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 2wyu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTVDLSGKK ALVMGVTNQR SLGFAIAAKL KEAGAEVALS YQAERLRPEA DATA SEQUENCE EKLAEALGGA LLFRADVTQD EELDALFAGV KEAFGGLDYL VHAIAFAPRE DATA SEQUENCE AMEGRYIDTR RQDWLLALEV SAYSLVAVAR RAEPLLREGG GIVTLTYYAS DATA SEQUENCE EKVVPKYNVM AIAKAALEAS VRYLAYELGP KGVRVNAISA GPVRTVAARS DATA SEQUENCE IPGFTKMYDR VAQTAPLRRN ITQEEVGNLG LFLLSPLASG ITGEVVYVDA DATA SEQUENCE GYHIMG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 L N 1.218 122.449 121.223 0.013 0.000 2.334 2 L HA 0.894 5.228 4.340 -0.009 0.000 0.273 2 L C -0.146 176.735 176.870 0.018 0.000 1.013 2 L CA -0.734 54.116 54.840 0.017 0.000 0.816 2 L CB 2.316 44.388 42.059 0.022 0.000 1.278 2 L HN 0.832 nan 8.230 nan 0.000 0.431 3 T N -0.909 113.657 114.554 0.019 0.000 2.841 3 T HA 0.623 4.968 4.350 -0.009 0.000 0.283 3 T C -0.576 174.137 174.700 0.022 0.000 1.000 3 T CA -0.734 61.377 62.100 0.018 0.000 0.977 3 T CB 1.778 70.654 68.868 0.014 0.000 0.979 3 T HN 0.159 nan 8.240 nan 0.000 0.446 4 V N 3.106 123.033 119.914 0.023 0.000 2.318 4 V HA 0.411 4.526 4.120 -0.009 0.000 0.271 4 V C -0.319 175.786 176.094 0.017 0.000 1.030 4 V CA -0.590 61.723 62.300 0.023 0.000 0.844 4 V CB 0.672 32.510 31.823 0.026 0.000 1.015 4 V HN 1.000 nan 8.190 nan 0.000 0.460 5 D N 4.886 125.296 120.400 0.018 0.000 2.460 5 D HA 0.358 4.993 4.640 -0.009 0.000 0.232 5 D C 0.362 176.677 176.300 0.024 0.000 1.079 5 D CA -0.315 53.695 54.000 0.016 0.000 0.864 5 D CB 1.392 42.200 40.800 0.012 0.000 1.048 5 D HN 0.440 nan 8.370 nan 0.000 0.523 6 L N 2.147 123.389 121.223 0.031 0.000 2.728 6 L HA 0.221 4.556 4.340 -0.009 0.000 0.235 6 L C 0.645 177.534 176.870 0.031 0.000 1.197 6 L CA -0.346 54.529 54.840 0.059 0.000 0.992 6 L CB -0.104 42.015 42.059 0.101 0.000 1.263 6 L HN 0.167 nan 8.230 nan 0.000 0.484 7 S N 0.753 116.458 115.700 0.008 0.000 2.558 7 S HA 0.215 4.679 4.470 -0.009 0.000 0.293 7 S C 1.361 175.944 174.600 -0.029 0.000 1.292 7 S CA 0.883 59.077 58.200 -0.011 0.000 1.063 7 S CB 0.803 63.998 63.200 -0.009 0.000 0.831 7 S HN 0.728 nan 8.310 nan 0.000 0.499 8 G N 2.302 111.070 108.800 -0.054 0.000 2.234 8 G HA2 -0.221 3.734 3.960 -0.009 0.000 0.260 8 G HA3 -0.221 3.734 3.960 -0.009 0.000 0.260 8 G C -0.020 174.802 174.900 -0.131 0.000 0.987 8 G CA -0.003 45.047 45.100 -0.082 0.000 0.625 8 G HN 0.539 nan 8.290 nan 0.000 0.532 9 K N 0.638 120.967 120.400 -0.118 0.000 2.118 9 K HA 0.577 4.892 4.320 -0.009 0.000 0.264 9 K C 0.114 176.555 176.600 -0.264 0.000 1.000 9 K CA -0.184 55.989 56.287 -0.190 0.000 0.929 9 K CB 1.105 33.566 32.500 -0.065 0.000 1.021 9 K HN 0.157 nan 8.250 nan 0.000 0.463 10 K N 0.830 120.994 120.400 -0.394 0.000 2.426 10 K HA 0.551 4.865 4.320 -0.009 0.000 0.254 10 K C -0.858 175.611 176.600 -0.218 0.000 0.936 10 K CA -0.717 55.274 56.287 -0.493 0.000 0.801 10 K CB 2.272 34.310 32.500 -0.770 0.000 1.139 10 K HN 0.673 nan 8.250 nan 0.000 0.424 11 A N 2.820 125.639 122.820 -0.002 0.000 2.365 11 A HA 0.677 4.992 4.320 -0.009 0.000 0.318 11 A C -1.338 176.391 177.584 0.241 0.000 1.091 11 A CA -0.743 51.401 52.037 0.179 0.000 0.763 11 A CB 1.041 20.180 19.000 0.232 0.000 1.248 11 A HN 0.552 nan 8.150 nan 0.000 0.442 12 L N 3.164 124.502 121.223 0.192 0.000 2.305 12 L HA 0.696 5.031 4.340 -0.009 0.000 0.284 12 L C -1.182 175.753 176.870 0.108 0.000 1.013 12 L CA -0.274 54.643 54.840 0.129 0.000 0.819 12 L CB 1.619 43.690 42.059 0.021 0.000 1.227 12 L HN 0.383 nan 8.230 nan 0.000 0.417 13 V N 6.626 126.597 119.914 0.095 0.000 2.409 13 V HA 0.535 4.650 4.120 -0.009 0.000 0.291 13 V C 0.056 176.188 176.094 0.064 0.000 1.020 13 V CA -0.395 61.950 62.300 0.076 0.000 0.848 13 V CB 1.415 33.272 31.823 0.057 0.000 0.990 13 V HN 0.795 nan 8.190 nan 0.000 0.430 14 M N 3.169 122.797 119.600 0.048 0.000 2.456 14 M HA 0.671 5.145 4.480 -0.009 0.000 0.324 14 M C 0.926 177.215 176.300 -0.018 0.000 1.124 14 M CA -0.150 55.164 55.300 0.024 0.000 0.959 14 M CB 2.039 34.660 32.600 0.035 0.000 1.692 14 M HN 0.855 nan 8.290 nan 0.000 0.444 15 G N 1.476 110.271 108.800 -0.007 0.000 2.176 15 G HA2 -0.155 3.800 3.960 -0.009 0.000 0.232 15 G HA3 -0.155 3.800 3.960 -0.009 0.000 0.232 15 G C -0.354 174.558 174.900 0.020 0.000 0.986 15 G CA -0.474 44.612 45.100 -0.023 0.000 0.643 15 G HN 0.559 nan 8.290 nan 0.000 0.522 16 V N 1.863 121.811 119.914 0.057 0.000 2.432 16 V HA 0.600 4.715 4.120 -0.009 0.000 0.275 16 V C 1.377 177.524 176.094 0.088 0.000 1.043 16 V CA 0.975 63.331 62.300 0.093 0.000 0.925 16 V CB 1.308 33.220 31.823 0.148 0.000 0.985 16 V HN 0.745 nan 8.190 nan 0.000 0.466 17 T N -0.045 114.546 114.554 0.063 0.000 3.016 17 T HA 0.252 4.597 4.350 -0.009 0.000 0.271 17 T C 0.398 175.095 174.700 -0.006 0.000 0.968 17 T CA -0.178 61.942 62.100 0.033 0.000 0.891 17 T CB 0.158 69.038 68.868 0.021 0.000 1.149 17 T HN 0.517 nan 8.240 nan 0.000 0.524 18 N N 0.185 118.871 118.700 -0.023 0.000 2.504 18 N HA 0.197 4.931 4.740 -0.009 0.000 0.268 18 N C -0.078 175.297 175.510 -0.225 0.000 1.184 18 N CA -0.322 52.661 53.050 -0.111 0.000 0.875 18 N CB 2.207 40.643 38.487 -0.085 0.000 1.630 18 N HN 0.054 nan 8.380 nan 0.000 0.486 19 Q N 0.453 119.974 119.800 -0.465 0.000 2.291 19 Q HA 0.032 4.367 4.340 -0.009 0.000 0.205 19 Q C 0.069 175.845 176.000 -0.373 0.000 0.970 19 Q CA 1.036 56.283 55.803 -0.926 0.000 0.876 19 Q CB 0.197 28.401 28.738 -0.890 0.000 0.935 19 Q HN 0.186 nan 8.270 nan 0.000 0.455 20 R N 1.554 121.941 120.500 -0.187 0.000 3.235 20 R HA 0.156 4.491 4.340 -0.009 0.000 0.232 20 R C -0.703 175.584 176.300 -0.022 0.000 1.475 20 R CA -0.034 56.023 56.100 -0.070 0.000 1.405 20 R CB 0.332 30.588 30.300 -0.073 0.000 1.266 20 R HN 0.077 nan 8.270 nan 0.000 0.650 21 S N -0.465 115.264 115.700 0.048 0.000 2.565 21 S HA 0.270 4.734 4.470 -0.009 0.000 0.269 21 S C 0.650 175.328 174.600 0.131 0.000 1.153 21 S CA -1.002 57.246 58.200 0.079 0.000 0.835 21 S CB 1.123 64.372 63.200 0.081 0.000 1.122 21 S HN 0.292 nan 8.310 nan 0.000 0.462 22 L N 1.304 122.590 121.223 0.105 0.000 2.093 22 L HA 0.117 4.452 4.340 -0.009 0.000 0.208 22 L C 2.749 179.676 176.870 0.095 0.000 1.085 22 L CA 1.661 56.561 54.840 0.101 0.000 0.755 22 L CB -1.207 40.906 42.059 0.090 0.000 0.904 22 L HN 0.989 nan 8.230 nan 0.000 0.435 23 G N 0.036 108.892 108.800 0.093 0.000 2.446 23 G HA2 -0.335 3.619 3.960 -0.009 0.000 0.217 23 G HA3 -0.335 3.619 3.960 -0.009 0.000 0.217 23 G C 1.524 176.479 174.900 0.091 0.000 1.168 23 G CA 0.659 45.805 45.100 0.077 0.000 0.771 23 G HN 0.277 nan 8.290 nan 0.000 0.551 24 F N 2.291 122.253 119.950 0.021 0.000 2.134 24 F HA 0.038 4.576 4.527 0.018 0.000 0.299 24 F C 2.864 178.678 175.800 0.024 0.000 1.097 24 F CA 1.452 59.465 58.000 0.022 0.000 1.264 24 F CB -0.162 38.848 39.000 0.016 0.000 1.001 24 F HN 0.234 nan 8.300 nan 0.000 0.479 25 A N 0.616 123.540 122.820 0.173 0.000 1.908 25 A HA -0.194 4.121 4.320 -0.009 0.000 0.218 25 A C 2.230 179.799 177.584 -0.025 0.000 1.181 25 A CA 2.120 54.212 52.037 0.091 0.000 0.627 25 A CB -1.224 17.846 19.000 0.118 0.000 0.818 25 A HN 0.512 nan 8.150 nan 0.000 0.445 26 I N -0.370 120.186 120.570 -0.024 0.000 2.202 26 I HA -0.248 3.917 4.170 -0.009 0.000 0.242 26 I C 2.978 179.033 176.117 -0.103 0.000 1.091 26 I CA 0.978 62.250 61.300 -0.047 0.000 1.368 26 I CB -0.392 37.596 38.000 -0.021 0.000 1.058 26 I HN 0.344 nan 8.210 nan 0.000 0.410 27 A N 0.888 123.612 122.820 -0.160 0.000 1.908 27 A HA -0.231 4.084 4.320 -0.009 0.000 0.218 27 A C 2.544 179.965 177.584 -0.271 0.000 1.181 27 A CA 2.122 54.031 52.037 -0.213 0.000 0.627 27 A CB -0.919 17.908 19.000 -0.289 0.000 0.818 27 A HN 0.446 nan 8.150 nan 0.000 0.445 28 A N -0.504 122.083 122.820 -0.389 0.000 1.902 28 A HA -0.135 4.180 4.320 -0.009 0.000 0.217 28 A C 2.083 179.592 177.584 -0.124 0.000 1.181 28 A CA 1.755 53.622 52.037 -0.282 0.000 0.623 28 A CB -0.334 18.520 19.000 -0.242 0.000 0.818 28 A HN 0.369 nan 8.150 nan 0.000 0.443 29 K N -0.112 120.234 120.400 -0.091 0.000 2.097 29 K HA -0.001 4.314 4.320 -0.009 0.000 0.205 29 K C 1.875 178.441 176.600 -0.056 0.000 1.050 29 K CA 0.906 57.162 56.287 -0.051 0.000 0.938 29 K CB -0.660 31.820 32.500 -0.032 0.000 0.718 29 K HN 0.546 nan 8.250 nan 0.000 0.442 30 L N 1.079 122.257 121.223 -0.074 0.000 2.042 30 L HA -0.204 4.130 4.340 -0.009 0.000 0.210 30 L C 2.445 179.296 176.870 -0.032 0.000 1.076 30 L CA 1.261 56.066 54.840 -0.058 0.000 0.749 30 L CB -0.353 41.679 42.059 -0.046 0.000 0.893 30 L HN 0.058 nan 8.230 nan 0.000 0.432 31 K N 0.355 120.727 120.400 -0.047 0.000 2.026 31 K HA -0.173 4.141 4.320 -0.009 0.000 0.208 31 K C 1.955 178.543 176.600 -0.020 0.000 1.048 31 K CA 1.442 57.710 56.287 -0.033 0.000 0.929 31 K CB -0.310 32.160 32.500 -0.050 0.000 0.713 31 K HN 0.423 nan 8.250 nan 0.000 0.439 32 E N 0.307 120.492 120.200 -0.024 0.000 2.153 32 E HA -0.135 4.209 4.350 -0.009 0.000 0.194 32 E C 1.719 178.316 176.600 -0.005 0.000 0.988 32 E CA 1.113 57.506 56.400 -0.010 0.000 0.811 32 E CB -0.067 29.629 29.700 -0.008 0.000 0.746 32 E HN 0.284 nan 8.360 nan 0.000 0.466 33 A N -0.111 122.704 122.820 -0.009 0.000 2.206 