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 3fku_1_K DATA FIRST_RESID 4 DATA SEQUENCE EDQICIGYHA NNSTEQVDTI MEKNVTVTHA QDILEKKHNG KLcDLDGVKP DATA SEQUENCE LILRDcSVAG WLLGNPMcDE FINVPEWSYI VEKANPVNDL cYPGDFNDYE DATA SEQUENCE ELKHLLSRIN HFEKIQIIPK SSWSSHEASL GVSSAcPYQG KSSFFRNVVW DATA SEQUENCE LIKKNSTYPT IKRSYNNTNQ EDLLVLWGIH HPNDAAEQTK LYQNPTTYIS DATA SEQUENCE VGTSTLNQRL VPRIATRSKV NGQSGRMEFF WTILKPNDAI NFESNGNFIA DATA SEQUENCE PEYAYKIVKK GDSTIMKSEL EYGNcNTKcQ TPMGAINSSM PFHNIHPLTI DATA SEQUENCE GEcPKYVKSN RLVLATGLRN SPQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.600 176.600 -0.000 0.000 1.382 4 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 4 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 5 D N 1.374 121.775 120.400 0.000 0.000 2.228 5 D HA 0.367 5.007 4.640 -0.000 0.000 0.247 5 D C -0.318 175.983 176.300 0.001 0.000 0.995 5 D CA -0.011 53.990 54.000 0.000 0.000 0.903 5 D CB 1.392 42.193 40.800 0.001 0.000 1.205 5 D HN 0.218 nan 8.370 nan 0.000 0.459 6 Q N -0.044 119.757 119.800 0.001 0.000 2.352 6 Q HA 0.493 4.833 4.340 -0.000 0.000 0.270 6 Q C -1.719 174.282 176.000 0.002 0.000 1.006 6 Q CA -0.786 55.017 55.803 0.002 0.000 0.880 6 Q CB 1.496 30.235 28.738 0.001 0.000 1.392 6 Q HN 0.508 nan 8.270 nan 0.000 0.401 7 I N 2.582 123.154 120.570 0.003 0.000 2.339 7 I HA 0.478 4.648 4.170 -0.000 0.000 0.290 7 I C -0.945 175.176 176.117 0.006 0.000 0.994 7 I CA -0.687 60.615 61.300 0.004 0.000 1.191 7 I CB 0.748 38.751 38.000 0.005 0.000 1.343 7 I HN 0.913 nan 8.210 nan 0.000 0.458 8 C N 7.310 126.614 119.300 0.006 0.000 2.335 8 C HA 0.591 5.051 4.460 -0.000 0.000 0.363 8 C C -0.083 174.915 174.990 0.014 0.000 1.198 8 C CA -0.542 58.480 59.018 0.008 0.000 2.279 8 C CB 1.177 28.918 27.740 0.001 0.000 2.334 8 C HN 0.526 nan 8.230 nan 0.000 0.559 9 I N 1.740 122.323 120.570 0.021 0.000 2.498 9 I HA 0.638 4.808 4.170 -0.000 0.000 0.290 9 I C 0.437 176.583 176.117 0.048 0.000 1.032 9 I CA 0.423 61.744 61.300 0.035 0.000 1.073 9 I CB 1.220 39.244 38.000 0.040 0.000 1.251 9 I HN 0.916 nan 8.210 nan 0.000 0.426 10 G N 5.269 114.106 108.800 0.062 0.000 2.634 10 G HA2 0.616 4.576 3.960 -0.000 0.000 0.309 10 G HA3 0.616 4.576 3.960 -0.000 0.000 0.309 10 G C -1.851 173.141 174.900 0.152 0.000 1.299 10 G CA -0.341 44.801 45.100 0.071 0.000 0.798 10 G HN 0.514 nan 8.290 nan 0.000 0.490 11 Y N -1.920 118.410 120.300 0.050 0.000 2.965 11 Y HA 0.843 5.393 4.550 -0.000 0.000 0.310 11 Y C -0.649 175.328 175.900 0.128 0.000 1.480 11 Y CA -1.408 56.739 58.100 0.079 0.000 1.094 11 Y CB 0.923 39.423 38.460 0.066 0.000 1.377 11 Y HN 0.729 nan 8.280 nan 0.000 0.514 12 H N 0.907 120.156 119.070 0.298 0.000 2.479 12 H HA 0.851 5.406 4.556 -0.000 0.000 0.335 12 H C -1.216 174.223 175.328 0.185 0.000 1.142 12 H CA -0.205 55.942 56.048 0.165 0.000 1.234 12 H CB 1.443 31.313 29.762 0.179 0.000 1.503 12 H HN 1.030 nan 8.280 nan 0.000 0.510 13 A N 3.994 126.544 122.820 -0.451 0.000 2.606 13 A HA 0.584 4.904 4.320 -0.000 0.000 0.293 13 A C -1.323 175.962 177.584 -0.497 0.000 1.082 13 A CA -0.547 51.274 52.037 -0.361 0.000 0.685 13 A CB 1.546 20.456 19.000 -0.150 0.000 1.284 13 A HN 0.984 nan 8.150 nan 0.000 0.408 14 N N -0.391 118.122 118.700 -0.311 0.000 3.308 14 N HA 0.211 4.951 4.740 -0.000 0.000 0.276 14 N C -1.067 174.364 175.510 -0.132 0.000 1.533 14 N CA -0.766 52.151 53.050 -0.222 0.000 0.878 14 N CB 0.053 38.400 38.487 -0.233 0.000 1.566 14 N HN 0.249 nan 8.380 nan 0.000 0.546 15 N N -0.522 118.123 118.700 -0.092 0.000 2.471 15 N HA 0.017 4.757 4.740 -0.000 0.000 0.205 15 N C -0.294 175.173 175.510 -0.070 0.000 1.251 15 N CA 0.157 53.167 53.050 -0.067 0.000 0.843 15 N CB -0.471 37.990 38.487 -0.044 0.000 1.044 15 N HN 0.535 nan 8.380 nan 0.000 0.461 16 S N -0.530 115.111 115.700 -0.099 0.000 2.525 16 S HA 0.026 4.495 4.470 -0.000 0.000 0.285 16 S C 1.329 175.890 174.600 -0.066 0.000 1.283 16 S CA 0.056 58.196 58.200 -0.099 0.000 1.072 16 S CB 0.529 63.640 63.200 -0.149 0.000 0.867 16 S HN 0.273 nan 8.310 nan 0.000 0.492 17 T N 3.101 117.625 114.554 -0.050 0.000 3.022 17 T HA 0.109 4.459 4.350 -0.000 0.000 0.250 17 T C 0.487 175.169 174.700 -0.030 0.000 1.060 17 T CA -0.066 62.012 62.100 -0.036 0.000 1.013 17 T CB -0.116 68.735 68.868 -0.029 0.000 0.982 17 T HN 0.862 nan 8.240 nan 0.000 0.508 18 E N 2.121 122.302 120.200 -0.032 0.000 2.301 18 E HA 0.314 4.664 4.350 -0.000 0.000 0.275 18 E C -0.733 175.855 176.600 -0.021 0.000 1.030 18 E CA -0.713 55.673 56.400 -0.024 0.000 0.852 18 E CB 0.767 30.455 29.700 -0.019 0.000 1.060 18 E HN 0.505 nan 8.360 nan 0.000 0.401 19 Q N 1.101 120.890 119.800 -0.017 0.000 2.356 19 Q HA 0.554 4.894 4.340 -0.000 0.000 0.270 19 Q C -0.455 175.536 176.000 -0.015 0.000 1.058 19 Q CA -1.136 54.658 55.803 -0.015 0.000 0.802 19 Q CB 2.118 30.846 28.738 -0.016 0.000 1.303 19 Q HN 0.529 nan 8.270 nan 0.000 0.444 20 V N -1.580 118.327 119.914 -0.013 0.000 2.994 20 V HA 0.673 4.793 4.120 -0.000 0.000 0.318 20 V C -1.006 175.077 176.094 -0.018 0.000 1.085 20 V CA -0.716 61.575 62.300 -0.015 0.000 0.998 20 V CB 1.973 33.790 31.823 -0.009 0.000 1.063 20 V HN 0.790 nan 8.190 nan 0.000 0.447 21 D N 0.907 121.293 120.400 -0.024 0.000 2.481 21 D HA 0.730 5.370 4.640 -0.000 0.000 0.244 21 D C 0.056 176.341 176.300 -0.025 0.000 1.057 21 D CA 0.046 54.031 54.000 -0.025 0.000 0.848 21 D CB 2.152 42.934 40.800 -0.030 0.000 1.388 21 D HN 1.127 nan 8.370 nan 0.000 0.475 22 T N -1.229 113.312 114.554 -0.022 0.000 2.807 22 T HA 0.357 4.707 4.350 -0.000 0.000 0.277 22 T C 1.045 175.732 174.700 -0.021 0.000 1.006 22 T CA -0.652 61.435 62.100 -0.021 0.000 1.006 22 T CB 0.840 69.697 68.868 -0.018 0.000 1.274 22 T HN 0.112 nan 8.240 nan 0.000 0.569 23 I N 0.069 120.627 120.570 -0.019 0.000 2.286 23 I HA 0.026 4.196 4.170 -0.000 0.000 0.245 23 I C 2.235 178.342 176.117 -0.016 0.000 1.104 23 I CA 1.500 62.789 61.300 -0.018 0.000 1.397 23 I CB -0.597 37.393 38.000 -0.016 0.000 1.072 23 I HN 0.713 nan 8.210 nan 0.000 0.417 24 M N -0.589 119.002 119.600 -0.015 0.000 2.325 24 M HA -0.011 4.469 4.480 -0.000 0.000 0.265 24 M C 0.132 176.424 176.300 -0.013 0.000 1.094 24 M CA 0.817 56.109 55.300 -0.013 0.000 1.161 24 M CB 0.107 32.700 32.600 -0.012 0.000 1.358 24 M HN -0.023 nan 8.290 nan 0.000 0.446 25 E N 0.806 120.998 120.200 -0.014 0.000 2.183 25 E HA 0.370 4.719 4.350 -0.000 0.000 0.271 25 E C -0.871 175.720 176.600 -0.015 0.000 0.919 25 E CA -0.426 55.966 56.400 -0.014 0.000 0.781 25 E CB 2.295 31.987 29.700 -0.013 0.000 1.140 25 E HN -0.029 nan 8.360 nan 0.000 0.402 26 K N 2.033 122.425 120.400 -0.015 0.000 2.259 26 K HA 0.300 4.620 4.320 -0.000 0.000 0.252 26 K C -0.928 175.662 176.600 -0.015 0.000 0.936 26 K CA -0.598 55.679 56.287 -0.017 0.000 0.810 26 K CB 0.771 33.261 32.500 -0.017 0.000 1.143 26 K HN 0.434 nan 8.250 nan 0.000 0.427 27 N N 1.053 119.743 118.700 -0.017 0.000 2.699 27 N HA -0.140 4.600 4.740 -0.000 0.000 0.257 27 N C -1.402 174.100 175.510 -0.014 0.000 1.077 27 N CA 0.506 53.547 53.050 -0.015 0.000 0.702 27 N CB -1.188 37.291 38.487 -0.014 0.000 0.886 27 N HN 0.232 nan 8.380 nan 0.000 0.549 28 V N 1.090 120.996 119.914 -0.013 0.000 2.368 28 V HA 0.193 4.313 4.120 -0.000 0.000 0.266 28 V C 0.915 177.002 176.094 -0.011 0.000 1.045 28 V CA -0.347 61.947 62.300 -0.011 0.000 0.899 28 V CB 1.462 33.278 31.823 -0.012 0.000 1.006 28 V HN 0.283 nan 8.190 nan 0.000 0.470 29 T N 5.816 120.363 114.554 -0.011 0.000 2.799 29 T HA 0.374 4.724 4.350 -0.000 0.000 0.296 29 T C 0.056 174.749 174.700 -0.011 0.000 0.947 29 T CA -0.021 62.071 62.100 -0.014 0.000 1.141 29 T CB 0.784 69.641 68.868 -0.018 0.000 0.891 29 T HN 0.693 nan 8.240 nan 0.000 0.533 30 V N 1.364 121.271 119.914 -0.012 0.000 2.919 30 V HA 0.652 4.772 4.120 -0.000 0.000 0.316 30 V C 1.261 177.340 176.094 -0.025 0.000 1.077 30 V CA -0.469 61.832 62.300 0.001 0.000 0.977 30 V CB 1.438 33.273 31.823 0.020 0.000 1.039 30 V HN 0.824 nan 8.190 nan 0.000 0.441 31 T N -0.476 114.072 114.554 -0.009 0.000 2.857 31 T HA 0.079 4.428 4.350 -0.000 0.000 0.266 31 T C 0.515 174.971 174.700 -0.406 0.000 1.048 31 T CA 1.444 63.454 62.100 -0.150 0.000 1.139 31 T CB -0.561 68.312 68.868 0.009 0.000 0.874 31 T HN 0.905 nan 8.240 nan 0.000 0.455 32 H N 0.116 119.214 119.070 0.047 0.000 2.806 32 H HA 0.808 5.364 4.556 -0.000 0.000 0.367 32 H C -0.428 174.913 175.328 0.022 0.000 1.136 32 H CA -0.354 55.717 56.048 0.039 0.000 1.178 32 H CB 1.982 31.773 29.762 0.048 0.000 1.718 32 H HN 0.491 nan 8.280 nan 0.000 0.540 33 A N 1.693 124.587 122.820 0.122 0.000 2.564 33 A HA 0.714 5.034 4.320 -0.000 0.000 0.288 33 A C -1.436 176.186 177.584 0.062 0.000 1.164 33 A CA -0.772 51.308 52.037 0.071 0.000 0.712 33 A CB 2.134 21.154 19.000 0.033 0.000 1.303 33 A HN 0.548 nan 8.150 nan 0.000 0.418 34 Q N 0.768 120.592 119.800 0.041 0.000 2.374 34 Q HA 0.431 4.771 4.340 -0.000 0.000 0.250 34 Q C -1.555 174.460 176.000 0.025 0.000 0.918 34 Q CA -0.170 55.655 55.803 0.036 0.000 0.778 34 Q CB 1.158 29.919 28.738 0.039 0.000 1.328 34 Q HN 0.747 nan 8.270 nan 0.000 0.445 35 D N 2.576 122.989 120.400 0.021 0.000 2.472 35 D HA 0.119 4.759 4.640 -0.000 0.000 0.237 35 D C 0.457 176.777 176.300 0.034 0.000 1.141 35 D CA 0.608 54.617 54.000 0.015 0.000 0.875 35 D CB 0.650 41.459 40.800 0.014 0.000 1.192 35 D HN 0.657 nan 8.370 nan 0.000 0.450 36 I N 0.937 121.527 120.570 0.033 0.000 3.491 36 I HA 0.387 4.557 4.170 -0.000 0.000 0.332 36 I C -1.144 175.060 176.117 0.145 0.000 1.565 36 I CA -0.587 60.771 61.300 0.097 0.000 1.050 36 I CB 0.370 38.438 38.000 0.114 0.000 1.348 36 I HN 0.081 nan 8.210 nan 0.000 0.506 37 L N 1.556 122.832 121.223 0.087 0.000 2.482 37 L HA 0.549 4.889 4.340 -0.000 0.000 0.269 37 L C -0.549 176.377 176.870 0.093 0.000 0.967 37 L CA -0.248 54.651 54.840 0.098 0.000 0.851 37 L CB 1.926 43.983 42.059 -0.004 0.000 1.242 37 L HN 0.233 nan 8.230 nan 0.000 0.404 38 E N 3.494 123.779 120.200 0.142 0.000 2.316 38 E HA 0.267 4.617 4.350 -0.000 0.000 0.275 38 E C -0.202 176.469 176.600 0.118 0.000 1.029 38 E CA 0.385 56.855 56.400 0.116 0.000 0.871 38 E CB 0.941 30.714 29.700 0.122 0.000 1.022 38 E HN 0.578 nan 8.360 nan 0.000 0.418 39 K N 3.012 123.450 120.400 0.064 0.000 2.402 39 K HA 0.220 4.540 4.320 -0.000 0.000 0.204 39 K C -0.238 176.365 176.600 0.006 0.000 1.056 39 K CA -0.092 56.223 56.287 0.047 0.000 1.069 39 K CB 0.743 33.251 32.500 0.014 0.000 0.888 39 K HN 0.216 nan 8.250 nan 0.000 0.546 40 K N 1.183 121.579 120.400 -0.008 0.000 2.259 40 K HA 0.243 4.563 4.320 -0.000 0.000 0.252 40 K C -1.009 175.569 176.600 -0.037 0.000 0.936 40 K CA -0.747 55.489 56.287 -0.085 0.000 0.810 40 K CB 1.234 33.695 32.500 -0.065 0.000 1.143 40 K HN 0.086 nan 8.250 nan 0.000 0.427 41 H N -0.610 118.462 119.070 0.003 0.000 2.894 41 H HA 0.334 4.890 4.556 -0.000 0.000 0.368 41 H C -0.047 175.272 175.328 -0.016 0.000 1.181 41 H CA -1.173 54.866 56.048 -0.014 0.000 1.146 41 H CB 0.743 30.496 29.762 -0.015 0.000 1.839 41 H HN 0.517 nan 8.280 nan 0.000 0.557 42 N N -0.021 118.818 118.700 0.232 0.000 2.336 42 N HA 0.093 4.833 4.740 -0.000 0.000 0.189 42 N C 1.035 176.636 175.510 0.151 0.000 1.113 42 N CA 0.330 53.465 53.050 0.141 0.000 0.858 42 N CB -0.044 38.471 38.487 0.047 0.000 0.970 42 N HN 1.167 nan 8.380 nan 0.000 