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_A 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 0.000 176.915 176.870 0.075 0.000 1.165 16 L CA 0.000 54.884 54.840 0.074 0.000 0.813 16 L CB 0.000 42.184 42.059 0.208 0.000 0.961 17 K N 1.588 122.054 120.400 0.111 0.000 4.447 17 K HA 0.826 5.147 4.320 0.002 0.000 0.186 17 K C 0.869 177.655 176.600 0.309 0.000 1.136 17 K CA 0.233 56.615 56.287 0.160 0.000 1.893 17 K CB -0.577 31.976 32.500 0.088 0.000 2.651 17 K HN 0.139 nan 8.250 nan 0.000 0.552 18 G N -1.797 107.077 108.800 0.123 0.000 2.667 18 G HA2 0.590 4.551 3.960 0.002 0.000 0.310 18 G HA3 0.590 4.551 3.960 0.002 0.000 0.310 18 G C -0.139 174.721 174.900 -0.067 0.000 1.259 18 G CA -0.499 44.550 45.100 -0.085 0.000 1.019 18 G HN 0.626 nan 8.290 nan 0.000 0.496 19 G N -2.267 106.399 108.800 -0.224 0.000 2.178 19 G HA2 0.364 4.325 3.960 0.002 0.000 0.147 19 G HA3 0.364 4.325 3.960 0.002 0.000 0.147 19 G C -1.337 173.475 174.900 -0.147 0.000 1.245 19 G CA 0.300 45.324 45.100 -0.126 0.000 1.275 19 G HN 1.666 nan 8.290 nan 0.000 0.491 20 V N 0.804 120.677 119.914 -0.068 0.000 2.817 20 V HA 0.613 4.734 4.120 0.002 0.000 0.303 20 V C -0.617 175.437 176.094 -0.066 0.000 1.151 20 V CA -0.429 61.830 62.300 -0.070 0.000 0.929 20 V CB 1.686 33.479 31.823 -0.050 0.000 1.030 20 V HN 0.740 nan 8.190 nan 0.000 0.427 21 I N 4.794 125.285 120.570 -0.132 0.000 2.404 21 I HA 0.572 4.743 4.170 0.002 0.000 0.293 21 I C -0.283 175.836 176.117 0.004 0.000 0.992 21 I CA -0.345 60.866 61.300 -0.148 0.000 1.149 21 I CB 1.795 39.518 38.000 -0.463 0.000 1.315 21 I HN 0.443 nan 8.210 nan 0.000 0.446 22 M N 4.556 124.195 119.600 0.063 0.000 2.311 22 M HA 0.349 4.830 4.480 0.002 0.000 0.325 22 M C -1.142 175.253 176.300 0.158 0.000 1.061 22 M CA -0.915 54.467 55.300 0.137 0.000 0.957 22 M CB 1.686 34.384 32.600 0.164 0.000 1.646 22 M HN 0.376 nan 8.290 nan 0.000 0.434 23 D N 2.895 123.402 120.400 0.179 0.000 2.425 23 D HA 0.309 4.950 4.640 0.002 0.000 0.247 23 D C -0.508 175.856 176.300 0.107 0.000 1.147 23 D CA 0.223 54.303 54.000 0.133 0.000 0.879 23 D CB 0.849 41.722 40.800 0.122 0.000 1.179 23 D HN 0.390 nan 8.370 nan 0.000 0.456 24 V N -0.064 119.856 119.914 0.010 0.000 2.841 24 V HA 0.528 4.649 4.120 0.002 0.000 0.310 24 V C 0.516 176.535 176.094 -0.126 0.000 1.090 24 V CA -0.873 61.352 62.300 -0.126 0.000 0.930 24 V CB 1.737 33.487 31.823 -0.121 0.000 1.014 24 V HN 0.311 nan 8.190 nan 0.000 0.425 25 V N 0.321 120.120 119.914 -0.193 0.000 3.645 25 V HA 0.459 4.580 4.120 0.002 0.000 0.275 25 V C 0.662 176.682 176.094 -0.122 0.000 1.356 25 V CA 1.101 63.325 62.300 -0.126 0.000 1.051 25 V CB -0.233 31.531 31.823 -0.099 0.000 0.828 25 V HN 1.317 nan 8.190 nan 0.000 0.441 26 T N -4.374 110.082 114.554 -0.164 0.000 2.883 26 T HA 0.621 4.972 4.350 0.002 0.000 0.296 26 T C -2.404 172.230 174.700 -0.110 0.000 1.117 26 T CA -1.364 60.664 62.100 -0.120 0.000 1.006 26 T CB 1.720 70.518 68.868 -0.117 0.000 1.191 26 T HN -0.077 nan 8.240 nan 0.000 0.508 27 P HA -0.081 nan 4.420 nan 0.000 0.216 27 P C 1.462 178.731 177.300 -0.052 0.000 1.150 27 P CA 0.995 64.064 63.100 -0.051 0.000 0.843 27 P CB 0.139 31.819 31.700 -0.034 0.000 0.787 28 E N -0.330 119.833 120.200 -0.061 0.000 2.106 28 E HA -0.181 4.170 4.350 0.002 0.000 0.192 28 E C 2.063 178.625 176.600 -0.064 0.000 0.984 28 E CA 1.111 57.485 56.400 -0.044 0.000 0.806 28 E CB -0.501 29.180 29.700 -0.032 0.000 0.750 28 E HN 0.478 nan 8.360 nan 0.000 0.458 29 Q N 0.205 119.890 119.800 -0.192 0.000 2.079 29 Q HA -0.059 4.282 4.340 0.002 0.000 0.200 29 Q C 2.213 178.142 176.000 -0.118 0.000 0.974 29 Q CA 1.274 56.847 55.803 -0.384 0.000 0.840 29 Q CB -0.165 27.999 28.738 -0.957 0.000 0.898 29 Q HN 0.214 nan 8.270 nan 0.000 0.430 30 A N 1.749 124.516 122.820 -0.088 0.000 1.883 30 A HA -0.228 4.094 4.320 0.002 0.000 0.217 30 A C 1.964 179.568 177.584 0.034 0.000 1.186 30 A CA 1.506 53.538 52.037 -0.008 0.000 0.624 30 A CB -0.355 18.634 19.000 -0.018 0.000 0.822 30 A HN 0.172 nan 8.150 nan 0.000 0.444 31 K N -0.597 119.816 120.400 0.022 0.000 2.063 31 K HA -0.116 4.205 4.320 0.002 0.000 0.208 31 K C 1.870 178.509 176.600 0.065 0.000 1.048 31 K CA 1.598 57.906 56.287 0.035 0.000 0.928 31 K CB -0.413 32.101 32.500 0.023 0.000 0.713 31 K HN 0.559 nan 8.250 nan 0.000 0.442 32 I N 0.903 121.536 120.570 0.105 0.000 2.226 32 I HA -0.280 3.891 4.170 0.002 0.000 0.245 32 I C 2.531 178.744 176.117 0.159 0.000 1.100 32 I CA 1.034 62.427 61.300 0.156 0.000 1.374 32 I CB -0.372 37.801 38.000 0.288 0.000 1.057 32 I HN 0.149 nan 8.210 nan 0.000 0.413 33 A N 0.207 123.150 122.820 0.205 0.000 1.883 33 A HA -0.293 4.028 4.320 0.002 0.000 0.217 33 A C 2.289 179.922 177.584 0.082 0.000 1.186 33 A CA 2.092 54.226 52.037 0.161 0.000 0.624 33 A CB -0.693 18.412 19.000 0.175 0.000 0.822 33 A HN 0.495 nan 8.150 nan 0.000 0.444 34 E N 0.272 120.511 120.200 0.065 0.000 2.031 34 E HA -0.254 4.097 4.350 0.002 0.000 0.193 34 E C 2.034 178.655 176.600 0.036 0.000 0.994 34 E CA 1.651 58.076 56.400 0.041 0.000 0.800 34 E CB -0.182 29.538 29.700 0.034 0.000 0.752 34 E HN 0.743 nan 8.360 nan 0.000 0.447 35 K N -0.189 120.235 120.400 0.040 0.000 2.362 35 K HA -0.003 4.319 4.320 0.002 0.000 0.200 35 K C 1.867 178.484 176.600 0.028 0.000 1.046 35 K CA 1.289 57.596 56.287 0.032 0.000 0.952 35 K CB 0.089 32.608 32.500 0.031 0.000 0.753 35 K HN -0.089 nan 8.250 nan 0.000 0.466 36 S N 0.358 116.077 115.700 0.031 0.000 2.522 36 S HA 0.086 4.557 4.470 0.002 0.000 0.227 36 S C 1.203 175.812 174.600 0.014 0.000 0.986 36 S CA 0.755 58.966 58.200 0.018 0.000 0.929 36 S CB 0.093 63.300 63.200 0.010 0.000 0.769 36 S HN 0.753 nan 8.310 nan 0.000 0.529 37 G N 0.968 109.778 108.800 0.017 0.000 2.144 37 G HA2 -0.118 3.844 3.960 0.002 0.000 0.218 37 G HA3 -0.118 3.844 3.960 0.002 0.000 0.218 37 G C 0.153 175.055 174.900 0.004 0.000 0.988 37 G CA -0.198 44.908 45.100 0.010 0.000 0.659 37 G HN 0.801 nan 8.290 nan 0.000 0.522 38 A N -0.817 122.010 122.820 0.011 0.000 2.520 38 A HA 0.431 4.753 4.320 0.002 0.000 0.235 38 A C 1.711 179.295 177.584 -0.001 0.000 1.065 38 A CA 0.918 52.958 52.037 0.005 0.000 0.764 38 A CB 0.202 19.217 19.000 0.025 0.000 1.002 38 A HN 1.070 nan 8.150 nan 0.000 0.502 39 C N 1.260 120.551 119.300 -0.014 0.000 2.533 39 C HA 0.499 4.960 4.460 0.002 0.000 0.272 39 C C 1.441 176.414 174.990 -0.028 0.000 1.371 39 C CA 1.003 60.013 59.018 -0.014 0.000 1.758 39 C CB -1.463 26.272 27.740 -0.008 0.000 1.972 39 C HN 1.032 nan 8.230 nan 0.000 0.522 40 A N -0.496 122.295 122.820 -0.047 0.000 2.602 40 A HA 0.691 5.012 4.320 0.002 0.000 0.290 40 A C -0.942 176.630 177.584 -0.021 0.000 1.114 40 A CA -0.135 51.874 52.037 -0.047 0.000 0.683 40 A CB 0.746 19.670 19.000 -0.128 0.000 1.281 40 A HN 0.552 nan 8.150 nan 0.000 0.416 41 V N -1.859 118.057 119.914 0.003 0.000 2.919 41 V HA 0.911 5.032 4.120 0.002 0.000 0.316 41 V C -0.358 175.757 176.094 0.035 0.000 1.077 41 V CA -0.768 61.548 62.300 0.026 0.000 0.977 41 V CB 1.699 33.541 31.823 0.032 0.000 1.039 41 V HN 1.276 nan 8.190 nan 0.000 0.441 42 M N 3.928 123.565 119.600 0.061 0.000 2.043 42 M HA 0.820 5.301 4.480 0.002 0.000 0.322 42 M C -0.168 176.152 176.300 0.033 0.000 0.962 42 M CA -0.306 55.033 55.300 0.066 0.000 0.927 42 M CB 0.559 33.234 32.600 0.124 0.000 1.466 42 M HN 1.220 nan 8.290 nan 0.000 0.412 43 A N 5.814 128.640 122.820 0.011 0.000 2.409 43 A HA 0.665 4.986 4.320 0.002 0.000 0.262 43 A C -1.019 176.555 177.584 -0.016 0.000 1.113 43 A CA -0.282 51.749 52.037 -0.009 0.000 0.790 43 A CB 0.138 19.129 19.000 -0.015 0.000 1.046 43 A HN 0.932 nan 8.150 nan 0.000 0.496 44 L N 2.264 123.472 121.223 -0.024 0.000 2.464 44 L HA 0.315 4.657 4.340 0.002 0.000 0.266 44 L C 1.208 178.058 176.870 -0.033 0.000 0.965 44 L CA -0.385 54.440 54.840 -0.025 0.000 0.833 44 L CB 2.262 44.313 42.059 -0.014 0.000 1.296 44 L HN 1.073 nan 8.230 nan 0.000 0.405 45 E N 0.887 121.068 120.200 -0.032 0.000 2.318 45 E HA 0.099 4.451 4.350 0.002 0.000 0.193 45 E C -0.007 176.576 176.600 -0.028 0.000 0.998 45 E CA 0.165 56.546 56.400 -0.033 0.000 0.859 45 E CB 0.810 30.491 29.700 -0.031 0.000 0.812 45 E HN 0.392 nan 8.360 nan 0.000 0.492 46 S N -0.167 115.519 115.700 -0.022 0.000 2.661 46 S HA 0.518 4.989 4.470 0.002 0.000 0.285 46 S C -0.716 173.880 174.600 -0.007 0.000 1.138 46 S CA -0.802 57.389 58.200 -0.015 0.000 0.855 46 S CB 1.478 64.670 63.200 -0.012 0.000 1.136 46 S HN 0.158 nan 8.310 nan 0.000 0.484 47 I N 2.936 123.507 120.570 0.002 0.000 2.325 47 I HA 0.299 4.470 4.170 0.002 0.000 0.291 47 I C -1.792 174.331 176.117 0.009 0.000 1.019 47 I CA -1.910 59.397 61.300 0.012 0.000 1.302 47 I CB 1.310 39.325 38.000 0.024 0.000 1.401 47 I HN 0.443 nan 8.210 nan 0.000 0.485 48 P HA 0.004 nan 4.420 nan 0.000 0.241 48 P C 1.159 178.465 177.300 0.009 0.000 1.191 48 P CA 0.354 63.456 63.100 0.003 0.000 0.771 48 P CB 0.303 32.000 31.700 -0.005 0.000 0.929 49 A N 