33 A HA 0.226 4.541 4.320 -0.009 0.000 0.211 33 A C 1.761 179.348 177.584 0.005 0.000 1.158 33 A CA 0.982 53.017 52.037 -0.002 0.000 0.761 33 A CB -0.049 18.944 19.000 -0.012 0.000 0.801 33 A HN 0.362 nan 8.150 nan 0.000 0.473 34 G N -2.542 106.260 108.800 0.003 0.000 2.192 34 G HA2 0.188 4.142 3.960 -0.009 0.000 0.193 34 G HA3 0.188 4.142 3.960 -0.009 0.000 0.193 34 G C 0.398 175.299 174.900 0.003 0.000 0.999 34 G CA 0.087 45.189 45.100 0.004 0.000 0.659 34 G HN 1.416 nan 8.290 nan 0.000 0.503 35 A N 0.095 122.926 122.820 0.018 0.000 2.366 35 A HA 0.654 4.969 4.320 -0.009 0.000 0.249 35 A C 0.405 177.978 177.584 -0.018 0.000 1.084 35 A CA 0.588 52.637 52.037 0.020 0.000 0.794 35 A CB 0.525 19.590 19.000 0.109 0.000 1.034 35 A HN 0.602 nan 8.150 nan 0.000 0.491 36 E N 0.702 120.853 120.200 -0.081 0.000 2.249 36 E HA 0.513 4.858 4.350 -0.009 0.000 0.280 36 E C -1.328 175.262 176.600 -0.016 0.000 1.016 36 E CA -0.450 55.904 56.400 -0.076 0.000 0.830 36 E CB 1.058 30.649 29.700 -0.181 0.000 1.081 36 E HN 0.364 nan 8.360 nan 0.000 0.395 37 V N 2.770 122.747 119.914 0.104 0.000 2.555 37 V HA 0.637 4.751 4.120 -0.009 0.000 0.302 37 V C -0.355 175.919 176.094 0.299 0.000 1.038 37 V CA -0.683 61.720 62.300 0.172 0.000 0.887 37 V CB 1.477 33.346 31.823 0.076 0.000 0.991 37 V HN 0.808 nan 8.190 nan 0.000 0.434 38 A N 5.552 128.586 122.820 0.356 0.000 2.330 38 A HA 0.894 5.209 4.320 -0.009 0.000 0.327 38 A C -0.949 176.760 177.584 0.209 0.000 1.155 38 A CA -0.541 51.675 52.037 0.298 0.000 0.803 38 A CB 0.843 20.026 19.000 0.305 0.000 1.208 38 A HN 0.787 nan 8.150 nan 0.000 0.477 39 L N 2.397 123.733 121.223 0.188 0.000 2.307 39 L HA 0.463 4.797 4.340 -0.009 0.000 0.284 39 L C 0.752 177.751 176.870 0.215 0.000 1.023 39 L CA -0.588 54.351 54.840 0.165 0.000 0.810 39 L CB 2.037 44.181 42.059 0.142 0.000 1.231 39 L HN 0.874 nan 8.230 nan 0.000 0.423 40 S N 1.771 117.565 115.700 0.157 0.000 2.617 40 S HA 0.578 5.042 4.470 -0.009 0.000 0.269 40 S C -0.783 173.938 174.600 0.202 0.000 1.292 40 S CA -0.468 57.811 58.200 0.131 0.000 1.010 40 S CB 1.065 64.276 63.200 0.018 0.000 0.944 40 S HN 0.484 nan 8.310 nan 0.000 0.536 41 Y N -1.384 118.933 120.300 0.028 0.000 2.534 41 Y HA 0.520 5.063 4.550 -0.012 0.000 0.345 41 Y C 0.802 176.704 175.900 0.002 0.000 1.031 41 Y CA -1.240 56.866 58.100 0.010 0.000 1.022 41 Y CB 1.311 39.772 38.460 0.002 0.000 1.292 41 Y HN 0.665 nan 8.280 nan 0.000 0.459 42 Q N 2.037 121.873 119.800 0.060 0.000 2.137 42 Q HA 0.392 4.727 4.340 -0.009 0.000 0.198 42 Q C -0.286 175.679 176.000 -0.059 0.000 0.960 42 Q CA 1.238 57.020 55.803 -0.034 0.000 0.847 42 Q CB 0.175 28.903 28.738 -0.016 0.000 0.915 42 Q HN 0.874 nan 8.270 nan 0.000 0.448 43 A N -0.365 122.480 122.820 0.043 0.000 2.549 43 A HA 0.295 4.610 4.320 -0.009 0.000 0.297 43 A C -0.331 177.368 177.584 0.191 0.000 1.061 43 A CA -0.492 51.577 52.037 0.054 0.000 0.690 43 A CB 1.435 20.455 19.000 0.034 0.000 1.287 43 A HN 0.159 nan 8.150 nan 0.000 0.402 44 E N 0.898 121.187 120.200 0.148 0.000 2.204 44 