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_Q 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 0.000 174.867 174.900 -0.055 0.000 0.946 3 G CA 0.000 45.057 45.100 -0.071 0.000 0.502 4 S N 0.175 115.845 115.700 -0.050 0.000 2.774 4 S HA 0.832 5.302 4.470 -0.000 0.000 0.297 4 S C -0.630 173.950 174.600 -0.033 0.000 1.143 4 S CA -0.433 57.745 58.200 -0.036 0.000 1.090 4 S CB 1.114 64.297 63.200 -0.028 0.000 1.019 4 S HN 0.516 nan 8.310 nan 0.000 0.482 5 M N 1.916 121.498 119.600 -0.030 0.000 2.569 5 M HA 0.467 4.947 4.480 -0.000 0.000 0.279 5 M C 0.351 176.644 176.300 -0.012 0.000 1.253 5 M CA -0.871 54.416 55.300 -0.021 0.000 0.867 5 M CB 1.902 34.486 32.600 -0.027 0.000 1.727 5 M HN 0.362 nan 8.290 nan 0.000 0.467 6 K N 0.357 120.755 120.400 -0.004 0.000 2.127 6 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 6 K C 0.008 176.611 176.600 0.006 0.000 1.047 6 K CA 1.462 57.751 56.287 0.002 0.000 0.927 6 K CB -0.040 32.464 32.500 0.006 0.000 0.716 6 K HN 0.435 nan 8.250 nan 0.000 0.450 7 D N -1.503 118.902 120.400 0.009 0.000 2.517 7 D HA 0.130 4.770 4.640 -0.000 0.000 0.263 7 D C -2.183 174.119 176.300 0.003 0.000 1.233 7 D CA -1.964 52.048 54.000 0.020 0.000 0.849 7 D CB 0.960 41.790 40.800 0.049 0.000 1.261 7 D HN -0.151 nan 8.370 nan 0.000 0.516 8 P HA -0.136 nan 4.420 nan 0.000 0.221 8 P C 1.088 178.326 177.300 -0.104 0.000 1.145 8 P CA 0.642 63.706 63.100 -0.060 0.000 0.795 8 P CB 0.085 31.750 31.700 -0.057 0.000 0.775 9 S N -0.627 115.015 115.700 -0.097 0.000 2.537 9 S HA -0.063 4.407 4.470 -0.000 0.000 0.240 9 S C 1.924 176.302 174.600 -0.370 0.000 0.981 9 S CA 0.527 58.598 58.200 -0.214 0.000 0.948 9 S CB -1.408 61.717 63.200 -0.125 0.000 0.759 9 S HN 0.143 nan 8.310 nan 0.000 0.531 10 L N -0.114 121.015 121.223 -0.158 0.000 2.109 10 L HA 0.181 4.521 4.340 -0.000 0.000 0.207 10 L C 1.033 177.785 176.870 -0.196 0.000 1.086 10 L CA 0.337 55.121 54.840 -0.093 0.000 0.760 10 L CB -0.388 41.701 42.059 0.051 0.000 0.910 10 L HN 0.332 nan 8.230 nan 0.000 0.437 11 L N 1.841 122.930 121.223 -0.223 0.000 2.456 11 L HA 0.077 4.417 4.340 -0.000 0.000 0.277 11 L C 0.064 176.694 176.870 -0.401 0.000 1.124 11 L CA 0.471 55.135 54.840 -0.293 0.000 0.880 11 L CB -0.062 41.791 42.059 -0.345 0.000 1.192 11 L HN 0.031 nan 8.230 nan 0.000 0.463 12 R N 4.480 124.784 120.500 -0.327 0.000 2.532 12 R HA 0.354 4.694 4.340 -0.000 0.000 0.295 12 R C 0.005 176.117 176.300 -0.314 0.000 0.968 12 R CA -0.517 55.357 56.100 -0.377 0.000 0.916 12 R CB 1.023 31.105 30.300 -0.364 0.000 1.124 12 R HN 0.619 nan 8.270 nan 0.000 0.463 13 H N 0.344 119.402 119.070 -0.020 0.000 2.784 13 H HA 0.263 4.819 4.556 -0.000 0.000 0.273 13 H C -0.213 175.138 175.328 0.037 0.000 1.112 13 H CA -0.004 56.074 56.048 0.050 0.000 1.162 13 H CB 1.435 31.206 29.762 0.015 0.000 1.586 13 H HN 0.370 nan 8.280 nan 0.000 0.548 14 Q N 0.329 120.200 119.800 0.119 0.000 2.345 14 Q HA 0.643 4.983 4.340 -0.000 0.000 0.268 14 Q C -0.468 175.770 176.000 0.396 0.000 1.054 14 Q CA -0.790 55.151 55.803 0.230 0.000 0.835 14 Q CB 2.947 31.836 28.738 0.251 0.000 1.339 14 Q HN 0.281 nan 8.270 nan 0.000 0.447 15 A N 1.359 124.377 122.820 0.329 0.000 2.296 15 A HA 0.310 4.630 4.320 -0.000 0.000 0.264 15 A C -1.476 176.297 177.584 0.316 0.000 1.097 15 A CA 0.004 52.218 52.037 0.296 0.000 0.811 15 A CB 0.357 19.459 19.000 0.170 0.000 1.072 15 A HN 0.687 nan 8.150 nan 0.000 0.495 16 Y N 1.405 121.679 120.300 -0.045 0.000 2.464 16 Y HA 0.491 5.041 4.550 -0.000 0.000 0.326 16 Y C -0.904 174.854 175.900 -0.236 0.000 0.969 16 Y CA -1.402 56.493 58.100 -0.342 0.000 1.270 16 Y CB 0.871 39.025 38.460 -0.510 0.000 1.103 16 Y HN 0.385 nan 8.280 nan 0.000 0.491 17 I N 4.890 125.174 120.570 -0.477 0.000 2.411 17 I HA 0.348 4.518 4.170 -0.000 0.000 0.284 17 I C 0.946 176.784 176.117 -0.466 0.000 1.012 17 I CA -0.631 60.449 61.300 -0.366 0.000 1.119 17 I CB 0.977 38.872 38.000 -0.175 0.000 1.261 17 I HN 0.851 nan 8.210 nan 0.000 0.448 18 G N 4.566 113.089 108.800 -0.461 0.000 2.305 18 G HA2 -0.112 3.847 3.960 -0.000 0.000 0.287 18 G HA3 -0.112 3.847 3.960 -0.000 0.000 0.287 18 G C 0.961 175.583 174.900 -0.463 0.000 1.036 18 G CA 0.722 45.596 45.100 -0.376 0.000 0.887 18 G HN 1.716 nan 8.290 nan 0.000 0.505 19 G N -1.622 106.676 108.800 -0.836 0.000 2.225 19 G HA2 0.024 3.984 3.960 -0.000 0.000 0.264 19 G HA3 0.024 3.984 3.960 -0.000 0.000 0.264 19 G C -0.144 174.430 174.900 -0.543 0.000 1.060 19 G CA 1.036 45.689 45.100 -0.746 0.000 0.833 19 G HN 1.475 nan 8.290 nan 0.000 0.498 20 E N -1.133 118.648 120.200 -0.698 0.000 2.278 20 E HA 0.533 4.883 4.350 -0.000 0.000 0.272 20 E C -0.450 175.990 176.600 -0.267 0.000 0.890 20 E CA -0.852 55.355 56.400 -0.321 0.000 0.770 20 E CB 0.787 30.378 29.700 -0.181 0.000 1.212 20 E HN 0.305 nan 8.360 nan 0.000 0.415 21 W N 3.261 124.633 121.300 0.119 0.000 2.304 21 W HA 0.369 5.029 4.660 -0.000 0.000 0.313 21 W C 0.319 176.881 176.519 0.073 0.000 1.323 21 W CA -0.155 57.277 57.345 0.144 0.000 1.223 21 W CB 0.804 30.348 29.460 0.140 0.000 1.237 21 W HN 0.305 nan 8.180 nan 0.000 0.535 22 Q N 1.906 121.891 119.800 0.309 0.000 2.377 22 Q HA 0.654 4.994 4.340 -0.000 0.000 0.279 22 Q C -0.840 175.257 176.000 0.162 0.000 1.049 22 Q CA -0.993 54.914 55.803 0.174 0.000 0.825 22 Q CB 2.440 31.231 28.738 0.087 0.000 1.401 22 Q HN 0.548 nan 8.270 nan 0.000 0.404 23 A N 1.045 123.935 122.820 0.117 0.000 2.295 23 A HA 0.832 5.152 4.320 -0.000 0.000 0.318 23 A C -0.216 177.414 177.584 0.078 0.000 1.134 23 A CA -0.193 51.903 52.037 0.098 0.000 0.827 23 A CB 0.792 19.839 19.000 0.079 0.000 1.136 23 A HN 0.791 nan 8.150 nan 0.000 0.493 24 A N 1.121 123.987 122.820 0.078 0.000 2.547 24 A HA 0.200 4.520 4.320 -0.000 0.000 0.233 24 A C 0.808 178.419 177.584 0.046 0.000 1.067 24 A CA 0.456 52.531 52.037 0.062 0.000 0.763 24 A CB -0.087 18.954 19.000 0.069 0.000 1.007 24 A HN 0.843 nan 8.150 nan 0.000 0.506 25 D N 0.981 121.402 120.400 0.034 0.000 2.116 25 D HA -0.145 4.495 4.640 -0.000 0.000 0.193 25 D C 2.120 178.436 176.300 0.025 0.000 0.998 25 D CA 2.275 56.290 54.000 0.025 0.000 0.836 25 D CB -0.353 40.457 40.800 0.017 0.000 0.951 25 D HN 0.686 nan 8.370 nan 0.000 0.449 26 S N -0.175 115.541 115.700 0.026 0.000 2.720 26 S HA -0.029 4.441 4.470 -0.000 0.000 0.222 26 S C 0.484 175.103 174.600 0.031 0.000 0.958 26 S CA 0.184 58.399 58.200 0.025 0.000 0.943 26 S CB 0.142 63.356 63.200 0.022 0.000 0.779 26 S HN 0.044 nan 8.310 nan 0.000 0.526 27 D N 0.323 120.745 120.400 0.037 0.000 2.955 27 D HA -0.200 4.440 4.640 -0.000 0.000 0.205 27 D C 0.470 176.800 176.300 0.049 0.000 1.104 27 D CA 1.471 55.495 54.000 0.041 0.000 1.005 27 D CB -1.517 39.301 40.800 0.031 0.000 1.123 27 D HN 0.782 nan 8.370 nan 0.000 0.407 28 A N 0.551 123.403 122.820 0.054 0.000 2.425 28 A HA 0.489 4.809 4.320 -0.000 0.000 0.249 28 A C 1.009 178.656 177.584 0.104 0.000 1.084 28 A CA 0.936 53.013 52.037 0.067 0.000 0.781 28 A CB 0.585 19.620 19.000 0.058 0.000 1.019 28 A HN 0.273 nan 8.150 nan 0.000 0.490 29 T N -0.910 113.715 114.554 0.118 0.000 2.858 29 T HA 0.819 5.169 4.350 -0.000 0.000 0.285 29 T C -0.485 174.371 174.700 0.260 0.000 1.052 29 T CA -0.494 61.706 62.100 0.168 0.000 1.009 29 T CB 1.320 70.222 68.868 0.057 0.000 1.241 29 T HN 1.315 nan 8.240 nan 0.000 0.542 30 F N -1.571 118.376 119.950 -0.005 0.000 2.601 30 F HA 0.786 5.313 4.527 -0.000 0.000 0.309 30 F C -0.535 175.235 175.800 -0.051 0.000 1.089 30 F CA -1.244 56.749 58.000 -0.012 0.000 0.940 30 F CB 1.464 40.464 39.000 -0.000 0.000 1.273 30 F HN 0.672 nan 8.300 nan 0.000 0.450 31 E N 1.655 121.776 120.200 -0.132 0.000 2.366 31 E HA 0.520 4.870 4.350 -0.000 0.000 0.266 31 E C -1.268 174.997 176.600 -0.559 0.000 1.051 31 E CA -0.708 55.454 56.400 -0.396 0.000 0.884 31 E CB 1.825 31.285 29.700 -0.399 0.000 1.006 31 E HN 0.566 nan 8.360 nan 0.000 0.417 32 V N 4.499 124.041 119.914 -0.620 0.000 2.487 32 V HA 0.380 4.500 4.120 -0.000 0.000 0.298 32 V C -0.923 174.902 176.094 -0.449 0.000 1.028 32 V CA -0.704 61.368 62.300 -0.381 0.000 0.860 32 V CB 0.842 32.625 31.823 -0.066 0.000 0.991 32 V HN 0.492 nan 8.190 nan 0.000 0.427 33 F N 1.790 121.778 119.950 0.063 0.000 2.482 33 F HA 0.406 4.933 4.527 -0.000 0.000 0.331 33 F C 0.496 176.307 175.800 0.018 0.000 1.115 33 F CA -0.895 57.125 58.000 0.034 0.000 0.955 33 F CB 1.237 40.248 39.000 0.019 0.000 1.136 33 F HN 0.468 nan 8.300 nan 0.000 0.452 34 D N 5.242 125.749 120.400 0.179 0.000 2.531 34 D HA -0.011 4.629 4.640 -0.000 0.000 0.239 34 D C -1.503 174.828 176.300 0.051 0.000 1.144 34 D CA -0.999 53.051 54.000 0.084 0.000 0.869 34 D CB 1.388 42.215 40.800 0.046 0.000 1.160 34 D HN 0.231 nan 8.370 nan 0.000 0.484 35 P HA -0.010 nan 4.420 nan 0.000 0.233 35 P C 0.512 177.755 177.300 -0.095 0.000 1.167 35 P CA 0.413 63.478 63.100 -0.057 0.000 0.770 35 P CB 0.403 32.036 31.700 -0.111 0.000 0.837 36 A N 0.729 123.518 122.820 -0.050 0.000 1.878 36 A HA -0.006 4.314 4.320 -0.000 0.000 0.215 36 A C 2.241 179.763 177.584 -0.103 0.000 1.310 36 A CA 1.933 54.025 52.037 0.091 0.000 0.612 36 A CB -1.541 17.590 19.000 0.218 0.000 0.989 36 A HN 0.199 nan 8.150 nan 0.000 0.472 37 T N -1.635 112.843 114.554 -0.127 0.000 2.622 37 T HA 0.245 4.595 4.350 -0.000 0.000 0.266 37 T C 1.666 176.081 174.700 -0.474 0.000 1.047 37 T CA 2.042 64.003 62.100 -0.232 0.000 1.159 37 T CB -0.755 68.073 68.868 -0.067 0.000 0.863 37 T HN 1.756 nan 8.240 nan 0.000 0.422 38 G N 1.734 110.394 108.800 -0.233 0.000 2.192 38 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.193 38 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.193 38 G C 0.011 174.952 174.900 0.067 0.000 0.999 38 G CA 0.150 45.180 45.100 -0.117 0.000 0.659 38 G HN 0.917 nan 8.290 nan 0.000 0.503 39 E N 0.253 120.511 120.200 0.098 0.000 2.397 39 E HA 0.606 4.956 4.350 -0.000 0.000 0.254 39 E C -0.290 176.482 176.600 0.287 0.000 1.231 39 E CA 0.023 56.521 56.400 0.164 0.000 0.954 39 E CB 0.910 30.651 29.700 0.069 0.000 1.024 39 E HN 0.127 nan 8.360 nan 0.000 0.481 40 S N -0.787 115.012 115.700 0.165 0.000 2.437 40 S HA 0.400 4.870 4.470 -0.000 0.000 0.305 40 S C 0.536 175.099 174.600 -0.063 0.000 1.109 40 S CA -0.372 57.824 58.200 -0.006 0.000 1.099 40 S CB 0.956 64.131 63.200 -0.043 0.000 1.004 40 S HN 0.566 nan 8.310 nan 0.000 0.475 41 L N 2.989 124.155 121.223 -0.096 0.000 2.558 41 L HA 0.630 4.969 4.340 -0.000 0.000 0.225 41 L C 1.330 178.163 176.870 -0.063 0.000 1.128 41 L CA 1.093 55.861 54.840 -0.119 0.000 0.868 41 L CB -1.898 40.048 42.059 -0.189 0.000 1.006 41 L HN 1.123 nan 8.230 nan 0.000 0.454 42 G N -1.268 107.495 108.800 -0.062 0.000 2.337 42 G HA2 0.339 4.299 3.960 -0.000 0.000 0.197 42 G HA3 0.339 4.299 3.960 -0.000 0.000 0.197 42 G C -0.025 174.850 174.900 -0.042 0.000 1.238 42 G CA 0.401 45.453 45.100 -0.079 0.000 1.119 42 G HN 1.608 nan 8.290 nan 0.000 0.514 43 T N -2.307 112.229 114.554 -0.031 0.000 2.930 43 T HA 0.941 5.291 4.350 -0.000 0.000 0.290 43 T C -0.117 174.592 174.700 0.015 0.000 1.052 43 T CA 0.038 62.082 62.100 -0.093 0.000 1.017 43 T CB 1.744 70.544 68.868 -0.114 0.000 1.137 43 T HN 2.207 nan 8.240 nan 0.000 0.511 44 V N -2.845 116.933 119.914 -0.227 0.000 3.087 44 V HA 0.694 4.814 4.120 -0.000 0.000 0.306 44 V C -3.202 172.906 176.094 0.023 0.000 1.187 44 V CA -3.074 59.149 62.300 -0.128 0.000 0.999 44 V CB 1.333 32.977 31.823 -0.297 0.000 1.049 44 V HN 0.722 nan 8.190 nan 0.000 0.431 45 P HA 0.079 nan 4.420 nan 0.000 0.263 45 P C -0.591 176.889 177.300 0.299 0.000 1.175 45 P CA 0.328 63.535 63.100 0.179 0.000 0.761 45 P CB 0.345 32.132 31.700 0.145 0.000 0.794 46 K N 4.314 124.858 120.400 0.240 0.000 3.000 46 K HA 0.218 4.538 4.320 -0.000 0.000 0.239 46 K C 0.294 176.925 176.600 0.052 0.000 1.269 46 K CA -0.191 56.178 56.287 0.137 0.000 1.220 46 K CB -0.391 32.171 32.500 0.103 0.000 1.645 46 K HN 0.432 nan 8.250 nan 0.000 0.423 47 M N -0.406 119.231 119.600 0.062 0.000 2.043 47 M HA 0.211 4.691 4.480 -0.000 0.000 0.272 47 M C 1.003 177.305 176.300 0.003 0.000 1.279 47 M CA 0.333 55.653 55.300 0.034 0.000 1.109 47 M CB 0.499 33.123 32.600 0.042 0.000 1.377 47 M HN 0.439 nan 8.290 nan 0.000 0.469 48 G N -1.186 107.614 108.800 -0.001 0.000 2.793 48 G HA2 0.524 4.484 3.960 -0.000 0.000 0.248 48 G HA3 0.524 4.484 3.960 -0.000 0.000 0.248 48 G C 0.226 175.118 174.900 -0.012 0.000 1.198 48 G CA -0.023 45.069 45.100 -0.014 0.000 0.865 48 G HN 0.722 nan 8.290 nan 0.000 0.534 49 A N -0.354 122.457 122.820 -0.015 0.000 1.927 49 A HA 0.104 4.424 4.320 -0.000 0.000 0.220 49 A C 2.673 180.249 177.584 -0.014 0.000 1.185 49 A CA 3.446 55.474 52.037 -0.016 0.000 0.639 49 A CB -1.029 17.961 19.000 -0.017 0.000 0.820 49 A HN 1.705 nan 8.150 nan 0.000 0.451 50 A N -0.757 122.057 122.820 -0.011 0.000 1.968 50 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 50 A C 1.863 179.440 177.584 -0.012 0.000 1.169 50 A CA 1.764 53.795 52.037 -0.010 0.000 0.638 50 A CB -0.310 18.687 19.000 -0.006 0.000 0.812 50 A HN 0.543 nan 8.150 nan 0.000 0.446 51 E N -0.794 119.400 120.200 -0.010 0.000 2.250 51 E HA 0.001 4.351 4.350 -0.000 0.000 0.192 51 E C 1.946 178.532 176.600 -0.023 0.000 0.986 51 E CA 1.171 57.562 56.400 -0.014 0.000 0.849 51 E CB -0.332 29.367 29.700 -0.002 0.000 0.797 51 E HN 0.537 nan 8.360 nan 0.000 0.482 52 T N 0.878 115.421 114.554 -0.019 0.000 2.708 52 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 52 T C 2.074 176.756 174.700 -0.029 0.000 1.037 52 T CA 1.342 63.428 62.100 -0.023 0.000 1.146 52 T CB -0.451 68.406 68.868 -0.018 0.000 0.865 52 T HN 0.269 nan 8.240 nan 0.000 0.435 53 A N 1.872 124.677 122.820 -0.025 0.000 1.892 53 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 53 A C 2.319 179.885 177.584 -0.030 0.000 1.188 53 A CA 2.201 54.223 52.037 -0.025 0.000 0.631 53 A CB -0.712 18.277 19.000 -0.019 0.000 0.822 53 A HN 0.455 nan 8.150 nan 0.000 0.447 54 R N -0.525 119.956 120.500 -0.032 0.000 2.096 54 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 54 R C 2.273 178.538 176.300 -0.059 0.000 1.127 54 R CA 1.500 57.575 56.100 -0.041 0.000 0.968 54 R CB -0.425 29.851 30.300 -0.040 0.000 0.861 54 R HN 0.448 nan 8.270 nan 0.000 0.440 55 A N 0.914 123.693 122.820 -0.067 0.000 1.902 55 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 55 A C 2.154 179.691 177.584 -0.079 0.000 1.181 55 A CA 1.422 53.404 52.037 -0.091 0.000 0.623 55 A CB -0.491 18.457 19.000 -0.086 0.000 0.818 55 A HN 0.371 nan 8.150 nan 0.000 0.443 56 I N -0.905 119.631 120.570 -0.058 0.000 2.226 56 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 56 I C 2.539 178.631 176.117 -0.041 0.000 1.100 56 I CA 1.793 63.063 61.300 -0.051 0.000 1.374 56 I CB -0.228 37.748 38.000 -0.041 0.000 1.057 56 I HN 0.391 nan 8.210 nan 0.000 0.413 57 E N 0.968 121.147 120.200 -0.034 0.000 2.106 57 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 57 E C 2.141 178.727 176.600 -0.022 0.000 0.984 57 E CA 1.327 57.715 56.400 -0.020 0.000 0.806 57 E CB -0.057 29.632 29.700 -0.019 0.000 0.750 57 E HN 0.439 nan 8.360 nan 0.000 0.458 58 A N 0.292 123.084 122.820 -0.047 0.000 2.014 58 A HA 0.095 4.415 4.320 -0.000 0.000 0.218 58 A C 2.274 179.824 177.584 -0.057 0.000 1.163 58 A CA 1.328 53.329 52.037 -0.060 0.000 0.652 58 A CB -0.526 18.414 19.000 -0.100 0.000 0.808 58 A HN 0.339 nan 8.150 nan 0.000 0.449 59 A N -0.649 122.133 122.820 -0.063 0.000 1.898 59 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 59 A C 2.151 179.741 177.584 0.011 0.000 1.181 59 A CA 1.645 53.646 52.037 -0.061 0.000 0.620 59 A CB -0.534 18.412 19.000 -0.091 0.000 0.819 59 A HN 0.615 nan 8.150 nan 0.000 0.442 60 Q N -0.595 119.223 119.800 0.030 0.000 2.096 60 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 60 Q C 2.181 178.283 176.000 0.171 0.000 0.982 60 Q CA 1.622 57.493 55.803 0.114 0.000 0.850 60 Q CB -0.303 28.485 28.738 0.082 0.000 0.901 60 Q HN 0.631 nan 8.270 nan 0.000 0.422 61 A N 0.288 123.165 122.820 0.096 0.000 1.968 61 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 61 A C 2.172 179.819 177.584 0.104 0.000 1.169 61 A CA 1.301 53.389 52.037 0.084 0.000 0.638 61 A CB -0.647 18.376 19.000 0.038 0.000 0.812 61 A HN 0.505 nan 8.150 nan 0.000 0.446 62 A N -1.616 121.265 122.820 0.103 0.000 2.067 62 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 62 A C 1.824 179.561 177.584 0.256 0.000 1.158 62 A CA 1.374 53.485 52.037 0.122 0.000 0.661 62 A CB -0.696 18.327 19.000 0.038 0.000 0.801 62 A HN 0.812 nan 8.150 nan 0.000 0.452 63 W N 1.002 122.344 121.300 0.071 0.000 2.332 63 W HA -0.180 4.480 4.660 -0.000 0.000 0.321 63 W C 2.444 179.039 176.519 0.125 0.000 1.219 63 W CA 1.741 59.159 57.345 0.121 0.000 1.277 63 W CB -0.885 28.623 29.460 0.082 0.000 1.161 63 W HN 0.350 nan 8.180 nan 0.000 0.476 64 A N 0.604 123.415 122.820 -0.015 0.000 1.948 64 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 64 A C 2.287 179.838 177.584 -0.056 0.000 1.177 64 A CA 2.577 54.504 52.037 -0.184 0.000 