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 1ppm_1_E DATA FIRST_RESID 1 DATA SEQUENCE AASGVATNTP TANDEEYITP VTIGGTTLNL NFDTGSADLW VFSTELPASQ DATA SEQUENCE QSGHSVYNPS ATGKELSGYT WSISYGDGSS ASGNVFTDSV TVGGVTAHGQ DATA SEQUENCE AVQAAQQISA QFQQDTNNDG LLGLAFSSIN TVQPQSQTTF FDTVKSSLAQ DATA SEQUENCE PLFAVALKHQ QPGVYDFGFI DSSKYTGSLT YTGVDNSQGF WSFNVDSYTA DATA SEQUENCE GSQSGDGFSG IADTGTTLLL LDDSVVSQYY SQVSGAQQDS NAGGYVFDcS DATA SEQUENCE TNLPDFSVSI SGYTATVPGS LINYGPSGDG STcLGGIQSN SGIGFSIFGD DATA SEQUENCE IFLKSQYVVF DSDGPQLGFA PQA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.611 177.584 0.045 0.000 1.274 1 A CA 0.000 52.059 52.037 0.038 0.000 0.836 1 A CB 0.000 19.027 19.000 0.045 0.000 0.831 2 A N 0.948 123.804 122.820 0.060 0.000 2.269 2 A HA 1.001 5.327 4.320 0.011 0.000 0.319 2 A C 0.452 178.112 177.584 0.125 0.000 1.110 2 A CA 0.231 52.313 52.037 0.074 0.000 0.847 2 A CB 0.724 19.761 19.000 0.062 0.000 1.161 2 A HN 2.627 nan 8.150 nan 0.000 0.497 3 S N -0.928 114.854 115.700 0.136 0.000 2.595 3 S HA 0.825 5.301 4.470 0.011 0.000 0.270 3 S C -0.535 174.197 174.600 0.220 0.000 1.145 3 S CA -0.031 58.307 58.200 0.231 0.000 0.825 3 S CB 1.045 64.321 63.200 0.126 0.000 1.107 3 S HN 2.425 nan 8.310 nan 0.000 0.461 4 G N -0.254 108.784 108.800 0.396 0.000 2.547 4 G HA2 0.582 4.548 3.960 0.011 0.000 0.291 4 G HA3 0.582 4.548 3.960 0.011 0.000 0.291 4 G C -2.094 173.127 174.900 0.536 0.000 1.471 4 G CA -0.399 44.911 45.100 0.349 0.000 0.798 4 G HN 1.325 nan 8.290 nan 0.000 0.504 5 V N 0.227 120.379 119.914 0.397 0.000 2.531 5 V HA 0.789 4.916 4.120 0.011 0.000 0.301 5 V C 0.233 176.506 176.094 0.298 0.000 1.034 5 V CA -0.446 62.088 62.300 0.391 0.000 0.865 5 V CB 1.364 33.385 31.823 0.330 0.000 0.995 5 V HN 1.432 nan 8.190 nan 0.000 0.424 6 A N 3.063 126.082 122.820 0.331 0.000 2.318 6 A HA 0.794 5.121 4.320 0.011 0.000 0.324 6 A C 0.018 177.695 177.584 0.155 0.000 1.170 6 A CA -0.473 51.695 52.037 0.218 0.000 0.810 6 A CB 1.124 20.273 19.000 0.247 0.000 1.198 6 A HN 0.695 nan 8.150 nan 0.000 0.484 7 T N 2.856 117.456 114.554 0.076 0.000 2.806 7 T HA 0.427 4.784 4.350 0.011 0.000 0.290 7 T C 0.219 174.927 174.700 0.014 0.000 0.966 7 T CA -0.304 61.825 62.100 0.049 0.000 1.060 7 T CB 0.367 69.256 68.868 0.035 0.000 0.927 7 T HN 0.858 nan 8.240 nan 0.000 0.485 8 N N 0.825 119.546 118.700 0.035 0.000 2.472 8 N HA 0.619 5.365 4.740 0.011 0.000 0.289 8 N C -0.845 174.716 175.510 0.086 0.000 1.156 8 N CA -0.768 52.314 53.050 0.054 0.000 0.940 8 N CB 1.683 40.252 38.487 0.136 0.000 1.200 8 N HN 0.418 nan 8.380 nan 0.000 0.511 9 T N 0.124 114.728 114.554 0.082 0.000 2.971 9 T HA 0.498 4.855 4.350 0.011 0.000 0.304 9 T C -3.039 171.615 174.700 -0.076 0.000 1.038 9 T CA -1.710 60.407 62.100 0.028 0.000 1.007 9 T CB 1.115 69.968 68.868 -0.025 0.000 1.055 9 T HN 0.517 nan 8.240 nan 0.000 0.451 10 P HA 0.269 nan 4.420 nan 0.000 0.275 10 P C 0.185 177.298 177.300 -0.311 0.000 1.228 10 P CA -0.178 62.566 63.100 -0.593 0.000 0.786 10 P CB 0.600 31.914 31.700 -0.644 0.000 0.927 11 T N -1.225 113.150 114.554 -0.298 0.000 2.833 11 T HA 0.550 4.907 4.350 0.011 0.000 0.292 11 T C 0.464 175.071 174.700 -0.155 0.000 1.031 11 T CA -0.740 61.262 62.100 -0.163 0.000 0.937 11 T CB -0.127 68.678 68.868 -0.105 0.000 1.256 11 T HN 0.466 nan 8.240 nan 0.000 0.551 12 A N 0.699 123.456 122.820 -0.105 0.000 2.567 12 A HA 0.260 4.587 4.320 0.011 0.000 0.240 12 A C 0.860 178.375 177.584 -0.116 0.000 1.053 12 A CA 0.374 52.350 52.037 -0.101 0.000 0.755 12 A CB -1.561 17.398 19.000 -0.067 0.000 0.978 12 A HN 1.040 nan 8.150 nan 0.000 0.507 13 N N 0.707 119.310 118.700 -0.162 0.000 2.713 13 N HA -0.191 4.555 4.740 0.011 0.000 0.251 13 N C -0.532 174.864 175.510 -0.191 0.000 1.117 13 N CA 0.980 53.869 53.050 -0.268 0.000 0.770 13 N CB -0.920 37.246 38.487 -0.536 0.000 1.137 13 N HN 0.811 nan 8.380 nan 0.000 0.566 14 D N -1.675 118.647 120.400 -0.130 0.000 2.800 14 D HA -0.199 4.447 4.640 0.011 0.000 0.232 14 D C 0.829 177.147 176.300 0.029 0.000 1.137 14 D CA 1.238 55.156 54.000 -0.137 0.000 0.718 14 D CB -1.182 39.688 40.800 0.116 0.000 1.084 14 D HN 0.705 nan 8.370 nan 0.000 0.432 15 E N 0.372 120.601 120.200 0.048 0.000 2.106 15 E HA -0.141 4.216 4.350 0.011 0.000 0.192 15 E C 0.844 177.518 176.600 0.124 0.000 0.984 15 E CA 1.252 57.764 56.400 0.186 0.000 0.806 15 E CB 0.403 30.192 29.700 0.150 0.000 0.750 15 E HN 0.690 nan 8.360 nan 0.000 0.458 16 E N -2.000 118.196 120.200 -0.007 0.000 2.445 16 E HA 0.229 4.586 4.350 0.011 0.000 0.279 16 E C -1.528 174.978 176.600 -0.157 0.000 1.018 16 E CA -0.901 55.540 56.400 0.069 0.000 0.816 16 E CB 0.699 30.462 29.700 0.105 0.000 1.356 16 E HN -0.073 nan 8.360 nan 0.000 0.462 17 Y N 0.699 121.047 120.300 0.079 0.000 2.341 17 Y HA 0.477 5.034 4.550 0.011 0.000 0.338 17 Y C 0.039 175.946 175.900 0.012 0.000 0.965 17 Y CA -0.817 57.314 58.100 0.051 0.000 1.108 17 Y CB 1.685 40.194 38.460 0.082 0.000 1.180 17 Y HN 0.527 nan 8.280 nan 0.000 0.458 18 I N -0.479 120.125 120.570 0.056 0.000 2.646 18 I HA 0.924 5.101 4.170 0.011 0.000 0.299 18 I C -0.824 175.231 176.117 -0.104 0.000 1.036 18 I CA -0.567 60.718 61.300 -0.025 0.000 1.074 18 I CB 2.573 40.553 38.000 -0.033 0.000 1.258 18 I HN 0.429 nan 8.210 nan 0.000 0.430 19 T N 4.247 118.665 114.554 -0.228 0.000 2.912 19 T HA 0.505 4.862 4.350 0.011 0.000 0.299 19 T C -2.848 171.739 174.700 -0.190 0.000 1.052 19 T CA -1.094 60.808 62.100 -0.329 0.000 0.996 19 T CB 1.994 70.282 68.868 -0.966 0.000 1.070 19 T HN 0.506 nan 8.240 nan 0.000 0.465 20 P HA 0.450 nan 4.420 nan 0.000 0.275 20 P C -1.140 176.130 177.300 -0.050 0.000 1.227 20 P CA -0.375 62.685 63.100 -0.067 0.000 0.781 20 P CB 0.731 32.401 31.700 -0.051 0.000 0.906 21 V N 2.838 122.719 119.914 -0.055 0.000 2.686 21 V HA 0.315 4.442 4.120 0.011 0.000 0.306 21 V C -0.026 176.007 176.094 -0.100 0.000 1.065 21 V CA -0.430 61.811 62.300 -0.099 0.000 0.894 21 V CB 2.263 34.005 31.823 -0.136 0.000 1.004 21 V HN 0.455 nan 8.190 nan 0.000 0.424 22 T N 6.095 120.587 114.554 -0.104 0.000 2.743 22 T HA 0.665 5.022 4.350 0.011 0.000 0.292 22 T C -0.262 174.382 174.700 -0.093 0.000 0.972 22 T CA -0.019 62.037 62.100 -0.073 0.000 0.967 22 T CB 0.454 69.294 68.868 -0.045 0.000 0.926 22 T HN 0.421 nan 8.240 nan 0.000 0.459 23 I N 2.276 122.799 120.570 -0.079 0.000 2.382 23 I HA 0.448 4.625 4.170 0.011 0.000 0.286 23 I C 1.077 177.207 176.117 0.022 0.000 1.002 23 I CA -0.681 60.556 61.300 -0.105 0.000 1.135 23 I CB 1.406 39.235 38.000 -0.286 0.000 1.288 23 I HN 0.868 nan 8.210 nan 0.000 0.448 24 G N 4.421 113.244 108.800 0.038 0.000 2.356 24 G HA2 -0.120 3.846 3.960 0.011 0.000 0.296 24 G HA3 -0.120 3.846 3.960 0.011 0.000 0.296 24 G C 1.021 175.964 174.900 0.071 0.000 1.022 24 G CA 0.714 45.872 45.100 0.097 0.000 0.961 24 G HN 1.461 nan 8.290 nan 0.000 0.510 25 G N -2.321 106.501 108.800 0.038 0.000 2.284 25 G HA2 -0.142 3.824 3.960 0.011 0.000 0.247 25 G HA3 -0.142 3.824 3.960 0.011 0.000 0.247 25 G C 0.524 175.441 174.900 0.028 0.000 1.012 25 G CA 0.867 45.985 45.100 0.029 0.000 0.618 25 G HN 1.692 nan 8.290 nan 0.000 0.521 26 T N 2.203 116.784 114.554 0.044 0.000 2.799 26 T HA 0.572 4.928 4.350 0.011 0.000 0.286 26 T C 0.134 174.844 174.700 0.017 0.000 0.973 26 T CA 0.376 62.501 62.100 0.042 0.000 1.035 26 T CB 1.669 70.588 68.868 0.085 0.000 0.932 26 T HN 0.219 nan 8.240 nan 0.000 0.469 27 T N 4.365 118.921 114.554 0.004 0.000 2.799 27 T HA 0.558 4.914 4.350 0.011 0.000 0.286 27 T C -0.397 174.293 174.700 -0.015 0.000 0.973 27 T CA -0.541 61.549 62.100 -0.016 0.000 1.035 27 T CB 0.464 69.320 68.868 -0.020 0.000 0.932 27 T HN 0.172 nan 8.240 nan 0.000 0.469 28 L N 3.549 124.754 121.223 -0.031 0.000 2.333 28 L HA 0.492 4.839 4.340 0.011 0.000 0.269 28 L C 0.062 176.903 176.870 -0.048 0.000 1.010 28 L CA -0.728 54.093 54.840 -0.033 0.000 0.818 28 L CB 1.644 43.680 42.059 -0.037 0.000 1.306 28 L HN 0.465 nan 8.230 nan 0.000 0.430 29 N N 2.980 121.649 118.700 -0.051 0.000 2.485 29 N HA 0.507 5.253 4.740 0.011 0.000 0.243 29 N C -1.104 174.374 175.510 -0.054 0.000 0.987 29 N CA -0.162 52.855 53.050 -0.056 0.000 0.940 29 N CB 0.979 39.429 38.487 -0.061 0.000 1.122 29 N HN 0.387 nan 8.380 nan 0.000 0.509 30 L N 1.104 122.310 121.223 -0.028 0.000 2.322 30 L HA 0.466 4.812 4.340 0.011 0.000 0.269 30 L C 0.694 177.599 176.870 0.059 0.000 1.012 30 L CA -0.912 53.919 54.840 -0.015 0.000 0.815 30 L CB 1.800 43.850 42.059 -0.014 0.000 1.295 30 L HN 0.400 nan 8.230 nan 0.000 0.438 31 N N 0.847 119.571 118.700 0.040 0.000 2.414 31 N HA 0.275 5.022 4.740 0.011 0.000 0.256 31 N C -1.194 174.449 175.510 0.221 0.000 1.029 31 N CA -0.657 52.464 53.050 0.119 0.000 0.948 31 N CB 0.599 39.132 38.487 0.078 0.000 1.102 31 N HN 0.221 nan 8.380 nan 0.000 0.496 32 F N 2.117 121.996 119.950 -0.119 0.000 2.472 32 F HA 0.175 4.709 4.527 0.012 0.000 0.364 32 F C 0.587 176.337 175.800 -0.084 0.000 1.090 32 F CA -0.884 56.970 58.000 -0.243 0.000 1.188 32 F CB 0.628 39.248 39.000 -0.633 0.000 1.105 32 F HN 0.453 nan 8.300 nan 0.000 0.536 33 D N 1.751 122.183 120.400 0.054 0.000 2.469 33 D HA 0.143 4.790 4.640 0.011 0.000 0.251 33 D C 0.812 177.191 176.300 0.132 0.000 1.173 33 D CA -0.357 53.721 54.000 0.129 0.000 0.882 33 D CB 1.099 41.987 40.800 0.147 0.000 1.129 33 D HN 0.529 nan 8.370 nan 0.000 0.549 34 T N 0.008 114.657 114.554 0.159 0.000 3.160 34 T HA 0.113 4.469 4.350 0.011 0.000 0.257 34 T C 1.501 176.477 174.700 0.460 0.000 1.147 34 T CA 0.433 62.669 62.100 0.226 0.000 1.064 34 T CB 0.101 68.990 68.868 0.035 0.000 0.949 34 T HN 0.315 nan 8.240 nan 0.000 0.526 35 G N 0.776 109.832 108.800 0.427 0.000 3.088 35 G HA2 0.409 4.376 3.960 0.011 0.000 0.217 35 G HA3 0.409 4.376 3.960 0.011 0.000 0.217 35 G C 0.315 175.574 174.900 0.598 0.000 1.159 35 G CA 0.133 45.556 45.100 0.537 0.000 0.760 35 G HN 0.784 nan 8.290 nan 0.000 0.550 36 S N -2.097 113.876 115.700 0.455 0.000 2.607 36 S HA 0.681 5.158 4.470 0.011 0.000 0.273 36 S C -0.231 174.533 174.600 0.274 0.000 1.148 36 S CA 0.011 58.454 58.200 0.406 0.000 0.833 36 S CB 1.835 65.354 63.200 0.531 0.000 1.130 36 S HN 0.627 nan 8.310 nan 0.000 0.470 37 A N 0.597 123.545 122.820 0.213 0.000 2.606 37 A HA 0.565 4.892 4.320 0.011 0.000 0.290 37 A C -0.721 176.920 177.584 0.095 0.000 1.174 37 A CA -0.340 51.779 52.037 0.138 0.000 0.958 37 A CB -0.496 18.577 19.000 0.122 0.000 1.194 37 A HN 0.720 nan 8.150 nan 0.000 0.526 38 D N -0.171 120.299 120.400 0.116 0.000 2.256 38 D HA 0.435 5.082 4.640 0.011 0.000 0.246 38 D C -0.733 175.559 176.300 -0.014 0.000 1.042 38 D CA -0.002 54.028 54.000 0.050 0.000 0.841 38 D CB 1.938 42.801 40.800 0.106 0.000 1.223 38 D HN 0.205 nan 8.370 nan 0.000 0.470 39 L N 4.736 125.885 121.223 -0.123 0.000 2.283 39 L HA 0.453 4.799 4.340 0.011 0.000 0.281 39 L C -1.192 175.532 176.870 -0.243 0.000 1.033 39 L CA -0.620 54.094 54.840 -0.209 0.000 0.848 39 L CB 0.118 42.053 42.059 -0.206 0.000 1.226 39 L HN 0.498 nan 8.230 nan 0.000 0.429 40 W N 6.088 127.175 121.300 -0.355 0.000 2.761 40 W HA 0.714 5.380 4.660 0.011 0.000 0.340 40 W C -1.663 174.743 176.519 -0.188 0.000 1.072 40 W CA -0.981 56.088 57.345 -0.459 0.000 1.215 40 W CB 1.121 30.106 29.460 -0.792 0.000 1.420 40 W HN 0.256 nan 8.180 