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 1n44_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALRGTVTDFS GFDGRADAEV LEKAMKGLGT DEDSILNLLT ARSNAQRQQI DATA SEQUENCE AEEFKTLFGR DLVNDMKSEL TGKFEKLIVA LMKPSRLYDA YELKHALKGA DATA SEQUENCE GTDEKVLTEI IASRTPEELR AIKQAYEEEY GSNLEDDVVG DTSGYYQRML DATA SEQUENCE VVLLQANRDP DTAIDDAQVE LDAQALFQAG ELKWGTDEEK FITILGTRSV DATA SEQUENCE SHLRRVFDKY MTISGFQIEE TIDRETSGNL 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 0.000 177.596 177.584 0.019 0.000 1.274 2 A CA 0.000 52.040 52.037 0.005 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3 L N 0.815 122.043 121.223 0.009 0.000 3.679 3 L HA 0.295 4.634 4.340 -0.001 0.000 0.250 3 L C -0.666 176.211 176.870 0.011 0.000 0.994 3 L CA -0.259 54.600 54.840 0.031 0.000 1.310 3 L CB 1.189 43.273 42.059 0.042 0.000 1.929 3 L HN 0.940 nan 8.230 nan 0.000 0.672 4 R N 1.695 122.206 120.500 0.019 0.000 2.720 4 R HA 0.893 5.233 4.340 -0.001 0.000 0.272 4 R C 0.071 176.425 176.300 0.090 0.000 0.991 4 R CA -0.609 55.483 56.100 -0.012 0.000 1.010 4 R CB 1.867 32.038 30.300 -0.215 0.000 1.141 4 R HN 0.499 nan 8.270 nan 0.000 0.494 5 G N -1.031 107.809 108.800 0.066 0.000 2.818 5 G HA2 0.347 4.306 3.960 -0.001 0.000 0.286 5 G HA3 0.347 4.306 3.960 -0.001 0.000 0.286 5 G C 0.238 175.205 174.900 0.111 0.000 1.364 5 G CA -0.306 44.851 45.100 0.095 0.000 0.938 5 G HN 0.562 nan 8.290 nan 0.000 0.490 6 T N -3.386 111.228 114.554 0.099 0.000 2.978 6 T HA 0.238 4.588 4.350 -0.001 0.000 0.248 6 T C 0.407 175.142 174.700 0.058 0.000 1.018 6 T CA 0.355 62.517 62.100 0.103 0.000 1.026 6 T CB 0.164 69.092 68.868 0.100 0.000 1.032 6 T HN 0.345 nan 8.240 nan 0.000 0.485 7 V N 2.483 122.416 119.914 0.033 0.000 2.427 7 V HA 0.632 4.751 4.120 -0.001 0.000 0.286 7 V C -0.067 176.035 176.094 0.013 0.000 1.034 7 V CA -0.468 61.841 62.300 0.015 0.000 0.893 7 V CB 1.362 33.178 31.823 -0.011 0.000 0.982 7 V HN 0.491 nan 8.190 nan 0.000 0.452 8 T N 2.185 116.753 114.554 0.023 0.000 2.838 8 T HA 0.381 4.730 4.350 -0.001 0.000 0.292 8 T C -0.896 173.826 174.700 0.036 0.000 1.113 8 T CA -0.715 61.398 62.100 0.022 0.000 1.008 8 T CB 1.627 70.510 68.868 0.026 0.000 1.259 8 T HN 0.615 nan 8.240 nan 0.000 0.520 9 D N 0.373 120.791 120.400 0.030 0.000 2.363 9 D HA 0.227 4.866 4.640 -0.001 0.000 0.240 9 D C -0.422 175.978 176.300 0.167 0.000 1.236 9 D CA -0.095 53.931 54.000 0.043 0.000 0.927 9 D CB 0.292 41.096 40.800 0.006 0.000 1.150 9 D HN 0.183 nan 8.370 nan 0.000 0.458 10 F N 1.051 120.991 119.950 -0.017 0.000 2.412 10 F HA 0.026 4.553 4.527 -0.001 0.000 0.348 10 F C 1.903 177.748 175.800 0.076 0.000 1.102 10 F CA -1.008 57.032 58.000 0.067 0.000 1.196 10 F CB 0.787 39.905 39.000 0.197 0.000 1.144 10 F HN 0.256 nan 8.300 nan 0.000 0.541 11 S N 2.731 118.190 115.700 -0.401 0.000 2.374 11 S HA -0.056 4.413 4.470 -0.001 0.000 0.227 11 S C 1.019 175.451 174.600 -0.280 0.000 1.037 11 S CA 1.053 59.048 58.200 -0.342 0.000 1.024 11 S CB -0.742 62.203 63.200 -0.425 0.000 0.861 11 S HN 1.021 nan 8.310 nan 0.000 0.456 12 G N 0.533 109.077 108.800 -0.427 0.000 3.298 12 G HA2 0.474 4.434 3.960 -0.001 0.000 0.303 12 G HA3 0.474 4.434 3.960 -0.001 0.000 0.303 12 G C -0.929 174.009 174.900 0.063 0.000 1.668 12 G CA -0.817 44.205 45.100 -0.131 0.000 0.733 12 G HN 0.317 nan 8.290 nan 0.000 0.453 13 F N 2.148 122.187 119.950 0.148 0.000 2.443 13 F HA 0.579 5.105 4.527 -0.001 0.000 0.353 13 F C -0.494 175.426 175.800 0.200 0.000 1.101 13 F CA -0.320 57.902 58.000 0.370 0.000 1.226 13 F CB 1.464 40.646 39.000 0.305 0.000 1.140 13 F HN 0.204 nan 8.300 nan 0.000 0.557 14 D N 3.998 123.954 120.400 -0.739 0.000 2.440 14 D HA 0.243 4.882 4.640 -0.001 0.000 0.252 14 D C 0.821 176.480 176.300 -1.068 0.000 1.180 14 D CA -0.054 53.559 54.000 -0.646 0.000 0.894 14 D CB 1.549 42.197 40.800 -0.253 0.000 1.111 14 D HN 0.792 nan 8.370 nan 0.000 0.544 15 G N 2.246 110.465 108.800 -0.969 0.000 2.448 15 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.218 15 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.218 15 G C 1.425 176.259 174.900 -0.111 0.000 1.135 15 G CA 0.330 45.174 45.100 -0.427 0.000 0.784 15 G HN 0.368 nan 8.290 nan 0.000 0.543 16 R N 0.370 120.814 120.500 -0.094 0.000 2.148 16 R HA 0.221 4.561 4.340 -0.001 0.000 0.223 16 R C 2.807 179.103 176.300 -0.007 0.000 1.088 16 R CA 0.919 57.013 56.100 -0.009 0.000 0.985 16 R CB -0.137 30.153 30.300 -0.017 0.000 0.880 16 R HN 0.331 nan 8.270 nan 0.000 0.451 17 A N 1.425 124.197 122.820 -0.080 0.000 1.850 17 A HA -0.092 4.228 4.320 -0.001 0.000 0.212 17 A C 1.507 179.070 177.584 -0.034 0.000 1.208 17 A CA 1.079 53.087 52.037 -0.048 0.000 0.609 17 A CB -0.304 18.651 19.000 -0.075 0.000 0.860 17 A HN 0.086 nan 8.150 nan 0.000 0.448 18 D N 0.511 120.842 120.400 -0.116 0.000 2.315 18 D HA -0.117 4.522 4.640 -0.001 0.000 0.211 18 D C 1.931 178.248 176.300 0.028 0.000 0.977 18 D CA 1.288 55.248 54.000 -0.067 0.000 0.894 18 D CB -0.133 40.594 40.800 -0.122 0.000 0.910 18 D HN 0.458 nan 8.370 nan 0.000 0.490 19 A N 0.990 123.861 122.820 0.085 0.000 1.930 19 A HA -0.121 4.199 4.320 -0.001 0.000 0.215 19 A C 2.043 179.768 177.584 0.235 0.000 1.176 19 A CA 0.728 52.895 52.037 0.216 0.000 0.632 19 A CB -0.228 18.961 19.000 0.315 0.000 0.819 19 A HN 0.148 nan 8.150 nan 0.000 0.445 20 E N -0.078 120.240 120.200 0.196 0.000 2.204 20 E HA -0.086 4.264 4.350 -0.001 0.000 0.194 20 E C 1.425 178.076 176.600 0.085 0.000 0.989 20 E CA 0.965 57.477 56.400 0.186 0.000 0.824 20 E CB -0.212 29.589 29.700 0.168 0.000 0.756 20 E HN 0.336 nan 8.360 nan 0.000 0.477 21 V N 1.496 121.443 119.914 0.055 0.000 3.383 21 V HA -0.163 3.956 4.120 -0.001 0.000 0.272 21 V C 1.689 177.787 176.094 0.006 0.000 1.181 21 V CA 1.086 63.399 62.300 0.022 0.000 1.171 21 V CB -0.453 31.374 31.823 0.007 0.000 0.800 21 V HN 0.271 nan 8.190 nan 0.000 0.515 22 L N -1.425 119.808 121.223 0.016 0.000 2.185 22 L HA 0.112 4.451 4.340 -0.001 0.000 0.198 22 L C 2.491 179.342 176.870 -0.031 0.000 1.079 22 L CA 0.648 55.474 54.840 -0.023 0.000 0.780 22 L CB -0.576 41.451 42.059 -0.055 0.000 0.955 22 L HN 0.118 nan 8.230 nan 0.000 0.462 23 E N 1.053 121.215 120.200 -0.064 0.000 2.204 23 E HA -0.186 4.164 4.350 -0.001 0.000 0.195 23 E C 1.995 178.558 176.600 -0.062 0.000 0.990 23 E CA 0.998 57.319 56.400 -0.131 0.000 0.821 23 E CB 0.108 29.567 29.700 -0.402 0.000 0.750 23 E HN 0.381 nan 8.360 nan 0.000 0.477 24 K N -0.149 120.231 120.400 -0.033 0.000 2.148 24 K HA -0.040 4.280 4.320 -0.001 0.000 0.204 24 K C 2.021 178.611 176.600 -0.017 0.000 1.050 24 K CA 0.928 57.209 56.287 -0.011 0.000 0.942 24 K CB 0.034 32.537 32.500 0.005 0.000 0.724 24 K HN 0.001 nan 8.250 nan 0.000 0.446 25 A N 0.810 123.616 122.820 -0.023 0.000 1.970 25 A HA -0.020 4.299 4.320 -0.001 0.000 0.216 25 A C 1.863 179.426 177.584 -0.035 0.000 1.170 25 A CA 1.024 53.045 52.037 -0.027 0.000 0.645 25 A CB -0.127 18.855 19.000 -0.029 0.000 0.816 25 A HN 0.162 nan 8.150 nan 0.000 0.447 26 M N -1.012 118.566 119.600 -0.037 0.000 2.333 26 M HA 0.179 4.659 4.480 -0.001 0.000 0.257 26 M C 0.471 176.756 176.300 -0.026 0.000 1.078 26 M CA 0.002 55.281 55.300 -0.035 0.000 1.005 26 M CB 0.297 32.875 32.600 -0.036 0.000 1.444 26 M HN 0.082 nan 8.290 nan 0.000 0.496 27 K N 1.553 121.938 120.400 -0.024 0.000 2.336 27 K HA 0.290 4.610 4.320 -0.001 0.000 0.262 27 K C 0.899 177.491 176.600 -0.014 0.000 0.992 27 K CA 0.938 57.215 56.287 -0.017 0.000 0.927 27 K CB 0.373 32.865 32.500 -0.014 0.000 0.956 27 K HN 0.294 nan 8.250 nan 0.000 0.495 28 G N 1.174 109.969 108.800 -0.009 0.000 2.633 28 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.263 28 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.263 28 G C -0.391 174.501 174.900 -0.012 0.000 1.310 28 G CA -0.507 44.588 45.100 -0.008 0.000 0.914 28 G HN 0.527 nan 8.290 nan 0.000 0.569 29 L N 1.482 122.698 121.223 -0.013 0.000 2.395 29 L HA 0.571 4.910 4.340 -0.001 0.000 0.269 29 L C 1.396 178.253 176.870 -0.023 0.000 1.133 29 L CA 0.740 55.570 54.840 -0.017 0.000 0.812 29 L CB 0.494 42.545 42.059 -0.014 0.000 1.125 29 L HN 2.289 nan 8.230 nan 0.000 0.452 30 G N 2.174 110.957 108.800 -0.029 0.000 2.627 30 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.214 30 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.214 30 G C -0.682 174.191 174.900 -0.046 0.000 1.331 30 G CA -0.421 44.656 45.100 -0.038 0.000 0.891 30 G HN 0.747 nan 8.290 nan 0.000 0.539 31 T N -0.764 113.755 114.554 -0.059 0.000 3.225 31 T HA 0.439 4.788 4.350 -0.001 0.000 0.356 31 T C -1.322 173.330 174.700 -0.080 0.000 1.460 31 T CA -0.210 61.848 62.100 -0.070 0.000 1.126 31 T CB 1.992 70.806 68.868 -0.090 0.000 1.321 31 T HN 0.817 nan 8.240 nan 0.000 0.478 32 D N 1.741 122.103 120.400 -0.065 0.000 2.713 32 D HA 0.133 4.772 4.640 -0.001 0.000 0.229 32 D C 1.045 177.304 176.300 -0.070 0.000 1.136 32 D CA -0.354 53.612 54.000 -0.057 0.000 1.010 32 D CB 0.206 40.987 40.800 -0.032 0.000 1.084 32 D HN 0.574 nan 8.370 nan 0.000 0.495 33 E N 0.206 120.322 120.200 -0.139 0.000 2.455 33 E HA -0.149 4.201 4.350 -0.001 0.000 0.202 33 E C 0.661 177.215 176.600 -0.076 0.000 1.045 33 E CA 0.650 56.906 56.400 -0.240 0.000 0.872 33 E CB 0.421 29.809 29.700 -0.520 0.000 0.792 33 E HN 0.487 nan 8.360 nan 0.000 0.542 34 D N -0.302 120.085 120.400 -0.023 0.000 2.262 34 D HA 0.006 4.645 4.640 -0.001 0.000 0.212 34 D C 1.869 178.199 176.300 0.051 0.000 0.964 34 D CA 0.421 54.442 54.000 0.036 0.000 0.875 34 D CB -0.032 40.776 40.800 0.012 0.000 0.996 34 D HN -0.047 nan 8.370 nan 0.000 0.497 35 S N 0.950 116.665 115.700 0.025 0.000 2.382 35 S HA -0.084 4.385 4.470 -0.001 0.000 0.228 35 S C 2.230 176.846 174.600 0.027 0.000 1.027 35 S CA 0.709 58.920 58.200 0.019 0.000 0.991 35 S CB -0.117 63.086 63.200 0.004 0.000 0.823 35 S HN 0.247 nan 8.310 nan 0.000 0.469 36 I N 1.603 122.203 120.570 0.050 0.000 2.233 36 I HA -0.146 4.023 4.170 -0.001 0.000 0.243 36 I C 2.190 178.350 176.117 0.072 0.000 1.093 36 I CA 0.771 62.106 61.300 0.057 0.000 1.380 36 I CB -0.673 37.382 38.000 0.092 0.000 1.067 36 I HN 0.271 nan 8.210 nan 0.000 0.413 37 L N -0.392 120.932 121.223 0.169 0.000 2.275 37 L HA -0.022 4.318 4.340 -0.001 0.000 0.215 37 L C 1.616 178.505 176.870 0.032 0.000 1.119 37 L CA 1.757 56.659 54.840 0.103 0.000 0.790 37 L CB -1.412 40.803 42.059 0.260 0.000 0.919 37 L HN 0.100 nan 8.230 nan 0.000 0.443 38 N N -0.794 117.930 118.700 0.040 0.000 2.463 38 N HA 0.070 4.810 4.740 -0.001 0.000 0.181 38 N C 1.546 177.043 175.510 -0.022 0.000 1.078 38 N CA 0.567 53.625 53.050 0.013 0.000 0.902 38 N CB 0.110 38.611 38.487 0.022 0.000 0.970 38 N HN 0.455 nan 8.380 nan 0.000 0.451 39 L N -0.613 120.591 121.223 -0.032 0.000 2.575 39 L HA 0.292 4.631 4.340 -0.001 0.000 0.228 39 L C 1.050 177.871 176.870 -0.083 0.000 1.075 39 L CA 0.232 55.031 54.840 -0.069 0.000 0.867 39 L CB 0.327 42.355 42.059 -0.051 0.000 1.097 39 L HN 0.097 nan 8.230 nan 0.000 0.485 40 L N -1.050 120.131 121.223 -0.071 0.000 2.200 40 L HA -0.011 4.328 4.340 -0.001 0.000 0.200 40 L C 2.468 179.281 176.870 -0.095 0.000 1.072 40 L CA 1.310 56.097 54.840 -0.087 0.000 0.787 40 L CB -0.878 41.122 42.059 -0.097 0.000 0.957 40 L HN 0.289 nan 8.230 nan 0.000 0.459 41 T N -2.179 112.323 114.554 -0.087 0.000 3.051 