0.634 123.463 122.820 0.014 0.000 1.898 49 A HA -0.182 4.139 4.320 0.002 0.000 0.216 49 A C 1.882 179.475 177.584 0.016 0.000 1.181 49 A CA 1.714 53.761 52.037 0.017 0.000 0.620 49 A CB -1.274 17.739 19.000 0.021 0.000 0.819 49 A HN 0.067 nan 8.150 nan 0.000 0.442 50 D N -0.274 120.135 120.400 0.015 0.000 2.158 50 D HA -0.186 4.455 4.640 0.002 0.000 0.197 50 D C 1.911 178.218 176.300 0.011 0.000 0.995 50 D CA 1.531 55.539 54.000 0.013 0.000 0.846 50 D CB -0.303 40.504 40.800 0.011 0.000 0.941 50 D HN 0.472 nan 8.370 nan 0.000 0.456 51 M N -0.593 119.013 119.600 0.010 0.000 2.447 51 M HA 0.049 4.530 4.480 0.002 0.000 0.266 51 M C 2.271 178.579 176.300 0.013 0.000 1.120 51 M CA 0.284 55.590 55.300 0.009 0.000 1.166 51 M CB 0.161 32.763 32.600 0.004 0.000 1.349 51 M HN -0.123 nan 8.290 nan 0.000 0.463 52 R N 0.962 121.472 120.500 0.016 0.000 2.081 52 R HA -0.142 4.199 4.340 0.002 0.000 0.235 52 R C 2.027 178.340 176.300 0.022 0.000 1.131 52 R CA 1.526 57.640 56.100 0.023 0.000 0.960 52 R CB -0.025 30.291 30.300 0.026 0.000 0.856 52 R HN 0.317 nan 8.270 nan 0.000 0.436 53 K N -0.143 120.268 120.400 0.019 0.000 2.020 53 K HA -0.148 4.173 4.320 0.002 0.000 0.212 53 K C 2.081 178.690 176.600 0.015 0.000 1.050 53 K CA 2.167 58.465 56.287 0.017 0.000 0.929 53 K CB -0.179 32.330 32.500 0.015 0.000 0.714 53 K HN 0.119 nan 8.250 nan 0.000 0.443 54 S N -0.627 115.081 115.700 0.014 0.000 2.374 54 S HA -0.155 4.316 4.470 0.002 0.000 0.227 54 S C 1.694 176.302 174.600 0.014 0.000 1.037 54 S CA 1.472 59.679 58.200 0.012 0.000 1.024 54 S CB -0.319 62.887 63.200 0.010 0.000 0.861 54 S HN 0.673 nan 8.310 nan 0.000 0.456 55 G N 0.088 108.899 108.800 0.018 0.000 2.229 55 G HA2 -0.149 3.813 3.960 0.002 0.000 0.189 55 G HA3 -0.149 3.813 3.960 0.002 0.000 0.189 55 G C -0.027 174.888 174.900 0.024 0.000 1.000 55 G CA -0.377 44.736 45.100 0.021 0.000 0.663 55 G HN 0.290 nan 8.290 nan 0.000 0.493 56 K N 0.749 121.161 120.400 0.020 0.000 2.219 56 K HA 0.500 4.822 4.320 0.002 0.000 0.258 56 K C 0.613 177.225 176.600 0.020 0.000 1.008 56 K CA -0.333 55.964 56.287 0.016 0.000 0.928 56 K CB 1.664 34.170 32.500 0.010 0.000 0.983 56 K HN 0.105 nan 8.250 nan 0.000 0.484 57 V N 2.370 122.294 119.914 0.017 0.000 2.488 57 V HA 0.047 4.169 4.120 0.002 0.000 0.277 57 V C 0.100 176.195 176.094 0.001 0.000 1.046 57 V CA -0.600 61.710 62.300 0.016 0.000 0.986 57 V CB 0.612 32.446 31.823 0.018 0.000 0.989 57 V HN 0.727 nan 8.190 nan 0.000 0.475 58 C N 6.881 126.178 119.300 -0.006 0.000 2.295 58 C HA 0.705 5.166 4.460 0.002 0.000 0.331 58 C C 0.561 175.529 174.990 -0.037 0.000 1.280 58 C CA -0.966 58.040 59.018 -0.020 0.000 1.746 58 C CB 0.074 27.803 27.740 -0.019 0.000 2.328 58 C HN 0.907 nan 8.230 nan 0.000 0.521 59 R N 1.711 122.182 120.500 -0.047 0.000 2.960 59 R HA 0.576 4.917 4.340 0.002 0.000 0.249 59 R C -0.196 176.053 176.300 -0.086 0.000 1.192 59 R CA -1.063 54.992 56.100 -0.074 0.000 1.035 59 R CB 0.961 31.215 30.300 -0.076 0.000 1.234 59 R HN 0.758 nan 8.270 nan 0.000 0.493 60 M N 1.208 120.735 119.600 -0.123 0.000 2.216 60 M HA -0.046 4.435 4.480 0.002 0.000 0.328 60 M C -0.519 175.731 176.300 -0.082 0.000 1.062 60 M CA 1.150 56.382 55.300 -0.114 0.000 1.012 60 M CB 0.516 33.022 32.600 -0.157 0.000 1.622 60 M HN 0.522 nan 8.290 nan 0.000 0.448 61 S N 2.341 118.002 115.700 -0.066 0.000 2.632 61 S HA 0.113 4.584 4.470 0.002 0.000 0.271 61 S C -0.517 174.053 174.600 -0.049 0.000 1.260 61 S CA -0.760 57.409 58.200 -0.051 0.000 1.010 61 S CB 0.947 64.121 63.200 -0.043 0.000 0.965 61 S HN 0.765 nan 8.310 nan 0.000 0.534 62 D N 1.483 121.858 120.400 -0.040 0.000 2.487 62 D HA 0.067 4.709 4.640 0.002 0.000 0.243 62 D C -1.664 174.616 176.300 -0.032 0.000 1.154 62 D CA -1.537 52.442 54.000 -0.035 0.000 0.876 62 D CB 0.949 41.732 40.800 -0.029 0.000 1.161 62 D HN 0.051 nan 8.370 nan 0.000 0.478 63 P HA -0.179 nan 4.420 nan 0.000 0.217 63 P C 1.320 178.607 177.300 -0.021 0.000 1.148 63 P CA 1.273 64.358 63.100 -0.025 0.000 0.828 63 P CB 0.174 31.862 31.700 -0.020 0.000 0.783 64 K N 0.143 120.531 120.400 -0.020 0.000 2.032 64 K HA -0.202 4.119 4.320 0.002 0.000 0.209 64 K C 1.926 178.515 176.600 -0.020 0.000 1.048 64 K CA 2.361 58.638 56.287 -0.017 0.000 0.927 64 K CB -0.469 32.021 32.500 -0.016 0.000 0.712 64 K HN 0.075 nan 8.250 nan 0.000 0.441 65 M N -0.229 119.357 119.600 -0.023 0.000 2.254 65 M HA -0.022 4.459 4.480 0.002 0.000 0.265 65 M C 1.640 177.924 176.300 -0.027 0.000 1.066 65 M CA 1.513 56.797 55.300 -0.026 0.000 1.123 65 M CB -0.407 32.175 32.600 -0.030 0.000 1.388 65 M HN 0.086 nan 8.290 nan 0.000 0.425 66 I N 0.289 120.843 120.570 -0.026 0.000 2.252 66 I HA -0.204 3.968 4.170 0.002 0.000 0.245 66 I C 2.507 178.613 176.117 -0.019 0.000 1.102 66 I CA 1.345 62.631 61.300 -0.024 0.000 1.385 66 I CB -0.564 37.420 38.000 -0.025 0.000 1.064 66 I HN 0.330 nan 8.210 nan 0.000 0.414 67 K N 1.295 121.684 120.400 -0.017 0.000 2.026 67 K HA -0.209 4.112 4.320 0.002 0.000 0.208 67 K C 1.643 178.235 176.600 -0.013 0.000 1.048 67 K CA 1.829 58.108 56.287 -0.014 0.000 0.929 67 K CB -0.439 32.053 32.500 -0.012 0.000 0.713 67 K HN 0.155 nan 8.250 nan 0.000 0.439 68 D N 0.164 120.555 120.400 -0.016 0.000 2.158 68 D HA -0.167 4.474 4.640 0.002 0.000 0.197 68 D C 1.917 178.206 176.300 -0.018 0.000 0.995 68 D CA 1.307 55.297 54.000 -0.017 0.000 0.846 68 D CB -0.120 40.668 40.800 -0.020 0.000 0.941 68 D HN 0.300 nan 8.370 nan 0.000 0.456 69 I N 0.091 120.648 120.570 -0.021 0.000 2.252 69 I HA -0.227 3.944 4.170 0.002 0.000 0.245 69 I C 2.433 178.543 176.117 -0.011 0.000 1.102 69 I CA 0.708 61.995 61.300 -0.021 0.000 1.385 69 I CB -0.111 37.874 38.000 -0.025 0.000 1.064 69 I HN -0.062 nan 8.210 nan 0.000 0.414 70 M N 0.234 119.829 119.600 -0.008 0.000 2.195 70 M HA -0.234 4.247 4.480 0.002 0.000 0.260 70 M C 1.662 177.961 176.300 -0.002 0.000 1.066 70 M CA 1.616 56.914 55.300 -0.003 0.000 1.089 70 M CB -0.459 32.139 32.600 -0.004 0.000 1.377 70 M HN 0.246 nan 8.290 nan 0.000 0.411 71 N N -0.400 118.298 118.700 -0.005 0.000 2.457 71 N HA -0.047 4.694 4.740 0.002 0.000 0.180 71 N C 1.699 177.208 175.510 -0.002 0.000 1.050 71 N CA 1.471 54.519 53.050 -0.003 0.000 0.906 71 N CB -0.185 38.298 38.487 -0.005 0.000 0.968 71 N HN 0.403 nan 8.380 nan 0.000 0.445 72 S N -0.968 114.730 115.700 -0.004 0.000 2.524 72 S HA 0.155 4.626 4.470 0.002 0.000 0.216 72 S C 0.695 175.296 174.600 0.003 0.000 0.987 72 S CA -0.255 57.943 58.200 -0.003 0.000 0.909 72 S CB -0.197 62.998 63.200 -0.009 0.000 0.781 72 S HN 0.007 nan 8.310 nan 0.000 0.521 73 V N -1.109 118.808 119.914 0.005 0.000 3.130 73 V HA 0.787 4.909 4.120 0.002 0.000 0.310 73 V C 0.442 176.543 176.094 0.012 0.000 1.158 73 V CA -0.278 62.028 62.300 0.011 0.000 1.029 73 V CB 1.518 33.349 31.823 0.014 0.000 1.057 73 V HN 0.186 nan 8.190 nan 0.000 0.436 74 S N 1.045 116.753 115.700 0.014 0.000 2.523 74 S HA 0.346 4.817 4.470 0.002 0.000 0.217 74 S C 0.683 175.294 174.600 0.020 0.000 0.996 74 S CA 0.272 58.481 58.200 0.015 0.000 0.921 74 S CB -0.508 62.700 63.200 0.013 0.000 0.829 74 S HN 1.069 nan 8.310 nan 0.000 0.495 75 I N -0.183 120.399 120.570 0.021 0.000 2.823 75 I HA 0.486 4.657 4.170 0.002 0.000 0.290 75 I C -2.860 173.276 176.117 0.032 0.000 1.091 75 I CA -2.422 58.893 61.300 0.025 0.000 1.365 75 I CB -0.265 37.747 38.000 0.020 0.000 1.427 75 I HN -0.190 nan 8.210 nan 0.000 0.583 76 P HA 0.138 nan 4.420 nan 0.000 0.268 76 P C -0.842 176.495 177.300 0.062 0.000 1.205 76 P CA -0.127 63.021 63.100 0.080 0.000 0.771 76 P CB 0.784 32.572 31.700 0.146 0.000 0.858 77 V N 4.368 124.325 119.914 0.072 0.000 2.448 77 V HA 0.381 4.502 4.120 0.002 0.000 0.295 77 V C 0.328 176.467 176.094 0.074 0.000 1.025 77 V CA -0.372 61.958 62.300 0.050 0.000 0.859 77 V CB 1.229 33.068 31.823 0.026 0.000 0.988 77 V HN 0.491 nan 8.190 nan 0.000 0.431 78 M N 3.582 123.218 119.600 0.061 0.000 2.573 78 M HA 0.881 5.362 4.480 0.002 0.000 0.309 78 M C -0.129 176.182 176.300 0.018 0.000 1.202 78 M CA -0.513 54.824 55.300 0.062 0.000 0.975 78 M CB 2.032 34.674 32.600 0.070 0.000 1.600 78 M HN 0.697 nan 8.290 nan 0.000 0.479 79 A N 1.189 124.001 122.820 -0.015 0.000 2.587 79 A HA 0.728 5.049 4.320 0.002 0.000 0.293 79 A C -1.379 176.168 177.584 -0.061 0.000 1.087 79 A CA -0.954 51.060 52.037 -0.037 0.000 0.692 79 A CB 1.706 20.678 19.000 -0.048 0.000 1.291 79 A HN 0.802 nan 8.150 nan 0.000 0.407 80 K N 0.119 120.483 120.400 -0.060 0.000 2.118 80 K HA 0.692 5.013 4.320 0.002 0.000 0.254 80 K C -0.491 176.063 176.600 -0.076 0.000 0.961 80 K CA -0.658 55.588 56.287 -0.068 0.000 0.876 80 K CB 1.965 34.428 32.500 -0.063 0.000 1.077 80 K HN 0.808 nan 8.250 nan 0.000 0.440 81 V N -1.530 118.344 119.914 -0.066 0.000 3.130 81 V HA 0.549 4.670 4.120 0.002 0.000 0.310 81 V C -0.626 175.432 176.094 -0.060 0.000 1.158 81 V CA -1.424 60.834 62.300 -0.070 0.000 1.029 81 V CB 1.721 33.521 31.823 -0.039 0.000 1.057 81 V HN 0.676 