nan 0.000 0.519 41 V N -0.078 119.944 119.914 0.181 0.000 3.007 41 V HA 0.572 4.699 4.120 0.011 0.000 0.311 41 V C -0.846 175.500 176.094 0.421 0.000 1.120 41 V CA -1.281 61.103 62.300 0.141 0.000 0.980 41 V CB 1.814 33.649 31.823 0.020 0.000 1.033 41 V HN 0.502 nan 8.190 nan 0.000 0.429 42 F N 2.791 122.833 119.950 0.152 0.000 2.563 42 F HA 0.579 5.113 4.527 0.012 0.000 0.363 42 F C 1.172 177.080 175.800 0.179 0.000 1.123 42 F CA 1.483 59.582 58.000 0.166 0.000 1.307 42 F CB 1.214 40.207 39.000 -0.011 0.000 1.115 42 F HN 1.017 nan 8.300 nan 0.000 0.592 43 S N -0.607 115.263 115.700 0.284 0.000 2.685 43 S HA 0.365 4.842 4.470 0.011 0.000 0.282 43 S C 0.410 175.080 174.600 0.117 0.000 1.159 43 S CA -0.124 58.197 58.200 0.202 0.000 0.833 43 S CB 1.269 64.585 63.200 0.194 0.000 1.151 43 S HN 0.630 nan 8.310 nan 0.000 0.485 44 T N -1.737 112.837 114.554 0.034 0.000 3.163 44 T HA 0.154 4.511 4.350 0.011 0.000 0.260 44 T C 0.734 175.446 174.700 0.021 0.000 1.156 44 T CA 0.803 62.912 62.100 0.015 0.000 1.072 44 T CB -0.630 68.211 68.868 -0.046 0.000 0.937 44 T HN 0.719 nan 8.240 nan 0.000 0.528 45 E N 0.416 120.639 120.200 0.037 0.000 2.489 45 E HA 0.267 4.623 4.350 0.011 0.000 0.193 45 E C 0.305 176.928 176.600 0.039 0.000 1.057 45 E CA -0.195 56.231 56.400 0.044 0.000 0.866 45 E CB 0.103 29.849 29.700 0.077 0.000 0.916 45 E HN 0.537 nan 8.360 nan 0.000 0.500 46 L N 1.691 122.941 121.223 0.045 0.000 2.439 46 L HA 0.236 4.582 4.340 0.011 0.000 0.261 46 L C -2.109 174.787 176.870 0.042 0.000 1.153 46 L CA -2.209 52.649 54.840 0.030 0.000 0.808 46 L CB 0.190 42.274 42.059 0.041 0.000 1.126 46 L HN -0.256 nan 8.230 nan 0.000 0.460 47 P HA -0.048 nan 4.420 nan 0.000 0.266 47 P C -0.066 177.272 177.300 0.064 0.000 1.195 47 P CA 0.149 63.275 63.100 0.043 0.000 0.768 47 P CB 0.774 32.498 31.700 0.039 0.000 0.838 48 A N 3.163 126.018 122.820 0.058 0.000 1.948 48 A HA -0.225 4.102 4.320 0.011 0.000 0.220 48 A C 2.158 179.794 177.584 0.086 0.000 1.177 48 A CA 2.381 54.459 52.037 0.069 0.000 0.636 48 A CB -1.645 17.386 19.000 0.052 0.000 0.815 48 A HN 0.618 nan 8.150 nan 0.000 0.449 49 S N -0.622 115.126 115.700 0.080 0.000 2.423 49 S HA -0.213 4.263 4.470 0.011 0.000 0.231 49 S C 1.786 176.465 174.600 0.132 0.000 1.014 49 S CA 1.355 59.609 58.200 0.091 0.000 0.965 49 S CB -0.452 62.792 63.200 0.073 0.000 0.785 49 S HN 0.719 nan 8.310 nan 0.000 0.495 50 Q N 0.608 120.495 119.800 0.146 0.000 2.331 50 Q HA 0.080 4.427 4.340 0.011 0.000 0.203 50 Q C 2.230 178.414 176.000 0.306 0.000 0.944 50 Q CA 0.806 56.738 55.803 0.214 0.000 0.892 50 Q CB -0.150 28.682 28.738 0.156 0.000 0.983 50 Q HN 0.723 nan 8.270 nan 0.000 0.482 51 Q N 0.241 120.190 119.800 0.249 0.000 2.311 51 Q HA 0.037 4.383 4.340 0.011 0.000 0.203 51 Q C 0.225 176.384 176.000 0.265 0.000 0.954 51 Q CA 0.120 56.088 55.803 0.274 0.000 0.885 51 Q CB 0.300 29.147 28.738 0.182 0.000 0.963 51 Q HN 0.088 nan 8.270 nan 0.000 0.471 52 S N 0.415 116.242 115.700 0.212 0.000 2.544 52 S HA 0.210 4.686 4.470 0.011 0.000 0.290 52 S C 1.017 175.692 174.600 0.126 0.000 1.276 52 S CA 0.646 58.931 58.200 0.143 0.000 1.075 52 S CB 0.534 63.797 63.200 0.106 0.000 0.849 52 S HN 0.645 nan 8.310 nan 0.000 0.494 53 G N 2.241 111.051 108.800 0.016 0.000 2.136 53 G HA2 -0.186 3.781 3.960 0.011 0.000 0.242 53 G HA3 -0.186 3.781 3.960 0.011 0.000 0.242 53 G C -0.093 174.594 174.900 -0.355 0.000 0.989 53 G CA -0.072 44.945 45.100 -0.139 0.000 0.682 53 G HN 0.777 nan 8.290 nan 0.000 0.522 54 H N -0.614 118.398 119.070 -0.096 0.000 2.894 54 H HA 0.587 5.149 4.556 0.011 0.000 0.368 54 H C -0.550 174.724 175.328 -0.091 0.000 1.181 54 H CA -0.188 55.751 56.048 -0.182 0.000 1.146 54 H CB 1.861 31.399 29.762 -0.373 0.000 1.839 54 H HN 0.141 nan 8.280 nan 0.000 0.557 55 S N 1.475 117.203 115.700 0.046 0.000 2.499 55 S HA 0.357 4.834 4.470 0.011 0.000 0.279 55 S C 0.163 174.825 174.600 0.105 0.000 1.219 55 S CA -0.740 57.490 58.200 0.051 0.000 1.062 55 S CB 0.812 64.024 63.200 0.019 0.000 0.978 55 S HN 0.430 nan 8.310 nan 0.000 0.489 56 V N 1.951 121.940 119.914 0.124 0.000 2.864 56 V HA 0.640 4.766 4.120 0.011 0.000 0.314 56 V C -0.917 175.284 176.094 0.178 0.000 1.073 56 V CA -1.147 61.262 62.300 0.182 0.000 0.956 56 V CB 1.271 33.202 31.823 0.180 0.000 1.023 56 V HN 0.842 nan 8.190 nan 0.000 0.435 57 Y N 3.257 123.589 120.300 0.053 0.000 2.299 57 Y HA 0.593 5.150 4.550 0.011 0.000 0.326 57 Y C 0.128 176.007 175.900 -0.035 0.000 1.164 57 Y CA -0.132 57.966 58.100 -0.003 0.000 1.234 57 Y CB 1.373 39.830 38.460 -0.006 0.000 1.219 57 Y HN 0.935 nan 8.280 nan 0.000 0.497 58 N N 7.643 126.020 118.700 -0.538 0.000 2.564 58 N HA 0.353 5.099 4.740 0.011 0.000 0.248 58 N C -2.441 172.503 175.510 -0.944 0.000 0.986 58 N CA -2.685 50.035 53.050 -0.549 0.000 0.921 58 N CB 1.665 39.996 38.487 -0.261 0.000 1.136 58 N HN 0.355 nan 8.380 nan 0.000 0.509 59 P HA -0.065 nan 4.420 nan 0.000 0.219 59 P C 0.887 177.790 177.300 -0.662 0.000 1.146 59 P CA 1.014 63.343 63.100 -1.286 0.000 0.808 59 P CB 0.392 31.009 31.700 -1.805 0.000 0.779 60 S N -0.608 114.841 115.700 -0.419 0.000 2.402 60 S HA -0.088 4.388 4.470 0.011 0.000 0.229 60 S C 2.005 176.528 174.600 -0.128 0.000 1.021 60 S CA 1.156 59.245 58.200 -0.186 0.000 0.974 60 S CB -0.873 62.251 63.200 -0.126 0.000 0.800 60 S HN 0.158 nan 8.310 nan 0.000 0.484 61 A N 1.344 124.065 122.820 -0.165 0.000 1.865 61 A HA -0.124 4.202 4.320 0.011 0.000 0.217 61 A C 2.282 179.837 177.584 -0.048 0.000 1.191 61 A CA 2.322 54.302 52.037 -0.094 0.000 0.623 61 A CB -0.810 18.122 19.000 -0.114 0.000 0.826 61 A HN 0.617 nan 8.150 nan 0.000 0.444 62 T N -4.925 109.600 114.554 -0.047 0.000 3.041 62 T HA 0.426 4.782 4.350 0.011 0.000 0.276 62 T C 0.844 175.597 174.700 0.089 0.000 0.948 62 T CA 0.612 62.732 62.100 0.033 0.000 0.885 62 T CB -0.201 68.710 68.868 0.073 0.000 1.175 62 T HN 0.619 nan 8.240 nan 0.000 0.529 63 G N 1.156 110.007 108.800 0.085 0.000 2.537 63 G HA2 0.547 4.514 3.960 0.011 0.000 0.273 63 G HA3 0.547 4.514 3.960 0.011 0.000 0.273 63 G C -0.767 174.305 174.900 0.286 0.000 1.189 63 G CA -0.694 44.556 45.100 0.250 0.000 0.881 63 G HN 0.208 nan 8.290 nan 0.000 0.535 64 K N 0.994 121.577 120.400 0.305 0.000 2.367 64 K HA 0.182 4.509 4.320 0.011 0.000 0.263 64 K C -0.226 176.475 176.600 0.169 0.000 1.000 64 K CA -0.345 56.060 56.287 0.197 0.000 0.891 64 K CB 2.252 34.809 32.500 0.095 0.000 1.117 64 K HN 0.714 nan 8.250 nan 0.000 0.443 65 E N 3.260 123.519 120.200 0.099 0.000 2.392 65 E HA 0.052 4.409 4.350 0.011 0.000 0.264 65 E C -0.617 175.812 176.600 -0.284 0.000 1.024 65 E CA -0.193 56.001 56.400 -0.342 0.000 0.903 65 E CB 0.638 30.207 29.700 -0.218 0.000 0.963 65 E HN 0.382 nan 8.360 nan 0.000 0.432 66 L N 4.029 125.018 121.223 -0.390 0.000 2.315 66 L HA 0.148 4.494 4.340 0.011 0.000 0.278 66 L C 0.302 177.107 176.870 -0.109 0.000 1.088 66 L CA -0.410 54.232 54.840 -0.329 0.000 0.899 66 L CB 1.003 42.685 42.059 -0.628 0.000 1.277 66 L HN 0.444 nan 8.230 nan 0.000 0.431 67 S N 1.988 117.668 115.700 -0.034 0.000 2.575 67 S HA 0.226 4.703 4.470 0.011 0.000 0.295 67 S C 1.242 175.941 174.600 0.164 0.000 1.267 67 S CA 1.022 59.245 58.200 0.039 0.000 1.074 67 S CB 0.266 63.484 63.200 0.031 0.000 0.829 67 S HN 0.995 nan 8.310 nan 0.000 0.497 68 G N 3.555 112.419 108.800 0.107 0.000 2.176 68 G HA2 -0.239 3.727 3.960 0.011 0.000 0.253 68 G HA3 -0.239 3.727 3.960 0.011 0.000 0.253 68 G C -0.205 174.722 174.900 0.044 0.000 0.979 68 G CA 0.173 45.314 45.100 0.067 0.000 0.641 68 G HN 0.676 nan 8.290 nan 0.000 0.530 69 Y N 1.846 122.124 120.300 -0.037 0.000 2.308 69 Y HA 0.598 5.154 4.550 0.011 0.000 0.329 69 Y C 1.103 177.015 175.900 0.020 0.000 1.111 69 Y CA 0.110 58.205 58.100 -0.008 0.000 1.179 69 Y CB 1.730 40.184 38.460 -0.010 0.000 1.201 69 Y HN 0.376 nan 8.280 nan 0.000 0.483 70 T N 0.428 115.070 114.554 0.148 0.000 2.864 70 T HA 0.719 5.076 4.350 0.011 0.000 0.289 70 T C -1.244 173.593 174.700 0.228 0.000 1.082 70 T CA -0.922 61.248 62.100 0.116 0.000 1.009 70 T CB 2.059 70.908 68.868 -0.032 0.000 1.234 70 T HN 0.749 nan 8.240 nan 0.000 0.526 71 W N -0.462 120.840 121.300 0.004 0.000 3.107 71 W HA 0.769 5.435 4.660 0.010 0.000 0.331 71 W C -1.805 174.678 176.519 -0.060 0.000 1.204 71 W CA -1.199 56.139 57.345 -0.011 0.000 1.184 71 W CB 1.053 30.523 29.460 0.017 0.000 1.421 71 W HN 0.931 nan 8.180 nan 0.000 0.544 72 S N 2.647 118.363 115.700 0.027 0.000 2.652 72 S HA 0.562 5.038 4.470 0.011 0.000 0.273 72 S C -1.815 172.776 174.600 -0.015 0.000 1.172 72 S CA -0.490 57.608 58.200 -0.170 0.000 1.009 72 S CB 0.867 63.961 63.200 -0.178 0.000 1.094 72 S HN 0.550 nan 8.310 nan 0.000 0.471 73 I N 3.252 123.795 120.570 -0.045 0.000 2.608 73 I HA 0.667 4.843 4.170 0.011 0.000 0.295 73 I C -0.649 175.331 176.117 -0.229 0.000 1.049 73 I CA -0.219 61.011 61.300 -0.117 0.000 1.063 73 I CB 2.189 40.142 38.000 -0.078 0.000 1.248 73 I HN 0.572 nan 8.210 nan 0.000 0.424 74 S N 5.081 120.627 115.700 -0.257 0.000 2.478 74 S HA 0.592 5.068 4.470 0.011 0.000 0.312 74 S C -1.083 173.386 174.600 -0.218 0.000 1.094 74 S CA -0.289 57.819 58.200 -0.154 0.000 1.081 74 S CB 0.754 63.935 63.200 -0.033 0.000 1.007 74 S HN 0.436 nan 8.310 nan 0.000 0.475 75 Y N 0.817 121.239 120.300 0.204 0.000 2.565 75 Y HA 0.445 5.002 4.550 0.012 0.000 0.325 75 Y C 1.797 177.788 175.900 0.152 0.000 1.221 75 Y CA -0.469 57.761 58.100 0.217 0.000 1.316 75 Y CB 0.473 39.097 38.460 0.274 0.000 1.404 75 Y HN 0.727 nan 8.280 nan 0.000 0.527 76 G N -0.217 108.779 108.800 0.326 0.000 2.432 76 G HA2 -0.245 3.721 3.960 0.011 0.000 0.219 76 G HA3 -0.245 3.721 3.960 0.011 0.000 0.219 76 G C 0.817 175.788 174.900 0.117 0.000 1.135 76 G CA 1.135 46.342 45.100 0.179 0.000 0.767 76 G HN 0.766 nan 8.290 nan 0.000 0.550 77 D N -0.991 119.488 120.400 0.132 0.000 2.349 77 D HA 0.240 4.887 4.640 0.011 0.000 0.224 77 D C 1.701 178.036 176.300 0.058 0.000 1.029 77 D CA 0.703 54.740 54.000 0.062 0.000 0.879 77 D CB -0.402 40.414 40.800 0.027 0.000 0.906 77 D HN 0.473 nan 8.370 nan 0.000 0.528 78 G N -0.006 108.854 108.800 0.101 0.000 2.175 78 G HA2 -0.279 3.687 3.960 0.011 0.000 0.244 78 G HA3 -0.279 3.687 3.960 0.011 0.000 0.244 78 G C 0.438 175.397 174.900 0.099 0.000 0.982 78 G CA 0.291 45.439 45.100 0.080 0.000 0.641 78 G HN 0.789 nan 8.290 nan 0.000 0.527 79 S N -0.002 115.777 115.700 0.131 0.000 2.593 79 S HA 0.741 5.217 4.470 0.011 0.000 0.269 79 S C 0.289 175.127 174.600 0.395 0.000 1.334 79 S CA 0.795 59.077 58.200 0.136 0.000 1.015 79 S CB 1.901 64.948 63.200 -0.254 0.000 0.912 79 S HN 2.076 nan 8.310 nan 0.000 0.541 80 S N -0.478 115.478 115.700 0.426 0.000 2.588 80 S HA 0.870 5.347 4.470 0.011 0.000 0.269 80 S C -0.964 173.747 174.600 0.185 0.000 1.157 80 S CA -0.559 57.803 58.200 0.269 0.000 0.824 80 S CB 1.173 64.415 63.200 0.070 0.000 1.126 80 S HN 1.990 nan 8.310 nan 0.000 0.464 81 A N 0.718 123.463 122.820 -0.125 0.000 2.604 81 A HA 0.945 5.272 4.320 0.011 0.000 0.295 81 A C -0.525 176.602 177.584 -0.762 0.000 1.067 81 A CA -0.212 51.528 52.037 -0.494 0.000 0.683 81 A CB 1.162 19.540 19.000 -1.037 0.000 1.281 81 A HN 2.298 nan 8.150 nan 0.000 0.407 82 S N -0.221 114.834 115.700 -1.075 0.000 2.596 82 S HA 0.987 5.463 4.470 0.011 0.000 