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 3ifh_1_1 DATA FIRST_RESID 3 DATA SEQUENCE GSMKDPSLLR HQAYIGGEWQ AADSDATFEV FDPATGESLG TVPKMGAAET DATA SEQUENCE ARAIEAAQAA WAGWRMKTAK ERAAILRRWF DLVIANSDDL ALILTTEQGK DATA SEQUENCE PLAEAKGEIA YAASFIEWFA EEGKRVAGDT LPTPDANKRI VVVKEPIGVC DATA SEQUENCE AAITPWNFPA AMIARKVGPA LAAGCPIVVK PAESTPFSAL AMAFLAERAG DATA SEQUENCE VPKGVLSVVI GDPKAIGTEI TSNPIVRKLS FTGSTAVGRL LMAQSAPTVK DATA SEQUENCE KLTLELGGNA PFIVFDDADL DAAVEGAIAS KYRNNGQTCV CTNRFFVHER DATA SEQUENCE VYDAFADKLA AAVSKLKVGR GTESGATLGP LINEAAVKKV ESHIADALAK DATA SEQUENCE GASLMTGGKR HALGHGFFEP TVLTGVKPDM DVAKEETFGP LAPLFRFASE DATA SEQUENCE EELVRLANDT EFGLAAYLYS RDIGRVWRVA EALEYGMVGI NTGLISNEVA DATA SEQUENCE PFGGVKQSGL GREGSHYGID DYVVIKYLCV AV 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.872 174.900 -0.046 0.000 0.946 3 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 4 S N 0.594 116.271 115.700 -0.038 0.000 2.532 4 S HA 0.823 5.293 4.470 -0.000 0.000 0.318 4 S C -0.221 174.364 174.600 -0.024 0.000 1.083 4 S CA -0.394 57.790 58.200 -0.026 0.000 1.131 4 S CB 0.599 63.788 63.200 -0.018 0.000 0.973 4 S HN 0.498 nan 8.310 nan 0.000 0.468 5 M N 1.808 121.393 119.600 -0.024 0.000 2.846 5 M HA 0.499 4.978 4.480 -0.000 0.000 0.282 5 M C 0.334 176.627 176.300 -0.011 0.000 1.266 5 M CA -0.860 54.429 55.300 -0.019 0.000 0.766 5 M CB 1.573 34.157 32.600 -0.027 0.000 1.739 5 M HN 0.387 nan 8.290 nan 0.000 0.442 6 K N 0.038 120.435 120.400 -0.005 0.000 2.323 6 K HA 0.081 4.400 4.320 -0.000 0.000 0.197 6 K C -0.693 175.910 176.600 0.004 0.000 1.043 6 K CA 0.740 57.027 56.287 0.000 0.000 0.997 6 K CB 0.369 32.871 32.500 0.004 0.000 0.807 6 K HN 0.413 nan 8.250 nan 0.000 0.497 7 D N -0.684 119.719 120.400 0.004 0.000 2.527 7 D HA 0.111 4.751 4.640 -0.000 0.000 0.242 7 D C -2.304 173.992 176.300 -0.006 0.000 1.285 7 D CA -1.536 52.471 54.000 0.012 0.000 0.886 7 D CB 1.104 41.928 40.800 0.041 0.000 1.402 7 D HN -0.170 nan 8.370 nan 0.000 0.528 8 P HA -0.101 nan 4.420 nan 0.000 0.230 8 P C 1.146 178.379 177.300 -0.111 0.000 1.158 8 P CA 0.509 63.567 63.100 -0.069 0.000 0.769 8 P CB 0.088 31.748 31.700 -0.068 0.000 0.807 9 S N -0.580 115.058 115.700 -0.103 0.000 2.500 9 S HA -0.074 4.396 4.470 -0.000 0.000 0.239 9 S C 1.874 176.301 174.600 -0.288 0.000 0.989 9 S CA 0.474 58.549 58.200 -0.208 0.000 0.951 9 S CB -1.538 61.569 63.200 -0.154 0.000 0.759 9 S HN 0.115 nan 8.310 nan 0.000 0.523 10 L N -0.068 121.098 121.223 -0.095 0.000 2.275 10 L HA 0.184 4.524 4.340 -0.000 0.000 0.215 10 L C 0.849 177.648 176.870 -0.119 0.000 1.119 10 L CA 0.339 55.168 54.840 -0.018 0.000 0.790 10 L CB -0.267 41.828 42.059 0.061 0.000 0.919 10 L HN 0.329 nan 8.230 nan 0.000 0.443 11 L N 1.213 122.316 121.223 -0.201 0.000 2.281 11 L HA 0.255 4.595 4.340 -0.000 0.000 0.285 11 L C -0.095 176.539 176.870 -0.392 0.000 1.074 11 L CA 0.145 54.815 54.840 -0.285 0.000 0.817 11 L CB 0.256 42.092 42.059 -0.371 0.000 1.168 11 L HN 0.002 nan 8.230 nan 0.000 0.434 12 R N 4.286 124.592 120.500 -0.324 0.000 2.664 12 R HA 0.405 4.745 4.340 -0.000 0.000 0.286 12 R C -0.109 175.997 176.300 -0.324 0.000 0.967 12 R CA -0.633 55.227 56.100 -0.400 0.000 0.933 12 R CB 1.111 31.155 30.300 -0.427 0.000 1.146 12 R HN 0.650 nan 8.270 nan 0.000 0.468 13 H N -0.066 118.983 119.070 -0.035 0.000 2.893 13 H HA 0.243 4.799 4.556 -0.000 0.000 0.270 13 H C -0.055 175.274 175.328 0.003 0.000 1.095 13 H CA 0.047 56.113 56.048 0.030 0.000 1.186 13 H CB 1.555 31.315 29.762 -0.003 0.000 1.562 13 H HN 0.405 nan 8.280 nan 0.000 0.536 14 Q N 0.305 120.162 119.800 0.095 0.000 2.195 14 Q HA 0.684 5.024 4.340 -0.000 0.000 0.250 14 Q C -0.400 175.813 176.000 0.355 0.000 0.988 14 Q CA -0.847 55.077 55.803 0.202 0.000 0.911 14 Q CB 2.536 31.427 28.738 0.255 0.000 1.258 14 Q HN 0.181 nan 8.270 nan 0.000 0.475 15 A N 0.548 123.572 122.820 0.341 0.000 2.299 15 A HA 0.465 4.785 4.320 -0.000 0.000 0.332 15 A C -1.750 175.965 177.584 0.219 0.000 1.131 15 A CA -0.372 51.842 52.037 0.295 0.000 0.844 15 A CB 0.667 19.748 19.000 0.136 0.000 1.251 15 A HN 0.663 nan 8.150 nan 0.000 0.486 16 Y N 2.070 122.246 120.300 -0.208 0.000 2.504 16 Y HA 0.479 5.028 4.550 -0.000 0.000 0.339 16 Y C -0.776 174.919 175.900 -0.341 0.000 0.974 16 Y CA -1.310 56.431 58.100 -0.598 0.000 1.232 16 Y CB 0.554 38.526 38.460 -0.813 0.000 1.108 16 Y HN 0.356 nan 8.280 nan 0.000 0.509 17 I N 4.735 125.024 120.570 -0.468 0.000 2.382 17 I HA 0.323 4.493 4.170 -0.000 0.000 0.286 17 I C 0.929 176.772 176.117 -0.457 0.000 1.002 17 I CA -0.656 60.432 61.300 -0.355 0.000 1.135 17 I CB 0.947 38.841 38.000 -0.177 0.000 1.288 17 I HN 0.819 nan 8.210 nan 0.000 0.448 18 G N 4.675 113.210 108.800 -0.441 0.000 2.249 18 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.273 18 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.273 18 G C 0.986 175.605 174.900 -0.469 0.000 1.036 18 G CA 0.654 45.533 45.100 -0.368 0.000 0.824 18 G HN 1.634 nan 8.290 nan 0.000 0.504 19 G N -1.687 106.619 108.800 -0.823 0.000 2.160 19 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.251 19 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.251 19 G C -0.057 174.466 174.900 -0.628 0.000 1.008 19 G CA 1.215 45.840 45.100 -0.791 0.000 0.724 19 G HN 1.457 nan 8.290 nan 0.000 0.514 20 E N -1.413 118.329 120.200 -0.764 0.000 2.290 20 E HA 0.539 4.889 4.350 -0.000 0.000 0.274 20 E C -0.562 175.821 176.600 -0.363 0.000 0.889 20 E CA -0.898 55.285 56.400 -0.362 0.000 0.760 20 E CB 0.874 30.469 29.700 -0.175 0.000 1.206 20 E HN 0.281 nan 8.360 nan 0.000 0.419 21 W N 3.033 124.383 121.300 0.082 0.000 2.303 21 W HA 0.315 4.975 4.660 -0.000 0.000 0.318 21 W C 0.256 176.800 176.519 0.042 0.000 1.362 21 W CA 0.012 57.428 57.345 0.117 0.000 1.234 21 W CB 0.695 30.228 29.460 0.122 0.000 1.248 21 W HN 0.291 nan 8.180 nan 0.000 0.546 22 Q N 1.998 121.965 119.800 0.278 0.000 2.377 22 Q HA 0.662 5.002 4.340 -0.000 0.000 0.279 22 Q C -0.496 175.594 176.000 0.149 0.000 1.049 22 Q CA -0.982 54.910 55.803 0.148 0.000 0.825 22 Q CB 2.377 31.146 28.738 0.051 0.000 1.401 22 Q HN 0.555 nan 8.270 nan 0.000 0.404 23 A N 0.931 123.812 122.820 0.101 0.000 2.274 23 A HA 0.861 5.181 4.320 -0.000 0.000 0.297 23 A C -0.236 177.382 177.584 0.056 0.000 1.191 23 A CA 0.008 52.092 52.037 0.078 0.000 0.889 23 A CB 0.223 19.258 19.000 0.058 0.000 1.294 23 A HN 0.774 nan 8.150 nan 0.000 0.506 24 A N -0.663 122.186 122.820 0.049 0.000 2.448 24 A HA 0.302 4.621 4.320 -0.000 0.000 0.239 24 A C 0.658 178.261 177.584 0.031 0.000 1.080 24 A CA 0.322 52.384 52.037 0.042 0.000 0.779 24 A CB -0.149 18.881 19.000 0.049 0.000 1.026 24 A HN 0.751 nan 8.150 nan 0.000 0.499 25 D N 0.697 121.111 120.400 0.024 0.000 2.117 25 D HA -0.126 4.513 4.640 -0.000 0.000 0.197 25 D C 2.158 178.469 176.300 0.019 0.000 0.987 25 D CA 2.157 56.168 54.000 0.017 0.000 0.829 25 D CB -0.303 40.504 40.800 0.012 0.000 0.961 25 D HN 0.652 nan 8.370 nan 0.000 0.460 26 S N -0.013 115.700 115.700 0.022 0.000 2.660 26 S HA -0.055 4.415 4.470 -0.000 0.000 0.223 26 S C 0.246 174.861 174.600 0.024 0.000 0.963 26 S CA 0.214 58.427 58.200 0.022 0.000 0.932 26 S CB -0.033 63.182 63.200 0.024 0.000 0.775 26 S HN -0.019 nan 8.310 nan 0.000 0.531 27 D N 0.922 121.338 120.400 0.026 0.000 2.860 27 D HA -0.167 4.473 4.640 -0.000 0.000 0.229 27 D C 0.248 176.566 176.300 0.030 0.000 1.169 27 D CA 1.086 55.102 54.000 0.026 0.000 0.737 27 D CB -1.442 39.370 40.800 0.019 0.000 1.080 27 D HN 0.811 nan 8.370 nan 0.000 0.424 28 A N 0.404 123.248 122.820 0.040 0.000 2.409 28 A HA 0.570 4.890 4.320 -0.000 0.000 0.262 28 A C 0.831 178.455 177.584 0.068 0.000 1.113 28 A CA 0.538 52.606 52.037 0.053 0.000 0.790 28 A CB 0.594 19.630 19.000 0.061 0.000 1.046 28 A HN 0.298 nan 8.150 nan 0.000 0.496 29 T N 0.121 114.715 114.554 0.066 0.000 2.916 29 T HA 0.664 5.014 4.350 -0.000 0.000 0.298 29 T C -0.544 174.211 174.700 0.092 0.000 1.031 29 T CA -0.567 61.556 62.100 0.040 0.000 0.993 29 T CB 0.985 69.836 68.868 -0.028 0.000 1.045 29 T HN 1.095 nan 8.240 nan 0.000 0.454 30 F N 0.089 120.035 119.950 -0.007 0.000 2.523 30 F HA 0.852 5.379 4.527 -0.000 0.000 0.329 30 F C -0.034 175.739 175.800 -0.044 0.000 1.061 30 F CA -1.307 56.685 58.000 -0.013 0.000 0.967 30 F CB 1.250 40.248 39.000 -0.004 0.000 1.218 30 F HN 0.754 nan 8.300 nan 0.000 0.480 31 E N 1.306 121.536 120.200 0.050 0.000 2.242 31 E HA 0.588 4.937 4.350 -0.000 0.000 0.275 31 E C -1.528 174.916 176.600 -0.259 0.000 1.002 31 E CA -0.984 55.293 56.400 -0.206 0.000 0.841 31 E CB 1.822 31.366 29.700 -0.260 0.000 1.109 31 E HN 0.637 nan 8.360 nan 0.000 0.394 32 V N 4.235 123.915 119.914 -0.391 0.000 2.495 32 V HA 0.424 4.544 4.120 -0.000 0.000 0.298 32 V C -0.772 175.077 176.094 -0.409 0.000 1.031 32 V CA -0.749 61.417 62.300 -0.223 0.000 0.871 32 V CB 0.834 32.681 31.823 0.040 0.000 0.988 32 V HN 0.520 nan 8.190 nan 0.000 0.432 33 F N 1.203 121.206 119.950 0.088 0.000 2.492 33 F HA 0.421 4.948 4.527 -0.000 0.000 0.327 33 F C 0.597 176.407 175.800 0.017 0.000 1.079 33 F CA -0.816 57.207 58.000 0.038 0.000 0.967 33 F CB 1.070 40.073 39.000 0.005 0.000 1.169 33 F HN 0.441 nan 8.300 nan 0.000 0.472 34 D N 4.442 124.945 120.400 0.172 0.000 2.401 34 D HA 0.054 4.694 4.640 -0.000 0.000 0.254 34 D C -1.497 174.815 176.300 0.021 0.000 1.192 34 D CA -1.291 52.755 54.000 0.078 0.000 0.885 34 D CB 1.429 42.260 40.800 0.052 0.000 1.147 34 D HN 0.215 nan 8.370 nan 0.000 0.478 35 P HA -0.062 nan 4.420 nan 0.000 0.226 35 P C 0.625 177.867 177.300 -0.097 0.000 1.153 35 P CA 0.497 63.553 63.100 -0.072 0.000 0.777 35 P CB 0.427 32.074 31.700 -0.088 0.000 0.794 36 A N 0.564 123.371 122.820 -0.021 0.000 1.862 36 A HA -0.017 4.303 4.320 -0.000 0.000 0.211 36 A C 2.272 179.958 177.584 0.170 0.000 1.220 36 A CA 2.061 54.210 52.037 0.187 0.000 0.616 36 A CB -1.378 17.767 19.000 0.240 0.000 0.878 36 A HN 0.315 nan 8.150 nan 0.000 0.453 37 T N -5.030 109.537 114.554 0.023 0.000 3.031 37 T HA 0.406 4.755 4.350 -0.000 0.000 0.254 37 T C 1.473 176.073 174.700 -0.165 0.000 1.060 37 T CA 1.335 63.450 62.100 0.025 0.000 1.135 37 T CB 0.263 69.172 68.868 0.069 0.000 0.896 37 T HN 1.778 nan 8.240 nan 0.000 0.472 38 G N 2.088 110.754 108.800 -0.224 0.000 2.176 38 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.232 38 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.232 38 G C -0.119 174.837 174.900 0.094 0.000 0.986 38 G CA 0.106 45.101 45.100 -0.174 0.000 0.643 38 G HN 1.000 nan 8.290 nan 0.000 0.522 39 E N 1.171 121.438 120.200 0.112 0.000 2.316 39 E HA 0.429 4.779 4.350 -0.000 0.000 0.275 39 E C 0.356 177.077 176.600 0.202 0.000 1.029 39 E CA 0.238 56.732 56.400 0.157 0.000 0.871 39 E CB 1.219 30.968 29.700 0.081 0.000 1.022 39 E HN 0.477 nan 8.360 nan 0.000 0.418 40 S N 2.235 118.064 115.700 0.214 0.000 2.629 40 S HA 0.018 4.488 4.470 -0.000 0.000 0.302 40 S C 1.306 175.866 174.600 -0.068 0.000 1.244 40 S CA 0.282 58.450 58.200 -0.053 0.000 1.098 40 S CB -0.438 62.707 63.200 -0.093 0.000 0.858 40 S HN 0.613 nan 8.310 nan 0.000 0.502 41 L N 4.139 125.310 121.223 -0.088 0.000 2.395 41 L HA 0.523 4.863 4.340 -0.000 0.000 0.218 41 L C 1.579 178.419 176.870 -0.050 0.000 1.130 41 L CA 1.346 56.145 54.840 -0.068 0.000 0.826 41 L CB -2.013 40.035 42.059 -0.019 0.000 0.941 41 L HN 1.376 nan 8.230 nan 0.000 0.451 42 G N -1.955 106.831 108.800 -0.024 0.000 2.315 42 G HA2 0.442 4.402 3.960 -0.000 0.000 0.296 42 G HA3 0.442 4.402 3.960 -0.000 0.000 0.296 42 G C -0.204 174.716 174.900 0.033 0.000 1.289 42 G CA 0.456 45.577 45.100 0.035 0.000 0.996 42 G HN 1.545 nan 8.290 nan 0.000 0.487 43 T N -2.172 112.409 114.554 0.045 0.000 2.863 43 T HA 0.868 5.218 4.350 -0.000 0.000 0.285 43 T C 0.033 174.711 174.700 -0.038 0.000 1.009 43 T CA 0.054 62.100 62.100 -0.090 0.000 0.989 43 T CB 1.540 70.331 68.868 -0.129 0.000 1.004 43 T HN 2.115 nan 8.240 nan 0.000 0.455 44 V N -0.827 118.865 119.914 -0.371 0.000 2.960 44 V HA 0.824 4.943 4.120 -0.000 0.000 0.315 44 V C -3.045 172.870 176.094 -0.298 0.000 1.087 44 V CA -3.374 58.720 62.300 -0.343 0.000 0.982 44 V CB 1.266 32.757 31.823 -0.553 0.000 1.039 44 V HN 0.713 nan 8.190 nan 0.000 0.437 45 P HA 0.185 nan 4.420 nan 0.000 0.269 45 P C -0.913 176.455 177.300 0.113 0.000 1.209 45 P CA -0.105 63.002 63.100 0.011 0.000 0.776 45 P CB 0.365 32.096 31.700 0.050 0.000 0.876 46 K N 4.340 124.846 120.400 0.177 0.000 2.290 46 K HA 0.283 4.602 4.320 -0.000 0.000 0.250 46 K C -0.251 176.423 176.600 0.123 0.000 1.092 46 K CA -0.157 56.274 56.287 0.239 0.000 1.006 46 K CB -0.221 32.425 32.500 0.243 0.000 1.549 46 K HN 0.470 nan 8.250 nan 0.000 0.436 47 M N 1.096 120.759 119.600 0.105 0.000 2.371 47 M HA 0.402 4.882 4.480 -0.000 0.000 0.301 47 M C 0.758 177.084 176.300 0.044 0.000 1.173 47 M CA -0.525 54.813 55.300 0.062 0.000 1.020 47 M CB 1.583 34.214 32.600 0.051 0.000 1.490 47 M HN 0.644 nan 8.290 nan 0.000 0.485 48 G N -0.721 108.094 108.800 0.026 0.000 3.135 48 G HA2 0.583 4.542 3.960 -0.000 0.000 0.278 48 G HA3 0.583 4.542 3.960 -0.000 0.000 0.278 48 G C 0.105 175.008 174.900 0.007 0.000 1.302 48 G CA -0.091 45.017 45.100 0.015 0.000 0.880 48 G HN 0.755 nan 8.290 nan 0.000 0.574 49 A N -0.891 121.930 122.820 0.001 0.000 2.234 49 A HA 0.289 4.609 4.320 -0.000 0.000 0.216 49 A C 2.303 179.883 177.584 -0.006 0.000 1.167 49 A CA 2.467 54.502 52.037 -0.004 0.000 0.698 49 A CB -0.574 18.422 19.000 -0.006 0.000 0.779 49 A HN 1.325 nan 8.150 nan 0.000 0.475 50 A N -0.410 122.408 122.820 -0.004 0.000 1.943 50 A HA 0.134 4.454 4.320 -0.000 0.000 0.213 50 A C 1.824 179.401 177.584 -0.012 0.000 1.181 50 A CA 1.231 53.264 52.037 -0.007 0.000 0.653 50 A CB -0.143 18.855 19.000 -0.003 0.000 0.833 50 A HN 0.448 nan 8.150 nan 0.000 0.451 51 E N -0.212 119.982 120.200 -0.009 0.000 2.112 51 E HA -0.044 4.306 4.350 -0.000 0.000 0.190 51 E C 1.934 178.518 176.600 -0.026 0.000 0.979 51 E CA 1.496 57.886 56.400 -0.018 0.000 0.814 51 E CB -0.446 29.248 29.700 -0.009 0.000 0.762 51 E HN 0.525 nan 8.360 nan 0.000 0.460 52 T N 0.854 115.397 114.554 -0.017 0.000 2.720 52 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 52 T C 2.027 176.711 174.700 -0.028 0.000 1.037 52 T CA 1.345 63.433 62.100 -0.021 0.000 1.144 52 T CB -0.394 68.468 68.868 -0.011 0.000 0.864 52 T HN 0.282 nan 8.240 nan 0.000 0.444 53 A N 1.484 124.289 122.820 -0.024 0.000 1.933 53 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 53 A C 2.405 179.969 177.584 -0.033 0.000 1.175 53 A CA 1.542 53.564 52.037 -0.025 0.000 0.628 53 A CB -0.497 18.492 19.000 -0.019 0.000 0.814 53 A HN 0.377 nan 8.150 nan 0.000 0.444 54 R N -0.831 119.646 120.500 -0.037 0.000 2.090 54 R HA 0.042 4.382 4.340 -0.000 0.000 0.228 54 R C 2.506 178.765 176.300 -0.068 0.000 1.110 54 R CA 1.043 57.114 56.100 -0.048 0.000 0.973 54 R CB -0.372 29.899 30.300 -0.048 0.000 0.869 54 R HN 0.510 nan 8.270 nan 0.000 0.440 55 A N 1.290 124.065 122.820 -0.075 0.000 1.851 55 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 55 A C 2.097 179.629 177.584 -0.086 0.000 1.195 55 A CA 1.485 53.464 52.037 -0.096 0.000 0.622 55 A CB -0.705 18.242 19.000 -0.088 0.000 0.831 55 A HN 0.230 nan 8.150 nan 0.000 0.444 56 I N -0.614 119.916 120.570 -0.066 0.000 2.181 56 I HA -0.357 3.813 4.170 -0.000 0.000 0.247 56 I C 2.580 178.664 176.117 -0.055 0.000 1.081 56 I CA 2.173 63.436 61.300 -0.060 0.000 1.340 56 I CB -0.322 37.650 38.000 -0.046 0.000 1.036 56 I HN 0.535 nan 8.210 nan 0.000 0.417 57 E N 0.812 120.984 120.200 -0.046 0.000 2.072 57 E HA -0.184 4.165 4.350 -0.000 0.000 0.191 57 E C 2.157 178.737 176.600 -0.034 0.000 0.985 57 E CA 1.399 57.780 56.400 -0.032 0.000 0.801 57 E CB -0.110 29.572 29.700 -0.030 0.000 0.750 57 E HN 0.463 nan 8.360 nan 0.000 0.452 58 A N 0.583 123.367 122.820 -0.059 0.000 2.015 58 A HA 0.026 4.346 4.320 -0.000 0.000 0.219 58 A C 2.311 179.858 177.584 -0.063 0.000 1.163 58 A CA 1.505 53.500 52.037 -0.071 0.000 0.646 58 A CB -0.696 18.233 19.000 -0.117 0.000 0.806 58 A HN 0.386 nan 8.150 nan 0.000 0.448 59 A N -0.590 122.188 122.820 -0.070 0.000 1.858 59 A HA -0.233 4.086 4.320 -0.000 0.000 0.216 59 A C 2.182 179.779 177.584 0.021 0.000 1.190 59 A CA 1.765 53.765 52.037 -0.062 0.000 0.617 59 A CB -0.720 18.218 19.000 -0.104 0.000 0.827 59 A HN 0.600 nan 8.150 nan 0.000 0.443 60 Q N -0.682 119.134 119.800 0.026 0.000 2.197 60 Q HA -0.179 4.161 4.340 -0.000 0.000 0.207 60 Q C 2.089 178.186 176.000 0.163 0.000 0.984 60 Q CA 1.648 57.523 55.803 0.119 0.000 0.869 60 Q CB -0.314 28.471 28.738 0.079 0.000 0.906 60 Q HN 0.640 nan 8.270 nan 0.000 0.426 61 A N 0.029 122.900 122.820 0.085 0.000 1.968 61 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 61 A C 2.077 179.713 177.584 0.086 0.000 1.169 61 A CA 1.275 53.354 52.037 0.071 0.000 0.638 61 A CB -0.464 18.552 19.000 0.026 0.000 0.812 61 A HN 0.492 nan 8.150 nan 0.000 0.446 62 A N -2.179 120.693 122.820 0.086 0.000 2.132 62 A HA 0.075 4.395 4.320 -0.000 0.000 0.213 62 A C 1.744 179.457 177.584 0.216 0.000 1.154 