nan 8.190 nan 0.000 0.436 82 R N 1.104 121.564 120.500 -0.066 0.000 2.582 82 R HA 0.544 4.886 4.340 0.002 0.000 0.271 82 R C -0.195 176.050 176.300 -0.091 0.000 1.078 82 R CA -0.540 55.511 56.100 -0.082 0.000 1.127 82 R CB 0.820 31.086 30.300 -0.058 0.000 1.038 82 R HN 0.697 nan 8.270 nan 0.000 0.500 83 I N 2.167 122.615 120.570 -0.203 0.000 2.821 83 I HA -0.177 3.995 4.170 0.002 0.000 0.294 83 I C 1.407 177.359 176.117 -0.274 0.000 1.210 83 I CA 1.488 62.596 61.300 -0.320 0.000 1.430 83 I CB 0.290 37.981 38.000 -0.516 0.000 1.356 83 I HN 1.043 nan 8.210 nan 0.000 0.563 84 G N 4.374 113.061 108.800 -0.188 0.000 2.205 84 G HA2 -0.341 3.620 3.960 0.002 0.000 0.261 84 G HA3 -0.341 3.620 3.960 0.002 0.000 0.261 84 G C 0.362 175.233 174.900 -0.049 0.000 0.980 84 G CA 0.139 45.200 45.100 -0.066 0.000 0.632 84 G HN 0.806 nan 8.290 nan 0.000 0.533 85 H N 0.690 119.683 119.070 -0.128 0.000 2.982 85 H HA 0.456 5.013 4.556 0.002 0.000 0.261 85 H C 1.678 176.940 175.328 -0.110 0.000 1.603 85 H CA -0.372 55.553 56.048 -0.206 0.000 1.398 85 H CB -0.471 29.191 29.762 -0.167 0.000 1.693 85 H HN 0.364 nan 8.280 nan 0.000 0.535 86 F N 1.205 121.269 119.950 0.191 0.000 2.558 86 F HA 0.012 4.540 4.527 0.002 0.000 0.298 86 F C 1.222 177.238 175.800 0.359 0.000 1.119 86 F CA -0.009 58.156 58.000 0.274 0.000 1.451 86 F CB -0.648 38.507 39.000 0.258 0.000 1.091 86 F HN 0.238 nan 8.300 nan 0.000 0.563 87 V N 0.825 120.891 119.914 0.253 0.000 2.535 87 V HA -0.155 3.966 4.120 0.002 0.000 0.246 87 V C 2.297 178.514 176.094 0.205 0.000 1.045 87 V CA 1.664 64.130 62.300 0.277 0.000 1.058 87 V CB -0.550 31.362 31.823 0.149 0.000 0.689 87 V HN 0.303 nan 8.190 nan 0.000 0.461 88 E N 0.755 121.014 120.200 0.098 0.000 2.097 88 E HA -0.261 4.090 4.350 0.002 0.000 0.196 88 E C 2.319 178.947 176.600 0.046 0.000 1.000 88 E CA 1.532 57.862 56.400 -0.118 0.000 0.804 88 E CB -0.320 29.145 29.700 -0.392 0.000 0.740 88 E HN 0.599 nan 8.360 nan 0.000 0.454 89 A N 1.101 124.017 122.820 0.160 0.000 1.930 89 A HA -0.248 4.073 4.320 0.002 0.000 0.217 89 A C 2.046 179.871 177.584 0.402 0.000 1.175 89 A CA 1.388 53.528 52.037 0.170 0.000 0.627 89 A CB -0.431 18.623 19.000 0.090 0.000 0.815 89 A HN 0.176 nan 8.150 nan 0.000 0.443 90 Q N -0.439 119.690 119.800 0.548 0.000 2.096 90 Q HA -0.162 4.179 4.340 0.002 0.000 0.204 90 Q C 1.970 178.095 176.000 0.208 0.000 0.982 90 Q CA 1.819 57.864 55.803 0.404 0.000 0.850 90 Q CB -0.366 28.534 28.738 0.270 0.000 0.901 90 Q HN 0.764 nan 8.270 nan 0.000 0.422 91 I N 0.005 120.659 120.570 0.141 0.000 2.252 91 I HA -0.240 3.931 4.170 0.002 0.000 0.245 91 I C 1.901 178.044 176.117 0.043 0.000 1.102 91 I CA 0.645 61.985 61.300 0.066 0.000 1.385 91 I CB -0.167 37.848 38.000 0.026 0.000 1.064 91 I HN 0.241 nan 8.210 nan 0.000 0.414 92 I N 0.671 121.260 120.570 0.032 0.000 2.439 92 I HA -0.227 3.944 4.170 0.002 0.000 0.251 92 I C 2.492 178.612 176.117 0.004 0.000 1.139 92 I CA 1.394 62.689 61.300 -0.009 0.000 1.438 92 I CB -1.126 36.841 38.000 -0.055 0.000 1.085 92 I HN 0.379 nan 8.210 nan 0.000 0.427 93 E N 1.341 121.580 120.200 0.065 0.000 2.051 93 E HA -0.203 4.148 4.350 0.002 0.000 0.192 93 E C 2.319 178.952 176.600 0.054 0.000 0.991 93 E CA 1.419 57.870 56.400 0.085 0.000 0.799 93 E CB 0.048 29.893 29.700 0.242 0.000 0.748 93 E HN 0.374 nan 8.360 nan 0.000 0.449 94 A N 1.100 123.955 122.820 0.059 0.000 1.986 94 A HA -0.201 4.120 4.320 0.002 0.000 0.220 94 A C 2.119 179.712 177.584 0.015 0.000 1.171 94 A CA 1.362 53.418 52.037 0.032 0.000 0.640 94 A CB -0.648 18.371 19.000 0.032 0.000 0.811 94 A HN 0.404 nan 8.150 nan 0.000 0.451 95 L N -0.600 120.629 121.223 0.010 0.000 2.275 95 L HA -0.041 4.300 4.340 0.002 0.000 0.215 95 L C 0.676 177.542 176.870 -0.007 0.000 1.119 95 L CA 1.905 56.744 54.840 -0.002 0.000 0.790 95 L CB -0.665 41.389 42.059 -0.009 0.000 0.919 95 L HN 0.610 nan 8.230 nan 0.000 0.443 96 E N -0.925 119.269 120.200 -0.009 0.000 2.759 96 E HA -0.176 4.175 4.350 0.002 0.000 0.280 96 E C 0.358 176.942 176.600 -0.026 0.000 1.009 96 E CA 0.436 56.825 56.400 -0.017 0.000 0.849 96 E CB -2.606 27.086 29.700 -0.012 0.000 1.415 96 E HN 0.467 nan 8.360 nan 0.000 0.412 97 V N -1.938 117.957 119.914 -0.031 0.000 3.332 97 V HA -0.055 4.066 4.120 0.002 0.000 0.305 97 V C 1.325 177.389 176.094 -0.051 0.000 1.114 97 V CA 0.729 63.011 62.300 -0.031 0.000 1.194 97 V CB 0.882 32.683 31.823 -0.036 0.000 1.027 97 V HN 0.071 nan 8.190 nan 0.000 0.492 98 D N 0.301 120.691 120.400 -0.016 0.000 2.213 98 D HA 0.111 4.753 4.640 0.002 0.000 0.205 98 D C -0.131 176.020 176.300 -0.247 0.000 0.961 98 D CA 1.679 55.636 54.000 -0.070 0.000 0.853 98 D CB 0.176 41.031 40.800 0.091 0.000 0.967 98 D HN 0.740 nan 8.370 nan 0.000 0.496 99 Y N -0.597 119.638 120.300 -0.109 0.000 2.534 99 Y HA 0.432 4.983 4.550 0.002 0.000 0.345 99 Y C -0.290 175.470 175.900 -0.233 0.000 1.031 99 Y CA -0.887 57.118 58.100 -0.158 0.000 1.022 99 Y CB 2.186 40.583 38.460 -0.106 0.000 1.292 99 Y HN -0.341 nan 8.280 nan 0.000 0.459 100 I N 2.355 122.757 120.570 -0.279 0.000 2.404 100 I HA 0.226 4.397 4.170 0.002 0.000 0.293 100 I C -1.070 174.889 176.117 -0.264 0.000 0.992 100 I CA -0.587 60.453 61.300 -0.433 0.000 1.149 100 I CB 1.559 38.950 38.000 -1.016 0.000 1.315 100 I HN 0.572 nan 8.210 nan 0.000 0.446 101 D N 6.443 126.773 120.400 -0.117 0.000 2.392 101 D HA 0.092 4.733 4.640 0.002 0.000 0.228 101 D C -0.323 175.974 176.300 -0.006 0.000 1.074 101 D CA -0.313 53.665 54.000 -0.037 0.000 0.838 101 D CB 1.106 41.866 40.800 -0.067 0.000 1.067 101 D HN 0.470 nan 8.370 nan 0.000 0.511 102 E N 2.995 123.250 120.200 0.091 0.000 1.996 102 E HA 0.224 4.576 4.350 0.002 0.000 0.280 102 E C -1.124 175.479 176.600 0.004 0.000 1.092 102 E CA -0.319 56.133 56.400 0.087 0.000 0.862 102 E CB 0.343 30.145 29.700 0.170 0.000 1.066 102 E HN 0.246 nan 8.360 nan 0.000 0.396 103 S N 3.842 119.513 115.700 -0.048 0.000 2.478 103 S HA 0.074 4.545 4.470 0.002 0.000 0.312 103 S C 0.826 175.370 174.600 -0.093 0.000 1.094 103 S CA -0.788 57.367 58.200 -0.075 0.000 1.081 103 S CB 1.239 64.386 63.200 -0.087 0.000 1.007 103 S HN 0.656 nan 8.310 nan 0.000 0.475 104 E N 4.575 124.726 120.200 -0.082 0.000 2.478 104 E HA -0.048 4.303 4.350 0.002 0.000 0.198 104 E C 1.277 177.839 176.600 -0.063 0.000 1.046 104 E CA 0.667 57.015 56.400 -0.087 0.000 0.870 104 E CB -0.389 29.285 29.700 -0.044 0.000 0.818 104 E HN 0.475 nan 8.360 nan 0.000 0.527 105 V N 1.518 121.397 119.914 -0.059 0.000 2.453 105 V HA -0.096 4.025 4.120 0.002 0.000 0.247 105 V C 1.806 177.875 176.094 -0.042 0.000 1.048 105 V CA 0.866 63.142 62.300 -0.040 0.000 1.049 105 V CB -0.386 31.410 31.823 -0.044 0.000 0.672 105 V HN 0.199 nan 8.190 nan 0.000 0.457 106 L N 0.007 121.192 121.223 -0.063 0.000 2.476 106 L HA 0.166 4.507 4.340 0.002 0.000 0.255 106 L C 0.661 177.481 176.870 -0.084 0.000 1.218 106 L CA -0.064 54.737 54.840 -0.066 0.000 0.819 106 L CB -0.068 41.945 42.059 -0.077 0.000 1.119 106 L HN 0.109 nan 8.230 nan 0.000 0.485 107 T N 1.538 116.051 114.554 -0.068 0.000 2.769 107 T HA 0.197 4.549 4.350 0.002 0.000 0.293 107 T C -2.291 172.301 174.700 -0.180 0.000 0.931 107 T CA -0.929 61.128 62.100 -0.072 0.000 1.139 107 T CB 0.499 69.363 68.868 -0.006 0.000 0.881 107 T HN 0.297 nan 8.240 nan 0.000 0.532 108 P HA 0.263 nan 4.420 nan 0.000 0.271 108 P C 0.216 177.240 177.300 -0.460 0.000 1.216 108 P CA -0.284 62.454 63.100 -0.603 0.000 0.776 108 P CB 0.643 31.560 31.700 -1.305 0.000 0.881 109 A N 2.369 125.003 122.820 -0.310 0.000 2.030 109 A HA 0.031 4.352 4.320 0.002 0.000 0.215 109 A C 0.676 178.141 177.584 -0.198 0.000 1.164 109 A CA 1.176 53.101 52.037 -0.187 0.000 0.697 109 A CB -0.188 18.730 19.000 -0.137 0.000 0.827 109 A HN 0.501 nan 8.150 nan 0.000 0.457 110 D N -2.161 118.086 120.400 -0.255 0.000 2.479 110 D HA 0.256 4.898 4.640 0.002 0.000 0.246 110 D C -0.561 175.663 176.300 -0.126 0.000 1.336 110 D CA -0.653 53.289 54.000 -0.097 0.000 0.967 110 D CB 0.386 41.175 40.800 -0.019 0.000 1.275 110 D HN 0.274 nan 8.370 nan 0.000 0.577 111 W N 2.180 123.484 121.300 0.008 0.000 3.077 111 W HA 0.029 4.690 4.660 0.001 0.000 0.245 111 W C 1.661 178.197 176.519 0.029 0.000 1.316 111 W CA 0.320 57.670 57.345 0.008 0.000 1.537 111 W CB 0.590 30.056 29.460 0.010 0.000 1.131 111 W HN 0.355 nan 8.180 nan 0.000 0.695 112 T N -2.755 111.932 114.554 0.221 0.000 2.959 112 T HA 0.113 4.464 4.350 0.002 0.000 0.254 112 T C -0.081 174.556 174.700 -0.106 0.000 1.003 112 T CA 0.309 62.470 62.100 0.102 0.000 0.950 112 T CB 0.120 69.090 68.868 0.170 0.000 1.090 112 T HN -0.074 nan 8.240 nan 0.000 0.503 113 H N 1.395 120.525 119.070 0.100 0.000 3.018 113 H HA 0.284 4.841 4.556 0.002 0.000 0.334 113 H C -0.640 174.732 175.328 0.075 0.000 0.983 113 H CA -0.576 55.539 56.048 0.111 0.000 1.363 113 H CB 1.050 30.868 29.762 0.093 0.000 1.668 113 H HN 0.270 nan 8.280 nan 0.000 0.513 114 H N 2.375 121.483 119.070 0.064 