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 1bxq_1_A 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 0.000 177.610 177.584 0.043 0.000 1.274 1 A CA 0.000 52.059 52.037 0.036 0.000 0.836 1 A CB 0.000 19.026 19.000 0.044 0.000 0.831 2 A N 0.277 123.134 122.820 0.061 0.000 2.311 2 A HA 1.030 5.357 4.320 0.012 0.000 0.334 2 A C 0.220 177.877 177.584 0.123 0.000 1.139 2 A CA 0.175 52.257 52.037 0.075 0.000 0.830 2 A CB 1.050 20.092 19.000 0.071 0.000 1.234 2 A HN 2.655 nan 8.150 nan 0.000 0.483 3 S N -0.906 114.875 115.700 0.134 0.000 2.615 3 S HA 0.854 5.331 4.470 0.012 0.000 0.268 3 S C -0.494 174.239 174.600 0.222 0.000 1.146 3 S CA -0.050 58.287 58.200 0.229 0.000 0.818 3 S CB 0.983 64.265 63.200 0.136 0.000 1.111 3 S HN 2.490 nan 8.310 nan 0.000 0.465 4 G N -0.399 108.636 108.800 0.391 0.000 2.523 4 G HA2 0.547 4.514 3.960 0.012 0.000 0.291 4 G HA3 0.547 4.514 3.960 0.012 0.000 0.291 4 G C -2.088 173.121 174.900 0.515 0.000 1.450 4 G CA -0.324 44.981 45.100 0.342 0.000 0.790 4 G HN 1.342 nan 8.290 nan 0.000 0.496 5 V N 0.642 120.786 119.914 0.383 0.000 2.378 5 V HA 0.719 4.846 4.120 0.012 0.000 0.288 5 V C 0.472 176.731 176.094 0.274 0.000 1.016 5 V CA -0.406 62.110 62.300 0.361 0.000 0.840 5 V CB 1.072 33.075 31.823 0.300 0.000 0.994 5 V HN 1.331 nan 8.190 nan 0.000 0.431 6 A N 3.498 126.513 122.820 0.323 0.000 2.276 6 A HA 0.735 5.062 4.320 0.012 0.000 0.316 6 A C 0.248 177.911 177.584 0.131 0.000 1.229 6 A CA -0.371 51.792 52.037 0.210 0.000 0.851 6 A CB 0.665 19.823 19.000 0.264 0.000 1.165 6 A HN 0.693 nan 8.150 nan 0.000 0.513 7 T N 3.037 117.622 114.554 0.052 0.000 2.771 7 T HA 0.415 4.772 4.350 0.012 0.000 0.291 7 T C 0.177 174.869 174.700 -0.012 0.000 0.954 7 T CA -0.329 61.789 62.100 0.029 0.000 1.045 7 T CB 0.322 69.203 68.868 0.021 0.000 0.917 7 T HN 0.855 nan 8.240 nan 0.000 0.484 8 N N 0.872 119.583 118.700 0.018 0.000 2.430 8 N HA 0.581 5.328 4.740 0.012 0.000 0.298 8 N C -0.875 174.685 175.510 0.083 0.000 1.130 8 N CA -0.757 52.318 53.050 0.042 0.000 0.894 8 N CB 1.737 40.299 38.487 0.125 0.000 1.209 8 N HN 0.392 nan 8.380 nan 0.000 0.503 9 T N 0.560 115.162 114.554 0.080 0.000 2.921 9 T HA 0.501 4.858 4.350 0.012 0.000 0.297 9 T C -2.996 171.670 174.700 -0.055 0.000 1.013 9 T CA -1.824 60.295 62.100 0.032 0.000 0.990 9 T CB 1.049 69.902 68.868 -0.026 0.000 1.023 9 T HN 0.513 nan 8.240 nan 0.000 0.447 10 P HA 0.239 nan 4.420 nan 0.000 0.275 10 P C 0.287 177.399 177.300 -0.313 0.000 1.228 10 P CA -0.194 62.539 63.100 -0.611 0.000 0.786 10 P CB 0.529 31.828 31.700 -0.667 0.000 0.927 11 T N -0.638 113.746 114.554 -0.283 0.000 2.729 11 T HA 0.457 4.814 4.350 0.012 0.000 0.298 11 T C 0.583 175.191 174.700 -0.153 0.000 1.013 11 T CA -0.674 61.330 62.100 -0.160 0.000 0.957 11 T CB -0.128 68.681 68.868 -0.098 0.000 1.130 11 T HN 0.491 nan 8.240 nan 0.000 0.526 12 A N 0.673 123.432 122.820 -0.102 0.000 2.540 12 A HA 0.296 4.623 4.320 0.012 0.000 0.239 12 A C 0.900 178.417 177.584 -0.112 0.000 1.061 12 A CA 0.235 52.212 52.037 -0.100 0.000 0.758 12 A CB -1.429 17.531 19.000 -0.067 0.000 0.991 12 A HN 1.040 nan 8.150 nan 0.000 0.502 13 N N 0.575 119.175 118.700 -0.167 0.000 2.713 13 N HA -0.190 4.558 4.740 0.012 0.000 0.251 13 N C -0.616 174.751 175.510 -0.239 0.000 1.117 13 N CA 0.927 53.800 53.050 -0.295 0.000 0.770 13 N CB -0.971 37.224 38.487 -0.486 0.000 1.137 13 N HN 0.813 nan 8.380 nan 0.000 0.566 14 D N -1.636 118.677 120.400 -0.145 0.000 2.772 14 D HA -0.211 4.436 4.640 0.012 0.000 0.233 14 D C 0.818 177.144 176.300 0.043 0.000 1.143 14 D CA 1.266 55.178 54.000 -0.148 0.000 0.700 14 D CB -1.207 39.633 40.800 0.067 0.000 1.076 14 D HN 0.725 nan 8.370 nan 0.000 0.430 15 E N 0.538 120.779 120.200 0.067 0.000 2.106 15 E HA -0.151 4.206 4.350 0.012 0.000 0.192 15 E C 0.795 177.471 176.600 0.127 0.000 0.984 15 E CA 1.310 57.827 56.400 0.195 0.000 0.806 15 E CB 0.403 30.195 29.700 0.152 0.000 0.750 15 E HN 0.699 nan 8.360 nan 0.000 0.458 16 E N -2.020 118.186 120.200 0.010 0.000 2.430 16 E HA 0.258 4.615 4.350 0.012 0.000 0.279 16 E C -1.525 175.013 176.600 -0.105 0.000 1.003 16 E CA -0.922 55.529 56.400 0.085 0.000 0.801 16 E CB 0.707 30.470 29.700 0.105 0.000 1.313 16 E HN -0.056 nan 8.360 nan 0.000 0.459 17 Y N 0.564 120.914 120.300 0.083 0.000 2.364 17 Y HA 0.443 5.000 4.550 0.012 0.000 0.340 17 Y C -0.346 175.565 175.900 0.019 0.000 0.975 17 Y CA -1.008 57.125 58.100 0.055 0.000 1.089 17 Y CB 1.560 40.071 38.460 0.086 0.000 1.192 17 Y HN 0.399 nan 8.280 nan 0.000 0.454 18 I N 2.716 123.330 120.570 0.073 0.000 2.441 18 I HA 0.469 4.647 4.170 0.012 0.000 0.295 18 I C -0.222 175.834 176.117 -0.100 0.000 0.994 18 I CA -0.773 60.517 61.300 -0.015 0.000 1.144 18 I CB 1.767 39.746 38.000 -0.035 0.000 1.314 18 I HN 0.565 nan 8.210 nan 0.000 0.445 19 T N 6.863 121.282 114.554 -0.225 0.000 2.921 19 T HA 0.435 4.792 4.350 0.012 0.000 0.297 19 T C -2.697 171.875 174.700 -0.213 0.000 1.013 19 T CA -1.185 60.690 62.100 -0.375 0.000 0.990 19 T CB 2.471 70.674 68.868 -1.110 0.000 1.023 19 T HN 0.319 nan 8.240 nan 0.000 0.447 20 P HA 0.478 nan 4.420 nan 0.000 0.279 20 P C -1.123 176.138 177.300 -0.064 0.000 1.239 20 P CA -0.423 62.631 63.100 -0.077 0.000 0.789 20 P CB 0.956 32.619 31.700 -0.061 0.000 0.933 21 V N 2.770 122.646 119.914 -0.064 0.000 2.623 21 V HA 0.285 4.412 4.120 0.012 0.000 0.304 21 V C 0.027 176.058 176.094 -0.104 0.000 1.054 21 V CA -0.377 61.861 62.300 -0.105 0.000 0.882 21 V CB 2.218 33.959 31.823 -0.136 0.000 1.002 21 V HN 0.475 nan 8.190 nan 0.000 0.424 22 T N 6.371 120.860 114.554 -0.107 0.000 2.744 22 T HA 0.648 5.005 4.350 0.012 0.000 0.291 22 T C -0.240 174.407 174.700 -0.088 0.000 0.957 22 T CA -0.007 62.049 62.100 -0.073 0.000 1.002 22 T CB 0.382 69.220 68.868 -0.049 0.000 0.919 22 T HN 0.414 nan 8.240 nan 0.000 0.468 23 I N 2.315 122.844 120.570 -0.069 0.000 2.382 23 I HA 0.417 4.594 4.170 0.012 0.000 0.286 23 I C 1.091 177.227 176.117 0.032 0.000 1.002 23 I CA -0.760 60.489 61.300 -0.085 0.000 1.135 23 I CB 1.462 39.327 38.000 -0.225 0.000 1.288 23 I HN 0.860 nan 8.210 nan 0.000 0.448 24 G N 4.471 113.297 108.800 0.043 0.000 2.390 24 G HA2 -0.157 3.810 3.960 0.012 0.000 0.299 24 G HA3 -0.157 3.810 3.960 0.012 0.000 0.299 24 G C 1.053 175.991 174.900 0.063 0.000 1.002 24 G CA 0.753 45.905 45.100 0.087 0.000 0.979 24 G HN 1.464 nan 8.290 nan 0.000 0.513 25 G N -2.252 106.568 108.800 0.033 0.000 2.212 25 G HA2 -0.156 3.811 3.960 0.012 0.000 0.266 25 G HA3 -0.156 3.811 3.960 0.012 0.000 0.266 25 G C 0.483 175.398 174.900 0.025 0.000 0.978 25 G CA 1.081 46.196 45.100 0.024 0.000 0.632 25 G HN 1.677 nan 8.290 nan 0.000 0.537 26 T N 1.878 116.457 114.554 0.042 0.000 2.767 26 T HA 0.561 4.918 4.350 0.012 0.000 0.284 26 T C 0.205 174.916 174.700 0.018 0.000 0.973 26 T CA 0.238 62.362 62.100 0.040 0.000 0.996 26 T CB 1.603 70.519 68.868 0.080 0.000 0.927 26 T HN 0.186 nan 8.240 nan 0.000 0.456 27 T N 4.714 119.270 114.554 0.003 0.000 2.771 27 T HA 0.495 4.852 4.350 0.012 0.000 0.291 27 T C -0.341 174.350 174.700 -0.014 0.000 0.954 27 T CA -0.529 61.562 62.100 -0.016 0.000 1.045 27 T CB 0.305 69.161 68.868 -0.021 0.000 0.917 27 T HN 0.145 nan 8.240 nan 0.000 0.484 28 L N 3.744 124.950 121.223 -0.029 0.000 2.333 28 L HA 0.482 4.829 4.340 0.012 0.000 0.269 28 L C 0.154 176.996 176.870 -0.047 0.000 1.010 28 L CA -0.694 54.129 54.840 -0.030 0.000 0.818 28 L CB 1.581 43.622 42.059 -0.029 0.000 1.306 28 L HN 0.464 nan 8.230 nan 0.000 0.430 29 N N 3.030 121.700 118.700 -0.050 0.000 2.462 29 N HA 0.487 5.234 4.740 0.012 0.000 0.242 29 N C -1.092 174.385 175.510 -0.055 0.000 1.010 29 N CA -0.130 52.887 53.050 -0.055 0.000 0.939 29 N CB 0.810 39.262 38.487 -0.059 0.000 1.127 29 N HN 0.388 nan 8.380 nan 0.000 0.509 30 L N 1.300 122.505 121.223 -0.030 0.000 2.330 30 L HA 0.443 4.790 4.340 0.012 0.000 0.271 30 L C 0.537 177.450 176.870 0.072 0.000 1.013 30 L CA -1.056 53.773 54.840 -0.018 0.000 0.816 30 L CB 1.397 43.444 42.059 -0.020 0.000 1.287 30 L HN 0.321 nan 8.230 nan 0.000 0.435 31 N N 1.751 120.478 118.700 0.045 0.000 2.437 31 N HA 0.194 4.941 4.740 0.012 0.000 0.243 31 N C -1.021 174.607 175.510 0.197 0.000 1.041 31 N CA -0.274 52.845 53.050 0.114 0.000 0.940 31 N CB 0.203 38.734 38.487 0.074 0.000 1.133 31 N HN 0.186 nan 8.380 nan 0.000 0.506 32 F N 1.660 121.537 119.950 -0.122 0.000 2.504 32 F HA 0.168 4.703 4.527 0.013 0.000 0.369 32 F C 0.856 176.602 175.800 -0.091 0.000 1.082 32 F CA -0.664 57.187 58.000 -0.249 0.000 1.216 32 F CB 0.493 39.094 39.000 -0.665 0.000 1.108 32 F HN 0.376 nan 8.300 nan 0.000 0.554 33 D N 1.849 122.270 120.400 0.036 0.000 2.389 33 D HA 0.116 4.763 4.640 0.012 0.000 0.256 33 D C 0.825 177.212 176.300 0.145 0.000 1.239 33 D CA -0.312 53.764 54.000 0.126 0.000 0.925 33 D CB 0.808 41.697 40.800 0.147 0.000 1.145 33 D HN 0.524 nan 8.370 nan 0.000 0.542 34 T N -0.264 114.397 114.554 0.178 0.000 3.163 34 T HA 0.072 4.429 4.350 0.012 0.000 0.260 34 T C 1.593 176.596 174.700 0.504 0.000 1.156 34 T CA 0.558 62.823 62.100 0.274 0.000 1.072 34 T CB 0.089 69.056 68.868 0.164 0.000 0.937 34 T HN 0.298 nan 8.240 nan 0.000 0.528 35 G N 0.744 109.813 108.800 0.449 0.000 3.042 35 G HA2 0.394 4.361 3.960 0.012 0.000 0.212 35 G HA3 0.394 4.361 3.960 0.012 0.000 0.212 35 G C 0.425 175.682 174.900 0.595 0.000 1.166 35 G CA 0.193 45.615 45.100 0.538 0.000 0.767 35 G HN 0.794 nan 8.290 nan 0.000 0.546 36 S N -2.331 113.646 115.700 0.461 0.000 2.671 36 S HA 0.692 5.169 4.470 0.012 0.000 0.277 36 S C -0.237 174.533 174.600 0.283 0.000 1.165 36 S CA -0.026 58.420 58.200 0.412 0.000 0.822 36 S CB 1.754 65.263 63.200 0.515 0.000 1.150 36 S HN 0.661 nan 8.310 nan 0.000 0.479 37 A N 0.142 123.093 122.820 0.218 0.000 2.610 37 A HA 0.588 4.915 4.320 0.012 0.000 0.291 37 A C -0.850 176.791 177.584 0.096 0.000 1.116 37 A CA -0.306 51.817 52.037 0.143 0.000 0.963 37 A CB -0.423 18.654 19.000 0.128 0.000 1.220 37 A HN 0.678 nan 8.150 nan 0.000 0.530 38 D N -0.201 120.269 120.400 0.116 0.000 2.256 38 D HA 0.445 5.092 4.640 0.012 0.000 0.246 38 D C -0.802 175.489 176.300 -0.015 0.000 1.042 38 D CA 0.015 54.047 54.000 0.054 0.000 0.841 38 D CB 1.988 42.858 40.800 0.116 0.000 1.223 38 D HN 0.205 nan 8.370 nan 0.000 0.470 39 L N 4.751 125.898 121.223 -0.126 0.000 2.272 39 L HA 0.476 4.824 4.340 0.012 0.000 0.284 39 L C -1.173 175.548 176.870 -0.249 0.000 1.045 39 L CA -0.578 54.134 54.840 -0.213 0.000 0.842 39 L CB 0.104 42.035 42.059 -0.213 0.000 1.224 39 L HN 0.485 nan 8.230 nan 0.000 0.430 40 W N 5.936 127.008 121.300 -0.379 0.000 2.844 40 W HA 0.714 5.381 4.660 0.012 0.000 0.340 40 W C -1.843 174.555 176.519 -0.201 0.000 1.093 40 W CA -1.038 56.011 57.345 -0.493 0.000 1.212 40 W CB 1.147 30.078 29.460 -0.881 0.000 1.422 40 W HN 0.251 nan 8.180 nan 0.000 0.515 41 V N -0.074 119.968 119.914 0.213 0.000 2.925 41 V HA 0.555 4.682 4.120 0.012 0.000 0.311 41 V C -0.718 175.656 176.094 0.467 0.000 1.104 41 V CA -1.221 61.186 62.300 0.178 0.000 0.954 41 V CB 1.678 33.530 31.823 0.049 0.000 1.022 41 V HN 0.476 nan 8.190 nan 0.000 0.427 42 F N 3.067 123.129 119.950 0.187 0.000 2.607 42 F HA 0.519 5.054 4.527 0.013 0.000 0.374 42 F C 1.199 177.117 