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 3bdg_1_B DATA FIRST_RESID 4 DATA SEQUENCE MPVLENRAAQ GDITAPGGAR RLTGDQTAAL RDSLSDKPAK NIILLIGDGM DATA SEQUENCE GDSEITAARN YAEGAGGFFK GIDALPLTGQ YTHYALNKKT GKPDYVTDSA DATA SEQUENCE ASATAWSTGV KTYNGALGVD IHEKDHPTIL EMAKAAGLAT GNVSTAELQD DATA SEQUENCE ATPAALVAHV TSRKcYGPSA TSEKcPGNAL EKGGKGSITE QLLNARADVT DATA SEQUENCE LGGGAKTFAE TATAGEWQGK TLREQAQARG YQLVSDAASL NSVTEANQQK DATA SEQUENCE PLLGLFADGN MPVRWLGPKA TYHGNIDKPA VTcTPNPQRN DSVPTLAQMT DATA SEQUENCE DKAIELLSKN EKGFFLQVEG ASIXXXXXAA NPcGQIGETV DLDEAVQRAL DATA SEQUENCE EFAKKEGNTL VIVTADHAHA SQIVAPDTKA PGLTQALNTK DGAVMVMSYG DATA SEQUENCE XXXXXXXXHT GSQLRIAAYG PHAANVVGLT DQTDLFYTMK AALGLK 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.439 176.300 0.232 0.000 1.140 4 M CA 0.000 55.340 55.300 0.066 0.000 0.988 4 M CB 0.000 32.546 32.600 -0.090 0.000 1.302 5 P HA 0.370 nan 4.420 nan 0.000 0.280 5 P C -0.864 176.566 177.300 0.218 0.000 1.244 5 P CA -0.343 62.853 63.100 0.160 0.000 0.784 5 P CB 0.915 32.667 31.700 0.087 0.000 0.913 6 V N 4.150 124.096 119.914 0.054 0.000 2.785 6 V HA 0.144 4.265 4.120 0.001 0.000 0.300 6 V C 1.023 177.142 176.094 0.042 0.000 1.062 6 V CA -0.882 61.388 62.300 -0.051 0.000 1.029 6 V CB 0.972 32.650 31.823 -0.243 0.000 1.024 6 V HN 0.405 nan 8.190 nan 0.000 0.477 7 L N 3.597 124.875 121.223 0.092 0.000 2.565 7 L HA 0.109 4.450 4.340 0.001 0.000 0.275 7 L C 1.323 178.287 176.870 0.157 0.000 1.137 7 L CA 0.306 55.219 54.840 0.122 0.000 0.915 7 L CB -0.075 42.090 42.059 0.176 0.000 1.232 7 L HN 0.763 nan 8.230 nan 0.000 0.473 8 E N 1.853 122.073 120.200 0.033 0.000 2.112 8 E HA -0.067 4.283 4.350 0.001 0.000 0.190 8 E C 0.310 176.871 176.600 -0.066 0.000 0.979 8 E CA 0.677 57.095 56.400 0.030 0.000 0.814 8 E CB 0.214 29.910 29.700 -0.007 0.000 0.762 8 E HN 0.507 nan 8.360 nan 0.000 0.460 9 N N -0.277 118.209 118.700 -0.357 0.000 2.812 9 N HA 0.093 4.833 4.740 0.001 0.000 0.262 9 N C -1.310 173.680 175.510 -0.865 0.000 1.241 9 N CA -0.173 52.445 53.050 -0.721 0.000 0.854 9 N CB 0.670 38.972 38.487 -0.308 0.000 1.506 9 N HN -0.151 nan 8.380 nan 0.000 0.576 10 R N 1.501 121.035 120.500 -1.611 0.000 2.791 10 R HA 0.433 4.773 4.340 0.001 0.000 0.357 10 R C 0.123 176.170 176.300 -0.422 0.000 1.173 10 R CA -0.422 55.249 56.100 -0.714 0.000 1.060 10 R CB 0.646 30.743 30.300 -0.338 0.000 1.406 10 R HN 0.500 nan 8.270 nan 0.000 0.580 11 A N 0.926 123.501 122.820 -0.408 0.000 2.386 11 A HA 0.525 4.846 4.320 0.001 0.000 0.246 11 A C 0.470 178.000 177.584 -0.089 0.000 1.089 11 A CA -0.281 51.696 52.037 -0.100 0.000 0.790 11 A CB 0.299 19.267 19.000 -0.053 0.000 1.042 11 A HN 0.428 nan 8.150 nan 0.000 0.497 12 A N 0.235 123.031 122.820 -0.041 0.000 2.540 12 A HA 0.268 4.589 4.320 0.001 0.000 0.239 12 A C 0.926 178.482 177.584 -0.048 0.000 1.061 12 A CA 0.037 52.051 52.037 -0.038 0.000 0.758 12 A CB 0.083 19.069 19.000 -0.023 0.000 0.991 12 A HN 0.788 nan 8.150 nan 0.000 0.502 13 Q N 1.158 120.930 119.800 -0.047 0.000 2.424 13 Q HA 0.140 4.480 4.340 0.001 0.000 0.204 13 Q C 1.000 176.979 176.000 -0.036 0.000 0.933 13 Q CA 1.104 56.878 55.803 -0.049 0.000 0.929 13 Q CB 0.532 29.239 28.738 -0.051 0.000 1.037 13 Q HN 0.949 nan 8.270 nan 0.000 0.511 14 G N -0.121 108.662 108.800 -0.029 0.000 2.933 14 G HA2 0.067 4.028 3.960 0.001 0.000 0.203 14 G HA3 0.067 4.028 3.960 0.001 0.000 0.203 14 G C -1.517 173.371 174.900 -0.020 0.000 1.170 14 G CA -0.471 44.615 45.100 -0.023 0.000 0.880 14 G HN 0.013 nan 8.290 nan 0.000 0.573 15 D N 1.358 121.748 120.400 -0.017 0.000 2.338 15 D HA 0.136 4.776 4.640 0.001 0.000 0.255 15 D C 1.966 178.257 176.300 -0.015 0.000 1.237 15 D CA -0.533 53.457 54.000 -0.016 0.000 0.883 15 D CB 0.650 41.442 40.800 -0.014 0.000 1.087 15 D HN 0.425 nan 8.370 nan 0.000 0.485 16 I N 1.468 122.029 120.570 -0.015 0.000 2.850 16 I HA -0.136 4.034 4.170 0.001 0.000 0.266 16 I C 1.508 177.618 176.117 -0.011 0.000 1.257 16 I CA 1.115 62.407 61.300 -0.013 0.000 1.465 16 I CB -0.566 37.426 38.000 -0.013 0.000 1.091 16 I HN 0.304 nan 8.210 nan 0.000 0.467 17 T N -1.210 113.338 114.554 -0.011 0.000 3.100 17 T HA 0.462 4.813 4.350 0.001 0.000 0.253 17 T C 0.813 175.507 174.700 -0.009 0.000 1.118 17 T CA 0.179 62.273 62.100 -0.010 0.000 1.058 17 T CB -0.187 68.675 68.868 -0.010 0.000 0.953 17 T HN 0.424 nan 8.240 nan 0.000 0.515 18 A N 2.049 124.863 122.820 -0.010 0.000 2.306 18 A HA 0.729 5.050 4.320 0.001 0.000 0.330 18 A C -2.681 174.897 177.584 -0.009 0.000 1.146 18 A CA -2.207 49.824 52.037 -0.009 0.000 0.827 18 A CB 0.350 19.344 19.000 -0.010 0.000 1.178 18 A HN 0.207 nan 8.150 nan 0.000 0.490 19 P HA 0.226 nan 4.420 nan 0.000 0.261 19 P C 1.054 178.349 177.300 -0.010 0.000 1.183 19 P CA 2.051 65.146 63.100 -0.008 0.000 0.761 19 P CB 0.493 32.189 31.700 -0.007 0.000 0.785 20 G N 3.027 111.821 108.800 -0.010 0.000 2.245 20 G HA2 -0.305 3.655 3.960 0.001 0.000 0.264 20 G HA3 -0.305 3.655 3.960 0.001 0.000 0.264 20 G C 1.279 176.171 174.900 -0.015 0.000 0.985 20 G CA 0.362 45.455 45.100 -0.012 0.000 0.625 20 G HN 0.759 nan 8.290 nan 0.000 0.536 21 G N 0.220 109.012 108.800 -0.014 0.000 2.598 21 G HA2 0.347 4.308 3.960 0.001 0.000 0.215 21 G HA3 0.347 4.308 3.960 0.001 0.000 0.215 21 G C 1.490 176.379 174.900 -0.018 0.000 1.131 21 G CA 1.852 46.943 45.100 -0.017 0.000 0.785 21 G HN 1.601 nan 8.290 nan 0.000 0.539 22 A N -0.087 122.724 122.820 -0.015 0.000 2.308 22 A HA 0.410 4.730 4.320 0.001 0.000 0.217 22 A C 1.258 178.833 177.584 -0.016 0.000 1.216 22 A CA -0.494 51.535 52.037 -0.014 0.000 0.864 22 A CB 0.050 19.044 19.000 -0.009 0.000 0.902 22 A HN 0.274 nan 8.150 nan 0.000 0.499 23 R N 0.148 120.637 120.500 -0.019 0.000 2.640 23 R HA 0.123 4.464 4.340 0.001 0.000 0.270 23 R C 0.626 176.906 176.300 -0.033 0.000 1.024 23 R CA 0.201 56.288 56.100 -0.022 0.000 1.085 23 R CB 0.363 30.649 30.300 -0.023 0.000 0.963 23 R HN 0.387 nan 8.270 nan 0.000 0.426 24 R N 1.926 122.406 120.500 -0.033 0.000 2.265 24 R HA 0.179 4.520 4.340 0.001 0.000 0.194 24 R C 0.184 176.441 176.300 -0.071 0.000 0.931 24 R CA 0.276 56.342 56.100 -0.057 0.000 1.032 24 R CB 0.306 30.585 30.300 -0.035 0.000 0.980 24 R HN 0.376 nan 8.270 nan 0.000 0.497 25 L N 0.263 121.458 121.223 -0.046 0.000 2.344 25 L HA 0.285 4.626 4.340 0.001 0.000 0.272 25 L C 1.270 178.115 176.870 -0.042 0.000 1.035 25 L CA -0.365 54.448 54.840 -0.044 0.000 0.807 25 L CB 1.837 43.881 42.059 -0.025 0.000 1.237 25 L HN 0.044 nan 8.230 nan 0.000 0.442 26 T N -2.820 111.708 114.554 -0.043 0.000 3.023 26 T HA 0.466 4.816 4.350 0.001 0.000 0.253 26 T C 0.506 175.190 174.700 -0.026 0.000 1.038 26 T CA 0.214 62.292 62.100 -0.036 0.000 0.962 26 T CB 0.621 69.464 68.868 -0.042 0.000 1.018 26 T HN 0.818 nan 8.240 nan 0.000 0.521 27 G N 0.379 109.166 108.800 -0.022 0.000 2.340 27 G HA2 0.392 4.353 3.960 0.001 0.000 0.299 27 G HA3 0.392 4.353 3.960 0.001 0.000 0.299 27 G C -2.125 172.767 174.900 -0.012 0.000 1.291 27 G CA -0.799 44.291 45.100 -0.016 0.000 0.841 27 G HN 0.197 nan 8.290 nan 0.000 0.500 28 D N -0.485 119.910 120.400 -0.009 0.000 2.414 28 D HA 0.373 5.014 4.640 0.001 0.000 0.242 28 D C 1.001 177.298 176.300 -0.004 0.000 1.129 28 D CA 0.128 54.125 54.000 -0.005 0.000 0.885 28 D CB 0.873 41.670 40.800 -0.004 0.000 1.198 28 D HN 0.191 nan 8.370 nan 0.000 0.437 29 Q N 1.867 121.667 119.800 -0.001 0.000 2.247 29 Q HA 0.043 4.384 4.340 0.001 0.000 0.204 29 Q C 1.377 177.380 176.000 0.004 0.000 0.872 29 Q CA 0.137 55.941 55.803 0.002 0.000 0.951 29 Q CB 0.606 29.348 28.738 0.006 0.000 1.099 29 Q HN 0.555 nan 8.270 nan 0.000 0.501 30 T N 1.043 115.599 114.554 0.002 0.000 2.708 30 T HA -0.149 4.202 4.350 0.001 0.000 0.266 30 T C 1.880 176.580 174.700 0.001 0.000 1.037 30 T CA 1.596 63.698 62.100 0.002 0.000 1.146 30 T CB -0.004 68.864 68.868 0.000 0.000 0.865 30 T HN 0.403 nan 8.240 nan 0.000 0.435 31 A N 1.449 124.269 122.820 -0.000 0.000 1.898 31 A HA 0.211 4.532 4.320 0.001 0.000 0.216 31 A C 2.669 180.254 177.584 0.002 0.000 1.181 31 A CA 1.765 53.801 52.037 -0.001 0.000 0.620 31 A CB -1.140 17.858 19.000 -0.002 0.000 0.819 31 A HN 0.504 nan 8.150 nan 0.000 0.442 32 A N -0.721 122.102 122.820 0.005 0.000 1.902 32 A HA -0.048 4.272 4.320 0.001 0.000 0.217 32 A C 2.128 179.722 177.584 0.016 0.000 1.181 32 A CA 1.780 53.824 52.037 0.013 0.000 0.623 32 A CB -0.569 18.440 19.000 0.016 0.000 0.818 32 A HN 0.515 nan 8.150 nan 0.000 0.443 33 L N -0.355 120.876 121.223 0.012 0.000 2.072 33 L HA -0.044 4.296 4.340 0.001 0.000 0.205 33 L C 2.506 179.376 176.870 -0.001 0.000 1.079 33 L CA 2.132 56.979 54.840 0.011 0.000 0.752 33 L CB -0.590 41.476 42.059 0.012 0.000 0.906 33 L HN 0.498 nan 8.230 nan 0.000 0.436 34 R N -0.540 119.958 120.500 -0.004 0.000 2.091 34 R HA -0.191 4.149 4.340 0.001 0.000 0.238 34 R C 1.486 177.775 176.300 -0.020 0.000 1.136 34 R CA 1.942 58.034 56.100 -0.013 0.000 0.959 34 R CB -0.271 30.023 30.300 -0.010 0.000 0.856 34 R HN 0.356 nan 8.270 nan 0.000 0.437 35 D N -0.389 120.003 120.400 -0.013 0.000 2.348 35 D HA -0.079 4.561 4.640 0.001 0.000 0.216 35 D C 1.600 177.884 176.300 -0.026 0.000 0.970 35 D CA 1.241 55.231 54.000 -0.017 0.000 0.889 35 D CB 0.180 40.977 40.800 -0.004 0.000 0.912 35 D HN 0.350 nan 8.370 nan 0.000 0.524 36 S N -0.636 115.051 115.700 -0.022 0.000 2.558 36 S HA 0.060 4.531 4.470 0.001 0.000 0.217 36 S C 0.756 175.303 174.600 -0.087 0.000 0.975 36 S CA -0.259 57.916 58.200 -0.041 0.000 0.912 36 S CB -0.091 63.112 63.200 0.005 0.000 0.776 36 S HN 0.069 nan 8.310 nan 0.000 0.526 37 L N 2.235 123.413 121.223 -0.074 0.000 2.272 37 L HA 0.616 4.957 4.340 0.001 0.000 0.289 37 L C -0.063 176.738 176.870 -0.115 0.000 1.032 37 L CA -0.372 54.414 54.840 -0.090 0.000 0.810 37 L CB 1.620 43.642 42.059 -0.061 0.000 1.205 37 L HN 0.181 nan 8.230 nan 0.000 0.422 38 S N 0.967 116.568 115.700 -0.164 0.000 2.548 38 S HA 0.289 4.760 4.470 0.001 0.000 0.276 38 S C -0.376 174.038 174.600 -0.310 0.000 1.129 38 S CA -0.618 57.466 58.200 -0.193 0.000 0.931 38 S CB 1.814 64.902 63.200 -0.187 0.000 1.068 38 S HN 0.686 nan 8.310 nan 0.000 0.480 39 D N 2.625 122.846 120.400 -0.298 0.000 2.424 39 D HA 0.281 4.922 4.640 0.001 0.000 0.220 39 D C 0.122 176.216 176.300 -0.342 0.000 1.150 39 D CA 0.053 53.785 54.000 -0.448 0.000 0.831 39 D CB 0.230 40.916 40.800 -0.190 0.000 0.981 39 D HN 0.466 nan 8.370 nan 0.000 0.500 40 K N 0.807 121.064 120.400 -0.237 0.000 2.180 40 K HA 0.304 4.624 4.320 0.001 0.000 0.251 40 K C -2.378 174.248 176.600 0.042 0.000 1.014 40 K CA -1.567 54.677 56.287 -0.073 0.000 0.913 40 K CB 0.225 32.684 32.500 -0.069 0.000 1.008 40 K HN -0.001 nan 8.250 nan 0.000 0.490 41 P HA -0.033 nan 4.420 nan 0.000 0.268 41 P C -1.282 176.069 177.300 0.084 0.000 1.205 41 P CA 0.059 63.232 63.100 0.121 0.000 0.771 41 P CB 0.662 32.391 31.700 0.048 0.000 0.858 42 A N 3.182 126.059 122.820 0.096 0.000 2.362 42 A HA 0.157 4.478 4.320 0.001 0.000 0.276 42 A C 1.425 179.000 177.584 -0.016 0.000 1.153 42 A CA -0.283 51.770 52.037 0.027 0.000 0.813 42 A CB -0.029 18.985 19.000 0.024 0.000 1.081 42 A HN 0.603 nan 8.150 nan 0.000 0.507 43 K N 2.041 122.419 120.400 -0.036 0.000 2.062 43 K HA -0.043 4.277 4.320 0.001 0.000 0.205 43 K C -0.027 176.506 176.600 -0.112 0.000 1.051 43 K CA 1.086 57.345 56.287 -0.046 0.000 0.941 43 K CB -0.026 32.456 32.500 -0.030 0.000 0.719 43 K HN 0.822 nan 8.250 nan 0.000 0.440 44 N N 0.020 118.605 118.700 -0.192 0.000 2.265 44 N HA 0.350 5.090 4.740 0.001 0.000 0.300 44 N C -1.131 174.219 175.510 -0.267 0.000 1.148 44 N CA -0.518 52.270 53.050 -0.436 0.000 0.772 44 N CB 2.110 40.051 38.487 -0.910 0.000 1.434 44 N HN -0.012 nan 8.380 nan 0.000 0.481 45 I N 1.439 121.856 120.570 -0.256 0.000 2.545 45 I HA 0.453 4.624 4.170 0.001 0.000 0.292 45 I C -0.645 175.364 176.117 -0.180 0.000 1.040 45 I CA -0.650 60.589 61.300 -0.102 0.000 1.068 45 I CB 2.100 40.154 38.000 0.090 0.000 1.251 45 I HN 0.274 nan 8.210 nan 0.000 0.424 46 I N 6.763 127.272 120.570 -0.102 0.000 2.411 46 I HA 0.294 4.465 4.170 0.001 0.000 0.284 46 I C -0.945 175.099 176.117 -0.122 0.000 1.012 46 I CA -0.678 60.555 61.300 -0.112 0.000 1.119 46 I CB 1.887 39.894 38.000 0.011 0.000 1.261 46 I HN 0.279 nan 8.210 nan 0.000 0.448 47 L N 8.475 129.576 121.223 -0.203 0.000 2.265 47 L HA 0.571 4.911 4.340 0.001 0.000 0.289 47 L C -1.169 175.599 176.870 -0.171 0.000 1.033 47 L CA -0.167 54.577 54.840 -0.160 0.000 0.814 47 L CB 1.042 43.035 42.059 -0.110 0.000 1.203 47 L HN 0.417 nan 8.230 nan 0.000 0.423 48 L N 6.611 127.734 121.223 -0.167 0.000 2.313 48 L HA 0.542 4.882 4.340 0.001 0.000 0.283 48 L C -0.582 176.166 176.870 -0.204 0.000 1.013 48 L CA -0.218 54.526 54.840 -0.160 0.000 0.816 48 L CB 1.530 43.509 42.059 -0.134 0.000 1.236 48 L HN 0.411 nan 8.230 nan 0.000 0.419 49 I N 2.575 123.032 120.570 -0.189 0.000 2.362 49 I HA 0.405 4.575 4.170 0.001 0.000 0.289 49 I C 0.631 176.671 176.117 -0.128 0.000 0.994 49 I CA -0.348 60.827 61.300 -0.207 0.000 1.158 49 I CB 1.541 39.414 38.000 -0.211 0.000 1.315 49 I HN 0.647 nan 8.210 nan 0.000 0.451 50 G N 5.038 113.762 108.800 -0.128 0.000 2.356 50 G HA2 0.294 4.255 3.960 0.001 0.000 0.312 50 G HA3 0.294 4.255 3.960 0.001 0.000 0.312 50 G C -0.314 174.548 174.900 -0.064 0.000 1.096 50 G CA -0.393 44.651 45.100 -0.095 0.000 0.950 50 G HN 0.502 nan 8.290 nan 0.000 0.428 51 D N 1.643 122.024 120.400 -0.032 0.000 2.531 51 D HA 0.308 4.949 4.640 0.001 0.000 0.239 51 D C 1.566 177.810 176.300 -0.093 0.000 1.144 51 D CA 1.650 55.640 54.000 -0.017 0.000 0.869 51 D CB 0.907 41.732 40.800 0.041 0.000 1.160 51 D HN 0.773 nan 8.370 nan 0.000 0.484 52 G N 3.043 111.777 108.800 -0.110 0.000 2.175 52 G HA2 -0.367 3.593 3.960 0.001 0.000 0.265 52 G HA3 -0.367 3.593 3.960 0.001 0.000 0.265 52 G C 0.625 175.429 174.900 -0.161 0.000 0.979 52 G CA 0.385 45.276 45.100 -0.349 0.000 0.663 52 G HN 0.565 nan 8.290 nan 0.000 0.533 53 M N 2.171 121.737 119.600 -0.058 0.000 3.596 53 M HA 0.426 4.907 4.480 0.001 0.000 0.219 53 M C 1.212 177.520 176.300 0.013 0.000 1.471 53 M CA 0.478 55.769 55.300 -0.015 0.000 1.644 53 M CB -0.723 31.845 32.600 -0.053 0.000 1.083 53 M HN 0.274 nan 8.290 nan 0.000 0.579 54 G N 0.779 109.611 108.800 0.053 0.000 2.621 54 G HA2 0.049 4.010 3.960 0.001 0.000 0.271 54 G HA3 0.049 4.010 3.960 0.001 0.000 0.271 54 G C 0.348 175.291 174.900 0.070 0.000 1.236 54 G CA -0.444 44.704 45.100 0.079 0.000 0.958 54 G HN 0.605 nan 8.290 nan 0.000 0.512 55 D N -0.673 119.772 120.400 0.076 0.000 2.149 55 D HA -0.163 4.478 4.640 0.001 0.000 0.198 55 D C 2.481 178.826 176.300 0.074 0.000 0.990 55 D CA 1.633 55.675 54.000 0.070 0.000 0.839 55 D CB 0.089 40.930 40.800 0.068 0.000 0.948 55 D HN 0.301 nan 8.370 nan 0.000 0.460 56 S N 0.424 116.168 115.700 0.073 0.000 2.368 56 S HA -0.177 4.294 4.470 0.001 0.000 0.225 56 S C 1.750 176.396 174.600 0.077 0.000 1.030 56 S CA 1.225 59.463 58.200 0.063 0.000 0.999 56 S CB 0.085 63.313 