0.636 64 A CB -1.587 17.334 19.000 -0.132 0.000 0.815 64 A HN 0.443 nan 8.150 nan 0.000 0.449 65 G N -1.863 106.972 108.800 0.060 0.000 2.404 65 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.214 65 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.214 65 G C 1.548 176.540 174.900 0.152 0.000 1.189 65 G CA 0.810 45.964 45.100 0.089 0.000 0.789 65 G HN 0.683 nan 8.290 nan 0.000 0.533 66 W N 2.834 124.165 121.300 0.052 0.000 2.381 66 W HA -0.112 4.548 4.660 -0.000 0.000 0.301 66 W C 2.688 179.256 176.519 0.081 0.000 1.205 66 W CA 1.430 58.821 57.345 0.077 0.000 1.285 66 W CB 0.039 29.569 29.460 0.117 0.000 1.133 66 W HN 0.323 nan 8.180 nan 0.000 0.521 67 R N 0.277 120.843 120.500 0.109 0.000 2.189 67 R HA -0.146 4.194 4.340 -0.000 0.000 0.223 67 R C 2.142 178.363 176.300 -0.133 0.000 1.092 67 R CA 1.528 57.611 56.100 -0.028 0.000 0.989 67 R CB -1.014 29.260 30.300 -0.042 0.000 0.876 67 R HN 0.211 nan 8.270 nan 0.000 0.457 68 M N 0.972 120.498 119.600 -0.122 0.000 2.419 68 M HA 0.065 4.545 4.480 -0.000 0.000 0.264 68 M C 0.001 176.223 176.300 -0.130 0.000 1.082 68 M CA 0.847 56.078 55.300 -0.115 0.000 1.119 68 M CB 0.292 32.840 32.600 -0.086 0.000 1.398 68 M HN 0.054 nan 8.290 nan 0.000 0.453 69 K N 1.251 121.539 120.400 -0.187 0.000 2.336 69 K HA 0.025 4.345 4.320 -0.000 0.000 0.262 69 K C 0.414 176.891 176.600 -0.205 0.000 0.992 69 K CA 0.173 56.331 56.287 -0.214 0.000 0.927 69 K CB 0.423 32.719 32.500 -0.339 0.000 0.956 69 K HN 0.229 nan 8.250 nan 0.000 0.495 70 T N -1.432 113.027 114.554 -0.158 0.000 2.904 70 T HA 0.241 4.591 4.350 -0.000 0.000 0.290 70 T C 1.296 175.905 174.700 -0.151 0.000 1.018 70 T CA -0.367 61.656 62.100 -0.128 0.000 1.075 70 T CB 1.533 70.349 68.868 -0.087 0.000 0.986 70 T HN 0.556 nan 8.240 nan 0.000 0.523 71 A N 1.608 124.357 122.820 -0.119 0.000 1.986 71 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 71 A C 2.370 179.902 177.584 -0.086 0.000 1.171 71 A CA 1.982 53.956 52.037 -0.104 0.000 0.640 71 A CB -0.886 18.072 19.000 -0.070 0.000 0.811 71 A HN 0.975 nan 8.150 nan 0.000 0.451 72 K N -0.606 119.750 120.400 -0.074 0.000 2.002 72 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 72 K C 2.034 178.602 176.600 -0.052 0.000 1.048 72 K CA 1.659 57.914 56.287 -0.055 0.000 0.930 72 K CB -0.182 32.289 32.500 -0.047 0.000 0.714 72 K HN 0.581 nan 8.250 nan 0.000 0.438 73 E N -0.055 120.100 120.200 -0.075 0.000 2.160 73 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 73 E C 1.963 178.508 176.600 -0.093 0.000 0.991 73 E CA 1.141 57.495 56.400 -0.077 0.000 0.810 73 E CB 0.210 29.848 29.700 -0.104 0.000 0.742 73 E HN 0.209 nan 8.360 nan 0.000 0.466 74 R N -0.671 119.737 120.500 -0.154 0.000 2.161 74 R HA 0.075 4.415 4.340 -0.000 0.000 0.213 74 R C 2.236 178.555 176.300 0.032 0.000 1.055 74 R CA 0.675 56.676 56.100 -0.164 0.000 0.996 74 R CB 0.019 30.120 30.300 -0.333 0.000 0.901 74 R HN 0.083 nan 8.270 nan 0.000 0.456 75 A N 1.639 124.468 122.820 0.014 0.000 1.877 75 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 75 A C 2.402 180.037 177.584 0.085 0.000 1.186 75 A CA 1.673 53.740 52.037 0.050 0.000 0.620 75 A CB -0.702 18.299 19.000 0.002 0.000 0.822 75 A HN 0.343 nan 8.150 nan 0.000 0.443 76 A N -0.016 122.842 122.820 0.063 0.000 1.903 76 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 76 A C 2.140 179.804 177.584 0.132 0.000 1.191 76 A CA 1.952 54.038 52.037 0.082 0.000 0.638 76 A CB -0.738 18.296 19.000 0.057 0.000 0.823 76 A HN 0.534 nan 8.150 nan 0.000 0.451 77 I N -0.885 119.779 120.570 0.156 0.000 2.252 77 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 77 I C 2.395 178.678 176.117 0.276 0.000 1.102 77 I CA 1.069 62.494 61.300 0.207 0.000 1.385 77 I CB -0.260 37.898 38.000 0.262 0.000 1.064 77 I HN 0.284 nan 8.210 nan 0.000 0.414 78 L N 0.193 121.602 121.223 0.310 0.000 2.056 78 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 78 L C 2.728 179.828 176.870 0.385 0.000 1.078 78 L CA 1.246 56.332 54.840 0.409 0.000 0.749 78 L CB -0.525 41.753 42.059 0.363 0.000 0.901 78 L HN 0.183 nan 8.230 nan 0.000 0.433 79 R N 0.250 120.909 120.500 0.266 0.000 2.096 79 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 79 R C 2.399 178.918 176.300 0.364 0.000 1.127 79 R CA 1.337 57.601 56.100 0.275 0.000 0.968 79 R CB -0.095 30.298 30.300 0.156 0.000 0.861 79 R HN 0.239 nan 8.270 nan 0.000 0.440 80 R N -0.779 119.889 120.500 0.281 0.000 2.115 80 R HA -0.165 4.175 4.340 -0.000 0.000 0.230 80 R C 1.853 178.329 176.300 0.294 0.000 1.111 80 R CA 1.333 57.574 56.100 0.234 0.000 0.976 80 R CB -0.373 30.028 30.300 0.168 0.000 0.870 80 R HN 0.363 nan 8.270 nan 0.000 0.445 81 W N 1.298 122.677 121.300 0.132 0.000 2.381 81 W HA -0.234 4.426 4.660 -0.000 0.000 0.321 81 W C 1.885 178.483 176.519 0.133 0.000 1.196 81 W CA 0.895 58.306 57.345 0.110 0.000 1.304 81 W CB -1.203 28.330 29.460 0.122 0.000 1.166 81 W HN -0.010 nan 8.180 nan 0.000 0.473 82 F N 2.331 122.318 119.950 0.062 0.000 2.063 82 F HA -0.395 4.132 4.527 -0.000 0.000 0.297 82 F C 2.020 177.815 175.800 -0.008 0.000 1.099 82 F CA 2.914 60.874 58.000 -0.066 0.000 1.220 82 F CB -0.994 37.998 39.000 -0.012 0.000 0.972 82 F HN -0.137 nan 8.300 nan 0.000 0.487 83 D N 0.638 120.957 120.400 -0.135 0.000 2.116 83 D HA -0.203 4.437 4.640 -0.000 0.000 0.193 83 D C 2.406 178.597 176.300 -0.182 0.000 0.998 83 D CA 1.954 55.816 54.000 -0.230 0.000 0.836 83 D CB -0.571 40.239 40.800 0.017 0.000 0.951 83 D HN 0.396 nan 8.370 nan 0.000 0.449 84 L N 0.098 121.299 121.223 -0.037 0.000 2.217 84 L HA -0.078 4.262 4.340 -0.000 0.000 0.211 84 L C 2.334 179.189 176.870 -0.025 0.000 1.107 84 L CA 0.273 55.115 54.840 0.005 0.000 0.783 84 L CB -0.125 41.991 42.059 0.095 0.000 0.919 84 L HN -0.026 nan 8.230 nan 0.000 0.442 85 V N -0.239 119.619 119.914 -0.093 0.000 2.283 85 V HA -0.243 3.877 4.120 -0.000 0.000 0.243 85 V C 2.467 178.471 176.094 -0.150 0.000 1.039 85 V CA 1.185 63.414 62.300 -0.117 0.000 1.016 85 V CB -0.268 31.434 31.823 -0.201 0.000 0.650 85 V HN 0.226 nan 8.190 nan 0.000 0.449 86 I N 1.039 121.435 120.570 -0.290 0.000 2.118 86 I HA -0.279 3.891 4.170 -0.000 0.000 0.241 86 I C 2.740 178.769 176.117 -0.146 0.000 1.070 86 I CA 2.232 63.374 61.300 -0.264 0.000 1.327 86 I CB -1.575 36.155 38.000 -0.450 0.000 1.034 86 I HN 0.335 nan 8.210 nan 0.000 0.405 87 A N 0.583 123.323 122.820 -0.133 0.000 1.933 87 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 87 A C 1.774 179.338 177.584 -0.034 0.000 1.175 87 A CA 1.478 53.473 52.037 -0.069 0.000 0.628 87 A CB -0.654 18.314 19.000 -0.054 0.000 0.814 87 A HN 0.544 nan 8.150 nan 0.000 0.444 88 N N -0.100 118.586 118.700 -0.023 0.000 2.320 88 N HA 0.034 4.774 4.740 -0.000 0.000 0.237 88 N C 1.191 176.705 175.510 0.007 0.000 1.129 88 N CA 0.586 53.639 53.050 0.006 0.000 0.854 88 N CB 0.438 38.946 38.487 0.035 0.000 1.083 88 N HN 0.489 nan 8.380 nan 0.000 0.504 89 S N 1.687 117.381 115.700 -0.010 0.000 2.374 89 S HA -0.184 4.286 4.470 -0.000 0.000 0.227 89 S C 1.353 175.961 174.600 0.014 0.000 1.037 89 S CA 1.407 59.606 58.200 -0.002 0.000 1.024 89 S CB 0.074 63.266 63.200 -0.013 0.000 0.861 89 S HN 0.266 nan 8.310 nan 0.000 0.456 90 D N 1.151 121.557 120.400 0.010 0.000 2.084 90 D HA -0.077 4.563 4.640 -0.000 0.000 0.196 90 D C 1.720 178.030 176.300 0.016 0.000 0.985 90 D CA 1.333 55.341 54.000 0.013 0.000 0.826 90 D CB -0.637 40.168 40.800 0.008 0.000 0.978 90 D HN 0.482 nan 8.370 nan 0.000 0.456 91 D N 0.964 121.373 120.400 0.016 0.000 2.104 91 D HA -0.115 4.525 4.640 -0.000 0.000 0.194 91 D C 2.462 178.776 176.300 0.023 0.000 0.994 91 D CA 0.502 54.511 54.000 0.015 0.000 0.830 91 D CB -0.375 40.437 40.800 0.019 0.000 0.959 91 D HN 0.235 nan 8.370 nan 0.000 0.452 92 L N 0.741 121.987 121.223 0.039 0.000 2.083 92 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 92 L C 2.569 179.472 176.870 0.056 0.000 1.083 92 L CA 1.191 56.065 54.840 0.057 0.000 0.752 92 L CB -0.443 41.657 42.059 0.068 0.000 0.899 92 L HN -0.027 nan 8.230 nan 0.000 0.433 93 A N -0.446 122.402 122.820 0.047 0.000 2.014 93 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 93 A C 2.170 179.775 177.584 0.036 0.000 1.163 93 A CA 1.057 53.122 52.037 0.048 0.000 0.652 93 A CB -0.414 18.612 19.000 0.043 0.000 0.808 93 A HN 0.291 nan 8.150 nan 0.000 0.449 94 L N 0.023 121.260 121.223 0.023 0.000 2.109 94 L HA 0.017 4.357 4.340 -0.000 0.000 0.207 94 L C 2.142 179.013 176.870 0.002 0.000 1.086 94 L CA 1.394 56.239 54.840 0.009 0.000 0.760 94 L CB -0.561 41.497 42.059 -0.002 0.000 0.910 94 L HN 0.429 nan 8.230 nan 0.000 0.437 95 I N -1.239 119.334 120.570 0.004 0.000 2.179 95 I HA -0.334 3.836 4.170 -0.000 0.000 0.242 95 I C 2.472 178.617 176.117 0.047 0.000 1.088 95 I CA 1.338 62.639 61.300 0.002 0.000 1.357 95 I CB -0.322 37.691 38.000 0.021 0.000 1.051 95 I HN 0.256 nan 8.210 nan 0.000 0.409 96 L N 0.155 121.417 121.223 0.064 0.000 2.017 96 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 96 L C 2.637 179.543 176.870 0.060 0.000 1.073 96 L CA 1.729 56.617 54.840 0.080 0.000 0.745 96 L CB -0.332 41.777 42.059 0.082 0.000 0.894 96 L HN 0.237 nan 8.230 nan 0.000 0.432 97 T N -1.119 113.460 114.554 0.042 0.000 2.708 97 T HA -0.183 4.167 4.350 -0.000 0.000 0.266 97 T C 1.726 176.443 174.700 0.029 0.000 1.037 97 T CA 1.830 63.948 62.100 0.031 0.000 1.146 97 T CB -0.274 68.611 68.868 0.027 0.000 0.865 97 T HN 0.431 nan 8.240 nan 0.000 0.435 98 T N 2.368 116.936 114.554 0.022 0.000 2.597 98 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 98 T C 2.038 176.762 174.700 0.040 0.000 1.053 98 T CA 1.991 64.099 62.100 0.014 0.000 1.165 98 T CB -0.374 68.478 68.868 -0.025 0.000 0.863 98 T HN 0.780 nan 8.240 nan 0.000 0.427 99 E N 0.101 120.346 120.200 0.076 0.000 2.122 99 E HA -0.036 4.314 4.350 -0.000 0.000 0.190 99 E C 2.326 178.978 176.600 0.088 0.000 0.977 99 E CA 0.544 57.018 56.400 0.123 0.000 0.820 99 E CB -0.126 29.712 29.700 0.229 0.000 0.770 99 E HN 0.281 nan 8.360 nan 0.000 0.462 100 Q N 0.383 120.230 119.800 0.078 0.000 2.226 100 Q HA 0.049 4.389 4.340 -0.000 0.000 0.199 100 Q C 1.264 177.275 176.000 0.018 0.000 0.945 100 Q CA 1.523 57.370 55.803 0.073 0.000 0.861 100 Q CB 0.792 29.589 28.738 0.097 0.000 0.953 100 Q HN 0.506 nan 8.270 nan 0.000 0.490 101 G N 1.816 110.620 108.800 0.006 0.000 2.179 101 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 101 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 101 G C -0.044 174.842 174.900 -0.023 0.000 0.990 101 G CA 0.333 45.416 45.100 -0.028 0.000 0.646 101 G HN 0.429 nan 8.290 nan 0.000 0.517 102 K N 0.714 121.109 120.400 -0.009 0.000 2.355 102 K HA 0.503 4.823 4.320 -0.000 0.000 0.270 102 K C -2.444 174.164 176.600 0.012 0.000 1.003 102 K CA -1.399 54.883 56.287 -0.008 0.000 0.957 102 K CB 0.553 33.032 32.500 -0.036 0.000 0.939 102 K HN 0.037 nan 8.250 nan 0.000 0.482 103 P HA -0.148 nan 4.420 nan 0.000 0.267 103 P C 0.716 178.033 177.300 0.028 0.000 1.195 103 P CA 0.072 63.190 63.100 0.029 0.000 0.773 103 P CB 0.415 32.133 31.700 0.029 0.000 0.837 104 L N 2.032 123.272 121.223 0.029 0.000 2.127 104 L HA -0.276 4.064 4.340 -0.000 0.000 0.211 104 L C 2.037 178.926 176.870 0.031 0.000 1.089 104 L CA 1.996 56.853 54.840 0.029 0.000 0.757 104 L CB -0.623 41.451 42.059 0.024 0.000 0.899 104 L HN 0.434 nan 8.230 nan 0.000 0.434 105 A N -0.318 122.520 122.820 0.029 0.000 1.845 105 A HA -0.244 4.076 4.320 -0.000 0.000 0.215 105 A C 2.024 179.631 177.584 0.039 0.000 1.195 105 A CA 1.656 53.712 52.037 0.031 0.000 0.616 105 A CB -0.599 18.417 19.000 0.026 0.000 0.832 105 A HN 0.478 nan 8.150 nan 0.000 0.443 106 E N -0.305 119.918 120.200 0.038 0.000 2.147 106 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 106 E C 2.271 178.909 176.600 0.063 0.000 1.005 106 E CA 1.126 57.553 56.400 0.046 0.000 0.810 106 E CB -0.314 29.403 29.700 0.029 0.000 0.736 106 E HN 0.626 nan 8.360 nan 0.000 0.460 107 A N 1.503 124.355 122.820 0.053 0.000 1.898 107 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 107 A C 1.959 179.591 177.584 0.079 0.000 1.181 107 A CA 1.338 53.415 52.037 0.067 0.000 0.620 107 A CB -0.247 18.784 19.000 0.051 0.000 0.819 107 A HN 0.046 nan 8.150 nan 0.000 0.442 108 K N -0.562 119.876 120.400 0.062 0.000 2.283 108 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 108 K C 1.985 178.630 176.600 0.074 0.000 1.048 108 K CA 0.743 57.065 56.287 0.059 0.000 0.948 108 K CB -0.270 32.255 32.500 0.042 0.000 0.742 108 K HN 0.490 nan 8.250 nan 0.000 0.458 109 G N 1.404 110.254 108.800 0.083 0.000 2.454 109 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.214 109 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.214 109 G C 1.288 176.283 174.900 0.158 0.000 1.217 109 G CA 0.708 45.867 45.100 0.098 0.000 0.799 109 G HN 0.379 nan 8.290 nan 0.000 0.538 110 E N 0.020 120.336 120.200 0.194 0.000 2.114 110 E HA -0.195 4.155 4.350 -0.000 0.000 0.199 110 E C 2.429 179.193 176.600 0.273 0.000 1.008 110 E CA 1.235 57.818 56.400 0.305 0.000 0.810 110 E CB -0.135 29.773 29.700 0.346 0.000 0.739 110 E HN 0.333 nan 8.360 nan 0.000 0.456 111 I N 1.020 121.696 120.570 0.175 0.000 2.252 111 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 111 I C 2.560 178.740 176.117 0.106 0.000 1.102 111 I CA 1.362 62.734 61.300 0.121 0.000 1.385 111 I CB -1.638 36.408 38.000 0.075 0.000 1.064 111 I HN 0.219 nan 8.210 nan 0.000 0.414 112 A N -0.106 122.783 122.820 0.115 0.000 1.930 112 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 112 A C 2.333 179.994 177.584 0.129 0.000 1.175 112 A CA 1.108 53.206 52.037 0.100 0.000 0.627 112 A CB -1.045 18.006 19.000 0.085 0.000 0.815 112 A HN 0.477 nan 8.150 nan 0.000 0.443 113 Y N 0.433 120.754 120.300 0.035 0.000 2.352 113 Y HA 0.048 4.598 4.550 -0.000 0.000 0.292 113 Y C 2.345 178.319 175.900 0.124 0.000 1.136 113 Y CA 0.905 59.018 58.100 0.021 0.000 1.227 113 Y CB -0.194 38.286 38.460 0.034 0.000 0.991 113 Y HN 0.291 nan 8.280 nan 0.000 0.545 114 A N -0.121 122.789 122.820 0.149 0.000 1.984 114 A HA 0.195 4.515 4.320 -0.000 0.000 0.214 114 A C 2.306 179.917 177.584 0.045 0.000 1.173 114 A CA 0.868 52.969 52.037 0.106 0.000 0.673 114 A CB -1.116 17.946 19.000 0.104 0.000 0.830 114 A HN 0.483 nan 8.150 nan 0.000 0.453 115 A N 0.702 123.545 122.820 0.039 0.000 1.969 115 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 115 A C 2.449 180.140 177.584 0.179 0.000 1.169 115 A CA 2.134 54.219 52.037 0.080 0.000 0.635 115 A CB -0.836 18.206 19.000 0.070 0.000 0.810 115 A HN 0.850 nan 8.150 nan 0.000 0.445 116 S N -0.810 114.912 115.700 0.037 0.000 2.383 116 S HA -0.127 4.343 4.470 -0.000 0.000 0.227 116 S C 1.689 176.173 174.600 -0.193 0.000 1.026 116 S CA 1.313 59.444 58.200 -0.115 0.000 0.981 116 S CB -0.824 62.212 63.200 -0.274 0.000 0.818 116 S HN 0.358 nan 8.310 nan 0.000 0.472 117 F N 1.921 121.785 119.950 -0.144 0.000 2.171 117 F HA 0.080 4.607 4.527 -0.000 0.000 0.300 117 F C 2.173 178.029 175.800 0.092 0.000 1.090 117 F CA 0.720 58.679 58.000 -0.069 0.000 1.293 117 F CB -0.609 38.351 39.000 -0.066 0.000 1.013 117 F HN 0.163 nan 8.300 nan 0.000 0.486 118 I N -0.193 120.486 120.570 0.181 0.000 2.179 118 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 118 I C 2.515 178.686 176.117 0.090 0.000 1.088 118 I CA 1.716 63.088 61.300 0.121 0.000 1.357 118 I CB -0.539 37.403 38.000 -0.097 0.000 1.051 118 I HN 0.145 nan 8.210 nan 0.000 0.409 119 E N 0.663 120.808 120.200 -0.091 0.000 2.085 119 E HA -0.288 4.062 4.350 -0.000 0.000 0.194 119 E C 2.183 178.702 176.600 -0.136 0.000 0.994 119 E CA 1.587 57.801 56.400 -0.311 0.000 0.801 119 E CB -0.279 29.014 29.700 -0.679 0.000 0.743 119 E HN 0.610 nan 8.360 nan 0.000 0.453 120 W N 0.147 121.271 121.300 -0.293 0.000 2.355 120 W HA -0.228 4.432 4.660 -0.000 0.000 0.309 120 W C 1.364 177.701 176.519 -0.303 0.000 1.206 120 W CA 1.047 58.164 57.345 -0.380 0.000 1.284 120 W CB -0.287 28.808 29.460 -0.608 0.000 1.145 120 W HN 0.131 nan 8.180 nan 0.000 0.502 121 F N 0.813 120.807 119.950 0.072 0.000 2.416 121 F HA 0.064 4.591 4.527 -0.000 0.000 0.296 121 F C 2.656 178.428 175.800 -0.048 0.000 1.099 121 F CA 1.374 59.372 58.000 -0.002 0.000 1.427 121 F CB -1.370 37.704 39.000 0.123 0.000 1.079 121 F HN -0.125 nan 8.300 nan 0.000 0.536 122 A N 0.146 123.040 122.820 0.123 0.000 1.940 122 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 122 A C 2.129 179.681 177.584 -0.054 0.000 1.176 122 A CA 2.046 54.116 52.037 0.055 0.000 0.631 122 A CB -0.634 18.386 19.000 0.033 0.000 0.814 122 A HN 0.438 nan 8.150 nan 0.000 0.446 123 E N -0.863 119.233 120.200 -0.175 0.000 2.051 123 E HA -0.109 4.241 4.350 -0.000 0.000 0.189 123 E C 2.036 178.465 176.600 -0.286 0.000 0.979 123 E CA 0.727 56.971 56.400 -0.260 0.000 0.803 123 E CB -0.158 29.313 29.700 -0.381 0.000 0.761 123 E HN 0.456 nan 8.360 nan 0.000 0.451 124 E N 0.558 120.522 120.200 -0.393 0.000 2.118 124 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 