175.800 0.196 0.000 1.104 42 F CA 1.420 59.527 58.000 0.179 0.000 1.296 42 F CB 0.836 39.830 39.000 -0.010 0.000 1.085 42 F HN 1.005 nan 8.300 nan 0.000 0.584 43 S N -0.472 115.406 115.700 0.295 0.000 2.685 43 S HA 0.387 4.864 4.470 0.012 0.000 0.282 43 S C 0.477 175.156 174.600 0.133 0.000 1.159 43 S CA -0.160 58.176 58.200 0.228 0.000 0.833 43 S CB 1.318 64.668 63.200 0.250 0.000 1.151 43 S HN 0.625 nan 8.310 nan 0.000 0.485 44 T N -1.505 113.081 114.554 0.054 0.000 3.163 44 T HA 0.093 4.450 4.350 0.012 0.000 0.260 44 T C 0.886 175.604 174.700 0.029 0.000 1.156 44 T CA 0.986 63.102 62.100 0.026 0.000 1.072 44 T CB -0.652 68.193 68.868 -0.038 0.000 0.937 44 T HN 0.724 nan 8.240 nan 0.000 0.528 45 E N 0.565 120.793 120.200 0.046 0.000 2.427 45 E HA 0.185 4.543 4.350 0.012 0.000 0.196 45 E C 0.376 177.000 176.600 0.041 0.000 1.028 45 E CA -0.023 56.409 56.400 0.054 0.000 0.864 45 E CB -0.059 29.697 29.700 0.093 0.000 0.813 45 E HN 0.552 nan 8.360 nan 0.000 0.514 46 L N 2.021 123.271 121.223 0.045 0.000 2.453 46 L HA 0.186 4.533 4.340 0.012 0.000 0.261 46 L C -2.093 174.801 176.870 0.040 0.000 1.179 46 L CA -2.192 52.663 54.840 0.025 0.000 0.813 46 L CB -0.112 41.964 42.059 0.028 0.000 1.110 46 L HN -0.223 nan 8.230 nan 0.000 0.466 47 P HA -0.040 nan 4.420 nan 0.000 0.266 47 P C 0.055 177.395 177.300 0.066 0.000 1.195 47 P CA 0.064 63.189 63.100 0.042 0.000 0.768 47 P CB 0.727 32.449 31.700 0.037 0.000 0.838 48 A N 3.187 126.044 122.820 0.061 0.000 1.958 48 A HA -0.243 4.084 4.320 0.012 0.000 0.221 48 A C 2.156 179.794 177.584 0.091 0.000 1.178 48 A CA 2.496 54.577 52.037 0.072 0.000 0.642 48 A CB -1.704 17.328 19.000 0.054 0.000 0.816 48 A HN 0.630 nan 8.150 nan 0.000 0.453 49 S N -0.737 115.012 115.700 0.083 0.000 2.423 49 S HA -0.196 4.281 4.470 0.012 0.000 0.231 49 S C 1.764 176.446 174.600 0.137 0.000 1.014 49 S CA 1.303 59.559 58.200 0.094 0.000 0.965 49 S CB -0.440 62.805 63.200 0.074 0.000 0.785 49 S HN 0.715 nan 8.310 nan 0.000 0.495 50 Q N 0.545 120.435 119.800 0.149 0.000 2.432 50 Q HA 0.107 4.455 4.340 0.012 0.000 0.205 50 Q C 2.079 178.274 176.000 0.325 0.000 0.945 50 Q CA 0.592 56.526 55.803 0.219 0.000 0.924 50 Q CB -0.111 28.718 28.738 0.152 0.000 1.016 50 Q HN 0.718 nan 8.270 nan 0.000 0.503 51 Q N 0.049 120.007 119.800 0.264 0.000 2.331 51 Q HA 0.047 4.394 4.340 0.012 0.000 0.203 51 Q C 0.195 176.370 176.000 0.292 0.000 0.944 51 Q CA 0.070 56.054 55.803 0.302 0.000 0.892 51 Q CB 0.428 29.286 28.738 0.201 0.000 0.983 51 Q HN 0.098 nan 8.270 nan 0.000 0.482 52 S N 0.011 115.847 115.700 0.226 0.000 2.549 52 S HA 0.247 4.724 4.470 0.012 0.000 0.286 52 S C 1.081 175.754 174.600 0.122 0.000 1.314 52 S CA 0.564 58.851 58.200 0.145 0.000 1.062 52 S CB 0.812 64.074 63.200 0.104 0.000 0.865 52 S HN 0.628 nan 8.310 nan 0.000 0.498 53 G N 1.813 110.613 108.800 -0.000 0.000 2.176 53 G HA2 -0.187 3.780 3.960 0.012 0.000 0.253 53 G HA3 -0.187 3.780 3.960 0.012 0.000 0.253 53 G C -0.067 174.585 174.900 -0.414 0.000 0.979 53 G CA -0.064 44.929 45.100 -0.178 0.000 0.641 53 G HN 0.769 nan 8.290 nan 0.000 0.530 54 H N -0.101 118.924 119.070 -0.075 0.000 2.797 54 H HA 0.598 5.161 4.556 0.012 0.000 0.372 54 H C -0.408 174.883 175.328 -0.062 0.000 1.168 54 H CA -0.111 55.847 56.048 -0.150 0.000 1.163 54 H CB 1.844 31.434 29.762 -0.286 0.000 1.778 54 H HN 0.152 nan 8.280 nan 0.000 0.551 55 S N 1.483 117.221 115.700 0.062 0.000 2.545 55 S HA 0.330 4.807 4.470 0.012 0.000 0.275 55 S C 0.256 174.930 174.600 0.124 0.000 1.299 55 S CA -0.731 57.510 58.200 0.068 0.000 1.048 55 S CB 0.757 63.975 63.200 0.030 0.000 0.938 55 S HN 0.448 nan 8.310 nan 0.000 0.496 56 V N 1.584 121.581 119.914 0.137 0.000 2.823 56 V HA 0.644 4.771 4.120 0.012 0.000 0.312 56 V C -1.140 175.068 176.094 0.191 0.000 1.072 56 V CA -1.122 61.294 62.300 0.194 0.000 0.937 56 V CB 1.350 33.289 31.823 0.194 0.000 1.013 56 V HN 0.755 nan 8.190 nan 0.000 0.430 57 Y N 3.657 123.999 120.300 0.071 0.000 2.335 57 Y HA 0.408 4.965 4.550 0.012 0.000 0.331 57 Y C 0.458 176.351 175.900 -0.012 0.000 1.094 57 Y CA -0.669 57.443 58.100 0.020 0.000 1.253 57 Y CB 0.990 39.464 38.460 0.023 0.000 1.203 57 Y HN 0.961 nan 8.280 nan 0.000 0.508 58 N N 8.559 126.959 118.700 -0.500 0.000 2.609 58 N HA 0.239 4.986 4.740 0.012 0.000 0.234 58 N C -2.183 172.758 175.510 -0.948 0.000 1.001 58 N CA -1.976 50.754 53.050 -0.535 0.000 0.926 58 N CB 1.269 39.605 38.487 -0.252 0.000 1.130 58 N HN 0.414 nan 8.380 nan 0.000 0.510 59 P HA -0.132 nan 4.420 nan 0.000 0.220 59 P C 1.434 178.316 177.300 -0.696 0.000 1.148 59 P CA 0.900 63.228 63.100 -1.286 0.000 0.803 59 P CB 0.168 30.726 31.700 -1.904 0.000 0.782 60 S N -0.283 115.133 115.700 -0.472 0.000 2.447 60 S HA -0.059 4.418 4.470 0.012 0.000 0.233 60 S C 2.020 176.520 174.600 -0.167 0.000 1.006 60 S CA 1.026 59.085 58.200 -0.236 0.000 0.957 60 S CB -1.013 62.094 63.200 -0.155 0.000 0.773 60 S HN 0.113 nan 8.310 nan 0.000 0.507 61 A N 1.366 124.070 122.820 -0.193 0.000 1.897 61 A HA 0.090 4.417 4.320 0.012 0.000 0.215 61 A C 2.362 179.905 177.584 -0.070 0.000 1.181 61 A CA 1.832 53.802 52.037 -0.112 0.000 0.620 61 A CB -0.783 18.155 19.000 -0.104 0.000 0.821 61 A HN 0.845 nan 8.150 nan 0.000 0.443 62 T N -4.860 109.648 114.554 -0.077 0.000 3.046 62 T HA 0.395 4.752 4.350 0.012 0.000 0.270 62 T C 0.843 175.578 174.700 0.058 0.000 0.920 62 T CA 0.493 62.599 62.100 0.010 0.000 0.874 62 T CB -0.204 68.700 68.868 0.060 0.000 1.214 62 T HN 0.550 nan 8.240 nan 0.000 0.536 63 G N 1.469 110.284 108.800 0.025 0.000 2.476 63 G HA2 0.562 4.529 3.960 0.012 0.000 0.286 63 G HA3 0.562 4.529 3.960 0.012 0.000 0.286 63 G C -0.800 174.240 174.900 0.233 0.000 1.177 63 G CA -0.603 44.594 45.100 0.161 0.000 0.870 63 G HN 0.116 nan 8.290 nan 0.000 0.528 64 K N 1.413 122.001 120.400 0.313 0.000 2.394 64 K HA 0.182 4.509 4.320 0.012 0.000 0.260 64 K C 0.362 177.127 176.600 0.274 0.000 0.967 64 K CA -0.398 56.041 56.287 0.253 0.000 0.855 64 K CB 1.928 34.504 32.500 0.126 0.000 1.101 64 K HN 0.917 nan 8.250 nan 0.000 0.433 65 E N 2.977 123.321 120.200 0.239 0.000 2.442 65 E HA -0.002 4.355 4.350 0.012 0.000 0.262 65 E C -0.580 175.926 176.600 -0.157 0.000 1.004 65 E CA -0.063 56.229 56.400 -0.179 0.000 0.928 65 E CB 0.564 30.164 29.700 -0.167 0.000 0.937 65 E HN 0.382 nan 8.360 nan 0.000 0.446 66 L N 3.465 124.526 121.223 -0.270 0.000 2.302 66 L HA 0.112 4.460 4.340 0.012 0.000 0.285 66 L C 0.346 177.152 176.870 -0.106 0.000 1.090 66 L CA -0.557 54.114 54.840 -0.281 0.000 0.866 66 L CB 1.007 42.796 42.059 -0.451 0.000 1.244 66 L HN 0.638 nan 8.230 nan 0.000 0.435 67 S N 2.694 118.376 115.700 -0.030 0.000 2.546 67 S HA 0.233 4.710 4.470 0.012 0.000 0.290 67 S C 1.280 176.005 174.600 0.208 0.000 1.262 67 S CA 0.653 58.889 58.200 0.059 0.000 1.083 67 S CB 0.280 63.507 63.200 0.045 0.000 0.859 67 S HN 0.990 nan 8.310 nan 0.000 0.495 68 G N 3.521 112.397 108.800 0.126 0.000 2.162 68 G HA2 -0.258 3.710 3.960 0.012 0.000 0.260 68 G HA3 -0.258 3.710 3.960 0.012 0.000 0.260 68 G C -0.166 174.761 174.900 0.045 0.000 0.976 68 G CA 0.452 45.596 45.100 0.074 0.000 0.655 68 G HN 0.710 nan 8.290 nan 0.000 0.533 69 Y N 1.436 121.707 120.300 -0.048 0.000 2.310 69 Y HA 0.594 5.151 4.550 0.012 0.000 0.326 69 Y C 1.169 177.070 175.900 0.001 0.000 1.151 69 Y CA 0.209 58.297 58.100 -0.020 0.000 1.195 69 Y CB 1.732 40.179 38.460 -0.021 0.000 1.210 69 Y HN 0.385 nan 8.280 nan 0.000 0.483 70 T N -0.084 114.547 114.554 0.128 0.000 2.838 70 T HA 0.702 5.059 4.350 0.012 0.000 0.292 70 T C -1.354 173.479 174.700 0.221 0.000 1.113 70 T CA -0.963 61.202 62.100 0.107 0.000 1.008 70 T CB 2.091 70.936 68.868 -0.038 0.000 1.259 70 T HN 0.753 nan 8.240 nan 0.000 0.520 71 W N -0.398 120.891 121.300 -0.018 0.000 3.167 71 W HA 0.774 5.441 4.660 0.011 0.000 0.324 71 W C -1.784 174.688 176.519 -0.078 0.000 1.230 71 W CA -1.194 56.133 57.345 -0.030 0.000 1.184 71 W CB 0.976 30.434 29.460 -0.002 0.000 1.414 71 W HN 1.007 nan 8.180 nan 0.000 0.551 72 S N 2.756 118.442 115.700 -0.022 0.000 2.605 72 S HA 0.592 5.069 4.470 0.012 0.000 0.279 72 S C -1.909 172.666 174.600 -0.042 0.000 1.166 72 S CA -0.486 57.582 58.200 -0.221 0.000 0.975 72 S CB 0.976 64.039 63.200 -0.229 0.000 1.111 72 S HN 0.584 nan 8.310 nan 0.000 0.465 73 I N 3.380 123.905 120.570 -0.075 0.000 2.689 73 I HA 0.730 4.907 4.170 0.012 0.000 0.299 73 I C -0.973 174.992 176.117 -0.255 0.000 1.059 73 I CA -0.204 61.019 61.300 -0.129 0.000 1.055 73 I CB 2.248 40.192 38.000 -0.093 0.000 1.243 73 I HN 0.631 nan 8.210 nan 0.000 0.425 74 S N 5.093 120.620 115.700 -0.289 0.000 2.557 74 S HA 0.614 5.091 4.470 0.012 0.000 0.291 74 S C -1.350 173.131 174.600 -0.199 0.000 1.116 74 S CA -0.403 57.692 58.200 -0.175 0.000 0.992 74 S CB 1.285 64.459 63.200 -0.045 0.000 1.028 74 S HN 0.422 nan 8.310 nan 0.000 0.484 75 Y N 0.218 120.637 120.300 0.198 0.000 2.602 75 Y HA 0.548 5.105 4.550 0.013 0.000 0.330 75 Y C 1.666 177.653 175.900 0.145 0.000 1.114 75 Y CA -0.714 57.513 58.100 0.211 0.000 1.182 75 Y CB 0.520 39.145 38.460 0.275 0.000 1.305 75 Y HN 0.734 nan 8.280 nan 0.000 0.502 76 G N 0.016 109.010 108.800 0.324 0.000 2.442 76 G HA2 -0.276 3.691 3.960 0.012 0.000 0.219 76 G HA3 -0.276 3.691 3.960 0.012 0.000 0.219 76 G C 0.766 175.735 174.900 0.116 0.000 1.141 76 G CA 1.278 46.483 45.100 0.175 0.000 0.763 76 G HN 0.774 nan 8.290 nan 0.000 0.554 77 D N -0.890 119.585 120.400 0.125 0.000 2.336 77 D HA 0.274 4.921 4.640 0.012 0.000 0.229 77 D C 1.668 178.004 176.300 0.061 0.000 1.061 77 D CA 0.643 54.679 54.000 0.060 0.000 0.875 77 D CB -0.431 40.384 40.800 0.026 0.000 0.904 77 D HN 0.503 nan 8.370 nan 0.000 0.525 78 G N -0.049 108.813 108.800 0.103 0.000 2.195 78 G HA2 -0.291 3.676 3.960 0.012 0.000 0.246 78 G HA3 -0.291 3.676 3.960 0.012 0.000 0.246 78 G C 0.478 175.439 174.900 0.102 0.000 0.984 78 G CA 0.313 45.462 45.100 0.080 0.000 0.633 78 G HN 0.826 nan 8.290 nan 0.000 0.525 79 S N -0.034 115.754 115.700 0.147 0.000 2.600 79 S HA 0.788 5.265 4.470 0.012 0.000 0.265 79 S C 0.257 175.093 174.600 0.394 0.000 1.325 79 S CA 0.898 59.206 58.200 0.181 0.000 1.002 79 S CB 1.949 65.097 63.200 -0.086 0.000 0.921 79 S HN 2.118 nan 8.310 nan 0.000 0.554 80 S N -0.469 115.497 115.700 0.443 0.000 2.588 80 S HA 0.864 5.341 4.470 0.012 0.000 0.269 80 S C -0.932 173.757 174.600 0.149 0.000 1.157 80 S CA -0.535 57.818 58.200 0.256 0.000 0.824 80 S CB 0.981 64.213 63.200 0.055 0.000 1.126 80 S HN 2.081 nan 8.310 nan 0.000 0.464 81 A N 0.572 123.281 122.820 -0.185 0.000 2.608 81 A HA 0.960 5.287 4.320 0.012 0.000 0.292 81 A C -0.545 176.532 177.584 -0.845 0.000 1.066 81 A CA -0.189 51.515 52.037 -0.556 0.000 0.676 81 A CB 1.027 19.346 19.000 -1.135 0.000 1.277 81 A HN 2.373 nan 8.150 nan 0.000 0.413 82 S N -0.583 114.399 115.700 -1.197 0.000 2.588 82 S HA 0.979 5.456 4.470 0.012 0.000 0.269 82 S C -0.086 173.542 174.600 -1.621 0.000 1.157 82 S CA 0.191 57.400 58.200 -1.653 0.000 0.824 82 S CB 1.165 63.875 63.200 -0.817 0.000 1.126 82 S HN 2.716 nan 8.310 nan 0.000 0.464 83 G N 0.934 108.708 108.800 -1.710 0.000 2.441 83 G HA2 0.438 4.405 3.960 0.012 0.000 0.225 83 G HA3 0.438 4.405 3.960 0.012 0.000 0.225 83 G C -1.831 172.897 