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 1bc3_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALRGTVTDFS GFDGRADAEV LRKAMKGLGT DEDSILNLLT ARSNAQRQQI DATA SEQUENCE AEEFKTLFGR DLVNDMKSEL KGKFEKLIVA LMKPSRLYDA YELKHALKGA DATA SEQUENCE GTDEKVLTEI IASRTPEELR AIKQAYEEEY GSNLEDDVVG DTKGYYQRML DATA SEQUENCE VVLLQANRDP DTAIDDAQVE LDAQALFQAG ELKWGTDEEK FITILGTRSV DATA SEQUENCE SHLRRVFDKY MTISGFQIEE TIDRETKGNL ENLLLAVVKS IRSIPAYLAE DATA SEQUENCE TLYYAMKGAG TDDHTLIRVI VSRSEIDLFN IRKEFRKNFA TSLYSMIKGD DATA SEQUENCE TSGDYKKALL LLCGGEDD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.658 177.584 0.124 0.000 1.274 2 A CA 0.000 52.093 52.037 0.094 0.000 0.836 2 A CB 0.000 19.047 19.000 0.079 0.000 0.831 3 L N 2.326 123.609 121.223 0.100 0.000 2.456 3 L HA 0.448 4.788 4.340 -0.001 0.000 0.277 3 L C 0.508 177.452 176.870 0.122 0.000 1.124 3 L CA 0.851 55.757 54.840 0.111 0.000 0.880 3 L CB 0.014 42.122 42.059 0.082 0.000 1.192 3 L HN 0.348 nan 8.230 nan 0.000 0.463 4 R N 2.179 122.792 120.500 0.188 0.000 2.621 4 R HA 0.669 5.008 4.340 -0.001 0.000 0.292 4 R C -0.224 176.181 176.300 0.176 0.000 0.969 4 R CA -0.595 55.601 56.100 0.160 0.000 0.887 4 R CB 1.855 32.244 30.300 0.148 0.000 1.180 4 R HN 0.761 nan 8.270 nan 0.000 0.450 5 G N -0.465 108.388 108.800 0.088 0.000 2.511 5 G HA2 0.240 4.200 3.960 -0.001 0.000 0.316 5 G HA3 0.240 4.200 3.960 -0.001 0.000 0.316 5 G C 0.700 175.637 174.900 0.061 0.000 1.210 5 G CA -0.269 44.880 45.100 0.082 0.000 0.969 5 G HN 0.621 nan 8.290 nan 0.000 0.492 6 T N -3.319 111.270 114.554 0.059 0.000 3.014 6 T HA 0.245 4.594 4.350 -0.001 0.000 0.250 6 T C 0.423 175.130 174.700 0.011 0.000 1.060 6 T CA 0.073 62.198 62.100 0.042 0.000 1.040 6 T CB 0.276 69.187 68.868 0.072 0.000 0.971 6 T HN 0.221 nan 8.240 nan 0.000 0.497 7 V N 3.070 122.986 119.914 0.003 0.000 2.459 7 V HA 0.663 4.783 4.120 -0.001 0.000 0.295 7 V C 0.071 176.158 176.094 -0.013 0.000 1.029 7 V CA -0.595 61.700 62.300 -0.009 0.000 0.874 7 V CB 1.572 33.381 31.823 -0.024 0.000 0.985 7 V HN 0.674 nan 8.190 nan 0.000 0.438 8 T N 0.146 114.695 114.554 -0.007 0.000 2.864 8 T HA 0.472 4.822 4.350 -0.001 0.000 0.289 8 T C -0.913 173.785 174.700 -0.003 0.000 1.082 8 T CA -0.983 61.110 62.100 -0.010 0.000 1.009 8 T CB 1.504 70.365 68.868 -0.011 0.000 1.234 8 T HN 0.429 nan 8.240 nan 0.000 0.526 9 D N 0.839 121.230 120.400 -0.016 0.000 2.455 9 D HA 0.175 4.814 4.640 -0.001 0.000 0.241 9 D C -0.546 175.786 176.300 0.053 0.000 1.138 9 D CA 0.102 54.089 54.000 -0.022 0.000 0.877 9 D CB 0.196 40.974 40.800 -0.037 0.000 1.187 9 D HN 0.403 nan 8.370 nan 0.000 0.451 10 F N 2.090 121.980 119.950 -0.100 0.000 2.495 10 F HA 0.006 4.532 4.527 -0.001 0.000 0.365 10 F C 1.685 177.509 175.800 0.041 0.000 1.090 10 F CA -0.493 57.498 58.000 -0.015 0.000 1.235 10 F CB 0.558 39.572 39.000 0.023 0.000 1.119 10 F HN 0.258 nan 8.300 nan 0.000 0.562 11 S N 3.285 118.641 115.700 -0.574 0.000 2.354 11 S HA -0.104 4.365 4.470 -0.001 0.000 0.219 11 S C 1.577 175.936 174.600 -0.402 0.000 1.035 11 S CA 0.997 58.935 58.200 -0.435 0.000 1.037 11 S CB -1.069 61.896 63.200 -0.391 0.000 0.956 11 S HN 0.856 nan 8.310 nan 0.000 0.428 12 G N 1.170 109.549 108.800 -0.701 0.000 3.943 12 G HA2 0.438 4.398 3.960 -0.001 0.000 0.275 12 G HA3 0.438 4.398 3.960 -0.001 0.000 0.275 12 G C -0.448 174.493 174.900 0.068 0.000 1.234 12 G CA -0.721 44.225 45.100 -0.256 0.000 1.522 12 G HN 0.315 nan 8.290 nan 0.000 0.636 13 F N 1.810 121.791 119.950 0.053 0.000 2.543 13 F HA 0.313 4.839 4.527 -0.001 0.000 0.375 13 F C -0.206 175.690 175.800 0.159 0.000 1.075 13 F CA -1.069 57.105 58.000 0.291 0.000 1.225 13 F CB 1.197 40.338 39.000 0.234 0.000 1.099 13 F HN 0.154 nan 8.300 nan 0.000 0.561 14 D N 4.883 124.995 120.400 -0.479 0.000 2.375 14 D HA 0.228 4.868 4.640 -0.001 0.000 0.259 14 D C 1.119 176.951 176.300 -0.779 0.000 1.235 14 D CA 0.072 53.773 54.000 -0.497 0.000 0.924 14 D CB 1.131 41.832 40.800 -0.164 0.000 1.143 14 D HN 0.743 nan 8.370 nan 0.000 0.529 15 G N 2.813 110.920 108.800 -1.154 0.000 2.505 15 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.220 15 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.220 15 G C 1.523 176.294 174.900 -0.214 0.000 1.145 15 G CA 0.695 45.393 45.100 -0.670 0.000 0.761 15 G HN 0.453 nan 8.290 nan 0.000 0.571 16 R N 0.267 120.661 120.500 -0.176 0.000 2.066 16 R HA 0.068 4.407 4.340 -0.001 0.000 0.232 16 R C 3.034 179.316 176.300 -0.031 0.000 1.131 16 R CA 1.340 57.393 56.100 -0.078 0.000 0.955 16 R CB -0.354 29.893 30.300 -0.088 0.000 0.851 16 R HN 0.326 nan 8.270 nan 0.000 0.432 17 A N 1.115 123.901 122.820 -0.058 0.000 1.883 17 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 17 A C 1.610 179.213 177.584 0.033 0.000 1.186 17 A CA 1.990 54.023 52.037 -0.007 0.000 0.624 17 A CB -0.572 18.419 19.000 -0.015 0.000 0.822 17 A HN 0.320 nan 8.150 nan 0.000 0.444 18 D N 0.082 120.492 120.400 0.017 0.000 2.123 18 D HA -0.072 4.567 4.640 -0.001 0.000 0.196 18 D C 2.209 178.593 176.300 0.140 0.000 0.992 18 D CA 1.535 55.579 54.000 0.072 0.000 0.833 18 D CB -0.476 40.391 40.800 0.111 0.000 0.954 18 D HN 0.438 nan 8.370 nan 0.000 0.455 19 A N 0.796 123.728 122.820 0.186 0.000 1.902 19 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 19 A C 2.120 179.956 177.584 0.420 0.000 1.181 19 A CA 1.636 53.898 52.037 0.374 0.000 0.623 19 A CB -0.553 18.672 19.000 0.376 0.000 0.818 19 A HN 0.180 nan 8.150 nan 0.000 0.443 20 E N -0.530 119.842 120.200 0.288 0.000 2.077 20 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 20 E C 1.952 178.645 176.600 0.156 0.000 0.989 20 E CA 1.324 57.882 56.400 0.263 0.000 0.800 20 E CB -0.220 29.582 29.700 0.171 0.000 0.746 20 E HN 0.358 nan 8.360 nan 0.000 0.452 21 V N 1.162 121.150 119.914 0.123 0.000 2.392 21 V HA -0.266 3.854 4.120 -0.001 0.000 0.249 21 V C 2.191 178.335 176.094 0.083 0.000 1.059 21 V CA 1.455 63.803 62.300 0.080 0.000 1.051 21 V CB -0.398 31.460 31.823 0.058 0.000 0.658 21 V HN 0.301 nan 8.190 nan 0.000 0.455 22 L N -1.075 120.227 121.223 0.131 0.000 2.072 22 L HA -0.083 4.256 4.340 -0.001 0.000 0.205 22 L C 2.830 179.790 176.870 0.149 0.000 1.079 22 L CA 1.195 56.108 54.840 0.121 0.000 0.752 22 L CB -0.597 41.528 42.059 0.110 0.000 0.906 22 L HN 0.197 nan 8.230 nan 0.000 0.436 23 R N 0.887 121.494 120.500 0.177 0.000 2.073 23 R HA -0.152 4.187 4.340 -0.001 0.000 0.234 23 R C 2.232 178.480 176.300 -0.088 0.000 1.134 23 R CA 1.472 57.527 56.100 -0.075 0.000 0.952 23 R CB -0.201 29.673 30.300 -0.711 0.000 0.850 23 R HN 0.360 nan 8.270 nan 0.000 0.433 24 K N -0.207 120.165 120.400 -0.045 0.000 2.063 24 K HA -0.107 4.213 4.320 -0.001 0.000 0.208 24 K C 1.961 178.556 176.600 -0.009 0.000 1.048 24 K CA 1.506 57.777 56.287 -0.026 0.000 0.928 24 K CB -0.160 32.341 32.500 0.002 0.000 0.713 24 K HN 0.145 nan 8.250 nan 0.000 0.442 25 A N 0.417 123.243 122.820 0.010 0.000 2.121 25 A HA -0.063 4.256 4.320 -0.001 0.000 0.218 25 A C 1.852 179.443 177.584 0.012 0.000 1.154 25 A CA 1.255 53.301 52.037 0.015 0.000 0.679 25 A CB -0.212 18.804 19.000 0.026 0.000 0.795 25 A HN 0.223 nan 8.150 nan 0.000 0.458 26 M N -1.863 117.742 119.600 0.007 0.000 2.338 26 M HA 0.163 4.643 4.480 -0.001 0.000 0.276 26 M C 0.649 176.943 176.300 -0.009 0.000 1.057 26 M CA -0.009 55.295 55.300 0.007 0.000 1.079 26 M CB 0.421 33.034 32.600 0.022 0.000 1.547 26 M HN 0.174 nan 8.290 nan 0.000 0.549 27 K N 1.513 121.893 120.400 -0.033 0.000 2.436 27 K HA 0.327 4.646 4.320 -0.001 0.000 0.275 27 K C 0.570 177.153 176.600 -0.027 0.000 0.999 27 K CA 1.055 57.314 56.287 -0.048 0.000 0.980 27 K CB 0.324 32.776 32.500 -0.079 0.000 0.919 27 K HN 0.284 nan 8.250 nan 0.000 0.484 28 G N 2.201 110.987 108.800 -0.023 0.000 2.642 28 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.231 28 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.231 28 G C -0.787 174.108 174.900 -0.009 0.000 1.338 28 G CA -0.439 44.652 45.100 -0.015 0.000 0.883 28 G HN 0.633 nan 8.290 nan 0.000 0.570 29 L N 1.811 123.030 121.223 -0.007 0.000 2.367 29 L HA 0.527 4.867 4.340 -0.001 0.000 0.275 29 L C 1.358 178.226 176.870 -0.004 0.000 1.129 29 L CA 1.454 56.291 54.840 -0.004 0.000 0.839 29 L CB 0.438 42.494 42.059 -0.004 0.000 1.133 29 L HN 2.421 nan 8.230 nan 0.000 0.453 30 G N 2.662 111.461 108.800 -0.001 0.000 2.757 30 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.638 30 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.638 30 G C -0.683 174.219 174.900 0.003 0.000 1.344 30 G CA -0.532 44.568 45.100 -0.001 0.000 0.855 30 G HN 0.627 nan 8.290 nan 0.000 0.537 31 T N -0.076 114.480 114.554 0.004 0.000 2.971 31 T HA 0.498 4.847 4.350 -0.001 0.000 0.304 31 T C -0.932 173.773 174.700 0.008 0.000 1.038 31 T CA -0.342 61.766 62.100 0.013 0.000 1.007 31 T CB 2.026 70.911 68.868 0.029 0.000 1.055 31 T HN 0.716 nan 8.240 nan 0.000 0.451 32 D N 1.831 122.238 120.400 0.013 0.000 2.741 32 D HA 0.203 4.842 4.640 -0.001 0.000 0.233 32 D C 1.098 177.411 176.300 0.021 0.000 1.160 32 D CA -0.381 53.623 54.000 0.007 0.000 1.003 32 D CB 0.357 41.163 40.800 0.009 0.000 1.064 32 D HN 0.494 nan 8.370 nan 0.000 0.503 33 E N 0.302 120.508 120.200 0.009 0.000 2.171 33 E HA -0.206 4.143 4.350 -0.001 0.000 0.197 33 E C 1.080 177.688 176.600 0.014 0.000 0.997 33 E CA 1.322 57.737 56.400 0.025 0.000 0.810 33 E CB 0.171 29.780 29.700 -0.153 0.000 0.738 33 E HN 0.471 nan 8.360 nan 0.000 0.467 34 D N -0.963 119.419 120.400 -0.031 0.000 2.097 34 D HA -0.155 4.485 4.640 -0.001 0.000 0.195 34 D C 1.987 178.299 176.300 0.019 0.000 0.989 34 D CA 1.626 55.614 54.000 -0.020 0.000 0.827 34 D CB -0.103 40.678 40.800 -0.032 0.000 0.966 34 D HN 0.157 nan 8.370 nan 0.000 0.456 35 S N -0.396 115.316 115.700 0.021 0.000 2.402 35 S HA -0.104 4.366 4.470 -0.001 0.000 0.229 35 S C 2.018 176.638 174.600 0.033 0.000 1.021 35 S CA 0.544 58.757 58.200 0.022 0.000 0.974 35 S CB -0.417 62.794 63.200 0.018 0.000 0.800 35 S HN 0.252 nan 8.310 nan 0.000 0.484 36 I N 1.461 122.068 120.570 0.061 0.000 2.133 36 I HA -0.106 4.064 4.170 -0.001 0.000 0.238 36 I C 2.585 178.751 176.117 0.081 0.000 1.074 36 I CA 1.478 62.818 61.300 0.067 0.000 1.342 36 I CB -0.440 37.624 38.000 0.107 0.000 1.053 36 I HN 0.356 nan 8.210 nan 0.000 0.404 37 L N 0.736 122.067 121.223 0.179 0.000 2.013 37 L HA -0.267 4.072 4.340 -0.001 0.000 0.212 37 L C 2.299 179.215 176.870 0.077 0.000 1.073 37 L CA 1.882 56.845 54.840 0.205 0.000 0.753 37 L CB -0.509 41.729 42.059 0.298 0.000 0.890 37 L HN 0.340 nan 8.230 nan 0.000 0.432 38 N N 0.066 118.791 118.700 0.043 0.000 2.244 38 N HA -0.175 4.565 4.740 -0.001 0.000 0.183 38 N C 1.897 177.388 175.510 -0.031 0.000 1.016 38 N CA 1.533 54.586 53.050 0.005 0.000 0.866 38 N CB -0.102 38.385 38.487 0.000 0.000 0.980 38 N HN 0.461 nan 8.380 nan 0.000 0.430 39 L N 0.789 121.992 121.223 -0.033 0.000 2.049 39 L HA 0.006 4.346 4.340 -0.001 0.000 0.203 39 L C 2.127 178.945 176.870 -0.085 0.000 1.074 39 L CA 0.697 55.492 54.840 -0.075 0.000 0.749 39 L CB -0.186 41.847 42.059 -0.043 0.000 0.907 39 L HN 0.055 nan 8.230 nan 0.000 0.439 40 L N -0.311 120.878 121.223 -0.057 0.000 2.083 40 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 40 L C 2.455 179.278 176.870 -0.080 0.000 1.083 40 L CA 1.763 56.559 54.840 -0.073 0.000 0.752 40 L CB -0.941 41.069 42.059 -0.081 