0.471 43 G N 0.081 108.997 108.800 0.193 0.000 2.179 43 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.257 43 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.257 43 G C -0.278 174.595 174.900 -0.045 0.000 1.010 43 G CA 0.678 45.781 45.100 0.005 0.000 0.736 43 G HN 0.535 nan 8.290 nan 0.000 0.513 44 K N -1.000 119.371 120.400 -0.048 0.000 2.400 44 K HA 0.741 5.061 4.320 -0.000 0.000 0.246 44 K C 0.037 176.618 176.600 -0.032 0.000 0.995 44 K CA -1.038 55.221 56.287 -0.047 0.000 0.840 44 K CB 1.645 34.106 32.500 -0.063 0.000 1.293 44 K HN 0.080 nan 8.250 nan 0.000 0.445 45 L N 1.849 123.077 121.223 0.008 0.000 2.282 45 L HA 0.473 4.813 4.340 -0.000 0.000 0.288 45 L C -0.612 176.333 176.870 0.125 0.000 1.033 45 L CA -0.855 54.052 54.840 0.112 0.000 0.807 45 L CB 1.016 43.182 42.059 0.178 0.000 1.209 45 L HN 0.624 nan 8.230 nan 0.000 0.423 46 c N 0.466 119.176 118.600 0.182 0.000 2.771 46 c HA 0.394 4.964 4.570 -0.000 0.000 0.333 46 c C -0.064 174.190 174.090 0.273 0.000 1.267 46 c CA -0.974 55.437 56.329 0.136 0.000 1.721 46 c CB 1.834 44.370 42.510 0.043 0.000 2.222 46 c HN 0.665 nan 8.230 nan 0.000 0.485 47 D N 1.101 121.637 120.400 0.227 0.000 2.455 47 D HA 0.314 4.954 4.640 -0.000 0.000 0.241 47 D C -0.454 175.948 176.300 0.171 0.000 1.138 47 D CA 0.157 54.273 54.000 0.193 0.000 0.877 47 D CB 0.401 41.286 40.800 0.142 0.000 1.187 47 D HN 0.268 nan 8.370 nan 0.000 0.451 48 L N 3.813 125.149 121.223 0.188 0.000 2.259 48 L HA 0.184 4.524 4.340 -0.000 0.000 0.288 48 L C -0.214 176.707 176.870 0.086 0.000 1.051 48 L CA -0.160 54.770 54.840 0.149 0.000 0.824 48 L CB 0.048 42.235 42.059 0.213 0.000 1.206 48 L HN 0.421 nan 8.230 nan 0.000 0.429 49 D N 4.667 125.101 120.400 0.057 0.000 2.686 49 D HA -0.216 4.424 4.640 -0.000 0.000 0.235 49 D C 0.969 177.287 176.300 0.031 0.000 1.160 49 D CA 1.163 55.183 54.000 0.034 0.000 0.645 49 D CB -0.627 40.187 40.800 0.023 0.000 1.039 49 D HN 1.152 nan 8.370 nan 0.000 0.423 50 G N -1.037 107.788 108.800 0.042 0.000 2.246 50 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.273 50 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.273 50 G C 0.116 175.033 174.900 0.028 0.000 1.055 50 G CA 0.218 45.340 45.100 0.037 0.000 0.851 50 G HN 0.589 nan 8.290 nan 0.000 0.500 51 V N 0.520 120.456 119.914 0.038 0.000 2.445 51 V HA 0.330 4.450 4.120 -0.000 0.000 0.283 51 V C 0.612 176.711 176.094 0.007 0.000 1.014 51 V CA -1.049 61.257 62.300 0.010 0.000 0.852 51 V CB 1.627 33.447 31.823 -0.004 0.000 1.021 51 V HN 0.470 nan 8.190 nan 0.000 0.435 52 K N 7.091 127.473 120.400 -0.030 0.000 2.485 52 K HA 0.196 4.515 4.320 -0.000 0.000 0.277 52 K C -2.051 174.430 176.600 -0.198 0.000 0.990 52 K CA -0.836 55.385 56.287 -0.111 0.000 0.994 52 K CB 0.917 33.288 32.500 -0.216 0.000 0.906 52 K HN 0.378 nan 8.250 nan 0.000 0.488 53 P HA 0.019 nan 4.420 nan 0.000 0.289 53 P C -0.959 176.077 177.300 -0.440 0.000 1.299 53 P CA -0.417 62.309 63.100 -0.624 0.000 0.766 53 P CB 0.482 31.423 31.700 -1.266 0.000 1.226 54 L N 0.610 121.520 121.223 -0.522 0.000 2.335 54 L HA 0.388 4.728 4.340 -0.000 0.000 0.268 54 L C -0.271 176.280 176.870 -0.532 0.000 1.037 54 L CA -0.447 54.074 54.840 -0.532 0.000 0.895 54 L CB -0.757 40.813 42.059 -0.815 0.000 1.266 54 L HN 0.141 nan 8.230 nan 0.000 0.439 55 I N 5.537 125.898 120.570 -0.349 0.000 2.406 55 I HA 0.025 4.195 4.170 -0.000 0.000 0.293 55 I C 1.139 177.090 176.117 -0.276 0.000 1.101 55 I CA 0.064 61.212 61.300 -0.253 0.000 1.334 55 I CB 0.687 38.620 38.000 -0.112 0.000 1.421 55 I HN 0.623 nan 8.210 nan 0.000 0.513 56 L N 6.452 127.386 121.223 -0.481 0.000 2.622 56 L HA 0.004 4.344 4.340 -0.000 0.000 0.233 56 L C 1.590 178.363 176.870 -0.162 0.000 1.156 56 L CA 0.392 54.818 54.840 -0.690 0.000 0.866 56 L CB -0.638 41.009 42.059 -0.688 0.000 0.980 56 L HN 0.775 nan 8.230 nan 0.000 0.448 57 R N -0.222 120.258 120.500 -0.032 0.000 3.950 57 R HA -0.274 4.065 4.340 -0.000 0.000 0.351 57 R C 0.275 176.585 176.300 0.016 0.000 0.245 57 R CA 1.880 58.005 56.100 0.042 0.000 1.155 57 R CB -1.153 29.228 30.300 0.135 0.000 0.980 57 R HN 0.179 nan 8.270 nan 0.000 0.569 58 D N 0.678 121.109 120.400 0.052 0.000 2.587 58 D HA 0.278 4.918 4.640 -0.000 0.000 0.233 58 D C -0.472 175.852 176.300 0.041 0.000 1.213 58 D CA 0.140 54.161 54.000 0.034 0.000 0.827 58 D CB -0.138 40.683 40.800 0.036 0.000 1.006 58 D HN 0.181 nan 8.370 nan 0.000 0.490 59 c N -0.423 118.190 118.600 0.022 0.000 2.470 59 c HA 0.602 5.172 4.570 -0.000 0.000 0.341 59 c C 0.854 174.922 174.090 -0.037 0.000 1.190 59 c CA -0.774 55.563 56.329 0.014 0.000 1.904 59 c CB 1.762 44.286 42.510 0.024 0.000 2.354 59 c HN 0.214 nan 8.230 nan 0.000 0.509 60 S N 0.297 115.995 115.700 -0.002 0.000 2.693 60 S HA 0.367 4.837 4.470 -0.000 0.000 0.276 60 S C 0.979 175.590 174.600 0.018 0.000 1.192 60 S CA -0.449 57.749 58.200 -0.003 0.000 0.994 60 S CB 0.873 64.077 63.200 0.007 0.000 1.012 60 S HN 0.499 nan 8.310 nan 0.000 0.550 61 V N 2.821 122.761 119.914 0.044 0.000 2.343 61 V HA -0.103 4.017 4.120 -0.000 0.000 0.247 61 V C 2.842 178.998 176.094 0.104 0.000 1.051 61 V CA 2.262 64.635 62.300 0.122 0.000 1.036 61 V CB -1.673 30.179 31.823 0.048 0.000 0.654 61 V HN 0.930 nan 8.190 nan 0.000 0.451 62 A N 0.881 123.708 122.820 0.012 0.000 1.873 62 A HA -0.170 4.149 4.320 -0.000 0.000 0.218 62 A C 2.243 179.817 177.584 -0.018 0.000 1.193 62 A CA 2.077 54.050 52.037 -0.106 0.000 0.629 62 A CB -1.298 17.542 19.000 -0.268 0.000 0.826 62 A HN 0.595 nan 8.150 nan 0.000 0.447 63 G N -3.174 105.658 108.800 0.054 0.000 2.990 63 G HA2 0.059 4.019 3.960 -0.000 0.000 0.206 63 G HA3 0.059 4.019 3.960 -0.000 0.000 0.206 63 G C 0.854 175.880 174.900 0.210 0.000 1.169 63 G CA 0.865 46.052 45.100 0.145 0.000 0.819 63 G HN 0.757 nan 8.290 nan 0.000 0.517 64 W N -0.153 121.128 121.300 -0.031 0.000 3.412 64 W HA 0.295 4.955 4.660 -0.000 0.000 0.236 64 W C 1.783 178.304 176.519 0.003 0.000 1.030 64 W CA 0.107 57.436 57.345 -0.027 0.000 1.850 64 W CB -0.312 29.050 29.460 -0.163 0.000 0.979 64 W HN 0.005 nan 8.180 nan 0.000 0.716 65 L N 1.216 122.144 121.223 -0.492 0.000 2.043 65 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 65 L C 2.337 179.101 176.870 -0.176 0.000 1.075 65 L CA 1.536 56.026 54.840 -0.582 0.000 0.752 65 L CB -0.943 40.848 42.059 -0.447 0.000 0.891 65 L HN 0.076 nan 8.230 nan 0.000 0.432 66 L N -0.541 120.596 121.223 -0.144 0.000 2.418 66 L HA 0.116 4.456 4.340 -0.000 0.000 0.218 66 L C 1.058 177.925 176.870 -0.005 0.000 1.125 66 L CA 0.419 55.148 54.840 -0.185 0.000 0.835 66 L CB -0.554 41.171 42.059 -0.556 0.000 0.953 66 L HN 0.483 nan 8.230 nan 0.000 0.454 67 G N 2.049 110.888 108.800 0.066 0.000 2.473 67 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.289 67 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.289 67 G C -0.058 174.933 174.900 0.151 0.000 1.084 67 G CA -0.112 45.054 45.100 0.110 0.000 1.215 67 G HN 0.365 nan 8.290 nan 0.000 0.527 68 N N 1.077 119.889 118.700 0.187 0.000 2.412 68 N HA 0.145 4.885 4.740 -0.000 0.000 0.258 68 N C -0.181 175.311 175.510 -0.030 0.000 1.236 68 N CA -1.296 51.757 53.050 0.006 0.000 0.882 68 N CB 0.989 39.510 38.487 0.057 0.000 1.066 68 N HN 0.124 nan 8.380 nan 0.000 0.465 69 P HA -0.189 nan 4.420 nan 0.000 0.216 69 P C 1.636 178.921 177.300 -0.025 0.000 1.154 69 P CA 1.682 64.687 63.100 -0.160 0.000 0.865 69 P CB 0.110 31.700 31.700 -0.184 0.000 0.789 70 M N -1.851 117.774 119.600 0.041 0.000 2.202 70 M HA -0.131 4.349 4.480 -0.000 0.000 0.262 70 M C 1.247 177.600 176.300 0.087 0.000 1.063 70 M CA 1.380 56.731 55.300 0.084 0.000 1.097 70 M CB -1.533 31.109 32.600 0.070 0.000 1.382 70 M HN 0.004 nan 8.290 nan 0.000 0.413 71 c N 1.143 119.814 118.600 0.117 0.000 2.396 71 c HA 0.087 4.657 4.570 -0.000 0.000 0.334 71 c C 1.579 175.776 174.090 0.179 0.000 1.313 71 c CA -0.654 55.808 56.329 0.220 0.000 1.719 71 c CB -1.704 41.007 42.510 0.334 0.000 1.893 71 c HN 0.437 nan 8.230 nan 0.000 0.589 72 D N 2.082 122.514 120.400 0.053 0.000 2.218 72 D HA -0.150 4.490 4.640 -0.000 0.000 0.204 72 D C 2.058 178.330 176.300 -0.047 0.000 0.976 72 D CA 1.147 55.153 54.000 0.011 0.000 0.853 72 D CB -0.182 40.600 40.800 -0.030 0.000 0.939 72 D HN 0.770 nan 8.370 nan 0.000 0.481 73 E N -0.293 119.792 120.200 -0.192 0.000 2.501 73 E HA -0.164 4.186 4.350 -0.000 0.000 0.203 73 E C 0.504 176.717 176.600 -0.645 0.000 1.072 73 E CA 0.737 56.879 56.400 -0.430 0.000 0.885 73 E CB -0.434 28.912 29.700 -0.590 0.000 0.813 73 E HN 0.306 nan 8.360 nan 0.000 0.556 74 F N 0.539 120.516 119.950 0.046 0.000 2.735 74 F HA 0.327 4.854 4.527 -0.000 0.000 0.308 74 F C 1.499 177.452 175.800 0.254 0.000 1.112 74 F CA -0.837 57.219 58.000 0.094 0.000 1.235 74 F CB 0.111 39.084 39.000 -0.046 0.000 1.027 74 F HN -0.030 nan 8.300 nan 0.000 0.528 75 I N -1.220 119.503 120.570 0.254 0.000 2.236 75 I HA -0.236 3.934 4.170 -0.000 0.000 0.249 75 I C 0.348 176.599 176.117 0.223 0.000 1.102 75 I CA 1.643 63.055 61.300 0.187 0.000 1.365 75 I CB -0.273 37.752 38.000 0.042 0.000 1.051 75 I HN 0.131 nan 8.210 nan 0.000 0.420 76 N N 1.184 120.019 118.700 0.225 0.000 2.690 76 N HA 0.334 5.074 4.740 -0.000 0.000 0.255 76 N C -0.999 174.682 175.510 0.284 0.000 1.195 76 N CA -0.455 52.737 53.050 0.237 0.000 0.790 76 N CB 1.543 40.115 38.487 0.141 0.000 1.216 76 N HN 0.245 nan 8.380 nan 0.000 0.528 77 V N 2.074 122.237 119.914 0.416 0.000 2.439 77 V HA 0.800 4.920 4.120 -0.000 0.000 0.282 77 V C -2.158 174.203 176.094 0.444 0.000 1.039 77 V CA -1.574 60.965 62.300 0.399 0.000 0.913 77 V CB 1.118 33.194 31.823 0.422 0.000 0.983 77 V HN 0.359 nan 8.190 nan 0.000 0.460 78 P HA 0.264 nan 4.420 nan 0.000 0.276 78 P C -0.268 177.016 177.300 -0.026 0.000 1.261 78 P CA -0.354 62.803 63.100 0.094 0.000 0.800 78 P CB 0.627 32.328 31.700 0.001 0.000 1.066 79 E N 0.818 120.633 120.200 -0.642 0.000 2.442 79 E HA 0.154 4.504 4.350 -0.000 0.000 0.260 79 E C -0.813 175.694 176.600 -0.155 0.000 1.148 79 E CA -0.336 55.703 56.400 -0.601 0.000 0.976 79 E CB 0.149 29.379 29.700 -0.783 0.000 0.967 79 E HN 0.524 nan 8.360 nan 0.000 0.454 80 W N 0.586 121.788 121.300 -0.163 0.000 3.032 80 W HA 0.554 5.214 4.660 -0.000 0.000 0.341 80 W C 0.575 177.014 176.519 -0.134 0.000 1.202 80 W CA -0.483 56.757 57.345 -0.176 0.000 1.132 80 W CB 0.904 30.237 29.460 -0.212 0.000 1.465 80 W HN 0.439 nan 8.180 nan 0.000 0.576 81 S N 0.039 115.839 115.700 0.167 0.000 2.384 81 S HA 0.252 4.722 4.470 -0.000 0.000 0.217 81 S C -0.358 174.467 174.600 0.374 0.000 1.041 81 S CA 1.064 59.370 58.200 0.177 0.000 0.948 81 S CB -0.446 62.859 63.200 0.175 0.000 0.872 81 S HN 0.700 nan 8.310 nan 0.000 0.512 82 Y N -0.921 119.506 120.300 0.213 0.000 2.597 82 Y HA 0.759 5.309 4.550 -0.000 0.000 0.340 82 Y C -1.196 174.630 175.900 -0.123 0.000 1.097 82 Y CA -1.676 56.481 58.100 0.095 0.000 1.037 82 Y CB 0.588 39.057 38.460 0.015 0.000 1.305 82 Y HN 0.004 nan 8.280 nan 0.000 0.463 83 I N 2.212 122.684 120.570 -0.164 0.000 2.437 83 I HA 0.541 4.711 4.170 -0.000 0.000 0.298 83 I C -0.826 175.179 176.117 -0.186 0.000 0.984 83 I CA -1.140 59.905 61.300 -0.425 0.000 1.214 83 I CB 1.882 39.553 38.000 -0.549 0.000 1.365 83 I HN 0.508 nan 8.210 nan 0.000 0.469 84 V N 5.112 124.871 119.914 -0.259 0.000 2.325 84 V HA 0.308 