174.900 -0.287 0.000 1.200 83 G CA -0.256 44.460 45.100 -0.640 0.000 0.947 83 G HN 1.248 nan 8.290 nan 0.000 0.484 84 N N -1.993 116.860 118.700 0.254 0.000 2.701 84 N HA 0.735 5.483 4.740 0.012 0.000 0.290 84 N C -1.464 174.280 175.510 0.391 0.000 1.338 84 N CA -0.878 52.337 53.050 0.275 0.000 0.799 84 N CB 2.812 41.359 38.487 0.100 0.000 1.491 84 N HN 0.479 nan 8.380 nan 0.000 0.540 85 V N 0.468 120.405 119.914 0.039 0.000 2.709 85 V HA 0.565 4.692 4.120 0.012 0.000 0.308 85 V C -1.447 174.413 176.094 -0.391 0.000 1.062 85 V CA -0.610 61.694 62.300 0.006 0.000 0.901 85 V CB 1.016 32.884 31.823 0.075 0.000 1.003 85 V HN 0.586 nan 8.190 nan 0.000 0.425 86 F N 1.038 121.060 119.950 0.120 0.000 2.588 86 F HA 0.707 5.241 4.527 0.012 0.000 0.314 86 F C 0.509 176.340 175.800 0.053 0.000 1.069 86 F CA -0.693 57.372 58.000 0.109 0.000 0.931 86 F CB 2.406 41.534 39.000 0.215 0.000 1.260 86 F HN 0.542 nan 8.300 nan 0.000 0.465 87 T N -1.385 113.290 114.554 0.201 0.000 2.902 87 T HA 0.710 5.067 4.350 0.012 0.000 0.283 87 T C -1.158 173.628 174.700 0.143 0.000 1.009 87 T CA -0.468 61.697 62.100 0.108 0.000 1.051 87 T CB 2.203 71.096 68.868 0.041 0.000 0.999 87 T HN 0.569 nan 8.240 nan 0.000 0.474 88 D N -0.048 120.402 120.400 0.085 0.000 2.692 88 D HA 0.313 4.960 4.640 0.012 0.000 0.290 88 D C -0.903 175.415 176.300 0.029 0.000 1.281 88 D CA -0.425 53.624 54.000 0.082 0.000 0.804 88 D CB 2.263 43.125 40.800 0.102 0.000 1.331 88 D HN 0.746 nan 8.370 nan 0.000 0.432 89 S N -0.016 115.699 115.700 0.025 0.000 2.499 89 S HA 0.575 5.052 4.470 0.012 0.000 0.275 89 S C -0.223 174.334 174.600 -0.072 0.000 1.257 89 S CA -0.487 57.690 58.200 -0.039 0.000 1.050 89 S CB 0.871 64.061 63.200 -0.018 0.000 0.937 89 S HN 0.239 nan 8.310 nan 0.000 0.490 90 V N 3.744 123.604 119.914 -0.089 0.000 2.483 90 V HA 0.494 4.621 4.120 0.012 0.000 0.297 90 V C -0.210 175.839 176.094 -0.075 0.000 1.027 90 V CA -0.522 61.719 62.300 -0.097 0.000 0.855 90 V CB 1.865 33.640 31.823 -0.080 0.000 0.995 90 V HN 1.047 nan 8.190 nan 0.000 0.424 91 T N 4.471 118.940 114.554 -0.141 0.000 2.809 91 T HA 0.639 4.997 4.350 0.012 0.000 0.284 91 T C -0.573 173.994 174.700 -0.223 0.000 0.992 91 T CA -0.429 61.600 62.100 -0.119 0.000 0.957 91 T CB 1.639 70.462 68.868 -0.075 0.000 0.942 91 T HN 0.327 nan 8.240 nan 0.000 0.439 92 V N 2.461 122.204 119.914 -0.285 0.000 2.443 92 V HA 0.643 4.771 4.120 0.012 0.000 0.293 92 V C 0.994 177.028 176.094 -0.099 0.000 1.021 92 V CA -0.389 61.710 62.300 -0.334 0.000 0.848 92 V CB 1.238 32.509 31.823 -0.920 0.000 0.998 92 V HN 1.183 nan 8.190 nan 0.000 0.424 93 G N 3.579 112.382 108.800 0.006 0.000 2.225 93 G HA2 0.002 3.969 3.960 0.012 0.000 0.267 93 G HA3 0.002 3.969 3.960 0.012 0.000 0.267 93 G C 1.203 176.160 174.900 0.095 0.000 1.024 93 G CA 0.819 45.985 45.100 0.110 0.000 0.784 93 G HN 2.368 nan 8.290 nan 0.000 0.507 94 G N -3.113 105.714 108.800 0.046 0.000 2.184 94 G HA2 -0.045 3.922 3.960 0.012 0.000 0.264 94 G HA3 -0.045 3.922 3.960 0.012 0.000 0.264 94 G C 0.373 175.305 174.900 0.053 0.000 0.975 94 G CA 0.613 45.739 45.100 0.044 0.000 0.642 94 G HN 1.673 nan 8.290 nan 0.000 0.536 95 V N 1.573 121.530 119.914 0.073 0.000 2.370 95 V HA 0.599 4.726 4.120 0.012 0.000 0.279 95 V C 0.499 176.651 176.094 0.098 0.000 1.029 95 V CA 0.006 62.362 62.300 0.093 0.000 0.870 95 V CB 1.588 33.493 31.823 0.135 0.000 0.984 95 V HN 0.254 nan 8.190 nan 0.000 0.451 96 T N 4.697 119.253 114.554 0.003 0.000 2.771 96 T HA 0.618 4.975 4.350 0.012 0.000 0.281 96 T C 0.151 174.725 174.700 -0.210 0.000 0.982 96 T CA -0.228 61.803 62.100 -0.115 0.000 0.978 96 T CB 1.414 70.132 68.868 -0.250 0.000 0.930 96 T HN 0.854 nan 8.240 nan 0.000 0.447 97 A N 4.237 126.977 122.820 -0.132 0.000 2.252 97 A HA 0.499 4.827 4.320 0.012 0.000 0.309 97 A C -0.063 177.384 177.584 -0.228 0.000 1.285 97 A CA -0.678 51.254 52.037 -0.175 0.000 0.900 97 A CB 0.138 19.070 19.000 -0.113 0.000 1.157 97 A HN 0.897 nan 8.150 nan 0.000 0.536 98 H N 1.250 120.306 119.070 -0.024 0.000 2.487 98 H HA 0.411 4.974 4.556 0.012 0.000 0.333 98 H C 1.238 176.554 175.328 -0.021 0.000 1.114 98 H CA 0.631 56.671 56.048 -0.012 0.000 1.310 98 H CB 1.475 31.229 29.762 -0.012 0.000 1.462 98 H HN 1.212 nan 8.280 nan 0.000 0.516 99 G N 2.753 111.612 108.800 0.098 0.000 2.198 99 G HA2 -0.292 3.676 3.960 0.012 0.000 0.260 99 G HA3 -0.292 3.676 3.960 0.012 0.000 0.260 99 G C 0.317 175.223 174.900 0.010 0.000 1.025 99 G CA 0.420 45.548 45.100 0.047 0.000 0.769 99 G HN 0.633 nan 8.290 nan 0.000 0.507 100 Q N 0.467 120.268 119.800 0.001 0.000 2.304 100 Q HA 0.661 5.008 4.340 0.012 0.000 0.260 100 Q C 0.576 176.562 176.000 -0.024 0.000 0.965 100 Q CA 0.448 56.239 55.803 -0.019 0.000 0.898 100 Q CB 0.867 29.602 28.738 -0.007 0.000 1.196 100 Q HN 1.251 nan 8.270 nan 0.000 0.402 101 A N 4.173 126.971 122.820 -0.036 0.000 2.491 101 A HA 0.437 4.764 4.320 0.012 0.000 0.261 101 A C -0.740 176.800 177.584 -0.073 0.000 1.101 101 A CA -0.382 51.630 52.037 -0.041 0.000 0.772 101 A CB 0.168 19.139 19.000 -0.048 0.000 1.043 101 A HN 0.562 nan 8.150 nan 0.000 0.501 102 V N 4.558 124.440 119.914 -0.054 0.000 2.378 102 V HA 0.236 4.363 4.120 0.012 0.000 0.288 102 V C -0.079 175.995 176.094 -0.032 0.000 1.016 102 V CA -0.421 61.803 62.300 -0.126 0.000 0.840 102 V CB 1.349 33.006 31.823 -0.276 0.000 0.994 102 V HN 0.956 nan 8.190 nan 0.000 0.431 103 Q N 3.543 123.221 119.800 -0.204 0.000 2.421 103 Q HA 0.602 4.949 4.340 0.012 0.000 0.242 103 Q C 0.144 176.156 176.000 0.019 0.000 1.024 103 Q CA -0.290 55.264 55.803 -0.416 0.000 0.891 103 Q CB 1.595 29.481 28.738 -1.419 0.000 1.222 103 Q HN 0.876 nan 8.270 nan 0.000 0.483 104 A N 2.230 125.350 122.820 0.500 0.000 2.354 104 A HA 0.555 4.882 4.320 0.012 0.000 0.281 104 A C 0.150 178.143 177.584 0.681 0.000 1.174 104 A CA -0.390 52.003 52.037 0.594 0.000 0.828 104 A CB 0.364 19.746 19.000 0.636 0.000 1.099 104 A HN 0.760 nan 8.150 nan 0.000 0.516 105 A N 2.426 125.584 122.820 0.563 0.000 2.440 105 A HA 0.420 4.747 4.320 0.012 0.000 0.251 105 A C 0.718 178.362 177.584 0.100 0.000 1.089 105 A CA -0.097 52.144 52.037 0.341 0.000 0.779 105 A CB 0.211 19.286 19.000 0.125 0.000 1.022 105 A HN 0.940 nan 8.150 nan 0.000 0.492 106 Q N -0.046 119.719 119.800 -0.057 0.000 2.391 106 Q HA 0.104 4.451 4.340 0.012 0.000 0.243 106 Q C -0.343 175.571 176.000 -0.145 0.000 0.874 106 Q CA 0.491 56.245 55.803 -0.081 0.000 0.950 106 Q CB 0.502 29.185 28.738 -0.093 0.000 1.103 106 Q HN 0.803 nan 8.270 nan 0.000 0.544 107 Q N 0.740 120.394 119.800 -0.242 0.000 2.331 107 Q HA 0.522 4.869 4.340 0.012 0.000 0.272 107 Q C -0.958 174.871 176.000 -0.286 0.000 1.062 107 Q CA -0.437 55.230 55.803 -0.226 0.000 0.806 107 Q CB 2.914 31.516 28.738 -0.226 0.000 1.312 107 Q HN 0.222 nan 8.270 nan 0.000 0.431 108 I N -1.677 118.780 120.570 -0.187 0.000 2.686 108 I HA 0.608 4.785 4.170 0.012 0.000 0.295 108 I C 0.276 176.423 176.117 0.051 0.000 1.114 108 I CA -0.948 60.281 61.300 -0.117 0.000 1.038 108 I CB 2.168 40.063 38.000 -0.175 0.000 1.238 108 I HN 0.534 nan 8.210 nan 0.000 0.420 109 S N 3.923 119.734 115.700 0.184 0.000 2.634 109 S HA 0.547 5.024 4.470 0.012 0.000 0.261 109 S C 1.440 176.124 174.600 0.141 0.000 1.271 109 S CA -0.033 58.250 58.200 0.138 0.000 0.985 109 S CB 1.482 64.764 63.200 0.138 0.000 0.968 109 S HN 1.053 nan 8.310 nan 0.000 0.568 110 A N 0.436 123.301 122.820 0.075 0.000 1.927 110 A HA -0.238 4.089 4.320 0.012 0.000 0.220 110 A C 2.337 179.954 177.584 0.055 0.000 1.185 110 A CA 2.188 54.263 52.037 0.063 0.000 0.639 110 A CB -1.438 17.582 19.000 0.033 0.000 0.820 110 A HN 0.972 nan 8.150 nan 0.000 0.451 111 Q N -1.672 118.106 119.800 -0.038 0.000 2.084 111 Q HA -0.181 4.166 4.340 0.012 0.000 0.202 111 Q C 1.713 177.662 176.000 -0.085 0.000 0.978 111 Q CA 1.913 57.633 55.803 -0.138 0.000 0.844 111 Q CB -0.222 28.321 28.738 -0.325 0.000 0.898 111 Q HN 0.634 nan 8.270 nan 0.000 0.426 112 F N 0.827 120.921 119.950 0.240 0.000 2.259 112 F HA -0.059 4.475 4.527 0.012 0.000 0.298 112 F C 2.299 178.345 175.800 0.411 0.000 1.088 112 F CA 0.915 59.139 58.000 0.373 0.000 1.358 112 F CB -0.315 38.950 39.000 0.442 0.000 1.040 112 F HN 0.129 nan 8.300 nan 0.000 0.505 113 Q N -0.128 119.920 119.800 0.413 0.000 2.291 113 Q HA -0.202 4.145 4.340 0.012 0.000 0.206 113 Q C 1.475 177.652 176.000 0.295 0.000 0.976 113 Q CA 1.265 57.272 55.803 0.341 0.000 0.875 113 Q CB -0.273 28.590 28.738 0.207 0.000 0.927 113 Q HN 0.569 nan 8.270 nan 0.000 0.450 114 Q N -0.165 119.770 119.800 0.226 0.000 2.282 114 Q HA 0.041 4.388 4.340 0.012 0.000 0.206 114 Q C -0.449 175.648 176.000 0.161 0.000 0.878 114 Q CA -0.141 55.758 55.803 0.159 0.000 0.944 114 Q CB 0.715 29.507 28.738 0.091 0.000 1.100 114 Q HN 0.049 nan 8.270 nan 0.000 0.509 115 D N 0.849 121.396 120.400 0.246 0.000 2.454 115 D HA 0.042 4.689 4.640 0.012 0.000 0.225 115 D C 0.459 176.881 176.300 0.204 0.000 1.081 115 D CA -0.211 53.910 54.000 0.201 0.000 0.864 115 D CB 1.172 42.110 40.800 0.229 0.000 1.040 115 D HN 0.076 nan 8.370 nan 0.000 0.517 116 T N 0.322 114.892 114.554 0.026 0.000 3.188 116 T HA 0.090 4.447 4.350 0.012 0.000 0.250 116 T C 1.052 175.622 174.700 -0.217 0.000 1.077 116 T CA -0.287 61.665 62.100 -0.247 0.000 0.967 116 T CB -0.014 68.668 68.868 -0.310 0.000 1.006 116 T HN 0.147 nan 8.240 nan 0.000 0.552 117 N N 2.479 121.144 118.700 -0.058 0.000 2.416 117 N HA 0.040 4.787 4.740 0.012 0.000 0.177 117 N C 0.341 175.827 175.510 -0.040 0.000 1.036 117 N CA 0.535 53.553 53.050 -0.054 0.000 0.901 117 N CB 0.014 38.492 38.487 -0.016 0.000 0.976 117 N HN 0.797 nan 8.380 nan 0.000 0.444 118 N N -0.906 117.800 118.700 0.011 0.000 2.380 118 N HA 0.235 4.982 4.740 0.012 0.000 0.290 118 N C -1.036 174.449 175.510 -0.041 0.000 1.236 118 N CA -0.614 52.434 53.050 -0.004 0.000 0.780 118 N CB 1.157 39.658 38.487 0.024 0.000 1.438 118 N HN -0.305 nan 8.380 nan 0.000 0.491 119 D N -0.818 119.522 120.400 -0.101 0.000 2.501 119 D HA 0.350 4.997 4.640 0.012 0.000 0.226 119 D C 0.358 176.613 176.300 -0.075 0.000 1.198 119 D CA 0.265 54.167 54.000 -0.164 0.000 0.830 119 D CB 0.321 41.087 40.800 -0.056 0.000 1.014 119 D HN 0.845 nan 8.370 nan 0.000 0.496 120 G N 0.165 108.788 108.800 -0.294 0.000 2.316 120 G HA2 0.095 4.062 3.960 0.012 0.000 0.349 120 G HA3 0.095 4.062 3.960 0.012 0.000 0.349 120 G C -1.957 172.455 174.900 -0.814 0.000 1.274 120 G CA -1.005 43.486 45.100 -1.015 0.000 1.018 120 G HN 0.052 nan 8.290 nan 0.000 0.486 121 L N -0.347 120.217 121.223 -1.098 0.000 2.370 121 L HA 0.833 5.180 4.340 0.012 0.000 0.266 121 L C -0.290 176.324 176.870 -0.427 0.000 1.002 121 L CA -0.664 53.834 54.840 -0.569 0.000 0.818 121 L CB 1.932 43.758 42.059 -0.390 0.000 1.325 121 L HN 0.735 nan 8.230 nan 0.000 0.418 122 L N 2.124 123.154 121.223 -0.321 0.000 2.324 122 L HA 0.699 5.046 4.340 0.012 0.000 0.274 122 L C 0.266 176.921 176.870 -0.358 0.000 1.012 122 L CA -0.331 54.239 54.840 -0.451 0.000 0.859 122 L CB 1.011 42.560 42.059 -0.850 0.000 1.224 122 L HN 0.700 nan 8.230 nan 0.000 0.429 123 G N 4.374 113.069 108.800 -0.176 0.000 2.406 123 G HA2 0.390 4.357 3.960 0.012 0.000 0.251 123 G HA3 0.390 4.357 3.960 0.012 0.000 0.251 