63.200 0.046 0.000 0.844 56 S HN 0.077 nan 8.310 nan 0.000 0.459 57 E N 1.119 121.374 120.200 0.092 0.000 2.106 57 E HA 0.042 4.393 4.350 0.001 0.000 0.192 57 E C 1.904 178.576 176.600 0.119 0.000 0.984 57 E CA 0.977 57.443 56.400 0.111 0.000 0.806 57 E CB -0.289 29.491 29.700 0.133 0.000 0.750 57 E HN 0.579 nan 8.360 nan 0.000 0.458 58 I N 0.541 121.176 120.570 0.108 0.000 2.179 58 I HA -0.274 3.896 4.170 0.001 0.000 0.242 58 I C 1.979 178.230 176.117 0.224 0.000 1.088 58 I CA 1.408 62.802 61.300 0.157 0.000 1.357 58 I CB -0.485 37.584 38.000 0.115 0.000 1.051 58 I HN 0.123 nan 8.210 nan 0.000 0.409 59 T N 0.815 115.456 114.554 0.146 0.000 2.746 59 T HA -0.129 4.221 4.350 0.001 0.000 0.267 59 T C 2.072 176.847 174.700 0.126 0.000 1.039 59 T CA 1.415 63.587 62.100 0.119 0.000 1.142 59 T CB -0.336 68.581 68.868 0.081 0.000 0.866 59 T HN 0.467 nan 8.240 nan 0.000 0.444 60 A N 1.466 124.363 122.820 0.129 0.000 1.898 60 A HA 0.205 4.526 4.320 0.001 0.000 0.216 60 A C 2.642 180.350 177.584 0.207 0.000 1.181 60 A CA 1.747 53.866 52.037 0.138 0.000 0.620 60 A CB -1.076 17.987 19.000 0.105 0.000 0.819 60 A HN 0.504 nan 8.150 nan 0.000 0.442 61 A N -0.510 122.459 122.820 0.248 0.000 1.930 61 A HA -0.122 4.199 4.320 0.001 0.000 0.217 61 A C 2.250 180.046 177.584 0.353 0.000 1.175 61 A CA 1.568 53.819 52.037 0.355 0.000 0.627 61 A CB -0.481 18.739 19.000 0.368 0.000 0.815 61 A HN 0.538 nan 8.150 nan 0.000 0.443 62 R N -0.185 120.435 120.500 0.199 0.000 2.070 62 R HA -0.169 4.171 4.340 0.001 0.000 0.233 62 R C 1.828 178.073 176.300 -0.092 0.000 1.137 62 R CA 1.787 57.730 56.100 -0.262 0.000 0.945 62 R CB -0.349 29.806 30.300 -0.242 0.000 0.845 62 R HN 0.511 nan 8.270 nan 0.000 0.430 63 N N -0.035 118.684 118.700 0.031 0.000 2.069 63 N HA -0.230 4.511 4.740 0.001 0.000 0.191 63 N C 1.525 177.070 175.510 0.058 0.000 1.031 63 N CA 1.466 54.538 53.050 0.037 0.000 0.852 63 N CB -0.633 37.897 38.487 0.071 0.000 1.018 63 N HN 0.325 nan 8.380 nan 0.000 0.423 64 Y N 0.926 121.262 120.300 0.060 0.000 2.133 64 Y HA -0.031 4.519 4.550 0.001 0.000 0.287 64 Y C 2.245 178.206 175.900 0.102 0.000 1.134 64 Y CA 1.946 60.103 58.100 0.095 0.000 1.133 64 Y CB -0.358 38.203 38.460 0.168 0.000 0.987 64 Y HN 0.073 nan 8.280 nan 0.000 0.502 65 A N -0.734 122.264 122.820 0.296 0.000 1.984 65 A HA 0.034 4.355 4.320 0.001 0.000 0.214 65 A C 1.705 179.314 177.584 0.042 0.000 1.173 65 A CA 1.379 53.586 52.037 0.282 0.000 0.673 65 A CB -0.112 19.185 19.000 0.494 0.000 0.830 65 A HN 0.476 nan 8.150 nan 0.000 0.453 66 E N -1.231 118.917 120.200 -0.086 0.000 2.514 66 E HA 0.327 4.678 4.350 0.001 0.000 0.215 66 E C 0.763 177.300 176.600 -0.106 0.000 0.946 66 E CA 0.661 56.979 56.400 -0.137 0.000 1.038 66 E CB 0.442 29.955 29.700 -0.310 0.000 1.069 66 E HN 0.711 nan 8.360 nan 0.000 0.503 67 G N 1.172 109.914 108.800 -0.097 0.000 2.712 67 G HA2 -0.142 3.818 3.960 0.001 0.000 0.686 67 G HA3 -0.142 3.818 3.960 0.001 0.000 0.686 67 G C 0.834 175.698 174.900 -0.059 0.000 1.321 67 G CA -0.077 44.979 45.100 -0.074 0.000 0.813 67 G HN 0.218 nan 8.290 nan 0.000 0.599 68 A N 0.290 123.088 122.820 -0.036 0.000 1.917 68 A HA 0.229 4.550 4.320 0.001 0.000 0.219 68 A C 2.635 180.208 177.584 -0.018 0.000 1.182 68 A CA 2.678 54.703 52.037 -0.020 0.000 0.633 68 A CB -0.584 18.410 19.000 -0.010 0.000 0.819 68 A HN 2.416 nan 8.150 nan 0.000 0.448 69 G N -1.070 107.718 108.800 -0.020 0.000 3.233 69 G HA2 0.423 4.384 3.960 0.001 0.000 0.227 69 G HA3 0.423 4.384 3.960 0.001 0.000 0.227 69 G C 0.681 175.578 174.900 -0.004 0.000 1.175 69 G CA 0.609 45.703 45.100 -0.010 0.000 0.781 69 G HN 0.736 nan 8.290 nan 0.000 0.542 70 G N -0.472 108.314 108.800 -0.022 0.000 2.508 70 G HA2 0.519 4.480 3.960 0.001 0.000 0.278 70 G HA3 0.519 4.480 3.960 0.001 0.000 0.278 70 G C -1.149 173.784 174.900 0.055 0.000 1.389 70 G CA -0.880 44.215 45.100 -0.009 0.000 1.050 70 G HN 0.279 nan 8.290 nan 0.000 0.522 71 F N -1.156 118.689 119.950 -0.175 0.000 2.605 71 F HA 0.522 5.050 4.527 0.001 0.000 0.320 71 F C -1.628 174.106 175.800 -0.111 0.000 1.159 71 F CA -1.230 56.702 58.000 -0.113 0.000 0.999 71 F CB 1.475 40.452 39.000 -0.039 0.000 1.258 71 F HN 0.266 nan 8.300 nan 0.000 0.464 72 F N 6.142 125.790 119.950 -0.504 0.000 2.444 72 F HA 0.341 4.869 4.527 0.001 0.000 0.360 72 F C 1.271 176.509 175.800 -0.937 0.000 1.106 72 F CA -0.307 57.391 58.000 -0.502 0.000 1.170 72 F CB 1.358 40.170 39.000 -0.314 0.000 1.113 72 F HN 0.525 nan 8.300 nan 0.000 0.521 73 K N 1.895 122.074 120.400 -0.368 0.000 2.362 73 K HA -0.060 4.260 4.320 0.001 0.000 0.200 73 K C 1.857 178.328 176.600 -0.215 0.000 1.046 73 K CA 0.985 57.091 56.287 -0.301 0.000 0.952 73 K CB 0.055 32.551 32.500 -0.007 0.000 0.753 73 K HN 0.876 nan 8.250 nan 0.000 0.466 74 G N 0.932 109.620 108.800 -0.186 0.000 2.765 74 G HA2 -0.044 3.916 3.960 0.001 0.000 0.218 74 G HA3 -0.044 3.916 3.960 0.001 0.000 0.218 74 G C 1.371 176.161 174.900 -0.183 0.000 1.271 74 G CA -0.228 44.776 45.100 -0.160 0.000 0.865 74 G HN 0.017 nan 8.290 nan 0.000 0.604 75 I N 1.503 121.946 120.570 -0.212 0.000 2.264 75 I HA -0.139 4.032 4.170 0.001 0.000 0.248 75 I C 1.512 177.567 176.117 -0.104 0.000 1.111 75 I CA 1.248 62.436 61.300 -0.186 0.000 1.382 75 I CB -0.014 37.802 38.000 -0.307 0.000 1.060 75 I HN 0.084 nan 8.210 nan 0.000 0.418 76 D N 0.469 120.781 120.400 -0.145 0.000 2.340 76 D HA 0.109 4.750 4.640 0.001 0.000 0.220 76 D C 1.726 178.048 176.300 0.037 0.000 1.039 76 D CA 0.515 54.471 54.000 -0.073 0.000 0.866 76 D CB 0.408 41.134 40.800 -0.123 0.000 0.913 76 D HN 0.301 nan 8.370 nan 0.000 0.523 77 A N 0.033 122.827 122.820 -0.044 0.000 2.308 77 A HA 0.162 4.483 4.320 0.001 0.000 0.217 77 A C 0.792 178.432 177.584 0.094 0.000 1.216 77 A CA -0.138 51.986 52.037 0.145 0.000 0.864 77 A CB -0.015 19.029 19.000 0.074 0.000 0.902 77 A HN 0.074 nan 8.150 nan 0.000 0.499 78 L N 1.114 122.370 121.223 0.055 0.000 2.360 78 L HA 0.235 4.576 4.340 0.001 0.000 0.276 78 L C -1.096 175.838 176.870 0.106 0.000 1.121 78 L CA -1.135 53.753 54.840 0.080 0.000 0.845 78 L CB 0.818 42.909 42.059 0.053 0.000 1.143 78 L HN 0.108 nan 8.230 nan 0.000 0.452 79 P HA -0.039 nan 4.420 nan 0.000 0.227 79 P C 0.040 177.385 177.300 0.075 0.000 1.161 79 P CA 0.864 64.030 63.100 0.111 0.000 0.788 79 P CB 0.527 32.306 31.700 0.132 0.000 0.822 80 L N 0.619 121.881 121.223 0.066 0.000 2.325 80 L HA 0.413 4.754 4.340 0.001 0.000 0.281 80 L C 0.107 176.993 176.870 0.027 0.000 1.004 80 L CA -0.351 54.512 54.840 0.039 0.000 0.823 80 L CB 1.907 43.982 42.059 0.026 0.000 1.236 80 L HN -0.117 nan 8.230 nan 0.000 0.415 81 T N -0.351 114.217 114.554 0.023 0.000 2.900 81 T HA 0.914 5.265 4.350 0.001 0.000 0.295 81 T C -0.164 174.543 174.700 0.012 0.000 1.044 81 T CA -0.648 61.459 62.100 0.011 0.000 0.995 81 T CB 2.429 71.310 68.868 0.022 0.000 1.072 81 T HN 0.681 nan 8.240 nan 0.000 0.473 82 G N 0.687 109.485 108.800 -0.002 0.000 2.782 82 G HA2 0.629 4.590 3.960 0.001 0.000 0.304 82 G HA3 0.629 4.590 3.960 0.001 0.000 0.304 82 G C -2.133 172.774 174.900 0.012 0.000 1.315 82 G CA -0.978 44.132 45.100 0.017 0.000 0.791 82 G HN 0.728 nan 8.290 nan 0.000 0.519 83 Q N -0.467 119.367 119.800 0.056 0.000 2.347 83 Q HA 0.575 4.916 4.340 0.001 0.000 0.271 83 Q C -1.394 174.730 176.000 0.206 0.000 1.064 83 Q CA -0.829 55.032 55.803 0.097 0.000 0.800 83 Q CB 2.583 31.384 28.738 0.105 0.000 1.304 83 Q HN 0.727 nan 8.270 nan 0.000 0.438 84 Y N -1.348 119.013 120.300 0.103 0.000 2.524 84 Y HA 0.854 5.405 4.550 0.001 0.000 0.344 84 Y C -0.549 175.430 175.900 0.132 0.000 1.012 84 Y CA -1.901 56.267 58.100 0.114 0.000 1.068 84 Y CB 0.618 39.146 38.460 0.112 0.000 1.249 84 Y HN 0.579 nan 8.280 nan 0.000 0.468 85 T N 0.119 114.761 114.554 0.147 0.000 2.875 85 T HA 0.453 4.804 4.350 0.001 0.000 0.284 85 T C -0.512 174.074 174.700 -0.190 0.000 0.995 85 T CA -0.299 61.798 62.100 -0.005 0.000 1.060 85 T CB 0.607 69.558 68.868 0.138 0.000 0.967 85 T HN 0.941 nan 8.240 nan 0.000 0.476 86 H N -0.484 118.560 119.070 -0.043 0.000 2.750 86 H HA 0.300 4.856 4.556 0.001 0.000 0.252 86 H C -0.195 175.075 175.328 -0.097 0.000 1.176 86 H CA -1.206 54.737 56.048 -0.176 0.000 0.987 86 H CB -1.215 28.479 29.762 -0.113 0.000 1.810 86 H HN 0.733 nan 8.280 nan 0.000 0.630 87 Y N 0.683 120.947 120.300 -0.059 0.000 2.683 87 Y HA 0.451 5.001 4.550 0.000 0.000 0.340 87 Y C 0.417 176.301 175.900 -0.027 0.000 1.245 87 Y CA -0.665 57.425 58.100 -0.016 0.000 1.485 87 Y CB 0.373 38.806 38.460 -0.045 0.000 1.328 87 Y HN 0.320 nan 8.280 nan 0.000 0.603 88 A N 4.242 127.121 122.820 0.098 0.000 2.517 88 A HA 0.836 5.157 4.320 0.001 0.000 0.280 88 A C -0.865 176.760 177.584 0.069 0.000 1.353 88 A CA -1.113 50.932 52.037 0.012 0.000 0.907 88 A CB 0.523 19.529 19.000 0.011 0.000 1.495 88 A HN 0.825 nan 8.150 nan 0.000 0.506 89 L N 0.345 121.588 121.223 0.032 0.000 2.370 89 L HA 0.375 4.715 4.340 0.001 0.000 0.266 89 L C 0.037 176.925 176.870 0.030 0.000 1.002 89 L CA -0.836 54.021 54.840 0.028 0.000 0.818 89 L CB 1.673 43.747 42.059 0.024 0.000 1.325 89 L HN 0.786 nan 8.230 nan 0.000 0.418 90 N N 2.050 120.746 118.700 -0.006 0.000 2.497 90 N HA -0.008 4.733 4.740 0.001 0.000 0.268 90 N C 0.547 176.048 175.510 -0.015 0.000 1.171 90 N CA 0.140 53.186 53.050 -0.007 0.000 0.948 90 N CB 1.373 39.844 38.487 -0.027 0.000 1.069 90 N HN 0.672 nan 8.380 nan 0.000 0.460 91 K N 3.912 124.286 120.400 -0.044 0.000 2.097 91 K HA -0.134 4.186 4.320 0.001 0.000 0.206 91 K C 1.754 178.281 176.600 -0.122 0.000 1.049 91 K CA 1.240 57.444 56.287 -0.139 0.000 0.933 91 K CB 0.132 32.380 32.500 -0.419 0.000 0.717 91 K HN 0.627 nan 8.250 nan 0.000 0.442 92 K N -0.506 119.841 120.400 -0.089 0.000 2.076 92 K HA -0.052 4.268 4.320 0.001 0.000 0.204 92 K C 1.890 178.473 176.600 -0.028 0.000 1.051 92 K CA 1.684 57.937 56.287 -0.058 0.000 0.949 92 K CB -0.265 32.206 32.500 -0.049 0.000 0.726 92 K HN 0.157 nan 8.250 nan 0.000 0.443 93 T N -3.456 111.083 114.554 -0.025 0.000 3.037 93 T HA 0.244 4.595 4.350 0.001 0.000 0.252 93 T C 1.621 176.317 174.700 -0.007 0.000 1.073 93 T CA 0.618 62.711 62.100 -0.011 0.000 1.091 93 T CB 0.105 68.967 68.868 -0.010 0.000 0.935 93 T HN 0.477 nan 8.240 nan 0.000 0.488 94 G N 1.769 110.558 108.800 -0.018 0.000 2.184 94 G HA2 -0.284 3.677 3.960 0.001 0.000 0.264 94 G HA3 -0.284 3.677 3.960 0.001 0.000 0.264 94 G C 0.091 174.984 174.900 -0.011 0.000 0.975 94 G CA 0.468 45.560 45.100 -0.014 0.000 0.642 94 G HN 0.695 nan 8.290 nan 0.000 0.536 95 K N 0.980 121.365 120.400 -0.025 0.000 2.219 95 K HA 0.388 4.708 4.320 0.001 0.000 0.258 95 K C -2.247 174.294 176.600 -0.099 0.000 1.008 95 K CA -1.585 54.672 56.287 -0.050 0.000 0.928 95 K CB 0.392 32.864 32.500 -0.047 0.000 0.983 95 K HN 0.029 nan 8.250 nan 0.000 0.484 96 P HA -0.087 nan 4.420 nan 0.000 0.266 96 P C -1.022 175.979 177.300 -0.499 0.000 1.195 96 P CA 0.279 63.189 63.100 -0.318 0.000 0.768 96 P CB 0.431 31.759 31.700 -0.620 0.000 0.838 97 D N 1.825 122.036 120.400 -0.314 0.000 2.381 97 D HA 0.129 4.769 4.640 0.001 0.000 0.235 97 D C 0.083 176.250 176.300 -0.223 0.000 1.068 97 D CA -0.496 53.342 54.000 -0.270 0.000 0.832 97 D CB 0.532 41.300 40.800 -0.053 0.000 1.101 97 D HN 0.252 nan 8.370 nan 0.000 0.515 98 Y N 1.748 122.103 120.300 0.092 0.000 2.571 98 Y HA 0.079 4.630 4.550 0.001 0.000 0.294 98 Y C 0.817 176.801 175.900 0.140 0.000 1.141 98 Y CA 0.230 58.386 58.100 0.094 0.000 1.308 98 Y CB 0.363 38.846 38.460 0.038 0.000 1.002 98 Y HN 0.139 nan 8.280 nan 0.000 0.551 99 V N 0.270 120.323 119.914 0.233 0.000 2.357 99 V HA 0.171 4.292 4.120 0.001 0.000 0.281 99 V C 0.190 176.412 176.094 0.214 0.000 1.015 99 V CA -0.991 61.454 62.300 0.242 0.000 0.827 99 V CB 1.209 33.155 31.823 0.206 0.000 1.018 99 V HN 0.025 nan 8.190 nan 0.000 0.432 100 T N 3.487 118.200 114.554 0.265 0.000 2.860 100 T HA 0.244 4.595 4.350 0.001 0.000 0.299 100 T C -0.008 174.836 174.700 0.239 0.000 1.045 100 T CA -0.321 61.897 62.100 0.197 0.000 1.071 100 T CB 0.702 69.672 68.868 0.170 0.000 0.985 100 T HN 0.918 nan 8.240 nan 0.000 0.537 101 D N 0.986 121.454 120.400 0.113 0.000 2.466 101 D HA 0.216 4.857 4.640 0.001 0.000 0.262 101 D C 1.424 177.639 176.300 -0.142 0.000 1.177 101 D CA -0.187 53.868 54.000 0.091 0.000 1.035 101 D CB 0.570 41.406 40.800 0.060 0.000 1.105 101 D HN 0.481 nan 8.370 nan 0.000 0.551 102 S N -0.571 114.997 115.700 -0.220 0.000 2.402 102 S HA -0.082 4.388 4.470 0.001 0.000 0.229 102 S C 2.021 176.447 174.600 -0.290 0.000 1.021 102 S CA 0.913 58.888 58.200 -0.375 0.000 0.974 102 S CB -0.744 62.311 63.200 -0.242 0.000 0.800 102 S HN 0.658 nan 8.310 nan 0.000 0.484 103 A N 2.239 124.932 122.820 -0.212 0.000 1.873 103 A HA 0.362 4.683 4.320 0.001 0.000 0.215 103 A C 2.549 179.944 177.584 -0.316 0.000 1.186 103 A CA 1.602 53.492 52.037 -0.245 0.000 0.616 103 A CB -1.472 17.419 19.000 -0.182 0.000 0.823 103 A HN 0.813 nan 8.150 nan 0.000 0.442 104 A N -0.767 121.892 122.820 -0.268 0.000 1.930 104 A HA -0.032 4.289 4.320 0.001 0.000 0.217 104 A C 2.434 179.833 177.584 -0.308 0.000 1.175 104 A CA 2.001 53.871 52.037 -0.279 0.000 0.627 104 A CB -0.749 18.136 19.000 -0.191 0.000 0.815 104 A HN 0.432 nan 8.150 nan 0.000 0.443 105 S N -0.258 115.260 115.700 -0.303 0.000 2.355 105 S HA -0.005 4.465 4.470 0.001 0.000 0.222 105 S C 2.347 176.582 174.600 -0.608 0.000 1.031 105 S CA 1.131 59.156 58.200 -0.292 0.000 0.993 105 S CB -0.444 62.635 63.200 -0.202 0.000 0.859 105 S HN 0.786 nan 8.310 nan 0.000 0.453 106 A N 1.141 123.400 122.820 -0.934 0.000 1.933 106 A HA -0.116 4.205 4.320 0.001 0.000 0.218 106 A C 2.287 179.143 177.584 -1.213 0.000 1.175 106 A CA 2.048 53.033 52.037 -1.752 0.000 0.628 106 A CB -1.316 17.059 19.000 -1.042 0.000 0.814 106 A HN 0.477 nan 8.150 nan 0.000 0.444 107 T N 0.302 114.437 114.554 -0.698 0.000 2.720 107 T HA -0.055 4.296 4.350 0.001 0.000 0.268 107 T C 2.215 176.637 174.700 -0.463 0.000 1.037 107 T CA 1.597 63.393 62.100 -0.507 0.000 1.144 107 T CB -0.448 68.189 68.868 -0.384 0.000 0.864 107 T HN 0.617 nan 8.240 nan 0.000 0.444 108 A N 1.448 124.019 122.820 -0.415 0.000 1.883 108 A HA -0.115 4.206 4.320 0.001 0.000 0.217 108 A C 2.160 179.664 177.584 -0.134 0.000 1.186 108 A CA 1.918 53.796 52.037 -0.265 0.000 0.624 108 A CB -1.117 17.755 19.000 -0.214 0.000 0.822 108 A HN 0.868 nan 8.150 nan 0.000 0.444 109 W N -0.286 120.974 121.300 -0.066 0.000 2.584 109 W HA 0.172 4.833 4.660 0.002 0.000 0.264 109 W C 1.568 178.147 176.519 0.100 0.000 1.264 109 W CA 0.789 58.163 57.345 0.049 0.000 1.306 109 W CB -0.797 28.723 29.460 0.099 0.000 1.110 109 W HN 0.135 nan 8.180 nan 0.000 0.606 110 S N 0.228 115.785 115.700 -0.239 0.000 2.446 110 S HA -0.095 4.376 4.470 0.001 0.000 0.225 110 S C 1.735 176.255 174.600 -0.134 0.000 1.016 110 S CA 1.752 59.884 58.200 -0.113 0.000 0.943 110 S CB -0.351 62.642 63.200 -0.344 0.000 0.786 110 S HN 0.541 nan 8.310 nan 0.000 0.508 111 T N -3.568 110.696 