4.428 4.120 -0.000 0.000 0.280 84 V C -0.152 175.830 176.094 -0.187 0.000 1.016 84 V CA -0.654 61.565 62.300 -0.134 0.000 0.818 84 V CB 1.047 32.832 31.823 -0.064 0.000 1.019 84 V HN 0.693 nan 8.190 nan 0.000 0.434 85 E N 3.012 123.121 120.200 -0.152 0.000 2.266 85 E HA 0.466 4.816 4.350 -0.000 0.000 0.277 85 E C -0.320 176.230 176.600 -0.085 0.000 1.018 85 E CA -0.851 55.467 56.400 -0.137 0.000 0.840 85 E CB 1.278 30.906 29.700 -0.119 0.000 1.082 85 E HN 0.457 nan 8.360 nan 0.000 0.395 86 K N 1.247 121.605 120.400 -0.071 0.000 2.230 86 K HA 0.143 4.463 4.320 -0.000 0.000 0.253 86 K C 0.586 177.167 176.600 -0.032 0.000 1.008 86 K CA 0.684 56.945 56.287 -0.044 0.000 0.910 86 K CB 0.771 33.252 32.500 -0.032 0.000 0.994 86 K HN 0.589 nan 8.250 nan 0.000 0.495 87 A N 1.968 124.775 122.820 -0.022 0.000 1.902 87 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 87 A C 0.039 177.621 177.584 -0.003 0.000 1.181 87 A CA 1.693 53.723 52.037 -0.011 0.000 0.623 87 A CB -0.332 18.664 19.000 -0.007 0.000 0.818 87 A HN 0.777 nan 8.150 nan 0.000 0.443 88 N N -0.145 118.553 118.700 -0.003 0.000 2.733 88 N HA 0.290 5.030 4.740 -0.000 0.000 0.271 88 N C -3.071 172.440 175.510 0.002 0.000 1.720 88 N CA -0.818 52.234 53.050 0.003 0.000 0.803 88 N CB 1.103 39.593 38.487 0.005 0.000 1.208 88 N HN 0.228 nan 8.380 nan 0.000 0.498 89 P HA 0.019 nan 4.420 nan 0.000 0.270 89 P C 1.427 178.733 177.300 0.009 0.000 1.242 89 P CA -0.334 62.765 63.100 -0.001 0.000 0.768 89 P CB 1.197 32.889 31.700 -0.013 0.000 0.820 90 V N 2.569 122.492 119.914 0.014 0.000 2.250 90 V HA -0.258 3.862 4.120 -0.000 0.000 0.250 90 V C 0.741 176.850 176.094 0.026 0.000 1.060 90 V CA 1.395 63.706 62.300 0.018 0.000 1.030 90 V CB -1.829 30.005 31.823 0.019 0.000 0.643 90 V HN 0.436 nan 8.190 nan 0.000 0.445 91 N N 1.612 120.332 118.700 0.034 0.000 2.508 91 N HA 0.207 4.947 4.740 -0.000 0.000 0.253 91 N C -0.143 175.398 175.510 0.053 0.000 1.145 91 N CA -0.121 52.956 53.050 0.045 0.000 0.973 91 N CB 0.464 38.987 38.487 0.060 0.000 1.305 91 N HN 0.565 nan 8.380 nan 0.000 0.506 92 D N 1.180 121.611 120.400 0.052 0.000 2.871 92 D HA 0.285 4.925 4.640 -0.000 0.000 0.223 92 D C 0.033 176.405 176.300 0.120 0.000 1.225 92 D CA -0.404 53.627 54.000 0.052 0.000 1.188 92 D CB 0.518 41.328 40.800 0.018 0.000 1.105 92 D HN 0.112 nan 8.370 nan 0.000 0.444 93 L N 2.225 123.524 121.223 0.126 0.000 2.530 93 L HA 0.083 4.423 4.340 -0.000 0.000 0.273 93 L C 1.774 178.774 176.870 0.216 0.000 1.141 93 L CA -0.666 54.341 54.840 0.279 0.000 0.905 93 L CB 0.446 42.636 42.059 0.218 0.000 1.202 93 L HN 0.501 nan 8.230 nan 0.000 0.473 94 c N 2.046 120.742 118.600 0.160 0.000 2.462 94 c HA -0.137 4.432 4.570 -0.000 0.000 0.278 94 c C 1.262 175.430 174.090 0.129 0.000 1.253 94 c CA -0.228 56.127 56.329 0.043 0.000 1.713 94 c CB -0.822 41.619 42.510 -0.116 0.000 2.049 94 c HN 0.642 nan 8.230 nan 0.000 0.477 95 Y N 5.224 125.612 120.300 0.147 0.000 2.436 95 Y HA 0.376 4.926 4.550 -0.000 0.000 0.343 95 Y C -1.909 174.146 175.900 0.258 0.000 1.008 95 Y CA -2.544 55.702 58.100 0.242 0.000 1.241 95 Y CB 0.452 39.143 38.460 0.385 0.000 1.153 95 Y HN 0.288 nan 8.280 nan 0.000 0.521 96 P HA 0.289 nan 4.420 nan 0.000 0.269 96 P C -0.088 177.408 177.300 0.328 0.000 1.215 96 P CA 0.381 63.605 63.100 0.207 0.000 0.780 96 P CB 1.553 33.289 31.700 0.060 0.000 0.898 97 G N 0.598 109.534 108.800 0.226 0.000 2.392 97 G HA2 0.308 4.268 3.960 -0.000 0.000 0.260 97 G HA3 0.308 4.268 3.960 -0.000 0.000 0.260 97 G C -2.022 172.952 174.900 0.124 0.000 1.226 97 G CA -0.275 44.943 45.100 0.195 0.000 0.913 97 G HN 0.554 nan 8.290 nan 0.000 0.483 98 D N -1.129 119.328 120.400 0.095 0.000 2.547 98 D HA 0.655 5.295 4.640 -0.000 0.000 0.231 98 D C -1.608 174.719 176.300 0.044 0.000 1.099 98 D CA -0.610 53.419 54.000 0.050 0.000 0.901 98 D CB 2.184 42.996 40.800 0.020 0.000 1.478 98 D HN 0.227 nan 8.370 nan 0.000 0.471 99 F N 2.576 122.453 119.950 -0.122 0.000 2.293 99 F HA 0.325 4.852 4.527 -0.000 0.000 0.370 99 F C 0.493 176.266 175.800 -0.045 0.000 1.090 99 F CA -0.917 57.011 58.000 -0.121 0.000 1.133 99 F CB 0.316 39.131 39.000 -0.309 0.000 1.360 99 F HN 0.276 nan 8.300 nan 0.000 0.489 100 N N 3.202 121.886 118.700 -0.027 0.000 2.345 100 N HA -0.071 4.669 4.740 -0.000 0.000 0.243 100 N C -0.297 175.425 175.510 0.353 0.000 1.246 100 N CA 0.435 53.458 53.050 -0.045 0.000 0.863 100 N CB 0.362 38.498 38.487 -0.585 0.000 1.096 100 N HN 0.571 nan 8.380 nan 0.000 0.446 101 D N 1.183 121.756 120.400 0.287 0.000 2.779 101 D HA -0.259 4.381 4.640 -0.000 0.000 0.223 101 D C -0.062 176.593 176.300 0.591 0.000 1.227 101 D CA 0.519 54.758 54.000 0.398 0.000 0.653 101 D CB -0.878 40.114 40.800 0.320 0.000 0.973 101 D HN 0.504 nan 8.370 nan 0.000 0.402 102 Y N 0.543 120.996 120.300 0.255 0.000 2.263 102 Y HA -0.098 4.452 4.550 -0.000 0.000 0.292 102 Y C 1.821 177.681 175.900 -0.066 0.000 1.130 102 Y CA 1.658 59.770 58.100 0.019 0.000 1.179 102 Y CB 0.260 38.684 38.460 -0.059 0.000 0.998 102 Y HN 0.026 nan 8.280 nan 0.000 0.532 103 E N 0.067 120.208 120.200 -0.097 0.000 2.076 103 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 103 E C 2.032 178.570 176.600 -0.103 0.000 0.979 103 E CA 1.174 57.447 56.400 -0.211 0.000 0.807 103 E CB -0.276 29.386 29.700 -0.064 0.000 0.761 103 E HN 0.347 nan 8.360 nan 0.000 0.454 104 E N 0.225 120.457 120.200 0.053 0.000 2.209 104 E HA -0.168 4.181 4.350 -0.000 0.000 0.196 104 E C 1.912 178.596 176.600 0.140 0.000 0.993 104 E CA 0.577 57.067 56.400 0.150 0.000 0.819 104 E CB -0.060 29.802 29.700 0.270 0.000 0.745 104 E HN 0.177 nan 8.360 nan 0.000 0.477 105 L N 0.973 122.154 121.223 -0.071 0.000 2.209 105 L HA -0.014 4.325 4.340 -0.000 0.000 0.207 105 L C 1.841 178.478 176.870 -0.387 0.000 1.094 105 L CA 1.546 56.071 54.840 -0.526 0.000 0.790 105 L CB -0.093 41.321 42.059 -1.076 0.000 0.932 105 L HN -0.165 nan 8.230 nan 0.000 0.447 106 K N -1.418 118.738 120.400 -0.406 0.000 2.362 106 K HA -0.204 4.116 4.320 -0.000 0.000 0.200 106 K C 1.842 178.357 176.600 -0.143 0.000 1.046 106 K CA 1.228 57.306 56.287 -0.349 0.000 0.952 106 K CB -0.143 32.069 32.500 -0.481 0.000 0.753 106 K HN 0.469 nan 8.250 nan 0.000 0.466 107 H N 0.287 119.262 119.070 -0.157 0.000 2.448 107 H HA 0.120 4.676 4.556 -0.000 0.000 0.292 107 H C 1.665 176.971 175.328 -0.036 0.000 1.035 107 H CA 0.794 56.798 56.048 -0.072 0.000 1.349 107 H CB 0.254 29.998 29.762 -0.030 0.000 1.425 107 H HN 0.004 nan 8.280 nan 0.000 0.539 108 L N -0.412 120.819 121.223 0.014 0.000 2.056 108 L HA -0.122 4.217 4.340 -0.000 0.000 0.207 108 L C 2.033 178.879 176.870 -0.039 0.000 1.078 108 L CA 0.565 55.404 54.840 -0.001 0.000 0.749 108 L CB -0.451 41.634 42.059 0.044 0.000 0.901 108 L HN 0.298 nan 8.230 nan 0.000 0.433 109 L N -0.049 121.147 121.223 -0.044 0.000 2.197 109 L HA -0.260 4.080 4.340 -0.000 0.000 0.215 109 L C 2.740 179.620 176.870 0.016 0.000 1.095 109 L CA 1.507 56.352 54.840 0.010 0.000 0.764 109 L CB -0.702 41.346 42.059 -0.018 0.000 0.897 109 L HN 0.134 nan 8.230 nan 0.000 0.436 110 S N -1.254 114.399 115.700 -0.079 0.000 2.447 110 S HA -0.078 4.392 4.470 -0.000 0.000 0.233 110 S C 1.716 176.277 174.600 -0.065 0.000 1.006 110 S CA 0.676 58.820 58.200 -0.094 0.000 0.957 110 S CB -0.170 62.886 63.200 -0.241 0.000 0.773 110 S HN 0.371 nan 8.310 nan 0.000 0.507 111 R N 0.452 120.913 120.500 -0.066 0.000 2.432 111 R HA 0.409 4.749 4.340 -0.000 0.000 0.260 111 R C -0.215 176.054 176.300 -0.051 0.000 0.935 111 R CA -0.015 56.056 56.100 -0.047 0.000 1.080 111 R CB -0.268 30.009 30.300 -0.038 0.000 1.155 111 R HN 0.413 nan 8.270 nan 0.000 0.531 112 I N 0.974 121.518 120.570 -0.043 0.000 2.412 112 I HA 0.232 4.402 4.170 -0.000 0.000 0.296 112 I C 0.635 176.592 176.117 -0.268 0.000 0.987 112 I CA -0.395 60.818 61.300 -0.145 0.000 1.180 112 I CB 1.630 39.528 38.000 -0.170 0.000 1.340 112 I HN -0.140 nan 8.210 nan 0.000 0.455 113 N N 2.517 120.851 118.700 -0.609 0.000 2.257 113 N HA 0.117 4.857 4.740 -0.000 0.000 0.200 113 N C -0.352 174.135 175.510 -1.705 0.000 1.163 113 N CA 0.299 52.658 53.050 -1.151 0.000 0.891 113 N CB 0.768 38.897 38.487 -0.596 0.000 1.067 113 N HN 0.603 nan 8.380 nan 0.000 0.497 114 H N -0.838 117.480 119.070 -1.252 0.000 3.086 114 H HA 0.219 4.775 4.556 -0.000 0.000 0.353 114 H C -1.238 173.789 175.328 -0.501 0.000 1.134 114 H CA -0.481 55.006 56.048 -0.934 0.000 1.248 114 H CB 1.145 30.633 29.762 -0.457 0.000 1.878 114 H HN -0.263 nan 8.280 nan 0.000 0.527 115 F N 1.476 121.265 119.950 -0.267 0.000 2.450 115 F HA 0.310 4.837 4.527 -0.000 0.000 0.328 115 F C 0.422 175.939 175.800 -0.471 0.000 1.068 115 F CA -0.561 57.314 58.000 -0.208 0.000 1.007 115 F CB 1.343 40.346 39.000 0.005 0.000 1.251 115 F HN 0.445 nan 8.300 nan 0.000 0.492 116 E N 1.944 122.186 120.200 0.071 0.000 2.235 116 E HA 0.155 4.505 4.350 -0.000 0.000 0.252 116 E C -0.921 175.780 176.600 0.169 0.000 0.886 116 E CA -0.739 55.693 56.400 0.053 0.000 0.767 116 E CB 1.180 30.891 29.700 0.018 0.000 1.205 116 E HN 0.566 nan 8.360 nan 0.000 0.421 117 K N 5.033 125.555 120.400 0.204 0.000 2.448 117 K HA 0.184 4.503 4.320 -0.000 0.000 0.278 117 K C -0.216 176.402 176.600 0.030 0.000 1.009 117 K CA 0.082 56.412 56.287 0.071 0.000 0.995 117 K CB 0.353 32.879 32.500 0.043 0.000 0.917 117 K HN 0.547 nan 8.250 nan 0.000 0.481 118 I N -0.216 120.346 120.570 -0.014 0.000 2.894 118 I HA 0.275 4.445 4.170 -0.000 0.000 0.302 118 I C -1.417 174.732 176.117 0.052 0.000 1.188 118 I CA -1.023 60.313 61.300 0.060 0.000 1.014 118 I CB 2.180 40.211 38.000 0.051 0.000 1.242 118 I HN 0.642 nan 8.210 nan 0.000 0.430 119 Q N 4.411 124.242 119.800 0.051 0.000 2.322 119 Q HA 0.431 4.770 4.340 -0.000 0.000 0.256 119 Q C 0.126 176.028 176.000 -0.164 0.000 0.960 119 Q CA -0.428 55.282 55.803 -0.154 0.000 0.934 119 Q CB 1.406 30.045 28.738 -0.164 0.000 1.200 119 Q HN 0.889 nan 8.270 nan 0.000 0.435 120 I N 1.479 121.881 120.570 -0.280 0.000 3.445 120 I HA 0.287 4.456 4.170 -0.000 0.000 0.288 120 I C 0.158 176.177 176.117 -0.163 0.000 1.198 120 I CA 0.150 61.264 61.300 -0.310 0.000 1.417 120 I CB 0.666 38.165 38.000 -0.834 0.000 1.205 120 I HN 0.388 nan 8.210 nan 0.000 0.448 121 I N 3.802 124.240 120.570 -0.220 0.000 2.537 121 I HA 0.433 4.603 4.170 -0.000 0.000 0.276 121 I C -2.552 173.407 176.117 -0.262 0.000 1.063 121 I CA -1.897 59.270 61.300 -0.221 0.000 1.144 121 I CB 1.066 38.957 38.000 -0.182 0.000 1.252 121 I HN -0.127 nan 8.210 nan 0.000 0.480 122 P HA -0.031 nan 4.420 nan 0.000 0.264 122 P C 0.712 177.912 177.300 -0.166 0.000 1.183 122 P CA 0.058 63.027 63.100 -0.218 0.000 0.763 122 P CB 0.928 32.529 31.700 -0.165 0.000 0.807 123 K N 2.515 122.891 120.400 -0.041 0.000 2.057 123 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 123 K C 1.895 178.568 176.600 0.121 0.000 1.049 123 K CA 2.006 58.379 56.287 0.144 0.000 0.931 123 K CB -0.341 32.236 32.500 0.127 0.000 0.714 123 K HN 0.548 nan 8.250 nan 0.000 0.440 124 S N -0.346 115.368 115.700 0.024 0.000 2.440 124 S HA -0.129 4.341 4.470 -0.000 0.000 0.238 124 S C 1.942 176.526 174.600 -0.026 0.000 1.010 124 S CA 1.753 59.961 58.200 0.013 0.000 0.972 124 S CB -0.217 62.979 63.200 -0.007 0.000 0.774 124 S HN 0.237 nan 8.310 nan 0.000 0.501 125 S N -0.249 115.367 