E HA -0.186 4.158 4.350 -0.009 0.000 0.195 44 E C 1.860 178.534 176.600 0.122 0.000 0.990 44 E CA 1.937 58.466 56.400 0.215 0.000 0.821 44 E CB -0.126 29.648 29.700 0.123 0.000 0.750 44 E HN 0.662 nan 8.360 nan 0.000 0.477 45 R N 0.010 120.555 120.500 0.074 0.000 2.293 45 R HA -0.064 4.270 4.340 -0.009 0.000 0.219 45 R C 1.445 177.757 176.300 0.021 0.000 1.091 45 R CA 1.175 57.295 56.100 0.033 0.000 1.004 45 R CB -0.410 29.902 30.300 0.020 0.000 0.865 45 R HN 0.235 nan 8.270 nan 0.000 0.469 46 L N 0.524 121.780 121.223 0.055 0.000 2.607 46 L HA 0.227 4.562 4.340 -0.009 0.000 0.228 46 L C 2.254 179.054 176.870 -0.117 0.000 1.123 46 L CA -0.220 54.629 54.840 0.015 0.000 0.890 46 L CB -0.045 42.063 42.059 0.083 0.000 1.103 46 L HN 0.093 nan 8.230 nan 0.000 0.468 47 R N 1.734 122.119 120.500 -0.192 0.000 2.103 47 R HA -0.154 4.180 4.340 -0.009 0.000 0.242 47 R C -0.689 175.434 176.300 -0.295 0.000 1.142 47 R CA 1.903 57.728 56.100 -0.457 0.000 0.960 47 R CB -1.260 28.865 30.300 -0.292 0.000 0.858 47 R HN 0.155 nan 8.270 nan 0.000 0.439 48 P HA -0.164 nan 4.420 nan 0.000 0.216 48 P C 0.708 177.940 177.300 -0.113 0.000 1.153 48 P CA 1.495 64.523 63.100 -0.119 0.000 0.848 48 P CB -0.114 31.539 31.700 -0.077 0.000 0.787 49 E N -0.024 120.114 120.200 -0.103 0.000 2.058 49 E HA -0.240 4.105 4.350 -0.009 0.000 0.194 49 E C 1.886 178.431 176.600 -0.092 0.000 0.997 49 E CA 1.546 57.897 56.400 -0.082 0.000 0.801 49 E CB -0.610 29.055 29.700 -0.057 0.000 0.746 49 E HN 0.070 nan 8.360 nan 0.000 0.450 50 A N 0.941 123.669 122.820 -0.154 0.000 1.898 50 A HA -0.208 4.106 4.320 -0.009 0.000 0.216 50 A C 1.945 179.451 177.584 -0.130 0.000 1.181 50 A CA 1.629 53.571 52.037 -0.158 0.000 0.620 50 A CB -0.530 18.246 19.000 -0.374 0.000 0.819 50 A HN 0.379 nan 8.150 nan 0.000 0.442 51 E N -0.079 120.019 120.200 -0.169 0.000 2.085 51 E HA -0.206 4.138 4.350 -0.009 0.000 0.194 51 E C 2.018 178.584 176.600 -0.057 0.000 0.994 51 E CA 1.453 57.786 56.400 -0.113 0.000 0.801 51 E CB -0.153 29.475 29.700 -0.120 0.000 0.743 51 E HN 0.576 nan 8.360 nan 0.000 0.453 52 K N 0.427 120.794 120.400 -0.055 0.000 2.148 52 K HA -0.101 4.213 4.320 -0.009 0.000 0.204 52 K C 2.187 178.786 176.600 -0.002 0.000 1.050 52 K CA 0.775 57.042 56.287 -0.034 0.000 0.942 52 K CB -0.069 32.401 32.500 -0.050 0.000 0.724 52 K HN 0.124 nan 8.250 nan 0.000 0.446 53 L N 0.435 121.668 121.223 0.017 0.000 2.046 53 L HA -0.170 4.164 4.340 -0.009 0.000 0.208 53 L C 2.604 179.586 176.870 0.186 0.000 1.077 53 L CA 1.155 56.073 54.840 0.129 0.000 0.747 53 L CB -0.612 41.542 42.059 0.159 0.000 0.896 53 L HN 0.173 nan 8.230 nan 0.000 0.432 54 A N 0.708 123.581 122.820 0.087 0.000 1.902 54 A HA -0.240 4.074 4.320 -0.009 0.000 0.217 54 A C 2.270 179.892 177.584 0.063 0.000 1.181 54 A CA 1.817 53.894 52.037 0.066 0.000 0.623 54 A CB -0.558 18.451 19.000 0.015 0.000 0.818 54 A HN 0.624 nan 8.150 nan 0.000 0.443 55 E N 0.012 120.239 120.200 0.045 0.000 2.106 55 E HA -0.020 4.325 4.350 -0.009 0.000 0.192 55 E C 1.921 178.563 176.600 