0.000 0.899 40 L HN 0.480 nan 8.230 nan 0.000 0.433 41 T N -3.526 110.993 114.554 -0.059 0.000 3.160 41 T HA 0.145 4.495 4.350 -0.001 0.000 0.257 41 T C 1.232 175.900 174.700 -0.054 0.000 1.147 41 T CA 0.591 62.659 62.100 -0.053 0.000 1.064 41 T CB 0.136 68.987 68.868 -0.028 0.000 0.949 41 T HN 0.280 nan 8.240 nan 0.000 0.526 42 A N 0.737 123.508 122.820 -0.082 0.000 2.470 42 A HA 0.457 4.777 4.320 -0.001 0.000 0.251 42 A C 0.711 178.224 177.584 -0.117 0.000 1.245 42 A CA -0.634 51.347 52.037 -0.093 0.000 0.932 42 A CB 0.257 19.166 19.000 -0.152 0.000 1.037 42 A HN 0.236 nan 8.150 nan 0.000 0.522 43 R N 0.494 120.922 120.500 -0.119 0.000 2.803 43 R HA 0.488 4.828 4.340 -0.001 0.000 0.276 43 R C 0.013 176.236 176.300 -0.127 0.000 0.978 43 R CA -0.131 55.884 56.100 -0.142 0.000 0.939 43 R CB 1.511 31.701 30.300 -0.182 0.000 1.179 43 R HN 0.370 nan 8.270 nan 0.000 0.472 44 S N 0.314 115.925 115.700 -0.149 0.000 2.608 44 S HA 0.037 4.507 4.470 -0.001 0.000 0.261 44 S C 1.080 175.598 174.600 -0.137 0.000 1.314 44 S CA -0.556 57.572 58.200 -0.121 0.000 0.992 44 S CB 0.977 64.110 63.200 -0.112 0.000 0.935 44 S HN 0.690 nan 8.310 nan 0.000 0.564 45 N N 0.991 119.627 118.700 -0.107 0.000 2.166 45 N HA -0.160 4.580 4.740 -0.001 0.000 0.186 45 N C 1.770 177.221 175.510 -0.098 0.000 1.019 45 N CA 1.438 54.426 53.050 -0.104 0.000 0.856 45 N CB -0.674 37.760 38.487 -0.088 0.000 0.993 45 N HN 0.791 nan 8.380 nan 0.000 0.426 46 A N 0.685 123.448 122.820 -0.095 0.000 1.969 46 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 46 A C 2.158 179.672 177.584 -0.116 0.000 1.169 46 A CA 1.019 53.008 52.037 -0.080 0.000 0.635 46 A CB -0.388 18.573 19.000 -0.064 0.000 0.810 46 A HN 0.465 nan 8.150 nan 0.000 0.445 47 Q N -0.858 118.800 119.800 -0.237 0.000 2.187 47 Q HA -0.046 4.293 4.340 -0.001 0.000 0.199 47 Q C 2.255 178.146 176.000 -0.180 0.000 0.957 47 Q CA 0.884 56.414 55.803 -0.456 0.000 0.857 47 Q CB -0.077 28.087 28.738 -0.958 0.000 0.929 47 Q HN 0.611 nan 8.270 nan 0.000 0.453 48 R N 0.241 120.662 120.500 -0.131 0.000 2.120 48 R HA -0.133 4.206 4.340 -0.001 0.000 0.234 48 R C 2.187 178.478 176.300 -0.014 0.000 1.123 48 R CA 0.995 57.060 56.100 -0.059 0.000 0.975 48 R CB 0.020 30.264 30.300 -0.093 0.000 0.866 48 R HN 0.250 nan 8.270 nan 0.000 0.446 49 Q N 0.633 120.422 119.800 -0.019 0.000 2.079 49 Q HA -0.140 4.200 4.340 -0.001 0.000 0.200 49 Q C 2.003 178.038 176.000 0.058 0.000 0.974 49 Q CA 1.422 57.228 55.803 0.005 0.000 0.840 49 Q CB -0.133 28.601 28.738 -0.006 0.000 0.898 49 Q HN 0.511 nan 8.270 nan 0.000 0.430 50 Q N 0.085 119.948 119.800 0.105 0.000 2.079 50 Q HA -0.033 4.307 4.340 -0.001 0.000 0.200 50 Q C 2.263 178.386 176.000 0.206 0.000 0.974 50 Q CA 0.748 56.657 55.803 0.177 0.000 0.840 50 Q CB -0.069 28.850 28.738 0.302 0.000 0.898 50 Q HN 0.351 nan 8.270 nan 0.000 0.430 51 I N 0.825 121.552 120.570 0.263 0.000 2.208 51 I HA -0.298 3.871 4.170 -0.001 0.000 0.245 51 I C 2.391 178.610 176.117 0.169 0.000 1.097 51 I CA 1.038 62.477 61.300 0.233 0.000 1.363 51 I CB -0.341 37.790 38.000 0.219 0.000 1.051 51 I HN 0.161 nan 8.210 nan 0.000 0.413 52 A N 0.103 122.983 122.820 0.101 0.000 1.972 52 A HA -0.217 4.103 4.320 -0.001 0.000 0.219 52 A C 2.199 179.866 177.584 0.140 0.000 1.169 52 A CA 1.597 53.678 52.037 0.073 0.000 0.635 52 A CB -0.482 18.522 19.000 0.007 0.000 0.810 52 A HN 0.445 nan 8.150 nan 0.000 0.446 53 E N -0.472 119.797 120.200 0.116 0.000 2.047 53 E HA -0.152 4.198 4.350 -0.001 0.000 0.191 53 E C 2.019 178.680 176.600 0.102 0.000 0.987 53 E CA 1.034 57.492 56.400 0.097 0.000 0.799 53 E CB -0.097 29.646 29.700 0.072 0.000 0.752 53 E HN 0.518 nan 8.360 nan 0.000 0.449 54 E N 0.463 120.728 120.200 0.108 0.000 2.051 54 E HA -0.194 4.155 4.350 -0.001 0.000 0.192 54 E C 1.892 178.536 176.600 0.074 0.000 0.991 54 E CA 0.752 57.186 56.400 0.058 0.000 0.799 54 E CB -0.412 29.318 29.700 0.049 0.000 0.748 54 E HN 0.231 nan 8.360 nan 0.000 0.449 55 F N 1.919 121.902 119.950 0.054 0.000 2.161 55 F HA -0.222 4.305 4.527 -0.001 0.000 0.300 55 F C 2.391 178.280 175.800 0.148 0.000 1.089 55 F CA 1.724 59.834 58.000 0.183 0.000 1.282 55 F CB 0.104 39.230 39.000 0.211 0.000 1.010 55 F HN -0.091 nan 8.300 nan 0.000 0.485 56 K N -0.732 119.842 120.400 0.290 0.000 2.116 56 K HA -0.128 4.191 4.320 -0.001 0.000 0.203 56 K C 2.204 178.809 176.600 0.009 0.000 1.052 56 K CA 1.517 57.905 56.287 0.169 0.000 0.952 56 K CB -0.287 32.308 32.500 0.159 0.000 0.729 56 K HN 0.384 nan 8.250 nan 0.000 0.446 57 T N -0.770 113.760 114.554 -0.040 0.000 2.985 57 T HA 0.004 4.354 4.350 -0.001 0.000 0.266 57 T C 1.820 176.391 174.700 -0.216 0.000 1.076 57 T CA 0.510 62.553 62.100 -0.094 0.000 1.135 57 T CB -0.015 68.811 68.868 -0.070 0.000 0.890 57 T HN 0.131 nan 8.240 nan 0.000 0.480 58 L N -1.176 119.807 121.223 -0.401 0.000 2.127 58 L HA 0.243 4.583 4.340 -0.001 0.000 0.203 58 L C 1.755 178.095 176.870 -0.883 0.000 1.080 58 L CA 1.105 55.493 54.840 -0.754 0.000 0.768 58 L CB -0.133 41.201 42.059 -1.208 0.000 0.924 58 L HN 0.287 nan 8.230 nan 0.000 0.444 59 F N -1.200 118.603 119.950 -0.245 0.000 2.706 59 F HA 0.364 4.891 4.527 -0.001 0.000 0.308 59 F C 1.630 177.336 175.800 -0.157 0.000 1.095 59 F CA 0.206 58.049 58.000 -0.262 0.000 1.244 59 F CB -0.291 38.408 39.000 -0.502 0.000 1.063 59 F HN 0.050 nan 8.300 nan 0.000 0.582 60 G N 1.609 110.416 108.800 0.011 0.000 2.198 60 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.260 60 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.260 60 G C 0.196 175.151 174.900 0.092 0.000 1.025 60 G CA -0.003 45.122 45.100 0.042 0.000 0.769 60 G HN 0.407 nan 8.290 nan 0.000 0.507 61 R N -0.296 120.296 120.500 0.153 0.000 2.803 61 R HA 0.508 4.848 4.340 -0.001 0.000 0.276 61 R C -1.112 175.416 176.300 0.381 0.000 0.978 61 R CA -1.021 55.221 56.100 0.236 0.000 0.939 61 R CB 1.475 31.926 30.300 0.252 0.000 1.179 61 R HN 0.163 nan 8.270 nan 0.000 0.472 62 D N 2.514 123.076 120.400 0.270 0.000 2.347 62 D HA 0.012 4.651 4.640 -0.001 0.000 0.235 62 D C 0.859 177.213 176.300 0.091 0.000 1.149 62 D CA -0.291 53.817 54.000 0.181 0.000 0.850 62 D CB 1.389 42.241 40.800 0.086 0.000 1.061 62 D HN 0.271 nan 8.370 nan 0.000 0.487 63 L N 5.455 126.620 121.223 -0.096 0.000 1.971 63 L HA -0.238 4.102 4.340 -0.001 0.000 0.215 63 L C 2.071 178.762 176.870 -0.298 0.000 1.072 63 L CA 1.898 56.397 54.840 -0.569 0.000 0.758 63 L CB -0.718 40.939 42.059 -0.670 0.000 0.889 63 L HN 0.400 nan 8.230 nan 0.000 0.433 64 V N 0.256 120.064 119.914 -0.177 0.000 2.343 64 V HA -0.286 3.834 4.120 -0.001 0.000 0.247 64 V C 2.400 178.442 176.094 -0.087 0.000 1.051 64 V CA 1.921 64.142 62.300 -0.131 0.000 1.036 64 V CB -0.986 30.776 31.823 -0.101 0.000 0.654 64 V HN 0.522 nan 8.190 nan 0.000 0.451 65 N N 0.067 118.738 118.700 -0.048 0.000 2.244 65 N HA -0.141 4.598 4.740 -0.001 0.000 0.183 65 N C 1.553 177.055 175.510 -0.013 0.000 1.016 65 N CA 1.345 54.386 53.050 -0.016 0.000 0.866 65 N CB -0.329 38.167 38.487 0.014 0.000 0.980 65 N HN 0.467 nan 8.380 nan 0.000 0.430 66 D N 0.255 120.642 120.400 -0.022 0.000 2.123 66 D HA 0.007 4.646 4.640 -0.001 0.000 0.200 66 D C 1.947 178.224 176.300 -0.038 0.000 0.976 66 D CA 0.613 54.609 54.000 -0.006 0.000 0.831 66 D CB -0.050 40.765 40.800 0.025 0.000 0.974 66 D HN 0.194 nan 8.370 nan 0.000 0.469 67 M N 0.082 119.630 119.600 -0.087 0.000 2.229 67 M HA -0.099 4.381 4.480 -0.001 0.000 0.264 67 M C 1.925 178.192 176.300 -0.054 0.000 1.063 67 M CA 1.161 56.412 55.300 -0.082 0.000 1.114 67 M CB 0.154 32.674 32.600 -0.133 0.000 1.387 67 M HN -0.137 nan 8.290 nan 0.000 0.420 68 K N -0.378 119.991 120.400 -0.051 0.000 2.148 68 K HA -0.105 4.214 4.320 -0.001 0.000 0.204 68 K C 1.954 178.546 176.600 -0.012 0.000 1.050 68 K CA 1.739 58.006 56.287 -0.033 0.000 0.942 68 K CB -0.108 32.376 32.500 -0.027 0.000 0.724 68 K HN 0.395 nan 8.250 nan 0.000 0.446 69 S N 0.472 116.168 115.700 -0.006 0.000 2.470 69 S HA 0.008 4.478 4.470 -0.001 0.000 0.225 69 S C 1.575 176.181 174.600 0.009 0.000 1.006 69 S CA 0.416 58.618 58.200 0.004 0.000 0.934 69 S CB 0.120 63.325 63.200 0.009 0.000 0.778 69 S HN 0.188 nan 8.310 nan 0.000 0.517 70 E N 1.360 121.565 120.200 0.009 0.000 2.079 70 E HA 0.260 4.609 4.350 -0.001 0.000 0.191 70 E C 0.721 177.346 176.600 0.042 0.000 0.961 70 E CA 0.200 56.613 56.400 0.022 0.000 0.823 70 E CB -0.161 29.552 29.700 0.022 0.000 0.789 70 E HN 0.503 nan 8.360 nan 0.000 0.459 71 L N 1.373 122.626 121.223 0.050 0.000 2.453 71 L HA 0.220 4.560 4.340 -0.001 0.000 0.261 71 L C 0.194 177.106 176.870 0.069 0.000 1.179 71 L CA -0.050 54.851 54.840 0.101 0.000 0.813 71 L CB 0.285 42.397 42.059 0.089 0.000 1.110 71 L HN -0.197 nan 8.230 nan 0.000 0.466 72 K N -0.238 120.223 120.400 0.102 0.000 2.444 72 K HA 0.667 4.987 4.320 -0.001 0.000 0.252 72 K C 0.143 176.774 176.600 0.051 0.000 0.993 72 K CA 0.127 56.446 56.287 0.053 0.000 0.847 72 K CB 1.764 34.285 32.500 0.035 0.000 1.340 72 K HN 0.730 nan 8.250 nan 0.000 0.446 73 G N 1.513 110.315 108.800 0.002 0.000 2.574 73 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.295 73 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.295 73 G C 0.486 175.339 174.900 -0.078 0.000 1.300 73 G CA 0.652 45.729 45.100 -0.039 0.000 0.944 73 G HN 0.661 nan 8.290 nan 0.000 0.551 74 K N -0.780 119.507 120.400 -0.190 0.000 2.218 74 K HA -0.098 4.222 4.320 -0.001 0.000 0.205 74 K C 2.269 178.714 176.600 -0.258 0.000 1.046 74 K CA 1.817 57.866 56.287 -0.397 0.000 0.933 74 K CB -0.148 31.798 32.500 -0.923 0.000 0.728 74 K HN 0.367 nan 8.250 nan 0.000 0.454 75 F N 2.516 122.354 119.950 -0.188 0.000 2.146 75 F HA -0.143 4.383 4.527 -0.001 0.000 0.298 75 F C 2.351 178.146 175.800 -0.009 0.000 1.096 75 F CA 1.347 59.348 58.000 0.002 0.000 1.275 75 F CB -0.140 38.874 39.000 0.023 0.000 1.008 75 F HN 0.032 nan 8.300 nan 0.000 0.480 76 E N 0.572 120.720 120.200 -0.086 0.000 2.031 76 E HA -0.253 4.096 4.350 -0.001 0.000 0.193 76 E C 2.213 178.713 176.600 -0.167 0.000 0.994 76 E CA 1.454 57.754 56.400 -0.167 0.000 0.800 76 E CB -0.147 29.521 29.700 -0.054 0.000 0.752 76 E HN 0.415 nan 8.360 nan 0.000 0.447 77 K N 0.269 120.608 120.400 -0.102 0.000 2.113 77 K HA -0.195 4.124 4.320 -0.001 0.000 0.208 77 K C 2.255 178.831 176.600 -0.040 0.000 1.047 77 K CA 1.250 57.505 56.287 -0.054 0.000 0.928 77 K CB -0.211 32.266 32.500 -0.039 0.000 0.716 77 K HN 0.116 nan 8.250 nan 0.000 0.446 78 L N 0.986 122.176 121.223 -0.056 0.000 2.027 78 L HA -0.127 4.213 4.340 -0.001 0.000 0.206 78 L C 1.889 178.664 176.870 -0.158 0.000 1.074 78 L CA 1.519 56.343 54.840 -0.026 0.000 0.745 78 L CB -0.278 41.842 42.059 0.102 0.000 0.898 78 L HN 0.092 nan 8.230 nan 0.000 0.433 79 I N -0.863 119.520 120.570 -0.310 0.000 2.286 79 I HA -0.222 3.947 4.170 -0.001 0.000 0.248 79 I C 2.588 178.563 176.117 -0.235 0.000 1.115 79 I CA 1.100 62.197 61.300 -0.337 0.000 1.392 79 I CB -1.023 36.669 38.000 -0.512 0.000 1.065 79 I HN 0.122 nan 8.210 nan 0.000 0.418 80 V N 1.194 120.991 119.914 -0.195 0.000 2.343 80 V HA -0.236 3.883 4.120 -0.001 0.000 0.247 80 V C 2.752 178.746 176.094 -0.166 0.000 1.051 80 V CA 1.744 63.950 62.300 -0.156 0.000 1.036 80 V CB -0.851 30.908 31.823 -0.106 0.000 0.654 80 V HN 0.455 nan 8.190 nan 0.000 0.451 81 A N -0.692 122.047 122.820 -0.134 0.000 1.930 81 