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 2wr2_1_A DATA FIRST_RESID 5 DATA SEQUENCE DQIcIGYHAN NSTEKVDTIL ERNVTVTHAK DILEKTHNGK LcRLSGIPPL DATA SEQUENCE ELGDcSIAGW LLGNPEcDRL LSVPEWSYIV EKENPVNGLC YPGSFNDYEE DATA SEQUENCE LKHLITSVTH FEKVKILPRD QWTQHTTTGG SRACAVLDNP SFFRNMVWLT DATA SEQUENCE KKGSNYPIAK RSYNNTSGEQ MLIIWGIHHP NDDAEQRTLY QNVGTYVSVG DATA SEQUENCE TSTLNKRSIP EIATRPKVNG QGGRMEFSWT LLETWDVINF ESTGNLIAPE DATA SEQUENCE YGFKISKRGS SGIMKTEKTL ENcETKcQTP LGAINTTLPF HNIHPLTIGE DATA SEQUENCE cPKYVKSDRL VLATGLRNVP QXXXXGLFGA IAGFIEGGWQ GMVDGWYGYH DATA SEQUENCE HSNDQGSGYA ADKESTQKAF DGITNKVNSV IEKMNTQFEA VGKEFSNLER DATA SEQUENCE RLENLNKKME DGFLDVWTYN AELLVLMENE RTLDFHDSNV KNLYDKVRMQ DATA SEQUENCE LRDNVKELGN GcFEFYHKcD DEcMNSVKNG TYDYPKYEEE SKAA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.458 176.300 0.263 0.000 2.045 5 D CA 0.000 54.068 54.000 0.113 0.000 0.868 5 D CB 0.000 40.808 40.800 0.013 0.000 0.688 6 Q N 0.485 120.443 119.800 0.264 0.000 2.456 6 Q HA 0.810 5.171 4.340 0.035 0.000 0.284 6 Q C -1.357 174.818 176.000 0.290 0.000 1.061 6 Q CA -1.071 54.865 55.803 0.222 0.000 0.799 6 Q CB 2.945 31.743 28.738 0.101 0.000 1.445 6 Q HN 0.470 nan 8.270 nan 0.000 0.411 7 I N 0.873 121.569 120.570 0.210 0.000 2.582 7 I HA 0.605 4.796 4.170 0.035 0.000 0.292 7 I C -1.514 174.824 176.117 0.370 0.000 1.066 7 I CA -0.713 60.769 61.300 0.303 0.000 1.053 7 I CB 1.619 39.789 38.000 0.282 0.000 1.241 7 I HN 0.905 nan 8.210 nan 0.000 0.421 8 c N 7.105 125.978 118.600 0.455 0.000 2.561 8 c HA 0.613 5.204 4.570 0.035 0.000 0.319 8 c C -0.381 174.100 174.090 0.653 0.000 1.198 8 c CA -0.738 55.909 56.329 0.531 0.000 1.665 8 c CB 1.392 44.198 42.510 0.494 0.000 2.258 8 c HN 0.420 nan 8.230 nan 0.000 0.493 9 I N 2.556 123.459 120.570 0.556 0.000 2.385 9 I HA 0.716 4.906 4.170 0.035 0.000 0.294 9 I C 0.676 176.832 176.117 0.064 0.000 0.988 9 I CA 0.355 61.871 61.300 0.360 0.000 1.265 9 I CB 0.594 38.838 38.000 0.408 0.000 1.388 9 I HN 0.924 nan 8.210 nan 0.000 0.480 10 G N 5.173 113.780 108.800 -0.322 0.000 2.687 10 G HA2 0.701 4.682 3.960 0.035 0.000 0.291 10 G HA3 0.701 4.682 3.960 0.035 0.000 0.291 10 G C -1.966 172.581 174.900 -0.588 0.000 1.420 10 G CA -0.507 43.870 45.100 -1.205 0.000 0.796 10 G HN 0.508 nan 8.290 nan 0.000 0.485 11 Y N -1.902 118.006 120.300 -0.653 0.000 2.576 11 Y HA 0.756 5.327 4.550 0.035 0.000 0.346 11 Y C -0.188 175.647 175.900 -0.109 0.000 1.018 11 Y CA -1.604 56.388 58.100 -0.179 0.000 1.050 11 Y CB 1.069 39.471 38.460 -0.097 0.000 1.280 11 Y HN 0.800 nan 8.280 nan 0.000 0.474 12 H N 1.468 120.619 119.070 0.134 0.000 2.848 12 H HA 0.637 5.214 4.556 0.035 0.000 0.341 12 H C -0.937 174.442 175.328 0.085 0.000 1.060 12 H CA 0.335 56.453 56.048 0.117 0.000 1.444 12 H CB 0.659 30.553 29.762 0.220 0.000 1.446 12 H HN 1.016 nan 8.280 nan 0.000 0.583 13 A N 4.676 127.169 122.820 -0.545 0.000 2.423 13 A HA 0.581 4.922 4.320 0.035 0.000 0.304 13 A C -0.787 176.404 177.584 -0.654 0.000 1.104 13 A CA -0.410 51.325 52.037 -0.503 0.000 0.757 13 A CB 1.397 20.263 19.000 -0.223 0.000 1.313 13 A HN 1.019 nan 8.150 nan 0.000 0.423 14 N N -0.426 118.040 118.700 -0.390 0.000 3.522 14 N HA 0.240 5.000 4.740 0.035 0.000 0.328 14 N C -0.763 174.678 175.510 -0.116 0.000 1.623 14 N CA -0.696 52.230 53.050 -0.208 0.000 0.812 14 N CB 0.171 38.587 38.487 -0.118 0.000 2.008 14 N HN 0.285 nan 8.380 nan 0.000 0.601 15 N N -0.609 118.052 118.700 -0.064 0.000 2.270 15 N HA 0.039 4.800 4.740 0.035 0.000 0.198 15 N C -0.218 175.265 175.510 -0.046 0.000 1.117 15 N CA 0.042 53.065 53.050 -0.044 0.000 0.845 15 N CB -0.057 38.418 38.487 -0.020 0.000 0.980 15 N HN 0.562 nan 8.380 nan 0.000 0.486 16 S N 0.485 116.144 115.700 -0.069 0.000 2.558 16 S HA 0.010 4.501 4.470 0.035 0.000 0.291 16 S C 1.406 175.975 174.600 -0.052 0.000 1.306 16 S CA 0.318 58.478 58.200 -0.066 0.000 1.056 16 S CB 0.464 63.594 63.200 -0.116 0.000 0.836 16 S HN 0.481 nan 8.310 nan 0.000 0.504 17 T N 1.147 115.681 114.554 -0.033 0.000 3.040 17 T HA 0.325 4.695 4.350 0.035 0.000 0.266 17 T C 0.158 174.845 174.700 -0.022 0.000 1.005 17 T CA -0.402 61.682 62.100 -0.027 0.000 0.906 17 T CB -0.129 68.728 68.868 -0.017 0.000 1.082 17 T HN 0.666 nan 8.240 nan 0.000 0.531 18 E N 1.673 121.860 120.200 -0.021 0.000 2.414 18 E HA 0.321 4.692 4.350 0.035 0.000 0.263 18 E C -0.670 175.920 176.600 -0.015 0.000 1.000 18 E CA -0.010 56.384 56.400 -0.010 0.000 0.914 18 E CB 0.578 30.280 29.700 0.003 0.000 0.948 18 E HN 0.106 nan 8.360 nan 0.000 0.444 19 K N 1.467 121.862 120.400 -0.009 0.000 2.207 19 K HA 0.403 4.744 4.320 0.035 0.000 0.255 19 K C -0.990 175.605 176.600 -0.007 0.000 0.941 19 K CA -0.654 55.626 56.287 -0.013 0.000 0.825 19 K CB 1.752 34.244 32.500 -0.013 0.000 1.119 19 K HN 0.345 nan 8.250 nan 0.000 0.430 20 V N -1.621 118.286 119.914 -0.011 0.000 3.102 20 V HA 0.684 4.825 4.120 0.035 0.000 0.312 20 V C -1.101 174.985 176.094 -0.015 0.000 1.135 20 V CA -0.928 61.367 62.300 -0.008 0.000 1.022 20 V CB 2.295 34.118 31.823 -0.000 0.000 1.056 20 V HN 0.579 nan 8.190 nan 0.000 0.436 21 D N 1.608 121.998 120.400 -0.017 0.000 2.198 21 D HA 0.726 5.387 4.640 0.035 0.000 0.247 21 D C 0.070 176.356 176.300 -0.023 0.000 1.010 21 D CA 0.098 54.084 54.000 -0.022 0.000 0.880 21 D CB 2.108 42.891 40.800 -0.028 0.000 1.209 21 D HN 1.103 nan 8.370 nan 0.000 0.451 22 T N -2.190 112.349 114.554 -0.025 0.000 2.888 22 T HA 0.344 4.715 4.350 0.035 0.000 0.288 22 T C 1.058 175.739 174.700 -0.031 0.000 1.063 22 T CA -0.692 61.393 62.100 -0.025 0.000 1.010 22 T CB 1.159 70.015 68.868 -0.019 0.000 1.214 22 T HN 0.121 nan 8.240 nan 0.000 0.533 23 I N 0.263 120.813 120.570 -0.032 0.000 2.286 23 I HA 0.038 4.229 4.170 0.035 0.000 0.248 23 I C 1.839 177.938 176.117 -0.030 0.000 1.115 23 I CA 1.457 62.735 61.300 -0.036 0.000 1.392 23 I CB -0.354 37.624 38.000 -0.036 0.000 1.065 23 I HN 0.674 nan 8.210 nan 0.000 0.418 24 L N -1.007 120.199 121.223 -0.027 0.000 2.477 24 L HA 0.213 4.574 4.340 0.035 0.000 0.220 24 L C 0.392 177.246 176.870 -0.026 0.000 1.106 24 L CA 0.160 54.984 54.840 -0.026 0.000 0.851 24 L CB -0.141 41.901 42.059 -0.027 0.000 0.994 24 L HN 0.099 nan 8.230 nan 0.000 0.462 25 E N -0.107 120.077 120.200 -0.026 0.000 2.314 25 E HA 0.429 4.800 4.350 0.035 0.000 0.272 25 E C -0.909 175.676 176.600 -0.025 0.000 0.884 25 E CA -0.878 55.507 56.400 -0.026 0.000 0.753 25 E CB 2.320 32.003 29.700 -0.028 0.000 1.213 25 E HN -0.087 nan 8.360 nan 0.000 0.432 26 R N 1.789 122.275 120.500 -0.024 0.000 2.540 26 R HA 0.348 4.709 4.340 0.035 0.000 0.287 26 R C -0.350 175.937 176.300 -0.022 0.000 0.980 26 R CA -0.926 55.161 56.100 -0.023 0.000 0.966 26 R CB 0.301 30.588 30.300 -0.021 0.000 1.106 26 R HN 0.549 nan 8.270 nan 0.000 0.480 27 N N -0.146 118.541 118.700 -0.021 0.000 2.667 27 N HA -0.159 4.602 4.740 0.035 0.000 0.263 27 N C -1.099 174.396 175.510 -0.024 0.000 1.038 27 N CA 0.494 53.532 53.050 -0.021 0.000 0.749 27 N CB -0.893 37.583 38.487 -0.019 0.000 0.892 27 N HN 0.250 nan 8.380 nan 0.000 0.546 28 V N 0.745 120.643 119.914 -0.026 0.000 2.439 28 V HA 0.283 4.424 4.120 0.035 0.000 0.282 28 V C 0.906 176.980 176.094 -0.034 0.000 1.039 28 V CA -0.455 61.826 62.300 -0.032 0.000 0.913 28 V CB 1.886 33.689 31.823 -0.034 0.000 0.983 28 V HN 0.296 nan 8.190 nan 0.000 0.460 29 T N 5.279 119.809 114.554 -0.040 0.000 2.794 29 T HA 0.473 4.844 4.350 0.035 0.000 0.296 29 T C -0.097 174.566 174.700 -0.062 0.000 0.949 29 T CA -0.222 61.850 62.100 -0.046 0.000 1.101 29 T CB 1.025 69.865 68.868 -0.047 0.000 0.905 29 T HN 0.695 nan 8.240 nan 0.000 0.516 30 V N 0.924 120.801 119.914 -0.062 0.000 2.864 30 V HA 0.610 4.751 4.120 0.035 0.000 0.314 30 V C 1.344 177.367 176.094 -0.119 0.000 1.073 30 V CA -0.597 61.653 62.300 -0.085 0.000 0.956 30 V CB 1.247 33.039 31.823 -0.051 0.000 1.023 30 V HN 0.873 nan 8.190 nan 0.000 0.435 31 T N -0.087 114.361 114.554 -0.177 0.000 2.788 31 T HA -0.010 4.361 4.350 0.035 0.000 0.268 31 T C 0.580 174.944 174.700 -0.560 0.000 1.044 31 T CA 1.699 63.598 62.100 -0.334 0.000 1.139 31 T CB -0.625 68.087 68.868 -0.260 0.000 0.867 31 T HN 0.922 nan 8.240 nan 0.000 0.454 32 H N -0.129 118.993 119.070 0.086 0.000 2.961 32 H HA 0.787 5.363 4.556 0.035 0.000 0.371 32 H C -0.624 174.755 175.328 0.084 0.000 1.190 32 H CA -0.533 55.587 56.048 0.120 0.000 1.138 32 H CB 2.106 32.000 29.762 0.221 0.000 1.816 32 H HN 0.491 nan 8.280 nan 0.000 0.551 33 A N 1.289 124.234 122.820 0.209 0.000 2.612 33 A HA 0.682 5.023 4.320 0.035 0.000 0.293 33 A C -1.567 176.086 177.584 0.115 0.000 1.075 33 A CA -0.807 51.307 52.037 0.129 0.000 0.680 33 A CB 2.001 21.047 19.000 0.077 0.000 1.279 33 A HN 0.598 nan 8.150 nan 0.000 0.411 34 K N 1.109 121.564 120.400 0.090 0.000 2.535 34 K HA 0.387 4.727 4.320 0.035 0.000 0.250 34 K C -1.853 174.785 176.600 0.063 0.000 0.948 34 K CA -0.524 55.809 56.287 0.076 0.000 0.796 34 K CB 1.735 34.281 32.500 0.077 0.000 1.216 34 K HN 0.710 nan 8.250 nan 0.000 0.432 35 D N 4.558 124.991 120.400 0.056 0.000 2.277 35 D HA 0.157 4.818 4.640 0.035 0.000 0.249 35 D C 0.718 177.056 176.300 0.063 0.000 1.134 35 D CA -0.314 53.719 54.000 0.055 0.000 0.863 35 D CB 0.942 41.770 40.800 0.047 0.000 1.143 35 D HN 0.630 nan 8.370 nan 0.000 0.458 36 I N 1.317 121.937 120.570 0.083 0.000 3.891 36 I HA 0.279 4.470 4.170 0.035 0.000 0.331 36 I C -0.440 175.770 176.117 0.155 0.000 1.406 36 I CA -0.467 60.897 61.300 0.107 0.000 1.139 36 I CB 0.253 38.333 38.000 0.134 0.000 1.056 36 I HN 0.021 nan 8.210 nan 0.000 0.399 37 L N 1.950 123.246 121.223 0.122 0.000 2.280 37 L HA 0.519 4.880 4.340 0.035 0.000 0.287 37 L C -0.081 176.854 176.870 0.107 0.000 1.023 37 L CA -0.377 54.542 54.840 0.132 0.000 0.819 37 L CB 1.148 43.255 42.059 0.080 0.000 1.212 37 L HN 0.112 nan 8.230 nan 0.000 0.420 38 E N 3.868 124.146 120.200 0.130 0.000 2.265 38 E HA 0.131 4.502 4.350 0.035 0.000 0.272 38 E C -0.063 176.624 176.600 0.146 0.000 1.067 38 E CA 0.681 57.150 56.400 0.116 0.000 0.900 38 E CB 0.612 30.375 29.700 0.105 0.000 1.017 38 E HN 0.616 nan 8.360 nan 0.000 0.431 39 K N 2.178 122.641 120.400 0.105 0.000 2.380 39 K HA 0.104 4.445 4.320 0.035 0.000 0.198 39 K C 0.193 176.855 176.600 0.103 0.000 1.070 39 K CA 0.356 56.710 56.287 0.111 0.000 1.040 39 K CB 0.705 33.248 32.500 0.071 0.000 0.903 39 K HN 0.615 nan 8.250 nan 0.000 0.549 40 T N -0.170 114.422 114.554 0.064 0.000 2.918 40 T HA 0.447 4.818 4.350 0.035 0.000 0.286 40 T C -0.506 174.216 174.700 0.036 0.000 1.026 40 T CA -0.753 61.339 62.100 -0.014 0.000 1.031 40 T CB 1.314 70.149 68.868 -0.054 0.000 1.046 40 T HN 0.276 nan 8.240 nan 0.000 0.479 41 H N 0.041 119.118 119.070 0.012 0.000 2.985 41 H HA 0.572 5.149 4.556 0.036 0.000 0.360 41 H C 0.420 175.744 175.328 -0.008 0.000 1.221 41 H CA -1.003 55.041 56.048 -0.007 0.000 1.121 41 H CB 0.672 30.429 29.762 -0.008 0.000 1.854 41 H HN 0.482 nan 8.280 nan 0.000 0.551 42 N N 0.164 118.935 118.700 0.117 0.000 2.461 42 N HA 0.074 4.835 4.740 0.035 0.000 0.188 42 N C 1.190 176.763 175.510 0.105 0.000 1.134 42 N CA 0.425 53.506 53.050 0.052 0.000 0.878 42 N CB -0.156 38.353 38.487 0.037 0.000 0.972 42 N HN 1.205 nan 8.380 nan 0.000 0.456 43 G N -0.435 108.567 108.800 0.337 0.000 2.179 43 G HA2 -0.329 3.652 3.960 0.035 0.000 0.257 43 G HA3 -0.329 3.652 3.960 0.035 0.000 0.257 43 G C -0.310 174.657 174.900 0.111 0.000 1.010 43 G CA 0.751 46.017 45.100 0.278 0.000 0.736 43 G HN 0.569 nan 8.290 nan 0.000 0.513 44 K N -1.291 119.154 120.400 0.076 0.000 2.400 44 K HA 0.715 5.056 4.320 0.035 0.000 0.246 44 K C -0.815 175.789 176.600 0.006 0.000 0.995 44 K CA -1.281 55.022 56.287 0.027 0.000 0.840 44 K CB 1.858 34.371 32.500 0.022 0.000 1.293 44 K HN 0.010 nan 8.250 nan 0.000 0.445 45 L N 2.117 123.341 121.223 0.002 0.000 2.265 45 L HA 0.329 4.690 4.340 0.035 0.000 0.288 45 L C -1.052 175.840 176.870 0.037 0.000 1.058 45 L CA -0.132 54.719 54.840 0.019 0.000 0.809 45 L CB 0.175 42.235 42.059 0.001 0.000 1.179 45 L HN 0.692 nan 8.230 nan 0.000 0.429 46 c N 3.459 122.103 118.600 0.073 0.000 2.771 46 c HA 0.586 5.177 4.570 0.035 0.000 0.333 46 c C 0.345 174.514 174.090 0.131 0.000 1.267 46 c CA -1.249 55.121 56.329 0.069 0.000 1.721 46 c CB 1.995 44.527 42.510 0.037 0.000 2.222 46 c HN 0.695 nan 8.230 nan 0.000 0.485 47 R N 0.719 121.274 120.500 0.091 0.000 2.537 47 R HA 0.345 4.706 4.340 0.035 0.000 0.280 47 R C -0.824 175.553 176.300 0.127 0.000 1.058 47 R CA -0.335 55.833 56.100 0.113 0.000 1.057 47 R CB 0.217 30.555 30.300 0.063 0.000 0.973 47 R HN 0.440 nan 8.270 nan 0.000 0.438 48 L N 2.496 123.832 121.223 0.187 0.000 2.262 48 L HA 0.123 4.484 4.340 0.035 0.000 0.288 48 L C -0.240 176.693 176.870 0.105 0.000 1.035 48 L CA 0.571 55.490 54.840 0.133 0.000 0.820 48 L CB 1.324 43.480 42.059 0.162 0.000 1.204 48 L HN 0.727 nan 8.230 nan 0.000 0.424 49 S N 4.079 119.820 115.700 0.067 0.000 3.631 49 S HA -0.153 4.338 4.470 0.035 0.000 0.366 49 S C 1.234 175.858 174.600 0.040 0.000 0.993 49 S CA 1.178 59.405 58.200 0.046 0.000 1.167 49 S CB -1.681 61.545 63.200 0.043 0.000 0.909 49 S HN 1.642 nan 8.310 nan 0.000 0.478 50 G N -0.774 108.052 108.800 0.043 0.000 2.284 50 G HA2 -0.279 3.702 3.960 0.035 0.000 0.247 50 G HA3 -0.279 3.702 3.960 0.035 0.000 0.247 50 G C -0.016 174.911 174.900 0.045 0.000 1.012 50 G CA 0.197 45.318 45.100 0.036 0.000 0.618 50 G HN 0.652 nan 8.290 nan 0.000 0.521 51 I N 2.669 123.276 120.570 0.062 0.000 2.359 51 I HA 0.438 4.629 4.170 0.035 0.000 0.294 51 I C -2.098 174.075 176.117 0.093 0.000 0.987 51 I CA -3.366 57.976 61.300 0.069 0.000 1.225 51 I CB 1.001 39.039 38.000 0.063 0.000 1.366 51 I HN -0.105 nan 8.210 nan 0.000 0.466 52 P HA 0.328 nan 4.420 nan 0.000 0.276 52 P C -2.628 174.633 177.300 -0.066 0.000 1.244 52 P CA -1.505 61.599 63.100 0.007 0.000 0.801 52 P CB -0.035 31.657 31.700 -0.014 0.000 1.006 53 P HA 0.189 nan 4.420 nan 0.000 0.278 53 P C -0.820 176.172 177.300 -0.512 0.000 1.258 53 P CA -0.421 62.266 63.100 -0.689 0.000 0.811 53 P CB 0.539 31.351 31.700 -1.481 0.000 1.063 54 L N 1.401 122.192 121.223 -0.720 0.000 2.290 54 L HA 0.248 4.609 4.340 0.035 0.000 0.284 54 L C -0.031 176.386 176.870 -0.754 0.000 1.078 54 L CA 0.237 54.531 54.840 -0.912 0.000 0.815 54 L CB -0.123 40.891 42.059 -1.742 0.000 1.162 54 L HN 0.261 nan 8.230 nan 0.000 0.435 55 E N 6.057 125.900 120.200 -0.596 0.000 2.081 55 E HA 0.225 4.596 4.350 0.035 0.000 0.276 55 E C 0.253 176.557 176.600 -0.493 0.000 0.950 55 E CA -0.150 55.972 56.400 -0.464 0.000 0.776 55 E CB 1.303 30.809 29.700 -0.323 0.000 1.094 55 E HN 0.716 nan 8.360 nan 0.000 0.402 56 L N 2.220 123.160 121.223 -0.471 0.000 2.556 56 L HA 0.203 4.564 4.340 0.035 0.000 0.226 56 L C 1.429 178.130 176.870 -0.281 0.000 1.089 56 L CA 0.353 54.920 54.840 -0.454 0.000 0.864 56 L CB -0.256 41.507 42.059 -0.494 0.000 1.067 56 L HN 0.890 nan 8.230 nan 0.000 0.477 57 G N 2.439 111.100 108.800 -0.231 0.000 2.620 57 G HA2 -0.447 3.534 3.960 0.035 0.000 0.315 57 G HA3 -0.447 3.534 3.960 0.035 0.000 0.315 57 G C 0.304 175.130 174.900 -0.125 0.000 1.179 57 G CA 0.729 45.734 45.100 -0.158 0.000 0.971 57 G HN 0.541 nan 8.290 nan 0.000 0.544 58 D N 0.229 120.572 120.400 -0.096 0.000 2.342 58 D HA 0.391 5.052 4.640 0.035 0.000 0.221 58 D C 0.620 176.885 176.300 -0.058 0.000 1.101 58 D CA 0.124 54.084 54.000 -0.067 0.000 0.837 58 D CB -0.173 40.599 40.800 -0.045 0.000 0.938 58 D HN 0.532 nan 8.370 nan 0.000 0.508 59 c N 1.186 119.736 118.600 -0.083 0.000 2.358 59 c HA 0.714 5.305 4.570 0.035 0.000 0.342 59 c C 0.712 174.758 174.090 -0.074 0.000 1.234 59 c CA -0.825 55.469 56.329 -0.059 0.000 1.969 59 c CB 0.864 43.342 42.510 -0.054 0.000 2.346 59 c HN 0.484 nan 8.230 nan 0.000 0.525 60 S N 2.320 118.006 115.700 -0.023 0.000 2.632 60 S HA 0.417 4.908 4.470 0.035 0.000 0.271 60 S C 0.958 175.559 174.600 0.002 0.000 1.260 60 S CA -0.519 57.674 58.200 -0.012 0.000 1.010 60 S CB 0.378 63.603 63.200 0.041 0.000 0.965 60 S HN 0.613 nan 8.310 nan 0.000 0.534 61 I N 1.320 121.885 120.570 -0.010 0.000 2.248 61 I HA -0.231 3.960 4.170 0.035 0.000 0.248 61 I C 2.779 178.911 176.117 0.025 0.000 1.107 61 I CA 1.738 63.042 61.300 0.008 0.000 1.373 61 I CB -0.756 37.185 38.000 -0.099 0.000 1.055 61 I HN 0.888 nan 8.210 nan 0.000 0.418 62 A N 0.695 123.504 122.820 -0.019 0.000 1.873 62 A HA -0.104 4.237 4.320 0.035 0.000 0.215 62 A C 2.469 179.981 177.584 -0.119 0.000 1.186 62 A CA 1.726 53.631 52.037 -0.220 0.000 0.616 62 A CB -1.484 17.228 19.000 -0.479 0.000 0.823 62 A HN 0.441 nan 8.150 nan 0.000 0.442 63 G N -1.335 107.448 108.800 -0.029 0.000 2.513 63 G HA2 -0.343 3.638 3.960 0.035 0.000 0.219 63 G HA3 -0.343 3.638 3.960 0.035 0.000 0.219 63 G C 1.404 176.348 174.900 0.074 0.000 1.160 63 G CA 1.328 46.452 45.100 0.040 0.000 0.767 63 G HN 0.687 nan 8.290 nan 0.000 0.571 64 W N 1.171 122.395 121.300 -0.125 0.000 2.378 64 W HA 0.077 4.757 4.660 0.032 0.000 0.313 64 W C 2.401 178.846 176.519 -0.123 0.000 1.197 64 W CA 1.217 58.483 57.345 -0.133 0.000 1.304 64 W CB -0.533 28.808 29.460 -0.197 0.000 1.148 64 W HN 0.134 