41 T HA -0.019 4.330 4.350 -0.001 0.000 0.269 41 T C 1.640 176.305 174.700 -0.058 0.000 1.127 41 T CA 0.872 62.925 62.100 -0.077 0.000 1.107 41 T CB -0.107 68.721 68.868 -0.067 0.000 0.898 41 T HN 0.280 nan 8.240 nan 0.000 0.517 42 A N 0.883 123.658 122.820 -0.075 0.000 2.178 42 A HA 0.308 4.628 4.320 -0.001 0.000 0.211 42 A C 1.241 178.745 177.584 -0.134 0.000 1.157 42 A CA -0.181 51.803 52.037 -0.089 0.000 0.780 42 A CB 0.087 19.010 19.000 -0.129 0.000 0.828 42 A HN 0.302 nan 8.150 nan 0.000 0.476 43 R N 0.336 120.758 120.500 -0.130 0.000 2.732 43 R HA 0.442 4.781 4.340 -0.001 0.000 0.278 43 R C 0.522 176.759 176.300 -0.105 0.000 0.976 43 R CA 0.226 56.244 56.100 -0.135 0.000 0.963 43 R CB 1.381 31.599 30.300 -0.137 0.000 1.150 43 R HN 0.404 nan 8.270 nan 0.000 0.478 44 S N 0.630 116.265 115.700 -0.109 0.000 2.587 44 S HA 0.006 4.475 4.470 -0.001 0.000 0.252 44 S C 0.938 175.468 174.600 -0.117 0.000 1.282 44 S CA -0.110 58.033 58.200 -0.095 0.000 0.977 44 S CB 0.466 63.614 63.200 -0.088 0.000 1.015 44 S HN 0.681 nan 8.310 nan 0.000 0.557 45 N N 0.019 118.658 118.700 -0.102 0.000 2.439 45 N HA 0.117 4.856 4.740 -0.001 0.000 0.176 45 N C 1.845 177.293 175.510 -0.102 0.000 1.029 45 N CA 0.929 53.919 53.050 -0.100 0.000 0.886 45 N CB -0.611 37.828 38.487 -0.080 0.000 1.057 45 N HN 0.690 nan 8.380 nan 0.000 0.437 46 A N 1.269 124.027 122.820 -0.104 0.000 1.902 46 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 46 A C 2.157 179.649 177.584 -0.154 0.000 1.181 46 A CA 1.275 53.251 52.037 -0.102 0.000 0.623 46 A CB -0.573 18.372 19.000 -0.093 0.000 0.818 46 A HN 0.434 nan 8.150 nan 0.000 0.443 47 Q N -0.730 118.919 119.800 -0.253 0.000 1.993 47 Q HA -0.181 4.158 4.340 -0.001 0.000 0.202 47 Q C 2.328 178.186 176.000 -0.238 0.000 0.984 47 Q CA 1.556 57.086 55.803 -0.454 0.000 0.837 47 Q CB -0.260 28.068 28.738 -0.683 0.000 0.902 47 Q HN 0.603 nan 8.270 nan 0.000 0.423 48 R N 0.317 120.722 120.500 -0.158 0.000 2.174 48 R HA -0.212 4.128 4.340 -0.001 0.000 0.253 48 R C 2.247 178.521 176.300 -0.043 0.000 1.165 48 R CA 1.500 57.552 56.100 -0.080 0.000 0.984 48 R CB -0.134 30.109 30.300 -0.095 0.000 0.873 48 R HN 0.346 nan 8.270 nan 0.000 0.456 49 Q N 0.182 119.950 119.800 -0.053 0.000 2.137 49 Q HA -0.112 4.228 4.340 -0.001 0.000 0.198 49 Q C 1.948 177.964 176.000 0.025 0.000 0.960 49 Q CA 1.187 56.978 55.803 -0.019 0.000 0.847 49 Q CB -0.158 28.562 28.738 -0.029 0.000 0.915 49 Q HN 0.442 nan 8.270 nan 0.000 0.448 50 Q N 0.529 120.345 119.800 0.027 0.000 2.096 50 Q HA -0.082 4.258 4.340 -0.001 0.000 0.204 50 Q C 2.169 178.282 176.000 0.188 0.000 0.982 50 Q CA 1.118 56.986 55.803 0.107 0.000 0.850 50 Q CB -0.115 28.703 28.738 0.134 0.000 0.901 50 Q HN 0.338 nan 8.270 nan 0.000 0.422 51 I N 0.109 120.815 120.570 0.226 0.000 2.163 51 I HA -0.336 3.834 4.170 -0.001 0.000 0.243 51 I C 2.293 178.516 176.117 0.177 0.000 1.085 51 I CA 1.063 62.509 61.300 0.244 0.000 1.347 51 I CB -0.488 37.635 38.000 0.205 0.000 1.044 51 I HN 0.234 nan 8.210 nan 0.000 0.408 52 A N -0.079 122.803 122.820 0.104 0.000 1.986 52 A HA -0.286 4.034 4.320 -0.001 0.000 0.220 52 A C 2.296 179.980 177.584 0.167 0.000 1.171 52 A CA 2.156 54.246 52.037 0.089 0.000 0.640 52 A CB -0.584 18.430 19.000 0.024 0.000 0.811 52 A HN 0.565 nan 8.150 nan 0.000 0.451 53 E N -0.769 119.519 120.200 0.146 0.000 2.042 53 E HA -0.128 4.221 4.350 -0.001 0.000 0.189 53 E C 1.749 178.448 176.600 0.164 0.000 0.974 53 E CA 0.566 57.048 56.400 0.136 0.000 0.806 53 E CB -0.092 29.664 29.700 0.094 0.000 0.769 53 E HN 0.469 nan 8.360 nan 0.000 0.451 54 E N 0.308 120.612 120.200 0.174 0.000 2.219 54 E HA -0.208 4.142 4.350 -0.001 0.000 0.198 54 E C 1.719 178.459 176.600 0.234 0.000 0.998 54 E CA 0.727 57.225 56.400 0.165 0.000 0.818 54 E CB -0.307 29.491 29.700 0.164 0.000 0.741 54 E HN 0.303 nan 8.360 nan 0.000 0.477 55 F N 1.715 121.758 119.950 0.155 0.000 2.039 55 F HA -0.156 4.370 4.527 -0.001 0.000 0.294 55 F C 2.410 178.371 175.800 0.267 0.000 1.130 55 F CA 1.626 59.775 58.000 0.248 0.000 1.189 55 F CB -0.179 38.900 39.000 0.132 0.000 0.983 55 F HN -0.156 nan 8.300 nan 0.000 0.471 56 K N -0.459 120.106 120.400 0.275 0.000 2.001 56 K HA -0.217 4.102 4.320 -0.001 0.000 0.214 56 K C 2.009 178.627 176.600 0.029 0.000 1.050 56 K CA 2.418 58.782 56.287 0.128 0.000 0.934 56 K CB -0.716 31.870 32.500 0.144 0.000 0.718 56 K HN 0.268 nan 8.250 nan 0.000 0.443 57 T N 1.838 116.413 114.554 0.035 0.000 2.714 57 T HA -0.198 4.152 4.350 -0.001 0.000 0.268 57 T C 1.742 176.374 174.700 -0.114 0.000 1.036 57 T CA 1.484 63.570 62.100 -0.022 0.000 1.148 57 T CB -0.118 68.749 68.868 -0.002 0.000 0.856 57 T HN 0.154 nan 8.240 nan 0.000 0.462 58 L N -1.175 119.940 121.223 -0.181 0.000 2.084 58 L HA 0.160 4.499 4.340 -0.001 0.000 0.202 58 L C 1.727 178.179 176.870 -0.695 0.000 1.074 58 L CA 1.167 55.703 54.840 -0.506 0.000 0.757 58 L CB -0.265 41.347 42.059 -0.746 0.000 0.918 58 L HN 0.242 nan 8.230 nan 0.000 0.444 59 F N -0.204 119.546 119.950 -0.333 0.000 2.695 59 F HA 0.339 4.865 4.527 -0.001 0.000 0.303 59 F C 1.563 177.217 175.800 -0.244 0.000 1.091 59 F CA 0.184 57.976 58.000 -0.346 0.000 1.300 59 F CB -0.366 38.277 39.000 -0.594 0.000 1.071 59 F HN 0.146 nan 8.300 nan 0.000 0.578 60 G N 1.586 110.355 108.800 -0.052 0.000 2.283 60 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.280 60 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.280 60 G C 0.200 175.115 174.900 0.025 0.000 1.029 60 G CA -0.020 45.072 45.100 -0.012 0.000 0.840 60 G HN 0.414 nan 8.290 nan 0.000 0.505 61 R N -0.559 119.962 120.500 0.036 0.000 2.837 61 R HA 0.457 4.796 4.340 -0.001 0.000 0.271 61 R C -1.328 175.149 176.300 0.295 0.000 0.993 61 R CA -1.032 55.153 56.100 0.142 0.000 0.931 61 R CB 1.459 31.871 30.300 0.186 0.000 1.206 61 R HN 0.168 nan 8.270 nan 0.000 0.474 62 D N 2.511 123.057 120.400 0.244 0.000 2.317 62 D HA 0.086 4.725 4.640 -0.001 0.000 0.234 62 D C 0.901 177.306 176.300 0.174 0.000 1.112 62 D CA -0.128 53.992 54.000 0.200 0.000 0.840 62 D CB 1.446 42.305 40.800 0.098 0.000 1.078 62 D HN 0.444 nan 8.370 nan 0.000 0.486 63 L N 3.829 125.096 121.223 0.073 0.000 2.012 63 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 63 L C 2.313 179.083 176.870 -0.166 0.000 1.073 63 L CA 1.029 55.692 54.840 -0.296 0.000 0.748 63 L CB 0.038 41.782 42.059 -0.524 0.000 0.891 63 L HN 0.368 nan 8.230 nan 0.000 0.431 64 V N 0.174 120.031 119.914 -0.095 0.000 2.392 64 V HA -0.314 3.805 4.120 -0.001 0.000 0.249 64 V C 2.210 178.278 176.094 -0.042 0.000 1.059 64 V CA 1.927 64.182 62.300 -0.074 0.000 1.051 64 V CB -0.844 30.942 31.823 -0.062 0.000 0.658 64 V HN 0.538 nan 8.190 nan 0.000 0.455 65 N N 0.136 118.828 118.700 -0.014 0.000 2.084 65 N HA -0.179 4.561 4.740 -0.001 0.000 0.190 65 N C 1.701 177.213 175.510 0.004 0.000 1.030 65 N CA 1.725 54.779 53.050 0.006 0.000 0.849 65 N CB -0.487 38.017 38.487 0.029 0.000 1.012 65 N HN 0.449 nan 8.380 nan 0.000 0.423 66 D N 0.743 121.147 120.400 0.006 0.000 2.097 66 D HA -0.019 4.620 4.640 -0.001 0.000 0.197 66 D C 2.067 178.348 176.300 -0.032 0.000 0.984 66 D CA 0.657 54.659 54.000 0.003 0.000 0.826 66 D CB -0.051 40.767 40.800 0.031 0.000 0.973 66 D HN 0.196 nan 8.370 nan 0.000 0.460 67 M N 0.180 119.740 119.600 -0.068 0.000 2.108 67 M HA -0.152 4.327 4.480 -0.001 0.000 0.261 67 M C 2.063 178.350 176.300 -0.021 0.000 1.066 67 M CA 1.283 56.550 55.300 -0.055 0.000 1.107 67 M CB -0.014 32.541 32.600 -0.075 0.000 1.356 67 M HN -0.122 nan 8.290 nan 0.000 0.406 68 K N -0.106 120.282 120.400 -0.020 0.000 2.280 68 K HA -0.107 4.213 4.320 -0.001 0.000 0.202 68 K C 1.866 178.463 176.600 -0.004 0.000 1.047 68 K CA 1.640 57.922 56.287 -0.007 0.000 0.942 68 K CB -0.156 32.341 32.500 -0.005 0.000 0.739 68 K HN 0.414 nan 8.250 nan 0.000 0.457 69 S N 0.267 115.963 115.700 -0.006 0.000 2.527 69 S HA -0.007 4.463 4.470 -0.001 0.000 0.222 69 S C 1.153 175.745 174.600 -0.012 0.000 0.985 69 S CA 0.378 58.575 58.200 -0.005 0.000 0.921 69 S CB 0.071 63.271 63.200 0.001 0.000 0.772 69 S HN 0.315 nan 8.310 nan 0.000 0.529 70 E N 0.261 120.451 120.200 -0.018 0.000 2.606 70 E HA 0.338 4.688 4.350 -0.001 0.000 0.224 70 E C -0.300 176.276 176.600 -0.039 0.000 0.930 70 E CA -0.127 56.255 56.400 -0.030 0.000 1.125 70 E CB 0.498 30.176 29.700 -0.037 0.000 1.123 70 E HN 0.420 nan 8.360 nan 0.000 0.522 71 L N 1.516 122.730 121.223 -0.014 0.000 2.325 71 L HA 0.477 4.817 4.340 -0.001 0.000 0.278 71 L C -0.234 176.640 176.870 0.006 0.000 1.023 71 L CA -0.411 54.430 54.840 0.001 0.000 0.811 71 L CB 1.978 44.106 42.059 0.115 0.000 1.249 71 L HN -0.129 nan 8.230 nan 0.000 0.431 72 T N 0.674 115.224 114.554 -0.007 0.000 2.900 72 T HA 0.631 4.980 4.350 -0.001 0.000 0.295 72 T C 0.479 175.167 174.700 -0.021 0.000 1.044 72 T CA 0.275 62.367 62.100 -0.014 0.000 0.995 72 T CB 1.950 70.801 68.868 -0.028 0.000 1.072 72 T HN 0.995 nan 8.240 nan 0.000 0.473 73 G N 2.831 111.609 108.800 -0.038 0.000 2.675 73 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.312 73 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.312 73 G C 1.087 175.915 174.900 -0.120 0.000 1.186 73 G CA 0.984 46.041 45.100 -0.071 0.000 0.965 73 G HN 0.704 nan 8.290 nan 0.000 0.548 74 K N -0.507 119.778 120.400 -0.191 0.000 1.980 74 K HA 0.145 4.464 4.320 -0.001 0.000 0.208 74 K C 2.415 178.837 176.600 -0.296 0.000 1.043 74 K CA 1.481 57.508 56.287 -0.433 0.000 0.938 74 K CB -0.291 31.761 32.500 -0.746 0.000 0.724 74 K HN 0.308 nan 8.250 nan 0.000 0.438 75 F N 3.065 122.875 119.950 -0.233 0.000 2.063 75 F HA -0.294 4.232 4.527 -0.001 0.000 0.298 75 F C 2.693 178.449 175.800 -0.074 0.000 1.109 75 F CA 1.817 59.777 58.000 -0.066 0.000 1.212 75 F CB -0.109 38.878 39.000 -0.021 0.000 0.973 75 F HN 0.172 nan 8.300 nan 0.000 0.480 76 E N 0.744 121.062 120.200 0.196 0.000 2.070 76 E HA -0.292 4.058 4.350 -0.001 0.000 0.197 76 E C 2.130 178.719 176.600 -0.018 0.000 1.004 76 E CA 1.908 58.360 56.400 0.087 0.000 0.805 76 E CB -0.253 29.473 29.700 0.044 0.000 0.744 76 E HN 0.490 nan 8.360 nan 0.000 0.451 77 K N 0.361 120.722 120.400 -0.066 0.000 2.097 77 K HA -0.101 4.219 4.320 -0.001 0.000 0.206 77 K C 2.436 178.987 176.600 -0.083 0.000 1.049 77 K CA 0.978 57.214 56.287 -0.084 0.000 0.933 77 K CB -0.180 32.240 32.500 -0.133 0.000 0.717 77 K HN 0.222 nan 8.250 nan 0.000 0.442 78 L N 0.995 122.145 121.223 -0.122 0.000 2.056 78 L HA -0.152 4.188 4.340 -0.001 0.000 0.207 78 L C 2.180 178.930 176.870 -0.199 0.000 1.078 78 L CA 1.210 55.967 54.840 -0.138 0.000 0.749 78 L CB -0.057 41.912 42.059 -0.150 0.000 0.901 78 L HN 0.175 nan 8.230 nan 0.000 0.433 79 I N -1.779 118.653 120.570 -0.230 0.000 2.406 79 I HA -0.210 3.959 4.170 -0.001 0.000 0.249 79 I C 2.321 178.356 176.117 -0.136 0.000 1.122 79 I CA 0.415 61.591 61.300 -0.208 0.000 1.431 79 I CB -0.130 37.781 38.000 -0.149 0.000 1.087 79 I HN 0.021 nan 8.210 nan 0.000 0.424 80 V N 1.369 121.226 119.914 -0.096 0.000 2.214 80 V HA -0.321 3.798 4.120 -0.001 0.000 0.244 80 V C 2.627 178.656 176.094 -0.109 0.000 1.045 80 V CA 2.188 64.437 62.300 -0.084 0.000 0.993 80 V CB -0.973 30.822 31.823 -0.046 0.000 0.633 80 V HN 0.505 nan 8.190 nan 0.000 0.449 81 A N -1.236 121.541 122.820 -0.072 0.000 2.298 81 A HA -0.164 4.155 4.320 -0.001 0.000 