62 A CA 0.917 53.006 52.037 0.088 0.000 0.753 62 A CB -0.618 18.376 19.000 -0.010 0.000 0.826 62 A HN 0.757 nan 8.150 nan 0.000 0.469 63 W N 1.231 122.558 121.300 0.046 0.000 2.355 63 W HA -0.138 4.522 4.660 -0.000 0.000 0.309 63 W C 2.259 178.865 176.519 0.144 0.000 1.206 63 W CA 1.532 58.943 57.345 0.110 0.000 1.284 63 W CB -0.579 28.928 29.460 0.078 0.000 1.145 63 W HN 0.329 nan 8.180 nan 0.000 0.502 64 A N 0.108 122.952 122.820 0.041 0.000 2.019 64 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 64 A C 2.214 179.768 177.584 -0.051 0.000 1.164 64 A CA 1.856 53.802 52.037 -0.152 0.000 0.644 64 A CB -1.353 17.586 19.000 -0.102 0.000 0.805 64 A HN 0.389 nan 8.150 nan 0.000 0.449 65 G N -2.607 106.233 108.800 0.067 0.000 2.838 65 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.210 65 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.210 65 G C 1.313 176.321 174.900 0.180 0.000 1.153 65 G CA 0.457 45.611 45.100 0.089 0.000 0.778 65 G HN 0.646 nan 8.290 nan 0.000 0.539 66 W N 2.430 123.739 121.300 0.014 0.000 2.488 66 W HA -0.045 4.615 4.660 -0.000 0.000 0.304 66 W C 2.606 179.143 176.519 0.029 0.000 1.175 66 W CA 0.869 58.243 57.345 0.048 0.000 1.365 66 W CB 0.121 29.654 29.460 0.122 0.000 1.131 66 W HN 0.261 nan 8.180 nan 0.000 0.520 67 R N 0.496 121.009 120.500 0.021 0.000 2.241 67 R HA -0.177 4.163 4.340 -0.000 0.000 0.224 67 R C 2.051 178.256 176.300 -0.159 0.000 1.101 67 R CA 1.517 57.536 56.100 -0.134 0.000 0.995 67 R CB -1.014 29.188 30.300 -0.164 0.000 0.870 67 R HN 0.237 nan 8.270 nan 0.000 0.463 68 M N 1.011 120.540 119.600 -0.119 0.000 2.394 68 M HA 0.039 4.519 4.480 -0.000 0.000 0.264 68 M C -0.059 176.176 176.300 -0.107 0.000 1.073 68 M CA 1.090 56.331 55.300 -0.099 0.000 1.111 68 M CB 0.247 32.811 32.600 -0.060 0.000 1.401 68 M HN 0.064 nan 8.290 nan 0.000 0.448 69 K N 1.095 121.402 120.400 -0.155 0.000 2.168 69 K HA 0.107 4.427 4.320 -0.000 0.000 0.258 69 K C 0.363 176.849 176.600 -0.190 0.000 1.010 69 K CA -0.128 56.053 56.287 -0.177 0.000 0.929 69 K CB 0.756 33.097 32.500 -0.265 0.000 0.998 69 K HN 0.210 nan 8.250 nan 0.000 0.479 70 T N -1.417 113.048 114.554 -0.147 0.000 2.899 70 T HA 0.188 4.538 4.350 -0.000 0.000 0.295 70 T C 1.271 175.873 174.700 -0.164 0.000 1.033 70 T CA -0.330 61.692 62.100 -0.129 0.000 1.084 70 T CB 1.424 70.239 68.868 -0.089 0.000 0.979 70 T HN 0.567 nan 8.240 nan 0.000 0.532 71 A N 1.482 124.220 122.820 -0.135 0.000 1.978 71 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 71 A C 2.368 179.890 177.584 -0.103 0.000 1.170 71 A CA 1.853 53.814 52.037 -0.127 0.000 0.636 71 A CB -0.849 18.100 19.000 -0.086 0.000 0.810 71 A HN 0.972 nan 8.150 nan 0.000 0.448 72 K N -0.417 119.932 120.400 -0.086 0.000 2.026 72 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 72 K C 1.969 178.535 176.600 -0.057 0.000 1.048 72 K CA 1.682 57.931 56.287 -0.063 0.000 0.929 72 K CB -0.155 32.313 32.500 -0.053 0.000 0.713 72 K HN 0.631 nan 8.250 nan 0.000 0.439 73 E N -0.039 120.115 120.200 -0.077 0.000 2.072 73 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 73 E C 2.081 178.636 176.600 -0.075 0.000 0.985 73 E CA 1.012 57.373 56.400 -0.065 0.000 0.801 73 E CB 0.099 29.752 29.700 -0.078 0.000 0.750 73 E HN 0.227 nan 8.360 nan 0.000 0.452 74 R N 0.230 120.619 120.500 -0.184 0.000 2.152 74 R HA -0.092 4.247 4.340 -0.000 0.000 0.232 74 R C 2.238 178.544 176.300 0.010 0.000 1.117 74 R CA 0.961 56.931 56.100 -0.216 0.000 0.981 74 R CB -0.201 29.811 30.300 -0.481 0.000 0.870 74 R HN 0.107 nan 8.270 nan 0.000 0.451 75 A N 1.324 124.141 122.820 -0.005 0.000 1.897 75 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 75 A C 2.397 180.022 177.584 0.068 0.000 1.181 75 A CA 1.324 53.382 52.037 0.035 0.000 0.620 75 A CB -0.504 18.488 19.000 -0.013 0.000 0.821 75 A HN 0.345 nan 8.150 nan 0.000 0.443 76 A N 0.206 123.057 122.820 0.052 0.000 1.883 76 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 76 A C 2.121 179.779 177.584 0.123 0.000 1.186 76 A CA 1.678 53.758 52.037 0.072 0.000 0.624 76 A CB -0.683 18.347 19.000 0.049 0.000 0.822 76 A HN 0.499 nan 8.150 nan 0.000 0.444 77 I N -0.454 120.205 120.570 0.148 0.000 2.179 77 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 77 I C 2.355 178.638 176.117 0.277 0.000 1.088 77 I CA 1.282 62.704 61.300 0.203 0.000 1.357 77 I CB -0.362 37.790 38.000 0.253 0.000 1.051 77 I HN 0.277 nan 8.210 nan 0.000 0.409 78 L N 0.189 121.598 121.223 0.310 0.000 2.131 78 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 78 L C 2.701 179.775 176.870 0.340 0.000 1.092 78 L CA 1.137 56.220 54.840 0.405 0.000 0.759 78 L CB -0.536 41.743 42.059 0.367 0.000 0.903 78 L HN 0.223 nan 8.230 nan 0.000 0.435 79 R N 0.141 120.778 120.500 0.229 0.000 2.115 79 R HA -0.102 4.238 4.340 -0.000 0.000 0.230 79 R C 2.434 178.913 176.300 0.298 0.000 1.111 79 R CA 1.052 57.274 56.100 0.204 0.000 0.976 79 R CB 0.009 30.375 30.300 0.110 0.000 0.870 79 R HN 0.241 nan 8.270 nan 0.000 0.445 80 R N -0.795 119.860 120.500 0.258 0.000 2.073 80 R HA -0.149 4.191 4.340 -0.000 0.000 0.229 80 R C 1.913 178.383 176.300 0.284 0.000 1.120 80 R CA 1.306 57.542 56.100 0.227 0.000 0.967 80 R CB -0.499 29.900 30.300 0.166 0.000 0.862 80 R HN 0.334 nan 8.270 nan 0.000 0.436 81 W N 1.485 122.857 121.300 0.121 0.000 2.321 81 W HA -0.256 4.404 4.660 -0.000 0.000 0.306 81 W C 1.818 178.411 176.519 0.125 0.000 1.217 81 W CA 1.043 58.447 57.345 0.099 0.000 1.257 81 W CB -0.823 28.703 29.460 0.111 0.000 1.145 81 W HN 0.019 nan 8.180 nan 0.000 0.509 82 F N 1.992 121.981 119.950 0.064 0.000 2.075 82 F HA -0.242 4.285 4.527 -0.000 0.000 0.297 82 F C 2.184 177.978 175.800 -0.011 0.000 1.113 82 F CA 2.658 60.613 58.000 -0.074 0.000 1.218 82 F CB -0.778 38.202 39.000 -0.034 0.000 0.984 82 F HN -0.242 nan 8.300 nan 0.000 0.472 83 D N 0.984 121.371 120.400 -0.021 0.000 2.133 83 D HA -0.218 4.422 4.640 -0.000 0.000 0.195 83 D C 2.446 178.648 176.300 -0.163 0.000 0.997 83 D CA 1.852 55.767 54.000 -0.141 0.000 0.840 83 D CB -0.625 40.210 40.800 0.059 0.000 0.947 83 D HN 0.372 nan 8.370 nan 0.000 0.452 84 L N 0.605 121.801 121.223 -0.046 0.000 1.976 84 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 84 L C 2.718 179.550 176.870 -0.063 0.000 1.071 84 L CA 0.743 55.575 54.840 -0.014 0.000 0.746 84 L CB -0.691 41.413 42.059 0.076 0.000 0.890 84 L HN -0.090 nan 8.230 nan 0.000 0.432 85 V N 0.214 120.075 119.914 -0.088 0.000 2.439 85 V HA -0.329 3.791 4.120 -0.000 0.000 0.253 85 V C 2.399 178.381 176.094 -0.186 0.000 1.074 85 V CA 1.567 63.790 62.300 -0.128 0.000 1.076 85 V CB -0.551 31.144 31.823 -0.214 0.000 0.664 85 V HN 0.325 nan 8.190 nan 0.000 0.461 86 I N 0.358 120.734 120.570 -0.324 0.000 2.233 86 I HA -0.108 4.061 4.170 -0.000 0.000 0.243 86 I C 2.623 178.647 176.117 -0.155 0.000 1.093 86 I CA 1.835 62.956 61.300 -0.300 0.000 1.380 86 I CB -1.479 36.219 38.000 -0.503 0.000 1.067 86 I HN 0.336 nan 8.210 nan 0.000 0.413 87 A N 0.591 123.335 122.820 -0.127 0.000 2.121 87 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 87 A C 1.399 178.961 177.584 -0.036 0.000 1.154 87 A CA 1.082 53.080 52.037 -0.065 0.000 0.679 87 A CB -0.454 18.518 19.000 -0.047 0.000 0.795 87 A HN 0.473 nan 8.150 nan 0.000 0.458 88 N N -0.692 117.988 118.700 -0.034 0.000 2.401 88 N HA 0.094 4.834 4.740 -0.000 0.000 0.264 88 N C 0.806 176.315 175.510 -0.002 0.000 1.238 88 N CA 0.418 53.465 53.050 -0.005 0.000 0.889 88 N CB 0.832 39.329 38.487 0.016 0.000 1.196 88 N HN 0.323 nan 8.380 nan 0.000 0.511 89 S N 1.276 116.967 115.700 -0.015 0.000 2.355 89 S HA -0.103 4.367 4.470 -0.000 0.000 0.222 89 S C 1.282 175.889 174.600 0.012 0.000 1.031 89 S CA 1.211 59.407 58.200 -0.006 0.000 0.993 89 S CB 0.157 63.347 63.200 -0.017 0.000 0.859 89 S HN 0.214 nan 8.310 nan 0.000 0.453 90 D N 1.511 121.917 120.400 0.010 0.000 2.116 90 D HA -0.115 4.525 4.640 -0.000 0.000 0.193 90 D C 1.628 177.939 176.300 0.017 0.000 0.998 90 D CA 1.297 55.306 54.000 0.014 0.000 0.836 90 D CB -0.687 40.119 40.800 0.010 0.000 0.951 90 D HN 0.405 nan 8.370 nan 0.000 0.449 91 D N 0.350 120.759 120.400 0.015 0.000 2.084 91 D HA -0.083 4.557 4.640 -0.000 0.000 0.194 91 D C 2.444 178.759 176.300 0.026 0.000 0.990 91 D CA 0.413 54.422 54.000 0.015 0.000 0.826 91 D CB -0.462 40.348 40.800 0.017 0.000 0.971 91 D HN 0.194 nan 8.370 nan 0.000 0.453 92 L N 0.530 121.776 121.223 0.038 0.000 2.043 92 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 92 L C 2.459 179.365 176.870 0.059 0.000 1.075 92 L CA 1.418 56.291 54.840 0.056 0.000 0.752 92 L CB -0.438 41.657 42.059 0.060 0.000 0.891 92 L HN -0.003 nan 8.230 nan 0.000 0.432 93 A N -0.549 122.302 122.820 0.052 0.000 1.968 93 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 93 A C 2.133 179.746 177.584 0.048 0.000 1.169 93 A CA 0.982 53.054 52.037 0.058 0.000 0.638 93 A CB -0.439 18.594 19.000 0.055 0.000 0.812 93 A HN 0.292 nan 8.150 nan 0.000 0.446 94 L N 0.437 121.680 121.223 0.033 0.000 1.961 94 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 94 L C 2.216 179.098 176.870 0.020 0.000 1.072 94 L CA 1.979 56.832 54.840 0.022 0.000 0.749 94 L CB -0.796 41.267 42.059 0.007 0.000 0.889 94 L HN 0.431 nan 8.230 nan 0.000 0.432 95 I N -0.722 119.857 120.570 0.014 0.000 2.113 95 I HA -0.391 3.779 4.170 -0.000 0.000 0.242 95 I C 2.561 178.715 176.117 0.062 0.000 1.057 95 I CA 2.045 63.355 61.300 0.017 0.000 1.314 95 I CB -0.460 37.557 38.000 0.029 0.000 1.022 95 I HN 0.363 nan 8.210 nan 0.000 0.408 96 L N -0.267 121.003 121.223 0.079 0.000 2.141 96 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 96 L C 2.519 179.438 176.870 0.082 0.000 1.094 96 L CA 1.551 56.449 54.840 0.097 0.000 0.763 96 L CB -0.270 41.853 42.059 0.106 0.000 0.908 96 L HN 0.216 nan 8.230 nan 0.000 0.437 97 T N -1.227 113.365 114.554 0.063 0.000 2.770 97 T HA -0.153 4.196 4.350 -0.000 0.000 0.263 97 T C 1.665 176.393 174.700 0.047 0.000 1.039 97 T CA 1.849 63.981 62.100 0.052 0.000 1.142 97 T CB -0.224 68.672 68.868 0.047 0.000 0.868 97 T HN 0.425 nan 8.240 nan 0.000 0.435 98 T N 1.612 116.189 114.554 0.039 0.000 2.897 98 T HA -0.122 4.228 4.350 -0.000 0.000 0.271 98 T C 1.698 176.427 174.700 0.047 0.000 1.084 98 T CA 1.424 63.541 62.100 0.027 0.000 1.123 98 T CB -0.101 68.760 68.868 -0.011 0.000 0.865 98 T HN 0.644 nan 8.240 nan 0.000 0.496 99 E N -0.801 119.446 120.200 0.077 0.000 2.474 99 E HA 0.080 4.430 4.350 -0.000 0.000 0.215 99 E C 2.011 178.670 176.600 0.098 0.000 0.867 99 E CA -0.108 56.363 56.400 0.119 0.000 1.135 99 E CB 0.158 29.985 29.700 0.212 0.000 1.147 99 E HN 0.169 nan 8.360 nan 0.000 0.534 100 Q N 0.023 119.873 119.800 0.084 0.000 2.387 100 Q HA 0.128 4.467 4.340 -0.000 0.000 0.212 100 Q C 1.211 177.226 176.000 0.024 0.000 0.925 100 Q CA 1.678 57.527 55.803 0.076 0.000 0.901 100 Q CB 1.212 30.012 28.738 0.103 0.000 1.020 100 Q HN 0.442 nan 8.270 nan 0.000 0.545 101 G N 1.489 110.300 108.800 0.018 0.000 2.278 101 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.210 101 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.210 101 G C -0.032 174.859 174.900 -0.014 0.000 1.000 101 G CA 0.196 45.285 45.100 -0.019 0.000 0.635 101 G HN 0.387 nan 8.290 nan 0.000 0.495 102 K N 2.105 122.507 120.400 0.005 0.000 2.382 102 K HA 0.522 4.842 4.320 -0.000 0.000 0.275 102 K C -2.064 174.557 176.600 0.035 0.000 1.009 102 K CA -0.959 55.336 56.287 0.013 0.000 0.970 102 K CB 0.592 33.100 32.500 0.013 0.000 0.934 102 K HN 0.180 nan 8.250 nan 0.000 0.479 103 P HA -0.139 nan 4.420 nan 0.000 0.270 103 P C 0.655 177.985 177.300 0.051 0.000 1.221 103 P CA -0.053 63.077 63.100 0.049 0.000 0.788 103 P CB 0.494 32.223 31.700 0.049 0.000 0.904 104 L N 0.478 121.729 121.223 0.048 0.000 2.131 104 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 104 L C 2.459 179.358 176.870 0.049 0.000 1.092 104 L CA 2.007 56.875 54.840 0.046 0.000 0.759 104 L CB -0.900 41.181 42.059 0.038 0.000 0.903 104 L HN 0.427 nan 8.230 nan 0.000 0.435 105 A N -0.271 122.577 122.820 0.046 0.000 1.855 105 A HA -0.210 4.109 4.320 -0.000 0.000 0.215 105 A C 2.114 179.734 177.584 0.059 0.000 1.191 105 A CA 1.320 53.385 52.037 0.047 0.000 0.613 105 A CB -0.468 18.556 19.000 0.040 0.000 0.829 105 A HN 0.362 nan 8.150 nan 0.000 0.442 106 E N -0.479 119.759 120.200 0.064 0.000 2.209 106 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 106 E C 2.168 178.834 176.600 0.109 0.000 0.993 106 E CA 0.886 57.336 56.400 0.083 0.000 0.819 106 E CB -0.180 29.564 29.700 0.074 0.000 0.745 106 E HN 0.616 nan 8.360 nan 0.000 0.477 107 A N 1.087 123.963 122.820 0.093 0.000 1.903 107 A HA -0.103 4.217 4.320 -0.000 0.000 0.213 107 A C 1.923 179.569 177.584 0.104 0.000 1.185 107 A CA 0.891 52.992 52.037 0.106 0.000 0.628 107 A CB -0.083 18.967 19.000 0.083 0.000 0.830 107 A HN 0.003 nan 8.150 nan 0.000 0.446 108 K N -0.500 119.948 120.400 0.079 0.000 2.097 108 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 108 K C 1.805 178.454 176.600 0.082 0.000 1.049 108 K CA 1.085 57.413 56.287 0.068 0.000 0.933 108 K CB -0.326 32.204 32.500 0.050 0.000 0.717 108 K HN 0.461 nan 8.250 nan 0.000 0.442 109 G N 0.366 109.220 108.800 0.090 0.000 2.744 109 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.211 109 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.211 109 G C 1.097 176.090 174.900 0.155 0.000 1.143 109 G CA 0.119 45.279 45.100 0.099 0.000 0.788 109 G HN 0.289 nan 8.290 nan 0.000 0.534 110 E N -0.307 120.005 120.200 0.187 0.000 2.400 110 E HA 0.041 4.390 4.350 -0.000 0.000 0.195 110 E C 1.890 178.614 176.600 0.206 0.000 1.012 110 E CA -0.184 56.380 56.400 0.274 0.000 0.875 110 E CB 0.167 30.062 29.700 0.324 0.000 0.859 110 E HN 0.251 nan 8.360 nan 0.000 0.498 111 I N 1.061 121.713 120.570 0.137 0.000 2.296 111 I HA -0.084 4.086 4.170 -0.000 0.000 0.242 111 I C 2.526 178.682 176.117 0.066 0.000 1.087 111 I CA 0.992 62.340 61.300 0.079 0.000 1.393 111 I CB -1.522 36.508 38.000 0.050 0.000 1.093 111 I HN 0.016 nan 8.210 nan 0.000 0.421 112 A N 0.328 123.199 122.820 0.085 0.000 1.892 112 A HA -0.312 4.008 4.320 -0.000 0.000 0.218 112 A C 2.398 180.072 177.584 0.149 0.000 1.188 112 A CA 2.004 54.097 52.037 0.093 0.000 0.631 112 A CB -1.397 17.657 19.000 0.089 0.000 0.822 112 A HN 0.518 nan 8.150 nan 0.000 0.447 113 Y N 0.661 120.991 120.300 0.048 0.000 2.333 113 Y HA -0.013 4.537 4.550 -0.000 0.000 0.290 113 Y C 2.441 178.448 175.900 0.178 0.000 1.144 113 Y CA 0.886 59.026 58.100 0.067 0.000 1.228 113 Y CB -0.491 37.980 38.460 0.018 0.000 0.985 113 Y HN 0.303 nan 8.280 nan 0.000 0.542 114 A N 0.704 123.501 122.820 -0.039 0.000 1.872 114 A HA 0.002 4.322 4.320 -0.000 0.000 0.214 114 A C 2.470 180.045 177.584 -0.015 0.000 1.187 114 A CA 1.610 53.583 52.037 -0.107 0.000 0.614 114 A CB -1.475 17.476 19.000 -0.081 0.000 0.826 114 A HN 0.583 nan 8.150 nan 0.000 0.442 115 A N 0.540 123.371 122.820 0.018 0.000 1.908 115 A HA -0.133 4.186 4.320 -0.000 0.000 0.218 115 A C 2.496 180.253 177.584 0.288 0.000 1.181 115 A CA 2.473 54.571 52.037 0.101 0.000 0.627 115 A CB -1.042 17.969 19.000 0.018 0.000 0.818 115 A HN 1.041 nan 8.150 nan 0.000 0.445 116 S N -1.383 114.425 115.700 0.181 0.000 2.419 116 S HA -0.104 4.366 4.470 -0.000 0.000 0.233 116 S C 1.652 176.225 174.600 -0.045 0.000 1.016 116 S CA 1.264 59.498 58.200 0.057 0.000 0.974 116 S CB -0.731 62.454 63.200 -0.026 0.000 0.786 116 S HN 0.368 nan 8.310 nan 0.000 0.492 117 F N 1.478 121.399 119.950 -0.049 0.000 2.234 117 F HA 0.230 4.757 4.527 -0.000 0.000 0.299 117 F C 2.024 177.930 175.800 0.178 0.000 1.087 117 F CA 0.649 58.673 58.000 0.041 0.000 1.340 117 F CB -0.304 38.640 39.000 -0.094 0.000 1.031 117 F HN 0.197 nan 8.300 nan 0.000 0.500 118 I N -0.504 120.174 120.570 0.179 0.000 2.193 118 I HA -0.230 3.940 4.170 -0.000 0.000 0.240 118 I C 2.464 178.628 176.117 0.079 0.000 1.084 118 I CA 1.275 62.614 61.300 0.064 0.000 1.365 118 I CB -0.500 37.369 38.000 -0.219 0.000 1.064 118 I HN 0.056 nan 8.210 nan 0.000 0.410 119 E N 0.852 121.004 120.200 -0.080 0.000 2.070 119 E HA -0.298 4.052 4.350 -0.000 0.000 0.197 119 E C 2.149 178.665 176.600 -0.140 0.000 1.004 119 E CA 1.801 57.976 56.400 -0.375 0.000 0.805 119 E CB -0.272 28.927 29.700 -0.835 0.000 0.744 119 E HN 0.608 nan 8.360 nan 0.000 0.451 120 W N 0.181 121.336 121.300 -0.242 0.000 2.358 120 W HA -0.203 4.457 4.660 -0.000 0.000 0.303 120 W C 1.251 177.603 176.519 -0.279 0.000 1.208 120 W CA 0.934 58.095 57.345 -0.307 0.000 1.274 120 W CB -0.400 28.786 29.460 -0.457 0.000 1.138 120 W HN 0.094 nan 8.180 nan 0.000 0.515 121 F N 0.981 120.983 119.950 0.086 0.000 2.661 121 F HA 0.068 4.595 4.527 -0.000 0.000 0.298 121 F C 2.530 178.310 175.800 -0.032 0.000 1.137 121 F CA 1.252 59.268 58.000 0.025 0.000 1.454 121 F CB -0.960 38.142 39.000 0.169 0.000 1.103 121 F HN -0.099 nan 8.300 nan 0.000 0.577 122 A N 0.051 122.922 122.820 0.085 0.000 1.929 122 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 122 A C 2.071 179.605 177.584 -0.082 0.000 1.176 122 A CA 