114.554 -0.485 0.000 2.969 111 T HA 0.440 4.791 4.350 0.001 0.000 0.258 111 T C 1.359 175.083 174.700 -1.627 0.000 0.962 111 T CA 0.816 62.341 62.100 -0.958 0.000 0.903 111 T CB 0.420 69.008 68.868 -0.465 0.000 1.177 111 T HN 0.470 nan 8.240 nan 0.000 0.511 112 G N 1.454 109.649 108.800 -1.010 0.000 2.148 112 G HA2 -0.170 3.791 3.960 0.001 0.000 0.254 112 G HA3 -0.170 3.791 3.960 0.001 0.000 0.254 112 G C 0.140 174.886 174.900 -0.256 0.000 0.981 112 G CA 0.490 45.276 45.100 -0.524 0.000 0.670 112 G HN 1.748 nan 8.290 nan 0.000 0.528 113 V N -2.913 116.788 119.914 -0.354 0.000 2.540 113 V HA 0.835 4.956 4.120 0.001 0.000 0.302 113 V C 0.261 176.212 176.094 -0.237 0.000 1.035 113 V CA -1.877 60.250 62.300 -0.288 0.000 0.873 113 V CB 1.851 33.409 31.823 -0.442 0.000 0.992 113 V HN 0.133 nan 8.190 nan 0.000 0.428 114 K N 2.465 122.753 120.400 -0.187 0.000 2.319 114 K HA 0.539 4.859 4.320 0.001 0.000 0.265 114 K C 0.066 176.571 176.600 -0.159 0.000 1.000 114 K CA 0.190 56.365 56.287 -0.186 0.000 0.943 114 K CB 1.410 33.818 32.500 -0.154 0.000 0.950 114 K HN 1.053 nan 8.250 nan 0.000 0.485 115 T N 0.087 114.544 114.554 -0.162 0.000 2.645 115 T HA 0.440 4.791 4.350 0.001 0.000 0.300 115 T C -1.476 173.165 174.700 -0.097 0.000 1.210 115 T CA -0.741 61.271 62.100 -0.147 0.000 1.034 115 T CB 0.321 69.029 68.868 -0.267 0.000 1.537 115 T HN 0.418 nan 8.240 nan 0.000 0.492 116 Y N 0.857 121.105 120.300 -0.087 0.000 2.354 116 Y HA 0.691 5.242 4.550 0.001 0.000 0.322 116 Y C 0.441 176.307 175.900 -0.056 0.000 1.253 116 Y CA -1.333 56.729 58.100 -0.065 0.000 1.272 116 Y CB 0.071 38.496 38.460 -0.058 0.000 1.255 116 Y HN 0.348 nan 8.280 nan 0.000 0.500 117 N N 1.120 119.877 118.700 0.095 0.000 2.454 117 N HA 0.266 5.006 4.740 0.001 0.000 0.260 117 N C 1.059 176.586 175.510 0.029 0.000 1.218 117 N CA 1.400 54.464 53.050 0.024 0.000 0.904 117 N CB 0.891 39.423 38.487 0.075 0.000 1.065 117 N HN 1.109 nan 8.380 nan 0.000 0.462 118 G N -0.009 108.745 108.800 -0.076 0.000 2.234 118 G HA2 -0.223 3.738 3.960 0.001 0.000 0.235 118 G HA3 -0.223 3.738 3.960 0.001 0.000 0.235 118 G C 0.235 175.019 174.900 -0.193 0.000 0.997 118 G CA 0.190 45.255 45.100 -0.058 0.000 0.623 118 G HN 0.906 nan 8.290 nan 0.000 0.514 119 A N 0.309 122.822 122.820 -0.512 0.000 2.388 119 A HA 0.743 5.064 4.320 0.001 0.000 0.257 119 A C 0.102 177.463 177.584 -0.370 0.000 1.095 119 A CA 0.181 51.842 52.037 -0.626 0.000 0.791 119 A CB 0.454 18.726 19.000 -1.212 0.000 1.029 119 A HN 0.906 nan 8.150 nan 0.000 0.489 120 L N 2.024 123.091 121.223 -0.260 0.000 2.342 120 L HA 0.544 4.885 4.340 0.001 0.000 0.276 120 L C 1.095 177.834 176.870 -0.219 0.000 0.997 120 L CA 0.184 54.876 54.840 -0.246 0.000 0.838 120 L CB 1.611 43.547 42.059 -0.206 0.000 1.224 120 L HN 1.216 nan 8.230 nan 0.000 0.416 121 G N 2.778 111.438 108.800 -0.234 0.000 2.153 121 G HA2 -0.213 3.747 3.960 0.001 0.000 0.252 121 G HA3 -0.213 3.747 3.960 0.001 0.000 0.252 121 G C -0.104 174.855 174.900 0.098 0.000 0.994 121 G CA 0.379 45.399 45.100 -0.133 0.000 0.698 121 G HN 0.691 nan 8.290 nan 0.000 0.521 122 V N -2.574 117.337 119.914 -0.005 0.000 3.040 122 V HA 0.881 5.002 4.120 0.001 0.000 0.312 122 V C 0.045 176.161 176.094 0.036 0.000 1.115 122 V CA -0.493 61.841 62.300 0.056 0.000 0.998 122 V CB 2.142 33.992 31.823 0.045 0.000 1.042 122 V HN 0.415 nan 8.190 nan 0.000 0.433 123 D N 2.136 122.626 120.400 0.150 0.000 2.511 123 D HA 0.280 4.921 4.640 0.001 0.000 0.276 123 D C 1.317 177.677 176.300 0.100 0.000 1.220 123 D CA -0.199 53.856 54.000 0.092 0.000 1.077 123 D CB 0.641 41.542 40.800 0.169 0.000 1.126 123 D HN 0.825 nan 8.370 nan 0.000 0.583 124 I N -2.959 117.594 120.570 -0.027 0.000 2.916 124 I HA -0.102 4.069 4.170 0.001 0.000 0.267 124 I C 0.723 176.732 176.117 -0.181 0.000 1.263 124 I CA 0.839 62.122 61.300 -0.028 0.000 1.471 124 I CB -0.523 37.371 38.000 -0.178 0.000 1.089 124 I HN 0.227 nan 8.210 nan 0.000 0.468 125 H N 2.023 121.163 119.070 0.116 0.000 2.524 125 H HA 0.229 4.786 4.556 0.001 0.000 0.280 125 H C 0.169 175.539 175.328 0.070 0.000 1.018 125 H CA 0.234 56.321 56.048 0.066 0.000 1.165 125 H CB -0.231 29.562 29.762 0.052 0.000 1.411 125 H HN 0.549 nan 8.280 nan 0.000 0.569 126 E N 0.323 120.635 120.200 0.185 0.000 2.883 126 E HA -0.222 4.129 4.350 0.001 0.000 0.271 126 E C 0.329 176.981 176.600 0.088 0.000 1.049 126 E CA 0.484 56.977 56.400 0.156 0.000 0.817 126 E CB -0.990 28.782 29.700 0.120 0.000 1.407 126 E HN 0.420 nan 8.360 nan 0.000 0.434 127 K N 1.732 122.180 120.400 0.081 0.000 2.201 127 K HA 0.147 4.468 4.320 0.001 0.000 0.278 127 K C -0.348 176.142 176.600 -0.182 0.000 1.027 127 K CA -0.598 55.659 56.287 -0.050 0.000 0.909 127 K CB 0.790 33.260 32.500 -0.050 0.000 1.062 127 K HN -0.154 nan 8.250 nan 0.000 0.465 128 D N 2.744 122.995 120.400 -0.249 0.000 2.372 128 D HA 0.135 4.775 4.640 0.001 0.000 0.243 128 D C -0.295 175.671 176.300 -0.556 0.000 1.121 128 D CA 0.434 54.269 54.000 -0.276 0.000 0.898 128 D CB 0.523 41.103 40.800 -0.367 0.000 1.202 128 D HN 0.431 nan 8.370 nan 0.000 0.428 129 H N 0.324 119.360 119.070 -0.056 0.000 2.717 129 H HA 0.329 4.886 4.556 0.001 0.000 0.366 129 H C -2.292 173.017 175.328 -0.031 0.000 1.132 129 H CA -1.633 54.367 56.048 -0.080 0.000 1.180 129 H CB 1.875 31.567 29.762 -0.116 0.000 1.678 129 H HN 0.104 nan 8.280 nan 0.000 0.537 130 P HA -0.003 nan 4.420 nan 0.000 0.269 130 P C 0.266 177.625 177.300 0.099 0.000 1.209 130 P CA -0.094 63.057 63.100 0.084 0.000 0.776 130 P CB 0.554 32.291 31.700 0.061 0.000 0.876 131 T N -0.889 113.739 114.554 0.124 0.000 2.927 131 T HA 0.262 4.612 4.350 0.001 0.000 0.281 131 T C 1.124 175.874 174.700 0.084 0.000 0.998 131 T CA -0.595 61.546 62.100 0.067 0.000 1.019 131 T CB 0.485 69.350 68.868 -0.006 0.000 1.061 131 T HN 0.149 nan 8.240 nan 0.000 0.518 132 I N 1.313 121.927 120.570 0.073 0.000 2.335 132 I HA -0.022 4.149 4.170 0.001 0.000 0.251 132 I C 2.051 177.929 176.117 -0.398 0.000 1.129 132 I CA 1.181 62.377 61.300 -0.173 0.000 1.402 132 I CB -0.562 37.249 38.000 -0.315 0.000 1.069 132 I HN 0.797 nan 8.210 nan 0.000 0.424 133 L N -0.043 120.978 121.223 -0.337 0.000 2.027 133 L HA -0.198 4.143 4.340 0.001 0.000 0.206 133 L C 2.364 179.207 176.870 -0.046 0.000 1.074 133 L CA 1.555 56.282 54.840 -0.189 0.000 0.745 133 L CB -0.468 41.614 42.059 0.038 0.000 0.898 133 L HN 0.235 nan 8.230 nan 0.000 0.433 134 E N -0.363 119.833 120.200 -0.007 0.000 2.118 134 E HA -0.273 4.077 4.350 0.001 0.000 0.195 134 E C 2.157 178.763 176.600 0.010 0.000 0.992 134 E CA 1.849 58.267 56.400 0.029 0.000 0.804 134 E CB -0.187 29.552 29.700 0.065 0.000 0.741 134 E HN 0.561 nan 8.360 nan 0.000 0.458 135 M N 0.236 119.828 119.600 -0.014 0.000 2.132 135 M HA -0.093 4.388 4.480 0.001 0.000 0.263 135 M C 2.467 178.744 176.300 -0.038 0.000 1.065 135 M CA 1.291 56.577 55.300 -0.024 0.000 1.122 135 M CB -0.131 32.446 32.600 -0.038 0.000 1.365 135 M HN 0.129 nan 8.290 nan 0.000 0.411 136 A N 0.745 123.525 122.820 -0.066 0.000 1.883 136 A HA -0.231 4.090 4.320 0.001 0.000 0.217 136 A C 2.147 179.749 177.584 0.029 0.000 1.186 136 A CA 2.163 54.189 52.037 -0.018 0.000 0.624 136 A CB -0.712 18.292 19.000 0.006 0.000 0.822 136 A HN 0.473 nan 8.150 nan 0.000 0.444 137 K N -0.311 120.111 120.400 0.037 0.000 2.057 137 K HA -0.059 4.262 4.320 0.001 0.000 0.207 137 K C 2.051 178.670 176.600 0.031 0.000 1.049 137 K CA 1.268 57.583 56.287 0.047 0.000 0.931 137 K CB -0.350 32.181 32.500 0.052 0.000 0.714 137 K HN 0.343 nan 8.250 nan 0.000 0.440 138 A N 0.761 123.594 122.820 0.021 0.000 2.019 138 A HA -0.035 4.285 4.320 0.001 0.000 0.219 138 A C 2.119 179.711 177.584 0.014 0.000 1.164 138 A CA 1.627 53.674 52.037 0.016 0.000 0.644 138 A CB -0.551 18.457 19.000 0.012 0.000 0.805 138 A HN 0.468 nan 8.150 nan 0.000 0.449 139 A N -1.899 120.928 122.820 0.012 0.000 2.238 139 A HA 0.422 4.743 4.320 0.001 0.000 0.208 139 A C 1.710 179.307 177.584 0.021 0.000 1.177 139 A CA 1.132 53.176 52.037 0.011 0.000 0.804 139 A CB -0.852 18.149 19.000 0.001 0.000 0.823 139 A HN 1.833 nan 8.150 nan 0.000 0.482 140 G N -1.779 107.038 108.800 0.029 0.000 2.157 140 G HA2 -0.177 3.784 3.960 0.001 0.000 0.248 140 G HA3 -0.177 3.784 3.960 0.001 0.000 0.248 140 G C -0.082 174.850 174.900 0.054 0.000 0.979 140 G CA 0.221 45.343 45.100 0.036 0.000 0.650 140 G HN 0.347 nan 8.290 nan 0.000 0.529 141 L N 1.120 122.383 121.223 0.067 0.000 2.418 141 L HA 0.745 5.086 4.340 0.001 0.000 0.265 141 L C 1.143 178.089 176.870 0.126 0.000 1.143 141 L CA 0.444 55.347 54.840 0.105 0.000 0.809 141 L CB 1.102 43.232 42.059 0.117 0.000 1.124 141 L HN 0.463 nan 8.230 nan 0.000 0.456 142 A N 1.022 123.941 122.820 0.164 0.000 2.351 142 A HA 0.622 4.943 4.320 0.001 0.000 0.257 142 A C -0.028 177.680 177.584 0.207 0.000 1.087 142 A CA -0.060 52.064 52.037 0.145 0.000 0.798 142 A CB 0.039 19.107 19.000 0.113 0.000 1.033 142 A HN 0.739 nan 8.150 nan 0.000 0.488 143 T N -0.905 113.741 114.554 0.154 0.000 2.886 143 T HA 0.735 5.086 4.350 0.001 0.000 0.292 143 T C -0.228 174.547 174.700 0.125 0.000 1.012 143 T CA -0.020 62.207 62.100 0.211 0.000 0.982 143 T CB 1.771 70.766 68.868 0.212 0.000 1.018 143 T HN 1.466 nan 8.240 nan 0.000 0.451 144 G N 0.967 109.839 108.800 0.121 0.000 2.620 144 G HA2 0.599 4.559 3.960 0.001 0.000 0.301 144 G HA3 0.599 4.559 3.960 0.001 0.000 0.301 144 G C -1.615 173.317 174.900 0.054 0.000 1.347 144 G CA -0.851 44.268 45.100 0.032 0.000 0.971 144 G HN 0.766 nan 8.290 nan 0.000 0.488 145 N N 0.599 119.328 118.700 0.047 0.000 2.581 145 N HA 0.458 5.198 4.740 0.001 0.000 0.279 145 N C -1.441 174.091 175.510 0.037 0.000 1.124 145 N CA -0.256 52.834 53.050 0.066 0.000 0.833 145 N CB 1.941 40.484 38.487 0.095 0.000 1.338 145 N HN 0.277 nan 8.380 nan 0.000 0.533 146 V N 1.436 121.362 119.914 0.019 0.000 2.540 146 V HA 0.776 4.897 4.120 0.001 0.000 0.302 146 V C -0.337 175.768 176.094 0.018 0.000 1.035 146 V CA -0.587 61.721 62.300 0.015 0.000 0.873 146 V CB 1.635 33.446 31.823 -0.020 0.000 0.992 146 V HN 0.657 nan 8.190 nan 0.000 0.428 147 S N 1.792 117.512 115.700 0.032 0.000 2.537 147 S HA 0.430 4.901 4.470 0.001 0.000 0.270 147 S C 0.518 175.140 174.600 0.036 0.000 1.142 147 S CA 0.184 58.401 58.200 0.028 0.000 0.870 147 S CB 2.146 65.365 63.200 0.033 0.000 1.112 147 S HN 0.956 nan 8.310 nan 0.000 0.466 148 T N 0.973 115.539 114.554 0.020 0.000 3.107 148 T HA 0.528 4.878 4.350 0.001 0.000 0.249 148 T C 0.810 175.534 174.700 0.040 0.000 1.096 148 T CA 0.336 62.452 62.100 0.026 0.000 1.012 148 T CB -0.047 68.819 68.868 -0.003 0.000 0.977 148 T HN 0.783 nan 8.240 nan 0.000 0.527 149 A N 1.397 124.242 122.820 0.041 0.000 2.240 149 A HA 0.518 4.839 4.320 0.001 0.000 0.292 149 A C 0.120 177.732 177.584 0.047 0.000 1.121 149 A CA -0.825 51.241 52.037 0.049 0.000 0.851 149 A CB 0.275 19.303 19.000 0.046 0.000 1.167 149 A HN 0.505 nan 8.150 nan 0.000 0.503 150 E N -0.416 119.815 120.200 0.050 0.000 2.452 150 E HA 0.069 4.420 4.350 0.001 0.000 0.261 150 E C 0.374 176.954 176.600 -0.035 0.000 0.987 150 E CA -0.020 56.396 56.400 0.027 0.000 0.926 150 E CB 0.339 30.070 29.700 0.051 0.000 0.934 150 E HN 0.511 nan 8.360 nan 0.000 0.452 151 L N 2.661 123.868 121.223 -0.028 0.000 2.362 151 L HA -0.200 4.141 4.340 0.001 0.000 0.219 151 L C 1.706 178.479 176.870 -0.162 0.000 1.134 151 L CA 0.910 55.723 54.840 -0.046 0.000 0.807 151 L CB -0.156 41.917 42.059 0.023 0.000 0.927 151 L HN 0.512 nan 8.230 nan 0.000 0.447 152 Q N -0.918 118.679 119.800 -0.338 0.000 2.451 152 Q HA -0.002 4.339 4.340 0.001 0.000 0.206 152 Q C 0.490 176.095 176.000 -0.658 0.000 0.947 152 Q CA 0.271 55.678 55.803 -0.660 0.000 0.937 152 Q CB -0.147 27.816 28.738 -1.292 0.000 1.025 152 Q HN 0.261 nan 8.270 nan 0.000 0.511 153 D N -0.689 119.504 120.400 -0.344 0.000 2.361 153 D HA 0.126 4.766 4.640 0.001 0.000 0.239 153 D C 0.890 177.133 176.300 -0.095 0.000 1.200 153 D CA 0.447 54.377 54.000 -0.117 0.000 0.915 153 D CB 0.926 41.731 40.800 0.009 0.000 1.170 153 D HN 0.113 nan 8.370 nan 0.000 0.444 154 A N 1.572 124.366 122.820 -0.043 0.000 1.908 154 A HA -0.186 4.135 4.320 0.001 0.000 0.218 154 A C 2.136 179.652 177.584 -0.114 0.000 1.181 154 A CA 2.215 54.198 52.037 -0.091 0.000 0.627 154 A CB -0.735 18.208 19.000 -0.094 0.000 0.818 154 A HN 0.667 nan 8.150 nan 0.000 0.445 155 T N 0.170 114.694 114.554 -0.049 0.000 2.701 155 T HA -0.054 4.297 4.350 0.001 0.000 0.263 155 T C -0.230 174.495 174.700 0.043 0.000 1.040 155 T CA 1.603 63.717 62.100 0.023 0.000 1.147 155 T CB -0.986 67.970 68.868 0.146 0.000 0.865 155 T HN 0.476 nan 8.240 nan 0.000 0.426 156 P HA 0.085 nan 4.420 nan 0.000 0.219 156 P C 1.375 178.656 177.300 -0.032 0.000 1.150 156 P CA 1.057 64.172 63.100 0.025 0.000 0.814 156 P CB -0.183 31.523 31.700 0.010 0.000 0.787 157 A N 0.875 123.640 122.820 -0.092 0.000 1.933 157 A HA -0.065 4.256 4.320 0.001 0.000 0.218 157 A C 2.458 179.943 177.584 -0.166 0.000 1.175 157 A CA 2.035 53.988 52.037 -0.139 0.000 0.628 157 A CB -1.548 17.346 19.000 -0.177 0.000 0.814 157 A HN 0.218 nan 8.150 nan 0.000 0.444 158 A N -0.398 122.311 122.820 -0.186 0.000 2.070 158 A HA -0.006 4.315 4.320 0.001 0.000 0.220 158 A C 2.008 179.451 177.584 -0.235 0.000 1.159 158 A CA 1.343 53.220 52.037 -0.267 0.000 0.656 158 A CB -0.526 18.253 19.000 -0.369 0.000 0.800 158 A HN 0.494 nan 8.150 nan 0.000 0.453 159 L N -0.681 120.473 121.223 -0.114 0.000 2.395 159 L HA -0.058 4.283 4.340 0.001 0.000 0.218 159 L C 1.717 178.544 176.870 -0.072 0.000 1.130 159 L CA 1.118 55.932 54.840 -0.043 0.000 0.826 159 L CB 0.076 42.192 42.059 0.095 0.000 0.941 159 L HN 0.463 nan 8.230 nan 0.000 0.451 160 V N -5.755 114.086 119.914 -0.123 0.000 3.392 160 V HA 0.560 4.681 4.120 0.001 0.000 0.285 160 V C 0.336 176.342 176.094 -0.146 0.000 1.582 160 V CA -0.053 62.199 62.300 -0.080 0.000 1.034 160 V CB 0.180 31.993 31.823 -0.016 0.000 0.846 160 V HN 0.064 nan 8.190 nan 0.000 0.431 161 A N 0.212 122.850 122.820 -0.304 0.000 2.414 161 A HA 0.845 5.166 4.320 0.001 0.000 0.306 161 A C -1.070 176.207 177.584 -0.512 0.000 1.054 161 A CA -0.449 51.427 52.037 -0.269 0.000 0.724 161 A CB 1.082 19.984 19.000 -0.164 0.000 1.267 161 A HN 0.497 nan 8.150 nan 0.000 0.418 162 H N 1.923 120.958 119.070 -0.060 0.000 2.792 162 H HA 0.505 5.062 4.556 0.001 0.000 0.298 162 H C -0.734 174.565 175.328 -0.048 0.000 1.042 162 H CA -0.319 55.691 56.048 -0.064 0.000 1.300 162 H CB 1.146 30.872 29.762 -0.061 0.000 1.431 162 H HN 0.700 nan 8.280 nan 0.000 0.496 163 V N 0.022 119.938 119.914 0.003 0.000 3.007 163 V HA 0.348 4.469 4.120 0.001 0.000 0.311 163 V C 1.145 177.247 176.094 0.013 0.000 1.120 163 V CA -0.810 61.498 62.300 0.013 0.000 0.980 163 V CB 1.892 33.715 31.823 -0.000 0.000 1.033 163 V HN 0.664 nan 8.190 nan 0.000 0.429 164 T N -1.456 113.132 114.554 0.056 0.000 3.085 164 T HA 0.175 4.525 4.350 0.001 0.000 0.263 164 T C 0.766 175.548 174.700 0.136 0.000 1.127 164 T CA 