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 81 A C 2.057 179.421 177.584 -0.367 0.000 1.175 81 A CA 1.427 53.356 52.037 -0.180 0.000 0.627 81 A CB -0.468 18.501 19.000 -0.051 0.000 0.815 81 A HN 0.411 nan 8.150 nan 0.000 0.443 82 L N -1.016 120.045 121.223 -0.269 0.000 2.201 82 L HA -0.009 4.331 4.340 -0.001 0.000 0.212 82 L C 2.155 178.892 176.870 -0.221 0.000 1.105 82 L CA 1.384 56.073 54.840 -0.251 0.000 0.775 82 L CB -0.622 41.319 42.059 -0.196 0.000 0.913 82 L HN 0.302 nan 8.230 nan 0.000 0.440 83 M N -1.284 118.193 119.600 -0.206 0.000 2.514 83 M HA 0.038 4.518 4.480 -0.001 0.000 0.258 83 M C 0.577 176.782 176.300 -0.160 0.000 1.119 83 M CA 0.310 55.509 55.300 -0.168 0.000 1.111 83 M CB -0.458 32.047 32.600 -0.158 0.000 1.390 83 M HN -0.075 nan 8.290 nan 0.000 0.475 84 K N 1.792 122.075 120.400 -0.196 0.000 2.451 84 K HA 0.170 4.490 4.320 -0.001 0.000 0.280 84 K C -2.332 174.208 176.600 -0.099 0.000 1.020 84 K CA -1.451 54.744 56.287 -0.154 0.000 1.008 84 K CB -0.328 32.092 32.500 -0.134 0.000 0.917 84 K HN 0.032 nan 8.250 nan 0.000 0.478 85 P HA 0.041 nan 4.420 nan 0.000 0.266 85 P C 0.519 177.830 177.300 0.018 0.000 1.195 85 P CA 0.163 63.249 63.100 -0.023 0.000 0.768 85 P CB 0.608 32.303 31.700 -0.008 0.000 0.838 86 S N 2.873 118.578 115.700 0.009 0.000 2.365 86 S HA -0.236 4.234 4.470 -0.001 0.000 0.225 86 S C 1.603 176.262 174.600 0.098 0.000 1.039 86 S CA 1.663 59.891 58.200 0.046 0.000 1.033 86 S CB -0.596 62.617 63.200 0.021 0.000 0.887 86 S HN 0.614 nan 8.310 nan 0.000 0.447 87 R N 0.358 120.902 120.500 0.072 0.000 2.357 87 R HA 0.079 4.419 4.340 -0.001 0.000 0.202 87 R C 1.163 177.528 176.300 0.109 0.000 1.047 87 R CA 0.861 57.011 56.100 0.082 0.000 1.034 87 R CB -0.162 30.171 30.300 0.055 0.000 0.875 87 R HN 0.282 nan 8.270 nan 0.000 0.473 88 L N -1.440 119.861 121.223 0.130 0.000 2.717 88 L HA 0.151 4.491 4.340 -0.001 0.000 0.239 88 L C 1.540 178.563 176.870 0.256 0.000 1.086 88 L CA 0.266 55.202 54.840 0.160 0.000 0.897 88 L CB -0.354 41.762 42.059 0.095 0.000 1.214 88 L HN -0.000 nan 8.230 nan 0.000 0.508 89 Y N 1.271 121.633 120.300 0.103 0.000 2.081 89 Y HA -0.317 4.232 4.550 -0.001 0.000 0.280 89 Y C 2.183 178.224 175.900 0.235 0.000 1.163 89 Y CA 2.135 60.322 58.100 0.144 0.000 1.135 89 Y CB -0.144 38.360 38.460 0.073 0.000 0.970 89 Y HN 0.244 nan 8.280 nan 0.000 0.498 90 D N -0.347 120.113 120.400 0.101 0.000 2.117 90 D HA -0.174 4.466 4.640 -0.001 0.000 0.197 90 D C 2.307 178.659 176.300 0.086 0.000 0.987 90 D CA 1.516 55.525 54.000 0.015 0.000 0.829 90 D CB -0.700 40.149 40.800 0.081 0.000 0.961 90 D HN 0.444 nan 8.370 nan 0.000 0.460 91 A N 0.255 123.203 122.820 0.213 0.000 1.908 91 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 91 A C 2.212 180.022 177.584 0.376 0.000 1.181 91 A CA 1.529 53.790 52.037 0.374 0.000 0.627 91 A CB -1.123 18.146 19.000 0.449 0.000 0.818 91 A HN 0.391 nan 8.150 nan 0.000 0.445 92 Y N 0.599 121.016 120.300 0.195 0.000 2.181 92 Y HA -0.189 4.361 4.550 -0.001 0.000 0.288 92 Y C 2.281 178.188 175.900 0.012 0.000 1.146 92 Y CA 2.164 60.355 58.100 0.151 0.000 1.164 92 Y CB -0.096 38.420 38.460 0.093 0.000 0.982 92 Y HN 0.306 nan 8.280 nan 0.000 0.515 93 E N -0.015 120.052 120.200 -0.223 0.000 2.072 93 E HA -0.146 4.204 4.350 -0.001 0.000 0.191 93 E C 2.189 178.711 176.600 -0.130 0.000 0.985 93 E CA 0.817 57.032 56.400 -0.309 0.000 0.801 93 E CB -0.404 29.104 29.700 -0.320 0.000 0.750 93 E HN 0.394 nan 8.360 nan 0.000 0.452 94 L N 1.360 122.562 121.223 -0.035 0.000 2.017 94 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 94 L C 2.391 179.284 176.870 0.037 0.000 1.073 94 L CA 1.627 56.475 54.840 0.013 0.000 0.745 94 L CB -1.119 40.965 42.059 0.041 0.000 0.894 94 L HN 0.045 nan 8.230 nan 0.000 0.432 95 K N -0.855 119.588 120.400 0.072 0.000 2.074 95 K HA -0.223 4.096 4.320 -0.001 0.000 0.209 95 K C 2.056 178.535 176.600 -0.202 0.000 1.048 95 K CA 1.659 57.881 56.287 -0.109 0.000 0.926 95 K CB -0.229 31.850 32.500 -0.701 0.000 0.713 95 K HN 0.390 nan 8.250 nan 0.000 0.444 96 H N -1.202 117.683 119.070 -0.308 0.000 2.529 96 H HA 0.229 4.784 4.556 -0.001 0.000 0.277 96 H C 1.456 176.703 175.328 -0.135 0.000 0.999 96 H CA 0.973 56.866 56.048 -0.259 0.000 1.256 96 H CB 0.135 29.666 29.762 -0.385 0.000 1.402 96 H HN 0.352 nan 8.280 nan 0.000 0.566 97 A N 0.034 122.855 122.820 0.001 0.000 1.975 97 A HA 0.046 4.365 4.320 -0.001 0.000 0.215 97 A C 1.994 179.573 177.584 -0.008 0.000 1.170 97 A CA 0.582 52.628 52.037 0.016 0.000 0.656 97 A CB -0.261 18.751 19.000 0.021 0.000 0.821 97 A HN 0.328 nan 8.150 nan 0.000 0.449 98 L N -0.889 120.316 121.223 -0.030 0.000 2.341 98 L HA 0.054 4.394 4.340 -0.001 0.000 0.214 98 L C 0.567 177.403 176.870 -0.057 0.000 1.115 98 L CA 0.229 55.051 54.840 -0.031 0.000 0.820 98 L CB -0.158 41.889 42.059 -0.021 0.000 0.944 98 L HN 0.040 nan 8.230 nan 0.000 0.452 99 K N 0.526 120.862 120.400 -0.106 0.000 2.219 99 K HA 0.480 4.799 4.320 -0.001 0.000 0.258 99 K C 0.425 176.970 176.600 -0.092 0.000 1.008 99 K CA 0.718 56.923 56.287 -0.137 0.000 0.928 99 K CB 0.073 32.415 32.500 -0.262 0.000 0.983 99 K HN 0.170 nan 8.250 nan 0.000 0.484 100 G N -0.207 108.543 108.800 -0.084 0.000 2.756 100 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.678 100 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.678 100 G C 0.697 175.572 174.900 -0.040 0.000 1.349 100 G CA -0.000 45.066 45.100 -0.057 0.000 0.847 100 G HN 0.602 nan 8.290 nan 0.000 0.548 101 A N 0.260 123.062 122.820 -0.031 0.000 1.851 101 A HA 0.403 4.723 4.320 -0.001 0.000 0.216 101 A C 2.310 179.883 177.584 -0.019 0.000 1.195 101 A CA 2.819 54.842 52.037 -0.023 0.000 0.622 101 A CB -0.995 17.994 19.000 -0.019 0.000 0.831 101 A HN 2.554 nan 8.150 nan 0.000 0.444 102 G N -1.985 106.805 108.800 -0.018 0.000 2.651 102 G HA2 0.456 4.415 3.960 -0.001 0.000 0.260 102 G HA3 0.456 4.415 3.960 -0.001 0.000 0.260 102 G C -0.463 174.432 174.900 -0.009 0.000 1.216 102 G CA 0.453 45.546 45.100 -0.012 0.000 0.913 102 G HN 0.332 nan 8.290 nan 0.000 0.535 103 T N 0.153 114.708 114.554 0.002 0.000 2.881 103 T HA 0.260 4.610 4.350 -0.001 0.000 0.290 103 T C -1.054 173.660 174.700 0.024 0.000 1.000 103 T CA -0.416 61.692 62.100 0.014 0.000 0.978 103 T CB 1.787 70.673 68.868 0.030 0.000 0.997 103 T HN 0.417 nan 8.240 nan 0.000 0.443 104 D N 2.359 122.778 120.400 0.031 0.000 2.508 104 D HA 0.172 4.811 4.640 -0.001 0.000 0.224 104 D C 1.073 177.408 176.300 0.060 0.000 1.171 104 D CA -0.191 53.835 54.000 0.043 0.000 1.006 104 D CB 0.633 41.468 40.800 0.059 0.000 1.073 104 D HN 0.500 nan 8.370 nan 0.000 0.513 105 E N 1.658 121.895 120.200 0.062 0.000 2.160 105 E HA -0.210 4.140 4.350 -0.001 0.000 0.195 105 E C 1.755 178.423 176.600 0.114 0.000 0.991 105 E CA 0.884 57.355 56.400 0.118 0.000 0.810 105 E CB 0.204 29.901 29.700 -0.005 0.000 0.742 105 E HN 0.369 nan 8.360 nan 0.000 0.466 106 K N 0.565 121.001 120.400 0.061 0.000 2.063 106 K HA -0.182 4.137 4.320 -0.001 0.000 0.208 106 K C 1.882 178.525 176.600 0.073 0.000 1.048 106 K CA 1.472 57.797 56.287 0.063 0.000 0.928 106 K CB 0.003 32.529 32.500 0.043 0.000 0.713 106 K HN 0.043 nan 8.250 nan 0.000 0.442 107 V N 1.762 121.708 119.914 0.053 0.000 2.379 107 V HA -0.223 3.896 4.120 -0.001 0.000 0.245 107 V C 2.387 178.506 176.094 0.043 0.000 1.044 107 V CA 1.386 63.701 62.300 0.025 0.000 1.036 107 V CB -0.368 31.455 31.823 0.001 0.000 0.664 107 V HN 0.287 nan 8.190 nan 0.000 0.453 108 L N -0.229 121.032 121.223 0.063 0.000 1.989 108 L HA -0.192 4.147 4.340 -0.001 0.000 0.211 108 L C 2.687 179.598 176.870 0.068 0.000 1.071 108 L CA 2.125 56.995 54.840 0.050 0.000 0.749 108 L CB -1.256 40.843 42.059 0.066 0.000 0.890 108 L HN 0.324 nan 8.230 nan 0.000 0.431 109 T N -0.833 113.806 114.554 0.142 0.000 2.652 109 T HA -0.276 4.073 4.350 -0.001 0.000 0.267 109 T C 1.796 176.579 174.700 0.139 0.000 1.039 109 T CA 1.814 64.008 62.100 0.157 0.000 1.153 109 T CB -0.238 68.759 68.868 0.215 0.000 0.863 109 T HN 0.400 nan 8.240 nan 0.000 0.428 110 E N 0.355 120.655 120.200 0.165 0.000 2.058 110 E HA -0.148 4.202 4.350 -0.001 0.000 0.194 110 E C 2.162 178.875 176.600 0.188 0.000 0.997 110 E CA 1.226 57.764 56.400 0.229 0.000 0.801 110 E CB -0.208 29.581 29.700 0.149 0.000 0.746 110 E HN 0.517 nan 8.360 nan 0.000 0.450 111 I N 0.671 121.302 120.570 0.101 0.000 2.277 111 I HA -0.208 3.961 4.170 -0.001 0.000 0.243 111 I C 2.415 178.567 176.117 0.059 0.000 1.094 111 I CA 0.665 62.009 61.300 0.074 0.000 1.393 111 I CB -0.115 37.904 38.000 0.031 0.000 1.078 111 I HN 0.152 nan 8.210 nan 0.000 0.417 112 I N 0.844 121.432 120.570 0.030 0.000 2.394 112 I HA -0.242 3.928 4.170 -0.001 0.000 0.251 112 I C 2.694 178.814 176.117 0.006 0.000 1.136 112 I CA 1.250 62.550 61.300 0.001 0.000 1.425 112 I CB -0.520 37.457 38.000 -0.039 0.000 1.079 112 I HN 0.185 nan 8.210 nan 0.000 0.425 113 A N 0.726 123.555 122.820 0.015 0.000 1.930 113 A HA -0.128 4.191 4.320 -0.001 0.000 0.215 113 A C 2.388 179.964 177.584 -0.013 0.000 1.176 113 A CA 1.626 53.648 52.037 -0.025 0.000 0.632 113 A CB -0.484 18.465 19.000 -0.085 0.000 0.819 113 A HN 0.490 nan 8.150 nan 0.000 0.445 114 S N -1.403 114.341 115.700 0.073 0.000 2.548 114 S HA 0.255 4.725 4.470 -0.001 0.000 0.215 114 S C 0.678 175.343 174.600 0.108 0.000 0.976 114 S CA -0.324 57.958 58.200 0.136 0.000 0.908 114 S CB -0.006 63.385 63.200 0.319 0.000 0.781 114 S HN 0.280 nan 8.310 nan 0.000 0.519 115 R N 3.252 123.798 120.500 0.077 0.000 2.404 115 R HA 0.480 4.820 4.340 -0.001 0.000 0.291 115 R C 0.479 176.808 176.300 0.048 0.000 1.025 115 R CA -0.191 55.949 56.100 0.065 0.000 0.991 115 R CB 0.897 31.232 30.300 0.057 0.000 1.053 115 R HN 0.453 nan 8.270 nan 0.000 0.479 116 T N 0.084 114.667 114.554 0.048 0.000 2.813 116 T HA 0.188 4.538 4.350 -0.001 0.000 0.297 116 T C -1.674 173.043 174.700 0.028 0.000 1.036 116 T CA -1.396 60.726 62.100 0.037 0.000 1.044 116 T CB 0.756 69.647 68.868 0.038 0.000 0.993 116 T HN 0.288 nan 8.240 nan 0.000 0.535 117 P HA -0.054 nan 4.420 nan 0.000 0.215 117 P C 1.339 178.651 177.300 0.019 0.000 1.153 117 P CA 0.980 64.089 63.100 0.015 0.000 0.853 117 P CB 0.032 31.738 31.700 0.010 0.000 0.788 118 E N -0.155 120.059 120.200 0.023 0.000 2.085 118 E HA -0.196 4.154 4.350 -0.001 0.000 0.194 118 E C 1.962 178.581 176.600 0.032 0.000 0.994 118 E CA 1.273 57.688 56.400 0.026 0.000 0.801 118 E CB -0.637 29.079 29.700 0.027 0.000 0.743 118 E HN 0.418 nan 8.360 nan 0.000 0.453 119 E N -0.369 119.854 120.200 0.037 0.000 2.107 119 E HA -0.132 4.218 4.350 -0.001 0.000 0.191 119 E C 1.694 178.320 176.600 0.044 0.000 0.982 119 E CA 0.427 56.854 56.400 0.046 0.000 0.809 119 E CB 0.033 29.765 29.700 0.053 0.000 0.756 119 E HN 0.111 nan 8.360 nan 0.000 0.459 120 L N 0.927 122.169 121.223 0.032 0.000 2.093 120 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 120 L C 2.219 179.102 176.870 0.022 0.000 1.085 120 L CA 1.465 56.318 54.840 0.021 0.000 0.755 120 L CB -0.834 41.229 42.059 0.006 0.000 0.904 120 L HN 0.062 nan 8.230 nan 0.000 0.435 121 R N -0.824 119.690 120.500 0.024 0.000 2.070 121 R HA -0.146 4.193 4.340 -0.001 0.000 0.233 121 R C 2.225 178.548 176.300 0.039 0.000 1.137 121 R CA 1.498 57.613 56.100 0.026 0.000 0.945 121 R CB -0.331 29.983 30.300 0.023 0.000 0.845 121 R HN 0.361 nan 8.270 nan 