1.535 53.590 52.037 0.030 0.000 0.628 122 A CB -0.428 18.581 19.000 0.014 0.000 0.816 122 A HN 0.401 nan 8.150 nan 0.000 0.444 123 E N -0.567 119.506 120.200 -0.212 0.000 2.122 123 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 123 E C 1.803 178.194 176.600 -0.348 0.000 0.977 123 E CA 0.573 56.800 56.400 -0.290 0.000 0.820 123 E CB -0.109 29.368 29.700 -0.373 0.000 0.770 123 E HN 0.376 nan 8.360 nan 0.000 0.462 124 E N 0.669 120.574 120.200 -0.492 0.000 2.209 124 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 124 E C 2.100 178.628 176.600 -0.120 0.000 0.993 124 E CA 1.030 57.203 56.400 -0.378 0.000 0.819 124 E CB -0.378 29.069 29.700 -0.422 0.000 0.745 124 E HN 0.375 nan 8.360 nan 0.000 0.477 125 G N 1.347 110.112 108.800 -0.058 0.000 2.418 125 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.217 125 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.217 125 G C 1.429 176.302 174.900 -0.045 0.000 1.158 125 G CA 0.552 45.649 45.100 -0.005 0.000 0.771 125 G HN 0.261 nan 8.290 nan 0.000 0.545 126 K N -0.077 120.275 120.400 -0.080 0.000 2.574 126 K HA 0.081 4.401 4.320 -0.000 0.000 0.193 126 K C 1.816 178.368 176.600 -0.081 0.000 1.035 126 K CA 0.377 56.615 56.287 -0.081 0.000 0.982 126 K CB 0.123 32.568 32.500 -0.093 0.000 0.795 126 K HN 0.191 nan 8.250 nan 0.000 0.491 127 R N 0.060 120.508 120.500 -0.086 0.000 2.509 127 R HA 0.125 4.465 4.340 -0.000 0.000 0.297 127 R C -0.363 175.906 176.300 -0.051 0.000 0.951 127 R CA -0.162 55.886 56.100 -0.088 0.000 1.103 127 R CB 1.085 31.301 30.300 -0.141 0.000 1.283 127 R HN -0.134 nan 8.270 nan 0.000 0.534 128 V N 2.520 122.423 119.914 -0.018 0.000 2.442 128 V HA 0.060 4.180 4.120 -0.000 0.000 0.272 128 V C 0.403 176.501 176.094 0.007 0.000 0.989 128 V CA 0.207 62.519 62.300 0.019 0.000 1.123 128 V CB 0.060 31.913 31.823 0.050 0.000 1.008 128 V HN 0.215 nan 8.190 nan 0.000 0.469 129 A N 4.774 127.595 122.820 0.003 0.000 2.340 129 A HA 0.910 5.230 4.320 -0.000 0.000 0.331 129 A C 0.523 178.114 177.584 0.011 0.000 1.140 129 A CA 0.099 52.133 52.037 -0.005 0.000 0.801 129 A CB 1.554 20.538 19.000 -0.028 0.000 1.234 129 A HN 0.817 nan 8.150 nan 0.000 0.469 130 G N -0.291 108.516 108.800 0.011 0.000 2.890 130 G HA2 0.633 4.592 3.960 -0.000 0.000 0.189 130 G HA3 0.633 4.592 3.960 -0.000 0.000 0.189 130 G C -1.179 173.730 174.900 0.016 0.000 1.342 130 G CA -0.446 44.668 45.100 0.023 0.000 1.026 130 G HN 0.661 nan 8.290 nan 0.000 0.579 131 D N 0.196 120.611 120.400 0.025 0.000 2.964 131 D HA 0.372 5.012 4.640 -0.000 0.000 0.234 131 D C -0.746 175.571 176.300 0.028 0.000 1.223 131 D CA -0.204 53.808 54.000 0.020 0.000 0.889 131 D CB 1.891 42.702 40.800 0.018 0.000 1.609 131 D HN 0.496 nan 8.370 nan 0.000 0.523 132 T N -0.105 114.460 114.554 0.019 0.000 2.749 132 T HA 0.677 5.027 4.350 -0.000 0.000 0.287 132 T C 0.023 174.733 174.700 0.017 0.000 0.970 132 T CA -0.617 61.497 62.100 0.024 0.000 0.980 132 T CB 0.733 69.611 68.868 0.017 0.000 0.924 132 T HN 0.219 nan 8.240 nan 0.000 0.456 133 L N 3.504 124.740 121.223 0.022 0.000 2.333 133 L HA 0.579 4.918 4.340 -0.000 0.000 0.269 133 L C -2.300 174.577 176.870 0.012 0.000 1.010 133 L CA -2.844 52.001 54.840 0.009 0.000 0.818 133 L CB 1.881 43.938 42.059 -0.004 0.000 1.306 133 L HN 0.440 nan 8.230 nan 0.000 0.430 134 P HA 0.054 nan 4.420 nan 0.000 0.271 134 P C -0.279 177.026 177.300 0.008 0.000 1.233 134 P CA -0.095 63.009 63.100 0.006 0.000 0.764 134 P CB 0.638 32.338 31.700 0.001 0.000 0.825 135 T N 4.261 118.825 114.554 0.017 0.000 2.926 135 T HA 0.159 4.508 4.350 -0.000 0.000 0.307 135 T C -0.978 173.731 174.700 0.014 0.000 1.059 135 T CA -1.155 60.959 62.100 0.023 0.000 1.122 135 T CB -0.001 68.886 68.868 0.032 0.000 0.972 135 T HN 0.325 nan 8.240 nan 0.000 0.545 136 P HA 0.239 nan 4.420 nan 0.000 0.251 136 P C -0.400 176.909 177.300 0.015 0.000 1.223 136 P CA 0.285 63.391 63.100 0.010 0.000 0.796 136 P CB 0.348 32.052 31.700 0.006 0.000 1.068 137 D N -0.123 120.290 120.400 0.022 0.000 2.575 137 D HA 0.370 5.009 4.640 -0.000 0.000 0.250 137 D C 0.838 177.150 176.300 0.021 0.000 1.279 137 D CA -0.696 53.316 54.000 0.021 0.000 0.925 137 D CB 1.764 42.580 40.800 0.027 0.000 1.261 137 D HN -0.150 nan 8.370 nan 0.000 0.567 138 A N 3.975 126.804 122.820 0.015 0.000 2.139 138 A HA -0.210 4.110 4.320 -0.000 0.000 0.221 138 A C 1.494 179.086 177.584 0.013 0.000 1.159 138 A CA 1.156 53.201 52.037 0.013 0.000 0.662 138 A CB -0.296 18.709 19.000 0.009 0.000 0.796 138 A HN 0.556 nan 8.150 nan 0.000 0.463 139 N N -0.524 118.185 118.700 0.014 0.000 2.412 139 N HA 0.082 4.822 4.740 -0.000 0.000 0.184 139 N C 0.061 175.581 175.510 0.016 0.000 1.101 139 N CA 0.681 53.739 53.050 0.013 0.000 0.881 139 N CB 0.171 38.664 38.487 0.011 0.000 0.969 139 N HN 0.544 nan 8.380 nan 0.000 0.459 140 K N -0.210 120.205 120.400 0.024 0.000 2.350 140 K HA 0.560 4.880 4.320 -0.000 0.000 0.241 140 K C -0.753 175.872 176.600 0.041 0.000 0.994 140 K CA -0.789 55.518 56.287 0.034 0.000 0.839 140 K CB 1.934 34.465 32.500 0.052 0.000 1.244 140 K HN -0.268 nan 8.250 nan 0.000 0.443 141 R N 1.375 121.904 120.500 0.048 0.000 2.533 141 R HA 0.428 4.768 4.340 -0.000 0.000 0.288 141 R C -1.546 174.805 176.300 0.086 0.000 1.039 141 R CA -0.410 55.721 56.100 0.052 0.000 0.909 141 R CB 0.885 31.202 30.300 0.029 0.000 1.195 141 R HN 0.540 nan 8.270 nan 0.000 0.438 142 I N 3.885 124.523 120.570 0.113 0.000 2.307 142 I HA 0.368 4.538 4.170 -0.000 0.000 0.289 142 I C -0.503 175.697 176.117 0.138 0.000 1.021 142 I CA -0.665 60.752 61.300 0.196 0.000 1.224 142 I CB 1.459 39.563 38.000 0.174 0.000 1.376 142 I HN 0.142 nan 8.210 nan 0.000 0.470 143 V N 7.391 127.393 119.914 0.146 0.000 2.495 143 V HA 0.450 4.570 4.120 -0.000 0.000 0.298 143 V C -0.171 176.004 176.094 0.135 0.000 1.031 143 V CA -0.720 61.638 62.300 0.097 0.000 0.871 143 V CB 2.212 34.063 31.823 0.047 0.000 0.988 143 V HN 0.336 nan 8.190 nan 0.000 0.432 144 V N 5.702 125.679 119.914 0.105 0.000 2.448 144 V HA 0.650 4.769 4.120 -0.000 0.000 0.295 144 V C -0.216 175.919 176.094 0.068 0.000 1.025 144 V CA -0.471 61.894 62.300 0.108 0.000 0.859 144 V CB 1.974 33.850 31.823 0.088 0.000 0.988 144 V HN 0.766 nan 8.190 nan 0.000 0.431 145 V N 2.551 122.505 119.914 0.066 0.000 2.960 145 V HA 0.737 4.856 4.120 -0.000 0.000 0.315 145 V C -0.683 175.445 176.094 0.057 0.000 1.087 145 V CA -1.081 61.247 62.300 0.047 0.000 0.982 145 V CB 2.215 34.057 31.823 0.031 0.000 1.039 145 V HN 0.760 nan 8.190 nan 0.000 0.437 146 K N 1.909 122.340 120.400 0.052 0.000 2.270 146 K HA 0.640 4.960 4.320 -0.000 0.000 0.255 146 K C -0.896 175.746 176.600 0.069 0.000 0.936 146 K CA -0.521 55.806 56.287 0.068 0.000 0.809 146 K CB 2.148 34.691 32.500 0.072 0.000 1.131 146 K HN 0.992 nan 8.250 nan 0.000 0.427 147 E N 2.309 122.565 120.200 0.092 0.000 2.369 147 E HA 0.431 4.781 4.350 -0.000 0.000 0.270 147 E C -2.815 173.890 176.600 0.176 0.000 0.909 147 E CA -2.691 53.775 56.400 0.110 0.000 0.775 147 E CB 1.528 31.280 29.700 0.086 0.000 1.270 147 E HN 0.170 nan 8.360 nan 0.000 0.445 148 P HA -0.060 nan 4.420 nan 0.000 0.264 148 P C 0.481 178.007 177.300 0.376 0.000 1.183 148 P CA 0.271 63.575 63.100 0.340 0.000 0.763 148 P CB 0.864 32.876 31.700 0.519 0.000 0.807 149 I N 1.492 122.201 120.570 0.233 0.000 2.315 149 I HA -0.056 4.114 4.170 -0.000 0.000 0.248 149 I C 1.078 177.211 176.117 0.027 0.000 1.117 149 I CA 2.067 63.449 61.300 0.137 0.000 1.404 149 I CB -0.289 37.747 38.000 0.059 0.000 1.071 149 I HN 0.706 nan 8.210 nan 0.000 0.419 150 G N -0.833 107.814 108.800 -0.255 0.000 2.288 150 G HA2 -0.017 3.942 3.960 -0.000 0.000 0.227 150 G HA3 -0.017 3.942 3.960 -0.000 0.000 0.227 150 G C -1.078 173.251 174.900 -0.953 0.000 1.339 150 G CA -0.244 44.184 45.100 -1.119 0.000 1.057 150 G HN -0.057 nan 8.290 nan 0.000 0.470 151 V N 0.784 120.246 119.914 -0.754 0.000 2.439 151 V HA 0.401 4.521 4.120 -0.000 0.000 0.271 151 V C 0.740 176.696 176.094 -0.230 0.000 1.040 151 V CA -0.230 61.810 62.300 -0.433 0.000 1.002 151 V CB 0.109 31.758 31.823 -0.291 0.000 1.000 151 V HN 0.822 nan 8.190 nan 0.000 0.477 152 C N 4.133 123.346 119.300 -0.144 0.000 2.345 152 C HA 0.981 5.440 4.460 -0.000 0.000 0.370 152 C C 0.564 175.545 174.990 -0.016 0.000 1.209 152 C CA -0.344 58.658 59.018 -0.027 0.000 2.133 152 C CB 1.327 29.126 27.740 0.098 0.000 2.293 152 C HN 1.034 nan 8.230 nan 0.000 0.544 153 A N 0.421 123.259 122.820 0.031 0.000 2.574 153 A HA 0.889 5.209 4.320 -0.000 0.000 0.297 153 A C -1.255 176.371 177.584 0.070 0.000 1.062 153 A CA -0.092 51.962 52.037 0.029 0.000 0.686 153 A CB 1.074 20.079 19.000 0.008 0.000 1.285 153 A HN 1.651 nan 8.150 nan 0.000 0.403 154 A N 1.198 124.057 122.820 0.065 0.000 2.455 154 A HA 0.795 5.115 4.320 -0.000 0.000 0.300 154 A C -1.285 176.349 177.584 0.083 0.000 1.040 154 A CA -0.290 51.796 52.037 0.082 0.000 0.697 154 A CB 0.897 19.937 19.000 0.065 0.000 1.265 154 A HN 0.866 nan 8.150 nan 0.000 0.407 155 I N 2.237 122.876 120.570 0.116 0.000 2.410 155 I HA 0.454 4.624 4.170 -0.000 0.000 0.286 155 I C 0.202 176.349 176.117 0.049 0.000 1.009 155 I CA -0.145 61.237 61.300 0.136 0.000 1.111 155 I CB 2.414 40.586 38.000 0.286 0.000 1.262 155 I HN 0.737 nan 8.210 nan 0.000 0.443 156 T N 4.344 118.913 114.554 0.024 0.000 2.856 156 T HA 0.689 5.039 4.350 -0.000 0.000 0.283 156 T C -2.650 172.031 174.700 -0.031 0.000 1.008 156 T CA -2.063 60.018 62.100 -0.033 0.000 0.997 156 T CB 2.153 71.016 68.868 -0.007 0.000 0.992 156 T HN 0.175 nan 8.240 nan 0.000 0.454 157 P HA 0.274 nan 4.420 nan 0.000 0.302 157 P C 0.803 178.073 177.300 -0.049 0.000 1.307 157 P CA -0.782 62.234 63.100 -0.140 0.000 0.754 157 P CB 0.780 32.275 31.700 -0.341 0.000 1.298 158 W N 0.255 121.562 121.300 0.011 0.000 3.077 158 W HA 0.030 4.690 4.660 -0.000 0.000 0.266 158 W C 1.102 177.610 176.519 -0.019 0.000 1.300 158 W CA 0.259 57.610 57.345 0.010 0.000 1.586 158 W CB -1.552 27.913 29.460 0.009 0.000 1.103 158 W HN 0.230 nan 8.180 nan 0.000 0.652 159 N N 2.035 120.427 118.700 -0.512 0.000 2.106 159 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 159 N C -0.154 175.051 175.510 -0.508 0.000 1.029 159 N CA 0.990 53.714 53.050 -0.543 0.000 0.848 159 N CB -1.176 36.849 38.487 -0.770 0.000 1.007 159 N HN 0.035 nan 8.380 nan 0.000 0.423 160 F N 0.835 120.747 119.950 -0.063 0.000 2.366 160 F HA 0.440 4.967 4.527 -0.000 0.000 0.357 160 F C -1.757 174.049 175.800 0.011 0.000 1.107 160 F CA -2.349 55.652 58.000 0.002 0.000 1.208 160 F CB 1.999 41.001 39.000 0.002 0.000 1.464 160 F HN -0.095 nan 8.300 nan 0.000 0.501 161 P HA -0.130 nan 4.420 nan 0.000 0.225 161 P C 1.099 178.474 177.300 0.124 0.000 1.148 161 P CA 1.140 64.324 63.100 0.140 0.000 0.779 161 P CB 0.438 32.228 31.700 0.149 0.000 0.780 162 A N -0.563 122.338 122.820 0.135 0.000 1.944 162 A HA 0.376 4.696 4.320 -0.000 0.000 0.207 162 A C 2.208 179.803 177.584 0.018 0.000 1.265 162 A CA 0.857 52.949 52.037 0.091 0.000 0.712 162 A CB -1.232 17.828 19.000 0.100 0.000 0.915 162 A HN 0.093 nan 8.150 nan 0.000 0.470 163 A N 0.032 122.860 122.820 0.012 0.000 1.873 163 A HA -0.200 4.119 4.320 -0.000 0.000 0.218 163 A C 2.162 179.562 177.584 -0.306 0.000 1.193 163 A CA 2.191 54.103 52.037 -0.207 0.000 0.629 163 A CB -0.658 18.226 19.000 -0.193 0.000 0.826 163 A HN 0.413 nan 8.150 nan 0.000 0.447 164 M N -1.252 118.256 119.600 -0.154 0.000 2.195 164 M HA -0.148 4.332 4.480 -0.000 0.000 0.260 164 M C 2.075 178.288 176.300 -0.145 0.000 1.066 164 M CA 1.273 56.473 55.300 -0.167 0.000 1.089 164 M CB -1.218 31.342 32.600 -0.066 0.000 1.377 164 M HN 0.380 nan 8.290 nan 0.000 0.411 165 I N 0.557 121.082 120.570 -0.075 0.000 2.133 165 I HA -0.180 3.990 4.170 -0.000 0.000 0.238 165 I C 2.636 178.733 176.117 -0.034 0.000 1.074 165 I CA 1.654 62.948 61.300 -0.009 0.000 1.342 165 I CB -0.807 37.240 38.000 0.079 0.000 1.053 165 I HN 0.214 nan 8.210 nan 0.000 0.404 166 A N 0.053 122.813 122.820 -0.101 0.000 1.972 166 A HA -0.212 4.107 4.320 -0.000 0.000 0.219 166 A C 2.370 179.817 177.584 -0.228 0.000 1.169 166 A CA 1.506 53.452 52.037 -0.151 0.000 0.635 166 A CB -0.671 18.206 19.000 -0.204 0.000 0.810 166 A HN 0.360 nan 8.150 nan 0.000 0.446 167 R N -0.793 119.411 120.500 -0.493 0.000 2.241 167 R HA -0.050 4.289 4.340 -0.000 0.000 0.224 167 R C 1.524 177.624 176.300 -0.333 0.000 1.101 167 R CA 1.433 57.156 56.100 -0.630 0.000 0.995 167 R CB -0.074 29.734 30.300 -0.820 0.000 0.870 167 R HN 0.492 nan 8.270 nan 0.000 0.463 168 K N -1.155 119.099 120.400 -0.244 0.000 2.474 168 K HA 0.124 4.443 4.320 -0.000 0.000 0.202 168 K C 1.526 177.979 176.600 -0.244 0.000 1.248 168 K CA 0.121 56.294 56.287 -0.190 0.000 0.946 168 K CB 0.968 33.431 32.500 -0.063 0.000 1.102 168 K HN -0.080 nan 8.250 nan 0.000 0.541 169 V N 0.588 120.436 119.914 -0.110 0.000 2.825 169 V HA -0.008 4.111 4.120 -0.000 0.000 0.246 169 V C 2.159 178.269 176.094 0.027 0.000 1.068 169 V CA 1.730 64.025 62.300 -0.008 0.000 1.088 169 V CB -0.104 31.833 31.823 0.189 0.000 0.733 169 V HN 0.386 nan 8.190 nan 0.000 0.468 170 G N 2.006 110.817 108.800 0.018 0.000 2.514 170 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 170 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 170 G C 0.095 174.864 174.900 -0.219 0.000 1.198 170 G CA 1.390 46.511 45.100 0.036 0.000 0.780 170 G HN 0.534 nan 8.290 nan 0.000 0.565 171 P HA -0.067 nan 4.420 nan 0.000 0.215 171 P C 2.049 179.040 177.300 -0.516 0.000 1.153 171 P CA 2.167 64.752 63.100 -0.858 0.000 0.853 171 P CB -0.229 30.745 31.700 -1.209 0.000 0.788 172 A N -0.611 121.779 122.820 -0.718 0.000 1.930 172 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 172 A C 2.249 179.870 177.584 0.060 0.000 1.175 172 A CA 1.335 53.190 52.037 -0.303 0.000 0.627 172 A CB -1.532 17.308 19.000 -0.266 0.000 0.815 172 A HN 0.086 nan 8.150 nan 0.000 0.443 173 L N -0.579 120.712 121.223 0.114 0.000 2.109 173 L HA -0.018 4.321 4.340 -0.000 0.000 0.207 173 L C 2.933 180.078 176.870 0.459 0.000 1.086 173 L CA 1.638 56.735 54.840 0.428 0.000 0.760 173 L CB -0.660 41.614 42.059 0.358 0.000 0.910 173 L HN 0.373 nan 8.230 nan 0.000 0.437 174 A N -0.629 122.342 122.820 0.252 0.000 1.902 174 A HA -0.126 4.193 4.320 -0.000 0.000 0.217 174 A C 2.350 180.007 177.584 0.121 0.000 1.181 174 A CA 1.577 53.721 52.037 0.179 0.000 0.623 174 A CB -0.886 18.238 19.000 0.207 0.000 0.818 174 A HN 0.360 nan 8.150 nan 0.000 0.443 175 A N -1.890 121.023 122.820 0.154 0.000 2.209 175 A HA 0.366 4.686 4.320 -0.000 0.000 0.212 175 A C 1.829 179.518 177.584 0.174 0.000 1.158 175 A CA 1.391 53.524 52.037 0.161 0.000 0.742 175 A CB -0.972 18.153 19.000 0.208 0.000 0.790 175 A HN 1.959 nan 8.150 nan 0.000 0.472 176 G N -2.534 106.383 108.800 0.196 0.000 2.141 176 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.231 176 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.231 176 G C 0.126 175.414 174.900 0.647 0.000 0.984 176 G CA -0.004 45.216 45.100 0.200 0.000 0.660 176 G HN 0.598 nan 8.290 nan 0.000 0.525 177 C N 1.868 121.494 119.300 0.542 0.000 2.364 177 C HA 0.810 5.269 4.460 -0.000 0.000 0.356 177 C C -1.412 173.705 174.990 0.212 0.000 1.201 177 C CA -1.142 58.075 59.018 0.332 0.000 2.227 177 C CB 1.610 29.437 27.740 0.145 0.000 2.387 177 C HN 0.453 nan 8.230 nan 0.000 0.546 178 P HA 0.679 nan 4.420 nan 0.000 0.285 178 P C -1.241 175.975 177.300 -0.140 0.000 1.280 178 P CA -0.487 62.520 63.100 -0.155 0.000 0.862 178 P CB 1.557 33.166 31.700 -0.152 0.000 1.153 179 I N 0.064 120.548 120.570 -0.144 0.000 2.692 179 I HA 0.325 4.494 4.170 -0.000 0.000 0.293 179 I C -1.517 174.546 176.117 -0.090 0.000 1.200 179 I CA -1.175 60.068 61.300 -0.095 0.000 1.036 179 I CB 2.245 40.206 38.000 -0.065 0.000 1.258 179 I HN -0.061 nan 8.210 nan 0.000 0.421 180 V N 7.540 127.417 119.914 -0.062 0.000 2.370 180 V HA 0.428 4.548 4.120 -0.000 0.000 0.283 180 V C -0.252 175.833 176.094 -0.015 0.000 1.023 180 V CA -0.505 61.766 62.300 -0.049 0.000 0.857 180 V CB 1.518 33.311 31.823 -0.050 0.000 0.985 180 V HN 0.430 nan 8.190 nan 0.000 0.443 181 V N 4.888 124.800 119.914 -0.004 0.000 2.483 181 V HA 0.511 4.631 4.120 -0.000 0.000 0.295 181 V C 0.028 176.142 176.094 0.032 0.000 1.035 181 V CA -0.892 61.421 62.300 0.021 0.000 0.896 181 V CB 1.864 33.704 31.823 0.027 0.000 0.986 181 V HN 0.809 nan 8.190 nan 0.000 0.447 182 K N 6.318 126.746 120.400 0.048 0.000 2.521 182 K HA 0.440 4.760 4.320 -0.000 0.000 0.248 182 K C -2.708 173.934 176.600 0.071 0.000 0.978 182 K CA -1.751 54.572 56.287 0.059 0.000 0.947 182 K CB 2.072 34.609 32.500 0.061 0.000 1.165 182 K HN 0.432 nan 8.250 nan 0.000 0.445 183 P HA 0.077 nan 4.420 nan 0.000 0.274 183 P C -0.544 176.815 177.300 0.098 0.000 1.246 183 P CA -0.405 62.742 63.100 0.078 0.000 0.795 183 P CB 0.712 32.455 31.700 0.072 0.000 1.006 184 A N 0.634 123.525 122.820 0.118 0.000 2.531 184 A HA 0.320 4.639 4.320 -0.000 0.000 0.236 184 A C 1.768 179.443 177.584 0.152 0.000 1.062 184 A CA 0.573 52.702 52.037 0.154 0.000 0.760 184 A