0.215 81 A C 2.067 179.477 177.584 -0.290 0.000 1.193 81 A CA 1.558 53.536 52.037 -0.099 0.000 0.697 81 A CB -0.551 18.473 19.000 0.041 0.000 0.774 81 A HN 0.558 nan 8.150 nan 0.000 0.492 82 L N -1.923 119.168 121.223 -0.220 0.000 2.556 82 L HA 0.129 4.468 4.340 -0.001 0.000 0.226 82 L C 1.871 178.623 176.870 -0.196 0.000 1.089 82 L CA 0.138 54.841 54.840 -0.228 0.000 0.864 82 L CB 0.072 42.012 42.059 -0.199 0.000 1.067 82 L HN 0.304 nan 8.230 nan 0.000 0.477 83 M N -0.733 118.764 119.600 -0.172 0.000 2.492 83 M HA 0.086 4.566 4.480 -0.001 0.000 0.255 83 M C 0.605 176.824 176.300 -0.134 0.000 1.139 83 M CA 0.227 55.443 55.300 -0.140 0.000 1.096 83 M CB -0.355 32.172 32.600 -0.122 0.000 1.360 83 M HN -0.154 nan 8.290 nan 0.000 0.480 84 K N 2.294 122.599 120.400 -0.159 0.000 2.484 84 K HA 0.055 4.374 4.320 -0.001 0.000 0.280 84 K C -2.320 174.234 176.600 -0.077 0.000 1.013 84 K CA -0.933 55.280 56.287 -0.122 0.000 1.029 84 K CB 0.013 32.469 32.500 -0.073 0.000 0.902 84 K HN -0.039 nan 8.250 nan 0.000 0.481 85 P HA -0.024 nan 4.420 nan 0.000 0.265 85 P C 0.078 177.396 177.300 0.030 0.000 1.187 85 P CA 0.134 63.223 63.100 -0.019 0.000 0.766 85 P CB 0.866 32.557 31.700 -0.015 0.000 0.820 86 S N 2.787 118.498 115.700 0.018 0.000 2.365 86 S HA -0.233 4.237 4.470 -0.001 0.000 0.221 86 S C 1.682 176.345 174.600 0.105 0.000 1.037 86 S CA 1.404 59.638 58.200 0.058 0.000 1.060 86 S CB -0.592 62.624 63.200 0.027 0.000 0.974 86 S HN 0.513 nan 8.310 nan 0.000 0.427 87 R N 0.668 121.209 120.500 0.069 0.000 2.204 87 R HA -0.123 4.216 4.340 -0.001 0.000 0.253 87 R C 1.822 178.179 176.300 0.095 0.000 1.172 87 R CA 1.298 57.441 56.100 0.071 0.000 0.994 87 R CB -0.502 29.823 30.300 0.042 0.000 0.874 87 R HN 0.420 nan 8.270 nan 0.000 0.462 88 L N -2.136 119.151 121.223 0.106 0.000 2.609 88 L HA 0.082 4.421 4.340 -0.001 0.000 0.230 88 L C 1.905 178.909 176.870 0.223 0.000 1.087 88 L CA -0.185 54.730 54.840 0.125 0.000 0.874 88 L CB -0.330 41.759 42.059 0.050 0.000 1.114 88 L HN 0.006 nan 8.230 nan 0.000 0.488 89 Y N 2.185 122.547 120.300 0.103 0.000 2.062 89 Y HA -0.396 4.154 4.550 -0.001 0.000 0.276 89 Y C 2.264 178.320 175.900 0.259 0.000 1.189 89 Y CA 1.900 60.099 58.100 0.166 0.000 1.130 89 Y CB -0.339 38.185 38.460 0.106 0.000 0.959 89 Y HN 0.238 nan 8.280 nan 0.000 0.499 90 D N -0.198 120.222 120.400 0.033 0.000 2.087 90 D HA -0.220 4.420 4.640 -0.001 0.000 0.192 90 D C 2.314 178.640 176.300 0.043 0.000 0.993 90 D CA 1.799 55.759 54.000 -0.066 0.000 0.828 90 D CB -0.682 40.145 40.800 0.044 0.000 0.968 90 D HN 0.470 nan 8.370 nan 0.000 0.448 91 A N 0.348 123.285 122.820 0.195 0.000 1.986 91 A HA -0.248 4.071 4.320 -0.001 0.000 0.220 91 A C 2.128 179.984 177.584 0.454 0.000 1.171 91 A CA 1.495 53.765 52.037 0.388 0.000 0.640 91 A CB -0.968 18.322 19.000 0.483 0.000 0.811 91 A HN 0.380 nan 8.150 nan 0.000 0.451 92 Y N 0.696 121.131 120.300 0.226 0.000 2.089 92 Y HA -0.188 4.361 4.550 -0.001 0.000 0.282 92 Y C 2.321 178.278 175.900 0.095 0.000 1.139 92 Y CA 2.086 60.323 58.100 0.229 0.000 1.123 92 Y CB -0.369 38.182 38.460 0.152 0.000 0.980 92 Y HN 0.311 nan 8.280 nan 0.000 0.493 93 E N 0.663 120.717 120.200 -0.244 0.000 2.049 93 E HA -0.237 4.112 4.350 -0.001 0.000 0.198 93 E C 2.429 178.947 176.600 -0.138 0.000 1.007 93 E CA 1.722 57.932 56.400 -0.316 0.000 0.809 93 E CB -0.809 28.687 29.700 -0.340 0.000 0.749 93 E HN 0.566 nan 8.360 nan 0.000 0.450 94 L N 0.609 121.803 121.223 -0.049 0.000 1.990 94 L HA -0.248 4.092 4.340 -0.001 0.000 0.213 94 L C 2.586 179.474 176.870 0.030 0.000 1.072 94 L CA 1.582 56.423 54.840 0.001 0.000 0.755 94 L CB -0.445 41.633 42.059 0.031 0.000 0.889 94 L HN 0.084 nan 8.230 nan 0.000 0.432 95 K N -0.461 119.993 120.400 0.091 0.000 2.103 95 K HA -0.269 4.050 4.320 -0.001 0.000 0.207 95 K C 2.080 178.581 176.600 -0.165 0.000 1.048 95 K CA 1.651 57.888 56.287 -0.083 0.000 0.930 95 K CB -0.323 31.764 32.500 -0.689 0.000 0.716 95 K HN 0.326 nan 8.250 nan 0.000 0.444 96 H N -0.671 118.234 119.070 -0.275 0.000 2.353 96 H HA 0.034 4.589 4.556 -0.001 0.000 0.300 96 H C 1.568 176.826 175.328 -0.118 0.000 1.090 96 H CA 1.998 57.904 56.048 -0.237 0.000 1.327 96 H CB -0.239 29.331 29.762 -0.321 0.000 1.383 96 H HN 0.282 nan 8.280 nan 0.000 0.508 97 A N 0.277 123.078 122.820 -0.032 0.000 1.972 97 A HA -0.093 4.226 4.320 -0.001 0.000 0.219 97 A C 2.399 179.938 177.584 -0.075 0.000 1.169 97 A CA 1.487 53.499 52.037 -0.041 0.000 0.635 97 A CB -0.688 18.300 19.000 -0.020 0.000 0.810 97 A HN 0.487 nan 8.150 nan 0.000 0.446 98 L N -0.607 120.569 121.223 -0.079 0.000 2.179 98 L HA -0.033 4.306 4.340 -0.001 0.000 0.208 98 L C 0.842 177.665 176.870 -0.079 0.000 1.096 98 L CA 0.391 55.192 54.840 -0.064 0.000 0.779 98 L CB -0.344 41.690 42.059 -0.042 0.000 0.922 98 L HN 0.239 nan 8.230 nan 0.000 0.443 99 K N 0.646 120.974 120.400 -0.121 0.000 2.397 99 K HA 0.311 4.630 4.320 -0.001 0.000 0.265 99 K C 0.485 177.027 176.600 -0.096 0.000 0.982 99 K CA 0.627 56.846 56.287 -0.114 0.000 0.931 99 K CB -0.041 32.368 32.500 -0.152 0.000 0.943 99 K HN 0.181 nan 8.250 nan 0.000 0.501 100 G N -0.270 108.488 108.800 -0.071 0.000 2.690 100 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.686 100 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.686 100 G C 0.355 175.232 174.900 -0.038 0.000 1.277 100 G CA -0.399 44.669 45.100 -0.053 0.000 0.799 100 G HN 0.629 nan 8.290 nan 0.000 0.613 101 A N 0.243 123.046 122.820 -0.029 0.000 2.248 101 A HA 0.518 4.837 4.320 -0.001 0.000 0.210 101 A C 1.807 179.379 177.584 -0.021 0.000 1.174 101 A CA 2.315 54.339 52.037 -0.022 0.000 0.750 101 A CB -0.455 18.535 19.000 -0.018 0.000 0.780 101 A HN 2.269 nan 8.150 nan 0.000 0.478 102 G N -2.298 106.486 108.800 -0.025 0.000 2.857 102 G HA2 0.582 4.541 3.960 -0.001 0.000 0.217 102 G HA3 0.582 4.541 3.960 -0.001 0.000 0.217 102 G C -0.605 174.280 174.900 -0.025 0.000 1.357 102 G CA 0.154 45.240 45.100 -0.022 0.000 1.033 102 G HN 0.268 nan 8.290 nan 0.000 0.571 103 T N -0.599 113.943 114.554 -0.021 0.000 2.983 103 T HA 0.185 4.534 4.350 -0.001 0.000 0.357 103 T C -2.018 172.678 174.700 -0.006 0.000 1.830 103 T CA -0.667 61.422 62.100 -0.019 0.000 1.080 103 T CB 1.868 70.736 68.868 0.000 0.000 1.675 103 T HN 0.456 nan 8.240 nan 0.000 0.497 104 D N 1.541 121.939 120.400 -0.004 0.000 2.557 104 D HA 0.255 4.894 4.640 -0.001 0.000 0.236 104 D C 0.935 177.249 176.300 0.023 0.000 1.154 104 D CA -0.172 53.833 54.000 0.007 0.000 0.985 104 D CB 0.791 41.599 40.800 0.013 0.000 1.010 104 D HN 0.467 nan 8.370 nan 0.000 0.516 105 E N 1.604 121.831 120.200 0.045 0.000 2.108 105 E HA -0.312 4.037 4.350 -0.001 0.000 0.203 105 E C 2.021 178.690 176.600 0.114 0.000 1.022 105 E CA 2.128 58.599 56.400 0.119 0.000 0.823 105 E CB -0.020 29.709 29.700 0.047 0.000 0.744 105 E HN 0.576 nan 8.360 nan 0.000 0.456 106 K N 0.497 120.928 120.400 0.051 0.000 2.089 106 K HA -0.205 4.115 4.320 -0.001 0.000 0.210 106 K C 1.997 178.624 176.600 0.045 0.000 1.048 106 K CA 1.870 58.189 56.287 0.053 0.000 0.926 106 K CB -0.642 31.873 32.500 0.025 0.000 0.714 106 K HN 0.019 nan 8.250 nan 0.000 0.448 107 V N 1.884 121.797 119.914 -0.002 0.000 2.332 107 V HA -0.235 3.884 4.120 -0.001 0.000 0.248 107 V C 2.483 178.575 176.094 -0.003 0.000 1.055 107 V CA 1.787 64.062 62.300 -0.042 0.000 1.038 107 V CB -0.541 31.226 31.823 -0.093 0.000 0.651 107 V HN 0.314 nan 8.190 nan 0.000 0.450 108 L N -0.372 120.865 121.223 0.023 0.000 1.994 108 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 108 L C 2.687 179.576 176.870 0.031 0.000 1.071 108 L CA 2.166 57.016 54.840 0.016 0.000 0.745 108 L CB -1.270 40.811 42.059 0.036 0.000 0.892 108 L HN 0.332 nan 8.230 nan 0.000 0.431 109 T N -0.970 113.646 114.554 0.102 0.000 2.665 109 T HA -0.266 4.084 4.350 -0.001 0.000 0.268 109 T C 1.680 176.442 174.700 0.103 0.000 1.035 109 T CA 1.637 63.805 62.100 0.113 0.000 1.151 109 T CB -0.232 68.750 68.868 0.191 0.000 0.862 109 T HN 0.361 nan 8.240 nan 0.000 0.438 110 E N 0.607 120.885 120.200 0.130 0.000 2.007 110 E HA -0.162 4.188 4.350 -0.001 0.000 0.203 110 E C 2.233 178.924 176.600 0.152 0.000 1.020 110 E CA 1.557 58.070 56.400 0.188 0.000 0.845 110 E CB -0.282 29.481 29.700 0.105 0.000 0.779 110 E HN 0.461 nan 8.360 nan 0.000 0.466 111 I N 0.745 121.360 120.570 0.075 0.000 2.163 111 I HA -0.322 3.847 4.170 -0.001 0.000 0.243 111 I C 2.545 178.688 176.117 0.043 0.000 1.085 111 I CA 1.151 62.484 61.300 0.054 0.000 1.347 111 I CB -0.385 37.623 38.000 0.013 0.000 1.044 111 I HN 0.242 nan 8.210 nan 0.000 0.408 112 I N 0.972 121.550 120.570 0.014 0.000 2.113 112 I HA -0.280 3.889 4.170 -0.001 0.000 0.238 112 I C 2.864 178.983 176.117 0.003 0.000 1.070 112 I CA 1.563 62.858 61.300 -0.009 0.000 1.332 112 I CB -0.674 37.296 38.000 -0.049 0.000 1.044 112 I HN 0.163 nan 8.210 nan 0.000 0.402 113 A N -0.147 122.674 122.820 0.002 0.000 1.940 113 A HA -0.268 4.052 4.320 -0.001 0.000 0.219 113 A C 2.504 180.092 177.584 0.007 0.000 1.176 113 A CA 2.446 54.469 52.037 -0.023 0.000 0.631 113 A CB -0.857 18.100 19.000 -0.072 0.000 0.814 113 A HN 0.452 nan 8.150 nan 0.000 0.446 114 S N -1.134 114.618 115.700 0.087 0.000 2.371 114 S HA -0.014 4.455 4.470 -0.001 0.000 0.224 114 S C 1.083 175.747 174.600 0.107 0.000 1.029 114 S CA 0.395 58.690 58.200 0.158 0.000 0.978 114 S CB -0.220 63.124 63.200 0.239 0.000 0.833 114 S HN 0.470 nan 8.310 nan 0.000 0.466 115 R N 2.606 123.151 120.500 0.075 0.000 2.441 115 R HA 0.321 4.661 4.340 -0.001 0.000 0.284 115 R C 0.663 176.990 176.300 0.045 0.000 1.070 115 R CA 0.196 56.333 56.100 0.061 0.000 1.047 115 R CB 0.768 31.099 30.300 0.052 0.000 1.016 115 R HN 0.499 nan 8.270 nan 0.000 0.477 116 T N 0.291 114.872 114.554 0.046 0.000 2.748 116 T HA 0.120 4.470 4.350 -0.001 0.000 0.304 116 T C -1.605 173.111 174.700 0.027 0.000 1.041 116 T CA -1.248 60.873 62.100 0.036 0.000 1.033 116 T CB 0.629 69.519 68.868 0.038 0.000 0.995 116 T HN 0.292 nan 8.240 nan 0.000 0.536 117 P HA -0.023 nan 4.420 nan 0.000 0.215 117 P C 1.468 178.779 177.300 0.019 0.000 1.157 117 P CA 0.978 64.088 63.100 0.015 0.000 0.863 117 P CB -0.010 31.697 31.700 0.012 0.000 0.787 118 E N -0.113 120.100 120.200 0.022 0.000 2.097 118 E HA -0.218 4.132 4.350 -0.001 0.000 0.196 118 E C 1.912 178.530 176.600 0.029 0.000 1.000 118 E CA 1.427 57.842 56.400 0.024 0.000 0.804 118 E CB -0.702 29.013 29.700 0.025 0.000 0.740 118 E HN 0.440 nan 8.360 nan 0.000 0.454 119 E N 0.042 120.262 120.200 0.034 0.000 2.015 119 E HA -0.126 4.224 4.350 -0.001 0.000 0.191 119 E C 2.270 178.893 176.600 0.037 0.000 0.991 119 E CA 0.740 57.165 56.400 0.041 0.000 0.802 119 E CB -0.248 29.480 29.700 0.048 0.000 0.759 119 E HN 0.182 nan 8.360 nan 0.000 0.447 120 L N 0.986 122.226 121.223 0.028 0.000 2.043 120 L HA -0.261 4.078 4.340 -0.001 0.000 0.212 120 L C 2.703 179.584 176.870 0.019 0.000 1.075 120 L CA 1.359 56.209 54.840 0.017 0.000 0.752 120 L CB -0.341 41.720 42.059 0.004 0.000 0.891 120 L HN 0.121 nan 8.230 nan 0.000 0.432 121 R N -0.398 120.114 120.500 0.020 0.000 2.088 121 R HA -0.178 4.161 4.340 -0.001 0.000 0.232 121 R C 2.288 178.608 176.300 0.033 0.000 1.136 121 R CA 1.561 57.673 56.100 0.022 0.000 0.926 121 R CB -0.730 29.582 30.300 0.019 0.000 0.837 121 R HN 0.367 nan 8.270 