0.000 0.430 122 A N 1.110 123.957 122.820 0.045 0.000 1.877 122 A HA -0.157 4.163 4.320 -0.001 0.000 0.216 122 A C 2.148 179.778 177.584 0.077 0.000 1.186 122 A CA 1.300 53.371 52.037 0.056 0.000 0.620 122 A CB -0.551 18.483 19.000 0.055 0.000 0.822 122 A HN 0.226 nan 8.150 nan 0.000 0.443 123 I N -0.431 120.187 120.570 0.079 0.000 2.264 123 I HA -0.300 3.869 4.170 -0.001 0.000 0.248 123 I C 2.459 178.654 176.117 0.131 0.000 1.111 123 I CA 1.599 62.964 61.300 0.108 0.000 1.382 123 I CB -0.241 37.809 38.000 0.082 0.000 1.060 123 I HN 0.316 nan 8.210 nan 0.000 0.418 124 K N 0.274 120.722 120.400 0.080 0.000 2.057 124 K HA -0.224 4.096 4.320 -0.001 0.000 0.206 124 K C 2.159 178.838 176.600 0.131 0.000 1.050 124 K CA 1.264 57.597 56.287 0.076 0.000 0.935 124 K CB -0.255 32.259 32.500 0.024 0.000 0.715 124 K HN 0.439 nan 8.250 nan 0.000 0.439 125 Q N 1.303 121.164 119.800 0.101 0.000 2.020 125 Q HA -0.154 4.186 4.340 -0.001 0.000 0.202 125 Q C 2.055 178.121 176.000 0.110 0.000 0.982 125 Q CA 1.784 57.642 55.803 0.091 0.000 0.838 125 Q CB -0.216 28.560 28.738 0.062 0.000 0.899 125 Q HN 0.215 nan 8.270 nan 0.000 0.423 126 A N 0.374 123.266 122.820 0.120 0.000 1.908 126 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 126 A C 2.022 179.695 177.584 0.149 0.000 1.181 126 A CA 1.490 53.592 52.037 0.109 0.000 0.627 126 A CB -1.249 17.823 19.000 0.120 0.000 0.818 126 A HN 0.651 nan 8.150 nan 0.000 0.445 127 Y N 0.299 120.673 120.300 0.124 0.000 2.097 127 Y HA -0.254 4.295 4.550 -0.001 0.000 0.282 127 Y C 2.467 178.484 175.900 0.195 0.000 1.152 127 Y CA 2.462 60.704 58.100 0.236 0.000 1.136 127 Y CB -0.269 38.305 38.460 0.190 0.000 0.975 127 Y HN 0.501 nan 8.280 nan 0.000 0.498 128 E N 0.062 120.470 120.200 0.346 0.000 2.051 128 E HA -0.284 4.065 4.350 -0.001 0.000 0.192 128 E C 1.990 178.630 176.600 0.067 0.000 0.991 128 E CA 1.562 58.090 56.400 0.214 0.000 0.799 128 E CB -0.199 29.605 29.700 0.173 0.000 0.748 128 E HN 0.813 nan 8.360 nan 0.000 0.449 129 E N -0.401 119.817 120.200 0.030 0.000 2.418 129 E HA -0.138 4.211 4.350 -0.001 0.000 0.197 129 E C 1.691 178.224 176.600 -0.112 0.000 1.026 129 E CA 0.639 57.025 56.400 -0.024 0.000 0.862 129 E CB 0.179 29.873 29.700 -0.010 0.000 0.799 129 E HN 0.114 nan 8.360 nan 0.000 0.518 130 E N -0.015 120.051 120.200 -0.223 0.000 2.162 130 E HA 0.007 4.356 4.350 -0.001 0.000 0.193 130 E C 0.767 176.960 176.600 -0.678 0.000 0.953 130 E CA 0.719 56.814 56.400 -0.508 0.000 0.849 130 E CB 0.139 29.376 29.700 -0.772 0.000 0.810 130 E HN 0.437 nan 8.360 nan 0.000 0.470 131 Y N -0.603 119.588 120.300 -0.182 0.000 2.467 131 Y HA 0.324 4.873 4.550 -0.001 0.000 0.250 131 Y C 1.386 177.216 175.900 -0.117 0.000 1.155 131 Y CA 0.279 58.252 58.100 -0.211 0.000 1.249 131 Y CB 0.764 38.945 38.460 -0.464 0.000 1.146 131 Y HN 0.088 nan 8.280 nan 0.000 0.524 132 G N 0.683 109.497 108.800 0.023 0.000 2.203 132 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.263 132 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.263 132 G C 0.061 175.013 174.900 0.087 0.000 1.012 132 G CA 0.664 45.791 45.100 0.046 0.000 0.749 132 G HN 0.288 nan 8.290 nan 0.000 0.512 133 S N -0.769 115.019 115.700 0.146 0.000 2.632 133 S HA 0.583 5.052 4.470 -0.001 0.000 0.289 133 S C -0.279 174.505 174.600 0.306 0.000 1.115 133 S CA -0.802 57.522 58.200 0.205 0.000 0.889 133 S CB 1.697 65.043 63.200 0.244 0.000 1.116 133 S HN 0.433 nan 8.310 nan 0.000 0.486 134 N N 1.632 120.457 118.700 0.208 0.000 2.434 134 N HA 0.128 4.867 4.740 -0.001 0.000 0.272 134 N C 0.761 176.300 175.510 0.047 0.000 1.040 134 N CA -0.391 52.742 53.050 0.139 0.000 0.956 134 N CB 1.057 39.581 38.487 0.061 0.000 1.108 134 N HN 0.497 nan 8.380 nan 0.000 0.481 135 L N 4.947 126.083 121.223 -0.145 0.000 2.013 135 L HA -0.154 4.185 4.340 -0.001 0.000 0.212 135 L C 2.201 178.899 176.870 -0.288 0.000 1.073 135 L CA 1.949 56.444 54.840 -0.577 0.000 0.753 135 L CB -0.854 40.818 42.059 -0.645 0.000 0.890 135 L HN 0.761 nan 8.230 nan 0.000 0.432 136 E N -0.872 119.232 120.200 -0.160 0.000 2.058 136 E HA -0.269 4.080 4.350 -0.001 0.000 0.194 136 E C 1.764 178.315 176.600 -0.082 0.000 0.997 136 E CA 1.615 57.949 56.400 -0.111 0.000 0.801 136 E CB -0.077 29.580 29.700 -0.072 0.000 0.746 136 E HN 0.548 nan 8.360 nan 0.000 0.450 137 D N 0.746 121.116 120.400 -0.049 0.000 2.123 137 D HA -0.168 4.471 4.640 -0.001 0.000 0.196 137 D C 1.573 177.858 176.300 -0.026 0.000 0.992 137 D CA 1.209 55.194 54.000 -0.025 0.000 0.833 137 D CB -0.367 40.435 40.800 0.005 0.000 0.954 137 D HN 0.246 nan 8.370 nan 0.000 0.455 138 D N -0.239 120.142 120.400 -0.031 0.000 2.117 138 D HA -0.080 4.559 4.640 -0.001 0.000 0.198 138 D C 2.303 178.573 176.300 -0.050 0.000 0.982 138 D CA 0.355 54.343 54.000 -0.020 0.000 0.828 138 D CB -0.272 40.535 40.800 0.011 0.000 0.967 138 D HN 0.056 nan 8.370 nan 0.000 0.464 139 V N 0.673 120.531 119.914 -0.093 0.000 2.261 139 V HA -0.211 3.909 4.120 -0.001 0.000 0.246 139 V C 2.679 178.732 176.094 -0.070 0.000 1.047 139 V CA 1.068 63.311 62.300 -0.094 0.000 1.015 139 V CB -0.448 31.294 31.823 -0.136 0.000 0.642 139 V HN 0.047 nan 8.190 nan 0.000 0.446 140 V N 0.897 120.770 119.914 -0.068 0.000 2.324 140 V HA -0.247 3.873 4.120 -0.001 0.000 0.250 140 V C 2.601 178.675 176.094 -0.034 0.000 1.060 140 V CA 2.316 64.584 62.300 -0.054 0.000 1.042 140 V CB -1.407 30.387 31.823 -0.049 0.000 0.650 140 V HN 0.641 nan 8.190 nan 0.000 0.450 141 G N -1.170 107.613 108.800 -0.028 0.000 2.471 141 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.219 141 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.219 141 G C 1.149 176.042 174.900 -0.011 0.000 1.125 141 G CA 0.896 45.986 45.100 -0.017 0.000 0.775 141 G HN 0.515 nan 8.290 nan 0.000 0.548 142 D N -0.486 119.908 120.400 -0.010 0.000 2.369 142 D HA 0.111 4.750 4.640 -0.001 0.000 0.211 142 D C 1.232 177.549 176.300 0.029 0.000 1.077 142 D CA 0.586 54.588 54.000 0.004 0.000 0.842 142 D CB 0.791 41.592 40.800 0.002 0.000 0.947 142 D HN 0.426 nan 8.370 nan 0.000 0.509 143 T N -2.236 112.335 114.554 0.028 0.000 2.907 143 T HA 0.747 5.096 4.350 -0.001 0.000 0.290 143 T C -0.261 174.470 174.700 0.051 0.000 1.066 143 T CA -0.751 61.398 62.100 0.082 0.000 1.012 143 T CB 2.986 71.903 68.868 0.082 0.000 1.184 143 T HN -0.260 nan 8.240 nan 0.000 0.522 144 K N -0.621 119.833 120.400 0.090 0.000 2.469 144 K HA 0.753 5.073 4.320 -0.001 0.000 0.268 144 K C 0.593 177.218 176.600 0.042 0.000 1.027 144 K CA -0.542 55.765 56.287 0.034 0.000 0.893 144 K CB 1.204 33.712 32.500 0.015 0.000 1.460 144 K HN 1.154 nan 8.250 nan 0.000 0.449 145 G N 0.312 109.091 108.800 -0.035 0.000 2.574 145 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.282 145 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.282 145 G C 0.267 175.095 174.900 -0.120 0.000 1.257 145 G CA 0.688 45.735 45.100 -0.089 0.000 0.956 145 G HN 0.593 nan 8.290 nan 0.000 0.560 146 Y N -0.660 119.664 120.300 0.040 0.000 2.457 146 Y HA 0.113 4.663 4.550 -0.001 0.000 0.292 146 Y C 2.493 178.434 175.900 0.068 0.000 1.125 146 Y CA 1.763 59.884 58.100 0.035 0.000 1.254 146 Y CB -0.414 38.057 38.460 0.018 0.000 1.012 146 Y HN 0.564 nan 8.280 nan 0.000 0.555 147 Y N 1.227 121.582 120.300 0.092 0.000 2.145 147 Y HA -0.302 4.248 4.550 -0.001 0.000 0.286 147 Y C 2.595 178.506 175.900 0.018 0.000 1.145 147 Y CA 2.145 60.270 58.100 0.042 0.000 1.148 147 Y CB -0.695 37.774 38.460 0.015 0.000 0.981 147 Y HN 0.199 nan 8.280 nan 0.000 0.507 148 Q N 0.090 119.857 119.800 -0.055 0.000 2.096 148 Q HA -0.274 4.065 4.340 -0.001 0.000 0.204 148 Q C 2.325 178.243 176.000 -0.136 0.000 0.982 148 Q CA 1.893 57.599 55.803 -0.162 0.000 0.850 148 Q CB -0.170 28.528 28.738 -0.066 0.000 0.901 148 Q HN 0.399 nan 8.270 nan 0.000 0.422 149 R N -0.201 120.258 120.500 -0.068 0.000 2.081 149 R HA -0.138 4.202 4.340 -0.001 0.000 0.235 149 R C 2.241 178.528 176.300 -0.022 0.000 1.131 149 R CA 1.880 57.959 56.100 -0.035 0.000 0.960 149 R CB -0.331 29.974 30.300 0.008 0.000 0.856 149 R HN 0.304 nan 8.270 nan 0.000 0.436 150 M N 0.011 119.606 119.600 -0.008 0.000 2.159 150 M HA -0.067 4.413 4.480 -0.001 0.000 0.263 150 M C 1.581 177.830 176.300 -0.086 0.000 1.063 150 M CA 1.635 56.926 55.300 -0.015 0.000 1.110 150 M CB -0.193 32.417 32.600 0.017 0.000 1.374 150 M HN 0.160 nan 8.290 nan 0.000 0.411 151 L N -1.475 119.636 121.223 -0.187 0.000 2.056 151 L HA -0.186 4.153 4.340 -0.001 0.000 0.207 151 L C 2.252 179.042 176.870 -0.133 0.000 1.078 151 L CA 0.871 55.586 54.840 -0.210 0.000 0.749 151 L CB -0.791 41.059 42.059 -0.349 0.000 0.901 151 L HN 0.117 nan 8.230 nan 0.000 0.433 152 V N -0.755 119.090 119.914 -0.116 0.000 2.407 152 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 152 V C 2.427 178.488 176.094 -0.055 0.000 1.055 152 V CA 1.334 63.585 62.300 -0.082 0.000 1.049 152 V CB -0.127 31.654 31.823 -0.070 0.000 0.662 152 V HN 0.188 nan 8.190 nan 0.000 0.455 153 V N -0.499 119.391 119.914 -0.041 0.000 2.295 153 V HA -0.239 3.881 4.120 -0.001 0.000 0.246 153 V C 2.377 178.456 176.094 -0.025 0.000 1.049 153 V CA 1.683 63.970 62.300 -0.021 0.000 1.024 153 V CB -0.506 31.316 31.823 -0.002 0.000 0.648 153 V HN 0.376 nan 8.190 nan 0.000 0.447 154 L N -0.809 120.393 121.223 -0.035 0.000 2.046 154 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 154 L C 2.185 179.034 176.870 -0.034 0.000 1.077 154 L CA 1.690 56.511 54.840 -0.031 0.000 0.747 154 L CB -1.019 41.015 42.059 -0.041 0.000 0.896 154 L HN 0.246 nan 8.230 nan 0.000 0.432 155 L N -0.722 120.470 121.223 -0.051 0.000 2.353 155 L HA -0.196 4.143 4.340 -0.001 0.000 0.220 155 L C 2.277 179.126 176.870 -0.036 0.000 1.133 155 L CA 0.412 55.221 54.840 -0.052 0.000 0.798 155 L CB -0.326 41.687 42.059 -0.076 0.000 0.922 155 L HN 0.374 nan 8.230 nan 0.000 0.445 156 Q N -0.060 119.723 119.800 -0.029 0.000 2.369 156 Q HA 0.008 4.348 4.340 -0.001 0.000 0.206 156 Q C 1.493 177.485 176.000 -0.013 0.000 0.963 156 Q CA 0.777 56.569 55.803 -0.020 0.000 0.894 156 Q CB -0.243 28.485 28.738 -0.017 0.000 0.965 156 Q HN 0.413 nan 8.270 nan 0.000 0.475 157 A N 1.576 124.389 122.820 -0.012 0.000 2.748 157 A HA -0.210 4.109 4.320 -0.001 0.000 0.297 157 A C 0.438 178.020 177.584 -0.004 0.000 1.508 157 A CA 0.899 52.934 52.037 -0.005 0.000 0.799 157 A CB -1.982 17.018 19.000 -0.000 0.000 1.011 157 A HN 0.362 nan 8.150 nan 0.000 0.500 158 N N -0.489 118.207 118.700 -0.007 0.000 2.401 158 N HA 0.095 4.834 4.740 -0.001 0.000 0.264 158 N C 0.344 175.848 175.510 -0.010 0.000 1.238 158 N CA -0.151 52.894 53.050 -0.007 0.000 0.889 158 N CB 0.268 38.749 38.487 -0.009 0.000 1.196 158 N HN 0.718 nan 8.380 nan 0.000 0.511 159 R N 0.830 121.325 120.500 -0.008 0.000 2.698 159 R HA -0.019 4.321 4.340 -0.001 0.000 0.266 159 R C -0.434 175.856 176.300 -0.016 0.000 1.026 159 R CA 0.033 56.127 56.100 -0.010 0.000 1.102 159 R CB 0.468 30.765 30.300 -0.005 0.000 0.978 159 R HN 0.063 nan 8.270 nan 0.000 0.436 160 D N 4.490 124.874 120.400 -0.028 0.000 2.423 160 D HA 0.061 4.701 4.640 -0.001 0.000 0.238 160 D C -1.951 174.333 176.300 -0.028 0.000 1.142 160 D CA -0.816 53.161 54.000 -0.038 0.000 0.884 160 D CB 0.628 41.387 40.800 -0.068 0.000 1.199 160 D HN 0.370 nan 8.370 nan 0.000 0.438 161 P HA 0.138 nan 4.420 nan 0.000 0.274 161 P C -0.897 176.393 177.300 -0.016 