0.270 82 S C -0.091 173.624 174.600 -1.476 0.000 1.155 82 S CA 0.106 57.401 58.200 -1.509 0.000 0.827 82 S CB 1.322 64.066 63.200 -0.761 0.000 1.130 82 S HN 2.692 nan 8.310 nan 0.000 0.467 83 G N 1.068 108.895 108.800 -1.623 0.000 2.392 83 G HA2 0.462 4.428 3.960 0.011 0.000 0.260 83 G HA3 0.462 4.428 3.960 0.011 0.000 0.260 83 G C -1.905 172.826 174.900 -0.281 0.000 1.226 83 G CA -0.135 44.596 45.100 -0.615 0.000 0.913 83 G HN 1.242 nan 8.290 nan 0.000 0.483 84 N N -1.407 117.466 118.700 0.288 0.000 2.653 84 N HA 0.761 5.507 4.740 0.011 0.000 0.294 84 N C -1.071 174.709 175.510 0.450 0.000 1.305 84 N CA -0.738 52.505 53.050 0.322 0.000 0.827 84 N CB 1.734 40.316 38.487 0.159 0.000 1.415 84 N HN 0.760 nan 8.380 nan 0.000 0.546 85 V N -0.163 119.807 119.914 0.094 0.000 2.789 85 V HA 0.613 4.740 4.120 0.011 0.000 0.311 85 V C -1.237 174.605 176.094 -0.421 0.000 1.073 85 V CA -0.598 61.720 62.300 0.031 0.000 0.921 85 V CB 1.033 32.895 31.823 0.066 0.000 1.009 85 V HN 0.601 nan 8.190 nan 0.000 0.426 86 F N 0.789 120.798 119.950 0.097 0.000 2.620 86 F HA 0.761 5.294 4.527 0.011 0.000 0.320 86 F C 0.464 176.284 175.800 0.033 0.000 1.069 86 F CA -0.706 57.347 58.000 0.088 0.000 0.953 86 F CB 2.353 41.472 39.000 0.199 0.000 1.322 86 F HN 0.538 nan 8.300 nan 0.000 0.479 87 T N -1.537 113.133 114.554 0.194 0.000 2.888 87 T HA 0.732 5.088 4.350 0.011 0.000 0.284 87 T C -1.231 173.558 174.700 0.148 0.000 1.017 87 T CA -0.466 61.694 62.100 0.100 0.000 1.022 87 T CB 2.281 71.165 68.868 0.027 0.000 1.013 87 T HN 0.573 nan 8.240 nan 0.000 0.465 88 D N 0.089 120.541 120.400 0.086 0.000 2.779 88 D HA 0.365 5.012 4.640 0.011 0.000 0.331 88 D C -1.039 175.280 176.300 0.033 0.000 1.331 88 D CA -0.407 53.646 54.000 0.088 0.000 0.866 88 D CB 2.103 42.968 40.800 0.109 0.000 1.409 88 D HN 0.736 nan 8.370 nan 0.000 0.486 89 S N -0.044 115.671 115.700 0.025 0.000 2.475 89 S HA 0.668 5.144 4.470 0.011 0.000 0.281 89 S C -0.289 174.265 174.600 -0.076 0.000 1.198 89 S CA -0.596 57.580 58.200 -0.040 0.000 1.063 89 S CB 1.255 64.435 63.200 -0.033 0.000 0.972 89 S HN 0.252 nan 8.310 nan 0.000 0.486 90 V N 3.298 123.158 119.914 -0.089 0.000 2.444 90 V HA 0.518 4.645 4.120 0.011 0.000 0.294 90 V C -0.184 175.877 176.094 -0.054 0.000 1.022 90 V CA -0.494 61.751 62.300 -0.090 0.000 0.850 90 V CB 1.799 33.576 31.823 -0.077 0.000 0.992 90 V HN 1.043 nan 8.190 nan 0.000 0.426 91 T N 4.407 118.894 114.554 -0.112 0.000 2.792 91 T HA 0.660 5.017 4.350 0.011 0.000 0.280 91 T C -0.556 174.036 174.700 -0.179 0.000 0.990 91 T CA -0.443 61.603 62.100 -0.089 0.000 0.960 91 T CB 1.657 70.488 68.868 -0.062 0.000 0.939 91 T HN 0.348 nan 8.240 nan 0.000 0.439 92 V N 2.266 122.056 119.914 -0.208 0.000 2.482 92 V HA 0.629 4.755 4.120 0.011 0.000 0.295 92 V C 0.931 176.978 176.094 -0.077 0.000 1.026 92 V CA -0.651 61.486 62.300 -0.272 0.000 0.856 92 V CB 1.307 32.685 31.823 -0.742 0.000 1.001 92 V HN 1.190 nan 8.190 nan 0.000 0.424 93 G N 3.547 112.354 108.800 0.012 0.000 2.390 93 G HA2 0.045 4.011 3.960 0.011 0.000 0.299 93 G HA3 0.045 4.011 3.960 0.011 0.000 0.299 93 G C 1.210 176.166 174.900 0.093 0.000 1.002 93 G CA 0.875 46.034 45.100 0.098 0.000 0.979 93 G HN 2.416 nan 8.290 nan 0.000 0.513 94 G N -3.253 105.576 108.800 0.049 0.000 2.162 94 G HA2 -0.049 3.917 3.960 0.011 0.000 0.260 94 G HA3 -0.049 3.917 3.960 0.011 0.000 0.260 94 G C 0.357 175.288 174.900 0.051 0.000 0.976 94 G CA 0.564 45.691 45.100 0.045 0.000 0.655 94 G HN 1.653 nan 8.290 nan 0.000 0.533 95 V N 1.467 121.420 119.914 0.065 0.000 2.370 95 V HA 0.596 4.723 4.120 0.011 0.000 0.279 95 V C 0.494 176.631 176.094 0.072 0.000 1.029 95 V CA -0.031 62.311 62.300 0.071 0.000 0.870 95 V CB 1.647 33.531 31.823 0.101 0.000 0.984 95 V HN 0.270 nan 8.190 nan 0.000 0.451 96 T N 4.733 119.278 114.554 -0.016 0.000 2.767 96 T HA 0.644 5.001 4.350 0.011 0.000 0.284 96 T C 0.102 174.660 174.700 -0.237 0.000 0.973 96 T CA -0.249 61.773 62.100 -0.129 0.000 0.996 96 T CB 1.440 70.145 68.868 -0.272 0.000 0.927 96 T HN 0.842 nan 8.240 nan 0.000 0.456 97 A N 3.915 126.624 122.820 -0.186 0.000 2.260 97 A HA 0.557 4.883 4.320 0.011 0.000 0.314 97 A C -0.256 177.176 177.584 -0.253 0.000 1.257 97 A CA -0.717 51.191 52.037 -0.216 0.000 0.871 97 A CB 0.284 19.176 19.000 -0.179 0.000 1.166 97 A HN 0.876 nan 8.150 nan 0.000 0.522 98 H N 1.090 120.139 119.070 -0.035 0.000 2.473 98 H HA 0.415 4.978 4.556 0.011 0.000 0.327 98 H C 1.260 176.573 175.328 -0.025 0.000 1.105 98 H CA 0.831 56.868 56.048 -0.018 0.000 1.280 98 H CB 1.598 31.348 29.762 -0.020 0.000 1.450 98 H HN 1.257 nan 8.280 nan 0.000 0.492 99 G N 3.005 111.865 108.800 0.099 0.000 2.198 99 G HA2 -0.293 3.674 3.960 0.011 0.000 0.260 99 G HA3 -0.293 3.674 3.960 0.011 0.000 0.260 99 G C 0.373 175.278 174.900 0.008 0.000 1.025 99 G CA 0.532 45.660 45.100 0.046 0.000 0.769 99 G HN 0.641 nan 8.290 nan 0.000 0.507 100 Q N 0.433 120.232 119.800 -0.002 0.000 2.332 100 Q HA 0.657 5.004 4.340 0.011 0.000 0.263 100 Q C 0.565 176.551 176.000 -0.023 0.000 0.979 100 Q CA 0.475 56.267 55.803 -0.020 0.000 0.885 100 Q CB 0.876 29.611 28.738 -0.005 0.000 1.218 100 Q HN 1.251 nan 8.270 nan 0.000 0.405 101 A N 3.986 126.786 122.820 -0.035 0.000 2.454 101 A HA 0.481 4.808 4.320 0.011 0.000 0.260 101 A C -0.806 176.741 177.584 -0.061 0.000 1.106 101 A CA -0.474 51.540 52.037 -0.039 0.000 0.780 101 A CB 0.352 19.324 19.000 -0.047 0.000 1.044 101 A HN 0.574 nan 8.150 nan 0.000 0.498 102 V N 4.250 124.140 119.914 -0.040 0.000 2.409 102 V HA 0.243 4.369 4.120 0.011 0.000 0.291 102 V C -0.137 175.950 176.094 -0.010 0.000 1.020 102 V CA -0.427 61.813 62.300 -0.100 0.000 0.848 102 V CB 1.363 33.053 31.823 -0.221 0.000 0.990 102 V HN 0.968 nan 8.190 nan 0.000 0.430 103 Q N 3.493 123.182 119.800 -0.185 0.000 2.406 103 Q HA 0.606 4.952 4.340 0.011 0.000 0.242 103 Q C 0.154 176.170 176.000 0.028 0.000 1.036 103 Q CA -0.270 55.297 55.803 -0.394 0.000 0.904 103 Q CB 1.566 29.497 28.738 -1.344 0.000 1.244 103 Q HN 0.883 nan 8.270 nan 0.000 0.478 104 A N 2.249 125.359 122.820 0.483 0.000 2.354 104 A HA 0.561 4.887 4.320 0.011 0.000 0.281 104 A C 0.129 178.119 177.584 0.678 0.000 1.174 104 A CA -0.400 51.975 52.037 0.563 0.000 0.828 104 A CB 0.374 19.717 19.000 0.572 0.000 1.099 104 A HN 0.763 nan 8.150 nan 0.000 0.516 105 A N 2.388 125.544 122.820 0.560 0.000 2.440 105 A HA 0.421 4.748 4.320 0.011 0.000 0.251 105 A C 0.714 178.358 177.584 0.100 0.000 1.089 105 A CA -0.084 52.157 52.037 0.339 0.000 0.779 105 A CB 0.235 19.299 19.000 0.108 0.000 1.022 105 A HN 0.947 nan 8.150 nan 0.000 0.492 106 Q N -0.112 119.653 119.800 -0.057 0.000 2.391 106 Q HA 0.103 4.449 4.340 0.011 0.000 0.243 106 Q C -0.350 175.568 176.000 -0.137 0.000 0.874 106 Q CA 0.515 56.272 55.803 -0.077 0.000 0.950 106 Q CB 0.481 29.167 28.738 -0.087 0.000 1.103 106 Q HN 0.839 nan 8.270 nan 0.000 0.544 107 Q N 0.693 120.356 119.800 -0.228 0.000 2.345 107 Q HA 0.535 4.881 4.340 0.011 0.000 0.275 107 Q C -0.911 174.928 176.000 -0.268 0.000 1.063 107 Q CA -0.493 55.185 55.803 -0.207 0.000 0.819 107 Q CB 2.952 31.573 28.738 -0.196 0.000 1.356 107 Q HN 0.214 nan 8.270 nan 0.000 0.418 108 I N -1.902 118.565 120.570 -0.171 0.000 2.722 108 I HA 0.618 4.794 4.170 0.011 0.000 0.295 108 I C 0.095 176.256 176.117 0.072 0.000 1.161 108 I CA -0.941 60.300 61.300 -0.099 0.000 1.032 108 I CB 2.274 40.180 38.000 -0.157 0.000 1.244 108 I HN 0.589 nan 8.210 nan 0.000 0.421 109 S N 3.635 119.456 115.700 0.202 0.000 2.645 109 S HA 0.573 5.049 4.470 0.011 0.000 0.266 109 S C 1.351 176.035 174.600 0.140 0.000 1.258 109 S CA -0.052 58.227 58.200 0.132 0.000 0.990 109 S CB 1.603 64.872 63.200 0.115 0.000 0.967 109 S HN 1.043 nan 8.310 nan 0.000 0.556 110 A N 0.329 123.193 122.820 0.075 0.000 1.948 110 A HA -0.203 4.124 4.320 0.011 0.000 0.220 110 A C 2.294 179.914 177.584 0.060 0.000 1.177 110 A CA 2.015 54.096 52.037 0.073 0.000 0.636 110 A CB -1.343 17.680 19.000 0.039 0.000 0.815 110 A HN 0.963 nan 8.150 nan 0.000 0.449 111 Q N -1.323 118.449 119.800 -0.047 0.000 2.112 111 Q HA -0.207 4.139 4.340 0.011 0.000 0.206 111 Q C 1.759 177.715 176.000 -0.072 0.000 0.987 111 Q CA 2.077 57.788 55.803 -0.152 0.000 0.858 111 Q CB -0.240 28.288 28.738 -0.350 0.000 0.905 111 Q HN 0.753 nan 8.270 nan 0.000 0.420 112 F N 0.150 120.239 119.950 0.231 0.000 2.206 112 F HA -0.124 4.410 4.527 0.011 0.000 0.298 112 F C 2.468 178.516 175.800 0.412 0.000 1.090 112 F CA 0.810 59.026 58.000 0.359 0.000 1.323 112 F CB 0.043 39.276 39.000 0.389 0.000 1.028 112 F HN 0.120 nan 8.300 nan 0.000 0.492 113 Q N 0.025 120.095 119.800 0.450 0.000 2.170 113 Q HA -0.244 4.103 4.340 0.011 0.000 0.203 113 Q C 1.982 178.178 176.000 0.327 0.000 0.976 113 Q CA 1.409 57.443 55.803 0.384 0.000 0.858 113 Q CB -0.261 28.623 28.738 0.243 0.000 0.907 113 Q HN 0.496 nan 8.270 nan 0.000 0.433 114 Q N 0.255 120.197 119.800 0.238 0.000 2.311 114 Q HA -0.061 4.285 4.340 0.011 0.000 0.203 114 Q C -0.065 176.036 176.000 0.169 0.000 0.954 114 Q CA 0.365 56.267 55.803 0.165 0.000 0.885 114 Q CB 0.412 29.209 28.738 0.098 0.000 0.963 114 Q HN 0.127 nan 8.270 nan 0.000 0.471 115 D N -0.029 120.514 120.400 0.238 0.000 2.393 115 D HA 0.000 4.647 4.640 0.011 0.000 0.232 115 D C 0.250 176.656 176.300 0.176 0.000 1.192 115 D CA 0.023 54.141 54.000 0.196 0.000 0.882 115 D CB 0.994 41.938 40.800 0.241 0.000 1.038 115 D HN 0.115 nan 8.370 nan 0.000 0.499 116 T N 0.359 114.914 114.554 0.002 0.000 3.169 116 T HA 0.064 4.421 4.350 0.011 0.000 0.250 116 T C 1.104 175.654 174.700 -0.250 0.000 1.111 116 T CA -0.242 61.686 62.100 -0.287 0.000 1.010 116 T CB 0.023 68.715 68.868 -0.293 0.000 0.984 116 T HN 0.173 nan 8.240 nan 0.000 0.537 117 N N 2.480 121.130 118.700 -0.084 0.000 2.376 117 N HA 0.036 4.783 4.740 0.011 0.000 0.177 117 N C 0.401 175.882 175.510 -0.049 0.000 1.024 117 N CA 0.535 53.545 53.050 -0.067 0.000 0.893 117 N CB -0.021 38.450 38.487 -0.026 0.000 0.980 117 N HN 0.741 nan 8.380 nan 0.000 0.439 118 N N -0.368 118.337 118.700 0.008 0.000 2.312 118 N HA 0.194 4.941 4.740 0.011 0.000 0.296 118 N C -0.976 174.526 175.510 -0.013 0.000 1.193 118 N CA -0.509 52.544 53.050 0.006 0.000 0.773 118 N CB 1.311 39.819 38.487 0.036 0.000 1.435 118 N HN -0.286 nan 8.380 nan 0.000 0.484 119 D N -0.431 119.923 120.400 -0.076 0.000 2.462 119 D HA 0.350 4.997 4.640 0.011 0.000 0.221 119 D C 0.317 176.586 176.300 -0.053 0.000 1.173 119 D CA 0.225 54.145 54.000 -0.135 0.000 0.831 119 D CB 0.352 41.119 40.800 -0.054 0.000 1.001 119 D HN 0.838 nan 8.370 nan 0.000 0.499 120 G N 0.163 108.806 108.800 -0.261 0.000 2.346 120 G HA2 0.152 4.118 3.960 0.011 0.000 0.294 120 G HA3 0.152 4.118 3.960 0.011 0.000 0.294 120 G C -2.023 172.429 174.900 -0.747 0.000 1.294 120 G CA -1.020 43.521 45.100 -0.932 0.000 0.962 120 G HN 0.049 nan 8.290 nan 0.000 0.508 121 L N -0.397 120.215 121.223 -1.020 0.000 2.354 121 L HA 0.840 5.187 4.340 0.011 0.000 0.269 121 L C -0.339 176.283 176.870 -0.413 0.000 1.005 121 L CA -0.737 53.777 54.840 -0.543 0.000 0.819 121 L CB 1.999 43.786 42.059 -0.454 0.000 1.311 121 L HN 0.721 nan 8.230 nan 0.000 0.423 122 L N 2.032 123.066 121.223 -0.315 0.000 2.316 122 L HA 0.730 5.077 4.340 0.011 0.000 0.280 122 L C 0.166 176.836 176.870 -0.333 