CB -0.897 18.245 19.000 0.238 0.000 0.995 184 A HN 0.641 nan 8.150 nan 0.000 0.501 185 E N 1.356 121.636 120.200 0.134 0.000 2.204 185 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 185 E C 2.251 178.996 176.600 0.243 0.000 0.990 185 E CA 1.833 58.345 56.400 0.187 0.000 0.821 185 E CB -0.603 29.015 29.700 -0.136 0.000 0.750 185 E HN 0.813 nan 8.360 nan 0.000 0.477 186 S N 0.116 115.904 115.700 0.147 0.000 2.345 186 S HA -0.079 4.391 4.470 -0.000 0.000 0.220 186 S C 1.533 176.205 174.600 0.121 0.000 1.031 186 S CA 1.734 59.997 58.200 0.106 0.000 0.996 186 S CB -0.198 63.001 63.200 -0.002 0.000 0.882 186 S HN 0.762 nan 8.310 nan 0.000 0.445 187 T N -0.007 114.634 114.554 0.145 0.000 3.253 187 T HA 0.556 4.906 4.350 -0.000 0.000 0.391 187 T C -2.433 172.303 174.700 0.060 0.000 1.527 187 T CA -1.479 60.698 62.100 0.128 0.000 1.268 187 T CB 1.579 70.557 68.868 0.184 0.000 1.126 187 T HN 0.165 nan 8.240 nan 0.000 0.620 188 P HA 0.253 nan 4.420 nan 0.000 0.232 188 P C 0.928 178.091 177.300 -0.229 0.000 1.170 188 P CA -0.062 62.907 63.100 -0.218 0.000 0.824 188 P CB -0.020 31.415 31.700 -0.440 0.000 0.896 189 F N 0.074 120.029 119.950 0.010 0.000 2.367 189 F HA 0.006 4.533 4.527 -0.000 0.000 0.298 189 F C 2.436 178.245 175.800 0.015 0.000 1.094 189 F CA 0.983 58.968 58.000 -0.025 0.000 1.409 189 F CB -1.203 37.753 39.000 -0.074 0.000 1.064 189 F HN -0.142 nan 8.300 nan 0.000 0.528 190 S N 0.201 116.020 115.700 0.197 0.000 2.348 190 S HA -0.171 4.299 4.470 -0.000 0.000 0.221 190 S C 2.449 177.137 174.600 0.146 0.000 1.033 190 S CA 1.149 59.443 58.200 0.157 0.000 1.010 190 S CB -0.680 62.605 63.200 0.142 0.000 0.891 190 S HN 0.358 nan 8.310 nan 0.000 0.442 191 A N 1.304 124.198 122.820 0.124 0.000 1.908 191 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 191 A C 2.116 179.783 177.584 0.137 0.000 1.181 191 A CA 1.293 53.402 52.037 0.120 0.000 0.627 191 A CB -0.740 18.314 19.000 0.091 0.000 0.818 191 A HN 0.466 nan 8.150 nan 0.000 0.445 192 L N -1.026 120.285 121.223 0.146 0.000 2.044 192 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 192 L C 3.110 180.122 176.870 0.237 0.000 1.075 192 L CA 0.964 55.934 54.840 0.216 0.000 0.747 192 L CB -0.616 41.565 42.059 0.203 0.000 0.903 192 L HN 0.419 nan 8.230 nan 0.000 0.435 193 A N -0.413 122.519 122.820 0.186 0.000 1.940 193 A HA -0.283 4.036 4.320 -0.000 0.000 0.219 193 A C 2.250 179.977 177.584 0.237 0.000 1.176 193 A CA 2.043 54.198 52.037 0.198 0.000 0.631 193 A CB -0.484 18.605 19.000 0.150 0.000 0.814 193 A HN 0.331 nan 8.150 nan 0.000 0.446 194 M N -0.363 119.371 119.600 0.223 0.000 2.117 194 M HA -0.043 4.436 4.480 -0.000 0.000 0.262 194 M C 2.288 178.713 176.300 0.209 0.000 1.065 194 M CA 1.660 57.136 55.300 0.293 0.000 1.114 194 M CB -0.391 32.387 32.600 0.296 0.000 1.361 194 M HN 0.415 nan 8.290 nan 0.000 0.408 195 A N -0.922 121.950 122.820 0.086 0.000 1.933 195 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 195 A C 2.042 179.510 177.584 -0.193 0.000 1.175 195 A CA 1.486 53.426 52.037 -0.161 0.000 0.628 195 A CB -1.187 17.659 19.000 -0.257 0.000 0.814 195 A HN 0.566 nan 8.150 nan 0.000 0.444 196 F N 0.480 120.395 119.950 -0.059 0.000 2.234 196 F HA -0.049 4.478 4.527 -0.000 0.000 0.299 196 F C 1.797 177.594 175.800 -0.004 0.000 1.087 196 F CA 1.111 59.134 58.000 0.039 0.000 1.340 196 F CB -0.251 38.801 39.000 0.088 0.000 1.031 196 F HN 0.133 nan 8.300 nan 0.000 0.500 197 L N -0.684 120.531 121.223 -0.014 0.000 2.131 197 L HA -0.067 4.273 4.340 -0.000 0.000 0.206 197 L C 2.709 179.507 176.870 -0.120 0.000 1.087 197 L CA 0.991 55.811 54.840 -0.033 0.000 0.767 197 L CB -1.138 41.055 42.059 0.223 0.000 0.917 197 L HN 0.112 nan 8.230 nan 0.000 0.441 198 A N -0.178 122.407 122.820 -0.391 0.000 2.019 198 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 198 A C 2.256 179.612 177.584 -0.381 0.000 1.164 198 A CA 1.707 53.287 52.037 -0.762 0.000 0.644 198 A CB -0.419 17.794 19.000 -1.311 0.000 0.805 198 A HN 0.482 nan 8.150 nan 0.000 0.449 199 E N -0.413 119.616 120.200 -0.286 0.000 2.072 199 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 199 E C 2.218 178.734 176.600 -0.141 0.000 0.985 199 E CA 0.909 57.221 56.400 -0.147 0.000 0.801 199 E CB -0.117 29.554 29.700 -0.050 0.000 0.750 199 E HN 0.574 nan 8.360 nan 0.000 0.452 200 R N -0.297 120.063 120.500 -0.234 0.000 2.193 200 R HA 0.023 4.362 4.340 -0.000 0.000 0.213 200 R C 2.062 178.314 176.300 -0.080 0.000 1.055 200 R CA 0.793 56.782 56.100 -0.186 0.000 0.995 200 R CB -0.032 30.093 30.300 -0.290 0.000 0.893 200 R HN 0.180 nan 8.270 nan 0.000 0.459 201 A N -0.137 122.646 122.820 -0.062 0.000 1.858 201 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 201 A C 1.562 179.163 177.584 0.029 0.000 1.190 201 A CA 1.779 53.831 52.037 0.025 0.000 0.617 201 A CB -0.400 18.640 19.000 0.066 0.000 0.827 201 A HN 0.506 nan 8.150 nan 0.000 0.443 202 G N -2.962 105.834 108.800 -0.007 0.000 2.276 202 G HA2 0.021 3.981 3.960 -0.000 0.000 0.177 202 G HA3 0.021 3.981 3.960 -0.000 0.000 0.177 202 G C -0.051 174.863 174.900 0.023 0.000 1.017 202 G CA -0.111 45.003 45.100 0.024 0.000 0.750 202 G HN 0.715 nan 8.290 nan 0.000 0.506 203 V N 3.653 123.533 119.914 -0.057 0.000 2.458 203 V HA 0.281 4.401 4.120 -0.000 0.000 0.287 203 V C -0.816 175.192 176.094 -0.144 0.000 1.009 203 V CA -0.546 61.659 62.300 -0.157 0.000 1.091 203 V CB 0.570 32.200 31.823 -0.322 0.000 0.960 203 V HN 0.340 nan 8.190 nan 0.000 0.476 204 P HA 0.250 nan 4.420 nan 0.000 0.272 204 P C -0.127 177.090 177.300 -0.138 0.000 1.223 204 P CA -0.378 62.677 63.100 -0.075 0.000 0.784 204 P CB 0.465 32.165 31.700 0.001 0.000 0.923 205 K N 0.909 121.248 120.400 -0.103 0.000 2.511 205 K HA 0.307 4.627 4.320 -0.000 0.000 0.280 205 K C 1.367 177.861 176.600 -0.176 0.000 1.008 205 K CA 0.432 56.626 56.287 -0.154 0.000 1.050 205 K CB -1.490 30.933 32.500 -0.128 0.000 0.889 205 K HN 0.946 nan 8.250 nan 0.000 0.484 206 G N 0.157 108.815 108.800 -0.237 0.000 2.234 206 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.235 206 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.235 206 G C 1.299 176.069 174.900 -0.217 0.000 0.997 206 G CA 0.588 45.565 45.100 -0.205 0.000 0.623 206 G HN 1.145 nan 8.290 nan 0.000 0.514 207 V N 0.097 119.837 119.914 -0.291 0.000 2.535 207 V HA 0.377 4.497 4.120 -0.000 0.000 0.246 207 V C 1.061 176.941 176.094 -0.356 0.000 1.045 207 V CA 1.837 63.887 62.300 -0.418 0.000 1.058 207 V CB 0.185 31.531 31.823 -0.794 0.000 0.689 207 V HN 0.566 nan 8.190 nan 0.000 0.461 208 L N -0.286 120.763 121.223 -0.291 0.000 2.349 208 L HA 0.687 5.027 4.340 -0.000 0.000 0.278 208 L C -0.581 176.220 176.870 -0.115 0.000 0.996 208 L CA 0.338 55.059 54.840 -0.199 0.000 0.825 208 L CB 1.959 43.878 42.059 -0.234 0.000 1.243 208 L HN -0.042 nan 8.230 nan 0.000 0.412 209 S N 3.156 118.797 115.700 -0.099 0.000 2.542 209 S HA 0.826 5.296 4.470 -0.000 0.000 0.293 209 S C -1.246 173.346 174.600 -0.014 0.000 1.089 209 S CA -0.560 57.588 58.200 -0.086 0.000 0.961 209 S CB 2.174 65.282 63.200 -0.153 0.000 1.062 209 S HN 0.418 nan 8.310 nan 0.000 0.483 210 V N 3.302 123.230 119.914 0.023 0.000 2.357 210 V HA 0.370 4.490 4.120 -0.000 0.000 0.281 210 V C -0.328 175.787 176.094 0.035 0.000 1.015 210 V CA -0.801 61.524 62.300 0.042 0.000 0.827 210 V CB 1.253 33.120 31.823 0.073 0.000 1.018 210 V HN 0.744 nan 8.190 nan 0.000 0.432 211 V N 3.564 123.493 119.914 0.025 0.000 2.465 211 V HA 0.745 4.865 4.120 -0.000 0.000 0.279 211 V C -0.402 175.727 176.094 0.058 0.000 1.045 211 V CA -0.365 61.954 62.300 0.032 0.000 0.938 211 V CB 1.240 33.073 31.823 0.016 0.000 0.986 211 V HN 0.585 nan 8.190 nan 0.000 0.467 212 I N 4.916 125.532 120.570 0.076 0.000 2.433 212 I HA 0.973 5.143 4.170 -0.000 0.000 0.292 212 I C 0.742 176.955 176.117 0.159 0.000 1.001 212 I CA 0.549 61.922 61.300 0.120 0.000 1.119 212 I CB 1.611 39.675 38.000 0.107 0.000 1.289 212 I HN 1.140 nan 8.210 nan 0.000 0.438 213 G N 3.995 112.901 108.800 0.176 0.000 2.564 213 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.139 213 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.139 213 G C -1.428 173.474 174.900 0.004 0.000 1.147 213 G CA -0.748 44.444 45.100 0.153 0.000 1.031 213 G HN 0.501 nan 8.290 nan 0.000 0.482 214 D N 2.645 123.037 120.400 -0.014 0.000 2.426 214 D HA 0.173 4.813 4.640 -0.000 0.000 0.261 214 D C -0.768 175.515 176.300 -0.027 0.000 1.245 214 D CA -0.814 53.158 54.000 -0.048 0.000 0.917 214 D CB 1.585 42.370 40.800 -0.025 0.000 1.123 214 D HN 0.024 nan 8.370 nan 0.000 0.508 215 P HA -0.144 nan 4.420 nan 0.000 0.220 215 P C 1.050 178.345 177.300 -0.007 0.000 1.148 215 P CA 1.197 64.293 63.100 -0.006 0.000 0.803 215 P CB 0.270 31.968 31.700 -0.003 0.000 0.782 216 K N 0.594 120.981 120.400 -0.020 0.000 2.005 216 K HA 0.147 4.467 4.320 -0.000 0.000 0.206 216 K C 2.424 179.013 176.600 -0.019 0.000 1.044 216 K CA 1.512 57.786 56.287 -0.022 0.000 0.942 216 K CB -1.553 30.932 32.500 -0.025 0.000 0.727 216 K HN 0.136 nan 8.250 nan 0.000 0.439 217 A N 1.141 123.952 122.820 -0.016 0.000 1.858 217 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 217 A C 2.467 180.046 177.584 -0.008 0.000 1.190 217 A CA 1.726 53.757 52.037 -0.011 0.000 0.617 217 A CB -0.490 18.506 19.000 -0.007 0.000 0.827 217 A HN 0.494 nan 8.150 nan 0.000 0.443 218 I N -0.229 120.340 120.570 -0.001 0.000 2.127 218 I HA -0.255 3.915 4.170 -0.000 0.000 0.241 218 I C 2.731 178.848 176.117 -0.001 0.000 1.075 218 I CA 1.353 62.655 61.300 0.004 0.000 1.334 218 I CB -0.914 37.096 38.000 0.016 0.000 1.040 218 I HN 0.410 nan 8.210 nan 0.000 0.405 219 G N 0.012 108.811 108.800 -0.002 0.000 2.485 219 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.221 219 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.221 219 G C 1.617 176.501 174.900 -0.027 0.000 1.115 219 G CA 1.513 46.605 45.100 -0.013 0.000 0.751 219 G HN 0.334 nan 8.290 nan 0.000 0.567 220 T N 0.072 114.612 114.554 -0.024 0.000 2.978 220 T HA 0.027 4.377 4.350 -0.000 0.000 0.262 220 T C 2.155 176.842 174.700 -0.022 0.000 1.063 220 T CA 1.275 63.359 62.100 -0.026 0.000 1.140 220 T CB 0.075 68.928 68.868 -0.024 0.000 0.886 220 T HN 0.371 nan 8.240 nan 0.000 0.470 221 E N 1.419 121.609 120.200 -0.017 0.000 2.072 221 E HA 0.002 4.352 4.350 -0.000 0.000 0.191 221 E C 1.908 178.497 176.600 -0.019 0.000 0.985 221 E CA 0.992 57.382 56.400 -0.016 0.000 0.801 221 E CB -0.485 29.207 29.700 -0.013 0.000 0.750 221 E HN 0.475 nan 8.360 nan 0.000 0.452 222 I N 0.519 121.079 120.570 -0.017 0.000 2.226 222 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 222 I C 2.301 178.404 176.117 -0.023 0.000 1.100 222 I CA 1.783 63.072 61.300 -0.018 0.000 1.374 222 I CB -0.397 37.598 38.000 -0.007 0.000 1.057 222 I HN 0.289 nan 8.210 nan 0.000 0.413 223 T N -2.374 112.164 114.554 -0.027 0.000 2.942 223 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 223 T C 1.934 176.617 174.700 -0.028 0.000 1.062 223 T CA 1.078 63.158 62.100 -0.032 0.000 1.139 223 T CB -0.528 68.314 68.868 -0.044 0.000 0.883 223 T HN 0.419 nan 8.240 nan 0.000 0.468 224 S N 1.366 117.051 115.700 -0.025 0.000 2.446 224 S HA 0.041 4.511 4.470 -0.000 0.000 0.225 224 S C 1.111 175.699 174.600 -0.019 0.000 1.016 224 S CA -0.152 58.035 58.200 -0.021 0.000 0.943 224 S CB -0.786 62.402 63.200 -0.019 0.000 0.786 224 S HN 0.455 nan 8.310 nan 0.000 0.508 225 N N 3.846 122.533 118.700 -0.021 0.000 2.416 225 N HA 0.156 4.895 4.740 -0.000 0.000 0.265 225 N C -1.751 173.746 175.510 -0.022 0.000 1.195 225 N CA -1.567 51.471 53.050 -0.020 0.000 0.943 225 N CB 1.305 39.778 38.487 -0.023 0.000 1.115 225 N HN 0.159 nan 8.380 nan 0.000 0.481 226 P HA -0.093 nan 4.420 nan 0.000 0.225 226 P C 1.383 178.672 177.300 -0.018 0.000 1.148 226 P CA 0.892 63.983 63.100 -0.014 0.000 0.779 226 P CB 0.391 32.088 31.700 -0.005 0.000 0.780 227 I N -0.887 119.669 120.570 -0.023 0.000 2.439 227 I HA -0.078 4.092 4.170 -0.000 0.000 0.251 227 I C 0.877 176.953 176.117 -0.068 0.000 1.139 227 I CA 0.448 61.727 61.300 -0.035 0.000 1.438 227 I CB -0.259 37.724 38.000 -0.028 0.000 1.085 227 I HN -0.269 nan 8.210 nan 0.000 0.427 228 V N 2.340 122.218 119.914 -0.060 0.000 2.446 228 V HA 0.009 4.128 4.120 -0.000 0.000 0.276 228 V C 1.182 177.234 176.094 -0.069 0.000 1.030 228 V CA 0.509 62.767 62.300 -0.071 0.000 1.033 228 V CB 0.733 32.527 31.823 -0.049 0.000 0.993 228 V HN 0.303 nan 8.190 nan 0.000 0.477 229 R N 2.676 123.119 120.500 -0.096 0.000 2.225 229 R HA 0.234 4.574 4.340 -0.000 0.000 0.194 229 R C 0.642 176.903 176.300 -0.065 0.000 0.957 229 R CA 0.170 56.222 56.100 -0.080 0.000 1.042 229 R CB 0.509 30.743 30.300 -0.109 0.000 1.004 229 R HN 0.590 nan 8.270 nan 0.000 0.509 230 K N 0.611 120.972 120.400 -0.064 0.000 2.427 230 K HA 0.579 4.899 4.320 -0.000 0.000 0.252 230 K C -1.732 174.855 176.600 -0.022 0.000 0.931 230 K CA -0.376 55.878 56.287 -0.055 0.000 0.793 230 K CB 1.989 34.441 32.500 -0.079 0.000 1.211 230 K HN -0.050 nan 8.250 nan 0.000 0.426 231 L N 1.293 122.505 121.223 -0.019 0.000 2.409 231 L HA 0.693 5.032 4.340 -0.000 0.000 0.272 231 L C -0.556 176.340 176.870 0.042 0.000 0.980 231 L CA -0.802 54.052 54.840 0.024 0.000 0.826 231 L CB 1.491 43.562 42.059 0.020 0.000 1.268 231 L HN 0.678 nan 8.230 nan 0.000 0.407 232 S N 2.381 118.135 115.700 0.091 0.000 2.498 232 S HA 0.753 5.223 4.470 -0.000 0.000 0.324 232 S C -1.050 173.650 174.600 0.166 0.000 1.071 232 S CA -0.374 57.894 58.200 0.113 0.000 1.113 232 S CB 0.289 63.570 63.200 0.134 0.000 0.976 232 S HN 1.015 nan 8.310 nan 0.000 0.462 233 F N 4.757 124.720 119.950 0.021 0.000 2.415 233 F HA 0.603 5.130 4.527 -0.000 0.000 0.348 233 F C -0.166 175.651 175.800 0.028 0.000 1.119 233 F CA -0.227 57.786 58.000 0.022 0.000 1.069 233 F CB 1.429 40.439 39.000 0.016 0.000 1.124 233 F HN 0.385 nan 8.300 nan 0.000 0.472 234 T N 5.152 119.314 114.554 -0.654 0.000 2.812 234 T HA 0.775 5.125 4.350 -0.000 0.000 0.282 234 T C 0.089 174.186 174.700 -1.005 0.000 0.990 234 T CA -0.138 61.567 62.100 -0.657 0.000 0.960 234 T CB 1.216 69.918 68.868 -0.277 0.000 0.948 234 T HN 1.055 nan 8.240 nan 0.000 0.438 235 G N 2.273 110.533 108.800 -0.900 0.000 2.601 235 G HA2 0.389 4.349 3.960 -0.000 0.000 0.080 235 G HA3 0.389 4.349 3.960 -0.000 0.000 0.080 235 G C -0.959 173.846 174.900 -0.157 0.000 1.046 235 G CA -0.238 44.527 45.100 -0.558 0.000 1.143 235 G HN 0.965 nan 8.290 nan 0.000 0.507 236 S N -0.040 115.764 115.700 0.173 0.000 2.509 236 S HA 0.578 5.048 4.470 -0.000 0.000 0.297 236 S C 1.147 175.957 174.600 0.349 0.000 1.118 236 S CA 0.676 59.002 58.200 0.209 0.000 1.074 236 S CB 1.678 64.951 63.200 0.122 0.000 1.038 236 S HN 0.817 nan 8.310 nan 0.000 0.498 237 T N 2.393 117.102 114.554 0.258 0.000 2.653 237 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 237 T C 2.149 176.938 174.700 0.148 0.000 1.035 237 T CA 1.902 64.144 62.100 0.237 0.000 1.154 237 T CB -0.913 68.120 68.868 0.276 0.000 0.862 237 T HN 0.891 nan 8.240 nan 0.000 0.441 238 A N 0.934 123.827 122.820 0.122 0.000 1.940 238 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 238 A C 2.608 180.195 177.584 0.005 0.000 1.176 238 A CA 1.700 53.773 52.037 0.060 0.000 0.631 238 A CB -0.940 18.095 19.000 0.059 0.000 0.814 238 A HN 0.416 nan 8.150 nan 0.000 0.446 239 V N -0.377 119.538 119.914 0.001 0.000 2.407 239 V HA -0.069 4.051 4.120 -0.000 0.000 0.245 239 V C 2.822 178.682 176.094 -0.391 0.000 1.041 239 V CA 1.538 63.733 62.300 -0.175 0.000 1.040 239 V CB -1.670 30.058 31.823 -0.158 0.000 0.671 239 V HN 0.558 nan 8.190 nan 0.000 0.455 240 G N 0.374 108.983 108.800 -0.318 0.000 2.476 240 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 240 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 240 G C 1.764 176.572 174.900 -0.153 0.000 1.164 240 G CA 1.062 45.997 45.100 -0.274 0.000 0.768 240 G HN 0.437 nan 8.290 nan 0.000 0.560 241 R N -0.318 120.139 120.500 -0.072 0.000 2.096 241 R HA 0.059 4.399 4.340 -0.000 0.000 0.235 241 R C 2.630 178.883 176.300 -0.078 0.000 1.127 241 R CA 0.924 56.992 56.100 -0.052 0.000 0.968 241 R CB -0.364 29.921 30.300 -0.025 0.000 0.861 241 R HN 0.361 nan 8.270 nan 0.000 0.440 242 L N 0.047 121.204 121.223 -0.109 0.000 2.023 242 L HA -0.152 4.188 4.340 -0.000 0.000 0.205 242 L C 2.199 178.995 176.870 -0.125 0.000 1.073 242 L CA 1.093 55.870 54.840 -0.105 0.000 0.745 242 L CB -0.466 41.529 42.059 -0.108 0.000 0.900 242 L HN 0.129 nan 8.230 nan 0.000 0.435 243 L N -0.826 120.279 121.223 -0.197 0.000 2.137 243 L HA -0.285 4.055 4.340 -0.000 0.000 0.213 243 L C 2.600 179.400 176.870 -0.116 0.000 1.085 243 L CA 1.516 56.242 54.840 -0.189 0.000 0.760 243 L CB -0.381 41.485 42.059 -0.322 0.000 0.893 243 L HN 0.351 nan 8.230 nan 0.000 0.434 244 M N -1.200 118.340 119.600 -0.100 0.000 2.288 244 M HA -0.095 4.385 4.480 -0.000 0.000 0.266 244 M C 2.237 178.508 176.300 -0.047 0.000 1.072 244 M CA 1.538 56.803 55.300 -0.058 0.000 1.132 244 M CB 0.032 32.607 32.600 -0.042 0.000 1.386 244 M HN 