123 G C 0.121 174.972 174.900 -0.080 0.000 1.271 123 G CA -0.343 44.731 45.100 -0.042 0.000 0.859 123 G HN 0.728 nan 8.290 nan 0.000 0.540 124 L N 1.548 122.759 121.223 -0.019 0.000 3.298 124 L HA 0.315 4.662 4.340 0.012 0.000 0.296 124 L C 1.507 178.559 176.870 0.303 0.000 1.237 124 L CA -0.318 54.504 54.840 -0.029 0.000 1.038 124 L CB 0.199 41.995 42.059 -0.438 0.000 1.423 124 L HN 0.620 nan 8.230 nan 0.000 0.605 125 A N -0.100 122.919 122.820 0.332 0.000 2.292 125 A HA 0.468 4.795 4.320 0.012 0.000 0.265 125 A C -0.279 177.383 177.584 0.131 0.000 1.133 125 A CA -0.217 52.044 52.037 0.373 0.000 0.807 125 A CB 0.030 19.274 19.000 0.407 0.000 1.102 125 A HN 0.077 nan 8.150 nan 0.000 0.502 126 F N 0.172 120.151 119.950 0.049 0.000 2.563 126 F HA 0.097 4.631 4.527 0.012 0.000 0.363 126 F C 1.853 177.670 175.800 0.029 0.000 1.123 126 F CA 0.961 58.960 58.000 -0.002 0.000 1.307 126 F CB 0.485 39.393 39.000 -0.154 0.000 1.115 126 F HN 0.493 nan 8.300 nan 0.000 0.592 127 S N 0.496 116.304 115.700 0.181 0.000 2.469 127 S HA -0.185 4.292 4.470 0.012 0.000 0.238 127 S C 2.191 176.844 174.600 0.088 0.000 0.998 127 S CA 1.142 59.409 58.200 0.112 0.000 0.957 127 S CB -0.438 62.811 63.200 0.082 0.000 0.764 127 S HN 0.782 nan 8.310 nan 0.000 0.514 128 S N 2.187 117.941 115.700 0.091 0.000 2.440 128 S HA -0.078 4.399 4.470 0.012 0.000 0.238 128 S C 1.435 176.042 174.600 0.012 0.000 1.010 128 S CA 0.991 59.212 58.200 0.034 0.000 0.972 128 S CB -0.825 62.373 63.200 -0.004 0.000 0.774 128 S HN 0.788 nan 8.310 nan 0.000 0.501 129 I N -1.110 119.471 120.570 0.018 0.000 3.914 129 I HA 0.328 4.505 4.170 0.012 0.000 0.333 129 I C 0.283 176.427 176.117 0.045 0.000 1.449 129 I CA -0.767 60.531 61.300 -0.002 0.000 1.135 129 I CB -0.356 37.597 38.000 -0.079 0.000 1.073 129 I HN 0.072 nan 8.210 nan 0.000 0.401 130 N N 2.885 121.622 118.700 0.062 0.000 2.412 130 N HA -0.081 4.666 4.740 0.012 0.000 0.254 130 N C 1.090 176.646 175.510 0.077 0.000 1.232 130 N CA 1.196 54.291 53.050 0.074 0.000 0.880 130 N CB 1.138 39.664 38.487 0.065 0.000 1.076 130 N HN 0.422 nan 8.380 nan 0.000 0.458 131 T N -0.155 114.460 114.554 0.102 0.000 3.107 131 T HA 0.082 4.439 4.350 0.012 0.000 0.249 131 T C 0.811 175.596 174.700 0.141 0.000 1.096 131 T CA -0.297 61.869 62.100 0.111 0.000 1.012 131 T CB -0.175 68.772 68.868 0.131 0.000 0.977 131 T HN 0.172 nan 8.240 nan 0.000 0.527 132 V N 3.009 123.018 119.914 0.158 0.000 2.673 132 V HA 0.171 4.298 4.120 0.012 0.000 0.303 132 V C 0.093 176.267 176.094 0.132 0.000 1.046 132 V CA 0.089 62.508 62.300 0.198 0.000 1.126 132 V CB 0.556 32.504 31.823 0.208 0.000 0.934 132 V HN 0.538 nan 8.190 nan 0.000 0.487 133 Q N 6.827 126.675 119.800 0.079 0.000 2.348 133 Q HA 0.393 4.740 4.340 0.012 0.000 0.271 133 Q C -1.928 173.869 176.000 -0.340 0.000 1.067 133 Q CA -2.067 53.693 55.803 -0.071 0.000 0.839 133 Q CB 1.923 30.616 28.738 -0.076 0.000 1.354 133 Q HN 0.406 nan 8.270 nan 0.000 0.447 134 P HA -0.019 nan 4.420 nan 0.000 0.245 134 P C -0.431 176.789 177.300 -0.133 0.000 1.206 134 P CA 0.650 63.575 63.100 -0.291 0.000 0.781 134 P CB 0.925 32.438 31.700 -0.312 0.000 0.994 135 Q N 0.215 120.003 119.800 -0.020 0.000 2.337 135 Q HA 0.355 4.702 4.340 0.012 0.000 0.270 135 Q C 0.043 176.157 176.000 0.190 0.000 1.043 135 Q CA -0.695 55.193 55.803 0.141 0.000 0.794 135 Q CB 2.182 31.054 28.738 0.223 0.000 1.281 135 Q HN 0.001 nan 8.270 nan 0.000 0.446 136 S N 2.243 118.009 115.700 0.110 0.000 2.584 136 S HA 0.218 4.695 4.470 0.012 0.000 0.270 136 S C -0.044 174.609 174.600 0.088 0.000 1.346 136 S CA -0.569 57.690 58.200 0.098 0.000 1.018 136 S CB 0.938 64.177 63.200 0.064 0.000 0.899 136 S HN 0.453 nan 8.310 nan 0.000 0.542 137 Q N 0.851 120.692 119.800 0.068 0.000 2.306 137 Q HA 0.477 4.824 4.340 0.012 0.000 0.269 137 Q C -0.208 175.804 176.000 0.021 0.000 1.053 137 Q CA -0.675 55.147 55.803 0.032 0.000 0.879 137 Q CB 1.543 30.289 28.738 0.013 0.000 1.344 137 Q HN 0.931 nan 8.270 nan 0.000 0.464 138 T N -1.800 112.754 114.554 0.000 0.000 2.889 138 T HA 0.383 4.740 4.350 0.012 0.000 0.291 138 T C 0.604 175.300 174.700 -0.006 0.000 0.995 138 T CA -0.699 61.400 62.100 -0.002 0.000 1.092 138 T CB 0.683 69.533 68.868 -0.030 0.000 0.954 138 T HN 0.626 nan 8.240 nan 0.000 0.506 139 T N 0.731 115.296 114.554 0.019 0.000 2.748 139 T HA 0.154 4.511 4.350 0.012 0.000 0.304 139 T C 0.928 175.636 174.700 0.013 0.000 1.041 139 T CA -0.654 61.464 62.100 0.030 0.000 1.033 139 T CB 0.073 68.989 68.868 0.080 0.000 0.995 139 T HN 0.539 nan 8.240 nan 0.000 0.536 140 F N 1.217 121.091 119.950 -0.126 0.000 2.087 140 F HA -0.120 4.414 4.527 0.012 0.000 0.299 140 F C 1.803 177.560 175.800 -0.073 0.000 1.100 140 F CA 1.813 59.714 58.000 -0.164 0.000 1.226 140 F CB -0.659 38.162 39.000 -0.298 0.000 0.983 140 F HN 0.659 nan 8.300 nan 0.000 0.479 141 F N 1.447 121.301 119.950 -0.159 0.000 2.102 141 F HA -0.180 4.355 4.527 0.013 0.000 0.298 141 F C 2.271 178.007 175.800 -0.105 0.000 1.105 141 F CA 2.192 60.125 58.000 -0.112 0.000 1.239 141 F CB -0.966 38.101 39.000 0.113 0.000 0.991 141 F HN -0.042 nan 8.300 nan 0.000 0.474 142 D N -0.421 119.823 120.400 -0.260 0.000 2.144 142 D HA -0.135 4.512 4.640 0.012 0.000 0.199 142 D C 2.277 178.413 176.300 -0.273 0.000 0.984 142 D CA 1.821 55.644 54.000 -0.295 0.000 0.834 142 D CB -0.462 40.287 40.800 -0.085 0.000 0.955 142 D HN 0.305 nan 8.370 nan 0.000 0.465 143 T N 0.356 114.757 114.554 -0.255 0.000 2.746 143 T HA -0.111 4.246 4.350 0.012 0.000 0.267 143 T C 2.034 176.560 174.700 -0.291 0.000 1.039 143 T CA 1.558 63.515 62.100 -0.239 0.000 1.142 143 T CB -0.049 68.682 68.868 -0.227 0.000 0.866 143 T HN 0.183 nan 8.240 nan 0.000 0.444 144 V N 0.628 120.281 119.914 -0.434 0.000 3.650 144 V HA 0.230 4.357 4.120 0.012 0.000 0.271 144 V C 2.079 178.008 176.094 -0.275 0.000 1.281 144 V CA 0.517 62.596 62.300 -0.369 0.000 1.120 144 V CB -0.477 31.028 31.823 -0.530 0.000 0.856 144 V HN 0.504 nan 8.190 nan 0.000 0.443 145 K N 2.712 122.884 120.400 -0.380 0.000 2.147 145 K HA -0.122 4.205 4.320 0.012 0.000 0.205 145 K C 2.026 178.538 176.600 -0.147 0.000 1.049 145 K CA 1.996 58.073 56.287 -0.351 0.000 0.936 145 K CB -0.717 31.344 32.500 -0.732 0.000 0.722 145 K HN 0.620 nan 8.250 nan 0.000 0.446 146 S N 0.033 115.655 115.700 -0.130 0.000 2.561 146 S HA 0.047 4.524 4.470 0.012 0.000 0.225 146 S C 1.540 176.122 174.600 -0.031 0.000 0.977 146 S CA 0.632 58.797 58.200 -0.059 0.000 0.926 146 S CB 0.034 63.201 63.200 -0.054 0.000 0.769 146 S HN 0.294 nan 8.310 nan 0.000 0.533 147 S N 1.021 116.696 115.700 -0.041 0.000 2.501 147 S HA 0.368 4.845 4.470 0.012 0.000 0.220 147 S C 0.609 175.223 174.600 0.023 0.000 0.997 147 S CA -0.195 57.998 58.200 -0.012 0.000 0.919 147 S CB -0.255 62.931 63.200 -0.023 0.000 0.778 147 S HN 0.451 nan 8.310 nan 0.000 0.523 148 L N 0.685 121.932 121.223 0.041 0.000 2.453 148 L HA 0.318 4.665 4.340 0.012 0.000 0.261 148 L C 1.669 178.605 176.870 0.110 0.000 1.179 148 L CA -0.473 54.434 54.840 0.111 0.000 0.813 148 L CB 0.279 42.453 42.059 0.191 0.000 1.110 148 L HN 0.113 nan 8.230 nan 0.000 0.466 149 A N 1.564 124.466 122.820 0.136 0.000 1.902 149 A HA -0.082 4.245 4.320 0.012 0.000 0.217 149 A C 0.803 178.463 177.584 0.127 0.000 1.181 149 A CA 1.252 53.359 52.037 0.117 0.000 0.623 149 A CB -0.159 18.914 19.000 0.121 0.000 0.818 149 A HN 0.791 nan 8.150 nan 0.000 0.443 150 Q N -0.913 118.990 119.800 0.172 0.000 2.356 150 Q HA 0.358 4.705 4.340 0.012 0.000 0.270 150 Q C -2.790 173.340 176.000 0.217 0.000 1.058 150 Q CA -2.304 53.599 55.803 0.166 0.000 0.802 150 Q CB 2.614 31.451 28.738 0.164 0.000 1.303 150 Q HN 0.122 nan 8.270 nan 0.000 0.444 151 P HA 0.106 nan 4.420 nan 0.000 0.225 151 P C -1.347 176.248 177.300 0.492 0.000 1.813 151 P CA -0.044 63.215 63.100 0.264 0.000 1.013 151 P CB -0.283 31.499 31.700 0.138 0.000 1.961 152 L N 0.003 121.546 121.223 0.533 0.000 2.479 152 L HA 0.865 5.212 4.340 0.012 0.000 0.255 152 L C -0.889 176.109 176.870 0.214 0.000 1.026 152 L CA -1.512 53.513 54.840 0.308 0.000 0.842 152 L CB 1.314 43.425 42.059 0.086 0.000 1.444 152 L HN -0.014 nan 8.230 nan 0.000 0.409 153 F N -1.094 118.673 119.950 -0.307 0.000 2.629 153 F HA 1.063 5.596 4.527 0.011 0.000 0.316 153 F C -0.590 174.930 175.800 -0.466 0.000 1.081 153 F CA -0.805 56.893 58.000 -0.504 0.000 0.954 153 F CB 1.471 39.900 39.000 -0.952 0.000 1.337 153 F HN 0.897 nan 8.300 nan 0.000 0.474 154 A N 1.152 123.762 122.820 -0.351 0.000 2.539 154 A HA 0.805 5.132 4.320 0.012 0.000 0.296 154 A C -2.105 175.169 177.584 -0.516 0.000 1.073 154 A CA -0.856 50.856 52.037 -0.542 0.000 0.700 154 A CB 1.853 20.452 19.000 -0.667 0.000 1.296 154 A HN 1.496 nan 8.150 nan 0.000 0.405 155 V N 0.689 120.197 119.914 -0.676 0.000 2.686 155 V HA 0.787 4.914 4.120 0.012 0.000 0.306 155 V C -0.503 175.305 176.094 -0.476 0.000 1.065 155 V CA 0.158 62.090 62.300 -0.612 0.000 0.894 155 V CB 1.713 33.149 31.823 -0.644 0.000 1.004 155 V HN 1.911 nan 8.190 nan 0.000 0.424 156 A N 7.801 130.432 122.820 -0.316 0.000 2.293 156 A HA 0.791 5.118 4.320 0.012 0.000 0.312 156 A C -0.972 176.468 177.584 -0.239 0.000 1.309 156 A CA -0.481 51.481 52.037 -0.125 0.000 0.839 156 A CB 0.475 19.511 19.000 0.060 0.000 1.155 156 A HN 0.816 nan 8.150 nan 0.000 0.501 157 L N 2.325 123.386 121.223 -0.269 0.000 2.309 157 L HA 0.543 4.890 4.340 0.012 0.000 0.282 157 L C 0.140 176.960 176.870 -0.085 0.000 1.036 157 L CA -0.442 54.182 54.840 -0.359 0.000 0.806 157 L CB 1.727 43.386 42.059 -0.667 0.000 1.220 157 L HN 0.667 nan 8.230 nan 0.000 0.429 158 K N 0.175 120.636 120.400 0.101 0.000 2.400 158 K HA 0.384 4.711 4.320 0.012 0.000 0.246 158 K C -1.140 175.635 176.600 0.292 0.000 0.995 158 K CA -1.135 55.252 56.287 0.168 0.000 0.840 158 K CB 2.109 34.675 32.500 0.110 0.000 1.293 158 K HN 0.393 nan 8.250 nan 0.000 0.445 159 H N 1.967 121.111 119.070 0.123 0.000 2.864 159 H HA 0.043 4.601 4.556 0.005 0.000 0.281 159 H C -0.521 174.837 175.328 0.051 0.000 1.093 159 H CA 0.832 56.937 56.048 0.095 0.000 1.453 159 H CB 0.142 29.945 29.762 0.068 0.000 1.462 159 H HN 0.506 nan 8.280 nan 0.000 0.480 160 Q N 2.661 122.278 119.800 -0.306 0.000 2.453 160 Q HA -0.287 4.060 4.340 0.012 0.000 0.294 160 Q C -0.765 175.146 176.000 -0.150 0.000 1.295 160 Q CA 0.982 56.591 55.803 -0.323 0.000 0.853 160 Q CB -1.012 27.395 28.738 -0.550 0.000 1.193 160 Q HN 0.790 nan 8.270 nan 0.000 0.461 161 Q N -0.704 119.067 119.800 -0.048 0.000 2.435 161 Q HA 0.475 4.822 4.340 0.012 0.000 0.282 161 Q C -2.654 173.366 176.000 0.033 0.000 1.020 161 Q CA -2.127 53.671 55.803 -0.009 0.000 0.820 161 Q CB 2.350 31.094 28.738 0.011 0.000 1.436 161 Q HN -0.080 nan 8.270 nan 0.000 0.395 162 P HA 0.179 nan 4.420 nan 0.000 0.271 162 P C -0.580 176.746 177.300 0.043 0.000 1.218 162 P CA 0.128 63.251 63.100 0.038 0.000 0.780 162 P CB 0.854 32.563 31.700 0.016 0.000 0.901 163 G N 0.377 109.205 108.800 0.046 0.000 3.211 163 G HA2 0.698 4.665 3.960 0.012 0.000 0.262 163 G HA3 0.698 4.665 3.960 0.012 0.000 0.262 163 G C -0.989 173.896 174.900 -0.026 0.000 1.352 163 G CA -0.700 44.398 45.100 -0.002 0.000 1.004 163 G HN 0.526 nan 8.290 nan 0.000 0.559 164 V N -3.247 