0.000 2.671 114 H HA 0.153 4.710 4.556 0.002 0.000 0.372 114 H C 0.848 176.202 175.328 0.043 0.000 1.227 114 H CA -0.184 55.874 56.048 0.017 0.000 1.426 114 H CB 1.719 31.457 29.762 -0.040 0.000 1.480 114 H HN 0.441 nan 8.280 nan 0.000 0.611 115 I N 1.352 121.966 120.570 0.073 0.000 2.813 115 I HA -0.126 4.045 4.170 0.002 0.000 0.287 115 I C 0.744 176.821 176.117 -0.066 0.000 1.196 115 I CA 0.743 62.064 61.300 0.036 0.000 1.421 115 I CB 0.261 38.186 38.000 -0.124 0.000 1.365 115 I HN 0.441 nan 8.210 nan 0.000 0.591 116 E N 5.948 126.141 120.200 -0.011 0.000 1.814 116 E HA 0.051 4.402 4.350 0.002 0.000 0.264 116 E C 0.310 176.907 176.600 -0.005 0.000 1.179 116 E CA -0.085 56.303 56.400 -0.021 0.000 0.972 116 E CB 0.409 30.099 29.700 -0.017 0.000 1.077 116 E HN 0.419 nan 8.360 nan 0.000 0.417 117 K N 1.271 121.544 120.400 -0.212 0.000 2.296 117 K HA -0.095 4.226 4.320 0.002 0.000 0.200 117 K C 1.076 177.691 176.600 0.025 0.000 1.048 117 K CA 0.832 56.870 56.287 -0.414 0.000 0.966 117 K CB 0.204 32.194 32.500 -0.849 0.000 0.754 117 K HN 0.364 nan 8.250 nan 0.000 0.466 118 D N 1.181 121.598 120.400 0.028 0.000 2.378 118 D HA -0.144 4.497 4.640 0.002 0.000 0.222 118 D C 0.949 177.305 176.300 0.093 0.000 0.980 118 D CA 0.803 54.841 54.000 0.064 0.000 0.907 118 D CB -0.055 40.758 40.800 0.022 0.000 0.899 118 D HN 0.093 nan 8.370 nan 0.000 0.527 119 K N -0.695 119.787 120.400 0.137 0.000 2.444 119 K HA 0.136 4.457 4.320 0.002 0.000 0.193 119 K C -0.098 176.496 176.600 -0.010 0.000 1.024 119 K CA -0.055 56.251 56.287 0.033 0.000 1.077 119 K CB 0.270 32.728 32.500 -0.071 0.000 0.833 119 K HN 0.165 nan 8.250 nan 0.000 0.517 120 F N 0.444 120.441 119.950 0.078 0.000 2.470 120 F HA 0.237 4.765 4.527 0.002 0.000 0.329 120 F C 1.493 177.354 175.800 0.102 0.000 1.072 120 F CA -0.929 57.157 58.000 0.143 0.000 0.989 120 F CB 1.350 40.564 39.000 0.357 0.000 1.193 120 F HN -0.369 nan 8.300 nan 0.000 0.481 121 K N 0.725 121.259 120.400 0.224 0.000 2.186 121 K HA 0.059 4.380 4.320 0.002 0.000 0.202 121 K C 0.305 176.971 176.600 0.111 0.000 1.052 121 K CA 0.488 56.849 56.287 0.123 0.000 0.965 121 K CB 0.206 32.739 32.500 0.055 0.000 0.746 121 K HN 0.378 nan 8.250 nan 0.000 0.457 122 V N 4.523 124.519 119.914 0.136 0.000 2.637 122 V HA 0.092 4.213 4.120 0.002 0.000 0.296 122 V C -2.309 173.772 176.094 -0.022 0.000 1.046 122 V CA -1.758 60.525 62.300 -0.027 0.000 1.066 122 V CB 0.901 32.662 31.823 -0.102 0.000 0.968 122 V HN 0.077 nan 8.190 nan 0.000 0.483 123 P HA 0.304 nan 4.420 nan 0.000 0.277 123 P C -1.256 176.027 177.300 -0.028 0.000 1.240 123 P CA -0.063 63.023 63.100 -0.024 0.000 0.798 123 P CB 0.605 32.218 31.700 -0.144 0.000 0.979 124 F N 0.234 120.199 119.950 0.025 0.000 2.522 124 F HA 0.435 4.963 4.527 0.002 0.000 0.324 124 F C 0.266 176.104 175.800 0.062 0.000 1.077 124 F CA -0.868 57.144 58.000 0.020 0.000 0.944 124 F CB 2.171 41.144 39.000 -0.046 0.000 1.175 124 F HN 0.022 nan 8.300 nan 0.000 0.468 125 V N 3.274 123.311 119.914 0.206 0.000 2.513 125 V HA 0.639 4.760 4.120 0.002 0.000 0.299 125 V C -1.053 175.100 176.094 0.098 0.000 1.035 125 V CA -0.406 61.969 62.300 0.125 0.000 0.889 125 V CB 1.154 33.017 31.823 0.067 0.000 0.988 125 V HN 0.906 nan 8.190 nan 0.000 0.440 126 C N 4.077 123.414 119.300 0.062 0.000 2.889 126 C HA 0.855 5.316 4.460 0.002 0.000 0.307 126 C C 0.690 175.678 174.990 -0.004 0.000 1.251 126 C CA -0.647 58.393 59.018 0.036 0.000 1.593 126 C CB 1.455 29.221 27.740 0.043 0.000 2.104 126 C HN 1.092 nan 8.230 nan 0.000 0.476 127 G N 0.343 109.132 108.800 -0.018 0.000 2.476 127 G HA2 0.696 4.657 3.960 0.002 0.000 0.286 127 G HA3 0.696 4.657 3.960 0.002 0.000 0.286 127 G C -0.824 174.049 174.900 -0.044 0.000 1.177 127 G CA 0.079 45.158 45.100 -0.035 0.000 0.870 127 G HN 1.403 nan 8.290 nan 0.000 0.528 128 A N 0.791 123.572 122.820 -0.065 0.000 2.566 128 A HA 0.650 4.971 4.320 0.002 0.000 0.297 128 A C 0.297 177.760 177.584 -0.201 0.000 1.059 128 A CA -0.410 51.565 52.037 -0.104 0.000 0.691 128 A CB 1.524 20.487 19.000 -0.062 0.000 1.282 128 A HN 0.855 nan 8.150 nan 0.000 0.401 129 K N 0.173 120.390 120.400 -0.305 0.000 2.373 129 K HA 0.299 4.620 4.320 0.002 0.000 0.200 129 K C -0.343 176.113 176.600 -0.240 0.000 1.054 129 K CA 0.906 56.827 56.287 -0.610 0.000 1.065 129 K CB 0.277 32.268 32.500 -0.848 0.000 0.886 129 K HN 0.717 nan 8.250 nan 0.000 0.546 130 D N -0.739 119.589 120.400 -0.120 0.000 2.759 130 D HA 0.028 4.669 4.640 0.002 0.000 0.321 130 D C 0.459 176.739 176.300 -0.033 0.000 1.267 130 D CA -0.869 53.105 54.000 -0.043 0.000 0.933 130 D CB 0.474 41.258 40.800 -0.028 0.000 1.431 130 D HN -0.104 nan 8.370 nan 0.000 0.504 131 L N 0.561 121.774 121.223 -0.016 0.000 2.072 131 L HA 0.237 4.578 4.340 0.002 0.000 0.205 131 L C 2.121 178.976 176.870 -0.024 0.000 1.079 131 L CA 2.590 57.422 54.840 -0.013 0.000 0.752 131 L CB -1.028 41.028 42.059 -0.004 0.000 0.906 131 L HN 0.704 nan 8.230 nan 0.000 0.436 132 G N -1.114 107.669 108.800 -0.028 0.000 2.459 132 G HA2 -0.328 3.633 3.960 0.002 0.000 0.217 132 G HA3 -0.328 3.633 3.960 0.002 0.000 0.217 132 G C 1.508 176.375 174.900 -0.055 0.000 1.183 132 G CA 0.864 45.942 45.100 -0.036 0.000 0.776 132 G HN 0.500 nan 8.290 nan 0.000 0.552 133 E N 0.204 120.364 120.200 -0.066 0.000 2.058 133 E HA -0.110 4.241 4.350 0.002 0.000 0.194 133 E C 2.919 179.464 176.600 -0.091 0.000 0.997 133 E CA 0.967 57.311 56.400 -0.094 0.000 0.801 133 E CB -0.221 29.421 29.700 -0.097 0.000 0.746 133 E HN 0.369 nan 8.360 nan 0.000 0.450 134 A N 0.897 123.679 122.820 -0.063 0.000 1.883 134 A HA -0.198 4.123 4.320 0.002 0.000 0.217 134 A C 2.177 179.736 177.584 -0.042 0.000 1.186 134 A CA 1.322 53.333 52.037 -0.043 0.000 0.624 134 A CB -0.744 18.245 19.000 -0.019 0.000 0.822 134 A HN 0.245 nan 8.150 nan 0.000 0.444 135 L N -1.263 119.937 121.223 -0.038 0.000 2.083 135 L HA -0.186 4.155 4.340 0.002 0.000 0.209 135 L C 2.855 179.695 176.870 -0.050 0.000 1.083 135 L CA 1.460 56.280 54.840 -0.034 0.000 0.752 135 L CB -0.626 41.419 42.059 -0.025 0.000 0.899 135 L HN 0.383 nan 8.230 nan 0.000 0.433 136 R N -0.265 120.192 120.500 -0.073 0.000 2.081 136 R HA -0.094 4.247 4.340 0.002 0.000 0.235 136 R C 2.487 178.717 176.300 -0.116 0.000 1.131 136 R CA 0.896 56.939 56.100 -0.096 0.000 0.960 136 R CB -0.229 29.995 30.300 -0.127 0.000 0.856 136 R HN 0.321 nan 8.270 nan 0.000 0.436 137 R N 0.784 121.207 120.500 -0.129 0.000 2.075 137 R HA -0.046 4.295 4.340 0.002 0.000 0.232 137 R C 2.289 178.551 176.300 -0.064 0.000 1.126 137 R CA 1.146 57.175 56.100 -0.118 0.000 0.963 137 R CB -0.632 29.609 30.300 -0.099 0.000 0.858 137 R HN 0.302 nan 8.270 nan 0.000 0.435 138 I N 1.457 122.003 120.570 -0.040 0.000 2.226 138 I HA -0.294 3.877 4.170 0.002 0.000 0.245 138 I C 2.188 178.292 176.117 -0.022 0.000 1.100 138 I CA 1.375 62.666 61.300 -0.016 0.000 1.374 138 I CB -0.417 37.580 38.000 -0.005 0.000 1.057 138 I HN 0.153 nan 8.210 nan 0.000 0.413 139 N N 1.243 119.923 118.700 -0.033 0.000 2.166 139 N HA -0.214 4.527 4.740 0.002 0.000 0.186 139 N C 1.596 177.086 175.510 -0.033 0.000 1.019 139 N CA 1.442 54.474 53.050 -0.029 0.000 0.856 139 N CB -0.034 38.433 38.487 -0.033 0.000 0.993 139 N HN 0.345 nan 8.380 nan 0.000 0.426 140 E N -1.640 118.529 120.200 -0.051 0.000 2.482 140 E HA 0.143 4.494 4.350 0.002 0.000 0.196 140 E C 0.830 177.388 176.600 -0.069 0.000 1.047 140 E CA 0.516 56.881 56.400 -0.058 0.000 0.869 140 E CB 0.069 29.726 29.700 -0.073 0.000 0.836 140 E HN 0.494 nan 8.360 nan 0.000 0.520 141 G N 0.543 109.314 108.800 -0.049 0.000 2.192 141 G HA2 -0.203 3.758 3.960 0.002 0.000 0.193 141 G HA3 -0.203 3.758 3.960 0.002 0.000 0.193 141 G C 0.383 175.282 174.900 -0.002 0.000 0.999 141 G CA -0.333 44.753 45.100 -0.024 0.000 0.659 141 G HN 0.443 nan 8.290 nan 0.000 0.503 142 A N 0.277 123.089 122.820 -0.012 0.000 2.587 142 A HA 0.578 4.899 4.320 0.002 0.000 0.235 142 A C 1.607 179.242 177.584 0.085 0.000 1.044 142 A CA 1.469 53.539 52.037 0.055 0.000 0.754 142 A CB 0.429 19.450 19.000 0.036 0.000 0.968 142 A HN 1.848 nan 8.150 nan 0.000 0.509 143 A N 2.396 125.298 122.820 0.135 0.000 2.267 143 A HA 0.509 4.831 4.320 0.002 0.000 0.213 143 A C 0.647 178.295 177.584 0.107 0.000 1.192 143 A CA 0.961 53.071 52.037 0.121 0.000 0.851 143 A CB -0.064 19.025 19.000 0.148 0.000 0.881 143 A HN 1.106 nan 8.150 nan 0.000 0.494 144 M N 0.358 120.017 119.600 0.098 0.000 2.365 144 M HA 0.459 4.940 4.480 0.002 0.000 0.288 144 M C -2.519 173.819 176.300 0.063 0.000 1.152 144 M CA -0.610 54.726 55.300 0.060 0.000 0.948 144 M CB 1.487 34.081 32.600 -0.009 0.000 1.729 144 M HN -0.058 nan 8.290 nan 0.000 0.487 145 I N 4.291 124.905 120.570 0.073 0.000 2.493 145 I HA 0.579 4.751 4.170 0.002 0.000 0.298 145 I C -0.381 175.811 176.117 0.125 0.000 0.998 145 I CA -0.402 60.943 61.300 0.075 0.000 1.137 145 I CB 1.897 39.935 38.000 0.063 0.000 1.310 145 I HN 0.783 nan 8.210 nan 0.000 