124 E C 2.197 178.747 176.600 -0.083 0.000 0.992 124 E CA 1.083 57.309 56.400 -0.290 0.000 0.804 124 E CB -0.501 29.042 29.700 -0.261 0.000 0.741 124 E HN 0.355 nan 8.360 nan 0.000 0.458 125 G N 1.857 110.648 108.800 -0.015 0.000 2.505 125 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 125 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 125 G C 1.460 176.340 174.900 -0.032 0.000 1.145 125 G CA 0.890 45.995 45.100 0.009 0.000 0.761 125 G HN 0.264 nan 8.290 nan 0.000 0.571 126 K N -0.125 120.237 120.400 -0.065 0.000 2.574 126 K HA 0.059 4.379 4.320 -0.000 0.000 0.193 126 K C 1.587 178.145 176.600 -0.071 0.000 1.035 126 K CA 0.390 56.635 56.287 -0.070 0.000 0.982 126 K CB 0.125 32.576 32.500 -0.082 0.000 0.795 126 K HN 0.213 nan 8.250 nan 0.000 0.491 127 R N 0.381 120.836 120.500 -0.075 0.000 2.600 127 R HA 0.129 4.469 4.340 -0.000 0.000 0.392 127 R C -0.630 175.638 176.300 -0.053 0.000 1.032 127 R CA -0.146 55.907 56.100 -0.080 0.000 1.139 127 R CB 1.219 31.445 30.300 -0.124 0.000 1.400 127 R HN -0.143 nan 8.270 nan 0.000 0.566 128 V N 2.070 121.970 119.914 -0.023 0.000 2.364 128 V HA 0.284 4.404 4.120 -0.000 0.000 0.252 128 V C 0.445 176.536 176.094 -0.005 0.000 1.075 128 V CA -0.301 62.001 62.300 0.003 0.000 1.033 128 V CB 0.432 32.276 31.823 0.035 0.000 1.116 128 V HN 0.205 nan 8.190 nan 0.000 0.488 129 A N 4.362 127.172 122.820 -0.017 0.000 2.325 129 A HA 0.891 5.211 4.320 -0.000 0.000 0.333 129 A C 0.644 178.225 177.584 -0.004 0.000 1.155 129 A CA 0.099 52.126 52.037 -0.017 0.000 0.814 129 A CB 1.344 20.324 19.000 -0.034 0.000 1.206 129 A HN 0.800 nan 8.150 nan 0.000 0.482 130 G N 0.128 108.930 108.800 0.004 0.000 2.695 130 G HA2 0.575 4.535 3.960 -0.000 0.000 0.213 130 G HA3 0.575 4.535 3.960 -0.000 0.000 0.213 130 G C -0.976 173.925 174.900 0.002 0.000 1.406 130 G CA -0.287 44.820 45.100 0.012 0.000 1.049 130 G HN 0.734 nan 8.290 nan 0.000 0.573 131 D N -1.744 118.660 120.400 0.007 0.000 2.552 131 D HA 0.507 5.147 4.640 -0.000 0.000 0.239 131 D C -0.734 175.571 176.300 0.007 0.000 1.139 131 D CA -0.553 53.447 54.000 -0.000 0.000 0.914 131 D CB 1.799 42.594 40.800 -0.009 0.000 1.461 131 D HN 0.488 nan 8.370 nan 0.000 0.462 132 T N -0.856 113.699 114.554 0.003 0.000 2.912 132 T HA 0.603 4.953 4.350 -0.000 0.000 0.326 132 T C -0.330 174.370 174.700 -0.001 0.000 1.080 132 T CA -0.778 61.327 62.100 0.008 0.000 1.000 132 T CB -0.305 68.569 68.868 0.009 0.000 1.008 132 T HN 0.228 nan 8.240 nan 0.000 0.473 133 L N 3.819 125.038 121.223 -0.007 0.000 2.439 133 L HA 0.556 4.896 4.340 -0.000 0.000 0.261 133 L C -1.870 174.994 176.870 -0.009 0.000 1.153 133 L CA -2.284 52.545 54.840 -0.018 0.000 0.808 133 L CB 0.291 42.324 42.059 -0.043 0.000 1.126 133 L HN 0.428 nan 8.230 nan 0.000 0.460 134 P HA 0.112 nan 4.420 nan 0.000 0.284 134 P C -0.534 176.764 177.300 -0.004 0.000 1.253 134 P CA -0.472 62.625 63.100 -0.005 0.000 0.800 134 P CB 1.015 32.712 31.700 -0.006 0.000 0.961 135 T N 3.111 117.668 114.554 0.005 0.000 2.907 135 T HA 0.250 4.600 4.350 -0.000 0.000 0.298 135 T C -1.139 173.566 174.700 0.008 0.000 1.017 135 T CA -1.232 60.875 62.100 0.012 0.000 1.118 135 T CB -0.158 68.723 68.868 0.023 0.000 0.948 135 T HN 0.333 nan 8.240 nan 0.000 0.531 136 P HA 0.264 nan 4.420 nan 0.000 0.251 136 P C -0.467 176.842 177.300 0.014 0.000 1.223 136 P CA 0.221 63.326 63.100 0.008 0.000 0.796 136 P CB 0.301 32.003 31.700 0.004 0.000 1.068 137 D N -0.706 119.707 120.400 0.020 0.000 2.620 137 D HA 0.482 5.122 4.640 -0.000 0.000 0.252 137 D C 1.019 177.330 176.300 0.019 0.000 1.207 137 D CA -0.600 53.412 54.000 0.020 0.000 0.884 137 D CB 1.565 42.381 40.800 0.026 0.000 1.262 137 D HN -0.153 nan 8.370 nan 0.000 0.552 138 A N 3.897 126.725 122.820 0.013 0.000 2.084 138 A HA -0.199 4.121 4.320 -0.000 0.000 0.221 138 A C 1.508 179.099 177.584 0.012 0.000 1.161 138 A CA 1.168 53.211 52.037 0.011 0.000 0.653 138 A CB -0.281 18.724 19.000 0.008 0.000 0.802 138 A HN 0.643 nan 8.150 nan 0.000 0.457 139 N N -0.397 118.311 118.700 0.013 0.000 2.398 139 N HA 0.074 4.814 4.740 -0.000 0.000 0.188 139 N C -0.118 175.401 175.510 0.015 0.000 1.122 139 N CA 0.573 53.630 53.050 0.012 0.000 0.866 139 N CB 0.274 38.767 38.487 0.010 0.000 0.970 139 N HN 0.530 nan 8.380 nan 0.000 0.462 140 K N 0.125 120.539 120.400 0.023 0.000 2.435 140 K HA 0.478 4.798 4.320 -0.000 0.000 0.251 140 K C -0.802 175.822 176.600 0.040 0.000 0.954 140 K CA -0.724 55.582 56.287 0.032 0.000 0.820 140 K CB 1.981 34.507 32.500 0.044 0.000 1.292 140 K HN -0.276 nan 8.250 nan 0.000 0.436 141 R N 1.541 122.069 120.500 0.047 0.000 2.599 141 R HA 0.501 4.841 4.340 -0.000 0.000 0.295 141 R C -0.927 175.430 176.300 0.094 0.000 0.963 141 R CA -0.553 55.579 56.100 0.054 0.000 0.883 141 R CB 0.911 31.233 30.300 0.035 0.000 1.171 141 R HN 0.545 nan 8.270 nan 0.000 0.450 142 I N 3.249 123.878 120.570 0.099 0.000 2.331 142 I HA 0.386 4.556 4.170 -0.000 0.000 0.292 142 I C -0.507 175.676 176.117 0.111 0.000 0.998 142 I CA -0.879 60.513 61.300 0.153 0.000 1.267 142 I CB 1.459 39.497 38.000 0.063 0.000 1.386 142 I HN 0.110 nan 8.210 nan 0.000 0.476 143 V N 7.303 127.314 119.914 0.162 0.000 2.462 143 V HA 0.258 4.378 4.120 -0.000 0.000 0.288 143 V C -0.194 175.982 176.094 0.136 0.000 1.020 143 V CA -0.636 61.727 62.300 0.106 0.000 0.857 143 V CB 1.905 33.771 31.823 0.072 0.000 1.013 143 V HN 0.388 nan 8.190 nan 0.000 0.431 144 V N 5.940 125.907 119.914 0.090 0.000 2.407 144 V HA 0.631 4.751 4.120 -0.000 0.000 0.278 144 V C 0.143 176.273 176.094 0.060 0.000 1.037 144 V CA -0.435 61.918 62.300 0.087 0.000 0.900 144 V CB 1.655 33.504 31.823 0.044 0.000 0.983 144 V HN 0.740 nan 8.190 nan 0.000 0.459 145 V N 2.614 122.567 119.914 0.066 0.000 3.046 145 V HA 0.757 4.877 4.120 -0.000 0.000 0.316 145 V C -0.609 175.517 176.094 0.054 0.000 1.104 145 V CA -1.071 61.257 62.300 0.047 0.000 1.006 145 V CB 2.121 33.966 31.823 0.037 0.000 1.058 145 V HN 0.771 nan 8.190 nan 0.000 0.440 146 K N 1.466 121.895 120.400 0.048 0.000 2.316 146 K HA 0.723 5.043 4.320 -0.000 0.000 0.251 146 K C -0.996 175.644 176.600 0.067 0.000 0.934 146 K CA -0.560 55.764 56.287 0.062 0.000 0.802 146 K CB 2.220 34.756 32.500 0.060 0.000 1.171 146 K HN 1.043 nan 8.250 nan 0.000 0.426 147 E N 1.210 121.465 120.200 0.092 0.000 2.430 147 E HA 0.395 4.745 4.350 -0.000 0.000 0.279 147 E C -2.995 173.708 176.600 0.173 0.000 1.003 147 E CA -2.608 53.861 56.400 0.115 0.000 0.801 147 E CB 1.492 31.250 29.700 0.098 0.000 1.313 147 E HN 0.086 nan 8.360 nan 0.000 0.459 148 P HA -0.002 nan 4.420 nan 0.000 0.264 148 P C 0.308 177.798 177.300 0.317 0.000 1.183 148 P CA 0.147 63.438 63.100 0.319 0.000 0.763 148 P CB 0.508 32.532 31.700 0.540 0.000 0.807 149 I N 1.486 122.153 120.570 0.162 0.000 2.439 149 I HA -0.022 4.148 4.170 -0.000 0.000 0.251 149 I C 0.965 177.034 176.117 -0.080 0.000 1.139 149 I CA 1.735 63.077 61.300 0.071 0.000 1.438 149 I CB -0.324 37.684 38.000 0.014 0.000 1.085 149 I HN 0.638 nan 8.210 nan 0.000 0.427 150 G N -0.434 108.102 108.800 -0.440 0.000 2.270 150 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.268 150 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.268 150 G C -0.951 173.382 174.900 -0.945 0.000 1.312 150 G CA -0.287 44.067 45.100 -1.243 0.000 1.050 150 G HN -0.056 nan 8.290 nan 0.000 0.474 151 V N 0.439 119.928 119.914 -0.708 0.000 2.655 151 V HA 0.394 4.514 4.120 -0.000 0.000 0.300 151 V C 0.764 176.723 176.094 -0.225 0.000 1.044 151 V CA 0.210 62.274 62.300 -0.393 0.000 1.095 151 V CB 0.222 31.896 31.823 -0.248 0.000 0.952 151 V HN 0.930 nan 8.190 nan 0.000 0.485 152 C N 3.861 123.076 119.300 -0.142 0.000 2.595 152 C HA 0.983 5.443 4.460 -0.000 0.000 0.338 152 C C 0.338 175.312 174.990 -0.027 0.000 1.219 152 C CA -0.899 58.090 59.018 -0.048 0.000 1.811 152 C CB 1.132 28.911 27.740 0.065 0.000 2.313 152 C HN 1.017 nan 8.230 nan 0.000 0.499 153 A N 0.557 123.379 122.820 0.002 0.000 2.475 153 A HA 0.962 5.282 4.320 -0.000 0.000 0.301 153 A C -0.933 176.682 177.584 0.051 0.000 1.059 153 A CA -0.222 51.824 52.037 0.014 0.000 0.710 153 A CB 1.247 20.246 19.000 -0.002 0.000 1.288 153 A HN 1.738 nan 8.150 nan 0.000 0.408 154 A N 1.226 124.084 122.820 0.063 0.000 2.414 154 A HA 0.803 5.123 4.320 -0.000 0.000 0.306 154 A C -1.134 176.512 177.584 0.104 0.000 1.054 154 A CA -0.334 51.757 52.037 0.090 0.000 0.724 154 A CB 0.884 19.934 19.000 0.083 0.000 1.267 154 A HN 0.797 nan 8.150 nan 0.000 0.418 155 I N 2.459 123.118 120.570 0.149 0.000 2.439 155 I HA 0.337 4.507 4.170 -0.000 0.000 0.283 155 I C 0.451 176.647 176.117 0.132 0.000 1.023 155 I CA -0.291 61.122 61.300 0.188 0.000 1.100 155 I CB 2.258 40.449 38.000 0.318 0.000 1.238 155 I HN 0.791 nan 8.210 nan 0.000 0.445 156 T N 4.156 118.761 114.554 0.085 0.000 2.934 156 T HA 0.686 5.036 4.350 -0.000 0.000 0.283 156 T C -2.591 172.122 174.700 0.022 0.000 1.005 156 T CA -1.772 60.345 62.100 0.028 0.000 1.041 156 T CB 1.998 70.897 68.868 0.052 0.000 1.042 156 T HN 0.231 nan 8.240 nan 0.000 0.505 157 P HA 0.328 nan 4.420 nan 0.000 0.304 157 P C 0.825 178.116 177.300 -0.016 0.000 1.310 157 P CA -0.899 62.139 63.100 -0.103 0.000 0.796 157 P CB 0.946 32.471 31.700 -0.292 0.000 1.297 158 W N 0.477 121.806 121.300 0.047 0.000 2.640 158 W HA -0.005 4.655 4.660 -0.000 0.000 0.268 158 W C 1.072 177.607 176.519 0.026 0.000 1.263 158 W CA 0.427 57.797 57.345 0.041 0.000 1.344 158 W CB -1.729 27.747 29.460 0.026 0.000 1.093 158 W HN 0.209 nan 8.180 nan 0.000 0.603 159 N N 1.384 119.862 118.700 -0.369 0.000 2.223 159 N HA -0.197 4.543 4.740 -0.000 0.000 0.185 159 N C -0.164 175.123 175.510 -0.372 0.000 1.016 159 N CA 1.016 53.855 53.050 -0.351 0.000 0.863 159 N CB -0.932 37.232 38.487 -0.538 0.000 0.983 159 N HN 0.093 nan 8.380 nan 0.000 0.429 160 F N 0.927 120.864 119.950 -0.022 0.000 2.622 160 F HA 0.369 4.896 4.527 -0.000 0.000 0.338 160 F C -1.795 174.035 175.800 0.050 0.000 1.334 160 F CA -2.088 55.928 58.000 0.026 0.000 1.179 160 F CB 1.788 40.788 39.000 0.001 0.000 1.471 160 F HN -0.147 nan 8.300 nan 0.000 0.576 161 P HA -0.128 nan 4.420 nan 0.000 0.225 161 P C 1.085 178.487 177.300 0.169 0.000 1.148 161 P CA 1.240 64.442 63.100 0.170 0.000 0.779 161 P CB 0.505 32.304 31.700 0.165 0.000 0.780 162 A N 0.052 122.987 122.820 0.193 0.000 1.963 162 A HA 0.398 4.718 4.320 -0.000 0.000 0.207 162 A C 2.381 180.054 177.584 0.149 0.000 1.243 162 A CA 0.937 53.077 52.037 0.171 0.000 0.728 162 A CB -1.106 17.995 19.000 0.167 0.000 0.895 162 A HN 0.152 nan 8.150 nan 0.000 0.467 163 A N -0.490 122.448 122.820 0.197 0.000 1.930 163 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 163 A C 2.135 179.679 177.584 -0.066 0.000 1.175 163 A CA 1.730 53.827 52.037 0.101 0.000 0.627 163 A CB -0.488 18.637 19.000 0.209 0.000 0.815 163 A HN 0.385 nan 8.150 nan 0.000 0.443 164 M N -0.779 118.816 119.600 -0.008 0.000 2.117 164 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 164 M C 2.084 178.358 176.300 -0.043 0.000 1.065 164 M CA 1.287 56.546 55.300 -0.069 0.000 1.114 164 M CB -1.257 31.341 32.600 -0.004 0.000 1.361 164 M HN 0.347 nan 8.290 nan 0.000 0.408 165 I N 0.803 121.395 120.570 0.036 0.000 2.127 165 I HA -0.250 3.920 4.170 -0.000 0.000 0.241 165 I C 2.685 178.851 176.117 0.082 0.000 1.075 165 I CA 1.775 63.130 61.300 0.091 0.000 1.334 165 I CB -0.910 37.189 38.000 0.166 0.000 1.040 165 I HN 0.243 nan 8.210 nan 0.000 0.405 166 A N 0.027 122.861 122.820 0.023 0.000 1.892 166 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 166 A C 2.427 179.968 177.584 -0.071 0.000 1.188 166 A CA 1.966 53.981 52.037 -0.038 0.000 0.631 166 A CB -0.761 18.191 19.000 -0.080 0.000 0.822 166 A HN 0.354 nan 8.150 nan 0.000 0.447 167 R N -0.981 119.345 120.500 -0.290 0.000 2.341 167 R HA -0.054 4.286 4.340 -0.000 0.000 0.213 167 R C 1.435 177.601 176.300 -0.223 0.000 1.082 167 R CA 1.357 57.179 56.100 -0.464 0.000 1.017 167 R CB -0.021 29.842 30.300 -0.728 0.000 0.860 167 R HN 0.549 nan 8.270 nan 0.000 0.473 168 K N -1.782 118.544 120.400 -0.124 0.000 2.493 168 K HA 0.107 4.427 4.320 -0.000 0.000 0.201 168 K C 1.538 178.079 176.600 -0.099 0.000 1.355 168 K CA 0.139 56.379 56.287 -0.077 0.000 0.953 168 K CB 0.694 33.201 32.500 0.012 0.000 1.316 168 K HN -0.085 nan 8.250 nan 0.000 0.522 169 V N 1.404 121.323 119.914 0.008 0.000 2.591 169 V HA -0.095 4.025 4.120 -0.000 0.000 0.249 169 V C 2.244 178.379 176.094 0.067 0.000 1.053 169 V CA 2.160 64.501 62.300 0.069 0.000 1.068 169 V CB -0.686 31.287 31.823 0.251 0.000 0.689 169 V HN 0.432 nan 8.190 nan 0.000 0.462 170 G N 1.677 110.521 108.800 0.073 0.000 2.511 170 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 170 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 170 G C 0.084 174.849 174.900 -0.225 0.000 1.218 170 G CA 1.356 46.521 45.100 0.108 0.000 0.788 170 G HN 0.561 nan 8.290 nan 0.000 0.560 171 P HA 0.038 nan 4.420 nan 0.000 0.220 171 P C 2.056 178.841 177.300 -0.858 0.000 1.152 171 P CA 1.837 64.231 63.100 -1.178 0.000 0.812 171 P CB -0.139 30.558 31.700 -1.670 0.000 0.792 172 A N 0.130 122.389 122.820 -0.935 0.000 1.865 172 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 172 A C 2.240 179.764 177.584 -0.101 0.000 1.191 172 A CA 1.712 53.431 52.037 -0.531 0.000 0.623 172 A CB -1.663 17.181 19.000 -0.260 0.000 0.826 172 A HN 0.079 nan 8.150 nan 0.000 0.444 173 L N -0.512 120.712 121.223 0.002 0.000 1.994 173 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 173 L C 2.977 180.094 176.870 0.412 0.000 1.071 173 L CA 2.067 57.083 54.840 0.292 0.000 0.745 173 L CB -0.892 41.317 42.059 0.251 0.000 0.892 173 L HN 0.388 nan 8.230 nan 0.000 0.431 174 A N -1.107 121.839 122.820 0.210 0.000 2.067 174 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 174 A C 2.398 180.036 177.584 0.090 0.000 1.158 174 A CA 1.348 53.477 52.037 0.154 0.000 0.661 174 A CB -0.737 18.355 19.000 0.153 0.000 0.801 174 A HN 0.382 nan 8.150 nan 0.000 0.452 175 A N -1.759 121.106 122.820 0.075 0.000 2.014 175 A HA 0.354 4.674 4.320 -0.000 0.000 0.218 175 A C 1.887 179.557 177.584 0.143 0.000 1.163 175 A CA 1.720 53.816 52.037 0.098 0.000 0.652 175 A CB -0.569 18.494 19.000 0.105 0.000 0.808 175 A HN 1.735 nan 8.150 nan 0.000 0.449 176 G N -3.123 105.806 108.800 0.215 0.000 2.227 176 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.168 176 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.168 176 G C 0.029 175.252 174.900 0.537 0.000 1.006 176 G CA -0.166 45.094 45.100 0.266 0.000 0.684 176 G HN 0.612 nan 8.290 nan 0.000 0.489 177 C N 2.053 121.579 119.300 0.377 0.000 2.405 177 C HA 0.732 5.192 4.460 -0.000 0.000 0.365 177 C C -1.741 173.302 174.990 0.088 0.000 1.233 177 C CA -1.337 57.766 59.018 0.141 0.000 2.230 177 C CB 1.368 29.119 27.740 0.018 0.000 2.443 177 C HN 0.362 nan 8.230 nan 0.000 0.556 178 P HA 0.633 nan 4.420 nan 0.000 0.284 178 P C -0.837 176.366 177.300 -0.162 0.000 1.258 178 P CA -0.358 62.627 63.100 -0.191 0.000 0.824 178 P CB 0.902 32.511 31.700 -0.153 0.000 1.038 179 I N 0.755 121.231 120.570 -0.155 0.000 2.828 179 I HA 0.476 4.646 4.170 -0.000 0.000 0.302 179 I C -1.498 174.570 176.117 -0.082 0.000 1.101 179 I CA -1.227 60.017 61.300 -0.093 0.000 1.031 179 I CB 2.189 40.160 38.000 -0.048 0.000 1.231 179 I HN -0.056 nan 8.210 nan 0.000 0.427 180 V N 6.847 126.732 119.914 -0.049 0.000 2.444 180 V HA 0.474 4.594 4.120 -0.000 0.000 0.294 180 V C -0.668 175.427 176.094 0.002 0.000 1.022 180 V CA -0.558 61.722 62.300 -0.035 0.000 0.850 180 V CB 1.738 33.534 31.823 -0.045 0.000 0.992 180 V HN 0.419 nan 8.190 nan 0.000 0.426 181 V N 5.013 124.939 119.914 0.021 0.000 2.487 181 V HA 0.514 4.634 4.120 -0.000 0.000 0.298 181 V C -0.060 176.070 176.094 0.060 0.000 1.028 181 V CA -0.833 61.496 62.300 0.048 0.000 0.860 181 V CB 2.041 33.901 31.823 0.061 0.000 0.991 181 V HN 0.780 nan 8.190 nan 0.000 0.427 182 K N 6.883 127.324 120.400 0.069 0.000 2.478 182 K HA 0.418 4.738 4.320 -0.000 0.000 0.236 182 K C -2.697 173.959 176.600 0.094 0.000 1.021 182 K CA -1.744 54.588 56.287 0.075 0.000 1.010 182 K CB 1.817 34.356 32.500 0.064 0.000 1.331 182 K HN 0.403 nan 8.250 nan 0.000 0.470 183 P HA 0.073 nan 4.420 nan 0.000 0.274 183 P C -0.530 176.842 177.300 0.120 0.000 1.231 183 P CA -0.349 62.816 63.100 0.107 0.000 0.790 183 P CB 0.881 32.643 31.700 0.102 0.000 0.951 184 A N 1.838 124.746 122.820 0.146 0.000 2.540 184 A HA 0.314 4.634 4.320 -0.000 0.000 0.239 184 A C 1.742 179.426 177.584 0.167 0.000 1.061 184 A CA 0.527 52.667 52.037 0.173 0.000 0.758 184 A CB -0.840 18.312 19.000 0.254 0.000 0.991 184 A HN 0.645 nan 8.150 nan 0.000 0.502 185 E N 1.478 121.771 120.200 0.155 0.000 2.396 185 E HA -0.136 4.214 4.350 -0.000 0.000 0.200 185 E C 2.039 178.797 176.600 0.262 0.000 1.023 185 E CA 1.702 58.242 56.400 0.233 0.000 0.857 185 E CB -0.503 29.241 29.700 0.074 0.000 0.775 185 E HN 0.853 nan 8.360 nan 0.000 0.525 186 S N -0.193 115.613 115.700 0.178 0.000 