0.942 63.118 62.100 0.126 0.000 1.103 164 T CB -0.112 68.840 68.868 0.139 0.000 0.921 164 T HN 1.275 nan 8.240 nan 0.000 0.510 165 S N 0.678 116.418 115.700 0.067 0.000 2.572 165 S HA 0.381 4.851 4.470 0.001 0.000 0.274 165 S C 0.882 175.501 174.600 0.032 0.000 1.150 165 S CA -1.057 57.179 58.200 0.059 0.000 0.944 165 S CB 1.507 64.748 63.200 0.068 0.000 1.071 165 S HN 0.464 nan 8.310 nan 0.000 0.479 166 R N 3.251 123.762 120.500 0.019 0.000 2.293 166 R HA 0.019 4.359 4.340 0.001 0.000 0.219 166 R C 0.917 177.305 176.300 0.147 0.000 1.091 166 R CA 1.109 57.239 56.100 0.049 0.000 1.004 166 R CB -0.401 29.915 30.300 0.027 0.000 0.865 166 R HN 0.510 nan 8.270 nan 0.000 0.469 167 K N 0.379 120.827 120.400 0.080 0.000 2.432 167 K HA 0.046 4.366 4.320 0.001 0.000 0.196 167 K C 0.239 176.879 176.600 0.067 0.000 1.038 167 K CA 0.402 56.699 56.287 0.017 0.000 0.986 167 K CB 0.196 32.673 32.500 -0.037 0.000 0.782 167 K HN 0.160 nan 8.250 nan 0.000 0.485 168 c N 2.386 121.059 118.600 0.122 0.000 3.247 168 c HA 0.124 4.694 4.570 0.001 0.000 0.573 168 c C 1.320 175.507 174.090 0.161 0.000 1.106 168 c CA -0.771 55.617 56.329 0.098 0.000 1.209 168 c CB -2.240 40.300 42.510 0.050 0.000 1.460 168 c HN 0.357 nan 8.230 nan 0.000 0.634 169 Y N 1.569 121.833 120.300 -0.061 0.000 2.163 169 Y HA 0.133 4.684 4.550 0.001 0.000 0.288 169 Y C 1.833 177.659 175.900 -0.122 0.000 1.136 169 Y CA 1.498 59.546 58.100 -0.087 0.000 1.147 169 Y CB -0.527 37.888 38.460 -0.075 0.000 0.987 169 Y HN 0.528 nan 8.280 nan 0.000 0.509 170 G N -2.914 105.933 108.800 0.077 0.000 2.949 170 G HA2 0.367 4.328 3.960 0.001 0.000 0.285 170 G HA3 0.367 4.328 3.960 0.001 0.000 0.285 170 G C -2.190 172.702 174.900 -0.014 0.000 1.395 170 G CA -1.093 43.992 45.100 -0.026 0.000 0.901 170 G HN -0.260 nan 8.290 nan 0.000 0.519 171 P HA -0.174 nan 4.420 nan 0.000 0.216 171 P C 2.222 179.520 177.300 -0.004 0.000 1.157 171 P CA 2.247 65.340 63.100 -0.011 0.000 0.880 171 P CB 0.224 31.918 31.700 -0.010 0.000 0.791 172 S N -0.964 114.733 115.700 -0.006 0.000 2.354 172 S HA -0.215 4.256 4.470 0.001 0.000 0.219 172 S C 2.021 176.617 174.600 -0.007 0.000 1.035 172 S CA 1.771 59.968 58.200 -0.006 0.000 1.037 172 S CB -1.205 61.990 63.200 -0.009 0.000 0.956 172 S HN 0.088 nan 8.310 nan 0.000 0.428 173 A N 0.209 123.024 122.820 -0.008 0.000 1.972 173 A HA -0.048 4.272 4.320 0.001 0.000 0.219 173 A C 2.340 179.924 177.584 0.000 0.000 1.169 173 A CA 2.228 54.257 52.037 -0.013 0.000 0.635 173 A CB -1.411 17.573 19.000 -0.027 0.000 0.810 173 A HN 0.627 nan 8.150 nan 0.000 0.446 174 T N -0.073 114.486 114.554 0.008 0.000 2.777 174 T HA -0.094 4.257 4.350 0.001 0.000 0.266 174 T C 2.242 176.947 174.700 0.008 0.000 1.040 174 T CA 1.589 63.696 62.100 0.012 0.000 1.141 174 T CB -0.317 68.557 68.868 0.010 0.000 0.868 174 T HN 0.489 nan 8.240 nan 0.000 0.444 175 S N 0.950 116.652 115.700 0.004 0.000 2.383 175 S HA -0.160 4.311 4.470 0.001 0.000 0.229 175 S C 2.065 176.666 174.600 0.002 0.000 1.030 175 S CA 1.335 59.537 58.200 0.003 0.000 1.002 175 S CB -0.243 62.958 63.200 0.002 0.000 0.829 175 S HN 0.628 nan 8.310 nan 0.000 0.467 176 E N 0.690 120.889 120.200 -0.001 0.000 2.051 176 E HA -0.048 4.302 4.350 0.001 0.000 0.189 176 E C 1.593 178.192 176.600 -0.001 0.000 0.979 176 E CA 0.837 57.235 56.400 -0.003 0.000 0.803 176 E CB 0.090 29.785 29.700 -0.008 0.000 0.761 176 E HN 0.374 nan 8.360 nan 0.000 0.451 177 K N -1.182 119.219 120.400 0.002 0.000 2.370 177 K HA 0.199 4.519 4.320 0.001 0.000 0.194 177 K C 0.128 176.738 176.600 0.017 0.000 1.070 177 K CA 0.087 56.378 56.287 0.007 0.000 0.998 177 K CB 1.097 33.599 32.500 0.004 0.000 0.911 177 K HN 0.041 nan 8.250 nan 0.000 0.533 178 c N 2.588 121.199 118.600 0.018 0.000 3.276 178 c HA 0.249 4.820 4.570 0.001 0.000 0.226 178 c C -1.682 172.419 174.090 0.018 0.000 1.502 178 c CA -1.343 55.001 56.329 0.024 0.000 1.488 178 c CB 0.316 42.843 42.510 0.029 0.000 2.014 178 c HN 0.250 nan 8.230 nan 0.000 0.492 179 P HA -0.107 nan 4.420 nan 0.000 0.218 179 P C 1.671 178.977 177.300 0.010 0.000 1.148 179 P CA 1.805 64.910 63.100 0.009 0.000 0.822 179 P CB 0.175 31.879 31.700 0.005 0.000 0.784 180 G N -0.084 108.723 108.800 0.012 0.000 2.448 180 G HA2 -0.233 3.728 3.960 0.001 0.000 0.219 180 G HA3 -0.233 3.728 3.960 0.001 0.000 0.219 180 G C 1.329 176.237 174.900 0.014 0.000 1.127 180 G CA 0.665 45.772 45.100 0.012 0.000 0.766 180 G HN 0.361 nan 8.290 nan 0.000 0.552 181 N N 0.302 119.013 118.700 0.018 0.000 2.373 181 N HA 0.314 5.055 4.740 0.001 0.000 0.181 181 N C 1.017 176.537 175.510 0.016 0.000 1.082 181 N CA 0.060 53.122 53.050 0.020 0.000 0.885 181 N CB 0.297 38.800 38.487 0.025 0.000 0.977 181 N HN 0.313 nan 8.380 nan 0.000 0.462 182 A N 0.755 123.583 122.820 0.013 0.000 2.511 182 A HA 0.041 4.362 4.320 0.001 0.000 0.242 182 A C 1.224 178.816 177.584 0.014 0.000 1.069 182 A CA -0.242 51.802 52.037 0.012 0.000 0.763 182 A CB 0.191 19.197 19.000 0.009 0.000 1.001 182 A HN 0.258 nan 8.150 nan 0.000 0.498 183 L N 1.775 123.009 121.223 0.017 0.000 2.042 183 L HA -0.163 4.178 4.340 0.001 0.000 0.210 183 L C 2.563 179.443 176.870 0.017 0.000 1.076 183 L CA 2.645 57.499 54.840 0.023 0.000 0.749 183 L CB -0.462 41.618 42.059 0.035 0.000 0.893 183 L HN 0.885 nan 8.230 nan 0.000 0.432 184 E N -0.229 119.979 120.200 0.013 0.000 2.418 184 E HA -0.211 4.140 4.350 0.001 0.000 0.197 184 E C 1.101 177.703 176.600 0.005 0.000 1.026 184 E CA 0.938 57.342 56.400 0.008 0.000 0.862 184 E CB -0.254 29.451 29.700 0.007 0.000 0.799 184 E HN 0.569 nan 8.360 nan 0.000 0.518 185 K N -0.029 120.375 120.400 0.006 0.000 2.399 185 K HA 0.260 4.580 4.320 0.001 0.000 0.204 185 K C 0.680 177.282 176.600 0.003 0.000 1.023 185 K CA 0.323 56.612 56.287 0.003 0.000 1.127 185 K CB 0.891 33.394 32.500 0.004 0.000 0.856 185 K HN 0.243 nan 8.250 nan 0.000 0.514 186 G N 1.115 109.918 108.800 0.004 0.000 2.175 186 G HA2 -0.234 3.727 3.960 0.001 0.000 0.244 186 G HA3 -0.234 3.727 3.960 0.001 0.000 0.244 186 G C 0.442 175.345 174.900 0.004 0.000 0.982 186 G CA -0.239 44.863 45.100 0.003 0.000 0.641 186 G HN 0.495 nan 8.290 nan 0.000 0.527 187 G N -0.686 108.119 108.800 0.008 0.000 2.588 187 G HA2 0.524 4.485 3.960 0.001 0.000 0.281 187 G HA3 0.524 4.485 3.960 0.001 0.000 0.281 187 G C 0.827 175.737 174.900 0.017 0.000 1.236 187 G CA 0.157 45.264 45.100 0.011 0.000 0.969 187 G HN 0.278 nan 8.290 nan 0.000 0.504 188 K N -0.386 120.026 120.400 0.020 0.000 2.432 188 K HA 0.262 4.582 4.320 0.001 0.000 0.196 188 K C 1.159 177.781 176.600 0.036 0.000 1.038 188 K CA 0.774 57.079 56.287 0.030 0.000 0.986 188 K CB 0.030 32.551 32.500 0.036 0.000 0.782 188 K HN 0.901 nan 8.250 nan 0.000 0.485 189 G N 0.829 109.646 108.800 0.027 0.000 2.462 189 G HA2 -0.190 3.771 3.960 0.001 0.000 0.685 189 G HA3 -0.190 3.771 3.960 0.001 0.000 0.685 189 G C -0.429 174.474 174.900 0.005 0.000 1.295 189 G CA -0.492 44.619 45.100 0.019 0.000 0.941 189 G HN 0.177 nan 8.290 nan 0.000 0.554 190 S N -0.910 114.782 115.700 -0.012 0.000 2.596 190 S HA 0.472 4.943 4.470 0.001 0.000 0.260 190 S C 1.850 176.417 174.600 -0.055 0.000 1.336 190 S CA 0.229 58.412 58.200 -0.028 0.000 0.993 190 S CB 0.771 63.945 63.200 -0.043 0.000 0.923 190 S HN 0.968 nan 8.310 nan 0.000 0.567 191 I N 0.968 121.496 120.570 -0.069 0.000 2.151 191 I HA -0.228 3.943 4.170 0.001 0.000 0.243 191 I C 2.700 178.718 176.117 -0.165 0.000 1.080 191 I CA 1.863 63.092 61.300 -0.119 0.000 1.339 191 I CB -0.949 36.956 38.000 -0.158 0.000 1.039 191 I HN 0.756 nan 8.210 nan 0.000 0.409 192 T N -0.243 114.172 114.554 -0.231 0.000 2.821 192 T HA -0.157 4.194 4.350 0.001 0.000 0.267 192 T C 1.726 176.274 174.700 -0.254 0.000 1.046 192 T CA 1.255 63.140 62.100 -0.358 0.000 1.139 192 T CB -0.230 68.258 68.868 -0.633 0.000 0.871 192 T HN 0.416 nan 8.240 nan 0.000 0.454 193 E N 1.087 121.187 120.200 -0.166 0.000 2.072 193 E HA -0.124 4.227 4.350 0.001 0.000 0.191 193 E C 2.521 179.095 176.600 -0.043 0.000 0.985 193 E CA 0.886 57.232 56.400 -0.090 0.000 0.801 193 E CB -0.091 29.588 29.700 -0.035 0.000 0.750 193 E HN 0.551 nan 8.360 nan 0.000 0.452 194 Q N 0.515 120.294 119.800 -0.035 0.000 2.119 194 Q HA -0.123 4.217 4.340 0.001 0.000 0.201 194 Q C 2.414 178.414 176.000 -0.001 0.000 0.972 194 Q CA 0.718 56.522 55.803 0.003 0.000 0.847 194 Q CB -0.131 28.616 28.738 0.014 0.000 0.903 194 Q HN 0.312 nan 8.270 nan 0.000 0.433 195 L N 0.714 121.913 121.223 -0.041 0.000 2.013 195 L HA -0.243 4.098 4.340 0.001 0.000 0.212 195 L C 2.081 178.964 176.870 0.022 0.000 1.073 195 L CA 1.348 56.178 54.840 -0.018 0.000 0.753 195 L CB -0.154 41.877 42.059 -0.047 0.000 0.890 195 L HN 0.233 nan 8.230 nan 0.000 0.432 196 L N -0.228 120.982 121.223 -0.022 0.000 2.093 196 L HA -0.196 4.144 4.340 0.001 0.000 0.208 196 L C 2.316 179.250 176.870 0.106 0.000 1.085 196 L CA 0.875 55.713 54.840 -0.003 0.000 0.755 196 L CB -0.753 41.233 42.059 -0.121 0.000 0.904 196 L HN 0.381 nan 8.230 nan 0.000 0.435 197 N N 0.450 119.187 118.700 0.062 0.000 2.142 197 N HA -0.134 4.607 4.740 0.001 0.000 0.186 197 N C 1.902 177.467 175.510 0.092 0.000 1.023 197 N CA 1.505 54.605 53.050 0.083 0.000 0.852 197 N CB -0.283 38.251 38.487 0.079 0.000 0.998 197 N HN 0.293 nan 8.380 nan 0.000 0.424 198 A N 0.641 123.515 122.820 0.090 0.000 1.972 198 A HA -0.073 4.247 4.320 0.001 0.000 0.219 198 A C 1.058 178.700 177.584 0.096 0.000 1.169 198 A CA 0.797 52.886 52.037 0.087 0.000 0.635 198 A CB -0.423 18.623 19.000 0.077 0.000 0.810 198 A HN 0.394 nan 8.150 nan 0.000 0.446 199 R N -1.650 118.937 120.500 0.146 0.000 3.205 199 R HA -0.166 4.174 4.340 0.001 0.000 0.249 199 R C 0.179 176.527 176.300 0.080 0.000 0.937 199 R CA 0.099 56.280 56.100 0.134 0.000 0.641 199 R CB -2.030 28.284 30.300 0.024 0.000 1.114 199 R HN 0.893 nan 8.270 nan 0.000 0.451 200 A N 0.872 123.762 122.820 0.117 0.000 2.507 200 A HA 0.017 4.337 4.320 0.001 0.000 0.235 200 A C 1.126 178.748 177.584 0.064 0.000 1.070 200 A CA 0.367 52.461 52.037 0.096 0.000 0.768 200 A CB 0.235 19.303 19.000 0.113 0.000 1.011 200 A HN 0.581 nan 8.150 nan 0.000 0.502 201 D N -0.300 120.124 120.400 0.039 0.000 2.144 201 D HA -0.025 4.616 4.640 0.001 0.000 0.200 201 D C 0.012 176.315 176.300 0.004 0.000 0.978 201 D CA 1.510 55.510 54.000 0.000 0.000 0.833 201 D CB 0.040 40.834 40.800 -0.010 0.000 0.961 201 D HN 0.202 nan 8.370 nan 0.000 0.470 202 V N 0.849 120.773 119.914 0.016 0.000 2.525 202 V HA 0.260 4.381 4.120 0.001 0.000 0.299 202 V C -0.431 175.684 176.094 0.035 0.000 1.034 202 V CA -0.467 61.838 62.300 0.008 0.000 0.863 202 V CB 2.203 33.999 31.823 -0.045 0.000 0.999 202 V HN -0.123 nan 8.190 nan 0.000 0.423 203 T N 6.746 121.326 114.554 0.045 0.000 2.881 203 T HA 0.720 5.071 4.350 0.001 0.000 0.291 203 T C -0.767 173.943 174.700 0.016 0.000 0.990 203 T CA -0.344 61.778 62.100 0.037 0.000 0.976 203 T CB 1.000 69.894 68.868 0.043 0.000 0.970 203 T HN 0.378 nan 8.240 nan 0.000 0.438 204 L N 2.698 123.951 121.223 0.050 0.000 2.438 204 L HA 0.872 5.213 4.340 0.001 0.000 0.270 204 L C 0.415 177.377 176.870 0.154 0.000 0.972 204 L CA -0.595 54.330 54.840 0.141 0.000 0.831 204 L CB 2.038 44.234 42.059 0.229 0.000 1.273 204 L HN 0.917 nan 8.230 nan 0.000 0.405 205 G N 1.322 110.225 108.800 0.172 0.000 2.335 205 G HA2 0.466 4.426 3.960 0.001 0.000 0.291 205 G HA3 0.466 4.426 3.960 0.001 0.000 0.291 205 G C -0.897 174.074 174.900 0.119 0.000 1.261 205 G CA -0.011 45.188 45.100 0.165 0.000 0.871 205 G HN 0.757 nan 8.290 nan 0.000 0.491 206 G N -2.021 106.833 108.800 0.089 0.000 2.510 206 G HA2 0.606 4.566 3.960 0.001 0.000 0.280 206 G HA3 0.606 4.566 3.960 0.001 0.000 0.280 206 G C 1.096 176.023 174.900 0.045 0.000 1.386 206 G CA 0.642 45.782 45.100 0.066 0.000 1.047 206 G HN 2.359 nan 8.290 nan 0.000 0.527 207 G N -2.364 106.476 108.800 0.066 0.000 2.140 207 G HA2 0.147 4.107 3.960 0.001 0.000 0.211 207 G HA3 0.147 4.107 3.960 0.001 0.000 0.211 207 G C 1.116 176.129 174.900 0.188 0.000 1.013 207 G CA 0.961 46.125 45.100 0.107 0.000 0.705 207 G HN 1.589 nan 8.290 nan 0.000 0.508 208 A N -0.020 122.859 122.820 0.099 0.000 2.019 208 A HA 0.043 4.364 4.320 0.001 0.000 0.219 208 A C 2.146 179.844 177.584 0.189 0.000 1.164 208 A CA 2.416 54.513 52.037 0.101 0.000 0.644 208 A CB -0.325 18.654 19.000 -0.035 0.000 0.805 208 A HN 0.738 nan 8.150 nan 0.000 0.449 209 K N -0.636 119.845 120.400 0.135 0.000 2.044 209 K HA -0.182 4.138 4.320 0.001 0.000 0.210 209 K C 1.781 178.444 176.600 0.105 0.000 1.049 209 K CA 2.048 58.398 56.287 0.104 0.000 0.927 209 K CB -0.390 32.163 32.500 0.089 0.000 0.713 209 K HN 0.414 nan 8.250 nan 0.000 0.443 210 T N 0.404 115.018 114.554 0.100 0.000 2.962 210 T HA -0.050 4.301 4.350 0.001 0.000 0.270 210 T C 1.180 175.827 174.700 -0.088 0.000 1.088 210 T CA 0.862 62.958 62.100 -0.006 0.000 1.127 210 T CB -0.206 68.626 68.868 -0.060 0.000 0.883 210 T HN 0.176 nan 8.240 nan 0.000 0.493 211 F N 1.376 121.300 119.950 -0.044 0.000 2.546 211 F HA 0.177 4.705 4.527 0.001 0.000 0.298 211 F C 2.317 178.088 175.800 -0.049 0.000 1.120 211 F CA 0.168 58.126 58.000 -0.069 0.000 1.456 211 F CB -0.339 38.597 39.000 -0.107 0.000 1.088 211 F HN 0.143 nan 8.300 nan 0.000 0.572 212 A N -0.717 122.171 122.820 0.113 0.000 2.169 212 A HA -0.006 4.315 4.320 0.001 0.000 0.212 212 A C 1.011 178.616 177.584 0.034 0.000 1.153 212 A CA 0.109 52.184 52.037 0.064 0.000 0.756 212 A CB -0.483 18.547 19.000 0.050 0.000 0.813 212 A HN 0.265 nan 8.150 nan 0.000 0.471 213 E N 0.864 121.071 120.200 0.012 0.000 2.390 213 E HA 0.294 4.644 4.350 0.001 0.000 0.261 213 E C -0.002 176.600 176.600 0.004 0.000 1.076 213 E CA 0.352 56.751 56.400 -0.001 0.000 0.905 213 E CB 0.549 30.235 29.700 -0.023 0.000 0.984 213 E HN 0.431 nan 8.360 nan 0.000 0.427 214 T N -1.653 112.908 114.554 0.012 0.000 2.895 214 T HA 0.601 4.952 4.350 0.001 0.000 0.283 214 T C -0.035 174.681 174.700 0.028 0.000 1.014 214 T CA -1.087 61.029 62.100 0.027 0.000 1.037 214 T CB 1.618 70.505 68.868 0.032 0.000 1.006 214 T HN 0.482 nan 8.240 nan 0.000 0.468 215 A N 2.080 124.930 122.820 0.051 0.000 2.407 215 A HA 0.481 4.802 4.320 0.001 0.000 0.248 215 A C 1.565 179.178 177.584 0.050 0.000 1.082 215 A CA -0.052 52.020 52.037 0.059 0.000 0.785 215 A CB -0.094 18.974 19.000 0.114 0.000 1.020 215 A HN 1.162 nan 8.150 nan 0.000 0.489 216 T N -1.318 113.259 114.554 0.038 0.000 3.081 216 T HA 0.516 4.867 4.350 0.001 0.000 0.255 216 T C 0.564 175.278 174.700 0.024 0.000 1.113 216 T CA 0.864 62.980 62.100 0.026 0.000 1.082 216 T CB -0.231 68.648 68.868 0.017 0.000 0.939 216 T HN 1.797 nan 8.240 nan 0.000 0.506 217 A N -0.619 122.221 122.820 0.034 0.000 2.493 217 A HA 0.785 5.105 4.320 0.001 0.000 0.300 217 A C 0.396 177.996 177.584 0.027 0.000 1.152 217 A CA -0.225 51.824 52.037 0.020 0.000 0.643 217 A CB 0.475 19.483 19.000 0.013 0.000 1.316 217 A HN 1.483 nan 8.150 nan 0.000 0.469 218 G N -0.600 108.194 108.800 -0.010 0.000 2.750 218 