0.243 nan 8.290 nan 0.000 0.432 245 A N -0.268 122.521 122.820 -0.052 0.000 1.968 245 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 245 A C 1.890 179.450 177.584 -0.041 0.000 1.169 245 A CA 1.210 53.222 52.037 -0.041 0.000 0.638 245 A CB -0.521 18.455 19.000 -0.040 0.000 0.812 245 A HN 0.644 nan 8.150 nan 0.000 0.446 246 Q N -0.371 119.398 119.800 -0.051 0.000 2.311 246 Q HA -0.017 4.322 4.340 -0.000 0.000 0.203 246 Q C 1.857 177.833 176.000 -0.040 0.000 0.954 246 Q CA 1.340 57.115 55.803 -0.047 0.000 0.885 246 Q CB 0.060 28.763 28.738 -0.058 0.000 0.963 246 Q HN 0.626 nan 8.270 nan 0.000 0.471 247 S N 0.188 115.864 115.700 -0.040 0.000 2.486 247 S HA 0.093 4.563 4.470 -0.000 0.000 0.220 247 S C 1.947 176.532 174.600 -0.026 0.000 1.011 247 S CA 0.412 58.592 58.200 -0.033 0.000 0.921 247 S CB 0.177 63.356 63.200 -0.034 0.000 0.785 247 S HN 0.424 nan 8.310 nan 0.000 0.517 248 A N 2.859 125.664 122.820 -0.026 0.000 1.927 248 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 248 A C -0.081 177.493 177.584 -0.016 0.000 1.185 248 A CA 1.740 53.765 52.037 -0.020 0.000 0.639 248 A CB -1.977 17.010 19.000 -0.021 0.000 0.820 248 A HN 0.379 nan 8.150 nan 0.000 0.451 249 P HA -0.106 nan 4.420 nan 0.000 0.218 249 P C 1.233 178.526 177.300 -0.011 0.000 1.148 249 P CA 1.963 65.055 63.100 -0.013 0.000 0.822 249 P CB -0.154 31.538 31.700 -0.014 0.000 0.784 250 T N -5.905 108.641 114.554 -0.014 0.000 3.044 250 T HA 0.198 4.548 4.350 -0.000 0.000 0.260 250 T C 0.386 175.079 174.700 -0.011 0.000 1.019 250 T CA -0.344 61.749 62.100 -0.012 0.000 0.921 250 T CB -0.733 68.127 68.868 -0.014 0.000 1.053 250 T HN -0.180 nan 8.240 nan 0.000 0.533 251 V N 1.991 121.897 119.914 -0.012 0.000 5.953 251 V HA -0.227 3.892 4.120 -0.000 0.000 0.213 251 V C 0.161 176.247 176.094 -0.014 0.000 0.673 251 V CA 0.700 62.994 62.300 -0.011 0.000 0.618 251 V CB -2.009 29.811 31.823 -0.005 0.000 0.533 251 V HN 0.674 nan 8.190 nan 0.000 0.447 252 K N 1.487 121.875 120.400 -0.020 0.000 2.098 252 K HA 0.569 4.889 4.320 -0.000 0.000 0.261 252 K C 0.132 176.715 176.600 -0.028 0.000 0.987 252 K CA -1.100 55.171 56.287 -0.026 0.000 0.916 252 K CB 1.142 33.624 32.500 -0.030 0.000 1.039 252 K HN 0.289 nan 8.250 nan 0.000 0.455 253 K N 2.226 122.603 120.400 -0.038 0.000 2.383 253 K HA 0.081 4.401 4.320 -0.000 0.000 0.286 253 K C -1.083 175.479 176.600 -0.063 0.000 1.051 253 K CA -0.060 56.197 56.287 -0.050 0.000 0.974 253 K CB 0.096 32.557 32.500 -0.065 0.000 0.968 253 K HN 0.314 nan 8.250 nan 0.000 0.475 254 L N 4.036 125.231 121.223 -0.047 0.000 2.307 254 L HA 0.426 4.766 4.340 -0.000 0.000 0.284 254 L C -0.409 176.438 176.870 -0.038 0.000 1.023 254 L CA 0.051 54.871 54.840 -0.032 0.000 0.810 254 L CB 2.016 44.071 42.059 -0.007 0.000 1.231 254 L HN 0.681 nan 8.230 nan 0.000 0.423 255 T N 5.142 119.674 114.554 -0.036 0.000 2.797 255 T HA 0.688 5.038 4.350 -0.000 0.000 0.279 255 T C -0.457 174.283 174.700 0.066 0.000 0.991 255 T CA -0.356 61.740 62.100 -0.007 0.000 0.979 255 T CB 0.679 69.519 68.868 -0.045 0.000 0.943 255 T HN 0.275 nan 8.240 nan 0.000 0.444 256 L N 3.217 124.491 121.223 0.085 0.000 2.372 256 L HA 0.464 4.804 4.340 -0.000 0.000 0.274 256 L C 0.005 176.940 176.870 0.109 0.000 0.988 256 L CA -0.849 54.077 54.840 0.144 0.000 0.833 256 L CB 1.681 43.844 42.059 0.173 0.000 1.236 256 L HN 0.467 nan 8.230 nan 0.000 0.410 257 E N 5.555 125.797 120.200 0.071 0.000 2.042 257 E HA 0.416 4.766 4.350 -0.000 0.000 0.260 257 E C -0.471 176.142 176.600 0.023 0.000 0.975 257 E CA -0.181 56.252 56.400 0.055 0.000 0.799 257 E CB 1.528 31.254 29.700 0.043 0.000 1.131 257 E HN 0.517 nan 8.360 nan 0.000 0.423 258 L N 0.143 121.420 121.223 0.091 0.000 2.440 258 L HA 0.513 4.853 4.340 -0.000 0.000 0.262 258 L C 1.228 178.166 176.870 0.114 0.000 1.072 258 L CA -1.128 53.786 54.840 0.124 0.000 0.798 258 L CB 0.607 42.787 42.059 0.202 0.000 1.307 258 L HN 0.376 nan 8.230 nan 0.000 0.475 259 G N -1.095 107.781 108.800 0.125 0.000 2.614 259 G HA2 0.429 4.389 3.960 -0.000 0.000 0.239 259 G HA3 0.429 4.389 3.960 -0.000 0.000 0.239 259 G C -0.009 174.859 174.900 -0.054 0.000 1.240 259 G CA 0.353 45.477 45.100 0.040 0.000 0.842 259 G HN 0.790 nan 8.290 nan 0.000 0.584 260 G N -0.829 107.813 108.800 -0.262 0.000 3.264 260 G HA2 0.451 4.411 3.960 -0.000 0.000 0.168 260 G HA3 0.451 4.411 3.960 -0.000 0.000 0.168 260 G C -0.319 174.196 174.900 -0.641 0.000 1.145 260 G CA -0.170 44.762 45.100 -0.280 0.000 0.855 260 G HN 0.846 nan 8.290 nan 0.000 0.629 261 N N -1.011 117.602 118.700 -0.145 0.000 2.776 261 N HA 0.263 5.002 4.740 -0.000 0.000 0.215 261 N C -0.261 175.268 175.510 0.031 0.000 1.347 261 N CA 0.135 53.163 53.050 -0.038 0.000 1.323 261 N CB 0.090 38.688 38.487 0.185 0.000 1.547 261 N HN 0.695 nan 8.380 nan 0.000 0.582 262 A N 1.486 124.262 122.820 -0.073 0.000 2.522 262 A HA 0.431 4.751 4.320 -0.000 0.000 0.256 262 A C -2.024 175.452 177.584 -0.180 0.000 1.086 262 A CA -0.291 51.626 52.037 -0.201 0.000 0.763 262 A CB -0.033 18.867 19.000 -0.166 0.000 1.024 262 A HN 0.330 nan 8.150 nan 0.000 0.502 263 P HA 0.519 nan 4.420 nan 0.000 0.329 263 P C -0.467 176.845 177.300 0.020 0.000 1.319 263 P CA -0.220 62.839 63.100 -0.069 0.000 0.742 263 P CB 0.301 31.976 31.700 -0.041 0.000 1.564 264 F N -0.895 119.011 119.950 -0.073 0.000 3.311 264 F HA 0.317 4.844 4.527 -0.000 0.000 0.335 264 F C -1.816 173.997 175.800 0.022 0.000 1.040 264 F CA -0.397 57.576 58.000 -0.046 0.000 1.391 264 F CB 0.022 38.821 39.000 -0.334 0.000 1.697 264 F HN -0.047 nan 8.300 nan 0.000 0.806 265 I N 6.754 127.368 120.570 0.073 0.000 2.330 265 I HA 0.417 4.587 4.170 -0.000 0.000 0.289 265 I C -0.641 175.542 176.117 0.109 0.000 1.001 265 I CA -1.048 60.288 61.300 0.060 0.000 1.193 265 I CB 1.485 39.377 38.000 -0.181 0.000 1.345 265 I HN 0.191 nan 8.210 nan 0.000 0.461 266 V N 6.966 126.957 119.914 0.127 0.000 2.364 266 V HA 0.335 4.454 4.120 -0.000 0.000 0.272 266 V C 0.003 176.180 176.094 0.139 0.000 1.036 266 V CA -0.374 61.982 62.300 0.092 0.000 0.880 266 V CB 0.616 32.295 31.823 -0.240 0.000 0.991 266 V HN 0.380 nan 8.190 nan 0.000 0.460 267 F N 2.084 122.164 119.950 0.217 0.000 2.380 267 F HA 0.284 4.811 4.527 -0.000 0.000 0.319 267 F C 1.630 177.468 175.800 0.064 0.000 1.113 267 F CA -0.237 57.886 58.000 0.205 0.000 1.056 267 F CB 0.814 39.907 39.000 0.155 0.000 1.289 267 F HN 0.573 nan 8.300 nan 0.000 0.515 268 D N 0.391 120.905 120.400 0.190 0.000 2.172 268 D HA -0.227 4.413 4.640 -0.000 0.000 0.196 268 D C 1.069 177.423 176.300 0.090 0.000 0.999 268 D CA 1.892 55.899 54.000 0.012 0.000 0.856 268 D CB -0.181 40.503 40.800 -0.193 0.000 0.934 268 D HN 0.518 nan 8.370 nan 0.000 0.453 269 D N -0.727 119.747 120.400 0.122 0.000 2.358 269 D HA 0.242 4.882 4.640 -0.000 0.000 0.224 269 D C 0.398 176.774 176.300 0.127 0.000 1.123 269 D CA -0.176 53.881 54.000 0.094 0.000 0.833 269 D CB -0.480 40.348 40.800 0.047 0.000 0.946 269 D HN 0.230 nan 8.370 nan 0.000 0.505 270 A N 0.234 123.160 122.820 0.176 0.000 2.327 270 A HA 0.335 4.655 4.320 -0.000 0.000 0.255 270 A C 0.045 177.741 177.584 0.185 0.000 1.099 270 A CA -0.377 51.790 52.037 0.216 0.000 0.801 270 A CB 0.312 19.474 19.000 0.270 0.000 1.062 270 A HN 0.120 nan 8.150 nan 0.000 0.496 271 D N -0.640 119.890 120.400 0.216 0.000 2.210 271 D HA 0.435 5.075 4.640 -0.000 0.000 0.249 271 D C 0.529 176.951 176.300 0.204 0.000 1.062 271 D CA -0.389 53.721 54.000 0.184 0.000 0.891 271 D CB 1.080 41.982 40.800 0.170 0.000 1.186 271 D HN 0.140 nan 8.370 nan 0.000 0.432 272 L N 2.670 123.990 121.223 0.162 0.000 2.187 272 L HA 0.078 4.418 4.340 -0.000 0.000 0.197 272 L C 1.656 178.605 176.870 0.131 0.000 1.090 272 L CA 1.003 55.943 54.840 0.166 0.000 0.781 272 L CB -0.740 41.407 42.059 0.146 0.000 0.956 272 L HN 0.437 nan 8.230 nan 0.000 0.463 273 D N 0.141 120.598 120.400 0.094 0.000 2.254 273 D HA -0.217 4.422 4.640 -0.000 0.000 0.201 273 D C 1.813 178.163 176.300 0.083 0.000 0.998 273 D CA 1.465 55.503 54.000 0.064 0.000 0.885 273 D CB -0.191 40.641 40.800 0.052 0.000 0.915 273 D HN 0.384 nan 8.370 nan 0.000 0.460 274 A N -0.313 122.587 122.820 0.134 0.000 2.252 274 A HA 0.552 4.872 4.320 -0.000 0.000 0.213 274 A C 2.033 179.766 177.584 0.248 0.000 1.188 274 A CA 0.607 52.756 52.037 0.187 0.000 0.863 274 A CB 0.143 19.267 19.000 0.208 0.000 0.893 274 A HN 0.183 nan 8.150 nan 0.000 0.495 275 A N -0.400 122.499 122.820 0.131 0.000 2.016 275 A HA 0.199 4.518 4.320 -0.000 0.000 0.217 275 A C 1.933 179.533 177.584 0.027 0.000 1.162 275 A CA 1.510 53.400 52.037 -0.246 0.000 0.662 275 A CB -0.338 18.614 19.000 -0.079 0.000 0.812 275 A HN 0.281 nan 8.150 nan 0.000 0.450 276 V N -0.126 119.841 119.914 0.089 0.000 2.379 276 V HA -0.059 4.061 4.120 -0.000 0.000 0.243 276 V C 3.018 179.127 176.094 0.025 0.000 1.035 276 V CA 2.062 64.370 62.300 0.012 0.000 1.035 276 V CB -1.022 30.749 31.823 -0.087 0.000 0.673 276 V HN 0.704 nan 8.190 nan 0.000 0.457 277 E N 0.719 120.954 120.200 0.058 0.000 2.160 277 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 277 E C 2.229 178.899 176.600 0.116 0.000 0.991 277 E CA 1.687 58.130 56.400 0.072 0.000 0.810 277 E CB -1.161 28.588 29.700 0.082 0.000 0.742 277 E HN 0.674 nan 8.360 nan 0.000 0.466 278 G N -0.162 108.750 108.800 0.187 0.000 2.408 278 G HA2 0.167 4.127 3.960 -0.000 0.000 0.215 278 G HA3 0.167 4.127 3.960 -0.000 0.000 0.215 278 G C 2.004 177.080 174.900 0.294 0.000 1.156 278 G CA 1.282 46.547 45.100 0.276 0.000 0.793 278 G HN 0.874 nan 8.290 nan 0.000 0.535 279 A N 0.943 123.890 122.820 0.210 0.000 1.972 279 A HA 0.069 4.389 4.320 -0.000 0.000 0.219 279 A C 2.275 179.951 177.584 0.153 0.000 1.169 279 A CA 0.993 53.020 52.037 -0.016 0.000 0.635 279 A CB -0.239 18.683 19.000 -0.131 0.000 0.810 279 A HN 0.275 nan 8.150 nan 0.000 0.446 280 I N -0.295 120.343 120.570 0.113 0.000 2.226 280 I HA -0.213 3.956 4.170 -0.000 0.000 0.245 280 I C 2.733 178.955 176.117 0.174 0.000 1.100 280 I CA 1.641 63.014 61.300 0.121 0.000 1.374 280 I CB -1.385 36.622 38.000 0.011 0.000 1.057 280 I HN 0.373 nan 8.210 nan 0.000 0.413 281 A N 0.185 123.071 122.820 0.110 0.000 1.997 281 A HA -0.046 4.274 4.320 -0.000 0.000 0.212 281 A C 2.377 179.978 177.584 0.029 0.000 1.178 281 A CA 1.068 53.149 52.037 0.073 0.000 0.698 281 A CB -0.474 18.555 19.000 0.048 0.000 0.842 281 A HN 0.486 nan 8.150 nan 0.000 0.458 282 S N -0.307 115.383 115.700 -0.017 0.000 2.428 282 S HA -0.066 4.404 4.470 -0.000 0.000 0.230 282 S C 1.712 176.268 174.600 -0.074 0.000 1.014 282 S CA 1.520 59.631 58.200 -0.149 0.000 0.957 282 S CB -0.003 62.954 63.200 -0.405 0.000 0.784 282 S HN 0.429 nan 8.310 nan 0.000 0.499 283 K N 0.584 120.975 120.400 -0.014 0.000 2.225 283 K HA 0.290 4.609 4.320 -0.000 0.000 0.204 283 K C 0.685 177.160 176.600 -0.208 0.000 1.047 283 K CA 0.440 56.650 56.287 -0.128 0.000 0.970 283 K CB -0.344 32.106 32.500 -0.085 0.000 0.939 283 K HN 0.414 nan 8.250 nan 0.000 0.472 284 Y N 0.795 121.104 120.300 0.016 0.000 2.537 284 Y HA 0.325 4.875 4.550 -0.000 0.000 0.303 284 Y C 0.491 176.391 175.900 -0.001 0.000 1.176 284 Y CA -0.176 57.927 58.100 0.005 0.000 1.273 284 Y CB -0.078 38.383 38.460 0.003 0.000 1.110 284 Y HN -0.021 nan 8.280 nan 0.000 0.518 285 R N 0.682 121.233 120.500 0.084 0.000 2.297 285 R HA 0.348 4.688 4.340 -0.000 0.000 0.308 285 R C 0.748 177.055 176.300 0.012 0.000 1.029 285 R CA -0.027 56.110 56.100 0.062 0.000 0.929 285 R CB -0.164 30.177 30.300 0.068 0.000 1.046 285 R HN 0.434 nan 8.270 nan 0.000 0.461 286 N N 0.496 119.200 118.700 0.005 0.000 2.732 286 N HA -0.279 4.461 4.740 -0.000 0.000 0.250 286 N C -0.079 175.405 175.510 -0.044 0.000 1.097 286 N CA 1.934 54.949 53.050 -0.058 0.000 0.812 286 N CB -1.007 37.359 38.487 -0.201 0.000 1.148 286 N HN 1.122 nan 8.380 nan 0.000 0.572 287 N N -1.752 116.943 118.700 -0.009 0.000 2.783 287 N HA -0.140 4.600 4.740 -0.000 0.000 0.247 287 N C 0.794 176.263 175.510 -0.070 0.000 1.089 287 N CA 2.258 55.309 53.050 0.001 0.000 0.690 287 N CB -1.344 37.152 38.487 0.015 0.000 0.991 287 N HN 1.232 nan 8.380 nan 0.000 0.552 288 G N -1.262 107.451 108.800 -0.145 0.000 2.225 288 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.254 288 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.254 288 G C 0.080 174.769 174.900 -0.352 0.000 0.988 288 G CA 0.452 45.408 45.100 -0.240 0.000 0.625 288 G HN 0.556 nan 8.290 nan 0.000 0.527 289 Q N 1.570 121.231 119.800 -0.231 0.000 2.894 289 Q HA 0.368 4.707 4.340 -0.000 0.000 0.358 289 Q C 0.479 176.237 176.000 -0.402 0.000 1.155 289 Q CA 0.768 56.438 55.803 -0.222 0.000 0.960 289 Q CB 0.162 29.020 28.738 0.200 0.000 1.428 289 Q HN 0.660 nan 8.270 nan 0.000 0.437 290 T N -4.445 109.814 114.554 -0.491 0.000 2.906 290 T HA 0.195 4.545 4.350 -0.000 0.000 0.295 290 T C 1.083 175.609 174.700 -0.291 0.000 1.061 290 T CA -0.803 61.137 62.100 -0.267 0.000 1.000 290 T CB 1.291 70.197 68.868 0.063 0.000 1.103 290 T HN 0.331 nan 8.240 nan 0.000 0.486 291 C N 1.793 121.067 119.300 -0.044 0.000 2.403 291 C HA -0.044 4.416 4.460 -0.000 0.000 0.277 291 C C 2.695 177.680 174.990 -0.009 0.000 1.248 291 C CA 0.938 59.964 59.018 0.013 0.000 1.762 291 C CB -1.611 26.206 27.740 0.128 0.000 2.014 291 C HN 0.868 nan 8.230 nan 0.000 0.486 292 V N -2.512 117.439 119.914 0.063 0.000 3.608 292 V HA 0.202 4.322 4.120 -0.000 0.000 0.269 292 V C 1.024 177.166 176.094 0.079 0.000 1.245 292 V CA -0.380 61.971 62.300 0.086 0.000 1.138 292 V CB -1.741 30.207 31.823 0.207 0.000 0.841 292 V HN 0.553 nan 8.190 nan 0.000 0.451 293 C N 2.538 121.816 119.300 -0.037 0.000 2.634 293 C HA 0.223 4.683 4.460 -0.000 0.000 0.417 293 C C 1.460 176.407 174.990 -0.071 0.000 1.334 293 C CA 0.469 59.442 59.018 -0.075 0.000 1.829 293 C CB -0.436 27.177 27.740 -0.212 0.000 2.665 293 C HN 0.630 nan 8.230 nan 0.000 0.614 294 T N 4.479 119.001 114.554 -0.053 0.000 2.908 294 T HA -0.039 4.311 4.350 -0.000 0.000 0.301 294 T C 0.992 175.599 174.700 -0.155 0.000 1.019 294 T CA 0.521 62.546 62.100 -0.125 0.000 1.152 294 T CB 0.248 68.880 68.868 -0.392 0.000 0.966 294 T HN 0.767 nan 8.240 nan 0.000 0.540 295 N N 2.463 121.085 118.700 -0.130 0.000 2.420 295 N HA 0.080 4.820 4.740 -0.000 0.000 0.185 295 N C 0.095 175.576 175.510 -0.049 0.000 1.033 295 N CA 0.698 53.711 53.050 -0.061 0.000 0.879 295 N CB 0.475 38.941 38.487 -0.036 0.000 1.071 295 N HN 0.468 nan 8.380 nan 0.000 0.437 296 R N -0.153 120.230 120.500 -0.195 0.000 2.439 296 R HA 0.306 4.646 4.340 -0.000 0.000 0.310 296 R C -1.209 174.831 176.300 -0.433 0.000 0.955 296 R CA -0.554 55.305 56.100 -0.402 0.000 0.853 296 R CB 1.214 31.000 30.300 -0.857 0.000 1.171 296 R HN 0.021 nan 8.270 nan 0.000 0.449 297 F N 3.225 123.018 119.950 -0.262 0.000 2.404 297 F HA 0.324 4.851 4.527 -0.000 0.000 0.358 297 F C -0.025 175.651 175.800 -0.207 0.000 1.120 297 F CA -0.492 57.448 58.000 -0.101 0.000 1.144 297 F CB 0.617 39.618 39.000 0.003 0.000 1.133 297 F HN 0.326 nan 8.300 nan 0.000 0.495 298 F N 3.371 123.422 119.950 0.168 0.000 2.361 298 F HA 0.516 5.043 4.527 -0.000 0.000 0.364 298 F C -0.316 175.643 175.800 0.265 0.000 1.120 298 F CA -0.941 57.170 58.000 0.185 0.000 1.102 298 F CB 1.039 39.993 39.000 -0.078 0.000 1.183 298 F HN 0.020 nan 8.300 nan 0.000 0.476 299 V N 3.167 123.354 119.914 0.455 0.000 2.487 299 V HA 0.235 4.354 4.120 -0.000 0.000 0.298 299 V C 0.140 176.338 176.094 0.173 0.000 1.028 299 V CA -1.003 61.399 62.300 0.171 0.000 0.860 299 V CB 1.315 33.028 31.823 -0.183 0.000 0.991 299 V HN 0.677 nan 8.190 nan 0.000 0.427 300 H N 3.036 121.940 119.070 -0.277 0.000 2.871 300 H HA 0.108 4.664 4.556 -0.000 0.000 0.355 300 H C 1.012 176.246 175.328 -0.157 0.000 1.092 300 H CA 0.618 56.253 56.048 -0.689 0.000 1.420 300 H CB 1.196 30.562 29.762 -0.660 0.000 1.400 300 H HN 0.837 nan 8.280 nan 0.000 0.604 301 E N 3.534 123.302 120.200 -0.720 0.000 2.058 301 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 301 E C 2.117 178.661 176.600 -0.094 0.000 0.997 301 E CA 0.789 56.997 56.400 -0.321 0.000 0.801 301 E CB 0.058 29.519 29.700 -0.397 0.000 0.746 301 E HN 0.604 nan 8.360 nan 0.000 0.450 302 R N 0.552 121.030 120.500 -0.037 0.000 2.249 302 R HA -0.110 4.230 4.340 -0.000 0.000 0.230 302 R C 1.725 178.129 176.300 0.173 0.000 1.121 302 R CA 1.265 57.463 56.100 0.163 0.000 0.997 302 R CB 0.118 30.595 30.300 0.296 0.000 0.867 302 R HN 0.197 nan 8.270 nan 0.000 0.465 303 V N -4.700 115.327 119.914 0.188 0.000 3.252 303 V HA 0.102 4.222 4.120 -0.000 0.000 0.320 303 V C 1.064 177.279 176.094 0.201 0.000 1.459 303 V CA -0.521 61.885 62.300 0.177 0.000 1.095 303 V CB -0.516 31.403 31.823 0.160 0.000 0.997 303 V HN 0.074 nan 8.190 nan 0.000 0.469 304 Y N 1.986 122.336 120.300 0.082 0.000 2.165 304 Y HA -0.177 4.372 4.550 -0.000 0.000 0.286 304 Y C 2.257 178.239 175.900 0.136 0.000 1.155 304 Y CA 2.582 60.748 58.100 0.109 0.000 1.164 304 Y CB 0.217 38.699 38.460 0.035 0.000 0.978 304 Y HN 0.324 nan 8.280 nan 0.000 0.513 305 D N -0.673 119.890 120.400 0.271 