0.000 1.006 122 L CA -0.266 54.305 54.840 -0.449 0.000 0.836 122 L CB 1.145 42.692 42.059 -0.853 0.000 1.221 122 L HN 0.674 nan 8.230 nan 0.000 0.418 123 G N 4.662 113.357 108.800 -0.175 0.000 2.390 123 G HA2 0.437 4.404 3.960 0.011 0.000 0.270 123 G HA3 0.437 4.404 3.960 0.011 0.000 0.270 123 G C 0.052 174.902 174.900 -0.083 0.000 1.211 123 G CA -0.402 44.674 45.100 -0.040 0.000 0.842 123 G HN 0.719 nan 8.290 nan 0.000 0.519 124 L N 1.663 122.861 121.223 -0.041 0.000 3.229 124 L HA 0.321 4.668 4.340 0.011 0.000 0.286 124 L C 1.493 178.513 176.870 0.250 0.000 1.239 124 L CA -0.305 54.498 54.840 -0.061 0.000 1.035 124 L CB 0.208 41.997 42.059 -0.450 0.000 1.408 124 L HN 0.615 nan 8.230 nan 0.000 0.593 125 A N -0.174 122.821 122.820 0.291 0.000 2.251 125 A HA 0.528 4.854 4.320 0.011 0.000 0.278 125 A C -0.339 177.297 177.584 0.086 0.000 1.206 125 A CA -0.215 52.023 52.037 0.335 0.000 0.822 125 A CB 0.086 19.315 19.000 0.381 0.000 1.187 125 A HN 0.068 nan 8.150 nan 0.000 0.504 126 F N -0.152 119.821 119.950 0.037 0.000 2.459 126 F HA 0.183 4.716 4.527 0.011 0.000 0.346 126 F C 1.813 177.626 175.800 0.022 0.000 1.128 126 F CA 0.707 58.703 58.000 -0.008 0.000 1.268 126 F CB 0.849 39.758 39.000 -0.152 0.000 1.161 126 F HN 0.468 nan 8.300 nan 0.000 0.583 127 S N 0.280 116.104 115.700 0.206 0.000 2.469 127 S HA -0.182 4.294 4.470 0.011 0.000 0.238 127 S C 2.190 176.843 174.600 0.089 0.000 0.998 127 S CA 1.127 59.400 58.200 0.122 0.000 0.957 127 S CB -0.463 62.793 63.200 0.093 0.000 0.764 127 S HN 0.778 nan 8.310 nan 0.000 0.514 128 S N 2.375 118.127 115.700 0.086 0.000 2.440 128 S HA -0.118 4.359 4.470 0.011 0.000 0.238 128 S C 1.459 176.060 174.600 0.003 0.000 1.010 128 S CA 1.158 59.372 58.200 0.024 0.000 0.972 128 S CB -0.873 62.315 63.200 -0.021 0.000 0.774 128 S HN 0.799 nan 8.310 nan 0.000 0.501 129 I N -0.990 119.585 120.570 0.008 0.000 3.914 129 I HA 0.334 4.510 4.170 0.011 0.000 0.333 129 I C 0.253 176.392 176.117 0.037 0.000 1.449 129 I CA -0.729 60.564 61.300 -0.011 0.000 1.135 129 I CB -0.323 37.624 38.000 -0.089 0.000 1.073 129 I HN 0.079 nan 8.210 nan 0.000 0.401 130 N N 2.679 121.411 118.700 0.054 0.000 2.492 130 N HA -0.042 4.704 4.740 0.011 0.000 0.262 130 N C 1.138 176.692 175.510 0.073 0.000 1.202 130 N CA 0.954 54.045 53.050 0.069 0.000 0.926 130 N CB 1.268 39.792 38.487 0.063 0.000 1.078 130 N HN 0.397 nan 8.380 nan 0.000 0.454 131 T N -0.090 114.522 114.554 0.097 0.000 3.129 131 T HA 0.055 4.412 4.350 0.011 0.000 0.251 131 T C 0.894 175.682 174.700 0.147 0.000 1.117 131 T CA -0.210 61.958 62.100 0.114 0.000 1.034 131 T CB -0.195 68.755 68.868 0.137 0.000 0.968 131 T HN 0.178 nan 8.240 nan 0.000 0.526 132 V N 2.804 122.813 119.914 0.159 0.000 2.694 132 V HA 0.147 4.274 4.120 0.011 0.000 0.306 132 V C 0.145 176.324 176.094 0.141 0.000 1.054 132 V CA 0.213 62.634 62.300 0.202 0.000 1.161 132 V CB 0.533 32.480 31.823 0.207 0.000 0.916 132 V HN 0.555 nan 8.190 nan 0.000 0.490 133 Q N 6.572 126.432 119.800 0.100 0.000 2.375 133 Q HA 0.372 4.719 4.340 0.011 0.000 0.271 133 Q C -2.023 173.806 176.000 -0.285 0.000 1.074 133 Q CA -1.824 53.950 55.803 -0.047 0.000 0.808 133 Q CB 2.412 31.118 28.738 -0.054 0.000 1.327 133 Q HN 0.416 nan 8.270 nan 0.000 0.441 134 P HA -0.004 nan 4.420 nan 0.000 0.240 134 P C -0.395 176.820 177.300 -0.142 0.000 1.190 134 P CA 0.631 63.558 63.100 -0.287 0.000 0.781 134 P CB 0.908 32.419 31.700 -0.315 0.000 0.931 135 Q N 0.317 120.079 119.800 -0.062 0.000 2.321 135 Q HA 0.350 4.696 4.340 0.011 0.000 0.270 135 Q C -0.007 176.096 176.000 0.172 0.000 1.032 135 Q CA -0.633 55.234 55.803 0.107 0.000 0.784 135 Q CB 2.094 30.942 28.738 0.182 0.000 1.264 135 Q HN 0.014 nan 8.270 nan 0.000 0.448 136 S N 2.398 118.158 115.700 0.101 0.000 2.579 136 S HA 0.207 4.684 4.470 0.011 0.000 0.275 136 S C 0.027 174.681 174.600 0.090 0.000 1.345 136 S CA -0.569 57.687 58.200 0.094 0.000 1.031 136 S CB 1.014 64.251 63.200 0.062 0.000 0.892 136 S HN 0.455 nan 8.310 nan 0.000 0.529 137 Q N 0.775 120.618 119.800 0.072 0.000 2.306 137 Q HA 0.500 4.847 4.340 0.011 0.000 0.269 137 Q C -0.064 175.953 176.000 0.028 0.000 1.053 137 Q CA -0.681 55.146 55.803 0.040 0.000 0.879 137 Q CB 1.493 30.242 28.738 0.019 0.000 1.344 137 Q HN 0.940 nan 8.270 nan 0.000 0.464 138 T N -2.097 112.462 114.554 0.008 0.000 2.909 138 T HA 0.414 4.770 4.350 0.011 0.000 0.286 138 T C 0.488 175.190 174.700 0.004 0.000 1.002 138 T CA -0.681 61.423 62.100 0.007 0.000 1.074 138 T CB 0.829 69.687 68.868 -0.017 0.000 0.984 138 T HN 0.618 nan 8.240 nan 0.000 0.495 139 T N 0.798 115.370 114.554 0.029 0.000 2.856 139 T HA 0.155 4.512 4.350 0.011 0.000 0.306 139 T C 0.902 175.622 174.700 0.033 0.000 1.062 139 T CA -0.646 61.482 62.100 0.046 0.000 1.083 139 T CB 0.106 69.035 68.868 0.101 0.000 0.984 139 T HN 0.578 nan 8.240 nan 0.000 0.542 140 F N 1.481 121.361 119.950 -0.118 0.000 2.091 140 F HA -0.104 4.430 4.527 0.012 0.000 0.299 140 F C 1.807 177.563 175.800 -0.074 0.000 1.103 140 F CA 1.649 59.555 58.000 -0.157 0.000 1.228 140 F CB -0.593 38.237 39.000 -0.283 0.000 0.984 140 F HN 0.711 nan 8.300 nan 0.000 0.477 141 F N 1.151 121.027 119.950 -0.123 0.000 2.102 141 F HA -0.208 4.326 4.527 0.012 0.000 0.298 141 F C 2.235 177.973 175.800 -0.103 0.000 1.105 141 F CA 2.000 59.934 58.000 -0.109 0.000 1.239 141 F CB -0.557 38.492 39.000 0.083 0.000 0.991 141 F HN -0.086 nan 8.300 nan 0.000 0.474 142 D N -0.277 120.015 120.400 -0.179 0.000 2.178 142 D HA -0.140 4.506 4.640 0.011 0.000 0.201 142 D C 2.257 178.399 176.300 -0.264 0.000 0.980 142 D CA 1.745 55.601 54.000 -0.241 0.000 0.842 142 D CB -0.471 40.300 40.800 -0.049 0.000 0.948 142 D HN 0.312 nan 8.370 nan 0.000 0.472 143 T N 0.296 114.694 114.554 -0.260 0.000 2.777 143 T HA -0.100 4.256 4.350 0.011 0.000 0.266 143 T C 2.069 176.582 174.700 -0.311 0.000 1.040 143 T CA 1.516 63.467 62.100 -0.248 0.000 1.141 143 T CB -0.049 68.681 68.868 -0.229 0.000 0.868 143 T HN 0.184 nan 8.240 nan 0.000 0.444 144 V N -0.236 119.398 119.914 -0.466 0.000 3.590 144 V HA 0.324 4.451 4.120 0.011 0.000 0.265 144 V C 2.108 178.012 176.094 -0.316 0.000 1.239 144 V CA 0.595 62.656 62.300 -0.399 0.000 1.117 144 V CB -0.508 30.968 31.823 -0.579 0.000 0.818 144 V HN 0.286 nan 8.190 nan 0.000 0.451 145 K N 2.510 122.655 120.400 -0.426 0.000 2.059 145 K HA -0.273 4.053 4.320 0.011 0.000 0.212 145 K C 2.288 178.783 176.600 -0.175 0.000 1.050 145 K CA 2.525 58.556 56.287 -0.427 0.000 0.927 145 K CB -0.430 31.703 32.500 -0.611 0.000 0.714 145 K HN 0.745 nan 8.250 nan 0.000 0.447 146 S N -0.743 114.869 115.700 -0.146 0.000 2.474 146 S HA -0.032 4.444 4.470 0.011 0.000 0.235 146 S C 1.663 176.238 174.600 -0.042 0.000 0.997 146 S CA 1.310 59.467 58.200 -0.070 0.000 0.949 146 S CB 0.066 63.228 63.200 -0.063 0.000 0.766 146 S HN 0.291 nan 8.310 nan 0.000 0.517 147 S N 1.004 116.673 115.700 -0.051 0.000 2.503 147 S HA 0.378 4.855 4.470 0.011 0.000 0.217 147 S C 0.625 175.236 174.600 0.017 0.000 0.999 147 S CA -0.231 57.958 58.200 -0.018 0.000 0.914 147 S CB -0.259 62.925 63.200 -0.027 0.000 0.782 147 S HN 0.447 nan 8.310 nan 0.000 0.520 148 L N 1.032 122.274 121.223 0.032 0.000 2.452 148 L HA 0.264 4.611 4.340 0.011 0.000 0.267 148 L C 1.704 178.640 176.870 0.109 0.000 1.188 148 L CA -0.471 54.433 54.840 0.107 0.000 0.821 148 L CB 0.285 42.449 42.059 0.175 0.000 1.102 148 L HN 0.146 nan 8.230 nan 0.000 0.470 149 A N 2.264 125.167 122.820 0.139 0.000 1.883 149 A HA -0.107 4.219 4.320 0.011 0.000 0.217 149 A C 0.826 178.489 177.584 0.132 0.000 1.186 149 A CA 1.295 53.406 52.037 0.123 0.000 0.624 149 A CB -0.152 18.929 19.000 0.135 0.000 0.822 149 A HN 0.806 nan 8.150 nan 0.000 0.444 150 Q N -1.048 118.858 119.800 0.177 0.000 2.394 150 Q HA 0.367 4.714 4.340 0.011 0.000 0.273 150 Q C -2.788 173.343 176.000 0.219 0.000 1.089 150 Q CA -2.283 53.622 55.803 0.169 0.000 0.812 150 Q CB 2.453 31.293 28.738 0.170 0.000 1.353 150 Q HN 0.147 nan 8.270 nan 0.000 0.438 151 P HA 0.125 nan 4.420 nan 0.000 0.219 151 P C -1.301 176.312 177.300 0.521 0.000 1.832 151 P CA -0.055 63.215 63.100 0.283 0.000 1.014 151 P CB -0.236 31.559 31.700 0.158 0.000 1.939 152 L N -0.049 121.503 121.223 0.548 0.000 2.491 152 L HA 0.865 5.212 4.340 0.011 0.000 0.254 152 L C -1.071 175.939 176.870 0.234 0.000 1.048 152 L CA -1.584 53.443 54.840 0.311 0.000 0.855 152 L CB 1.326 43.443 42.059 0.097 0.000 1.466 152 L HN -0.006 nan 8.230 nan 0.000 0.409 153 F N -0.930 118.854 119.950 -0.277 0.000 2.613 153 F HA 1.053 5.586 4.527 0.010 0.000 0.314 153 F C -0.668 174.871 175.800 -0.436 0.000 1.075 153 F CA -0.699 57.003 58.000 -0.497 0.000 0.945 153 F CB 1.459 39.897 39.000 -0.938 0.000 1.310 153 F HN 0.905 nan 8.300 nan 0.000 0.467 154 A N 1.607 124.205 122.820 -0.370 0.000 2.498 154 A HA 0.844 5.171 4.320 0.011 0.000 0.298 154 A C -1.966 175.340 177.584 -0.462 0.000 1.075 154 A CA -0.856 50.852 52.037 -0.549 0.000 0.714 154 A CB 1.882 20.454 19.000 -0.712 0.000 1.299 154 A HN 1.552 nan 8.150 nan 0.000 0.407 155 V N 0.352 119.904 119.914 -0.604 0.000 2.760 155 V HA 0.824 4.950 4.120 0.011 0.000 0.309 155 V C -0.637 175.197 176.094 -0.433 0.000 1.077 155 V CA 0.137 62.109 62.300 -0.548 0.000 0.910 155 V CB 1.821 33.347 31.823 -0.495 0.000 1.008 155 V HN 1.932 nan 8.190 nan 0.000 0.424 156 A N 7.533 130.177 122.820 -0.293 0.000 2.409 156 A HA 0.776 5.102 4.320 0.011 0.000 0.300 156 A C -1.084 176.365 177.584 -0.225 0.000 1.273 156 A CA -0.482 51.490 52.037 -0.108 0.000 0.774 156 A CB 0.586 19.641 19.000 0.092 0.000 1.144 156 A HN 0.828 nan 8.150 nan 0.000 0.472 157 L N 2.273 123.338 121.223 -0.264 0.000 2.307 157 L HA 0.541 4.888 4.340 0.011 0.000 0.282 157 L C 0.183 176.992 176.870 -0.101 0.000 1.051 157 L CA -0.414 54.203 54.840 -0.371 0.000 0.804 157 L CB 1.675 43.319 42.059 -0.693 0.000 1.197 157 L HN 0.659 nan 8.230 nan 0.000 0.431 158 K N 0.198 120.645 120.400 0.079 0.000 2.395 158 K HA 0.390 4.717 4.320 0.011 0.000 0.245 158 K C -1.145 175.637 176.600 0.303 0.000 1.017 158 K CA -1.144 55.240 56.287 0.163 0.000 0.852 158 K CB 2.028 34.595 32.500 0.111 0.000 1.311 158 K HN 0.381 nan 8.250 nan 0.000 0.452 159 H N 2.444 121.590 119.070 0.127 0.000 2.782 159 H HA 0.040 4.598 4.556 0.005 0.000 0.285 159 H C -0.482 174.882 175.328 0.060 0.000 1.093 159 H CA 0.574 56.685 56.048 0.105 0.000 1.410 159 H CB 0.263 30.069 29.762 0.073 0.000 1.439 159 H HN 0.364 nan 8.280 nan 0.000 0.469 160 Q N 2.710 122.343 119.800 -0.278 0.000 2.435 160 Q HA -0.264 4.082 4.340 0.011 0.000 0.312 160 Q C -0.857 175.061 176.000 -0.137 0.000 1.333 160 Q CA 1.109 56.739 55.803 -0.289 0.000 0.883 160 Q CB -1.487 26.940 28.738 -0.517 0.000 1.170 160 Q HN 0.877 nan 8.270 nan 0.000 0.443 161 Q N -1.311 118.466 119.800 -0.037 0.000 2.435 161 Q HA 0.541 4.887 4.340 0.011 0.000 0.282 161 Q C -2.699 173.325 176.000 0.039 0.000 1.020 161 Q CA -2.008 53.792 55.803 -0.005 0.000 0.820 161 Q CB 2.090 30.835 28.738 0.011 0.000 1.436 161 Q HN -0.091 nan 8.270 nan 0.000 0.395 162 P HA 0.230 nan 4.420 nan 0.000 0.271 162 P C -0.614 176.714 177.300 0.047 0.000 1.218 162 P CA 0.045 63.170 63.100 0.041 0.000 0.780 162 P CB 0.731 32.442 31.700 0.019 0.000 0.901 163 G N 0.162 108.990 108.800 0.047 0.000 3.176 163 G HA2 0.699 