G HA2 -0.091 3.870 3.960 0.001 0.000 0.228 218 G HA3 -0.091 3.870 3.960 0.001 0.000 0.228 218 G C 0.601 175.406 174.900 -0.158 0.000 1.367 218 G CA 1.032 46.103 45.100 -0.049 0.000 0.871 218 G HN 1.588 nan 8.290 nan 0.000 0.560 219 E N -0.962 119.001 120.200 -0.396 0.000 2.209 219 E HA -0.084 4.267 4.350 0.001 0.000 0.196 219 E C 1.116 177.264 176.600 -0.754 0.000 0.993 219 E CA 1.694 57.624 56.400 -0.784 0.000 0.819 219 E CB -0.075 28.730 29.700 -1.491 0.000 0.745 219 E HN 0.541 nan 8.360 nan 0.000 0.477 220 W N 1.682 122.991 121.300 0.014 0.000 2.926 220 W HA 0.221 4.882 4.660 0.001 0.000 0.419 220 W C 0.044 176.568 176.519 0.009 0.000 0.993 220 W CA -0.739 56.615 57.345 0.015 0.000 2.025 220 W CB -0.475 28.998 29.460 0.022 0.000 1.152 220 W HN 0.126 nan 8.180 nan 0.000 0.659 221 Q N 0.542 120.404 119.800 0.103 0.000 2.304 221 Q HA 0.180 4.520 4.340 0.001 0.000 0.315 221 Q C 1.482 177.524 176.000 0.070 0.000 1.075 221 Q CA 2.225 58.069 55.803 0.069 0.000 0.988 221 Q CB 0.389 29.138 28.738 0.018 0.000 1.146 221 Q HN 0.493 nan 8.270 nan 0.000 0.383 222 G N 3.250 112.089 108.800 0.066 0.000 2.234 222 G HA2 -0.295 3.666 3.960 0.001 0.000 0.260 222 G HA3 -0.295 3.666 3.960 0.001 0.000 0.260 222 G C -0.208 174.732 174.900 0.067 0.000 0.987 222 G CA 0.411 45.544 45.100 0.054 0.000 0.625 222 G HN 0.571 nan 8.290 nan 0.000 0.532 223 K N 1.653 122.114 120.400 0.101 0.000 2.144 223 K HA 0.519 4.840 4.320 0.001 0.000 0.270 223 K C 1.069 177.717 176.600 0.080 0.000 1.005 223 K CA 0.138 56.487 56.287 0.103 0.000 0.932 223 K CB 0.918 33.513 32.500 0.159 0.000 1.021 223 K HN 0.351 nan 8.250 nan 0.000 0.462 224 T N -0.921 113.668 114.554 0.058 0.000 2.856 224 T HA 0.076 4.427 4.350 0.001 0.000 0.306 224 T C 1.519 176.246 174.700 0.044 0.000 1.062 224 T CA -0.433 61.694 62.100 0.047 0.000 1.083 224 T CB 0.346 69.242 68.868 0.045 0.000 0.984 224 T HN 0.465 nan 8.240 nan 0.000 0.542 225 L N 0.279 121.524 121.223 0.036 0.000 2.191 225 L HA -0.026 4.315 4.340 0.001 0.000 0.212 225 L C 3.136 180.085 176.870 0.132 0.000 1.103 225 L CA 1.253 56.110 54.840 0.029 0.000 0.769 225 L CB -0.643 41.355 42.059 -0.101 0.000 0.908 225 L HN 0.780 nan 8.230 nan 0.000 0.438 226 R N 0.871 121.469 120.500 0.164 0.000 2.073 226 R HA -0.195 4.146 4.340 0.001 0.000 0.234 226 R C 2.079 178.366 176.300 -0.023 0.000 1.134 226 R CA 1.705 57.831 56.100 0.043 0.000 0.952 226 R CB -0.077 30.223 30.300 0.000 0.000 0.850 226 R HN 0.394 nan 8.270 nan 0.000 0.433 227 E N 0.120 120.321 120.200 0.002 0.000 2.110 227 E HA -0.272 4.078 4.350 0.001 0.000 0.193 227 E C 2.074 178.652 176.600 -0.038 0.000 0.988 227 E CA 1.424 57.825 56.400 0.001 0.000 0.804 227 E CB -0.050 29.672 29.700 0.037 0.000 0.745 227 E HN 0.457 nan 8.360 nan 0.000 0.458 228 Q N 0.601 120.348 119.800 -0.088 0.000 2.050 228 Q HA -0.202 4.138 4.340 0.001 0.000 0.202 228 Q C 2.189 177.982 176.000 -0.345 0.000 0.980 228 Q CA 1.521 57.130 55.803 -0.323 0.000 0.840 228 Q CB -0.161 28.374 28.738 -0.338 0.000 0.898 228 Q HN 0.244 nan 8.270 nan 0.000 0.424 229 A N 0.797 123.490 122.820 -0.212 0.000 1.892 229 A HA -0.288 4.032 4.320 0.001 0.000 0.218 229 A C 1.981 179.566 177.584 0.002 0.000 1.188 229 A CA 1.908 53.841 52.037 -0.174 0.000 0.631 229 A CB -0.711 18.078 19.000 -0.352 0.000 0.822 229 A HN 0.604 nan 8.150 nan 0.000 0.447 230 Q N -0.780 118.995 119.800 -0.041 0.000 2.084 230 Q HA -0.102 4.239 4.340 0.001 0.000 0.202 230 Q C 2.401 178.409 176.000 0.014 0.000 0.978 230 Q CA 1.405 57.207 55.803 -0.001 0.000 0.844 230 Q CB -0.409 28.321 28.738 -0.013 0.000 0.898 230 Q HN 0.687 nan 8.270 nan 0.000 0.426 231 A N 1.232 124.046 122.820 -0.010 0.000 2.019 231 A HA -0.141 4.179 4.320 0.001 0.000 0.219 231 A C 1.773 179.385 177.584 0.047 0.000 1.164 231 A CA 1.054 53.119 52.037 0.047 0.000 0.644 231 A CB -0.202 18.866 19.000 0.113 0.000 0.805 231 A HN 0.184 nan 8.150 nan 0.000 0.449 232 R N -1.469 119.007 120.500 -0.039 0.000 2.334 232 R HA 0.254 4.595 4.340 0.001 0.000 0.220 232 R C 1.060 177.349 176.300 -0.019 0.000 0.917 232 R CA 0.493 56.578 56.100 -0.025 0.000 1.073 232 R CB 0.057 30.273 30.300 -0.141 0.000 1.056 232 R HN 0.641 nan 8.270 nan 0.000 0.506 233 G N 0.186 108.989 108.800 0.006 0.000 2.141 233 G HA2 -0.302 3.659 3.960 0.001 0.000 0.231 233 G HA3 -0.302 3.659 3.960 0.001 0.000 0.231 233 G C -0.193 174.657 174.900 -0.084 0.000 0.984 233 G CA -0.443 44.630 45.100 -0.044 0.000 0.660 233 G HN 0.280 nan 8.290 nan 0.000 0.525 234 Y N 1.087 121.341 120.300 -0.076 0.000 2.480 234 Y HA 0.370 4.920 4.550 0.001 0.000 0.338 234 Y C 1.419 177.270 175.900 -0.081 0.000 1.220 234 Y CA 0.380 58.430 58.100 -0.083 0.000 1.430 234 Y CB 0.568 38.962 38.460 -0.109 0.000 1.311 234 Y HN 0.252 nan 8.280 nan 0.000 0.575 235 Q N 3.269 123.111 119.800 0.071 0.000 2.337 235 Q HA 0.246 4.586 4.340 0.001 0.000 0.255 235 Q C -1.354 174.647 176.000 0.000 0.000 0.997 235 Q CA -0.692 55.121 55.803 0.018 0.000 0.925 235 Q CB 0.591 29.327 28.738 -0.003 0.000 1.212 235 Q HN 0.303 nan 8.270 nan 0.000 0.436 236 L N 3.819 125.016 121.223 -0.044 0.000 2.276 236 L HA 0.413 4.753 4.340 0.001 0.000 0.286 236 L C -0.009 176.788 176.870 -0.123 0.000 1.061 236 L CA -0.404 54.361 54.840 -0.126 0.000 0.807 236 L CB 1.112 43.077 42.059 -0.157 0.000 1.177 236 L HN 0.403 nan 8.230 nan 0.000 0.429 237 V N 0.275 120.082 119.914 -0.179 0.000 3.040 237 V HA 0.923 5.043 4.120 0.001 0.000 0.312 237 V C 0.156 176.082 176.094 -0.280 0.000 1.115 237 V CA -0.097 62.123 62.300 -0.132 0.000 0.998 237 V CB 1.999 33.815 31.823 -0.011 0.000 1.042 237 V HN 0.757 nan 8.190 nan 0.000 0.433 238 S N -0.774 114.857 115.700 -0.116 0.000 2.820 238 S HA 0.369 4.840 4.470 0.001 0.000 0.265 238 S C -0.214 174.514 174.600 0.213 0.000 1.043 238 S CA 0.324 58.447 58.200 -0.128 0.000 1.245 238 S CB -0.288 62.850 63.200 -0.104 0.000 1.187 238 S HN 1.328 nan 8.310 nan 0.000 0.673 239 D N -0.219 120.387 120.400 0.344 0.000 2.692 239 D HA 0.681 5.321 4.640 0.001 0.000 0.303 239 D C 0.948 177.350 176.300 0.171 0.000 1.278 239 D CA -0.211 53.954 54.000 0.275 0.000 0.852 239 D CB 0.836 41.707 40.800 0.117 0.000 1.375 239 D HN 0.019 nan 8.370 nan 0.000 0.453 240 A N 0.155 122.980 122.820 0.009 0.000 1.902 240 A HA 0.191 4.512 4.320 0.001 0.000 0.217 240 A C 2.130 179.709 177.584 -0.009 0.000 1.181 240 A CA 2.714 54.715 52.037 -0.058 0.000 0.623 240 A CB -1.314 17.632 19.000 -0.091 0.000 0.818 240 A HN 0.790 nan 8.150 nan 0.000 0.443 241 A N 0.419 123.245 122.820 0.009 0.000 1.877 241 A HA -0.108 4.213 4.320 0.001 0.000 0.216 241 A C 2.535 180.132 177.584 0.022 0.000 1.186 241 A CA 2.462 54.505 52.037 0.009 0.000 0.620 241 A CB -1.041 17.964 19.000 0.009 0.000 0.822 241 A HN 0.958 nan 8.150 nan 0.000 0.443 242 S N -0.195 115.531 115.700 0.043 0.000 2.368 242 S HA -0.152 4.318 4.470 0.001 0.000 0.225 242 S C 1.863 176.498 174.600 0.059 0.000 1.030 242 S CA 1.403 59.630 58.200 0.045 0.000 0.999 242 S CB -0.733 62.494 63.200 0.044 0.000 0.844 242 S HN 0.442 nan 8.310 nan 0.000 0.459 243 L N 2.836 124.122 121.223 0.105 0.000 2.012 243 L HA -0.060 4.281 4.340 0.001 0.000 0.210 243 L C 1.971 178.858 176.870 0.029 0.000 1.073 243 L CA 1.892 56.792 54.840 0.100 0.000 0.748 243 L CB -1.231 40.897 42.059 0.115 0.000 0.891 243 L HN 0.194 nan 8.230 nan 0.000 0.431 244 N N -0.719 117.984 118.700 0.006 0.000 2.223 244 N HA -0.125 4.616 4.740 0.001 0.000 0.185 244 N C 1.786 177.292 175.510 -0.007 0.000 1.016 244 N CA 1.421 54.464 53.050 -0.011 0.000 0.863 244 N CB -0.235 38.242 38.487 -0.017 0.000 0.983 244 N HN 0.364 nan 8.380 nan 0.000 0.429 245 S N 0.033 115.733 115.700 0.001 0.000 2.522 245 S HA 0.061 4.532 4.470 0.001 0.000 0.227 245 S C 0.732 175.329 174.600 -0.004 0.000 0.986 245 S CA -0.098 58.101 58.200 -0.002 0.000 0.929 245 S CB 0.305 63.506 63.200 0.002 0.000 0.769 245 S HN 0.005 nan 8.310 nan 0.000 0.529 246 V N 3.339 123.252 119.914 -0.002 0.000 2.529 246 V HA 0.056 4.177 4.120 0.001 0.000 0.292 246 V C 1.541 177.625 176.094 -0.016 0.000 1.028 246 V CA 0.751 63.046 62.300 -0.008 0.000 1.074 246 V CB 0.884 32.705 31.823 -0.005 0.000 0.958 246 V HN 0.549 nan 8.190 nan 0.000 0.481 247 T N 0.714 115.258 114.554 -0.017 0.000 2.990 247 T HA 0.238 4.589 4.350 0.001 0.000 0.250 247 T C 0.282 174.967 174.700 -0.025 0.000 1.041 247 T CA 0.173 62.261 62.100 -0.020 0.000 1.010 247 T CB 0.095 68.955 68.868 -0.014 0.000 1.003 247 T HN 0.828 nan 8.240 nan 0.000 0.499 248 E N 0.040 120.224 120.200 -0.028 0.000 2.412 248 E HA 0.683 5.033 4.350 0.001 0.000 0.279 248 E C -1.868 174.709 176.600 -0.038 0.000 0.984 248 E CA -1.615 54.765 56.400 -0.033 0.000 0.788 248 E CB 1.720 31.404 29.700 -0.026 0.000 1.277 248 E HN 0.184 nan 8.360 nan 0.000 0.455 249 A N 2.068 124.860 122.820 -0.046 0.000 2.459 249 A HA 0.749 5.070 4.320 0.001 0.000 0.296 249 A C -1.278 176.276 177.584 -0.049 0.000 1.039 249 A CA -0.456 51.552 52.037 -0.049 0.000 0.698 249 A CB 0.974 19.944 19.000 -0.050 0.000 1.261 249 A HN 0.855 nan 8.150 nan 0.000 0.405 250 N N 0.501 119.167 118.700 -0.056 0.000 3.378 250 N HA 0.220 4.960 4.740 0.001 0.000 0.294 250 N C 0.121 175.588 175.510 -0.073 0.000 1.544 250 N CA -0.640 52.382 53.050 -0.048 0.000 0.872 250 N CB 0.302 38.769 38.487 -0.034 0.000 1.670 250 N HN 0.177 nan 8.380 nan 0.000 0.551 251 Q N -0.865 118.900 119.800 -0.059 0.000 2.230 251 Q HA -0.091 4.250 4.340 0.001 0.000 0.202 251 Q C 1.256 177.193 176.000 -0.104 0.000 0.963 251 Q CA 1.393 57.147 55.803 -0.081 0.000 0.866 251 Q CB -0.204 28.507 28.738 -0.045 0.000 0.931 251 Q HN 0.742 nan 8.270 nan 0.000 0.452 252 Q N 1.344 121.097 119.800 -0.079 0.000 2.137 252 Q HA -0.041 4.300 4.340 0.001 0.000 0.198 252 Q C 0.014 175.950 176.000 -0.107 0.000 0.960 252 Q CA 1.324 57.081 55.803 -0.077 0.000 0.847 252 Q CB 0.408 29.118 28.738 -0.047 0.000 0.915 252 Q HN 0.036 nan 8.270 nan 0.000 0.448 253 K N 1.715 122.050 120.400 -0.108 0.000 2.954 253 K HA 0.349 4.670 4.320 0.001 0.000 0.171 253 K C -2.615 173.906 176.600 -0.132 0.000 1.079 253 K CA -1.764 54.457 56.287 -0.111 0.000 0.908 253 K CB 1.774 34.236 32.500 -0.063 0.000 1.142 253 K HN 0.194 nan 8.250 nan 0.000 0.613 254 P HA 0.070 nan 4.420 nan 0.000 0.274 254 P C -0.692 176.573 177.300 -0.058 0.000 1.231 254 P CA -0.693 62.286 63.100 -0.203 0.000 0.790 254 P CB 0.943 32.378 31.700 -0.441 0.000 0.951 255 L N 3.684 124.922 121.223 0.024 0.000 2.289 255 L HA 0.521 4.862 4.340 0.001 0.000 0.285 255 L C -0.996 175.935 176.870 0.100 0.000 1.049 255 L CA -0.610 54.263 54.840 0.055 0.000 0.804 255 L CB 0.720 42.786 42.059 0.013 0.000 1.195 255 L HN 0.176 nan 8.230 nan 0.000 0.428 256 L N 5.315 126.563 121.223 0.042 0.000 2.415 256 L HA 0.788 5.129 4.340 0.001 0.000 0.268 256 L C -0.278 176.436 176.870 -0.261 0.000 0.984 256 L CA -0.044 54.730 54.840 -0.109 0.000 0.853 256 L CB 1.345 43.257 42.059 -0.244 0.000 1.215 256 L HN 0.674 nan 8.230 nan 0.000 0.419 257 G N 5.705 114.319 108.800 -0.310 0.000 2.368 257 G HA2 0.602 4.563 3.960 0.001 0.000 0.320 257 G HA3 0.602 4.563 3.960 0.001 0.000 0.320 257 G C -1.201 173.113 174.900 -0.976 0.000 1.158 257 G CA -0.442 44.234 45.100 -0.707 0.000 0.912 257 G HN 0.534 nan 8.290 nan 0.000 0.456 258 L N 2.803 123.368 121.223 -1.098 0.000 2.388 258 L HA 0.356 4.697 4.340 0.001 0.000 0.267 258 L C -0.292 176.182 176.870 -0.660 0.000 0.995 258 L CA -0.612 53.800 54.840 -0.714 0.000 0.864 258 L CB 1.218 42.946 42.059 -0.552 0.000 1.216 258 L HN 0.558 nan 8.230 nan 0.000 0.430 259 F N 1.430 121.341 119.950 -0.066 0.000 2.695 259 F HA 0.505 5.033 4.527 0.001 0.000 0.303 259 F C 1.031 176.815 175.800 -0.027 0.000 1.091 259 F CA -0.303 57.670 58.000 -0.045 0.000 1.300 259 F CB 0.572 39.548 39.000 -0.040 0.000 1.071 259 F HN 0.430 nan 8.300 nan 0.000 0.578 260 A N -0.604 122.269 122.820 0.088 0.000 2.612 260 A HA 0.406 4.727 4.320 0.001 0.000 0.293 260 A C 0.033 177.640 177.584 0.039 0.000 1.075 260 A CA -0.459 51.619 52.037 0.068 0.000 0.680 260 A CB 0.395 19.445 19.000 0.084 0.000 1.279 260 A HN 0.002 nan 8.150 nan 0.000 0.411 261 D N 0.095 120.520 120.400 0.042 0.000 2.097 261 D HA 0.164 4.805 4.640 0.001 0.000 0.197 261 D C 1.205 177.545 176.300 0.067 0.000 0.984 261 D CA 2.721 56.748 54.000 0.046 0.000 0.826 261 D CB 0.092 40.917 40.800 0.042 0.000 0.973 261 D HN 0.737 nan 8.370 nan 0.000 0.460 262 G N -1.049 107.791 108.800 0.067 0.000 3.310 262 G HA2 0.197 4.157 3.960 0.001 0.000 0.176 262 G HA3 0.197 4.157 3.960 0.001 0.000 0.176 262 G C -0.260 174.687 174.900 0.077 0.000 1.307 262 G CA -0.515 44.634 45.100 0.081 0.000 0.935 262 G HN 0.064 nan 8.290 nan 0.000 0.628 263 N N 0.637 119.382 118.700 0.075 0.000 2.453 263 N HA 0.158 4.899 4.740 0.001 0.000 0.253 263 N C 0.346 175.893 175.510 0.062 0.000 1.252 263 N CA 0.252 53.342 53.050 0.068 0.000 0.917 263 N CB 0.675 39.200 38.487 0.064 0.000 1.117 263 N HN 0.278 nan 8.380 nan 0.000 0.442 264 M N 1.537 121.174 119.600 0.061 0.000 2.198 264 M HA 0.196 4.677 4.480 0.001 0.000 0.315 264 M C -1.862 174.460 176.300 0.036 0.000 1.134 264 M CA -1.215 54.119 55.300 0.057 0.000 1.171 264 M CB -0.020 32.614 32.600 0.057 0.000 1.413 264 M HN 0.235 nan 8.290 nan 0.000 0.467 265 P HA 0.074 nan 4.420 nan 0.000 0.268 265 P C -0.649 176.659 177.300 0.013 0.000 1.204 265 P CA -0.304 62.811 63.100 0.025 0.000 0.768 265 P CB 0.384 32.099 31.700 0.025 0.000 0.842 266 V N 4.438 124.364 119.914 0.020 0.000 2.963 266 V HA 0.028 4.148 4.120 0.001 0.000 0.306 266 V C 1.970 178.073 176.094 0.015 0.000 1.077 266 V CA 0.067 62.372 62.300 0.010 0.000 1.124 266 V CB 0.568 32.406 31.823 0.026 0.000 0.987 266 V HN 0.554 nan 8.190 nan 0.000 0.487 267 R N 3.235 123.710 120.500 -0.042 0.000 2.066 267 R HA -0.009 4.332 4.340 0.001 0.000 0.232 267 R C -0.334 176.089 176.300 0.205 0.000 1.131 267 R CA 1.133 57.205 56.100 -0.047 0.000 0.955 267 R CB 0.136 30.228 30.300 -0.348 0.000 0.851 267 R HN 0.662 nan 8.270 nan 0.000 0.432 268 W N 0.284 121.583 121.300 -0.001 0.000 2.844 268 W HA 0.461 5.121 4.660 0.000 0.000 0.340 268 W C -0.856 175.653 176.519 -0.017 0.000 1.093 268 W CA -0.974 56.367 57.345 -0.006 0.000 1.212 268 W CB 0.744 30.195 29.460 -0.017 0.000 1.422 268 W HN -0.091 nan 8.180 nan 0.000 0.515 269 L N 1.858 123.205 121.223 0.207 0.000 2.330 269 L HA 1.029 5.370 4.340 0.001 0.000 0.271 269 L C 0.603 177.503 176.870 0.051 0.000 1.013 269 L CA -0.742 54.156 54.840 0.096 0.000 0.816 269 L CB 1.717 43.811 42.059 0.058 0.000 1.287 269 L HN 0.530 nan 8.230 nan 0.000 0.435 270 G N 0.860 109.677 108.800 0.027 0.000 2.506 270 G HA2 0.575 4.535 3.960 0.001 0.000 0.292 270 G HA3 0.575 4.535 3.960 0.001 0.000 0.292 270 G C -3.195 171.703 174.900 -0.003 0.000 1.425 270 G CA -0.696 44.406 45.100 0.002 0.000 0.788 270 G HN 0.286 nan 8.290 nan 0.000 0.490 271 P HA 0.298 nan 4.420 nan 0.000 0.274 271 P C -0.284 177.000 177.300 -0.027 0.000 1.237 271 P CA -0.464 62.629 63.100 -0.011 0.000 0.793 271 P CB 0.873 32.570 31.700 -0.004 0.000 