nan 8.180 nan 0.000 0.494 65 L N 0.211 121.258 121.223 -0.293 0.000 2.141 65 L HA -0.192 4.169 4.340 0.035 0.000 0.209 65 L C 2.315 179.053 176.870 -0.220 0.000 1.094 65 L CA 1.060 55.611 54.840 -0.482 0.000 0.763 65 L CB -0.796 41.005 42.059 -0.429 0.000 0.908 65 L HN 0.024 nan 8.230 nan 0.000 0.437 66 L N -0.630 120.438 121.223 -0.258 0.000 2.418 66 L HA 0.148 4.509 4.340 0.035 0.000 0.218 66 L C 1.286 178.080 176.870 -0.128 0.000 1.125 66 L CA 0.538 55.166 54.840 -0.354 0.000 0.835 66 L CB -0.433 41.046 42.059 -0.968 0.000 0.953 66 L HN 0.421 nan 8.230 nan 0.000 0.454 67 G N 1.147 109.908 108.800 -0.066 0.000 2.248 67 G HA2 -0.280 3.701 3.960 0.035 0.000 0.252 67 G HA3 -0.280 3.701 3.960 0.035 0.000 0.252 67 G C 0.051 175.020 174.900 0.115 0.000 1.085 67 G CA -0.044 45.062 45.100 0.010 0.000 0.845 67 G HN 0.369 nan 8.290 nan 0.000 0.494 68 N N 0.494 119.305 118.700 0.185 0.000 2.294 68 N HA 0.065 4.826 4.740 0.035 0.000 0.263 68 N C -0.194 175.359 175.510 0.071 0.000 1.281 68 N CA -0.637 52.510 53.050 0.162 0.000 0.846 68 N CB 0.886 39.474 38.487 0.168 0.000 1.061 68 N HN 0.131 nan 8.380 nan 0.000 0.478 69 P HA -0.159 nan 4.420 nan 0.000 0.216 69 P C 0.538 177.858 177.300 0.033 0.000 1.154 69 P CA 1.432 64.549 63.100 0.028 0.000 0.865 69 P CB 0.239 31.946 31.700 0.012 0.000 0.789 70 E N -1.986 118.233 120.200 0.032 0.000 2.482 70 E HA -0.031 4.340 4.350 0.035 0.000 0.196 70 E C 1.399 178.022 176.600 0.038 0.000 1.047 70 E CA 0.576 56.993 56.400 0.028 0.000 0.869 70 E CB -0.516 29.197 29.700 0.021 0.000 0.836 70 E HN 0.317 nan 8.360 nan 0.000 0.520 71 c N 1.048 119.686 118.600 0.062 0.000 3.097 71 c HA -0.002 4.588 4.570 0.035 0.000 0.335 71 c C 2.148 176.321 174.090 0.139 0.000 1.283 71 c CA 0.042 56.429 56.329 0.097 0.000 1.778 71 c CB -0.041 42.545 42.510 0.128 0.000 2.365 71 c HN 0.506 nan 8.230 nan 0.000 0.627 72 D N 1.292 121.748 120.400 0.093 0.000 2.092 72 D HA -0.194 4.467 4.640 0.035 0.000 0.193 72 D C 1.683 178.037 176.300 0.091 0.000 0.994 72 D CA 1.385 55.429 54.000 0.074 0.000 0.828 72 D CB -0.523 40.299 40.800 0.037 0.000 0.963 72 D HN 0.230 nan 8.370 nan 0.000 0.450 73 R N -0.011 120.531 120.500 0.071 0.000 2.340 73 R HA 0.095 4.456 4.340 0.035 0.000 0.215 73 R C 1.657 177.998 176.300 0.070 0.000 1.017 73 R CA -0.267 55.870 56.100 0.061 0.000 1.111 73 R CB -0.737 29.586 30.300 0.038 0.000 1.049 73 R HN 0.244 nan 8.270 nan 0.000 0.490 74 L N 1.126 122.416 121.223 0.110 0.000 2.171 74 L HA -0.231 4.130 4.340 0.035 0.000 0.216 74 L C 1.030 177.909 176.870 0.015 0.000 1.084 74 L CA 1.876 56.750 54.840 0.058 0.000 0.771 74 L CB -0.828 41.295 42.059 0.106 0.000 0.890 74 L HN 0.379 nan 8.230 nan 0.000 0.437 75 L N -0.947 120.325 121.223 0.082 0.000 3.291 75 L HA -0.137 4.224 4.340 0.035 0.000 0.659 75 L C 0.709 177.589 176.870 0.017 0.000 1.042 75 L CA 0.484 55.356 54.840 0.054 0.000 1.256 75 L CB -2.904 39.164 42.059 0.015 0.000 1.596 75 L HN 0.657 nan 8.230 nan 0.000 0.819 76 S N 1.433 117.190 115.700 0.095 0.000 2.730 76 S HA 0.999 5.490 4.470 0.035 0.000 0.284 76 S C 0.570 175.222 174.600 0.086 0.000 1.153 76 S CA -0.126 58.097 58.200 0.039 0.000 0.995 76 S CB 2.098 65.443 63.200 0.241 0.000 1.058 76 S HN 2.398 nan 8.310 nan 0.000 0.552 77 V N -2.415 117.555 119.914 0.093 0.000 2.973 77 V HA 0.567 4.708 4.120 0.035 0.000 0.314 77 V C -2.221 174.056 176.094 0.306 0.000 1.066 77 V CA -2.016 60.385 62.300 0.169 0.000 1.021 77 V CB 0.488 32.391 31.823 0.134 0.000 1.076 77 V HN 0.777 nan 8.190 nan 0.000 0.462 78 P HA 0.234 nan 4.420 nan 0.000 0.240 78 P C 0.030 177.406 177.300 0.127 0.000 1.190 78 P CA 0.636 63.864 63.100 0.215 0.000 0.781 78 P CB 0.352 32.192 31.700 0.233 0.000 0.931 79 E N -0.325 119.958 120.200 0.139 0.000 2.321 79 E HA 0.418 4.789 4.350 0.035 0.000 0.281 79 E C -1.817 174.842 176.600 0.097 0.000 0.910 79 E CA -0.903 55.485 56.400 -0.020 0.000 0.770 79 E CB 1.476 31.188 29.700 0.019 0.000 1.225 79 E HN -0.042 nan 8.360 nan 0.000 0.417 80 W N 2.178 123.436 121.300 -0.071 0.000 3.062 80 W HA 0.529 5.209 4.660 0.032 0.000 0.336 80 W C -0.043 176.433 176.519 -0.072 0.000 1.224 80 W CA -0.431 56.846 57.345 -0.114 0.000 1.159 80 W CB 0.442 29.771 29.460 -0.218 0.000 1.454 80 W HN 0.288 nan 8.180 nan 0.000 0.569 81 S N -0.499 115.352 115.700 0.252 0.000 2.520 81 S HA 0.367 4.858 4.470 0.035 0.000 0.219 81 S C -0.210 174.644 174.600 0.423 0.000 1.028 81 S CA 0.570 58.916 58.200 0.244 0.000 0.921 81 S CB -0.390 62.973 63.200 0.272 0.000 0.844 81 S HN 0.957 nan 8.310 nan 0.000 0.495 82 Y N -1.157 119.264 120.300 0.201 0.000 2.788 82 Y HA 0.756 5.326 4.550 0.034 0.000 0.335 82 Y C -1.703 174.180 175.900 -0.029 0.000 1.287 82 Y CA -1.829 56.334 58.100 0.106 0.000 1.068 82 Y CB 0.657 39.137 38.460 0.034 0.000 1.340 82 Y HN -0.023 nan 8.280 nan 0.000 0.449 83 I N 2.142 122.629 120.570 -0.138 0.000 2.569 83 I HA 0.610 4.800 4.170 0.035 0.000 0.296 83 I C -1.168 174.771 176.117 -0.297 0.000 1.028 83 I CA -1.401 59.654 61.300 -0.408 0.000 1.082 83 I CB 2.177 39.944 38.000 -0.389 0.000 1.264 83 I HN 0.448 nan 8.210 nan 0.000 0.429 84 V N 4.962 124.642 119.914 -0.390 0.000 2.487 84 V HA 0.450 4.591 4.120 0.035 0.000 0.298 84 V C -0.340 175.598 176.094 -0.260 0.000 1.028 84 V CA -0.504 61.641 62.300 -0.258 0.000 0.860 84 V CB 1.870 33.541 31.823 -0.253 0.000 0.991 84 V HN 0.740 nan 8.190 nan 0.000 0.427 85 E N 2.421 122.509 120.200 -0.187 0.000 2.392 85 E HA 0.510 4.881 4.350 0.035 0.000 0.269 85 E C -0.987 175.541 176.600 -0.120 0.000 0.924 85 E CA -1.063 55.236 56.400 -0.168 0.000 0.784 85 E CB 2.664 32.272 29.700 -0.154 0.000 1.292 85 E HN 0.502 nan 8.360 nan 0.000 0.447 86 K N 1.114 121.453 120.400 -0.103 0.000 2.219 86 K HA 0.004 4.345 4.320 0.035 0.000 0.258 86 K C 0.805 177.370 176.600 -0.058 0.000 1.008 86 K CA 0.023 56.266 56.287 -0.073 0.000 0.928 86 K CB 0.747 33.210 32.500 -0.062 0.000 0.983 86 K HN 0.468 nan 8.250 nan 0.000 0.484 87 E N 1.789 121.963 120.200 -0.043 0.000 2.048 87 E HA -0.231 4.140 4.350 0.035 0.000 0.202 87 E C -0.387 176.200 176.600 -0.022 0.000 1.021 87 E CA 1.858 58.241 56.400 -0.028 0.000 0.825 87 E CB 0.035 29.726 29.700 -0.016 0.000 0.756 87 E HN 0.505 nan 8.360 nan 0.000 0.454 88 N N 1.106 119.795 118.700 -0.018 0.000 2.696 88 N HA 0.253 5.013 4.740 0.035 0.000 0.246 88 N C -2.677 172.824 175.510 -0.014 0.000 1.057 88 N CA -1.242 51.802 53.050 -0.009 0.000 0.867 88 N CB 1.626 40.113 38.487 -0.000 0.000 1.141 88 N HN 0.095 nan 8.380 nan 0.000 0.517 89 P HA 0.002 nan 4.420 nan 0.000 0.267 89 P C 0.658 177.954 177.300 -0.007 0.000 1.205 89 P CA -0.180 62.906 63.100 -0.023 0.000 0.765 89 P CB 1.576 33.257 31.700 -0.031 0.000 0.828 90 V N 2.503 122.413 119.914 -0.008 0.000 2.951 90 V HA -0.070 4.071 4.120 0.035 0.000 0.255 90 V C 0.714 176.815 176.094 0.013 0.000 1.088 90 V CA 1.201 63.502 62.300 0.003 0.000 1.109 90 V CB -1.110 30.712 31.823 -0.001 0.000 0.724 90 V HN 0.575 nan 8.190 nan 0.000 0.471 91 N N -0.099 118.609 118.700 0.012 0.000 2.417 91 N HA 0.602 5.363 4.740 0.035 0.000 0.274 91 N C 0.309 175.844 175.510 0.042 0.000 0.987 91 N CA 0.358 53.426 53.050 0.029 0.000 0.912 91 N CB 2.016 40.519 38.487 0.026 0.000 1.177 91 N HN 0.177 nan 8.380 nan 0.000 0.490 92 G N 1.070 109.909 108.800 0.066 0.000 3.517 92 G HA2 0.210 4.191 3.960 0.035 0.000 0.173 92 G HA3 0.210 4.191 3.960 0.035 0.000 0.173 92 G C -0.922 174.064 174.900 0.144 0.000 1.340 92 G CA -0.497 44.645 45.100 0.071 0.000 1.228 92 G HN 0.343 nan 8.290 nan 0.000 0.745 93 L N 3.049 124.366 121.223 0.156 0.000 2.356 93 L HA 0.178 4.539 4.340 0.035 0.000 0.282 93 L C 1.752 178.779 176.870 0.263 0.000 1.132 93 L CA -0.840 54.182 54.840 0.305 0.000 0.923 93 L CB 0.431 42.649 42.059 0.264 0.000 1.278 93 L HN 0.676 nan 8.230 nan 0.000 0.436 94 C N 0.904 120.339 119.300 0.225 0.000 2.429 94 C HA -0.175 4.305 4.460 0.035 0.000 0.277 94 C C 1.259 176.294 174.990 0.074 0.000 1.262 94 C CA -0.186 58.871 59.018 0.065 0.000 1.733 94 C CB -1.007 26.706 27.740 -0.046 0.000 2.010 94 C HN 0.591 nan 8.230 nan 0.000 0.483 95 Y N 4.576 124.865 120.300 -0.017 0.000 2.359 95 Y HA 0.439 5.009 4.550 0.033 0.000 0.334 95 Y C -2.165 173.848 175.900 0.189 0.000 1.058 95 Y CA -2.531 55.616 58.100 0.079 0.000 1.244 95 Y CB 0.451 38.948 38.460 0.061 0.000 1.187 95 Y HN 0.163 nan 8.280 nan 0.000 0.510 96 P HA 0.414 nan 4.420 nan 0.000 0.272 96 P C -0.144 177.274 177.300 0.197 0.000 1.230 96 P CA 0.240 63.371 63.100 0.052 0.000 0.788 96 P CB 1.304 32.965 31.700 -0.066 0.000 0.949 97 G N -0.348 108.560 108.800 0.179 0.000 2.404 97 G HA2 0.486 4.467 3.960 0.035 0.000 0.253 97 G HA3 0.486 4.467 3.960 0.035 0.000 0.253 97 G C -1.417 173.571 174.900 0.146 0.000 1.253 97 G CA 0.058 45.266 45.100 0.180 0.000 0.917 97 G HN 0.813 nan 8.290 nan 0.000 0.480 98 S N -1.515 114.266 115.700 0.136 0.000 2.596 98 S HA 0.795 5.286 4.470 0.035 0.000 0.270 98 S C -1.967 172.720 174.600 0.144 0.000 1.155 98 S CA -0.699 57.578 58.200 0.128 0.000 0.827 98 S CB 2.382 65.643 63.200 0.102 0.000 1.130 98 S HN 1.387 nan 8.310 nan 0.000 0.467 99 F N 1.994 121.948 119.950 0.006 0.000 2.499 99 F HA 0.505 5.049 4.527 0.029 0.000 0.333 99 F C -0.364 175.505 175.800 0.114 0.000 1.138 99 F CA -0.770 57.238 58.000 0.013 0.000 0.945 99 F CB 1.623 40.456 39.000 -0.278 0.000 1.181 99 F HN 0.630 nan 8.300 nan 0.000 0.435 100 N N 4.769 123.646 118.700 0.296 0.000 2.513 100 N HA 0.060 4.821 4.740 0.035 0.000 0.268 100 N C -0.357 175.427 175.510 0.458 0.000 1.180 100 N CA 0.497 53.705 53.050 0.264 0.000 0.948 100 N CB 0.524 39.056 38.487 0.074 0.000 1.083 100 N HN 0.602 nan 8.380 nan 0.000 0.455 101 D N 0.887 121.508 120.400 0.368 0.000 2.708 101 D HA -0.256 4.405 4.640 0.035 0.000 0.236 101 D C 0.737 177.409 176.300 0.619 0.000 1.146 101 D CA 0.540 54.804 54.000 0.439 0.000 0.662 101 D CB -0.998 40.017 40.800 0.358 0.000 1.059 101 D HN 0.604 nan 8.370 nan 0.000 0.428 102 Y N 0.879 121.363 120.300 0.306 0.000 2.163 102 Y HA -0.166 4.402 4.550 0.030 0.000 0.288 102 Y C 2.014 177.892 175.900 -0.037 0.000 1.136 102 Y CA 2.168 60.306 58.100 0.064 0.000 1.147 102 Y CB 0.011 38.471 38.460 0.000 0.000 0.987 102 Y HN -0.022 nan 8.280 nan 0.000 0.509 103 E N 0.344 120.503 120.200 -0.068 0.000 2.118 103 E HA -0.183 4.188 4.350 0.035 0.000 0.195 103 E C 2.090 178.629 176.600 -0.101 0.000 0.992 103 E CA 1.607 57.890 56.400 -0.196 0.000 0.804 103 E CB -0.253 29.388 29.700 -0.098 0.000 0.741 103 E HN 0.483 nan 8.360 nan 0.000 0.458 104 E N 0.091 120.333 120.200 0.071 0.000 2.077 104 E HA -0.157 4.214 4.350 0.035 0.000 0.193 104 E C 2.111 178.755 176.600 0.073 0.000 0.989 104 E CA 0.555 57.054 56.400 0.164 0.000 0.800 104 E CB -0.277 29.634 29.700 0.350 0.000 0.746 104 E HN 0.186 nan 8.360 nan 0.000 0.452 105 L N 1.901 123.051 121.223 -0.121 0.000 2.012 105 L HA -0.185 4.175 4.340 0.035 0.000 0.210 105 L C 1.968 178.587 176.870 -0.418 0.000 1.073 105 L CA 1.898 56.341 54.840 -0.662 0.000 0.748 105 L CB -0.316 41.152 42.059 -0.985 0.000 0.891 105 L HN -0.065 nan 8.230 nan 0.000 0.431 106 K N -1.584 118.578 120.400 -0.395 0.000 2.148 106 K HA -0.205 4.136 4.320 0.035 0.000 0.204 106 K C 2.176 178.665 176.600 -0.184 0.000 1.050 106 K CA 1.222 57.297 56.287 -0.353 0.000 0.942 106 K CB -0.427 31.774 32.500 -0.499 0.000 0.724 106 K HN 0.547 nan 8.250 nan 0.000 0.446 107 H N 1.014 119.966 119.070 -0.197 0.000 2.428 107 H HA -0.056 4.526 4.556 0.043 0.000 0.296 107 H C 2.083 177.374 175.328 -0.063 0.000 1.062 107 H CA 0.939 56.920 56.048 -0.111 0.000 1.350 107 H CB 0.202 29.916 29.762 -0.081 0.000 1.403 107 H HN 0.088 nan 8.280 nan 0.000 0.533 108 L N 1.957 123.158 121.223 -0.035 0.000 2.046 108 L HA -0.106 4.255 4.340 0.035 0.000 0.208 108 L C 2.144 178.968 176.870 -0.077 0.000 1.077 108 L CA 1.618 56.433 54.840 -0.041 0.000 0.747 108 L CB -0.449 41.589 42.059 -0.036 0.000 0.896 108 L HN 0.423 nan 8.230 nan 0.000 0.432 109 I N -5.075 115.451 120.570 -0.074 0.000 3.855 109 I HA 0.122 4.313 4.170 0.035 0.000 0.327 109 I C 1.655 177.851 176.117 0.133 0.000 1.359 109 I CA 0.281 61.597 61.300 0.028 0.000 1.142 109 I CB -0.560 37.487 38.000 0.077 0.000 1.041 109 I HN -0.003 nan 8.210 nan 0.000 0.403 110 T N 0.133 114.685 114.554 -0.003 0.000 2.867 110 T HA -0.040 4.331 4.350 0.035 0.000 0.268 110 T C 0.815 175.608 174.700 0.154 0.000 1.057 110 T CA 1.457 63.579 62.100 0.038 0.000 1.136 110 T CB -0.037 68.750 68.868 -0.136 0.000 0.874 110 T HN 0.469 nan 8.240 nan 0.000 0.466 111 S N 0.432 116.115 115.700 -0.028 0.000 2.720 111 S HA 0.588 5.079 4.470 0.035 0.000 0.278 111 S C -0.896 173.495 174.600 -0.348 0.000 1.172 111 S CA -0.693 57.418 58.200 -0.148 0.000 1.019 111 S CB 1.055 64.205 63.200 -0.083 0.000 1.049 111 S HN 0.349 nan 8.310 nan 0.000 0.483 112 V N 1.351 120.868 119.914 -0.662 0.000 3.167 112 V HA 1.034 5.175 4.120 0.035 0.000 0.310 112 V C -0.432 175.404 176.094 -0.430 0.000 1.207 112 V CA -0.215 61.736 62.300 -0.582 0.000 1.059 112 V CB 1.577 32.906 31.823 -0.823 0.000 1.079 112 V HN 1.136 nan 8.190 nan 0.000 0.446 113 T N 0.690 115.097 114.554 -0.246 0.000 3.902 113 T HA 0.203 4.574 4.350 0.035 0.000 0.214 113 T C -1.201 173.505 174.700 0.009 0.000 0.562 113 T CA -0.115 61.930 62.100 -0.091 0.000 0.882 113 T CB -0.930 67.890 68.868 -0.079 0.000 1.333 113 T HN 1.662 nan 8.240 nan 0.000 0.494 114 H N 3.547 122.578 119.070 -0.064 0.000 2.812 114 H HA 0.839 5.416 4.556 0.035 0.000 0.355 114 H C -1.878 173.468 175.328 0.030 0.000 1.207 114 H CA -0.956 55.071 56.048 -0.036 0.000 1.217 114 H CB 2.104 31.858 29.762 -0.014 0.000 1.874 114 H HN 0.436 nan 8.280 nan 0.000 0.581 115 F N 1.425 120.832 119.950 -0.905 0.000 2.573 115 F HA 0.304 4.850 4.527 0.033 0.000 0.316 115 F C -1.224 174.274 175.800 -0.504 0.000 1.148 115 F CA -0.375 57.306 58.000 -0.532 0.000 0.940 115 F CB 1.507 40.331 39.000 -0.293 0.000 1.214 115 F HN 0.680 nan 8.300 nan 0.000 0.448 116 E N 5.891 125.734 120.200 -0.595 0.000 2.415 116 E HA 0.168 4.539 4.350 0.035 0.000 0.302 116 E C -1.754 174.717 176.600 -0.215 0.000 0.907 116 E CA -0.805 55.464 56.400 -0.219 0.000 0.798 116 E CB 1.442 31.142 29.700 0.001 0.000 1.315 116 E HN 0.679 nan 8.360 nan 0.000 0.396 117 K N 3.326 123.665 120.400 -0.103 0.000 2.412 117 K HA 0.258 4.599 4.320 0.035 0.000 0.281 117 K C -0.459 176.046 176.600 -0.157 0.000 1.027 117 K CA -0.251 55.885 56.287 -0.251 0.000 0.989 117 K CB 0.743 33.106 32.500 -0.230 0.000 0.935 117 K HN 0.326 nan 8.250 nan 0.000 0.475 118 V N 1.119 120.923 119.914 -0.183 0.000 2.789 118 V HA 0.409 4.550 4.120 0.035 0.000 0.311 118 V C -0.830 175.239 176.094 -0.042 0.000 1.073 118 V CA -1.114 61.151 62.300 -0.058 0.000 0.921 118 V CB 1.650 33.425 31.823 -0.081 0.000 1.009 118 V HN 0.813 nan 8.190 nan 0.000 0.426 119 K N 3.875 124.242 120.400 -0.054 0.000 2.315 119 K HA 0.380 4.721 4.320 0.035 0.000 0.291 119 K C 0.857 177.251 176.600 -0.344 0.000 1.074 119 K CA 0.067 56.139 56.287 -0.360 0.000 0.936 119 K CB 0.556 32.853 32.500 -0.339 0.000 1.049 119 K HN 0.900 nan 8.250 nan 0.000 0.471 120 I N 1.538 121.831 120.570 -0.462 0.000 3.265 120 I HA 0.122 4.313 4.170 0.035 0.000 0.282 120 I C -0.078 175.781 176.117 -0.429 0.000 1.207 120 I CA 0.081 61.004 61.300 -0.627 0.000 1.449 120 I CB 0.345 37.668 38.000 -1.129 0.000 1.121 120 I HN 0.363 nan 8.210 nan 0.000 0.442 121 L N 3.244 124.253 121.223 -0.356 0.000 2.480 121 L HA 0.518 4.879 4.340 0.035 0.000 0.253 121 L C -2.564 174.139 176.870 -0.277 0.000 1.324 121 L CA -1.586 53.085 54.840 -0.282 0.000 0.916 121 L CB 1.232 43.153 42.059 -0.231 0.000 1.160 121 L HN -0.139 nan 8.230 nan 0.000 0.503 122 P HA -0.066 nan 4.420 nan 0.000 0.255 122 P C 0.806 178.014 177.300 -0.154 0.000 1.161 122 P CA 0.367 63.344 63.100 -0.206 0.000 0.768 122 P CB 0.468 32.071 31.700 -0.162 0.000 0.746 123 R N 4.152 124.619 120.500 -0.055 0.000 2.198 123 R HA -0.269 4.092 4.340 0.035 0.000 0.258 123 R C 1.179 177.554 176.300 0.124 0.000 1.173 123 R CA 2.416 58.583 56.100 0.112 0.000 0.991 123 R CB -0.262 30.093 30.300 0.093 0.000 0.879 123 R HN 0.522 nan 8.270 nan 0.000 0.460 124 D N -0.928 119.483 120.400 0.018 0.000 2.347 124 D HA -0.125 4.536 4.640 0.035 0.000 0.213 124 D C 1.062 177.356 176.300 -0.010 0.000 0.985 124 D CA 0.746 54.759 54.000 0.022 0.000 0.879 124 D CB -0.193 40.607 40.800 -0.000 0.000 0.919 124 D HN 0.401 nan 8.370 nan 0.000 0.526 125 Q N -0.815 118.918 119.800 -0.112 0.000 2.403 125 Q HA 0.087 4.448 4.340 0.035 0.000 0.203 125 Q C -0.170 175.711 176.000 -0.197 0.000 0.932 125 Q CA -0.167 55.531 55.803 -0.175 0.000 0.945 125 Q CB -0.031 28.552 28.738 -0.257 0.000 1.045 125 Q HN 0.414 nan 8.270 nan 0.000 0.511 126 W N 1.871 123.164 121.300 -0.012 0.000 1.438 126 W HA 0.039 4.719 4.660 0.034 0.000 0.455 126 W C 1.323 177.865 176.519 0.039 0.000 0.656 126 W CA 0.001 57.357 57.345 0.017 0.000 2.049 126 W CB -0.020 29.435 29.460 -0.008 0.000 1.683 126 W HN 0.160 nan 8.180 nan 0.000 0.228 127 T N -2.770 111.892 114.554 0.180 0.000 2.867 127 T HA -0.250 4.121 4.350 0.035 0.000 0.268 127 T C 1.301 176.035 174.700 0.057 0.000 1.057 127 T CA 