0.000 1.256 161 P CA -0.426 62.665 63.100 -0.015 0.000 0.795 161 P CB 0.617 32.309 31.700 -0.013 0.000 1.038 162 D N 0.042 120.438 120.400 -0.007 0.000 2.347 162 D HA 0.362 5.001 4.640 -0.001 0.000 0.235 162 D C 0.132 176.431 176.300 -0.002 0.000 1.149 162 D CA 0.336 54.335 54.000 -0.002 0.000 0.850 162 D CB 0.331 41.133 40.800 0.002 0.000 1.061 162 D HN 0.217 nan 8.370 nan 0.000 0.487 163 T N 0.188 114.740 114.554 -0.002 0.000 2.724 163 T HA 0.703 5.053 4.350 -0.001 0.000 0.274 163 T C -0.052 174.652 174.700 0.006 0.000 0.984 163 T CA -0.938 61.161 62.100 -0.002 0.000 1.024 163 T CB 0.895 69.757 68.868 -0.009 0.000 1.320 163 T HN 0.303 nan 8.240 nan 0.000 0.555 164 A N 0.731 123.554 122.820 0.006 0.000 2.540 164 A HA 0.417 4.736 4.320 -0.001 0.000 0.239 164 A C -0.129 177.468 177.584 0.022 0.000 1.061 164 A CA -0.122 51.921 52.037 0.010 0.000 0.758 164 A CB -0.795 18.209 19.000 0.007 0.000 0.991 164 A HN 0.541 nan 8.150 nan 0.000 0.502 165 I N 2.195 122.783 120.570 0.030 0.000 2.496 165 I HA 0.102 4.271 4.170 -0.001 0.000 0.285 165 I C 0.409 176.557 176.117 0.051 0.000 1.080 165 I CA 0.140 61.475 61.300 0.058 0.000 1.404 165 I CB 0.945 38.968 38.000 0.038 0.000 1.403 165 I HN 0.603 nan 8.210 nan 0.000 0.539 166 D N 5.509 125.956 120.400 0.078 0.000 2.412 166 D HA 0.132 4.771 4.640 -0.001 0.000 0.224 166 D C 0.636 176.976 176.300 0.067 0.000 1.093 166 D CA -0.228 53.806 54.000 0.056 0.000 0.850 166 D CB 0.713 41.539 40.800 0.043 0.000 1.046 166 D HN 0.391 nan 8.370 nan 0.000 0.507 167 D N 3.009 123.430 120.400 0.035 0.000 2.149 167 D HA -0.182 4.458 4.640 -0.001 0.000 0.198 167 D C 1.689 178.006 176.300 0.028 0.000 0.990 167 D CA 1.215 55.227 54.000 0.021 0.000 0.839 167 D CB 0.086 40.891 40.800 0.007 0.000 0.948 167 D HN 0.578 nan 8.370 nan 0.000 0.460 168 A N 0.637 123.476 122.820 0.031 0.000 1.972 168 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 168 A C 2.162 179.776 177.584 0.050 0.000 1.169 168 A CA 1.342 53.398 52.037 0.032 0.000 0.635 168 A CB -0.388 18.627 19.000 0.025 0.000 0.810 168 A HN 0.051 nan 8.150 nan 0.000 0.446 169 Q N -0.309 119.537 119.800 0.076 0.000 2.119 169 Q HA -0.048 4.292 4.340 -0.001 0.000 0.201 169 Q C 1.984 178.105 176.000 0.202 0.000 0.972 169 Q CA 1.659 57.539 55.803 0.129 0.000 0.847 169 Q CB -0.530 28.288 28.738 0.134 0.000 0.903 169 Q HN 0.382 nan 8.270 nan 0.000 0.433 170 V N 0.499 120.489 119.914 0.127 0.000 2.358 170 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 170 V C 1.960 178.052 176.094 -0.003 0.000 1.047 170 V CA 1.962 64.236 62.300 -0.043 0.000 1.035 170 V CB -0.423 31.325 31.823 -0.126 0.000 0.658 170 V HN 0.403 nan 8.190 nan 0.000 0.452 171 E N -0.155 120.057 120.200 0.020 0.000 2.077 171 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 171 E C 2.309 178.938 176.600 0.048 0.000 0.989 171 E CA 1.138 57.553 56.400 0.025 0.000 0.800 171 E CB -0.155 29.558 29.700 0.021 0.000 0.746 171 E HN 0.440 nan 8.360 nan 0.000 0.452 172 L N 1.218 122.475 121.223 0.056 0.000 2.012 172 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 172 L C 1.911 178.823 176.870 0.069 0.000 1.073 172 L CA 1.457 56.333 54.840 0.060 0.000 0.748 172 L CB -0.312 41.780 42.059 0.055 0.000 0.891 172 L HN 0.160 nan 8.230 nan 0.000 0.431 173 D N -0.354 120.097 120.400 0.085 0.000 2.144 173 D HA -0.122 4.517 4.640 -0.001 0.000 0.200 173 D C 2.135 178.480 176.300 0.074 0.000 0.978 173 D CA 1.325 55.373 54.000 0.080 0.000 0.833 173 D CB 0.035 40.922 40.800 0.145 0.000 0.961 173 D HN 0.346 nan 8.370 nan 0.000 0.470 174 A N 0.634 123.512 122.820 0.096 0.000 1.902 174 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 174 A C 2.163 179.890 177.584 0.238 0.000 1.181 174 A CA 1.855 54.002 52.037 0.184 0.000 0.623 174 A CB -0.624 18.458 19.000 0.137 0.000 0.818 174 A HN 0.161 nan 8.150 nan 0.000 0.443 175 Q N -0.076 119.823 119.800 0.165 0.000 2.119 175 Q HA 0.007 4.346 4.340 -0.001 0.000 0.201 175 Q C 1.996 178.119 176.000 0.205 0.000 0.972 175 Q CA 2.060 57.991 55.803 0.212 0.000 0.847 175 Q CB -0.609 28.215 28.738 0.142 0.000 0.903 175 Q HN 0.536 nan 8.270 nan 0.000 0.433 176 A N 0.388 123.276 122.820 0.113 0.000 1.883 176 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 176 A C 2.118 179.706 177.584 0.007 0.000 1.186 176 A CA 1.595 53.661 52.037 0.047 0.000 0.624 176 A CB -0.878 18.125 19.000 0.006 0.000 0.822 176 A HN 0.469 nan 8.150 nan 0.000 0.444 177 L N -2.111 119.098 121.223 -0.024 0.000 2.083 177 L HA -0.148 4.192 4.340 -0.001 0.000 0.209 177 L C 2.501 179.469 176.870 0.163 0.000 1.083 177 L CA 1.247 55.957 54.840 -0.217 0.000 0.752 177 L CB -0.544 41.312 42.059 -0.339 0.000 0.899 177 L HN 0.453 nan 8.230 nan 0.000 0.433 178 F N 1.224 121.319 119.950 0.242 0.000 2.102 178 F HA -0.232 4.294 4.527 -0.001 0.000 0.298 178 F C 2.607 178.508 175.800 0.169 0.000 1.105 178 F CA 1.634 59.814 58.000 0.301 0.000 1.239 178 F CB -0.492 38.612 39.000 0.173 0.000 0.991 178 F HN 0.087 nan 8.300 nan 0.000 0.474 179 Q N -0.551 119.299 119.800 0.084 0.000 2.224 179 Q HA -0.062 4.277 4.340 -0.001 0.000 0.203 179 Q C 2.249 178.254 176.000 0.008 0.000 0.970 179 Q CA 1.166 56.943 55.803 -0.043 0.000 0.865 179 Q CB -0.377 28.364 28.738 0.004 0.000 0.922 179 Q HN 0.461 nan 8.270 nan 0.000 0.445 180 A N 0.202 123.052 122.820 0.050 0.000 2.119 180 A HA 0.088 4.408 4.320 -0.001 0.000 0.216 180 A C 1.616 179.344 177.584 0.241 0.000 1.152 180 A CA 1.288 53.383 52.037 0.098 0.000 0.708 180 A CB -0.130 18.876 19.000 0.011 0.000 0.805 180 A HN 0.426 nan 8.150 nan 0.000 0.460 181 G N -1.311 107.649 108.800 0.267 0.000 2.446 181 G HA2 0.181 4.140 3.960 -0.001 0.000 0.202 181 G HA3 0.181 4.140 3.960 -0.001 0.000 0.202 181 G C 1.008 175.980 174.900 0.119 0.000 1.842 181 G CA 0.456 45.721 45.100 0.275 0.000 0.703 181 G HN 0.167 nan 8.290 nan 0.000 0.731 182 E N 0.841 121.123 120.200 0.138 0.000 2.097 182 E HA -0.080 4.269 4.350 -0.001 0.000 0.196 182 E C 2.383 178.940 176.600 -0.072 0.000 1.000 182 E CA 0.813 57.242 56.400 0.048 0.000 0.804 182 E CB -0.261 29.557 29.700 0.197 0.000 0.740 182 E HN 0.373 nan 8.360 nan 0.000 0.454 183 L N 0.297 121.387 121.223 -0.222 0.000 2.591 183 L HA 0.087 4.427 4.340 -0.001 0.000 0.228 183 L C 1.175 178.008 176.870 -0.061 0.000 1.133 183 L CA 0.118 54.829 54.840 -0.215 0.000 0.880 183 L CB -0.007 41.818 42.059 -0.391 0.000 1.033 183 L HN -0.102 nan 8.230 nan 0.000 0.450 184 K N -0.068 120.334 120.400 0.003 0.000 2.164 184 K HA 0.113 4.433 4.320 -0.001 0.000 0.258 184 K C -1.182 175.509 176.600 0.151 0.000 0.951 184 K CA -0.822 55.507 56.287 0.069 0.000 0.844 184 K CB 1.332 33.865 32.500 0.056 0.000 1.099 184 K HN -0.105 nan 8.250 nan 0.000 0.435 185 W N 5.147 126.432 121.300 -0.024 0.000 2.481 185 W HA 0.372 5.031 4.660 -0.001 0.000 0.320 185 W C 0.230 176.738 176.519 -0.019 0.000 1.209 185 W CA 0.993 58.326 57.345 -0.021 0.000 1.400 185 W CB -0.558 28.893 29.460 -0.016 0.000 1.361 185 W HN 0.916 nan 8.180 nan 0.000 0.456 186 G N 3.387 112.098 108.800 -0.149 0.000 2.512 186 G HA2 0.013 3.973 3.960 -0.001 0.000 0.210 186 G HA3 0.013 3.973 3.960 -0.001 0.000 0.210 186 G C -0.791 174.038 174.900 -0.119 0.000 1.295 186 G CA -0.410 44.538 45.100 -0.253 0.000 0.934 186 G HN 0.654 nan 8.290 nan 0.000 0.554 187 T N 0.151 114.625 114.554 -0.134 0.000 2.933 187 T HA 0.540 4.890 4.350 -0.001 0.000 0.305 187 T C -1.387 173.263 174.700 -0.083 0.000 1.092 187 T CA -0.252 61.791 62.100 -0.094 0.000 1.008 187 T CB 2.100 70.851 68.868 -0.194 0.000 1.102 187 T HN 0.720 nan 8.240 nan 0.000 0.469 188 D N 1.616 122.027 120.400 0.019 0.000 2.524 188 D HA 0.256 4.895 4.640 -0.001 0.000 0.222 188 D C 0.827 177.149 176.300 0.036 0.000 1.142 188 D CA -0.416 53.593 54.000 0.014 0.000 0.973 188 D CB 0.711 41.546 40.800 0.059 0.000 1.025 188 D HN 0.438 nan 8.370 nan 0.000 0.519 189 E N 1.297 121.363 120.200 -0.223 0.000 2.110 189 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 189 E C 1.551 178.059 176.600 -0.153 0.000 0.988 189 E CA 0.896 57.085 56.400 -0.353 0.000 0.804 189 E CB 0.078 29.159 29.700 -1.032 0.000 0.745 189 E HN 0.605 nan 8.360 nan 0.000 0.458 190 E N 0.765 120.898 120.200 -0.112 0.000 2.130 190 E HA -0.310 4.039 4.350 -0.001 0.000 0.196 190 E C 1.785 178.431 176.600 0.077 0.000 0.998 190 E CA 1.395 57.844 56.400 0.082 0.000 0.806 190 E CB 0.063 29.841 29.700 0.129 0.000 0.738 190 E HN -0.041 nan 8.360 nan 0.000 0.459 191 K N -0.262 120.179 120.400 0.068 0.000 2.057 191 K HA -0.106 4.214 4.320 -0.001 0.000 0.206 191 K C 1.681 178.281 176.600 -0.000 0.000 1.050 191 K CA 1.347 57.648 56.287 0.023 0.000 0.935 191 K CB -0.367 32.123 32.500 -0.016 0.000 0.715 191 K HN 0.126 nan 8.250 nan 0.000 0.439 192 F N 0.433 120.356 119.950 -0.044 0.000 2.102 192 F HA -0.084 4.443 4.527 -0.001 0.000 0.298 192 F C 1.948 177.738 175.800 -0.016 0.000 1.105 192 F CA 1.240 59.216 58.000 -0.040 0.000 1.239 192 F CB -0.234 38.719 39.000 -0.078 0.000 0.991 192 F HN -0.036 nan 8.300 nan 0.000 0.474 193 I N -0.745 119.933 120.570 0.180 0.000 2.163 193 I HA -0.331 3.838 4.170 -0.001 0.000 0.243 193 I C 2.305 178.468 176.117 0.078 0.000 1.085 193 I CA 1.719 63.089 61.300 0.117 0.000 1.347 193 I CB -0.864 37.209 38.000 0.121 0.000 1.044 193 I HN 0.110 nan 8.210 nan 0.000 0.408 194 T N 1.145 115.736 114.554 0.062 0.000 2.684 194 T HA -0.143 4.207 4.350 -0.001 0.000 0.267 194 T C 1.911 176.625 174.700 0.022 0.000 1.036 194 T CA 1.529 63.649 62.100 0.034 0.000 1.148 194 T CB -0.270 68.612 68.868 0.024 0.000 0.863 194 T HN 0.223 nan 8.240 nan 0.000 0.436 195 I N 0.348 120.927 120.570 0.014 0.000 2.163 195 I HA -0.106 4.063 4.170 -0.001 0.000 0.240 195 I C 2.102 178.245 176.117 0.044 0.000 1.081 195 I CA 0.796 62.103 61.300 0.012 0.000 1.353 195 I CB -0.237 37.745 38.000 -0.029 0.000 1.054 195 I HN 0.150 nan 8.210 nan 0.000 0.407 196 L N 0.524 121.790 121.223 0.071 0.000 2.141 196 L HA -0.051 4.288 4.340 -0.001 0.000 0.209 196 L C 2.413 179.329 176.870 0.075 0.000 1.094 196 L CA 1.838 56.744 54.840 0.111 0.000 0.763 196 L CB -1.680 40.470 42.059 0.151 0.000 0.908 196 L HN 0.235 nan 8.230 nan 0.000 0.437 197 G N -2.359 106.474 108.800 0.055 0.000 2.603 197 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.214 197 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.214 197 G C 1.450 176.360 174.900 0.017 0.000 1.140 197 G CA 1.020 46.140 45.100 0.033 0.000 0.800 197 G HN 0.452 nan 8.290 nan 0.000 0.533 198 T N -2.811 111.750 114.554 0.012 0.000 2.959 198 T HA 0.325 4.674 4.350 -0.001 0.000 0.254 198 T C 0.985 175.673 174.700 -0.020 0.000 1.003 198 T CA -0.504 61.593 62.100 -0.005 0.000 0.950 198 T CB 0.507 69.369 68.868 -0.010 0.000 1.090 198 T HN -0.078 nan 8.240 nan 0.000 0.503 199 R N 3.255 123.746 120.500 -0.015 0.000 2.582 199 R HA 0.442 4.781 4.340 -0.001 0.000 0.271 199 R C 0.833 177.121 176.300 -0.019 0.000 1.078 199 R CA 0.048 56.125 56.100 -0.038 0.000 1.127 199 R CB 0.737 31.053 30.300 0.026 0.000 1.038 199 R HN 0.613 nan 8.270 nan 0.000 0.500 200 S N -0.168 115.513 115.700 -0.032 0.000 2.576 200 S HA 0.005 4.475 4.470 -0.001 0.000 0.272 200 S C 1.505 176.104 174.600 -0.003 0.000 1.352 200 S CA -0.744 57.450 58.200 -0.010 0.000 1.021 200 S CB 0.762 63.956 63.200 -0.010 0.000 0.887 200 S HN 0.308 nan 8.310 nan 0.000 0.542 201 V N 2.516 122.420 119.914 -0.017 0.000 2.343 