0.977 272 K N 0.981 121.358 120.400 -0.039 0.000 2.319 272 K HA 0.396 4.717 4.320 0.001 0.000 0.265 272 K C 0.031 176.595 176.600 -0.060 0.000 1.000 272 K CA -0.484 55.758 56.287 -0.074 0.000 0.943 272 K CB 0.183 32.639 32.500 -0.073 0.000 0.950 272 K HN 0.550 nan 8.250 nan 0.000 0.485 273 A N 2.209 124.966 122.820 -0.105 0.000 2.425 273 A HA 0.271 4.591 4.320 0.001 0.000 0.242 273 A C -0.072 177.506 177.584 -0.010 0.000 1.077 273 A CA 0.175 52.188 52.037 -0.038 0.000 0.781 273 A CB 0.133 19.112 19.000 -0.036 0.000 1.020 273 A HN 0.852 nan 8.150 nan 0.000 0.494 274 T N -1.357 113.222 114.554 0.041 0.000 2.865 274 T HA 0.489 4.840 4.350 0.001 0.000 0.294 274 T C -0.509 174.262 174.700 0.118 0.000 1.119 274 T CA -0.543 61.601 62.100 0.072 0.000 1.007 274 T CB 0.641 69.549 68.868 0.066 0.000 1.225 274 T HN 0.685 nan 8.240 nan 0.000 0.515 275 Y N 1.945 122.259 120.300 0.025 0.000 2.650 275 Y HA 0.099 4.650 4.550 0.002 0.000 0.331 275 Y C 1.327 177.288 175.900 0.100 0.000 1.165 275 Y CA 0.893 59.004 58.100 0.019 0.000 1.473 275 Y CB -0.622 37.794 38.460 -0.073 0.000 1.224 275 Y HN 0.978 nan 8.280 nan 0.000 0.533 276 H N 2.396 121.087 119.070 -0.633 0.000 2.776 276 H HA -0.229 4.328 4.556 0.001 0.000 0.300 276 H C 1.466 176.691 175.328 -0.172 0.000 1.161 276 H CA -0.033 55.742 56.048 -0.455 0.000 1.147 276 H CB -1.057 28.360 29.762 -0.576 0.000 1.366 276 H HN 1.031 nan 8.280 nan 0.000 0.397 277 G N 1.178 109.989 108.800 0.017 0.000 2.448 277 G HA2 -0.311 3.649 3.960 0.001 0.000 0.219 277 G HA3 -0.311 3.649 3.960 0.001 0.000 0.219 277 G C 1.634 176.541 174.900 0.012 0.000 1.127 277 G CA 0.868 45.985 45.100 0.029 0.000 0.766 277 G HN 0.681 nan 8.290 nan 0.000 0.552 278 N N 0.769 119.464 118.700 -0.009 0.000 2.459 278 N HA -0.015 4.726 4.740 0.001 0.000 0.181 278 N C 1.901 177.390 175.510 -0.035 0.000 1.046 278 N CA 0.795 53.834 53.050 -0.018 0.000 0.904 278 N CB -0.172 38.298 38.487 -0.028 0.000 0.964 278 N HN 0.444 nan 8.380 nan 0.000 0.444 279 I N 0.198 120.735 120.570 -0.055 0.000 2.810 279 I HA -0.007 4.164 4.170 0.001 0.000 0.262 279 I C 0.801 176.911 176.117 -0.011 0.000 1.131 279 I CA 0.610 61.876 61.300 -0.057 0.000 1.453 279 I CB 0.057 37.983 38.000 -0.124 0.000 1.161 279 I HN -0.134 nan 8.210 nan 0.000 0.444 280 D N 0.544 120.952 120.400 0.013 0.000 2.367 280 D HA 0.109 4.749 4.640 0.001 0.000 0.207 280 D C 0.401 176.718 176.300 0.029 0.000 1.034 280 D CA 0.658 54.679 54.000 0.035 0.000 0.861 280 D CB 0.498 41.338 40.800 0.067 0.000 0.943 280 D HN 0.089 nan 8.370 nan 0.000 0.515 281 K N 0.964 121.377 120.400 0.022 0.000 2.385 281 K HA 0.458 4.778 4.320 0.001 0.000 0.248 281 K C -2.545 174.064 176.600 0.015 0.000 0.955 281 K CA -1.816 54.483 56.287 0.021 0.000 0.816 281 K CB 1.687 34.201 32.500 0.024 0.000 1.250 281 K HN -0.165 nan 8.250 nan 0.000 0.434 282 P HA 0.135 nan 4.420 nan 0.000 0.272 282 P C -0.684 176.626 177.300 0.017 0.000 1.240 282 P CA -0.462 62.645 63.100 0.012 0.000 0.791 282 P CB 0.304 32.009 31.700 0.010 0.000 0.978 283 A N 1.241 124.072 122.820 0.018 0.000 2.462 283 A HA 0.291 4.611 4.320 0.001 0.000 0.243 283 A C 0.059 177.665 177.584 0.035 0.000 1.076 283 A CA -0.194 51.861 52.037 0.030 0.000 0.773 283 A CB -0.251 18.766 19.000 0.028 0.000 1.010 283 A HN 0.355 nan 8.150 nan 0.000 0.493 284 V N 2.422 122.368 119.914 0.053 0.000 2.481 284 V HA 0.419 4.540 4.120 0.001 0.000 0.286 284 V C 0.410 176.557 176.094 0.089 0.000 1.042 284 V CA -0.182 62.148 62.300 0.050 0.000 0.928 284 V CB 1.700 33.546 31.823 0.037 0.000 0.986 284 V HN 0.932 nan 8.190 nan 0.000 0.462 285 T N 3.961 118.547 114.554 0.053 0.000 2.772 285 T HA 0.286 4.637 4.350 0.001 0.000 0.288 285 T C -0.020 174.672 174.700 -0.013 0.000 0.994 285 T CA -0.307 61.833 62.100 0.066 0.000 0.951 285 T CB 0.578 69.451 68.868 0.008 0.000 0.933 285 T HN 0.763 nan 8.240 nan 0.000 0.447 286 c N 3.775 122.342 118.600 -0.054 0.000 2.703 286 c HA 0.535 5.105 4.570 0.001 0.000 0.411 286 c C 1.470 175.376 174.090 -0.306 0.000 1.290 286 c CA -0.656 55.540 56.329 -0.221 0.000 2.054 286 c CB -0.651 41.610 42.510 -0.415 0.000 2.732 286 c HN 0.985 nan 8.230 nan 0.000 0.650 287 T N -0.105 114.317 114.554 -0.221 0.000 2.916 287 T HA 0.643 4.994 4.350 0.001 0.000 0.292 287 T C -3.136 171.498 174.700 -0.110 0.000 1.055 287 T CA -1.851 60.144 62.100 -0.175 0.000 1.009 287 T CB 1.696 70.521 68.868 -0.072 0.000 1.118 287 T HN 0.400 nan 8.240 nan 0.000 0.497 288 P HA 0.243 nan 4.420 nan 0.000 0.276 288 P C -0.586 176.777 177.300 0.105 0.000 1.230 288 P CA -0.413 62.747 63.100 0.100 0.000 0.776 288 P CB 0.275 32.021 31.700 0.076 0.000 0.888 289 N N 4.282 123.073 118.700 0.152 0.000 2.442 289 N HA 0.082 4.822 4.740 0.001 0.000 0.265 289 N C -1.607 173.944 175.510 0.068 0.000 1.138 289 N CA -1.997 51.112 53.050 0.098 0.000 0.956 289 N CB 0.043 38.590 38.487 0.100 0.000 1.067 289 N HN 0.158 nan 8.380 nan 0.000 0.474 290 P HA -0.111 nan 4.420 nan 0.000 0.221 290 P C 0.732 178.051 177.300 0.033 0.000 1.145 290 P CA 1.019 64.140 63.100 0.035 0.000 0.795 290 P CB 0.359 32.074 31.700 0.026 0.000 0.775 291 Q N -1.142 118.679 119.800 0.035 0.000 2.435 291 Q HA 0.028 4.369 4.340 0.001 0.000 0.207 291 Q C 0.675 176.692 176.000 0.028 0.000 0.956 291 Q CA 0.667 56.488 55.803 0.030 0.000 0.917 291 Q CB -0.121 28.636 28.738 0.031 0.000 0.997 291 Q HN 0.322 nan 8.270 nan 0.000 0.497 292 R N 2.725 123.245 120.500 0.033 0.000 2.491 292 R HA 0.194 4.534 4.340 0.001 0.000 0.283 292 R C 0.553 176.865 176.300 0.019 0.000 1.072 292 R CA 0.195 56.310 56.100 0.025 0.000 1.048 292 R CB 0.208 30.532 30.300 0.039 0.000 0.983 292 R HN 0.395 nan 8.270 nan 0.000 0.450 293 N N -0.099 118.603 118.700 0.004 0.000 3.185 293 N HA 0.059 4.800 4.740 0.001 0.000 0.238 293 N C -0.990 174.511 175.510 -0.014 0.000 1.451 293 N CA -0.718 52.334 53.050 0.002 0.000 0.888 293 N CB 0.803 39.294 38.487 0.007 0.000 1.413 293 N HN 0.074 nan 8.380 nan 0.000 0.511 294 D N 0.129 120.521 120.400 -0.014 0.000 2.378 294 D HA -0.038 4.602 4.640 0.001 0.000 0.227 294 D C 1.491 177.773 176.300 -0.031 0.000 1.012 294 D CA 0.911 54.895 54.000 -0.026 0.000 0.905 294 D CB -0.112 40.677 40.800 -0.018 0.000 0.895 294 D HN 0.567 nan 8.370 nan 0.000 0.532 295 S N -1.082 114.606 115.700 -0.021 0.000 2.548 295 S HA 0.072 4.543 4.470 0.001 0.000 0.215 295 S C 0.620 175.203 174.600 -0.028 0.000 0.976 295 S CA -0.349 57.842 58.200 -0.015 0.000 0.908 295 S CB 0.370 63.574 63.200 0.006 0.000 0.781 295 S HN -0.101 nan 8.310 nan 0.000 0.519 296 V N 4.500 124.382 119.914 -0.054 0.000 2.378 296 V HA 0.480 4.600 4.120 0.001 0.000 0.288 296 V C -2.427 173.550 176.094 -0.194 0.000 1.016 296 V CA -2.226 60.017 62.300 -0.095 0.000 0.840 296 V CB 1.377 33.178 31.823 -0.035 0.000 0.994 296 V HN 0.253 nan 8.190 nan 0.000 0.431 297 P HA 0.167 nan 4.420 nan 0.000 0.271 297 P C 0.143 177.274 177.300 -0.281 0.000 1.218 297 P CA 0.125 63.003 63.100 -0.371 0.000 0.780 297 P CB 0.687 32.019 31.700 -0.613 0.000 0.901 298 T N -0.189 114.253 114.554 -0.187 0.000 2.816 298 T HA 0.116 4.467 4.350 0.001 0.000 0.282 298 T C 1.335 175.948 174.700 -0.144 0.000 0.993 298 T CA -0.694 61.322 62.100 -0.140 0.000 0.994 298 T CB 0.317 69.123 68.868 -0.102 0.000 1.025 298 T HN 0.167 nan 8.240 nan 0.000 0.529 299 L N 1.422 122.576 121.223 -0.114 0.000 2.013 299 L HA 0.001 4.342 4.340 0.001 0.000 0.212 299 L C 2.808 179.615 176.870 -0.105 0.000 1.073 299 L CA 2.536 57.314 54.840 -0.103 0.000 0.753 299 L CB -1.416 40.586 42.059 -0.095 0.000 0.890 299 L HN 0.944 nan 8.230 nan 0.000 0.432 300 A N -1.462 121.297 122.820 -0.102 0.000 1.902 300 A HA -0.255 4.065 4.320 0.001 0.000 0.217 300 A C 2.190 179.716 177.584 -0.096 0.000 1.181 300 A CA 1.807 53.789 52.037 -0.093 0.000 0.623 300 A CB -0.545 18.407 19.000 -0.079 0.000 0.818 300 A HN 0.656 nan 8.150 nan 0.000 0.443 301 Q N -0.991 118.744 119.800 -0.109 0.000 2.119 301 Q HA -0.075 4.266 4.340 0.001 0.000 0.201 301 Q C 2.199 178.119 176.000 -0.133 0.000 0.972 301 Q CA 1.582 57.314 55.803 -0.117 0.000 0.847 301 Q CB -0.255 28.403 28.738 -0.134 0.000 0.903 301 Q HN 0.706 nan 8.270 nan 0.000 0.433 302 M N -0.320 119.189 119.600 -0.151 0.000 2.117 302 M HA -0.146 4.335 4.480 0.001 0.000 0.262 302 M C 2.116 178.351 176.300 -0.109 0.000 1.065 302 M CA 1.313 56.534 55.300 -0.132 0.000 1.114 302 M CB -0.329 32.202 32.600 -0.115 0.000 1.361 302 M HN 0.177 nan 8.290 nan 0.000 0.408 303 T N 0.083 114.571 114.554 -0.109 0.000 2.708 303 T HA -0.161 4.189 4.350 0.001 0.000 0.266 303 T C 1.397 176.014 174.700 -0.139 0.000 1.037 303 T CA 1.553 63.583 62.100 -0.117 0.000 1.146 303 T CB -0.354 68.454 68.868 -0.100 0.000 0.865 303 T HN 0.300 nan 8.240 nan 0.000 0.435 304 D N 0.478 120.807 120.400 -0.119 0.000 2.117 304 D HA -0.056 4.584 4.640 0.001 0.000 0.197 304 D C 2.209 178.423 176.300 -0.143 0.000 0.987 304 D CA 1.021 54.950 54.000 -0.119 0.000 0.829 304 D CB -0.159 40.592 40.800 -0.081 0.000 0.961 304 D HN 0.162 nan 8.370 nan 0.000 0.460 305 K N 0.680 121.004 120.400 -0.126 0.000 2.057 305 K HA 0.021 4.341 4.320 0.001 0.000 0.206 305 K C 1.793 178.297 176.600 -0.159 0.000 1.050 305 K CA 1.401 57.617 56.287 -0.119 0.000 0.935 305 K CB -0.546 31.901 32.500 -0.088 0.000 0.715 305 K HN 0.021 nan 8.250 nan 0.000 0.439 306 A N 0.795 123.510 122.820 -0.175 0.000 1.883 306 A HA -0.134 4.187 4.320 0.001 0.000 0.217 306 A C 2.267 179.610 177.584 -0.401 0.000 1.186 306 A CA 1.841 53.737 52.037 -0.234 0.000 0.624 306 A CB -0.753 18.127 19.000 -0.201 0.000 0.822 306 A HN 0.348 nan 8.150 nan 0.000 0.444 307 I N -0.402 119.905 120.570 -0.438 0.000 2.163 307 I HA -0.300 3.871 4.170 0.001 0.000 0.243 307 I C 2.530 178.307 176.117 -0.567 0.000 1.085 307 I CA 1.807 62.698 61.300 -0.682 0.000 1.347 307 I CB -0.504 37.117 38.000 -0.633 0.000 1.044 307 I HN 0.449 nan 8.210 nan 0.000 0.408 308 E N 0.652 120.655 120.200 -0.329 0.000 2.085 308 E HA -0.219 4.131 4.350 0.001 0.000 0.194 308 E C 2.302 178.786 176.600 -0.192 0.000 0.994 308 E CA 1.248 57.529 56.400 -0.199 0.000 0.801 308 E CB -0.119 29.508 29.700 -0.122 0.000 0.743 308 E HN 0.491 nan 8.360 nan 0.000 0.453 309 L N 0.285 121.377 121.223 -0.218 0.000 2.131 309 L HA -0.115 4.226 4.340 0.001 0.000 0.206 309 L C 2.342 179.084 176.870 -0.213 0.000 1.087 309 L CA 0.657 55.394 54.840 -0.171 0.000 0.767 309 L CB -0.196 41.778 42.059 -0.141 0.000 0.917 309 L HN 0.134 nan 8.230 nan 0.000 0.441 310 L N -0.554 120.432 121.223 -0.394 0.000 2.240 310 L HA -0.083 4.257 4.340 0.001 0.000 0.211 310 L C 2.668 179.342 176.870 -0.327 0.000 1.106 310 L CA 1.009 55.568 54.840 -0.467 0.000 0.793 310 L CB -0.453 41.043 42.059 -0.938 0.000 0.927 310 L HN 0.321 nan 8.230 nan 0.000 0.446 311 S N -0.627 114.863 115.700 -0.349 0.000 2.547 311 S HA -0.113 4.358 4.470 0.001 0.000 0.235 311 S C 1.688 176.364 174.600 0.126 0.000 0.980 311 S CA 0.502 58.750 58.200 0.080 0.000 0.941 311 S CB -0.246 63.036 63.200 0.137 0.000 0.763 311 S HN 0.362 nan 8.310 nan 0.000 0.532 312 K N 1.647 122.066 120.400 0.032 0.000 2.365 312 K HA 0.114 4.435 4.320 0.001 0.000 0.199 312 K C 0.762 177.401 176.600 0.066 0.000 1.045 312 K CA 0.250 56.564 56.287 0.044 0.000 0.962 312 K CB -0.130 32.373 32.500 0.006 0.000 0.759 312 K HN 0.346 nan 8.250 nan 0.000 0.469 313 N N 1.871 120.624 118.700 0.089 0.000 2.420 313 N HA -0.057 4.683 4.740 0.001 0.000 0.262 313 N C 0.305 175.886 175.510 0.119 0.000 1.144 313 N CA 0.337 53.446 53.050 0.098 0.000 0.952 313 N CB 0.880 39.436 38.487 0.114 0.000 1.081 313 N HN 0.049 nan 8.380 nan 0.000 0.480 314 E N 3.484 123.735 120.200 0.084 0.000 2.204 314 E HA -0.131 4.219 4.350 0.001 0.000 0.194 314 E C 0.930 177.574 176.600 0.073 0.000 0.989 314 E CA 0.986 57.431 56.400 0.076 0.000 0.824 314 E CB 0.265 29.996 29.700 0.053 0.000 0.756 314 E HN 0.651 nan 8.360 nan 0.000 0.477 315 K N -0.079 120.364 120.400 0.071 0.000 2.167 315 K HA 0.045 4.365 4.320 0.001 0.000 0.203 315 K C 1.077 177.718 176.600 0.068 0.000 1.052 315 K CA 0.904 57.226 56.287 0.059 0.000 0.956 315 K CB 0.348 32.879 32.500 0.053 0.000 0.735 315 K HN 0.147 nan 8.250 nan 0.000 0.451 316 G N 0.518 109.383 108.800 0.109 0.000 2.359 316 G HA2 0.144 4.104 3.960 0.001 0.000 0.303 316 G HA3 0.144 4.104 3.960 0.001 0.000 0.303 316 G C -1.630 173.397 174.900 0.212 0.000 1.293 316 G CA -0.740 44.425 45.100 0.109 0.000 0.964 316 G HN 0.158 nan 8.290 nan 0.000 0.531 317 F N -1.793 118.209 119.950 0.086 0.000 2.645 317 F HA 0.863 5.391 4.527 0.001 0.000 0.310 317 F C -1.371 174.507 175.800 0.128 0.000 1.102 317 F CA -2.075 55.977 58.000 0.086 0.000 0.952 317 F CB 1.714 40.731 39.000 0.028 0.000 1.326 317 F HN 0.762 nan 8.300 nan 0.000 0.456 318 F N 4.205 124.303 119.950 0.247 0.000 2.444 318 F HA 0.790 5.318 4.527 0.001 0.000 0.342 318 F C -1.885 174.086 175.800 0.285 0.000 1.121 318 F CA -1.164 56.937 58.000 0.169 0.000 0.997 318 F CB 1.650 40.703 39.000 0.089 0.000 1.130 318 F HN 0.710 nan 8.300 nan 0.000 0.454 319 L N 6.254 127.111 121.223 -0.609 0.000 2.409 319 L HA 0.477 4.817 4.340 0.001 0.000 0.272 319 L C -1.405 175.042 176.870 -0.704 0.000 0.980 319 L CA -0.294 54.285 54.840 -0.434 0.000 0.826 319 L CB 1.918 43.944 42.059 -0.055 0.000 1.268 319 L HN 0.759 nan 8.230 nan 0.000 0.407 320 Q N 3.397 122.932 119.800 -0.442 0.000 2.282 320 Q HA 0.760 5.101 4.340 0.001 0.000 0.260 320 Q C -1.847 174.101 176.000 -0.087 0.000 0.964 320 Q CA -0.759 54.923 55.803 -0.201 0.000 0.880 320 Q CB 2.025 30.808 28.738 0.077 0.000 1.286 320 Q HN 0.635 nan 8.270 nan 0.000 0.445 321 V N 3.762 123.626 119.914 -0.084 0.000 2.483 321 V HA 0.353 4.474 4.120 0.001 0.000 0.297 321 V C -0.818 175.245 176.094 -0.052 0.000 1.027 321 V CA -0.683 61.579 62.300 -0.064 0.000 0.855 321 V CB 1.696 33.467 31.823 -0.087 0.000 0.995 321 V HN 0.804 nan 8.190 nan 0.000 0.424 322 E N 3.231 123.418 120.200 -0.022 0.000 2.145 322 E HA 0.574 4.925 4.350 0.001 0.000 0.270 322 E C 0.002 176.586 176.600 -0.027 0.000 0.906 322 E CA -0.590 55.802 56.400 -0.015 0.000 0.761 322 E CB 1.883 31.603 29.700 0.033 0.000 1.116 322 E HN 0.837 nan 8.360 nan 0.000 0.408 323 G N 3.148 111.919 108.800 -0.048 0.000 2.391 323 G HA2 0.466 4.427 3.960 0.001 0.000 0.305 323 G HA3 0.466 4.427 3.960 0.001 0.000 0.305 323 G C -0.010 174.878 174.900 -0.020 0.000 1.072 323 G CA -0.157 44.911 45.100 -0.052 0.000 1.016 323 G HN 0.578 nan 8.290 nan 0.000 0.418 324 A N 2.620 125.441 122.820 0.001 0.000 2.406 324 A HA 0.629 4.950 4.320 0.001 0.000 0.243 324 A C 0.737 178.353 177.584 0.054 0.000 1.082 324 A CA -0.077 51.980 52.037 0.034 0.000 0.786 324 A CB 0.847 19.872 19.000 0.041 0.000 1.029 324 A HN 0.845 nan 8.150 nan 0.000 0.495 325 S N 0.699 116.462 115.700 0.104 0.000 2.596 325 S HA 0.555 5.025 4.470 0.001 0.000 0.318 325 S C -0.217 174.475 174.600 0.153 0.000 1.097 325 S CA -0.573 57.725 58.200 0.164 0.000 1.080 325 S CB -0.250 63.145 63.200 0.324 0.000 0.991 325 S HN 0.466 nan 8.310 nan 0.000 0.471 333 A N 1.502 124.057 