1.094 63.248 62.100 0.091 0.000 1.136 127 T CB 0.028 68.916 68.868 0.034 0.000 0.874 127 T HN 0.382 nan 8.240 nan 0.000 0.466 128 Q N 0.476 120.313 119.800 0.061 0.000 2.280 128 Q HA 0.214 4.575 4.340 0.035 0.000 0.202 128 Q C -0.559 175.139 176.000 -0.504 0.000 0.903 128 Q CA 0.082 55.776 55.803 -0.182 0.000 0.948 128 Q CB 0.156 28.751 28.738 -0.237 0.000 1.058 128 Q HN 0.733 nan 8.270 nan 0.000 0.493 129 H N -1.828 117.210 119.070 -0.054 0.000 2.961 129 H HA 0.289 4.866 4.556 0.036 0.000 0.371 129 H C -0.709 174.571 175.328 -0.081 0.000 1.190 129 H CA -0.612 55.349 56.048 -0.146 0.000 1.138 129 H CB 1.665 31.258 29.762 -0.282 0.000 1.816 129 H HN -0.145 nan 8.280 nan 0.000 0.551 130 T N 0.677 115.244 114.554 0.020 0.000 2.910 130 T HA 0.207 4.578 4.350 0.035 0.000 0.293 130 T C 0.697 175.381 174.700 -0.026 0.000 1.015 130 T CA -0.012 62.078 62.100 -0.017 0.000 1.094 130 T CB 0.916 69.746 68.868 -0.064 0.000 0.968 130 T HN 0.699 nan 8.240 nan 0.000 0.521 131 T N 0.412 114.953 114.554 -0.020 0.000 3.009 131 T HA 0.077 4.448 4.350 0.035 0.000 0.267 131 T C 1.812 176.512 174.700 0.001 0.000 0.942 131 T CA 0.087 62.189 62.100 0.003 0.000 0.883 131 T CB 0.175 69.089 68.868 0.077 0.000 1.192 131 T HN 0.764 nan 8.240 nan 0.000 0.524 132 T N -0.464 114.069 114.554 -0.034 0.000 3.144 132 T HA 0.354 4.725 4.350 0.035 0.000 0.249 132 T C 1.180 175.825 174.700 -0.092 0.000 1.089 132 T CA -0.159 61.923 62.100 -0.030 0.000 0.989 132 T CB 0.031 68.882 68.868 -0.028 0.000 0.992 132 T HN 0.275 nan 8.240 nan 0.000 0.540 133 G N -0.021 108.660 108.800 -0.199 0.000 2.491 133 G HA2 0.502 4.483 3.960 0.035 0.000 0.238 133 G HA3 0.502 4.483 3.960 0.035 0.000 0.238 133 G C 0.126 174.850 174.900 -0.292 0.000 1.277 133 G CA -0.051 44.807 45.100 -0.402 0.000 0.851 133 G HN 0.658 nan 8.290 nan 0.000 0.573 134 G N -1.098 107.537 108.800 -0.274 0.000 2.749 134 G HA2 0.634 4.615 3.960 0.035 0.000 0.300 134 G HA3 0.634 4.615 3.960 0.035 0.000 0.300 134 G C -1.201 173.753 174.900 0.091 0.000 1.352 134 G CA 0.095 45.206 45.100 0.019 0.000 0.789 134 G HN 1.069 nan 8.290 nan 0.000 0.509 135 S N -1.809 114.050 115.700 0.266 0.000 2.569 135 S HA 0.488 4.979 4.470 0.035 0.000 0.280 135 S C 0.913 175.625 174.600 0.187 0.000 1.111 135 S CA -0.505 57.870 58.200 0.291 0.000 0.887 135 S CB 2.076 65.606 63.200 0.550 0.000 1.095 135 S HN 0.715 nan 8.310 nan 0.000 0.476 136 R N 2.698 123.285 120.500 0.144 0.000 2.189 136 R HA 0.187 4.548 4.340 0.035 0.000 0.223 136 R C 1.828 178.182 176.300 0.089 0.000 1.092 136 R CA 2.066 58.221 56.100 0.091 0.000 0.989 136 R CB -0.850 29.490 30.300 0.066 0.000 0.876 136 R HN 0.662 nan 8.270 nan 0.000 0.457 137 A N -0.943 121.955 122.820 0.130 0.000 2.067 137 A HA -0.060 4.281 4.320 0.035 0.000 0.219 137 A C 1.475 179.096 177.584 0.062 0.000 1.158 137 A CA 1.241 53.329 52.037 0.084 0.000 0.661 137 A CB -0.344 18.700 19.000 0.073 0.000 0.801 137 A HN 0.480 nan 8.150 nan 0.000 0.452 138 C N -0.145 119.202 119.300 0.079 0.000 2.881 138 C HA 0.628 5.109 4.460 0.035 0.000 0.290 138 C C 1.276 176.283 174.990 0.029 0.000 1.362 138 C CA -0.949 58.073 59.018 0.007 0.000 1.757 138 C CB -1.699 26.009 27.740 -0.054 0.000 2.265 138 C HN 0.666 nan 8.230 nan 0.000 0.600 139 A N 1.161 124.008 122.820 0.044 0.000 2.580 139 A HA 0.331 4.672 4.320 0.035 0.000 0.244 139 A C 1.181 178.782 177.584 0.028 0.000 1.045 139 A CA 0.603 52.664 52.037 0.039 0.000 0.761 139 A CB 0.327 19.348 19.000 0.035 0.000 0.962 139 A HN 0.321 nan 8.150 nan 0.000 0.512 140 V N 2.898 122.831 119.914 0.030 0.000 2.298 140 V HA 0.064 4.205 4.120 0.035 0.000 0.226 140 V C 0.844 176.951 176.094 0.021 0.000 1.053 140 V CA 1.503 63.818 62.300 0.025 0.000 1.029 140 V CB -0.530 31.311 31.823 0.029 0.000 0.659 140 V HN 1.103 nan 8.190 nan 0.000 0.470 141 L N 1.525 122.760 121.223 0.020 0.000 2.564 141 L HA 0.496 4.857 4.340 0.035 0.000 0.259 141 L C -1.769 175.110 176.870 0.015 0.000 1.101 141 L CA -0.415 54.435 54.840 0.016 0.000 0.900 141 L CB 0.295 42.362 42.059 0.015 0.000 1.110 141 L HN 0.582 nan 8.230 nan 0.000 0.468 142 D N -0.017 120.391 120.400 0.014 0.000 3.068 142 D HA 0.309 4.970 4.640 0.035 0.000 0.327 142 D C -0.261 176.051 176.300 0.019 0.000 1.361 142 D CA -0.294 53.716 54.000 0.017 0.000 0.877 142 D CB 0.362 41.171 40.800 0.014 0.000 1.088 142 D HN 0.282 nan 8.370 nan 0.000 0.489 143 N N 1.614 120.327 118.700 0.021 0.000 2.524 143 N HA 0.274 5.035 4.740 0.035 0.000 0.283 143 N C -2.455 173.074 175.510 0.032 0.000 1.142 143 N CA -1.793 51.270 53.050 0.022 0.000 0.984 143 N CB 0.681 39.179 38.487 0.019 0.000 1.155 143 N HN 0.070 nan 8.380 nan 0.000 0.467 144 P HA 0.041 nan 4.420 nan 0.000 0.263 144 P C -0.227 177.115 177.300 0.070 0.000 1.195 144 P CA 0.478 63.610 63.100 0.053 0.000 0.762 144 P CB 0.662 32.380 31.700 0.030 0.000 0.799 145 S N 2.539 118.301 115.700 0.104 0.000 2.900 145 S HA 0.839 5.330 4.470 0.035 0.000 0.320 145 S C -1.563 173.187 174.600 0.249 0.000 1.130 145 S CA -0.403 57.878 58.200 0.135 0.000 0.863 145 S CB 0.536 63.788 63.200 0.087 0.000 1.295 145 S HN 0.261 nan 8.310 nan 0.000 0.596 146 F N 0.068 120.016 119.950 -0.003 0.000 2.741 146 F HA 0.560 5.108 4.527 0.034 0.000 0.313 146 F C -1.735 174.037 175.800 -0.048 0.000 1.153 146 F CA -1.522 56.443 58.000 -0.058 0.000 0.931 146 F CB 0.584 39.639 39.000 0.093 0.000 1.335 146 F HN 0.530 nan 8.300 nan 0.000 0.460 147 F N 3.989 123.455 119.950 -0.806 0.000 2.549 147 F HA 0.119 4.669 4.527 0.037 0.000 0.400 147 F C 1.709 177.413 175.800 -0.160 0.000 1.011 147 F CA 0.540 58.228 58.000 -0.520 0.000 1.148 147 F CB 0.136 38.691 39.000 -0.742 0.000 0.993 147 F HN 0.343 nan 8.300 nan 0.000 0.540 148 R N 1.647 122.219 120.500 0.120 0.000 2.235 148 R HA -0.078 4.283 4.340 0.035 0.000 0.213 148 R C 0.993 177.402 176.300 0.181 0.000 1.059 148 R CA 0.697 56.883 56.100 0.142 0.000 0.997 148 R CB -0.070 30.282 30.300 0.088 0.000 0.884 148 R HN 0.537 nan 8.270 nan 0.000 0.462 149 N N -0.524 118.265 118.700 0.149 0.000 2.336 149 N HA 0.071 4.832 4.740 0.035 0.000 0.189 149 N C 0.040 175.711 175.510 0.268 0.000 1.113 149 N CA 0.646 53.828 53.050 0.220 0.000 0.858 149 N CB 0.476 39.013 38.487 0.084 0.000 0.970 149 N HN 0.051 nan 8.380 nan 0.000 0.471 150 M N 0.044 119.794 119.600 0.249 0.000 2.777 150 M HA 0.453 4.954 4.480 0.035 0.000 0.307 150 M C -0.464 176.073 176.300 0.394 0.000 1.228 150 M CA -0.971 54.504 55.300 0.291 0.000 0.871 150 M CB 1.896 34.677 32.600 0.301 0.000 1.721 150 M HN -0.431 nan 8.290 nan 0.000 0.487 151 V N 0.958 121.070 119.914 0.329 0.000 2.443 151 V HA 0.292 4.433 4.120 0.035 0.000 0.293 151 V C -1.272 174.933 176.094 0.184 0.000 1.021 151 V CA -0.703 61.743 62.300 0.243 0.000 0.848 151 V CB 2.077 33.972 31.823 0.120 0.000 0.998 151 V HN 0.841 nan 8.190 nan 0.000 0.424 152 W N 6.870 128.087 121.300 -0.139 0.000 2.422 152 W HA 0.487 5.170 4.660 0.038 0.000 0.349 152 W C -0.466 175.918 176.519 -0.226 0.000 1.062 152 W CA -1.443 55.703 57.345 -0.330 0.000 1.497 152 W CB 0.448 29.433 29.460 -0.791 0.000 1.407 152 W HN 0.460 nan 8.180 nan 0.000 0.393 153 L N 6.895 128.209 121.223 0.151 0.000 2.360 153 L HA 0.235 4.596 4.340 0.035 0.000 0.276 153 L C 1.128 178.164 176.870 0.277 0.000 1.121 153 L CA 0.321 55.157 54.840 -0.007 0.000 0.845 153 L CB 0.398 42.261 42.059 -0.326 0.000 1.143 153 L HN 0.354 nan 8.230 nan 0.000 0.452 154 T N -0.307 114.326 114.554 0.132 0.000 2.864 154 T HA 0.409 4.779 4.350 0.035 0.000 0.289 154 T C -0.503 174.324 174.700 0.210 0.000 1.082 154 T CA -1.239 60.967 62.100 0.176 0.000 1.009 154 T CB 1.632 70.359 68.868 -0.235 0.000 1.234 154 T HN 0.545 nan 8.240 nan 0.000 0.526 155 K N 0.338 120.871 120.400 0.222 0.000 2.380 155 K HA 0.272 4.613 4.320 0.035 0.000 0.267 155 K C -0.579 176.019 176.600 -0.003 0.000 0.990 155 K CA -0.576 55.803 56.287 0.155 0.000 0.946 155 K CB 0.324 32.906 32.500 0.136 0.000 0.937 155 K HN 0.476 nan 8.250 nan 0.000 0.491 156 K N 1.711 122.076 120.400 -0.057 0.000 2.292 156 K HA 0.246 4.587 4.320 0.035 0.000 0.270 156 K C 0.388 176.954 176.600 -0.057 0.000 1.062 156 K CA 0.787 57.028 56.287 -0.077 0.000 0.916 156 K CB 0.665 33.089 32.500 -0.127 0.000 1.166 156 K HN 0.902 nan 8.250 nan 0.000 0.458 157 G N 2.790 111.562 108.800 -0.047 0.000 2.620 157 G HA2 -0.376 3.605 3.960 0.035 0.000 0.315 157 G HA3 -0.376 3.605 3.960 0.035 0.000 0.315 157 G C 0.488 175.372 174.900 -0.027 0.000 1.179 157 G CA 0.700 45.778 45.100 -0.037 0.000 0.971 157 G HN 1.062 nan 8.290 nan 0.000 0.544 158 S N 0.414 116.103 115.700 -0.017 0.000 2.602 158 S HA 0.473 4.964 4.470 0.035 0.000 0.240 158 S C 0.173 174.783 174.600 0.016 0.000 0.992 158 S CA 0.500 58.699 58.200 -0.002 0.000 0.971 158 S CB -0.062 63.136 63.200 -0.003 0.000 0.855 158 S HN 0.730 nan 8.310 nan 0.000 0.481 159 N N 0.893 119.598 118.700 0.008 0.000 2.314 159 N HA 0.369 5.130 4.740 0.035 0.000 0.294 159 N C -1.981 173.555 175.510 0.044 0.000 1.029 159 N CA -0.612 52.450 53.050 0.021 0.000 0.845 159 N CB 1.429 39.901 38.487 -0.025 0.000 1.321 159 N HN 0.340 nan 8.380 nan 0.000 0.481 160 Y N 3.310 123.608 120.300 -0.003 0.000 2.721 160 Y HA 0.407 4.978 4.550 0.035 0.000 0.328 160 Y C -2.477 173.451 175.900 0.046 0.000 1.003 160 Y CA -2.084 56.041 58.100 0.043 0.000 1.275 160 Y CB 0.685 39.227 38.460 0.136 0.000 1.097 160 Y HN 0.478 nan 8.280 nan 0.000 0.514 161 P HA 0.109 nan 4.420 nan 0.000 0.274 161 P C -0.242 177.180 177.300 0.203 0.000 1.246 161 P CA -0.421 62.701 63.100 0.036 0.000 0.795 161 P CB 1.148 32.785 31.700 -0.105 0.000 1.006 162 I N 0.475 121.159 120.570 0.190 0.000 2.741 162 I HA 0.130 4.321 4.170 0.035 0.000 0.288 162 I C -0.049 176.211 176.117 0.238 0.000 1.192 162 I CA 0.137 61.559 61.300 0.205 0.000 1.426 162 I CB -0.018 38.075 38.000 0.156 0.000 1.367 162 I HN 0.307 nan 8.210 nan 0.000 0.563 163 A N 8.358 131.281 122.820 0.173 0.000 2.276 163 A HA 0.515 4.856 4.320 0.035 0.000 0.300 163 A C -0.317 177.414 177.584 0.246 0.000 1.235 163 A CA -0.510 51.603 52.037 0.127 0.000 0.867 163 A CB 0.340 19.098 19.000 -0.404 0.000 1.137 163 A HN 0.768 nan 8.150 nan 0.000 0.527 164 K N 2.459 123.058 120.400 0.331 0.000 2.601 164 K HA 0.489 4.830 4.320 0.035 0.000 0.249 164 K C -1.059 175.648 176.600 0.178 0.000 0.966 164 K CA -0.336 56.102 56.287 0.250 0.000 0.827 164 K CB 1.949 34.545 32.500 0.161 0.000 1.178 164 K HN 0.854 nan 8.250 nan 0.000 0.437 165 R N 0.835 121.447 120.500 0.187 0.000 2.668 165 R HA 0.449 4.810 4.340 0.035 0.000 0.272 165 R C -1.120 175.269 176.300 0.148 0.000 1.019 165 R CA -0.645 55.463 56.100 0.013 0.000 0.894 165 R CB 2.309 32.387 30.300 -0.370 0.000 1.228 165 R HN 0.759 nan 8.270 nan 0.000 0.460 166 S N 0.538 116.292 115.700 0.089 0.000 2.667 166 S HA 0.605 5.096 4.470 0.035 0.000 0.292 166 S C -1.600 173.103 174.600 0.171 0.000 1.126 166 S CA -0.877 57.405 58.200 0.136 0.000 0.881 166 S CB 1.968 65.203 63.200 0.058 0.000 1.132 166 S HN 0.604 nan 8.310 nan 0.000 0.492 167 Y N 1.319 121.643 120.300 0.039 0.000 2.396 167 Y HA 0.539 5.109 4.550 0.034 0.000 0.332 167 Y C -1.288 174.623 175.900 0.018 0.000 1.034 167 Y CA -0.831 57.282 58.100 0.021 0.000 1.057 167 Y CB 1.500 39.985 38.460 0.041 0.000 1.220 167 Y HN 0.842 nan 8.280 nan 0.000 0.440 168 N N 4.641 122.930 118.700 -0.684 0.000 2.422 168 N HA 0.090 4.851 4.740 0.035 0.000 0.266 168 N C -0.955 173.955 175.510 -1.001 0.000 1.007 168 N CA -0.141 52.561 53.050 -0.580 0.000 0.941 168 N CB 0.784 39.120 38.487 -0.252 0.000 1.115 168 N HN 0.794 nan 8.380 nan 0.000 0.492 169 N N 2.470 120.807 118.700 -0.604 0.000 2.498 169 N HA -0.029 4.731 4.740 0.035 0.000 0.277 169 N C 0.249 175.507 175.510 -0.421 0.000 1.208 169 N CA 0.049 52.848 53.050 -0.417 0.000 1.029 169 N CB -0.196 38.199 38.487 -0.153 0.000 1.403 169 N HN 0.514 nan 8.380 nan 0.000 0.500 170 T N -1.314 113.035 114.554 -0.342 0.000 3.244 170 T HA 0.029 4.400 4.350 0.035 0.000 0.254 170 T C 1.496 176.022 174.700 -0.291 0.000 1.024 170 T CA 0.106 62.015 62.100 -0.318 0.000 0.920 170 T CB -0.368 68.513 68.868 0.021 0.000 1.042 170 T HN 0.279 nan 8.240 nan 0.000 0.572 171 S N 0.597 116.141 115.700 -0.260 0.000 2.436 171 S HA 0.370 4.861 4.470 0.035 0.000 0.228 171 S C 2.093 176.594 174.600 -0.166 0.000 1.014 171 S CA 0.783 58.909 58.200 -0.123 0.000 0.950 171 S CB -0.613 62.565 63.200 -0.036 0.000 0.784 171 S HN 1.213 nan 8.310 nan 0.000 0.504 172 G N 0.140 108.748 108.800 -0.319 0.000 2.238 172 G HA2 -0.147 3.834 3.960 0.035 0.000 0.217 172 G HA3 -0.147 3.834 3.960 0.035 0.000 0.217 172 G C -0.166 174.628 174.900 -0.176 0.000 0.996 172 G CA 0.072 45.031 45.100 -0.235 0.000 0.632 172 G HN 0.611 nan 8.290 nan 0.000 0.503 173 E N -0.081 120.029 120.200 -0.150 0.000 2.410 173 E HA 0.521 4.892 4.350 0.035 0.000 0.269 173 E C -0.333 176.223 176.600 -0.074 0.000 0.937 173 E CA -0.926 55.427 56.400 -0.078 0.000 0.793 173 E CB 1.226 30.919 29.700 -0.012 0.000 1.314 173 E HN 0.314 nan 8.360 nan 0.000 0.447 174 Q N 0.922 120.708 119.800 -0.023 0.000 2.386 174 Q HA 0.138 4.499 4.340 0.035 0.000 0.282 174 Q C -0.578 175.448 176.000 0.044 0.000 1.050 174 Q CA 0.770 56.584 55.803 0.018 0.000 0.918 174 Q CB 0.643 29.415 28.738 0.056 0.000 1.266 174 Q HN 0.327 nan 8.270 nan 0.000 0.423 175 M N 3.182 122.833 119.600 0.085 0.000 2.197 175 M HA 0.306 4.807 4.480 0.035 0.000 0.301 175 M C -1.682 174.739 176.300 0.202 0.000 0.987 175 M CA -1.093 54.275 55.300 0.114 0.000 0.921 175 M CB 1.130 33.799 32.600 0.114 0.000 1.569 175 M HN 0.571 nan 8.290 nan 0.000 0.431 176 L N 6.932 128.300 121.223 0.241 0.000 2.319 176 L HA 0.557 4.918 4.340 0.035 0.000 0.280 176 L C -1.498 175.622 176.870 0.418 0.000 1.099 176 L CA 0.444 55.499 54.840 0.359 0.000 0.828 176 L CB 0.354 42.608 42.059 0.325 0.000 1.150 176 L HN 0.659 nan 8.230 nan 0.000 0.442 177 I N 6.315 127.166 120.570 0.469 0.000 2.582 177 I HA 0.429 4.620 4.170 0.035 0.000 0.292 177 I C -0.654 175.846 176.117 0.639 0.000 1.066 177 I CA -0.554 61.036 61.300 0.482 0.000 1.053 177 I CB 2.020 40.275 38.000 0.425 0.000 1.241 177 I HN 0.539 nan 8.210 nan 0.000 0.421 178 I N 4.743 125.659 120.570 0.577 0.000 2.646 178 I HA 0.518 4.709 4.170 0.035 0.000 0.299 178 I C -1.161 175.314 176.117 0.597 0.000 1.036 178 I CA -0.453 61.150 61.300 0.504 0.000 1.074 178 I CB 2.072 40.249 38.000 0.296 0.000 1.258 178 I HN 0.696 nan 8.210 nan 0.000 0.430 179 W N 3.810 125.280 121.300 0.283 0.000 3.042 179 W HA 0.893 5.573 4.660 0.034 0.000 0.342 179 W C -1.007 175.642 176.519 0.217 0.000 1.240 179 W CA -0.872 56.632 57.345 0.264 0.000 1.166 179 W CB 0.932 30.601 29.460 0.349 0.000 1.469 179 W HN 0.613 nan 8.180 nan 0.000 0.579 180 G N 0.659 109.529 108.800 0.116 0.000 2.695 180 G HA2 0.683 4.664 3.960 0.035 0.000 0.290 180 G HA3 0.683 4.664 3.960 0.035 0.000 0.290 180 G C -2.400 172.338 174.900 -0.269 0.000 1.410 180 G CA -1.140 43.694 45.100 -0.443 0.000 0.844 180 G HN 1.051 nan 8.290 nan 0.000 0.478 181 I N -0.312 119.996 120.570 -0.436 0.000 2.582 181 I HA 0.520 4.711 4.170 0.035 0.000 0.292 181 I C -1.154 174.654 176.117 -0.515 0.000 1.066 181 I CA -1.085 59.990 61.300 -0.374 0.000 1.053 181 I CB 2.230 40.050 38.000 -0.299 0.000 1.241 181 I HN 0.619 nan 8.210 nan 0.000 0.421 182 H N 6.549 125.315 119.070 -0.506 0.000 2.668 182 H HA 0.390 4.966 4.556 0.034 0.000 0.303 182 H C -1.049 174.069 175.328 -0.350 0.000 1.074 182 H CA -0.037 55.783 56.048 -0.379 0.000 1.406 182 H CB 0.444 30.117 29.762 -0.149 0.000 1.442 182 H HN 0.397 nan 8.280 nan 0.000 0.482 183 H N 7.292 126.271 119.070 -0.151 0.000 2.746 183 H HA 0.231 4.808 4.556 0.034 0.000 0.269 183 H C -2.305 172.848 175.328 -0.293 0.000 1.248 183 H CA -2.148 53.784 56.048 -0.193 0.000 1.258 183 H CB 0.416 30.141 29.762 -0.062 0.000 1.441 183 H HN 0.569 nan 8.280 nan 0.000 0.508 184 P HA -0.012 nan 4.420 nan 0.000 0.272 184 P C 1.081 178.384 177.300 0.006 0.000 1.240 184 P CA -0.138 62.832 63.100 -0.217 0.000 0.791 184 P CB 1.178 32.813 31.700 -0.108 0.000 0.978 185 N N 0.330 119.075 118.700 0.075 0.000 2.354 185 N HA -0.090 4.671 4.740 0.035 0.000 0.179 185 N C -0.357 175.182 175.510 0.048 0.000 1.021 185 N CA 0.962 54.054 53.050 0.070 0.000 0.887 185 N CB -0.003 38.537 38.487 0.089 0.000 0.974 185 N HN 0.524 nan 8.380 nan 0.000 0.437 186 D N -3.368 117.060 120.400 0.047 0.000 2.692 186 D HA 0.203 4.864 4.640 0.035 0.000 0.290 186 D C -0.378 175.943 176.300 0.034 0.000 1.281 186 D CA -0.683 53.338 54.000 0.035 0.000 0.804 186 D CB 0.193 41.012 40.800 0.032 0.000 1.331 186 D HN -0.310 nan 8.370 nan 0.000 0.432 187 D N -0.262 120.155 120.400 0.028 0.000 2.144 187 D HA -0.120 4.541 4.640 0.035 0.000 0.199 187 D C 2.050 178.365 176.300 0.025 0.000 0.984 187 D CA 1.851 55.868 54.000 0.027 0.000 0.834 187 D CB -0.339 40.474 40.800 0.021 0.000 0.955 187 D HN 0.503 nan 8.370 nan 0.000 0.465 188 A N 0.939 123.770 122.820 0.019 0.000 1.902 188 A HA -0.220 4.120 4.320 0.035 0.000 0.217 188 A C 2.120 179.706 177.584 0.005 0.000 1.181 188 A CA 1.796 53.839 52.037 0.010 0.000 0.623 188 A CB -0.558 18.447 19.000 0.008 0.000 0.818 188 A HN 0.283 nan 8.150 nan 