201 V HA -0.174 3.946 4.120 -0.001 0.000 0.247 201 V C 2.933 178.984 176.094 -0.071 0.000 1.051 201 V CA 2.311 64.584 62.300 -0.045 0.000 1.036 201 V CB -1.482 30.331 31.823 -0.017 0.000 0.654 201 V HN 1.078 nan 8.190 nan 0.000 0.451 202 S N -0.282 115.400 115.700 -0.031 0.000 2.383 202 S HA -0.304 4.166 4.470 -0.001 0.000 0.227 202 S C 1.929 176.497 174.600 -0.053 0.000 1.026 202 S CA 1.802 59.980 58.200 -0.037 0.000 0.981 202 S CB -0.719 62.476 63.200 -0.007 0.000 0.818 202 S HN 0.788 nan 8.310 nan 0.000 0.472 203 H N 1.820 120.821 119.070 -0.115 0.000 2.321 203 H HA 0.134 4.689 4.556 -0.001 0.000 0.300 203 H C 1.893 177.100 175.328 -0.203 0.000 1.087 203 H CA 1.823 57.798 56.048 -0.122 0.000 1.319 203 H CB -0.465 29.241 29.762 -0.093 0.000 1.379 203 H HN 0.320 nan 8.280 nan 0.000 0.501 204 L N -0.134 120.936 121.223 -0.256 0.000 2.131 204 L HA -0.145 4.195 4.340 -0.001 0.000 0.210 204 L C 2.712 178.987 176.870 -0.993 0.000 1.092 204 L CA 1.259 55.736 54.840 -0.606 0.000 0.759 204 L CB -0.326 41.392 42.059 -0.568 0.000 0.903 204 L HN 0.291 nan 8.230 nan 0.000 0.435 205 R N -0.538 119.592 120.500 -0.617 0.000 2.081 205 R HA -0.110 4.229 4.340 -0.001 0.000 0.235 205 R C 2.459 178.607 176.300 -0.253 0.000 1.131 205 R CA 1.049 56.901 56.100 -0.414 0.000 0.960 205 R CB -0.155 30.042 30.300 -0.171 0.000 0.856 205 R HN 0.270 nan 8.270 nan 0.000 0.436 206 R N 0.104 120.452 120.500 -0.254 0.000 2.090 206 R HA -0.040 4.299 4.340 -0.001 0.000 0.228 206 R C 2.251 178.450 176.300 -0.169 0.000 1.110 206 R CA 0.947 56.941 56.100 -0.176 0.000 0.973 206 R CB -0.598 29.589 30.300 -0.189 0.000 0.869 206 R HN 0.136 nan 8.270 nan 0.000 0.440 207 V N 1.096 120.834 119.914 -0.295 0.000 2.407 207 V HA -0.217 3.902 4.120 -0.001 0.000 0.248 207 V C 2.181 178.352 176.094 0.127 0.000 1.055 207 V CA 1.509 63.716 62.300 -0.155 0.000 1.049 207 V CB -0.596 31.084 31.823 -0.238 0.000 0.662 207 V HN 0.051 nan 8.190 nan 0.000 0.455 208 F N 0.665 120.602 119.950 -0.022 0.000 2.171 208 F HA -0.123 4.403 4.527 -0.001 0.000 0.300 208 F C 2.274 178.119 175.800 0.075 0.000 1.090 208 F CA 1.235 59.255 58.000 0.034 0.000 1.293 208 F CB -1.108 37.899 39.000 0.012 0.000 1.013 208 F HN 0.271 nan 8.300 nan 0.000 0.486 209 D N -0.146 120.383 120.400 0.216 0.000 2.103 209 D HA -0.127 4.512 4.640 -0.001 0.000 0.199 209 D C 2.224 178.568 176.300 0.074 0.000 0.978 209 D CA 1.092 55.161 54.000 0.115 0.000 0.829 209 D CB -0.256 40.576 40.800 0.053 0.000 0.981 209 D HN 0.044 nan 8.370 nan 0.000 0.464 210 K N -0.256 120.178 120.400 0.057 0.000 2.097 210 K HA -0.169 4.150 4.320 -0.001 0.000 0.206 210 K C 2.062 178.672 176.600 0.017 0.000 1.049 210 K CA 0.837 57.134 56.287 0.016 0.000 0.933 210 K CB -0.538 31.963 32.500 0.002 0.000 0.717 210 K HN 0.150 nan 8.250 nan 0.000 0.442 211 Y N 0.186 120.479 120.300 -0.011 0.000 2.224 211 Y HA -0.205 4.345 4.550 -0.001 0.000 0.289 211 Y C 2.071 177.932 175.900 -0.066 0.000 1.146 211 Y CA 2.115 60.197 58.100 -0.030 0.000 1.182 211 Y CB -0.248 38.245 38.460 0.054 0.000 0.983 211 Y HN 0.195 nan 8.280 nan 0.000 0.524 212 M N -0.281 119.323 119.600 0.008 0.000 2.086 212 M HA -0.161 4.318 4.480 -0.001 0.000 0.261 212 M C 1.985 178.171 176.300 -0.190 0.000 1.067 212 M CA 2.539 57.798 55.300 -0.068 0.000 1.116 212 M CB -1.003 31.614 32.600 0.030 0.000 1.348 212 M HN 0.121 nan 8.290 nan 0.000 0.407 213 T N 1.069 115.536 114.554 -0.146 0.000 2.684 213 T HA -0.111 4.239 4.350 -0.001 0.000 0.267 213 T C 1.846 176.401 174.700 -0.242 0.000 1.036 213 T CA 2.136 64.141 62.100 -0.158 0.000 1.148 213 T CB -0.504 68.301 68.868 -0.104 0.000 0.863 213 T HN 0.454 nan 8.240 nan 0.000 0.436 214 I N 1.324 121.697 120.570 -0.328 0.000 2.252 214 I HA -0.135 4.034 4.170 -0.001 0.000 0.245 214 I C 2.658 178.356 176.117 -0.698 0.000 1.102 214 I CA 1.458 62.486 61.300 -0.454 0.000 1.385 214 I CB -0.218 37.477 38.000 -0.507 0.000 1.064 214 I HN 0.321 nan 8.210 nan 0.000 0.414 215 S N -0.531 114.644 115.700 -0.874 0.000 2.497 215 S HA 0.240 4.710 4.470 -0.001 0.000 0.218 215 S C 1.716 175.988 174.600 -0.547 0.000 1.023 215 S CA 0.455 58.155 58.200 -0.833 0.000 0.913 215 S CB 0.799 63.433 63.200 -0.944 0.000 0.800 215 S HN 0.548 nan 8.310 nan 0.000 0.505 216 G N 0.402 108.919 108.800 -0.472 0.000 2.179 216 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.260 216 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.260 216 G C -0.171 174.444 174.900 -0.474 0.000 0.977 216 G CA 0.348 45.173 45.100 -0.458 0.000 0.641 216 G HN 0.499 nan 8.290 nan 0.000 0.533 217 F N 0.848 120.726 119.950 -0.120 0.000 2.492 217 F HA 0.658 5.184 4.527 -0.000 0.000 0.327 217 F C 0.549 176.404 175.800 0.092 0.000 1.079 217 F CA -1.149 56.859 58.000 0.013 0.000 0.967 217 F CB 1.408 40.474 39.000 0.109 0.000 1.169 217 F HN -0.099 nan 8.300 nan 0.000 0.472 218 Q N 1.805 121.791 119.800 0.309 0.000 2.306 218 Q HA 0.160 4.500 4.340 -0.001 0.000 0.241 218 Q C 1.290 177.438 176.000 0.246 0.000 0.948 218 Q CA -0.256 55.676 55.803 0.215 0.000 0.886 218 Q CB 1.664 30.460 28.738 0.098 0.000 1.227 218 Q HN 0.779 nan 8.270 nan 0.000 0.457 219 I N 2.375 123.004 120.570 0.099 0.000 2.315 219 I HA -0.300 3.870 4.170 -0.001 0.000 0.251 219 I C 1.429 177.466 176.117 -0.132 0.000 1.125 219 I CA 1.677 62.879 61.300 -0.163 0.000 1.392 219 I CB 0.066 37.743 38.000 -0.537 0.000 1.065 219 I HN 0.632 nan 8.210 nan 0.000 0.424 220 E N 0.406 120.532 120.200 -0.125 0.000 2.110 220 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 220 E C 2.097 178.669 176.600 -0.046 0.000 0.988 220 E CA 1.575 57.918 56.400 -0.096 0.000 0.804 220 E CB -0.190 29.466 29.700 -0.073 0.000 0.745 220 E HN 0.610 nan 8.360 nan 0.000 0.458 221 E N -0.234 119.973 120.200 0.012 0.000 2.072 221 E HA -0.127 4.222 4.350 -0.001 0.000 0.191 221 E C 1.997 178.551 176.600 -0.077 0.000 0.985 221 E CA 1.429 57.834 56.400 0.009 0.000 0.801 221 E CB -0.114 29.657 29.700 0.119 0.000 0.750 221 E HN 0.163 nan 8.360 nan 0.000 0.452 222 T N 1.535 116.063 114.554 -0.043 0.000 2.746 222 T HA -0.110 4.239 4.350 -0.001 0.000 0.267 222 T C 1.988 176.617 174.700 -0.119 0.000 1.039 222 T CA 0.831 62.882 62.100 -0.082 0.000 1.142 222 T CB -0.180 68.768 68.868 0.133 0.000 0.866 222 T HN 0.097 nan 8.240 nan 0.000 0.444 223 I N 1.288 121.785 120.570 -0.122 0.000 2.163 223 I HA -0.206 3.964 4.170 -0.001 0.000 0.243 223 I C 2.486 178.500 176.117 -0.171 0.000 1.085 223 I CA 1.594 62.778 61.300 -0.194 0.000 1.347 223 I CB -0.338 37.566 38.000 -0.160 0.000 1.044 223 I HN 0.235 nan 8.210 nan 0.000 0.408 224 D N 0.693 121.019 120.400 -0.122 0.000 2.178 224 D HA -0.168 4.472 4.640 -0.001 0.000 0.202 224 D C 2.272 178.506 176.300 -0.111 0.000 0.974 224 D CA 1.372 55.311 54.000 -0.103 0.000 0.841 224 D CB 0.105 40.863 40.800 -0.070 0.000 0.953 224 D HN 0.154 nan 8.370 nan 0.000 0.478 225 R N -0.336 120.085 120.500 -0.132 0.000 2.119 225 R HA 0.075 4.414 4.340 -0.001 0.000 0.222 225 R C 1.974 178.193 176.300 -0.135 0.000 1.088 225 R CA 0.868 56.887 56.100 -0.135 0.000 0.984 225 R CB 0.103 30.288 30.300 -0.192 0.000 0.884 225 R HN 0.183 nan 8.270 nan 0.000 0.447 226 E N 0.006 120.104 120.200 -0.171 0.000 2.166 226 E HA -0.011 4.338 4.350 -0.001 0.000 0.192 226 E C 0.943 177.410 176.600 -0.221 0.000 0.967 226 E CA 1.053 57.334 56.400 -0.199 0.000 0.840 226 E CB 0.343 29.877 29.700 -0.276 0.000 0.795 226 E HN 0.313 nan 8.360 nan 0.000 0.470 227 T N -0.479 113.938 114.554 -0.228 0.000 2.905 227 T HA 0.631 4.981 4.350 -0.001 0.000 0.283 227 T C -0.273 174.342 174.700 -0.141 0.000 1.031 227 T CA -0.885 61.094 62.100 -0.203 0.000 1.002 227 T CB 2.570 71.291 68.868 -0.245 0.000 1.200 227 T HN -0.003 nan 8.240 nan 0.000 0.560 228 K N -0.767 119.561 120.400 -0.119 0.000 2.575 228 K HA 0.651 4.970 4.320 -0.001 0.000 0.279 228 K C 0.256 176.801 176.600 -0.092 0.000 0.969 228 K CA -0.664 55.565 56.287 -0.096 0.000 0.868 228 K CB 1.146 33.597 32.500 -0.082 0.000 1.457 228 K HN 1.484 nan 8.250 nan 0.000 0.426 229 G N 1.712 110.455 108.800 -0.094 0.000 2.553 229 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.242 229 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.242 229 G C 0.156 174.964 174.900 -0.153 0.000 1.277 229 G CA 0.314 45.344 45.100 -0.116 0.000 0.910 229 G HN 0.680 nan 8.290 nan 0.000 0.576 230 N N -0.427 118.122 118.700 -0.252 0.000 2.104 230 N HA -0.104 4.636 4.740 -0.001 0.000 0.190 230 N C 2.335 177.725 175.510 -0.201 0.000 1.024 230 N CA 1.734 54.512 53.050 -0.455 0.000 0.853 230 N CB -0.445 37.391 38.487 -1.086 0.000 1.008 230 N HN 0.611 nan 8.380 nan 0.000 0.424 231 L N 1.849 123.040 121.223 -0.054 0.000 2.042 231 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 231 L C 2.209 179.078 176.870 -0.001 0.000 1.076 231 L CA 1.757 56.643 54.840 0.077 0.000 0.749 231 L CB -0.712 41.376 42.059 0.048 0.000 0.893 231 L HN 0.231 nan 8.230 nan 0.000 0.432 232 E N -0.719 119.443 120.200 -0.063 0.000 2.031 232 E HA -0.260 4.090 4.350 -0.001 0.000 0.193 232 E C 1.855 178.425 176.600 -0.050 0.000 0.994 232 E CA 1.429 57.779 56.400 -0.082 0.000 0.800 232 E CB -0.067 29.576 29.700 -0.095 0.000 0.752 232 E HN 0.584 nan 8.360 nan 0.000 0.447 233 N N 1.149 119.825 118.700 -0.040 0.000 2.069 233 N HA -0.197 4.542 4.740 -0.001 0.000 0.191 233 N C 2.030 177.560 175.510 0.034 0.000 1.031 233 N CA 0.882 53.927 53.050 -0.008 0.000 0.852 233 N CB -0.570 37.904 38.487 -0.021 0.000 1.018 233 N HN 0.248 nan 8.380 nan 0.000 0.423 234 L N 0.864 122.138 121.223 0.085 0.000 1.994 234 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 234 L C 2.137 179.023 176.870 0.026 0.000 1.071 234 L CA 1.108 56.016 54.840 0.114 0.000 0.745 234 L CB -0.355 41.844 42.059 0.233 0.000 0.892 234 L HN 0.150 nan 8.230 nan 0.000 0.431 235 L N -0.579 120.651 121.223 0.012 0.000 2.079 235 L HA -0.288 4.051 4.340 -0.001 0.000 0.210 235 L C 2.524 179.364 176.870 -0.050 0.000 1.081 235 L CA 1.158 55.987 54.840 -0.018 0.000 0.752 235 L CB -0.427 41.602 42.059 -0.051 0.000 0.896 235 L HN 0.332 nan 8.230 nan 0.000 0.433 236 L N -0.711 120.478 121.223 -0.057 0.000 2.093 236 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 236 L C 2.857 179.667 176.870 -0.101 0.000 1.085 236 L CA 0.973 55.773 54.840 -0.066 0.000 0.755 236 L CB -0.607 41.431 42.059 -0.034 0.000 0.904 236 L HN 0.229 nan 8.230 nan 0.000 0.435 237 A N -0.373 122.368 122.820 -0.131 0.000 1.902 237 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 237 A C 2.321 179.652 177.584 -0.422 0.000 1.181 237 A CA 1.685 53.486 52.037 -0.393 0.000 0.623 237 A CB -0.768 18.086 19.000 -0.244 0.000 0.818 237 A HN 0.176 nan 8.150 nan 0.000 0.443 238 V N -0.452 119.352 119.914 -0.183 0.000 2.295 238 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 238 V C 2.590 178.669 176.094 -0.025 0.000 1.049 238 V CA 1.997 64.243 62.300 -0.091 0.000 1.024 238 V CB -0.789 31.030 31.823 -0.008 0.000 0.648 238 V HN 0.364 nan 8.190 nan 0.000 0.447 239 V N -0.392 119.511 119.914 -0.018 0.000 2.287 239 V HA -0.326 3.793 4.120 -0.001 0.000 0.248 239 V C 2.449 178.566 176.094 0.038 0.000 1.053 239 V CA 2.341 64.649 62.300 0.013 0.000 1.027 239 V CB -0.662 31.024 31.823 -0.228 0.000 0.646 239 V HN 0.498 nan 8.190 nan 0.000 0.447 240 K N -0.078 120.289 120.400 -0.055 0.000 2.057 240 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 240 