nan 0.000 0.429 122 A N 0.944 123.786 122.820 0.037 0.000 2.131 122 A HA -0.134 4.185 4.320 -0.001 0.000 0.220 122 A C 2.072 179.692 177.584 0.061 0.000 1.158 122 A CA 1.192 53.256 52.037 0.045 0.000 0.665 122 A CB -0.518 18.507 19.000 0.043 0.000 0.795 122 A HN 0.241 nan 8.150 nan 0.000 0.460 123 I N -1.204 119.404 120.570 0.063 0.000 2.296 123 I HA -0.181 3.989 4.170 -0.001 0.000 0.242 123 I C 2.326 178.510 176.117 0.112 0.000 1.087 123 I CA 1.186 62.539 61.300 0.089 0.000 1.393 123 I CB -0.331 37.710 38.000 0.069 0.000 1.093 123 I HN 0.217 nan 8.210 nan 0.000 0.421 124 K N 0.622 121.063 120.400 0.069 0.000 2.127 124 K HA -0.267 4.052 4.320 -0.001 0.000 0.208 124 K C 2.138 178.811 176.600 0.122 0.000 1.047 124 K CA 1.631 57.960 56.287 0.070 0.000 0.927 124 K CB -0.141 32.374 32.500 0.025 0.000 0.716 124 K HN 0.404 nan 8.250 nan 0.000 0.450 125 Q N -0.138 119.719 119.800 0.096 0.000 1.965 125 Q HA -0.131 4.208 4.340 -0.001 0.000 0.200 125 Q C 2.359 178.421 176.000 0.103 0.000 0.981 125 Q CA 1.324 57.178 55.803 0.087 0.000 0.834 125 Q CB -0.309 28.463 28.738 0.057 0.000 0.900 125 Q HN 0.363 nan 8.270 nan 0.000 0.426 126 A N 0.909 123.787 122.820 0.096 0.000 1.881 126 A HA -0.305 4.014 4.320 -0.001 0.000 0.219 126 A C 1.985 179.623 177.584 0.089 0.000 1.215 126 A CA 2.089 54.170 52.037 0.073 0.000 0.648 126 A CB -1.411 17.640 19.000 0.086 0.000 0.832 126 A HN 0.552 nan 8.150 nan 0.000 0.455 127 Y N 0.359 120.707 120.300 0.081 0.000 2.102 127 Y HA -0.303 4.246 4.550 -0.001 0.000 0.280 127 Y C 2.434 178.429 175.900 0.158 0.000 1.178 127 Y CA 2.658 60.870 58.100 0.188 0.000 1.146 127 Y CB -0.398 38.174 38.460 0.188 0.000 0.968 127 Y HN 0.570 nan 8.280 nan 0.000 0.504 128 E N -0.138 120.237 120.200 0.291 0.000 2.017 128 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 128 E C 2.017 178.647 176.600 0.050 0.000 0.997 128 E CA 1.837 58.348 56.400 0.185 0.000 0.804 128 E CB -0.154 29.639 29.700 0.155 0.000 0.757 128 E HN 0.686 nan 8.360 nan 0.000 0.448 129 E N 0.081 120.293 120.200 0.020 0.000 2.160 129 E HA -0.205 4.144 4.350 -0.001 0.000 0.195 129 E C 1.969 178.510 176.600 -0.098 0.000 0.991 129 E CA 0.988 57.373 56.400 -0.025 0.000 0.810 129 E CB -0.001 29.687 29.700 -0.020 0.000 0.742 129 E HN 0.239 nan 8.360 nan 0.000 0.466 130 E N -0.283 119.798 120.200 -0.199 0.000 2.190 130 E HA -0.032 4.318 4.350 -0.001 0.000 0.191 130 E C 0.906 177.190 176.600 -0.526 0.000 0.978 130 E CA 0.808 56.955 56.400 -0.421 0.000 0.839 130 E CB 0.237 29.547 29.700 -0.650 0.000 0.787 130 E HN 0.411 nan 8.360 nan 0.000 0.473 131 Y N -0.430 119.747 120.300 -0.204 0.000 2.500 131 Y HA 0.343 4.892 4.550 -0.001 0.000 0.246 131 Y C 1.114 176.937 175.900 -0.129 0.000 1.146 131 Y CA -0.046 57.915 58.100 -0.232 0.000 1.230 131 Y CB 0.788 38.939 38.460 -0.514 0.000 1.214 131 Y HN 0.007 nan 8.280 nan 0.000 0.526 132 G N 1.844 110.668 108.800 0.040 0.000 2.371 132 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.299 132 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.299 132 G C -0.136 174.814 174.900 0.084 0.000 1.014 132 G CA 0.723 45.855 45.100 0.054 0.000 1.097 132 G HN 0.458 nan 8.290 nan 0.000 0.512 133 S N -1.365 114.414 115.700 0.132 0.000 2.587 133 S HA 0.575 5.044 4.470 -0.001 0.000 0.269 133 S C -0.903 173.844 174.600 0.244 0.000 1.154 133 S CA -1.028 57.274 58.200 0.169 0.000 0.824 133 S CB 1.716 65.027 63.200 0.185 0.000 1.118 133 S HN 0.448 nan 8.310 nan 0.000 0.462 134 N N 1.032 119.838 118.700 0.176 0.000 2.439 134 N HA 0.180 4.919 4.740 -0.001 0.000 0.249 134 N C 0.930 176.485 175.510 0.076 0.000 1.003 134 N CA -0.531 52.599 53.050 0.134 0.000 0.942 134 N CB 1.116 39.642 38.487 0.064 0.000 1.115 134 N HN 0.691 nan 8.380 nan 0.000 0.505 135 L N 4.941 126.158 121.223 -0.010 0.000 2.026 135 L HA -0.268 4.071 4.340 -0.001 0.000 0.231 135 L C 2.121 178.843 176.870 -0.247 0.000 1.095 135 L CA 2.185 56.767 54.840 -0.431 0.000 0.810 135 L CB -0.903 40.877 42.059 -0.465 0.000 0.909 135 L HN 0.761 nan 8.230 nan 0.000 0.444 136 E N -1.051 119.065 120.200 -0.140 0.000 2.070 136 E HA -0.302 4.047 4.350 -0.001 0.000 0.197 136 E C 1.802 178.357 176.600 -0.075 0.000 1.004 136 E CA 1.846 58.185 56.400 -0.101 0.000 0.805 136 E CB -0.205 29.457 29.700 -0.063 0.000 0.744 136 E HN 0.676 nan 8.360 nan 0.000 0.451 137 D N 0.815 121.191 120.400 -0.041 0.000 2.123 137 D HA -0.179 4.460 4.640 -0.001 0.000 0.196 137 D C 1.603 177.891 176.300 -0.020 0.000 0.992 137 D CA 1.228 55.218 54.000 -0.018 0.000 0.833 137 D CB -0.415 40.392 40.800 0.012 0.000 0.954 137 D HN 0.292 nan 8.370 nan 0.000 0.455 138 D N 0.137 120.523 120.400 -0.024 0.000 2.084 138 D HA -0.092 4.547 4.640 -0.001 0.000 0.196 138 D C 2.358 178.627 176.300 -0.051 0.000 0.985 138 D CA 0.551 54.541 54.000 -0.017 0.000 0.826 138 D CB -0.206 40.602 40.800 0.012 0.000 0.978 138 D HN 0.036 nan 8.370 nan 0.000 0.456 139 V N 1.558 121.415 119.914 -0.096 0.000 2.220 139 V HA -0.299 3.820 4.120 -0.001 0.000 0.250 139 V C 2.796 178.853 176.094 -0.063 0.000 1.053 139 V CA 1.756 63.999 62.300 -0.095 0.000 1.019 139 V CB -0.967 30.779 31.823 -0.129 0.000 0.646 139 V HN 0.044 nan 8.190 nan 0.000 0.455 140 V N 0.920 120.796 119.914 -0.063 0.000 2.527 140 V HA -0.264 3.856 4.120 -0.001 0.000 0.255 140 V C 2.544 178.620 176.094 -0.030 0.000 1.081 140 V CA 2.137 64.409 62.300 -0.047 0.000 1.092 140 V CB -1.671 30.125 31.823 -0.044 0.000 0.673 140 V HN 0.684 nan 8.190 nan 0.000 0.470 141 G N -0.713 108.071 108.800 -0.027 0.000 2.432 141 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.219 141 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.219 141 G C 1.240 176.131 174.900 -0.014 0.000 1.135 141 G CA 1.051 46.141 45.100 -0.017 0.000 0.767 141 G HN 0.569 nan 8.290 nan 0.000 0.550 142 D N -0.421 119.971 120.400 -0.014 0.000 2.379 142 D HA 0.040 4.679 4.640 -0.001 0.000 0.218 142 D C 1.756 178.067 176.300 0.019 0.000 1.006 142 D CA 0.895 54.893 54.000 -0.003 0.000 0.893 142 D CB 0.283 41.079 40.800 -0.007 0.000 1.019 142 D HN 0.408 nan 8.370 nan 0.000 0.503 143 T N -0.605 113.962 114.554 0.022 0.000 2.814 143 T HA 0.516 4.865 4.350 -0.001 0.000 0.284 143 T C 0.490 175.222 174.700 0.053 0.000 0.998 143 T CA -0.510 61.635 62.100 0.076 0.000 0.935 143 T CB 1.957 70.855 68.868 0.049 0.000 1.167 143 T HN 0.102 nan 8.240 nan 0.000 0.545 144 S N -1.925 113.833 115.700 0.097 0.000 2.727 144 S HA 0.717 5.186 4.470 -0.001 0.000 0.278 144 S C 0.645 175.271 174.600 0.043 0.000 1.186 144 S CA -0.257 57.965 58.200 0.036 0.000 0.836 144 S CB 0.669 63.878 63.200 0.016 0.000 1.186 144 S HN 2.220 nan 8.310 nan 0.000 0.499 145 G N 0.665 109.441 108.800 -0.040 0.000 2.564 145 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.309 145 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.309 145 G C 0.325 175.159 174.900 -0.109 0.000 1.320 145 G CA 0.925 45.959 45.100 -0.110 0.000 0.941 145 G HN 1.170 nan 8.290 nan 0.000 0.543 146 Y N -0.866 119.465 120.300 0.052 0.000 2.497 146 Y HA 0.010 4.559 4.550 -0.001 0.000 0.292 146 Y C 2.504 178.452 175.900 0.079 0.000 1.137 146 Y CA 1.590 59.718 58.100 0.047 0.000 1.285 146 Y CB -0.195 38.286 38.460 0.034 0.000 0.991 146 Y HN 0.551 nan 8.280 nan 0.000 0.556 147 Y N 1.295 121.651 120.300 0.093 0.000 2.070 147 Y HA -0.351 4.198 4.550 -0.001 0.000 0.279 147 Y C 2.539 178.455 175.900 0.026 0.000 1.134 147 Y CA 2.010 60.136 58.100 0.044 0.000 1.113 147 Y CB -1.016 37.452 38.460 0.013 0.000 0.981 147 Y HN 0.183 nan 8.280 nan 0.000 0.487 148 Q N 0.301 120.081 119.800 -0.034 0.000 1.954 148 Q HA -0.352 3.987 4.340 -0.001 0.000 0.215 148 Q C 2.316 178.243 176.000 -0.121 0.000 1.026 148 Q CA 3.108 58.833 55.803 -0.130 0.000 0.881 148 Q CB -0.353 28.357 28.738 -0.047 0.000 0.977 148 Q HN 0.523 nan 8.270 nan 0.000 0.416 149 R N -0.516 119.960 120.500 -0.039 0.000 2.154 149 R HA -0.221 4.118 4.340 -0.001 0.000 0.248 149 R C 2.308 178.605 176.300 -0.004 0.000 1.155 149 R CA 1.721 57.819 56.100 -0.004 0.000 0.979 149 R CB -0.438 29.900 30.300 0.064 0.000 0.869 149 R HN 0.400 nan 8.270 nan 0.000 0.452 150 M N 0.844 120.439 119.600 -0.007 0.000 2.099 150 M HA -0.094 4.385 4.480 -0.001 0.000 0.262 150 M C 1.854 178.103 176.300 -0.086 0.000 1.067 150 M CA 1.639 56.927 55.300 -0.020 0.000 1.124 150 M CB -0.203 32.394 32.600 -0.005 0.000 1.353 150 M HN 0.081 nan 8.290 nan 0.000 0.410 151 L N -1.253 119.861 121.223 -0.183 0.000 1.970 151 L HA -0.234 4.105 4.340 -0.001 0.000 0.212 151 L C 2.280 179.076 176.870 -0.124 0.000 1.071 151 L CA 1.365 56.086 54.840 -0.199 0.000 0.751 151 L CB -1.071 40.798 42.059 -0.317 0.000 0.889 151 L HN 0.143 nan 8.230 nan 0.000 0.432 152 V N -0.472 119.376 119.914 -0.111 0.000 2.278 152 V HA -0.325 3.794 4.120 -0.001 0.000 0.251 152 V C 2.439 178.503 176.094 -0.050 0.000 1.062 152 V CA 1.967 64.223 62.300 -0.075 0.000 1.038 152 V CB -0.687 31.102 31.823 -0.058 0.000 0.646 152 V HN 0.252 nan 8.190 nan 0.000 0.447 153 V N -0.273 119.619 119.914 -0.037 0.000 2.392 153 V HA -0.270 3.849 4.120 -0.001 0.000 0.249 153 V C 2.276 178.355 176.094 -0.024 0.000 1.059 153 V CA 2.133 64.422 62.300 -0.019 0.000 1.051 153 V CB -0.603 31.219 31.823 -0.002 0.000 0.658 153 V HN 0.468 nan 8.190 nan 0.000 0.455 154 L N -0.969 120.232 121.223 -0.036 0.000 2.056 154 L HA -0.148 4.192 4.340 -0.001 0.000 0.207 154 L C 2.419 179.268 176.870 -0.034 0.000 1.078 154 L CA 1.327 56.146 54.840 -0.034 0.000 0.749 154 L CB -0.610 41.421 42.059 -0.046 0.000 0.901 154 L HN 0.268 nan 8.230 nan 0.000 0.433 155 L N -0.461 120.732 121.223 -0.049 0.000 2.043 155 L HA -0.259 4.080 4.340 -0.001 0.000 0.212 155 L C 2.708 179.560 176.870 -0.030 0.000 1.075 155 L CA 1.031 55.842 54.840 -0.048 0.000 0.752 155 L CB -0.662 41.358 42.059 -0.065 0.000 0.891 155 L HN 0.378 nan 8.230 nan 0.000 0.432 156 Q N 0.163 119.948 119.800 -0.025 0.000 2.458 156 Q HA -0.156 4.183 4.340 -0.001 0.000 0.215 156 Q C 1.419 177.413 176.000 -0.010 0.000 0.989 156 Q CA 0.932 56.726 55.803 -0.015 0.000 0.895 156 Q CB -0.802 27.928 28.738 -0.013 0.000 0.934 156 Q HN 0.518 nan 8.270 nan 0.000 0.475 157 A N 1.530 124.344 122.820 -0.010 0.000 2.500 157 A HA -0.224 4.095 4.320 -0.001 0.000 0.296 157 A C 0.342 177.925 177.584 -0.001 0.000 1.469 157 A CA 0.903 52.938 52.037 -0.004 0.000 0.793 157 A CB -1.690 17.310 19.000 -0.000 0.000 1.042 157 A HN 0.447 nan 8.150 nan 0.000 0.409 158 N N -0.448 118.250 118.700 -0.003 0.000 2.401 158 N HA 0.069 4.808 4.740 -0.001 0.000 0.264 158 N C 0.284 175.792 175.510 -0.004 0.000 1.238 158 N CA -0.196 52.852 53.050 -0.003 0.000 0.889 158 N CB 0.439 38.923 38.487 -0.005 0.000 1.196 158 N HN 0.745 nan 8.380 nan 0.000 0.511 159 R N 1.585 122.084 120.500 -0.001 0.000 2.538 159 R HA -0.039 4.301 4.340 -0.001 0.000 0.282 159 R C -0.431 175.866 176.300 -0.004 0.000 1.009 159 R CA 0.034 56.134 56.100 -0.001 0.000 1.063 159 R CB 0.345 30.647 30.300 0.003 0.000 0.945 159 R HN 0.079 nan 8.270 nan 0.000 0.414 160 D N 5.483 125.877 120.400 -0.009 0.000 2.515 160 D HA -0.023 4.616 4.640 -0.001 0.000 0.232 160 D C -2.075 174.216 176.300 -0.015 0.000 1.157 160 D CA -0.358 53.631 54.000 -0.019 0.000 0.871 160 D CB 0.450 41.227 40.800 -0.037 0.000 1.200 160 D HN 0.419 nan 8.370 nan 0.000 0.466 161 P HA 0.090 nan 4.420 nan 0.000 0.273 161 P