0.000 0.443 189 E N -0.725 119.488 120.200 0.022 0.000 2.106 189 E HA -0.292 4.079 4.350 0.035 0.000 0.192 189 E C 2.154 178.757 176.600 0.004 0.000 0.984 189 E CA 1.458 57.873 56.400 0.025 0.000 0.806 189 E CB -0.135 29.617 29.700 0.088 0.000 0.750 189 E HN 0.635 nan 8.360 nan 0.000 0.458 190 Q N 0.962 120.791 119.800 0.049 0.000 2.061 190 Q HA -0.162 4.199 4.340 0.035 0.000 0.204 190 Q C 2.031 178.062 176.000 0.052 0.000 0.984 190 Q CA 1.904 57.775 55.803 0.114 0.000 0.846 190 Q CB -0.045 28.758 28.738 0.109 0.000 0.902 190 Q HN 0.189 nan 8.270 nan 0.000 0.421 191 R N -1.002 119.507 120.500 0.015 0.000 2.090 191 R HA -0.010 4.351 4.340 0.035 0.000 0.228 191 R C 2.348 178.619 176.300 -0.049 0.000 1.110 191 R CA 1.563 57.663 56.100 -0.001 0.000 0.973 191 R CB -0.318 29.985 30.300 0.005 0.000 0.869 191 R HN 0.294 nan 8.270 nan 0.000 0.440 192 T N 1.698 116.205 114.554 -0.079 0.000 2.684 192 T HA -0.098 4.273 4.350 0.035 0.000 0.267 192 T C 1.867 176.441 174.700 -0.211 0.000 1.036 192 T CA 1.120 63.149 62.100 -0.118 0.000 1.148 192 T CB -0.081 68.721 68.868 -0.111 0.000 0.863 192 T HN 0.122 nan 8.240 nan 0.000 0.436 193 L N -1.131 119.877 121.223 -0.358 0.000 2.068 193 L HA 0.039 4.400 4.340 0.035 0.000 0.204 193 L C 1.784 178.295 176.870 -0.598 0.000 1.076 193 L CA 1.296 55.724 54.840 -0.686 0.000 0.753 193 L CB -0.211 41.122 42.059 -1.209 0.000 0.910 193 L HN 0.315 nan 8.230 nan 0.000 0.439 194 Y N -2.045 118.236 120.300 -0.032 0.000 2.453 194 Y HA 0.159 4.730 4.550 0.036 0.000 0.247 194 Y C 1.609 177.480 175.900 -0.049 0.000 1.124 194 Y CA -0.205 57.837 58.100 -0.096 0.000 1.243 194 Y CB 0.238 38.527 38.460 -0.285 0.000 1.213 194 Y HN 0.052 nan 8.280 nan 0.000 0.523 195 Q N 0.358 120.205 119.800 0.078 0.000 2.171 195 Q HA -0.273 4.088 4.340 0.035 0.000 0.177 195 Q C -0.426 175.608 176.000 0.058 0.000 2.915 195 Q CA 2.119 57.960 55.803 0.064 0.000 0.195 195 Q CB -1.460 27.332 28.738 0.090 0.000 0.201 195 Q HN 0.456 nan 8.270 nan 0.000 0.378 196 N N 0.406 119.139 118.700 0.055 0.000 2.453 196 N HA 0.293 5.054 4.740 0.035 0.000 0.253 196 N C -0.289 175.231 175.510 0.017 0.000 1.252 196 N CA 0.728 53.794 53.050 0.027 0.000 0.917 196 N CB 0.651 39.136 38.487 -0.004 0.000 1.117 196 N HN 0.256 nan 8.380 nan 0.000 0.442 197 V N -0.687 119.238 119.914 0.019 0.000 2.994 197 V HA 0.611 4.752 4.120 0.035 0.000 0.318 197 V C 1.002 177.106 176.094 0.017 0.000 1.085 197 V CA -0.544 61.766 62.300 0.018 0.000 0.998 197 V CB 1.346 33.183 31.823 0.024 0.000 1.063 197 V HN 0.922 nan 8.190 nan 0.000 0.447 198 G N 1.985 110.797 108.800 0.020 0.000 2.350 198 G HA2 -0.202 3.779 3.960 0.035 0.000 0.298 198 G HA3 -0.202 3.779 3.960 0.035 0.000 0.298 198 G C 0.189 175.123 174.900 0.058 0.000 1.037 198 G CA 0.509 45.632 45.100 0.039 0.000 1.074 198 G HN 1.207 nan 8.290 nan 0.000 0.511 199 T N -1.891 112.666 114.554 0.005 0.000 2.810 199 T HA 0.797 5.168 4.350 0.035 0.000 0.277 199 T C -0.022 174.710 174.700 0.054 0.000 0.973 199 T CA 0.036 62.106 62.100 -0.050 0.000 0.949 199 T CB 1.951 70.674 68.868 -0.242 0.000 1.075 199 T HN 1.596 nan 8.240 nan 0.000 0.537 200 Y N -2.569 117.689 120.300 -0.069 0.000 2.638 200 Y HA 0.733 5.304 4.550 0.034 0.000 0.335 200 Y C -1.805 174.071 175.900 -0.040 0.000 1.155 200 Y CA -1.693 56.382 58.100 -0.042 0.000 1.046 200 Y CB 0.886 39.340 38.460 -0.010 0.000 1.303 200 Y HN 0.516 nan 8.280 nan 0.000 0.460 201 V N 1.888 121.871 119.914 0.116 0.000 2.487 201 V HA 0.635 4.776 4.120 0.035 0.000 0.298 201 V C -0.697 175.526 176.094 0.215 0.000 1.028 201 V CA -0.517 61.831 62.300 0.080 0.000 0.860 201 V CB 1.546 33.407 31.823 0.063 0.000 0.991 201 V HN 0.838 nan 8.190 nan 0.000 0.427 202 S N 3.153 118.967 115.700 0.191 0.000 2.521 202 S HA 0.860 5.351 4.470 0.035 0.000 0.295 202 S C -1.015 173.547 174.600 -0.063 0.000 1.098 202 S CA -0.426 57.849 58.200 0.125 0.000 0.999 202 S CB 1.685 65.011 63.200 0.211 0.000 1.034 202 S HN 0.496 nan 8.310 nan 0.000 0.483 203 V N 2.641 122.432 119.914 -0.205 0.000 2.686 203 V HA 0.869 5.010 4.120 0.035 0.000 0.306 203 V C 0.235 176.106 176.094 -0.372 0.000 1.065 203 V CA -0.568 61.418 62.300 -0.524 0.000 0.894 203 V CB 1.826 33.040 31.823 -1.015 0.000 1.004 203 V HN 0.963 nan 8.190 nan 0.000 0.424 204 G N 1.690 110.266 108.800 -0.374 0.000 2.731 204 G HA2 0.762 4.743 3.960 0.035 0.000 0.298 204 G HA3 0.762 4.743 3.960 0.035 0.000 0.298 204 G C -0.614 174.162 174.900 -0.206 0.000 1.424 204 G CA 0.137 45.103 45.100 -0.223 0.000 1.029 204 G HN 0.913 nan 8.290 nan 0.000 0.518 205 T N -2.030 112.443 114.554 -0.136 0.000 2.645 205 T HA 0.546 4.917 4.350 0.035 0.000 0.273 205 T C 1.406 176.078 174.700 -0.047 0.000 0.960 205 T CA 0.283 62.330 62.100 -0.087 0.000 1.051 205 T CB 1.175 70.004 68.868 -0.065 0.000 1.366 205 T HN 0.234 nan 8.240 nan 0.000 0.536 206 S N 0.400 116.087 115.700 -0.021 0.000 2.399 206 S HA -0.020 4.471 4.470 0.035 0.000 0.231 206 S C 1.961 176.558 174.600 -0.005 0.000 1.022 206 S CA 1.903 60.099 58.200 -0.007 0.000 0.983 206 S CB -0.672 62.534 63.200 0.010 0.000 0.803 206 S HN 0.962 nan 8.310 nan 0.000 0.480 207 T N -1.682 112.869 114.554 -0.004 0.000 2.955 207 T HA 0.356 4.727 4.350 0.035 0.000 0.251 207 T C 0.205 174.901 174.700 -0.007 0.000 1.002 207 T CA -0.359 61.741 62.100 0.001 0.000 0.970 207 T CB -0.152 68.724 68.868 0.012 0.000 1.091 207 T HN 0.178 nan 8.240 nan 0.000 0.495 208 L N 2.320 123.532 121.223 -0.018 0.000 2.307 208 L HA 0.790 5.151 4.340 0.035 0.000 0.282 208 L C -1.161 175.684 176.870 -0.042 0.000 1.051 208 L CA -0.483 54.344 54.840 -0.021 0.000 0.804 208 L CB 1.469 43.518 42.059 -0.017 0.000 1.197 208 L HN 0.232 nan 8.230 nan 0.000 0.431 209 N N 3.510 122.197 118.700 -0.022 0.000 2.519 209 N HA 0.478 5.239 4.740 0.035 0.000 0.291 209 N C -1.796 173.715 175.510 0.000 0.000 1.107 209 N CA -0.586 52.447 53.050 -0.029 0.000 0.904 209 N CB 1.120 39.593 38.487 -0.023 0.000 1.500 209 N HN 0.707 nan 8.380 nan 0.000 0.510 210 K N 2.275 122.675 120.400 0.001 0.000 2.525 210 K HA 0.500 4.841 4.320 0.035 0.000 0.254 210 K C -1.636 175.000 176.600 0.060 0.000 0.934 210 K CA -0.712 55.608 56.287 0.056 0.000 0.802 210 K CB 1.646 34.232 32.500 0.144 0.000 1.295 210 K HN 0.533 nan 8.250 nan 0.000 0.433 211 R N 2.157 122.700 120.500 0.073 0.000 2.538 211 R HA 0.428 4.789 4.340 0.035 0.000 0.292 211 R C -1.554 174.809 176.300 0.106 0.000 1.008 211 R CA -0.423 55.731 56.100 0.089 0.000 0.896 211 R CB 1.847 32.163 30.300 0.028 0.000 1.187 211 R HN 0.673 nan 8.270 nan 0.000 0.440 212 S N 4.390 120.176 115.700 0.143 0.000 2.513 212 S HA 0.533 5.024 4.470 0.035 0.000 0.299 212 S C -0.617 174.060 174.600 0.128 0.000 1.087 212 S CA -0.849 57.429 58.200 0.130 0.000 1.012 212 S CB 1.562 64.848 63.200 0.143 0.000 1.044 212 S HN 0.588 nan 8.310 nan 0.000 0.485 213 I N -0.718 119.919 120.570 0.112 0.000 2.404 213 I HA 0.652 4.843 4.170 0.035 0.000 0.293 213 I C -3.074 173.112 176.117 0.114 0.000 0.992 213 I CA -2.582 58.776 61.300 0.097 0.000 1.149 213 I CB 0.593 38.642 38.000 0.081 0.000 1.315 213 I HN 0.237 nan 8.210 nan 0.000 0.446 214 P HA 0.117 nan 4.420 nan 0.000 0.266 214 P C -1.148 176.268 177.300 0.193 0.000 1.195 214 P CA 0.109 63.280 63.100 0.117 0.000 0.768 214 P CB 0.309 31.978 31.700 -0.051 0.000 0.838 215 E N 2.319 122.738 120.200 0.365 0.000 2.063 215 E HA 0.314 4.685 4.350 0.035 0.000 0.265 215 E C -0.374 176.260 176.600 0.056 0.000 0.919 215 E CA -0.342 56.099 56.400 0.068 0.000 0.756 215 E CB 0.463 30.061 29.700 -0.169 0.000 1.120 215 E HN 0.374 nan 8.360 nan 0.000 0.414 216 I N 3.110 123.699 120.570 0.033 0.000 2.337 216 I HA 0.439 4.630 4.170 0.035 0.000 0.291 216 I C 0.083 176.208 176.117 0.014 0.000 1.046 216 I CA 0.013 61.327 61.300 0.022 0.000 1.324 216 I CB 0.738 38.751 38.000 0.021 0.000 1.409 216 I HN 0.515 nan 8.210 nan 0.000 0.494 217 A N 3.907 126.736 122.820 0.016 0.000 2.599 217 A HA 0.565 4.906 4.320 0.035 0.000 0.294 217 A C -0.489 177.106 177.584 0.019 0.000 1.055 217 A CA -0.632 51.411 52.037 0.011 0.000 0.683 217 A CB 1.095 20.093 19.000 -0.004 0.000 1.278 217 A HN 0.458 nan 8.150 nan 0.000 0.412 218 T N 2.264 116.829 114.554 0.017 0.000 2.834 218 T HA 0.494 4.865 4.350 0.035 0.000 0.298 218 T C 0.136 174.847 174.700 0.017 0.000 0.966 218 T CA 0.431 62.543 62.100 0.020 0.000 1.141 218 T CB -0.153 68.724 68.868 0.016 0.000 0.905 218 T HN 0.577 nan 8.240 nan 0.000 0.535 219 R N 2.858 123.371 120.500 0.022 0.000 2.740 219 R HA 0.444 4.805 4.340 0.035 0.000 0.273 219 R C -2.931 173.378 176.300 0.016 0.000 0.998 219 R CA -2.257 53.854 56.100 0.018 0.000 0.900 219 R CB 0.902 31.215 30.300 0.022 0.000 1.223 219 R HN 0.340 nan 8.270 nan 0.000 0.466 220 P HA -0.028 nan 4.420 nan 0.000 0.264 220 P C -0.883 176.419 177.300 0.004 0.000 1.183 220 P CA 0.111 63.217 63.100 0.009 0.000 0.763 220 P CB 0.442 32.146 31.700 0.008 0.000 0.807 221 K N 1.407 121.809 120.400 0.002 0.000 2.401 221 K HA 0.288 4.629 4.320 0.035 0.000 0.278 221 K C -0.507 176.083 176.600 -0.018 0.000 1.018 221 K CA -0.152 56.130 56.287 -0.008 0.000 0.981 221 K CB 0.380 32.879 32.500 -0.003 0.000 0.933 221 K HN 0.176 nan 8.250 nan 0.000 0.477 222 V N 3.964 123.853 119.914 -0.041 0.000 2.525 222 V HA 0.115 4.256 4.120 0.035 0.000 0.299 222 V C -0.341 175.712 176.094 -0.068 0.000 1.034 222 V CA -1.097 61.178 62.300 -0.042 0.000 0.863 222 V CB 1.471 33.271 31.823 -0.037 0.000 0.999 222 V HN 0.876 nan 8.190 nan 0.000 0.423 223 N N 3.781 122.458 118.700 -0.039 0.000 2.721 223 N HA -0.226 4.535 4.740 0.035 0.000 0.249 223 N C 1.242 176.727 175.510 -0.040 0.000 1.072 223 N CA 1.749 54.778 53.050 -0.036 0.000 0.710 223 N CB -1.087 37.376 38.487 -0.041 0.000 0.993 223 N HN 1.615 nan 8.380 nan 0.000 0.547 224 G N -2.019 106.763 108.800 -0.029 0.000 2.205 224 G HA2 -0.333 3.648 3.960 0.035 0.000 0.261 224 G HA3 -0.333 3.648 3.960 0.035 0.000 0.261 224 G C -0.206 174.682 174.900 -0.020 0.000 0.980 224 G CA 0.594 45.685 45.100 -0.014 0.000 0.632 224 G HN 0.444 nan 8.290 nan 0.000 0.533 225 Q N -0.042 119.712 119.800 -0.077 0.000 2.282 225 Q HA 0.616 4.977 4.340 0.035 0.000 0.260 225 Q C 1.173 177.141 176.000 -0.052 0.000 0.964 225 Q CA 0.037 55.786 55.803 -0.090 0.000 0.880 225 Q CB 1.410 29.940 28.738 -0.347 0.000 1.286 225 Q HN 0.363 nan 8.270 nan 0.000 0.445 226 G N 1.460 110.277 108.800 0.028 0.000 2.662 226 G HA2 0.099 4.080 3.960 0.035 0.000 0.212 226 G HA3 0.099 4.080 3.960 0.035 0.000 0.212 226 G C 0.656 175.609 174.900 0.089 0.000 1.141 226 G CA 0.425 45.553 45.100 0.047 0.000 0.797 226 G HN 0.589 nan 8.290 nan 0.000 0.531 227 G N -0.390 108.518 108.800 0.180 0.000 2.621 227 G HA2 0.542 4.523 3.960 0.035 0.000 0.271 227 G HA3 0.542 4.523 3.960 0.035 0.000 0.271 227 G C -0.441 174.652 174.900 0.322 0.000 1.236 227 G CA -0.510 44.778 45.100 0.313 0.000 0.958 227 G HN 0.165 nan 8.290 nan 0.000 0.512 228 R N -0.957 119.809 120.500 0.442 0.000 2.707 228 R HA 0.371 4.732 4.340 0.035 0.000 0.272 228 R C -1.050 175.491 176.300 0.402 0.000 1.011 228 R CA -0.712 55.623 56.100 0.393 0.000 0.893 228 R CB 1.954 32.400 30.300 0.244 0.000 1.233 228 R HN 0.519 nan 8.270 nan 0.000 0.464 229 M N 1.451 121.212 119.600 0.268 0.000 2.125 229 M HA 0.322 4.823 4.480 0.035 0.000 0.321 229 M C -0.201 175.918 176.300 -0.302 0.000 0.983 229 M CA -0.405 54.816 55.300 -0.132 0.000 0.934 229 M CB 2.275 34.701 32.600 -0.289 0.000 1.542 229 M HN 0.388 nan 8.290 nan 0.000 0.424 230 E N 3.480 123.455 120.200 -0.374 0.000 2.146 230 E HA 0.417 4.788 4.350 0.035 0.000 0.282 230 E C -1.645 174.590 176.600 -0.608 0.000 0.989 230 E CA -0.364 55.863 56.400 -0.288 0.000 0.799 230 E CB 0.951 30.654 29.700 0.004 0.000 1.088 230 E HN 0.428 nan 8.360 nan 0.000 0.397 231 F N 1.917 121.599 119.950 -0.447 0.000 2.425 231 F HA 0.388 4.934 4.527 0.032 0.000 0.331 231 F C 0.401 175.715 175.800 -0.809 0.000 1.085 231 F CA -0.373 57.166 58.000 -0.769 0.000 1.028 231 F CB 2.103 40.368 39.000 -1.225 0.000 1.177 231 F HN 0.278 nan 8.300 nan 0.000 0.487 232 S N 2.121 117.337 115.700 -0.806 0.000 2.634 232 S HA 0.600 5.091 4.470 0.035 0.000 0.296 232 S C -1.545 172.597 174.600 -0.764 0.000 1.104 232 S CA -0.774 56.925 58.200 -0.834 0.000 0.920 232 S CB 2.079 64.606 63.200 -1.122 0.000 1.111 232 S HN 0.677 nan 8.310 nan 0.000 0.493 233 W N 0.093 121.145 121.300 -0.414 0.000 3.029 233 W HA 0.805 5.486 4.660 0.034 0.000 0.339 233 W C -1.218 175.472 176.519 0.285 0.000 1.198 233 W CA -0.731 56.636 57.345 0.036 0.000 1.148 233 W CB 0.911 30.514 29.460 0.239 0.000 1.451 233 W HN 0.635 nan 8.180 nan 0.000 0.564 234 T N 1.186 116.119 114.554 0.633 0.000 2.843 234 T HA 0.528 4.899 4.350 0.035 0.000 0.302 234 T C -1.593 173.404 174.700 0.494 0.000 1.232 234 T CA -0.687 61.632 62.100 0.365 0.000 1.009 234 T CB 1.668 70.728 68.868 0.320 0.000 1.254 234 T HN 0.447 nan 8.240 nan 0.000 0.504 235 L N 3.510 124.946 121.223 0.354 0.000 2.265 235 L HA 0.540 4.901 4.340 0.035 0.000 0.289 235 L C -0.654 176.334 176.870 0.197 0.000 1.033 235 L CA -0.929 54.096 54.840 0.310 0.000 0.814 235 L CB 1.324 43.558 42.059 0.292 0.000 1.203 235 L HN 0.497 nan 8.230 nan 0.000 0.423 236 L N 4.629 125.961 121.223 0.182 0.000 2.265 236 L HA 0.304 4.665 4.340 0.035 0.000 0.288 236 L C 0.356 177.271 176.870 0.075 0.000 1.058 236 L CA 0.005 54.918 54.840 0.121 0.000 0.809 236 L CB 0.742 42.888 42.059 0.145 0.000 1.179 236 L HN 0.438 nan 8.230 nan 0.000 0.429 237 E N 1.976 122.205 120.200 0.048 0.000 2.392 237 E HA 0.131 4.502 4.350 0.035 0.000 0.259 237 E C -0.084 176.481 176.600 -0.058 0.000 1.108 237 E CA -0.003 56.406 56.400 0.016 0.000 0.916 237 E CB 0.416 30.140 29.700 0.039 0.000 0.989 237 E HN 0.718 nan 8.360 nan 0.000 0.432 238 T N -1.334 113.132 114.554 -0.146 0.000 2.905 238 T HA -0.053 4.318 4.350 0.035 0.000 0.299 238 T C 0.269 174.787 174.700 -0.303 0.000 1.024 238 T CA 0.018 61.846 62.100 -0.453 0.000 1.151 238 T CB -0.270 68.231 68.868 -0.613 0.000 0.987 238 T HN 0.767 nan 8.240 nan 0.000 0.535 239 W N -0.750 120.530 121.300 -0.034 0.000 2.303 239 W HA -0.192 4.489 4.660 0.035 0.000 0.267 239 W C 0.162 176.647 176.519 -0.058 0.000 1.054 239 W CA 0.362 57.674 57.345 -0.054 0.000 0.501 239 W CB -1.960 27.478 29.460 -0.036 0.000 2.076 239 W HN 0.783 nan 8.180 nan 0.000 1.317 240 D N 0.285 120.730 120.400 0.075 0.000 2.340 240 D HA 0.547 5.208 4.640 0.035 0.000 0.251 240 D C -0.176 176.114 176.300 -0.016 0.000 1.080 240 D CA -0.259 53.765 54.000 0.039 0.000 0.971 240 D CB 1.451 42.269 40.800 0.030 0.000 1.137 240 D HN -0.194 nan 8.370 nan 0.000 0.475 241 V N 2.788 122.690 119.914 -0.019 0.000 2.581 241 V HA 0.411 4.552 4.120 0.035 0.000 0.303 241 V C 0.085 176.155 176.094 -0.040 0.000 1.041 241 V CA -0.890 61.385 62.300 -0.040 0.000 0.907 241 V CB 1.689 33.490 31.823 -0.037 0.000 0.994 241 V HN 0.493 nan 8.190 nan 0.000 0.442 242 I N 3.877 124.433 120.570 -0.023 0.000 2.377 242 I HA 0.517 4.708 4.170 0.035 0.000 0.293 242 I C -0.482 175.542 176.117 -0.156 0.000 0.987 242 I CA -0.224 61.000 61.300 -0.126 0.000 1.185 242 I CB 1.357 39.292 38.000 -0.109 0.000 1.341 242 I HN 0.707 nan 8.210 nan 0.000 0.455 243 N N 6.594 125.122 118.700 -0.287 0.000 2.372 243 N HA 0.475 5.236 4.740 0.035 0.000 0.285 243 N C -1.638 173.658 175.510 -0.357 0.000 1.008 243 N CA -0.361 52.576 53.050 -0.188 0.000 0.880 243 N CB 1.323 39.755 38.487 -0.092 0.000 1.239 243 N HN 0.316 nan 8.380 nan 0.000 0.484 244 F N 0.934 120.878 119.950 -0.010 0.000 2.443 244 F HA 0.438 4.986 4.527 0.035 0.000 0.335 244 F C 0.476 176.311 175.800 0.058 0.000 1.104 244 F CA -0.581 57.416 58.000 -0.005 0.000 1.013 244 F CB 1.553 40.596 39.000 0.071 0.000 1.136 244 F HN 0.319 nan 8.300 nan 0.000 0.470 245 E N 1.800 122.124 120.200 0.207 0.000 2.291 245 E HA 0.529 4.900 4.350 0.035 0.000 0.276 245 E C -1.767 174.873 176.600 0.068 0.000 0.896 245 E CA -0.431 56.071 56.400 0.170 0.000 0.774 245 E CB 1.914 31.730 29.700 0.192 0.000 1.227 245 E HN 0.544 nan 8.360 nan 0.000 0.413 246 S N 1.649 117.320 115.700 -0.048 0.000 2.533 246 S HA 0.300 4.791 4.470 0.035 0.000 0.271 246 S C -0.082 174.381 174.600 -0.229 0.000 1.143 246 S CA -0.184 57.860 58.200 -0.261 0.000 0.891 246 S CB 1.497 64.618 63.200 -0.133 0.000 1.105 246 S HN 0.586 nan 8.310 nan 0.000 0.468 247 T N 0.312 114.550 114.554 -0.527 0.000 3.145 247 T HA 0.610 4.981 4.350 0.035 0.000 0.255 247 T C 0.730 175.150 174.700 -0.467 0.000 1.039 247 T CA 0.224 62.188 62.100 -0.227 0.000 0.928 247 T CB -0.092 68.630 68.868 -0.243 0.000 1.029 247 T HN 1.378 nan 8.240 nan 0.000 0.554 248 G N 0.689 109.076 108.800 -0.689 0.000 2.352 248 G HA2 0.323 4.304 3.960 0.035 0.000 0.303 248 G HA3 0.323 4.304 3.960 0.035 0.000 0.303 248 G C -0.313 174.036 174.900 -0.919 0.000 1.593 248 G CA -0.397 43.971 45.100 -1.221 0.000 0.963 248 G HN 0.032 nan 8.290 nan 0.000 0.685 249 N N -2.169 115.748 118.700 -1.304 0.000 2.984 249 N HA -0.174 4.587 4.740 0.035 0.000 0.227 249 N C 0.438 175.716 175.510 -0.385 0.000 0.903 249 N CA 0.891 53.376 53.050 -0.940 0.000 0.995 249 N CB -0.661 37.421 38.487 -0.675 0.000 1.065 249 N HN 0.953 nan 