116.613 119.914 -0.090 0.000 3.007 164 V HA 0.736 4.863 4.120 0.012 0.000 0.311 164 V C -1.754 174.185 176.094 -0.259 0.000 1.120 164 V CA -1.367 60.895 62.300 -0.063 0.000 0.980 164 V CB 1.607 33.444 31.823 0.024 0.000 1.033 164 V HN 0.621 nan 8.190 nan 0.000 0.429 165 Y N 1.413 121.680 120.300 -0.056 0.000 2.369 165 Y HA 0.564 5.121 4.550 0.012 0.000 0.337 165 Y C 0.017 175.867 175.900 -0.084 0.000 0.961 165 Y CA -0.406 57.615 58.100 -0.131 0.000 1.186 165 Y CB 1.254 39.669 38.460 -0.074 0.000 1.139 165 Y HN 0.672 nan 8.280 nan 0.000 0.494 166 D N 4.377 124.721 120.400 -0.093 0.000 2.280 166 D HA 0.204 4.851 4.640 0.012 0.000 0.243 166 D C -0.907 175.334 176.300 -0.098 0.000 1.129 166 D CA -0.002 53.960 54.000 -0.064 0.000 0.848 166 D CB 0.838 41.388 40.800 -0.416 0.000 1.107 166 D HN 0.260 nan 8.370 nan 0.000 0.471 167 F N 0.261 120.415 119.950 0.340 0.000 2.427 167 F HA 0.412 4.946 4.527 0.012 0.000 0.346 167 F C 1.534 177.598 175.800 0.441 0.000 1.120 167 F CA -0.363 57.868 58.000 0.384 0.000 1.033 167 F CB 2.017 41.252 39.000 0.392 0.000 1.126 167 F HN 0.544 nan 8.300 nan 0.000 0.462 168 G N 2.766 111.882 108.800 0.526 0.000 2.176 168 G HA2 -0.278 3.689 3.960 0.012 0.000 0.253 168 G HA3 -0.278 3.689 3.960 0.012 0.000 0.253 168 G C -0.349 174.830 174.900 0.465 0.000 0.979 168 G CA 0.283 45.655 45.100 0.452 0.000 0.641 168 G HN 0.957 nan 8.290 nan 0.000 0.530 169 F N -1.328 118.731 119.950 0.183 0.000 2.713 169 F HA 0.798 5.332 4.527 0.012 0.000 0.311 169 F C -1.006 174.886 175.800 0.154 0.000 1.141 169 F CA -2.796 55.293 58.000 0.147 0.000 0.939 169 F CB 0.785 39.864 39.000 0.132 0.000 1.325 169 F HN 0.042 nan 8.300 nan 0.000 0.453 170 I N 2.214 122.765 120.570 -0.032 0.000 2.336 170 I HA 0.255 4.432 4.170 0.012 0.000 0.292 170 I C -0.932 175.149 176.117 -0.060 0.000 0.991 170 I CA -0.499 60.770 61.300 -0.051 0.000 1.227 170 I CB 1.360 39.445 38.000 0.141 0.000 1.366 170 I HN 0.534 nan 8.210 nan 0.000 0.466 171 D N 4.455 124.754 120.400 -0.169 0.000 2.428 171 D HA 0.173 4.820 4.640 0.012 0.000 0.221 171 D C 0.647 176.784 176.300 -0.272 0.000 1.123 171 D CA -0.016 53.913 54.000 -0.118 0.000 0.869 171 D CB 1.278 41.996 40.800 -0.136 0.000 1.032 171 D HN 0.363 nan 8.370 nan 0.000 0.506 172 S N 1.288 116.850 115.700 -0.229 0.000 2.515 172 S HA -0.114 4.363 4.470 0.012 0.000 0.231 172 S C 1.828 175.967 174.600 -0.769 0.000 0.987 172 S CA 0.692 58.541 58.200 -0.585 0.000 0.936 172 S CB 0.032 63.043 63.200 -0.315 0.000 0.766 172 S HN 0.625 nan 8.310 nan 0.000 0.528 173 S N 0.900 116.337 115.700 -0.438 0.000 2.561 173 S HA 0.146 4.623 4.470 0.012 0.000 0.225 173 S C 1.321 175.694 174.600 -0.378 0.000 0.977 173 S CA 0.224 58.213 58.200 -0.351 0.000 0.926 173 S CB -0.075 63.014 63.200 -0.186 0.000 0.769 173 S HN 0.183 nan 8.310 nan 0.000 0.533 174 K N 0.930 121.015 120.400 -0.525 0.000 2.444 174 K HA 0.204 4.531 4.320 0.012 0.000 0.193 174 K C -0.393 176.027 176.600 -0.301 0.000 1.024 174 K CA 0.106 56.129 56.287 -0.440 0.000 1.077 174 K CB -0.118 31.980 32.500 -0.669 0.000 0.833 174 K HN 0.815 nan 8.250 nan 0.000 0.517 175 Y N -3.203 116.887 120.300 -0.350 0.000 2.597 175 Y HA 0.424 4.980 4.550 0.011 0.000 0.340 175 Y C -0.499 175.318 175.900 -0.138 0.000 1.097 175 Y CA -1.349 56.626 58.100 -0.210 0.000 1.037 175 Y CB 0.569 38.908 38.460 -0.202 0.000 1.305 175 Y HN -0.309 nan 8.280 nan 0.000 0.463 176 T N 2.571 117.170 114.554 0.074 0.000 2.845 176 T HA 0.564 4.922 4.350 0.012 0.000 0.288 176 T C 0.581 175.349 174.700 0.114 0.000 0.980 176 T CA 0.593 62.712 62.100 0.032 0.000 1.071 176 T CB 0.657 69.550 68.868 0.041 0.000 0.941 176 T HN 1.487 nan 8.240 nan 0.000 0.487 177 G N 3.256 112.088 108.800 0.054 0.000 2.598 177 G HA2 -0.185 3.783 3.960 0.012 0.000 0.244 177 G HA3 -0.185 3.783 3.960 0.012 0.000 0.244 177 G C -0.180 174.821 174.900 0.168 0.000 1.302 177 G CA -0.440 44.709 45.100 0.081 0.000 0.903 177 G HN 0.855 nan 8.290 nan 0.000 0.575 178 S N -0.461 115.307 115.700 0.114 0.000 2.608 178 S HA 0.665 5.142 4.470 0.012 0.000 0.291 178 S C 0.615 175.167 174.600 -0.080 0.000 1.146 178 S CA -0.620 57.645 58.200 0.108 0.000 1.043 178 S CB 1.412 64.644 63.200 0.053 0.000 1.037 178 S HN 0.657 nan 8.310 nan 0.000 0.520 179 L N 2.046 123.148 121.223 -0.202 0.000 2.456 179 L HA 0.241 4.588 4.340 0.012 0.000 0.272 179 L C 0.339 176.965 176.870 -0.406 0.000 1.189 179 L CA 0.154 54.685 54.840 -0.514 0.000 0.846 179 L CB 0.319 41.985 42.059 -0.655 0.000 1.111 179 L HN 0.552 nan 8.230 nan 0.000 0.475 180 T N 1.806 116.029 114.554 -0.550 0.000 2.786 180 T HA 0.454 4.811 4.350 0.012 0.000 0.283 180 T C -0.747 173.740 174.700 -0.354 0.000 0.992 180 T CA -0.388 61.516 62.100 -0.326 0.000 0.954 180 T CB 0.544 69.260 68.868 -0.254 0.000 0.934 180 T HN 0.134 nan 8.240 nan 0.000 0.440 181 Y N 1.240 121.492 120.300 -0.079 0.000 2.376 181 Y HA 0.633 5.190 4.550 0.013 0.000 0.325 181 Y C 0.992 176.895 175.900 0.006 0.000 1.199 181 Y CA -0.462 57.603 58.100 -0.059 0.000 1.206 181 Y CB 1.928 40.347 38.460 -0.068 0.000 1.229 181 Y HN 0.500 nan 8.280 nan 0.000 0.480 182 T N 0.915 115.584 114.554 0.191 0.000 2.916 182 T HA 0.576 4.933 4.350 0.012 0.000 0.305 182 T C -0.300 174.501 174.700 0.168 0.000 1.119 182 T CA -0.642 61.553 62.100 0.159 0.000 1.008 182 T CB 0.796 69.754 68.868 0.149 0.000 1.129 182 T HN 0.912 nan 8.240 nan 0.000 0.480 183 G N 1.799 110.687 108.800 0.146 0.000 2.483 183 G HA2 0.513 4.481 3.960 0.012 0.000 0.248 183 G HA3 0.513 4.481 3.960 0.012 0.000 0.248 183 G C -0.554 174.453 174.900 0.178 0.000 1.248 183 G CA -0.230 44.952 45.100 0.137 0.000 0.838 183 G HN 0.720 nan 8.290 nan 0.000 0.566 184 V N 2.240 122.259 119.914 0.175 0.000 2.483 184 V HA 0.233 4.360 4.120 0.012 0.000 0.295 184 V C -0.473 175.658 176.094 0.061 0.000 1.035 184 V CA -0.691 61.729 62.300 0.200 0.000 0.896 184 V CB 1.815 33.819 31.823 0.302 0.000 0.986 184 V HN 0.782 nan 8.190 nan 0.000 0.447 185 D N 3.694 124.121 120.400 0.046 0.000 2.396 185 D HA 0.166 4.813 4.640 0.012 0.000 0.225 185 D C 0.598 176.803 176.300 -0.159 0.000 1.121 185 D CA -0.440 53.528 54.000 -0.053 0.000 0.853 185 D CB 0.885 41.675 40.800 -0.017 0.000 1.043 185 D HN 0.617 nan 8.370 nan 0.000 0.500 186 N N 1.433 119.911 118.700 -0.369 0.000 2.276 186 N HA -0.090 4.657 4.740 0.012 0.000 0.212 186 N C 0.890 176.139 175.510 -0.435 0.000 1.127 186 N CA -0.097 52.540 53.050 -0.689 0.000 0.834 186 N CB -0.025 37.521 38.487 -1.568 0.000 1.014 186 N HN 0.177 nan 8.380 nan 0.000 0.491 187 S N -0.807 114.741 115.700 -0.253 0.000 2.481 187 S HA -0.036 4.441 4.470 0.012 0.000 0.231 187 S C 1.223 175.722 174.600 -0.168 0.000 0.996 187 S CA 0.516 58.605 58.200 -0.184 0.000 0.942 187 S CB -0.112 63.016 63.200 -0.120 0.000 0.768 187 S HN 0.196 nan 8.310 nan 0.000 0.520 188 Q N 0.193 119.883 119.800 -0.182 0.000 2.172 188 Q HA 0.320 4.667 4.340 0.012 0.000 0.217 188 Q C 1.165 176.878 176.000 -0.478 0.000 0.832 188 Q CA 0.475 56.137 55.803 -0.234 0.000 1.010 188 Q CB 0.597 29.269 28.738 -0.109 0.000 1.133 188 Q HN 0.728 nan 8.270 nan 0.000 0.489 189 G N 0.729 109.314 108.800 -0.358 0.000 2.179 189 G HA2 -0.279 3.688 3.960 0.012 0.000 0.260 189 G HA3 -0.279 3.688 3.960 0.012 0.000 0.260 189 G C -0.059 174.786 174.900 -0.092 0.000 0.977 189 G CA 0.104 45.046 45.100 -0.264 0.000 0.641 189 G HN 0.262 nan 8.290 nan 0.000 0.533 190 F N -1.086 118.955 119.950 0.152 0.000 2.408 190 F HA 0.691 5.226 4.527 0.012 0.000 0.325 190 F C 0.546 176.537 175.800 0.319 0.000 1.082 190 F CA -1.756 56.416 58.000 0.287 0.000 1.032 190 F CB 0.520 39.671 39.000 0.251 0.000 1.259 190 F HN 0.018 nan 8.300 nan 0.000 0.503 191 W N 1.556 123.299 121.300 0.737 0.000 1.606 191 W HA 0.348 5.015 4.660 0.013 0.000 0.455 191 W C 0.389 177.214 176.519 0.510 0.000 0.711 191 W CA -0.106 57.611 57.345 0.619 0.000 1.876 191 W CB 0.099 29.914 29.460 0.593 0.000 1.776 191 W HN 0.212 nan 8.180 nan 0.000 0.229 192 S N 2.970 118.984 115.700 0.523 0.000 2.525 192 S HA 0.682 5.159 4.470 0.012 0.000 0.278 192 S C -0.523 174.299 174.600 0.370 0.000 1.234 192 S CA -0.629 57.780 58.200 0.348 0.000 1.058 192 S CB 0.182 63.480 63.200 0.163 0.000 0.983 192 S HN 0.252 nan 8.310 nan 0.000 0.495 193 F N 2.058 122.094 119.950 0.144 0.000 2.650 193 F HA 0.647 5.181 4.527 0.011 0.000 0.320 193 F C -0.691 175.123 175.800 0.024 0.000 1.091 193 F CA -1.414 56.633 58.000 0.078 0.000 0.962 193 F CB 0.771 39.818 39.000 0.078 0.000 1.363 193 F HN 0.456 nan 8.300 nan 0.000 0.482 194 N N 0.307 119.061 118.700 0.090 0.000 2.405 194 N HA 0.626 5.373 4.740 0.012 0.000 0.299 194 N C -1.406 174.071 175.510 -0.055 0.000 1.075 194 N CA -1.080 51.939 53.050 -0.052 0.000 0.884 194 N CB 2.531 41.019 38.487 0.001 0.000 1.194 194 N HN 0.687 nan 8.380 nan 0.000 0.491 195 V N -0.777 118.984 119.914 -0.256 0.000 2.581 195 V HA 0.421 4.549 4.120 0.012 0.000 0.303 195 V C -0.065 175.893 176.094 -0.227 0.000 1.041 195 V CA -0.553 61.581 62.300 -0.278 0.000 0.907 195 V CB 2.005 33.554 31.823 -0.457 0.000 0.994 195 V HN 0.608 nan 8.190 nan 0.000 0.442 196 D N 2.289 122.609 120.400 -0.134 0.000 2.305 196 D HA 0.155 4.802 4.640 0.012 0.000 0.206 196 D C 0.835 177.095 176.300 -0.066 0.000 0.974 196 D CA 1.576 55.530 54.000 -0.077 0.000 0.871 196 D CB 0.793 41.562 40.800 -0.051 0.000 0.947 196 D HN 0.983 nan 8.370 nan 0.000 0.516 197 S N -0.962 114.688 115.700 -0.083 0.000 2.627 197 S HA 0.461 4.938 4.470 0.012 0.000 0.268 197 S C -1.406 173.189 174.600 -0.008 0.000 1.130 197 S CA -1.137 57.035 58.200 -0.047 0.000 0.819 197 S CB 1.118 64.259 63.200 -0.099 0.000 1.100 197 S HN 0.139 nan 8.310 nan 0.000 0.465 198 Y N -1.185 119.090 120.300 -0.042 0.000 2.581 198 Y HA 0.887 5.444 4.550 0.011 0.000 0.345 198 Y C -0.905 174.900 175.900 -0.158 0.000 1.036 198 Y CA -0.937 57.092 58.100 -0.120 0.000 1.042 198 Y CB 1.627 40.137 38.460 0.082 0.000 1.289 198 Y HN 0.681 nan 8.280 nan 0.000 0.471 199 T N 2.613 117.028 114.554 -0.233 0.000 2.847 199 T HA 0.701 5.058 4.350 0.012 0.000 0.291 199 T C -0.855 173.796 174.700 -0.081 0.000 0.998 199 T CA -0.482 61.505 62.100 -0.189 0.000 0.967 199 T CB 0.852 69.616 68.868 -0.174 0.000 0.954 199 T HN 0.920 nan 8.240 nan 0.000 0.441 200 A N 3.042 125.985 122.820 0.206 0.000 2.540 200 A HA 0.741 5.068 4.320 0.012 0.000 0.340 200 A C 1.264 178.983 177.584 0.225 0.000 1.424 200 A CA 0.131 52.431 52.037 0.437 0.000 0.940 200 A CB -0.665 18.714 19.000 0.633 0.000 1.149 200 A HN 1.278 nan 8.150 nan 0.000 0.505 201 G N 2.080 110.976 108.800 0.161 0.000 2.646 201 G HA2 -0.350 3.617 3.960 0.012 0.000 0.324 201 G HA3 -0.350 3.617 3.960 0.012 0.000 0.324 201 G C 1.259 176.155 174.900 -0.006 0.000 1.195 201 G CA 0.905 46.025 45.100 0.034 0.000 0.976 201 G HN 1.233 nan 8.290 nan 0.000 0.546 202 S N 1.667 117.349 115.700 -0.030 0.000 2.605 202 S HA 0.313 4.790 4.470 0.012 0.000 0.217 202 S C 0.554 175.134 174.600 -0.032 0.000 0.958 202 S CA 0.632 58.810 58.200 -0.036 0.000 0.919 202 S CB 0.304 63.478 63.200 -0.044 0.000 0.780 202 S HN 0.538 nan 8.310 nan 0.000 0.507 203 Q N 0.759 120.549 119.800 -0.016 0.000 2.394 203 Q HA 0.613 4.960 4.340 0.012 0.000 0.273 203 Q C -0.962 174.998 176.000 -0.068 0.000 1.089 203 Q CA -0.232 55.559 