115.700 -0.139 0.000 2.527 125 S HA 0.161 4.631 4.470 -0.000 0.000 0.222 125 S C -0.204 174.233 174.600 -0.271 0.000 0.985 125 S CA -0.495 57.559 58.200 -0.245 0.000 0.921 125 S CB -0.354 62.621 63.200 -0.375 0.000 0.772 125 S HN 0.712 nan 8.310 nan 0.000 0.529 126 W N 2.623 123.905 121.300 -0.030 0.000 2.605 126 W HA 0.175 4.835 4.660 -0.000 0.000 0.327 126 W C 1.481 178.010 176.519 0.017 0.000 1.332 126 W CA -0.434 56.902 57.345 -0.016 0.000 1.403 126 W CB 0.475 29.909 29.460 -0.044 0.000 1.452 126 W HN 0.262 nan 8.180 nan 0.000 0.503 127 S N -0.090 115.760 115.700 0.250 0.000 2.460 127 S HA -0.037 4.433 4.470 -0.000 0.000 0.226 127 S C 1.217 175.869 174.600 0.086 0.000 1.057 127 S CA 0.521 58.790 58.200 0.115 0.000 0.948 127 S CB 0.083 63.313 63.200 0.050 0.000 0.822 127 S HN 0.313 nan 8.310 nan 0.000 0.512 128 S N 0.768 116.530 115.700 0.104 0.000 2.578 128 S HA 0.391 4.861 4.470 -0.000 0.000 0.231 128 S C -0.699 173.642 174.600 -0.432 0.000 0.994 128 S CA -0.548 57.561 58.200 -0.153 0.000 0.956 128 S CB 0.080 63.136 63.200 -0.240 0.000 0.870 128 S HN 0.608 nan 8.310 nan 0.000 0.494 129 H N 1.014 120.059 119.070 -0.041 0.000 2.865 129 H HA 0.569 5.125 4.556 -0.000 0.000 0.372 129 H C -0.625 174.659 175.328 -0.073 0.000 1.173 129 H CA -0.914 55.050 56.048 -0.140 0.000 1.147 129 H CB 0.853 30.422 29.762 -0.322 0.000 1.805 129 H HN 0.106 nan 8.280 nan 0.000 0.553 130 E N 0.575 120.782 120.200 0.011 0.000 2.227 130 E HA 0.521 4.871 4.350 -0.000 0.000 0.282 130 E C -0.184 176.364 176.600 -0.085 0.000 1.015 130 E CA -0.404 55.982 56.400 -0.023 0.000 0.823 130 E CB 1.035 30.702 29.700 -0.055 0.000 1.081 130 E HN 0.756 nan 8.360 nan 0.000 0.396 131 A N 3.077 125.866 122.820 -0.052 0.000 2.035 131 A HA 0.055 4.375 4.320 -0.000 0.000 0.208 131 A C 1.708 179.262 177.584 -0.050 0.000 1.206 131 A CA 0.225 52.205 52.037 -0.096 0.000 0.773 131 A CB 0.219 19.222 19.000 0.005 0.000 0.878 131 A HN 0.551 nan 8.150 nan 0.000 0.469 132 S N -0.198 115.490 115.700 -0.020 0.000 2.603 132 S HA 0.107 4.576 4.470 -0.000 0.000 0.220 132 S C 1.325 175.896 174.600 -0.048 0.000 0.967 132 S CA 0.286 58.483 58.200 -0.005 0.000 0.920 132 S CB -0.041 63.169 63.200 0.016 0.000 0.773 132 S HN 0.368 nan 8.310 nan 0.000 0.529 133 L N 1.023 122.176 121.223 -0.117 0.000 2.298 133 L HA 0.340 4.680 4.340 -0.000 0.000 0.209 133 L C 1.493 178.193 176.870 -0.283 0.000 1.084 133 L CA 0.526 55.259 54.840 -0.177 0.000 0.816 133 L CB -0.677 41.259 42.059 -0.205 0.000 0.967 133 L HN 0.282 nan 8.230 nan 0.000 0.460 134 G N 0.788 109.368 108.800 -0.366 0.000 2.716 134 G HA2 0.429 4.389 3.960 -0.000 0.000 0.296 134 G HA3 0.429 4.389 3.960 -0.000 0.000 0.296 134 G C -0.509 174.249 174.900 -0.237 0.000 0.811 134 G CA 0.486 45.198 45.100 -0.647 0.000 1.758 134 G HN 0.126 nan 8.290 nan 0.000 0.512 135 V N -0.413 119.394 119.914 -0.179 0.000 3.078 135 V HA 0.938 5.058 4.120 -0.000 0.000 0.311 135 V C -0.398 175.785 176.094 0.149 0.000 1.138 135 V CA -0.967 61.381 62.300 0.080 0.000 1.007 135 V CB 1.944 33.832 31.823 0.109 0.000 1.045 135 V HN 0.609 nan 8.190 nan 0.000 0.432 136 S N 0.898 116.766 115.700 0.280 0.000 2.536 136 S HA 0.515 4.985 4.470 -0.000 0.000 0.287 136 S C 0.997 175.724 174.600 0.212 0.000 1.101 136 S CA 0.107 58.494 58.200 0.312 0.000 0.950 136 S CB 1.953 65.469 63.200 0.526 0.000 1.056 136 S HN 1.894 nan 8.310 nan 0.000 0.481 137 S N 3.677 119.466 115.700 0.148 0.000 2.399 137 S HA -0.068 4.402 4.470 -0.000 0.000 0.231 137 S C 2.069 176.722 174.600 0.088 0.000 1.022 137 S CA 0.986 59.245 58.200 0.098 0.000 0.983 137 S CB -0.996 62.243 63.200 0.065 0.000 0.803 137 S HN 1.163 nan 8.310 nan 0.000 0.480 138 A N 0.181 123.056 122.820 0.092 0.000 2.076 138 A HA 0.001 4.320 4.320 -0.000 0.000 0.220 138 A C 1.424 179.044 177.584 0.060 0.000 1.160 138 A CA 1.047 53.111 52.037 0.046 0.000 0.653 138 A CB -0.991 17.987 19.000 -0.036 0.000 0.801 138 A HN 0.665 nan 8.150 nan 0.000 0.455 139 c N 1.283 119.945 118.600 0.104 0.000 2.683 139 c HA 0.375 4.945 4.570 -0.000 0.000 0.371 139 c C -2.373 171.761 174.090 0.073 0.000 1.330 139 c CA -1.692 54.657 56.329 0.032 0.000 1.664 139 c CB -0.464 42.035 42.510 -0.019 0.000 2.051 139 c HN 0.410 nan 8.230 nan 0.000 0.544 140 P HA 0.200 nan 4.420 nan 0.000 0.274 140 P C -1.108 176.294 177.300 0.170 0.000 1.237 140 P CA 0.058 63.220 63.100 0.104 0.000 0.793 140 P CB 0.944 32.681 31.700 0.063 0.000 0.977 141 Y N 0.685 120.994 120.300 0.016 0.000 2.274 141 Y HA 0.188 4.738 4.550 -0.000 0.000 0.323 141 Y C -0.416 175.492 175.900 0.013 0.000 1.171 141 Y CA -0.321 57.786 58.100 0.011 0.000 1.163 141 Y CB 0.660 39.129 38.460 0.015 0.000 1.183 141 Y HN 0.537 nan 8.280 nan 0.000 0.424 142 Q N 4.928 124.472 119.800 -0.426 0.000 2.459 142 Q HA -0.228 4.112 4.340 -0.000 0.000 0.322 142 Q C 1.134 177.026 176.000 -0.180 0.000 1.427 142 Q CA 1.414 56.990 55.803 -0.378 0.000 0.861 142 Q CB -1.357 27.022 28.738 -0.597 0.000 1.137 142 Q HN 1.543 nan 8.270 nan 0.000 0.394 143 G N -0.386 108.358 108.800 -0.094 0.000 3.548 143 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.224 143 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.224 143 G C 0.384 175.277 174.900 -0.012 0.000 1.351 143 G CA 0.673 45.746 45.100 -0.044 0.000 0.905 143 G HN 0.325 nan 8.290 nan 0.000 0.561 144 K N 1.275 121.670 120.400 -0.009 0.000 2.187 144 K HA 0.483 4.802 4.320 -0.000 0.000 0.247 144 K C 0.700 177.344 176.600 0.074 0.000 1.019 144 K CA 0.084 56.391 56.287 0.032 0.000 0.893 144 K CB 0.482 33.006 32.500 0.039 0.000 1.025 144 K HN 0.305 nan 8.250 nan 0.000 0.500 145 S N 0.112 115.860 115.700 0.079 0.000 2.593 145 S HA 0.200 4.670 4.470 -0.000 0.000 0.269 145 S C 0.110 174.798 174.600 0.146 0.000 1.334 145 S CA -0.280 57.984 58.200 0.108 0.000 1.015 145 S CB 1.031 64.284 63.200 0.088 0.000 0.912 145 S HN 0.620 nan 8.310 nan 0.000 0.541 146 S N 0.291 116.099 115.700 0.180 0.000 2.715 146 S HA 0.751 5.221 4.470 -0.000 0.000 0.284 146 S C -2.168 172.618 174.600 0.310 0.000 1.216 146 S CA -0.557 57.767 58.200 0.208 0.000 0.970 146 S CB 0.271 63.588 63.200 0.194 0.000 1.273 146 S HN 0.580 nan 8.310 nan 0.000 0.509 147 F N -0.143 119.817 119.950 0.015 0.000 2.978 147 F HA 0.576 5.102 4.527 -0.000 0.000 0.324 147 F C -1.960 173.794 175.800 -0.076 0.000 1.157 147 F CA -1.487 56.501 58.000 -0.020 0.000 0.879 147 F CB 0.395 39.497 39.000 0.170 0.000 1.364 147 F HN 0.631 nan 8.300 nan 0.000 0.465 148 F N 3.068 122.541 119.950 -0.796 0.000 2.578 148 F HA 0.237 4.764 4.527 -0.000 0.000 0.381 148 F C 1.461 177.138 175.800 -0.205 0.000 1.069 148 F CA 0.320 58.014 58.000 -0.510 0.000 1.231 148 F CB 0.523 39.116 39.000 -0.679 0.000 1.086 148 F HN 0.303 nan 8.300 nan 0.000 0.564 149 R N 1.257 121.789 120.500 0.053 0.000 2.307 149 R HA -0.022 4.318 4.340 -0.000 0.000 0.199 149 R C 1.008 177.385 176.300 0.129 0.000 1.000 149 R CA 0.597 56.736 56.100 0.065 0.000 1.023 149 R CB -0.171 30.117 30.300 -0.019 0.000 0.908 149 R HN 0.505 nan 8.270 nan 0.000 0.473 150 N N -0.902 117.867 118.700 0.115 0.000 2.294 150 N HA 0.011 4.751 4.740 -0.000 0.000 0.186 150 N C 0.106 175.692 175.510 0.126 0.000 1.107 150 N CA 0.329 53.479 53.050 0.166 0.000 0.884 150 N CB 0.768 39.270 38.487 0.025 0.000 1.030 150 N HN 0.015 nan 8.380 nan 0.000 0.482 151 V N -1.651 118.320 119.914 0.096 0.000 3.096 151 V HA 0.733 4.853 4.120 -0.000 0.000 0.319 151 V C 0.137 176.325 176.094 0.158 0.000 1.082 151 V CA -0.998 61.357 62.300 0.092 0.000 1.022 151 V CB 1.894 33.785 31.823 0.113 0.000 1.103 151 V HN -0.192 nan 8.190 nan 0.000 0.455 152 V N 1.906 121.878 119.914 0.097 0.000 2.623 152 V HA 0.531 4.651 4.120 -0.000 0.000 0.304 152 V C -1.598 174.524 176.094 0.046 0.000 1.054 152 V CA -0.465 61.909 62.300 0.123 0.000 0.882 152 V CB 1.662 33.510 31.823 0.041 0.000 1.002 152 V HN 1.128 nan 8.190 nan 0.000 0.424 153 W N 8.284 129.538 121.300 -0.076 0.000 2.422 153 W HA 0.495 5.155 4.660 -0.000 0.000 0.349 153 W C -0.736 175.621 176.519 -0.269 0.000 1.062 153 W CA -1.510 55.702 57.345 -0.222 0.000 1.497 153 W CB 0.352 29.536 29.460 -0.459 0.000 1.407 153 W HN 0.558 nan 8.180 nan 0.000 0.393 154 L N 7.879 129.073 121.223 -0.049 0.000 2.349 154 L HA 0.374 4.714 4.340 -0.000 0.000 0.275 154 L C 0.311 177.218 176.870 0.062 0.000 1.115 154 L CA -0.351 54.362 54.840 -0.211 0.000 0.820 154 L CB 0.711 42.459 42.059 -0.518 0.000 1.135 154 L HN 0.242 nan 8.230 nan 0.000 0.445 155 I N 2.356 122.912 120.570 -0.022 0.000 3.042 155 I HA 0.261 4.431 4.170 -0.000 0.000 0.310 155 I C -0.145 176.055 176.117 0.139 0.000 1.117 155 I CA -0.976 60.326 61.300 0.004 0.000 1.003 155 I CB 2.844 40.646 38.000 -0.330 0.000 1.228 155 I HN 0.583 nan 8.210 nan 0.000 0.443 156 K N 2.805 123.312 120.400 0.178 0.000 2.326 156 K HA 0.277 4.596 4.320 -0.000 0.000 0.275 156 K C -0.846 175.757 176.600 0.006 0.000 1.018 156 K CA -0.410 55.982 56.287 0.175 0.000 0.962 156 K CB 1.108 33.716 32.500 0.180 0.000 0.953 156 K HN 0.279 nan 8.250 nan 0.000 0.475 157 K N 2.606 122.979 120.400 -0.046 0.000 2.182 157 K HA 0.105 4.425 4.320 -0.000 0.000 0.262 157 K C 0.292 176.857 176.600 -0.059 0.000 0.957 157 K CA -0.298 55.945 56.287 -0.073 0.000 0.842 157 K CB 0.888 33.316 32.500 -0.120 0.000 1.099 157 K HN 0.917 nan 8.250 nan 0.000 0.438 158 N N 1.480 120.152 118.700 -0.048 0.000 1.691 158 N HA -0.310 4.430 4.740 -0.000 0.000 0.146 158 N C -0.791 174.702 175.510 -0.029 0.000 0.436 158 N CA 2.243 55.271 53.050 -0.037 0.000 1.237 158 N CB -1.275 37.191 38.487 -0.034 0.000 1.356 158 N HN 0.458 nan 8.380 nan 0.000 0.422 159 S N 0.215 115.903 115.700 -0.020 0.000 2.407 159 S HA 0.482 4.951 4.470 -0.000 0.000 0.166 159 S C -1.054 173.553 174.600 0.012 0.000 1.445 159 S CA 0.453 58.650 58.200 -0.004 0.000 1.260 159 S CB -0.583 62.615 63.200 -0.005 0.000 1.401 159 S HN 0.841 nan 8.310 nan 0.000 0.379 160 T N -0.539 114.024 114.554 0.015 0.000 2.982 160 T HA 0.513 4.863 4.350 -0.000 0.000 0.321 160 T C -1.420 173.317 174.700 0.060 0.000 1.229 160 T CA -0.557 61.558 62.100 0.025 0.000 1.044 160 T CB 1.430 70.278 68.868 -0.032 0.000 1.184 160 T HN 0.217 nan 8.240 nan 0.000 0.477 161 Y N 3.426 123.722 120.300 -0.007 0.000 2.584 161 Y HA 0.410 4.959 4.550 -0.000 0.000 0.358 161 Y C -2.476 173.468 175.900 0.072 0.000 1.028 161 Y CA -2.084 56.050 58.100 0.057 0.000 1.148 161 Y CB 1.415 39.965 38.460 0.150 0.000 1.126 161 Y HN 0.545 nan 8.280 nan 0.000 0.658 162 P HA 0.031 nan 4.420 nan 0.000 0.271 162 P C -0.099 177.321 177.300 0.200 0.000 1.220 162 P CA 0.160 63.292 63.100 0.053 0.000 0.768 162 P CB 1.029 32.689 31.700 -0.068 0.000 0.848 163 T N 4.782 119.447 114.554 0.185 0.000 2.765 163 T HA -0.009 4.341 4.350 -0.000 0.000 0.275 163 T C 0.936 175.746 174.700 0.182 0.000 1.007 163 T CA 0.591 62.796 62.100 0.174 0.000 1.175 163 T CB -0.584 68.362 68.868 0.130 0.000 0.993 163 T HN 0.227 nan 8.240 nan 0.000 0.510 164 I N 3.541 124.218 120.570 0.178 0.000 2.519 164 I HA 0.311 4.481 4.170 -0.000 0.000 0.287 164 I C 0.704 176.911 176.117 0.151 0.000 1.047 164 I CA -0.060 61.356 61.300 0.193 0.000 1.381 164 I CB 0.872 39.000 38.000 0.214 0.000 1.417 164 I HN 0.412 nan 8.210 nan 0.000 0.540 165 K N 5.398 125.889 120.400 0.153 0.000 3.050 165 K HA 0.344 4.664 4.320 -0.000 0.000 0.185 165 K C -1.057 