8.380 nan 0.000 0.585 250 L N 2.763 123.822 121.223 -0.274 0.000 2.410 250 L HA 0.313 4.674 4.340 0.035 0.000 0.273 250 L C 0.026 176.836 176.870 -0.101 0.000 1.152 250 L CA 0.185 54.946 54.840 -0.132 0.000 0.855 250 L CB 0.411 42.395 42.059 -0.124 0.000 1.129 250 L HN 0.007 nan 8.230 nan 0.000 0.463 251 I N 6.292 126.819 120.570 -0.071 0.000 2.337 251 I HA 0.386 4.576 4.170 0.035 0.000 0.285 251 I C 0.457 176.620 176.117 0.077 0.000 1.041 251 I CA -0.384 60.906 61.300 -0.018 0.000 1.199 251 I CB 0.336 38.311 38.000 -0.041 0.000 1.370 251 I HN 0.761 nan 8.210 nan 0.000 0.470 252 A N 9.613 132.421 122.820 -0.020 0.000 2.302 252 A HA 0.775 5.116 4.320 0.035 0.000 0.285 252 A C -2.397 175.210 177.584 0.037 0.000 1.105 252 A CA -1.212 50.766 52.037 -0.098 0.000 0.816 252 A CB 0.129 19.002 19.000 -0.212 0.000 1.067 252 A HN 0.411 nan 8.150 nan 0.000 0.489 253 P HA 0.210 nan 4.420 nan 0.000 0.278 253 P C 0.017 177.323 177.300 0.009 0.000 1.238 253 P CA -0.060 63.081 63.100 0.067 0.000 0.794 253 P CB 1.134 32.893 31.700 0.099 0.000 0.955 254 E N 1.279 121.484 120.200 0.007 0.000 2.307 254 E HA 0.018 4.389 4.350 0.035 0.000 0.195 254 E C -0.398 175.936 176.600 -0.443 0.000 0.975 254 E CA 0.278 56.559 56.400 -0.197 0.000 0.878 254 E CB 0.126 29.686 29.700 -0.233 0.000 0.845 254 E HN 0.433 nan 8.360 nan 0.000 0.488 255 Y N -1.002 119.187 120.300 -0.186 0.000 2.587 255 Y HA 0.668 5.238 4.550 0.034 0.000 0.337 255 Y C 0.585 176.212 175.900 -0.456 0.000 1.065 255 Y CA -0.619 57.266 58.100 -0.358 0.000 1.126 255 Y CB 2.152 40.339 38.460 -0.455 0.000 1.279 255 Y HN -0.036 nan 8.280 nan 0.000 0.489 256 G N 0.138 108.684 108.800 -0.424 0.000 2.730 256 G HA2 0.678 4.659 3.960 0.035 0.000 0.289 256 G HA3 0.678 4.659 3.960 0.035 0.000 0.289 256 G C -2.162 172.285 174.900 -0.755 0.000 1.341 256 G CA -0.786 44.054 45.100 -0.433 0.000 0.932 256 G HN 0.344 nan 8.290 nan 0.000 0.481 257 F N 0.557 120.429 119.950 -0.129 0.000 2.496 257 F HA 0.413 4.961 4.527 0.035 0.000 0.341 257 F C 0.528 176.116 175.800 -0.353 0.000 1.134 257 F CA -0.845 56.935 58.000 -0.367 0.000 0.968 257 F CB 2.166 40.869 39.000 -0.495 0.000 1.205 257 F HN 0.064 nan 8.300 nan 0.000 0.436 258 K N 4.312 124.582 120.400 -0.216 0.000 2.447 258 K HA 0.365 4.706 4.320 0.035 0.000 0.281 258 K C -0.555 175.915 176.600 -0.216 0.000 1.031 258 K CA 0.247 56.453 56.287 -0.136 0.000 1.019 258 K CB 1.009 33.480 32.500 -0.049 0.000 0.918 258 K HN 0.658 nan 8.250 nan 0.000 0.476 259 I N 1.324 121.855 120.570 -0.065 0.000 2.534 259 I HA 0.192 4.383 4.170 0.035 0.000 0.288 259 I C -1.273 174.864 176.117 0.033 0.000 1.077 259 I CA -0.311 60.988 61.300 -0.001 0.000 1.051 259 I CB 1.884 39.940 38.000 0.094 0.000 1.234 259 I HN 0.479 nan 8.210 nan 0.000 0.425 260 S N 6.828 122.546 115.700 0.029 0.000 2.473 260 S HA 0.547 5.038 4.470 0.035 0.000 0.307 260 S C -0.774 173.809 174.600 -0.028 0.000 1.094 260 S CA -0.768 57.441 58.200 0.016 0.000 1.070 260 S CB 1.861 65.082 63.200 0.034 0.000 1.019 260 S HN 0.497 nan 8.310 nan 0.000 0.480 261 K N 1.189 121.573 120.400 -0.027 0.000 2.156 261 K HA 0.539 4.879 4.320 0.035 0.000 0.250 261 K C -0.140 176.424 176.600 -0.059 0.000 0.955 261 K CA -0.788 55.464 56.287 -0.059 0.000 0.855 261 K CB 1.249 33.730 32.500 -0.031 0.000 1.101 261 K HN 0.309 nan 8.250 nan 0.000 0.434 262 R N 0.254 120.700 120.500 -0.090 0.000 2.661 262 R HA 0.239 4.600 4.340 0.035 0.000 0.429 262 R C -0.805 175.427 176.300 -0.114 0.000 1.044 262 R CA 0.274 56.322 56.100 -0.088 0.000 1.065 262 R CB 0.697 30.940 30.300 -0.095 0.000 1.377 262 R HN 0.927 nan 8.270 nan 0.000 0.600 263 G N -1.036 107.705 108.800 -0.099 0.000 2.371 263 G HA2 -0.030 3.951 3.960 0.035 0.000 0.663 263 G HA3 -0.030 3.951 3.960 0.035 0.000 0.663 263 G C -1.275 173.556 174.900 -0.114 0.000 1.311 263 G CA -0.634 44.399 45.100 -0.111 0.000 0.985 263 G HN 0.089 nan 8.290 nan 0.000 0.566 264 S N -1.103 114.543 115.700 -0.090 0.000 2.568 264 S HA 0.922 5.412 4.470 0.035 0.000 0.302 264 S C 0.417 175.016 174.600 -0.002 0.000 1.082 264 S CA 0.374 58.508 58.200 -0.111 0.000 1.009 264 S CB 1.901 65.033 63.200 -0.114 0.000 1.069 264 S HN 1.272 nan 8.310 nan 0.000 0.500 265 S N 0.481 116.173 115.700 -0.013 0.000 4.199 265 S HA 0.939 5.430 4.470 0.035 0.000 0.257 265 S C -0.204 174.430 174.600 0.057 0.000 1.079 265 S CA 0.103 58.400 58.200 0.163 0.000 1.498 265 S CB 0.912 64.234 63.200 0.204 0.000 1.260 265 S HN 1.014 nan 8.310 nan 0.000 0.749 266 G N 0.142 108.981 108.800 0.066 0.000 2.600 266 G HA2 0.575 4.556 3.960 0.035 0.000 0.293 266 G HA3 0.575 4.556 3.960 0.035 0.000 0.293 266 G C -1.898 173.014 174.900 0.020 0.000 1.408 266 G CA -0.727 44.380 45.100 0.011 0.000 0.782 266 G HN 0.655 nan 8.290 nan 0.000 0.482 267 I N 0.940 121.490 120.570 -0.034 0.000 2.353 267 I HA 0.441 4.632 4.170 0.035 0.000 0.293 267 I C 0.130 176.226 176.117 -0.035 0.000 0.992 267 I CA -0.470 60.797 61.300 -0.055 0.000 1.268 267 I CB 1.830 39.761 38.000 -0.116 0.000 1.387 267 I HN 0.413 nan 8.210 nan 0.000 0.478 268 M N 6.743 126.339 119.600 -0.006 0.000 2.294 268 M HA 0.407 4.908 4.480 0.035 0.000 0.335 268 M C -1.312 174.952 176.300 -0.060 0.000 1.079 268 M CA -0.487 54.800 55.300 -0.021 0.000 0.982 268 M CB 1.088 33.717 32.600 0.048 0.000 1.651 268 M HN 0.397 nan 8.290 nan 0.000 0.437 269 K N 3.472 123.828 120.400 -0.073 0.000 2.292 269 K HA 0.476 4.817 4.320 0.035 0.000 0.270 269 K C -0.838 175.712 176.600 -0.082 0.000 1.062 269 K CA -0.350 55.893 56.287 -0.073 0.000 0.916 269 K CB 1.646 34.114 32.500 -0.054 0.000 1.166 269 K HN 0.700 nan 8.250 nan 0.000 0.458 270 T N 0.418 114.922 114.554 -0.083 0.000 2.853 270 T HA 0.137 4.508 4.350 0.035 0.000 0.311 270 T C 0.057 174.713 174.700 -0.073 0.000 1.307 270 T CA -0.590 61.460 62.100 -0.084 0.000 1.019 270 T CB 1.377 70.186 68.868 -0.097 0.000 1.264 270 T HN 0.468 nan 8.240 nan 0.000 0.497 271 E N 1.138 121.301 120.200 -0.061 0.000 2.299 271 E HA 0.091 4.462 4.350 0.035 0.000 0.193 271 E C 0.402 176.967 176.600 -0.058 0.000 0.998 271 E CA 0.467 56.834 56.400 -0.055 0.000 0.851 271 E CB 0.200 29.877 29.700 -0.039 0.000 0.795 271 E HN 0.498 nan 8.360 nan 0.000 0.492 272 K N 1.411 121.776 120.400 -0.058 0.000 2.440 272 K HA 0.029 4.369 4.320 0.035 0.000 0.270 272 K C 0.581 177.143 176.600 -0.064 0.000 0.980 272 K CA 0.547 56.802 56.287 -0.052 0.000 0.953 272 K CB 0.413 32.884 32.500 -0.049 0.000 0.925 272 K HN 0.051 nan 8.250 nan 0.000 0.497 273 T N -1.177 113.343 114.554 -0.057 0.000 2.930 273 T HA 0.339 4.710 4.350 0.035 0.000 0.290 273 T C -0.443 174.223 174.700 -0.058 0.000 1.052 273 T CA -1.120 60.937 62.100 -0.071 0.000 1.017 273 T CB 1.068 69.894 68.868 -0.069 0.000 1.137 273 T HN 0.336 nan 8.240 nan 0.000 0.511 274 L N 1.861 123.041 121.223 -0.072 0.000 2.513 274 L HA 0.331 4.692 4.340 0.035 0.000 0.272 274 L C 0.455 177.304 176.870 -0.034 0.000 1.187 274 L CA 0.647 55.454 54.840 -0.055 0.000 0.895 274 L CB -0.390 41.623 42.059 -0.078 0.000 1.147 274 L HN 0.658 nan 8.230 nan 0.000 0.483 275 E N 2.865 123.055 120.200 -0.017 0.000 2.601 275 E HA 0.221 4.592 4.350 0.035 0.000 0.250 275 E C -0.633 175.965 176.600 -0.005 0.000 1.099 275 E CA -0.672 55.723 56.400 -0.010 0.000 0.968 275 E CB 1.036 30.734 29.700 -0.003 0.000 1.290 275 E HN 0.533 nan 8.360 nan 0.000 0.505 276 N N 0.642 119.341 118.700 -0.002 0.000 3.105 276 N HA 0.182 4.943 4.740 0.035 0.000 0.256 276 N C -1.222 174.292 175.510 0.005 0.000 1.174 276 N CA -0.188 52.863 53.050 0.001 0.000 1.030 276 N CB -0.769 37.717 38.487 -0.000 0.000 1.305 276 N HN 0.391 nan 8.380 nan 0.000 0.509 277 c N -0.531 118.075 118.600 0.010 0.000 3.291 277 c HA 0.755 5.346 4.570 0.035 0.000 0.316 277 c C -0.450 173.651 174.090 0.017 0.000 1.391 277 c CA -1.025 55.311 56.329 0.011 0.000 1.394 277 c CB 1.209 43.725 42.510 0.010 0.000 1.744 277 c HN 0.412 nan 8.230 nan 0.000 0.461 278 E N -0.240 119.969 120.200 0.014 0.000 2.256 278 E HA 0.809 5.180 4.350 0.035 0.000 0.267 278 E C -0.754 175.851 176.600 0.007 0.000 0.892 278 E CA 0.126 56.536 56.400 0.017 0.000 0.775 278 E CB 2.223 31.931 29.700 0.014 0.000 1.207 278 E HN 0.964 nan 8.360 nan 0.000 0.420 279 T N 1.633 116.191 114.554 0.006 0.000 2.853 279 T HA 0.353 4.724 4.350 0.035 0.000 0.311 279 T C -0.326 174.363 174.700 -0.018 0.000 1.307 279 T CA -0.523 61.568 62.100 -0.016 0.000 1.019 279 T CB 1.056 69.902 68.868 -0.037 0.000 1.264 279 T HN 0.308 nan 8.240 nan 0.000 0.497 280 K N 0.488 120.866 120.400 -0.036 0.000 2.361 280 K HA 0.398 4.739 4.320 0.035 0.000 0.194 280 K C -0.058 176.489 176.600 -0.088 0.000 1.032 280 K CA 0.188 56.456 56.287 -0.032 0.000 1.048 280 K CB 0.376 32.858 32.500 -0.029 0.000 0.842 280 K HN 0.460 nan 8.250 nan 0.000 0.526 281 c N 0.904 119.428 118.600 -0.127 0.000 2.505 281 c HA 0.505 5.096 4.570 0.035 0.000 0.342 281 c C -1.648 172.316 174.090 -0.210 0.000 1.121 281 c CA -0.732 55.478 56.329 -0.199 0.000 1.306 281 c CB 0.432 42.817 42.510 -0.209 0.000 1.897 281 c HN 0.317 nan 8.230 nan 0.000 0.446 282 Q N 3.070 122.702 119.800 -0.279 0.000 2.309 282 Q HA 0.791 5.152 4.340 0.035 0.000 0.264 282 Q C -0.449 175.382 176.000 -0.283 0.000 1.008 282 Q CA 0.183 55.819 55.803 -0.278 0.000 0.853 282 Q CB 1.932 30.438 28.738 -0.387 0.000 1.314 282 Q HN 0.792 nan 8.270 nan 0.000 0.448 283 T N 4.608 119.013 114.554 -0.249 0.000 2.907 283 T HA 0.403 4.774 4.350 0.035 0.000 0.292 283 T C -2.165 172.348 174.700 -0.312 0.000 1.043 283 T CA -1.595 60.336 62.100 -0.283 0.000 1.003 283 T CB 1.563 70.272 68.868 -0.265 0.000 1.084 283 T HN 0.455 nan 8.240 nan 0.000 0.483 284 P HA 0.083 nan 4.420 nan 0.000 0.225 284 P C 0.993 178.106 177.300 -0.311 0.000 1.148 284 P CA 0.811 63.688 63.100 -0.371 0.000 0.779 284 P CB 0.146 31.530 31.700 -0.527 0.000 0.780 285 L N -3.259 117.736 121.223 -0.381 0.000 2.513 285 L HA 0.380 4.741 4.340 0.035 0.000 0.222 285 L C 1.110 177.725 176.870 -0.425 0.000 1.096 285 L CA 0.193 54.807 54.840 -0.376 0.000 0.857 285 L CB -0.253 41.521 42.059 -0.474 0.000 1.026 285 L HN 0.031 nan 8.230 nan 0.000 0.469 286 G N -0.363 108.217 108.800 -0.366 0.000 2.350 286 G HA2 0.379 4.360 3.960 0.035 0.000 0.304 286 G HA3 0.379 4.360 3.960 0.035 0.000 0.304 286 G C -1.621 173.213 174.900 -0.109 0.000 1.421 286 G CA -0.346 44.673 45.100 -0.134 0.000 0.934 286 G HN 0.041 nan 8.290 nan 0.000 0.632 287 A N -0.129 122.686 122.820 -0.009 0.000 2.354 287 A HA 0.755 5.096 4.320 0.035 0.000 0.269 287 A C 0.296 177.881 177.584 0.001 0.000 1.109 287 A CA -0.226 51.791 52.037 -0.033 0.000 0.800 287 A CB 0.188 19.175 19.000 -0.022 0.000 1.045 287 A HN 0.839 nan 8.150 nan 0.000 0.489 288 I N 2.010 122.545 120.570 -0.058 0.000 2.385 288 I HA 0.261 4.452 4.170 0.035 0.000 0.294 288 I C -0.024 176.058 176.117 -0.058 0.000 0.988 288 I CA -0.372 60.895 61.300 -0.054 0.000 1.265 288 I CB 1.601 39.517 38.000 -0.141 0.000 1.388 288 I HN 0.706 nan 8.210 nan 0.000 0.480 289 N N 3.972 122.651 118.700 -0.035 0.000 2.648 289 N HA 0.333 5.094 4.740 0.035 0.000 0.261 289 N C -1.220 174.272 175.510 -0.030 0.000 1.138 289 N CA -0.181 52.848 53.050 -0.035 0.000 0.804 289 N CB 1.250 39.724 38.487 -0.022 0.000 1.237 289 N HN 0.654 nan 8.380 nan 0.000 0.532 290 T N -0.251 114.278 114.554 -0.042 0.000 2.868 290 T HA 0.410 4.781 4.350 0.035 0.000 0.306 290 T C 0.772 175.443 174.700 -0.048 0.000 1.224 290 T CA -0.158 61.921 62.100 -0.036 0.000 1.012 290 T CB 0.959 69.810 68.868 -0.028 0.000 1.221 290 T HN 0.397 nan 8.240 nan 0.000 0.499 291 T N 0.907 115.434 114.554 -0.044 0.000 3.022 291 T HA 0.378 4.749 4.350 0.035 0.000 0.250 291 T C 1.069 175.723 174.700 -0.077 0.000 1.060 291 T CA -0.162 61.904 62.100 -0.057 0.000 1.013 291 T CB -0.382 68.460 68.868 -0.043 0.000 0.982 291 T HN 0.476 nan 8.240 nan 0.000 0.508 292 L N 1.884 123.071 121.223 -0.061 0.000 2.516 292 L HA 0.156 4.517 4.340 0.035 0.000 0.288 292 L C -1.275 175.497 176.870 -0.163 0.000 1.246 292 L CA -1.340 53.456 54.840 -0.073 0.000 0.844 292 L CB 0.216 42.269 42.059 -0.011 0.000 1.106 292 L HN 0.042 nan 8.230 nan 0.000 0.509 293 P HA 0.046 nan 4.420 nan 0.000 0.226 293 P C -0.514 176.270 177.300 -0.861 0.000 1.161 293 P CA 0.963 63.655 63.100 -0.680 0.000 0.804 293 P CB 0.337 31.437 31.700 -1.000 0.000 0.829 294 F N -0.407 119.513 119.950 -0.051 0.000 2.577 294 F HA 0.507 5.055 4.527 0.034 0.000 0.318 294 F C 0.778 176.613 175.800 0.059 0.000 1.065 294 F CA -1.010 56.962 58.000 -0.047 0.000 0.929 294 F CB 1.227 40.182 39.000 -0.074 0.000 1.237 294 F HN -0.087 nan 8.300 nan 0.000 0.468 295 H N 0.223 119.382 119.070 0.148 0.000 3.016 295 H HA 0.404 4.980 4.556 0.034 0.000 0.362 295 H C -1.491 173.889 175.328 0.087 0.000 1.233 295 H CA -0.981 55.136 56.048 0.114 0.000 1.124 295 H CB 1.948 31.778 29.762 0.112 0.000 1.850 295 H HN 0.593 nan 8.280 nan 0.000 0.549 296 N N 1.523 120.229 118.700 0.010 0.000 2.241 296 N HA 0.108 4.869 4.740 0.035 0.000 0.238 296 N C 0.404 176.094 175.510 0.300 0.000 1.244 296 N CA -0.279 52.717 53.050 -0.090 0.000 0.880 296 N CB -0.096 38.313 38.487 -0.128 0.000 1.179 296 N HN 0.566 nan 8.380 nan 0.000 0.513 297 I N -0.230 120.647 120.570 0.511 0.000 2.202 297 I HA -0.073 4.118 4.170 0.035 0.000 0.242 297 I C 0.469 176.821 176.117 0.392 0.000 1.091 297 I CA 1.224 62.782 61.300 0.430 0.000 1.368 297 I CB -0.109 38.124 38.000 0.389 0.000 1.058 297 I HN 0.308 nan 8.210 nan 0.000 0.410 298 H N -1.377 117.839 119.070 0.243 0.000 3.114 298 H HA 0.123 4.699 4.556 0.034 0.000 0.325 298 H C -2.324 172.683 175.328 -0.536 0.000 1.206 298 H CA -0.985 55.002 56.048 -0.101 0.000 1.316 298 H CB 2.094 31.806 29.762 -0.083 0.000 1.981 298 H HN -0.270 nan 8.280 nan 0.000 0.527 299 P HA 0.033 nan 4.420 nan 0.000 0.220 299 P C 0.631 177.800 177.300 -0.219 0.000 1.152 299 P CA 0.697 63.286 63.100 -0.852 0.000 0.812 299 P CB 0.571 31.902 31.700 -0.616 0.000 0.792 300 L N 1.125 122.406 121.223 0.097 0.000 2.399 300 L HA 0.200 4.561 4.340 0.035 0.000 0.257 300 L C 0.750 177.588 176.870 -0.053 0.000 1.236 300 L CA -0.397 54.469 54.840 0.043 0.000 1.144 300 L CB -0.858 41.251 42.059 0.083 0.000 1.379 300 L HN 0.044 nan 8.230 nan 0.000 0.414 301 T N -1.046 113.452 114.554 -0.094 0.000 2.912 301 T HA 0.756 5.127 4.350 0.035 0.000 0.280 301 T C -0.125 174.429 174.700 -0.243 0.000 0.989 301 T CA -0.697 61.299 62.100 -0.172 0.000 0.995 301 T CB 2.367 71.140 68.868 -0.157 0.000 1.077 301 T HN 0.205 nan 8.240 nan 0.000 0.531 302 I N 0.796 121.160 120.570 -0.343 0.000 2.548 302 I HA 0.625 4.816 4.170 0.035 0.000 0.287 302 I C 0.517 176.300 176.117 -0.556 0.000 1.103 302 I CA -0.484 60.538 61.300 -0.464 0.000 1.049 302 I CB 1.418 39.132 38.000 -0.478 0.000 1.232 302 I HN 1.223 nan 8.210 nan 0.000 0.429 303 G N 5.150 113.452 108.800 -0.830 0.000 2.260 303 G HA2 -0.016 3.965 3.960 0.035 0.000 0.250 303 G HA3 -0.016 3.965 3.960 0.035 0.000 0.250 303 G C -1.397 173.178 174.900 -0.543 0.000 1.340 303 G CA -0.841 43.832 45.100 -0.711 0.000 1.056 303 G HN 0.535 nan 8.290 nan 0.000 0.471 304 E N 0.145 120.210 120.200 -0.224 0.000 2.042 304 E HA 0.514 4.885 4.350 0.035 0.000 0.260 304 E C -0.439 176.067 176.600 -0.156 0.000 0.975 304 E CA -0.320 55.999 56.400 -0.136 0.000 0.799 304 E CB 0.768 30.451 29.700 -0.028 0.000 1.131 304 E HN 0.603 nan 8.360 nan 0.000 0.423 305 c N 3.686 122.178 118.600 -0.179 0.000 2.454 305 c HA 0.521 5.111 4.570 0.035 0.000 0.336 305 c C -1.935 172.073 174.090 -0.136 0.000 1.189 305 c CA -1.848 54.373 56.329 -0.180 0.000 1.877 305 c CB 0.785 43.180 42.510 -0.191 0.000 2.348 305 c HN 0.569 nan 8.230 nan 0.000 0.508 306 P HA 0.116 nan 4.420 nan 0.000 0.271 306 P C -0.751 176.563 177.300 0.024 0.000 1.244 306 P CA -0.131 62.922 63.100 -0.078 0.000 0.793 306 P CB 0.391 32.103 31.700 0.019 0.000 0.984 307 K N 1.232 121.527 120.400 -0.174 0.000 2.297 307 K HA 0.157 4.498 4.320 0.035 0.000 0.286 307 K C -0.345 176.271 176.600 0.027 0.000 1.053 307 K CA -0.241 55.918 56.287 -0.213 0.000 0.940 307 K CB -0.153 31.857 32.500 -0.816 0.000 1.019 307 K HN 0.458 nan 8.250 nan 0.000 0.475 308 Y N 3.187 123.409 120.300 -0.130 0.000 2.377 308 Y HA 0.213 4.784 4.550 0.035 0.000 0.330 308 Y C 0.029 175.876 175.900 -0.089 0.000 1.108 308 Y CA -0.340 57.570 58.100 -0.316 0.000 1.308 308 Y CB 0.543 38.850 38.460 -0.256 0.000 1.216 308 Y HN 0.324 nan 8.280 nan 0.000 0.518 309 V N 3.203 122.703 119.914 -0.690 0.000 3.102 309 V HA 0.513 4.654 4.120 0.035 0.000 0.312 309 V C 0.137 175.845 176.094 -0.644 0.000 1.135 309 V CA -1.259 60.758 62.300 -0.471 0.000 1.022 309 V CB 2.304 33.960 31.823 -0.278 0.000 1.056 309 V HN 0.747 nan 8.190 nan 0.000 0.436 310 K N 0.783 120.975 120.400 -0.346 0.000 2.487 310 K HA 0.170 4.511 4.320 0.035 0.000 0.192 310 K C 0.845 177.335 176.600 -0.182 0.000 1.027 310 K CA 0.733 56.869 56.287 -0.251 0.000 1.054 310 K CB 0.111 32.541 32.500 -0.116 0.000 0.824 310 K HN 0.933 nan 8.250 nan 0.000 0.510 311 S N 1.019 116.606 115.700 -0.187 0.000 2.632 311 S HA 0.081 4.572 4.470 0.035 0.000 0.267 311 S C 0.284 174.825 174.600 -0.098 0.000 1.276 311 S CA -0.678 57.447 58.200 -0.125 0.000 0.998 