0.445 146 R N 2.524 123.080 120.500 0.094 0.000 2.807 146 R HA 0.710 5.052 4.340 0.002 0.000 0.276 146 R C -0.547 175.804 176.300 0.085 0.000 0.979 146 R CA -0.664 55.524 56.100 0.147 0.000 0.928 146 R CB 1.260 31.616 30.300 0.093 0.000 1.191 146 R HN 0.426 nan 8.270 nan 0.000 0.471 147 T N 1.248 115.878 114.554 0.127 0.000 2.813 147 T HA 0.104 4.455 4.350 0.002 0.000 0.297 147 T C 0.809 175.586 174.700 0.129 0.000 1.036 147 T CA -0.307 61.868 62.100 0.126 0.000 1.044 147 T CB 0.994 69.951 68.868 0.149 0.000 0.993 147 T HN 0.591 nan 8.240 nan 0.000 0.535 148 K N 0.395 120.929 120.400 0.223 0.000 2.202 148 K HA 0.277 4.598 4.320 0.002 0.000 0.201 148 K C 1.252 177.970 176.600 0.197 0.000 1.051 148 K CA 0.510 56.891 56.287 0.157 0.000 0.977 148 K CB -0.190 32.338 32.500 0.047 0.000 0.792 148 K HN 0.917 nan 8.250 nan 0.000 0.469 149 G N 1.900 110.863 108.800 0.271 0.000 2.894 149 G HA2 -0.321 3.640 3.960 0.002 0.000 0.247 149 G HA3 -0.321 3.640 3.960 0.002 0.000 0.247 149 G C -0.794 174.149 174.900 0.071 0.000 1.442 149 G CA -0.229 44.917 45.100 0.077 0.000 0.897 149 G HN 0.349 nan 8.290 nan 0.000 0.550 150 E N 0.145 120.361 120.200 0.027 0.000 2.149 150 E HA 0.572 4.923 4.350 0.002 0.000 0.255 150 E C 0.494 177.110 176.600 0.027 0.000 0.888 150 E CA -0.222 56.196 56.400 0.030 0.000 0.742 150 E CB 0.541 30.248 29.700 0.012 0.000 1.164 150 E HN 1.076 nan 8.360 nan 0.000 0.422 151 A N 2.827 125.664 122.820 0.028 0.000 2.388 151 A HA 0.613 4.935 4.320 0.002 0.000 0.257 151 A C 1.149 178.747 177.584 0.023 0.000 1.095 151 A CA 0.633 52.684 52.037 0.023 0.000 0.791 151 A CB 0.521 19.529 19.000 0.013 0.000 1.029 151 A HN 0.966 nan 8.150 nan 0.000 0.489 152 G N 0.931 109.746 108.800 0.025 0.000 2.490 152 G HA2 -0.308 3.653 3.960 0.002 0.000 0.214 152 G HA3 -0.308 3.653 3.960 0.002 0.000 0.214 152 G C 1.341 176.254 174.900 0.022 0.000 1.151 152 G CA 1.034 46.148 45.100 0.024 0.000 0.684 152 G HN 1.945 nan 8.290 nan 0.000 0.518 153 T N 0.023 114.589 114.554 0.019 0.000 3.085 153 T HA 0.371 4.722 4.350 0.002 0.000 0.263 153 T C 2.617 177.324 174.700 0.013 0.000 1.127 153 T CA 1.778 63.887 62.100 0.015 0.000 1.103 153 T CB -0.298 68.577 68.868 0.012 0.000 0.921 153 T HN 2.405 nan 8.240 nan 0.000 0.510 154 G N 1.542 110.351 108.800 0.015 0.000 2.212 154 G HA2 -0.268 3.693 3.960 0.002 0.000 0.267 154 G HA3 -0.268 3.693 3.960 0.002 0.000 0.267 154 G C -0.211 174.693 174.900 0.006 0.000 1.002 154 G CA 0.365 45.473 45.100 0.012 0.000 0.729 154 G HN 0.784 nan 8.290 nan 0.000 0.517 155 D N -0.416 119.986 120.400 0.003 0.000 2.329 155 D HA 0.458 5.099 4.640 0.002 0.000 0.232 155 D C 1.034 177.327 176.300 -0.011 0.000 1.088 155 D CA -0.301 53.697 54.000 -0.004 0.000 0.835 155 D CB 1.482 42.278 40.800 -0.006 0.000 1.078 155 D HN 0.078 nan 8.370 nan 0.000 0.495 156 V N 3.617 123.523 119.914 -0.013 0.000 3.461 156 V HA -0.092 4.029 4.120 0.002 0.000 0.267 156 V C 1.844 177.915 176.094 -0.037 0.000 1.186 156 V CA 1.815 64.105 62.300 -0.017 0.000 1.154 156 V CB -0.423 31.393 31.823 -0.011 0.000 0.802 156 V HN 0.673 nan 8.190 nan 0.000 0.474 157 S N -1.372 114.301 115.700 -0.044 0.000 2.453 157 S HA -0.074 4.397 4.470 0.002 0.000 0.231 157 S C 1.741 176.271 174.600 -0.116 0.000 1.005 157 S CA 0.762 58.925 58.200 -0.062 0.000 0.949 157 S CB -0.188 62.985 63.200 -0.046 0.000 0.774 157 S HN 0.611 nan 8.310 nan 0.000 0.510 158 E N 1.848 121.962 120.200 -0.142 0.000 2.072 158 E HA 0.126 4.477 4.350 0.002 0.000 0.190 158 E C 2.396 178.734 176.600 -0.438 0.000 0.982 158 E CA 1.083 57.301 56.400 -0.303 0.000 0.803 158 E CB -0.630 28.944 29.700 -0.209 0.000 0.755 158 E HN 0.628 nan 8.360 nan 0.000 0.453 159 A N 0.920 123.634 122.820 -0.176 0.000 1.883 159 A HA -0.156 4.165 4.320 0.002 0.000 0.217 159 A C 2.588 180.132 177.584 -0.066 0.000 1.186 159 A CA 1.605 53.602 52.037 -0.065 0.000 0.624 159 A CB -0.763 18.238 19.000 0.003 0.000 0.822 159 A HN 0.141 nan 8.150 nan 0.000 0.444 160 V N 0.259 120.127 119.914 -0.075 0.000 2.343 160 V HA -0.264 3.857 4.120 0.002 0.000 0.247 160 V C 2.547 178.608 176.094 -0.054 0.000 1.051 160 V CA 2.325 64.597 62.300 -0.047 0.000 1.036 160 V CB -0.620 31.178 31.823 -0.041 0.000 0.654 160 V HN 0.625 nan 8.190 nan 0.000 0.451 161 K N -0.657 119.670 120.400 -0.123 0.000 2.063 161 K HA -0.216 4.106 4.320 0.002 0.000 0.208 161 K C 2.073 178.672 176.600 -0.002 0.000 1.048 161 K CA 2.023 58.249 56.287 -0.101 0.000 0.928 161 K CB -0.194 32.188 32.500 -0.196 0.000 0.713 161 K HN 0.676 nan 8.250 nan 0.000 0.442 162 H N -0.608 118.469 119.070 0.011 0.000 2.403 162 H HA -0.060 4.497 4.556 0.002 0.000 0.298 162 H C 2.096 177.431 175.328 0.011 0.000 1.059 162 H CA 0.866 56.922 56.048 0.012 0.000 1.363 162 H CB 0.118 29.889 29.762 0.015 0.000 1.410 162 H HN 0.160 nan 8.280 nan 0.000 0.528 163 I N 1.209 121.851 120.570 0.121 0.000 2.179 163 I HA -0.243 3.928 4.170 0.002 0.000 0.242 163 I C 2.191 178.335 176.117 0.046 0.000 1.088 163 I CA 1.456 62.796 61.300 0.066 0.000 1.357 163 I CB -0.062 37.960 38.000 0.035 0.000 1.051 163 I HN 0.063 nan 8.210 nan 0.000 0.409 164 R N 0.019 120.541 120.500 0.037 0.000 2.120 164 R HA -0.177 4.164 4.340 0.002 0.000 0.234 164 R C 2.474 178.796 176.300 0.036 0.000 1.123 164 R CA 1.468 57.585 56.100 0.027 0.000 0.975 164 R CB -0.450 29.859 30.300 0.015 0.000 0.866 164 R HN 0.374 nan 8.270 nan 0.000 0.446 165 R N 0.952 121.486 120.500 0.056 0.000 2.075 165 R HA -0.051 4.291 4.340 0.002 0.000 0.232 165 R C 2.155 178.480 176.300 0.041 0.000 1.126 165 R CA 1.212 57.345 56.100 0.056 0.000 0.963 165 R CB -0.231 30.122 30.300 0.088 0.000 0.858 165 R HN 0.127 nan 8.270 nan 0.000 0.435 166 I N -0.250 120.347 120.570 0.044 0.000 2.163 166 I HA -0.258 3.914 4.170 0.002 0.000 0.240 166 I C 2.001 178.131 176.117 0.023 0.000 1.081 166 I CA 1.639 62.957 61.300 0.029 0.000 1.353 166 I CB -0.406 37.613 38.000 0.031 0.000 1.054 166 I HN 0.250 nan 8.210 nan 0.000 0.407 167 T N 0.303 114.871 114.554 0.024 0.000 2.653 167 T HA -0.250 4.101 4.350 0.002 0.000 0.268 167 T C 1.732 176.441 174.700 0.016 0.000 1.035 167 T CA 1.744 63.855 62.100 0.018 0.000 1.154 167 T CB -0.324 68.553 68.868 0.016 0.000 0.862 167 T HN 0.430 nan 8.240 nan 0.000 0.441 168 E N 0.481 120.692 120.200 0.018 0.000 2.107 168 E HA -0.094 4.257 4.350 0.002 0.000 0.191 168 E C 2.370 178.977 176.600 0.013 0.000 0.982 168 E CA 0.818 57.227 56.400 0.015 0.000 0.809 168 E CB -0.063 29.647 29.700 0.016 0.000 0.756 168 E HN 0.585 nan 8.360 nan 0.000 0.459 169 E N 0.638 120.846 120.200 0.014 0.000 2.106 169 E HA -0.156 4.195 4.350 0.002 0.000 0.192 169 E C 2.056 178.661 176.600 0.008 0.000 0.984 169 E CA 0.679 57.085 56.400 0.010 0.000 0.806 169 E CB -0.007 29.699 29.700 0.009 0.000 0.750 169 E HN 0.250 nan 8.360 nan 0.000 0.458 170 I N 1.134 121.710 120.570 0.009 0.000 2.179 170 I HA -0.307 3.865 4.170 0.002 0.000 0.242 170 I C 2.285 178.407 176.117 0.008 0.000 1.088 170 I CA 1.282 62.587 61.300 0.009 0.000 1.357 170 I CB -0.147 37.859 38.000 0.010 0.000 1.051 170 I HN 0.019 nan 8.210 nan 0.000 0.409 171 K N 0.656 121.062 120.400 0.009 0.000 2.057 171 K HA -0.145 4.177 4.320 0.002 0.000 0.207 171 K C 2.240 178.844 176.600 0.007 0.000 1.049 171 K CA 1.536 57.828 56.287 0.008 0.000 0.931 171 K CB -0.240 32.265 32.500 0.009 0.000 0.714 171 K HN 0.319 nan 8.250 nan 0.000 0.440 172 A N 0.972 123.796 122.820 0.007 0.000 1.873 172 A HA -0.156 4.165 4.320 0.002 0.000 0.215 172 A C 2.414 180.001 177.584 0.005 0.000 1.186 172 A CA 1.353 53.394 52.037 0.006 0.000 0.616 172 A CB -0.940 18.064 19.000 0.007 0.000 0.823 172 A HN 0.418 nan 8.150 nan 0.000 0.442 173 C N -0.361 118.942 119.300 0.005 0.000 2.403 173 C HA -0.179 4.283 4.460 0.002 0.000 0.277 173 C C 2.765 177.757 174.990 0.004 0.000 1.248 173 C CA 1.170 60.190 59.018 0.004 0.000 1.762 173 C CB -1.606 26.136 27.740 0.003 0.000 2.014 173 C HN 0.656 nan 8.230 nan 0.000 0.486 174 Q N 0.114 119.917 119.800 0.005 0.000 2.248 174 Q HA -0.229 4.112 4.340 0.002 0.000 0.208 174 Q C 2.111 178.114 176.000 0.005 0.000 0.984 174 Q CA 1.212 57.018 55.803 0.005 0.000 0.875 174 Q CB -0.205 28.536 28.738 0.006 0.000 0.910 174 Q HN 0.711 nan 8.270 nan 0.000 0.433 175 Q N 0.030 119.833 119.800 0.005 0.000 2.432 175 Q HA 0.076 4.417 4.340 0.002 0.000 0.205 175 Q C 0.486 176.488 176.000 0.004 0.000 0.945 175 Q CA 0.389 56.194 55.803 0.004 0.000 0.924 175 Q CB 0.043 28.784 28.738 0.004 0.000 1.016 175 Q HN 0.408 nan 8.270 nan 0.000 0.503 176 L N 1.667 122.892 121.223 0.003 0.000 2.477 176 L HA 0.031 4.373 4.340 0.002 0.000 0.272 176 L C 1.382 178.254 176.870 0.003 0.000 1.157 176 L CA 0.149 54.991 54.840 0.003 0.000 0.889 176 L CB 0.386 42.446 42.059 0.002 0.000 1.158 176 L HN -0.037 nan 8.230 nan 0.000 0.473 177 K N 1.118 121.519 120.400 0.002 0.000 2.262 177 K HA 0.011 4.332 4.320 0.002 0.000 0.200 177 K C 0.859 177.461 176.600 0.002 0.000 1.049 177 K CA 0.152 56.440 56.287 0.002 0.000 0.979 