175.602 176.600 0.100 0.000 1.147 165 K CA -0.397 55.954 56.287 0.107 0.000 0.916 165 K CB 0.333 32.880 32.500 0.080 0.000 1.119 165 K HN 0.386 nan 8.250 nan 0.000 0.605 166 R N 0.137 120.726 120.500 0.149 0.000 2.873 166 R HA 0.637 4.977 4.340 -0.000 0.000 0.264 166 R C -0.928 175.478 176.300 0.176 0.000 1.026 166 R CA -0.988 55.197 56.100 0.143 0.000 1.002 166 R CB 2.094 32.489 30.300 0.160 0.000 1.174 166 R HN 0.349 nan 8.270 nan 0.000 0.488 167 S N 0.756 116.548 115.700 0.153 0.000 2.563 167 S HA 0.377 4.847 4.470 -0.000 0.000 0.279 167 S C -2.084 172.615 174.600 0.165 0.000 1.155 167 S CA -0.697 57.576 58.200 0.121 0.000 0.928 167 S CB 0.873 64.095 63.200 0.036 0.000 1.107 167 S HN 0.538 nan 8.310 nan 0.000 0.462 168 Y N 4.373 124.698 120.300 0.043 0.000 2.391 168 Y HA 0.625 5.175 4.550 -0.000 0.000 0.341 168 Y C -0.661 175.248 175.900 0.015 0.000 0.965 168 Y CA -0.667 57.455 58.100 0.037 0.000 1.067 168 Y CB 1.511 40.020 38.460 0.082 0.000 1.199 168 Y HN 0.718 nan 8.280 nan 0.000 0.450 169 N N 4.842 123.237 118.700 -0.509 0.000 2.469 169 N HA 0.082 4.821 4.740 -0.000 0.000 0.253 169 N C -1.102 174.084 175.510 -0.540 0.000 0.970 169 N CA -0.359 52.480 53.050 -0.352 0.000 0.940 169 N CB 0.535 38.883 38.487 -0.232 0.000 1.128 169 N HN 0.749 nan 8.380 nan 0.000 0.503 170 N N 2.305 120.911 118.700 -0.156 0.000 2.416 170 N HA -0.080 4.660 4.740 -0.000 0.000 0.291 170 N C 0.896 176.396 175.510 -0.017 0.000 1.257 170 N CA 0.296 53.377 53.050 0.052 0.000 1.043 170 N CB 0.024 38.633 38.487 0.203 0.000 1.441 170 N HN 0.501 nan 8.380 nan 0.000 0.490 171 T N -0.535 113.971 114.554 -0.080 0.000 3.169 171 T HA 0.108 4.458 4.350 -0.000 0.000 0.250 171 T C 0.463 175.167 174.700 0.007 0.000 1.111 171 T CA -0.321 61.750 62.100 -0.048 0.000 1.010 171 T CB -0.381 68.437 68.868 -0.084 0.000 0.984 171 T HN 0.317 nan 8.240 nan 0.000 0.537 172 N N 1.423 120.152 118.700 0.049 0.000 2.364 172 N HA 0.159 4.899 4.740 -0.000 0.000 0.264 172 N C 0.528 176.072 175.510 0.058 0.000 1.263 172 N CA -0.566 52.523 53.050 0.065 0.000 0.959 172 N CB 0.654 39.200 38.487 0.098 0.000 1.204 172 N HN 0.338 nan 8.380 nan 0.000 0.550 173 Q N 0.099 119.933 119.800 0.056 0.000 2.247 173 Q HA 0.134 4.474 4.340 -0.000 0.000 0.204 173 Q C -0.569 175.468 176.000 0.062 0.000 0.872 173 Q CA 0.271 56.105 55.803 0.051 0.000 0.951 173 Q CB 0.438 29.200 28.738 0.039 0.000 1.099 173 Q HN 0.470 nan 8.270 nan 0.000 0.501 174 E N 0.925 121.172 120.200 0.078 0.000 2.250 174 E HA 0.158 4.508 4.350 -0.000 0.000 0.269 174 E C -0.593 176.073 176.600 0.109 0.000 1.018 174 E CA -0.459 55.996 56.400 0.090 0.000 0.873 174 E CB 0.821 30.581 29.700 0.100 0.000 1.134 174 E HN -0.045 nan 8.360 nan 0.000 0.403 175 D N 0.522 120.991 120.400 0.116 0.000 2.368 175 D HA 0.164 4.804 4.640 -0.000 0.000 0.240 175 D C -0.675 175.725 176.300 0.167 0.000 1.169 175 D CA 0.074 54.157 54.000 0.139 0.000 0.906 175 D CB 0.683 41.569 40.800 0.143 0.000 1.187 175 D HN 0.028 nan 8.370 nan 0.000 0.435 176 L N 2.337 123.671 121.223 0.186 0.000 2.446 176 L HA 0.266 4.606 4.340 -0.000 0.000 0.268 176 L C -1.271 175.733 176.870 0.223 0.000 0.975 176 L CA -0.694 54.262 54.840 0.193 0.000 0.848 176 L CB 1.633 43.803 42.059 0.185 0.000 1.225 176 L HN 0.207 nan 8.230 nan 0.000 0.410 177 L N 6.148 127.510 121.223 0.232 0.000 2.278 177 L HA 0.638 4.978 4.340 -0.000 0.000 0.287 177 L C -0.764 176.254 176.870 0.246 0.000 1.072 177 L CA 0.160 55.160 54.840 0.267 0.000 0.819 177 L CB 1.199 43.384 42.059 0.209 0.000 1.176 177 L HN 0.470 nan 8.230 nan 0.000 0.435 178 V N 6.991 127.109 119.914 0.339 0.000 2.628 178 V HA 0.689 4.809 4.120 -0.000 0.000 0.306 178 V C -0.909 175.488 176.094 0.505 0.000 1.045 178 V CA -0.657 61.854 62.300 0.352 0.000 0.905 178 V CB 1.925 33.961 31.823 0.355 0.000 0.997 178 V HN 0.741 nan 8.190 nan 0.000 0.436 179 L N 5.853 127.324 121.223 0.413 0.000 2.408 179 L HA 0.821 5.161 4.340 -0.000 0.000 0.268 179 L C -0.751 176.362 176.870 0.406 0.000 0.986 179 L CA -0.480 54.538 54.840 0.297 0.000 0.820 179 L CB 1.654 43.790 42.059 0.129 0.000 1.303 179 L HN 0.925 nan 8.230 nan 0.000 0.411 180 W N 1.062 122.524 121.300 0.270 0.000 3.165 180 W HA 0.966 5.626 4.660 -0.000 0.000 0.351 180 W C -0.703 175.900 176.519 0.139 0.000 1.164 180 W CA -1.144 56.324 57.345 0.205 0.000 1.074 180 W CB 1.419 31.087 29.460 0.347 0.000 1.499 180 W HN 0.660 nan 8.180 nan 0.000 0.600 181 G N 0.996 109.940 108.800 0.240 0.000 2.768 181 G HA2 0.491 4.451 3.960 -0.000 0.000 0.297 181 G HA3 0.491 4.451 3.960 -0.000 0.000 0.297 181 G C -2.365 172.495 174.900 -0.066 0.000 1.430 181 G CA -1.033 43.910 45.100 -0.261 0.000 1.030 181 G HN 0.884 nan 8.290 nan 0.000 0.553 182 I N 1.445 121.939 120.570 -0.127 0.000 2.488 182 I HA 0.497 4.667 4.170 -0.000 0.000 0.299 182 I C -0.587 175.313 176.117 -0.361 0.000 0.984 182 I CA -1.006 60.199 61.300 -0.158 0.000 1.250 182 I CB 1.557 39.486 38.000 -0.118 0.000 1.389 182 I HN 0.580 nan 8.210 nan 0.000 0.488 183 H N 6.561 125.387 119.070 -0.407 0.000 2.587 183 H HA 0.315 4.871 4.556 -0.000 0.000 0.325 183 H C -1.164 174.005 175.328 -0.266 0.000 1.012 183 H CA -0.793 55.032 56.048 -0.373 0.000 1.213 183 H CB 0.740 30.377 29.762 -0.209 0.000 1.431 183 H HN 0.579 nan 8.280 nan 0.000 0.492 184 H N 6.646 125.424 119.070 -0.487 0.000 2.705 184 H HA 0.181 4.737 4.556 -0.000 0.000 0.291 184 H C -2.205 172.811 175.328 -0.520 0.000 1.085 184 H CA -2.108 53.730 56.048 -0.349 0.000 1.357 184 H CB 0.939 30.601 29.762 -0.166 0.000 1.419 184 H HN 0.531 nan 8.280 nan 0.000 0.462 185 P HA 0.058 nan 4.420 nan 0.000 0.278 185 P C 0.863 178.219 177.300 0.093 0.000 1.258 185 P CA -0.498 62.635 63.100 0.054 0.000 0.811 185 P CB 1.617 33.480 31.700 0.272 0.000 1.063 186 N N 0.387 119.170 118.700 0.140 0.000 2.106 186 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 186 N C 0.076 175.634 175.510 0.079 0.000 1.029 186 N CA 1.521 54.634 53.050 0.104 0.000 0.848 186 N CB -0.093 38.462 38.487 0.114 0.000 1.007 186 N HN 0.562 nan 8.380 nan 0.000 0.423 187 D N -2.987 117.465 120.400 0.087 0.000 2.643 187 D HA 0.352 4.992 4.640 -0.000 0.000 0.283 187 D C 0.406 176.748 176.300 0.070 0.000 1.242 187 D CA -0.134 53.906 54.000 0.066 0.000 0.863 187 D CB 0.570 41.401 40.800 0.052 0.000 1.382 187 D HN 0.019 nan 8.370 nan 0.000 0.444 188 A N 0.444 123.296 122.820 0.054 0.000 1.958 188 A HA -0.008 4.312 4.320 -0.000 0.000 0.221 188 A C 2.129 179.742 177.584 0.048 0.000 1.178 188 A CA 3.254 55.322 52.037 0.051 0.000 0.642 188 A CB -1.311 17.712 19.000 0.038 0.000 0.816 188 A HN 0.836 nan 8.150 nan 0.000 0.453 189 A N -0.618 122.226 122.820 0.040 0.000 1.858 189 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 189 A C 1.988 179.588 177.584 0.026 0.000 1.190 189 A CA 1.732 53.786 52.037 0.028 0.000 0.617 189 A CB -0.576 18.438 19.000 0.023 0.000 0.827 189 A HN 0.632 nan 8.150 nan 0.000 0.443 190 E N -1.144 119.084 120.200 0.045 0.000 2.077 190 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 190 E C 2.258 178.882 176.600 0.040 0.000 0.989 190 E CA 1.250 57.676 56.400 0.044 0.000 0.800 190 E CB -0.125 29.638 29.700 0.105 0.000 0.746 190 E HN 0.640 nan 8.360 nan 0.000 0.452 191 Q N 0.593 120.460 119.800 0.112 0.000 2.062 191 Q HA -0.209 4.131 4.340 -0.000 0.000 0.209 191 Q C 2.028 178.091 176.000 0.106 0.000 0.996 191 Q CA 2.607 58.522 55.803 0.185 0.000 0.859 191 Q CB -0.753 28.080 28.738 0.157 0.000 0.920 191 Q HN 0.136 nan 8.270 nan 0.000 0.415 192 T N 0.428 115.011 114.554 0.048 0.000 2.674 192 T HA -0.150 4.200 4.350 -0.000 0.000 0.265 192 T C 1.603 176.278 174.700 -0.041 0.000 1.039 192 T CA 1.553 63.664 62.100 0.019 0.000 1.150 192 T CB -0.336 68.542 68.868 0.016 0.000 0.864 192 T HN 0.390 nan 8.240 nan 0.000 0.427 193 K N 0.164 120.522 120.400 -0.069 0.000 2.074 193 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 193 K C 1.880 178.355 176.600 -0.209 0.000 1.048 193 K CA 1.286 57.507 56.287 -0.110 0.000 0.926 193 K CB -0.127 32.315 32.500 -0.096 0.000 0.713 193 K HN 0.159 nan 8.250 nan 0.000 0.444 194 L N -0.843 120.152 121.223 -0.380 0.000 2.249 194 L HA -0.019 4.320 4.340 -0.000 0.000 0.207 194 L C 1.265 177.730 176.870 -0.675 0.000 1.090 194 L CA 1.448 55.852 54.840 -0.727 0.000 0.802 194 L CB -0.266 41.043 42.059 -1.251 0.000 0.947 194 L HN 0.221 nan 8.230 nan 0.000 0.453 195 Y N -3.156 117.115 120.300 -0.049 0.000 2.499 195 Y HA 0.234 4.783 4.550 -0.000 0.000 0.253 195 Y C 1.784 177.654 175.900 -0.050 0.000 1.105 195 Y CA 0.150 58.173 58.100 -0.128 0.000 1.240 195 Y CB 0.412 38.678 38.460 -0.323 0.000 1.289 195 Y HN 0.037 nan 8.280 nan 0.000 0.534 196 Q N 0.305 120.155 119.800 0.084 0.000 3.303 196 Q HA -0.255 4.085 4.340 -0.000 0.000 0.206 196 Q C -0.717 175.325 176.000 0.070 0.000 2.771 196 Q CA 1.873 57.718 55.803 0.070 0.000 0.261 196 Q CB -1.404 27.387 28.738 0.089 0.000 0.203 196 Q HN 0.459 nan 8.270 nan 0.000 0.468 197 N N 1.710 120.455 118.700 0.074 0.000 2.479 197 N HA 0.122 4.862 4.740 -0.000 0.000 0.257 197 N C -1.864 173.677 175.510 0.051 0.000 1.232 197 N CA -0.177 52.906 53.050 0.054 0.000 0.920 197 N CB 0.369 38.877 38.487 0.034 0.000 1.105 197 N HN 0.341 nan 8.380 nan 0.000 0.444 198 P HA -0.024 nan 4.420 nan 0.000 0.214 198 P C -0.076 177.251 177.300 0.045 0.000 1.167 198 P CA 1.235 64.363 63.100 0.046 0.000 0.882 198 P CB -0.089 31.636 31.700 0.040 0.000 0.777 199 T N -1.304 113.276 114.554 0.044 0.000 2.771 199 T HA 0.579 4.928 4.350 -0.000 0.000 0.281 199 T C 0.057 174.790 174.700 0.054 0.000 0.982 199 T CA -0.500 61.629 62.100 0.048 0.000 0.978 199 T CB 1.041 69.939 68.868 0.050 0.000 0.930 199 T HN 0.198 nan 8.240 nan 0.000 0.447 200 T N 0.397 114.970 114.554 0.031 0.000 2.883 200 T HA 0.832 5.182 4.350 -0.000 0.000 0.284 200 T C -1.041 173.700 174.700 0.069 0.000 1.041 200 T CA -0.955 61.129 62.100 -0.026 0.000 1.007 200 T CB 1.505 70.261 68.868 -0.187 0.000 1.220 200 T HN 1.074 nan 8.240 nan 0.000 0.552 201 Y N -1.776 118.461 120.300 -0.105 0.000 2.677 201 Y HA 0.776 5.326 4.550 -0.000 0.000 0.334 201 Y C -2.213 173.597 175.900 -0.150 0.000 1.196 201 Y CA -1.744 56.292 58.100 -0.106 0.000 1.059 201 Y CB 0.696 39.106 38.460 -0.082 0.000 1.315 201 Y HN 0.782 nan 8.280 nan 0.000 0.455 202 I N 1.657 122.237 120.570 0.017 0.000 2.740 202 I HA 0.682 4.852 4.170 -0.000 0.000 0.303 202 I C -0.765 175.368 176.117 0.027 0.000 1.044 202 I CA -1.032 60.187 61.300 -0.135 0.000 1.064 202 I CB 2.427 40.273 38.000 -0.257 0.000 1.249 202 I HN 0.684 nan 8.210 nan 0.000 0.433 203 S N 3.336 118.982 115.700 -0.089 0.000 2.736 203 S HA 0.486 4.955 4.470 -0.000 0.000 0.285 203 S C -0.665 173.760 174.600 -0.291 0.000 1.163 203 S CA -0.643 57.483 58.200 -0.123 0.000 1.025 203 S CB 1.801 64.983 63.200 -0.030 0.000 1.030 203 S HN 0.462 nan 8.310 nan 0.000 0.486 204 V N 0.554 120.228 119.914 -0.399 0.000 2.850 204 V HA 1.091 5.211 4.120 -0.000 0.000 0.315 204 V C 0.082 175.909 176.094 -0.444 0.000 1.064 204 V CA -0.519 61.387 62.300 -0.657 0.000 0.979 204 V CB 1.523 32.697 31.823 -1.082 0.000 1.039 204 V HN 1.009 nan 8.190 nan 0.000 0.452 205 G N 1.709 110.227 108.800 -0.470 0.000 2.334 205 G HA2 0.588 4.548 3.960 -0.000 0.000 0.290 205 G HA3 0.588 4.548 3.960 -0.000 0.000 0.290 205 G C -0.625 174.124 174.900 -0.250 0.000 1.310 