311 S CB 1.139 64.263 63.200 -0.126 0.000 0.953 311 S HN 0.146 nan 8.310 nan 0.000 0.547 312 D N -1.044 119.321 120.400 -0.059 0.000 2.433 312 D HA 0.185 4.846 4.640 0.035 0.000 0.211 312 D C 0.332 176.621 176.300 -0.019 0.000 1.114 312 D CA -0.188 53.794 54.000 -0.031 0.000 0.837 312 D CB 0.048 40.838 40.800 -0.017 0.000 0.984 312 D HN 0.536 nan 8.370 nan 0.000 0.505 313 R N 0.453 120.935 120.500 -0.030 0.000 2.603 313 R HA 0.378 4.739 4.340 0.035 0.000 0.280 313 R C -1.958 174.326 176.300 -0.026 0.000 1.185 313 R CA -0.467 55.623 56.100 -0.017 0.000 1.039 313 R CB 0.756 31.048 30.300 -0.014 0.000 1.247 313 R HN 0.009 nan 8.270 nan 0.000 0.413 314 L N 5.339 126.558 121.223 -0.007 0.000 2.470 314 L HA 0.416 4.777 4.340 0.035 0.000 0.253 314 L C -0.888 175.996 176.870 0.023 0.000 1.163 314 L CA -0.808 54.029 54.840 -0.005 0.000 0.932 314 L CB 1.864 43.922 42.059 -0.003 0.000 1.213 314 L HN 0.237 nan 8.230 nan 0.000 0.485 315 V N 3.330 123.253 119.914 0.015 0.000 2.350 315 V HA 0.358 4.499 4.120 0.035 0.000 0.276 315 V C 0.386 176.498 176.094 0.030 0.000 1.028 315 V CA -0.372 61.945 62.300 0.028 0.000 0.860 315 V CB 1.928 33.765 31.823 0.022 0.000 0.990 315 V HN 0.471 nan 8.190 nan 0.000 0.453 316 L N 4.329 125.579 121.223 0.045 0.000 2.305 316 L HA 0.574 4.935 4.340 0.035 0.000 0.281 316 L C 0.882 177.787 176.870 0.058 0.000 1.085 316 L CA -0.257 54.612 54.840 0.048 0.000 0.813 316 L CB 1.342 43.435 42.059 0.057 0.000 1.157 316 L HN 0.759 nan 8.230 nan 0.000 0.436 317 A N 2.108 124.960 122.820 0.053 0.000 2.440 317 A HA 0.397 4.738 4.320 0.035 0.000 0.251 317 A C 0.883 178.530 177.584 0.105 0.000 1.089 317 A CA 0.201 52.279 52.037 0.068 0.000 0.779 317 A CB 0.353 19.384 19.000 0.052 0.000 1.022 317 A HN 0.901 nan 8.150 nan 0.000 0.492 318 T N 0.420 115.062 114.554 0.147 0.000 3.075 318 T HA 0.369 4.740 4.350 0.035 0.000 0.251 318 T C 1.103 175.921 174.700 0.198 0.000 0.979 318 T CA 0.594 62.823 62.100 0.215 0.000 1.033 318 T CB -0.547 68.476 68.868 0.258 0.000 1.104 318 T HN 1.013 nan 8.240 nan 0.000 0.473 319 G N 2.195 111.083 108.800 0.146 0.000 2.563 319 G HA2 0.633 4.614 3.960 0.035 0.000 0.283 319 G HA3 0.633 4.614 3.960 0.035 0.000 0.283 319 G C -0.004 174.585 174.900 -0.519 0.000 1.309 319 G CA -0.893 44.095 45.100 -0.187 0.000 1.022 319 G HN 0.704 nan 8.290 nan 0.000 0.501 320 L N -2.110 118.617 121.223 -0.827 0.000 2.569 320 L HA 0.668 5.028 4.340 0.035 0.000 0.247 320 L C 0.886 177.574 176.870 -0.303 0.000 1.135 320 L CA -1.259 53.175 54.840 -0.677 0.000 0.812 320 L CB 0.598 42.189 42.059 -0.779 0.000 1.431 320 L HN 0.434 nan 8.230 nan 0.000 0.499 321 R N 1.257 121.616 120.500 -0.235 0.000 2.489 321 R HA 0.024 4.385 4.340 0.035 0.000 0.287 321 R C -0.528 175.692 176.300 -0.133 0.000 1.053 321 R CA -0.157 55.849 56.100 -0.157 0.000 1.036 321 R CB 0.223 30.435 30.300 -0.147 0.000 0.966 321 R HN 0.713 nan 8.270 nan 0.000 0.432 322 N N 3.668 122.305 118.700 -0.104 0.000 2.415 322 N HA 0.111 4.872 4.740 0.035 0.000 0.246 322 N C -1.321 174.157 175.510 -0.053 0.000 1.078 322 N CA -0.286 52.710 53.050 -0.091 0.000 0.942 322 N CB 1.149 39.571 38.487 -0.109 0.000 1.140 322 N HN 0.330 nan 8.380 nan 0.000 0.501 323 V N 5.614 125.522 119.914 -0.010 0.000 2.225 323 V HA 0.356 4.497 4.120 0.035 0.000 0.264 323 V C -2.055 174.024 176.094 -0.026 0.000 1.067 323 V CA -1.660 60.642 62.300 0.003 0.000 0.903 323 V CB 0.386 32.251 31.823 0.069 0.000 1.136 323 V HN 0.561 nan 8.190 nan 0.000 0.456 324 P HA 0.201 nan 4.420 nan 0.000 0.268 324 P C -0.325 176.957 177.300 -0.030 0.000 1.208 324 P CA 0.341 63.412 63.100 -0.049 0.000 0.777 324 P CB 0.790 32.462 31.700 -0.045 0.000 0.875 331 L N -0.375 120.792 121.223 -0.093 0.000 2.187 331 L HA 0.001 4.362 4.340 0.035 0.000 0.213 331 L C 2.022 178.608 176.870 -0.474 0.000 1.100 331 L CA 1.411 56.061 54.840 -0.316 0.000 0.765 331 L CB -0.243 41.531 42.059 -0.475 0.000 0.904 331 L HN 0.507 nan 8.230 nan 0.000 0.437 332 F N -1.141 118.781 119.950 -0.047 0.000 2.721 332 F HA 0.267 4.815 4.527 0.035 0.000 0.301 332 F C 1.796 177.587 175.800 -0.015 0.000 1.096 332 F CA 0.521 58.501 58.000 -0.034 0.000 1.308 332 F CB 0.233 39.201 39.000 -0.054 0.000 1.086 332 F HN 0.097 nan 8.300 nan 0.000 0.587 333 G N 0.395 109.231 108.800 0.060 0.000 2.162 333 G HA2 -0.330 3.651 3.960 0.035 0.000 0.260 333 G HA3 -0.330 3.651 3.960 0.035 0.000 0.260 333 G C 1.114 175.975 174.900 -0.065 0.000 0.976 333 G CA 0.517 45.644 45.100 0.046 0.000 0.655 333 G HN 0.559 nan 8.290 nan 0.000 0.533 334 A N -0.187 122.480 122.820 -0.255 0.000 1.896 334 A HA 0.649 4.989 4.320 0.035 0.000 0.213 334 A C 1.265 178.490 177.584 -0.599 0.000 1.306 334 A CA 0.798 52.374 52.037 -0.769 0.000 0.626 334 A CB -0.067 18.560 19.000 -0.622 0.000 0.994 334 A HN 0.756 nan 8.150 nan 0.000 0.475 335 I N 0.446 120.707 120.570 -0.516 0.000 2.752 335 I HA 0.127 4.318 4.170 0.035 0.000 0.289 335 I C 1.411 177.310 176.117 -0.364 0.000 1.197 335 I CA 0.684 61.587 61.300 -0.661 0.000 1.432 335 I CB 0.532 38.096 38.000 -0.727 0.000 1.359 335 I HN 0.631 nan 8.210 nan 0.000 0.571 336 A N 4.398 127.083 122.820 -0.224 0.000 2.774 336 A HA -0.213 4.127 4.320 0.035 0.000 0.290 336 A C 1.063 178.581 177.584 -0.109 0.000 1.484 336 A CA 1.315 53.293 52.037 -0.099 0.000 0.863 336 A CB -2.075 16.868 19.000 -0.096 0.000 0.989 336 A HN 1.047 nan 8.150 nan 0.000 0.554 337 G N -1.170 107.530 108.800 -0.167 0.000 3.110 337 G HA2 0.464 4.445 3.960 0.035 0.000 0.207 337 G HA3 0.464 4.445 3.960 0.035 0.000 0.207 337 G C 0.729 175.575 174.900 -0.090 0.000 1.841 337 G CA 0.287 45.311 45.100 -0.126 0.000 0.751 337 G HN 1.047 nan 8.290 nan 0.000 0.771 338 F N 0.360 120.256 119.950 -0.090 0.000 2.456 338 F HA 0.454 5.002 4.527 0.035 0.000 0.298 338 F C 0.832 176.573 175.800 -0.098 0.000 1.104 338 F CA -0.260 57.678 58.000 -0.104 0.000 1.435 338 F CB -0.191 38.720 39.000 -0.148 0.000 1.078 338 F HN -0.129 nan 8.300 nan 0.000 0.546 339 I N 2.317 122.557 120.570 -0.550 0.000 2.310 339 I HA 0.126 4.317 4.170 0.035 0.000 0.287 339 I C 0.723 176.778 176.117 -0.103 0.000 1.073 339 I CA -0.158 60.976 61.300 -0.276 0.000 1.216 339 I CB 0.855 38.652 38.000 -0.339 0.000 1.415 339 I HN 0.203 nan 8.210 nan 0.000 0.480 340 E N 4.093 124.261 120.200 -0.053 0.000 2.150 340 E HA -0.014 4.357 4.350 0.035 0.000 0.193 340 E C 1.044 177.646 176.600 0.003 0.000 0.985 340 E CA 0.381 56.768 56.400 -0.021 0.000 0.814 340 E CB 0.285 29.980 29.700 -0.009 0.000 0.752 340 E HN 0.761 nan 8.360 nan 0.000 0.466 341 G N -0.129 108.633 108.800 -0.063 0.000 2.672 341 G HA2 0.510 4.491 3.960 0.035 0.000 0.292 341 G HA3 0.510 4.491 3.960 0.035 0.000 0.292 341 G C -0.521 174.038 174.900 -0.568 0.000 1.375 341 G CA -0.314 44.713 45.100 -0.121 0.000 0.890 341 G HN 0.127 nan 8.290 nan 0.000 0.476 342 G N -1.313 107.175 108.800 -0.520 0.000 2.557 342 G HA2 0.500 4.481 3.960 0.035 0.000 0.292 342 G HA3 0.500 4.481 3.960 0.035 0.000 0.292 342 G C -1.080 173.593 174.900 -0.379 0.000 1.237 342 G CA -0.583 43.993 45.100 -0.874 0.000 0.978 342 G HN 0.410 nan 8.290 nan 0.000 0.498 343 W N 0.171 121.291 121.300 -0.299 0.000 2.318 343 W HA 0.403 5.084 4.660 0.035 0.000 0.315 343 W C 0.753 177.148 176.519 -0.206 0.000 1.033 343 W CA -1.202 56.028 57.345 -0.190 0.000 1.275 343 W CB 1.493 30.888 29.460 -0.108 0.000 1.250 343 W HN 0.643 nan 8.180 nan 0.000 0.421 344 Q N 2.065 121.882 119.800 0.029 0.000 2.291 344 Q HA -0.067 4.294 4.340 0.035 0.000 0.206 344 Q C 2.036 177.994 176.000 -0.070 0.000 0.976 344 Q CA 2.028 57.804 55.803 -0.044 0.000 0.875 344 Q CB -0.057 28.660 28.738 -0.035 0.000 0.927 344 Q HN 0.676 nan 8.270 nan 0.000 0.450 345 G N -0.762 107.920 108.800 -0.197 0.000 2.880 345 G HA2 0.009 3.990 3.960 0.035 0.000 0.209 345 G HA3 0.009 3.990 3.960 0.035 0.000 0.209 345 G C 0.296 174.796 174.900 -0.667 0.000 1.157 345 G CA -0.322 44.487 45.100 -0.485 0.000 0.779 345 G HN 0.319 nan 8.290 nan 0.000 0.539 346 M N 2.349 121.746 119.600 -0.339 0.000 2.206 346 M HA 0.318 4.819 4.480 0.035 0.000 0.353 346 M C 0.979 177.357 176.300 0.129 0.000 1.242 346 M CA -0.491 54.775 55.300 -0.057 0.000 1.179 346 M CB 1.223 33.977 32.600 0.257 0.000 1.374 346 M HN -0.025 nan 8.290 nan 0.000 0.427 347 V N 0.663 120.602 119.914 0.041 0.000 3.660 347 V HA 0.186 4.327 4.120 0.035 0.000 0.276 347 V C 0.601 176.660 176.094 -0.059 0.000 1.317 347 V CA 0.606 62.923 62.300 0.028 0.000 1.097 347 V CB -0.226 31.611 31.823 0.023 0.000 0.863 347 V HN 0.838 nan 8.190 nan 0.000 0.438 348 D N 0.436 120.819 120.400 -0.029 0.000 2.525 348 D HA 0.530 5.191 4.640 0.035 0.000 0.229 348 D C 0.633 176.883 176.300 -0.084 0.000 1.202 348 D CA 0.489 54.458 54.000 -0.052 0.000 0.828 348 D CB 0.441 41.244 40.800 0.006 0.000 1.008 348 D HN 0.710 nan 8.370 nan 0.000 0.493 349 G N -1.193 107.515 108.800 -0.154 0.000 2.328 349 G HA2 0.094 4.075 3.960 0.035 0.000 0.299 349 G HA3 0.094 4.075 3.960 0.035 0.000 0.299 349 G C -0.839 173.965 174.900 -0.161 0.000 1.435 349 G CA -0.874 44.110 45.100 -0.194 0.000 0.865 349 G HN -0.048 nan 8.290 nan 0.000 0.601 350 W N -0.292 120.798 121.300 -0.350 0.000 2.494 350 W HA 0.301 4.982 4.660 0.035 0.000 0.286 350 W C 0.237 176.510 176.519 -0.409 0.000 1.218 350 W CA 0.632 57.675 57.345 -0.503 0.000 1.313 350 W CB -0.300 28.602 29.460 -0.930 0.000 1.105 350 W HN 0.442 nan 8.180 nan 0.000 0.561 351 Y N -1.073 119.392 120.300 0.274 0.000 2.576 351 Y HA 0.758 5.329 4.550 0.035 0.000 0.346 351 Y C 0.697 176.638 175.900 0.068 0.000 1.018 351 Y CA -1.204 56.976 58.100 0.133 0.000 1.050 351 Y CB 1.111 39.611 38.460 0.066 0.000 1.280 351 Y HN -0.114 nan 8.280 nan 0.000 0.474 352 G N -0.186 108.691 108.800 0.129 0.000 2.356 352 G HA2 0.424 4.405 3.960 0.035 0.000 0.281 352 G HA3 0.424 4.405 3.960 0.035 0.000 0.281 352 G C -2.441 172.423 174.900 -0.060 0.000 1.246 352 G CA -0.989 44.087 45.100 -0.039 0.000 0.889 352 G HN 0.449 nan 8.290 nan 0.000 0.486 353 Y N -1.028 119.587 120.300 0.526 0.000 2.499 353 Y HA 0.681 5.252 4.550 0.035 0.000 0.347 353 Y C 0.885 177.037 175.900 0.419 0.000 0.987 353 Y CA -0.641 57.765 58.100 0.510 0.000 1.044 353 Y CB 2.347 41.000 38.460 0.322 0.000 1.245 353 Y HN 0.831 nan 8.280 nan 0.000 0.461 354 H N 1.076 120.314 119.070 0.280 0.000 2.276 354 H HA 0.117 4.694 4.556 0.035 0.000 0.324 354 H C -0.617 174.615 175.328 -0.161 0.000 1.093 354 H CA 1.691 57.544 56.048 -0.324 0.000 1.539 354 H CB 0.164 29.517 29.762 -0.681 0.000 1.479 354 H HN 0.812 nan 8.280 nan 0.000 0.582 355 H N -1.221 117.771 119.070 -0.131 0.000 4.350 355 H HA -0.106 4.471 4.556 0.035 0.000 0.297 355 H C -1.501 173.644 175.328 -0.305 0.000 0.694 355 H CA 0.252 56.222 56.048 -0.130 0.000 0.832 355 H CB -1.727 27.988 29.762 -0.079 0.000 1.174 355 H HN 0.393 nan 8.280 nan 0.000 0.323 356 S N 3.822 119.498 115.700 -0.040 0.000 2.473 356 S HA 0.678 5.169 4.470 0.035 0.000 0.307 356 S C -0.518 174.118 174.600 0.060 0.000 1.094 356 S CA -0.449 57.707 58.200 -0.074 0.000 1.070 356 S CB 1.123 64.331 63.200 0.015 0.000 1.019 356 S HN 0.810 nan 8.310 nan 0.000 0.480 357 N N 1.851 120.570 118.700 0.032 0.000 2.761 357 N HA 0.430 5.191 4.740 0.035 0.000 0.283 357 N C -0.208 175.309 175.510 0.010 0.000 1.377 357 N CA -0.634 52.445 53.050 0.049 0.000 0.791 357 N CB 1.771 40.319 38.487 0.101 0.000 1.540 357 N HN 0.537 nan 8.380 nan 0.000 0.539 358 D N 0.248 120.648 120.400 0.001 0.000 2.269 358 D HA -0.009 4.652 4.640 0.035 0.000 0.208 358 D C 0.453 176.752 176.300 -0.001 0.000 0.963 358 D CA 1.211 55.210 54.000 -0.002 0.000 0.864 358 D CB 0.299 41.096 40.800 -0.006 0.000 0.936 358 D HN 0.467 nan 8.370 nan 0.000 0.505 359 Q N -0.600 119.202 119.800 0.004 0.000 2.280 359 Q HA 0.387 4.747 4.340 0.035 0.000 0.201 359 Q C 0.973 176.978 176.000 0.009 0.000 0.890 359 Q CA 0.154 55.961 55.803 0.006 0.000 0.947 359 Q CB 1.290 30.032 28.738 0.005 0.000 1.081 359 Q HN 0.155 nan 8.270 nan 0.000 0.502 360 G N 0.417 109.216 108.800 -0.002 0.000 2.475 360 G HA2 -0.220 3.761 3.960 0.035 0.000 0.223 360 G HA3 -0.220 3.761 3.960 0.035 0.000 0.223 360 G C -0.321 174.511 174.900 -0.113 0.000 1.201 360 G CA -0.728 44.347 45.100 -0.042 0.000 0.962 360 G HN 0.391 nan 8.290 nan 0.000 0.586 361 S N -2.032 113.566 115.700 -0.170 0.000 3.769 361 S HA 0.404 4.895 4.470 0.035 0.000 0.656 361 S C 0.903 175.054 174.600 -0.748 0.000 1.960 361 S CA 1.742 59.730 58.200 -0.354 0.000 2.104 361 S CB -1.052 62.010 63.200 -0.230 0.000 0.328 361 S HN 2.963 nan 8.310 nan 0.000 1.640 362 G N -0.372 107.739 108.800 -1.149 0.000 2.313 362 G HA2 0.478 4.459 3.960 0.035 0.000 0.296 362 G HA3 0.478 4.459 3.960 0.035 0.000 0.296 362 G C -2.402 171.998 174.900 -0.833 0.000 1.356 362 G CA -0.718 43.941 45.100 -0.735 0.000 0.833 362 G HN 0.777 nan 8.290 nan 0.000 0.552 363 Y N -0.540 119.672 120.300 -0.146 0.000 2.545 363 Y HA 0.807 5.378 4.550 0.035 0.000 0.348 363 Y C 0.385 176.363 175.900 0.131 0.000 1.002 363 Y CA -0.006 58.098 58.100 0.008 0.000 1.039 363 Y CB 2.801 41.284 38.460 0.038 0.000 1.271 363 Y HN 1.266 nan 8.280 nan 0.000 0.467 364 A N 1.229 124.298 122.820 0.415 0.000 2.512 364 A HA 0.774 5.115 4.320 0.035 0.000 0.294 364 A C -1.535 176.303 177.584 0.424 0.000 1.054 364 A CA -0.350 51.898 52.037 0.351 0.000 0.756 364 A CB 0.391 19.565 19.000 0.291 0.000 1.293 364 A HN 0.969 nan 8.150 nan 0.000 0.395 365 A N 1.386 124.390 122.820 0.306 0.000 2.316 365 A HA 0.610 4.951 4.320 0.035 0.000 0.284 365 A C -0.089 177.671 177.584 0.293 0.000 1.115 365 A CA -0.120 52.079 52.037 0.269 0.000 0.812 365 A CB 0.297 19.388 19.000 0.151 0.000 1.064 365 A HN 0.876 nan 8.150 nan 0.000 0.489 366 D N 1.042 121.609 120.400 0.278 0.000 2.435 366 D HA 0.292 4.953 4.640 0.035 0.000 0.230 366 D C 0.933 177.353 176.300 0.200 0.000 1.215 366 D CA -0.035 54.150 54.000 0.309 0.000 0.947 366 D CB 0.423 41.383 40.800 0.266 0.000 1.048 366 D HN 0.413 nan 8.370 nan 0.000 0.512 367 K N 1.907 122.401 120.400 0.156 0.000 2.074 367 K HA -0.210 4.131 4.320 0.035 0.000 0.209 367 K C 1.623 178.279 176.600 0.093 0.000 1.048 367 K CA 1.190 57.530 56.287 0.090 0.000 0.926 367 K CB -0.027 32.513 32.500 0.067 0.000 0.713 367 K HN 0.532 nan 8.250 nan 0.000 0.444 368 E N -0.141 120.129 120.200 0.117 0.000 2.031 368 E HA -0.184 4.187 4.350 0.035 0.000 0.193 368 E C 1.893 178.575 176.600 0.138 0.000 0.994 368 E CA 1.596 58.062 56.400 0.110 0.000 0.800 368 E CB -0.004 29.760 29.700 0.107 0.000 0.752 368 E HN 0.177 nan 8.360 nan 0.000 0.447 369 S N -0.145 115.664 115.700 0.182 0.000 2.353 369 S HA -0.178 4.313 4.470 0.035 0.000 0.222 369 S C 2.056 176.857 174.600 0.334 0.000 1.035 369 S CA 1.713 60.063 58.200 0.252 0.000 1.025 369 S CB -0.563 62.820 63.200 0.305 0.000 0.902 369 S HN 0.380 nan 8.310 nan 0.000 0.440 370 T N 1.558 116.261 114.554 0.249 0.000 2.665 370 T HA -0.196 4.175 4.350 0.035 0.000 0.268 370 T C 1.996 176.733 174.700 0.062 0.000 1.035 370 T CA 1.820 63.968 62.100 0.081 0.000 1.151 370 T CB -0.418 68.395 68.868 -0.092 0.000 0.862 370 T HN 0.328 nan 8.240 nan 0.000 0.438 371 Q N 1.421 121.252 119.800 0.052 0.000 2.084 371 Q HA -0.051 4.310 4.340 0.035 0.000 0.202 371 Q C 2.138 178.200 176.000 0.102 0.000 0.978 371 Q CA 1.765 57.588 55.803 0.033 0.000 0.844 371 Q CB -0.297 28.457 28.738 0.027 0.000 0.898 371 Q HN 0.522 nan 8.270 nan 0.000 0.426 372 K N -0.828 119.664 120.400 0.154 0.000 2.097 372 K HA -0.096 4.245 4.320 0.035 0.000 0.205 372 K C 1.861 178.645 176.600 0.307 0.000 1.050 372 K CA 1.183 57.585 56.287 0.191 0.000 0.938 372 K CB -0.294 32.312 32.500 0.176 0.000 0.718 372 K HN 0.239 nan 8.250 nan 0.000 0.442 373 A N 0.649 123.704 122.820 0.393 0.000 1.877 373 A HA -0.098 4.243 4.320 0.035 0.000 0.216 373 A C 2.611 180.572 177.584 0.629 0.000 1.186 373 A CA 1.926 54.338 52.037 0.624 0.000 0.620 373 A CB -1.410 18.036 19.000 0.743 0.000 0.822 373 A HN 0.423 nan 8.150 nan 0.000 0.443 374 F N 0.213 120.399 119.950 0.393 0.000 2.126 374 F HA -0.201 4.347 4.527 0.035 0.000 0.299 374 F C 2.143 178.040 175.800 0.163 0.000 1.096 374 F CA 2.146 60.262 58.000 0.194 0.000 1.255 374 F CB -1.179 37.749 39.000 -0.121 0.000 0.997 374 F HN 0.366 nan 8.300 nan 0.000 0.479 375 D N 0.097 120.579 120.400 0.137 0.000 2.097 375 D HA -0.061 4.600 4.640 0.035 0.000 0.195 375 D C 2.574 178.923 176.300 0.081 0.000 0.989 375 D CA 1.638 55.693 54.000 0.092 0.000 0.827 375 D CB -1.184 39.665 40.800 0.081 0.000 0.966 375 D HN 0.414 nan 8.370 nan 0.000 0.456 376 G N 1.490 110.358 108.800 0.113 0.000 2.459 376 G HA2 -0.221 3.760 3.960 0.035 0.000 0.217 376 G HA3 -0.221 3.760 3.960 0.035 0.000 0.217 376 G C 1.611 176.462 174.900 -0.081 0.000 1.183 376 G CA 0.407 45.482 45.100 -0.041 0.000 0.776 376 G HN 0.171 nan 8.290 nan 0.000 0.552 377 I N 1.506 122.101 120.570 0.041 0.000 2.264 377 I HA -0.129 4.062 4.170 0.035 0.000 0.248 377 I C 2.899 179.053 176.117 0.063 0.000 1.111 377 I CA 1.545 62.885 61.300 0.068 0.000 1.382 377 I CB -1.599 36.561 38.000 0.266 0.000 1.060 377 I HN 0.122 nan 8.210 nan 0.000 0.418 378 T N 1.308 115.907 114.554 0.076 0.000 2.708 378 T HA -0.125 4.246 4.350 0.035 