K C 2.375 178.994 176.600 0.031 0.000 1.049 240 K CA 1.765 58.056 56.287 0.005 0.000 0.931 240 K CB -0.318 32.204 32.500 0.036 0.000 0.714 240 K HN 0.393 nan 8.250 nan 0.000 0.440 241 S N 0.668 116.301 115.700 -0.113 0.000 2.383 241 S HA -0.056 4.414 4.470 -0.001 0.000 0.227 241 S C 1.756 176.393 174.600 0.062 0.000 1.026 241 S CA 0.747 58.936 58.200 -0.018 0.000 0.981 241 S CB -0.129 63.002 63.200 -0.115 0.000 0.818 241 S HN 0.159 nan 8.310 nan 0.000 0.472 242 I N 2.020 122.642 120.570 0.087 0.000 2.286 242 I HA -0.130 4.040 4.170 -0.001 0.000 0.248 242 I C 2.388 178.578 176.117 0.121 0.000 1.115 242 I CA 1.398 62.764 61.300 0.110 0.000 1.392 242 I CB -0.999 37.111 38.000 0.183 0.000 1.065 242 I HN 0.287 nan 8.210 nan 0.000 0.418 243 R N 0.078 120.686 120.500 0.181 0.000 2.066 243 R HA -0.018 4.321 4.340 -0.001 0.000 0.232 243 R C 0.714 177.081 176.300 0.111 0.000 1.131 243 R CA 1.135 57.330 56.100 0.159 0.000 0.955 243 R CB -0.074 30.330 30.300 0.173 0.000 0.851 243 R HN 0.268 nan 8.270 nan 0.000 0.432 244 S N -1.136 114.637 115.700 0.122 0.000 2.511 244 S HA 0.172 4.641 4.470 -0.001 0.000 0.283 244 S C 0.399 175.098 174.600 0.165 0.000 1.078 244 S CA -0.673 57.598 58.200 0.119 0.000 0.994 244 S CB 0.488 63.749 63.200 0.102 0.000 1.171 244 S HN 0.140 nan 8.310 nan 0.000 0.444 245 I N 4.637 125.301 120.570 0.156 0.000 2.163 245 I HA -0.023 4.147 4.170 -0.001 0.000 0.243 245 I C -0.879 175.365 176.117 0.212 0.000 1.085 245 I CA 1.010 62.435 61.300 0.209 0.000 1.347 245 I CB -0.788 37.308 38.000 0.160 0.000 1.044 245 I HN 0.482 nan 8.210 nan 0.000 0.408 246 P HA -0.201 nan 4.420 nan 0.000 0.215 246 P C 1.447 178.832 177.300 0.141 0.000 1.153 246 P CA 1.965 65.139 63.100 0.123 0.000 0.853 246 P CB -0.061 31.693 31.700 0.090 0.000 0.788 247 A N -1.384 121.525 122.820 0.150 0.000 1.930 247 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 247 A C 2.309 180.020 177.584 0.213 0.000 1.175 247 A CA 1.493 53.625 52.037 0.158 0.000 0.627 247 A CB -1.901 17.172 19.000 0.121 0.000 0.815 247 A HN 0.171 nan 8.150 nan 0.000 0.443 248 Y N 0.517 120.893 120.300 0.127 0.000 2.200 248 Y HA -0.103 4.446 4.550 -0.001 0.000 0.290 248 Y C 1.836 177.832 175.900 0.160 0.000 1.137 248 Y CA 1.672 59.855 58.100 0.138 0.000 1.163 248 Y CB -0.404 38.122 38.460 0.111 0.000 0.988 248 Y HN 0.197 nan 8.280 nan 0.000 0.518 249 L N -0.274 120.873 121.223 -0.126 0.000 2.156 249 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 249 L C 2.734 179.585 176.870 -0.032 0.000 1.095 249 L CA 0.953 55.682 54.840 -0.185 0.000 0.770 249 L CB -0.869 41.181 42.059 -0.015 0.000 0.914 249 L HN 0.318 nan 8.230 nan 0.000 0.439 250 A N -0.261 122.625 122.820 0.110 0.000 1.972 250 A HA -0.241 4.078 4.320 -0.001 0.000 0.219 250 A C 2.278 180.012 177.584 0.249 0.000 1.169 250 A CA 1.744 53.952 52.037 0.285 0.000 0.635 250 A CB -0.383 18.845 19.000 0.381 0.000 0.810 250 A HN 0.479 nan 8.150 nan 0.000 0.446 251 E N -0.671 119.650 120.200 0.202 0.000 2.107 251 E HA -0.123 4.227 4.350 -0.001 0.000 0.191 251 E C 1.843 178.551 176.600 0.180 0.000 0.982 251 E CA 1.412 57.962 56.400 0.249 0.000 0.809 251 E CB -0.096 29.835 29.700 0.386 0.000 0.756 251 E HN 0.533 nan 8.360 nan 0.000 0.459 252 T N 1.606 116.169 114.554 0.015 0.000 2.746 252 T HA -0.140 4.209 4.350 -0.001 0.000 0.267 252 T C 1.890 176.620 174.700 0.049 0.000 1.039 252 T CA 1.022 63.120 62.100 -0.003 0.000 1.142 252 T CB -0.149 68.588 68.868 -0.217 0.000 0.866 252 T HN 0.135 nan 8.240 nan 0.000 0.444 253 L N -0.542 120.700 121.223 0.031 0.000 2.005 253 L HA -0.081 4.259 4.340 -0.001 0.000 0.207 253 L C 2.346 179.232 176.870 0.025 0.000 1.072 253 L CA 1.591 56.446 54.840 0.025 0.000 0.744 253 L CB -0.615 41.453 42.059 0.015 0.000 0.895 253 L HN 0.220 nan 8.230 nan 0.000 0.433 254 Y N -0.015 120.207 120.300 -0.130 0.000 2.062 254 Y HA -0.382 4.168 4.550 -0.001 0.000 0.276 254 Y C 2.385 178.032 175.900 -0.421 0.000 1.189 254 Y CA 1.987 59.807 58.100 -0.467 0.000 1.130 254 Y CB -0.537 36.969 38.460 -1.591 0.000 0.959 254 Y HN 0.102 nan 8.280 nan 0.000 0.499 255 Y N -0.658 119.614 120.300 -0.047 0.000 2.509 255 Y HA 0.004 4.553 4.550 -0.001 0.000 0.293 255 Y C 2.432 178.279 175.900 -0.088 0.000 1.133 255 Y CA 0.611 58.670 58.100 -0.067 0.000 1.283 255 Y CB -0.912 37.578 38.460 0.051 0.000 1.001 255 Y HN 0.261 nan 8.280 nan 0.000 0.555 256 A N -0.416 122.426 122.820 0.035 0.000 1.897 256 A HA -0.138 4.181 4.320 -0.001 0.000 0.215 256 A C 2.155 179.719 177.584 -0.034 0.000 1.181 256 A CA 1.627 53.674 52.037 0.017 0.000 0.620 256 A CB -0.456 18.551 19.000 0.012 0.000 0.821 256 A HN 0.393 nan 8.150 nan 0.000 0.443 257 M N -1.464 118.072 119.600 -0.108 0.000 2.240 257 M HA 0.041 4.520 4.480 -0.001 0.000 0.257 257 M C 1.915 178.105 176.300 -0.183 0.000 1.107 257 M CA 1.184 56.405 55.300 -0.131 0.000 1.169 257 M CB -0.313 32.196 32.600 -0.152 0.000 1.307 257 M HN 0.380 nan 8.290 nan 0.000 0.447 258 K N 0.264 120.440 120.400 -0.373 0.000 2.560 258 K HA -0.309 4.010 4.320 -0.001 0.000 0.209 258 K C 1.259 177.755 176.600 -0.173 0.000 0.672 258 K CA 2.128 58.161 56.287 -0.423 0.000 0.863 258 K CB -1.351 30.806 32.500 -0.572 0.000 0.302 258 K HN 0.470 nan 8.250 nan 0.000 1.039 259 G N -0.138 108.611 108.800 -0.084 0.000 4.046 259 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.427 259 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.427 259 G C 0.009 174.895 174.900 -0.024 0.000 0.851 259 G CA 1.324 46.411 45.100 -0.022 0.000 0.724 259 G HN 0.898 nan 8.290 nan 0.000 1.467 260 A N -1.897 120.918 122.820 -0.009 0.000 2.371 260 A HA 0.816 5.136 4.320 -0.001 0.000 0.311 260 A C 0.675 178.258 177.584 -0.002 0.000 1.068 260 A CA 0.680 52.714 52.037 -0.005 0.000 0.744 260 A CB 1.009 20.010 19.000 0.002 0.000 1.239 260 A HN 2.706 nan 8.150 nan 0.000 0.435 261 G N 0.915 109.715 108.800 -0.001 0.000 2.698 261 G HA2 0.236 4.196 3.960 -0.001 0.000 0.233 261 G HA3 0.236 4.196 3.960 -0.001 0.000 0.233 261 G C -0.218 174.687 174.900 0.008 0.000 1.352 261 G CA -0.104 45.001 45.100 0.008 0.000 0.879 261 G HN 1.835 nan 8.290 nan 0.000 0.567 262 T N -0.450 114.118 114.554 0.024 0.000 2.916 262 T HA 0.510 4.859 4.350 -0.001 0.000 0.305 262 T C -1.106 173.623 174.700 0.049 0.000 1.119 262 T CA -0.221 61.898 62.100 0.032 0.000 1.008 262 T CB 2.110 71.010 68.868 0.054 0.000 1.129 262 T HN 0.736 nan 8.240 nan 0.000 0.480 263 D N 1.498 121.928 120.400 0.049 0.000 2.517 263 D HA 0.161 4.800 4.640 -0.001 0.000 0.220 263 D C 0.686 177.045 176.300 0.099 0.000 1.158 263 D CA -0.367 53.675 54.000 0.069 0.000 0.992 263 D CB 0.126 40.961 40.800 0.059 0.000 1.058 263 D HN 0.355 nan 8.370 nan 0.000 0.516 264 D N 0.672 121.146 120.400 0.124 0.000 2.144 264 D HA -0.205 4.435 4.640 -0.001 0.000 0.199 264 D C 1.546 177.973 176.300 0.212 0.000 0.984 264 D CA 0.852 54.962 54.000 0.184 0.000 0.834 264 D CB -0.049 40.835 40.800 0.139 0.000 0.955 264 D HN 0.684 nan 8.370 nan 0.000 0.465 265 H N 0.372 119.481 119.070 0.065 0.000 2.352 265 H HA -0.102 4.454 4.556 -0.001 0.000 0.299 265 H C 1.613 176.987 175.328 0.077 0.000 1.097 265 H CA 1.557 57.644 56.048 0.065 0.000 1.311 265 H CB 0.464 30.249 29.762 0.039 0.000 1.377 265 H HN 0.008 nan 8.280 nan 0.000 0.504 266 T N 1.175 115.752 114.554 0.039 0.000 2.857 266 T HA -0.107 4.243 4.350 -0.001 0.000 0.266 266 T C 2.007 176.712 174.700 0.009 0.000 1.048 266 T CA 0.809 62.888 62.100 -0.035 0.000 1.139 266 T CB -0.241 68.624 68.868 -0.005 0.000 0.874 266 T HN 0.137 nan 8.240 nan 0.000 0.455 267 L N 0.995 122.246 121.223 0.047 0.000 2.046 267 L HA 0.067 4.406 4.340 -0.001 0.000 0.208 267 L C 2.051 178.951 176.870 0.050 0.000 1.077 267 L CA 1.548 56.406 54.840 0.030 0.000 0.747 267 L CB -0.572 41.512 42.059 0.041 0.000 0.896 267 L HN 0.250 nan 8.230 nan 0.000 0.432 268 I N -0.897 119.746 120.570 0.122 0.000 2.163 268 I HA -0.271 3.899 4.170 -0.001 0.000 0.240 268 I C 2.721 178.919 176.117 0.135 0.000 1.081 268 I CA 1.375 62.762 61.300 0.145 0.000 1.353 268 I CB -0.367 37.770 38.000 0.229 0.000 1.054 268 I HN 0.259 nan 8.210 nan 0.000 0.407 269 R N 0.800 121.384 120.500 0.140 0.000 2.096 269 R HA -0.188 4.152 4.340 -0.001 0.000 0.240 269 R C 2.207 178.605 176.300 0.163 0.000 1.139 269 R CA 2.016 58.228 56.100 0.187 0.000 0.952 269 R CB -0.264 30.018 30.300 -0.029 0.000 0.854 269 R HN 0.183 nan 8.270 nan 0.000 0.436 270 V N 1.105 121.059 119.914 0.067 0.000 2.358 270 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 270 V C 2.408 178.526 176.094 0.041 0.000 1.047 270 V CA 1.295 63.624 62.300 0.048 0.000 1.035 270 V CB -0.365 31.461 31.823 0.005 0.000 0.658 270 V HN 0.325 nan 8.190 nan 0.000 0.452 271 I N -0.100 120.480 120.570 0.016 0.000 2.202 271 I HA -0.148 4.022 4.170 -0.001 0.000 0.242 271 I C 2.460 178.569 176.117 -0.013 0.000 1.091 271 I CA 1.466 62.758 61.300 -0.013 0.000 1.368 271 I CB -0.899 37.073 38.000 -0.047 0.000 1.058 271 I HN 0.173 nan 8.210 nan 0.000 0.410 272 V N 1.376 121.278 119.914 -0.019 0.000 2.270 272 V HA -0.228 3.892 4.120 -0.001 0.000 0.245 272 V C 2.714 178.761 176.094 -0.077 0.000 1.043 272 V CA 2.052 64.287 62.300 -0.108 0.000 1.014 272 V CB -0.909 30.758 31.823 -0.261 0.000 0.645 272 V HN 0.545 nan 8.190 nan 0.000 0.447 273 S N 0.370 116.117 115.700 0.079 0.000 2.399 273 S HA -0.175 4.295 4.470 -0.001 0.000 0.231 273 S C 1.878 176.540 174.600 0.103 0.000 1.022 273 S CA 1.064 59.377 58.200 0.188 0.000 0.983 273 S CB -0.307 63.092 63.200 0.330 0.000 0.803 273 S HN 0.533 nan 8.310 nan 0.000 0.480 274 R N 1.146 121.688 120.500 0.071 0.000 2.334 274 R HA 0.237 4.577 4.340 -0.001 0.000 0.212 274 R C 2.382 178.707 176.300 0.042 0.000 0.897 274 R CA 0.795 56.932 56.100 0.061 0.000 1.056 274 R CB -0.526 29.812 30.300 0.064 0.000 1.046 274 R HN 0.714 nan 8.270 nan 0.000 0.513 275 S N 1.203 116.913 115.700 0.017 0.000 2.407 275 S HA -0.184 4.285 4.470 -0.001 0.000 0.235 275 S C 1.176 175.785 174.600 0.015 0.000 1.036 275 S CA 1.325 59.529 58.200 0.006 0.000 1.013 275 S CB -0.103 63.080 63.200 -0.028 0.000 0.820 275 S HN 0.395 nan 8.310 nan 0.000 0.476 276 E N -0.360 119.848 120.200 0.014 0.000 2.651 276 E HA 0.457 4.807 4.350 -0.001 0.000 0.208 276 E C 0.596 177.216 176.600 0.033 0.000 0.997 276 E CA -0.107 56.301 56.400 0.015 0.000 1.020 276 E CB 0.376 30.074 29.700 -0.003 0.000 1.052 276 E HN 0.565 nan 8.360 nan 0.000 0.465 277 I N 0.433 121.033 120.570 0.050 0.000 3.809 277 I HA 0.023 4.192 4.170 -0.001 0.000 0.245 277 I C 0.277 176.443 176.117 0.081 0.000 1.119 277 I CA 0.199 61.536 61.300 0.062 0.000 1.597 277 I CB 0.705 38.745 38.000 0.067 0.000 1.605 277 I HN -0.004 nan 8.210 nan 0.000 0.441 278 D N 0.067 120.522 120.400 0.092 0.000 2.740 278 D HA 0.055 4.695 4.640 -0.001 0.000 0.305 278 D C 1.075 177.445 176.300 0.117 0.000 1.583 278 D CA -0.244 53.824 54.000 0.114 0.000 0.790 278 D CB -0.275 40.585 40.800 0.100 0.000 1.187 278 D HN 0.033 nan 8.370 nan 0.000 0.447 279 L N -0.179 121.112 121.223 0.113 0.000 2.191 279 L HA 0.126 4.465 4.340 -0.001 0.000 0.212 279 L C 1.510 178.463 176.870 0.138 0.000 1.103 279 L CA 1.323 56.221 54.840 0.097 0.000 0.769 279 L CB -0.716 41.387 42.059 0.072 0.000 0.908 279 L HN 0.204 nan 8.230 nan 0.000 0.438 280 F N 0.502 120.471 119.950 0.031 0.000 2.113 280 F HA -0.174 4.353 4.527 -0.001 0.000 0.297 280 F C 2.065 