205 G CA 0.188 45.117 45.100 -0.283 0.000 1.308 205 G HN 1.407 nan 8.290 nan 0.000 0.612 206 T N -1.547 112.902 114.554 -0.176 0.000 2.768 206 T HA 0.642 4.992 4.350 -0.000 0.000 0.268 206 T C 1.856 176.513 174.700 -0.071 0.000 0.969 206 T CA 0.488 62.521 62.100 -0.111 0.000 1.008 206 T CB 1.289 70.115 68.868 -0.070 0.000 1.371 206 T HN 1.138 nan 8.240 nan 0.000 0.587 207 S N -0.461 115.215 115.700 -0.040 0.000 2.555 207 S HA 0.051 4.521 4.470 -0.000 0.000 0.230 207 S C 1.177 175.765 174.600 -0.020 0.000 0.978 207 S CA 0.856 59.040 58.200 -0.027 0.000 0.934 207 S CB -1.070 62.122 63.200 -0.013 0.000 0.766 207 S HN 1.247 nan 8.310 nan 0.000 0.533 208 T N -1.079 113.465 114.554 -0.017 0.000 3.748 208 T HA 0.619 4.969 4.350 -0.000 0.000 0.281 208 T C -0.690 174.000 174.700 -0.017 0.000 0.977 208 T CA -0.599 61.495 62.100 -0.010 0.000 1.056 208 T CB 0.013 68.887 68.868 0.010 0.000 1.138 208 T HN 0.246 nan 8.240 nan 0.000 0.498 209 L N 1.682 122.882 121.223 -0.039 0.000 2.845 209 L HA 0.511 4.851 4.340 -0.000 0.000 0.253 209 L C -1.576 175.245 176.870 -0.082 0.000 0.959 209 L CA -0.301 54.509 54.840 -0.050 0.000 1.001 209 L CB 1.834 43.866 42.059 -0.045 0.000 1.374 209 L HN 0.269 nan 8.230 nan 0.000 0.469 210 N N 3.961 122.619 118.700 -0.070 0.000 2.817 210 N HA 0.298 5.038 4.740 -0.000 0.000 0.234 210 N C -1.042 174.416 175.510 -0.087 0.000 1.066 210 N CA -0.086 52.914 53.050 -0.083 0.000 0.926 210 N CB 0.745 39.193 38.487 -0.064 0.000 1.176 210 N HN 0.736 nan 8.380 nan 0.000 0.506 211 Q N 1.923 121.652 119.800 -0.118 0.000 2.306 211 Q HA 0.544 4.884 4.340 -0.000 0.000 0.265 211 Q C -1.060 174.861 176.000 -0.132 0.000 1.022 211 Q CA -0.898 54.835 55.803 -0.117 0.000 0.853 211 Q CB 1.434 30.099 28.738 -0.121 0.000 1.327 211 Q HN 0.417 nan 8.270 nan 0.000 0.449 212 R N 3.701 124.134 120.500 -0.111 0.000 2.921 212 R HA 0.361 4.701 4.340 -0.000 0.000 0.269 212 R C -2.160 174.100 176.300 -0.067 0.000 1.696 212 R CA -0.062 55.982 56.100 -0.094 0.000 1.161 212 R CB 0.333 30.573 30.300 -0.101 0.000 1.337 212 R HN 0.610 nan 8.270 nan 0.000 0.496 213 L N 3.293 124.481 121.223 -0.059 0.000 2.334 213 L HA 0.753 5.093 4.340 -0.000 0.000 0.275 213 L C -0.570 176.319 176.870 0.032 0.000 1.036 213 L CA -1.240 53.578 54.840 -0.036 0.000 0.807 213 L CB 2.109 44.099 42.059 -0.114 0.000 1.231 213 L HN 0.236 nan 8.230 nan 0.000 0.438 214 V N 2.482 122.432 119.914 0.059 0.000 2.668 214 V HA 0.374 4.494 4.120 -0.000 0.000 0.304 214 V C -2.157 174.007 176.094 0.116 0.000 1.071 214 V CA -1.228 61.117 62.300 0.076 0.000 0.894 214 V CB 2.084 33.942 31.823 0.059 0.000 1.008 214 V HN 0.614 nan 8.190 nan 0.000 0.425 215 P HA 0.535 nan 4.420 nan 0.000 0.286 215 P C -0.913 176.489 177.300 0.171 0.000 1.293 215 P CA -0.678 62.583 63.100 0.269 0.000 0.770 215 P CB 0.620 32.418 31.700 0.163 0.000 1.206 216 R N -0.037 120.543 120.500 0.134 0.000 2.531 216 R HA 0.474 4.814 4.340 -0.000 0.000 0.293 216 R C -0.831 175.428 176.300 -0.068 0.000 1.124 216 R CA -0.410 55.642 56.100 -0.080 0.000 0.945 216 R CB 1.025 31.164 30.300 -0.269 0.000 1.195 216 R HN 0.410 nan 8.270 nan 0.000 0.433 217 I N 2.381 122.944 120.570 -0.012 0.000 2.385 217 I HA 0.697 4.867 4.170 -0.000 0.000 0.294 217 I C 0.088 176.201 176.117 -0.007 0.000 0.988 217 I CA -0.358 60.947 61.300 0.008 0.000 1.265 217 I CB 1.759 39.780 38.000 0.035 0.000 1.388 217 I HN 0.684 nan 8.210 nan 0.000 0.480 218 A N 3.619 126.439 122.820 -0.000 0.000 2.597 218 A HA 0.589 4.909 4.320 -0.000 0.000 0.292 218 A C -0.801 176.789 177.584 0.011 0.000 1.057 218 A CA -0.543 51.493 52.037 -0.002 0.000 0.674 218 A CB 1.442 20.429 19.000 -0.021 0.000 1.278 218 A HN 0.504 nan 8.150 nan 0.000 0.416 219 T N 2.221 116.782 114.554 0.012 0.000 2.743 219 T HA 0.612 4.962 4.350 -0.000 0.000 0.293 219 T C 0.030 174.739 174.700 0.014 0.000 0.945 219 T CA -0.218 61.892 62.100 0.018 0.000 1.030 219 T CB 0.072 68.951 68.868 0.017 0.000 0.912 219 T HN 0.701 nan 8.240 nan 0.000 0.483 220 R N 1.347 121.859 120.500 0.019 0.000 2.836 220 R HA 0.649 4.989 4.340 -0.000 0.000 0.269 220 R C -0.782 175.528 176.300 0.018 0.000 1.010 220 R CA -1.037 55.073 56.100 0.017 0.000 0.930 220 R CB 0.849 31.159 30.300 0.016 0.000 1.218 220 R HN 0.385 nan 8.270 nan 0.000 0.473 221 S N 0.956 116.665 115.700 0.015 0.000 2.552 221 S HA 0.024 4.493 4.470 -0.000 0.000 0.289 221 S C -0.188 174.418 174.600 0.011 0.000 1.304 221 S CA -0.106 58.101 58.200 0.012 0.000 1.063 221 S CB 0.259 63.465 63.200 0.010 0.000 0.848 221 S HN 0.290 nan 8.310 nan 0.000 0.499 222 K N 1.864 122.268 120.400 0.007 0.000 2.339 222 K HA 0.384 4.704 4.320 -0.000 0.000 0.286 222 K C -0.770 175.825 176.600 -0.008 0.000 1.050 222 K CA -0.111 56.176 56.287 -0.001 0.000 0.956 222 K CB 0.674 33.175 32.500 0.000 0.000 0.990 222 K HN 0.264 nan 8.250 nan 0.000 0.475 223 V N 4.126 124.027 119.914 -0.022 0.000 2.656 223 V HA 0.186 4.306 4.120 -0.000 0.000 0.307 223 V C 0.371 176.435 176.094 -0.051 0.000 1.051 223 V CA -0.778 61.508 62.300 -0.023 0.000 0.893 223 V CB 1.552 33.369 31.823 -0.010 0.000 0.999 223 V HN 1.030 nan 8.190 nan 0.000 0.426 224 N N 3.365 122.044 118.700 -0.035 0.000 2.710 224 N HA -0.232 4.507 4.740 -0.000 0.000 0.249 224 N C 0.958 176.431 175.510 -0.061 0.000 1.059 224 N CA 0.837 53.863 53.050 -0.041 0.000 0.720 224 N CB -0.508 37.953 38.487 -0.043 0.000 0.983 224 N HN 1.492 nan 8.380 nan 0.000 0.544 225 G N -0.947 107.826 108.800 -0.044 0.000 2.143 225 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.249 225 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.249 225 G C -0.197 174.671 174.900 -0.052 0.000 0.981 225 G CA 0.739 45.818 45.100 -0.035 0.000 0.665 225 G HN 0.564 nan 8.290 nan 0.000 0.528 226 Q N -0.934 118.815 119.800 -0.085 0.000 2.309 226 Q HA 0.723 5.063 4.340 -0.000 0.000 0.273 226 Q C 0.552 176.518 176.000 -0.057 0.000 1.040 226 Q CA 0.126 55.862 55.803 -0.112 0.000 0.834 226 Q CB 1.722 30.243 28.738 -0.361 0.000 1.345 226 Q HN 0.226 nan 8.270 nan 0.000 0.414 227 S N 0.853 116.559 115.700 0.011 0.000 2.502 227 S HA 0.339 4.809 4.470 -0.000 0.000 0.215 227 S C 0.606 175.261 174.600 0.092 0.000 1.009 227 S CA 0.453 58.679 58.200 0.043 0.000 0.908 227 S CB 0.133 63.364 63.200 0.051 0.000 0.801 227 S HN 0.714 nan 8.310 nan 0.000 0.505 228 G N 1.407 110.309 108.800 0.170 0.000 2.537 228 G HA2 0.562 4.522 3.960 -0.000 0.000 0.273 228 G HA3 0.562 4.522 3.960 -0.000 0.000 0.273 228 G C -0.563 174.572 174.900 0.392 0.000 1.189 228 G CA -0.547 44.728 45.100 0.292 0.000 0.881 228 G HN 0.317 nan 8.290 nan 0.000 0.535 229 R N -0.220 120.461 120.500 0.302 0.000 2.836 229 R HA 0.489 4.829 4.340 -0.000 0.000 0.269 229 R C -0.826 175.542 176.300 0.114 0.000 1.010 229 R CA -0.914 55.388 56.100 0.338 0.000 0.930 229 R CB 1.884 32.329 30.300 0.240 0.000 1.218 229 R HN 0.451 nan 8.270 nan 0.000 0.473 230 M N 1.355 121.013 119.600 0.097 0.000 2.093 230 M HA 0.372 4.852 4.480 -0.000 0.000 0.297 230 M C -0.430 175.727 176.300 -0.239 0.000 0.938 230 M CA -0.479 54.696 55.300 -0.207 0.000 0.920 230 M CB 2.003 34.464 32.600 -0.231 0.000 1.517 230 M HN 0.498 nan 8.290 nan 0.000 0.427 231 E N 2.302 122.291 120.200 -0.352 0.000 2.283 231 E HA 0.533 4.883 4.350 -0.000 0.000 0.278 231 E C -1.681 174.566 176.600 -0.588 0.000 1.027 231 E CA -0.208 56.008 56.400 -0.306 0.000 0.843 231 E CB 1.195 30.834 29.700 -0.102 0.000 1.062 231 E HN 0.417 nan 8.360 nan 0.000 0.401 232 F N 3.806 123.386 119.950 -0.616 0.000 2.493 232 F HA 0.434 4.961 4.527 -0.000 0.000 0.329 232 F C -0.690 174.514 175.800 -0.994 0.000 1.126 232 F CA -0.580 56.970 58.000 -0.750 0.000 0.937 232 F CB 0.888 39.240 39.000 -1.078 0.000 1.146 232 F HN 0.374 nan 8.300 nan 0.000 0.442 233 F N 2.330 121.889 119.950 -0.652 0.000 2.594 233 F HA 0.622 5.148 4.527 -0.000 0.000 0.335 233 F C -0.489 174.785 175.800 -0.877 0.000 1.058 233 F CA -1.312 56.250 58.000 -0.731 0.000 0.981 233 F CB 1.532 40.006 39.000 -0.877 0.000 1.289 233 F HN 0.412 nan 8.300 nan 0.000 0.490 234 W N -0.919 120.061 121.300 -0.533 0.000 3.042 234 W HA 0.743 5.403 4.660 -0.000 0.000 0.342 234 W C -1.803 174.751 176.519 0.059 0.000 1.240 234 W CA -1.140 56.014 57.345 -0.319 0.000 1.166 234 W CB 1.255 30.738 29.460 0.038 0.000 1.469 234 W HN 0.590 nan 8.180 nan 0.000 0.579 235 T N 0.985 115.860 114.554 0.536 0.000 2.957 235 T HA 0.458 4.808 4.350 -0.000 0.000 0.336 235 T C -1.213 173.782 174.700 0.491 0.000 1.462 235 T CA -0.566 61.774 62.100 0.399 0.000 1.073 235 T CB 1.546 70.665 68.868 0.419 0.000 1.319 235 T HN 0.409 nan 8.240 nan 0.000 0.485 236 I N 3.321 124.125 120.570 0.390 0.000 2.532 236 I HA 0.437 4.607 4.170 -0.000 0.000 0.292 236 I C -0.672 175.586 176.117 0.234 0.000 1.014 236 I CA -0.768 60.729 61.300 0.329 0.000 1.340 236 I CB 1.397 39.581 38.000 0.306 0.000 1.422 236 I HN 0.392 nan 8.210 nan 0.000 0.528 237 L N 7.323 128.675 121.223 0.215 0.000 2.349 237 L HA 0.375 4.715 4.340 -0.000 0.000 0.278 237 L C -0.283 176.677 176.870 0.151 0.000 0.996 237 L CA -0.421 54.523 54.840 0.174 0.000 0.825 237 L CB 1.032 43.211 42.059 0.199 0.000 1.243 237 L HN 0.408 nan 8.230 nan 0.000 0.412 238 K N 5.020 125.489 120.400 0.116 0.000 2.154 238 K HA 0.378 4.698 4.320 -0.000 0.000 0.264 238 K C -2.381 174.270 176.600 0.084 0.000 1.008 238 K CA -1.724 54.620 56.287 0.095 0.000 0.937 238 K CB 0.325 32.869 32.500 0.072 0.000 1.002 238 K HN 0.356 nan 8.250 nan 0.000 0.469 239 P HA -0.096 nan 4.420 nan 0.000 0.257 239 P C -0.825 176.496 177.300 0.034 0.000 1.162 239 P CA 0.767 63.900 63.100 0.055 0.000 0.762 239 P CB -0.048 31.680 31.700 0.048 0.000 0.753 240 N N -0.245 118.466 118.700 0.019 0.000 2.754 240 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 240 N C -0.486 175.023 175.510 -0.003 0.000 1.093 240 N CA 1.066 54.113 53.050 -0.004 0.000 0.699 240 N CB -1.485 36.999 38.487 -0.005 0.000 1.016 240 N HN 0.487 nan 8.380 nan 0.000 0.552 241 D N -0.265 120.142 120.400 0.012 0.000 2.498 241 D HA 0.665 5.305 4.640 -0.000 0.000 0.247 241 D C -0.681 175.627 176.300 0.013 0.000 1.070 241 D CA -0.434 53.575 54.000 0.014 0.000 0.842 241 D CB 1.479 42.300 40.800 0.035 0.000 1.361 241 D HN 0.208 nan 8.370 nan 0.000 0.484 242 A N 4.079 126.893 122.820 -0.011 0.000 2.289 242 A HA 0.463 4.782 4.320 -0.000 0.000 0.298 242 A C -0.105 177.457 177.584 -0.036 0.000 1.208 242 A CA -0.638 51.388 52.037 -0.019 0.000 0.845 242 A CB 0.306 19.281 19.000 -0.042 0.000 1.125 242 A HN 0.647 nan 8.150 nan 0.000 0.517 243 I N 3.210 123.770 120.570 -0.017 0.000 2.331 243 I HA 0.271 4.441 4.170 -0.000 0.000 0.292 243 I C -0.857 175.103 176.117 -0.261 0.000 0.998 243 I CA -0.540 60.647 61.300 -0.189 0.000 1.267 243 I CB 0.655 38.547 38.000 -0.180 0.000 1.386 243 I HN 0.607 nan 8.210 nan 0.000 0.476 244 N N 8.074 126.528 118.700 -0.409 0.000 2.483 244 N HA 0.328 5.068 4.740 -0.000 0.000 0.267 244 N C -1.470 173.788 175.510 -0.421 0.000 0.998 244 N CA -0.279 52.604 53.050 -0.279 0.000 0.918 244 N CB 1.445 39.832 38.487 -0.167 0.000 1.215 244 N HN 0.370 nan 8.380 nan 0.000 0.500 245 F N 0.972 120.847 119.950 -0.125 0.000 2.408 245 F HA 0.318 4.844 4.527 -0.000 0.000 0.344 245 F C 0.891 176.591 175.800 -0.165 0.000 1.112 245 F CA -0.521 57.351 58.000 -0.212 0.000 1.096 245 F CB 1.521 40.454 39.000 -0.111 0.000 