0.000 0.266 378 T C 1.774 176.484 174.700 0.016 0.000 1.037 378 T CA 1.289 63.416 62.100 0.046 0.000 1.146 378 T CB -0.229 68.661 68.868 0.038 0.000 0.865 378 T HN 0.276 nan 8.240 nan 0.000 0.435 379 N N 0.983 119.684 118.700 0.002 0.000 2.104 379 N HA -0.081 4.680 4.740 0.035 0.000 0.190 379 N C 1.831 177.327 175.510 -0.024 0.000 1.024 379 N CA 1.121 54.162 53.050 -0.014 0.000 0.853 379 N CB -0.267 38.205 38.487 -0.025 0.000 1.008 379 N HN 0.416 nan 8.380 nan 0.000 0.424 380 K N 0.918 121.293 120.400 -0.042 0.000 1.987 380 K HA -0.094 4.247 4.320 0.035 0.000 0.216 380 K C 1.953 178.546 176.600 -0.010 0.000 1.051 380 K CA 1.265 57.525 56.287 -0.045 0.000 0.942 380 K CB -0.308 32.148 32.500 -0.073 0.000 0.722 380 K HN -0.128 nan 8.250 nan 0.000 0.444 381 V N 2.001 121.919 119.914 0.007 0.000 2.282 381 V HA -0.311 3.829 4.120 0.035 0.000 0.249 381 V C 1.968 178.068 176.094 0.010 0.000 1.057 381 V CA 2.207 64.519 62.300 0.020 0.000 1.032 381 V CB -0.720 31.124 31.823 0.035 0.000 0.645 381 V HN 0.443 nan 8.190 nan 0.000 0.447 382 N N -0.014 118.688 118.700 0.004 0.000 2.223 382 N HA -0.117 4.644 4.740 0.035 0.000 0.185 382 N C 2.070 177.576 175.510 -0.007 0.000 1.016 382 N CA 1.592 54.640 53.050 -0.004 0.000 0.863 382 N CB -0.455 38.030 38.487 -0.003 0.000 0.983 382 N HN 0.412 nan 8.380 nan 0.000 0.429 383 S N 0.361 116.058 115.700 -0.005 0.000 2.353 383 S HA -0.066 4.425 4.470 0.035 0.000 0.222 383 S C 2.207 176.809 174.600 0.002 0.000 1.035 383 S CA 0.881 59.079 58.200 -0.003 0.000 1.025 383 S CB -0.364 62.833 63.200 -0.004 0.000 0.902 383 S HN 0.090 nan 8.310 nan 0.000 0.440 384 V N 1.807 121.728 119.914 0.011 0.000 2.469 384 V HA -0.164 3.977 4.120 0.035 0.000 0.251 384 V C 1.945 178.026 176.094 -0.020 0.000 1.064 384 V CA 1.498 63.812 62.300 0.024 0.000 1.066 384 V CB -0.642 31.212 31.823 0.052 0.000 0.667 384 V HN 0.441 nan 8.190 nan 0.000 0.461 385 I N -0.602 119.949 120.570 -0.033 0.000 2.339 385 I HA -0.124 4.067 4.170 0.035 0.000 0.245 385 I C 2.434 178.506 176.117 -0.075 0.000 1.096 385 I CA 1.249 62.507 61.300 -0.070 0.000 1.408 385 I CB -0.261 37.711 38.000 -0.047 0.000 1.092 385 I HN 0.282 nan 8.210 nan 0.000 0.423 386 E N 0.664 120.838 120.200 -0.044 0.000 2.216 386 E HA -0.125 4.246 4.350 0.035 0.000 0.192 386 E C 1.742 178.322 176.600 -0.034 0.000 0.988 386 E CA 0.531 56.908 56.400 -0.038 0.000 0.834 386 E CB 0.202 29.889 29.700 -0.022 0.000 0.772 386 E HN 0.187 nan 8.360 nan 0.000 0.479 387 K N 0.274 120.659 120.400 -0.025 0.000 2.432 387 K HA 0.013 4.353 4.320 0.035 0.000 0.196 387 K C 0.704 177.296 176.600 -0.014 0.000 1.038 387 K CA 0.172 56.455 56.287 -0.006 0.000 0.986 387 K CB -0.177 32.333 32.500 0.017 0.000 0.782 387 K HN 0.130 nan 8.250 nan 0.000 0.485 388 M N 2.083 121.644 119.600 -0.064 0.000 2.194 388 M HA 0.064 4.565 4.480 0.035 0.000 0.347 388 M C -0.507 175.737 176.300 -0.093 0.000 1.439 388 M CA -0.469 54.764 55.300 -0.111 0.000 1.131 388 M CB 0.190 32.637 32.600 -0.255 0.000 1.733 388 M HN -0.135 nan 8.290 nan 0.000 0.467 389 N N 2.853 121.520 118.700 -0.055 0.000 2.444 389 N HA 0.310 5.071 4.740 0.035 0.000 0.271 389 N C -1.269 174.198 175.510 -0.071 0.000 1.069 389 N CA -0.007 53.020 53.050 -0.039 0.000 0.965 389 N CB 0.905 39.395 38.487 0.006 0.000 1.092 389 N HN 0.739 nan 8.380 nan 0.000 0.476 390 T N 2.298 116.812 114.554 -0.067 0.000 2.823 390 T HA 0.414 4.785 4.350 0.035 0.000 0.279 390 T C -0.946 173.732 174.700 -0.036 0.000 0.998 390 T CA -0.452 61.601 62.100 -0.078 0.000 0.994 390 T CB 0.584 69.398 68.868 -0.091 0.000 0.960 390 T HN 0.532 nan 8.240 nan 0.000 0.448 391 Q N 2.334 122.113 119.800 -0.035 0.000 2.397 391 Q HA 0.441 4.802 4.340 0.035 0.000 0.275 391 Q C -1.240 174.775 176.000 0.024 0.000 1.090 391 Q CA -0.875 54.938 55.803 0.016 0.000 0.809 391 Q CB 2.446 31.196 28.738 0.021 0.000 1.362 391 Q HN 0.757 nan 8.270 nan 0.000 0.431 392 F N 2.797 122.723 119.950 -0.040 0.000 2.578 392 F HA 0.047 4.594 4.527 0.033 0.000 0.381 392 F C 0.070 175.849 175.800 -0.035 0.000 1.069 392 F CA 0.798 58.772 58.000 -0.044 0.000 1.231 392 F CB 0.334 39.312 39.000 -0.037 0.000 1.086 392 F HN 0.454 nan 8.300 nan 0.000 0.564 393 E N 4.713 124.602 120.200 -0.519 0.000 2.372 393 E HA 0.682 5.053 4.350 0.035 0.000 0.279 393 E C -2.119 174.242 176.600 -0.399 0.000 0.946 393 E CA -1.345 54.899 56.400 -0.259 0.000 0.769 393 E CB 1.508 31.134 29.700 -0.123 0.000 1.230 393 E HN 0.661 nan 8.360 nan 0.000 0.442 394 A N 2.985 125.706 122.820 -0.165 0.000 2.277 394 A HA 0.473 4.814 4.320 0.035 0.000 0.318 394 A C 0.487 178.033 177.584 -0.064 0.000 1.339 394 A CA -0.713 51.242 52.037 -0.136 0.000 0.875 394 A CB 0.950 19.931 19.000 -0.032 0.000 1.158 394 A HN 0.472 nan 8.150 nan 0.000 0.514 395 V N 2.955 122.822 119.914 -0.079 0.000 2.323 395 V HA -0.028 4.113 4.120 0.035 0.000 0.244 395 V C 1.842 177.936 176.094 -0.001 0.000 1.041 395 V CA 1.713 63.998 62.300 -0.025 0.000 1.025 395 V CB -0.976 30.828 31.823 -0.031 0.000 0.656 395 V HN 0.896 nan 8.190 nan 0.000 0.451 396 G N 1.549 110.336 108.800 -0.022 0.000 2.365 396 G HA2 0.359 4.340 3.960 0.035 0.000 0.249 396 G HA3 0.359 4.340 3.960 0.035 0.000 0.249 396 G C -0.278 174.600 174.900 -0.036 0.000 1.288 396 G CA -0.104 44.988 45.100 -0.014 0.000 0.887 396 G HN 0.173 nan 8.290 nan 0.000 0.524 397 K N 1.562 121.929 120.400 -0.054 0.000 2.350 397 K HA 0.432 4.773 4.320 0.035 0.000 0.241 397 K C -0.566 175.828 176.600 -0.343 0.000 0.994 397 K CA -0.852 55.308 56.287 -0.213 0.000 0.839 397 K CB 2.372 34.706 32.500 -0.277 0.000 1.244 397 K HN 0.452 nan 8.250 nan 0.000 0.443 398 E N 1.657 121.545 120.200 -0.521 0.000 2.133 398 E HA 0.418 4.789 4.350 0.035 0.000 0.274 398 E C -0.799 175.406 176.600 -0.658 0.000 0.930 398 E CA -0.449 55.691 56.400 -0.433 0.000 0.770 398 E CB 0.791 30.312 29.700 -0.299 0.000 1.104 398 E HN 0.276 nan 8.360 nan 0.000 0.403 399 F N 0.410 120.357 119.950 -0.005 0.000 2.551 399 F HA 0.241 4.781 4.527 0.022 0.000 0.316 399 F C 1.024 176.839 175.800 0.025 0.000 1.089 399 F CA -0.891 57.115 58.000 0.011 0.000 0.915 399 F CB 1.552 40.560 39.000 0.014 0.000 1.186 399 F HN 0.247 nan 8.300 nan 0.000 0.456 400 S N 0.389 116.225 115.700 0.226 0.000 2.641 400 S HA 0.142 4.633 4.470 0.035 0.000 0.261 400 S C 0.950 175.635 174.600 0.141 0.000 1.257 400 S CA -0.233 58.065 58.200 0.163 0.000 0.983 400 S CB 0.584 63.877 63.200 0.155 0.000 0.990 400 S HN 0.701 nan 8.310 nan 0.000 0.572 401 N N -0.340 118.426 118.700 0.110 0.000 2.364 401 N HA 0.018 4.779 4.740 0.035 0.000 0.183 401 N C 0.844 176.393 175.510 0.065 0.000 1.022 401 N CA 1.076 54.175 53.050 0.081 0.000 0.883 401 N CB -0.542 37.988 38.487 0.072 0.000 0.965 401 N HN 0.652 nan 8.380 nan 0.000 0.438 402 L N -0.087 121.180 121.223 0.073 0.000 2.791 402 L HA 0.276 4.637 4.340 0.035 0.000 0.239 402 L C -0.009 176.891 176.870 0.050 0.000 1.203 402 L CA 0.081 54.954 54.840 0.054 0.000 1.002 402 L CB 0.174 42.266 42.059 0.055 0.000 1.295 402 L HN 0.092 nan 8.230 nan 0.000 0.504 403 E N -0.681 119.554 120.200 0.058 0.000 2.989 403 E HA 0.116 4.487 4.350 0.035 0.000 0.207 403 E C 0.989 177.545 176.600 -0.074 0.000 0.989 403 E CA -0.257 56.160 56.400 0.027 0.000 1.186 403 E CB 0.651 30.434 29.700 0.138 0.000 1.141 403 E HN 0.110 nan 8.360 nan 0.000 0.454 404 R N 0.708 121.178 120.500 -0.051 0.000 2.081 404 R HA -0.045 4.316 4.340 0.035 0.000 0.235 404 R C 1.903 178.122 176.300 -0.135 0.000 1.131 404 R CA 1.398 57.450 56.100 -0.081 0.000 0.960 404 R CB -0.089 30.189 30.300 -0.037 0.000 0.856 404 R HN 0.125 nan 8.270 nan 0.000 0.436 405 R N -0.451 119.983 120.500 -0.111 0.000 2.092 405 R HA -0.087 4.274 4.340 0.035 0.000 0.231 405 R C 2.030 178.222 176.300 -0.180 0.000 1.119 405 R CA 1.174 57.206 56.100 -0.113 0.000 0.970 405 R CB -0.520 29.738 30.300 -0.070 0.000 0.864 405 R HN 0.104 nan 8.270 nan 0.000 0.440 406 L N 1.467 122.545 121.223 -0.242 0.000 2.056 406 L HA -0.144 4.217 4.340 0.035 0.000 0.207 406 L C 2.172 178.616 176.870 -0.710 0.000 1.078 406 L CA 1.844 56.470 54.840 -0.358 0.000 0.749 406 L CB -0.541 41.349 42.059 -0.282 0.000 0.901 406 L HN 0.156 nan 8.230 nan 0.000 0.433 407 E N -0.657 118.962 120.200 -0.968 0.000 2.085 407 E HA -0.317 4.054 4.350 0.035 0.000 0.194 407 E C 1.992 178.367 176.600 -0.374 0.000 0.994 407 E CA 1.524 57.343 56.400 -0.968 0.000 0.801 407 E CB -0.193 29.204 29.700 -0.505 0.000 0.743 407 E HN 0.624 nan 8.360 nan 0.000 0.453 408 N N -0.105 118.447 118.700 -0.247 0.000 2.244 408 N HA -0.165 4.596 4.740 0.035 0.000 0.183 408 N C 1.787 177.231 175.510 -0.110 0.000 1.016 408 N CA 0.747 53.718 53.050 -0.131 0.000 0.866 408 N CB -0.112 38.316 38.487 -0.098 0.000 0.980 408 N HN 0.202 nan 8.380 nan 0.000 0.430 409 L N 0.540 121.678 121.223 -0.141 0.000 2.109 409 L HA 0.023 4.384 4.340 0.035 0.000 0.207 409 L C 1.832 178.675 176.870 -0.045 0.000 1.086 409 L CA 1.589 56.378 54.840 -0.086 0.000 0.760 409 L CB -1.090 40.920 42.059 -0.082 0.000 0.910 409 L HN 0.261 nan 8.230 nan 0.000 0.437 410 N N -0.351 118.315 118.700 -0.057 0.000 2.120 410 N HA -0.270 4.491 4.740 0.035 0.000 0.188 410 N C 1.999 177.547 175.510 0.065 0.000 1.024 410 N CA 1.683 54.767 53.050 0.056 0.000 0.852 410 N CB -0.224 38.359 38.487 0.160 0.000 1.003 410 N HN 0.363 nan 8.380 nan 0.000 0.424 411 K N 0.582 120.995 120.400 0.022 0.000 2.057 411 K HA -0.163 4.178 4.320 0.035 0.000 0.206 411 K C 1.957 178.570 176.600 0.021 0.000 1.050 411 K CA 1.130 57.436 56.287 0.032 0.000 0.935 411 K CB -0.128 32.376 32.500 0.007 0.000 0.715 411 K HN 0.115 nan 8.250 nan 0.000 0.439 412 K N 0.642 121.037 120.400 -0.008 0.000 2.097 412 K HA -0.119 4.222 4.320 0.035 0.000 0.206 412 K C 2.209 178.786 176.600 -0.038 0.000 1.049 412 K CA 1.334 57.604 56.287 -0.028 0.000 0.933 412 K CB -0.055 32.418 32.500 -0.045 0.000 0.717 412 K HN 0.161 nan 8.250 nan 0.000 0.442 413 M N 0.395 119.989 119.600 -0.009 0.000 2.099 413 M HA -0.161 4.340 4.480 0.035 0.000 0.262 413 M C 1.498 177.847 176.300 0.082 0.000 1.067 413 M CA 1.614 56.908 55.300 -0.011 0.000 1.124 413 M CB -0.006 32.648 32.600 0.090 0.000 1.353 413 M HN 0.098 nan 8.290 nan 0.000 0.410 414 E N 0.890 121.186 120.200 0.161 0.000 2.051 414 E HA -0.201 4.170 4.350 0.035 0.000 0.192 414 E C 1.626 178.335 176.600 0.183 0.000 0.991 414 E CA 1.481 58.018 56.400 0.228 0.000 0.799 414 E CB -0.579 29.221 29.700 0.166 0.000 0.748 414 E HN 0.578 nan 8.360 nan 0.000 0.449 415 D N -0.044 120.411 120.400 0.091 0.000 2.144 415 D HA -0.103 4.558 4.640 0.035 0.000 0.199 415 D C 1.934 178.245 176.300 0.019 0.000 0.984 415 D CA 1.362 55.398 54.000 0.060 0.000 0.834 415 D CB -0.636 40.176 40.800 0.020 0.000 0.955 415 D HN 0.291 nan 8.370 nan 0.000 0.465 416 G N 0.081 108.841 108.800 -0.066 0.000 2.459 416 G HA2 -0.266 3.715 3.960 0.035 0.000 0.217 416 G HA3 -0.266 3.715 3.960 0.035 0.000 0.217 416 G C 1.396 176.184 174.900 -0.188 0.000 1.183 416 G CA 0.357 45.339 45.100 -0.196 0.000 0.776 416 G HN 0.168 nan 8.290 nan 0.000 0.552 417 F N 0.279 120.267 119.950 0.063 0.000 2.134 417 F HA 0.037 4.583 4.527 0.033 0.000 0.299 417 F C 2.444 178.365 175.800 0.203 0.000 1.097 417 F CA 0.740 58.810 58.000 0.117 0.000 1.264 417 F CB -0.861 38.283 39.000 0.241 0.000 1.001 417 F HN 0.109 nan 8.300 nan 0.000 0.479 418 L N 0.359 121.797 121.223 0.358 0.000 2.012 418 L HA -0.231 4.130 4.340 0.035 0.000 0.210 418 L C 1.920 178.896 176.870 0.175 0.000 1.073 418 L CA 1.979 56.989 54.840 0.283 0.000 0.748 418 L CB -0.951 41.240 42.059 0.219 0.000 0.891 418 L HN -0.007 nan 8.230 nan 0.000 0.431 419 D N -1.029 119.426 120.400 0.091 0.000 2.117 419 D HA -0.142 4.519 4.640 0.035 0.000 0.198 419 D C 2.354 178.676 176.300 0.038 0.000 0.982 419 D CA 1.500 55.520 54.000 0.032 0.000 0.828 419 D CB -0.271 40.507 40.800 -0.037 0.000 0.967 419 D HN 0.281 nan 8.370 nan 0.000 0.464 420 V N -0.110 119.802 119.914 -0.003 0.000 2.261 420 V HA -0.213 3.928 4.120 0.035 0.000 0.246 420 V C 2.137 178.208 176.094 -0.039 0.000 1.047 420 V CA 1.459 63.707 62.300 -0.087 0.000 1.015 420 V CB -0.582 31.099 31.823 -0.236 0.000 0.642 420 V HN 0.285 nan 8.190 nan 0.000 0.446 421 W N 0.062 121.444 121.300 0.136 0.000 2.388 421 W HA -0.143 4.537 4.660 0.033 0.000 0.294 421 W C 2.648 179.121 176.519 -0.076 0.000 1.212 421 W CA 1.376 58.777 57.345 0.093 0.000 1.271 421 W CB -0.636 28.925 29.460 0.168 0.000 1.126 421 W HN 0.138 nan 8.180 nan 0.000 0.535 422 T N -0.606 114.044 114.554 0.159 0.000 2.737 422 T HA -0.296 4.075 4.350 0.035 0.000 0.265 422 T C 1.345 176.049 174.700 0.007 0.000 1.038 422 T CA 1.509 63.609 62.100 -0.001 0.000 1.144 422 T CB -0.838 68.028 68.868 -0.002 0.000 0.866 422 T HN 0.125 nan 8.240 nan 0.000 0.434 423 Y N 2.553 122.821 120.300 -0.054 0.000 2.181 423 Y HA -0.126 4.445 4.550 0.035 0.000 0.288 423 Y C 2.281 178.147 175.900 -0.057 0.000 1.146 423 Y CA 1.151 59.216 58.100 -0.058 0.000 1.164 423 Y CB -0.370 38.058 38.460 -0.054 0.000 0.982 423 Y HN 0.130 nan 8.280 nan 0.000 0.515 424 N N -0.028 118.682 118.700 0.017 0.000 2.250 424 N HA -0.085 4.676 4.740 0.035 0.000 0.181 424 N C 1.975 177.440 175.510 -0.075 0.000 1.017 424 N CA 1.106 54.133 53.050 -0.039 0.000 0.866 424 N CB -0.501 38.016 38.487 0.050 0.000 0.985 424 N HN 0.457 nan 8.380 nan 0.000 0.429 425 A N 1.685 124.408 122.820 -0.162 0.000 1.883 425 A HA -0.158 4.183 4.320 0.035 0.000 0.217 425 A C 2.096 179.530 177.584 -0.250 0.000 1.186 425 A CA 1.383 53.184 52.037 -0.393 0.000 0.624 425 A CB -0.458 17.886 19.000 -1.094 0.000 0.822 425 A HN 0.309 nan 8.150 nan 0.000 0.444 426 E N -0.386 119.672 120.200 -0.237 0.000 2.072 426 E HA -0.079 4.292 4.350 0.035 0.000 0.190 426 E C 2.020 178.509 176.600 -0.186 0.000 0.982 426 E CA 0.896 57.182 56.400 -0.189 0.000 0.803 426 E CB -0.246 29.352 29.700 -0.170 0.000 0.755 426 E HN 0.595 nan 8.360 nan 0.000 0.453 427 L N 0.780 121.844 121.223 -0.266 0.000 2.083 427 L HA -0.181 4.180 4.340 0.035 0.000 0.209 427 L C 2.614 179.400 176.870 -0.139 0.000 1.083 427 L CA 0.450 55.138 54.840 -0.254 0.000 0.752 427 L CB -0.282 41.532 42.059 -0.408 0.000 0.899 427 L HN 0.195 nan 8.230 nan 0.000 0.433 428 L N -0.560 120.604 121.223 -0.100 0.000 2.012 428 L HA -0.199 4.162 4.340 0.035 0.000 0.210 428 L C 2.386 179.243 176.870 -0.022 0.000 1.073 428 L CA 1.665 56.487 54.840 -0.029 0.000 0.748 428 L CB -0.361 41.718 42.059 0.033 0.000 0.891 428 L HN -0.100 nan 8.230 nan 0.000 0.431 429 V N -0.074 119.819 119.914 -0.034 0.000 2.287 429 V HA -0.321 3.820 4.120 0.035 0.000 0.248 429 V C 2.546 178.624 176.094 -0.027 0.000 1.053 429 V CA 2.217 64.505 62.300 -0.019 0.000 1.027 429 V CB -0.564 31.242 31.823 -0.029 0.000 0.646 429 V HN 0.479 nan 8.190 nan 0.000 0.447 430 L N -1.289 119.903 121.223 -0.050 0.000 2.017 430 L HA -0.240 4.121 4.340 0.035 0.000 0.208 430 L C 2.569 179.418 176.870 -0.035 0.000 1.073 430 L CA 1.865 56.677 54.840 -0.047 0.000 0.745 430 L CB -0.582 41.437 42.059 -0.067 0.000 0.894 430 L HN 0.303 nan 8.230 nan 0.000 0.432 431 M N -0.730 118.846 119.600 -0.040 0.000 2.065 431 M HA -0.191 4.310 4.480 0.035 0.000 0.259 431 M C 2.269 178.560 176.300 -0.014 0.000 1.069 431 M CA 1.593 56.876 55.300 -0.028 0.000 1.110 431 M CB -0.444 32.138 32.600 -0.030 0.000 1.328 431 M HN 0.161 nan 8.290 nan 0.000 0.405 432 E N 0.337 120.531 120.200 -0.010 0.000 2.204 432 E HA -0.114 4.257 4.350 0.035 0.000 0.194 432 E C 1.595 178.195 176.600 0.000 0.000 0.989 432 E CA 0.913 57.310 56.400 -0.006 0.000 0.824 432 E CB -0.537 29.163 29.700 0.000 0.000 0.756 432 E HN 0.488 nan 8.360 nan 0.000 0.477 433 N N 0.973 119.674 118.700 0.002 0.000 2.270 433 N HA -0.138 4.623 4.740 0.035 0.000 0.181 433 N C 1.758 177.276 175.510 0.013 0.000 1.016 433 N CA 0.776 53.832 53.050 0.011 0.000 0.870 433 N CB -0.170 38.319 38.487 0.004 0.000 0.979 433 N HN 0.162 nan 8.380 nan 0.000 0.431 434 E N 1.251 121.453 120.200 0.004 0.000 2.051 434 E HA -0.040 4.331 4.350 0.035 0.000 0.192 434 E C 1.816 178.432 176.600 0.027 0.000 0.991 434 E CA 1.219 57.623 56.400 0.007 0.000 0.799 434 E CB 0.085 29.783 29.700 -0.003 0.000 0.748 434 E HN 0.263 nan 8.360 nan 0.000 0.449 435 R N -0.703 119.811 120.500 0.024 0.000 2.115 435 R HA -0.037 4.324 4.340 0.035 0.000 0.230 435 R C 2.387 178.722 176.300 0.059 0.000 1.111 435 R CA 1.538 57.662 56.100 0.040 0.000 0.976 435 R CB -0.455 29.852 30.300 0.012 0.000 0.870 435 R HN 0.178 nan 8.270 nan 0.000 0.445 436 T N 1.637 116.213 114.554 0.037 0.000 2.737 436 T HA -0.077 4.294 4.350 0.035 0.000 0.265 436 T C 1.736 176.510 174.700 0.123 0.000 1.038 436 T CA 0.915 63.046 62.100 0.052 0.000 1.144 436 T CB -0.100 68.795 68.868 0.045 0.000 0.866 436 T HN -0.025 nan 8.240 nan 0.000 0.434 437 L N 1.605 122.894 121.223 0.111 0.000 2.042 437 L HA -0.085 4.276 4.340 0.035 0.000 0.210 437 L C 2.194 179.119 176.870 0.091 0.000 1.076 437 L CA 1.697 56.601 54.840 0.106 0.000 0.749 437 L CB -0.853 41.226 42.059 0.033 0.000 0.893 437 L HN 0.222 nan 8.230 nan 0.000 0.432 438 D N -1.635 118.829 120.400 0.106 0.000 2.183 438 D HA -0.188 4.472 4.640 0.035 0.000 0.203 438 D C 2.082 178.470 176.300 