0.000 2.144 305 D HA -0.081 4.559 4.640 -0.000 0.000 0.207 305 D C 2.294 178.650 176.300 0.093 0.000 0.970 305 D CA 1.154 55.255 54.000 0.169 0.000 0.853 305 D CB -0.536 40.344 40.800 0.132 0.000 1.007 305 D HN 0.401 nan 8.370 nan 0.000 0.469 306 A N 1.187 124.072 122.820 0.109 0.000 1.927 306 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 306 A C 2.084 179.722 177.584 0.090 0.000 1.185 306 A CA 1.392 53.482 52.037 0.089 0.000 0.639 306 A CB -1.095 17.969 19.000 0.107 0.000 0.820 306 A HN 0.263 nan 8.150 nan 0.000 0.451 307 F N 0.812 120.747 119.950 -0.025 0.000 2.102 307 F HA -0.020 4.506 4.527 -0.000 0.000 0.298 307 F C 2.512 178.240 175.800 -0.121 0.000 1.105 307 F CA 1.210 59.170 58.000 -0.066 0.000 1.239 307 F CB -0.599 38.356 39.000 -0.076 0.000 0.991 307 F HN 0.248 nan 8.300 nan 0.000 0.474 308 A N 0.215 122.893 122.820 -0.236 0.000 1.873 308 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 308 A C 2.002 179.421 177.584 -0.275 0.000 1.186 308 A CA 1.859 53.688 52.037 -0.346 0.000 0.616 308 A CB -1.090 17.807 19.000 -0.171 0.000 0.823 308 A HN 0.453 nan 8.150 nan 0.000 0.442 309 D N 0.055 120.366 120.400 -0.149 0.000 2.116 309 D HA -0.153 4.487 4.640 -0.000 0.000 0.193 309 D C 1.839 178.051 176.300 -0.148 0.000 0.998 309 D CA 1.301 55.234 54.000 -0.112 0.000 0.836 309 D CB -0.204 40.565 40.800 -0.051 0.000 0.951 309 D HN 0.245 nan 8.370 nan 0.000 0.449 310 K N 0.295 120.593 120.400 -0.170 0.000 2.103 310 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 310 K C 2.160 178.600 176.600 -0.267 0.000 1.052 310 K CA 0.056 56.239 56.287 -0.173 0.000 0.945 310 K CB -0.606 31.825 32.500 -0.116 0.000 0.722 310 K HN 0.150 nan 8.250 nan 0.000 0.443 311 L N 1.277 122.230 121.223 -0.451 0.000 1.970 311 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 311 L C 2.193 178.842 176.870 -0.369 0.000 1.071 311 L CA 2.374 56.892 54.840 -0.535 0.000 0.751 311 L CB -0.998 40.536 42.059 -0.876 0.000 0.889 311 L HN 0.132 nan 8.230 nan 0.000 0.432 312 A N -0.251 122.382 122.820 -0.312 0.000 1.883 312 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 312 A C 2.504 179.978 177.584 -0.184 0.000 1.186 312 A CA 2.448 54.351 52.037 -0.224 0.000 0.624 312 A CB -1.469 17.429 19.000 -0.170 0.000 0.822 312 A HN 0.702 nan 8.150 nan 0.000 0.444 313 A N -0.135 122.588 122.820 -0.162 0.000 1.884 313 A HA -0.022 4.297 4.320 -0.000 0.000 0.219 313 A C 2.562 180.067 177.584 -0.131 0.000 1.197 313 A CA 2.943 54.905 52.037 -0.124 0.000 0.637 313 A CB -1.248 17.690 19.000 -0.104 0.000 0.827 313 A HN 1.229 nan 8.150 nan 0.000 0.450 314 A N -0.912 121.813 122.820 -0.159 0.000 1.858 314 A HA 0.001 4.320 4.320 -0.000 0.000 0.216 314 A C 2.181 179.654 177.584 -0.185 0.000 1.190 314 A CA 1.760 53.705 52.037 -0.154 0.000 0.617 314 A CB -1.117 17.786 19.000 -0.162 0.000 0.827 314 A HN 0.539 nan 8.150 nan 0.000 0.443 315 V N 1.435 121.196 119.914 -0.255 0.000 2.546 315 V HA -0.266 3.853 4.120 -0.000 0.000 0.254 315 V C 2.774 178.736 176.094 -0.221 0.000 1.076 315 V CA 2.293 64.396 62.300 -0.329 0.000 1.087 315 V CB -0.960 30.617 31.823 -0.411 0.000 0.674 315 V HN 0.807 nan 8.190 nan 0.000 0.470 316 S N -0.108 115.499 115.700 -0.156 0.000 2.489 316 S HA -0.040 4.429 4.470 -0.000 0.000 0.228 316 S C 2.024 176.575 174.600 -0.082 0.000 0.995 316 S CA 0.966 59.104 58.200 -0.104 0.000 0.934 316 S CB -0.281 62.869 63.200 -0.084 0.000 0.771 316 S HN 0.652 nan 8.310 nan 0.000 0.522 317 K N 1.146 121.492 120.400 -0.089 0.000 2.296 317 K HA 0.556 4.876 4.320 -0.000 0.000 0.200 317 K C 1.039 177.604 176.600 -0.057 0.000 1.048 317 K CA 1.065 57.314 56.287 -0.065 0.000 0.966 317 K CB -1.686 30.777 32.500 -0.061 0.000 0.754 317 K HN 0.821 nan 8.250 nan 0.000 0.466 318 L N 1.525 122.702 121.223 -0.077 0.000 2.313 318 L HA 0.747 5.087 4.340 -0.000 0.000 0.282 318 L C 0.648 177.496 176.870 -0.038 0.000 1.092 318 L CA -0.371 54.434 54.840 -0.059 0.000 0.831 318 L CB -0.558 41.449 42.059 -0.087 0.000 1.159 318 L HN 0.596 nan 8.230 nan 0.000 0.442 319 K N 4.374 124.764 120.400 -0.017 0.000 2.347 319 K HA 0.661 4.981 4.320 -0.000 0.000 0.262 319 K C -0.247 176.353 176.600 -0.001 0.000 1.052 319 K CA -0.240 56.042 56.287 -0.008 0.000 0.946 319 K CB 0.544 33.043 32.500 -0.003 0.000 1.220 319 K HN 1.231 nan 8.250 nan 0.000 0.450 320 V N 1.315 121.214 119.914 -0.025 0.000 2.814 320 V HA 0.551 4.671 4.120 -0.000 0.000 0.307 320 V C 1.188 177.284 176.094 0.003 0.000 1.089 320 V CA 0.708 62.989 62.300 -0.031 0.000 1.212 320 V CB 0.469 32.148 31.823 -0.240 0.000 0.912 320 V HN 1.243 nan 8.190 nan 0.000 0.497 321 G N 1.986 110.888 108.800 0.170 0.000 2.338 321 G HA2 0.613 4.573 3.960 -0.000 0.000 0.295 321 G HA3 0.613 4.573 3.960 -0.000 0.000 0.295 321 G C -0.637 174.487 174.900 0.372 0.000 1.461 321 G CA -0.509 44.697 45.100 0.178 0.000 0.817 321 G HN 0.949 nan 8.290 nan 0.000 0.556 322 R N -0.751 119.922 120.500 0.288 0.000 2.698 322 R HA 0.529 4.869 4.340 -0.000 0.000 0.266 322 R C 1.727 178.124 176.300 0.163 0.000 1.026 322 R CA 1.239 57.514 56.100 0.291 0.000 1.102 322 R CB -0.244 30.170 30.300 0.190 0.000 0.978 322 R HN 2.264 nan 8.270 nan 0.000 0.436 323 G N -0.364 108.512 108.800 0.127 0.000 2.509 323 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 323 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 323 G C 1.370 176.307 174.900 0.063 0.000 1.124 323 G CA 1.463 46.610 45.100 0.080 0.000 0.776 323 G HN 1.016 nan 8.290 nan 0.000 0.547 324 T N -1.904 112.687 114.554 0.061 0.000 3.144 324 T HA 0.231 4.581 4.350 -0.000 0.000 0.249 324 T C 0.535 175.259 174.700 0.040 0.000 1.089 324 T CA -0.103 62.023 62.100 0.044 0.000 0.989 324 T CB 0.242 69.132 68.868 0.037 0.000 0.992 324 T HN 0.366 nan 8.240 nan 0.000 0.540 325 E N 1.520 121.747 120.200 0.046 0.000 2.179 325 E HA 0.389 4.739 4.350 -0.000 0.000 0.275 325 E C -0.956 175.665 176.600 0.034 0.000 0.945 325 E CA -0.614 55.809 56.400 0.038 0.000 0.792 325 E CB 1.525 31.249 29.700 0.041 0.000 1.125 325 E HN 0.155 nan 8.360 nan 0.000 0.397 326 S N 2.065 117.780 115.700 0.025 0.000 2.552 326 S HA 0.293 4.763 4.470 -0.000 0.000 0.289 326 S C 0.963 175.575 174.600 0.021 0.000 1.304 326 S CA 0.656 58.869 58.200 0.022 0.000 1.063 326 S CB 0.728 63.938 63.200 0.016 0.000 0.848 326 S HN 0.882 nan 8.310 nan 0.000 0.499 327 G N 1.335 110.147 108.800 0.020 0.000 2.155 327 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.257 327 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.257 327 G C 0.085 174.998 174.900 0.022 0.000 0.983 327 G CA -0.041 45.069 45.100 0.017 0.000 0.676 327 G HN 1.213 nan 8.290 nan 0.000 0.528 328 A N 0.120 122.959 122.820 0.032 0.000 2.260 328 A HA 0.791 5.111 4.320 -0.000 0.000 0.308 328 A C 1.110 178.722 177.584 0.045 0.000 1.254 328 A CA 0.872 52.936 52.037 0.045 0.000 0.874 328 A CB 0.728 19.768 19.000 0.067 0.000 1.153 328 A HN 1.273 nan 8.150 nan 0.000 0.527 329 T N -0.085 114.494 114.554 0.042 0.000 3.058 329 T HA 0.362 4.712 4.350 -0.000 0.000 0.278 329 T C -0.010 174.719 174.700 0.048 0.000 0.974 329 T CA 0.110 62.233 62.100 0.039 0.000 0.893 329 T CB -0.402 68.482 68.868 0.026 0.000 1.138 329 T HN 0.347 nan 8.240 nan 0.000 0.529 330 L N 2.323 123.579 121.223 0.055 0.000 2.388 330 L HA 0.692 5.032 4.340 -0.000 0.000 0.267 330 L C 0.763 177.664 176.870 0.052 0.000 0.995 330 L CA -1.096 53.780 54.840 0.059 0.000 0.864 330 L CB 1.462 43.564 42.059 0.072 0.000 1.216 330 L HN 0.286 nan 8.230 nan 0.000 0.430 331 G N 3.071 111.869 108.800 -0.004 0.000 2.653 331 G HA2 0.435 4.394 3.960 -0.000 0.000 0.265 331 G HA3 0.435 4.394 3.960 -0.000 0.000 0.265 331 G C -2.513 172.169 174.900 -0.364 0.000 1.237 331 G CA -0.846 44.194 45.100 -0.100 0.000 0.946 331 G HN 0.281 nan 8.290 nan 0.000 0.522 332 P HA 0.178 nan 4.420 nan 0.000 0.274 332 P C -0.162 176.912 177.300 -0.377 0.000 1.237 332 P CA -0.664 61.854 63.100 -0.969 0.000 0.793 332 P CB 0.881 31.916 31.700 -1.109 0.000 0.977 333 L N 1.747 122.825 121.223 -0.242 0.000 2.473 333 L HA 0.047 4.387 4.340 -0.000 0.000 0.265 333 L C 2.167 178.926 176.870 -0.184 0.000 1.243 333 L CA 0.303 55.061 54.840 -0.136 0.000 0.822 333 L CB -1.006 41.010 42.059 -0.073 0.000 1.101 333 L HN 0.422 nan 8.230 nan 0.000 0.507 334 I N 0.633 121.050 120.570 -0.255 0.000 2.206 334 I HA -0.117 4.053 4.170 -0.000 0.000 0.239 334 I C 0.545 176.502 176.117 -0.267 0.000 1.078 334 I CA 0.748 61.844 61.300 -0.340 0.000 1.367 334 I CB 0.099 37.686 38.000 -0.688 0.000 1.078 334 I HN 0.937 nan 8.210 nan 0.000 0.413 335 N N -1.309 117.222 118.700 -0.281 0.000 2.405 335 N HA 0.119 4.858 4.740 -0.000 0.000 0.285 335 N C 0.382 175.827 175.510 -0.110 0.000 1.262 335 N CA -0.597 52.344 53.050 -0.182 0.000 0.773 335 N CB 0.502 38.861 38.487 -0.212 0.000 1.490 335 N HN -0.098 nan 8.380 nan 0.000 0.486 336 E N 0.480 120.642 120.200 -0.063 0.000 2.118 336 E HA -0.160 4.189 4.350 -0.000 0.000 0.195 336 E C 1.527 178.106 176.600 -0.035 0.000 0.992 336 E CA 1.493 57.879 56.400 -0.024 0.000 0.804 336 E CB -0.418 29.275 29.700 -0.011 0.000 0.741 336 E HN 0.722 nan 8.360 nan 0.000 0.458 337 A N 0.799 123.584 122.820 -0.058 0.000 1.972 337 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 337 A C 2.337 179.879 177.584 -0.070 0.000 1.169 337 A CA 1.938 53.941 52.037 -0.056 0.000 0.635 337 A CB -0.426 18.538 19.000 -0.061 0.000 0.810 337 A HN 0.312 nan 8.150 nan 0.000 0.446 338 A N -0.574 122.192 122.820 -0.091 0.000 1.930 338 A HA 0.130 4.449 4.320 -0.000 0.000 0.215 338 A C 2.133 179.655 177.584 -0.103 0.000 1.176 338 A CA 1.434 53.417 52.037 -0.090 0.000 0.632 338 A CB -0.662 18.282 19.000 -0.092 0.000 0.819 338 A HN 0.420 nan 8.150 nan 0.000 0.445 339 V N 0.317 120.189 119.914 -0.071 0.000 2.427 339 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 339 V C 3.066 179.123 176.094 -0.062 0.000 1.051 339 V CA 2.380 64.651 62.300 -0.048 0.000 1.048 339 V CB -1.425 30.445 31.823 0.078 0.000 0.666 339 V HN 0.661 nan 8.190 nan 0.000 0.456 340 K N 0.483 120.867 120.400 -0.028 0.000 2.097 340 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 340 K C 2.079 178.658 176.600 -0.035 0.000 1.050 340 K CA 1.870 58.153 56.287 -0.007 0.000 0.938 340 K CB -0.517 31.985 32.500 0.003 0.000 0.718 340 K HN 0.417 nan 8.250 nan 0.000 0.442 341 K N 0.259 120.612 120.400 -0.078 0.000 2.366 341 K HA 0.087 4.407 4.320 -0.000 0.000 0.198 341 K C 1.851 178.341 176.600 -0.185 0.000 1.044 341 K CA 0.790 57.018 56.287 -0.098 0.000 0.973 341 K CB -0.216 32.209 32.500 -0.125 0.000 0.767 341 K HN 0.219 nan 8.250 nan 0.000 0.475 342 V N 0.713 120.458 119.914 -0.283 0.000 2.407 342 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 342 V C 1.795 177.734 176.094 -0.259 0.000 1.055 342 V CA 1.881 63.915 62.300 -0.443 0.000 1.049 342 V CB -0.430 30.746 31.823 -1.078 0.000 0.662 342 V HN 0.348 nan 8.190 nan 0.000 0.455 343 E N 0.174 120.293 120.200 -0.135 0.000 2.046 343 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 343 E C 2.443 179.094 176.600 0.085 0.000 0.982 343 E CA 1.372 57.809 56.400 0.063 0.000 0.800 343 E CB -0.279 29.497 29.700 0.126 0.000 0.756 343 E HN 0.500 nan 8.360 nan 0.000 0.449 344 S N -0.129 115.620 115.700 0.082 0.000 2.368 344 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 344 S C 1.854 176.550 174.600 0.160 0.000 1.030 344 S CA 1.113 59.383 58.200 0.116 0.000 0.999 344 S CB -0.245 63.029 63.200 0.124 0.000 0.844 344 S HN 0.363 nan 8.310 nan 0.000 0.459 345 H N 0.060 119.137 119.070 0.011 0.000 2.326 345 H HA 0.004 4.559 4.556 -0.000 0.000 0.301 345 H C 2.201 177.547 175.328 0.030 0.000 1.081 345 H CA 1.679 57.741 56.048 0.023 0.000 1.334 345 H CB -0.131 29.641 29.762 0.018 0.000 1.385 345 H HN 0.392 nan 8.280 nan 0.000 0.504 346 I N 0.674 121.338 120.570 0.155 0.000 2.226 346 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 346 I C 2.845 179.013 176.117 0.084 0.000 1.100 346 I CA 0.919 62.288 61.300 0.115 0.000 1.374 346 I CB -0.216 37.871 38.000 0.145 0.000 1.057 346 I HN 0.226 nan 8.210 nan 0.000 0.413 347 A N 0.273 123.143 122.820 0.083 0.000 1.873 347 A HA -0.295 4.025 4.320 -0.000 0.000 0.215 347 A C 2.010 179.615 177.584 0.035 0.000 1.186 347 A CA 2.246 54.318 52.037 0.059 0.000 0.616 347 A CB -0.759 18.277 19.000 0.060 0.000 0.823 347 A HN 0.436 nan 8.150 nan 0.000 0.442 348 D N -0.356 120.060 120.400 0.026 0.000 2.182 348 D HA -0.037 4.603 4.640 -0.000 0.000 0.201 348 D C 1.934 178.229 176.300 -0.008 0.000 0.986 348 D CA 1.534 55.534 54.000 0.001 0.000 0.847 348 D CB -0.127 40.657 40.800 -0.027 0.000 0.942 348 D HN 0.353 nan 8.370 nan 0.000 0.467 349 A N -0.237 122.579 122.820 -0.006 0.000 1.854 349 A HA -0.031 4.289 4.320 -0.000 0.000 0.214 349 A C 2.041 179.616 177.584 -0.015 0.000 1.192 349 A CA 0.755 52.780 52.037 -0.020 0.000 0.611 349 A CB -0.784 18.204 19.000 -0.020 0.000 0.832 349 A HN 0.269 nan 8.150 nan 0.000 0.442 350 L N -0.025 121.200 121.223 0.003 0.000 2.043 350 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 350 L C 2.945 179.814 176.870 -0.001 0.000 1.075 350 L CA 2.069 56.911 54.840 0.004 0.000 0.752 350 L CB -1.139 40.931 42.059 0.018 0.000 0.891 350 L HN 0.430 nan 8.230 nan 0.000 0.432 351 A N -0.714 122.107 122.820 0.002 0.000 1.930 351 A HA -0.154 4.165 4.320 -0.000 0.000 0.217 351 A C 2.477 180.057 177.584 -0.007 0.000 1.175 351 A CA 2.071 54.108 52.037 -0.000 0.000 0.627 351 A CB -0.664 18.339 19.000 0.004 0.000 0.815 351 A HN 0.380 nan 8.150 nan 0.000 0.443 352 K N -1.222 119.171 120.400 -0.012 0.000 2.418 352 K HA 0.359 4.679 4.320 -0.000 0.000 0.195 352 K C 1.280 177.864 176.600 -0.025 0.000 1.035 352 K CA 1.363 57.640 56.287 -0.017 0.000 1.003 352 K CB -0.724 31.765 32.500 -0.019 0.000 0.793 352 K HN 1.713 nan 8.250 nan 0.000 0.494 353 G N -2.266 106.517 108.800 -0.029 0.000 2.789 353 G HA2 0.380 4.339 3.960 -0.000 0.000 0.218 353 G HA3 0.380 4.339 3.960 -0.000 0.000 0.218 353 G C 0.116 174.991 174.900 -0.042 0.000 0.980 353 G CA 0.152 45.231 45.100 -0.035 0.000 0.848 353 G HN 1.102 nan 8.290 nan 0.000 0.591 354 A N 0.266 123.063 122.820 -0.038 0.000 2.303 354 A HA 0.904 5.224 4.320 -0.000 0.000 0.317 354 A C 0.481 178.055 177.584 -0.016 0.000 1.149 354 A CA 0.188 52.204 52.037 -0.036 0.000 0.822 354 A CB 1.162 20.136 19.000 -0.043 0.000 1.131 354 A HN 0.774 nan 8.150 nan 0.000 0.493 355 S N 0.041 115.735 115.700 -0.010 0.000 2.690 355 S HA 0.642 5.112 4.470 -0.000 0.000 0.291 355 S C -0.439 174.164 174.600 0.005 0.000 1.138 355 S CA -0.480 57.718 58.200 -0.002 0.000 1.013 355 S CB 1.220 64.420 63.200 -0.001 0.000 1.053 355 S HN 0.652 nan 8.310 nan 0.000 0.539 356 L N 0.882 122.109 121.223 0.005 0.000 2.358 356 L HA 0.603 4.943 4.340 -0.000 0.000 0.268 356 L C 0.416 177.285 176.870 -0.002 0.000 1.032 356 L CA 0.071 54.915 54.840 0.008 0.000 0.805 356 L CB 1.306 43.372 42.059 0.012 0.000 1.253 356 L HN 0.884 nan 8.230 nan 0.000 0.452 357 M N -0.599 118.996 119.600 -0.008 0.000 1.905 357 M HA 0.178 4.658 4.480 -0.000 0.000 0.222 357 M C -0.504 175.776 176.300 -0.032 0.000 1.280 357 M CA 0.193 55.479 55.300 -0.025 0.000 0.985 357 M CB 1.055 33.631 32.600 -0.040 0.000 1.689 357 M HN 0.624 nan 8.290 nan 0.000 0.600 358 T N -0.543 113.997 114.554 -0.025 0.000 2.932 358 T HA 0.570 4.919 4.350 -0.000 0.000 0.318 358 T C 0.200 174.899 174.700 -0.003 0.000 1.265 358 T CA 0.403 62.488 62.100 -0.026 0.000 1.036 358 T CB 1.376 70.214 68.868 -0.050 0.000 1.209 358 T HN 0.718 nan 8.240 nan 0.000 0.484 359 G N 2.828 111.621 108.800 -0.010 0.000 2.629 359 G HA2 0.115 4.075 3.960 -0.000 0.000 0.313 359 G HA3 0.115 4.075 3.960 -0.000 0.000 0.313 359 G C 1.106 175.996 174.900 -0.017 0.000 1.217 359 G CA 1.718 46.810 45.100 -0.013 0.000 0.994 359 G HN 2.370 nan 8.290 nan 0.000 0.549 360 G N -3.200 105.600 108.800 -0.001 0.000 2.612 360 G HA2 0.477 4.437 3.960 -0.000 0.000 0.200 360 G HA3 0.477 4.437 3.960 -0.000 0.000 0.200 360 G C 0.722 175.619 174.900 -0.004 0.000 1.053 360 G CA 1.466 46.595 45.100 0.049 0.000 0.707 360 G HN 2.323 nan 8.290 nan 0.000 0.497 361 K N 0.693 120.953 120.400 -0.234 0.000 2.313 361 K HA 0.905 5.224 4.320 -0.000 0.000 0.235 361 K C 0.472 176.564 176.600 -0.847 0.000 1.035 361 K CA -0.144 55.919 56.287 -0.372 0.000 0.868 361 K CB 0.431 32.840 32.500 -0.152 0.000 1.232 361 K HN 0.619 nan 8.250 nan 0.000 0.459 362 R N 1.266 121.371 120.500 -0.660 0.000 2.758 362 R HA 0.032 4.372 4.340 -0.000 0.000 0.263 362 R C 0.290 176.434 176.300 -0.259 0.000 1.010 362 R CA -0.151 55.660 56.100 -0.481 0.000 1.114 362 R CB 0.089 30.351 30.300 -0.063 0.000 0.985 362 R HN 0.730 nan 8.270 nan 0.000 0.439 363 H N 0.513 119.476 119.070 -0.178 0.000 2.505 363 H HA 0.132 4.687 4.556 -0.000 0.000 0.351 363 H C 0.574 175.856 175.328 -0.077 0.000 1.151 363 H CA 0.215 56.207 56.048 -0.093 0.000 1.339 363 H CB 1.632 31.405 29.762 0.017 0.000 1.483 363 H HN 0.730 nan 8.280 nan 0.000 0.558 364 A N 4.101 126.611 122.820 -0.518 0.000 2.125 364 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 364 A C 2.526 180.021 177.584 -0.148 