177.895 175.800 0.051 0.000 1.103 280 F CA 1.920 59.942 58.000 0.036 0.000 1.248 280 F CB -0.569 38.450 39.000 0.032 0.000 0.999 280 F HN 0.245 nan 8.300 nan 0.000 0.475 281 N N 0.751 119.431 118.700 -0.033 0.000 2.166 281 N HA -0.163 4.576 4.740 -0.001 0.000 0.186 281 N C 1.957 177.426 175.510 -0.067 0.000 1.019 281 N CA 1.921 54.903 53.050 -0.113 0.000 0.856 281 N CB -0.383 38.123 38.487 0.032 0.000 0.993 281 N HN 0.344 nan 8.380 nan 0.000 0.426 282 I N 0.586 121.161 120.570 0.009 0.000 2.286 282 I HA -0.220 3.949 4.170 -0.001 0.000 0.248 282 I C 2.278 178.434 176.117 0.064 0.000 1.115 282 I CA 0.927 62.262 61.300 0.058 0.000 1.392 282 I CB -0.171 37.866 38.000 0.061 0.000 1.065 282 I HN 0.156 nan 8.210 nan 0.000 0.418 283 R N 1.038 121.526 120.500 -0.019 0.000 2.081 283 R HA -0.174 4.166 4.340 -0.001 0.000 0.235 283 R C 2.313 178.615 176.300 0.003 0.000 1.131 283 R CA 1.436 57.524 56.100 -0.020 0.000 0.960 283 R CB -0.260 30.007 30.300 -0.054 0.000 0.856 283 R HN 0.359 nan 8.270 nan 0.000 0.436 284 K N 0.376 120.685 120.400 -0.152 0.000 2.026 284 K HA -0.120 4.199 4.320 -0.001 0.000 0.208 284 K C 2.025 178.622 176.600 -0.005 0.000 1.048 284 K CA 1.131 57.340 56.287 -0.131 0.000 0.929 284 K CB 0.013 32.352 32.500 -0.269 0.000 0.713 284 K HN 0.068 nan 8.250 nan 0.000 0.439 285 E N 0.224 120.441 120.200 0.028 0.000 2.153 285 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 285 E C 1.848 178.526 176.600 0.130 0.000 0.988 285 E CA 0.948 57.383 56.400 0.059 0.000 0.811 285 E CB -0.197 29.555 29.700 0.086 0.000 0.746 285 E HN 0.247 nan 8.360 nan 0.000 0.466 286 F N 1.667 121.677 119.950 0.099 0.000 2.075 286 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 286 F C 2.584 178.516 175.800 0.219 0.000 1.113 286 F CA 1.475 59.621 58.000 0.245 0.000 1.218 286 F CB 0.035 39.115 39.000 0.134 0.000 0.984 286 F HN -0.127 nan 8.300 nan 0.000 0.472 287 R N 0.769 121.463 120.500 0.323 0.000 2.073 287 R HA -0.193 4.147 4.340 -0.001 0.000 0.234 287 R C 2.392 178.707 176.300 0.024 0.000 1.134 287 R CA 1.710 57.921 56.100 0.185 0.000 0.952 287 R CB -0.570 29.812 30.300 0.137 0.000 0.850 287 R HN 0.298 nan 8.270 nan 0.000 0.433 288 K N 0.249 120.639 120.400 -0.017 0.000 2.032 288 K HA -0.178 4.142 4.320 -0.001 0.000 0.209 288 K C 1.614 178.094 176.600 -0.200 0.000 1.048 288 K CA 2.238 58.474 56.287 -0.086 0.000 0.927 288 K CB -0.053 32.402 32.500 -0.075 0.000 0.712 288 K HN 0.207 nan 8.250 nan 0.000 0.441 289 N N -1.087 117.406 118.700 -0.345 0.000 2.290 289 N HA -0.020 4.720 4.740 -0.001 0.000 0.179 289 N C 0.831 175.756 175.510 -0.975 0.000 1.016 289 N CA 0.943 53.565 53.050 -0.714 0.000 0.871 289 N CB 0.162 38.033 38.487 -1.027 0.000 0.987 289 N HN 0.095 nan 8.380 nan 0.000 0.431 290 F N -0.365 119.293 119.950 -0.486 0.000 2.653 290 F HA 0.501 5.028 4.527 -0.001 0.000 0.304 290 F C 1.264 176.907 175.800 -0.262 0.000 1.092 290 F CA -0.160 57.502 58.000 -0.563 0.000 1.279 290 F CB 0.127 38.498 39.000 -1.048 0.000 1.044 290 F HN -0.109 nan 8.300 nan 0.000 0.564 291 A N -0.191 122.595 122.820 -0.058 0.000 3.420 291 A HA -0.252 4.067 4.320 -0.001 0.000 0.269 291 A C 0.679 178.319 177.584 0.094 0.000 1.122 291 A CA 1.697 53.741 52.037 0.012 0.000 1.023 291 A CB -2.561 16.438 19.000 -0.003 0.000 1.099 291 A HN 0.326 nan 8.150 nan 0.000 0.860 292 T N -0.683 113.977 114.554 0.177 0.000 2.932 292 T HA 0.633 4.982 4.350 -0.001 0.000 0.289 292 T C -0.044 174.885 174.700 0.382 0.000 1.039 292 T CA 0.160 62.419 62.100 0.265 0.000 1.024 292 T CB 1.762 70.833 68.868 0.338 0.000 1.090 292 T HN 0.912 nan 8.240 nan 0.000 0.496 293 S N 0.455 116.322 115.700 0.278 0.000 2.562 293 S HA 0.245 4.714 4.470 -0.001 0.000 0.275 293 S C 1.176 175.869 174.600 0.155 0.000 1.281 293 S CA -0.813 57.524 58.200 0.228 0.000 1.045 293 S CB 0.408 63.689 63.200 0.136 0.000 0.962 293 S HN 0.663 nan 8.310 nan 0.000 0.503 294 L N 6.051 127.220 121.223 -0.090 0.000 2.042 294 L HA -0.034 4.306 4.340 -0.001 0.000 0.210 294 L C 1.781 178.529 176.870 -0.203 0.000 1.076 294 L CA 2.125 56.627 54.840 -0.564 0.000 0.749 294 L CB -1.318 40.367 42.059 -0.624 0.000 0.893 294 L HN 0.934 nan 8.230 nan 0.000 0.432 295 Y N 0.622 120.828 120.300 -0.157 0.000 2.053 295 Y HA -0.357 4.193 4.550 -0.001 0.000 0.277 295 Y C 2.885 178.740 175.900 -0.075 0.000 1.159 295 Y CA 2.440 60.480 58.100 -0.100 0.000 1.125 295 Y CB -0.839 37.591 38.460 -0.049 0.000 0.969 295 Y HN 0.470 nan 8.280 nan 0.000 0.492 296 S N -0.328 115.555 115.700 0.304 0.000 2.383 296 S HA -0.330 4.140 4.470 -0.001 0.000 0.229 296 S C 2.043 176.692 174.600 0.081 0.000 1.030 296 S CA 1.657 59.978 58.200 0.201 0.000 1.002 296 S CB -0.832 62.460 63.200 0.153 0.000 0.829 296 S HN 0.584 nan 8.310 nan 0.000 0.467 297 M N 1.602 121.229 119.600 0.045 0.000 2.099 297 M HA 0.110 4.590 4.480 -0.001 0.000 0.262 297 M C 1.949 178.201 176.300 -0.081 0.000 1.067 297 M CA 1.513 56.813 55.300 0.001 0.000 1.124 297 M CB -0.444 32.162 32.600 0.011 0.000 1.353 297 M HN 0.298 nan 8.290 nan 0.000 0.410 298 I N -0.492 119.984 120.570 -0.156 0.000 2.202 298 I HA -0.308 3.862 4.170 -0.001 0.000 0.242 298 I C 2.361 178.366 176.117 -0.187 0.000 1.091 298 I CA 1.314 62.489 61.300 -0.209 0.000 1.368 298 I CB -0.606 37.212 38.000 -0.303 0.000 1.058 298 I HN 0.310 nan 8.210 nan 0.000 0.410 299 K N 0.961 121.249 120.400 -0.186 0.000 2.286 299 K HA -0.178 4.142 4.320 -0.001 0.000 0.203 299 K C 1.785 178.354 176.600 -0.052 0.000 1.045 299 K CA 1.498 57.709 56.287 -0.127 0.000 0.935 299 K CB -0.152 32.336 32.500 -0.021 0.000 0.737 299 K HN 0.465 nan 8.250 nan 0.000 0.460 300 G N -0.779 107.998 108.800 -0.037 0.000 2.833 300 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.210 300 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.210 300 G C 0.693 175.578 174.900 -0.025 0.000 1.139 300 G CA 0.033 45.123 45.100 -0.017 0.000 0.771 300 G HN 0.240 nan 8.290 nan 0.000 0.535 301 D N -0.320 120.054 120.400 -0.044 0.000 2.392 301 D HA 0.144 4.783 4.640 -0.001 0.000 0.206 301 D C 1.349 177.643 176.300 -0.009 0.000 1.046 301 D CA 0.591 54.572 54.000 -0.031 0.000 0.865 301 D CB 0.708 41.479 40.800 -0.048 0.000 0.969 301 D HN 0.359 nan 8.370 nan 0.000 0.509 302 T N -2.368 112.163 114.554 -0.037 0.000 2.940 302 T HA 0.762 5.111 4.350 -0.001 0.000 0.288 302 T C -0.138 174.563 174.700 0.001 0.000 1.045 302 T CA -0.671 61.428 62.100 -0.003 0.000 1.018 302 T CB 2.043 70.812 68.868 -0.165 0.000 1.151 302 T HN -0.047 nan 8.240 nan 0.000 0.529 303 S N -1.091 114.652 115.700 0.071 0.000 2.656 303 S HA 0.878 5.347 4.470 -0.001 0.000 0.273 303 S C 0.530 175.167 174.600 0.062 0.000 1.168 303 S CA -0.327 57.897 58.200 0.039 0.000 0.817 303 S CB 0.919 64.139 63.200 0.034 0.000 1.146 303 S HN 2.382 nan 8.310 nan 0.000 0.475 304 G N 1.202 110.005 108.800 0.005 0.000 2.601 304 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.252 304 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.252 304 G C 0.027 174.885 174.900 -0.071 0.000 1.294 304 G CA 0.557 45.638 45.100 -0.032 0.000 0.912 304 G HN 0.785 nan 8.290 nan 0.000 0.574 305 D N -1.010 119.274 120.400 -0.194 0.000 2.144 305 D HA -0.098 4.542 4.640 -0.001 0.000 0.199 305 D C 1.921 178.198 176.300 -0.038 0.000 0.984 305 D CA 1.990 55.772 54.000 -0.364 0.000 0.834 305 D CB -0.210 39.898 40.800 -1.154 0.000 0.955 305 D HN 0.444 nan 8.370 nan 0.000 0.465 306 Y N 2.455 122.760 120.300 0.010 0.000 2.069 306 Y HA -0.301 4.248 4.550 -0.001 0.000 0.278 306 Y C 2.285 178.227 175.900 0.069 0.000 1.175 306 Y CA 1.954 60.174 58.100 0.199 0.000 1.134 306 Y CB -0.330 38.207 38.460 0.127 0.000 0.965 306 Y HN -0.142 nan 8.280 nan 0.000 0.498 307 K N 0.354 120.699 120.400 -0.092 0.000 2.057 307 K HA -0.208 4.111 4.320 -0.001 0.000 0.207 307 K C 2.071 178.557 176.600 -0.191 0.000 1.049 307 K CA 1.828 57.971 56.287 -0.240 0.000 0.931 307 K CB -0.182 32.236 32.500 -0.138 0.000 0.714 307 K HN 0.346 nan 8.250 nan 0.000 0.440 308 K N 0.172 120.512 120.400 -0.100 0.000 2.057 308 K HA -0.098 4.221 4.320 -0.001 0.000 0.207 308 K C 2.219 178.788 176.600 -0.051 0.000 1.049 308 K CA 1.325 57.566 56.287 -0.076 0.000 0.931 308 K CB -0.168 32.299 32.500 -0.055 0.000 0.714 308 K HN 0.226 nan 8.250 nan 0.000 0.440 309 A N 1.212 124.044 122.820 0.022 0.000 1.873 309 A HA -0.144 4.176 4.320 -0.001 0.000 0.215 309 A C 2.056 179.608 177.584 -0.053 0.000 1.186 309 A CA 1.095 53.167 52.037 0.058 0.000 0.616 309 A CB -0.520 18.616 19.000 0.227 0.000 0.823 309 A HN 0.104 nan 8.150 nan 0.000 0.442 310 L N -0.060 121.077 121.223 -0.143 0.000 1.989 310 L HA -0.166 4.173 4.340 -0.001 0.000 0.211 310 L C 2.517 179.249 176.870 -0.230 0.000 1.071 310 L CA 1.719 56.420 54.840 -0.231 0.000 0.749 310 L CB -0.987 40.826 42.059 -0.410 0.000 0.890 310 L HN 0.417 nan 8.230 nan 0.000 0.431 311 L N -1.624 119.420 121.223 -0.297 0.000 2.127 311 L HA -0.251 4.088 4.340 -0.001 0.000 0.211 311 L C 2.455 179.229 176.870 -0.160 0.000 1.089 311 L CA 0.905 55.503 54.840 -0.403 0.000 0.757 311 L CB -0.466 41.229 42.059 -0.607 0.000 0.899 311 L HN 0.288 nan 8.230 nan 0.000 0.434 312 L N -0.805 120.368 121.223 -0.084 0.000 2.109 312 L HA -0.184 4.155 4.340 -0.001 0.000 0.207 312 L C 2.410 179.273 176.870 -0.011 0.000 1.086 312 L CA 0.939 55.772 54.840 -0.011 0.000 0.760 312 L CB -0.193 41.863 42.059 -0.005 0.000 0.910 312 L HN 0.250 nan 8.230 nan 0.000 0.437 313 L N -1.443 119.754 121.223 -0.042 0.000 2.072 313 L HA -0.221 4.118 4.340 -0.001 0.000 0.205 313 L C 2.754 179.612 176.870 -0.021 0.000 1.079 313 L CA 0.852 55.671 54.840 -0.036 0.000 0.752 313 L CB -0.386 41.639 42.059 -0.058 0.000 0.906 313 L HN 0.464 nan 8.230 nan 0.000 0.436 314 C N -0.175 119.099 119.300 -0.044 0.000 2.675 314 C HA 0.321 4.781 4.460 -0.001 0.000 0.285 314 C C 1.731 176.763 174.990 0.071 0.000 1.282 314 C CA 0.562 59.568 59.018 -0.019 0.000 1.708 314 C CB -1.021 26.659 27.740 -0.100 0.000 2.134 314 C HN 0.690 nan 8.230 nan 0.000 0.494 315 G N -0.992 107.890 108.800 0.136 0.000 2.698 315 G HA2 0.301 4.260 3.960 -0.001 0.000 0.233 315 G HA3 0.301 4.260 3.960 -0.001 0.000 0.233 315 G C 0.627 175.700 174.900 0.289 0.000 1.352 315 G CA 0.315 45.573 45.100 0.264 0.000 0.879 315 G HN 2.440 nan 8.290 nan 0.000 0.567 316 G N -1.124 107.771 108.800 0.158 0.000 2.374 316 G HA2 0.219 4.178 3.960 -0.001 0.000 0.289 316 G HA3 0.219 4.178 3.960 -0.001 0.000 0.289 316 G C 0.136 175.033 174.900 -0.004 0.000 1.004 316 G CA 1.520 46.672 45.100 0.086 0.000 1.292 316 G HN 2.038 nan 8.290 nan 0.000 0.502 317 E N 1.528 121.566 120.200 -0.268 0.000 1.932 317 E HA 0.446 4.795 4.350 -0.001 0.000 0.275 317 E C 1.195 177.696 176.600 -0.166 0.000 1.159 317 E CA 0.332 56.481 56.400 -0.418 0.000 0.905 317 E CB 0.047 29.194 29.700 -0.922 0.000 1.059 317 E HN 0.749 nan 8.360 nan 0.000 0.400 318 D N 2.021 122.393 120.400 -0.048 0.000 4.401 318 D HA -0.127 4.512 4.640 -0.001 0.000 0.105 318 D C -0.436 175.884 176.300 0.034 0.000 0.401 318 D CA -0.209 53.788 54.000 -0.004 0.000 0.582 318 D CB -1.143 39.647 40.800 -0.016 0.000 1.635 318 D HN 0.449 nan 8.370 nan 0.000 0.095 319 D N 0.000 120.428 120.400 0.047 0.000 6.856 319 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 319 D CA 0.000 54.035 54.000 0.059 0.000 0.868 319 D CB 0.000 40.866 40.800 0.110 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683