0.147 0.000 0.969 438 D CA 0.709 54.809 54.000 0.167 0.000 0.842 438 D CB -0.120 40.802 40.800 0.204 0.000 0.957 438 D HN 0.229 nan 8.370 nan 0.000 0.484 439 F N 2.347 122.256 119.950 -0.067 0.000 2.065 439 F HA -0.276 4.272 4.527 0.035 0.000 0.298 439 F C 2.399 178.044 175.800 -0.257 0.000 1.112 439 F CA 1.740 59.625 58.000 -0.191 0.000 1.212 439 F CB -0.440 38.412 39.000 -0.246 0.000 0.975 439 F HN 0.056 nan 8.300 nan 0.000 0.476 440 H N -0.693 118.250 119.070 -0.212 0.000 2.352 440 H HA -0.163 4.414 4.556 0.035 0.000 0.299 440 H C 2.007 177.080 175.328 -0.426 0.000 1.097 440 H CA 1.738 57.585 56.048 -0.335 0.000 1.311 440 H CB -0.786 28.860 29.762 -0.192 0.000 1.377 440 H HN 0.333 nan 8.280 nan 0.000 0.504 441 D N 0.260 120.558 120.400 -0.170 0.000 2.123 441 D HA -0.140 4.521 4.640 0.035 0.000 0.196 441 D C 2.453 178.564 176.300 -0.316 0.000 0.992 441 D CA 1.514 55.396 54.000 -0.197 0.000 0.833 441 D CB -0.136 40.663 40.800 -0.003 0.000 0.954 441 D HN 0.222 nan 8.370 nan 0.000 0.455 442 S N -0.400 114.997 115.700 -0.505 0.000 2.368 442 S HA -0.149 4.342 4.470 0.035 0.000 0.225 442 S C 1.798 176.016 174.600 -0.636 0.000 1.030 442 S CA 1.247 58.897 58.200 -0.917 0.000 0.999 442 S CB -0.361 62.083 63.200 -1.259 0.000 0.844 442 S HN 0.218 nan 8.310 nan 0.000 0.459 443 N N 1.192 119.483 118.700 -0.681 0.000 2.149 443 N HA -0.061 4.700 4.740 0.035 0.000 0.188 443 N C 1.778 176.897 175.510 -0.652 0.000 1.019 443 N CA 1.394 54.025 53.050 -0.698 0.000 0.857 443 N CB -0.820 37.108 38.487 -0.932 0.000 0.997 443 N HN 0.329 nan 8.380 nan 0.000 0.426 444 V N 1.321 120.843 119.914 -0.654 0.000 2.323 444 V HA -0.187 3.954 4.120 0.035 0.000 0.244 444 V C 2.398 178.379 176.094 -0.188 0.000 1.041 444 V CA 1.461 63.499 62.300 -0.437 0.000 1.025 444 V CB -0.408 31.180 31.823 -0.392 0.000 0.656 444 V HN 0.258 nan 8.190 nan 0.000 0.451 445 K N 0.912 121.208 120.400 -0.174 0.000 2.147 445 K HA -0.176 4.165 4.320 0.035 0.000 0.205 445 K C 1.763 178.403 176.600 0.066 0.000 1.049 445 K CA 1.809 58.105 56.287 0.016 0.000 0.936 445 K CB -0.337 32.184 32.500 0.035 0.000 0.722 445 K HN 0.409 nan 8.250 nan 0.000 0.446 446 N N 0.253 118.907 118.700 -0.075 0.000 2.300 446 N HA -0.092 4.668 4.740 0.035 0.000 0.179 446 N C 1.445 176.967 175.510 0.021 0.000 1.016 446 N CA 0.901 53.929 53.050 -0.038 0.000 0.876 446 N CB -0.253 38.163 38.487 -0.120 0.000 0.979 446 N HN 0.175 nan 8.380 nan 0.000 0.432 447 L N 0.192 121.414 121.223 -0.002 0.000 2.056 447 L HA -0.102 4.259 4.340 0.035 0.000 0.207 447 L C 2.102 179.065 176.870 0.155 0.000 1.078 447 L CA 1.521 56.394 54.840 0.055 0.000 0.749 447 L CB -1.033 41.016 42.059 -0.016 0.000 0.901 447 L HN 0.176 nan 8.230 nan 0.000 0.433 448 Y N 0.143 120.498 120.300 0.091 0.000 2.181 448 Y HA -0.237 4.334 4.550 0.035 0.000 0.288 448 Y C 2.242 178.270 175.900 0.214 0.000 1.146 448 Y CA 2.062 60.294 58.100 0.219 0.000 1.164 448 Y CB -0.227 38.407 38.460 0.289 0.000 0.982 448 Y HN 0.295 nan 8.280 nan 0.000 0.515 449 D N 0.286 120.844 120.400 0.264 0.000 2.117 449 D HA -0.180 4.481 4.640 0.035 0.000 0.197 449 D C 2.012 178.319 176.300 0.011 0.000 0.987 449 D CA 1.308 55.384 54.000 0.128 0.000 0.829 449 D CB -0.238 40.655 40.800 0.156 0.000 0.961 449 D HN 0.354 nan 8.370 nan 0.000 0.460 450 K N 0.548 120.965 120.400 0.029 0.000 2.103 450 K HA -0.124 4.217 4.320 0.035 0.000 0.207 450 K C 2.049 178.613 176.600 -0.060 0.000 1.048 450 K CA 0.731 57.022 56.287 0.008 0.000 0.930 450 K CB 0.064 32.593 32.500 0.048 0.000 0.716 450 K HN -0.061 nan 8.250 nan 0.000 0.444 451 V N 0.714 120.555 119.914 -0.122 0.000 2.379 451 V HA -0.192 3.949 4.120 0.035 0.000 0.245 451 V C 2.373 178.125 176.094 -0.569 0.000 1.044 451 V CA 1.714 63.815 62.300 -0.333 0.000 1.036 451 V CB -0.471 31.112 31.823 -0.401 0.000 0.664 451 V HN 0.354 nan 8.190 nan 0.000 0.453 452 R N -0.453 119.756 120.500 -0.484 0.000 2.096 452 R HA -0.156 4.205 4.340 0.035 0.000 0.235 452 R C 2.192 178.393 176.300 -0.165 0.000 1.127 452 R CA 1.517 57.429 56.100 -0.313 0.000 0.968 452 R CB -0.110 30.155 30.300 -0.058 0.000 0.861 452 R HN 0.308 nan 8.270 nan 0.000 0.440 453 M N 0.271 119.803 119.600 -0.114 0.000 2.288 453 M HA -0.066 4.435 4.480 0.035 0.000 0.266 453 M C 1.943 178.212 176.300 -0.051 0.000 1.072 453 M CA 1.396 56.662 55.300 -0.058 0.000 1.132 453 M CB -0.671 31.915 32.600 -0.025 0.000 1.386 453 M HN 0.209 nan 8.290 nan 0.000 0.432 454 Q N -0.139 119.619 119.800 -0.071 0.000 1.994 454 Q HA -0.107 4.254 4.340 0.035 0.000 0.198 454 Q C 2.063 178.080 176.000 0.028 0.000 0.976 454 Q CA 1.052 56.864 55.803 0.014 0.000 0.828 454 Q CB -0.149 28.582 28.738 -0.013 0.000 0.894 454 Q HN 0.273 nan 8.270 nan 0.000 0.432 455 L N 0.316 121.399 121.223 -0.233 0.000 2.093 455 L HA -0.141 4.220 4.340 0.035 0.000 0.208 455 L C 1.179 178.115 176.870 0.109 0.000 1.085 455 L CA 1.270 55.967 54.840 -0.237 0.000 0.755 455 L CB -0.658 41.105 42.059 -0.495 0.000 0.904 455 L HN 0.210 nan 8.230 nan 0.000 0.435 456 R N 0.305 120.820 120.500 0.026 0.000 3.869 456 R HA -0.280 4.081 4.340 0.035 0.000 0.424 456 R C 1.232 177.642 176.300 0.183 0.000 0.241 456 R CA 1.938 58.075 56.100 0.061 0.000 1.351 456 R CB -2.059 28.189 30.300 -0.086 0.000 0.979 456 R HN 0.528 nan 8.270 nan 0.000 0.572 457 D N 1.035 121.607 120.400 0.287 0.000 2.340 457 D HA 0.053 4.714 4.640 0.035 0.000 0.217 457 D C 0.736 177.343 176.300 0.511 0.000 1.081 457 D CA 0.104 54.313 54.000 0.350 0.000 0.842 457 D CB -0.434 40.520 40.800 0.255 0.000 0.934 457 D HN 0.259 nan 8.370 nan 0.000 0.511 458 N N 0.225 119.272 118.700 0.579 0.000 2.550 458 N HA 0.012 4.773 4.740 0.035 0.000 0.186 458 N C 0.377 176.233 175.510 0.576 0.000 1.110 458 N CA 0.531 53.936 53.050 0.593 0.000 0.912 458 N CB 0.599 39.431 38.487 0.575 0.000 0.968 458 N HN 0.414 nan 8.380 nan 0.000 0.448 459 V N -3.563 116.544 119.914 0.321 0.000 3.114 459 V HA 0.476 4.617 4.120 0.035 0.000 0.308 459 V C -0.659 175.357 176.094 -0.130 0.000 1.168 459 V CA -1.278 60.960 62.300 -0.102 0.000 1.015 459 V CB 2.329 33.984 31.823 -0.280 0.000 1.050 459 V HN -0.259 nan 8.190 nan 0.000 0.433 460 K N 1.899 122.069 120.400 -0.384 0.000 2.297 460 K HA 0.340 4.681 4.320 0.035 0.000 0.286 460 K C -0.209 176.309 176.600 -0.136 0.000 1.053 460 K CA -0.097 56.065 56.287 -0.208 0.000 0.940 460 K CB 1.160 33.496 32.500 -0.272 0.000 1.019 460 K HN 0.888 nan 8.250 nan 0.000 0.475 461 E N 4.333 124.475 120.200 -0.096 0.000 1.996 461 E HA -0.006 4.365 4.350 0.035 0.000 0.280 461 E C 0.421 176.903 176.600 -0.197 0.000 1.092 461 E CA -0.371 55.883 56.400 -0.244 0.000 0.862 461 E CB 0.452 30.075 29.700 -0.129 0.000 1.066 461 E HN 0.422 nan 8.360 nan 0.000 0.396 462 L N 3.820 124.902 121.223 -0.236 0.000 2.027 462 L HA 0.086 4.447 4.340 0.035 0.000 0.206 462 L C 1.825 178.631 176.870 -0.106 0.000 1.074 462 L CA 2.090 56.849 54.840 -0.135 0.000 0.745 462 L CB -0.541 41.453 42.059 -0.109 0.000 0.898 462 L HN 0.912 nan 8.230 nan 0.000 0.433 463 G N -1.357 107.369 108.800 -0.124 0.000 2.205 463 G HA2 -0.215 3.766 3.960 0.035 0.000 0.180 463 G HA3 -0.215 3.766 3.960 0.035 0.000 0.180 463 G C 0.399 175.290 174.900 -0.014 0.000 1.004 463 G CA 0.288 45.315 45.100 -0.122 0.000 0.670 463 G HN 0.436 nan 8.290 nan 0.000 0.496 464 N N 0.081 118.806 118.700 0.041 0.000 2.291 464 N HA 0.464 5.225 4.740 0.035 0.000 0.244 464 N C 1.434 177.038 175.510 0.156 0.000 1.216 464 N CA 0.521 53.645 53.050 0.122 0.000 0.879 464 N CB 0.395 38.918 38.487 0.060 0.000 1.167 464 N HN 1.494 nan 8.380 nan 0.000 0.515 465 G N -0.777 108.148 108.800 0.208 0.000 2.213 465 G HA2 -0.261 3.720 3.960 0.035 0.000 0.236 465 G HA3 -0.261 3.720 3.960 0.035 0.000 0.236 465 G C -0.035 175.045 174.900 0.301 0.000 0.991 465 G CA 0.134 45.426 45.100 0.320 0.000 0.629 465 G HN 0.475 nan 8.290 nan 0.000 0.517 466 c N 0.463 119.114 118.600 0.085 0.000 2.364 466 c HA 0.806 5.396 4.570 0.035 0.000 0.356 466 c C 0.028 173.961 174.090 -0.261 0.000 1.201 466 c CA -0.514 55.844 56.329 0.049 0.000 2.227 466 c CB 0.215 42.758 42.510 0.055 0.000 2.387 466 c HN 0.296 nan 8.230 nan 0.000 0.546 467 F N 1.098 121.002 119.950 -0.076 0.000 2.493 467 F HA 0.344 4.892 4.527 0.035 0.000 0.329 467 F C 0.481 176.055 175.800 -0.377 0.000 1.126 467 F CA -0.376 57.462 58.000 -0.270 0.000 0.937 467 F CB 0.935 39.674 39.000 -0.433 0.000 1.146 467 F HN 0.526 nan 8.300 nan 0.000 0.442 468 E N 3.446 123.519 120.200 -0.213 0.000 2.167 468 E HA 0.239 4.610 4.350 0.035 0.000 0.284 468 E C -0.969 175.410 176.600 -0.368 0.000 1.016 468 E CA -0.598 55.661 56.400 -0.236 0.000 0.817 468 E CB 1.066 30.650 29.700 -0.193 0.000 1.080 468 E HN 0.341 nan 8.360 nan 0.000 0.397 469 F N 1.616 121.453 119.950 -0.189 0.000 2.471 469 F HA 0.019 4.566 4.527 0.035 0.000 0.353 469 F C 0.884 176.561 175.800 -0.204 0.000 1.113 469 F CA 0.039 57.891 58.000 -0.247 0.000 1.262 469 F CB 0.331 39.085 39.000 -0.410 0.000 1.146 469 F HN 0.546 nan 8.300 nan 0.000 0.578 470 Y N 1.000 121.444 120.300 0.240 0.000 2.495 470 Y HA 0.121 4.692 4.550 0.035 0.000 0.293 470 Y C -0.025 176.036 175.900 0.269 0.000 1.186 470 Y CA -0.222 58.007 58.100 0.215 0.000 1.266 470 Y CB -1.199 37.389 38.460 0.214 0.000 1.101 470 Y HN 0.546 nan 8.280 nan 0.000 0.517 471 H N -3.510 115.723 119.070 0.273 0.000 3.094 471 H HA 0.415 4.992 4.556 0.035 0.000 0.346 471 H C -1.034 174.315 175.328 0.035 0.000 1.238 471 H CA -1.515 54.628 56.048 0.158 0.000 1.209 471 H CB 0.676 30.543 29.762 0.175 0.000 1.911 471 H HN -0.361 nan 8.280 nan 0.000 0.540 472 K N 1.573 122.007 120.400 0.056 0.000 2.484 472 K HA 0.178 4.519 4.320 0.035 0.000 0.280 472 K C -0.559 175.924 176.600 -0.195 0.000 1.013 472 K CA -0.071 56.181 56.287 -0.059 0.000 1.029 472 K CB 0.558 33.079 32.500 0.034 0.000 0.902 472 K HN 0.675 nan 8.250 nan 0.000 0.481 473 c N 5.008 123.365 118.600 -0.406 0.000 2.455 473 c HA 0.195 4.786 4.570 0.035 0.000 0.321 473 c C -0.336 173.561 174.090 -0.323 0.000 1.102 473 c CA -0.929 55.062 56.329 -0.563 0.000 1.413 473 c CB -0.759 40.956 42.510 -1.325 0.000 1.952 473 c HN 0.898 nan 8.230 nan 0.000 0.428 474 D N 2.832 123.127 120.400 -0.175 0.000 2.414 474 D HA 0.162 4.823 4.640 0.035 0.000 0.259 474 D C 0.809 177.016 176.300 -0.156 0.000 1.269 474 D CA -0.222 53.708 54.000 -0.118 0.000 1.028 474 D CB 0.587 41.356 40.800 -0.051 0.000 1.093 474 D HN 0.372 nan 8.370 nan 0.000 0.545 475 D N -1.215 119.108 120.400 -0.128 0.000 2.178 475 D HA -0.124 4.537 4.640 0.035 0.000 0.201 475 D C 1.617 177.832 176.300 -0.142 0.000 0.980 475 D CA 1.011 54.910 54.000 -0.168 0.000 0.842 475 D CB -0.108 40.624 40.800 -0.113 0.000 0.948 475 D HN 0.473 nan 8.370 nan 0.000 0.472 476 E N -0.130 120.019 120.200 -0.085 0.000 2.072 476 E HA -0.111 4.260 4.350 0.035 0.000 0.191 476 E C 2.071 178.644 176.600 -0.046 0.000 0.985 476 E CA 0.595 56.964 56.400 -0.053 0.000 0.801 476 E CB -0.366 29.322 29.700 -0.020 0.000 0.750 476 E HN 0.310 nan 8.360 nan 0.000 0.452 477 c N -0.045 118.523 118.600 -0.054 0.000 2.466 477 c HA -0.008 4.583 4.570 0.035 0.000 0.278 477 c C 2.395 176.428 174.090 -0.095 0.000 1.288 477 c CA 0.534 56.837 56.329 -0.044 0.000 1.722 477 c CB -0.842 41.598 42.510 -0.117 0.000 2.017 477 c HN 0.388 nan 8.230 nan 0.000 0.488 478 M N 1.515 120.994 119.600 -0.201 0.000 2.195 478 M HA -0.138 4.363 4.480 0.035 0.000 0.260 478 M C 2.046 178.230 176.300 -0.192 0.000 1.066 478 M CA 1.378 56.543 55.300 -0.226 0.000 1.089 478 M CB -1.816 30.557 32.600 -0.377 0.000 1.377 478 M HN 0.643 nan 8.290 nan 0.000 0.411 479 N N 0.108 118.714 118.700 -0.157 0.000 2.171 479 N HA -0.109 4.652 4.740 0.035 0.000 0.184 479 N C 1.721 177.184 175.510 -0.079 0.000 1.021 479 N CA 1.690 54.664 53.050 -0.127 0.000 0.854 479 N CB 0.218 38.651 38.487 -0.089 0.000 0.994 479 N HN 0.415 nan 8.380 nan 0.000 0.426 480 S N 0.166 115.855 115.700 -0.019 0.000 2.383 480 S HA -0.082 4.409 4.470 0.035 0.000 0.229 480 S C 2.206 176.840 174.600 0.057 0.000 1.030 480 S CA 1.109 59.334 58.200 0.043 0.000 1.002 480 S CB -0.740 62.519 63.200 0.099 0.000 0.829 480 S HN 0.067 nan 8.310 nan 0.000 0.467 481 V N 2.158 122.090 119.914 0.031 0.000 2.237 481 V HA -0.156 3.985 4.120 0.035 0.000 0.245 481 V C 2.714 178.708 176.094 -0.167 0.000 1.046 481 V CA 2.223 64.494 62.300 -0.047 0.000 1.007 481 V CB -0.849 30.921 31.823 -0.089 0.000 0.638 481 V HN 0.428 nan 8.190 nan 0.000 0.445 482 K N 0.265 120.459 120.400 -0.344 0.000 2.160 482 K HA -0.243 4.098 4.320 0.035 0.000 0.206 482 K C 2.027 178.537 176.600 -0.151 0.000 1.047 482 K CA 1.918 57.891 56.287 -0.524 0.000 0.930 482 K CB -0.286 31.897 32.500 -0.528 0.000 0.720 482 K HN 0.431 nan 8.250 nan 0.000 0.450 483 N N -0.968 117.688 118.700 -0.074 0.000 2.290 483 N HA -0.046 4.715 4.740 0.035 0.000 0.179 483 N C 0.660 176.188 175.510 0.030 0.000 1.016 483 N CA 1.339 54.386 53.050 -0.004 0.000 0.871 483 N CB 0.582 39.070 38.487 0.001 0.000 0.987 483 N HN 0.221 nan 8.380 nan 0.000 0.431 484 G N -1.118 107.705 108.800 0.038 0.000 2.131 484 G HA2 -0.197 3.784 3.960 0.035 0.000 0.201 484 G HA3 -0.197 3.784 3.960 0.035 0.000 0.201 484 G C 0.233 175.177 174.900 0.073 0.000 1.000 484 G CA 0.624 45.759 45.100 0.058 0.000 0.680 484 G HN 0.638 nan 8.290 nan 0.000 0.514 485 T N -3.419 111.188 114.554 0.088 0.000 3.571 485 T HA 0.343 4.714 4.350 0.035 0.000 0.292 485 T C 1.071 175.845 174.700 0.122 0.000 0.994 485 T CA 0.531 62.682 62.100 0.086 0.000 0.996 485 T CB -0.043 68.855 68.868 0.050 0.000 1.185 485 T HN 0.828 nan 8.240 nan 0.000 0.482 486 Y N 2.697 123.027 120.300 0.051 0.000 2.151 486 Y HA -0.032 4.539 4.550 0.035 0.000 0.284 486 Y C 0.800 176.785 175.900 0.142 0.000 1.166 486 Y CA 2.187 60.336 58.100 0.082 0.000 1.163 486 Y CB -0.196 38.317 38.460 0.088 0.000 0.974 486 Y HN 0.526 nan 8.280 nan 0.000 0.511 487 D N -2.024 118.291 120.400 -0.141 0.000 3.293 487 D HA -0.276 4.385 4.640 0.035 0.000 0.252 487 D C 0.193 176.255 176.300 -0.397 0.000 1.073 487 D CA 0.861 54.735 54.000 -0.209 0.000 0.957 487 D CB -1.794 38.903 40.800 -0.171 0.000 0.987 487 D HN 0.578 nan 8.370 nan 0.000 0.422 488 Y N 2.461 122.617 120.300 -0.240 0.000 2.145 488 Y HA 0.030 4.601 4.550 0.035 0.000 0.286 488 Y C -1.027 174.847 175.900 -0.043 0.000 1.145 488 Y CA 2.105 60.180 58.100 -0.042 0.000 1.148 488 Y CB -0.672 37.898 38.460 0.182 0.000 0.981 488 Y HN 0.283 nan 8.280 nan 0.000 0.507 489 P HA -0.165 nan 4.420 nan 0.000 0.222 489 P C 1.072 178.229 177.300 -0.239 0.000 1.147 489 P CA 1.910 64.956 63.100 -0.090 0.000 0.790 489 P CB -0.168 31.543 31.700 0.019 0.000 0.780 490 K N -0.775 119.438 120.400 -0.312 0.000 2.097 490 K HA -0.144 4.197 4.320 0.035 0.000 0.205 490 K C 0.956 177.147 176.600 -0.681 0.000 1.050 490 K CA 1.396 57.385 56.287 -0.497 0.000 0.938 490 K CB -0.264 31.858 32.500 -0.630 0.000 0.718 490 K HN 0.155 nan 8.250 nan 0.000 0.442 491 Y N 0.125 120.153 120.300 -0.454 0.000 2.467 491 Y HA 0.171 4.742 4.550 0.035 0.000 0.250 491 Y C 1.782 177.419 175.900 -0.438 0.000 1.155 491 Y CA -0.204 57.584 58.100 -0.520 0.000 1.249 491 Y CB 0.354 38.203 38.460 -1.019 0.000 1.146 491 Y HN 0.191 nan 8.280 nan 0.000 0.524 492 E N 1.269 121.241 120.200 -0.379 0.000 2.097 492 E HA -0.167 4.203 4.350 0.035 0.000 0.196 492 E C 0.083 176.580 176.600 -0.171 0.000 1.000 492 E CA 0.920 57.077 56.400 -0.405 0.000 0.804 492 E CB 0.101 29.554 29.700 -0.412 0.000 0.740 492 E HN 0.243 nan 8.360 nan 0.000 0.454 493 E N 1.572 121.687 120.200 -0.141 0.000 2.081 493 E HA -0.001 4.370 4.350 0.035 0.000 0.270 493 E C -0.596 175.977 176.600 -0.046 0.000 1.180 493 E CA 0.467 56.819 56.400 -0.080 0.000 0.926 493 E CB 0.449 30.100 29.700 -0.082 0.000 1.035 493 E HN 0.351 nan 8.360 nan 0.000 0.418 494 E N 1.791 121.985 120.200 -0.009 0.000 6.955 494 E HA -0.057 4.314 4.350 0.035 0.000 0.195 494 E C -1.673 174.985 176.600 0.096 0.000 0.971 494 E CA -0.107 56.322 56.400 0.048 0.000 1.582 494 E CB -1.009 28.738 29.700 0.078 0.000 0.917 494 E HN 0.333 nan 8.360 nan 0.000 0.307 495 S N 2.405 118.129 115.700 0.041 0.000 2.542 495 S HA 0.405 4.896 4.470 0.035 0.000 0.276 495 S C 0.065 174.512 174.600 -0.254 0.000 1.148 495 S CA -0.374 57.818 58.200 -0.012 0.000 0.886 495 S CB 1.825 65.017 63.200 -0.014 0.000 1.109 495 S HN 0.613 nan 8.310 nan 0.000 0.458 496 K N 1.076 121.120 120.400 -0.593 0.000 10.248 496 K HA -0.372 3.969 4.320 0.035 0.000 0.479 496 K C 1.284 177.836 176.600 -0.080 0.000 0.461 496 K CA 1.650 57.670 56.287 -0.444 0.000 1.712 496 K CB -1.596 30.634 32.500 -0.450 0.000 0.800 496 K HN 0.695 nan 8.250 nan 0.000 1.182 497 A N 0.869 123.644 122.820 -0.075 0.000 1.997 497 A HA 0.650 4.991 4.320 0.035 0.000 0.198 497 A C 0.698 178.273 177.584 -0.016 0.000 1.449 497 A CA 0.758 52.786 52.037 -0.015 0.000 0.908 497 A CB 0.434 19.429 19.000 -0.008 0.000 0.984 497 A HN 0.619 nan 8.150 nan 0.000 0.487 498 A N 0.000 122.796 122.820 -0.040 0.000 2.254 498 A HA 0.000 4.341 4.320 0.035 0.000 0.244 498 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 498 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 498 A HN 0.000 nan 8.150 nan 0.000 0.486