177 K CB 0.397 32.898 32.500 0.002 0.000 0.773 177 K HN 0.556 nan 8.250 nan 0.000 0.474 178 S N 1.226 116.927 115.700 0.002 0.000 2.489 178 S HA 0.057 4.528 4.470 0.002 0.000 0.277 178 S C 0.959 175.559 174.600 0.001 0.000 1.230 178 S CA -0.628 57.573 58.200 0.001 0.000 1.053 178 S CB 0.944 64.144 63.200 0.001 0.000 0.955 178 S HN 0.058 nan 8.310 nan 0.000 0.488 179 E N 3.543 123.744 120.200 0.001 0.000 2.118 179 E HA -0.154 4.197 4.350 0.002 0.000 0.195 179 E C 1.075 177.675 176.600 0.000 0.000 0.992 179 E CA 1.326 57.727 56.400 0.001 0.000 0.804 179 E CB -0.193 29.508 29.700 0.001 0.000 0.741 179 E HN 0.745 nan 8.360 nan 0.000 0.458 180 D N 1.063 121.464 120.400 0.000 0.000 2.117 180 D HA -0.134 4.508 4.640 0.002 0.000 0.197 180 D C 1.488 177.788 176.300 -0.000 0.000 0.987 180 D CA 0.874 54.874 54.000 0.000 0.000 0.829 180 D CB -0.187 40.613 40.800 0.000 0.000 0.961 180 D HN 0.142 nan 8.370 nan 0.000 0.460 181 D N 0.502 120.902 120.400 0.000 0.000 2.144 181 D HA -0.068 4.573 4.640 0.002 0.000 0.199 181 D C 2.337 178.637 176.300 -0.000 0.000 0.984 181 D CA 0.324 54.324 54.000 0.000 0.000 0.834 181 D CB -0.159 40.641 40.800 0.001 0.000 0.955 181 D HN 0.284 nan 8.370 nan 0.000 0.465 182 I N 1.209 121.780 120.570 0.000 0.000 2.226 182 I HA -0.256 3.915 4.170 0.002 0.000 0.245 182 I C 2.516 178.633 176.117 -0.001 0.000 1.100 182 I CA 1.031 62.331 61.300 -0.000 0.000 1.374 182 I CB -0.237 37.763 38.000 0.000 0.000 1.057 182 I HN -0.084 nan 8.210 nan 0.000 0.413 183 A N 0.846 123.666 122.820 -0.001 0.000 1.902 183 A HA -0.276 4.045 4.320 0.002 0.000 0.217 183 A C 2.347 179.930 177.584 -0.003 0.000 1.181 183 A CA 2.112 54.148 52.037 -0.002 0.000 0.623 183 A CB -0.528 18.471 19.000 -0.002 0.000 0.818 183 A HN 0.360 nan 8.150 nan 0.000 0.443 184 K N -0.324 120.075 120.400 -0.002 0.000 2.057 184 K HA -0.084 4.237 4.320 0.002 0.000 0.207 184 K C 1.695 178.293 176.600 -0.004 0.000 1.049 184 K CA 1.573 57.859 56.287 -0.003 0.000 0.931 184 K CB -0.325 32.174 32.500 -0.002 0.000 0.714 184 K HN 0.189 nan 8.250 nan 0.000 0.440 185 V N 1.173 121.085 119.914 -0.003 0.000 2.332 185 V HA -0.271 3.850 4.120 0.002 0.000 0.248 185 V C 2.406 178.496 176.094 -0.006 0.000 1.055 185 V CA 2.046 64.344 62.300 -0.004 0.000 1.038 185 V CB -0.852 30.969 31.823 -0.003 0.000 0.651 185 V HN 0.532 nan 8.190 nan 0.000 0.450 186 A N -0.901 121.915 122.820 -0.006 0.000 1.972 186 A HA -0.235 4.086 4.320 0.002 0.000 0.219 186 A C 2.342 179.920 177.584 -0.010 0.000 1.169 186 A CA 1.829 53.861 52.037 -0.008 0.000 0.635 186 A CB -0.397 18.599 19.000 -0.007 0.000 0.810 186 A HN 0.563 nan 8.150 nan 0.000 0.446 187 E N -0.122 120.073 120.200 -0.008 0.000 2.076 187 E HA -0.154 4.197 4.350 0.002 0.000 0.190 187 E C 1.828 178.422 176.600 -0.010 0.000 0.979 187 E CA 1.024 57.419 56.400 -0.009 0.000 0.807 187 E CB -0.097 29.600 29.700 -0.006 0.000 0.761 187 E HN 0.743 nan 8.360 nan 0.000 0.454 188 E N -0.033 120.161 120.200 -0.009 0.000 2.160 188 E HA -0.159 4.192 4.350 0.002 0.000 0.195 188 E C 2.000 178.592 176.600 -0.014 0.000 0.991 188 E CA 1.202 57.596 56.400 -0.010 0.000 0.810 188 E CB -0.019 29.677 29.700 -0.008 0.000 0.742 188 E HN 0.286 nan 8.360 nan 0.000 0.466 189 M N -0.522 119.068 119.600 -0.016 0.000 2.506 189 M HA 0.068 4.549 4.480 0.002 0.000 0.260 189 M C -0.060 176.224 176.300 -0.028 0.000 1.104 189 M CA 0.528 55.814 55.300 -0.023 0.000 1.112 189 M CB 0.291 32.878 32.600 -0.022 0.000 1.401 189 M HN -0.081 nan 8.290 nan 0.000 0.473 190 R N -0.074 120.412 120.500 -0.023 0.000 3.418 190 R HA -0.098 4.243 4.340 0.002 0.000 0.274 190 R C -0.934 175.351 176.300 -0.027 0.000 1.108 190 R CA 0.461 56.547 56.100 -0.025 0.000 0.741 190 R CB -2.719 27.562 30.300 -0.031 0.000 1.223 190 R HN 0.412 nan 8.270 nan 0.000 0.434 191 V N -3.695 116.206 119.914 -0.022 0.000 2.962 191 V HA 0.786 4.907 4.120 0.002 0.000 0.313 191 V C -2.495 173.590 176.094 -0.014 0.000 1.099 191 V CA -2.758 59.529 62.300 -0.021 0.000 0.971 191 V CB 2.423 34.231 31.823 -0.023 0.000 1.028 191 V HN -0.142 nan 8.190 nan 0.000 0.430 192 P HA 0.141 nan 4.420 nan 0.000 0.265 192 P C 0.844 178.140 177.300 -0.006 0.000 1.193 192 P CA 0.191 63.286 63.100 -0.008 0.000 0.765 192 P CB 1.171 32.867 31.700 -0.006 0.000 0.823 193 V N 3.168 123.079 119.914 -0.005 0.000 2.469 193 V HA -0.261 3.860 4.120 0.002 0.000 0.251 193 V C 2.071 178.164 176.094 -0.002 0.000 1.064 193 V CA 2.821 65.119 62.300 -0.003 0.000 1.066 193 V CB -1.042 30.779 31.823 -0.003 0.000 0.667 193 V HN 0.745 nan 8.190 nan 0.000 0.461 194 S N -0.264 115.435 115.700 -0.001 0.000 2.399 194 S HA -0.212 4.259 4.470 0.002 0.000 0.231 194 S C 1.914 176.515 174.600 0.001 0.000 1.022 194 S CA 1.772 59.972 58.200 0.000 0.000 0.983 194 S CB -0.607 62.594 63.200 0.001 0.000 0.803 194 S HN 0.518 nan 8.310 nan 0.000 0.480 195 L N 0.981 122.204 121.223 -0.001 0.000 2.005 195 L HA 0.178 4.520 4.340 0.002 0.000 0.207 195 L C 2.288 179.158 176.870 -0.000 0.000 1.072 195 L CA 1.546 56.386 54.840 -0.001 0.000 0.744 195 L CB -0.974 41.083 42.059 -0.004 0.000 0.895 195 L HN 0.386 nan 8.230 nan 0.000 0.433 196 L N -0.176 121.046 121.223 -0.002 0.000 2.046 196 L HA -0.209 4.132 4.340 0.002 0.000 0.208 196 L C 2.458 179.329 176.870 0.001 0.000 1.077 196 L CA 1.851 56.690 54.840 -0.002 0.000 0.747 196 L CB -0.815 41.242 42.059 -0.003 0.000 0.896 196 L HN 0.267 nan 8.230 nan 0.000 0.432 197 K N -0.521 119.880 120.400 0.001 0.000 2.074 197 K HA -0.269 4.052 4.320 0.002 0.000 0.209 197 K C 1.912 178.515 176.600 0.004 0.000 1.048 197 K CA 1.931 58.219 56.287 0.003 0.000 0.926 197 K CB -0.413 32.088 32.500 0.002 0.000 0.713 197 K HN 0.460 nan 8.250 nan 0.000 0.444 198 D N 0.309 120.713 120.400 0.005 0.000 2.123 198 D HA -0.143 4.498 4.640 0.002 0.000 0.196 198 D C 1.724 178.029 176.300 0.009 0.000 0.992 198 D CA 0.920 54.924 54.000 0.007 0.000 0.833 198 D CB 0.162 40.967 40.800 0.008 0.000 0.954 198 D HN -0.094 nan 8.370 nan 0.000 0.455 199 V N 0.515 120.434 119.914 0.008 0.000 2.343 199 V HA -0.229 3.892 4.120 0.002 0.000 0.247 199 V C 2.513 178.612 176.094 0.008 0.000 1.051 199 V CA 1.293 63.598 62.300 0.009 0.000 1.036 199 V CB -0.494 31.333 31.823 0.007 0.000 0.654 199 V HN 0.355 nan 8.190 nan 0.000 0.451 200 L N -0.517 120.710 121.223 0.007 0.000 2.141 200 L HA -0.154 4.187 4.340 0.002 0.000 0.209 200 L C 2.482 179.357 176.870 0.007 0.000 1.094 200 L CA 1.512 56.356 54.840 0.006 0.000 0.763 200 L CB -0.613 41.449 42.059 0.005 0.000 0.908 200 L HN 0.409 nan 8.230 nan 0.000 0.437 201 E N 0.350 120.555 120.200 0.007 0.000 2.051 201 E HA -0.128 4.223 4.350 0.002 0.000 0.189 201 E C 1.989 178.595 176.600 0.009 0.000 0.979 201 E CA 0.784 57.189 56.400 0.008 0.000 0.803 201 E CB 0.118 29.822 29.700 0.007 0.000 0.761 201 E HN 0.402 nan 8.360 nan 0.000 0.451 202 K N -0.397 120.009 120.400 0.010 0.000 2.365 202 K HA 0.068 4.389 4.320 0.002 0.000 0.197 202 K C 1.055 177.663 176.600 0.013 0.000 1.042 202 K CA 0.618 56.913 56.287 0.012 0.000 0.987 202 K CB 0.595 33.103 32.500 0.014 0.000 0.779 202 K HN 0.258 nan 8.250 nan 0.000 0.484 203 G N 2.963 111.770 108.800 0.012 0.000 2.153 203 G HA2 -0.312 3.650 3.960 0.002 0.000 0.252 203 G HA3 -0.312 3.650 3.960 0.002 0.000 0.252 203 G C -0.179 174.729 174.900 0.013 0.000 0.994 203 G CA 1.026 46.133 45.100 0.012 0.000 0.698 203 G HN 0.431 nan 8.290 nan 0.000 0.521 204 K N -1.197 119.212 120.400 0.015 0.000 2.625 204 K HA 0.568 4.889 4.320 0.002 0.000 0.284 204 K C -0.301 176.311 176.600 0.020 0.000 0.984 204 K CA -1.333 54.965 56.287 0.018 0.000 0.865 204 K CB 0.696 33.208 32.500 0.019 0.000 1.468 204 K HN 0.180 nan 8.250 nan 0.000 0.407 205 L N 1.860 123.098 121.223 0.024 0.000 2.483 205 L HA 0.126 4.468 4.340 0.002 0.000 0.276 205 L C -1.185 175.704 176.870 0.030 0.000 1.213 205 L CA -1.382 53.474 54.840 0.026 0.000 0.843 205 L CB 0.230 42.309 42.059 0.033 0.000 1.107 205 L HN 0.636 nan 8.230 nan 0.000 0.487 206 P HA 0.002 nan 4.420 nan 0.000 0.245 206 P C -0.173 177.151 177.300 0.040 0.000 1.212 206 P CA 0.467 63.585 63.100 0.030 0.000 0.774 206 P CB 0.122 31.836 31.700 0.024 0.000 0.999 207 V N -2.972 116.970 119.914 0.048 0.000 3.126 207 V HA 0.585 4.706 4.120 0.002 0.000 0.314 207 V C 0.362 176.504 176.094 0.081 0.000 1.138 207 V CA -1.558 60.779 62.300 0.062 0.000 1.034 207 V CB 1.554 33.415 31.823 0.063 0.000 1.075 207 V HN -0.122 nan 8.190 nan 0.000 0.442 208 V N 0.310 120.286 119.914 0.104 0.000 2.872 208 V HA 0.440 4.561 4.120 0.002 0.000 0.307 208 V C 0.027 176.240 176.094 0.198 0.000 1.072 208 V CA 0.104 62.502 62.300 0.163 0.000 1.148 208 V CB 0.516 32.485 31.823 0.244 0.000 0.954 208 V HN 1.071 nan 8.190 nan 0.000 0.490 209 N N 2.873 121.718 118.700 0.241 0.000 2.483 209 N HA 0.465 5.206 4.740 0.002 0.000 0.267 209 N C -1.364 174.356 175.510 0.350 0.000 0.998 209 N CA -0.574 52.622 53.050 0.243 0.000 0.918 209 N CB 0.886 39.447 38.487 0.124 0.000 1.215 209 N HN 0.719 