4.665 3.960 0.011 0.000 0.272 163 G HA3 0.699 4.665 3.960 0.011 0.000 0.272 163 G C -1.102 173.782 174.900 -0.026 0.000 1.349 163 G CA -0.659 44.440 45.100 -0.002 0.000 0.953 163 G HN 0.511 nan 8.290 nan 0.000 0.559 164 V N -3.391 116.471 119.914 -0.088 0.000 3.078 164 V HA 0.770 4.897 4.120 0.011 0.000 0.311 164 V C -1.778 174.167 176.094 -0.248 0.000 1.138 164 V CA -1.381 60.884 62.300 -0.059 0.000 1.007 164 V CB 1.674 33.517 31.823 0.034 0.000 1.045 164 V HN 0.658 nan 8.190 nan 0.000 0.432 165 Y N 0.791 121.087 120.300 -0.006 0.000 2.334 165 Y HA 0.599 5.155 4.550 0.011 0.000 0.336 165 Y C -0.141 175.745 175.900 -0.022 0.000 0.960 165 Y CA -0.409 57.654 58.100 -0.061 0.000 1.164 165 Y CB 1.464 39.947 38.460 0.039 0.000 1.155 165 Y HN 0.679 nan 8.280 nan 0.000 0.478 166 D N 4.096 124.465 120.400 -0.051 0.000 2.232 166 D HA 0.240 4.886 4.640 0.011 0.000 0.242 166 D C -0.963 175.298 176.300 -0.066 0.000 1.093 166 D CA -0.046 53.932 54.000 -0.036 0.000 0.845 166 D CB 1.084 41.634 40.800 -0.416 0.000 1.124 166 D HN 0.270 nan 8.370 nan 0.000 0.467 167 F N 0.143 120.304 119.950 0.352 0.000 2.427 167 F HA 0.409 4.942 4.527 0.011 0.000 0.346 167 F C 1.489 177.560 175.800 0.452 0.000 1.120 167 F CA -0.315 57.923 58.000 0.396 0.000 1.033 167 F CB 2.069 41.309 39.000 0.401 0.000 1.126 167 F HN 0.550 nan 8.300 nan 0.000 0.462 168 G N 2.865 111.983 108.800 0.530 0.000 2.179 168 G HA2 -0.284 3.682 3.960 0.011 0.000 0.260 168 G HA3 -0.284 3.682 3.960 0.011 0.000 0.260 168 G C -0.371 174.815 174.900 0.477 0.000 0.977 168 G CA 0.370 45.748 45.100 0.463 0.000 0.641 168 G HN 1.016 nan 8.290 nan 0.000 0.533 169 F N -1.724 118.337 119.950 0.186 0.000 2.741 169 F HA 0.785 5.319 4.527 0.011 0.000 0.311 169 F C -1.128 174.766 175.800 0.156 0.000 1.149 169 F CA -2.673 55.417 58.000 0.150 0.000 0.930 169 F CB 0.765 39.846 39.000 0.135 0.000 1.312 169 F HN 0.041 nan 8.300 nan 0.000 0.450 170 I N 2.051 122.573 120.570 -0.081 0.000 2.404 170 I HA 0.289 4.466 4.170 0.011 0.000 0.293 170 I C -1.096 175.002 176.117 -0.033 0.000 0.992 170 I CA -0.520 60.739 61.300 -0.068 0.000 1.149 170 I CB 1.542 39.627 38.000 0.142 0.000 1.315 170 I HN 0.568 nan 8.210 nan 0.000 0.446 171 D N 4.209 124.553 120.400 -0.093 0.000 2.467 171 D HA 0.191 4.837 4.640 0.011 0.000 0.220 171 D C 0.725 176.886 176.300 -0.232 0.000 1.103 171 D CA -0.038 53.929 54.000 -0.055 0.000 0.886 171 D CB 1.262 42.042 40.800 -0.032 0.000 1.025 171 D HN 0.357 nan 8.370 nan 0.000 0.514 172 S N 1.339 116.916 115.700 -0.205 0.000 2.469 172 S HA -0.147 4.330 4.470 0.011 0.000 0.238 172 S C 1.864 176.036 174.600 -0.714 0.000 0.998 172 S CA 1.050 58.911 58.200 -0.565 0.000 0.957 172 S CB -0.044 62.981 63.200 -0.292 0.000 0.764 172 S HN 0.649 nan 8.310 nan 0.000 0.514 173 S N 0.759 116.213 115.700 -0.410 0.000 2.561 173 S HA 0.127 4.603 4.470 0.011 0.000 0.225 173 S C 1.409 175.794 174.600 -0.358 0.000 0.977 173 S CA 0.304 58.310 58.200 -0.324 0.000 0.926 173 S CB -0.064 63.033 63.200 -0.171 0.000 0.769 173 S HN 0.204 nan 8.310 nan 0.000 0.533 174 K N 0.699 120.797 120.400 -0.504 0.000 2.426 174 K HA 0.201 4.528 4.320 0.011 0.000 0.193 174 K C -0.136 176.261 176.600 -0.337 0.000 1.028 174 K CA 0.199 56.217 56.287 -0.448 0.000 1.047 174 K CB -0.018 32.077 32.500 -0.675 0.000 0.821 174 K HN 0.808 nan 8.250 nan 0.000 0.513 175 Y N -2.818 117.253 120.300 -0.382 0.000 2.644 175 Y HA 0.514 5.070 4.550 0.010 0.000 0.338 175 Y C -0.387 175.424 175.900 -0.148 0.000 1.119 175 Y CA -1.319 56.643 58.100 -0.230 0.000 1.060 175 Y CB 0.698 39.022 38.460 -0.228 0.000 1.294 175 Y HN -0.344 nan 8.280 nan 0.000 0.472 176 T N 1.998 116.606 114.554 0.089 0.000 2.867 176 T HA 0.600 4.956 4.350 0.011 0.000 0.282 176 T C 0.437 175.211 174.700 0.123 0.000 1.000 176 T CA 0.521 62.639 62.100 0.030 0.000 1.042 176 T CB 0.817 69.710 68.868 0.041 0.000 0.973 176 T HN 1.478 nan 8.240 nan 0.000 0.465 177 G N 2.856 111.694 108.800 0.063 0.000 2.553 177 G HA2 -0.169 3.797 3.960 0.011 0.000 0.242 177 G HA3 -0.169 3.797 3.960 0.011 0.000 0.242 177 G C -0.136 174.865 174.900 0.169 0.000 1.277 177 G CA -0.293 44.860 45.100 0.088 0.000 0.910 177 G HN 0.855 nan 8.290 nan 0.000 0.576 178 S N -0.676 115.091 115.700 0.112 0.000 2.621 178 S HA 0.722 5.198 4.470 0.011 0.000 0.302 178 S C 0.478 175.017 174.600 -0.102 0.000 1.093 178 S CA -0.583 57.677 58.200 0.099 0.000 1.017 178 S CB 1.357 64.583 63.200 0.043 0.000 1.077 178 S HN 0.658 nan 8.310 nan 0.000 0.517 179 L N 1.718 122.814 121.223 -0.211 0.000 2.436 179 L HA 0.368 4.715 4.340 0.011 0.000 0.265 179 L C 0.257 176.899 176.870 -0.380 0.000 1.168 179 L CA -0.070 54.468 54.840 -0.502 0.000 0.815 179 L CB 0.676 42.335 42.059 -0.668 0.000 1.109 179 L HN 0.515 nan 8.230 nan 0.000 0.462 180 T N 0.860 115.095 114.554 -0.530 0.000 2.807 180 T HA 0.490 4.847 4.350 0.011 0.000 0.279 180 T C -0.881 173.626 174.700 -0.321 0.000 0.993 180 T CA -0.382 61.542 62.100 -0.294 0.000 0.970 180 T CB 0.741 69.451 68.868 -0.263 0.000 0.950 180 T HN 0.140 nan 8.240 nan 0.000 0.441 181 Y N 0.931 121.176 120.300 -0.091 0.000 2.457 181 Y HA 0.643 5.200 4.550 0.012 0.000 0.333 181 Y C 0.892 176.788 175.900 -0.006 0.000 1.119 181 Y CA -0.546 57.507 58.100 -0.079 0.000 1.143 181 Y CB 2.155 40.562 38.460 -0.088 0.000 1.230 181 Y HN 0.503 nan 8.280 nan 0.000 0.469 182 T N 0.945 115.602 114.554 0.172 0.000 2.909 182 T HA 0.585 4.942 4.350 0.011 0.000 0.299 182 T C -0.248 174.548 174.700 0.159 0.000 1.073 182 T CA -0.644 61.547 62.100 0.153 0.000 0.999 182 T CB 0.861 69.823 68.868 0.157 0.000 1.098 182 T HN 0.902 nan 8.240 nan 0.000 0.477 183 G N 1.638 110.525 108.800 0.145 0.000 2.467 183 G HA2 0.517 4.483 3.960 0.011 0.000 0.257 183 G HA3 0.517 4.483 3.960 0.011 0.000 0.257 183 G C -0.615 174.393 174.900 0.181 0.000 1.227 183 G CA -0.241 44.941 45.100 0.137 0.000 0.835 183 G HN 0.705 nan 8.290 nan 0.000 0.556 184 V N 1.957 121.978 119.914 0.177 0.000 2.483 184 V HA 0.263 4.390 4.120 0.011 0.000 0.295 184 V C -0.555 175.585 176.094 0.076 0.000 1.035 184 V CA -0.674 61.749 62.300 0.205 0.000 0.896 184 V CB 1.836 33.845 31.823 0.310 0.000 0.986 184 V HN 0.798 nan 8.190 nan 0.000 0.447 185 D N 3.489 123.928 120.400 0.065 0.000 2.412 185 D HA 0.201 4.847 4.640 0.011 0.000 0.224 185 D C 0.531 176.752 176.300 -0.131 0.000 1.093 185 D CA -0.513 53.467 54.000 -0.032 0.000 0.850 185 D CB 0.847 41.651 40.800 0.006 0.000 1.046 185 D HN 0.584 nan 8.370 nan 0.000 0.507 186 N N 1.551 120.050 118.700 -0.335 0.000 2.276 186 N HA -0.078 4.668 4.740 0.011 0.000 0.212 186 N C 0.970 176.219 175.510 -0.435 0.000 1.127 186 N CA -0.073 52.598 53.050 -0.631 0.000 0.834 186 N CB -0.012 37.533 38.487 -1.570 0.000 1.014 186 N HN 0.204 nan 8.380 nan 0.000 0.491 187 S N -0.636 114.913 115.700 -0.252 0.000 2.469 187 S HA -0.085 4.392 4.470 0.011 0.000 0.238 187 S C 1.279 175.771 174.600 -0.179 0.000 0.998 187 S CA 0.656 58.742 58.200 -0.188 0.000 0.957 187 S CB -0.138 62.990 63.200 -0.120 0.000 0.764 187 S HN 0.193 nan 8.310 nan 0.000 0.514 188 Q N 0.182 119.866 119.800 -0.193 0.000 2.179 188 Q HA 0.315 4.661 4.340 0.011 0.000 0.213 188 Q C 1.151 176.855 176.000 -0.493 0.000 0.833 188 Q CA 0.502 56.155 55.803 -0.249 0.000 0.990 188 Q CB 0.573 29.234 28.738 -0.128 0.000 1.132 188 Q HN 0.755 nan 8.270 nan 0.000 0.493 189 G N 0.695 109.271 108.800 -0.374 0.000 2.159 189 G HA2 -0.266 3.700 3.960 0.011 0.000 0.256 189 G HA3 -0.266 3.700 3.960 0.011 0.000 0.256 189 G C -0.121 174.704 174.900 -0.124 0.000 0.977 189 G CA 0.070 45.003 45.100 -0.279 0.000 0.652 189 G HN 0.234 nan 8.290 nan 0.000 0.531 190 F N -1.350 118.684 119.950 0.141 0.000 2.509 190 F HA 0.738 5.272 4.527 0.012 0.000 0.334 190 F C 0.378 176.370 175.800 0.320 0.000 1.060 190 F CA -2.012 56.153 58.000 0.275 0.000 0.997 190 F CB 0.604 39.727 39.000 0.204 0.000 1.271 190 F HN 0.014 nan 8.300 nan 0.000 0.488 191 W N 1.475 123.213 121.300 0.731 0.000 1.864 191 W HA 0.414 5.081 4.660 0.012 0.000 0.425 191 W C 0.283 177.118 176.519 0.527 0.000 0.791 191 W CA -0.135 57.591 57.345 0.635 0.000 1.650 191 W CB 0.365 30.193 29.460 0.613 0.000 1.791 191 W HN 0.184 nan 8.180 nan 0.000 0.266 192 S N 3.152 119.168 115.700 0.528 0.000 2.554 192 S HA 0.754 5.231 4.470 0.011 0.000 0.278 192 S C -0.580 174.252 174.600 0.386 0.000 1.242 192 S CA -0.565 57.854 58.200 0.364 0.000 1.051 192 S CB 0.287 63.599 63.200 0.187 0.000 0.986 192 S HN 0.256 nan 8.310 nan 0.000 0.502 193 F N 1.728 121.783 119.950 0.174 0.000 2.664 193 F HA 0.610 5.143 4.527 0.010 0.000 0.317 193 F C -0.574 175.267 175.800 0.069 0.000 1.108 193 F CA -1.294 56.773 58.000 0.111 0.000 0.957 193 F CB 0.817 39.880 39.000 0.105 0.000 1.365 193 F HN 0.387 nan 8.300 nan 0.000 0.475 194 N N 0.524 119.300 118.700 0.128 0.000 2.417 194 N HA 0.633 5.379 4.740 0.011 0.000 0.300 194 N C -1.474 174.026 175.510 -0.016 0.000 1.102 194 N CA -0.608 52.430 53.050 -0.019 0.000 0.886 194 N CB 2.647 41.151 38.487 0.029 0.000 1.203 194 N HN 0.690 nan 8.380 nan 0.000 0.496 195 V N -0.674 119.113 119.914 -0.212 0.000 2.628 195 V HA 0.422 4.549 4.120 0.011 0.000 0.306 195 V C 0.249 176.215 176.094 -0.214 0.000 1.045 195 V CA -0.560 61.596 62.300 -0.239 0.000 0.905 195 V CB 2.078 33.666 31.823 -0.392 0.000 0.997 195 V HN 0.542 nan 8.190 nan 0.000 0.436 196 D N 2.044 122.363 120.400 -0.135 0.000 2.271 196 D HA 0.136 4.783 4.640 0.011 0.000 0.206 196 D C 0.930 177.178 176.300 -0.087 0.000 0.967 196 D CA 1.662 55.610 54.000 -0.087 0.000 0.867 196 D CB 0.792 41.558 40.800 -0.056 0.000 0.960 196 D HN 0.950 nan 8.370 nan 0.000 0.509 197 S N -1.000 114.634 115.700 -0.111 0.000 2.611 197 S HA 0.529 5.005 4.470 0.011 0.000 0.268 197 S C -1.416 173.154 174.600 -0.049 0.000 1.156 197 S CA -1.067 57.080 58.200 -0.087 0.000 0.817 197 S CB 1.463 64.589 63.200 -0.124 0.000 1.122 197 S HN 0.157 nan 8.310 nan 0.000 0.466 198 Y N -1.296 118.955 120.300 -0.081 0.000 2.588 198 Y HA 0.867 5.423 4.550 0.010 0.000 0.343 198 Y C -1.069 174.732 175.900 -0.165 0.000 1.065 198 Y CA -0.909 57.102 58.100 -0.149 0.000 1.038 198 Y CB 1.608 40.079 38.460 0.017 0.000 1.297 198 Y HN 0.687 nan 8.280 nan 0.000 0.467 199 T N 2.645 117.067 114.554 -0.220 0.000 2.881 199 T HA 0.727 5.084 4.350 0.011 0.000 0.291 199 T C -0.901 173.777 174.700 -0.037 0.000 0.990 199 T CA -0.477 61.519 62.100 -0.174 0.000 0.976 199 T CB 1.083 69.855 68.868 -0.160 0.000 0.970 199 T HN 0.945 nan 8.240 nan 0.000 0.438 200 A N 2.857 125.794 122.820 0.194 0.000 2.394 200 A HA 0.765 5.092 4.320 0.011 0.000 0.333 200 A C 1.226 178.921 177.584 0.186 0.000 1.397 200 A CA 0.121 52.403 52.037 0.408 0.000 0.884 200 A CB -0.519 18.850 19.000 0.616 0.000 1.147 200 A HN 1.315 nan 8.150 nan 0.000 0.505 201 G N 2.265 111.142 108.800 0.129 0.000 2.672 201 G HA2 -0.364 3.603 3.960 0.011 0.000 0.332 201 G HA3 -0.364 3.603 3.960 0.011 0.000 0.332 201 G C 1.337 176.231 174.900 -0.011 0.000 1.213 201 G CA 0.995 46.104 45.100 0.015 0.000 0.980 201 G HN 1.266 nan 8.290 nan 0.000 0.548 202 S N 1.720 117.402 115.700 -0.030 0.000 2.593 202 S HA 0.245 4.721 4.470 0.011 0.000 0.217 202 S C 0.730 175.311 174.600 -0.030 0.000 0.966 202 S CA 0.806 58.986 58.200 -0.033 0.000 0.914 202 S CB 0.212 63.389 63.200 -0.038 0.000 0.776 202 S HN 0.574 nan 8.310 nan 