55.803 -0.020 0.000 0.812 203 Q CB 2.360 31.115 28.738 0.027 0.000 1.353 203 Q HN 0.104 nan 8.270 nan 0.000 0.438 204 S N -0.540 115.057 115.700 -0.171 0.000 2.632 204 S HA 0.963 5.440 4.470 0.012 0.000 0.289 204 S C -0.492 173.769 174.600 -0.564 0.000 1.115 204 S CA -0.604 57.346 58.200 -0.416 0.000 0.889 204 S CB 2.175 65.190 63.200 -0.309 0.000 1.116 204 S HN 0.780 nan 8.310 nan 0.000 0.486 205 G N 0.130 108.277 108.800 -1.087 0.000 2.721 205 G HA2 0.566 4.534 3.960 0.012 0.000 0.296 205 G HA3 0.566 4.534 3.960 0.012 0.000 0.296 205 G C -1.974 172.742 174.900 -0.306 0.000 1.383 205 G CA -0.684 44.043 45.100 -0.621 0.000 0.788 205 G HN 0.529 nan 8.290 nan 0.000 0.500 206 D N -0.347 120.106 120.400 0.087 0.000 2.358 206 D HA 0.461 5.108 4.640 0.012 0.000 0.244 206 D C 1.072 177.577 176.300 0.342 0.000 1.163 206 D CA 0.406 54.497 54.000 0.152 0.000 0.945 206 D CB 1.170 42.053 40.800 0.138 0.000 1.152 206 D HN 0.521 nan 8.370 nan 0.000 0.451 207 G N -0.882 108.033 108.800 0.192 0.000 2.611 207 G HA2 0.509 4.476 3.960 0.012 0.000 0.273 207 G HA3 0.509 4.476 3.960 0.012 0.000 0.273 207 G C -0.611 174.451 174.900 0.270 0.000 1.305 207 G CA -0.213 44.951 45.100 0.106 0.000 1.010 207 G HN 0.492 nan 8.290 nan 0.000 0.509 208 F N -2.757 117.249 119.950 0.092 0.000 2.978 208 F HA 0.652 5.186 4.527 0.011 0.000 0.324 208 F C -0.346 175.472 175.800 0.031 0.000 1.157 208 F CA -1.006 57.033 58.000 0.066 0.000 0.879 208 F CB 0.842 39.880 39.000 0.063 0.000 1.364 208 F HN 0.753 nan 8.300 nan 0.000 0.465 209 S N -0.100 115.764 115.700 0.273 0.000 2.621 209 S HA 1.016 5.493 4.470 0.012 0.000 0.302 209 S C -0.541 174.197 174.600 0.230 0.000 1.093 209 S CA -0.166 58.082 58.200 0.080 0.000 1.017 209 S CB 1.548 64.773 63.200 0.042 0.000 1.077 209 S HN 1.850 nan 8.310 nan 0.000 0.517 210 G N 0.003 108.777 108.800 -0.043 0.000 2.608 210 G HA2 0.604 4.571 3.960 0.012 0.000 0.291 210 G HA3 0.604 4.571 3.960 0.012 0.000 0.291 210 G C -1.327 173.598 174.900 0.041 0.000 1.425 210 G CA -0.788 44.432 45.100 0.200 0.000 0.787 210 G HN 1.344 nan 8.290 nan 0.000 0.484 211 I N -1.971 118.812 120.570 0.355 0.000 2.530 211 I HA 0.835 5.012 4.170 0.012 0.000 0.297 211 I C 0.248 176.737 176.117 0.620 0.000 1.011 211 I CA -1.297 60.262 61.300 0.432 0.000 1.107 211 I CB 2.361 40.513 38.000 0.254 0.000 1.285 211 I HN 0.667 nan 8.210 nan 0.000 0.436 212 A N 3.725 126.982 122.820 0.728 0.000 2.350 212 A HA 0.368 4.695 4.320 0.012 0.000 0.293 212 A C -0.571 177.383 177.584 0.618 0.000 1.231 212 A CA 0.011 52.442 52.037 0.656 0.000 0.883 212 A CB -0.176 19.070 19.000 0.410 0.000 1.133 212 A HN 0.751 nan 8.150 nan 0.000 0.533 213 D N 2.649 123.351 120.400 0.504 0.000 2.375 213 D HA 0.198 4.845 4.640 0.012 0.000 0.259 213 D C 1.308 177.805 176.300 0.330 0.000 1.235 213 D CA 0.277 54.515 54.000 0.398 0.000 0.924 213 D CB 0.711 41.697 40.800 0.311 0.000 1.143 213 D HN 0.441 nan 8.370 nan 0.000 0.529 214 T N -0.545 114.193 114.554 0.308 0.000 3.007 214 T HA -0.005 4.352 4.350 0.012 0.000 0.270 214 T C 1.763 176.610 174.700 0.245 0.000 1.107 214 T CA 0.807 63.055 62.100 0.247 0.000 1.118 214 T CB -0.017 68.996 68.868 0.242 0.000 0.889 214 T HN 0.295 nan 8.240 nan 0.000 0.506 215 G N 0.442 109.385 108.800 0.238 0.000 2.920 215 G HA2 0.251 4.218 3.960 0.012 0.000 0.208 215 G HA3 0.251 4.218 3.960 0.012 0.000 0.208 215 G C 0.246 175.252 174.900 0.176 0.000 1.159 215 G CA -0.075 45.146 45.100 0.203 0.000 0.784 215 G HN 0.505 nan 8.290 nan 0.000 0.535 216 T N -0.029 114.635 114.554 0.183 0.000 2.807 216 T HA 0.356 4.713 4.350 0.012 0.000 0.279 216 T C 1.313 176.103 174.700 0.149 0.000 0.993 216 T CA -0.389 61.792 62.100 0.136 0.000 0.970 216 T CB 1.926 70.859 68.868 0.109 0.000 0.950 216 T HN -0.035 nan 8.240 nan 0.000 0.441 217 T N 3.213 117.833 114.554 0.109 0.000 2.708 217 T HA 0.079 4.436 4.350 0.012 0.000 0.266 217 T C 0.911 175.668 174.700 0.096 0.000 1.037 217 T CA 1.122 63.297 62.100 0.124 0.000 1.146 217 T CB -0.101 68.782 68.868 0.025 0.000 0.865 217 T HN 0.334 nan 8.240 nan 0.000 0.435 218 L N 0.238 121.465 121.223 0.007 0.000 2.335 218 L HA 0.578 4.925 4.340 0.012 0.000 0.268 218 L C -0.549 176.309 176.870 -0.020 0.000 1.016 218 L CA -1.303 53.521 54.840 -0.028 0.000 0.805 218 L CB 0.802 42.789 42.059 -0.119 0.000 1.311 218 L HN 0.050 nan 8.230 nan 0.000 0.456 219 L N 2.153 123.332 121.223 -0.074 0.000 2.268 219 L HA 0.387 4.734 4.340 0.012 0.000 0.289 219 L C -0.784 175.909 176.870 -0.295 0.000 1.064 219 L CA 0.225 54.951 54.840 -0.189 0.000 0.824 219 L CB 0.046 41.975 42.059 -0.217 0.000 1.202 219 L HN 0.291 nan 8.230 nan 0.000 0.433 220 L N 6.704 127.739 121.223 -0.314 0.000 2.272 220 L HA 0.529 4.877 4.340 0.012 0.000 0.289 220 L C -0.453 176.163 176.870 -0.422 0.000 1.032 220 L CA -0.348 54.307 54.840 -0.309 0.000 0.810 220 L CB 1.111 43.028 42.059 -0.237 0.000 1.205 220 L HN 0.547 nan 8.230 nan 0.000 0.422 221 L N 1.180 122.147 121.223 -0.427 0.000 2.283 221 L HA 0.525 4.872 4.340 0.012 0.000 0.259 221 L C -0.500 176.120 176.870 -0.417 0.000 1.027 221 L CA -1.193 53.330 54.840 -0.529 0.000 0.828 221 L CB 1.845 43.531 42.059 -0.621 0.000 1.380 221 L HN 0.409 nan 8.230 nan 0.000 0.425 222 D N 0.638 120.757 120.400 -0.468 0.000 2.472 222 D HA -0.035 4.612 4.640 0.012 0.000 0.237 222 D C 0.506 176.671 176.300 -0.224 0.000 1.141 222 D CA 0.153 53.963 54.000 -0.317 0.000 0.875 222 D CB 0.864 41.473 40.800 -0.318 0.000 1.192 222 D HN 0.426 nan 8.370 nan 0.000 0.450 223 D N 0.385 120.704 120.400 -0.134 0.000 2.158 223 D HA -0.181 4.466 4.640 0.012 0.000 0.197 223 D C 1.958 178.230 176.300 -0.047 0.000 0.995 223 D CA 1.527 55.492 54.000 -0.058 0.000 0.846 223 D CB -0.227 40.559 40.800 -0.024 0.000 0.941 223 D HN 0.426 nan 8.370 nan 0.000 0.456 224 S N -0.007 115.656 115.700 -0.062 0.000 2.368 224 S HA -0.137 4.341 4.470 0.012 0.000 0.225 224 S C 2.235 176.816 174.600 -0.033 0.000 1.030 224 S CA 1.151 59.336 58.200 -0.025 0.000 0.999 224 S CB -0.709 62.487 63.200 -0.007 0.000 0.844 224 S HN 0.145 nan 8.310 nan 0.000 0.459 225 V N 1.707 121.542 119.914 -0.131 0.000 2.379 225 V HA -0.080 4.047 4.120 0.012 0.000 0.245 225 V C 2.677 178.698 176.094 -0.122 0.000 1.044 225 V CA 1.346 63.536 62.300 -0.183 0.000 1.036 225 V CB -0.857 30.669 31.823 -0.495 0.000 0.664 225 V HN 0.435 nan 8.190 nan 0.000 0.453 226 V N 0.063 119.894 119.914 -0.138 0.000 2.287 226 V HA -0.279 3.848 4.120 0.012 0.000 0.248 226 V C 2.604 178.685 176.094 -0.022 0.000 1.053 226 V CA 2.519 64.780 62.300 -0.065 0.000 1.027 226 V CB -0.821 31.013 31.823 0.019 0.000 0.646 226 V HN 0.543 nan 8.190 nan 0.000 0.447 227 S N -1.067 114.626 115.700 -0.012 0.000 2.368 227 S HA -0.239 4.238 4.470 0.012 0.000 0.225 227 S C 2.009 176.607 174.600 -0.004 0.000 1.030 227 S CA 1.457 59.652 58.200 -0.008 0.000 0.999 227 S CB -0.302 62.922 63.200 0.039 0.000 0.844 227 S HN 0.634 nan 8.310 nan 0.000 0.459 228 Q N -0.576 119.238 119.800 0.024 0.000 2.061 228 Q HA -0.184 4.163 4.340 0.012 0.000 0.204 228 Q C 1.961 177.967 176.000 0.011 0.000 0.984 228 Q CA 1.738 57.569 55.803 0.047 0.000 0.846 228 Q CB -0.333 28.484 28.738 0.131 0.000 0.902 228 Q HN 0.659 nan 8.270 nan 0.000 0.421 229 Y N -0.003 120.213 120.300 -0.140 0.000 2.070 229 Y HA -0.304 4.251 4.550 0.009 0.000 0.280 229 Y C 1.725 177.400 175.900 -0.375 0.000 1.148 229 Y CA 1.799 59.727 58.100 -0.286 0.000 1.125 229 Y CB -0.344 37.824 38.460 -0.487 0.000 0.975 229 Y HN 0.096 nan 8.280 nan 0.000 0.492 230 Y N -0.047 120.167 120.300 -0.142 0.000 2.516 230 Y HA -0.091 4.465 4.550 0.010 0.000 0.291 230 Y C 2.811 178.592 175.900 -0.197 0.000 1.131 230 Y CA 0.945 58.896 58.100 -0.248 0.000 1.281 230 Y CB -0.832 37.347 38.460 -0.469 0.000 1.013 230 Y HN 0.286 nan 8.280 nan 0.000 0.554 231 S N -0.310 115.361 115.700 -0.047 0.000 2.469 231 S HA -0.226 4.251 4.470 0.012 0.000 0.238 231 S C 1.405 175.963 174.600 -0.070 0.000 0.998 231 S CA 1.238 59.420 58.200 -0.029 0.000 0.957 231 S CB -0.332 62.858 63.200 -0.018 0.000 0.764 231 S HN 0.607 nan 8.310 nan 0.000 0.514 232 Q N 0.212 119.917 119.800 -0.157 0.000 2.319 232 Q HA 0.324 4.671 4.340 0.012 0.000 0.202 232 Q C -0.733 175.145 176.000 -0.203 0.000 0.896 232 Q CA -0.067 55.624 55.803 -0.187 0.000 0.942 232 Q CB 0.882 29.462 28.738 -0.263 0.000 1.083 232 Q HN 0.384 nan 8.270 nan 0.000 0.510 233 V N 1.367 121.182 119.914 -0.166 0.000 2.311 233 V HA 0.147 4.274 4.120 0.012 0.000 0.275 233 V C 0.014 176.104 176.094 -0.007 0.000 1.022 233 V CA -0.584 61.642 62.300 -0.123 0.000 0.830 233 V CB 1.436 33.196 31.823 -0.105 0.000 1.012 233 V HN 0.083 nan 8.190 nan 0.000 0.452 234 S N 4.261 119.955 115.700 -0.010 0.000 2.546 234 S HA 0.377 4.854 4.470 0.012 0.000 0.290 234 S C 1.425 176.071 174.600 0.077 0.000 1.290 234 S CA 0.906 59.123 58.200 0.028 0.000 1.069 234 S CB 0.140 63.351 63.200 0.018 0.000 0.846 234 S HN 1.824 nan 8.310 nan 0.000 0.495 235 G N 2.969 111.819 108.800 0.083 0.000 2.184 235 G HA2 -0.196 3.771 3.960 0.012 0.000 0.264 235 G HA3 -0.196 3.771 3.960 0.012 0.000 0.264 235 G C 0.333 175.319 174.900 0.144 0.000 0.975 235 G CA 0.199 45.359 45.100 0.100 0.000 0.642 235 G HN 1.513 nan 8.290 nan 0.000 0.536 236 A N -0.393 122.542 122.820 0.191 0.000 2.540 236 A HA 0.548 4.875 4.320 0.012 0.000 0.239 236 A C 0.523 178.245 177.584 0.229 0.000 1.061 236 A CA 0.898 53.093 52.037 0.263 0.000 0.758 236 A CB 0.304 19.492 19.000 0.315 0.000 0.991 236 A HN 0.533 nan 8.150 nan 0.000 0.502 237 Q N 0.781 120.689 119.800 0.180 0.000 2.482 237 Q HA 0.253 4.600 4.340 0.012 0.000 0.286 237 Q C -1.076 174.822 176.000 -0.170 0.000 1.007 237 Q CA -0.696 55.141 55.803 0.057 0.000 0.801 237 Q CB 1.408 30.151 28.738 0.008 0.000 1.455 237 Q HN 0.852 nan 8.270 nan 0.000 0.398 238 Q N 1.264 120.811 119.800 -0.421 0.000 2.332 238 Q HA 0.172 4.520 4.340 0.012 0.000 0.263 238 Q C -0.720 175.113 176.000 -0.278 0.000 0.979 238 Q CA 0.512 55.983 55.803 -0.553 0.000 0.885 238 Q CB 0.664 29.045 28.738 -0.595 0.000 1.218 238 Q HN 0.379 nan 8.270 nan 0.000 0.405 239 D N 0.758 121.013 120.400 -0.240 0.000 2.476 239 D HA 0.083 4.731 4.640 0.012 0.000 0.251 239 D C 0.510 176.724 176.300 -0.143 0.000 1.291 239 D CA -0.352 53.554 54.000 -0.156 0.000 0.939 239 D CB 1.011 41.734 40.800 -0.128 0.000 1.221 239 D HN 0.435 nan 8.370 nan 0.000 0.567 240 S N 3.049 118.676 115.700 -0.122 0.000 2.481 240 S HA -0.096 4.381 4.470 0.012 0.000 0.231 240 S C 1.309 175.861 174.600 -0.080 0.000 0.996 240 S CA 0.298 58.436 58.200 -0.103 0.000 0.942 240 S CB -0.040 63.106 63.200 -0.090 0.000 0.768 240 S HN 0.416 nan 8.310 nan 0.000 0.520 241 N N 2.487 121.144 118.700 -0.072 0.000 2.244 241 N HA 0.078 4.825 4.740 0.012 0.000 0.183 241 N C 1.669 177.145 175.510 -0.056 0.000 1.016 241 N CA 1.406 54.423 53.050 -0.055 0.000 0.866 241 N CB -0.459 37.999 38.487 -0.048 0.000 0.980 241 N HN 0.663 nan 8.380 nan 0.000 0.430 242 A N -0.621 122.155 122.820 -0.072 0.000 2.063 242 A HA 0.478 4.805 4.320 0.012 0.000 0.211 242 A C 1.502 179.038 177.584 -0.080 0.000 1.177 242 A CA 1.053 53.048 52.037 -0.069 0.000 0.759 242 A CB 0.243 19.192 19.000 -0.086 0.000 0.857 242 A HN 0.308 nan 8.150 nan 0.000 0.468 243 G N -3.151 105.590 108.800 -0.098 0.000 2.227 243 G HA2 0.423 4.390 3.960 0.012 0.000 0.168 243 G HA3 0.423 4.390 3.960 0.012 0.000 0.168 243 G C 0.926 175.753 174.900 -0.121 0.000 1.006 243 G CA 0.406 45.443 45.100 -0.105 0.000 0.684 243 G HN 2.108 nan 8.290 nan 0.000 0.489 244 G N -1.253 107.454 108.800 -0.154 0.000 2.334 244 G HA2 0.414 4.381 3.960 0.012 0.000 0.249 244 G HA3 0.414 4.381 3.960 0.012 0.000 0.249 244 G C -0.713 174.022 174.900 -0.275 0.000 1.327 244 G CA -0.218 44.765 45.100 -0.195 0.000 0.979 244 G HN 0.835 nan 8.290 nan 0.000 0.471 245 Y N 0.762 120.902 120.300 -0.266 0.000 2.620 245 Y HA 0.382 4.938 4.550 0.010 0.000 0.330 245 Y C 1.323 177.024 175.900 -0.330 0.000 1.186 245 Y CA 0.863 58.718 58.100 -0.407 0.000 1.467 245 Y CB 0.901 38.752 38.460 -1.016 0.000 1.262 245 Y HN 0.704 nan 8.280 nan 0.000 0.550 246 V N 2.179 122.010 119.914 -0.138 0.000 3.074 246 V HA 0.912 5.040 4.120 0.012 0.000 0.314 246 V C -0.955 175.055 176.094 -0.140 0.000 1.117 246 V CA -1.317 60.797 62.300 -0.309 0.000 1.014 246 V CB 2.235 33.909 31.823 -0.248 0.000 1.057 246 V HN 0.613 nan 8.190 nan 0.000 0.438 247 F N -1.377 118.608 119.950 0.058 0.000 2.741 247 F HA 0.580 5.111 4.527 0.006 0.000 0.311 247 F C -0.661 175.177 175.800 0.063 0.000 1.149 247 F CA -1.049 56.995 58.000 0.072 0.000 0.930 247 F CB 0.702 39.771 39.000 0.115 0.000 1.312 247 F HN 0.696 nan 8.300 nan 0.000 0.450 248 D N 0.755 121.329 120.400 0.290 0.000 2.493 248 D HA -0.000 4.647 4.640 0.012 0.000 0.240 248 D C 0.902 177.371 176.300 0.281 0.000 1.142 248 D CA 0.298 54.417 54.000 0.198 0.000 0.872 248 D CB 1.469 42.363 40.800 0.157 0.000 1.173 248 D HN 0.738 nan 8.370 nan 0.000 0.467 249 c N 2.253 120.951 118.600 0.163 0.000 2.419 249 c HA -0.115 4.462 4.570 0.012 0.000 0.283 249 c C 2.493 176.691 174.090 0.181 0.000 1.373 249 c CA 1.096 57.531 56.329 0.178 0.000 1.781 249 c CB -1.294 41.269 42.510 0.088 0.000 1.886 249 c HN 0.695 nan 8.230 nan 0.000 0.520 250 S N -0.845 114.939 115.700 0.141 0.000 2.593 250 S HA -0.011 4.466 4.470 0.012 0.000 0.217 250 S C 0.543 175.199 174.600 0.095 0.000 0.966 250 S CA 0.206 58.467 58.200 0.101 0.000 0.914 250 S CB -0.713 62.530 63.200 0.071 0.000 0.776 250 S HN 0.539 nan 8.310 nan 0.000 0.523 251 T N 4.081 118.711 114.554 0.127 0.000 2.905 251 T HA 0.052 4.409 4.350 0.012 0.000 0.299 251 T C -0.079 174.620 174.700 -0.001 0.000 1.024 251 T CA 0.339 62.472 62.100 0.054 0.000 1.151 251 T CB -0.182 68.701 68.868 0.026 0.000 0.987 251 T HN 0.495 nan 8.240 nan 0.000 0.535 252 N N 3.222 121.905 118.700 -0.028 0.000 2.437 252 N HA 0.305 5.052 4.740 0.012 0.000 0.243 252 N C -0.478 174.982 175.510 -0.084 0.000 1.041 252 N CA -0.413 52.617 53.050 -0.034 0.000 0.940 252 N CB 0.501 38.975 38.487 -0.020 0.000 1.133 252 N HN 0.456 nan 8.380 nan 0.000 0.506 253 L N 3.466 124.635 121.223 -0.091 0.000 2.371 253 L HA 0.422 4.769 4.340 0.012 0.000 0.272 253 L C -1.810 175.030 176.870 -0.050 0.000 1.124 253 L CA -1.886 52.879 54.840 -0.125 0.000 0.816 253 L CB 0.315 42.328 42.059 -0.078 0.000 1.129 253 L HN 0.269 nan 8.230 nan 0.000 0.448 254 P HA 0.110 nan 4.420 nan 0.000 0.272 254 P C -1.096 176.308 177.300 0.174 0.000 1.240 254 P CA -0.485 62.601 63.100 -0.024 0.000 0.791 254 P CB 0.476 32.084 31.700 -0.153 0.000 0.978 255 D N 0.102 120.589 120.400 0.145 0.000 2.358 255 D HA 0.264 4.911 4.640 0.012 0.000 0.244 255 D C -0.644 175.837 176.300 0.301 0.000 1.163 255 D CA 0.440 54.551 54.000 0.185 0.000 0.945 255 D CB 0.280 41.135 40.800 0.091 0.000 1.152 255 D HN 0.238 nan 8.370 nan 0.000 0.451 256 F N 0.123 120.147 119.950 0.123 0.000 2.547 256 F HA 0.376 4.909 4.527 0.011 0.000 0.316 256 F C -0.941 174.939 175.800 0.133 0.000 1.121 256 F CA -0.305 57.769 58.000 0.123 0.000 0.911 256 F CB 1.417 40.423 39.000 0.010 0.000 1.179 256 F HN 0.079 nan 8.300 nan 0.000 0.443 257 S N 4.091 119.467 115.700 -0.541 0.000 2.570 257 S HA 0.833 5.311 4.470 0.012 0.000 0.286 257 S C -1.090 173.259 174.600 -0.418 0.000 1.099 257 S CA -0.744 57.269 58.200 -0.312 0.000 0.913 257 S CB 1.991 65.071 63.200 -0.199 0.000 1.085 257 S HN 0.740 nan 8.310 nan 0.000 0.480 258 V N -0.837 118.992 119.914 -0.142 0.000 2.962 258 V HA 0.852 4.979 4.120 0.012 0.000 0.313 258 V C -0.197 175.802 176.094 -0.158 0.000 1.099 258 V CA -0.819 61.423 62.300 -0.096 0.000 0.971 258 V CB 1.810 33.661 31.823 0.048 0.000 1.028 258 V HN 0.760 nan 8.190 nan 0.000 0.430 259 S N 2.917 118.528 115.700 -0.148 0.000 2.410 259 S HA 0.695 5.172 4.470 0.012 0.000 0.304 259 S C -0.535 173.993 174.600 -0.120 0.000 1.095 259 S CA -0.502 57.611 58.200 -0.144 0.000 1.089 259 S CB -0.540 62.592 63.200 -0.113 0.000 0.968 259 S HN 0.615 nan 8.310 nan 0.000 0.480 260 I N 4.263 124.768 120.570 -0.108 0.000 2.420 260 I HA 0.260 4.437 4.170 0.012 0.000 0.282 260 I C 0.499 176.625 176.117 0.015 0.000 1.019 260 I CA -0.573 60.685 61.300 -0.070 0.000 1.130 260 I CB 1.484 39.349 38.000 -0.225 0.000 1.262 260 I HN 0.630 nan 8.210 nan 0.000 0.454 261 S N 4.637 120.351 115.700 0.023 0.000 3.491 261 S HA -0.230 4.247 4.470 0.012 0.000 0.371 261 S C 1.310 175.942 174.600 0.053 0.000 0.980 261 S CA 0.961 59.188 58.200 0.044 0.000 1.204 261 S CB -1.066 62.174 63.200 0.066 0.000 0.915 261 S HN 1.326 nan 8.310 nan 0.000 0.482 262 G N -0.624 108.196 108.800 0.032 0.000 2.179 262 G HA2 -0.350 3.617 3.960 0.012 0.000 0.260 262 G HA3 -0.350 3.617 3.960 0.012 0.000 0.260 262 G C -0.211 174.727 174.900 0.063 0.000 0.977 262 G CA 0.425 45.544 45.100 0.032 0.000 0.641 262 G HN 1.150 nan 8.290 nan 0.000 0.533 263 Y N 2.046 122.309 120.300 -0.062 0.000 2.330 263 Y HA 0.648 5.205 4.550 0.011 0.000 0.336 263 Y C 0.212 176.058 175.900 -0.090 0.000 1.036 263 Y CA -0.380 57.677 58.100 -0.073 0.000 1.125 263 Y CB 1.582 39.990 38.460 -0.086 0.000 1.194 263 Y HN 0.050 nan 8.280 nan 0.000 0.469 264 T N 6.691 120.805 114.554 -0.734 0.000 2.727 264 T HA 0.575 4.932 4.350 0.012 0.000 0.298 264 T C -0.312 173.729 174.700 -1.098 0.000 0.942 264 T CA -0.324 61.364 62.100 -0.687 0.000 0.997 264 T CB 0.021 68.672 68.868 -0.363 0.000 0.917 264 T HN 0.784 nan 8.240 nan 0.000 0.487 265 A N 3.965 126.325 122.820 -0.766 0.000 2.279 265 A HA 0.567 4.894 4.320 0.012 0.000 0.306 265 A C 0.534 178.052 177.584 -0.110 0.000 1.300 265 A CA -0.537 51.263 52.037 -0.395 0.000 0.925 265 A CB 0.094 19.080 19.000 -0.022 0.000 1.152 265 A HN 0.672 nan 8.150 nan 0.000 0.544 266 T N 2.431 116.926 114.554 -0.098 0.000 2.779 266 T HA 0.445 4.802 4.350 0.012 0.000 0.280 266 T C -0.189 174.539 174.700 0.047 0.000 0.987 266 T CA -0.285 61.809 62.100 -0.011 0.000 0.966 266 T CB 1.238 70.080 68.868 -0.043 0.000 0.933 266 T HN 0.357 nan 8.240 nan 0.000 0.442 267 V N 7.183 127.187 119.914 0.150 0.000 2.348 267 V HA 0.300 4.427 4.120 0.012 0.000 0.270 267 V C -1.901 174.269 176.094 0.126 0.000 1.037 267 V CA -2.069 60.323 62.300 0.153 0.000 0.872 267 V CB 0.520 32.503 31.823 0.267 0.000 1.002 267 V HN 0.701 nan 8.190 nan 0.000 0.464 268 P HA 0.087 nan 4.420 nan 0.000 0.269 268 P C 1.164 178.514 177.300 0.084 0.000 1.209 268 P CA 0.161 63.303 63.100 0.069 0.000 0.776 268 P CB 1.163 32.889 31.700 0.043 0.000 0.876 269 G N 2.367 111.220 108.800 0.089 0.000 2.475 269 G HA2 -0.312 3.655 3.960 0.012 0.000 0.220 269 G HA3 -0.312 3.655 3.960 0.012 0.000 0.220 269 G C 1.631 176.573 174.900 0.071 0.000 1.125 269 G CA 1.187 46.346 45.100 0.097 0.000 0.755 269 G HN 0.619 nan 8.290 nan 0.000 0.565 270 S N 0.511 116.239 115.700 0.047 0.000 2.400 270 S HA -0.022 4.455 4.470 0.012 0.000 0.232 270 S C 2.196 176.797 174.600 0.003 0.000 1.025 270 S CA 1.149 59.366 58.200 0.028 0.000 0.993 270 S CB -0.340 62.871 63.200 0.018 0.000 0.808 270 S HN 0.311 nan 8.310 nan 0.000 0.478 271 L N 0.318 121.549 121.223 0.012 0.000 2.492 271 L HA 0.284 4.631 4.340 0.012 0.000 0.223 271 L C 1.825 178.732 176.870 0.061 0.000 1.132 271 L CA 0.500 55.337 54.840 -0.004 0.000 0.850 271 L CB -0.341 41.734 42.059 0.027 0.000 0.966 271 L HN 0.330 nan 8.230 nan 0.000 0.454 272 I N -0.701 119.927 120.570 0.097 0.000 3.578 272 I HA -0.059 4.118 4.170 0.012 0.000 0.295 272 I C 0.851 177.135 176.117 0.278 0.000 1.280 272 I CA 0.108 61.494 61.300 0.143 0.000 1.347 272 I CB -0.180 37.868 38.000 0.079 0.000 1.051 272 I HN 0.176 nan 8.210 nan 0.000 0.460 273 N N 0.922 119.772 118.700 0.251 0.000 2.439 273 N HA -0.074 4.673 4.740 0.012 0.000 0.243 273 N C 0.615 176.259 175.510 0.224 0.000 1.088 273 N CA 0.018 53.281 53.050 0.354 0.000 0.940 273 N CB 0.382 39.044 38.487 0.292 0.000 1.180 273 N HN 0.154 nan 8.380 nan 0.000 0.505 274 Y N 4.077 124.465 120.300 0.146 0.000 2.200 274 Y HA 0.116 4.678 4.550 0.019 0.000 0.290 274 Y C 1.111 177.057 175.900 0.077 0.000 1.137 274 Y CA 1.745 59.897 58.100 0.087 0.000 1.163 274 Y CB -0.124 38.383 38.460 0.078 0.000 0.988 274 Y HN 0.551 nan 8.280 nan 0.000 0.518 275 G N -1.633 107.171 108.800 0.007 0.000 2.356 275 G HA2 0.170 4.137 3.960 0.012 0.000 0.300 275 G HA3 0.170 4.137 3.960 0.012 0.000 0.300 275 G C -3.126 171.770 174.900 -0.007 0.000 1.331 275 G CA -0.984 44.055 45.100 -0.101 0.000 0.905 275 G HN -0.131 nan 8.290 nan 0.000 0.587 276 P HA 0.154 nan 4.420 nan 0.000 0.265 276 P C 1.175 178.478 177.300 0.006 0.000 1.193 276 P CA 0.656 63.747 63.100 -0.015 0.000 0.765 276 P CB 1.127 32.818 31.700 -0.016 0.000 0.823 277 S N 2.429 118.116 115.700 -0.020 0.000 2.481 277 S HA 0.055 4.532 4.470 0.012 0.000 0.231 277 S C 1.542 176.140 174.600 -0.003 0.000 0.996 277 S CA 1.030 59.220 58.200 -0.018 0.000 0.942 277 S CB -0.953 62.200 63.200 -0.078 0.000 0.768 277 S HN 0.687 nan 8.310 nan 0.000 0.520 278 G N 1.447 110.244 108.800 -0.005 0.000 3.922 278 G HA2 -0.351 3.616 3.960 0.012 0.000 0.208 278 G HA3 -0.351 3.616 3.960 0.012 0.000 0.208 278 G C 0.579 175.472 174.900 -0.012 0.000 1.491 278 G CA 0.392 45.490 45.100 -0.003 0.000 1.017 278 G HN 0.455 nan 8.290 nan 0.000 0.603 279 D N 1.213 121.602 120.400 -0.019 0.000 2.092 279 D HA 0.286 4.933 4.640 0.012 0.000 0.193 279 D C 1.844 178.133 176.300 -0.019 0.000 0.994 279 D CA 3.005 56.993 54.000 -0.020 0.000 0.828 279 D CB -0.385 40.398 40.800 -0.028 0.000 0.963 279 D HN 0.826 nan 8.370 nan 0.000 0.450 280 G N -2.175 106.611 108.800 -0.023 0.000 3.366 280 G HA2 0.358 4.325 3.960 0.012 0.000 0.179 280 G HA3 0.358 4.325 3.960 0.012 0.000 0.179 280 G C -0.645 174.244 174.900 -0.020 0.000 1.143 280 G CA -0.168 44.920 45.100 -0.019 0.000 0.810 280 G HN -0.011 nan 8.290 nan 0.000 0.697 281 S N 1.034 116.723 115.700 -0.019 0.000 2.312 281 S HA 0.520 4.997 4.470 0.012 0.000 0.211 281 S C -0.018 174.570 174.600 -0.020 0.000 1.315 281 S CA -0.211 57.980 58.200 -0.014 0.000 1.267 281 S CB 0.031 63.229 63.200 -0.004 0.000 1.072 281 S HN 0.922 nan 8.310 nan 0.000 0.490 282 T N -2.115 112.411 114.554 -0.046 0.000 2.858 282 T HA 0.695 5.052 4.350 0.012 0.000 0.285 282 T C -0.338 174.286 174.700 -0.127 0.000 1.052 282 T CA -0.722 61.327 62.100 -0.085 0.000 1.009 282 T CB 1.202 69.999 68.868 -0.119 0.000 1.241 282 T HN 0.184 nan 8.240 nan 0.000 0.542 283 c N 1.050 119.495 118.600 -0.259 0.000 2.456 283 c HA 0.750 5.327 4.570 0.012 0.000 0.325 283 c C -0.112 173.611 174.090 -0.612 0.000 1.217 283 c CA -0.813 55.331 56.329 -0.309 