0.070 0.000 0.984 55 E CA 1.065 57.488 56.400 0.039 0.000 0.806 55 E CB -0.431 29.277 29.700 0.014 0.000 0.750 55 E HN 0.430 nan 8.360 nan 0.000 0.458 56 A N 1.390 124.276 122.820 0.109 0.000 2.070 56 A HA -0.042 4.272 4.320 -0.009 0.000 0.220 56 A C 2.171 179.899 177.584 0.240 0.000 1.159 56 A CA 0.883 53.022 52.037 0.170 0.000 0.656 56 A CB -0.493 18.610 19.000 0.173 0.000 0.800 56 A HN 0.326 nan 8.150 nan 0.000 0.453 57 L N -1.284 120.055 121.223 0.193 0.000 2.591 57 L HA 0.177 4.511 4.340 -0.009 0.000 0.228 57 L C 1.591 178.486 176.870 0.041 0.000 1.133 57 L CA 0.498 55.380 54.840 0.071 0.000 0.880 57 L CB -0.148 41.906 42.059 -0.009 0.000 1.033 57 L HN 0.557 nan 8.230 nan 0.000 0.450 58 G N 0.255 109.087 108.800 0.053 0.000 2.176 58 G HA2 -0.076 3.878 3.960 -0.009 0.000 0.252 58 G HA3 -0.076 3.878 3.960 -0.009 0.000 0.252 58 G C 0.503 175.420 174.900 0.028 0.000 1.024 58 G CA 0.078 45.198 45.100 0.034 0.000 0.755 58 G HN 0.825 nan 8.290 nan 0.000 0.507 59 G N -2.038 106.782 108.800 0.033 0.000 3.014 59 G HA2 0.605 4.559 3.960 -0.009 0.000 0.683 59 G HA3 0.605 4.559 3.960 -0.009 0.000 0.683 59 G C -0.349 174.576 174.900 0.042 0.000 1.271 59 G CA 0.848 45.966 45.100 0.031 0.000 0.843 59 G HN 2.527 nan 8.290 nan 0.000 0.612 60 A N 2.198 125.044 122.820 0.043 0.000 2.589 60 A HA 0.831 5.146 4.320 -0.009 0.000 0.296 60 A C -0.250 177.357 177.584 0.038 0.000 1.062 60 A CA -0.712 51.366 52.037 0.068 0.000 0.686 60 A CB 1.112 20.154 19.000 0.070 0.000 1.282 60 A HN 1.456 nan 8.150 nan 0.000 0.404 61 L N 1.395 122.655 121.223 0.062 0.000 2.436 61 L HA 0.481 4.816 4.340 -0.009 0.000 0.265 61 L C -0.511 176.282 176.870 -0.128 0.000 1.168 61 L CA -0.202 54.588 54.840 -0.083 0.000 0.815 61 L CB 0.594 42.598 42.059 -0.092 0.000 1.109 61 L HN 0.592 nan 8.230 nan 0.000 0.462 62 L N 2.239 123.256 121.223 -0.343 0.000 2.365 62 L HA 0.554 4.888 4.340 -0.009 0.000 0.273 62 L C -1.233 175.374 176.870 -0.438 0.000 1.000 62 L CA -0.382 54.358 54.840 -0.167 0.000 0.819 62 L CB 1.877 43.899 42.059 -0.061 0.000 1.284 62 L HN 0.347 nan 8.230 nan 0.000 0.418 63 F N 1.178 121.209 119.950 0.134 0.000 2.557 63 F HA 0.453 4.972 4.527 -0.013 0.000 0.316 63 F C 0.063 175.637 175.800 -0.378 0.000 1.141 63 F CA -0.615 57.340 58.000 -0.075 0.000 0.922 63 F CB 1.910 40.808 39.000 -0.171 0.000 1.194 63 F HN 0.352 nan 8.300 nan 0.000 0.443 64 R N 2.546 122.761 120.500 -0.475 0.000 2.298 64 R HA 0.802 5.136 4.340 -0.009 0.000 0.310 64 R C -1.191 174.897 176.300 -0.353 0.000 1.068 64 R CA -0.127 55.462 56.100 -0.852 0.000 0.957 64 R CB 0.594 30.472 30.300 -0.702 0.000 1.003 64 R HN 0.849 nan 8.270 nan 0.000 0.454 65 A N 4.008 126.649 122.820 -0.299 0.000 2.555 65 A HA 0.188 4.503 4.320 -0.009 0.000 0.297 65 A C -1.800 175.722 177.584 -0.104 0.000 1.060 65 A CA -0.881 51.069 52.037 -0.145 0.000 0.710 65 A CB 1.582 20.529 19.000 -0.090 0.000 1.282 65 A HN 0.746 nan 8.150 nan 0.000 0.399 66 D N 2.290 122.650 120.400 -0.067 0.000 2.232 66 D HA 0.317 4.952 4.640 -0.009 0.000 0.242 66 D C 1.321 177.617 