1.129 245 F HN 0.309 nan 8.300 nan 0.000 0.486 246 E N 1.979 122.140 120.200 -0.065 0.000 2.292 246 E HA 0.618 4.968 4.350 -0.000 0.000 0.272 246 E C -1.536 174.953 176.600 -0.186 0.000 0.881 246 E CA -0.520 55.859 56.400 -0.035 0.000 0.754 246 E CB 2.002 31.743 29.700 0.069 0.000 1.201 246 E HN 0.575 nan 8.360 nan 0.000 0.425 247 S N 2.463 118.015 115.700 -0.246 0.000 2.567 247 S HA 0.301 4.771 4.470 -0.000 0.000 0.270 247 S C -1.454 172.969 174.600 -0.296 0.000 1.152 247 S CA -0.611 57.287 58.200 -0.503 0.000 0.835 247 S CB 1.010 63.926 63.200 -0.474 0.000 1.115 247 S HN 0.686 nan 8.310 nan 0.000 0.459 248 N N 1.447 119.856 118.700 -0.484 0.000 2.377 248 N HA 0.405 5.145 4.740 -0.000 0.000 0.259 248 N C 0.036 175.330 175.510 -0.359 0.000 1.332 248 N CA 0.278 53.250 53.050 -0.131 0.000 0.877 248 N CB 0.878 39.263 38.487 -0.171 0.000 1.299 248 N HN 1.140 nan 8.380 nan 0.000 0.501 249 G N 0.499 108.910 108.800 -0.648 0.000 2.352 249 G HA2 0.191 4.151 3.960 -0.000 0.000 0.305 249 G HA3 0.191 4.151 3.960 -0.000 0.000 0.305 249 G C -0.659 173.726 174.900 -0.858 0.000 1.537 249 G CA -0.366 44.086 45.100 -1.082 0.000 0.959 249 G HN 0.063 nan 8.290 nan 0.000 0.668 250 N N -2.155 115.669 118.700 -1.460 0.000 2.815 250 N HA -0.203 4.537 4.740 -0.000 0.000 0.247 250 N C 0.099 175.461 175.510 -0.246 0.000 1.030 250 N CA 1.599 54.073 53.050 -0.959 0.000 0.881 250 N CB -0.982 37.167 38.487 -0.563 0.000 1.134 250 N HN 0.911 nan 8.380 nan 0.000 0.582 251 F N 2.252 122.019 119.950 -0.306 0.000 2.445 251 F HA 0.427 4.954 4.527 -0.000 0.000 0.359 251 F C 0.300 176.052 175.800 -0.079 0.000 1.101 251 F CA -1.525 56.385 58.000 -0.150 0.000 1.177 251 F CB 0.221 39.146 39.000 -0.125 0.000 1.110 251 F HN -0.003 nan 8.300 nan 0.000 0.522 252 I N 7.209 127.703 120.570 -0.127 0.000 2.307 252 I HA 0.332 4.502 4.170 -0.000 0.000 0.287 252 I C 0.346 176.081 176.117 -0.636 0.000 1.054 252 I CA -0.582 60.530 61.300 -0.314 0.000 1.218 252 I CB 0.512 38.392 38.000 -0.199 0.000 1.398 252 I HN 0.693 nan 8.210 nan 0.000 0.475 253 A N 9.434 131.665 122.820 -0.982 0.000 2.313 253 A HA 0.671 4.991 4.320 -0.000 0.000 0.261 253 A C -2.479 174.904 177.584 -0.335 0.000 1.090 253 A CA -1.237 50.198 52.037 -1.002 0.000 0.807 253 A CB 0.040 18.555 19.000 -0.809 0.000 1.055 253 A HN 0.423 nan 8.150 nan 0.000 0.492 254 P HA 0.310 nan 4.420 nan 0.000 0.301 254 P C -0.163 177.074 177.300 -0.104 0.000 1.338 254 P CA -0.189 62.863 63.100 -0.081 0.000 0.834 254 P CB 1.833 33.526 31.700 -0.011 0.000 0.967 255 E N 2.899 123.032 120.200 -0.111 0.000 2.057 255 E HA -0.012 4.338 4.350 -0.000 0.000 0.190 255 E C -0.288 175.984 176.600 -0.547 0.000 0.969 255 E CA 0.658 56.865 56.400 -0.320 0.000 0.812 255 E CB 0.014 29.502 29.700 -0.352 0.000 0.777 255 E HN 0.423 nan 8.360 nan 0.000 0.455 256 Y N -0.380 119.826 120.300 -0.156 0.000 2.457 256 Y HA 0.623 5.172 4.550 -0.000 0.000 0.333 256 Y C 0.252 175.922 175.900 -0.383 0.000 1.119 256 Y CA -0.763 57.180 58.100 -0.261 0.000 1.143 256 Y CB 1.822 40.114 38.460 -0.281 0.000 1.230 256 Y HN 0.065 nan 8.280 nan 0.000 0.469 257 A N 1.134 123.774 122.820 -0.300 0.000 3.184 257 A HA 0.849 5.169 4.320 -0.000 0.000 0.206 257 A C -2.035 175.154 177.584 -0.658 0.000 1.262 257 A CA -0.692 51.124 52.037 -0.368 0.000 0.891 257 A CB 0.895 19.763 19.000 -0.221 0.000 1.526 257 A HN 0.723 nan 8.150 nan 0.000 0.508 258 Y N -0.441 119.782 120.300 -0.127 0.000 2.362 258 Y HA 0.369 4.919 4.550 -0.000 0.000 0.326 258 Y C -0.239 175.651 175.900 -0.018 0.000 1.083 258 Y CA -0.533 57.441 58.100 -0.210 0.000 1.073 258 Y CB 2.157 40.211 38.460 -0.676 0.000 1.211 258 Y HN 0.534 nan 8.280 nan 0.000 0.433 259 K N 4.248 124.783 120.400 0.225 0.000 2.285 259 K HA 0.400 4.719 4.320 -0.000 0.000 0.286 259 K C -0.647 176.113 176.600 0.267 0.000 1.072 259 K CA -0.294 56.114 56.287 0.201 0.000 0.913 259 K CB 0.605 33.186 32.500 0.135 0.000 1.067 259 K HN 0.569 nan 8.250 nan 0.000 0.479 260 I N 5.102 125.819 120.570 0.245 0.000 2.357 260 I HA -0.083 4.087 4.170 -0.000 0.000 0.300 260 I C 1.087 177.255 176.117 0.086 0.000 1.159 260 I CA -0.158 61.262 61.300 0.199 0.000 1.339 260 I CB 0.170 38.282 38.000 0.187 0.000 1.458 260 I HN 0.497 nan 8.210 nan 0.000 0.577 261 V N 4.733 124.665 119.914 0.030 0.000 2.355 261 V HA -0.056 4.064 4.120 -0.000 0.000 0.224 261 V C 1.069 177.149 176.094 -0.023 0.000 1.073 261 V CA 0.725 63.028 62.300 0.004 0.000 1.059 261 V CB -0.164 31.649 31.823 -0.017 0.000 0.678 261 V HN 0.597 nan 8.190 nan 0.000 0.479 262 K N 1.092 121.451 120.400 -0.068 0.000 2.227 262 K HA 0.299 4.619 4.320 -0.000 0.000 0.280 262 K C -0.396 176.117 176.600 -0.144 0.000 1.041 262 K CA -0.087 56.143 56.287 -0.095 0.000 0.905 262 K CB 0.624 33.054 32.500 -0.115 0.000 1.068 262 K HN 0.258 nan 8.250 nan 0.000 0.470 263 K N 1.768 122.111 120.400 -0.094 0.000 2.211 263 K HA 0.686 5.005 4.320 -0.000 0.000 0.237 263 K C 0.003 176.552 176.600 -0.084 0.000 1.002 263 K CA -0.729 55.505 56.287 -0.089 0.000 0.885 263 K CB 1.893 34.367 32.500 -0.042 0.000 1.136 263 K HN 0.819 nan 8.250 nan 0.000 0.448 264 G N 0.403 109.160 108.800 -0.071 0.000 2.530 264 G HA2 0.007 3.967 3.960 -0.000 0.000 0.081 264 G HA3 0.007 3.967 3.960 -0.000 0.000 0.081 264 G C -1.826 173.047 174.900 -0.044 0.000 1.062 264 G CA -0.577 44.488 45.100 -0.058 0.000 1.108 264 G HN 0.530 nan 8.290 nan 0.000 0.466 265 D N 0.477 120.856 120.400 -0.036 0.000 2.787 265 D HA 0.696 5.336 4.640 -0.000 0.000 0.246 265 D C -0.579 175.734 176.300 0.022 0.000 1.150 265 D CA -0.128 53.865 54.000 -0.013 0.000 0.864 265 D CB 1.871 42.666 40.800 -0.008 0.000 1.481 265 D HN 0.567 nan 8.370 nan 0.000 0.509 266 S N 0.701 116.425 115.700 0.039 0.000 2.596 266 S HA 0.703 5.173 4.470 -0.000 0.000 0.270 266 S C -1.209 173.421 174.600 0.051 0.000 1.155 266 S CA -0.389 57.875 58.200 0.108 0.000 0.827 266 S CB 1.842 65.174 63.200 0.221 0.000 1.130 266 S HN 0.271 nan 8.310 nan 0.000 0.467 267 T N 1.905 116.499 114.554 0.067 0.000 2.930 267 T HA 0.607 4.957 4.350 -0.000 0.000 0.290 267 T C -0.780 173.931 174.700 0.018 0.000 1.052 267 T CA -0.452 61.654 62.100 0.009 0.000 1.017 267 T CB 0.953 69.807 68.868 -0.024 0.000 1.137 267 T HN 0.526 nan 8.240 nan 0.000 0.511 268 I N 2.310 122.862 120.570 -0.030 0.000 2.316 268 I HA 0.319 4.489 4.170 -0.000 0.000 0.286 268 I C 0.292 176.385 176.117 -0.040 0.000 1.107 268 I CA -0.237 61.028 61.300 -0.057 0.000 1.219 268 I CB 0.521 38.459 38.000 -0.103 0.000 1.455 268 I HN 0.515 nan 8.210 nan 0.000 0.498 269 M N 5.198 124.796 119.600 -0.004 0.000 2.252 269 M HA 0.055 4.535 4.480 -0.000 0.000 0.329 269 M C 0.621 176.900 176.300 -0.035 0.000 1.101 269 M CA 0.768 56.058 55.300 -0.016 0.000 1.117 269 M CB 0.376 32.988 32.600 0.020 0.000 1.563 269 M HN 0.276 nan 8.290 nan 0.000 0.445 270 K N 2.561 122.935 120.400 -0.042 0.000 2.681 270 K HA 0.180 4.500 4.320 -0.000 0.000 0.211 270 K C -0.301 176.265 176.600 -0.057 0.000 1.075 270 K CA -0.028 56.232 56.287 -0.044 0.000 1.141 270 K CB 0.169 32.654 32.500 -0.025 0.000 0.896 270 K HN 0.742 nan 8.250 nan 0.000 0.470 271 S N 0.166 115.828 115.700 -0.063 0.000 2.617 271 S HA 0.130 4.600 4.470 -0.000 0.000 0.269 271 S C 0.915 175.484 174.600 -0.053 0.000 1.292 271 S CA -0.106 58.050 58.200 -0.073 0.000 1.010 271 S CB 1.210 64.367 63.200 -0.072 0.000 0.944 271 S HN 0.197 nan 8.310 nan 0.000 0.536 272 E N 1.291 121.460 120.200 -0.051 0.000 2.460 272 E HA 0.340 4.690 4.350 -0.000 0.000 0.200 272 E C -0.172 176.413 176.600 -0.025 0.000 1.011 272 E CA 0.048 56.427 56.400 -0.034 0.000 0.912 272 E CB 0.046 29.728 29.700 -0.029 0.000 0.953 272 E HN 0.585 nan 8.360 nan 0.000 0.494 273 L N 0.621 121.826 121.223 -0.029 0.000 2.472 273 L HA 0.169 4.509 4.340 -0.000 0.000 0.260 273 L C 0.899 177.773 176.870 0.007 0.000 1.209 273 L CA 0.012 54.843 54.840 -0.016 0.000 0.817 273 L CB 0.388 42.430 42.059 -0.028 0.000 1.106 273 L HN -0.059 nan 8.230 nan 0.000 0.479 274 E N -0.750 119.463 120.200 0.022 0.000 3.029 274 E HA 0.258 4.608 4.350 -0.000 0.000 0.249 274 E C -1.405 175.261 176.600 0.111 0.000 1.089 274 E CA -0.497 55.936 56.400 0.056 0.000 1.089 274 E CB 0.454 30.184 29.700 0.050 0.000 1.428 274 E HN 0.296 nan 8.360 nan 0.000 0.555 275 Y N -0.695 119.592 120.300 -0.021 0.000 2.310 275 Y HA 0.496 5.046 4.550 -0.000 0.000 0.326 275 Y C 0.795 176.688 175.900 -0.011 0.000 1.151 275 Y CA -0.045 58.044 58.100 -0.019 0.000 1.195 275 Y CB 1.614 40.057 38.460 -0.027 0.000 1.210 275 Y HN 0.466 nan 8.280 nan 0.000 0.483 276 G N 3.003 111.489 108.800 -0.523 0.000 3.377 276 G HA2 0.019 3.979 3.960 -0.000 0.000 0.257 276 G HA3 0.019 3.979 3.960 -0.000 0.000 0.257 276 G C -0.234 174.359 174.900 -0.510 0.000 1.038 276 G CA -0.176 44.688 45.100 -0.392 0.000 0.809 276 G HN 0.832 nan 8.290 nan 0.000 0.526 277 N N -0.277 117.810 118.700 -1.021 0.000 2.740 277 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 277 N C 0.559 175.899 175.510 -0.283 0.000 1.062 277 N CA 1.116 53.831 53.050 -0.558 0.000 0.704 277 N CB -2.137 36.228 38.487 -0.205 0.000 0.968 277 N HN 0.600 nan 8.380 nan 0.000 0.547 278 c N -1.137 117.287 118.600 -0.294 0.000 2.656 278 c HA 0.819 5.389 4.570 -0.000 0.000 0.404 278 c C 0.547 174.610 174.090 -0.045 0.000 1.423 278 c CA -1.064 55.191 56.329 -0.124 0.000 1.784 278 c CB 1.527 43.974 42.510 -0.104 0.000 2.093 278 c HN 0.516 nan 8.230 nan 0.000 0.492 279 N N -0.595 118.099 118.700 -0.009 0.000 2.369 279 N HA 0.611 5.351 4.740 -0.000 0.000 0.287 279 N C -1.248 174.274 175.510 0.020 0.000 1.067 279 N CA 0.291 53.357 53.050 0.026 0.000 0.888 279 N CB 2.218 40.723 38.487 0.031 0.000 1.616 279 N HN 1.076 nan 8.380 nan 0.000 0.482 280 T N 0.906 115.479 114.554 0.032 0.000 2.841 280 T HA 0.462 4.812 4.350 -0.000 0.000 0.296 280 T C -0.016 174.696 174.700 0.020 0.000 1.166 280 T CA -0.429 61.681 62.100 0.017 0.000 1.007 280 T CB 0.932 69.803 68.868 0.005 0.000 1.253 280 T HN 0.497 nan 8.240 nan 0.000 0.511 281 K N 0.194 120.597 120.400 0.005 0.000 2.374 281 K HA 0.359 4.679 4.320 -0.000 0.000 0.196 281 K C 0.062 176.655 176.600 -0.012 0.000 1.023 281 K CA -0.116 56.172 56.287 0.003 0.000 1.103 281 K CB 0.320 32.820 32.500 -0.001 0.000 0.848 281 K HN 0.429 nan 8.250 nan 0.000 0.528 282 c N 0.704 119.288 118.600 -0.027 0.000 2.891 282 c HA 0.458 5.028 4.570 -0.000 0.000 0.342 282 c C -1.944 172.096 174.090 -0.083 0.000 1.126 282 c CA -0.505 55.790 56.329 -0.057 0.000 1.322 282 c CB 1.455 43.929 42.510 -0.060 0.000 1.763 282 c HN 0.356 nan 8.230 nan 0.000 0.491 283 Q N 2.222 121.943 119.800 -0.132 0.000 2.389 283 Q HA 0.839 5.179 4.340 -0.000 0.000 0.277 283 Q C -0.625 175.266 176.000 -0.182 0.000 1.082 283 Q CA -0.004 55.692 55.803 -0.179 0.000 0.810 283 Q CB 2.331 30.880 28.738 -0.315 0.000 1.374 283 Q HN 1.005 nan 8.270 nan 0.000 0.422 284 T N -0.178 114.277 114.554 -0.164 0.000 2.900 284 T HA 0.540 4.890 4.350 -0.000 0.000 0.303 284 T C -2.296 172.281 174.700 -0.206 0.000 1.142 284 T CA -1.875 60.144 62.100 -0.135 0.000 1.007 284 T CB 1.526 70.362 68.868 -0.054 0.000 1.156 284 T HN 0.382 nan 8.240 nan 0.000 0.490 285 P HA -0.055 nan 4.420 nan 0.000 0.217 285 P C 1.563 178.675 177.300 -0.314 0.000 1.148 285 P CA 1.234 64.158 63.100 -0.294 0.000 0.828 285 P CB -0.000 31.458 31.700 -0.403 0.000 0.783 286 