0.000 0.523 203 Q N 0.995 120.788 119.800 -0.013 0.000 2.342 203 Q HA 0.568 4.914 4.340 0.011 0.000 0.267 203 Q C -0.896 175.055 176.000 -0.083 0.000 1.038 203 Q CA -0.223 55.568 55.803 -0.020 0.000 0.832 203 Q CB 2.087 30.846 28.738 0.035 0.000 1.323 203 Q HN 0.069 nan 8.270 nan 0.000 0.448 204 S N -0.198 115.397 115.700 -0.175 0.000 2.607 204 S HA 0.935 5.411 4.470 0.011 0.000 0.303 204 S C -0.333 173.948 174.600 -0.531 0.000 1.086 204 S CA -0.622 57.350 58.200 -0.379 0.000 0.995 204 S CB 1.954 64.996 63.200 -0.264 0.000 1.084 204 S HN 0.778 nan 8.310 nan 0.000 0.507 205 G N 0.244 108.476 108.800 -0.947 0.000 2.721 205 G HA2 0.534 4.501 3.960 0.011 0.000 0.296 205 G HA3 0.534 4.501 3.960 0.011 0.000 0.296 205 G C -1.870 172.865 174.900 -0.275 0.000 1.383 205 G CA -0.701 44.075 45.100 -0.540 0.000 0.788 205 G HN 0.553 nan 8.290 nan 0.000 0.500 206 D N -0.449 119.989 120.400 0.064 0.000 2.383 206 D HA 0.451 5.098 4.640 0.011 0.000 0.248 206 D C 1.015 177.489 176.300 0.289 0.000 1.170 206 D CA 0.243 54.311 54.000 0.112 0.000 0.977 206 D CB 1.320 42.173 40.800 0.087 0.000 1.120 206 D HN 0.514 nan 8.370 nan 0.000 0.481 207 G N -0.873 108.012 108.800 0.143 0.000 2.683 207 G HA2 0.466 4.433 3.960 0.011 0.000 0.260 207 G HA3 0.466 4.433 3.960 0.011 0.000 0.260 207 G C -0.595 174.411 174.900 0.178 0.000 1.238 207 G CA -0.118 44.991 45.100 0.015 0.000 0.934 207 G HN 0.501 nan 8.290 nan 0.000 0.534 208 F N -2.619 117.388 119.950 0.095 0.000 3.122 208 F HA 0.674 5.207 4.527 0.010 0.000 0.325 208 F C -0.315 175.509 175.800 0.040 0.000 1.162 208 F CA -0.951 57.088 58.000 0.065 0.000 0.876 208 F CB 0.984 40.015 39.000 0.051 0.000 1.429 208 F HN 0.743 nan 8.300 nan 0.000 0.484 209 S N -0.152 115.727 115.700 0.298 0.000 2.607 209 S HA 1.009 5.485 4.470 0.011 0.000 0.303 209 S C -0.626 174.120 174.600 0.244 0.000 1.086 209 S CA -0.166 58.102 58.200 0.114 0.000 0.995 209 S CB 1.596 64.835 63.200 0.066 0.000 1.084 209 S HN 1.783 nan 8.310 nan 0.000 0.507 210 G N 0.111 108.910 108.800 -0.001 0.000 2.649 210 G HA2 0.626 4.592 3.960 0.011 0.000 0.290 210 G HA3 0.626 4.592 3.960 0.011 0.000 0.290 210 G C -1.279 173.654 174.900 0.055 0.000 1.426 210 G CA -0.789 44.424 45.100 0.188 0.000 0.794 210 G HN 1.337 nan 8.290 nan 0.000 0.483 211 I N -1.989 118.771 120.570 0.316 0.000 2.603 211 I HA 0.857 5.033 4.170 0.011 0.000 0.300 211 I C 0.208 176.691 176.117 0.611 0.000 1.017 211 I CA -1.321 60.216 61.300 0.396 0.000 1.098 211 I CB 2.445 40.550 38.000 0.175 0.000 1.279 211 I HN 0.655 nan 8.210 nan 0.000 0.437 212 A N 3.489 126.752 122.820 0.738 0.000 2.310 212 A HA 0.456 4.783 4.320 0.011 0.000 0.300 212 A C -0.750 177.204 177.584 0.617 0.000 1.269 212 A CA -0.095 52.355 52.037 0.688 0.000 0.909 212 A CB -0.062 19.247 19.000 0.516 0.000 1.144 212 A HN 0.738 nan 8.150 nan 0.000 0.540 213 D N 2.641 123.339 120.400 0.497 0.000 2.389 213 D HA 0.215 4.862 4.640 0.011 0.000 0.256 213 D C 1.310 177.802 176.300 0.319 0.000 1.239 213 D CA 0.286 54.518 54.000 0.386 0.000 0.925 213 D CB 1.057 42.042 40.800 0.308 0.000 1.145 213 D HN 0.454 nan 8.370 nan 0.000 0.542 214 T N -0.300 114.426 114.554 0.288 0.000 3.007 214 T HA 0.006 4.363 4.350 0.011 0.000 0.270 214 T C 1.739 176.582 174.700 0.239 0.000 1.107 214 T CA 0.825 63.067 62.100 0.238 0.000 1.118 214 T CB 0.015 69.024 68.868 0.234 0.000 0.889 214 T HN 0.302 nan 8.240 nan 0.000 0.506 215 G N 0.561 109.501 108.800 0.233 0.000 2.920 215 G HA2 0.214 4.181 3.960 0.011 0.000 0.208 215 G HA3 0.214 4.181 3.960 0.011 0.000 0.208 215 G C 0.332 175.342 174.900 0.184 0.000 1.159 215 G CA -0.035 45.188 45.100 0.206 0.000 0.784 215 G HN 0.509 nan 8.290 nan 0.000 0.535 216 T N 0.313 114.980 114.554 0.188 0.000 2.771 216 T HA 0.359 4.716 4.350 0.011 0.000 0.281 216 T C 1.356 176.148 174.700 0.154 0.000 0.982 216 T CA -0.363 61.823 62.100 0.143 0.000 0.978 216 T CB 1.873 70.809 68.868 0.114 0.000 0.930 216 T HN -0.025 nan 8.240 nan 0.000 0.447 217 T N 3.305 117.929 114.554 0.117 0.000 2.777 217 T HA 0.084 4.440 4.350 0.011 0.000 0.266 217 T C 0.969 175.729 174.700 0.099 0.000 1.040 217 T CA 1.069 63.248 62.100 0.133 0.000 1.141 217 T CB -0.097 68.805 68.868 0.057 0.000 0.868 217 T HN 0.338 nan 8.240 nan 0.000 0.444 218 L N 0.049 121.278 121.223 0.010 0.000 2.421 218 L HA 0.594 4.941 4.340 0.011 0.000 0.267 218 L C -0.551 176.312 176.870 -0.012 0.000 1.036 218 L CA -1.319 53.507 54.840 -0.024 0.000 0.829 218 L CB 0.557 42.544 42.059 -0.121 0.000 1.437 218 L HN 0.047 nan 8.230 nan 0.000 0.488 219 L N 1.838 123.018 121.223 -0.072 0.000 2.264 219 L HA 0.417 4.764 4.340 0.011 0.000 0.287 219 L C -0.866 175.836 176.870 -0.279 0.000 1.039 219 L CA 0.057 54.797 54.840 -0.167 0.000 0.829 219 L CB 0.288 42.233 42.059 -0.190 0.000 1.211 219 L HN 0.281 nan 8.230 nan 0.000 0.427 220 L N 6.801 127.843 121.223 -0.302 0.000 2.262 220 L HA 0.507 4.854 4.340 0.011 0.000 0.288 220 L C -0.420 176.193 176.870 -0.427 0.000 1.035 220 L CA -0.268 54.389 54.840 -0.305 0.000 0.820 220 L CB 0.925 42.845 42.059 -0.231 0.000 1.204 220 L HN 0.550 nan 8.230 nan 0.000 0.424 221 L N 1.228 122.191 121.223 -0.433 0.000 2.279 221 L HA 0.535 4.882 4.340 0.011 0.000 0.262 221 L C -0.310 176.305 176.870 -0.426 0.000 1.019 221 L CA -1.199 53.320 54.840 -0.536 0.000 0.823 221 L CB 1.673 43.357 42.059 -0.625 0.000 1.358 221 L HN 0.418 nan 8.230 nan 0.000 0.432 222 D N 0.504 120.619 120.400 -0.475 0.000 2.423 222 D HA -0.041 4.606 4.640 0.011 0.000 0.238 222 D C 0.516 176.681 176.300 -0.225 0.000 1.142 222 D CA 0.091 53.897 54.000 -0.322 0.000 0.884 222 D CB 0.892 41.502 40.800 -0.316 0.000 1.199 222 D HN 0.438 nan 8.370 nan 0.000 0.438 223 D N 0.412 120.729 120.400 -0.138 0.000 2.158 223 D HA -0.172 4.474 4.640 0.011 0.000 0.197 223 D C 1.966 178.238 176.300 -0.047 0.000 0.995 223 D CA 1.439 55.402 54.000 -0.062 0.000 0.846 223 D CB -0.102 40.681 40.800 -0.029 0.000 0.941 223 D HN 0.428 nan 8.370 nan 0.000 0.456 224 S N 0.151 115.814 115.700 -0.062 0.000 2.370 224 S HA -0.142 4.335 4.470 0.011 0.000 0.226 224 S C 2.281 176.859 174.600 -0.037 0.000 1.033 224 S CA 1.253 59.436 58.200 -0.029 0.000 1.011 224 S CB -0.747 62.446 63.200 -0.011 0.000 0.852 224 S HN 0.130 nan 8.310 nan 0.000 0.457 225 V N 1.794 121.627 119.914 -0.135 0.000 2.379 225 V HA -0.086 4.041 4.120 0.011 0.000 0.245 225 V C 2.691 178.708 176.094 -0.128 0.000 1.044 225 V CA 1.392 63.580 62.300 -0.187 0.000 1.036 225 V CB -0.881 30.655 31.823 -0.477 0.000 0.664 225 V HN 0.444 nan 8.190 nan 0.000 0.453 226 V N 0.003 119.825 119.914 -0.152 0.000 2.287 226 V HA -0.274 3.853 4.120 0.011 0.000 0.248 226 V C 2.609 178.681 176.094 -0.037 0.000 1.053 226 V CA 2.422 64.662 62.300 -0.099 0.000 1.027 226 V CB -0.903 30.899 31.823 -0.035 0.000 0.646 226 V HN 0.536 nan 8.190 nan 0.000 0.447 227 S N -0.885 114.814 115.700 -0.000 0.000 2.359 227 S HA -0.339 4.138 4.470 0.011 0.000 0.224 227 S C 2.043 176.660 174.600 0.029 0.000 1.035 227 S CA 2.099 60.321 58.200 0.037 0.000 1.018 227 S CB -0.384 62.855 63.200 0.065 0.000 0.876 227 S HN 0.694 nan 8.310 nan 0.000 0.448 228 Q N -0.699 119.123 119.800 0.037 0.000 2.096 228 Q HA -0.209 4.138 4.340 0.011 0.000 0.204 228 Q C 1.960 177.970 176.000 0.017 0.000 0.982 228 Q CA 1.620 57.456 55.803 0.055 0.000 0.850 228 Q CB -0.236 28.576 28.738 0.124 0.000 0.901 228 Q HN 0.686 nan 8.270 nan 0.000 0.422 229 Y N -0.267 119.948 120.300 -0.141 0.000 2.089 229 Y HA -0.277 4.278 4.550 0.009 0.000 0.282 229 Y C 1.577 177.265 175.900 -0.353 0.000 1.139 229 Y CA 2.072 60.001 58.100 -0.286 0.000 1.123 229 Y CB -0.512 37.637 38.460 -0.519 0.000 0.980 229 Y HN 0.182 nan 8.280 nan 0.000 0.493 230 Y N -0.101 120.106 120.300 -0.156 0.000 2.497 230 Y HA -0.180 4.375 4.550 0.009 0.000 0.292 230 Y C 2.800 178.613 175.900 -0.146 0.000 1.137 230 Y CA 0.833 58.798 58.100 -0.225 0.000 1.285 230 Y CB -0.427 37.777 38.460 -0.428 0.000 0.991 230 Y HN 0.284 nan 8.280 nan 0.000 0.556 231 S N 0.013 115.708 115.700 -0.008 0.000 2.447 231 S HA -0.221 4.256 4.470 0.011 0.000 0.233 231 S C 1.399 175.968 174.600 -0.051 0.000 1.006 231 S CA 1.096 59.298 58.200 0.003 0.000 0.957 231 S CB -0.280 62.927 63.200 0.011 0.000 0.773 231 S HN 0.582 nan 8.310 nan 0.000 0.507 232 Q N 0.457 120.167 119.800 -0.151 0.000 2.320 232 Q HA 0.313 4.659 4.340 0.011 0.000 0.201 232 Q C -0.794 175.087 176.000 -0.198 0.000 0.910 232 Q CA -0.077 55.615 55.803 -0.185 0.000 0.946 232 Q CB 0.737 29.317 28.738 -0.264 0.000 1.062 232 Q HN 0.388 nan 8.270 nan 0.000 0.503 233 V N 0.969 120.797 119.914 -0.143 0.000 2.350 233 V HA 0.156 4.282 4.120 0.011 0.000 0.285 233 V C 0.021 176.125 176.094 0.017 0.000 1.014 233 V CA -0.673 61.569 62.300 -0.098 0.000 0.831 233 V CB 1.606 33.391 31.823 -0.065 0.000 1.000 233 V HN 0.046 nan 8.190 nan 0.000 0.433 234 S N 3.973 119.675 115.700 0.004 0.000 2.544 234 S HA 0.366 4.842 4.470 0.011 0.000 0.290 234 S C 1.397 176.049 174.600 0.087 0.000 1.276 234 S CA 1.016 59.239 58.200 0.038 0.000 1.075 234 S CB 0.027 63.242 63.200 0.024 0.000 0.849 234 S HN 1.792 nan 8.310 nan 0.000 0.494 235 G N 3.048 111.902 108.800 0.090 0.000 2.168 235 G HA2 -0.206 3.761 3.960 0.011 0.000 0.263 235 G HA3 -0.206 3.761 3.960 0.011 0.000 0.263 235 G C 0.270 175.260 174.900 0.150 0.000 0.977 235 G CA 0.171 45.333 45.100 0.104 0.000 0.659 235 G HN 1.383 nan 8.290 nan 0.000 0.533 236 A N -0.114 122.828 122.820 0.203 0.000 2.511 236 A HA 0.600 4.927 4.320 0.011 0.000 0.242 236 A C 0.550 178.261 177.584 0.212 0.000 1.069 236 A CA 1.212 53.418 52.037 0.282 0.000 0.763 236 A CB 0.191 19.416 19.000 0.373 0.000 1.001 236 A HN 1.448 nan 8.150 nan 0.000 0.498 237 Q N 1.660 121.535 119.800 0.125 0.000 2.456 237 Q HA 0.513 4.859 4.340 0.011 0.000 0.284 237 Q C -1.208 174.652 176.000 -0.233 0.000 1.061 237 Q CA -0.945 54.845 55.803 -0.022 0.000 0.799 237 Q CB 1.146 29.869 28.738 -0.026 0.000 1.445 237 Q HN 0.710 nan 8.270 nan 0.000 0.411 238 Q N 0.828 120.365 119.800 -0.439 0.000 2.314 238 Q HA 0.226 4.573 4.340 0.011 0.000 0.258 238 Q C -1.189 174.644 176.000 -0.277 0.000 0.954 238 Q CA 0.095 55.574 55.803 -0.540 0.000 0.890 238 Q CB 0.867 29.240 28.738 -0.608 0.000 1.210 238 Q HN 0.496 nan 8.270 nan 0.000 0.410 239 D N 0.600 120.862 120.400 -0.230 0.000 2.476 239 D HA 0.081 4.728 4.640 0.011 0.000 0.251 239 D C 0.418 176.641 176.300 -0.129 0.000 1.291 239 D CA -0.386 53.526 54.000 -0.147 0.000 0.939 239 D CB 1.130 41.857 40.800 -0.122 0.000 1.221 239 D HN 0.467 nan 8.370 nan 0.000 0.567 240 S N 3.160 118.793 115.700 -0.112 0.000 2.474 240 S HA -0.126 4.351 4.470 0.011 0.000 0.235 240 S C 1.359 175.916 174.600 -0.071 0.000 0.997 240 S CA 0.434 58.579 58.200 -0.092 0.000 0.949 240 S CB -0.061 63.092 63.200 -0.079 0.000 0.766 240 S HN 0.416 nan 8.310 nan 0.000 0.517 241 N N 2.616 121.277 118.700 -0.065 0.000 2.188 241 N HA 0.086 4.832 4.740 0.011 0.000 0.184 241 N C 1.836 177.316 175.510 -0.050 0.000 1.018 241 N CA 1.509 54.529 53.050 -0.050 0.000 0.858 241 N CB -0.667 37.793 38.487 -0.045 0.000 0.989 241 N HN 0.634 nan 8.380 nan 0.000 0.426 242 A N -0.413 122.369 122.820 -0.063 0.000 2.030 242 A HA 0.392 4.718 4.320 0.011 0.000 0.215 242 A C 1.536 179.080 177.584 -0.065 0.000 1.164 242 A CA 1.304 53.306 52.037 -0.059 0.000 0.697 242 A