nan 8.380 nan 0.000 0.500 210 F N 1.196 121.196 119.950 0.083 0.000 2.425 210 F HA 0.637 5.165 4.527 0.002 0.000 0.331 210 F C 1.053 176.942 175.800 0.148 0.000 1.085 210 F CA -1.206 56.855 58.000 0.102 0.000 1.028 210 F CB 1.557 40.654 39.000 0.162 0.000 1.177 210 F HN 0.393 nan 8.300 nan 0.000 0.487 211 A N 2.300 125.246 122.820 0.209 0.000 2.363 211 A HA 0.772 5.093 4.320 0.002 0.000 0.270 211 A C -0.590 177.167 177.584 0.287 0.000 1.121 211 A CA -0.115 52.030 52.037 0.180 0.000 0.800 211 A CB 0.320 19.358 19.000 0.064 0.000 1.052 211 A HN 0.887 nan 8.150 nan 0.000 0.493 212 A N 0.897 123.844 122.820 0.211 0.000 2.556 212 A HA 0.898 5.219 4.320 0.002 0.000 0.294 212 A C 0.184 177.821 177.584 0.089 0.000 1.091 212 A CA -0.106 52.034 52.037 0.172 0.000 0.704 212 A CB 1.054 20.068 19.000 0.024 0.000 1.300 212 A HN 2.800 nan 8.150 nan 0.000 0.406 213 G N -0.608 108.233 108.800 0.068 0.000 3.292 213 G HA2 0.488 4.449 3.960 0.002 0.000 0.636 213 G HA3 0.488 4.449 3.960 0.002 0.000 0.636 213 G C 1.275 176.198 174.900 0.038 0.000 1.069 213 G CA 0.870 45.997 45.100 0.045 0.000 0.890 213 G HN 2.909 nan 8.290 nan 0.000 0.427 214 G N -0.758 108.062 108.800 0.034 0.000 2.141 214 G HA2 0.004 3.965 3.960 0.002 0.000 0.242 214 G HA3 0.004 3.965 3.960 0.002 0.000 0.242 214 G C 0.550 175.462 174.900 0.021 0.000 0.982 214 G CA 0.455 45.568 45.100 0.021 0.000 0.662 214 G HN 1.978 nan 8.290 nan 0.000 0.527 215 V N 1.133 121.068 119.914 0.035 0.000 2.352 215 V HA 0.535 4.656 4.120 0.002 0.000 0.253 215 V C 1.397 177.503 176.094 0.020 0.000 1.083 215 V CA 0.888 63.204 62.300 0.027 0.000 0.993 215 V CB 0.334 32.180 31.823 0.038 0.000 1.111 215 V HN 0.739 nan 8.190 nan 0.000 0.490 216 A N 4.218 127.044 122.820 0.010 0.000 1.942 216 A HA 0.241 4.562 4.320 0.002 0.000 0.209 216 A C 1.273 178.855 177.584 -0.004 0.000 1.214 216 A CA 0.966 53.006 52.037 0.005 0.000 0.686 216 A CB 0.170 19.172 19.000 0.004 0.000 0.871 216 A HN 0.699 nan 8.150 nan 0.000 0.460 217 T N -4.682 109.870 114.554 -0.004 0.000 2.942 217 T HA 0.539 4.890 4.350 0.002 0.000 0.289 217 T C -2.372 172.326 174.700 -0.005 0.000 1.044 217 T CA -1.773 60.323 62.100 -0.007 0.000 1.023 217 T CB 1.687 70.553 68.868 -0.004 0.000 1.123 217 T HN -0.142 nan 8.240 nan 0.000 0.512 218 P HA -0.079 nan 4.420 nan 0.000 0.216 218 P C 1.628 178.934 177.300 0.010 0.000 1.150 218 P CA 1.632 64.734 63.100 0.003 0.000 0.843 218 P CB -0.244 31.459 31.700 0.005 0.000 0.787 219 A N -0.449 122.376 122.820 0.008 0.000 1.972 219 A HA -0.214 4.107 4.320 0.002 0.000 0.219 219 A C 1.951 179.541 177.584 0.009 0.000 1.169 219 A CA 1.949 53.994 52.037 0.013 0.000 0.635 219 A CB -1.236 17.769 19.000 0.009 0.000 0.810 219 A HN 0.103 nan 8.150 nan 0.000 0.446 220 D N 0.216 120.617 120.400 0.003 0.000 2.097 220 D HA -0.043 4.598 4.640 0.002 0.000 0.197 220 D C 2.318 178.613 176.300 -0.009 0.000 0.984 220 D CA 1.524 55.523 54.000 -0.002 0.000 0.826 220 D CB -0.564 40.236 40.800 -0.001 0.000 0.973 220 D HN 0.391 nan 8.370 nan 0.000 0.460 221 A N 1.262 124.076 122.820 -0.010 0.000 1.873 221 A HA -0.170 4.151 4.320 0.002 0.000 0.218 221 A C 2.331 179.895 177.584 -0.035 0.000 1.193 221 A CA 2.867 54.887 52.037 -0.028 0.000 0.629 221 A CB -0.943 18.045 19.000 -0.022 0.000 0.826 221 A HN 0.261 nan 8.150 nan 0.000 0.447 222 A N -1.004 121.821 122.820 0.009 0.000 1.969 222 A HA 0.049 4.370 4.320 0.002 0.000 0.218 222 A C 2.121 179.723 177.584 0.030 0.000 1.169 222 A CA 1.589 53.661 52.037 0.058 0.000 0.635 222 A CB -0.592 18.471 19.000 0.106 0.000 0.810 222 A HN 0.712 nan 8.150 nan 0.000 0.445 223 L N -0.242 120.988 121.223 0.011 0.000 2.013 223 L HA -0.175 4.166 4.340 0.002 0.000 0.212 223 L C 2.265 179.112 176.870 -0.038 0.000 1.073 223 L CA 1.943 56.782 54.840 -0.001 0.000 0.753 223 L CB -0.408 41.649 42.059 -0.003 0.000 0.890 223 L HN 0.398 nan 8.230 nan 0.000 0.432 224 L N -1.607 119.578 121.223 -0.063 0.000 2.109 224 L HA -0.175 4.167 4.340 0.002 0.000 0.207 224 L C 2.481 179.249 176.870 -0.169 0.000 1.086 224 L CA 0.741 55.528 54.840 -0.088 0.000 0.760 224 L CB -0.546 41.471 42.059 -0.071 0.000 0.910 224 L HN 0.291 nan 8.230 nan 0.000 0.437 225 M N -0.631 118.808 119.600 -0.267 0.000 2.117 225 M HA -0.228 4.254 4.480 0.002 0.000 0.262 225 M C 2.211 178.220 176.300 -0.486 0.000 1.065 225 M CA 1.715 56.684 55.300 -0.552 0.000 1.114 225 M CB -1.162 30.861 32.600 -0.962 0.000 1.361 225 M HN 0.336 nan 8.290 nan 0.000 0.408 226 Q N -0.052 119.635 119.800 -0.188 0.000 2.291 226 Q HA -0.025 4.316 4.340 0.002 0.000 0.205 226 Q C 1.912 177.896 176.000 -0.026 0.000 0.970 226 Q CA 0.758 56.564 55.803 0.006 0.000 0.876 226 Q CB -0.137 28.664 28.738 0.105 0.000 0.935 226 Q HN 0.503 nan 8.270 nan 0.000 0.455 227 L N -0.854 120.333 121.223 -0.061 0.000 2.610 227 L HA 0.060 4.402 4.340 0.002 0.000 0.232 227 L C 1.126 177.963 176.870 -0.056 0.000 1.149 227 L CA 0.541 55.356 54.840 -0.042 0.000 0.872 227 L CB 0.025 42.063 42.059 -0.034 0.000 0.992 227 L HN 0.424 nan 8.230 nan 0.000 0.447 228 G N -1.559 107.178 108.800 -0.105 0.000 2.179 228 G HA2 -0.230 3.731 3.960 0.002 0.000 0.220 228 G HA3 -0.230 3.731 3.960 0.002 0.000 0.220 228 G C 0.363 175.188 174.900 -0.124 0.000 0.990 228 G CA -0.183 44.857 45.100 -0.100 0.000 0.646 228 G HN 0.261 nan 8.290 nan 0.000 0.517 229 C N 1.245 120.449 119.300 -0.159 0.000 2.727 229 C HA 0.379 4.840 4.460 0.002 0.000 0.401 229 C C 1.493 176.326 174.990 -0.263 0.000 1.294 229 C CA 0.500 59.421 59.018 -0.163 0.000 2.134 229 C CB 0.536 28.173 27.740 -0.171 0.000 2.724 229 C HN 0.496 nan 8.230 nan 0.000 0.677 230 D N 0.091 120.323 120.400 -0.280 0.000 2.349 230 D HA 0.271 4.912 4.640 0.002 0.000 0.214 230 D C 0.707 176.513 176.300 -0.824 0.000 1.063 230 D CA 0.647 54.432 54.000 -0.359 0.000 0.847 230 D CB 0.510 41.263 40.800 -0.078 0.000 0.933 230 D HN 0.848 nan 8.370 nan 0.000 0.513 231 G N -0.542 107.557 108.800 -1.169 0.000 2.349 231 G HA2 0.386 4.347 3.960 0.002 0.000 0.294 231 G HA3 0.386 4.347 3.960 0.002 0.000 0.294 231 G C -1.996 172.333 174.900 -0.952 0.000 1.380 231 G CA -0.494 43.626 45.100 -1.633 0.000 0.811 231 G HN -0.050 nan 8.290 nan 0.000 0.519 232 V N 0.293 119.905 119.914 -0.504 0.000 2.697 232 V HA 0.462 4.583 4.120 0.002 0.000 0.300 232 V C -1.024 175.085 176.094 0.025 0.000 1.115 232 V CA -0.669 61.578 62.300 -0.088 0.000 0.912 232 V CB 1.528 33.300 31.823 -0.085 0.000 1.024 232 V HN 0.651 nan 8.190 nan 0.000 0.431 233 F N 4.666 124.710 119.950 0.157 0.000 2.443 233 F HA 0.551 5.079 4.527 0.002 0.000 0.353 233 F C 0.479 176.316 175.800 0.062 0.000 1.101 233 F CA -0.109 57.957 58.000 0.111 0.000 1.226 233 F CB 1.428 40.483 39.000 0.091 0.000 1.140 233 F HN 0.385 nan 8.300 nan 0.000 0.557 234 V N 0.772 120.820 119.914 0.223 0.000 2.735 234 V HA 0.936 5.057 4.120 0.002 0.000 0.310 234 V C 0.006 176.192 176.094 0.153 0.000 1.061 234 V CA -0.782 61.604 62.300 0.144 0.000 0.913 234 V CB 0.996 32.864 31.823 0.074 0.000 1.005 234 V HN 0.850 nan 8.190 nan 0.000 0.428 235 G N 1.729 110.601 108.800 0.120 0.000 2.543 235 G HA2 0.409 4.371 3.960 0.002 0.000 0.290 235 G HA3 0.409 4.371 3.960 0.002 0.000 0.290 235 G C 0.754 175.741 174.900 0.144 0.000 1.310 235 G CA 0.063 45.234 45.100 0.118 0.000 1.025 235 G HN 0.967 nan 8.290 nan 0.000 0.502 236 S N -0.295 115.496 115.700 0.151 0.000 2.465 236 S HA -0.122 4.350 4.470 0.002 0.000 0.241 236 S C 2.553 177.260 174.600 0.178 0.000 1.000 236 S CA 1.166 59.495 58.200 0.215 0.000 0.964 236 S CB -0.475 62.809 63.200 0.140 0.000 0.763 236 S HN 0.884 nan 8.310 nan 0.000 0.512 237 G N 2.797 111.656 108.800 0.098 0.000 2.596 237 G HA2 -0.276 3.686 3.960 0.002 0.000 0.223 237 G HA3 -0.276 3.686 3.960 0.002 0.000 0.223 237 G C 1.224 176.129 174.900 0.008 0.000 1.120 237 G CA 1.072 46.203 45.100 0.052 0.000 0.752 237 G HN 0.462 nan 8.290 nan 0.000 0.596 238 I N 0.077 120.624 120.570 -0.038 0.000 2.208 238 I HA -0.115 4.056 4.170 0.002 0.000 0.245 238 I C 2.379 178.297 176.117 -0.333 0.000 1.097 238 I CA 1.099 62.255 61.300 -0.239 0.000 1.363 238 I CB -1.155 36.587 38.000 -0.429 0.000 1.051 238 I HN 0.146 nan 8.210 nan 0.000 0.413 239 F N 0.773 120.732 119.950 0.015 0.000 2.743 239 F HA 0.030 4.558 4.527 0.001 0.000 0.297 239 F C 2.203 178.009 175.800 0.010 0.000 1.131 239 F CA 0.411 58.418 58.000 0.012 0.000 1.426 239 F CB -0.391 38.616 39.000 0.012 0.000 1.116 239 F HN -0.050 nan 8.300 nan 0.000 0.583 240 K N 0.288 120.760 120.400 0.118 0.000 2.432 240 K HA -0.001 4.321 4.320 0.002 0.000 0.196 240 K C 1.118 177.737 176.600 0.033 0.000 1.038 240 K CA 0.288 56.617 56.287 0.072 0.000 0.986 240 K CB 0.013 32.547 32.500 0.056 0.000 0.782 240 K HN 0.198 nan 8.250 nan 0.000 0.485 241 S N -0.824 114.877 115.700 0.001 0.000 2.614 241 S HA 0.087 4.558 4.470 0.002 0.000 0.265 241 S C 1.069 175.663 174.600 -0.010 0.000 1.303 241 S CA -0.566 57.623 58.200 -0.019 0.000 1.000 241 S CB 1.697 64.865 63.200 -0.053 0.000 