2.436 186 S HA -0.038 4.432 4.470 -0.000 0.000 0.228 186 S C 1.098 175.762 174.600 0.106 0.000 1.014 186 S CA 1.519 59.792 58.200 0.122 0.000 0.950 186 S CB 0.008 63.234 63.200 0.044 0.000 0.784 186 S HN 0.744 nan 8.310 nan 0.000 0.504 187 T N -0.424 114.202 114.554 0.121 0.000 3.446 187 T HA 0.395 4.745 4.350 -0.000 0.000 0.289 187 T C -2.568 172.160 174.700 0.047 0.000 1.203 187 T CA -0.918 61.246 62.100 0.107 0.000 1.645 187 T CB 1.540 70.520 68.868 0.186 0.000 0.841 187 T HN 0.084 nan 8.240 nan 0.000 0.617 188 P HA 0.246 nan 4.420 nan 0.000 0.245 188 P C 0.986 178.197 177.300 -0.149 0.000 1.199 188 P CA -0.108 62.898 63.100 -0.156 0.000 0.807 188 P CB -0.082 31.451 31.700 -0.279 0.000 1.002 189 F N 0.727 120.688 119.950 0.019 0.000 2.234 189 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 189 F C 2.472 178.283 175.800 0.019 0.000 1.087 189 F CA 1.225 59.211 58.000 -0.023 0.000 1.340 189 F CB -1.321 37.637 39.000 -0.071 0.000 1.031 189 F HN -0.102 nan 8.300 nan 0.000 0.500 190 S N 0.006 115.836 115.700 0.215 0.000 2.371 190 S HA -0.110 4.360 4.470 -0.000 0.000 0.224 190 S C 2.426 177.129 174.600 0.171 0.000 1.029 190 S CA 0.933 59.238 58.200 0.175 0.000 0.978 190 S CB -0.694 62.602 63.200 0.161 0.000 0.833 190 S HN 0.346 nan 8.310 nan 0.000 0.466 191 A N 1.603 124.516 122.820 0.154 0.000 1.908 191 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 191 A C 2.119 179.806 177.584 0.171 0.000 1.181 191 A CA 1.288 53.419 52.037 0.156 0.000 0.627 191 A CB -0.797 18.279 19.000 0.126 0.000 0.818 191 A HN 0.450 nan 8.150 nan 0.000 0.445 192 L N -0.967 120.358 121.223 0.171 0.000 2.056 192 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 192 L C 3.098 180.125 176.870 0.260 0.000 1.078 192 L CA 0.936 55.913 54.840 0.228 0.000 0.749 192 L CB -0.548 41.635 42.059 0.206 0.000 0.901 192 L HN 0.439 nan 8.230 nan 0.000 0.433 193 A N -0.290 122.654 122.820 0.208 0.000 1.940 193 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 193 A C 2.293 180.057 177.584 0.299 0.000 1.176 193 A CA 1.799 53.972 52.037 0.227 0.000 0.631 193 A CB -0.438 18.662 19.000 0.167 0.000 0.814 193 A HN 0.360 nan 8.150 nan 0.000 0.446 194 M N -1.004 118.768 119.600 0.285 0.000 2.349 194 M HA -0.026 4.454 4.480 -0.000 0.000 0.266 194 M C 2.456 178.939 176.300 0.305 0.000 1.076 194 M CA 0.947 56.486 55.300 0.397 0.000 1.126 194 M CB -0.239 32.620 32.600 0.431 0.000 1.392 194 M HN 0.494 nan 8.290 nan 0.000 0.440 195 A N 0.176 123.074 122.820 0.130 0.000 1.902 195 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 195 A C 1.920 179.388 177.584 -0.194 0.000 1.181 195 A CA 1.371 53.293 52.037 -0.193 0.000 0.623 195 A CB -0.878 17.911 19.000 -0.353 0.000 0.818 195 A HN 0.493 nan 8.150 nan 0.000 0.443 196 F N 0.472 120.435 119.950 0.022 0.000 2.146 196 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 196 F C 1.915 177.756 175.800 0.069 0.000 1.096 196 F CA 1.387 59.490 58.000 0.173 0.000 1.275 196 F CB -0.391 38.707 39.000 0.162 0.000 1.008 196 F HN 0.132 nan 8.300 nan 0.000 0.480 197 L N -0.349 120.911 121.223 0.062 0.000 2.046 197 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 197 L C 2.769 179.598 176.870 -0.069 0.000 1.077 197 L CA 1.181 56.045 54.840 0.039 0.000 0.747 197 L CB -1.146 41.102 42.059 0.315 0.000 0.896 197 L HN 0.220 nan 8.230 nan 0.000 0.432 198 A N -0.343 122.261 122.820 -0.360 0.000 1.883 198 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 198 A C 2.262 179.588 177.584 -0.430 0.000 1.186 198 A CA 1.952 53.453 52.037 -0.893 0.000 0.624 198 A CB -0.598 17.592 19.000 -1.350 0.000 0.822 198 A HN 0.473 nan 8.150 nan 0.000 0.444 199 E N -0.482 119.531 120.200 -0.311 0.000 2.070 199 E HA -0.266 4.084 4.350 -0.000 0.000 0.197 199 E C 2.324 178.839 176.600 -0.142 0.000 1.004 199 E CA 1.408 57.709 56.400 -0.165 0.000 0.805 199 E CB -0.193 29.472 29.700 -0.057 0.000 0.744 199 E HN 0.564 nan 8.360 nan 0.000 0.451 200 R N -0.310 120.059 120.500 -0.218 0.000 2.120 200 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 200 R C 2.075 178.330 176.300 -0.075 0.000 1.123 200 R CA 1.049 57.045 56.100 -0.174 0.000 0.975 200 R CB -0.147 29.991 30.300 -0.271 0.000 0.866 200 R HN 0.178 nan 8.270 nan 0.000 0.446 201 A N -0.554 122.232 122.820 -0.056 0.000 2.119 201 A HA 0.120 4.440 4.320 -0.000 0.000 0.216 201 A C 1.218 178.818 177.584 0.027 0.000 1.152 201 A CA 1.123 53.173 52.037 0.022 0.000 0.708 201 A CB 0.051 19.110 19.000 0.097 0.000 0.805 201 A HN 0.514 nan 8.150 nan 0.000 0.460 202 G N -1.606 107.185 108.800 -0.016 0.000 2.186 202 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.130 202 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.130 202 G C -0.127 174.787 174.900 0.023 0.000 1.031 202 G CA -0.197 44.914 45.100 0.019 0.000 0.697 202 G HN 0.668 nan 8.290 nan 0.000 0.494 203 V N 2.028 121.894 119.914 -0.079 0.000 2.381 203 V HA 0.270 4.389 4.120 -0.000 0.000 0.257 203 V C -1.037 174.970 176.094 -0.144 0.000 1.057 203 V CA -0.929 61.261 62.300 -0.182 0.000 1.013 203 V CB 0.479 32.088 31.823 -0.357 0.000 1.069 203 V HN 0.259 nan 8.190 nan 0.000 0.484 204 P HA 0.196 nan 4.420 nan 0.000 0.268 204 P C 0.197 177.436 177.300 -0.102 0.000 1.208 204 P CA -0.023 63.057 63.100 -0.033 0.000 0.777 204 P CB 0.335 32.073 31.700 0.063 0.000 0.875 205 K N 1.596 121.948 120.400 -0.080 0.000 2.504 205 K HA 0.336 4.656 4.320 -0.000 0.000 0.278 205 K C 1.374 177.881 176.600 -0.155 0.000 1.025 205 K CA 0.451 56.657 56.287 -0.135 0.000 1.093 205 K CB -1.484 30.951 32.500 -0.107 0.000 0.873 205 K HN 0.959 nan 8.250 nan 0.000 0.483 206 G N 0.343 109.005 108.800 -0.230 0.000 2.254 206 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.225 206 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.225 206 G C 1.397 176.170 174.900 -0.213 0.000 1.003 206 G CA 0.548 45.526 45.100 -0.202 0.000 0.622 206 G HN 1.108 nan 8.290 nan 0.000 0.507 207 V N 0.293 120.043 119.914 -0.274 0.000 2.358 207 V HA 0.272 4.392 4.120 -0.000 0.000 0.246 207 V C 1.308 177.192 176.094 -0.351 0.000 1.047 207 V CA 1.988 64.042 62.300 -0.410 0.000 1.035 207 V CB -0.171 31.181 31.823 -0.784 0.000 0.658 207 V HN 0.493 nan 8.190 nan 0.000 0.452 208 L N -0.571 120.486 121.223 -0.276 0.000 2.346 208 L HA 0.692 5.032 4.340 -0.000 0.000 0.274 208 L C -0.557 176.262 176.870 -0.085 0.000 1.007 208 L CA 0.204 54.950 54.840 -0.157 0.000 0.818 208 L CB 2.058 44.023 42.059 -0.157 0.000 1.284 208 L HN 0.037 nan 8.230 nan 0.000 0.424 209 S N 2.685 118.364 115.700 -0.035 0.000 2.566 209 S HA 0.634 5.104 4.470 -0.000 0.000 0.273 209 S C -1.384 173.254 174.600 0.063 0.000 1.157 209 S CA -0.572 57.609 58.200 -0.032 0.000 0.938 209 S CB 1.902 65.010 63.200 -0.154 0.000 1.087 209 S HN 0.365 nan 8.310 nan 0.000 0.474 210 V N 3.597 123.598 119.914 0.144 0.000 2.347 210 V HA 0.473 4.593 4.120 -0.000 0.000 0.280 210 V C -0.160 175.991 176.094 0.094 0.000 1.021 210 V CA -0.731 61.639 62.300 0.118 0.000 0.847 210 V CB 1.281 33.190 31.823 0.143 0.000 0.990 210 V HN 0.741 nan 8.190 nan 0.000 0.444 211 V N 4.287 124.240 119.914 0.066 0.000 2.347 211 V HA 0.676 4.796 4.120 -0.000 0.000 0.280 211 V C -0.360 175.777 176.094 0.073 0.000 1.021 211 V CA -0.534 61.800 62.300 0.056 0.000 0.847 211 V CB 1.029 32.867 31.823 0.025 0.000 0.990 211 V HN 0.630 nan 8.190 nan 0.000 0.444 212 I N 5.151 125.778 120.570 0.093 0.000 2.412 212 I HA 0.963 5.133 4.170 -0.000 0.000 0.296 212 I C 0.921 177.105 176.117 0.112 0.000 0.987 212 I CA 0.267 61.644 61.300 0.127 0.000 1.180 212 I CB 1.499 39.599 38.000 0.166 0.000 1.340 212 I HN 1.065 nan 8.210 nan 0.000 0.455 213 G N 4.309 113.137 108.800 0.046 0.000 2.384 213 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.150 213 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.150 213 G C -1.450 173.318 174.900 -0.220 0.000 1.269 213 G CA -0.748 44.285 45.100 -0.111 0.000 1.094 213 G HN 0.467 nan 8.290 nan 0.000 0.467 214 D N 2.475 122.776 120.400 -0.165 0.000 2.401 214 D HA 0.303 4.943 4.640 -0.000 0.000 0.254 214 D C -0.712 175.535 176.300 -0.089 0.000 1.192 214 D CA -1.027 52.887 54.000 -0.145 0.000 0.885 214 D CB 1.890 42.632 40.800 -0.097 0.000 1.147 214 D HN 0.026 nan 8.370 nan 0.000 0.478 215 P HA -0.117 nan 4.420 nan 0.000 0.217 215 P C 1.051 178.331 177.300 -0.033 0.000 1.151 215 P CA 1.296 64.376 63.100 -0.033 0.000 0.828 215 P CB 0.306 31.998 31.700 -0.013 0.000 0.788 216 K N 0.421 120.796 120.400 -0.041 0.000 2.062 216 K HA 0.161 4.481 4.320 -0.000 0.000 0.205 216 K C 2.341 178.917 176.600 -0.039 0.000 1.051 216 K CA 1.538 57.801 56.287 -0.040 0.000 0.941 216 K CB -1.553 30.925 32.500 -0.037 0.000 0.719 216 K HN 0.193 nan 8.250 nan 0.000 0.440 217 A N 0.572 123.367 122.820 -0.040 0.000 1.970 217 A HA 0.167 4.487 4.320 -0.000 0.000 0.216 217 A C 2.373 179.939 177.584 -0.031 0.000 1.170 217 A CA 1.256 53.272 52.037 -0.035 0.000 0.645 217 A CB -0.207 18.772 19.000 -0.035 0.000 0.816 217 A HN 0.449 nan 8.150 nan 0.000 0.447 218 I N -0.457 120.095 120.570 -0.030 0.000 2.353 218 I HA -0.117 4.053 4.170 -0.000 0.000 0.248 218 I C 2.687 178.790 176.117 -0.023 0.000 1.119 218 I CA 0.901 62.188 61.300 -0.021 0.000 1.417 218 I CB -0.598 37.395 38.000 -0.012 0.000 1.078 218 I HN 0.383 nan 8.210 nan 0.000 0.421 219 G N 0.826 109.609 108.800 -0.029 0.000 2.446 219 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 219 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 219 G C 1.644 176.515 174.900 -0.048 0.000 1.168 219 G CA 1.596 46.670 45.100 -0.043 0.000 0.771 219 G HN 0.303 nan 8.290 nan 0.000 0.551 220 T N 0.621 115.149 114.554 -0.044 0.000 2.746 220 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 220 T C 2.146 176.826 174.700 -0.035 0.000 1.039 220 T CA 1.588 63.663 62.100 -0.041 0.000 1.142 220 T CB -0.129 68.718 68.868 -0.036 0.000 0.866 220 T HN 0.444 nan 8.240 nan 0.000 0.444 221 E N 1.319 121.501 120.200 -0.030 0.000 2.031 221 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 221 E C 1.995 178.578 176.600 -0.028 0.000 0.994 221 E CA 1.180 57.564 56.400 -0.026 0.000 0.800 221 E CB -0.591 29.095 29.700 -0.023 0.000 0.752 221 E HN 0.525 nan 8.360 nan 0.000 0.447 222 I N 0.620 121.173 120.570 -0.029 0.000 2.163 222 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 222 I C 2.446 178.542 176.117 -0.035 0.000 1.085 222 I CA 1.895 63.178 61.300 -0.029 0.000 1.347 222 I CB -0.621 37.365 38.000 -0.023 0.000 1.044 222 I HN 0.333 nan 8.210 nan 0.000 0.408 223 T N -2.270 112.258 114.554 -0.042 0.000 2.951 223 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 223 T C 1.844 176.521 174.700 -0.039 0.000 1.073 223 T CA 1.254 63.325 62.100 -0.047 0.000 1.134 223 T CB -0.429 68.401 68.868 -0.063 0.000 0.884 223 T HN 0.463 nan 8.240 nan 0.000 0.479 224 S N 1.049 116.728 115.700 -0.035 0.000 2.475 224 S HA 0.098 4.568 4.470 -0.000 0.000 0.224 224 S C 0.998 175.584 174.600 -0.024 0.000 1.042 224 S CA -0.411 57.771 58.200 -0.029 0.000 0.935 224 S CB -0.714 62.470 63.200 -0.027 0.000 0.801 224 S HN 0.510 nan 8.310 nan 0.000 0.509 225 N N 3.821 122.506 118.700 -0.025 0.000 2.447 225 N HA 0.090 4.830 4.740 -0.000 0.000 0.263 225 N C -1.741 173.755 175.510 -0.022 0.000 1.226 225 N CA -0.957 52.080 53.050 -0.022 0.000 0.906 225 N CB 1.341 39.814 38.487 -0.023 0.000 1.060 225 N HN 0.159 nan 8.380 nan 0.000 0.468 226 P HA 0.009 nan 4.420 nan 0.000 0.231 226 P C 1.527 178.819 177.300 -0.013 0.000 1.168 226 P CA 0.605 63.697 63.100 -0.013 0.000 0.779 226 P CB 0.364 32.061 31.700 -0.005 0.000 0.844 227 I N -0.438 120.123 120.570 -0.016 0.000 2.226 227 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 227 I C 0.944 177.030 176.117 -0.051 0.000 1.100 227 I CA 0.793 62.080 61.300 -0.021 0.000 1.374 227 I CB -0.595 37.394 38.000 -0.017 0.000 1.057 227 I HN -0.257 nan 8.210 nan 0.000 0.413 228 V N 2.373 122.256 119.914 -0.053 0.000 2.446 228 V HA -0.016 4.104 4.120 -0.000 0.000 0.276 228 V C 1.192 177.246 176.094 -0.066 0.000 1.030 228 V CA 0.610 62.869 62.300 -0.068 0.000 1.033 228 V CB 0.602 32.393 31.823 -0.053 0.000 0.993 228 V HN 0.300 nan 8.190 nan 0.000 0.477 229 R N 2.547 122.993 120.500 -0.089 0.000 2.307 229 R HA 0.192 4.532 4.340 -0.000 0.000 0.200 229 R C 0.467 176.720 176.300 -0.078 0.000 0.893 229 R CA -0.047 56.008 56.100 -0.076 0.000 1.042 229 R CB 0.475 30.725 30.300 -0.083 0.000 1.059 229 R HN 0.562 nan 8.270 nan 0.000 0.530 230 K N 0.960 121.306 120.400 -0.089 0.000 2.426 230 K HA 0.336 4.656 4.320 -0.000 0.000 0.254 230 K C -1.842 174.717 176.600 -0.069 0.000 0.936 230 K CA -0.710 55.517 56.287 -0.100 0.000 0.801 230 K CB 1.526 33.945 32.500 -0.135 0.000 1.139 230 K HN -0.137 nan 8.250 nan 0.000 0.424 231 L N 2.672 123.858 121.223 -0.062 0.000 2.362 231 L HA 0.614 4.954 4.340 -0.000 0.000 0.275 231 L C -1.309 175.564 176.870 0.005 0.000 0.998 231 L CA 0.054 54.884 54.840 -0.016 0.000 0.820 231 L CB 2.206 44.259 42.059 -0.011 0.000 1.270 231 L HN 0.675 nan 8.230 nan 0.000 0.415 232 S N 4.658 120.394 115.700 0.059 0.000 2.596 232 S HA 0.643 5.113 4.470 -0.000 0.000 0.318 232 S C -1.333 173.375 174.600 0.180 0.000 1.097 232 S CA -0.377 57.879 58.200 0.094 0.000 1.080 232 S CB 0.276 63.538 63.200 0.103 0.000 0.991 232 S HN 0.451 nan 8.310 nan 0.000 0.471 233 F N 3.873 123.834 119.950 0.019 0.000 2.507 233 F HA 0.658 5.185 4.527 -0.000 0.000 0.325 233 F C -0.525 175.300 175.800 0.041 0.000 1.116 233 F CA -0.352 57.663 58.000 0.025 0.000 0.930 233 F CB 1.975 40.985 39.000 0.017 0.000 1.146 233 F HN 0.370 nan 8.300 nan 0.000 0.447 234 T N 5.096 119.213 114.554 -0.728 0.000 2.934 234 T HA 0.733 5.083 4.350 -0.000 0.000 0.328 234 T C -0.028 174.106 174.700 -0.944 0.000 1.068 234 T CA -0.318 61.365 62.100 -0.693 0.000 1.018 234 T CB 0.803 69.515 68.868 -0.260 0.000 1.009 234 T HN 1.060 nan 8.240 nan 0.000 0.471 235 G N 1.912 110.043 108.800 -1.115 0.000 2.512 235 G HA2 0.528 4.488 3.960 -0.000 0.000 0.186 235 G HA3 0.528 4.488 3.960 -0.000 0.000 0.186 235 G C -0.827 173.962 174.900 -0.186 0.000 1.189 235 G CA -0.574 44.188 45.100 -0.564 0.000 0.994 235 G HN 0.723 nan 8.290 nan 0.000 0.506 236 S N -0.153 115.625 115.700 0.130 0.000 2.584 236 S HA 0.431 4.901 4.470 -0.000 0.000 0.273 236 S C 1.214 175.988 174.600 0.290 0.000 1.311 236 S CA 0.659 58.960 58.200 0.169 0.000 1.034 236 S CB 1.433 64.711 63.200 0.131 0.000 0.939 236 S HN 0.658 nan 8.310 nan 0.000 0.513 237 T N 2.059 116.765 114.554 0.254 0.000 2.849 237 T HA -0.125 4.225 4.350 -0.000 0.000 0.270 237 T C 1.962 176.782 174.700 0.201 0.000 1.066 237 T CA 1.579 63.844 62.100 0.275 0.000 1.130 237 T CB -0.575 68.547 68.868 0.423 0.000 0.864 237 T HN 0.832 nan 8.240 nan 0.000 0.481 238 A N 0.693 123.618 122.820 0.175 0.000 1.970 238 A HA 0.098 4.418 4.320 -0.000 0.000 0.216 238 A C 2.460 180.084 177.584 0.067 0.000 1.170 238 A CA 0.747 52.849 52.037 0.108 0.000 0.645 238 A CB -0.463 18.595 19.000 0.096 0.000 0.816 238 A HN 0.388 nan 8.150 nan 0.000 0.447 239 V N -0.179 119.794 119.914 0.098 0.000 2.871 239 V HA -0.049 4.071 4.120 -0.000 0.000 0.256 239 V C 2.673 178.633 176.094 -0.223 0.000 1.082 239 V CA 1.337 63.614 62.300 -0.038 0.000 1.105 239 V CB -1.126 30.716 31.823 0.032 0.000 0.713 239 V HN 0.560 nan 8.190 nan 0.000 0.473 240 G N 0.559 109.395 108.800 0.060 0.000 2.418 240 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 240 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 240 G C 1.752 176.637 174.900 -0.025 0.000 1.158 240 G CA 0.560 45.701 45.100 0.069 0.000 0.771 240 G HN 0.437 nan 8.290 nan 0.000 0.545 241 R N -0.288 120.213 120.500 0.002 0.000 2.148 241 R HA 0.130 4.470 4.340 -0.000 0.000 0.227 241 R C 2.481 178.753 176.300 -0.047 0.000 1.103 241 R CA 0.614 56.705 56.100 -0.015 0.000 0.983 241 R CB -0.266 30.035 30.300 0.001 0.000 0.874 241 R HN 0.350 nan 8.270 nan 0.000 0.451 242 L N -0.087 121.091 121.223 -0.076 0.000 2.102 242 L HA -0.053 4.287 4.340 -0.000 0.000 0.202 242 L C 2.133 178.932 176.870 -0.119 0.000 1.076 242 L CA 0.822 55.610 54.840 -0.088 0.000 0.761 242 L CB -0.313 41.694 42.059 -0.088 0.000 0.921 242 L HN 0.126 nan 8.230 nan 0.000 0.444 243 L N -0.650 120.457 121.223 -0.193 0.000 2.201 243 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 243 L C 2.602 179.394 176.870 -0.130 0.000 1.105 243 L CA 1.051 55.766 54.840 -0.210 0.000 0.775 243 L CB -0.315 41.512 42.059 -0.387 0.000 0.913 243 L HN 0.350 nan 8.230 nan 0.000 0.440 244 M N -0.130 119.410 119.600 -0.100 0.000 2.077 244 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 244 M C 2.450 178.720 176.300 -0.050 0.000 1.070 244 M CA 1.987 57.252 55.300 -0.057 0.000 1.125 244 M CB -0.096 32.483 32.600 -0.035 0.000 1.339 244 M HN 0.220 nan 8.290 nan 0.000 0.409 245 A N 0.252 123.041 122.820 -0.051 0.000 1.873 245 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 245 A C 1.915 179.473 177.584 -0.044 0.000 1.193 245 A CA 2.178 54.189 52.037 -0.042 0.000 0.629 245 A CB -1.129 17.846 19.000 -0.040 0.000 0.826 245 A HN 