C -0.802 176.489 177.300 -0.014 0.000 1.250 161 P CA -0.208 62.885 63.100 -0.013 0.000 0.793 161 P CB 0.544 32.236 31.700 -0.014 0.000 1.011 162 D N 0.466 120.862 120.400 -0.006 0.000 2.467 162 D HA 0.239 4.879 4.640 -0.001 0.000 0.220 162 D C 0.372 176.668 176.300 -0.007 0.000 1.103 162 D CA 0.142 54.140 54.000 -0.003 0.000 0.886 162 D CB 0.074 40.878 40.800 0.006 0.000 1.025 162 D HN 0.195 nan 8.370 nan 0.000 0.514 163 T N -0.207 114.338 114.554 -0.016 0.000 2.886 163 T HA 0.693 5.042 4.350 -0.001 0.000 0.259 163 T C 0.566 175.259 174.700 -0.012 0.000 1.125 163 T CA -0.680 61.409 62.100 -0.017 0.000 0.988 163 T CB 0.274 69.124 68.868 -0.029 0.000 2.203 163 T HN 0.294 nan 8.240 nan 0.000 0.552 164 A N 0.443 123.254 122.820 -0.015 0.000 2.271 164 A HA 0.613 4.932 4.320 -0.001 0.000 0.288 164 A C -0.192 177.388 177.584 -0.008 0.000 1.094 164 A CA -0.540 51.492 52.037 -0.008 0.000 0.828 164 A CB -0.166 18.829 19.000 -0.009 0.000 1.091 164 A HN 0.580 nan 8.150 nan 0.000 0.493 165 I N 1.716 122.290 120.570 0.006 0.000 2.371 165 I HA 0.140 4.309 4.170 -0.001 0.000 0.290 165 I C -0.065 176.060 176.117 0.014 0.000 1.028 165 I CA 0.147 61.461 61.300 0.023 0.000 1.345 165 I CB 1.075 39.097 38.000 0.037 0.000 1.407 165 I HN 0.625 nan 8.210 nan 0.000 0.501 166 D N 6.630 127.037 120.400 0.013 0.000 2.505 166 D HA 0.072 4.711 4.640 -0.001 0.000 0.242 166 D C 0.686 177.008 176.300 0.037 0.000 1.136 166 D CA -0.365 53.637 54.000 0.004 0.000 0.954 166 D CB 0.745 41.524 40.800 -0.036 0.000 1.002 166 D HN 0.366 nan 8.370 nan 0.000 0.512 167 D N 2.624 123.044 120.400 0.034 0.000 2.192 167 D HA -0.287 4.353 4.640 -0.001 0.000 0.189 167 D C 1.871 178.195 176.300 0.039 0.000 1.007 167 D CA 1.784 55.805 54.000 0.036 0.000 0.859 167 D CB -0.221 40.592 40.800 0.020 0.000 0.936 167 D HN 0.574 nan 8.370 nan 0.000 0.447 168 A N 0.928 123.764 122.820 0.025 0.000 1.896 168 A HA -0.332 3.988 4.320 -0.001 0.000 0.220 168 A C 2.207 179.814 177.584 0.038 0.000 1.206 168 A CA 2.507 54.558 52.037 0.023 0.000 0.647 168 A CB -1.024 17.982 19.000 0.011 0.000 0.828 168 A HN 0.322 nan 8.150 nan 0.000 0.455 169 Q N -0.813 119.013 119.800 0.043 0.000 2.181 169 Q HA -0.109 4.231 4.340 -0.001 0.000 0.205 169 Q C 2.104 178.206 176.000 0.170 0.000 0.980 169 Q CA 1.617 57.463 55.803 0.071 0.000 0.862 169 Q CB -0.324 28.413 28.738 -0.002 0.000 0.905 169 Q HN 0.560 nan 8.270 nan 0.000 0.429 170 V N 0.536 120.563 119.914 0.187 0.000 2.358 170 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 170 V C 1.809 177.931 176.094 0.047 0.000 1.047 170 V CA 1.891 64.258 62.300 0.110 0.000 1.035 170 V CB -0.420 31.433 31.823 0.049 0.000 0.658 170 V HN 0.320 nan 8.190 nan 0.000 0.452 171 E N -0.039 120.188 120.200 0.045 0.000 2.072 171 E HA -0.201 4.148 4.350 -0.001 0.000 0.191 171 E C 2.150 178.772 176.600 0.037 0.000 0.985 171 E CA 1.280 57.698 56.400 0.029 0.000 0.801 171 E CB -0.192 29.521 29.700 0.021 0.000 0.750 171 E HN 0.505 nan 8.360 nan 0.000 0.452 172 L N 1.003 122.252 121.223 0.043 0.000 2.017 172 L HA -0.227 4.113 4.340 -0.001 0.000 0.208 172 L C 1.626 178.522 176.870 0.042 0.000 1.073 172 L CA 1.699 56.562 54.840 0.038 0.000 0.745 172 L CB -0.064 42.014 42.059 0.032 0.000 0.894 172 L HN 0.048 nan 8.230 nan 0.000 0.432 173 D N -0.169 120.264 120.400 0.056 0.000 2.117 173 D HA -0.122 4.517 4.640 -0.001 0.000 0.198 173 D C 2.227 178.552 176.300 0.041 0.000 0.982 173 D CA 1.386 55.410 54.000 0.041 0.000 0.828 173 D CB -0.200 40.641 40.800 0.068 0.000 0.967 173 D HN 0.500 nan 8.370 nan 0.000 0.464 174 A N 0.871 123.728 122.820 0.062 0.000 1.873 174 A HA -0.289 4.031 4.320 -0.001 0.000 0.218 174 A C 2.173 179.852 177.584 0.157 0.000 1.193 174 A CA 2.310 54.428 52.037 0.136 0.000 0.629 174 A CB -0.877 18.174 19.000 0.085 0.000 0.826 174 A HN 0.180 nan 8.150 nan 0.000 0.447 175 Q N -0.113 119.748 119.800 0.102 0.000 2.045 175 Q HA -0.155 4.184 4.340 -0.001 0.000 0.206 175 Q C 2.086 178.174 176.000 0.146 0.000 0.991 175 Q CA 2.791 58.679 55.803 0.141 0.000 0.851 175 Q CB -0.833 27.958 28.738 0.088 0.000 0.911 175 Q HN 0.588 nan 8.270 nan 0.000 0.418 176 A N 0.242 123.102 122.820 0.067 0.000 1.884 176 A HA -0.230 4.090 4.320 -0.001 0.000 0.219 176 A C 2.206 179.771 177.584 -0.031 0.000 1.197 176 A CA 1.981 54.021 52.037 0.006 0.000 0.637 176 A CB -1.086 17.897 19.000 -0.027 0.000 0.827 176 A HN 0.495 nan 8.150 nan 0.000 0.450 177 L N -2.271 118.939 121.223 -0.021 0.000 2.201 177 L HA -0.103 4.237 4.340 -0.001 0.000 0.212 177 L C 2.424 179.428 176.870 0.224 0.000 1.105 177 L CA 0.821 55.580 54.840 -0.136 0.000 0.775 177 L CB -0.411 41.586 42.059 -0.103 0.000 0.913 177 L HN 0.476 nan 8.230 nan 0.000 0.440 178 F N 1.105 121.130 119.950 0.124 0.000 2.128 178 F HA -0.180 4.346 4.527 -0.001 0.000 0.295 178 F C 2.529 178.359 175.800 0.049 0.000 1.100 178 F CA 1.517 59.574 58.000 0.096 0.000 1.260 178 F CB -0.421 38.544 39.000 -0.059 0.000 1.009 178 F HN 0.048 nan 8.300 nan 0.000 0.476 179 Q N -0.225 119.540 119.800 -0.058 0.000 2.224 179 Q HA -0.101 4.238 4.340 -0.001 0.000 0.203 179 Q C 2.375 178.331 176.000 -0.074 0.000 0.970 179 Q CA 1.214 56.926 55.803 -0.152 0.000 0.865 179 Q CB -0.402 28.291 28.738 -0.075 0.000 0.922 179 Q HN 0.475 nan 8.270 nan 0.000 0.445 180 A N 0.535 123.343 122.820 -0.018 0.000 1.877 180 A HA -0.102 4.218 4.320 -0.001 0.000 0.216 180 A C 1.938 179.616 177.584 0.158 0.000 1.186 180 A CA 1.876 53.935 52.037 0.037 0.000 0.620 180 A CB -0.721 18.231 19.000 -0.080 0.000 0.822 180 A HN 0.470 nan 8.150 nan 0.000 0.443 181 G N -1.793 107.145 108.800 0.230 0.000 2.710 181 G HA2 0.221 4.180 3.960 -0.001 0.000 0.215 181 G HA3 0.221 4.180 3.960 -0.001 0.000 0.215 181 G C 1.246 176.169 174.900 0.039 0.000 1.345 181 G CA 0.785 45.994 45.100 0.181 0.000 0.812 181 G HN 0.275 nan 8.290 nan 0.000 0.606 182 E N 0.698 120.911 120.200 0.021 0.000 2.048 182 E HA -0.071 4.278 4.350 -0.001 0.000 0.202 182 E C 2.145 178.621 176.600 -0.207 0.000 1.021 182 E CA 0.953 57.285 56.400 -0.114 0.000 0.825 182 E CB -0.504 29.133 29.700 -0.104 0.000 0.756 182 E HN 0.343 nan 8.360 nan 0.000 0.454 183 L N -0.094 120.899 121.223 -0.383 0.000 2.718 183 L HA 0.114 4.453 4.340 -0.001 0.000 0.242 183 L C -0.013 176.773 176.870 -0.139 0.000 1.203 183 L CA -0.003 54.642 54.840 -0.326 0.000 1.011 183 L CB 0.032 41.777 42.059 -0.523 0.000 1.250 183 L HN -0.141 nan 8.230 nan 0.000 0.437 184 K N -0.389 119.980 120.400 -0.052 0.000 2.471 184 K HA 0.175 4.495 4.320 -0.001 0.000 0.252 184 K C -1.047 175.623 176.600 0.116 0.000 0.938 184 K CA -0.501 55.805 56.287 0.032 0.000 0.796 184 K CB 1.047 33.557 32.500 0.017 0.000 1.161 184 K HN 0.008 nan 8.250 nan 0.000 0.425 185 W N 5.268 126.541 121.300 -0.044 0.000 1.872 185 W HA 0.382 5.041 4.660 -0.001 0.000 0.503 185 W C 0.402 176.908 176.519 -0.022 0.000 0.794 185 W CA 1.068 58.394 57.345 -0.032 0.000 1.972 185 W CB -0.802 28.642 29.460 -0.026 0.000 1.730 185 W HN 0.761 nan 8.180 nan 0.000 0.253 186 G N 2.078 110.844 108.800 -0.056 0.000 2.255 186 G HA2 0.155 4.114 3.960 -0.001 0.000 0.216 186 G HA3 0.155 4.114 3.960 -0.001 0.000 0.216 186 G C -0.747 174.109 174.900 -0.073 0.000 1.307 186 G CA -0.376 44.621 45.100 -0.172 0.000 1.162 186 G HN 0.407 nan 8.290 nan 0.000 0.494 187 T N -0.113 114.392 114.554 -0.081 0.000 2.868 187 T HA 0.583 4.932 4.350 -0.001 0.000 0.306 187 T C -1.552 173.127 174.700 -0.035 0.000 1.224 187 T CA -0.364 61.716 62.100 -0.033 0.000 1.012 187 T CB 2.313 71.138 68.868 -0.073 0.000 1.221 187 T HN 0.666 nan 8.240 nan 0.000 0.499 188 D N 0.968 121.387 120.400 0.031 0.000 2.736 188 D HA 0.223 4.863 4.640 -0.001 0.000 0.293 188 D C 0.690 176.994 176.300 0.007 0.000 1.241 188 D CA -0.261 53.736 54.000 -0.004 0.000 0.965 188 D CB 0.572 41.380 40.800 0.012 0.000 0.992 188 D HN 0.448 nan 8.370 nan 0.000 0.510 189 E N 0.758 120.852 120.200 -0.176 0.000 2.108 189 E HA -0.256 4.094 4.350 -0.001 0.000 0.203 189 E C 1.470 177.948 176.600 -0.203 0.000 1.022 189 E CA 1.528 57.748 56.400 -0.300 0.000 0.823 189 E CB 0.044 29.198 29.700 -0.910 0.000 0.744 189 E HN 0.560 nan 8.360 nan 0.000 0.456 190 E N 0.105 120.148 120.200 -0.262 0.000 2.219 190 E HA -0.238 4.111 4.350 -0.001 0.000 0.198 190 E C 1.813 178.403 176.600 -0.017 0.000 0.998 190 E CA 1.073 57.426 56.400 -0.077 0.000 0.818 190 E CB -0.036 29.658 29.700 -0.010 0.000 0.741 190 E HN 0.001 nan 8.360 nan 0.000 0.477 191 K N -0.082 120.306 120.400 -0.020 0.000 2.116 191 K HA -0.027 4.293 4.320 -0.001 0.000 0.203 191 K C 1.436 177.960 176.600 -0.126 0.000 1.052 191 K CA 0.840 57.078 56.287 -0.080 0.000 0.952 191 K CB -0.085 32.329 32.500 -0.142 0.000 0.729 191 K HN 0.036 nan 8.250 nan 0.000 0.446 192 F N 0.392 120.309 119.950 -0.055 0.000 2.128 192 F HA -0.011 4.515 4.527 -0.001 0.000 0.295 192 F C 1.901 177.685 175.800 -0.027 0.000 1.100 192 F CA 1.019 58.996 58.000 -0.037 0.000 1.260 192 F CB -0.276 38.689 39.000 -0.058 0.000 1.009 192 F HN -0.092 nan 8.300 nan 0.000 0.476 193 I N -0.466 120.198 120.570 0.156 0.000 2.151 193 I HA -0.348 3.822 4.170 -0.001 0.000 0.243 193 I C 2.223 178.372 176.117 0.052 0.000 1.080 193 I CA 1.791 63.143 61.300 0.087 0.000 1.339 193 I CB -0.893 37.149 38.000 0.070 0.000 1.039 193 I HN 0.157 nan 8.210 nan 0.000 0.409 194 T N 0.897 115.469 114.554 0.031 0.000 2.821 194 T HA -0.026 4.324 4.350 -0.001 0.000 0.267 194 T C 1.860 176.562 174.700 0.004 0.000 1.046 194 T CA 1.219 63.326 62.100 0.012 0.000 1.139 194 T CB -0.084 68.784 68.868 -0.000 0.000 0.871 194 T HN 0.265 nan 8.240 nan 0.000 0.454 195 I N 0.230 120.793 120.570 -0.011 0.000 2.429 195 I HA 0.034 4.203 4.170 -0.001 0.000 0.247 195 I C 2.166 178.288 176.117 0.008 0.000 1.099 195 I CA 0.763 62.055 61.300 -0.013 0.000 1.422 195 I CB -0.294 37.669 38.000 -0.062 0.000 1.112 195 I HN 0.137 nan 8.210 nan 0.000 0.430 196 L N 0.693 121.940 121.223 0.039 0.000 2.083 196 L HA -0.112 4.228 4.340 -0.001 0.000 0.209 196 L C 2.382 179.281 176.870 0.048 0.000 1.083 196 L CA 1.623 56.508 54.840 0.075 0.000 0.752 196 L CB -0.762 41.382 42.059 0.142 0.000 0.899 196 L HN 0.337 nan 8.230 nan 0.000 0.433 197 G N -2.361 106.462 108.800 0.038 0.000 2.887 197 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.211 197 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.211 197 G C 1.363 176.270 174.900 0.012 0.000 1.152 197 G CA 0.483 45.596 45.100 0.022 0.000 0.769 197 G HN 0.211 nan 8.290 nan 0.000 0.541 198 T N 0.216 114.778 114.554 0.013 0.000 2.978 198 T HA 0.226 4.576 4.350 -0.001 0.000 0.248 198 T C 1.021 175.726 174.700 0.008 0.000 1.018 198 T CA -0.369 61.735 62.100 0.007 0.000 1.026 198 T CB 0.528 69.398 68.868 0.004 0.000 1.032 198 T HN -0.029 nan 8.240 nan 0.000 0.485 199 R N 3.186 123.701 120.500 0.025 0.000 2.539 199 R HA 0.340 4.680 4.340 -0.001 0.000 0.275 199 R C 0.614 176.938 176.300 0.041 0.000 1.077 199 R CA -0.120 56.016 56.100 0.060 0.000 1.097 199 R CB 0.346 30.764 30.300 0.197 0.000 1.018 199 R HN 0.400 nan 8.270 nan 0.000 0.483 200 S N 0.166 115.890 115.700 0.039 0.000 2.562 200 S HA 0.017 4.487 4.470 -0.001 0.000 0.281 200 S C 1.585 176.201 174.600 0.027 0.000 1.333 200 S CA -0.804 57.410 58.200 0.023 0.000 1.052 200 S CB 0.833 64.038 63.200 0.009 0.000 0.884 200 S HN 0.313 nan 8.310 nan 0.000 0.506 201 V N 3.332 