122.820 -0.441 0.000 2.466 333 A HA -0.151 4.169 4.320 0.001 0.000 0.295 333 A C 0.108 177.306 177.584 -0.644 0.000 1.465 333 A CA 1.227 52.710 52.037 -0.923 0.000 0.744 333 A CB -1.749 16.774 19.000 -0.796 0.000 1.098 333 A HN 1.631 nan 8.150 nan 0.000 0.402 334 N N 0.008 118.471 118.700 -0.395 0.000 2.696 334 N HA 0.394 5.134 4.740 0.001 0.000 0.246 334 N C -1.905 173.562 175.510 -0.072 0.000 1.057 334 N CA -1.733 51.209 53.050 -0.180 0.000 0.867 334 N CB 1.269 39.694 38.487 -0.104 0.000 1.141 334 N HN 0.072 nan 8.380 nan 0.000 0.517 335 P HA -0.081 nan 4.420 nan 0.000 0.216 335 P C 1.276 178.595 177.300 0.031 0.000 1.153 335 P CA 1.079 64.237 63.100 0.095 0.000 0.858 335 P CB 0.409 32.179 31.700 0.117 0.000 0.789 336 c N -1.264 117.343 118.600 0.010 0.000 2.440 336 c HA -0.000 4.570 4.570 0.001 0.000 0.278 336 c C 2.941 177.113 174.090 0.136 0.000 1.295 336 c CA 1.407 57.774 56.329 0.063 0.000 1.738 336 c CB -1.962 40.578 42.510 0.049 0.000 1.987 336 c HN 0.307 nan 8.230 nan 0.000 0.492 337 G N -0.318 108.523 108.800 0.069 0.000 2.421 337 G HA2 -0.234 3.727 3.960 0.001 0.000 0.216 337 G HA3 -0.234 3.727 3.960 0.001 0.000 0.216 337 G C 1.565 176.473 174.900 0.014 0.000 1.171 337 G CA 0.648 45.775 45.100 0.046 0.000 0.775 337 G HN 0.667 nan 8.290 nan 0.000 0.543 338 Q N -0.300 119.513 119.800 0.022 0.000 2.050 338 Q HA 0.011 4.352 4.340 0.001 0.000 0.202 338 Q C 2.642 178.653 176.000 0.018 0.000 0.980 338 Q CA 1.033 56.862 55.803 0.043 0.000 0.840 338 Q CB -0.181 28.593 28.738 0.059 0.000 0.898 338 Q HN 0.522 nan 8.270 nan 0.000 0.424 339 I N 0.226 120.807 120.570 0.018 0.000 2.252 339 I HA -0.190 3.981 4.170 0.001 0.000 0.245 339 I C 2.322 178.299 176.117 -0.233 0.000 1.102 339 I CA 1.122 62.422 61.300 -0.000 0.000 1.385 339 I CB -0.552 37.493 38.000 0.074 0.000 1.064 339 I HN 0.287 nan 8.210 nan 0.000 0.414 340 G N 0.233 108.797 108.800 -0.393 0.000 2.450 340 G HA2 -0.236 3.725 3.960 0.001 0.000 0.220 340 G HA3 -0.236 3.725 3.960 0.001 0.000 0.220 340 G C 1.509 176.089 174.900 -0.534 0.000 1.130 340 G CA 0.642 45.174 45.100 -0.947 0.000 0.760 340 G HN 0.410 nan 8.290 nan 0.000 0.557 341 E N -0.226 119.814 120.200 -0.267 0.000 2.106 341 E HA -0.061 4.290 4.350 0.001 0.000 0.192 341 E C 2.730 179.214 176.600 -0.194 0.000 0.984 341 E CA 1.329 57.623 56.400 -0.175 0.000 0.806 341 E CB -0.072 29.592 29.700 -0.060 0.000 0.750 341 E HN 0.335 nan 8.360 nan 0.000 0.458 342 T N 0.450 114.888 114.554 -0.193 0.000 2.821 342 T HA -0.106 4.245 4.350 0.001 0.000 0.267 342 T C 2.060 176.539 174.700 -0.369 0.000 1.046 342 T CA 0.868 62.819 62.100 -0.248 0.000 1.139 342 T CB -0.134 68.631 68.868 -0.172 0.000 0.871 342 T HN -0.020 nan 8.240 nan 0.000 0.454 343 V N 2.021 121.732 119.914 -0.338 0.000 2.343 343 V HA -0.187 3.933 4.120 0.001 0.000 0.247 343 V C 2.391 178.321 176.094 -0.273 0.000 1.051 343 V CA 1.734 63.856 62.300 -0.297 0.000 1.036 343 V CB -0.606 30.997 31.823 -0.365 0.000 0.654 343 V HN 0.383 nan 8.190 nan 0.000 0.451 344 D N -0.224 120.005 120.400 -0.285 0.000 2.104 344 D HA -0.166 4.474 4.640 0.001 0.000 0.194 344 D C 1.932 178.117 176.300 -0.191 0.000 0.994 344 D CA 1.272 55.146 54.000 -0.211 0.000 0.830 344 D CB -0.290 40.397 40.800 -0.188 0.000 0.959 344 D HN 0.355 nan 8.370 nan 0.000 0.452 345 L N 0.711 121.803 121.223 -0.218 0.000 2.056 345 L HA -0.138 4.203 4.340 0.001 0.000 0.207 345 L C 1.719 178.446 176.870 -0.237 0.000 1.078 345 L CA 1.785 56.501 54.840 -0.207 0.000 0.749 345 L CB -0.525 41.407 42.059 -0.212 0.000 0.901 345 L HN -0.093 nan 8.230 nan 0.000 0.433 346 D N -0.749 119.454 120.400 -0.329 0.000 2.123 346 D HA -0.248 4.392 4.640 0.001 0.000 0.196 346 D C 1.956 178.148 176.300 -0.180 0.000 0.992 346 D CA 1.665 55.470 54.000 -0.326 0.000 0.833 346 D CB 0.008 40.526 40.800 -0.471 0.000 0.954 346 D HN 0.535 nan 8.370 nan 0.000 0.455 347 E N -0.205 119.909 120.200 -0.143 0.000 2.077 347 E HA -0.166 4.185 4.350 0.001 0.000 0.193 347 E C 2.175 178.720 176.600 -0.092 0.000 0.989 347 E CA 0.972 57.317 56.400 -0.092 0.000 0.800 347 E CB -0.193 29.460 29.700 -0.078 0.000 0.746 347 E HN 0.402 nan 8.360 nan 0.000 0.452 348 A N 0.917 123.671 122.820 -0.109 0.000 1.930 348 A HA -0.127 4.193 4.320 0.001 0.000 0.217 348 A C 2.487 180.017 177.584 -0.090 0.000 1.175 348 A CA 1.025 53.003 52.037 -0.097 0.000 0.627 348 A CB -0.549 18.388 19.000 -0.105 0.000 0.815 348 A HN 0.111 nan 8.150 nan 0.000 0.443 349 V N 0.051 119.899 119.914 -0.111 0.000 2.343 349 V HA -0.327 3.794 4.120 0.001 0.000 0.247 349 V C 2.619 178.665 176.094 -0.080 0.000 1.051 349 V CA 2.213 64.452 62.300 -0.102 0.000 1.036 349 V CB -0.950 30.791 31.823 -0.137 0.000 0.654 349 V HN 0.634 nan 8.190 nan 0.000 0.451 350 Q N -0.477 119.275 119.800 -0.081 0.000 2.096 350 Q HA -0.215 4.125 4.340 0.001 0.000 0.204 350 Q C 2.565 178.547 176.000 -0.031 0.000 0.982 350 Q CA 1.402 57.170 55.803 -0.057 0.000 0.850 350 Q CB -0.238 28.473 28.738 -0.045 0.000 0.901 350 Q HN 0.494 nan 8.270 nan 0.000 0.422 351 R N 0.204 120.688 120.500 -0.028 0.000 2.081 351 R HA -0.063 4.278 4.340 0.001 0.000 0.235 351 R C 2.111 178.436 176.300 0.040 0.000 1.131 351 R CA 1.310 57.409 56.100 -0.002 0.000 0.960 351 R CB -0.949 29.334 30.300 -0.028 0.000 0.856 351 R HN 0.282 nan 8.270 nan 0.000 0.436 352 A N 1.156 123.990 122.820 0.022 0.000 1.898 352 A HA -0.069 4.252 4.320 0.001 0.000 0.216 352 A C 2.400 180.056 177.584 0.120 0.000 1.181 352 A CA 1.024 53.111 52.037 0.083 0.000 0.620 352 A CB -0.511 18.509 19.000 0.033 0.000 0.819 352 A HN 0.182 nan 8.150 nan 0.000 0.442 353 L N -0.884 120.346 121.223 0.011 0.000 2.093 353 L HA -0.176 4.165 4.340 0.001 0.000 0.208 353 L C 2.553 179.388 176.870 -0.059 0.000 1.085 353 L CA 1.440 56.229 54.840 -0.086 0.000 0.755 353 L CB -0.585 41.359 42.059 -0.192 0.000 0.904 353 L HN 0.458 nan 8.230 nan 0.000 0.435 354 E N -0.164 120.037 120.200 0.002 0.000 2.058 354 E HA -0.275 4.075 4.350 0.001 0.000 0.194 354 E C 1.966 178.613 176.600 0.079 0.000 0.997 354 E CA 1.678 58.092 56.400 0.024 0.000 0.801 354 E CB -0.218 29.506 29.700 0.039 0.000 0.746 354 E HN 0.367 nan 8.360 nan 0.000 0.450 355 F N 1.330 121.285 119.950 0.009 0.000 2.102 355 F HA -0.166 4.362 4.527 0.001 0.000 0.298 355 F C 2.174 178.015 175.800 0.068 0.000 1.105 355 F CA 1.550 59.577 58.000 0.046 0.000 1.239 355 F CB -0.420 38.623 39.000 0.072 0.000 0.991 355 F HN -0.039 nan 8.300 nan 0.000 0.474 356 A N 0.262 123.102 122.820 0.033 0.000 1.972 356 A HA -0.178 4.143 4.320 0.001 0.000 0.219 356 A C 2.239 179.834 177.584 0.018 0.000 1.169 356 A CA 1.735 53.765 52.037 -0.012 0.000 0.635 356 A CB -0.668 18.488 19.000 0.261 0.000 0.810 356 A HN 0.494 nan 8.150 nan 0.000 0.446 357 K N -0.360 120.049 120.400 0.016 0.000 2.103 357 K HA -0.113 4.208 4.320 0.001 0.000 0.204 357 K C 2.201 178.786 176.600 -0.026 0.000 1.052 357 K CA 1.346 57.665 56.287 0.052 0.000 0.945 357 K CB -0.095 32.384 32.500 -0.035 0.000 0.722 357 K HN 0.522 nan 8.250 nan 0.000 0.443 358 K N 1.294 121.632 120.400 -0.104 0.000 2.062 358 K HA -0.155 4.166 4.320 0.001 0.000 0.205 358 K C 1.992 178.482 176.600 -0.184 0.000 1.051 358 K CA 1.224 57.439 56.287 -0.119 0.000 0.941 358 K CB 0.161 32.600 32.500 -0.103 0.000 0.719 358 K HN -0.018 nan 8.250 nan 0.000 0.440 359 E N 0.031 120.013 120.200 -0.364 0.000 2.112 359 E HA -0.093 4.258 4.350 0.001 0.000 0.190 359 E C 1.124 177.605 176.600 -0.199 0.000 0.979 359 E CA 1.319 57.494 56.400 -0.374 0.000 0.814 359 E CB 0.133 29.361 29.700 -0.787 0.000 0.762 359 E HN 0.597 nan 8.360 nan 0.000 0.460 360 G N 0.982 109.690 108.800 -0.155 0.000 2.199 360 G HA2 -0.242 3.718 3.960 0.001 0.000 0.254 360 G HA3 -0.242 3.718 3.960 0.001 0.000 0.254 360 G C 0.638 175.482 174.900 -0.093 0.000 0.982 360 G CA 0.489 45.536 45.100 -0.088 0.000 0.632 360 G HN 0.335 nan 8.290 nan 0.000 0.529 361 N N 0.614 119.255 118.700 -0.097 0.000 2.365 361 N HA 0.189 4.930 4.740 0.001 0.000 0.257 361 N C -0.540 174.927 175.510 -0.071 0.000 1.287 361 N CA 0.278 53.283 53.050 -0.075 0.000 0.882 361 N CB 1.183 39.638 38.487 -0.053 0.000 1.250 361 N HN 0.283 nan 8.380 nan 0.000 0.507 362 T N 1.520 116.033 114.554 -0.069 0.000 2.792 362 T HA 0.317 4.668 4.350 0.001 0.000 0.280 362 T C -0.462 174.233 174.700 -0.008 0.000 0.990 362 T CA -0.449 61.633 62.100 -0.030 0.000 0.960 362 T CB 1.929 70.825 68.868 0.046 0.000 0.939 362 T HN 0.003 nan 8.240 nan 0.000 0.439 363 L N 5.751 126.966 121.223 -0.013 0.000 2.260 363 L HA 0.637 4.978 4.340 0.001 0.000 0.289 363 L C -0.887 176.008 176.870 0.041 0.000 1.057 363 L CA -0.253 54.590 54.840 0.005 0.000 0.811 363 L CB 0.573 42.639 42.059 0.011 0.000 1.184 363 L HN 0.407 nan 8.230 nan 0.000 0.429 364 V N 7.026 126.997 119.914 0.095 0.000 2.459 364 V HA 0.522 4.643 4.120 0.001 0.000 0.295 364 V C 0.072 176.193 176.094 0.044 0.000 1.029 364 V CA -0.411 61.938 62.300 0.083 0.000 0.874 364 V CB 1.535 33.444 31.823 0.143 0.000 0.985 364 V HN 0.643 nan 8.190 nan 0.000 0.438 365 I N 4.659 125.220 120.570 -0.015 0.000 2.498 365 I HA 0.585 4.756 4.170 0.001 0.000 0.290 365 I C -0.955 175.098 176.117 -0.106 0.000 1.032 365 I CA -0.812 60.456 61.300 -0.054 0.000 1.073 365 I CB 2.356 40.319 38.000 -0.060 0.000 1.251 365 I HN 0.269 nan 8.210 nan 0.000 0.426 366 V N 4.781 124.620 119.914 -0.124 0.000 2.483 366 V HA 0.693 4.813 4.120 0.001 0.000 0.297 366 V C -0.181 175.791 176.094 -0.204 0.000 1.027 366 V CA -0.215 61.990 62.300 -0.158 0.000 0.855 366 V CB 1.817 33.563 31.823 -0.128 0.000 0.995 366 V HN 0.902 nan 8.190 nan 0.000 0.424 367 T N 2.778 117.185 114.554 -0.245 0.000 2.630 367 T HA 0.861 5.212 4.350 0.001 0.000 0.300 367 T C -1.465 173.106 174.700 -0.214 0.000 1.261 367 T CA 0.374 62.308 62.100 -0.276 0.000 1.060 367 T CB 1.831 70.430 68.868 -0.449 0.000 1.670 367 T HN 1.121 nan 8.240 nan 0.000 0.473 368 A N 0.388 123.123 122.820 -0.142 0.000 2.527 368 A HA 0.672 4.993 4.320 0.001 0.000 0.293 368 A C 0.383 177.980 177.584 0.022 0.000 1.117 368 A CA 0.061 52.058 52.037 -0.066 0.000 0.723 368 A CB 1.293 20.281 19.000 -0.019 0.000 1.313 368 A HN 0.857 nan 8.150 nan 0.000 0.411 369 D N -0.122 120.278 120.400 -0.000 0.000 2.137 369 D HA 0.086 4.726 4.640 0.001 0.000 0.202 369 D C 0.529 176.678 176.300 -0.251 0.000 0.970 369 D CA 2.181 56.190 54.000 0.015 0.000 0.837 369 D CB -0.265 40.466 40.800 -0.115 0.000 0.981 369 D HN 0.764 nan 8.370 nan 0.000 0.475 370 H N -1.930 116.982 119.070 -0.262 0.000 2.917 370 H HA 0.713 5.270 4.556 0.001 0.000 0.299 370 H C -1.570 173.671 175.328 -0.145 0.000 1.418 370 H CA -1.474 54.282 56.048 -0.486 0.000 1.138 370 H CB 0.563 30.057 29.762 -0.448 0.000 1.830 370 H HN 0.114 nan 8.280 nan 0.000 0.514 371 A N 0.901 123.790 122.820 0.114 0.000 2.303 371 A HA 0.455 4.776 4.320 0.001 0.000 0.317 371 A C -0.320 177.355 177.584 0.152 0.000 1.149 371 A CA -0.586 51.527 52.037 0.127 0.000 0.822 371 A CB 0.144 19.235 19.000 0.151 0.000 1.131 371 A HN 0.667 nan 8.150 nan 0.000 0.493 372 H N 0.617 119.773 119.070 0.142 0.000 2.822 372 H HA 0.220 4.776 4.556 0.001 0.000 0.373 372 H C 1.363 176.673 175.328 -0.030 0.000 1.223 372 H CA 0.708 56.754 56.048 -0.005 0.000 1.436 372 H CB 1.057 30.840 29.762 0.034 0.000 1.439 372 H HN 0.711 nan 8.280 nan 0.000 0.618 373 A N 1.940 124.803 122.820 0.071 0.000 2.238 373 A HA 0.004 4.325 4.320 0.001 0.000 0.208 373 A C 1.092 178.639 177.584 -0.061 0.000 1.177 373 A CA 0.420 52.471 52.037 0.023 0.000 0.804 373 A CB -0.436 18.576 19.000 0.020 0.000 0.823 373 A HN 0.617 nan 8.150 nan 0.000 0.482 374 S N -0.196 115.420 115.700 -0.140 0.000 2.568 374 S HA 0.380 4.851 4.470 0.001 0.000 0.282 374 S C -0.263 174.182 174.600 -0.258 0.000 1.338 374 S CA -0.189 57.722 58.200 -0.481 0.000 1.045 374 S CB 0.587 63.456 63.200 -0.552 0.000 0.873 374 S HN 0.514 nan 8.310 nan 0.000 0.516 375 Q N 1.095 120.725 119.800 -0.284 0.000 2.397 375 Q HA 0.524 4.864 4.340 0.001 0.000 0.275 375 Q C -1.066 174.863 176.000 -0.118 0.000 1.090 375 Q CA -0.680 55.042 55.803 -0.135 0.000 0.809 375 Q CB 2.225 30.910 28.738 -0.089 0.000 1.362 375 Q HN 0.742 nan 8.270 nan 0.000 0.431 376 I N 2.498 123.035 120.570 -0.054 0.000 2.325 376 I HA 0.292 4.463 4.170 0.001 0.000 0.291 376 I C -0.005 176.100 176.117 -0.021 0.000 1.019 376 I CA -0.570 60.714 61.300 -0.026 0.000 1.302 376 I CB 0.702 38.705 38.000 0.005 0.000 1.401 376 I HN 0.317 nan 8.210 nan 0.000 0.485 377 V N 3.074 122.976 119.914 -0.020 0.000 3.126 377 V HA 0.859 4.979 4.120 0.001 0.000 0.314 377 V C 0.236 176.322 176.094 -0.013 0.000 1.138 377 V CA -1.138 61.152 62.300 -0.018 0.000 1.034 377 V CB 1.510 33.318 31.823 -0.025 0.000 1.075 377 V HN 0.744 nan 8.190 nan 0.000 0.442 378 A N 1.500 124.311 122.820 -0.015 0.000 2.483 378 A HA 0.522 4.842 4.320 0.001 0.000 0.238 378 A C -1.260 176.312 177.584 -0.021 0.000 1.070 378 A CA -0.492 51.536 52.037 -0.015 0.000 0.770 378 A CB -0.455 18.535 19.000 -0.017 0.000 1.008 378 A HN 0.846 nan 8.150 nan 0.000 0.497 379 P HA -0.169 nan 4.420 nan 0.000 0.216 379 P C 0.583 177.860 177.300 -0.038 0.000 1.150 379 P CA 1.742 64.830 63.100 -0.020 0.000 0.843 379 P CB 0.001 31.692 31.700 -0.015 0.000 0.787 380 D N -2.578 117.796 120.400 -0.044 0.000 2.340 380 D HA -0.009 4.631 4.640 0.001 0.000 0.220 380 D C -0.073 176.173 176.300 -0.091 0.000 1.039 380 D CA 0.217 54.179 54.000 -0.062 0.000 0.866 380 D CB -0.793 39.978 40.800 -0.048 0.000 0.913 380 D HN 0.062 nan 8.370 nan 0.000 0.523 381 T N 1.673 116.177 114.554 -0.083 0.000 2.905 381 T HA 0.003 4.354 4.350 0.001 0.000 0.299 381 T C 0.328 174.921 174.700 -0.177 0.000 1.024 381 T CA 0.348 62.392 62.100 -0.093 0.000 1.151 381 T CB 0.864 69.696 68.868 -0.060 0.000 0.987 381 T HN 0.042 nan 8.240 nan 0.000 0.535 382 K N 2.620 122.905 120.400 -0.192 0.000 2.354 382 K HA 0.565 4.885 4.320 0.001 0.000 0.257 382 K C -0.303 176.258 176.600 -0.065 0.000 1.062 382 K CA -0.415 55.671 56.287 -0.336 0.000 0.971 382 K CB 1.204 33.487 32.500 -0.363 0.000 1.305 382 K HN 0.654 nan 8.250 nan 0.000 0.449 383 A N 3.122 125.940 122.820 -0.003 0.000 2.337 383 A HA 0.534 4.854 4.320 0.001 0.000 0.331 383 A C -1.843 175.843 177.584 0.170 0.000 1.137 383 A CA -1.414 50.670 52.037 0.078 0.000 0.807 383 A CB 0.573 19.599 19.000 0.043 0.000 1.250 383 A HN 0.442 nan 8.150 nan 0.000 0.468 384 P HA 0.060 nan 4.420 nan 0.000 0.231 384 P C 0.972 178.416 177.300 0.240 0.000 1.168 384 P CA 1.349 64.587 63.100 0.229 0.000 0.779 384 P CB 0.277 32.064 31.700 0.146 0.000 0.844 385 G N 0.148 109.059 108.800 0.185 0.000 3.182 385 G HA2 0.517 4.478 3.960 0.001 0.000 0.167 385 G HA3 0.517 4.478 3.960 0.001 0.000 0.167 385 G C -0.644 174.374 174.900 0.197 0.000 1.537 385 G CA -0.455 44.748 45.100 0.172 0.000 1.046 385 G HN 0.056 nan 8.290 nan 0.000 0.580 386 L N 0.855 122.188 121.223 0.183 0.000 2.329 386 L HA 0.601 4.941 4.340 0.001 0.000 0.279 386 L C -0.126 176.869 176.870 0.208 0.000 1.014 386 L CA -0.696 54.245 54.840 0.169 0.000 0.814 386 L CB 