M N -2.050 117.315 119.600 -0.392 0.000 2.492 286 M HA 0.138 4.618 4.480 -0.000 0.000 0.262 286 M C 0.738 176.676 176.300 -0.604 0.000 1.090 286 M CA 0.841 55.892 55.300 -0.416 0.000 1.110 286 M CB -0.154 32.243 32.600 -0.340 0.000 1.407 286 M HN -0.011 nan 8.290 nan 0.000 0.470 287 G N -0.747 107.788 108.800 -0.441 0.000 2.339 287 G HA2 0.421 4.381 3.960 -0.000 0.000 0.302 287 G HA3 0.421 4.381 3.960 -0.000 0.000 0.302 287 G C -1.780 173.027 174.900 -0.155 0.000 1.425 287 G CA -0.509 44.393 45.100 -0.330 0.000 0.899 287 G HN 0.262 nan 8.290 nan 0.000 0.619 288 A N -0.581 122.199 122.820 -0.066 0.000 2.287 288 A HA 0.832 5.152 4.320 -0.000 0.000 0.273 288 A C 0.074 177.648 177.584 -0.016 0.000 1.091 288 A CA -0.248 51.763 52.037 -0.044 0.000 0.817 288 A CB 0.371 19.357 19.000 -0.022 0.000 1.069 288 A HN 0.912 nan 8.150 nan 0.000 0.492 289 I N 0.603 121.145 120.570 -0.048 0.000 2.509 289 I HA 0.235 4.405 4.170 -0.000 0.000 0.293 289 I C 0.474 176.568 176.117 -0.038 0.000 1.020 289 I CA -0.432 60.836 61.300 -0.055 0.000 1.088 289 I CB 2.228 40.136 38.000 -0.154 0.000 1.267 289 I HN 0.805 nan 8.210 nan 0.000 0.430 290 N N 2.388 121.076 118.700 -0.020 0.000 2.325 290 N HA -0.015 4.724 4.740 -0.000 0.000 0.182 290 N C 0.407 175.913 175.510 -0.006 0.000 1.088 290 N CA 0.133 53.177 53.050 -0.009 0.000 0.879 290 N CB 0.440 38.926 38.487 -0.002 0.000 0.983 290 N HN 0.652 nan 8.380 nan 0.000 0.471 291 S N -1.240 114.456 115.700 -0.007 0.000 2.562 291 S HA 0.265 4.734 4.470 -0.000 0.000 0.275 291 S C 0.847 175.455 174.600 0.014 0.000 1.281 291 S CA -0.517 57.690 58.200 0.011 0.000 1.045 291 S CB 1.526 64.743 63.200 0.028 0.000 0.962 291 S HN 0.093 nan 8.310 nan 0.000 0.503 292 S N 2.546 118.258 115.700 0.020 0.000 2.558 292 S HA 0.158 4.628 4.470 -0.000 0.000 0.217 292 S C 0.752 175.373 174.600 0.033 0.000 0.975 292 S CA -0.138 58.074 58.200 0.020 0.000 0.912 292 S CB -0.326 62.885 63.200 0.018 0.000 0.776 292 S HN 0.677 nan 8.310 nan 0.000 0.526 293 M N 2.756 122.386 119.600 0.050 0.000 2.245 293 M HA 0.053 4.533 4.480 -0.000 0.000 0.335 293 M C -1.384 174.964 176.300 0.080 0.000 1.155 293 M CA -1.649 53.700 55.300 0.082 0.000 1.055 293 M CB -0.478 32.187 32.600 0.107 0.000 1.670 293 M HN -0.040 nan 8.290 nan 0.000 0.447 294 P HA -0.028 nan 4.420 nan 0.000 0.220 294 P C -0.086 177.131 177.300 -0.138 0.000 1.152 294 P CA 1.337 64.426 63.100 -0.018 0.000 0.812 294 P CB 0.274 31.987 31.700 0.021 0.000 0.792 295 F N -0.620 119.355 119.950 0.041 0.000 2.594 295 F HA 0.545 5.072 4.527 -0.000 0.000 0.335 295 F C 0.857 176.718 175.800 0.103 0.000 1.058 295 F CA -0.598 57.416 58.000 0.024 0.000 0.981 295 F CB 1.062 40.035 39.000 -0.045 0.000 1.289 295 F HN -0.025 nan 8.300 nan 0.000 0.490 296 H N -1.916 117.274 119.070 0.201 0.000 3.037 296 H HA 0.341 4.897 4.556 -0.000 0.000 0.336 296 H C -1.586 173.755 175.328 0.021 0.000 1.323 296 H CA -1.142 54.974 56.048 0.113 0.000 1.159 296 H CB 0.963 30.802 29.762 0.129 0.000 1.882 296 H HN 0.562 nan 8.280 nan 0.000 0.535 297 N N 1.116 119.845 118.700 0.047 0.000 2.241 297 N HA 0.157 4.897 4.740 -0.000 0.000 0.238 297 N C -0.050 175.640 175.510 0.301 0.000 1.244 297 N CA -0.212 52.748 53.050 -0.149 0.000 0.880 297 N CB 0.692 39.089 38.487 -0.151 0.000 1.179 297 N HN 0.430 nan 8.380 nan 0.000 0.513 298 I N 0.431 121.364 120.570 0.605 0.000 2.094 298 I HA -0.114 4.056 4.170 -0.000 0.000 0.234 298 I C 0.391 176.856 176.117 0.579 0.000 1.063 298 I CA 1.400 63.026 61.300 0.543 0.000 1.328 298 I CB -0.139 38.141 38.000 0.466 0.000 1.058 298 I HN 0.297 nan 8.210 nan 0.000 0.400 299 H N -0.518 118.799 119.070 0.411 0.000 3.029 299 H HA 0.204 4.760 4.556 -0.000 0.000 0.358 299 H C -2.157 172.852 175.328 -0.531 0.000 1.129 299 H CA -1.554 54.460 56.048 -0.056 0.000 1.230 299 H CB 2.186 31.940 29.762 -0.014 0.000 1.827 299 H HN -0.259 nan 8.280 nan 0.000 0.530 300 P HA -0.111 nan 4.420 nan 0.000 0.216 300 P C -0.121 176.926 177.300 -0.423 0.000 1.153 300 P CA 0.655 63.122 63.100 -1.055 0.000 0.848 300 P CB 0.574 31.770 31.700 -0.840 0.000 0.787 301 L N 0.618 121.645 121.223 -0.327 0.000 2.356 301 L HA 0.318 4.658 4.340 -0.000 0.000 0.282 301 L C 0.525 177.435 176.870 0.066 0.000 1.132 301 L CA 0.633 55.445 54.840 -0.045 0.000 0.923 301 L CB -0.544 41.533 42.059 0.031 0.000 1.278 301 L HN -0.155 nan 8.230 nan 0.000 0.436 302 T N 4.296 118.852 114.554 0.003 0.000 2.907 302 T HA 0.855 5.205 4.350 -0.000 0.000 0.292 302 T C -0.399 174.265 174.700 -0.059 0.000 1.043 302 T CA -0.415 61.682 62.100 -0.006 0.000 1.003 302 T CB 2.020 70.935 68.868 0.078 0.000 1.084 302 T HN 0.387 nan 8.240 nan 0.000 0.483 303 I N -1.010 119.490 120.570 -0.118 0.000 2.827 303 I HA 0.902 5.072 4.170 -0.000 0.000 0.298 303 I C -0.032 176.018 176.117 -0.113 0.000 1.235 303 I CA -0.833 60.398 61.300 -0.116 0.000 1.021 303 I CB 1.911 39.822 38.000 -0.149 0.000 1.259 303 I HN 0.932 nan 8.210 nan 0.000 0.427 304 G N 3.130 111.894 108.800 -0.059 0.000 2.384 304 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.668 304 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.668 304 G C -1.213 173.673 174.900 -0.022 0.000 1.280 304 G CA -0.482 44.597 45.100 -0.035 0.000 0.992 304 G HN 1.110 nan 8.290 nan 0.000 0.512 305 E N -0.092 120.099 120.200 -0.015 0.000 2.003 305 E HA 0.452 4.802 4.350 -0.000 0.000 0.279 305 E C -0.076 176.517 176.600 -0.011 0.000 1.132 305 E CA -0.327 56.066 56.400 -0.011 0.000 0.888 305 E CB -0.411 29.284 29.700 -0.008 0.000 1.056 305 E HN 0.617 nan 8.360 nan 0.000 0.399 306 c N 4.911 123.509 118.600 -0.003 0.000 2.667 306 c HA 0.569 5.138 4.570 -0.000 0.000 0.323 306 c C -2.168 171.944 174.090 0.035 0.000 1.214 306 c CA -1.544 54.792 56.329 0.012 0.000 1.721 306 c CB 1.183 43.714 42.510 0.034 0.000 2.275 306 c HN 0.698 nan 8.230 nan 0.000 0.491 307 P HA 0.202 nan 4.420 nan 0.000 0.271 307 P C -0.715 176.678 177.300 0.156 0.000 1.233 307 P CA -0.121 63.036 63.100 0.095 0.000 0.789 307 P CB 0.397 32.206 31.700 0.181 0.000 0.951 308 K N 0.782 121.157 120.400 -0.041 0.000 2.098 308 K HA 0.235 4.554 4.320 -0.000 0.000 0.257 308 K C -0.299 176.253 176.600 -0.080 0.000 0.999 308 K CA -0.411 55.836 56.287 -0.067 0.000 0.924 308 K CB 0.239 32.610 32.500 -0.215 0.000 1.028 308 K HN 0.477 nan 8.250 nan 0.000 0.466 309 Y N 0.948 121.117 120.300 -0.217 0.000 2.310 309 Y HA 0.334 4.884 4.550 -0.000 0.000 0.326 309 Y C -0.249 175.596 175.900 -0.093 0.000 1.151 309 Y CA -0.533 57.345 58.100 -0.369 0.000 1.195 309 Y CB 0.899 39.182 38.460 -0.295 0.000 1.210 309 Y HN 0.322 nan 8.280 nan 0.000 0.483 310 V N 3.346 122.828 119.914 -0.721 0.000 3.078 310 V HA 0.446 4.566 4.120 -0.000 0.000 0.311 310 V C -0.094 175.460 176.094 -0.900 0.000 1.138 310 V CA -0.919 61.062 62.300 -0.532 0.000 1.007 310 V CB 1.977 33.693 31.823 -0.177 0.000 1.045 310 V HN 0.838 nan 8.190 nan 0.000 0.432 311 K N 0.727 120.858 120.400 -0.448 0.000 2.444 311 K HA 0.196 4.516 4.320 -0.000 0.000 0.193 311 K C 0.616 177.109 176.600 -0.179 0.000 1.024 311 K CA 0.586 56.712 56.287 -0.268 0.000 1.077 311 K CB 0.134 32.611 32.500 -0.039 0.000 0.833 311 K HN 0.886 nan 8.250 nan 0.000 0.517 312 S N 0.188 115.766 115.700 -0.202 0.000 2.601 312 S HA 0.186 4.655 4.470 -0.000 0.000 0.271 312 S C 0.473 174.998 174.600 -0.125 0.000 1.305 312 S CA -0.850 57.263 58.200 -0.146 0.000 1.022 312 S CB 1.305 64.404 63.200 -0.168 0.000 0.940 312 S HN 0.186 nan 8.310 nan 0.000 0.525 313 N N 0.705 119.354 118.700 -0.086 0.000 2.368 313 N HA 0.039 4.779 4.740 -0.000 0.000 0.176 313 N C 0.232 175.706 175.510 -0.060 0.000 1.021 313 N CA 0.523 53.538 53.050 -0.059 0.000 0.888 313 N CB 0.024 38.487 38.487 -0.039 0.000 0.995 313 N HN 0.550 nan 8.380 nan 0.000 0.437 314 R N 1.056 121.511 120.500 -0.076 0.000 2.502 314 R HA 0.320 4.660 4.340 -0.000 0.000 0.298 314 R C -1.923 174.317 176.300 -0.100 0.000 1.018 314 R CA -0.479 55.579 56.100 -0.070 0.000 0.899 314 R CB 0.635 30.903 30.300 -0.054 0.000 1.181 314 R HN -0.037 nan 8.270 nan 0.000 0.444 315 L N 4.966 126.125 121.223 -0.107 0.000 2.504 315 L HA 0.454 4.794 4.340 -0.000 0.000 0.265 315 L C -1.576 175.233 176.870 -0.102 0.000 0.975 315 L CA -0.461 54.290 54.840 -0.150 0.000 0.864 315 L CB 2.058 43.957 42.059 -0.267 0.000 1.212 315 L HN 0.323 nan 8.230 nan 0.000 0.416 316 V N 5.090 124.956 119.914 -0.080 0.000 2.577 316 V HA 0.475 4.595 4.120 -0.000 0.000 0.303 316 V C -0.210 175.862 176.094 -0.037 0.000 1.042 316 V CA -0.655 61.619 62.300 -0.044 0.000 0.872 316 V CB 2.095 33.900 31.823 -0.031 0.000 0.998 316 V HN 0.503 nan 8.190 nan 0.000 0.423 317 L N 3.414 124.627 121.223 -0.017 0.000 2.343 317 L HA 0.816 5.156 4.340 -0.000 0.000 0.275 317 L C 0.514 177.389 176.870 0.008 0.000 1.056 317 L CA -0.431 54.405 54.840 -0.006 0.000 0.804 317 L CB 1.711 43.774 42.059 0.006 0.000 1.203 317 L HN 0.824 nan 8.230 nan 0.000 0.440 318 A N 1.157 123.982 122.820 0.009 0.000 2.249 318 A HA 0.469 4.789 4.320 -0.000 0.000 0.314 318 A C 0.576 178.177 177.584 0.028 0.000 1.290 318 A CA -0.053 51.997 52.037 0.021 0.000 0.893 318 A CB 0.672 19.679 19.000 0.012 0.000 1.165 318 A HN 0.855 nan 8.150 nan 0.000 0.530 319 T N 0.528 115.111 114.554 0.049 0.000 3.038 319 T HA 0.320 4.670 4.350 -0.000 0.000 0.244 319 T C 1.102 175.832 174.700 0.049 0.000 1.016 319 T CA 0.800 62.922 62.100 0.037 0.000 1.098 319 T CB -0.372 68.512 68.868 0.026 0.000 0.954 319 T HN 0.843 nan 8.240 nan 0.000 0.469 320 G N 1.183 110.060 108.800 0.128 0.000 2.508 320 G HA2 0.599 4.559 3.960 -0.000 0.000 0.278 320 G HA3 0.599 4.559 3.960 -0.000 0.000 0.278 320 G C -0.571 174.414 174.900 0.142 0.000 1.389 320 G CA -0.940 44.290 45.100 0.217 0.000 1.050 320 G HN 0.451 nan 8.290 nan 0.000 0.522 321 L N -0.013 121.320 121.223 0.183 0.000 2.439 321 L HA 0.319 4.659 4.340 -0.000 0.000 0.261 321 L C 1.039 177.940 176.870 0.051 0.000 1.153 321 L CA -0.820 54.073 54.840 0.088 0.000 0.808 321 L CB 0.765 42.902 42.059 0.130 0.000 1.126 321 L HN 0.323 nan 8.230 nan 0.000 0.460 322 R N 2.338 122.825 120.500 -0.021 0.000 2.638 322 R HA -0.143 4.197 4.340 -0.000 0.000 0.351 322 R C -0.179 176.148 176.300 0.044 0.000 0.871 322 R CA 0.398 56.485 56.100 -0.021 0.000 1.091 322 R CB -0.745 29.501 30.300 -0.090 0.000 0.900 322 R HN 0.524 nan 8.270 nan 0.000 0.405 323 N N 1.721 120.446 118.700 0.041 0.000 2.868 323 N HA 0.021 4.761 4.740 -0.000 0.000 0.252 323 N C -0.951 174.586 175.510 0.045 0.000 1.130 323 N CA -0.086 52.991 53.050 0.044 0.000 1.026 323 N CB 0.474 38.952 38.487 -0.015 0.000 1.335 323 N HN 0.271 nan 8.380 nan 0.000 0.516 324 S N 3.176 118.936 115.700 0.100 0.000 2.404 324 S HA 0.294 4.764 4.470 -0.000 0.000 0.309 324 S C -2.048 172.588 174.600 0.059 0.000 1.076 324 S CA -1.022 57.226 58.200 0.080 0.000 1.095 324 S CB 1.111 64.378 63.200 0.111 0.000 0.972 324 S HN 0.520 nan 8.310 nan 0.000 0.484 325 P HA 0.079 nan 4.420 nan 0.000 0.274 325 P C 0.266 177.540 177.300 -0.043 0.000 1.264 325 P CA -0.339 62.741 63.100 -0.034 0.000 0.795 325 P CB 0.272 31.950 31.700 -0.037 0.000 1.064 326 Q N 0.000 119.760 119.800 -0.066 0.000 2.315 326 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 326 Q CA 0.000 55.763 55.803 -0.067 0.000 1.022 326 Q CB 0.000 28.713 28.738 -0.041 0.000 1.108 326 Q HN 0.000 nan 8.270 nan 0.000 0.481