123.245 119.914 -0.002 0.000 2.252 201 V HA -0.245 3.874 4.120 -0.001 0.000 0.249 201 V C 2.987 179.056 176.094 -0.041 0.000 1.056 201 V CA 2.501 64.781 62.300 -0.032 0.000 1.022 201 V CB -1.789 30.032 31.823 -0.005 0.000 0.641 201 V HN 1.128 nan 8.190 nan 0.000 0.445 202 S N -0.362 115.337 115.700 -0.001 0.000 2.423 202 S HA -0.365 4.104 4.470 -0.001 0.000 0.238 202 S C 1.822 176.431 174.600 0.015 0.000 1.028 202 S CA 2.287 60.491 58.200 0.006 0.000 1.000 202 S CB -0.668 62.543 63.200 0.018 0.000 0.797 202 S HN 0.842 nan 8.310 nan 0.000 0.487 203 H N 1.569 120.580 119.070 -0.099 0.000 2.284 203 H HA 0.303 4.858 4.556 -0.001 0.000 0.314 203 H C 1.924 177.127 175.328 -0.209 0.000 1.058 203 H CA 1.326 57.303 56.048 -0.119 0.000 1.394 203 H CB -0.774 28.928 29.762 -0.099 0.000 1.431 203 H HN 0.262 nan 8.280 nan 0.000 0.537 204 L N 0.354 121.315 121.223 -0.436 0.000 2.103 204 L HA -0.295 4.044 4.340 -0.001 0.000 0.215 204 L C 2.716 178.940 176.870 -1.076 0.000 1.080 204 L CA 1.842 56.213 54.840 -0.781 0.000 0.764 204 L CB -0.425 41.247 42.059 -0.646 0.000 0.890 204 L HN 0.346 nan 8.230 nan 0.000 0.435 205 R N -0.896 119.234 120.500 -0.617 0.000 2.105 205 R HA -0.134 4.205 4.340 -0.001 0.000 0.239 205 R C 2.422 178.613 176.300 -0.182 0.000 1.135 205 R CA 0.985 56.891 56.100 -0.324 0.000 0.967 205 R CB -0.182 30.075 30.300 -0.072 0.000 0.861 205 R HN 0.304 nan 8.270 nan 0.000 0.442 206 R N 0.120 120.489 120.500 -0.218 0.000 2.090 206 R HA -0.029 4.311 4.340 -0.001 0.000 0.228 206 R C 2.270 178.493 176.300 -0.129 0.000 1.110 206 R CA 0.892 56.919 56.100 -0.120 0.000 0.973 206 R CB -0.687 29.554 30.300 -0.099 0.000 0.869 206 R HN 0.124 nan 8.270 nan 0.000 0.440 207 V N 1.015 120.746 119.914 -0.306 0.000 2.332 207 V HA -0.243 3.877 4.120 -0.001 0.000 0.248 207 V C 2.227 178.366 176.094 0.073 0.000 1.055 207 V CA 1.720 63.898 62.300 -0.202 0.000 1.038 207 V CB -0.710 30.884 31.823 -0.383 0.000 0.651 207 V HN 0.194 nan 8.190 nan 0.000 0.450 208 F N 0.269 120.196 119.950 -0.039 0.000 2.126 208 F HA -0.240 4.286 4.527 -0.001 0.000 0.299 208 F C 2.450 178.284 175.800 0.057 0.000 1.096 208 F CA 1.365 59.367 58.000 0.005 0.000 1.255 208 F CB -0.298 38.687 39.000 -0.024 0.000 0.997 208 F HN 0.244 nan 8.300 nan 0.000 0.479 209 D N 0.184 120.715 120.400 0.218 0.000 2.084 209 D HA -0.145 4.494 4.640 -0.001 0.000 0.196 209 D C 1.961 178.323 176.300 0.103 0.000 0.985 209 D CA 1.050 55.128 54.000 0.131 0.000 0.826 209 D CB -0.414 40.431 40.800 0.075 0.000 0.978 209 D HN -0.034 nan 8.370 nan 0.000 0.456 210 K N 0.012 120.458 120.400 0.077 0.000 2.074 210 K HA -0.212 4.108 4.320 -0.001 0.000 0.209 210 K C 2.123 178.744 176.600 0.034 0.000 1.048 210 K CA 1.090 57.398 56.287 0.036 0.000 0.926 210 K CB -0.777 31.735 32.500 0.020 0.000 0.713 210 K HN 0.211 nan 8.250 nan 0.000 0.444 211 Y N -0.163 120.141 120.300 0.006 0.000 2.256 211 Y HA -0.253 4.297 4.550 -0.001 0.000 0.288 211 Y C 2.087 177.971 175.900 -0.028 0.000 1.155 211 Y CA 2.042 60.137 58.100 -0.007 0.000 1.203 211 Y CB -0.161 38.348 38.460 0.081 0.000 0.980 211 Y HN 0.199 nan 8.280 nan 0.000 0.530 212 M N -0.120 119.573 119.600 0.155 0.000 2.077 212 M HA -0.159 4.321 4.480 -0.001 0.000 0.261 212 M C 2.061 178.332 176.300 -0.048 0.000 1.070 212 M CA 2.506 57.857 55.300 0.086 0.000 1.125 212 M CB -1.051 31.601 32.600 0.087 0.000 1.339 212 M HN 0.169 nan 8.290 nan 0.000 0.409 213 T N 1.421 115.942 114.554 -0.054 0.000 2.544 213 T HA -0.222 4.128 4.350 -0.001 0.000 0.264 213 T C 1.886 176.491 174.700 -0.158 0.000 1.096 213 T CA 2.546 64.596 62.100 -0.083 0.000 1.181 213 T CB -0.807 68.023 68.868 -0.063 0.000 0.864 213 T HN 0.464 nan 8.240 nan 0.000 0.415 214 I N 1.567 121.987 120.570 -0.251 0.000 2.091 214 I HA -0.234 3.936 4.170 -0.001 0.000 0.239 214 I C 2.788 178.550 176.117 -0.591 0.000 1.061 214 I CA 1.941 63.001 61.300 -0.400 0.000 1.317 214 I CB -0.446 37.253 38.000 -0.503 0.000 1.031 214 I HN 0.377 nan 8.210 nan 0.000 0.401 215 S N -0.389 114.834 115.700 -0.795 0.000 2.492 215 S HA 0.235 4.704 4.470 -0.001 0.000 0.218 215 S C 1.682 176.292 174.600 0.017 0.000 1.016 215 S CA 0.378 58.170 58.200 -0.679 0.000 0.916 215 S CB 0.692 63.306 63.200 -0.976 0.000 0.791 215 S HN 0.641 nan 8.310 nan 0.000 0.513 216 G N 0.488 109.268 108.800 -0.034 0.000 2.148 216 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.254 216 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.254 216 G C -0.175 174.723 174.900 -0.004 0.000 0.981 216 G CA 0.412 45.514 45.100 0.003 0.000 0.670 216 G HN 0.477 nan 8.290 nan 0.000 0.528 217 F N -0.641 119.312 119.950 0.004 0.000 2.631 217 F HA 0.734 5.261 4.527 -0.000 0.000 0.328 217 F C 0.328 176.258 175.800 0.217 0.000 1.067 217 F CA -1.286 56.790 58.000 0.127 0.000 0.969 217 F CB 1.246 40.380 39.000 0.223 0.000 1.332 217 F HN -0.122 nan 8.300 nan 0.000 0.490 218 Q N 1.148 121.146 119.800 0.329 0.000 2.235 218 Q HA 0.236 4.575 4.340 -0.001 0.000 0.250 218 Q C 1.091 177.141 176.000 0.084 0.000 0.909 218 Q CA -0.344 55.553 55.803 0.157 0.000 0.910 218 Q CB 1.759 30.511 28.738 0.024 0.000 1.223 218 Q HN 0.761 nan 8.270 nan 0.000 0.432 219 I N 2.593 123.049 120.570 -0.189 0.000 2.335 219 I HA -0.303 3.867 4.170 -0.001 0.000 0.251 219 I C 1.201 177.159 176.117 -0.266 0.000 1.129 219 I CA 1.792 62.800 61.300 -0.485 0.000 1.402 219 I CB 0.133 37.776 38.000 -0.596 0.000 1.069 219 I HN 0.612 nan 8.210 nan 0.000 0.424 220 E N 0.720 120.783 120.200 -0.228 0.000 2.051 220 E HA -0.209 4.141 4.350 -0.001 0.000 0.192 220 E C 2.124 178.682 176.600 -0.069 0.000 0.991 220 E CA 1.726 58.029 56.400 -0.161 0.000 0.799 220 E CB -0.358 29.253 29.700 -0.147 0.000 0.748 220 E HN 0.578 nan 8.360 nan 0.000 0.449 221 E N 0.162 120.369 120.200 0.012 0.000 2.049 221 E HA -0.226 4.124 4.350 -0.001 0.000 0.198 221 E C 2.181 178.843 176.600 0.103 0.000 1.007 221 E CA 1.826 58.289 56.400 0.105 0.000 0.809 221 E CB -0.360 29.488 29.700 0.245 0.000 0.749 221 E HN 0.263 nan 8.360 nan 0.000 0.450 222 T N 1.794 116.414 114.554 0.111 0.000 2.699 222 T HA -0.185 4.164 4.350 -0.001 0.000 0.268 222 T C 2.026 176.682 174.700 -0.073 0.000 1.036 222 T CA 1.240 63.366 62.100 0.044 0.000 1.147 222 T CB -0.320 68.616 68.868 0.114 0.000 0.862 222 T HN 0.145 nan 8.240 nan 0.000 0.446 223 I N 1.217 121.703 120.570 -0.139 0.000 2.194 223 I HA -0.219 3.950 4.170 -0.001 0.000 0.246 223 I C 2.606 178.634 176.117 -0.148 0.000 1.093 223 I CA 1.430 62.594 61.300 -0.226 0.000 1.355 223 I CB -0.444 37.430 38.000 -0.211 0.000 1.046 223 I HN 0.199 nan 8.210 nan 0.000 0.413 224 D N 1.161 121.515 120.400 -0.078 0.000 2.078 224 D HA -0.176 4.463 4.640 -0.001 0.000 0.193 224 D C 2.313 178.591 176.300 -0.037 0.000 0.990 224 D CA 1.683 55.655 54.000 -0.046 0.000 0.827 224 D CB 0.010 40.805 40.800 -0.008 0.000 0.975 224 D HN 0.224 nan 8.370 nan 0.000 0.451 225 R N 0.219 120.713 120.500 -0.011 0.000 2.070 225 R HA -0.097 4.243 4.340 -0.001 0.000 0.233 225 R C 2.378 178.656 176.300 -0.037 0.000 1.137 225 R CA 1.392 57.492 56.100 -0.000 0.000 0.945 225 R CB -0.399 29.921 30.300 0.033 0.000 0.845 225 R HN 0.132 nan 8.270 nan 0.000 0.430 226 E N 0.638 120.792 120.200 -0.077 0.000 2.007 226 E HA -0.095 4.255 4.350 -0.001 0.000 0.194 226 E C 0.952 177.471 176.600 -0.134 0.000 0.999 226 E CA 1.702 58.035 56.400 -0.113 0.000 0.811 226 E CB -0.269 29.322 29.700 -0.183 0.000 0.762 226 E HN 0.434 nan 8.360 nan 0.000 0.450 227 T N -2.450 111.997 114.554 -0.178 0.000 2.833 227 T HA 0.599 4.948 4.350 -0.001 0.000 0.292 227 T C 0.405 175.046 174.700 -0.098 0.000 1.031 227 T CA -0.090 61.917 62.100 -0.155 0.000 0.937 227 T CB 1.268 70.015 68.868 -0.201 0.000 1.256 227 T HN 0.293 nan 8.240 nan 0.000 0.551 228 S N -2.173 113.478 115.700 -0.082 0.000 2.671 228 S HA 0.632 5.101 4.470 -0.001 0.000 0.270 228 S C 0.387 174.950 174.600 -0.061 0.000 1.166 228 S CA -0.198 57.966 58.200 -0.061 0.000 0.868 228 S CB 0.300 63.472 63.200 -0.047 0.000 1.190 228 S HN 2.517 nan 8.310 nan 0.000 0.494 229 G N 1.425 110.187 108.800 -0.063 0.000 2.801 229 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.244 229 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.244 229 G C 0.369 175.192 174.900 -0.128 0.000 1.385 229 G CA 0.323 45.370 45.100 -0.087 0.000 0.894 229 G HN 0.956 nan 8.290 nan 0.000 0.562 230 N N -0.732 117.828 118.700 -0.234 0.000 2.258 230 N HA -0.159 4.581 4.740 -0.001 0.000 0.187 230 N C 2.358 177.750 175.510 -0.197 0.000 1.012 230 N CA 1.634 54.438 53.050 -0.409 0.000 0.870 230 N CB -0.262 37.600 38.487 -1.042 0.000 0.977 230 N HN 0.610 nan 8.380 nan 0.000 0.434 231 L N 1.906 123.098 121.223 -0.053 0.000 2.127 231 L HA -0.144 4.196 4.340 -0.001 0.000 0.211 231 L C 2.179 179.061 176.870 0.020 0.000 1.089 231 L CA 1.704 56.602 54.840 0.097 0.000 0.757 231 L CB -0.703 41.401 42.059 0.076 0.000 0.899 231 L HN 0.177 nan 8.230 nan 0.000 0.434 232 E N -0.575 119.601 120.200 -0.041 0.000 2.006 232 E HA -0.237 4.112 4.350 -0.001 0.000 0.192 232 E C 1.888 178.461 176.600 -0.045 0.000 0.993 232 E CA 1.325 57.686 56.400 -0.065 0.000 0.808 232 E CB -0.150 29.508 29.700 -0.071 0.000 0.764 232 E HN 0.582 nan 8.360 nan 0.000 0.449 233 N N 0.870 119.549 118.700 -0.035 0.000 2.132 233 N HA -0.211 4.528 4.740 -0.001 0.000 0.191 233 N C 1.936 177.454 175.510 0.013 0.000 1.015 233 N CA 1.031 54.073 53.050 -0.013 0.000 0.864 233 N CB -0.400 38.080 38.487 -0.010 0.000 1.006 233 N HN 0.215 nan 8.380 nan 0.000 0.430 234 L N 1.261 122.528 121.223 0.074 0.000 2.093 234 L HA 0.028 4.367 4.340 -0.001 0.000 0.208 234 L C 2.043 178.914 176.870 0.003 0.000 1.085 234 L CA 1.184 56.086 54.840 0.103 0.000 0.755 234 L CB -0.510 41.712 42.059 0.273 0.000 0.904 234 L HN 0.103 nan 8.230 nan 0.000 0.435 235 L N -1.612 119.602 121.223 -0.015 0.000 2.240 235 L HA -0.125 4.214 4.340 -0.001 0.000 0.211 235 L C 2.343 179.159 176.870 -0.090 0.000 1.106 235 L CA 0.493 55.306 54.840 -0.045 0.000 0.793 235 L CB -0.308 41.707 42.059 -0.074 0.000 0.927 235 L HN 0.301 nan 8.230 nan 0.000 0.446 236 L N -0.344 120.817 121.223 -0.103 0.000 2.005 236 L HA -0.156 4.184 4.340 -0.001 0.000 0.207 236 L C 2.921 179.658 176.870 -0.221 0.000 1.072 236 L CA 1.261 56.021 54.840 -0.133 0.000 0.744 236 L CB -0.755 41.249 42.059 -0.091 0.000 0.895 236 L HN 0.211 nan 8.230 nan 0.000 0.433 237 A N -0.174 122.470 122.820 -0.293 0.000 1.908 237 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 237 A C 2.346 179.588 177.584 -0.569 0.000 1.181 237 A CA 1.906 53.501 52.037 -0.737 0.000 0.627 237 A CB -0.910 17.747 19.000 -0.573 0.000 0.818 237 A HN 0.193 nan 8.150 nan 0.000 0.445 238 V N -0.403 119.353 119.914 -0.265 0.000 2.233 238 V HA -0.275 3.845 4.120 -0.001 0.000 0.247 238 V C 2.580 178.631 176.094 -0.072 0.000 1.050 238 V CA 2.175 64.397 62.300 -0.130 0.000 1.010 238 V CB -0.977 30.821 31.823 -0.042 0.000 0.637 238 V HN 0.374 nan 8.190 nan 0.000 0.444 239 V N -0.417 119.460 119.914 -0.061 0.000 2.324 239 V HA -0.338 3.782 4.120 -0.001 0.000 0.250 239 V C 2.439 178.494 176.094 -0.065 0.000 1.060 239 V CA 2.332 64.611 62.300 -0.036 0.000 1.042 239 V CB -0.734 30.958 31.823 -0.219 0.000 0.650 239 V HN 0.541 nan 8.190 nan 0.000 0.450 240 K N -0.136 120.172 120.400 -0.152 0.000 2.025 240 K HA -0.116 4.204 4.320 -0.001 0.000 0.207 