0.000 1.687 283 c CB 0.784 43.188 42.510 -0.176 0.000 2.270 283 c HN 0.956 nan 8.230 nan 0.000 0.499 284 L N 2.941 124.011 121.223 -0.254 0.000 2.349 284 L HA 0.602 4.949 4.340 0.012 0.000 0.275 284 L C 0.737 177.605 176.870 -0.003 0.000 1.115 284 L CA 0.641 55.380 54.840 -0.168 0.000 0.820 284 L CB 0.648 42.719 42.059 0.021 0.000 1.135 284 L HN 0.855 nan 8.230 nan 0.000 0.445 285 G N 2.864 111.732 108.800 0.113 0.000 2.442 285 G HA2 0.365 4.333 3.960 0.012 0.000 0.249 285 G HA3 0.365 4.333 3.960 0.012 0.000 0.249 285 G C 0.769 175.863 174.900 0.323 0.000 1.263 285 G CA -0.040 45.401 45.100 0.568 0.000 0.846 285 G HN 1.003 nan 8.290 nan 0.000 0.555 286 G N 0.846 109.824 108.800 0.297 0.000 2.712 286 G HA2 0.113 4.080 3.960 0.012 0.000 0.212 286 G HA3 0.113 4.080 3.960 0.012 0.000 0.212 286 G C 0.618 175.514 174.900 -0.006 0.000 1.142 286 G CA -0.080 45.098 45.100 0.130 0.000 0.789 286 G HN 0.541 nan 8.290 nan 0.000 0.535 287 I N 0.905 121.459 120.570 -0.027 0.000 2.336 287 I HA 0.380 4.557 4.170 0.012 0.000 0.292 287 I C -0.460 175.691 176.117 0.057 0.000 0.991 287 I CA -0.506 60.687 61.300 -0.180 0.000 1.227 287 I CB 1.655 39.308 38.000 -0.578 0.000 1.366 287 I HN -0.007 nan 8.210 nan 0.000 0.466 288 Q N 3.236 123.008 119.800 -0.046 0.000 2.626 288 Q HA 0.342 4.689 4.340 0.012 0.000 0.300 288 Q C -0.772 175.189 176.000 -0.066 0.000 0.988 288 Q CA -0.806 55.012 55.803 0.025 0.000 0.761 288 Q CB 1.932 30.665 28.738 -0.008 0.000 1.494 288 Q HN 0.588 nan 8.270 nan 0.000 0.439 289 S N 0.962 116.642 115.700 -0.034 0.000 2.562 289 S HA 0.029 4.506 4.470 0.012 0.000 0.281 289 S C 0.762 175.278 174.600 -0.140 0.000 1.333 289 S CA -0.022 58.127 58.200 -0.084 0.000 1.052 289 S CB 0.161 63.336 63.200 -0.041 0.000 0.884 289 S HN 0.624 nan 8.310 nan 0.000 0.506 290 N N 2.238 120.823 118.700 -0.192 0.000 2.370 290 N HA 0.060 4.807 4.740 0.012 0.000 0.198 290 N C 0.195 175.589 175.510 -0.193 0.000 1.156 290 N CA 0.373 53.284 53.050 -0.232 0.000 0.839 290 N CB -0.304 37.984 38.487 -0.332 0.000 0.989 290 N HN 0.549 nan 8.380 nan 0.000 0.468 291 S N -1.761 113.858 115.700 -0.135 0.000 3.382 291 S HA -0.092 4.385 4.470 0.012 0.000 0.293 291 S C 1.037 175.580 174.600 -0.095 0.000 1.262 291 S CA 1.048 59.189 58.200 -0.099 0.000 0.969 291 S CB -1.849 61.299 63.200 -0.087 0.000 1.136 291 S HN 1.278 nan 8.310 nan 0.000 0.635 292 G N 0.544 109.274 108.800 -0.116 0.000 2.141 292 G HA2 -0.340 3.627 3.960 0.012 0.000 0.242 292 G HA3 -0.340 3.627 3.960 0.012 0.000 0.242 292 G C 0.555 175.398 174.900 -0.096 0.000 0.982 292 G CA 0.397 45.441 45.100 -0.092 0.000 0.662 292 G HN 1.364 nan 8.290 nan 0.000 0.527 293 I N -1.975 118.498 120.570 -0.160 0.000 3.001 293 I HA 0.400 4.577 4.170 0.012 0.000 0.268 293 I C 1.829 177.894 176.117 -0.087 0.000 1.267 293 I CA 1.050 62.254 61.300 -0.160 0.000 1.472 293 I CB -0.235 37.551 38.000 -0.355 0.000 1.089 293 I HN 1.264 nan 8.210 nan 0.000 0.468 294 G N 1.874 110.621 108.800 -0.089 0.000 2.141 294 G HA2 -0.283 3.685 3.960 0.012 0.000 0.242 294 G HA3 -0.283 3.685 3.960 0.012 0.000 0.242 294 G C -0.025 174.988 174.900 0.188 0.000 0.982 294 G CA 0.345 45.474 45.100 0.049 0.000 0.662 294 G HN 0.789 nan 8.290 nan 0.000 0.527 295 F N -1.497 118.425 119.950 -0.047 0.000 2.741 295 F HA 0.849 5.383 4.527 0.012 0.000 0.313 295 F C -0.326 175.411 175.800 -0.105 0.000 1.153 295 F CA -1.098 56.886 58.000 -0.027 0.000 0.931 295 F CB 0.716 39.727 39.000 0.018 0.000 1.335 295 F HN 0.095 nan 8.300 nan 0.000 0.460 296 S N 1.463 117.220 115.700 0.094 0.000 2.593 296 S HA 0.746 5.223 4.470 0.012 0.000 0.297 296 S C -0.941 173.588 174.600 -0.119 0.000 1.112 296 S CA -0.633 57.444 58.200 -0.205 0.000 1.043 296 S CB 1.508 64.506 63.200 -0.337 0.000 1.054 296 S HN 0.473 nan 8.310 nan 0.000 0.516 297 I N 2.656 123.053 120.570 -0.289 0.000 2.359 297 I HA 0.290 4.467 4.170 0.012 0.000 0.284 297 I C -1.033 174.974 176.117 -0.182 0.000 1.018 297 I CA -0.545 60.684 61.300 -0.119 0.000 1.173 297 I CB 0.019 37.952 38.000 -0.112 0.000 1.326 297 I HN 0.517 nan 8.210 nan 0.000 0.462 298 F N 4.909 124.900 119.950 0.069 0.000 2.567 298 F HA 0.415 4.948 4.527 0.011 0.000 0.352 298 F C 1.392 177.337 175.800 0.241 0.000 1.229 298 F CA -0.145 57.901 58.000 0.076 0.000 1.228 298 F CB 0.366 39.363 39.000 -0.005 0.000 1.568 298 F HN 0.516 nan 8.300 nan 0.000 0.634 299 G N 0.882 109.844 108.800 0.270 0.000 2.509 299 G HA2 0.034 4.001 3.960 0.012 0.000 0.269 299 G HA3 0.034 4.001 3.960 0.012 0.000 0.269 299 G C 0.650 175.734 174.900 0.306 0.000 1.416 299 G CA -0.404 44.850 45.100 0.257 0.000 1.052 299 G HN 0.334 nan 8.290 nan 0.000 0.542 300 D N -0.561 119.994 120.400 0.258 0.000 2.178 300 D HA -0.104 4.543 4.640 0.012 0.000 0.202 300 D C 2.554 179.008 176.300 0.257 0.000 0.974 300 D CA 0.339 54.492 54.000 0.254 0.000 0.841 300 D CB 0.033 41.051 40.800 0.363 0.000 0.953 300 D HN 0.137 nan 8.370 nan 0.000 0.478 301 I N 0.573 121.294 120.570 0.252 0.000 2.208 301 I HA -0.256 3.922 4.170 0.012 0.000 0.245 301 I C 2.289 178.549 176.117 0.239 0.000 1.097 301 I CA 0.966 62.399 61.300 0.222 0.000 1.363 301 I CB -0.903 37.196 38.000 0.165 0.000 1.051 301 I HN -0.021 nan 8.210 nan 0.000 0.413 302 F N 1.698 121.746 119.950 0.163 0.000 2.128 302 F HA -0.134 4.400 4.527 0.012 0.000 0.295 302 F C 2.362 178.288 175.800 0.210 0.000 1.100 302 F CA 1.424 59.562 58.000 0.231 0.000 1.260 302 F CB -0.398 38.834 39.000 0.386 0.000 1.009 302 F HN -0.116 nan 8.300 nan 0.000 0.476 303 L N 0.407 121.766 121.223 0.226 0.000 2.131 303 L HA -0.221 4.126 4.340 0.012 0.000 0.210 303 L C 2.256 179.089 176.870 -0.063 0.000 1.092 303 L CA 1.368 56.238 54.840 0.050 0.000 0.759 303 L CB -0.731 41.416 42.059 0.148 0.000 0.903 303 L HN 0.089 nan 8.230 nan 0.000 0.435 304 K N -0.157 120.243 120.400 0.000 0.000 2.442 304 K HA -0.116 4.211 4.320 0.012 0.000 0.198 304 K C 2.119 178.709 176.600 -0.017 0.000 1.044 304 K CA 1.385 57.681 56.287 0.016 0.000 0.948 304 K CB -0.057 32.507 32.500 0.106 0.000 0.762 304 K HN 0.400 nan 8.250 nan 0.000 0.472 305 S N -0.409 115.235 115.700 -0.093 0.000 2.524 305 S HA 0.061 4.538 4.470 0.012 0.000 0.216 305 S C 0.513 175.049 174.600 -0.107 0.000 0.987 305 S CA -0.236 57.904 58.200 -0.100 0.000 0.909 305 S CB 0.308 63.428 63.200 -0.134 0.000 0.781 305 S HN 0.005 nan 8.310 nan 0.000 0.521 306 Q N 0.091 119.805 119.800 -0.144 0.000 2.433 306 Q HA 0.419 4.766 4.340 0.012 0.000 0.279 306 Q C -1.840 174.149 176.000 -0.018 0.000 1.105 306 Q CA -0.702 55.051 55.803 -0.082 0.000 0.815 306 Q CB 1.580 30.242 28.738 -0.127 0.000 1.403 306 Q HN 0.446 nan 8.270 nan 0.000 0.435 307 Y N 0.526 120.737 120.300 -0.148 0.000 2.320 307 Y HA 0.472 5.029 4.550 0.011 0.000 0.334 307 Y C -0.899 174.780 175.900 -0.367 0.000 1.055 307 Y CA -0.537 57.438 58.100 -0.208 0.000 1.143 307 Y CB 1.046 39.421 38.460 -0.141 0.000 1.193 307 Y HN 0.293 nan 8.280 nan 0.000 0.477 308 V N 6.939 126.398 119.914 -0.758 0.000 2.483 308 V HA 0.371 4.498 4.120 0.012 0.000 0.297 308 V C -0.925 174.577 176.094 -0.988 0.000 1.027 308 V CA -1.049 60.706 62.300 -0.909 0.000 0.855 308 V CB 1.502 32.862 31.823 -0.771 0.000 0.995 308 V HN 0.566 nan 8.190 nan 0.000 0.424 309 V N 5.262 124.565 119.914 -1.017 0.000 2.370 309 V HA 0.458 4.585 4.120 0.012 0.000 0.279 309 V C -0.616 174.937 176.094 -0.901 0.000 1.029 309 V CA -0.296 61.539 62.300 -0.775 0.000 0.870 309 V CB 1.186 32.709 31.823 -0.501 0.000 0.984 309 V HN 0.680 nan 8.190 nan 0.000 0.451 310 F N 3.102 122.357 119.950 -1.158 0.000 2.303 310 F HA 0.411 4.945 4.527 0.011 0.000 0.368 310 F C 0.313 175.561 175.800 -0.921 0.000 1.105 310 F CA -0.811 56.256 58.000 -1.555 0.000 1.153 310 F CB 0.784 38.110 39.000 -2.790 0.000 1.362 310 F HN 0.401 nan 8.300 nan 0.000 0.511 311 D N 1.191 121.506 120.400 -0.141 0.000 2.349 311 D HA 0.132 4.779 4.640 0.012 0.000 0.232 311 D C 1.069 177.632 176.300 0.438 0.000 1.071 311 D CA -0.147 53.941 54.000 0.147 0.000 0.832 311 D CB 1.570 42.425 40.800 0.093 0.000 1.086 311 D HN 0.417 nan 8.370 nan 0.000 0.504 312 S N 2.423 118.428 115.700 0.508 0.000 2.447 312 S HA -0.088 4.389 4.470 0.012 0.000 0.233 312 S C 0.479 175.255 174.600 0.292 0.000 1.006 312 S CA 0.207 58.703 58.200 0.494 0.000 0.957 312 S CB 0.024 63.515 63.200 0.485 0.000 0.773 312 S HN 0.377 nan 8.310 nan 0.000 0.507 313 D N 1.731 122.255 120.400 0.207 0.000 2.338 313 D HA 0.524 5.171 4.640 0.012 0.000 0.255 313 D C 1.045 177.400 176.300 0.093 0.000 1.237 313 D CA 1.079 55.148 54.000 0.114 0.000 0.883 313 D CB 0.851 41.690 40.800 0.065 0.000 1.087 313 D HN 0.451 nan 8.370 nan 0.000 0.485 314 G N 4.042 112.893 108.800 0.084 0.000 2.083 314 G HA2 -0.152 3.815 3.960 0.012 0.000 0.199 314 G HA3 -0.152 3.815 3.960 0.012 0.000 0.199 314 G C -2.090 172.853 174.900 0.071 0.000 2.367 314 G CA -0.559 44.584 45.100 0.071 0.000 1.555 314 G HN 0.522 nan 8.290 nan 0.000 0.490 315 P HA 0.522 nan 4.420 nan 0.000 0.276 315 P C -0.786 176.651 177.300 0.227 0.000 1.261 315 P CA 0.136 63.371 63.100 0.225 0.000 0.800 315 P CB 1.115 32.993 31.700 0.296 0.000 1.066 316 Q N -0.480 119.506 119.800 0.311 0.000 2.534 316 Q HA 0.675 5.022 4.340 0.012 0.000 0.290 316 Q C -1.713 174.404 176.000 0.195 0.000 0.991 316 Q CA -1.068 54.880 55.803 0.240 0.000 0.783 316 Q CB 1.201 30.037 28.738 0.163 0.000 1.470 316 Q HN 0.254 nan 8.270 nan 0.000 0.406 317 L N 0.724 121.970 121.223 0.038 0.000 2.346 317 L HA 0.828 5.175 4.340 0.012 0.000 0.276 317 L C -0.061 176.501 176.870 -0.513 0.000 1.006 317 L CA -0.794 53.796 54.840 -0.417 0.000 0.817 317 L CB 2.198 43.861 42.059 -0.661 0.000 1.272 317 L HN 0.886 nan 8.230 nan 0.000 0.421 318 G N 1.892 110.129 108.800 -0.938 0.000 2.461 318 G HA2 0.732 4.699 3.960 0.012 0.000 0.323 318 G HA3 0.732 4.699 3.960 0.012 0.000 0.323 318 G C -1.418 172.733 174.900 -1.249 0.000 1.229 318 G CA -0.220 44.103 45.100 -1.295 0.000 0.941 318 G HN 0.264 nan 8.290 nan 0.000 0.477 319 F N 0.566 120.026 119.950 -0.816 0.000 2.565 319 F HA 0.811 5.345 4.527 0.011 0.000 0.313 319 F C 0.348 175.624 175.800 -0.873 0.000 1.091 319 F CA -0.666 56.921 58.000 -0.689 0.000 0.915 319 F CB 2.828 41.550 39.000 -0.463 0.000 1.208 319 F HN 0.764 nan 8.300 nan 0.000 0.453 320 A N 2.255 124.821 122.820 -0.424 0.000 2.612 320 A HA 0.829 5.157 4.320 0.012 0.000 0.293 320 A C -3.212 174.375 177.584 0.005 0.000 1.075 320 A CA -1.852 49.979 52.037 -0.344 0.000 0.680 320 A CB 1.637 20.401 19.000 -0.394 0.000 1.279 320 A HN 0.366 nan 8.150 nan 0.000 0.411 321 P HA 0.168 nan 4.420 nan 0.000 0.271 321 P C -0.577 176.786 177.300 0.104 0.000 1.220 321 P CA 0.102 63.277 63.100 0.124 0.000 0.768 321 P CB 0.457 32.231 31.700 0.123 0.000 0.848 322 Q N 1.745 121.588 119.800 0.072 0.000 2.364 322 Q HA 0.419 4.766 4.340 0.012 0.000 0.267 322 Q C -0.371 175.650 176.000 0.036 0.000 0.999 322 Q CA 0.065 55.910 55.803 0.069 0.000 0.886 322 Q CB 0.420 29.188 28.738 0.048 0.000 1.243 322 Q HN 0.541 nan 8.270 nan 0.000 0.415 323 A N 0.000 122.822 122.820 0.003 0.000 2.254 323 A HA 0.000 4.327 4.320 0.012 0.000 0.244 323 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 323 A CB 0.000 18.951 19.000 -0.081 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486