2.282 44.407 42.059 0.110 0.000 1.257 386 L HN 0.656 nan 8.230 nan 0.000 0.424 387 T N -0.321 114.318 114.554 0.142 0.000 2.883 387 T HA 0.634 4.984 4.350 0.001 0.000 0.296 387 T C -0.983 173.778 174.700 0.102 0.000 1.117 387 T CA -0.888 61.288 62.100 0.126 0.000 1.006 387 T CB 2.558 71.455 68.868 0.048 0.000 1.191 387 T HN 0.607 nan 8.240 nan 0.000 0.508 388 Q N -0.019 119.841 119.800 0.100 0.000 2.353 388 Q HA 0.639 4.980 4.340 0.001 0.000 0.275 388 Q C -1.885 174.153 176.000 0.063 0.000 1.029 388 Q CA -0.955 54.894 55.803 0.076 0.000 0.848 388 Q CB 2.146 30.939 28.738 0.092 0.000 1.390 388 Q HN 1.153 nan 8.270 nan 0.000 0.401 389 A N 3.624 126.472 122.820 0.047 0.000 2.301 389 A HA 0.772 5.093 4.320 0.001 0.000 0.312 389 A C -1.267 176.361 177.584 0.072 0.000 1.182 389 A CA -0.421 51.645 52.037 0.049 0.000 0.826 389 A CB 0.525 19.542 19.000 0.028 0.000 1.134 389 A HN 0.642 nan 8.150 nan 0.000 0.501 390 L N 1.851 123.136 121.223 0.104 0.000 2.381 390 L HA 0.357 4.698 4.340 0.001 0.000 0.268 390 L C -0.282 176.688 176.870 0.166 0.000 0.997 390 L CA -0.410 54.537 54.840 0.179 0.000 0.818 390 L CB 2.274 44.496 42.059 0.272 0.000 1.310 390 L HN 0.779 nan 8.230 nan 0.000 0.416 391 N N 0.846 119.639 118.700 0.155 0.000 2.406 391 N HA 0.324 5.064 4.740 0.001 0.000 0.251 391 N C -0.207 175.234 175.510 -0.115 0.000 1.069 391 N CA -0.365 52.702 53.050 0.029 0.000 0.947 391 N CB 1.018 39.507 38.487 0.003 0.000 1.111 391 N HN 0.682 nan 8.380 nan 0.000 0.497 392 T N -0.941 113.511 114.554 -0.170 0.000 2.849 392 T HA 0.196 4.547 4.350 0.001 0.000 0.276 392 T C 1.275 175.760 174.700 -0.358 0.000 0.971 392 T CA -0.573 61.291 62.100 -0.393 0.000 0.949 392 T CB 1.109 69.873 68.868 -0.173 0.000 1.093 392 T HN 0.213 nan 8.240 nan 0.000 0.545 393 K N 0.148 120.328 120.400 -0.368 0.000 2.281 393 K HA -0.092 4.229 4.320 0.001 0.000 0.203 393 K C 1.375 177.893 176.600 -0.137 0.000 1.046 393 K CA 1.435 57.589 56.287 -0.223 0.000 0.938 393 K CB -0.689 31.708 32.500 -0.171 0.000 0.737 393 K HN 0.586 nan 8.250 nan 0.000 0.458 394 D N -0.519 119.811 120.400 -0.118 0.000 2.363 394 D HA 0.051 4.691 4.640 0.001 0.000 0.220 394 D C 0.655 176.915 176.300 -0.067 0.000 0.994 394 D CA 1.046 55.001 54.000 -0.075 0.000 0.890 394 D CB 0.103 40.870 40.800 -0.056 0.000 0.906 394 D HN 0.411 nan 8.370 nan 0.000 0.530 395 G N 0.670 109.420 108.800 -0.083 0.000 2.198 395 G HA2 -0.107 3.854 3.960 0.001 0.000 0.257 395 G HA3 -0.107 3.854 3.960 0.001 0.000 0.257 395 G C 0.233 175.106 174.900 -0.045 0.000 1.042 395 G CA 0.361 45.423 45.100 -0.063 0.000 0.791 395 G HN 0.629 nan 8.290 nan 0.000 0.502 396 A N -1.233 121.560 122.820 -0.045 0.000 2.423 396 A HA 0.890 5.211 4.320 0.001 0.000 0.304 396 A C -0.027 177.549 177.584 -0.014 0.000 1.104 396 A CA -0.330 51.692 52.037 -0.026 0.000 0.757 396 A CB 1.979 20.966 19.000 -0.021 0.000 1.313 396 A HN 1.171 nan 8.150 nan 0.000 0.423 397 V N 2.010 121.924 119.914 -0.001 0.000 2.530 397 V HA 0.389 4.510 4.120 0.001 0.000 0.282 397 V C 0.250 176.360 176.094 0.027 0.000 1.048 397 V CA 0.142 62.452 62.300 0.017 0.000 0.997 397 V CB 1.028 32.858 31.823 0.011 0.000 0.987 397 V HN 0.889 nan 8.190 nan 0.000 0.477 398 M N 5.729 125.362 119.600 0.055 0.000 2.383 398 M HA 0.630 5.111 4.480 0.001 0.000 0.325 398 M C -1.450 174.886 176.300 0.061 0.000 1.092 398 M CA -0.468 54.868 55.300 0.060 0.000 0.961 398 M CB 1.858 34.516 32.600 0.096 0.000 1.672 398 M HN 0.411 nan 8.290 nan 0.000 0.438 399 V N 6.026 125.961 119.914 0.036 0.000 2.435 399 V HA 0.475 4.596 4.120 0.001 0.000 0.290 399 V C -0.138 175.965 176.094 0.016 0.000 1.030 399 V CA -0.518 61.798 62.300 0.027 0.000 0.881 399 V CB 1.682 33.508 31.823 0.004 0.000 0.983 399 V HN 0.927 nan 8.190 nan 0.000 0.445 400 M N 3.516 123.131 119.600 0.026 0.000 2.404 400 M HA 0.529 5.010 4.480 0.001 0.000 0.338 400 M C -0.199 176.071 176.300 -0.050 0.000 1.150 400 M CA -0.147 55.130 55.300 -0.038 0.000 1.016 400 M CB 1.971 34.567 32.600 -0.007 0.000 1.672 400 M HN 0.628 nan 8.290 nan 0.000 0.448 401 S N 1.942 117.520 115.700 -0.203 0.000 2.521 401 S HA 0.686 5.157 4.470 0.001 0.000 0.295 401 S C -1.850 172.531 174.600 -0.366 0.000 1.098 401 S CA -0.518 57.605 58.200 -0.127 0.000 0.999 401 S CB 0.888 64.050 63.200 -0.063 0.000 1.034 401 S HN 0.527 nan 8.310 nan 0.000 0.483 402 Y N 2.305 122.609 120.300 0.006 0.000 2.338 402 Y HA 0.669 5.221 4.550 0.002 0.000 0.328 402 Y C 0.777 176.685 175.900 0.013 0.000 0.965 402 Y CA -0.409 57.689 58.100 -0.004 0.000 1.208 402 Y CB 1.945 40.392 38.460 -0.022 0.000 1.132 402 Y HN 0.905 nan 8.280 nan 0.000 0.469 413 T N -2.003 112.634 114.554 0.138 0.000 2.907 413 T HA 0.530 4.881 4.350 0.001 0.000 0.290 413 T C 0.876 175.734 174.700 0.264 0.000 1.066 413 T CA -0.349 61.849 62.100 0.164 0.000 1.012 413 T CB 1.835 70.782 68.868 0.132 0.000 1.184 413 T HN 0.754 nan 8.240 nan 0.000 0.522 414 G N -0.011 108.933 108.800 0.241 0.000 3.088 414 G HA2 0.249 4.210 3.960 0.001 0.000 0.217 414 G HA3 0.249 4.210 3.960 0.001 0.000 0.217 414 G C 0.560 175.565 174.900 0.175 0.000 1.159 414 G CA -0.032 45.226 45.100 0.263 0.000 0.760 414 G HN 0.860 nan 8.290 nan 0.000 0.550 415 S N 0.948 116.773 115.700 0.208 0.000 2.549 415 S HA 0.163 4.634 4.470 0.001 0.000 0.286 415 S C 0.990 175.713 174.600 0.206 0.000 1.314 415 S CA -0.490 57.807 58.200 0.161 0.000 1.062 415 S CB 0.317 63.613 63.200 0.161 0.000 0.865 415 S HN 0.617 nan 8.310 nan 0.000 0.498 416 Q N 2.948 122.816 119.800 0.114 0.000 2.479 416 Q HA 0.361 4.702 4.340 0.001 0.000 0.267 416 Q C -0.381 175.782 176.000 0.271 0.000 1.071 416 Q CA -0.200 55.709 55.803 0.177 0.000 0.935 416 Q CB 0.081 28.902 28.738 0.139 0.000 1.295 416 Q HN 0.578 nan 8.270 nan 0.000 0.476 417 L N -2.408 119.024 121.223 0.348 0.000 2.600 417 L HA 0.581 4.921 4.340 0.001 0.000 0.257 417 L C -0.579 176.356 176.870 0.107 0.000 1.048 417 L CA -1.391 53.588 54.840 0.231 0.000 0.869 417 L CB 1.603 43.810 42.059 0.248 0.000 1.482 417 L HN 0.736 nan 8.230 nan 0.000 0.408 418 R N 0.975 121.490 120.500 0.024 0.000 2.570 418 R HA 0.528 4.868 4.340 0.001 0.000 0.277 418 R C -1.020 175.148 176.300 -0.219 0.000 1.039 418 R CA 0.066 56.131 56.100 -0.058 0.000 1.065 418 R CB 0.312 30.594 30.300 -0.030 0.000 0.964 418 R HN 0.845 nan 8.270 nan 0.000 0.428 419 I N 2.895 123.311 120.570 -0.257 0.000 2.582 419 I HA 0.612 4.783 4.170 0.001 0.000 0.292 419 I C -1.489 174.529 176.117 -0.164 0.000 1.066 419 I CA -0.504 60.594 61.300 -0.337 0.000 1.053 419 I CB 2.034 39.687 38.000 -0.577 0.000 1.241 419 I HN 0.818 nan 8.210 nan 0.000 0.421 420 A N 5.518 128.259 122.820 -0.131 0.000 2.498 420 A HA 1.004 5.324 4.320 0.001 0.000 0.298 420 A C -1.412 176.152 177.584 -0.033 0.000 1.075 420 A CA -0.167 51.836 52.037 -0.057 0.000 0.714 420 A CB 1.799 20.777 19.000 -0.037 0.000 1.299 420 A HN 1.160 nan 8.150 nan 0.000 0.407 421 A N 0.068 122.897 122.820 0.014 0.000 2.609 421 A HA 0.802 5.123 4.320 0.001 0.000 0.291 421 A C -1.838 175.817 177.584 0.118 0.000 1.096 421 A CA -0.412 51.652 52.037 0.045 0.000 0.684 421 A CB 1.191 20.203 19.000 0.019 0.000 1.282 421 A HN 2.011 nan 8.150 nan 0.000 0.412 422 Y N 0.124 120.417 120.300 -0.012 0.000 2.470 422 Y HA 0.596 5.146 4.550 0.000 0.000 0.341 422 Y C 0.194 176.088 175.900 -0.009 0.000 1.021 422 Y CA 0.541 58.636 58.100 -0.008 0.000 1.025 422 Y CB 1.651 40.109 38.460 -0.005 0.000 1.266 422 Y HN 2.403 nan 8.280 nan 0.000 0.448 423 G N 4.460 112.805 108.800 -0.759 0.000 2.483 423 G HA2 -0.058 3.903 3.960 0.001 0.000 0.521 423 G HA3 -0.058 3.903 3.960 0.001 0.000 0.521 423 G C -3.234 171.493 174.900 -0.288 0.000 1.278 423 G CA -0.985 43.758 45.100 -0.596 0.000 0.965 423 G HN 0.537 nan 8.290 nan 0.000 0.504 424 P HA 0.242 nan 4.420 nan 0.000 0.265 424 P C 0.366 177.641 177.300 -0.041 0.000 1.193 424 P CA 0.928 63.933 63.100 -0.160 0.000 0.765 424 P CB 0.015 31.669 31.700 -0.077 0.000 0.823 425 H N 0.549 119.577 119.070 -0.070 0.000 3.415 425 H HA -0.213 4.343 4.556 0.001 0.000 0.213 425 H C 1.282 176.589 175.328 -0.035 0.000 1.091 425 H CA 0.969 56.991 56.048 -0.043 0.000 1.182 425 H CB -1.876 27.867 29.762 -0.031 0.000 1.160 425 H HN 0.580 nan 8.280 nan 0.000 0.319 426 A N 0.868 123.692 122.820 0.005 0.000 2.070 426 A HA 0.130 4.450 4.320 0.001 0.000 0.220 426 A C 2.548 180.140 177.584 0.013 0.000 1.159 426 A CA 1.724 53.762 52.037 0.002 0.000 0.656 426 A CB -0.505 18.473 19.000 -0.037 0.000 0.800 426 A HN 0.588 nan 8.150 nan 0.000 0.453 427 A N 0.534 123.356 122.820 0.004 0.000 2.032 427 A HA -0.200 4.121 4.320 0.001 0.000 0.221 427 A C 1.634 179.241 177.584 0.038 0.000 1.165 427 A CA 1.638 53.683 52.037 0.014 0.000 0.645 427 A CB -0.547 18.455 19.000 0.003 0.000 0.807 427 A HN 0.549 nan 8.150 nan 0.000 0.453 428 N N -0.083 118.653 118.700 0.060 0.000 2.521 428 N HA -0.040 4.701 4.740 0.001 0.000 0.188 428 N C 1.314 176.867 175.510 0.071 0.000 1.146 428 N CA 1.249 54.342 53.050 0.073 0.000 0.893 428 N CB 0.287 38.830 38.487 0.092 0.000 0.975 428 N HN 0.586 nan 8.380 nan 0.000 0.451 429 V N -2.977 116.967 119.914 0.051 0.000 3.621 429 V HA 0.239 4.360 4.120 0.001 0.000 0.285 429 V C 0.742 176.856 176.094 0.034 0.000 1.346 429 V CA -0.120 62.204 62.300 0.040 0.000 1.104 429 V CB -0.191 31.632 31.823 -0.000 0.000 0.913 429 V HN -0.236 nan 8.190 nan 0.000 0.432 430 V N 2.329 122.265 119.914 0.037 0.000 2.834 430 V HA 0.768 4.889 4.120 0.001 0.000 0.301 430 V C 1.295 177.416 176.094 0.045 0.000 1.066 430 V CA 0.719 63.039 62.300 0.034 0.000 1.052 430 V CB 0.063 31.903 31.823 0.028 0.000 1.021 430 V HN 1.031 nan 8.190 nan 0.000 0.480 431 G N 2.724 111.551 108.800 0.044 0.000 2.693 431 G HA2 -0.142 3.818 3.960 0.001 0.000 0.226 431 G HA3 -0.142 3.818 3.960 0.001 0.000 0.226 431 G C -0.763 174.179 174.900 0.069 0.000 1.354 431 G CA -0.039 45.092 45.100 0.051 0.000 0.873 431 G HN 1.127 nan 8.290 nan 0.000 0.562 432 L N 1.680 122.947 121.223 0.074 0.000 2.319 432 L HA 0.672 5.013 4.340 0.001 0.000 0.280 432 L C 1.208 178.145 176.870 0.111 0.000 1.099 432 L CA 1.136 56.034 54.840 0.097 0.000 0.828 432 L CB 0.692 42.801 42.059 0.084 0.000 1.150 432 L HN 1.451 nan 8.230 nan 0.000 0.442 433 T N 0.312 114.959 114.554 0.155 0.000 2.864 433 T HA 0.564 4.915 4.350 0.001 0.000 0.289 433 T C -0.815 173.996 174.700 0.186 0.000 1.082 433 T CA -0.888 61.312 62.100 0.166 0.000 1.009 433 T CB 1.419 70.399 68.868 0.187 0.000 1.234 433 T HN 0.552 nan 8.240 nan 0.000 0.526 434 D N -0.975 119.509 120.400 0.140 0.000 2.272 434 D HA 0.285 4.926 4.640 0.001 0.000 0.247 434 D C 1.228 177.529 176.300 0.002 0.000 0.990 434 D CA -0.629 53.400 54.000 0.048 0.000 0.931 434 D CB 1.983 42.791 40.800 0.013 0.000 1.195 434 D HN 0.685 nan 8.370 nan 0.000 0.477 435 Q N 0.378 120.006 119.800 -0.288 0.000 2.181 435 Q HA -0.179 4.162 4.340 0.001 0.000 0.205 435 Q C 1.509 177.525 176.000 0.028 0.000 0.980 435 Q CA 2.048 57.627 55.803 -0.374 0.000 0.862 435 Q CB -0.045 28.373 28.738 -0.534 0.000 0.905 435 Q HN 0.741 nan 8.270 nan 0.000 0.429 436 T N -1.942 112.619 114.554 0.012 0.000 2.915 436 T HA -0.140 4.211 4.350 0.001 0.000 0.269 436 T C 1.239 176.138 174.700 0.332 0.000 1.071 436 T CA 1.221 63.405 62.100 0.140 0.000 1.132 436 T CB -0.263 68.652 68.868 0.079 0.000 0.878 436 T HN 0.263 nan 8.240 nan 0.000 0.479 437 D N 1.117 121.674 120.400 0.262 0.000 2.182 437 D HA -0.058 4.582 4.640 0.001 0.000 0.201 437 D C 1.970 178.464 176.300 0.323 0.000 0.986 437 D CA 0.751 54.932 54.000 0.303 0.000 0.847 437 D CB -0.206 40.712 40.800 0.197 0.000 0.942 437 D HN 0.311 nan 8.370 nan 0.000 0.467 438 L N 0.511 121.923 121.223 0.315 0.000 2.083 438 L HA -0.142 4.199 4.340 0.001 0.000 0.209 438 L C 2.043 179.067 176.870 0.257 0.000 1.083 438 L CA 1.287 56.297 54.840 0.283 0.000 0.752 438 L CB -0.891 41.375 42.059 0.344 0.000 0.899 438 L HN -0.080 nan 8.230 nan 0.000 0.433 439 F N -0.558 119.473 119.950 0.134 0.000 2.069 439 F HA -0.308 4.219 4.527 0.001 0.000 0.298 439 F C 2.107 177.823 175.800 -0.140 0.000 1.113 439 F CA 1.952 59.926 58.000 -0.044 0.000 1.214 439 F CB -0.691 38.181 39.000 -0.212 0.000 0.978 439 F HN 0.164 nan 8.300 nan 0.000 0.474 440 Y N 0.234 120.557 120.300 0.038 0.000 2.293 440 Y HA -0.167 4.383 4.550 0.001 0.000 0.291 440 Y C 2.672 178.493 175.900 -0.132 0.000 1.137 440 Y CA 1.763 59.802 58.100 -0.102 0.000 1.202 440 Y CB -1.265 37.233 38.460 0.065 0.000 0.990 440 Y HN 0.020 nan 8.280 nan 0.000 0.537 441 T N 0.118 114.724 114.554 0.087 0.000 2.746 441 T HA -0.229 4.122 4.350 0.001 0.000 0.267 441 T C 1.928 176.583 174.700 -0.075 0.000 1.039 441 T CA 1.752 63.864 62.100 0.020 0.000 1.142 441 T CB -0.317 68.596 68.868 0.076 0.000 0.866 441 T HN 0.301 nan 8.240 nan 0.000 0.444 442 M N 0.563 120.104 119.600 -0.099 0.000 2.132 442 M HA -0.039 4.442 4.480 0.001 0.000 0.263 442 M C 2.449 178.610 176.300 -0.232 0.000 1.065 442 M CA 1.409 56.639 55.300 -0.117 0.000 1.122 442 M CB -0.364 32.207 32.600 -0.050 0.000 1.365 442 M HN 0.116 nan 8.290 nan 0.000 0.411 443 K N 0.870 121.022 120.400 -0.415 0.000 2.020 443 K HA -0.191 4.130 4.320 0.001 0.000 0.212 443 K C 1.942 178.391 176.600 -0.252 0.000 1.050 443 K CA 1.831 57.862 56.287 -0.426 0.000 0.929 443 K CB -0.128 31.964 32.500 -0.680 0.000 0.714 443 K HN 0.284 nan 8.250 nan 0.000 0.443 444 A N 0.776 123.466 122.820 -0.217 0.000 1.929 444 A HA -0.002 4.318 4.320 0.001 0.000 0.216 444 A C 2.299 179.692 177.584 -0.317 0.000 1.176 444 A CA 1.597 53.512 52.037 -0.204 0.000 0.628 444 A CB -0.673 18.231 19.000 -0.161 0.000 0.816 444 A HN 0.501 nan 8.150 nan 0.000 0.444 445 A N -0.326 122.275 122.820 -0.366 0.000 1.933 445 A HA -0.019 4.301 4.320 0.001 0.000 0.218 445 A C 1.986 179.457 177.584 -0.189 0.000 1.175 445 A CA 1.475 53.258 52.037 -0.422 0.000 0.628 445 A CB -0.493 18.384 19.000 -0.205 0.000 0.814 445 A HN 0.459 nan 8.150 nan 0.000 0.444 446 L N -1.133 120.008 121.223 -0.137 0.000 2.591 446 L HA 0.187 4.528 4.340 0.001 0.000 0.228 446 L C 1.518 178.342 176.870 -0.077 0.000 1.133 446 L CA 0.431 55.223 54.840 -0.080 0.000 0.880 446 L CB -0.195 41.827 42.059 -0.062 0.000 1.033 446 L HN 0.577 nan 8.230 nan 0.000 0.450 447 G N 1.125 109.863 108.800 -0.102 0.000 2.246 447 G HA2 -0.275 3.686 3.960 0.001 0.000 0.273 447 G HA3 -0.275 3.686 3.960 0.001 0.000 0.273 447 G C 0.071 174.933 174.900 -0.063 0.000 1.055 447 G CA -0.072 44.984 45.100 -0.073 0.000 0.851 447 G HN 0.245 nan 8.290 nan 0.000 0.500 448 L N -0.171 120.997 121.223 -0.090 0.000 2.375 448 L HA 0.538 4.879 4.340 0.001 0.000 0.271 448 L C 1.123 177.953 176.870 -0.067 0.000 1.107 448 L CA -0.747 54.044 54.840 -0.082 0.000 0.806 448 L CB 0.831 42.816 42.059 -0.122 0.000 1.146 448 L HN 0.251 nan 8.230 nan 0.000 0.447 449 K N 0.000 120.379 120.400 -0.036 0.000 2.780 449 K HA 0.000 4.321 4.320 0.001 0.000 0.191 449 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 449 K CB 0.000 32.501 32.500 0.002 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543