0.739 nan 8.150 nan 0.000 0.447 246 Q N -0.154 119.614 119.800 -0.055 0.000 2.368 246 Q HA -0.076 4.264 4.340 -0.000 0.000 0.210 246 Q C 1.740 177.711 176.000 -0.048 0.000 0.982 246 Q CA 1.371 57.142 55.803 -0.053 0.000 0.884 246 Q CB -0.120 28.579 28.738 -0.065 0.000 0.933 246 Q HN 0.637 nan 8.270 nan 0.000 0.460 247 S N -0.340 115.331 115.700 -0.049 0.000 2.535 247 S HA 0.181 4.651 4.470 -0.000 0.000 0.214 247 S C 1.680 176.260 174.600 -0.033 0.000 0.980 247 S CA 0.285 58.459 58.200 -0.042 0.000 0.907 247 S CB 0.429 63.602 63.200 -0.045 0.000 0.790 247 S HN 0.425 nan 8.310 nan 0.000 0.510 248 A N 2.927 125.729 122.820 -0.031 0.000 1.898 248 A HA 0.064 4.384 4.320 -0.000 0.000 0.216 248 A C -0.243 177.328 177.584 -0.021 0.000 1.181 248 A CA 1.059 53.081 52.037 -0.025 0.000 0.620 248 A CB -1.767 17.219 19.000 -0.024 0.000 0.819 248 A HN 0.320 nan 8.150 nan 0.000 0.442 249 P HA -0.159 nan 4.420 nan 0.000 0.218 249 P C 1.186 178.477 177.300 -0.015 0.000 1.147 249 P CA 2.179 65.268 63.100 -0.017 0.000 0.827 249 P CB -0.149 31.539 31.700 -0.019 0.000 0.778 250 T N -6.949 107.595 114.554 -0.017 0.000 3.043 250 T HA 0.210 4.560 4.350 -0.000 0.000 0.272 250 T C 0.404 175.095 174.700 -0.015 0.000 0.990 250 T CA -0.281 61.810 62.100 -0.014 0.000 0.897 250 T CB -0.553 68.305 68.868 -0.017 0.000 1.111 250 T HN -0.176 nan 8.240 nan 0.000 0.529 251 V N 1.818 121.722 119.914 -0.017 0.000 6.016 251 V HA -0.215 3.905 4.120 -0.000 0.000 0.265 251 V C 0.205 176.287 176.094 -0.020 0.000 0.621 251 V CA 0.690 62.980 62.300 -0.017 0.000 0.592 251 V CB -2.000 29.816 31.823 -0.011 0.000 0.298 251 V HN 0.652 nan 8.190 nan 0.000 0.615 252 K N 1.073 121.456 120.400 -0.027 0.000 2.237 252 K HA 0.427 4.747 4.320 -0.000 0.000 0.270 252 K C 0.291 176.868 176.600 -0.039 0.000 1.015 252 K CA -0.810 55.456 56.287 -0.035 0.000 0.949 252 K CB 0.899 33.375 32.500 -0.040 0.000 0.976 252 K HN 0.358 nan 8.250 nan 0.000 0.472 253 K N 2.224 122.594 120.400 -0.050 0.000 2.401 253 K HA 0.106 4.426 4.320 -0.000 0.000 0.278 253 K C -1.098 175.456 176.600 -0.077 0.000 1.018 253 K CA 0.002 56.251 56.287 -0.064 0.000 0.981 253 K CB 0.287 32.738 32.500 -0.082 0.000 0.933 253 K HN 0.252 nan 8.250 nan 0.000 0.477 254 L N 3.259 124.442 121.223 -0.066 0.000 2.385 254 L HA 0.421 4.761 4.340 -0.000 0.000 0.273 254 L C -0.781 176.060 176.870 -0.048 0.000 0.990 254 L CA -0.100 54.712 54.840 -0.047 0.000 0.821 254 L CB 2.306 44.354 42.059 -0.018 0.000 1.279 254 L HN 0.682 nan 8.230 nan 0.000 0.412 255 T N 4.863 119.395 114.554 -0.036 0.000 2.791 255 T HA 0.658 5.008 4.350 -0.000 0.000 0.288 255 T C -0.560 174.176 174.700 0.061 0.000 0.999 255 T CA -0.256 61.840 62.100 -0.007 0.000 0.952 255 T CB 0.487 69.333 68.868 -0.037 0.000 0.938 255 T HN 0.273 nan 8.240 nan 0.000 0.444 256 L N 4.126 125.390 121.223 0.069 0.000 2.377 256 L HA 0.425 4.765 4.340 -0.000 0.000 0.270 256 L C 0.061 176.971 176.870 0.066 0.000 0.991 256 L CA -0.791 54.118 54.840 0.115 0.000 0.851 256 L CB 1.327 43.472 42.059 0.145 0.000 1.218 256 L HN 0.513 nan 8.230 nan 0.000 0.420 257 E N 5.457 125.678 120.200 0.035 0.000 2.044 257 E HA 0.388 4.738 4.350 -0.000 0.000 0.282 257 E C -0.231 176.349 176.600 -0.032 0.000 1.031 257 E CA -0.189 56.231 56.400 0.033 0.000 0.824 257 E CB 2.128 31.906 29.700 0.130 0.000 1.076 257 E HN 0.549 nan 8.360 nan 0.000 0.395 258 L N 0.870 122.108 121.223 0.025 0.000 2.695 258 L HA 0.567 4.907 4.340 -0.000 0.000 0.211 258 L C 1.004 177.926 176.870 0.087 0.000 1.839 258 L CA -0.814 54.065 54.840 0.065 0.000 2.948 258 L CB 0.101 42.251 42.059 0.152 0.000 2.799 258 L HN 0.446 nan 8.230 nan 0.000 0.731 259 G N -1.220 107.677 108.800 0.162 0.000 2.432 259 G HA2 0.588 4.548 3.960 -0.000 0.000 0.331 259 G HA3 0.588 4.548 3.960 -0.000 0.000 0.331 259 G C -0.871 174.054 174.900 0.041 0.000 1.170 259 G CA -0.036 45.111 45.100 0.079 0.000 0.943 259 G HN 0.588 nan 8.290 nan 0.000 0.483 260 G N -0.833 107.894 108.800 -0.123 0.000 3.209 260 G HA2 0.505 4.465 3.960 -0.000 0.000 0.236 260 G HA3 0.505 4.465 3.960 -0.000 0.000 0.236 260 G C -0.620 174.152 174.900 -0.214 0.000 1.329 260 G CA -0.563 44.499 45.100 -0.062 0.000 1.015 260 G HN 0.731 nan 8.290 nan 0.000 0.571 261 N N -1.017 117.694 118.700 0.019 0.000 2.820 261 N HA 0.247 4.987 4.740 -0.000 0.000 0.209 261 N C -0.239 175.333 175.510 0.104 0.000 1.406 261 N CA -0.081 52.987 53.050 0.030 0.000 0.916 261 N CB 0.376 38.928 38.487 0.109 0.000 1.532 261 N HN 0.723 nan 8.380 nan 0.000 0.559 262 A N 2.093 124.927 122.820 0.024 0.000 2.515 262 A HA 0.353 4.673 4.320 -0.000 0.000 0.263 262 A C -2.163 175.384 177.584 -0.062 0.000 1.096 262 A CA -0.409 51.598 52.037 -0.051 0.000 0.769 262 A CB -0.253 18.741 19.000 -0.010 0.000 1.040 262 A HN 0.303 nan 8.150 nan 0.000 0.505 263 P HA 0.290 nan 4.420 nan 0.000 0.286 263 P C -0.970 176.351 177.300 0.035 0.000 1.269 263 P CA -0.049 63.044 63.100 -0.011 0.000 0.787 263 P CB 0.609 32.211 31.700 -0.165 0.000 0.920 264 F N 4.504 124.444 119.950 -0.017 0.000 2.361 264 F HA 0.485 5.012 4.527 -0.000 0.000 0.364 264 F C -0.371 175.520 175.800 0.153 0.000 1.117 264 F CA -0.805 57.231 58.000 0.060 0.000 1.071 264 F CB 0.594 39.479 39.000 -0.192 0.000 1.188 264 F HN 0.125 nan 8.300 nan 0.000 0.464 265 I N 6.943 127.520 120.570 0.013 0.000 2.362 265 I HA 0.346 4.516 4.170 -0.000 0.000 0.289 265 I C -1.041 175.142 176.117 0.110 0.000 0.994 265 I CA -0.811 60.519 61.300 0.050 0.000 1.158 265 I CB 1.634 39.575 38.000 -0.098 0.000 1.315 265 I HN 0.197 nan 8.210 nan 0.000 0.451 266 V N 6.966 126.970 119.914 0.150 0.000 2.326 266 V HA 0.379 4.499 4.120 -0.000 0.000 0.281 266 V C -0.128 176.081 176.094 0.191 0.000 1.015 266 V CA -0.537 61.840 62.300 0.127 0.000 0.823 266 V CB 0.651 32.354 31.823 -0.199 0.000 1.009 266 V HN 0.390 nan 8.190 nan 0.000 0.436 267 F N 3.170 123.279 119.950 0.266 0.000 2.378 267 F HA 0.264 4.791 4.527 -0.000 0.000 0.319 267 F C 1.823 177.678 175.800 0.091 0.000 1.155 267 F CA -0.273 57.892 58.000 0.274 0.000 1.157 267 F CB 0.908 40.028 39.000 0.200 0.000 1.252 267 F HN 0.679 nan 8.300 nan 0.000 0.550 268 D N -0.042 120.424 120.400 0.109 0.000 2.310 268 D HA -0.165 4.475 4.640 -0.000 0.000 0.212 268 D C 0.661 176.978 176.300 0.029 0.000 0.965 268 D CA 0.927 54.881 54.000 -0.077 0.000 0.879 268 D CB -0.557 39.964 40.800 -0.465 0.000 0.921 268 D HN 0.610 nan 8.370 nan 0.000 0.510 269 D N 0.397 120.855 120.400 0.097 0.000 2.427 269 D HA 0.242 4.882 4.640 -0.000 0.000 0.224 269 D C 0.210 176.586 176.300 0.127 0.000 1.157 269 D CA -0.556 53.495 54.000 0.085 0.000 0.828 269 D CB -0.113 40.717 40.800 0.050 0.000 0.974 269 D HN 0.177 nan 8.370 nan 0.000 0.498 270 A N 0.349 123.272 122.820 0.172 0.000 2.302 270 A HA 0.309 4.629 4.320 -0.000 0.000 0.285 270 A C -0.169 177.522 177.584 0.177 0.000 1.105 270 A CA -0.615 51.550 52.037 0.212 0.000 0.816 270 A CB 0.637 19.797 19.000 0.267 0.000 1.067 270 A HN 0.068 nan 8.150 nan 0.000 0.489 271 D N 1.938 122.461 120.400 0.205 0.000 2.455 271 D HA 0.230 4.870 4.640 -0.000 0.000 0.234 271 D C 0.910 177.312 176.300 0.171 0.000 1.224 271 D CA -0.331 53.772 54.000 0.172 0.000 0.999 271 D CB -0.115 40.789 40.800 0.173 0.000 1.072 271 D HN 0.279 nan 8.370 nan 0.000 0.514 272 L N 2.923 124.237 121.223 0.152 0.000 2.103 272 L HA -0.223 4.117 4.340 -0.000 0.000 0.215 272 L C 1.563 178.525 176.870 0.153 0.000 1.080 272 L CA 1.780 56.729 54.840 0.182 0.000 0.764 272 L CB -0.728 41.435 42.059 0.173 0.000 0.890 272 L HN 0.442 nan 8.230 nan 0.000 0.435 273 D N -1.214 119.249 120.400 0.105 0.000 2.183 273 D HA -0.066 4.574 4.640 -0.000 0.000 0.203 273 D C 2.188 178.538 176.300 0.083 0.000 0.969 273 D CA 1.107 55.148 54.000 0.068 0.000 0.842 273 D CB -0.104 40.727 40.800 0.053 0.000 0.957 273 D HN 0.356 nan 8.370 nan 0.000 0.484 274 A N 1.031 123.930 122.820 0.132 0.000 1.897 274 A HA 0.131 4.451 4.320 -0.000 0.000 0.215 274 A C 2.279 179.932 177.584 0.114 0.000 1.181 274 A CA 1.462 53.620 52.037 0.202 0.000 0.620 274 A CB -0.912 18.280 19.000 0.320 0.000 0.821 274 A HN 0.206 nan 8.150 nan 0.000 0.443 275 A N -0.360 122.392 122.820 -0.113 0.000 1.903 275 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 275 A C 2.247 179.835 177.584 0.008 0.000 1.191 275 A CA 2.117 53.850 52.037 -0.506 0.000 0.638 275 A CB -1.055 17.853 19.000 -0.154 0.000 0.823 275 A HN 0.416 nan 8.150 nan 0.000 0.451 276 V N -0.189 119.781 119.914 0.094 0.000 2.358 276 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 276 V C 3.131 179.209 176.094 -0.027 0.000 1.047 276 V CA 2.643 64.921 62.300 -0.036 0.000 1.035 276 V CB -1.269 30.458 31.823 -0.160 0.000 0.658 276 V HN 0.812 nan 8.190 nan 0.000 0.452 277 E N 0.331 120.549 120.200 0.030 0.000 2.085 277 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 277 E C 2.286 178.950 176.600 0.108 0.000 0.994 277 E CA 1.691 58.127 56.400 0.060 0.000 0.801 277 E CB -1.349 28.404 29.700 0.087 0.000 0.743 277 E HN 0.672 nan 8.360 nan 0.000 0.453 278 G N -0.006 108.914 108.800 0.200 0.000 2.421 278 G HA2 0.115 4.075 3.960 -0.000 0.000 0.217 278 G HA3 0.115 4.075 3.960 -0.000 0.000 0.217 278 G C 1.981 177.005 174.900 0.207 0.000 1.143 278 G CA 1.509 46.815 45.100 0.342 0.000 0.784 278 G HN 0.866 nan 8.290 nan 0.000 0.541 279 A N 0.990 123.780 122.820 -0.051 0.000 1.930 279 A HA 0.062 4.382 4.320 -0.000 0.000 0.217 279 A C 2.321 179.860 177.584 -0.076 0.000 1.175 279 A CA 1.095 52.895 52.037 -0.395 0.000 0.627 279 A CB -0.242 18.562 19.000 -0.327 0.000 0.815 279 A HN 0.268 nan 8.150 nan 0.000 0.443 280 I N 0.016 120.593 120.570 0.011 0.000 2.113 280 I HA -0.247 3.923 4.170 -0.000 0.000 0.238 280 I C 2.961 179.153 176.117 0.125 0.000 1.070 280 I CA 1.680 63.057 61.300 0.129 0.000 1.332 280 I CB -1.591 36.429 38.000 0.033 0.000 1.044 280 I HN 0.363 nan 8.210 nan 0.000 0.402 281 A N 0.618 123.475 122.820 0.062 0.000 1.969 281 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 281 A C 2.470 180.047 177.584 -0.011 0.000 1.169 281 A CA 2.087 54.149 52.037 0.042 0.000 0.635 281 A CB -0.670 18.358 19.000 0.047 0.000 0.810 281 A HN 0.571 nan 8.150 nan 0.000 0.445 282 S N -1.178 114.474 115.700 -0.079 0.000 2.470 282 S HA 0.005 4.475 4.470 -0.000 0.000 0.225 282 S C 1.664 176.160 174.600 -0.173 0.000 1.006 282 S CA 1.335 59.404 58.200 -0.219 0.000 0.934 282 S CB 0.043 62.935 63.200 -0.513 0.000 0.778 282 S HN 0.472 nan 8.310 nan 0.000 0.517 283 K N -0.266 120.039 120.400 -0.160 0.000 2.367 283 K HA 0.338 4.658 4.320 -0.000 0.000 0.198 283 K C 1.002 177.369 176.600 -0.388 0.000 1.132 283 K CA 0.465 56.573 56.287 -0.298 0.000 0.941 283 K CB -0.243 32.070 32.500 -0.311 0.000 1.052 283 K HN 0.373 nan 8.250 nan 0.000 0.507 284 Y N 1.061 121.355 120.300 -0.011 0.000 2.481 284 Y HA 0.268 4.818 4.550 -0.000 0.000 0.258 284 Y C 0.213 176.107 175.900 -0.008 0.000 1.103 284 Y CA -0.203 57.892 58.100 -0.008 0.000 1.287 284 Y CB 0.138 38.588 38.460 -0.017 0.000 1.108 284 Y HN -0.050 nan 8.280 nan 0.000 0.529 285 R N 1.161 121.721 120.500 0.099 0.000 2.543 285 R HA 0.079 4.419 4.340 -0.000 0.000 0.277 285 R C 0.307 176.624 176.300 0.029 0.000 1.074 285 R CA 0.139 56.277 56.100 0.064 0.000 1.076 285 R CB 0.069 30.400 30.300 0.053 0.000 0.993 285 R HN 0.139 nan 8.270 nan 0.000 0.459 286 N N 1.734 120.440 118.700 0.010 0.000 2.725 286 N HA -0.266 4.474 4.740 -0.000 0.000 0.249 286 N C -0.714 174.805 175.510 0.016 0.000 1.103 286 N CA 1.250 54.282 53.050 -0.031 0.000 0.707 286 N CB -1.180 37.221 38.487 -0.143 0.000 1.043 286 N HN 0.960 nan 8.380 nan 0.000 0.553 287 N N -0.986 117.746 118.700 0.053 0.000 2.681 287 N HA -0.216 4.524 4.740 -0.000 0.000 0.250 287 N C 0.826 176.373 175.510 0.061 0.000 1.133 287 N CA 2.548 55.651 53.050 0.089 0.000 0.732 287 N CB -1.416 37.112 38.487 0.070 0.000 1.107 287 N HN 1.314 nan 8.380 nan 0.000 0.559 288 G N -1.412 107.383 108.800 -0.009 0.000 2.141 288 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.231 288 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.231 288 G C 0.073 174.877 174.900 -0.160 0.000 0.984 288 G CA 0.410 45.444 45.100 -0.111 0.000 0.660 288 G HN 0.561 nan 8.290 nan 0.000 0.525 289 Q N 1.016 120.780 119.800 -0.059 0.000 2.341 289 Q HA 0.346 4.686 4.340 -0.000 0.000 0.325 289 Q C 0.525 176.449 176.000 -0.127 0.000 0.920 289 Q CA 0.551 56.376 55.803 0.037 0.000 1.065 289 Q CB 0.666 29.660 28.738 0.427 0.000 1.218 289 Q HN 0.610 nan 8.270 nan 0.000 0.434 290 T N -3.701 110.684 114.554 -0.282 0.000 2.887 290 T HA 0.200 4.550 4.350 -0.000 0.000 0.288 290 T C 1.400 175.940 174.700 -0.267 0.000 1.021 290 T CA -0.882 61.171 62.100 -0.079 0.000 1.000 290 T CB 1.369 70.360 68.868 0.205 0.000 1.034 290 T HN 0.429 nan 8.240 nan 0.000 0.467 291 C N 2.049 121.340 119.300 -0.015 0.000 2.411 291 C HA -0.018 4.442 4.460 -0.000 0.000 0.279 291 C C 2.554 177.552 174.990 0.014 0.000 1.288 291 C CA 0.654 59.688 59.018 0.027 0.000 1.764 291 C CB -2.122 25.729 27.740 0.186 0.000 1.974 291 C HN 0.883 nan 8.230 nan 0.000 0.498 292 V N -0.970 119.001 119.914 0.095 0.000 3.217 292 V HA 0.129 4.249 4.120 -0.000 0.000 0.264 292 V C 1.449 177.618 176.094 0.125 0.000 1.135 292 V CA -0.077 62.303 62.300 0.132 0.000 1.142 292 V CB -2.147 29.819 31.823 0.238 0.000 0.754 292 V HN 0.665 nan 8.190 nan 0.000 0.484 293 C N 2.247 121.540 119.300 -0.011 0.000 2.550 293 C HA 0.162 4.622 4.460 -0.000 0.000 0.406 293 C C 1.406 176.371 174.990 -0.041 0.000 1.366 293 C CA 0.555 59.532 59.018 -0.069 0.000 1.712 293 C CB -0.670 26.925 27.740 -0.242 0.000 2.613 293 C HN 0.642 nan 8.230 nan 0.000 0.608 294 T N 3.832 118.358 114.554 -0.047 0.000 2.888 294 T HA 0.013 4.363 4.350 -0.000 0.000 0.301 294 T C 0.960 175.523 174.700 -0.228 0.000 1.001 294 T CA 0.546 62.573 62.100 -0.122 0.000 1.147 294 T CB 0.299 68.956 68.868 -0.353 0.000 0.931 294 T HN 0.805 nan 8.240 nan 0.000 0.541 295 N N 2.205 120.794 118.700 -0.186 0.000 2.397 295 N HA 0.132 4.872 4.740 -0.000 0.000 0.190 295 N C -0.101 175.354 175.510 -0.092 0.000 1.099 295 N CA 0.179 53.146 53.050 -0.140 0.000 0.876 295 N CB 0.626 39.053 38.487 -0.100 0.000 1.143 295 N HN 0.447 nan 8.380 nan 0.000 0.468 296 R N -0.468 119.936 120.500 -0.159 0.000 2.621 296 R HA 0.350 4.689 4.340 -0.000 0.000 0.284 296 R C -1.552 174.570 176.300 -0.297 0.000 0.998 296 R CA -0.617 55.403 56.100 -0.133 0.000 0.895 296 R CB 1.546 31.644 30.300 -0.338 0.000 1.195 296 R HN -0.065 nan 8.270 nan 0.000 0.450 297 F N 2.385 122.339 119.950 0.006 0.000 2.426 297 F HA 0.452 4.979 4.527 -0.000 0.000 0.348 297 F C -0.437 175.333 175.800 -0.050 0.000 1.124 297 F CA -0.548 57.504 58.000 0.087 0.000 1.008 297 F CB 1.024 40.103 39.000 0.132 0.000 1.139 297 F HN 0.306 nan 8.300 nan 0.000 0.452 298 F N 3.171 123.339 119.950 0.364 0.000 2.426 298 F HA 0.654 5.181 4.527 -0.000 0.000 0.348 298 F C -0.458 175.593 175.800 0.418 0.000 1.124 298 F CA -1.063 57.147 58.000 0.350 0.000 1.008 298 F CB 1.490 40.510 39.000 0.034 0.000 1.139 298 F HN 0.008 nan 8.300 nan 0.000 0.452 299 V N 2.813 123.091 119.914 0.605 0.000 2.588 299 V HA 0.250 4.370 4.120 -0.000 0.000 0.304 299 V C -0.049 176.065 176.094 0.035 0.000 1.042 299 V CA -0.987 61.499 62.300 0.310 0.000 0.877 299 V CB 1.528 33.410 31.823 0.097 0.000 0.996 299 V HN 0.671 nan 8.190 nan 0.000 0.425 300 H N 2.754 121.559 119.070 -0.441 0.000 2.897 300 H HA 0.081 4.637 4.556 -0.000 0.000 0.347 300 H C 1.183 176.334 175.328 -0.296 0.000 1.068 300 H CA 0.880 56.416 56.048 -0.852 0.000 1.426 300 H CB 1.076 30.506 29.762 -0.554 0.000 1.410 300 H HN 0.848 nan 8.280 nan 0.000 0.597 301 E N 3.693 123.573 120.200 -0.533 0.000 2.086 301 E HA -0.282 4.068 4.350 -0.000 0.000 0.205 301 E C 2.156 178.792 176.600 0.060 0.000 1.027 301 E CA 1.412 57.698 56.400 -0.190 0.000 0.830 301 E CB 0.044 29.591 29.700 -0.256 0.000 0.751 301 E HN 0.613 nan 8.360 nan 0.000 0.456 302 R N 0.138 120.769 120.500 0.219 0.000 2.152 302 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 302 R C 2.149 178.535 176.300 0.144 0.000 1.117 302 R CA 1.452 57.657 56.100 0.175 0.000 0.981 302 R CB 0.076 30.476 30.300 0.166 0.000 0.870 302 R HN 0.224 nan 8.270 nan 0.000 0.451 303 V N -3.929 116.082 119.914 0.161 0.000 3.528 303 V HA 0.075 4.195 4.120 -0.000 0.000 0.294 303 V C 1.387 177.590 176.094 0.181 0.000 1.404 303 V CA -0.285 62.102 62.300 0.146 0.000 1.065 303 V CB -0.602 31.291 31.823 0.117 0.000 0.904 303 V HN 0.100 nan 8.190 nan 0.000 0.435 304 Y N 2.661 123.005 120.300 0.073 0.000 2.053 304 Y HA -0.240 4.310 4.550 -0.000 0.000 0.277 304 Y C 2.273 178.242 175.900 0.115 0.000 1.159 304 Y CA 2.691 60.846 58.100 0.092 0.000 1.125 304 Y CB -0.090 38.392 38.460 0.037 0.000 0.969 304 Y HN 0.308 nan 8.280 nan 0.000 0.492 305 D N -0.202 120.347 120.400 0.250 0.000 2.097 305 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 305 D C 2.262 178.592 176.300 0.051 0.000 0.989 305 D CA 1.488 55.573 54.000 0.142 0.000 0.827 305 D CB -0.795 40.084 40.800 0.132 0.000 0.966 305 