176.300 -0.006 0.000 1.093 66 D CA 0.142 54.117 54.000 -0.042 0.000 0.845 66 D CB 1.929 42.703 40.800 -0.044 0.000 1.124 66 D HN 0.736 nan 8.370 nan 0.000 0.467 67 V N 2.019 121.939 119.914 0.010 0.000 3.444 67 V HA -0.068 4.047 4.120 -0.009 0.000 0.271 67 V C 1.665 177.804 176.094 0.075 0.000 1.188 67 V CA 1.667 63.998 62.300 0.051 0.000 1.168 67 V CB -1.155 30.707 31.823 0.066 0.000 0.810 67 V HN 0.662 nan 8.190 nan 0.000 0.500 68 T N -3.093 111.493 114.554 0.052 0.000 3.129 68 T HA 0.146 4.490 4.350 -0.009 0.000 0.251 68 T C 0.746 175.482 174.700 0.059 0.000 1.117 68 T CA 0.078 62.219 62.100 0.068 0.000 1.034 68 T CB -0.132 68.759 68.868 0.038 0.000 0.968 68 T HN 0.512 nan 8.240 nan 0.000 0.526 69 Q N 1.680 121.507 119.800 0.046 0.000 2.413 69 Q HA 0.317 4.651 4.340 -0.009 0.000 0.258 69 Q C -0.194 175.834 176.000 0.046 0.000 1.037 69 Q CA -0.444 55.380 55.803 0.035 0.000 0.764 69 Q CB 1.688 30.433 28.738 0.013 0.000 1.217 69 Q HN 0.261 nan 8.270 nan 0.000 0.490 70 D N 1.556 121.989 120.400 0.055 0.000 2.149 70 D HA -0.178 4.457 4.640 -0.009 0.000 0.198 70 D C 1.047 177.372 176.300 0.041 0.000 0.990 70 D CA 1.305 55.340 54.000 0.058 0.000 0.839 70 D CB 0.600 41.435 40.800 0.059 0.000 0.948 70 D HN 0.565 nan 8.370 nan 0.000 0.460 71 E N 0.557 120.775 120.200 0.029 0.000 2.106 71 E HA -0.143 4.202 4.350 -0.009 0.000 0.192 71 E C 1.997 178.610 176.600 0.021 0.000 0.984 71 E CA 0.638 57.051 56.400 0.022 0.000 0.806 71 E CB 0.032 29.741 29.700 0.014 0.000 0.750 71 E HN 0.426 nan 8.360 nan 0.000 0.458 72 E N 0.633 120.844 120.200 0.017 0.000 2.072 72 E HA -0.153 4.191 4.350 -0.009 0.000 0.191 72 E C 2.252 178.866 176.600 0.023 0.000 0.985 72 E CA 0.663 57.066 56.400 0.005 0.000 0.801 72 E CB -0.045 29.648 29.700 -0.012 0.000 0.750 72 E HN 0.243 nan 8.360 nan 0.000 0.452 73 L N 1.261 122.518 121.223 0.057 0.000 2.093 73 L HA -0.195 4.140 4.340 -0.009 0.000 0.208 73 L C 1.995 178.975 176.870 0.184 0.000 1.085 73 L CA 0.856 55.776 54.840 0.132 0.000 0.755 73 L CB -0.380 41.762 42.059 0.138 0.000 0.904 73 L HN 0.048 nan 8.230 nan 0.000 0.435 74 D N 0.445 120.903 120.400 0.097 0.000 2.104 74 D HA -0.192 4.442 4.640 -0.009 0.000 0.194 74 D C 2.236 178.577 176.300 0.069 0.000 0.994 74 D CA 1.668 55.715 54.000 0.079 0.000 0.830 74 D CB -0.094 40.727 40.800 0.035 0.000 0.959 74 D HN 0.322 nan 8.370 nan 0.000 0.452 75 A N 0.672 123.512 122.820 0.034 0.000 1.898 75 A HA -0.122 4.193 4.320 -0.009 0.000 0.216 75 A C 2.177 179.739 177.584 -0.036 0.000 1.181 75 A CA 1.154 53.195 52.037 0.007 0.000 0.620 75 A CB -0.760 18.242 19.000 0.004 0.000 0.819 75 A HN 0.264 nan 8.150 nan 0.000 0.442 76 L N -1.321 119.862 121.223 -0.067 0.000 1.990 76 L HA -0.154 4.181 4.340 -0.009 0.000 0.213 76 L C 2.155 178.736 176.870 -0.481 0.000 1.072 76 L CA 2.266 56.944 54.840 -0.270 0.000 0.755 76 L CB -0.764 41.122 42.059 -0.289 0.000 0.889 76 L HN 0.326 nan 8.230 nan 0.000 0.432 77 F N -0.242 119.580 119.950 -0.212 0.000 2.259 77 F HA 0.002 4.522 4.527 -0.011 0.000 0.298 77 F C 2.467 178.155 