0.000 1.156 364 A CA 1.551 53.405 52.037 -0.305 0.000 0.671 364 A CB -0.979 17.800 19.000 -0.369 0.000 0.794 364 A HN 0.615 nan 8.150 nan 0.000 0.459 365 L N -1.904 119.297 121.223 -0.037 0.000 2.554 365 L HA 0.465 4.805 4.340 -0.000 0.000 0.226 365 L C 1.647 178.453 176.870 -0.106 0.000 1.137 365 L CA 1.289 56.024 54.840 -0.176 0.000 0.863 365 L CB -2.080 39.641 42.059 -0.564 0.000 0.985 365 L HN 1.640 nan 8.230 nan 0.000 0.451 366 G N -2.085 106.718 108.800 0.005 0.000 2.693 366 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.226 366 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.226 366 G C 0.310 175.303 174.900 0.155 0.000 1.354 366 G CA 0.533 45.606 45.100 -0.046 0.000 0.873 366 G HN 1.683 nan 8.290 nan 0.000 0.562 367 H N -2.301 116.875 119.070 0.177 0.000 1.453 367 H HA -0.300 4.256 4.556 -0.000 0.000 0.090 367 H C 2.180 177.583 175.328 0.125 0.000 0.605 367 H CA 3.078 59.212 56.048 0.143 0.000 1.901 367 H CB -1.391 28.471 29.762 0.166 0.000 2.257 367 H HN 1.709 nan 8.280 nan 0.000 0.961 368 G N -0.117 108.841 108.800 0.263 0.000 2.850 368 G HA2 0.215 4.175 3.960 -0.000 0.000 0.211 368 G HA3 0.215 4.175 3.960 -0.000 0.000 0.211 368 G C -0.256 174.711 174.900 0.113 0.000 1.124 368 G CA -0.080 45.073 45.100 0.088 0.000 0.769 368 G HN 0.214 nan 8.290 nan 0.000 0.535 369 F N 1.114 121.161 119.950 0.161 0.000 2.539 369 F HA 0.318 4.845 4.527 -0.000 0.000 0.393 369 F C 0.007 175.936 175.800 0.214 0.000 1.032 369 F CA -0.078 58.006 58.000 0.140 0.000 1.120 369 F CB 0.055 39.115 39.000 0.099 0.000 1.014 369 F HN -0.038 nan 8.300 nan 0.000 0.546 370 F N 2.755 122.816 119.950 0.185 0.000 2.546 370 F HA 0.357 4.884 4.527 -0.000 0.000 0.320 370 F C 0.083 175.978 175.800 0.158 0.000 1.076 370 F CA -1.105 56.992 58.000 0.161 0.000 0.928 370 F CB 1.226 40.283 39.000 0.095 0.000 1.189 370 F HN 0.333 nan 8.300 nan 0.000 0.465 371 E N 5.830 125.971 120.200 -0.099 0.000 2.344 371 E HA 0.180 4.529 4.350 -0.000 0.000 0.270 371 E C -2.257 174.472 176.600 0.214 0.000 1.021 371 E CA -1.953 54.480 56.400 0.054 0.000 0.887 371 E CB 0.648 30.306 29.700 -0.071 0.000 0.997 371 E HN 0.151 nan 8.360 nan 0.000 0.429 372 P HA -0.057 nan 4.420 nan 0.000 0.258 372 P C -1.071 176.343 177.300 0.189 0.000 1.187 372 P CA 0.317 63.558 63.100 0.234 0.000 0.767 372 P CB 0.486 32.222 31.700 0.060 0.000 0.770 373 T N 2.502 117.223 114.554 0.278 0.000 2.856 373 T HA 0.466 4.816 4.350 -0.000 0.000 0.283 373 T C -0.213 174.567 174.700 0.132 0.000 1.008 373 T CA -0.581 61.630 62.100 0.184 0.000 0.997 373 T CB 1.608 70.618 68.868 0.236 0.000 0.992 373 T HN 0.044 nan 8.240 nan 0.000 0.454 374 V N 3.519 123.457 119.914 0.039 0.000 2.443 374 V HA 0.425 4.544 4.120 -0.000 0.000 0.293 374 V C -0.627 175.451 176.094 -0.027 0.000 1.021 374 V CA -0.759 61.518 62.300 -0.039 0.000 0.848 374 V CB 1.563 33.316 31.823 -0.118 0.000 0.998 374 V HN 0.737 nan 8.190 nan 0.000 0.424 375 L N 5.407 126.614 121.223 -0.028 0.000 2.276 375 L HA 0.525 4.865 4.340 -0.000 0.000 0.286 375 L C 0.580 177.444 176.870 -0.010 0.000 1.024 375 L CA -0.195 54.642 54.840 -0.006 0.000 0.826 375 L CB 1.948 44.016 42.059 0.015 0.000 1.211 375 L HN 0.767 nan 8.230 nan 0.000 0.422 376 T N -0.991 113.572 114.554 0.015 0.000 2.902 376 T HA 0.492 4.842 4.350 -0.000 0.000 0.280 376 T C 0.940 175.669 174.700 0.048 0.000 0.992 376 T CA -0.045 62.109 62.100 0.089 0.000 1.015 376 T CB 1.611 70.557 68.868 0.130 0.000 1.044 376 T HN 0.841 nan 8.240 nan 0.000 0.520 377 G N 0.272 109.121 108.800 0.082 0.000 2.314 377 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.292 377 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.292 377 G C -0.176 174.640 174.900 -0.139 0.000 1.059 377 G CA -0.082 44.987 45.100 -0.052 0.000 0.982 377 G HN 0.977 nan 8.290 nan 0.000 0.505 378 V N -0.357 119.396 119.914 -0.267 0.000 2.394 378 V HA 0.866 4.986 4.120 -0.000 0.000 0.282 378 V C 0.659 176.292 176.094 -0.770 0.000 1.031 378 V CA 0.237 62.192 62.300 -0.576 0.000 0.881 378 V CB 0.984 32.313 31.823 -0.823 0.000 0.982 378 V HN 0.928 nan 8.190 nan 0.000 0.451 379 K N 6.257 126.402 120.400 -0.424 0.000 2.380 379 K HA 0.718 5.037 4.320 -0.000 0.000 0.243 379 K C -1.894 174.741 176.600 0.059 0.000 1.071 379 K CA -0.976 55.228 56.287 -0.139 0.000 0.942 379 K CB -0.165 32.305 32.500 -0.050 0.000 1.324 379 K HN 0.474 nan 8.250 nan 0.000 0.517 380 P HA -0.079 nan 4.420 nan 0.000 0.222 380 P C -0.334 177.047 177.300 0.135 0.000 1.153 380 P CA 0.907 64.136 63.100 0.215 0.000 0.798 380 P CB -0.054 31.753 31.700 0.178 0.000 0.796 381 D N 0.666 121.111 120.400 0.076 0.000 2.713 381 D HA 0.247 4.886 4.640 -0.000 0.000 0.229 381 D C 0.108 176.422 176.300 0.024 0.000 1.136 381 D CA 0.072 54.099 54.000 0.046 0.000 1.010 381 D CB -0.338 40.480 40.800 0.030 0.000 1.084 381 D HN 0.167 nan 8.370 nan 0.000 0.495 382 M N 0.005 119.627 119.600 0.037 0.000 2.603 382 M HA 0.114 4.593 4.480 -0.000 0.000 0.275 382 M C 0.109 176.406 176.300 -0.006 0.000 1.226 382 M CA -0.855 54.447 55.300 0.004 0.000 0.870 382 M CB 2.632 35.223 32.600 -0.014 0.000 1.716 382 M HN -0.264 nan 8.290 nan 0.000 0.482 383 D N 0.610 120.955 120.400 -0.092 0.000 2.084 383 D HA -0.114 4.525 4.640 -0.000 0.000 0.194 383 D C 1.574 177.722 176.300 -0.253 0.000 0.990 383 D CA 1.422 55.290 54.000 -0.219 0.000 0.826 383 D CB 0.205 40.757 40.800 -0.413 0.000 0.971 383 D HN 0.362 nan 8.370 nan 0.000 0.453 384 V N 0.668 120.444 119.914 -0.229 0.000 3.330 384 V HA -0.063 4.057 4.120 -0.000 0.000 0.273 384 V C 1.392 177.604 176.094 0.196 0.000 1.179 384 V CA 1.428 63.762 62.300 0.057 0.000 1.174 384 V CB -0.516 31.438 31.823 0.220 0.000 0.794 384 V HN 0.185 nan 8.190 nan 0.000 0.527 385 A N -0.932 122.002 122.820 0.190 0.000 2.500 385 A HA 0.633 4.952 4.320 -0.000 0.000 0.267 385 A C 1.390 179.088 177.584 0.190 0.000 1.290 385 A CA 0.613 52.795 52.037 0.243 0.000 0.928 385 A CB -0.116 19.105 19.000 0.370 0.000 1.066 385 A HN 0.602 nan 8.150 nan 0.000 0.516 386 K N -0.122 120.384 120.400 0.177 0.000 2.614 386 K HA 0.347 4.666 4.320 -0.000 0.000 0.192 386 K C -0.363 176.399 176.600 0.270 0.000 1.398 386 K CA 0.153 56.574 56.287 0.224 0.000 1.074 386 K CB 0.094 32.697 32.500 0.171 0.000 1.182 386 K HN 0.418 nan 8.250 nan 0.000 0.604 387 E N 0.758 121.095 120.200 0.229 0.000 2.290 387 E HA 0.204 4.553 4.350 -0.000 0.000 0.274 387 E C -1.409 175.351 176.600 0.267 0.000 0.889 387 E CA -0.574 55.982 56.400 0.260 0.000 0.760 387 E CB 2.031 31.928 29.700 0.329 0.000 1.206 387 E HN 0.428 nan 8.360 nan 0.000 0.419 388 E N 1.400 121.675 120.200 0.125 0.000 2.417 388 E HA 0.013 4.362 4.350 -0.000 0.000 0.261 388 E C 0.492 177.196 176.600 0.175 0.000 1.000 388 E CA 0.317 56.802 56.400 0.143 0.000 0.919 388 E CB 0.975 30.805 29.700 0.217 0.000 0.955 388 E HN 0.450 nan 8.360 nan 0.000 0.455 389 T N 2.921 117.535 114.554 0.099 0.000 2.639 389 T HA -0.144 4.206 4.350 -0.000 0.000 0.261 389 T C 0.496 175.248 174.700 0.086 0.000 1.053 389 T CA 0.696 62.761 62.100 -0.057 0.000 1.158 389 T CB -0.178 68.672 68.868 -0.029 0.000 0.863 389 T HN 0.639 nan 8.240 nan 0.000 0.413 390 F N 0.357 120.236 119.950 -0.117 0.000 2.844 390 F HA -0.097 4.429 4.527 -0.000 0.000 0.288 390 F C 0.681 176.437 175.800 -0.073 0.000 0.732 390 F CA 0.475 58.437 58.000 -0.064 0.000 1.378 390 F CB -1.507 37.495 39.000 0.004 0.000 1.597 390 F HN 0.443 nan 8.300 nan 0.000 0.376 391 G N -1.195 107.576 108.800 -0.048 0.000 2.708 391 G HA2 0.687 4.647 3.960 -0.000 0.000 0.289 391 G HA3 0.687 4.647 3.960 -0.000 0.000 0.289 391 G C -3.044 171.775 174.900 -0.135 0.000 1.416 391 G CA -1.144 43.902 45.100 -0.089 0.000 0.829 391 G HN -0.206 nan 8.290 nan 0.000 0.480 392 P HA 0.253 nan 4.420 nan 0.000 0.249 392 P C -0.958 176.310 177.300 -0.054 0.000 1.737 392 P CA -0.065 62.953 63.100 -0.137 0.000 1.128 392 P CB 0.426 32.251 31.700 0.207 0.000 1.942 393 L N 2.481 123.603 121.223 -0.169 0.000 2.372 393 L HA 0.686 5.026 4.340 -0.000 0.000 0.274 393 L C -0.723 176.143 176.870 -0.006 0.000 0.988 393 L CA -0.941 53.891 54.840 -0.014 0.000 0.833 393 L CB 1.847 43.917 42.059 0.019 0.000 1.236 393 L HN 0.168 nan 8.230 nan 0.000 0.410 394 A N 6.984 129.805 122.820 0.002 0.000 2.444 394 A HA 0.782 5.102 4.320 -0.000 0.000 0.332 394 A C -2.581 174.927 177.584 -0.128 0.000 1.430 394 A CA -1.256 50.659 52.037 -0.203 0.000 0.975 394 A CB -0.294 18.427 19.000 -0.465 0.000 1.147 394 A HN 0.498 nan 8.150 nan 0.000 0.524 395 P HA 0.402 nan 4.420 nan 0.000 0.291 395 P C -0.712 176.804 177.300 0.360 0.000 1.378 395 P CA -0.101 63.119 63.100 0.199 0.000 0.853 395 P CB 0.857 32.749 31.700 0.321 0.000 1.002 396 L N 4.123 125.447 121.223 0.169 0.000 2.289 396 L HA 0.529 4.869 4.340 -0.000 0.000 0.285 396 L C 0.222 177.313 176.870 0.368 0.000 1.049 396 L CA -0.582 54.409 54.840 0.252 0.000 0.804 396 L CB 0.329 42.355 42.059 -0.055 0.000 1.195 396 L HN 0.213 nan 8.230 nan 0.000 0.428 397 F N 0.388 120.426 119.950 0.147 0.000 2.541 397 F HA 0.804 5.330 4.527 -0.000 0.000 0.331 397 F C 0.706 176.817 175.800 0.517 0.000 1.057 397 F CA -0.891 57.255 58.000 0.243 0.000 0.975 397 F CB 1.466 40.461 39.000 -0.008 0.000 1.246 397 F HN 0.538 nan 8.300 nan 0.000 0.484 398 R N 1.323 122.188 120.500 0.609 0.000 2.604 398 R HA 0.835 5.174 4.340 -0.000 0.000 0.287 398 R C -1.578 175.011 176.300 0.482 0.000 0.970 398 R CA -0.620 55.754 56.100 0.455 0.000 0.946 398 R CB 1.070 31.405 30.300 0.058 0.000 1.127 398 R HN 0.774 nan 8.270 nan 0.000 0.473 399 F N -1.752 118.306 119.950 0.179 0.000 2.654 399 F HA 0.737 5.264 4.527 -0.000 0.000 0.308 399 F C 0.484 176.305 175.800 0.035 0.000 1.108 399 F CA -0.494 57.580 58.000 0.123 0.000 0.957 399 F CB 1.585 40.669 39.000 0.140 0.000 1.309 399 F HN 0.650 nan 8.300 nan 0.000 0.446 400 A N 1.340 124.241 122.820 0.134 0.000 1.963 400 A HA 0.450 4.770 4.320 -0.000 0.000 0.211 400 A C 0.704 178.479 177.584 0.318 0.000 1.380 400 A CA 0.811 52.883 52.037 0.058 0.000 0.690 400 A CB -0.953 18.086 19.000 0.064 0.000 1.060 400 A HN 0.963 nan 8.150 nan 0.000 0.498 401 S N -0.695 115.216 115.700 0.352 0.000 2.687 401 S HA 0.399 4.869 4.470 -0.000 0.000 0.283 401 S C 0.614 175.487 174.600 0.454 0.000 1.170 401 S CA 0.100 58.507 58.200 0.346 0.000 1.008 401 S CB 1.788 65.113 63.200 0.209 0.000 1.026 401 S HN 0.450 nan 8.310 nan 0.000 0.541 402 E N 0.660 121.097 120.200 0.394 0.000 2.031 402 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 402 E C 1.794 178.502 176.600 0.181 0.000 0.994 402 E CA 1.140 57.766 56.400 0.377 0.000 0.800 402 E CB -0.207 29.657 29.700 0.274 0.000 0.752 402 E HN 0.850 nan 8.360 nan 0.000 0.447 403 E N 0.601 120.880 120.200 0.132 0.000 2.114 403 E HA -0.284 4.066 4.350 -0.000 0.000 0.199 403 E C 2.041 178.669 176.600 0.047 0.000 1.008 403 E CA 1.402 57.845 56.400 0.071 0.000 0.810 403 E CB -0.107 29.632 29.700 0.066 0.000 0.739 403 E HN 0.327 nan 8.360 nan 0.000 0.456 404 E N 0.424 120.674 120.200 0.083 0.000 2.038 404 E HA -0.226 4.123 4.350 -0.000 0.000 0.195 404 E C 2.442 179.022 176.600 -0.034 0.000 1.000 404 E CA 1.249 57.688 56.400 0.065 0.000 0.803 404 E CB -0.236 29.553 29.700 0.147 0.000 0.750 404 E HN 0.260 nan 8.360 nan 0.000 0.448 405 L N 0.726 121.875 121.223 -0.124 0.000 2.079 405 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 405 L C 2.358 178.986 176.870 -0.403 0.000 1.081 405 L CA 1.159 55.717 54.840 -0.470 0.000 0.752 405 L CB -0.246 41.233 42.059 -0.967 0.000 0.896 405 L HN 0.011 nan 8.230 nan 0.000 0.433 406 V N 0.208 119.999 119.914 -0.205 0.000 2.407 406 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 406 V C 3.239 179.257 176.094 -0.127 0.000 1.055 406 V CA 2.375 64.591 62.300 -0.140 0.000 1.049 406 V CB -1.098 30.691 31.823 -0.057 0.000 0.662 406 V HN 0.667 nan 8.190 nan 0.000 0.455 407 R N -0.788 119.653 120.500 -0.099 0.000 2.092 407 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 407 R C 2.046 178.295 176.300 -0.084 0.000 1.119 407 R CA 1.705 57.765 56.100 -0.066 0.000 0.970 407 R CB -1.039 29.247 30.300 -0.024 0.000 0.864 407 R HN 0.404 nan 8.270 nan 0.000 0.440 408 L N 0.478 121.608 121.223 -0.155 0.000 2.027 408 L HA 0.117 4.457 4.340 -0.000 0.000 0.206 408 L C 2.963 179.660 176.870 -0.288 0.000 1.074 408 L CA 1.950 56.679 54.840 -0.186 0.000 0.745 408 L CB -1.001 40.892 42.059 -0.275 0.000 0.898 408 L HN 0.478 nan 8.230 nan 0.000 0.433 409 A N -0.551 121.975 122.820 -0.490 0.000 1.902 409 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 409 A C 1.824 179.437 177.584 0.047 0.000 1.181 409 A CA 1.753 53.591 52.037 -0.332 0.000 0.623 409 A CB -1.410 17.384 19.000 -0.343 0.000 0.818 409 A HN 0.545 nan 8.150 nan 0.000 0.443 410 N N 0.165 118.855 118.700 -0.017 0.000 2.558 410 N HA 0.344 5.084 4.740 -0.000 0.000 0.281 410 N C -0.046 175.441 175.510 -0.038 0.000 1.219 410 N CA 0.388 53.412 53.050 -0.043 0.000 0.942 410 N CB -0.091 38.332 38.487 -0.105 0.000 1.241 410 N HN 0.316 nan 8.380 nan 0.000 0.511 411 D N 0.293 120.701 120.400 0.014 0.000 3.058 411 D HA 0.189 4.829 4.640 -0.000 0.000 0.272 411 D C -0.072 176.263 176.300 0.058 0.000 1.350 411 D CA 0.037 54.054 54.000 0.028 0.000 0.863 411 D CB 0.043 40.874 40.800 0.051 0.000 1.064 411 D HN 0.429 nan 8.370 nan 0.000 0.488 412 T N -2.859 111.714 114.554 0.032 0.000 2.868 412 T HA 0.509 4.859 4.350 -0.000 0.000 0.306 412 T C 0.834 175.483 174.700 -0.084 0.000 1.224 412 T CA 0.121 62.254 62.100 0.057 0.000 1.012 412 T CB 1.316 70.323 68.868 0.232 0.000 1.221 412 T HN -0.107 nan 8.240 nan 0.000 0.499 413 E N 1.730 121.785 120.200 -0.241 0.000 2.482 413 E HA 0.275 4.625 4.350 -0.000 0.000 0.196 413 E C 0.058 176.370 176.600 -0.481 0.000 1.047 413 E CA 0.631 56.772 56.400 -0.431 0.000 0.869 413 E CB -0.398 28.938 29.700 -0.607 0.000 0.836 413 E HN 0.550 nan 8.360 nan 0.000 0.520 414 F N -1.127 118.804 119.950 -0.033 0.000 2.408 414 F HA 0.644 5.171 4.527 -0.000 0.000 0.325 414 F C 1.349 177.049 175.800 -0.167 0.000 1.082 414 F CA -0.608 57.377 58.000 -0.026 0.000 1.032 414 F CB 2.431 41.474 39.000 0.073 0.000 1.259 414 F HN -0.050 nan 8.300 nan 0.000 0.503 415 G N 1.304 110.166 108.800 0.103 0.000 5.072 415 G HA2 0.356 4.316 3.960 -0.000 0.000 0.208 415 G HA3 0.356 4.316 3.960 -0.000 0.000 0.208 415 G C -0.795 174.177 174.900 0.121 0.000 0.804 415 G CA -0.088 44.925 45.100 -0.146 0.000 0.619 415 G HN 0.503 nan 8.290 nan 0.000 0.427 416 L N 1.188 122.577 121.223 0.276 0.000 2.568 416 L HA 0.925 5.264 4.340 -0.000 0.000 0.187 416 L C 1.499 178.378 176.870 0.015 0.000 1.489 416 L CA 0.562 55.460 54.840 0.096 0.000 3.061 416 L CB -0.278 41.807 42.059 0.044 0.000 2.895 416 L HN 0.273 nan 8.230 nan 0.000 0.999 417 A N -0.613 122.112 122.820 -0.159 0.000 2.346 417 A HA 0.668 4.988 4.320 -0.000 0.000 0.252 417 A C -0.501 176.673 177.584 -0.683 0.000 1.089 417 A CA 0.306 52.093 52.037 -0.417 0.000 0.797 417 A CB -0.320 18.445 19.000 -0.393 0.000 1.047 417 A HN 0.897 nan 8.150 nan 0.000 0.494 418 A N -0.310 121.923 122.820 -0.978 0.000 2.612 418 A HA 0.700 5.020 4.320 -0.000 0.000 0.293 418 A C -1.741 175.167 177.584 -1.127 0.000 1.075 418 A CA -0.478 50.955 52.037 -1.006 0.000 0.680 418 A CB 0.877 19.311 19.000 -0.942 0.000 1.279 418 A HN 0.928 nan 8.150 nan 0.000 0.411 419 Y N -0.176 119.913 120.300 -0.352 0.000 2.457 419 Y HA 0.699 5.248 4.550 -0.000 0.000 0.343 419 Y C -0.647 175.014 175.900 -0.399 0.000 0.994 419 Y CA -0.863 56.997 58.100 -0.401 0.000 1.031 419 Y CB 2.300 40.434 38.460 -0.544 0.000 1.246 419 Y HN 0.645 nan 8.280 nan 0.000 0.449 420 L N 3.699 124.833 121.223 -0.149 0.000 2.409 420 L HA 0.604 4.944 4.340 -0.000 0.000 0.272 420 L C -2.104 174.733 176.870 -0.054 0.000 0.980 420 L CA -1.147 53.651 54.840 -0.070 0.000 0.826 420 L CB 1.073 43.074 42.059 -0.096 0.000 1.268 420 L HN 0.609 nan 8.230 nan 0.000 0.407 421 Y N 3.652 123.928 120.300 -0.041 0.000 2.361 421 Y HA 0.744 5.294 4.550 -0.000 0.000 0.337 421 Y C 0.423 176.422 175.900 0.164 0.000 0.965 421 Y CA -0.033 58.091 58.100 0.040 0.000 1.091 421 Y CB 2.385 40.879 38.460 0.057 0.000 1.182 421 Y HN 0.759 nan 8.280 nan 0.000 0.450 422 S N 1.588 117.397 115.700 0.182 0.000 3.497 422 S HA 0.630 5.099 4.470 -0.000 0.000 0.319 422 S C -0.264 174.379 174.600 0.072 0.000 1.195 422 S CA -0.380 57.902 58.200 0.136 0.000 1.118 422 S CB 1.626 64.830 63.200 0.006 0.000 1.495 422 S HN 0.676 nan 8.310 nan 0.000 0.655 423 R N 0.269 120.786 120.500 0.028 0.000 2.273 423 R HA 0.227 4.567 4.340 -0.000 0.000 0.117 423 R C -1.412 174.895 176.300 0.012 0.000 0.876 423 R CA 0.401 56.517 56.100 0.026 0.000 2.412 423 R CB -0.222 30.106 30.300 0.045 0.000 1.475 423 R HN 0.537 nan 8.270 nan 0.000 0.504 424 D N 1.653 122.047 120.400 -0.011 0.000 2.346 424 D HA -0.016 4.624 4.640 -0.000 0.000 0.267 424 D C 1.553 177.854 176.300 0.002 0.000 1.320 424 D CA 0.130 54.118 54.000 -0.021 0.000 0.951 424 D CB 0.311 41.075 40.800 -0.060 0.000 1.079 424 D HN 0.204 nan 8.370 nan 0.000 0.509 425 I N 3.755 124.345 120.570 0.034 0.000 2.290 425 I HA -0.264 3.906 4.170 -0.000 0.000 0.253 425 I C 1.575 177.769 176.117 0.127 0.000 1.112 425 I CA 1.867 63.226 61.300 0.099 0.000 1.377 425 I CB -0.501 37.520 38.000 0.037 0.000 1.060 425 I HN 0.603 nan 8.210 nan 0.000 0.428 426 G N -0.048 108.773 108.800 0.035 0.000 2.430 426 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 426 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 426 G C 1.853 176.766 174.900 0.021 0.000 1.146 426 G CA 0.467 45.581 45.100 0.022 0.000 0.793 426 G HN 0.351 nan 8.290 nan 0.000 0.537 427 R N -0.141 120.328 120.500 -0.051 0.000 2.062 427 R HA 0.043 4.383 4.340 -0.000 0.000 0.226 427 R C 2.650 178.877 176.300 -0.122 0.000 1.125 427 R CA 0.960 56.963 56.100 -0.162 0.000 0.966 427 R CB -0.392 29.691 30.300 -0.363 0.000 0.861 427 R HN 0.164 nan 8.270 nan 0.000 0.433 428 V N 0.043 119.915 119.914 -0.071 0.000 2.313 428 V HA -0.309 3.810 4.120 -0.000 0.000 0.253 428 V C 1.754 177.780 176.094 -0.113 0.000 1.070 428 V CA 2.142 64.395 62.300 -0.078 0.000 1.057 428 V CB -0.522 31.282 31.823 -0.033 0.000 0.653 428 V HN 0.481 nan 8.190 nan 0.000 0.450 429 W N -0.426 120.824 121.300 -0.083 0.000 2.481 429 W HA 0.065 4.724 4.660 -0.000 0.000 0.293 429 W C 2.756 179.239 176.519 -0.060 0.000 1.201 429 W CA 1.152 58.459 57.345 -0.065 0.000 1.328 429 W CB -0.339 29.087 29.460 -0.056 0.000 1.112 429 W HN -0.015 nan 8.180 nan 0.000 0.546 430 R N 0.126 120.714 120.500 0.148 0.000 2.105 430 R HA -0.159 4.181 4.340 -0.000 0.000 0.239 430 R C 1.752 178.061 176.300 0.015 0.000 1.135 430 R CA 1.744 57.883 56.100 0.065 0.000 0.967 430 R CB -0.554 29.762 30.300 0.026 0.000 0.861 430 R HN 0.053 nan 8.270 nan 0.000 0.442 431 V N 0.457 120.360 119.914 -0.018 0.000 2.255 431 V HA -0.146 3.974 4.120 -0.000 0.000 0.243 431 V C 2.369 178.431 176.094 -0.053 0.000 1.038 431 V CA 1.815 64.103 62.300 -0.021 0.000 1.008 431 V CB -0.657 31.176 31.823 0.017 0.000 0.645 431 V HN 0.525 nan 8.190 nan 0.000 0.449 432 A N -0.704 122.048 122.820 -0.114 0.000 1.986 432 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 432 A C 2.133 179.636 177.584 -0.136 0.000 1.171 432 A CA 2.132 54.064 52.037 -0.175 0.000 0.640 432 A CB -0.493 18.310 19.000 -0.328 0.000 0.811 432 A HN 0.664 nan 8.150 nan 0.000 0.451 433 E N -0.655 119.493 120.200 -0.087 0.000 2.028 433 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 433 E C 2.376 178.957 176.600 -0.032 0.000 0.988 433 E CA 0.985 57.362 56.400 -0.037 0.000 0.799 433 E CB -0.245 29.473 29.700 0.029 0.000 0.755 433 E HN 0.621 nan 8.360 nan 0.000 0.447 434 A N 1.350 124.156 122.820 -0.024 0.000 1.968 434 A HA -0.014 4.305 4.320 -0.000 0.000 0.217 434 A C 1.282 178.846 177.584 -0.034 0.000 1.169 434 A CA 0.152 52.174 52.037 -0.026 0.000 0.638 434 A CB -0.497 18.492 19.000 -0.018 0.000 0.812 434 A HN 0.115 nan 8.150 nan 0.000 0.446 435 L N 1.523 122.733 121.223 -0.021 0.000 2.640 435 L HA -0.062 4.278 4.340 -0.000 0.000 0.280 435 L C 0.086 176.955 176.870 -0.000 0.000 1.229 435 L CA 0.255 55.116 54.840 0.034 0.000 0.919 435 L CB 0.120 42.220 42.059 0.067 0.000 1.168 435 L HN 0.392 nan 8.230 nan 0.000 0.496 436 E N 4.858 124.994 120.200 -0.106 0.000 2.069 436 E HA 0.243 4.593 4.350 -0.000 0.000 0.254 436 E C -1.449 174.803 176.600 -0.580 0.000 1.088 436 E CA -0.096 56.138 56.400 -0.276 0.000 1.017 436 E CB 0.301 29.826 29.700 -0.292 0.000 1.226 436 E HN 0.326 nan 8.360 nan 0.000 0.458 437 Y N -1.145 119.086 120.300 -0.115 0.000 2.479 437 Y HA 0.225 4.775 4.550 -0.000 0.000 0.338 437 Y C 1.257 177.060 175.900 -0.163 0.000 1.055 437 Y CA -0.825 57.193 58.100 -0.137 0.000 1.023 437 Y CB 1.710 40.065 38.460 -0.175 0.000 1.287 437 Y HN 0.337 nan 8.280 nan 0.000 0.447 438 G N 2.153 110.949 108.800 -0.007 0.000 2.476 438 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.218 438 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.218 438 G C 0.218 175.018 174.900 -0.166 0.000 1.164 438 G CA 0.938 45.976 45.100 -0.104 0.000 0.768 438 G HN 0.461 nan 8.290 nan 0.000 0.560 439 M N -0.662 118.812 119.600 -0.210 0.000 2.457 439 M HA 0.537 5.017 4.480 -0.000 0.000 0.300 439 M C -1.725 174.380 176.300 -0.325 0.000 1.141 439 M CA -0.476 54.654 55.300 -0.285 0.000 0.901 439 M CB 3.681 36.039 32.600 -0.404 0.000 1.687 439 M HN -0.215 nan 8.290 nan 0.000 0.449 440 V N 1.805 121.539 119.914 -0.300 0.000 2.462 440 V HA 0.549 4.669 4.120 -0.000 0.000 0.288 440 V C 0.172 176.110 176.094 -0.260 0.000 1.020 440 V CA -0.792 61.304 62.300 -0.340 0.000 0.857 440 V CB 1.747 33.402 31.823 -0.281 0.000 1.013 440 V HN 1.012 nan 8.190 nan 0.000 0.431 441 G N 4.769 113.449 108.800 -0.201 0.000 2.432 441 G HA2 0.613 4.573 3.960 -0.000 0.000 0.257 441 G HA3 0.613 4.573 3.960 -0.000 0.000 0.257 441 G C -0.551 174.276 174.900 -0.122 0.000 1.238 441 G CA -0.240 44.847 45.100 -0.022 0.000 0.838 441 G HN 0.648 nan 8.290 nan 0.000 0.547 442 I N 1.733 122.187 120.570 -0.194 0.000 2.466 442 I HA 0.190 4.360 4.170 -0.000 0.000 0.279 442 I C -0.110 175.774 176.117 -0.388 0.000 1.033 442 I CA -0.618 60.503 61.300 -0.298 0.000 1.123 442 I CB 1.394 39.236 38.000 -0.264 0.000 1.237 442 I HN 0.623 nan 8.210 nan 0.000 0.460 443 N N 1.519 119.746 118.700 -0.788 0.000 2.776 443 N HA -0.175 4.565 4.740 -0.000 0.000 0.250 443 N C -0.252 175.000 175.510 -0.430 0.000 1.112 443 N CA 1.515 53.980 53.050 -0.975 0.000 0.733 443 N CB -0.619 37.595 38.487 -0.454 0.000 1.097 443 N HN 0.699 nan 8.380 nan 0.000 0.558 444 T N -3.191 111.204 114.554 -0.266 0.000 2.843 444 T HA 0.646 4.996 4.350 -0.000 0.000 0.302 444 T C 0.903 175.640 174.700 0.062 0.000 1.232 444 T CA -0.072 62.041 62.100 0.021 0.000 1.009 444 T CB 1.427 70.294 68.868 -0.001 0.000 1.254 444 T HN 0.088 nan 8.240 nan 0.000 0.504 445 G N 0.817 109.641 108.800 0.041 0.000 2.833 445 G HA2 0.302 4.262 3.960 -0.000 0.000 0.210 445 G HA3 0.302 4.262 3.960 -0.000 0.000 0.210 445 G C -0.026 174.783 174.900 -0.152 0.000 1.139 445 G CA -0.045 44.937 45.100 -0.196 0.000 0.771 445 G HN 0.524 nan 8.290 nan 0.000 0.535 446 L N 1.770 122.987 121.223 -0.010 0.000 2.264 446 L HA 0.460 4.800 4.340 -0.000 0.000 0.287 446 L C 0.741 177.643 176.870 0.052 0.000 1.039 446 L CA -0.502 54.349 54.840 0.018 0.000 0.829 446 L CB 1.520 43.577 42.059 -0.003 0.000 1.211 446 L HN 0.245 nan 8.230 nan 0.000 0.427 447 I N -2.314 118.322 120.570 0.109 0.000 4.154 447 I HA 0.318 4.488 4.170 -0.000 0.000 0.334 447 I C 0.294 176.491 176.117 0.134 0.000 1.371 447 I CA 0.062 61.426 61.300 0.106 0.000 1.110 447 I CB 0.706 38.775 38.000 0.116 0.000 1.085 447 I HN 0.337 nan 8.210 nan 0.000 0.398 448 S N 2.914 118.682 115.700 0.115 0.000 2.452 448 S HA 0.563 5.033 4.470 -0.000 0.000 0.284 448 S C -0.451 174.146 174.600 -0.005 0.000 1.171 448 S CA -0.519 57.755 58.200 0.122 0.000 1.064 448 S CB 0.517 63.663 63.200 -0.089 0.000 0.967 448 S HN 0.739 nan 8.310 nan 0.000 0.484 449 N N 0.566 119.329 118.700 0.106 0.000 3.106 449 N HA 0.261 5.001 4.740 -0.000 0.000 0.253 449 N C 0.310 175.724 175.510 -0.160 0.000 1.506 449 N CA -0.961 52.111 53.050 0.038 0.000 0.876 449 N CB 0.438 38.880 38.487 -0.074 0.000 1.452 449 N HN 0.333 nan 8.380 nan 0.000 0.542 450 E N -0.323 119.540 120.200 -0.561 0.000 2.216 450 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 450 E C 1.013 176.867 176.600 -1.244 0.000 0.988 450 E CA 1.018 56.653 56.400 -1.275 0.000 0.834 450 E CB -0.238 28.668 29.700 -1.322 0.000 0.772 450 E HN 0.394 nan 8.360 nan 0.000 0.479 451 V N 0.470 119.811 119.914 -0.956 0.000 3.541 451 V HA 0.349 4.469 4.120 -0.000 0.000 0.267 451 V C 0.778 176.605 176.094 -0.445 0.000 1.213 451 V CA 0.604 62.296 62.300 -1.013 0.000 1.149 451 V CB -0.411 30.985 31.823 -0.711 0.000 0.822 451 V HN 0.342 nan 8.190 nan 0.000 0.462 452 A N 2.345 125.017 122.820 -0.247 0.000 2.305 452 A HA 0.807 5.127 4.320 -0.000 0.000 0.322 452 A C -2.658 174.978 177.584 0.086 0.000 1.187 452 A CA -1.846 50.169 52.037 -0.035 0.000 0.825 452 A CB 0.714 19.725 19.000 0.017 0.000 1.164 452 A HN 0.345 nan 8.150 nan 0.000 0.498 453 P HA 0.326 nan 4.420 nan 0.000 0.271 453 P C -1.142 176.252 177.300 0.156 0.000 1.216 453 P CA 0.278 63.462 63.100 0.139 0.000 0.776 453 P CB 0.484 32.186 31.700 0.003 0.000 0.881 454 F N 1.663 121.642 119.950 0.049 0.000 2.556 454 F HA 0.667 5.194 4.527 -0.000 0.000 0.314 454 F C 0.284 176.100 175.800 0.027 0.000 1.106 454 F CA 0.483 58.510 58.000 0.044 0.000 0.911 454 F CB 2.289 41.347 39.000 0.097 0.000 1.190 454 F HN 0.724 nan 8.300 nan 0.000 0.448 455 G N 1.968 110.689 108.800 -0.132 0.000 2.359 455 G HA2 0.433 4.393 3.960 -0.000 0.000 0.314 455 G HA3 0.433 4.393 3.960 -0.000 0.000 0.314 455 G C -1.456 173.375 174.900 -0.115 0.000 1.364 455 G CA -0.302 44.788 45.100 -0.017 0.000 0.978 455 G HN 1.071 nan 8.290 nan 0.000 0.615 456 G N -1.738 107.040 108.800 -0.037 0.000 2.735 456 G HA2 0.999 4.959 3.960 -0.000 0.000 0.301 456 G HA3 0.999 4.959 3.960 -0.000 0.000 0.301 456 G C 0.078 174.961 174.900 -0.029 0.000 1.279 456 G CA 0.291 45.372 45.100 -0.031 0.000 1.019 456 G HN 2.031 nan 8.290 nan 0.000 0.497 457 V N -2.584 117.306 119.914 -0.039 0.000 3.177 457 V HA 0.856 4.976 4.120 -0.000 0.000 0.319 457 V C 0.735 176.797 176.094 -0.053 0.000 1.125 457 V CA -0.321 61.942 62.300 -0.061 0.000 1.029 457 V CB 1.059 32.822 31.823 -0.101 0.000 1.119 457 V HN 1.075 nan 8.190 nan 0.000 0.452 458 K N -0.438 119.921 120.400 -0.069 0.000 1.779 458 K HA -0.221 4.099 4.320 -0.000 0.000 0.128 458 K C 0.827 177.404 176.600 -0.038 0.000 1.288 458 K CA 2.056 58.297 56.287 -0.077 0.000 0.398 458 K CB -1.163 31.261 32.500 -0.126 0.000 0.609 458 K HN 0.900 nan 8.250 nan 0.000 0.874 459 Q N 0.582 120.351 119.800 -0.052 0.000 2.239 459 Q HA 0.163 4.503 4.340 -0.000 0.000 0.219 459 Q C 0.402 176.512 176.000 0.183 0.000 0.901 459 Q CA 0.570 56.373 55.803 0.000 0.000 0.949 459 Q CB 0.861 29.508 28.738 -0.153 0.000 1.038 459 Q HN 0.327 nan 8.270 nan 0.000 0.458 460 S N -0.188 115.611 115.700 0.167 0.000 2.556 460 S HA 0.381 4.851 4.470 -0.000 0.000 0.216 460 S C 0.799 175.470 174.600 0.119 0.000 0.970 460 S CA 0.401 58.712 58.200 0.185 0.000 0.912 460 S CB 0.481 63.773 63.200 0.154 0.000 0.790 460 S HN 0.693 nan 8.310 nan 0.000 0.504 461 G N 0.833 109.689 108.800 0.093 0.000 2.409 461 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.421 461 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.421 461 G C -1.605 173.323 174.900 0.048 0.000 1.259 461 G CA -1.016 44.134 45.100 0.084 0.000 1.011 461 G HN 0.263 nan 8.290 nan 0.000 0.497 462 L N 0.211 121.463 121.223 0.049 0.000 2.371 462 L HA 0.790 5.130 4.340 -0.000 0.000 0.262 462 L C 0.930 177.817 176.870 0.028 0.000 1.006 462 L CA -0.234 54.621 54.840 0.026 0.000 0.818 462 L CB 1.640 43.711 42.059 0.019 0.000 1.354 462 L HN 2.617 nan 8.230 nan 0.000 0.415 463 G N 1.330 110.139 108.800 0.013 0.000 2.829 463 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.628 463 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.628 463 G C -1.148 173.778 174.900 0.043 0.000 1.412 463 G CA -0.828 44.285 45.100 0.022 0.000 0.864 463 G HN 0.525 nan 8.290 nan 0.000 0.544 464 R N 0.217 120.763 120.500 0.077 0.000 2.888 464 R HA 0.784 5.124 4.340 -0.000 0.000 0.266 464 R C -0.320 176.117 176.300 0.228 0.000 1.020 464 R CA -0.753 55.420 56.100 0.123 0.000 0.963 464 R CB 1.957 32.285 30.300 0.046 0.000 1.197 464 R HN 0.759 nan 8.270 nan 0.000 0.481 465 E N -0.795 119.585 120.200 0.300 0.000 2.383 465 E HA 0.562 4.912 4.350 -0.000 0.000 0.275 465 E C -0.668 176.223 176.600 0.484 0.000 0.918 465 E CA -0.296 56.333 56.400 0.382 0.000 0.764 465 E CB 2.607 32.461 29.700 0.258 0.000 1.252 465 E HN 0.777 nan 8.360 nan 0.000 0.449 466 G N 1.560 110.787 108.800 0.711 0.000 2.725 466 G HA2 0.010 3.970 3.960 -0.000 0.000 0.220 466 G HA3 0.010 3.970 3.960 -0.000 0.000 0.220 466 G C 0.067 175.124 174.900 0.261 0.000 1.357 466 G CA 0.050 45.457 45.100 0.511 0.000 0.866 466 G HN 1.745 nan 8.290 nan 0.000 0.548 467 S N -2.321 113.278 115.700 -0.167 0.000 3.238 467 S HA -0.314 4.156 4.470 -0.000 0.000 0.635 467 S C 1.344 176.231 174.600 0.477 0.000 2.771 467 S CA 1.959 60.182 58.200 0.039 0.000 2.973 467 S CB -1.167 62.105 63.200 0.121 0.000 0.332 467 S HN 2.772 nan 8.310 nan 0.000 1.788 468 H N 0.186 119.489 119.070 0.389 0.000 2.529 468 H HA 0.047 4.602 4.556 -0.000 0.000 0.277 468 H C 1.724 177.138 175.328 0.142 0.000 0.999 468 H CA 1.445 57.605 56.048 0.187 0.000 1.256 468 H CB -0.550 29.209 29.762 -0.005 0.000 1.402 468 H HN 0.689 nan 8.280 nan 0.000 0.566 469 Y N 1.966 122.125 120.300 -0.235 0.000 2.509 469 Y HA 0.037 4.587 4.550 -0.000 0.000 0.293 469 Y C 2.814 178.833 175.900 0.198 0.000 1.133 469 Y CA 0.868 58.926 58.100 -0.070 0.000 1.283 469 Y CB -0.283 38.097 38.460 -0.133 0.000 1.001 469 Y HN 0.383 nan 8.280 nan 0.000 0.555 470 G N 0.093 109.207 108.800 0.523 0.000 2.433 470 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 470 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 470 G C 1.679 176.949 174.900 0.616 0.000 1.186 470 G CA 0.942 46.447 45.100 0.675 0.000 0.779 470 G HN 0.463 nan 8.290 nan 0.000 0.543 471 I N 0.526 121.503 120.570 0.679 0.000 2.756 471 I HA -0.058 4.112 4.170 -0.000 0.000 0.262 471 I C 1.646 177.989 176.117 0.377 0.000 1.225 471 I CA 0.787 62.388 61.300 0.503 0.000 1.472 471 I CB 0.034 38.312 38.000 0.463 0.000 1.094 471 I HN 0.050 nan 8.210 nan 0.000 0.454 472 D N 0.786 121.375 120.400 0.316 0.000 2.219 472 D HA -0.165 4.475 4.640 -0.000 0.000 0.205 472 D C 1.506 177.904 176.300 0.164 0.000 0.970 472 D CA 0.959 55.092 54.000 0.222 0.000 0.851 472 D CB -0.121 40.803 40.800 0.208 0.000 0.943 472 D HN 0.409 nan 8.370 nan 0.000 0.488 473 D N -0.276 120.206 120.400 0.137 0.000 2.219 473 D HA -0.117 4.523 4.640 -0.000 0.000 0.205 473 D C 0.822 177.007 176.300 -0.192 0.000 0.970 473 D CA 0.683 54.636 54.000 -0.078 0.000 0.851 473 D CB 0.015 40.674 40.800 -0.235 0.000 0.943 473 D HN 0.377 nan 8.370 nan 0.000 0.488 474 Y N 0.047 120.399 120.300 0.086 0.000 2.625 474 Y HA 0.173 4.722 4.550 -0.000 0.000 0.285 474 Y C 0.545 176.501 175.900 0.093 0.000 1.168 474 Y CA -0.534 57.609 58.100 0.070 0.000 1.250 474 Y CB 0.414 38.906 38.460 0.054 0.000 1.130 474 Y HN -0.242 nan 8.280 nan 0.000 0.526 475 V N -3.580 116.446 119.914 0.187 0.000 3.160 475 V HA 0.821 4.941 4.120 -0.000 0.000 0.310 475 V C -1.206 174.961 176.094 0.121 0.000 1.181 475 V CA -1.222 61.177 62.300 0.165 0.000 1.047 475 V CB 1.955 33.875 31.823 0.161 0.000 1.068 475 V HN -0.305 nan 8.190 nan 0.000 0.441 476 V N 1.764 121.751 119.914 0.121 0.000 2.962 476 V HA 0.725 4.845 4.120 -0.000 0.000 0.313 476 V C -0.814 175.338 176.094 0.096 0.000 1.099 476 V CA -0.525 61.835 62.300 0.100 0.000 0.971 476 V CB 2.106 33.990 31.823 0.101 0.000 1.028 476 V HN 1.265 nan 8.190 nan 0.000 0.430 477 I N 2.190 122.812 120.570 0.087 0.000 2.353 477 I HA 0.606 4.776 4.170 -0.000 0.000 0.293 477 I C -0.469 175.706 176.117 0.096 0.000 0.992 477 I CA 0.066 61.419 61.300 0.088 0.000 1.268 477 I CB 1.136 39.185 38.000 0.081 0.000 1.387 477 I HN 0.571 nan 8.210 nan 0.000 0.478 478 K N 5.695 126.153 120.400 0.096 0.000 2.425 478 K HA 0.284 4.604 4.320 -0.000 0.000 0.259 478 K C -1.672 175.012 176.600 0.139 0.000 0.978 478 K CA -0.833 55.513 56.287 0.097 0.000 0.883 478 K CB 0.878 33.414 32.500 0.060 0.000 1.110 478 K HN 0.724 nan 8.250 nan 0.000 0.436 479 Y N 5.845 126.158 120.300 0.021 0.000 2.365 479 Y HA 0.312 4.862 4.550 -0.000 0.000 0.340 479 Y C -1.364 174.543 175.900 0.013 0.000 1.016 479 Y CA -0.808 57.302 58.100 0.017 0.000 1.196 479 Y CB 0.509 38.979 38.460 0.017 0.000 1.167 479 Y HN 0.436 nan 8.280 nan 0.000 0.509 480 L N 8.020 129.155 121.223 -0.146 0.000 2.295 480 L HA 0.331 4.671 4.340 -0.000 0.000 0.281 480 L C -0.598 176.069 176.870 -0.338 0.000 1.018 480 L CA -0.683 53.995 54.840 -0.270 0.000 0.841 480 L CB 1.089 43.100 42.059 -0.081 0.000 1.218 480 L HN 0.748 nan 8.230 nan 0.000 0.424 481 C N 5.460 124.432 119.300 -0.546 0.000 2.200 481 C HA 0.522 4.982 4.460 -0.000 0.000 0.328 481 C C 0.388 175.303 174.990 -0.125 0.000 1.148 481 C CA -0.462 58.388 59.018 -0.281 0.000 1.624 481 C CB -0.304 27.245 27.740 -0.318 0.000 2.167 481 C HN 0.553 nan 8.230 nan 0.000 0.484 482 V N 7.164 127.049 119.914 -0.047 0.000 2.364 482 V HA 0.480 4.600 4.120 -0.000 0.000 0.272 482 V C 0.943 177.029 176.094 -0.012 0.000 1.036 482 V CA -0.378 61.904 62.300 -0.031 0.000 0.880 482 V CB 0.808 32.620 31.823 -0.017 0.000 0.991 482 V HN 1.044 nan 8.190 nan 0.000 0.460 483 A N 5.108 127.918 122.820 -0.016 0.000 2.524 483 A HA 0.445 4.765 4.320 -0.000 0.000 0.250 483 A C 0.197 177.778 177.584 -0.004 0.000 1.078 483 A CA 0.232 52.265 52.037 -0.007 0.000 0.761 483 A CB 0.431 19.425 19.000 -0.010 0.000 1.012 483 A HN 0.742 nan 8.150 nan 0.000 0.500 484 V N 0.000 119.915 119.914 0.001 0.000 2.409 484 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 484 V CA 0.000 62.301 62.300 0.001 0.000 1.235 484 V CB 0.000 31.826 31.823 0.005 0.000 1.184 484 V HN 0.000 nan 8.190 nan 0.000 0.556