D HN 0.471 nan 8.370 nan 0.000 0.456 306 A N 0.247 123.112 122.820 0.075 0.000 1.933 306 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 306 A C 2.076 179.686 177.584 0.043 0.000 1.175 306 A CA 0.986 53.055 52.037 0.054 0.000 0.628 306 A CB -0.892 18.154 19.000 0.077 0.000 0.814 306 A HN 0.254 nan 8.150 nan 0.000 0.444 307 F N 0.734 120.631 119.950 -0.088 0.000 2.163 307 F HA 0.098 4.625 4.527 -0.000 0.000 0.297 307 F C 2.479 178.154 175.800 -0.208 0.000 1.094 307 F CA 0.868 58.788 58.000 -0.134 0.000 1.290 307 F CB -0.406 38.517 39.000 -0.129 0.000 1.017 307 F HN 0.242 nan 8.300 nan 0.000 0.483 308 A N 0.249 122.930 122.820 -0.232 0.000 1.883 308 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 308 A C 2.015 179.419 177.584 -0.301 0.000 1.186 308 A CA 2.172 54.008 52.037 -0.335 0.000 0.624 308 A CB -1.059 17.783 19.000 -0.264 0.000 0.822 308 A HN 0.447 nan 8.150 nan 0.000 0.444 309 D N -0.337 119.943 120.400 -0.200 0.000 2.117 309 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 309 D C 1.937 178.113 176.300 -0.206 0.000 0.982 309 D CA 1.306 55.210 54.000 -0.161 0.000 0.828 309 D CB -0.272 40.472 40.800 -0.092 0.000 0.967 309 D HN 0.498 nan 8.370 nan 0.000 0.464 310 K N 0.109 120.361 120.400 -0.247 0.000 2.148 310 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 310 K C 2.058 178.440 176.600 -0.364 0.000 1.050 310 K CA 0.260 56.393 56.287 -0.256 0.000 0.942 310 K CB -0.057 32.321 32.500 -0.204 0.000 0.724 310 K HN 0.043 nan 8.250 nan 0.000 0.446 311 L N 1.152 122.031 121.223 -0.575 0.000 2.072 311 L HA -0.044 4.296 4.340 -0.000 0.000 0.205 311 L C 2.215 178.856 176.870 -0.382 0.000 1.079 311 L CA 1.550 56.035 54.840 -0.590 0.000 0.752 311 L CB -0.608 40.909 42.059 -0.903 0.000 0.906 311 L HN 0.081 nan 8.230 nan 0.000 0.436 312 A N -0.435 122.192 122.820 -0.322 0.000 1.902 312 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 312 A C 2.416 179.884 177.584 -0.193 0.000 1.181 312 A CA 1.766 53.667 52.037 -0.228 0.000 0.623 312 A CB -1.124 17.768 19.000 -0.181 0.000 0.818 312 A HN 0.544 nan 8.150 nan 0.000 0.443 313 A N -0.446 122.265 122.820 -0.182 0.000 2.015 313 A HA 0.263 4.583 4.320 -0.000 0.000 0.219 313 A C 2.395 179.886 177.584 -0.155 0.000 1.163 313 A CA 1.721 53.671 52.037 -0.146 0.000 0.646 313 A CB -0.742 18.185 19.000 -0.122 0.000 0.806 313 A HN 0.974 nan 8.150 nan 0.000 0.448 314 A N -0.614 122.092 122.820 -0.191 0.000 1.929 314 A HA 0.094 4.414 4.320 -0.000 0.000 0.216 314 A C 2.175 179.632 177.584 -0.213 0.000 1.176 314 A CA 1.533 53.459 52.037 -0.185 0.000 0.628 314 A CB -0.665 18.214 19.000 -0.203 0.000 0.816 314 A HN 0.309 nan 8.150 nan 0.000 0.444 315 V N 0.977 120.732 119.914 -0.265 0.000 2.307 315 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 315 V C 2.943 178.888 176.094 -0.249 0.000 1.045 315 V CA 2.320 64.413 62.300 -0.345 0.000 1.024 315 V CB -0.857 30.739 31.823 -0.378 0.000 0.651 315 V HN 0.790 nan 8.190 nan 0.000 0.449 316 S N 0.784 116.375 115.700 -0.182 0.000 2.469 316 S HA -0.183 4.287 4.470 -0.000 0.000 0.238 316 S C 1.989 176.522 174.600 -0.111 0.000 0.998 316 S CA 1.549 59.670 58.200 -0.131 0.000 0.957 316 S CB -0.608 62.529 63.200 -0.105 0.000 0.764 316 S HN 0.650 nan 8.310 nan 0.000 0.514 317 K N 1.330 121.659 120.400 -0.119 0.000 2.365 317 K HA 0.382 4.702 4.320 -0.000 0.000 0.199 317 K C 0.894 177.440 176.600 -0.091 0.000 1.045 317 K CA 0.799 57.030 56.287 -0.094 0.000 0.962 317 K CB -0.944 31.504 32.500 -0.088 0.000 0.759 317 K HN 0.655 nan 8.250 nan 0.000 0.469 318 L N 1.482 122.632 121.223 -0.122 0.000 2.367 318 L HA 0.253 4.593 4.340 -0.000 0.000 0.275 318 L C 0.292 177.111 176.870 -0.085 0.000 1.129 318 L CA -0.554 54.221 54.840 -0.109 0.000 0.839 318 L CB 1.290 43.252 42.059 -0.160 0.000 1.133 318 L HN 0.253 nan 8.230 nan 0.000 0.453 319 K N 2.964 123.329 120.400 -0.058 0.000 2.211 319 K HA 0.445 4.765 4.320 -0.000 0.000 0.275 319 K C -0.901 175.666 176.600 -0.054 0.000 1.024 319 K CA -0.620 55.637 56.287 -0.050 0.000 0.887 319 K CB 1.315 33.795 32.500 -0.033 0.000 1.084 319 K HN 0.379 nan 8.250 nan 0.000 0.463 320 V N 3.405 123.257 119.914 -0.104 0.000 2.498 320 V HA 0.692 4.812 4.120 -0.000 0.000 0.279 320 V C 0.752 176.747 176.094 -0.165 0.000 1.048 320 V CA 0.011 62.206 62.300 -0.175 0.000 0.967 320 V CB 0.740 32.252 31.823 -0.519 0.000 0.988 320 V HN 1.031 nan 8.190 nan 0.000 0.473 321 G N 2.409 111.200 108.800 -0.015 0.000 2.349 321 G HA2 0.615 4.575 3.960 -0.000 0.000 0.294 321 G HA3 0.615 4.575 3.960 -0.000 0.000 0.294 321 G C -0.666 174.364 174.900 0.217 0.000 1.380 321 G CA -0.424 44.665 45.100 -0.018 0.000 0.811 321 G HN 0.880 nan 8.290 nan 0.000 0.519 322 R N -0.824 119.774 120.500 0.163 0.000 2.734 322 R HA 0.586 4.926 4.340 -0.000 0.000 0.266 322 R C 1.625 178.001 176.300 0.127 0.000 1.044 322 R CA 1.021 57.252 56.100 0.219 0.000 1.128 322 R CB -0.069 30.310 30.300 0.131 0.000 1.010 322 R HN 2.138 nan 8.270 nan 0.000 0.461 323 G N -0.679 108.183 108.800 0.103 0.000 2.511 323 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 323 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 323 G C 1.556 176.482 174.900 0.043 0.000 1.133 323 G CA 1.467 46.604 45.100 0.062 0.000 0.792 323 G HN 0.963 nan 8.290 nan 0.000 0.539 324 T N -1.749 112.830 114.554 0.041 0.000 3.067 324 T HA 0.118 4.468 4.350 -0.000 0.000 0.261 324 T C 0.832 175.545 174.700 0.022 0.000 1.110 324 T CA 0.238 62.353 62.100 0.026 0.000 1.113 324 T CB 0.083 68.963 68.868 0.020 0.000 0.917 324 T HN 0.323 nan 8.240 nan 0.000 0.499 325 E N 1.691 121.907 120.200 0.027 0.000 2.289 325 E HA 0.333 4.683 4.350 -0.000 0.000 0.278 325 E C -0.679 175.930 176.600 0.016 0.000 1.032 325 E CA -0.430 55.981 56.400 0.019 0.000 0.854 325 E CB 0.773 30.484 29.700 0.019 0.000 1.046 325 E HN 0.252 nan 8.360 nan 0.000 0.409 326 S N 2.227 117.932 115.700 0.009 0.000 2.549 326 S HA 0.253 4.723 4.470 -0.000 0.000 0.286 326 S C 0.943 175.546 174.600 0.005 0.000 1.314 326 S CA 0.691 58.895 58.200 0.007 0.000 1.062 326 S CB 0.862 64.065 63.200 0.004 0.000 0.865 326 S HN 0.881 nan 8.310 nan 0.000 0.498 327 G N 1.610 110.413 108.800 0.005 0.000 2.179 327 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.260 327 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.260 327 G C 0.164 175.065 174.900 0.001 0.000 0.977 327 G CA -0.074 45.026 45.100 0.000 0.000 0.641 327 G HN 1.219 nan 8.290 nan 0.000 0.533 328 A N 0.560 123.386 122.820 0.010 0.000 2.404 328 A HA 0.680 5.000 4.320 -0.000 0.000 0.273 328 A C 1.360 178.955 177.584 0.019 0.000 1.144 328 A CA 1.365 53.412 52.037 0.017 0.000 0.806 328 A CB 0.321 19.344 19.000 0.039 0.000 1.080 328 A HN 1.410 nan 8.150 nan 0.000 0.509 329 T N 0.377 114.938 114.554 0.012 0.000 3.003 329 T HA 0.457 4.807 4.350 -0.000 0.000 0.261 329 T C 0.206 174.921 174.700 0.026 0.000 1.003 329 T CA 0.083 62.190 62.100 0.013 0.000 0.917 329 T CB -0.412 68.453 68.868 -0.005 0.000 1.084 329 T HN 0.368 nan 8.240 nan 0.000 0.522 330 L N 0.402 121.645 121.223 0.034 0.000 2.371 330 L HA 0.830 5.170 4.340 -0.000 0.000 0.262 330 L C 0.412 177.339 176.870 0.094 0.000 1.006 330 L CA -1.050 53.825 54.840 0.058 0.000 0.818 330 L CB 2.299 44.389 42.059 0.052 0.000 1.354 330 L HN 0.300 nan 8.230 nan 0.000 0.415 331 G N 0.268 109.109 108.800 0.069 0.000 3.166 331 G HA2 0.671 4.631 3.960 -0.000 0.000 0.267 331 G HA3 0.671 4.631 3.960 -0.000 0.000 0.267 331 G C -3.029 171.682 174.900 -0.314 0.000 1.256 331 G CA -1.020 44.097 45.100 0.027 0.000 0.859 331 G HN 0.287 nan 8.290 nan 0.000 0.590 332 P HA 0.342 nan 4.420 nan 0.000 0.274 332 P C -0.567 176.504 177.300 -0.382 0.000 1.231 332 P CA -0.450 62.054 63.100 -0.994 0.000 0.790 332 P CB 1.240 32.424 31.700 -0.861 0.000 0.951 333 L N 2.705 123.771 121.223 -0.262 0.000 2.452 333 L HA 0.052 4.392 4.340 -0.000 0.000 0.267 333 L C 2.056 178.801 176.870 -0.210 0.000 1.188 333 L CA 0.204 54.961 54.840 -0.139 0.000 0.821 333 L CB -0.570 41.451 42.059 -0.063 0.000 1.102 333 L HN 0.328 nan 8.230 nan 0.000 0.470 334 I N 1.757 122.151 120.570 -0.292 0.000 2.315 334 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 334 I C 0.456 176.385 176.117 -0.314 0.000 1.117 334 I CA 1.030 62.078 61.300 -0.420 0.000 1.404 334 I CB -0.222 37.193 38.000 -0.975 0.000 1.071 334 I HN 0.955 nan 8.210 nan 0.000 0.419 335 N N -2.315 116.224 118.700 -0.268 0.000 2.591 335 N HA 0.130 4.870 4.740 -0.000 0.000 0.263 335 N C 0.360 175.812 175.510 -0.096 0.000 1.308 335 N CA -0.625 52.326 53.050 -0.165 0.000 0.837 335 N CB 0.481 38.855 38.487 -0.188 0.000 1.548 335 N HN -0.176 nan 8.380 nan 0.000 0.493 336 E N 0.649 120.820 120.200 -0.049 0.000 2.130 336 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 336 E C 1.584 178.171 176.600 -0.021 0.000 0.998 336 E CA 1.717 58.108 56.400 -0.016 0.000 0.806 336 E CB -0.436 29.259 29.700 -0.009 0.000 0.738 336 E HN 0.720 nan 8.360 nan 0.000 0.459 337 A N 0.814 123.612 122.820 -0.037 0.000 1.972 337 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 337 A C 2.374 179.943 177.584 -0.025 0.000 1.169 337 A CA 1.993 54.014 52.037 -0.027 0.000 0.635 337 A CB -0.484 18.498 19.000 -0.029 0.000 0.810 337 A HN 0.322 nan 8.150 nan 0.000 0.446 338 A N -0.553 122.237 122.820 -0.049 0.000 1.929 338 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 338 A C 2.156 179.715 177.584 -0.041 0.000 1.176 338 A CA 1.586 53.603 52.037 -0.033 0.000 0.628 338 A CB -0.787 18.176 19.000 -0.062 0.000 0.816 338 A HN 0.401 nan 8.150 nan 0.000 0.444 339 V N 0.349 120.237 119.914 -0.044 0.000 2.490 339 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 339 V C 3.123 179.186 176.094 -0.052 0.000 1.061 339 V CA 2.462 64.727 62.300 -0.059 0.000 1.064 339 V CB -1.293 30.561 31.823 0.053 0.000 0.670 339 V HN 0.718 nan 8.190 nan 0.000 0.461 340 K N 0.574 120.969 120.400 -0.008 0.000 2.097 340 K HA -0.187 4.133 4.320 -0.000 0.000 0.205 340 K C 2.111 178.714 176.600 0.006 0.000 1.050 340 K CA 1.870 58.163 56.287 0.009 0.000 0.938 340 K CB -0.544 31.964 32.500 0.013 0.000 0.718 340 K HN 0.516 nan 8.250 nan 0.000 0.442 341 K N 0.248 120.657 120.400 0.014 0.000 2.032 341 K HA -0.078 4.242 4.320 -0.000 0.000 0.209 341 K C 2.035 178.698 176.600 0.104 0.000 1.048 341 K CA 1.590 57.923 56.287 0.077 0.000 0.927 341 K CB -0.365 32.198 32.500 0.106 0.000 0.712 341 K HN 0.158 nan 8.250 nan 0.000 0.441 342 V N 1.192 121.076 119.914 -0.050 0.000 2.427 342 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 342 V C 1.992 178.010 176.094 -0.126 0.000 1.051 342 V CA 1.958 64.148 62.300 -0.184 0.000 1.048 342 V CB -0.475 30.987 31.823 -0.601 0.000 0.666 342 V HN 0.378 nan 8.190 nan 0.000 0.456 343 E N 0.051 120.199 120.200 -0.087 0.000 2.072 343 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 343 E C 2.445 179.081 176.600 0.060 0.000 0.985 343 E CA 1.449 57.885 56.400 0.060 0.000 0.801 343 E CB -0.248 29.513 29.700 0.102 0.000 0.750 343 E HN 0.531 nan 8.360 nan 0.000 0.452 344 S N 0.006 115.723 115.700 0.029 0.000 2.359 344 S HA -0.214 4.256 4.470 -0.000 0.000 0.224 344 S C 1.919 176.492 174.600 -0.045 0.000 1.035 344 S CA 1.155 59.343 58.200 -0.021 0.000 1.018 344 S CB -0.242 62.918 63.200 -0.067 0.000 0.876 344 S HN 0.371 nan 8.310 nan 0.000 0.448 345 H N 0.411 119.491 119.070 0.016 0.000 2.389 345 H HA 0.048 4.604 4.556 -0.000 0.000 0.299 345 H C 2.199 177.548 175.328 0.034 0.000 1.081 345 H CA 1.605 57.670 56.048 0.028 0.000 1.345 345 H CB -0.206 29.571 29.762 0.025 0.000 1.393 345 H HN 0.444 nan 8.280 nan 0.000 0.520 346 I N 0.417 121.077 120.570 0.151 0.000 2.193 346 I HA -0.189 3.981 4.170 -0.000 0.000 0.240 346 I C 2.848 179.016 176.117 0.084 0.000 1.084 346 I CA 0.881 62.254 61.300 0.121 0.000 1.365 346 I CB -0.335 37.759 38.000 0.158 0.000 1.064 346 I HN 0.114 nan 8.210 nan 0.000 0.410 347 A N 0.200 123.063 122.820 0.071 0.000 1.978 347 A HA -0.301 4.019 4.320 -0.000 0.000 0.220 347 A C 2.140 179.742 177.584 0.030 0.000 1.170 347 A CA 2.153 54.219 52.037 0.047 0.000 0.636 347 A CB -0.726 18.297 19.000 0.040 0.000 0.810 347 A HN 0.536 nan 8.150 nan 0.000 0.448 348 D N -0.032 120.381 120.400 0.021 0.000 2.144 348 D HA -0.054 4.586 4.640 -0.000 0.000 0.200 348 D C 2.063 178.379 176.300 0.026 0.000 0.978 348 D CA 1.251 55.258 54.000 0.013 0.000 0.833 348 D CB -0.064 40.729 40.800 -0.012 0.000 0.961 348 D HN 0.347 nan 8.370 nan 0.000 0.470 349 A N 1.180 124.023 122.820 0.038 0.000 1.855 349 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 349 A C 2.263 179.856 177.584 0.015 0.000 1.191 349 A CA 0.907 52.960 52.037 0.026 0.000 0.613 349 A CB -0.626 18.394 19.000 0.033 0.000 0.829 349 A HN 0.269 nan 8.150 nan 0.000 0.442 350 L N -0.215 121.021 121.223 0.023 0.000 2.079 350 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 350 L C 2.903 179.780 176.870 0.013 0.000 1.081 350 L CA 1.966 56.816 54.840 0.017 0.000 0.752 350 L CB -2.007 40.066 42.059 0.023 0.000 0.896 350 L HN 0.440 nan 8.230 nan 0.000 0.433 351 A N -0.569 122.260 122.820 0.015 0.000 2.131 351 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 351 A C 2.137 179.728 177.584 0.011 0.000 1.158 351 A CA 1.394 53.439 52.037 0.013 0.000 0.665 351 A CB -0.314 18.693 19.000 0.013 0.000 0.795 351 A HN 0.493 nan 8.150 nan 0.000 0.460 352 K N -2.667 117.739 120.400 0.010 0.000 2.402 352 K HA 0.318 4.638 4.320 -0.000 0.000 0.203 352 K C 0.935 177.536 176.600 0.002 0.000 1.077 352 K CA 0.552 56.845 56.287 0.009 0.000 1.051 352 K CB 0.837 33.346 32.500 0.015 0.000 0.907 352 K HN 0.537 nan 8.250 nan 0.000 0.554 353 G N 1.339 110.139 108.800 -0.001 0.000 2.260 353 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.179 353 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.179 353 G C 0.108 175.000 174.900 -0.013 0.000 1.002 353 G CA -0.227 44.869 45.100 -0.007 0.000 0.677 353 G HN 0.314 nan 8.290 nan 0.000 0.486 354 A N 1.212 124.021 122.820 -0.018 0.000 2.484 354 A HA 0.610 4.930 4.320 -0.000 0.000 0.268 354 A C 0.887 178.468 177.584 -0.006 0.000 1.114 354 A CA 0.966 52.987 52.037 -0.026 0.000 0.780 354 A CB 0.092 19.064 19.000 -0.045 0.000 1.061 354 A HN 1.108 nan 8.150 nan 0.000 0.505 355 S N 2.156 117.856 115.700 0.000 0.000 2.549 355 S HA 0.310 4.780 4.470 -0.000 0.000 0.279 355 S C 0.094 174.702 174.600 0.012 0.000 1.321 355 S CA -0.464 57.741 58.200 0.009 0.000 1.054 355 S CB 0.679 63.887 63.200 0.014 0.000 0.899 355 S HN 0.664 nan 8.310 nan 0.000 0.497 356 L N 3.132 124.363 121.223 0.013 0.000 2.397 356 L HA 0.382 4.722 4.340 -0.000 0.000 0.271 356 L C 0.702 177.574 176.870 0.003 0.000 1.148 356 L CA 0.398 55.247 54.840 0.015 0.000 0.825 356 L CB 0.773 42.844 42.059 0.019 0.000 1.117 356 L HN 0.912 nan 8.230 nan 0.000 0.456 357 M N 1.950 121.548 119.600 -0.004 0.000 2.777 357 M HA 0.240 4.720 4.480 -0.000 0.000 0.244 357 M C 0.074 176.354 176.300 -0.034 0.000 1.457 357 M CA 0.460 55.746 55.300 -0.023 0.000 1.174 357 M CB 0.718 33.293 32.600 -0.042 0.000 1.321 357 M HN 0.656 nan 8.290 nan 0.000 0.546 358 T N -1.103 113.435 114.554 -0.028 0.000 2.786 358 T HA 0.561 4.911 4.350 -0.000 0.000 0.316 358 T C 0.083 174.774 174.700 -0.014 0.000 1.503 358 T CA 0.260 62.339 62.100 -0.035 0.000 1.019 358 T CB 1.003 69.833 68.868 -0.064 0.000 1.415 358 T HN 0.849 nan 8.240 nan 0.000 0.496 359 G N 1.681 110.463 108.800 -0.029 0.000 2.561 359 G HA2 0.196 4.156 3.960 -0.000 0.000 0.289 359 G HA3 0.196 4.156 3.960 -0.000 0.000 0.289 359 G C 1.253 176.127 174.900 -0.044 0.000 1.169 359 G CA 1.480 46.561 45.100 -0.033 0.000 0.980 359 G HN 2.559 nan 8.290 nan 0.000 0.550 360 G N -2.626 106.169 108.800 -0.009 0.000 2.132 360 G HA2 0.477 4.437 3.960 -0.000 0.000 0.234 360 G HA3 0.477 4.437 3.960 -0.000 0.000 0.234 360 G C 0.537 175.404 174.900 -0.055 0.000 0.989 360 G CA 1.705 46.835 45.100 0.050 0.000 0.676 360 G HN 2.686 nan 8.290 nan 0.000 0.522 361 K N -0.466 119.693 120.400 -0.402 0.000 2.555 361 K HA 0.863 5.183 4.320 -0.000 0.000 0.279 361 K C 0.134 176.138 176.600 -0.992 0.000 0.986 361 K CA -0.322 55.699 56.287 -0.442 0.000 0.880 361 K CB 0.751 33.120 32.500 -0.218 0.000 1.474 361 K HN 0.676 nan 8.250 nan 0.000 0.433 362 R N 1.981 122.201 120.500 -0.467 0.000 2.449 362 R HA 0.113 4.453 4.340 -0.000 0.000 0.296 362 R C 0.421 176.626 176.300 -0.159 0.000 1.047 362 R CA -0.552 55.410 56.100 -0.230 0.000 1.018 362 R CB 0.142 30.489 30.300 0.078 0.000 0.962 362 R HN 0.737 nan 8.270 nan 0.000 0.428 363 H N 1.872 120.859 119.070 -0.138 0.000 2.948 363 H HA -0.050 4.506 4.556 -0.000 0.000 0.351 363 H C 0.777 176.068 175.328 -0.061 0.000 1.079 363 H CA 0.540 56.540 56.048 -0.080 0.000 1.407 363 H CB 1.065 30.840 29.762 0.022 0.000 1.373 363 H HN 0.788 nan 8.280 nan 0.000 0.605 364 A N 4.851 127.267 122.820 -0.673 0.000 2.178 364 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 364 A C 2.706 180.131 177.584 -0.265 0.000 1.157 364 A CA 1.323 53.110 52.037 -0.417 0.000 0.689 364 A CB -0.919 17.828 19.000 -0.421 0.000 0.787 364 A