CB -0.102 18.852 19.000 -0.076 0.000 0.827 242 A HN 0.352 nan 8.150 nan 0.000 0.457 243 G N -3.363 105.389 108.800 -0.080 0.000 2.175 243 G HA2 0.381 4.348 3.960 0.011 0.000 0.182 243 G HA3 0.381 4.348 3.960 0.011 0.000 0.182 243 G C 0.919 175.762 174.900 -0.096 0.000 1.003 243 G CA 0.413 45.463 45.100 -0.083 0.000 0.666 243 G HN 2.085 nan 8.290 nan 0.000 0.506 244 G N -1.378 107.349 108.800 -0.122 0.000 2.403 244 G HA2 0.447 4.413 3.960 0.011 0.000 0.223 244 G HA3 0.447 4.413 3.960 0.011 0.000 0.223 244 G C -0.900 173.878 174.900 -0.204 0.000 1.287 244 G CA -0.224 44.794 45.100 -0.137 0.000 0.982 244 G HN 0.739 nan 8.290 nan 0.000 0.471 245 Y N 0.653 120.808 120.300 -0.241 0.000 2.359 245 Y HA 0.452 5.007 4.550 0.009 0.000 0.330 245 Y C 1.167 176.894 175.900 -0.287 0.000 1.143 245 Y CA 0.599 58.480 58.100 -0.365 0.000 1.318 245 Y CB 1.376 39.278 38.460 -0.930 0.000 1.234 245 Y HN 0.638 nan 8.280 nan 0.000 0.522 246 V N 1.862 121.711 119.914 -0.107 0.000 3.074 246 V HA 0.894 5.020 4.120 0.011 0.000 0.314 246 V C -1.024 174.992 176.094 -0.130 0.000 1.117 246 V CA -1.326 60.809 62.300 -0.274 0.000 1.014 246 V CB 2.167 33.850 31.823 -0.234 0.000 1.057 246 V HN 0.659 nan 8.190 nan 0.000 0.438 247 F N -1.069 118.919 119.950 0.064 0.000 2.773 247 F HA 0.703 5.233 4.527 0.005 0.000 0.314 247 F C -0.820 175.021 175.800 0.067 0.000 1.160 247 F CA -1.052 56.995 58.000 0.078 0.000 0.920 247 F CB 0.792 39.867 39.000 0.125 0.000 1.323 247 F HN 0.742 nan 8.300 nan 0.000 0.457 248 D N 0.377 120.955 120.400 0.295 0.000 2.424 248 D HA 0.140 4.786 4.640 0.011 0.000 0.244 248 D C 0.727 177.208 176.300 0.302 0.000 1.134 248 D CA -0.111 54.004 54.000 0.192 0.000 0.881 248 D CB 1.403 42.286 40.800 0.138 0.000 1.191 248 D HN 0.716 nan 8.370 nan 0.000 0.445 249 c N 2.125 120.831 118.600 0.176 0.000 2.422 249 c HA -0.085 4.491 4.570 0.011 0.000 0.286 249 c C 2.383 176.587 174.090 0.189 0.000 1.412 249 c CA 1.063 57.507 56.329 0.191 0.000 1.786 249 c CB -1.593 40.974 42.510 0.095 0.000 1.835 249 c HN 0.769 nan 8.230 nan 0.000 0.533 250 S N -0.935 114.854 115.700 0.149 0.000 2.575 250 S HA 0.014 4.491 4.470 0.011 0.000 0.215 250 S C 0.505 175.162 174.600 0.095 0.000 0.966 250 S CA 0.115 58.378 58.200 0.106 0.000 0.911 250 S CB -0.595 62.650 63.200 0.074 0.000 0.780 250 S HN 0.507 nan 8.310 nan 0.000 0.514 251 T N 3.766 118.396 114.554 0.127 0.000 2.937 251 T HA 0.088 4.444 4.350 0.011 0.000 0.316 251 T C -0.072 174.631 174.700 0.004 0.000 1.079 251 T CA 0.306 62.441 62.100 0.059 0.000 1.131 251 T CB -0.046 68.851 68.868 0.048 0.000 1.000 251 T HN 0.491 nan 8.240 nan 0.000 0.549 252 N N 2.654 121.338 118.700 -0.027 0.000 2.415 252 N HA 0.313 5.059 4.740 0.011 0.000 0.246 252 N C -0.597 174.857 175.510 -0.093 0.000 1.078 252 N CA -0.308 52.719 53.050 -0.038 0.000 0.942 252 N CB 0.459 38.928 38.487 -0.030 0.000 1.140 252 N HN 0.417 nan 8.380 nan 0.000 0.501 253 L N 3.614 124.781 121.223 -0.092 0.000 2.325 253 L HA 0.539 4.885 4.340 0.011 0.000 0.279 253 L C -1.874 174.963 176.870 -0.055 0.000 1.054 253 L CA -2.018 52.743 54.840 -0.132 0.000 0.804 253 L CB 0.942 42.943 42.059 -0.097 0.000 1.200 253 L HN 0.280 nan 8.230 nan 0.000 0.436 254 P HA 0.125 nan 4.420 nan 0.000 0.272 254 P C -1.167 176.230 177.300 0.162 0.000 1.230 254 P CA -0.452 62.632 63.100 -0.026 0.000 0.788 254 P CB 0.527 32.136 31.700 -0.152 0.000 0.949 255 D N 0.052 120.536 120.400 0.141 0.000 2.354 255 D HA 0.310 4.957 4.640 0.011 0.000 0.247 255 D C -0.705 175.775 176.300 0.298 0.000 1.138 255 D CA 0.272 54.383 54.000 0.184 0.000 0.958 255 D CB 0.366 41.220 40.800 0.090 0.000 1.144 255 D HN 0.241 nan 8.370 nan 0.000 0.458 256 F N 0.641 120.664 119.950 0.121 0.000 2.518 256 F HA 0.368 4.901 4.527 0.010 0.000 0.323 256 F C -0.504 175.373 175.800 0.128 0.000 1.129 256 F CA -0.407 57.669 58.000 0.126 0.000 0.920 256 F CB 1.242 40.252 39.000 0.017 0.000 1.160 256 F HN 0.267 nan 8.300 nan 0.000 0.440 257 S N 5.091 120.462 115.700 -0.547 0.000 2.627 257 S HA 0.906 5.382 4.470 0.011 0.000 0.283 257 S C -1.196 173.155 174.600 -0.415 0.000 1.127 257 S CA -0.453 57.561 58.200 -0.310 0.000 0.863 257 S CB 1.595 64.686 63.200 -0.181 0.000 1.121 257 S HN 1.130 nan 8.310 nan 0.000 0.479 258 V N -1.110 118.701 119.914 -0.172 0.000 2.914 258 V HA 0.895 5.021 4.120 0.011 0.000 0.314 258 V C -0.184 175.804 176.094 -0.177 0.000 1.084 258 V CA -0.681 61.544 62.300 -0.125 0.000 0.963 258 V CB 1.427 33.249 31.823 -0.001 0.000 1.025 258 V HN 1.058 nan 8.190 nan 0.000 0.432 259 S N 3.254 118.856 115.700 -0.162 0.000 2.429 259 S HA 0.747 5.223 4.470 0.011 0.000 0.302 259 S C -0.671 173.854 174.600 -0.125 0.000 1.115 259 S CA -0.551 57.555 58.200 -0.158 0.000 1.095 259 S CB -0.001 63.122 63.200 -0.129 0.000 0.987 259 S HN 0.665 nan 8.310 nan 0.000 0.474 260 I N 4.217 124.724 120.570 -0.105 0.000 2.420 260 I HA 0.275 4.452 4.170 0.011 0.000 0.282 260 I C 0.440 176.570 176.117 0.022 0.000 1.019 260 I CA -0.522 60.743 61.300 -0.057 0.000 1.130 260 I CB 1.608 39.499 38.000 -0.181 0.000 1.262 260 I HN 0.717 nan 8.210 nan 0.000 0.454 261 S N 4.823 120.540 115.700 0.028 0.000 3.491 261 S HA -0.229 4.248 4.470 0.011 0.000 0.371 261 S C 1.272 175.905 174.600 0.055 0.000 0.980 261 S CA 0.947 59.175 58.200 0.046 0.000 1.204 261 S CB -1.060 62.181 63.200 0.068 0.000 0.915 261 S HN 1.318 nan 8.310 nan 0.000 0.482 262 G N -0.366 108.456 108.800 0.036 0.000 2.241 262 G HA2 -0.348 3.618 3.960 0.011 0.000 0.244 262 G HA3 -0.348 3.618 3.960 0.011 0.000 0.244 262 G C -0.120 174.820 174.900 0.066 0.000 0.998 262 G CA 0.245 45.369 45.100 0.039 0.000 0.621 262 G HN 0.993 nan 8.290 nan 0.000 0.519 263 Y N 2.379 122.642 120.300 -0.061 0.000 2.320 263 Y HA 0.596 5.152 4.550 0.010 0.000 0.334 263 Y C 0.099 175.941 175.900 -0.098 0.000 1.055 263 Y CA -0.165 57.891 58.100 -0.074 0.000 1.143 263 Y CB 1.510 39.917 38.460 -0.088 0.000 1.193 263 Y HN 0.054 nan 8.280 nan 0.000 0.477 264 T N 6.499 120.624 114.554 -0.714 0.000 2.738 264 T HA 0.524 4.880 4.350 0.011 0.000 0.298 264 T C -0.351 173.728 174.700 -1.034 0.000 0.962 264 T CA -0.457 61.252 62.100 -0.651 0.000 0.972 264 T CB 0.431 69.091 68.868 -0.347 0.000 0.928 264 T HN 0.747 nan 8.240 nan 0.000 0.474 265 A N 3.817 126.200 122.820 -0.728 0.000 2.269 265 A HA 0.589 4.915 4.320 0.011 0.000 0.302 265 A C 0.496 177.990 177.584 -0.149 0.000 1.266 265 A CA -0.562 51.215 52.037 -0.434 0.000 0.894 265 A CB 0.176 19.125 19.000 -0.086 0.000 1.147 265 A HN 0.680 nan 8.150 nan 0.000 0.537 266 T N 2.476 116.954 114.554 -0.126 0.000 2.771 266 T HA 0.455 4.811 4.350 0.011 0.000 0.281 266 T C -0.242 174.474 174.700 0.026 0.000 0.982 266 T CA -0.273 61.808 62.100 -0.031 0.000 0.978 266 T CB 1.183 70.016 68.868 -0.059 0.000 0.930 266 T HN 0.368 nan 8.240 nan 0.000 0.447 267 V N 7.010 127.006 119.914 0.136 0.000 2.333 267 V HA 0.313 4.440 4.120 0.011 0.000 0.274 267 V C -2.049 174.117 176.094 0.120 0.000 1.028 267 V CA -2.182 60.201 62.300 0.138 0.000 0.851 267 V CB 0.701 32.689 31.823 0.276 0.000 1.000 267 V HN 0.693 nan 8.190 nan 0.000 0.456 268 P HA 0.107 nan 4.420 nan 0.000 0.269 268 P C 1.188 178.534 177.300 0.077 0.000 1.209 268 P CA 0.133 63.270 63.100 0.062 0.000 0.776 268 P CB 0.945 32.666 31.700 0.035 0.000 0.876 269 G N 1.996 110.845 108.800 0.081 0.000 2.475 269 G HA2 -0.289 3.678 3.960 0.011 0.000 0.220 269 G HA3 -0.289 3.678 3.960 0.011 0.000 0.220 269 G C 1.492 176.430 174.900 0.063 0.000 1.125 269 G CA 1.084 46.236 45.100 0.088 0.000 0.755 269 G HN 0.595 nan 8.290 nan 0.000 0.565 270 S N 0.446 116.172 115.700 0.042 0.000 2.399 270 S HA 0.051 4.528 4.470 0.011 0.000 0.231 270 S C 2.173 176.774 174.600 0.002 0.000 1.022 270 S CA 0.774 58.992 58.200 0.029 0.000 0.983 270 S CB -0.275 62.937 63.200 0.019 0.000 0.803 270 S HN 0.297 nan 8.310 nan 0.000 0.480 271 L N 0.455 121.677 121.223 -0.001 0.000 2.395 271 L HA 0.221 4.568 4.340 0.011 0.000 0.218 271 L C 1.909 178.806 176.870 0.046 0.000 1.130 271 L CA 0.673 55.497 54.840 -0.027 0.000 0.826 271 L CB -0.436 41.620 42.059 -0.005 0.000 0.941 271 L HN 0.338 nan 8.230 nan 0.000 0.451 272 I N -0.445 120.176 120.570 0.084 0.000 3.428 272 I HA -0.107 4.069 4.170 0.011 0.000 0.286 272 I C 0.962 177.233 176.117 0.256 0.000 1.287 272 I CA 0.183 61.557 61.300 0.123 0.000 1.396 272 I CB -0.235 37.795 38.000 0.050 0.000 1.062 272 I HN 0.189 nan 8.210 nan 0.000 0.471 273 N N 0.886 119.730 118.700 0.239 0.000 2.482 273 N HA -0.090 4.656 4.740 0.011 0.000 0.242 273 N C 0.672 176.334 175.510 0.253 0.000 1.100 273 N CA 0.004 53.272 53.050 0.363 0.000 0.946 273 N CB 0.260 38.926 38.487 0.298 0.000 1.227 273 N HN 0.181 nan 8.380 nan 0.000 0.508 274 Y N 4.151 124.551 120.300 0.166 0.000 2.181 274 Y HA 0.085 4.646 4.550 0.018 0.000 0.288 274 Y C 1.131 177.085 175.900 0.090 0.000 1.146 274 Y CA 1.877 60.038 58.100 0.102 0.000 1.164 274 Y CB -0.171 38.344 38.460 0.091 0.000 0.982 274 Y HN 0.541 nan 8.280 nan 0.000 0.515 275 G N -1.363 107.432 108.800 -0.008 0.000 2.356 275 G HA2 0.102 4.069 3.960 0.011 0.000 0.288 275 G HA3 0.102 4.069 3.960 0.011 0.000 0.288 275 G C -3.050 171.839 174.900 -0.020 0.000 1.302 275 G CA -0.729 44.304 45.100 -0.111 0.000 0.887 275 G HN -0.007 nan 8.290 nan 0.000 0.521 276 P HA 0.130 nan 4.420 nan 0.000 0.264 276 P C 1.095 178.396 177.300 0.002 0.000 1.193 276 P CA 0.922 64.009 63.100 -0.023 0.000 0.763 276 P CB 1.394 33.080 31.700 -0.024 0.000 0.810 277 S N 2.353 118.037 115.700 -0.026 0.000 2.481 277 S HA 0.034 4.510 4.470 0.011 0.000 0.231 277 S C 1.696 176.294 174.600 -0.003 0.000 0.996 277 S CA 0.805 58.995 58.200 -0.016 0.000 0.942 277 S CB -1.208 61.946 63.200 -0.077 0.000 0.768 277 S HN 0.758 nan 8.310 nan 0.000 0.520 278 G N 0.880 109.675 108.800 -0.009 0.000 2.184 278 G HA2 -0.274 3.693 3.960 0.011 0.000 0.264 278 G HA3 -0.274 3.693 3.960 0.011 0.000 0.264 278 G C -0.107 174.783 174.900 -0.016 0.000 0.975 278 G CA 0.356 45.452 45.100 -0.007 0.000 0.642 278 G HN 0.651 nan 8.290 nan 0.000 0.536 279 D N 0.323 120.707 120.400 -0.027 0.000 2.514 279 D HA 0.544 5.190 4.640 0.011 0.000 0.267 279 D C 1.237 177.517 176.300 -0.033 0.000 1.165 279 D CA 1.367 55.347 54.000 -0.032 0.000 0.958 279 D CB -0.257 40.518 40.800 -0.043 0.000 0.992 279 D HN 1.254 nan 8.370 nan 0.000 0.506 280 G N 1.756 110.541 108.800 -0.024 0.000 2.514 280 G HA2 -0.289 3.678 3.960 0.011 0.000 0.265 280 G HA3 -0.289 3.678 3.960 0.011 0.000 0.265 280 G C 0.739 175.626 174.900 -0.020 0.000 1.150 280 G CA 0.227 45.315 45.100 -0.020 0.000 0.959 280 G HN 0.809 nan 8.290 nan 0.000 0.556 281 S N 0.395 116.084 115.700 -0.019 0.000 2.582 281 S HA 0.510 4.986 4.470 0.011 0.000 0.234 281 S C 0.803 175.389 174.600 -0.023 0.000 0.961 281 S CA 1.056 59.247 58.200 -0.015 0.000 0.953 281 S CB -0.065 63.131 63.200 -0.005 0.000 0.800 281 S HN 1.757 nan 8.310 nan 0.000 0.471 282 T N -1.486 113.038 114.554 -0.051 0.000 2.922 282 T HA 0.700 5.056 4.350 0.011 0.000 0.281 282 T C -0.179 174.433 174.700 -0.147 0.000 1.005 282 T CA -0.820 61.224 62.100 -0.095 0.000 0.982 282 T CB 1.124 69.919 68.868 -0.123 0.000 1.158 282 T HN 0.212 nan 8.240 nan 0.000 0.566 283 c N 0.688 119.105 118.600 -0.304 0.000 2.529 283 c HA 0.762 5.338 4.570 0.011 0.000 0.329 283 c C -0.166 173.600 174.090 -0.540 0.000 1.194 283 c CA -0.815 55.321 56.329 -0.322 0.000 1.779 283 c CB 1.070 43.446 42.510 -0.224 0.000 2.322 283 c HN 0.949 nan 8.230 nan 0.000 0.500 284 L N 2.513 123.610 121.223 -0.210 0.000 2.334 284 L HA 0.663 5.009 4.340 0.011 0.000 0.277 284 L C 0.628 177.517 176.870 0.032 0.000 1.075 284 L CA 0.561 55.326 54.840 -0.126 0.000 0.804 284 L CB 0.836 42.938 42.059 0.073 0.000 1.174 284 L HN 0.825 nan 8.230 nan 0.000 0.438 285 G N 2.469 111.390 108.800 0.201 0.000 2.503 285 G HA2 0.391 4.357 3.960 0.011 0.000 0.257 285 G HA3 0.391 4.357 3.960 0.011 0.000 0.257 285 G C 0.710 175.810 174.900 0.332 0.000 1.214 285 G CA -0.091 45.392 45.100 0.638 0.000 0.839 285 G HN 0.988 nan 8.290 nan 0.000 0.559 286 G N 0.109 109.084 108.800 0.292 0.000 2.712 286 G HA2 0.095 4.062 3.960 0.011 0.000 0.212 286 G HA3 0.095 4.062 3.960 0.011 0.000 0.212 286 G C 0.637 175.528 174.900 -0.014 0.000 1.142 286 G CA -0.048 45.126 45.100 0.122 0.000 0.789 286 G HN 0.514 nan 8.290 nan 0.000 0.535 287 I N 1.058 121.604 120.570 -0.040 0.000 2.331 287 I HA 0.355 4.531 4.170 0.011 0.000 0.292 287 I C -0.475 175.660 176.117 0.030 0.000 0.998 287 I CA -0.469 60.712 61.300 -0.198 0.000 1.267 287 I CB 1.561 39.190 38.000 -0.619 0.000 1.386 287 I HN 0.017 nan 8.210 nan 0.000 0.476 288 Q N 3.424 123.189 119.800 -0.059 0.000 2.615 288 Q HA 0.352 4.699 4.340 0.011 0.000 0.298 288 Q C -0.713 175.246 176.000 -0.068 0.000 1.023 288 Q CA -0.781 55.034 55.803 0.019 0.000 0.768 288 Q CB 2.024 30.759 28.738 -0.005 0.000 1.500 288 Q HN 0.607 nan 8.270 nan 0.000 0.441 289 S N 0.847 116.531 115.700 -0.026 0.000 2.572 289 S HA 0.046 4.522 4.470 0.011 0.000 0.279 289 S C 0.741 175.258 174.600 -0.138 0.000 1.341 289 S CA -0.034 58.116 58.200 -0.083 0.000 1.043 289 S CB 0.214 63.398 63.200 -0.026 0.000 0.887 289 S HN 0.640 nan 8.310 nan 0.000 0.516 290 N N 1.832 120.415 118.700 -0.195 0.000 2.322 290 N HA 0.054 4.800 4.740 0.011 0.000 0.194 290 N C 0.093 175.485 175.510 -0.198 0.000 1.126 290 N CA 0.349 53.258 53.050 -0.234 0.000 0.845 290 N CB -0.352 37.931 38.487 -0.340 0.000 0.976 290 N HN 0.558 nan 8.380 nan 0.000 0.475 291 S N -1.324 114.293 115.700 -0.138 0.000 3.561 291 S HA -0.082 4.395 4.470 0.011 0.000 0.318 291 S C 1.005 175.542 174.600 -0.105 0.000 1.181 291 S CA 0.880 59.017 58.200 -0.104 0.000 0.916 291 S CB -1.987 61.161 63.200 -0.088 0.000 0.966 291 S HN 1.273 nan 8.310 nan 0.000 0.550 292 G N 0.582 109.307 108.800 -0.125 0.000 2.160 292 G HA2 -0.359 3.607 3.960 0.011 0.000 0.251 292 G HA3 -0.359 3.607 3.960 0.011 0.000 0.251 292 G C 0.550 175.380 174.900 -0.117 0.000 1.008 292 G CA 0.512 45.549 45.100 -0.105 0.000 0.724 292 G HN 1.417 nan 8.290 nan 0.000 0.514 293 I N -2.919 117.534 120.570 -0.194 0.000 3.001 293 I HA 0.407 4.584 4.170 0.011 0.000 0.268 293 I C 1.886 177.908 176.117 -0.159 0.000 1.267 293 I CA 1.003 62.174 61.300 -0.216 0.000 1.472 293 I CB -0.057 37.706 38.000 -0.395 0.000 1.089 293 I HN 1.191 nan 8.210 nan 0.000 0.468 294 G N 1.653 110.369 108.800 -0.139 0.000 2.176 294 G HA2 -0.251 3.715 3.960 0.011 0.000 0.232 294 G HA3 -0.251 3.715 3.960 0.011 0.000 0.232 294 G C 0.033 175.023 174.900 0.150 0.000 0.986 294 G CA 0.158 45.280 45.100 0.037 0.000 0.643 294 G HN 0.748 nan 8.290 nan 0.000 0.522 295 F N -0.794 119.123 119.950 -0.055 0.000 2.693 295 F HA 0.834 5.368 4.527 0.011 0.000 0.309 295 F C -0.319 175.402 175.800 -0.131 0.000 1.129 295 F CA -1.119 56.853 58.000 -0.046 0.000 0.948 295 F CB 0.780 39.780 39.000 -0.000 0.000 1.315 295 F HN 0.065 nan 8.300 nan 0.000 0.447 296 S N 1.354 117.051 115.700 -0.006 0.000 2.617 296 S HA 0.726 5.203 4.470 0.011 0.000 0.283 296 S C -0.687 173.801 174.600 -0.186 0.000 1.189 296 S CA -0.490 57.534 58.200 -0.293 0.000 1.036 296 S CB 1.307 64.227 63.200 -0.467 0.000 1.014 296 S HN 0.488 nan 8.310 nan 0.000 0.522 297 I N 2.428 122.804 120.570 -0.324 0.000 2.359 297 I HA 0.286 4.463 4.170 0.011 0.000 0.284 297 I C -0.946 175.065 176.117 -0.177 0.000 1.018 297 I CA -0.023 61.203 61.300 -0.123 0.000 1.173 297 I CB 0.338 38.283 38.000 -0.091 0.000 1.326 297 I HN 0.492 nan 8.210 nan 0.000 0.462 298 F N 5.338 125.335 119.950 0.078 0.000 2.567 298 F HA 0.409 4.942 4.527 0.010 0.000 0.352 298 F C 1.336 177.285 175.800 0.249 0.000 1.229 298 F CA -0.200 57.856 58.000 0.093 0.000 1.228 298 F CB 0.040 39.055 39.000 0.024 0.000 1.568 298 F HN 0.530 nan 8.300 nan 0.000 0.634 299 G N 1.058 110.035 108.800 0.294 0.000 2.510 299 G HA2 0.027 3.994 3.960 0.011 0.000 0.280 299 G HA3 0.027 3.994 3.960 0.011 0.000 0.280 299 G C 0.655 175.741 174.900 0.309 0.000 1.386 299 G CA -0.428 44.833 45.100 0.269 0.000 1.047 299 G HN 0.355 nan 8.290 nan 0.000 0.527 300 D N -0.510 120.043 120.400 0.254 0.000 2.149 300 D HA -0.138 4.509 4.640 0.011 0.000 0.198 300 D C 2.528 178.974 176.300 0.243 0.000 0.990 300 D CA 0.493 54.638 54.000 0.242 0.000 0.839 300 D CB -0.009 40.991 40.800 0.334 0.000 0.948 300 D HN 0.138 nan 8.370 nan 0.000 0.460 301 I N 0.431 121.146 120.570 0.242 0.000 2.194 301 I HA -0.264 3.913 4.170 0.011 0.000 0.246 301 I C 2.281 178.531 176.117 0.223 0.000 1.093 301 I CA 1.000 62.425 61.300 0.210 0.000 1.355 301 I CB -0.907 37.186 38.000 0.154 0.000 1.046 301 I HN -0.013 nan 8.210 nan 0.000 0.413 302 F N 1.609 121.657 119.950 0.163 0.000 2.128 302 F HA -0.127 4.407 4.527 0.011 0.000 0.295 302 F C 2.356 178.271 175.800 0.192 0.000 1.100 302 F CA 1.406 59.540 58.000 0.224 0.000 1.260 302 F CB -0.353 38.880 39.000 0.389 0.000 1.009 302 F HN -0.113 nan 8.300 nan 0.000 0.476 303 L N 0.344 121.678 121.223 0.185 0.000 2.131 303 L HA -0.203 4.144 4.340 0.011 0.000 0.210 303 L C 2.246 179.070 176.870 -0.076 0.000 1.092 303 L CA 1.273 56.127 54.840 0.023 0.000 0.759 303 L CB -0.785 41.349 42.059 0.126 0.000 0.903 303 L HN 0.071 nan 8.230 nan 0.000 0.435 304 K N 0.047 120.437 120.400 -0.018 0.000 2.360 304 K HA -0.135 4.192 4.320 0.011 0.000 0.201 304 K C 2.143 178.724 176.600 -0.031 0.000 1.046 304 K CA 1.512 57.800 56.287 0.003 0.000 0.940 304 K CB -0.088 32.465 32.500 0.090 0.000 0.748 304 K HN 0.426 nan 8.250 nan 0.000 0.465 305 S N -0.529 115.106 115.700 -0.109 0.000 2.517 305 S HA 0.072 4.548 4.470 0.011 0.000 0.214 305 S C 0.538 175.070 174.600 -0.113 0.000 0.991 305 S CA -0.271 57.862 58.200 -0.112 0.000 0.906 305 S CB 0.335 63.443 63.200 -0.153 0.000 0.789 305 S HN 0.002 nan 8.310 nan 0.000 0.513 306 Q N 0.121 119.834 119.800 -0.145 0.000 2.433 306 Q HA 0.412 4.758 4.340 0.011 0.000 0.279 306 Q C -1.827 174.163 176.000 -0.017 0.000 1.105 306 Q CA -0.703 55.055 55.803 -0.076 0.000 0.815 306 Q CB 1.843 30.507 28.738 -0.123 0.000 1.403 306 Q HN 0.515 nan 8.270 nan 0.000 0.435 307 Y N 0.663 120.874 120.300 -0.149 0.000 2.335 307 Y HA 0.480 5.036 4.550 0.010 0.000 0.339 307 Y C -0.893 174.792 175.900 -0.360 0.000 0.987 307 Y CA -0.591 57.387 58.100 -0.203 0.000 1.140 307 Y CB 0.954 39.331 38.460 -0.140 0.000 1.173 307 Y HN 0.290 nan 8.280 nan 0.000 0.486 308 V N 7.094 126.563 119.914 -0.741 0.000 2.540 308 V HA 0.397 4.523 4.120 0.011 0.000 0.302 308 V C -0.775 174.683 176.094 -1.060 0.000 1.035 308 V CA -0.993 60.752 62.300 -0.926 0.000 0.873 308 V CB 1.546 32.898 31.823 -0.785 0.000 0.992 308 V HN 0.559 nan 8.190 nan 0.000 0.428 309 V N 4.918 124.164 119.914 -1.113 0.000 2.370 309 V HA 0.466 4.593 4.120 0.011 0.000 0.283 309 V C -0.725 174.767 176.094 -1.003 0.000 1.023 309 V CA -0.335 61.445 62.300 -0.866 0.000 0.857 309 V CB 1.302 32.775 31.823 -0.584 0.000 0.985 309 V HN 0.687 nan 8.190 nan 0.000 0.443 310 F N 3.246 122.499 119.950 -1.161 0.000 2.313 310 F HA 0.416 4.949 4.527 0.010 0.000 0.369 310 F C 0.316 175.592 175.800 -0.874 0.000 1.109 310 F CA -0.624 56.468 58.000 -1.512 0.000 1.132 310 F CB 0.873 38.217 39.000 -2.759 0.000 1.291 310 F HN 0.406 nan 8.300 nan 0.000 0.496 311 D N 1.253 121.575 120.400 -0.129 0.000 2.303 311 D HA 0.140 4.787 4.640 0.011 0.000 0.236 311 D C 0.994 177.555 176.300 0.435 0.000 1.068 311 D CA -0.235 53.855 54.000 0.151 0.000 0.830 311 D CB 1.655 42.517 40.800 0.103 0.000 1.109 311 D HN 0.420 nan 8.370 nan 0.000 0.496 312 S N 2.348 118.348 115.700 0.501 0.000 2.481 312 S HA -0.076 4.400 4.470 0.011 0.000 0.231 312 S C 0.486 175.273 174.600 0.312 0.000 0.996 312 S CA 0.160 58.670 58.200 0.517 0.000 0.942 312 S CB 0.042 63.567 63.200 0.541 0.000 0.768 312 S HN 0.380 nan 8.310 nan 0.000 0.520 313 D N 1.595 122.128 120.400 0.222 0.000 2.336 313 D HA 0.542 5.189 4.640 0.011 0.000 0.249 313 D C 0.999 177.360 176.300 0.101 0.000 1.213 313 D CA 0.970 55.045 54.000 0.125 0.000 0.870 313 D CB 0.835 41.681 40.800 0.075 0.000 1.076 313 D HN 0.435 nan 8.370 nan 0.000 0.483 314 G N 4.030 112.885 108.800 0.092 0.000 2.650 314 G HA2 -0.145 3.822 3.960 0.011 0.000 0.193 314 G HA3 -0.145 3.822 3.960 0.011 0.000 0.193 314 G C -2.042 172.900 174.900 0.069 0.000 2.403 314 G CA -0.550 44.593 45.100 0.071 0.000 1.493 314 G HN 0.513 nan 8.290 nan 0.000 0.459 315 P HA 0.495 nan 4.420 nan 0.000 0.274 315 P C -0.719 176.713 177.300 0.221 0.000 1.256 315 P CA 0.232 63.465 63.100 0.223 0.000 0.795 315 P CB 1.031 32.908 31.700 0.295 0.000 1.038 316 Q N -0.606 119.371 119.800 0.295 0.000 2.534 316 Q HA 0.675 5.021 4.340 0.011 0.000 0.290 316 Q C -1.743 174.359 176.000 0.169 0.000 0.991 316 Q CA -1.083 54.858 55.803 0.228 0.000 0.783 316 Q CB 1.218 30.056 28.738 0.167 0.000 1.470 316 Q HN 0.283 nan 8.270 nan 0.000 0.406 317 L N 0.660 121.876 121.223 -0.012 0.000 2.365 317 L HA 0.824 5.171 4.340 0.011 0.000 0.273 317 L C -0.133 176.337 176.870 -0.667 0.000 1.000 317 L CA -0.844 53.697 54.840 -0.499 0.000 0.819 317 L CB 2.248 43.871 42.059 -0.726 0.000 1.284 317 L HN 0.902 nan 8.230 nan 0.000 0.418 318 G N 1.726 109.871 108.800 -1.092 0.000 2.420 318 G HA2 0.738 4.704 3.960 0.011 0.000 0.331 318 G HA3 0.738 4.704 3.960 0.011 0.000 0.331 318 G C -1.451 172.624 174.900 -1.374 0.000 1.168 318 G CA -0.260 43.981 45.100 -1.432 0.000 0.936 318 G HN 0.279 nan 8.290 nan 0.000 0.479 319 F N 0.279 119.731 119.950 -0.830 0.000 2.576 319 F HA 0.800 5.333 4.527 0.010 0.000 0.313 319 F C 0.389 175.692 175.800 -0.828 0.000 1.078 319 F CA -0.588 56.997 58.000 -0.692 0.000 0.921 319 F CB 2.865 41.575 39.000 -0.483 0.000 1.232 319 F HN 0.755 nan 8.300 nan 0.000 0.459 320 A N 2.130 124.731 122.820 -0.364 0.000 2.612 320 A HA 0.831 5.157 4.320 0.011 0.000 0.293 320 A C -3.176 174.415 177.584 0.011 0.000 1.075 320 A CA -1.833 50.018 52.037 -0.311 0.000 0.680 320 A CB 1.641 20.387 19.000 -0.424 0.000 1.279 320 A HN 0.345 nan 8.150 nan 0.000 0.411 321 P HA 0.201 nan 4.420 nan 0.000 0.271 321 P C -0.585 176.775 177.300 0.101 0.000 1.216 321 P CA 0.098 63.269 63.100 0.118 0.000 0.771 321 P CB 0.402 32.172 31.700 0.116 0.000 0.864 322 Q N 1.148 120.990 119.800 0.070 0.000 2.364 322 Q HA 0.352 4.698 4.340 0.011 0.000 0.267 322 Q C 0.446 176.463 176.000 0.029 0.000 0.999 322 Q CA -0.211 55.629 55.803 0.061 0.000 0.886 322 Q CB 0.647 29.409 28.738 0.041 0.000 1.243 322 Q HN 0.525 nan 8.270 nan 0.000 0.415 323 A N 0.000 122.815 122.820 -0.008 0.000 2.254 323 A HA 0.000 4.327 4.320 0.011 0.000 0.244 323 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 323 A CB 0.000 18.944 19.000 -0.093 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486