240 K C 2.403 178.991 176.600 -0.020 0.000 1.049 240 K CA 1.658 57.889 56.287 -0.093 0.000 0.933 240 K CB -0.342 32.096 32.500 -0.103 0.000 0.714 240 K HN 0.403 nan 8.250 nan 0.000 0.438 241 S N 1.227 116.845 115.700 -0.137 0.000 2.383 241 S HA -0.145 4.324 4.470 -0.001 0.000 0.229 241 S C 1.892 176.532 174.600 0.066 0.000 1.030 241 S CA 1.020 59.224 58.200 0.008 0.000 1.002 241 S CB -0.264 62.903 63.200 -0.055 0.000 0.829 241 S HN 0.146 nan 8.310 nan 0.000 0.467 242 I N 2.168 122.782 120.570 0.072 0.000 2.069 242 I HA -0.206 3.963 4.170 -0.001 0.000 0.237 242 I C 2.490 178.689 176.117 0.137 0.000 1.053 242 I CA 1.588 62.962 61.300 0.123 0.000 1.311 242 I CB -1.484 36.661 38.000 0.242 0.000 1.030 242 I HN 0.300 nan 8.210 nan 0.000 0.398 243 R N 0.166 120.772 120.500 0.177 0.000 2.115 243 R HA -0.127 4.213 4.340 -0.001 0.000 0.239 243 R C 0.799 177.164 176.300 0.108 0.000 1.133 243 R CA 1.656 57.845 56.100 0.148 0.000 0.935 243 R CB -0.415 29.951 30.300 0.109 0.000 0.853 243 R HN 0.293 nan 8.270 nan 0.000 0.433 244 S N -1.876 113.891 115.700 0.111 0.000 2.584 244 S HA 0.255 4.724 4.470 -0.001 0.000 0.282 244 S C 0.560 175.251 174.600 0.153 0.000 1.138 244 S CA -0.700 57.569 58.200 0.115 0.000 0.987 244 S CB 0.869 64.130 63.200 0.102 0.000 1.137 244 S HN 0.190 nan 8.310 nan 0.000 0.457 245 I N 4.544 125.204 120.570 0.150 0.000 2.142 245 I HA -0.034 4.136 4.170 -0.001 0.000 0.240 245 I C -0.946 175.278 176.117 0.180 0.000 1.078 245 I CA 0.768 62.182 61.300 0.190 0.000 1.343 245 I CB -1.221 36.870 38.000 0.151 0.000 1.046 245 I HN 0.451 nan 8.210 nan 0.000 0.405 246 P HA -0.272 nan 4.420 nan 0.000 0.215 246 P C 1.549 178.936 177.300 0.146 0.000 1.163 246 P CA 2.323 65.500 63.100 0.127 0.000 0.894 246 P CB -0.062 31.710 31.700 0.120 0.000 0.791 247 A N -1.195 121.720 122.820 0.158 0.000 1.851 247 A HA -0.275 4.044 4.320 -0.001 0.000 0.216 247 A C 2.321 180.030 177.584 0.208 0.000 1.195 247 A CA 1.970 54.111 52.037 0.174 0.000 0.622 247 A CB -2.094 16.986 19.000 0.134 0.000 0.831 247 A HN 0.160 nan 8.150 nan 0.000 0.444 248 Y N 0.793 121.148 120.300 0.092 0.000 2.062 248 Y HA -0.278 4.271 4.550 -0.001 0.000 0.276 248 Y C 1.995 177.959 175.900 0.106 0.000 1.189 248 Y CA 2.007 60.154 58.100 0.079 0.000 1.130 248 Y CB -0.849 37.646 38.460 0.057 0.000 0.959 248 Y HN 0.230 nan 8.280 nan 0.000 0.499 249 L N -0.183 120.952 121.223 -0.147 0.000 2.012 249 L HA -0.251 4.088 4.340 -0.001 0.000 0.210 249 L C 2.859 179.693 176.870 -0.059 0.000 1.073 249 L CA 1.495 56.209 54.840 -0.211 0.000 0.748 249 L CB -1.187 40.845 42.059 -0.045 0.000 0.891 249 L HN 0.322 nan 8.230 nan 0.000 0.431 250 A N -0.415 122.471 122.820 0.111 0.000 1.908 250 A HA -0.288 4.031 4.320 -0.001 0.000 0.218 250 A C 2.308 180.104 177.584 0.352 0.000 1.181 250 A CA 2.025 54.240 52.037 0.297 0.000 0.627 250 A CB -0.633 18.684 19.000 0.529 0.000 0.818 250 A HN 0.516 nan 8.150 nan 0.000 0.445 251 E N -0.666 119.709 120.200 0.292 0.000 2.265 251 E HA -0.146 4.204 4.350 -0.001 0.000 0.196 251 E C 1.672 178.360 176.600 0.146 0.000 0.996 251 E CA 1.463 58.044 56.400 0.303 0.000 0.832 251 E CB -0.107 29.733 29.700 0.233 0.000 0.756 251 E HN 0.606 nan 8.360 nan 0.000 0.491 252 T N 1.145 115.673 114.554 -0.043 0.000 2.812 252 T HA -0.066 4.284 4.350 -0.001 0.000 0.264 252 T C 1.935 176.664 174.700 0.049 0.000 1.042 252 T CA 0.809 62.850 62.100 -0.098 0.000 1.140 252 T CB -0.099 68.597 68.868 -0.287 0.000 0.870 252 T HN 0.125 nan 8.240 nan 0.000 0.445 253 L N -0.190 121.064 121.223 0.052 0.000 1.976 253 L HA -0.074 4.266 4.340 -0.001 0.000 0.209 253 L C 2.365 179.309 176.870 0.122 0.000 1.071 253 L CA 1.563 56.421 54.840 0.030 0.000 0.746 253 L CB -0.694 41.303 42.059 -0.104 0.000 0.890 253 L HN 0.224 nan 8.230 nan 0.000 0.432 254 Y N -0.862 119.525 120.300 0.145 0.000 2.348 254 Y HA -0.342 4.207 4.550 -0.001 0.000 0.285 254 Y C 2.115 178.057 175.900 0.070 0.000 1.173 254 Y CA 1.606 59.738 58.100 0.053 0.000 1.263 254 Y CB -0.179 37.919 38.460 -0.604 0.000 0.974 254 Y HN 0.127 nan 8.280 nan 0.000 0.547 255 Y N -1.435 118.910 120.300 0.075 0.000 2.503 255 Y HA 0.242 4.792 4.550 -0.001 0.000 0.278 255 Y C 2.333 178.214 175.900 -0.033 0.000 1.111 255 Y CA 0.476 58.598 58.100 0.037 0.000 1.270 255 Y CB -0.430 38.096 38.460 0.109 0.000 1.063 255 Y HN 0.141 nan 8.280 nan 0.000 0.548 256 A N -0.863 122.009 122.820 0.086 0.000 2.167 256 A HA -0.041 4.278 4.320 -0.001 0.000 0.214 256 A C 1.875 179.439 177.584 -0.033 0.000 1.151 256 A CA 1.223 53.279 52.037 0.031 0.000 0.735 256 A CB -0.430 18.589 19.000 0.031 0.000 0.802 256 A HN 0.424 nan 8.150 nan 0.000 0.467 257 M N -1.186 118.351 119.600 -0.104 0.000 2.838 257 M HA 0.146 4.625 4.480 -0.001 0.000 0.251 257 M C 0.828 177.009 176.300 -0.198 0.000 1.393 257 M CA 0.027 55.244 55.300 -0.138 0.000 1.196 257 M CB -0.142 32.362 32.600 -0.159 0.000 1.276 257 M HN 0.186 nan 8.290 nan 0.000 0.541 258 K N 2.508 122.707 120.400 -0.335 0.000 2.604 258 K HA 0.117 4.436 4.320 -0.001 0.000 0.278 258 K C 0.466 176.924 176.600 -0.238 0.000 0.975 258 K CA 1.473 57.522 56.287 -0.396 0.000 1.066 258 K CB -0.428 31.712 32.500 -0.601 0.000 0.840 258 K HN 0.431 nan 8.250 nan 0.000 0.491 259 G N 2.137 110.823 108.800 -0.190 0.000 2.740 259 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.250 259 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.250 259 G C -0.159 174.690 174.900 -0.085 0.000 1.358 259 G CA -0.126 44.902 45.100 -0.119 0.000 0.897 259 G HN 1.496 nan 8.290 nan 0.000 0.567 260 A N 0.302 123.088 122.820 -0.057 0.000 2.573 260 A HA 0.610 4.929 4.320 -0.001 0.000 0.250 260 A C 2.094 179.658 177.584 -0.033 0.000 1.049 260 A CA 2.270 54.284 52.037 -0.038 0.000 0.767 260 A CB -0.806 18.178 19.000 -0.026 0.000 0.965 260 A HN 2.950 nan 8.150 nan 0.000 0.514 261 G N 0.734 109.517 108.800 -0.027 0.000 2.593 261 G HA2 0.249 4.208 3.960 -0.001 0.000 0.237 261 G HA3 0.249 4.208 3.960 -0.001 0.000 0.237 261 G C 0.165 175.053 174.900 -0.020 0.000 1.312 261 G CA 0.457 45.548 45.100 -0.016 0.000 0.896 261 G HN 2.733 nan 8.290 nan 0.000 0.574 262 T N -1.049 113.505 114.554 -0.001 0.000 3.159 262 T HA 0.462 4.811 4.350 -0.001 0.000 0.343 262 T C -1.883 172.837 174.700 0.034 0.000 1.364 262 T CA 0.597 62.701 62.100 0.006 0.000 1.102 262 T CB 1.823 70.699 68.868 0.014 0.000 1.263 262 T HN 1.074 nan 8.240 nan 0.000 0.477 263 D N 2.902 123.324 120.400 0.037 0.000 2.411 263 D HA 0.323 4.963 4.640 -0.001 0.000 0.225 263 D C 0.654 177.007 176.300 0.088 0.000 1.156 263 D CA -0.254 53.783 54.000 0.061 0.000 0.874 263 D CB 0.980 41.815 40.800 0.058 0.000 1.034 263 D HN 0.577 nan 8.370 nan 0.000 0.502 264 D N 1.319 121.783 120.400 0.107 0.000 2.091 264 D HA -0.126 4.514 4.640 -0.001 0.000 0.199 264 D C 1.617 178.015 176.300 0.163 0.000 0.980 264 D CA 0.899 54.983 54.000 0.141 0.000 0.831 264 D CB -0.188 40.653 40.800 0.068 0.000 0.987 264 D HN 0.631 nan 8.370 nan 0.000 0.460 265 H N -0.180 118.905 119.070 0.026 0.000 2.330 265 H HA -0.201 4.355 4.556 -0.001 0.000 0.290 265 H C 1.486 176.836 175.328 0.037 0.000 1.111 265 H CA 1.778 57.838 56.048 0.019 0.000 1.226 265 H CB 0.226 29.993 29.762 0.009 0.000 1.355 265 H HN 0.078 nan 8.280 nan 0.000 0.485 266 T N 0.731 115.362 114.554 0.128 0.000 2.770 266 T HA -0.092 4.257 4.350 -0.001 0.000 0.263 266 T C 2.190 176.923 174.700 0.055 0.000 1.039 266 T CA 0.823 62.947 62.100 0.040 0.000 1.142 266 T CB -0.306 68.571 68.868 0.015 0.000 0.868 266 T HN 0.232 nan 8.240 nan 0.000 0.435 267 L N 0.480 121.742 121.223 0.065 0.000 1.990 267 L HA -0.139 4.201 4.340 -0.001 0.000 0.213 267 L C 2.371 179.273 176.870 0.053 0.000 1.072 267 L CA 1.564 56.425 54.840 0.036 0.000 0.755 267 L CB -0.389 41.703 42.059 0.055 0.000 0.889 267 L HN 0.299 nan 8.230 nan 0.000 0.432 268 I N -0.980 119.661 120.570 0.118 0.000 2.090 268 I HA -0.359 3.810 4.170 -0.001 0.000 0.236 268 I C 2.690 178.882 176.117 0.125 0.000 1.064 268 I CA 1.414 62.786 61.300 0.120 0.000 1.324 268 I CB -0.546 37.541 38.000 0.145 0.000 1.044 268 I HN 0.284 nan 8.210 nan 0.000 0.399 269 R N 1.264 121.881 120.500 0.195 0.000 2.179 269 R HA -0.252 4.087 4.340 -0.001 0.000 0.238 269 R C 2.230 178.643 176.300 0.188 0.000 1.119 269 R CA 3.151 59.404 56.100 0.255 0.000 0.915 269 R CB -0.818 29.573 30.300 0.150 0.000 0.870 269 R HN 0.169 nan 8.270 nan 0.000 0.432 270 V N 1.412 121.380 119.914 0.090 0.000 2.231 270 V HA -0.326 3.794 4.120 -0.001 0.000 0.248 270 V C 2.594 178.708 176.094 0.034 0.000 1.054 270 V CA 2.126 64.454 62.300 0.048 0.000 1.015 270 V CB -0.661 31.156 31.823 -0.010 0.000 0.638 270 V HN 0.394 nan 8.190 nan 0.000 0.444 271 I N -0.098 120.472 120.570 -0.000 0.000 2.113 271 I HA -0.275 3.894 4.170 -0.001 0.000 0.242 271 I C 2.393 178.494 176.117 -0.026 0.000 1.057 271 I CA 1.929 63.208 61.300 -0.035 0.000 1.314 271 I CB -1.123 36.842 38.000 -0.059 0.000 1.022 271 I HN 0.186 nan 8.210 nan 0.000 0.408 272 V N 1.365 121.267 119.914 -0.020 0.000 2.222 272 V HA -0.292 3.827 4.120 -0.001 0.000 0.240 272 V C 2.609 178.677 176.094 -0.043 0.000 1.040 272 V CA 2.401 64.650 62.300 -0.086 0.000 0.988 272 V CB -1.291 30.414 31.823 -0.198 0.000 0.633 272 V HN 0.600 nan 8.190 nan 0.000 0.452 273 S N 1.175 116.916 115.700 0.068 0.000 2.422 273 S HA -0.350 4.119 4.470 -0.001 0.000 0.241 273 S C 1.819 176.481 174.600 0.103 0.000 1.076 273 S CA 2.119 60.431 58.200 0.186 0.000 1.066 273 S CB -0.586 62.808 63.200 0.322 0.000 0.890 273 S HN 0.559 nan 8.310 nan 0.000 0.465 274 R N 1.368 121.908 120.500 0.067 0.000 2.265 274 R HA 0.251 4.590 4.340 -0.001 0.000 0.194 274 R C 2.689 179.012 176.300 0.038 0.000 0.931 274 R CA 0.913 57.046 56.100 0.055 0.000 1.032 274 R CB -1.572 28.758 30.300 0.050 0.000 0.980 274 R HN 0.759 nan 8.270 nan 0.000 0.497 275 S N 1.767 117.476 115.700 0.014 0.000 2.406 275 S HA -0.273 4.197 4.470 -0.001 0.000 0.242 275 S C 1.512 176.125 174.600 0.020 0.000 1.079 275 S CA 1.872 60.075 58.200 0.006 0.000 1.133 275 S CB -0.295 62.888 63.200 -0.028 0.000 1.005 275 S HN 0.454 nan 8.310 nan 0.000 0.443 276 E N 0.054 120.262 120.200 0.014 0.000 2.474 276 E HA 0.367 4.716 4.350 -0.001 0.000 0.195 276 E C 1.400 178.018 176.600 0.030 0.000 1.039 276 E CA 0.185 56.595 56.400 0.016 0.000 0.881 276 E CB 0.097 29.797 29.700 -0.001 0.000 0.970 276 E HN 0.681 nan 8.360 nan 0.000 0.486 277 I N 0.702 121.298 120.570 0.044 0.000 3.341 277 I HA -0.009 4.160 4.170 -0.001 0.000 0.243 277 I C 1.111 177.268 176.117 0.067 0.000 1.094 277 I CA 0.439 61.770 61.300 0.052 0.000 1.507 277 I CB 0.426 38.461 38.000 0.059 0.000 1.441 277 I HN -0.003 nan 8.210 nan 0.000 0.465 278 D N -0.058 120.391 120.400 0.081 0.000 2.602 278 D HA 0.005 4.645 4.640 -0.001 0.000 0.265 278 D C 1.401 177.774 176.300 0.122 0.000 1.454 278 D CA -0.212 53.852 54.000 0.108 0.000 0.795 278 D CB -0.274 40.586 40.800 0.100 0.000 1.140 278 D HN 0.055 nan 8.370 nan 0.000 0.486 279 L N 0.228 121.513 121.223 0.102 0.000 2.189 279 L HA 0.039 4.378 4.340 -0.001 0.000 0.214 279 L C 1.681 178.609 176.870 0.097 0.000 1.097 279 L CA 1.444 56.329 54.840 0.075 0.000 0.764 279 L CB -1.114 40.972 42.059 0.045 0.000 0.900 279 L HN 0.180 nan 8.230 nan 0.000 0.436 280 F N 0.307 120.271 119.950 0.024 0.000 2.102 280 F HA -0.244 4.282 4.527 -0.001 0.000 0.298 