HN 0.671 nan 8.150 nan 0.000 0.465 365 L N -1.717 119.395 121.223 -0.186 0.000 2.376 365 L HA 0.425 4.765 4.340 -0.000 0.000 0.219 365 L C 1.660 178.555 176.870 0.042 0.000 1.133 365 L CA 1.384 56.168 54.840 -0.094 0.000 0.816 365 L CB -2.103 39.757 42.059 -0.332 0.000 0.933 365 L HN 1.685 nan 8.230 nan 0.000 0.449 366 G N -2.260 106.603 108.800 0.104 0.000 2.829 366 G HA2 0.065 4.025 3.960 -0.000 0.000 0.628 366 G HA3 0.065 4.025 3.960 -0.000 0.000 0.628 366 G C 0.024 175.101 174.900 0.294 0.000 1.412 366 G CA 0.283 45.420 45.100 0.062 0.000 0.864 366 G HN 2.190 nan 8.290 nan 0.000 0.544 367 H N -1.736 117.446 119.070 0.187 0.000 1.452 367 H HA -0.060 4.496 4.556 -0.000 0.000 0.090 367 H C 1.530 176.958 175.328 0.168 0.000 1.372 367 H CA 1.802 57.946 56.048 0.159 0.000 1.901 367 H CB -1.379 28.484 29.762 0.169 0.000 2.257 367 H HN 2.075 nan 8.280 nan 0.000 0.961 368 G N 0.280 109.204 108.800 0.207 0.000 2.690 368 G HA2 0.408 4.368 3.960 -0.000 0.000 0.294 368 G HA3 0.408 4.368 3.960 -0.000 0.000 0.294 368 G C -1.225 173.595 174.900 -0.133 0.000 0.793 368 G CA 0.154 45.261 45.100 0.012 0.000 1.818 368 G HN 0.360 nan 8.290 nan 0.000 0.515 369 F N 1.470 121.537 119.950 0.194 0.000 2.839 369 F HA 0.402 4.929 4.527 -0.000 0.000 0.344 369 F C -0.808 175.165 175.800 0.288 0.000 1.242 369 F CA -1.135 56.984 58.000 0.198 0.000 1.091 369 F CB 1.563 40.680 39.000 0.196 0.000 1.374 369 F HN 0.333 nan 8.300 nan 0.000 0.553 370 F N 2.011 122.118 119.950 0.260 0.000 2.561 370 F HA 0.506 5.033 4.527 -0.000 0.000 0.321 370 F C 0.006 175.916 175.800 0.183 0.000 1.065 370 F CA -0.821 57.300 58.000 0.202 0.000 0.934 370 F CB 1.683 40.763 39.000 0.135 0.000 1.215 370 F HN 0.335 nan 8.300 nan 0.000 0.471 371 E N 5.407 125.474 120.200 -0.222 0.000 2.180 371 E HA 0.217 4.567 4.350 -0.000 0.000 0.283 371 E C -2.271 174.388 176.600 0.098 0.000 1.061 371 E CA -2.149 54.211 56.400 -0.068 0.000 0.861 371 E CB 0.683 30.264 29.700 -0.198 0.000 1.056 371 E HN 0.124 nan 8.360 nan 0.000 0.407 372 P HA -0.095 nan 4.420 nan 0.000 0.255 372 P C -0.867 176.514 177.300 0.134 0.000 1.173 372 P CA 0.391 63.584 63.100 0.153 0.000 0.780 372 P CB 0.342 31.980 31.700 -0.102 0.000 0.758 373 T N 2.913 117.628 114.554 0.268 0.000 2.867 373 T HA 0.461 4.811 4.350 -0.000 0.000 0.282 373 T C 0.074 174.874 174.700 0.167 0.000 1.000 373 T CA -0.499 61.721 62.100 0.200 0.000 1.042 373 T CB 1.331 70.373 68.868 0.289 0.000 0.973 373 T HN 0.057 nan 8.240 nan 0.000 0.465 374 V N 3.557 123.515 119.914 0.073 0.000 2.638 374 V HA 0.527 4.647 4.120 -0.000 0.000 0.306 374 V C -0.751 175.347 176.094 0.007 0.000 1.052 374 V CA -0.801 61.508 62.300 0.017 0.000 0.885 374 V CB 1.848 33.630 31.823 -0.068 0.000 0.999 374 V HN 0.709 nan 8.190 nan 0.000 0.424 375 L N 4.323 125.548 121.223 0.003 0.000 2.356 375 L HA 0.675 5.015 4.340 -0.000 0.000 0.277 375 L C 0.417 177.287 176.870 -0.001 0.000 0.996 375 L CA -0.231 54.611 54.840 0.004 0.000 0.822 375 L CB 2.524 44.589 42.059 0.009 0.000 1.256 375 L HN 0.864 nan 8.230 nan 0.000 0.413 376 T N -1.325 113.246 114.554 0.028 0.000 2.912 376 T HA 0.575 4.925 4.350 -0.000 0.000 0.280 376 T C 0.999 175.742 174.700 0.071 0.000 0.989 376 T CA 0.038 62.209 62.100 0.117 0.000 0.995 376 T CB 1.638 70.604 68.868 0.163 0.000 1.077 376 T HN 0.926 nan 8.240 nan 0.000 0.531 377 G N -0.024 108.835 108.800 0.099 0.000 2.168 377 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.257 377 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.257 377 G C 0.108 174.941 174.900 -0.113 0.000 0.997 377 G CA 0.023 45.097 45.100 -0.043 0.000 0.708 377 G HN 1.123 nan 8.290 nan 0.000 0.520 378 V N -0.060 119.731 119.914 -0.205 0.000 2.655 378 V HA 0.569 4.689 4.120 -0.000 0.000 0.300 378 V C 0.777 176.584 176.094 -0.479 0.000 1.044 378 V CA 1.089 63.112 62.300 -0.461 0.000 1.095 378 V CB 0.735 32.031 31.823 -0.879 0.000 0.952 378 V HN 0.970 nan 8.190 nan 0.000 0.485 379 K N 5.094 125.332 120.400 -0.271 0.000 2.395 379 K HA 0.676 4.996 4.320 -0.000 0.000 0.247 379 K C -2.319 174.415 176.600 0.222 0.000 0.973 379 K CA -1.635 54.664 56.287 0.020 0.000 0.828 379 K CB 0.906 33.427 32.500 0.034 0.000 1.272 379 K HN 0.430 nan 8.250 nan 0.000 0.439 380 P HA -0.190 nan 4.420 nan 0.000 0.218 380 P C 0.461 177.903 177.300 0.236 0.000 1.148 380 P CA 1.443 64.764 63.100 0.369 0.000 0.822 380 P CB 0.233 32.093 31.700 0.268 0.000 0.784 381 D N -1.937 118.559 120.400 0.161 0.000 2.363 381 D HA -0.043 4.596 4.640 -0.000 0.000 0.226 381 D C 0.619 176.983 176.300 0.106 0.000 1.020 381 D CA 0.382 54.451 54.000 0.116 0.000 0.892 381 D CB -0.304 40.545 40.800 0.082 0.000 0.900 381 D HN 0.226 nan 8.370 nan 0.000 0.531 382 M N 0.467 120.143 119.600 0.125 0.000 2.267 382 M HA 0.103 4.583 4.480 -0.000 0.000 0.303 382 M C 0.831 177.220 176.300 0.148 0.000 1.164 382 M CA -0.622 54.742 55.300 0.107 0.000 1.060 382 M CB 0.918 33.561 32.600 0.072 0.000 1.455 382 M HN -0.368 nan 8.290 nan 0.000 0.483 383 D N 0.494 120.973 120.400 0.131 0.000 2.084 383 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 383 D C 1.741 178.238 176.300 0.328 0.000 0.990 383 D CA 1.129 55.219 54.000 0.149 0.000 0.826 383 D CB -0.059 40.710 40.800 -0.051 0.000 0.971 383 D HN 0.367 nan 8.370 nan 0.000 0.453 384 V N 0.441 120.611 119.914 0.427 0.000 2.688 384 V HA -0.193 3.927 4.120 -0.000 0.000 0.256 384 V C 1.891 178.152 176.094 0.279 0.000 1.084 384 V CA 1.807 64.307 62.300 0.332 0.000 1.103 384 V CB -0.495 31.455 31.823 0.211 0.000 0.688 384 V HN 0.242 nan 8.190 nan 0.000 0.480 385 A N -0.828 122.198 122.820 0.343 0.000 2.209 385 A HA 0.084 4.404 4.320 -0.000 0.000 0.212 385 A C 2.059 179.773 177.584 0.216 0.000 1.158 385 A CA 1.743 53.973 52.037 0.322 0.000 0.742 385 A CB -0.438 18.798 19.000 0.393 0.000 0.790 385 A HN 0.674 nan 8.150 nan 0.000 0.472 386 K N -0.519 120.014 120.400 0.220 0.000 2.521 386 K HA 0.405 4.725 4.320 -0.000 0.000 0.213 386 K C 0.018 176.747 176.600 0.214 0.000 1.223 386 K CA 0.407 56.827 56.287 0.221 0.000 1.013 386 K CB 0.322 32.945 32.500 0.205 0.000 1.017 386 K HN 0.559 nan 8.250 nan 0.000 0.591 387 E N 0.668 120.979 120.200 0.185 0.000 2.292 387 E HA 0.238 4.588 4.350 -0.000 0.000 0.272 387 E C -1.396 175.203 176.600 -0.002 0.000 0.881 387 E CA -0.708 55.773 56.400 0.135 0.000 0.754 387 E CB 2.049 31.930 29.700 0.302 0.000 1.201 387 E HN 0.352 nan 8.360 nan 0.000 0.425 388 E N 1.786 121.959 120.200 -0.045 0.000 2.265 388 E HA 0.017 4.367 4.350 -0.000 0.000 0.272 388 E C 0.313 176.929 176.600 0.027 0.000 1.067 388 E CA 0.196 56.587 56.400 -0.015 0.000 0.900 388 E CB 0.883 30.648 29.700 0.109 0.000 1.017 388 E HN 0.508 nan 8.360 nan 0.000 0.431 389 T N 2.873 117.341 114.554 -0.144 0.000 2.777 389 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 389 T C 0.546 175.314 174.700 0.113 0.000 1.040 389 T CA 0.429 62.422 62.100 -0.179 0.000 1.141 389 T CB -0.233 68.486 68.868 -0.248 0.000 0.868 389 T HN 0.588 nan 8.240 nan 0.000 0.444 390 F N 1.032 120.938 119.950 -0.073 0.000 3.027 390 F HA -0.089 4.438 4.527 -0.000 0.000 0.276 390 F C 0.804 176.612 175.800 0.013 0.000 0.967 390 F CA 0.552 58.556 58.000 0.007 0.000 0.929 390 F CB -1.403 37.656 39.000 0.098 0.000 0.873 390 F HN 0.372 nan 8.300 nan 0.000 0.787 391 G N -0.708 108.109 108.800 0.027 0.000 2.660 391 G HA2 0.605 4.565 3.960 -0.000 0.000 0.290 391 G HA3 0.605 4.565 3.960 -0.000 0.000 0.290 391 G C -3.074 171.810 174.900 -0.026 0.000 1.432 391 G CA -0.967 44.134 45.100 0.002 0.000 0.807 391 G HN -0.204 nan 8.290 nan 0.000 0.485 392 P HA 0.231 nan 4.420 nan 0.000 0.231 392 P C -0.700 176.727 177.300 0.211 0.000 1.756 392 P CA -0.033 63.169 63.100 0.170 0.000 0.990 392 P CB 0.081 32.005 31.700 0.375 0.000 1.973 393 L N 0.742 121.974 121.223 0.016 0.000 2.381 393 L HA 0.730 5.070 4.340 -0.000 0.000 0.274 393 L C -0.717 176.187 176.870 0.056 0.000 0.988 393 L CA -0.895 53.992 54.840 0.078 0.000 0.824 393 L CB 1.990 44.076 42.059 0.045 0.000 1.263 393 L HN 0.040 nan 8.230 nan 0.000 0.410 394 A N 6.787 129.680 122.820 0.122 0.000 2.690 394 A HA 0.708 5.028 4.320 -0.000 0.000 0.342 394 A C -2.596 175.074 177.584 0.144 0.000 1.410 394 A CA -1.315 50.815 52.037 0.155 0.000 0.958 394 A CB -0.328 18.613 19.000 -0.099 0.000 1.153 394 A HN 0.505 nan 8.150 nan 0.000 0.497 395 P HA 0.315 nan 4.420 nan 0.000 0.286 395 P C -0.737 176.689 177.300 0.210 0.000 1.321 395 P CA 0.086 63.265 63.100 0.132 0.000 0.790 395 P CB 0.729 32.499 31.700 0.117 0.000 0.897 396 L N 4.752 126.022 121.223 0.079 0.000 2.255 396 L HA 0.444 4.784 4.340 -0.000 0.000 0.289 396 L C 0.510 177.496 176.870 0.194 0.000 1.046 396 L CA -0.667 54.292 54.840 0.198 0.000 0.816 396 L CB -0.114 41.966 42.059 0.035 0.000 1.197 396 L HN 0.201 nan 8.230 nan 0.000 0.427 397 F N 1.777 121.789 119.950 0.104 0.000 2.375 397 F HA 0.588 5.115 4.527 -0.000 0.000 0.317 397 F C 0.661 176.650 175.800 0.314 0.000 1.124 397 F CA -0.684 57.372 58.000 0.094 0.000 1.050 397 F CB 1.064 39.928 39.000 -0.227 0.000 1.314 397 F HN 0.409 nan 8.300 nan 0.000 0.511 398 R N 0.902 121.651 120.500 0.415 0.000 2.711 398 R HA 0.628 4.968 4.340 -0.000 0.000 0.284 398 R C -1.718 174.793 176.300 0.352 0.000 0.968 398 R CA -0.682 55.557 56.100 0.231 0.000 0.924 398 R CB 1.698 31.935 30.300 -0.105 0.000 1.162 398 R HN 0.608 nan 8.270 nan 0.000 0.465 399 F N 0.131 120.124 119.950 0.071 0.000 2.631 399 F HA 0.681 5.208 4.527 -0.000 0.000 0.308 399 F C -0.594 175.096 175.800 -0.184 0.000 1.097 399 F CA -0.739 57.261 58.000 -0.001 0.000 0.952 399 F CB 1.601 40.619 39.000 0.030 0.000 1.307 399 F HN 0.502 nan 8.300 nan 0.000 0.450 400 A N 1.296 124.090 122.820 -0.044 0.000 1.963 400 A HA 0.537 4.857 4.320 -0.000 0.000 0.207 400 A C 0.647 178.236 177.584 0.009 0.000 1.243 400 A CA 0.956 52.873 52.037 -0.199 0.000 0.728 400 A CB -0.625 18.343 19.000 -0.054 0.000 0.895 400 A HN 1.176 nan 8.150 nan 0.000 0.467 401 S N -2.001 113.867 115.700 0.280 0.000 2.697 401 S HA 0.470 4.940 4.470 -0.000 0.000 0.289 401 S C 0.378 175.222 174.600 0.406 0.000 1.149 401 S CA 0.099 58.507 58.200 0.346 0.000 0.850 401 S CB 1.421 64.743 63.200 0.203 0.000 1.151 401 S HN 0.241 nan 8.310 nan 0.000 0.491 402 E N 0.326 120.746 120.200 0.366 0.000 2.051 402 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 402 E C 1.738 178.419 176.600 0.135 0.000 0.991 402 E CA 1.193 57.777 56.400 0.307 0.000 0.799 402 E CB -0.131 29.714 29.700 0.243 0.000 0.748 402 E HN 0.730 nan 8.360 nan 0.000 0.449 403 E N 0.831 121.095 120.200 0.107 0.000 2.058 403 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 403 E C 1.947 178.564 176.600 0.027 0.000 0.997 403 E CA 1.257 57.689 56.400 0.053 0.000 0.801 403 E CB -0.054 29.677 29.700 0.053 0.000 0.746 403 E HN 0.316 nan 8.360 nan 0.000 0.450 404 E N 0.339 120.575 120.200 0.060 0.000 2.038 404 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 404 E C 2.519 179.086 176.600 -0.055 0.000 1.000 404 E CA 1.295 57.722 56.400 0.044 0.000 0.803 404 E CB -0.207 29.564 29.700 0.119 0.000 0.750 404 E HN 0.257 nan 8.360 nan 0.000 0.448 405 L N 0.323 121.461 121.223 -0.142 0.000 2.046 405 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 405 L C 2.339 178.969 176.870 -0.400 0.000 1.077 405 L CA 1.131 55.680 54.840 -0.485 0.000 0.747 405 L CB -0.181 41.307 42.059 -0.950 0.000 0.896 405 L HN 0.032 nan 8.230 nan 0.000 0.432 406 V N 0.015 119.805 119.914 -0.206 0.000 2.343 406 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 406 V C 2.788 178.802 176.094 -0.133 0.000 1.051 406 V CA 2.153 64.366 62.300 -0.144 0.000 1.036 406 V CB -0.696 31.092 31.823 -0.059 0.000 0.654 406 V HN 0.490 nan 8.190 nan 0.000 0.451 407 R N -0.743 119.694 120.500 -0.106 0.000 2.081 407 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 407 R C 2.256 178.489 176.300 -0.113 0.000 1.131 407 R CA 1.310 57.363 56.100 -0.079 0.000 0.960 407 R CB -0.197 30.081 30.300 -0.038 0.000 0.856 407 R HN 0.304 nan 8.270 nan 0.000 0.436 408 L N 0.237 121.345 121.223 -0.192 0.000 2.027 408 L HA -0.081 4.259 4.340 -0.000 0.000 0.206 408 L C 2.438 179.088 176.870 -0.366 0.000 1.074 408 L CA 2.029 56.715 54.840 -0.257 0.000 0.745 408 L CB -1.391 40.458 42.059 -0.350 0.000 0.898 408 L HN 0.230 nan 8.230 nan 0.000 0.433 409 A N -0.502 122.014 122.820 -0.507 0.000 1.929 409 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 409 A C 1.895 179.473 177.584 -0.010 0.000 1.176 409 A CA 1.360 53.171 52.037 -0.376 0.000 0.628 409 A CB -0.424 18.318 19.000 -0.430 0.000 0.816 409 A HN 0.456 nan 8.150 nan 0.000 0.444 410 N N 0.308 118.988 118.700 -0.032 0.000 2.467 410 N HA -0.028 4.712 4.740 -0.000 0.000 0.184 410 N C -0.101 175.386 175.510 -0.038 0.000 1.106 410 N CA 0.575 53.614 53.050 -0.018 0.000 0.892 410 N CB -0.314 38.145 38.487 -0.046 0.000 0.969 410 N HN 0.452 nan 8.380 nan 0.000 0.454 411 D N 0.536 120.921 120.400 -0.025 0.000 2.745 411 D HA 0.058 4.698 4.640 -0.000 0.000 0.229 411 D C -0.680 175.640 176.300 0.033 0.000 1.088 411 D CA 0.379 54.378 54.000 -0.002 0.000 1.054 411 D CB -0.204 40.601 40.800 0.009 0.000 1.132 411 D HN -0.075 nan 8.370 nan 0.000 0.464 412 T N -1.041 113.519 114.554 0.010 0.000 3.003 412 T HA 0.393 4.743 4.350 -0.000 0.000 0.354 412 T C 0.753 175.408 174.700 -0.075 0.000 1.651 412 T CA 0.054 62.180 62.100 0.043 0.000 1.103 412 T CB 0.818 69.793 68.868 0.178 0.000 1.450 412 T HN -0.004 nan 8.240 nan 0.000 0.484 413 E N 2.489 122.574 120.200 -0.192 0.000 2.338 413 E HA 0.235 4.585 4.350 -0.000 0.000 0.197 413 E C 0.239 176.545 176.600 -0.490 0.000 1.007 413 E CA 0.992 57.150 56.400 -0.404 0.000 0.849 413 E CB -0.367 28.991 29.700 -0.570 0.000 0.774 413 E HN 0.537 nan 8.360 nan 0.000 0.506 414 F N -1.056 118.836 119.950 -0.097 0.000 2.375 414 F HA 0.626 5.153 4.527 -0.000 0.000 0.317 414 F C 1.385 177.011 175.800 -0.291 0.000 1.124 414 F CA -0.240 57.690 58.000 -0.118 0.000 1.050 414 F CB 2.037 41.021 39.000 -0.027 0.000 1.314 414 F HN 0.022 nan 8.300 nan 0.000 0.511 415 G N 0.719 109.474 108.800 -0.076 0.000 4.024 415 G HA2 0.231 4.191 3.960 -0.000 0.000 0.237 415 G HA3 0.231 4.191 3.960 -0.000 0.000 0.237 415 G C -0.520 174.318 174.900 -0.104 0.000 3.869 415 G CA -0.352 44.465 45.100 -0.472 0.000 0.560 415 G HN 0.539 nan 8.290 nan 0.000 0.230 416 L N 0.988 122.260 121.223 0.083 0.000 2.121 416 L HA 0.861 5.201 4.340 -0.000 0.000 0.200 416 L C 1.342 178.202 176.870 -0.017 0.000 1.132 416 L CA 2.004 56.829 54.840 -0.026 0.000 0.782 416 L CB -0.318 41.708 42.059 -0.055 0.000 0.940 416 L HN 0.556 nan 8.230 nan 0.000 0.458 417 A N -1.316 121.487 122.820 -0.027 0.000 2.350 417 A HA 0.890 5.210 4.320 -0.000 0.000 0.318 417 A C -1.054 176.230 177.584 -0.501 0.000 1.132 417 A CA -0.018 51.867 52.037 -0.253 0.000 0.811 417 A CB 1.220 20.052 19.000 -0.279 0.000 1.313 417 A HN 0.625 nan 8.150 nan 0.000 0.454 418 A N -0.344 121.970 122.820 -0.842 0.000 2.609 418 A HA 0.790 5.110 4.320 -0.000 0.000 0.291 418 A C -1.958 174.976 177.584 -1.082 0.000 1.096 418 A CA -0.455 51.015 52.037 -0.944 0.000 0.684 418 A CB 0.962 19.386 19.000 -0.959 0.000 1.282 418 A HN 1.025 nan 8.150 nan 0.000 0.412 419 Y N -0.503 119.609 120.300 -0.314 0.000 2.457 419 Y HA 0.677 5.227 4.550 -0.000 0.000 0.343 419 Y C -0.665 174.983 175.900 -0.421 0.000 0.994 419 Y CA -0.767 57.110 58.100 -0.372 0.000 1.031 419 Y CB 2.287 40.484 38.460 -0.438 0.000 1.246 419 Y HN 0.662 nan 8.280 nan 0.000 0.449 420 L N 3.694 124.800 121.223 -0.194 0.000 2.438 420 L HA 0.609 4.949 4.340 -0.000 0.000 0.270 420 L C -2.211 174.603 176.870 -0.095 0.000 0.972 420 L CA -0.884 53.898 54.840 -0.097 0.000 0.831 420 L CB 1.147 43.142 42.059 -0.107 0.000 1.273 420 L HN 0.608 nan 8.230 nan 0.000 0.405 421 Y N 3.672 123.962 120.300 -0.017 0.000 2.326 421 Y HA 0.750 5.300 4.550 -0.000 0.000 0.331 421 Y C 0.174 176.166 175.900 0.153 0.000 0.962 421 Y CA -0.173 57.958 58.100 0.052 0.000 1.167 421 Y CB 2.169 40.669 38.460 0.068 0.000 1.148 421 Y HN 0.702 nan 8.280 nan 0.000 0.463 422 S N 2.206 118.002 115.700 0.160 0.000 2.565 422 S HA 0.458 4.928 4.470 -0.000 0.000 0.274 422 S C -0.140 174.488 174.600 0.046 0.000 1.144 422 S CA -0.806 57.458 58.200 0.106 0.000 0.849 422 S CB 1.174 64.344 63.200 -0.051 0.000 1.103 422 S HN 0.655 nan 8.310 nan 0.000 0.455 423 R N 1.249 121.776 120.500 0.045 0.000 2.206 423 R HA 0.235 4.575 4.340 -0.000 0.000 0.198 423 R C -0.131 176.175 176.300 0.011 0.000 0.986 423 R CA 0.252 56.372 56.100 0.033 0.000 1.029 423 R CB -1.043 29.285 30.300 0.047 0.000 0.966 423 R HN 0.716 nan 8.270 nan 0.000 0.487 424 D N 1.332 121.724 120.400 -0.013 0.000 2.401 424 D HA -0.037 4.603 4.640 -0.000 0.000 0.254 424 D C 1.429 177.727 176.300 -0.004 0.000 1.192 424 D CA -0.009 53.978 54.000 -0.022 0.000 0.885 424 D CB 0.572 41.340 40.800 -0.052 0.000 1.147 424 D HN -0.146 nan 8.370 nan 0.000 0.478 425 I N 4.152 124.731 120.570 0.015 0.000 2.226 425 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 425 I C 1.822 177.987 