0.935 241 S HN 0.026 nan 8.310 nan 0.000 0.551 242 S N 1.122 116.817 115.700 -0.010 0.000 2.419 242 S HA 0.007 4.478 4.470 0.002 0.000 0.233 242 S C 0.662 175.259 174.600 -0.005 0.000 1.016 242 S CA 1.087 59.285 58.200 -0.003 0.000 0.974 242 S CB -0.693 62.505 63.200 -0.003 0.000 0.786 242 S HN 0.807 nan 8.310 nan 0.000 0.492 243 N N -0.178 118.509 118.700 -0.022 0.000 2.621 243 N HA 0.277 5.018 4.740 0.002 0.000 0.271 243 N C -2.736 172.739 175.510 -0.058 0.000 1.181 243 N CA -1.728 51.307 53.050 -0.025 0.000 0.805 243 N CB 1.553 40.029 38.487 -0.019 0.000 1.351 243 N HN -0.154 nan 8.380 nan 0.000 0.539 244 P HA -0.036 nan 4.420 nan 0.000 0.214 244 P C 1.431 178.623 177.300 -0.180 0.000 1.162 244 P CA 0.538 63.526 63.100 -0.187 0.000 0.871 244 P CB 0.481 32.109 31.700 -0.121 0.000 0.783 245 V N 0.846 120.716 119.914 -0.073 0.000 2.278 245 V HA -0.293 3.828 4.120 0.002 0.000 0.251 245 V C 2.756 178.819 176.094 -0.051 0.000 1.062 245 V CA 2.297 64.573 62.300 -0.039 0.000 1.038 245 V CB -1.219 30.603 31.823 -0.001 0.000 0.646 245 V HN 0.120 nan 8.190 nan 0.000 0.447 246 R N -0.376 120.094 120.500 -0.050 0.000 2.073 246 R HA -0.104 4.237 4.340 0.002 0.000 0.229 246 R C 2.297 178.564 176.300 -0.054 0.000 1.120 246 R CA 1.507 57.583 56.100 -0.040 0.000 0.967 246 R CB -0.285 29.998 30.300 -0.028 0.000 0.862 246 R HN 0.451 nan 8.270 nan 0.000 0.436 247 L N 1.029 122.202 121.223 -0.082 0.000 2.056 247 L HA 0.020 4.361 4.340 0.002 0.000 0.207 247 L C 2.287 179.098 176.870 -0.099 0.000 1.078 247 L CA 2.052 56.838 54.840 -0.090 0.000 0.749 247 L CB -0.777 41.216 42.059 -0.110 0.000 0.901 247 L HN 0.236 nan 8.230 nan 0.000 0.433 248 A N -1.539 121.197 122.820 -0.141 0.000 1.902 248 A HA -0.209 4.112 4.320 0.002 0.000 0.217 248 A C 2.257 179.807 177.584 -0.056 0.000 1.181 248 A CA 2.361 54.325 52.037 -0.121 0.000 0.623 248 A CB -1.195 17.711 19.000 -0.157 0.000 0.818 248 A HN 0.502 nan 8.150 nan 0.000 0.443 249 T N 0.206 114.735 114.554 -0.042 0.000 2.777 249 T HA 0.024 4.375 4.350 0.002 0.000 0.266 249 T C 2.234 176.931 174.700 -0.007 0.000 1.040 249 T CA 1.476 63.567 62.100 -0.015 0.000 1.141 249 T CB -0.450 68.413 68.868 -0.009 0.000 0.868 249 T HN 0.598 nan 8.240 nan 0.000 0.444 250 A N 1.103 123.914 122.820 -0.015 0.000 1.908 250 A HA -0.070 4.251 4.320 0.002 0.000 0.218 250 A C 2.571 180.155 177.584 -0.000 0.000 1.181 250 A CA 1.474 53.508 52.037 -0.005 0.000 0.627 250 A CB -1.015 17.977 19.000 -0.012 0.000 0.818 250 A HN 0.368 nan 8.150 nan 0.000 0.445 251 V N -0.423 119.481 119.914 -0.016 0.000 2.307 251 V HA -0.222 3.899 4.120 0.002 0.000 0.245 251 V C 2.554 178.641 176.094 -0.011 0.000 1.045 251 V CA 1.889 64.180 62.300 -0.015 0.000 1.024 251 V CB -0.944 30.863 31.823 -0.027 0.000 0.651 251 V HN 0.365 nan 8.190 nan 0.000 0.449 252 V N -0.186 119.721 119.914 -0.013 0.000 2.287 252 V HA -0.241 3.881 4.120 0.002 0.000 0.248 252 V C 2.661 178.756 176.094 0.002 0.000 1.053 252 V CA 2.001 64.293 62.300 -0.013 0.000 1.027 252 V CB -0.664 31.153 31.823 -0.009 0.000 0.646 252 V HN 0.530 nan 8.190 nan 0.000 0.447 253 E N 0.219 120.441 120.200 0.036 0.000 2.077 253 E HA -0.188 4.163 4.350 0.002 0.000 0.193 253 E C 2.328 179.001 176.600 0.121 0.000 0.989 253 E CA 1.575 58.040 56.400 0.108 0.000 0.800 253 E CB -0.485 29.287 29.700 0.121 0.000 0.746 253 E HN 0.590 nan 8.360 nan 0.000 0.452 254 A N 0.489 123.353 122.820 0.074 0.000 1.969 254 A HA -0.100 4.221 4.320 0.002 0.000 0.218 254 A C 2.386 180.022 177.584 0.086 0.000 1.169 254 A CA 1.711 53.797 52.037 0.082 0.000 0.635 254 A CB -0.560 18.470 19.000 0.050 0.000 0.810 254 A HN 0.203 nan 8.150 nan 0.000 0.445 255 T N -0.395 114.179 114.554 0.033 0.000 2.812 255 T HA -0.085 4.266 4.350 0.002 0.000 0.264 255 T C 2.024 176.756 174.700 0.052 0.000 1.042 255 T CA 1.853 63.957 62.100 0.007 0.000 1.140 255 T CB -0.386 68.440 68.868 -0.071 0.000 0.870 255 T HN 0.528 nan 8.240 nan 0.000 0.445 256 T N 1.113 115.640 114.554 -0.046 0.000 2.701 256 T HA -0.085 4.266 4.350 0.002 0.000 0.263 256 T C 1.100 175.627 174.700 -0.289 0.000 1.040 256 T CA 0.940 62.920 62.100 -0.200 0.000 1.147 256 T CB -0.246 68.374 68.868 -0.414 0.000 0.865 256 T HN 0.455 nan 8.240 nan 0.000 0.426 257 H N 1.325 120.405 119.070 0.017 0.000 2.640 257 H HA 0.188 4.745 4.556 0.002 0.000 0.312 257 H C 1.179 176.447 175.328 -0.100 0.000 1.110 257 H CA -0.513 55.486 56.048 -0.080 0.000 1.098 257 H CB -0.848 28.879 29.762 -0.059 0.000 1.485 257 H HN 0.534 nan 8.280 nan 0.000 0.526 258 F N -0.228 119.726 119.950 0.008 0.000 2.411 258 F HA -0.097 4.431 4.527 0.002 0.000 0.299 258 F C 0.833 176.637 175.800 0.007 0.000 1.077 258 F CA 0.711 58.709 58.000 -0.005 0.000 1.439 258 F CB 0.062 39.037 39.000 -0.041 0.000 1.085 258 F HN -0.068 nan 8.300 nan 0.000 0.564 259 D N 0.127 120.288 120.400 -0.399 0.000 2.440 259 D HA 0.068 4.709 4.640 0.002 0.000 0.216 259 D C -0.545 175.673 176.300 -0.136 0.000 1.150 259 D CA 0.037 53.868 54.000 -0.281 0.000 0.832 259 D CB -0.290 40.214 40.800 -0.494 0.000 0.992 259 D HN 0.203 nan 8.370 nan 0.000 0.502 260 N N 0.736 119.390 118.700 -0.078 0.000 2.626 260 N HA 0.213 4.954 4.740 0.002 0.000 0.249 260 N C -2.055 173.439 175.510 -0.028 0.000 1.021 260 N CA -1.891 51.129 53.050 -0.050 0.000 0.886 260 N CB 1.960 40.418 38.487 -0.049 0.000 1.149 260 N HN -0.229 nan 8.380 nan 0.000 0.517 261 P HA -0.174 nan 4.420 nan 0.000 0.215 261 P C 1.415 178.703 177.300 -0.019 0.000 1.157 261 P CA 1.448 64.540 63.100 -0.014 0.000 0.874 261 P CB 0.216 31.908 31.700 -0.013 0.000 0.790 262 S N -0.858 114.824 115.700 -0.030 0.000 2.399 262 S HA -0.172 4.299 4.470 0.002 0.000 0.231 262 S C 2.051 176.625 174.600 -0.043 0.000 1.022 262 S CA 1.467 59.646 58.200 -0.034 0.000 0.983 262 S CB -0.726 62.450 63.200 -0.040 0.000 0.803 262 S HN -0.072 nan 8.310 nan 0.000 0.480 263 K N 1.309 121.674 120.400 -0.058 0.000 2.103 263 K HA 0.232 4.553 4.320 0.002 0.000 0.204 263 K C 1.990 178.574 176.600 -0.026 0.000 1.052 263 K CA 1.189 57.433 56.287 -0.071 0.000 0.945 263 K CB -0.746 31.673 32.500 -0.135 0.000 0.722 263 K HN 0.498 nan 8.250 nan 0.000 0.443 264 L N 0.227 121.446 121.223 -0.007 0.000 2.083 264 L HA -0.146 4.195 4.340 0.002 0.000 0.209 264 L C 2.205 179.075 176.870 -0.000 0.000 1.083 264 L CA 0.633 55.479 54.840 0.010 0.000 0.752 264 L CB -0.534 41.536 42.059 0.019 0.000 0.899 264 L HN 0.209 nan 8.230 nan 0.000 0.433 265 L N 0.298 121.516 121.223 -0.008 0.000 1.976 265 L HA -0.248 4.093 4.340 0.002 0.000 0.209 265 L C 2.554 179.417 176.870 -0.013 0.000 1.071 265 L CA 1.988 56.822 54.840 -0.010 0.000 0.746 265 L CB -0.738 41.313 42.059 -0.014 0.000 0.890 265 L HN 0.316 nan 8.230 nan 0.000 0.432 266 E N -0.560 119.629 120.200 -0.020 0.000 2.070 266 E HA -0.232 4.119 4.350 0.002 0.000 0.197 266 E C 1.958 178.549 176.600 -0.015 0.000 1.004 266 E CA 2.467 58.854 56.400 -0.021 0.000 0.805 266 E CB -0.216 29.465 29.700 -0.032 0.000 0.744 266 E HN 0.517 nan 8.360 nan 0.000 0.451 267 V N -1.667 118.241 119.914 -0.011 0.000 3.041 267 V HA 0.022 4.143 4.120 0.002 0.000 0.260 267 V C 1.820 177.910 176.094 -0.005 0.000 1.105 267 V CA 1.449 63.746 62.300 -0.005 0.000 1.125 267 V CB 0.279 32.105 31.823 0.006 0.000 0.730 267 V HN 0.075 nan 8.190 nan 0.000 0.479 268 S N 0.255 115.952 115.700 -0.005 0.000 2.524 268 S HA 0.199 4.670 4.470 0.002 0.000 0.216 268 S C 1.043 175.639 174.600 -0.008 0.000 0.987 268 S CA 0.312 58.508 58.200 -0.005 0.000 0.909 268 S CB -0.066 63.133 63.200 -0.003 0.000 0.781 268 S HN 0.648 nan 8.310 nan 0.000 0.521 269 S N 2.519 118.214 115.700 -0.009 0.000 2.545 269 S HA 0.254 4.725 4.470 0.002 0.000 0.275 269 S C 0.116 174.710 174.600 -0.009 0.000 1.299 269 S CA -0.462 57.733 58.200 -0.009 0.000 1.048 269 S CB 0.583 63.777 63.200 -0.010 0.000 0.938 269 S HN 0.332 nan 8.310 nan 0.000 0.496 270 D N 0.741 121.136 120.400 -0.009 0.000 2.699 270 D HA -0.144 4.497 4.640 0.002 0.000 0.239 270 D C 0.279 176.572 176.300 -0.010 0.000 1.136 270 D CA 0.363 54.357 54.000 -0.009 0.000 0.668 270 D CB -1.277 39.518 40.800 -0.008 0.000 1.060 270 D HN 0.595 nan 8.370 nan 0.000 0.429 271 L N -0.785 120.431 121.223 -0.011 0.000 2.492 271 L HA 0.216 4.558 4.340 0.002 0.000 0.223 271 L C 2.086 178.947 176.870 -0.014 0.000 1.132 271 L CA 0.638 55.469 54.840 -0.015 0.000 0.850 271 L CB -0.488 41.561 42.059 -0.017 0.000 0.966 271 L HN 0.519 nan 8.230 nan 0.000 0.454 272 G N 0.867 109.660 108.800 -0.010 0.000 2.528 272 G HA2 -0.386 3.575 3.960 0.002 0.000 0.262 272 G HA3 -0.386 3.575 3.960 0.002 0.000 0.262 272 G C 0.060 174.955 174.900 -0.008 0.000 1.200 272 G CA 0.346 45.441 45.100 -0.008 0.000 0.951 272 G HN 0.346 nan 8.290 nan 0.000 0.566 273 E N 0.000 120.196 120.200 -0.007 0.000 2.725 273 E HA 0.000 4.351 4.350 0.002 0.000 0.291 273 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 273 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 273 E HN 0.000 nan 8.360 nan 0.000 0.440