280 F C 2.069 177.897 175.800 0.047 0.000 1.105 280 F CA 1.997 60.016 58.000 0.032 0.000 1.239 280 F CB -0.283 38.736 39.000 0.032 0.000 0.991 280 F HN 0.262 nan 8.300 nan 0.000 0.474 281 N N 0.976 119.831 118.700 0.258 0.000 2.039 281 N HA -0.204 4.536 4.740 -0.001 0.000 0.193 281 N C 1.927 177.478 175.510 0.068 0.000 1.044 281 N CA 2.255 55.407 53.050 0.171 0.000 0.847 281 N CB -0.551 38.046 38.487 0.183 0.000 1.030 281 N HN 0.306 nan 8.380 nan 0.000 0.422 282 I N 0.696 121.309 120.570 0.073 0.000 2.185 282 I HA -0.351 3.818 4.170 -0.001 0.000 0.246 282 I C 2.342 178.491 176.117 0.054 0.000 1.088 282 I CA 1.291 62.633 61.300 0.070 0.000 1.347 282 I CB -0.302 37.719 38.000 0.035 0.000 1.041 282 I HN 0.165 nan 8.210 nan 0.000 0.415 283 R N 0.709 121.180 120.500 -0.050 0.000 2.105 283 R HA -0.216 4.123 4.340 -0.001 0.000 0.239 283 R C 2.285 178.572 176.300 -0.021 0.000 1.135 283 R CA 1.424 57.468 56.100 -0.094 0.000 0.967 283 R CB -0.196 29.961 30.300 -0.238 0.000 0.861 283 R HN 0.089 nan 8.270 nan 0.000 0.442 284 K N 0.865 121.209 120.400 -0.092 0.000 2.283 284 K HA -0.101 4.219 4.320 -0.001 0.000 0.202 284 K C 0.842 177.493 176.600 0.085 0.000 1.048 284 K CA 1.216 57.483 56.287 -0.033 0.000 0.948 284 K CB 0.263 32.740 32.500 -0.038 0.000 0.742 284 K HN 0.039 nan 8.250 nan 0.000 0.458 285 E N -0.888 119.403 120.200 0.152 0.000 2.403 285 E HA 0.002 4.351 4.350 -0.001 0.000 0.188 285 E C 0.421 177.245 176.600 0.373 0.000 1.056 285 E CA 0.115 56.633 56.400 0.195 0.000 0.892 285 E CB -0.018 29.799 29.700 0.195 0.000 1.049 285 E HN 0.245 nan 8.360 nan 0.000 0.465 286 F N 0.684 120.749 119.950 0.191 0.000 2.532 286 F HA 0.146 4.672 4.527 -0.001 0.000 0.278 286 F C 2.394 178.361 175.800 0.278 0.000 0.975 286 F CA 0.176 58.384 58.000 0.346 0.000 1.292 286 F CB 0.156 39.248 39.000 0.154 0.000 1.112 286 F HN -0.095 nan 8.300 nan 0.000 0.703 287 R N 1.009 121.685 120.500 0.292 0.000 2.094 287 R HA -0.245 4.094 4.340 -0.001 0.000 0.239 287 R C 2.174 178.520 176.300 0.076 0.000 1.137 287 R CA 2.339 58.534 56.100 0.159 0.000 0.943 287 R CB -0.530 29.827 30.300 0.094 0.000 0.850 287 R HN 0.219 nan 8.270 nan 0.000 0.433 288 K N -0.353 120.074 120.400 0.044 0.000 2.057 288 K HA -0.092 4.227 4.320 -0.001 0.000 0.206 288 K C 1.362 177.875 176.600 -0.144 0.000 1.050 288 K CA 1.761 58.029 56.287 -0.031 0.000 0.935 288 K CB 0.051 32.540 32.500 -0.019 0.000 0.715 288 K HN 0.259 nan 8.250 nan 0.000 0.439 289 N N -0.675 117.877 118.700 -0.247 0.000 2.422 289 N HA 0.012 4.751 4.740 -0.001 0.000 0.181 289 N C -0.014 174.796 175.510 -1.166 0.000 1.080 289 N CA 0.655 53.275 53.050 -0.718 0.000 0.893 289 N CB 0.441 38.356 38.487 -0.952 0.000 0.973 289 N HN 0.152 nan 8.380 nan 0.000 0.456 290 F N -1.457 118.290 119.950 -0.338 0.000 2.899 290 F HA 0.494 5.020 4.527 -0.001 0.000 0.337 290 F C 1.090 176.796 175.800 -0.157 0.000 1.129 290 F CA -0.322 57.460 58.000 -0.363 0.000 1.128 290 F CB -0.013 38.596 39.000 -0.652 0.000 1.154 290 F HN -0.111 nan 8.300 nan 0.000 0.531 291 A N 0.262 123.098 122.820 0.027 0.000 3.413 291 A HA -0.237 4.083 4.320 -0.001 0.000 0.268 291 A C 0.667 178.307 177.584 0.093 0.000 1.128 291 A CA 1.676 53.741 52.037 0.046 0.000 1.062 291 A CB -2.509 16.510 19.000 0.031 0.000 1.121 291 A HN 0.518 nan 8.150 nan 0.000 0.895 292 T N -1.182 113.459 114.554 0.145 0.000 2.900 292 T HA 0.702 5.051 4.350 -0.001 0.000 0.295 292 T C -0.120 174.760 174.700 0.299 0.000 1.044 292 T CA 0.232 62.445 62.100 0.188 0.000 0.995 292 T CB 1.754 70.742 68.868 0.201 0.000 1.072 292 T HN 1.715 nan 8.240 nan 0.000 0.473 293 S N 1.977 117.831 115.700 0.256 0.000 2.603 293 S HA 0.294 4.764 4.470 -0.001 0.000 0.268 293 S C 1.225 176.021 174.600 0.327 0.000 1.317 293 S CA -0.867 57.499 58.200 0.277 0.000 1.012 293 S CB 0.736 64.029 63.200 0.156 0.000 0.926 293 S HN 0.771 nan 8.310 nan 0.000 0.539 294 L N 1.698 123.012 121.223 0.153 0.000 2.046 294 L HA 0.013 4.352 4.340 -0.001 0.000 0.208 294 L C 2.063 178.877 176.870 -0.094 0.000 1.077 294 L CA 1.800 56.487 54.840 -0.256 0.000 0.747 294 L CB -1.477 40.211 42.059 -0.618 0.000 0.896 294 L HN 0.895 nan 8.230 nan 0.000 0.432 295 Y N 0.782 121.020 120.300 -0.103 0.000 2.002 295 Y HA -0.437 4.112 4.550 -0.001 0.000 0.268 295 Y C 2.924 178.790 175.900 -0.056 0.000 1.177 295 Y CA 2.810 60.862 58.100 -0.080 0.000 1.111 295 Y CB -0.950 37.483 38.460 -0.046 0.000 0.952 295 Y HN 0.529 nan 8.280 nan 0.000 0.491 296 S N 0.115 115.987 115.700 0.286 0.000 2.359 296 S HA -0.338 4.132 4.470 -0.001 0.000 0.222 296 S C 2.104 176.733 174.600 0.049 0.000 1.038 296 S CA 1.647 59.955 58.200 0.180 0.000 1.051 296 S CB -0.915 62.381 63.200 0.160 0.000 0.944 296 S HN 0.512 nan 8.310 nan 0.000 0.433 297 M N 1.850 121.486 119.600 0.061 0.000 2.151 297 M HA -0.128 4.351 4.480 -0.001 0.000 0.256 297 M C 2.279 178.526 176.300 -0.088 0.000 1.072 297 M CA 1.774 57.082 55.300 0.014 0.000 1.090 297 M CB -1.281 31.381 32.600 0.102 0.000 1.294 297 M HN 0.404 nan 8.290 nan 0.000 0.415 298 I N -0.395 120.075 120.570 -0.166 0.000 2.091 298 I HA -0.395 3.774 4.170 -0.001 0.000 0.239 298 I C 2.450 178.427 176.117 -0.233 0.000 1.061 298 I CA 1.736 62.890 61.300 -0.244 0.000 1.317 298 I CB -0.696 37.096 38.000 -0.347 0.000 1.031 298 I HN 0.381 nan 8.210 nan 0.000 0.401 299 K N 1.025 121.279 120.400 -0.243 0.000 2.218 299 K HA -0.198 4.121 4.320 -0.001 0.000 0.205 299 K C 1.893 178.439 176.600 -0.090 0.000 1.046 299 K CA 1.715 57.896 56.287 -0.177 0.000 0.933 299 K CB -0.270 32.178 32.500 -0.086 0.000 0.728 299 K HN 0.476 nan 8.250 nan 0.000 0.454 300 G N -0.322 108.438 108.800 -0.067 0.000 2.744 300 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.211 300 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.211 300 G C 1.081 175.948 174.900 -0.055 0.000 1.146 300 G CA 0.180 45.254 45.100 -0.043 0.000 0.787 300 G HN 0.270 nan 8.290 nan 0.000 0.534 301 D N 0.070 120.421 120.400 -0.082 0.000 2.355 301 D HA 0.038 4.677 4.640 -0.001 0.000 0.206 301 D C 1.300 177.562 176.300 -0.063 0.000 1.010 301 D CA 0.729 54.686 54.000 -0.072 0.000 0.875 301 D CB 0.653 41.400 40.800 -0.089 0.000 0.966 301 D HN 0.391 nan 8.370 nan 0.000 0.512 302 T N -1.663 112.823 114.554 -0.113 0.000 2.938 302 T HA 0.641 4.990 4.350 -0.001 0.000 0.285 302 T C 0.120 174.779 174.700 -0.070 0.000 1.028 302 T CA -0.603 61.424 62.100 -0.121 0.000 1.005 302 T CB 2.267 70.898 68.868 -0.396 0.000 1.157 302 T HN 0.001 nan 8.240 nan 0.000 0.550 303 S N -1.284 114.418 115.700 0.004 0.000 2.656 303 S HA 0.827 5.296 4.470 -0.001 0.000 0.273 303 S C 0.628 175.282 174.600 0.089 0.000 1.168 303 S CA -0.091 58.128 58.200 0.032 0.000 0.817 303 S CB 0.913 64.139 63.200 0.043 0.000 1.146 303 S HN 2.383 nan 8.310 nan 0.000 0.475 304 G N 1.592 110.430 108.800 0.063 0.000 2.550 304 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.277 304 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.277 304 G C 0.061 175.025 174.900 0.107 0.000 1.190 304 G CA 0.977 46.122 45.100 0.075 0.000 0.971 304 G HN 0.877 nan 8.290 nan 0.000 0.559 305 D N -1.100 119.397 120.400 0.161 0.000 2.120 305 D HA 0.084 4.723 4.640 -0.001 0.000 0.202 305 D C 1.976 178.553 176.300 0.463 0.000 0.972 305 D CA 1.508 55.684 54.000 0.294 0.000 0.837 305 D CB -0.168 40.685 40.800 0.088 0.000 0.989 305 D HN 0.428 nan 8.370 nan 0.000 0.469 306 Y N 2.470 122.991 120.300 0.369 0.000 2.029 306 Y HA -0.394 4.156 4.550 -0.001 0.000 0.269 306 Y C 2.072 177.988 175.900 0.026 0.000 1.201 306 Y CA 1.863 60.060 58.100 0.163 0.000 1.115 306 Y CB -0.502 38.023 38.460 0.108 0.000 0.945 306 Y HN -0.158 nan 8.280 nan 0.000 0.497 307 K N 0.092 120.422 120.400 -0.116 0.000 2.009 307 K HA -0.233 4.086 4.320 -0.001 0.000 0.210 307 K C 2.327 178.823 176.600 -0.173 0.000 1.049 307 K CA 1.767 57.889 56.287 -0.274 0.000 0.929 307 K CB -0.297 32.106 32.500 -0.162 0.000 0.714 307 K HN 0.098 nan 8.250 nan 0.000 0.440 308 K N 0.567 120.945 120.400 -0.038 0.000 2.089 308 K HA -0.164 4.155 4.320 -0.001 0.000 0.210 308 K C 1.979 178.559 176.600 -0.034 0.000 1.048 308 K CA 1.650 57.932 56.287 -0.007 0.000 0.926 308 K CB -0.420 32.121 32.500 0.069 0.000 0.714 308 K HN 0.359 nan 8.250 nan 0.000 0.448 309 A N 1.025 123.824 122.820 -0.036 0.000 1.854 309 A HA -0.083 4.236 4.320 -0.001 0.000 0.214 309 A C 2.396 179.892 177.584 -0.147 0.000 1.192 309 A CA 1.094 53.072 52.037 -0.099 0.000 0.611 309 A CB -0.662 18.218 19.000 -0.200 0.000 0.832 309 A HN 0.254 nan 8.150 nan 0.000 0.442 310 L N -0.525 120.573 121.223 -0.207 0.000 2.043 310 L HA -0.225 4.114 4.340 -0.001 0.000 0.212 310 L C 2.463 179.185 176.870 -0.247 0.000 1.075 310 L CA 1.292 55.985 54.840 -0.244 0.000 0.752 310 L CB -0.648 41.190 42.059 -0.368 0.000 0.891 310 L HN 0.371 nan 8.230 nan 0.000 0.432 311 L N -0.792 120.258 121.223 -0.288 0.000 2.362 311 L HA -0.177 4.162 4.340 -0.001 0.000 0.219 311 L C 2.268 179.072 176.870 -0.110 0.000 1.134 311 L CA 0.671 55.297 54.840 -0.357 0.000 0.807 311 L CB -0.186 41.591 42.059 -0.470 0.000 0.927 311 L HN 0.290 nan 8.230 nan 0.000 0.447 312 L N -1.448 119.734 121.223 -0.069 0.000 2.202 312 L HA -0.066 4.273 4.340 -0.001 0.000 0.205 312 L C 2.246 179.108 176.870 -0.014 0.000 1.083 312 L CA 0.463 55.300 54.840 -0.004 0.000 0.790 312 L CB -0.165 41.888 42.059 -0.009 0.000 0.942 312 L HN 0.171 nan 8.230 nan 0.000 0.452 313 L N -0.705 120.483 121.223 -0.058 0.000 1.988 313 L HA -0.261 4.079 4.340 -0.001 0.000 0.207 313 L C 2.882 179.732 176.870 -0.034 0.000 1.071 313 L CA 1.389 56.197 54.840 -0.054 0.000 0.744 313 L CB -0.723 41.284 42.059 -0.087 0.000 0.893 313 L HN 0.458 nan 8.230 nan 0.000 0.433 314 C N -0.008 119.250 119.300 -0.070 0.000 2.807 314 C HA 0.183 4.642 4.460 -0.001 0.000 0.290 314 C C 1.701 176.709 174.990 0.030 0.000 1.210 314 C CA 0.790 59.771 59.018 -0.062 0.000 1.791 314 C CB -1.273 26.374 27.740 -0.156 0.000 2.020 314 C HN 0.777 nan 8.230 nan 0.000 0.432 315 G N -1.461 107.407 108.800 0.113 0.000 2.660 315 G HA2 0.366 4.325 3.960 -0.001 0.000 0.215 315 G HA3 0.366 4.325 3.960 -0.001 0.000 0.215 315 G C 0.632 175.702 174.900 0.283 0.000 1.345 315 G CA 0.481 45.732 45.100 0.251 0.000 0.877 315 G HN 2.660 nan 8.290 nan 0.000 0.549 316 G N -0.972 107.908 108.800 0.133 0.000 2.438 316 G HA2 0.042 4.001 3.960 -0.001 0.000 0.272 316 G HA3 0.042 4.001 3.960 -0.001 0.000 0.272 316 G C 0.586 175.470 174.900 -0.026 0.000 0.991 316 G CA 1.352 46.475 45.100 0.038 0.000 1.348 316 G HN 1.162 nan 8.290 nan 0.000 0.483 317 E N -0.070 119.976 120.200 -0.257 0.000 2.030 317 E HA -0.072 4.277 4.350 -0.001 0.000 0.189 317 E C 1.999 178.504 176.600 -0.159 0.000 0.974 317 E CA 0.486 56.630 56.400 -0.427 0.000 0.807 317 E CB 0.056 29.359 29.700 -0.662 0.000 0.771 317 E HN 0.556 nan 8.360 nan 0.000 0.451 318 D N 1.125 121.457 120.400 -0.113 0.000 2.157 318 D HA -0.159 4.480 4.640 -0.001 0.000 0.197 318 D C 0.040 176.332 176.300 -0.015 0.000 0.995 318 D CA 1.475 55.445 54.000 -0.049 0.000 0.860 318 D CB -0.268 40.514 40.800 -0.030 0.000 1.016 318 D HN -0.124 nan 8.370 nan 0.000 0.452 319 D N 0.000 120.396 120.400 -0.007 0.000 6.856 319 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 319 D CA 0.000 54.002 54.000 0.002 0.000 0.868 319 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683