176.117 0.081 0.000 1.100 425 I CA 1.486 62.821 61.300 0.060 0.000 1.374 425 I CB -0.860 37.145 38.000 0.008 0.000 1.057 425 I HN 0.655 nan 8.210 nan 0.000 0.413 426 G N 0.407 109.206 108.800 -0.001 0.000 2.404 426 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.215 426 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.215 426 G C 1.875 176.788 174.900 0.022 0.000 1.174 426 G CA 0.702 45.796 45.100 -0.009 0.000 0.780 426 G HN 0.353 nan 8.290 nan 0.000 0.537 427 R N 0.006 120.480 120.500 -0.043 0.000 2.073 427 R HA -0.045 4.295 4.340 -0.000 0.000 0.234 427 R C 2.624 178.833 176.300 -0.151 0.000 1.134 427 R CA 1.473 57.487 56.100 -0.143 0.000 0.952 427 R CB -0.501 29.635 30.300 -0.273 0.000 0.850 427 R HN 0.217 nan 8.270 nan 0.000 0.433 428 V N 0.179 120.043 119.914 -0.084 0.000 2.278 428 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 428 V C 1.960 178.031 176.094 -0.039 0.000 1.062 428 V CA 2.259 64.515 62.300 -0.073 0.000 1.038 428 V CB -0.613 31.203 31.823 -0.012 0.000 0.646 428 V HN 0.469 nan 8.190 nan 0.000 0.447 429 W N 0.198 121.433 121.300 -0.108 0.000 2.378 429 W HA -0.046 4.614 4.660 -0.000 0.000 0.313 429 W C 2.767 179.239 176.519 -0.078 0.000 1.197 429 W CA 1.372 58.667 57.345 -0.082 0.000 1.304 429 W CB -0.686 28.735 29.460 -0.065 0.000 1.148 429 W HN 0.054 nan 8.180 nan 0.000 0.494 430 R N -0.115 120.474 120.500 0.149 0.000 2.112 430 R HA -0.225 4.115 4.340 -0.000 0.000 0.242 430 R C 1.856 178.161 176.300 0.009 0.000 1.137 430 R CA 2.293 58.429 56.100 0.060 0.000 0.944 430 R CB -1.503 28.810 30.300 0.021 0.000 0.857 430 R HN 0.125 nan 8.270 nan 0.000 0.435 431 V N 1.007 120.901 119.914 -0.032 0.000 2.237 431 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 431 V C 2.555 178.607 176.094 -0.070 0.000 1.046 431 V CA 1.975 64.248 62.300 -0.045 0.000 1.007 431 V CB -0.975 30.819 31.823 -0.049 0.000 0.638 431 V HN 0.468 nan 8.190 nan 0.000 0.445 432 A N -0.440 122.309 122.820 -0.117 0.000 1.927 432 A HA -0.325 3.995 4.320 -0.000 0.000 0.220 432 A C 2.170 179.677 177.584 -0.128 0.000 1.185 432 A CA 2.379 54.312 52.037 -0.172 0.000 0.639 432 A CB -0.591 18.226 19.000 -0.305 0.000 0.820 432 A HN 0.673 nan 8.150 nan 0.000 0.451 433 E N -0.828 119.326 120.200 -0.077 0.000 2.152 433 E HA -0.007 4.343 4.350 -0.000 0.000 0.192 433 E C 2.270 178.854 176.600 -0.027 0.000 0.983 433 E CA 0.711 57.090 56.400 -0.035 0.000 0.818 433 E CB -0.207 29.511 29.700 0.029 0.000 0.758 433 E HN 0.652 nan 8.360 nan 0.000 0.467 434 A N 1.232 124.038 122.820 -0.024 0.000 1.929 434 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 434 A C 1.248 178.821 177.584 -0.018 0.000 1.176 434 A CA 0.214 52.239 52.037 -0.021 0.000 0.628 434 A CB -0.385 18.605 19.000 -0.018 0.000 0.816 434 A HN 0.108 nan 8.150 nan 0.000 0.444 435 L N 1.815 123.031 121.223 -0.013 0.000 2.615 435 L HA -0.029 4.311 4.340 -0.000 0.000 0.271 435 L C -0.021 176.901 176.870 0.086 0.000 1.183 435 L CA 0.029 54.906 54.840 0.061 0.000 0.933 435 L CB 0.097 42.166 42.059 0.016 0.000 1.199 435 L HN 0.406 nan 8.230 nan 0.000 0.487 436 E N 4.933 125.164 120.200 0.052 0.000 1.972 436 E HA 0.151 4.501 4.350 -0.000 0.000 0.292 436 E C -1.253 175.140 176.600 -0.345 0.000 1.193 436 E CA 0.059 56.379 56.400 -0.133 0.000 1.228 436 E CB 0.041 29.617 29.700 -0.206 0.000 1.167 436 E HN 0.372 nan 8.360 nan 0.000 0.479 437 Y N -1.572 118.649 120.300 -0.131 0.000 2.553 437 Y HA 0.313 4.863 4.550 -0.000 0.000 0.347 437 Y C 1.325 177.124 175.900 -0.168 0.000 1.019 437 Y CA -1.028 56.982 58.100 -0.150 0.000 1.032 437 Y CB 1.751 40.104 38.460 -0.179 0.000 1.284 437 Y HN 0.227 nan 8.280 nan 0.000 0.466 438 G N 1.026 109.796 108.800 -0.050 0.000 2.464 438 G HA2 0.073 4.033 3.960 -0.000 0.000 0.217 438 G HA3 0.073 4.033 3.960 -0.000 0.000 0.217 438 G C 0.065 174.882 174.900 -0.139 0.000 1.138 438 G CA 0.486 45.510 45.100 -0.127 0.000 0.793 438 G HN 0.424 nan 8.290 nan 0.000 0.539 439 M N 0.126 119.645 119.600 -0.135 0.000 2.386 439 M HA 0.470 4.950 4.480 -0.000 0.000 0.293 439 M C -1.793 174.370 176.300 -0.230 0.000 1.120 439 M CA -0.510 54.688 55.300 -0.170 0.000 0.909 439 M CB 3.591 36.087 32.600 -0.175 0.000 1.661 439 M HN -0.239 nan 8.290 nan 0.000 0.452 440 V N 1.447 121.222 119.914 -0.232 0.000 2.569 440 V HA 0.631 4.751 4.120 -0.000 0.000 0.301 440 V C 0.089 176.036 176.094 -0.245 0.000 1.044 440 V CA -0.835 61.291 62.300 -0.291 0.000 0.874 440 V CB 1.846 33.517 31.823 -0.252 0.000 1.002 440 V HN 1.005 nan 8.190 nan 0.000 0.424 441 G N 4.632 113.281 108.800 -0.252 0.000 2.350 441 G HA2 0.629 4.589 3.960 -0.000 0.000 0.306 441 G HA3 0.629 4.589 3.960 -0.000 0.000 0.306 441 G C -0.530 174.271 174.900 -0.165 0.000 1.094 441 G CA -0.330 44.718 45.100 -0.087 0.000 0.953 441 G HN 0.669 nan 8.290 nan 0.000 0.420 442 I N 2.957 123.404 120.570 -0.206 0.000 2.287 442 I HA 0.113 4.283 4.170 -0.000 0.000 0.290 442 I C 0.132 176.034 176.117 -0.358 0.000 1.069 442 I CA -0.492 60.646 61.300 -0.271 0.000 1.237 442 I CB 0.790 38.647 38.000 -0.239 0.000 1.418 442 I HN 0.492 nan 8.210 nan 0.000 0.481 443 N N 2.212 120.504 118.700 -0.681 0.000 2.782 443 N HA -0.179 4.561 4.740 -0.000 0.000 0.251 443 N C -0.139 174.897 175.510 -0.790 0.000 1.101 443 N CA 1.298 53.691 53.050 -1.096 0.000 0.764 443 N CB -0.979 37.237 38.487 -0.450 0.000 1.122 443 N HN 0.679 nan 8.380 nan 0.000 0.561 444 T N -2.581 111.677 114.554 -0.494 0.000 2.923 444 T HA 0.618 4.968 4.350 -0.000 0.000 0.311 444 T C 0.786 175.583 174.700 0.161 0.000 1.183 444 T CA 0.100 62.188 62.100 -0.019 0.000 1.020 444 T CB 1.496 70.363 68.868 -0.002 0.000 1.165 444 T HN 0.087 nan 8.240 nan 0.000 0.482 445 G N 2.459 111.400 108.800 0.234 0.000 3.277 445 G HA2 0.400 4.360 3.960 -0.000 0.000 0.243 445 G HA3 0.400 4.360 3.960 -0.000 0.000 0.243 445 G C -0.104 174.793 174.900 -0.005 0.000 1.107 445 G CA -0.056 45.075 45.100 0.053 0.000 0.771 445 G HN 0.572 nan 8.290 nan 0.000 0.544 446 L N 1.391 122.673 121.223 0.099 0.000 2.349 446 L HA 0.519 4.859 4.340 -0.000 0.000 0.278 446 L C 0.692 177.631 176.870 0.115 0.000 0.996 446 L CA -0.701 54.195 54.840 0.093 0.000 0.825 446 L CB 1.904 43.995 42.059 0.053 0.000 1.243 446 L HN 0.273 nan 8.230 nan 0.000 0.412 447 I N -2.082 118.573 120.570 0.141 0.000 4.655 447 I HA 0.279 4.449 4.170 -0.000 0.000 0.333 447 I C 0.097 176.272 176.117 0.097 0.000 1.312 447 I CA -0.079 61.289 61.300 0.114 0.000 1.270 447 I CB 1.085 39.166 38.000 0.135 0.000 1.318 447 I HN 0.312 nan 8.210 nan 0.000 0.456 448 S N 3.332 119.091 115.700 0.098 0.000 2.465 448 S HA 0.423 4.893 4.470 -0.000 0.000 0.279 448 S C -0.313 174.391 174.600 0.173 0.000 1.201 448 S CA -0.471 57.811 58.200 0.136 0.000 1.053 448 S CB 0.574 63.801 63.200 0.045 0.000 0.953 448 S HN 0.708 nan 8.310 nan 0.000 0.488 449 N N 1.748 120.542 118.700 0.157 0.000 3.600 449 N HA 0.369 5.109 4.740 -0.000 0.000 0.351 449 N C 0.301 175.619 175.510 -0.319 0.000 1.614 449 N CA -0.846 52.206 53.050 0.003 0.000 0.664 449 N CB 0.343 38.756 38.487 -0.124 0.000 2.485 449 N HN 0.419 nan 8.380 nan 0.000 0.629 450 E N -0.250 119.527 120.200 -0.706 0.000 2.514 450 E HA 0.046 4.396 4.350 -0.000 0.000 0.215 450 E C 0.786 176.623 176.600 -1.272 0.000 0.946 450 E CA 0.567 56.222 56.400 -1.242 0.000 1.038 450 E CB 0.195 28.923 29.700 -1.619 0.000 1.069 450 E HN 0.435 nan 8.360 nan 0.000 0.503 451 V N -1.331 117.974 119.914 -1.015 0.000 3.621 451 V HA 0.592 4.712 4.120 -0.000 0.000 0.285 451 V C 0.777 176.620 176.094 -0.419 0.000 1.346 451 V CA 0.159 61.831 62.300 -1.047 0.000 1.104 451 V CB 0.090 31.419 31.823 -0.824 0.000 0.913 451 V HN 0.286 nan 8.190 nan 0.000 0.432 452 A N 2.335 124.995 122.820 -0.266 0.000 2.305 452 A HA 0.824 5.144 4.320 -0.000 0.000 0.322 452 A C -2.710 174.900 177.584 0.044 0.000 1.187 452 A CA -2.024 49.971 52.037 -0.071 0.000 0.825 452 A CB 0.595 19.574 19.000 -0.036 0.000 1.164 452 A HN 0.326 nan 8.150 nan 0.000 0.498 453 P HA 0.127 nan 4.420 nan 0.000 0.270 453 P C -0.976 176.402 177.300 0.129 0.000 1.242 453 P CA 0.395 63.576 63.100 0.136 0.000 0.768 453 P CB 0.070 31.804 31.700 0.058 0.000 0.820 454 F N 4.517 124.495 119.950 0.047 0.000 2.405 454 F HA 0.662 5.189 4.527 -0.000 0.000 0.355 454 F C 0.225 176.032 175.800 0.011 0.000 1.121 454 F CA 0.495 58.512 58.000 0.029 0.000 1.112 454 F CB 1.172 40.206 39.000 0.057 0.000 1.126 454 F HN 0.567 nan 8.300 nan 0.000 0.481 455 G N 2.905 111.318 108.800 -0.645 0.000 2.328 455 G HA2 0.465 4.425 3.960 -0.000 0.000 0.295 455 G HA3 0.465 4.425 3.960 -0.000 0.000 0.295 455 G C -1.509 173.144 174.900 -0.411 0.000 1.413 455 G CA -0.297 44.509 45.100 -0.490 0.000 0.817 455 G HN 1.013 nan 8.290 nan 0.000 0.546 456 G N -1.686 106.952 108.800 -0.270 0.000 2.644 456 G HA2 0.933 4.893 3.960 -0.000 0.000 0.307 456 G HA3 0.933 4.893 3.960 -0.000 0.000 0.307 456 G C -0.117 174.697 174.900 -0.144 0.000 1.250 456 G CA 0.105 45.091 45.100 -0.190 0.000 0.996 456 G HN 1.815 nan 8.290 nan 0.000 0.489 457 V N -2.625 117.201 119.914 -0.146 0.000 3.177 457 V HA 0.825 4.945 4.120 -0.000 0.000 0.319 457 V C 0.746 176.754 176.094 -0.142 0.000 1.125 457 V CA -0.356 61.859 62.300 -0.143 0.000 1.029 457 V CB 1.059 32.786 31.823 -0.160 0.000 1.119 457 V HN 1.078 nan 8.190 nan 0.000 0.452 458 K N -0.771 119.548 120.400 -0.135 0.000 1.699 458 K HA -0.259 4.061 4.320 -0.000 0.000 0.127 458 K C 1.217 177.743 176.600 -0.122 0.000 1.157 458 K CA 1.893 58.095 56.287 -0.142 0.000 0.341 458 K CB -1.371 31.016 32.500 -0.189 0.000 0.645 458 K HN 0.759 nan 8.250 nan 0.000 0.848 459 Q N 0.565 120.270 119.800 -0.158 0.000 2.444 459 Q HA 0.132 4.472 4.340 -0.000 0.000 0.206 459 Q C 1.427 177.431 176.000 0.006 0.000 0.948 459 Q CA 0.961 56.682 55.803 -0.137 0.000 0.946 459 Q CB 0.546 29.076 28.738 -0.345 0.000 1.027 459 Q HN 0.399 nan 8.270 nan 0.000 0.513 460 S N -0.060 115.657 115.700 0.028 0.000 2.603 460 S HA 0.279 4.749 4.470 -0.000 0.000 0.220 460 S C 0.910 175.524 174.600 0.024 0.000 0.967 460 S CA 0.505 58.755 58.200 0.083 0.000 0.920 460 S CB 0.301 63.525 63.200 0.042 0.000 0.773 460 S HN 0.596 nan 8.310 nan 0.000 0.529 461 G N 0.467 109.268 108.800 0.001 0.000 2.250 461 G HA2 0.133 4.093 3.960 -0.000 0.000 0.252 461 G HA3 0.133 4.093 3.960 -0.000 0.000 0.252 461 G C -2.115 172.774 174.900 -0.018 0.000 1.325 461 G CA -1.044 44.061 45.100 0.008 0.000 1.091 461 G HN 0.249 nan 8.290 nan 0.000 0.476 462 L N 0.066 121.284 121.223 -0.008 0.000 2.472 462 L HA 0.724 5.064 4.340 -0.000 0.000 0.260 462 L C 0.695 177.558 176.870 -0.011 0.000 0.963 462 L CA -0.062 54.768 54.840 -0.018 0.000 0.829 462 L CB 1.776 43.830 42.059 -0.009 0.000 1.348 462 L HN 2.599 nan 8.230 nan 0.000 0.408 463 G N 1.621 110.409 108.800 -0.021 0.000 2.796 463 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.571 463 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.571 463 G C -1.338 173.570 174.900 0.013 0.000 1.370 463 G CA -0.880 44.220 45.100 -0.000 0.000 0.856 463 G HN 0.532 nan 8.290 nan 0.000 0.538 464 R N 0.152 120.694 120.500 0.069 0.000 2.621 464 R HA 0.595 4.935 4.340 -0.000 0.000 0.284 464 R C -0.549 175.891 176.300 0.234 0.000 0.998 464 R CA -0.783 55.386 56.100 0.115 0.000 0.895 464 R CB 1.980 32.315 30.300 0.058 0.000 1.195 464 R HN 0.766 nan 8.270 nan 0.000 0.450 465 E N 0.205 120.586 120.200 0.302 0.000 2.195 465 E HA 0.589 4.939 4.350 -0.000 0.000 0.271 465 E C -0.185 176.655 176.600 0.400 0.000 0.923 465 E CA -0.206 56.397 56.400 0.339 0.000 0.790 465 E CB 1.772 31.618 29.700 0.243 0.000 1.155 465 E HN 0.753 nan 8.360 nan 0.000 0.402 466 G N 2.184 111.328 108.800 0.573 0.000 2.782 466 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.228 466 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.228 466 G C -0.005 175.094 174.900 0.333 0.000 1.372 466 G CA -0.006 45.390 45.100 0.495 0.000 0.862 466 G HN 1.749 nan 8.290 nan 0.000 0.547 467 S N -2.620 113.086 115.700 0.010 0.000 3.443 467 S HA -0.295 4.175 4.470 -0.000 0.000 0.635 467 S C 1.165 176.092 174.600 0.544 0.000 2.555 467 S CA 1.674 59.951 58.200 0.129 0.000 2.778 467 S CB -1.291 61.955 63.200 0.077 0.000 0.331 467 S HN 2.768 nan 8.310 nan 0.000 1.765 468 H N 0.365 119.638 119.070 0.339 0.000 2.547 468 H HA 0.161 4.717 4.556 -0.000 0.000 0.266 468 H C 1.394 176.768 175.328 0.077 0.000 0.988 468 H CA 0.932 57.069 56.048 0.148 0.000 1.147 468 H CB -0.285 29.444 29.762 -0.055 0.000 1.365 468 H HN 0.635 nan 8.280 nan 0.000 0.589 469 Y N 1.506 121.905 120.300 0.166 0.000 2.448 469 Y HA 0.177 4.727 4.550 -0.000 0.000 0.289 469 Y C 2.782 178.852 175.900 0.284 0.000 1.114 469 Y CA 0.664 58.881 58.100 0.196 0.000 1.235 469 Y CB -0.106 38.383 38.460 0.048 0.000 1.045 469 Y HN 0.349 nan 8.280 nan 0.000 0.554 470 G N 0.227 109.351 108.800 0.539 0.000 2.446 470 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 470 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 470 G C 1.676 176.858 174.900 0.470 0.000 1.168 470 G CA 1.164 46.591 45.100 0.545 0.000 0.771 470 G HN 0.364 nan 8.290 nan 0.000 0.551 471 I N 1.213 122.078 120.570 0.490 0.000 2.361 471 I HA -0.077 4.093 4.170 -0.000 0.000 0.251 471 I C 1.859 178.177 176.117 0.336 0.000 1.133 471 I CA 1.186 62.691 61.300 0.341 0.000 1.413 471 I CB -0.121 38.073 38.000 0.324 0.000 1.073 471 I HN 0.030 nan 8.210 nan 0.000 0.424 472 D N 0.562 121.148 120.400 0.310 0.000 2.182 472 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 472 D C 1.449 177.857 176.300 0.180 0.000 0.986 472 D CA 1.199 55.340 54.000 0.236 0.000 0.847 472 D CB -0.372 40.582 40.800 0.256 0.000 0.942 472 D HN 0.382 nan 8.370 nan 0.000 0.467 473 D N -1.107 119.392 120.400 0.165 0.000 2.338 473 D HA -0.033 4.607 4.640 -0.000 0.000 0.239 473 D C 0.337 176.476 176.300 -0.269 0.000 1.095 473 D CA 0.265 54.235 54.000 -0.050 0.000 0.888 473 D CB 0.154 40.878 40.800 -0.128 0.000 0.899 473 D HN 0.383 nan 8.370 nan 0.000 0.525 474 Y N -0.872 119.455 120.300 0.044 0.000 2.563 474 Y HA 0.083 4.633 4.550 -0.000 0.000 0.250 474 Y C 0.581 176.508 175.900 0.045 0.000 1.126 474 Y CA -0.412 57.702 58.100 0.023 0.000 1.231 474 Y CB 0.888 39.348 38.460 0.000 0.000 1.288 474 Y HN -0.222 nan 8.280 nan 0.000 0.537 475 V N -1.874 118.147 119.914 0.178 0.000 2.881 475 V HA 0.766 4.886 4.120 -0.000 0.000 0.316 475 V C -0.619 175.537 176.094 0.103 0.000 1.070 475 V CA -1.204 61.181 62.300 0.143 0.000 0.976 475 V CB 2.064 33.968 31.823 0.135 0.000 1.038 475 V HN -0.244 nan 8.190 nan 0.000 0.446 476 V N 4.427 124.403 119.914 0.103 0.000 2.628 476 V HA 0.621 4.741 4.120 -0.000 0.000 0.306 476 V C -0.170 175.976 176.094 0.086 0.000 1.045 476 V CA -0.749 61.603 62.300 0.086 0.000 0.905 476 V CB 1.751 33.624 31.823 0.084 0.000 0.997 476 V HN 1.043 nan 8.190 nan 0.000 0.436 477 I N 3.360 123.976 120.570 0.077 0.000 2.392 477 I HA 0.617 4.787 4.170 -0.000 0.000 0.295 477 I C -0.557 175.613 176.117 0.088 0.000 0.985 477 I CA -0.490 60.857 61.300 0.078 0.000 1.221 477 I CB 1.225 39.266 38.000 0.069 0.000 1.366 477 I HN 0.653 nan 8.210 nan 0.000 0.467 478 K N 6.345 126.801 120.400 0.093 0.000 2.425 478 K HA 0.242 4.562 4.320 -0.000 0.000 0.259 478 K C -1.416 175.275 176.600 0.152 0.000 0.978 478 K CA -0.690 55.657 56.287 0.101 0.000 0.883 478 K CB 1.052 33.593 32.500 0.068 0.000 1.110 478 K HN 0.678 nan 8.250 nan 0.000 0.436 479 Y N 5.692 126.002 120.300 0.018 0.000 2.377 479 Y HA 0.256 4.806 4.550 -0.000 0.000 0.330 479 Y C -1.258 174.648 175.900 0.010 0.000 1.108 479 Y CA -0.526 57.582 58.100 0.013 0.000 1.308 479 Y CB 0.419 38.887 38.460 0.013 0.000 1.216 479 Y HN 0.456 nan 8.280 nan 0.000 0.518 480 L N 7.525 128.814 121.223 0.111 0.000 2.325 480 L HA 0.376 4.716 4.340 -0.000 0.000 0.281 480 L C -0.780 175.997 176.870 -0.154 0.000 1.004 480 L CA -0.751 54.015 54.840 -0.124 0.000 0.823 480 L CB 1.540 43.595 42.059 -0.007 0.000 1.236 480 L HN 0.709 nan 8.230 nan 0.000 0.415 481 C N 5.112 124.190 119.300 -0.370 0.000 2.239 481 C HA 0.619 5.079 4.460 -0.000 0.000 0.323 481 C C 0.146 175.095 174.990 -0.068 0.000 1.205 481 C CA -0.397 58.531 59.018 -0.151 0.000 1.584 481 C CB 0.019 27.619 27.740 -0.233 0.000 2.201 481 C HN 0.572 nan 8.230 nan 0.000 0.475 482 V N 7.046 126.958 119.914 -0.003 0.000 2.350 482 V HA 0.551 4.671 4.120 -0.000 0.000 0.276 482 V C 0.898 176.995 176.094 0.004 0.000 1.028 482 V CA -0.331 61.965 62.300 -0.006 0.000 0.860 482 V CB 0.952 32.778 31.823 0.004 0.000 0.990 482 V HN 1.057 nan 8.190 nan 0.000 0.453 483 A N 4.810 127.627 122.820 -0.005 0.000 2.462 483 A HA 0.512 4.832 4.320 -0.000 0.000 0.243 483 A C 0.327 177.912 177.584 0.002 0.000 1.076 483 A CA 0.067 52.104 52.037 -0.000 0.000 0.773 483 A CB 0.712 19.709 19.000 -0.006 0.000 1.010 483 A HN 0.763 nan 8.150 nan 0.000 0.493 484 V N 0.000 119.917 119.914 0.005 0.000 2.409 484 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 484 V CA 0.000 62.303 62.300 0.004 0.000 1.235 484 V CB 0.000 31.827 31.823 0.006 0.000 1.184 484 V HN 0.000 nan 8.190 nan 0.000 0.556