175.800 -0.187 0.000 1.088 77 F CA 1.045 58.920 58.000 -0.209 0.000 1.358 77 F CB -0.878 38.042 39.000 -0.132 0.000 1.040 77 F HN 0.221 nan 8.300 nan 0.000 0.505 78 A N 0.206 123.024 122.820 -0.004 0.000 1.902 78 A HA -0.064 4.251 4.320 -0.009 0.000 0.217 78 A C 2.555 180.084 177.584 -0.093 0.000 1.181 78 A CA 1.772 53.792 52.037 -0.028 0.000 0.623 78 A CB -1.535 17.464 19.000 -0.003 0.000 0.818 78 A HN 0.390 nan 8.150 nan 0.000 0.443 79 G N -0.606 108.094 108.800 -0.167 0.000 2.402 79 G HA2 -0.087 3.867 3.960 -0.009 0.000 0.216 79 G HA3 -0.087 3.867 3.960 -0.009 0.000 0.216 79 G C 1.509 176.178 174.900 -0.384 0.000 1.162 79 G CA 1.178 46.196 45.100 -0.137 0.000 0.777 79 G HN 0.303 nan 8.290 nan 0.000 0.539 80 V N 0.910 120.325 119.914 -0.830 0.000 2.343 80 V HA -0.182 3.932 4.120 -0.009 0.000 0.247 80 V C 2.688 178.590 176.094 -0.320 0.000 1.051 80 V CA 2.315 64.138 62.300 -0.795 0.000 1.036 80 V CB -0.414 30.912 31.823 -0.828 0.000 0.654 80 V HN 0.448 nan 8.190 nan 0.000 0.451 81 K N 0.026 120.329 120.400 -0.160 0.000 2.063 81 K HA -0.281 4.033 4.320 -0.009 0.000 0.208 81 K C 2.189 178.783 176.600 -0.009 0.000 1.048 81 K CA 2.080 58.349 56.287 -0.030 0.000 0.928 81 K CB -0.101 32.398 32.500 -0.001 0.000 0.713 81 K HN 0.425 nan 8.250 nan 0.000 0.442 82 E N 0.431 120.614 120.200 -0.028 0.000 2.072 82 E HA -0.112 4.232 4.350 -0.009 0.000 0.191 82 E C 1.634 178.252 176.600 0.030 0.000 0.985 82 E CA 1.591 57.996 56.400 0.009 0.000 0.801 82 E CB -0.247 29.462 29.700 0.015 0.000 0.750 82 E HN 0.393 nan 8.360 nan 0.000 0.452 83 A N -0.549 122.271 122.820 -0.001 0.000 1.873 83 A HA -0.084 4.230 4.320 -0.009 0.000 0.215 83 A C 1.785 179.488 177.584 0.197 0.000 1.186 83 A CA 1.459 53.510 52.037 0.023 0.000 0.616 83 A CB -0.485 18.450 19.000 -0.107 0.000 0.823 83 A HN 0.353 nan 8.150 nan 0.000 0.442 84 F N -2.079 117.886 119.950 0.026 0.000 2.694 84 F HA 0.352 4.873 4.527 -0.011 0.000 0.292 84 F C 2.148 177.943 175.800 -0.009 0.000 1.121 84 F CA 0.138 58.141 58.000 0.005 0.000 1.352 84 F CB -0.305 38.687 39.000 -0.013 0.000 1.107 84 F HN 0.415 nan 8.300 nan 0.000 0.597 85 G N 0.063 108.967 108.800 0.174 0.000 2.640 85 G HA2 -0.186 3.769 3.960 -0.009 0.000 0.226 85 G HA3 -0.186 3.769 3.960 -0.009 0.000 0.226 85 G C 0.798 175.742 174.900 0.073 0.000 1.222 85 G CA 0.251 45.406 45.100 0.090 0.000 0.729 85 G HN 0.810 nan 8.290 nan 0.000 0.516 86 G N -1.268 107.585 108.800 0.088 0.000 2.870 86 G HA2 0.774 4.729 3.960 -0.009 0.000 0.299 86 G HA3 0.774 4.729 3.960 -0.009 0.000 0.299 86 G C -1.921 173.026 174.900 0.079 0.000 1.324 86 G CA 0.009 45.141 45.100 0.054 0.000 0.808 86 G HN 1.228 nan 8.290 nan 0.000 0.535 87 L N -0.563 120.671 121.223 0.018 0.000 2.472 87 L HA 0.581 4.916 4.340 -0.009 0.000 0.260 87 L C -0.327 176.464 176.870 -0.131 0.000 0.963 87 L CA -0.567 54.271 54.840 -0.003 0.000 0.829 87 L CB 2.302 44.412 42.059 0.085 0.000 1.348 87 L HN 0.589 nan 8.230 nan 0.000 0.408 88 D N 1.964 122.183 120.400 -0.302 0.000 2.431 88 D HA 0.098 4.733 4.640 -0.009 0.000 0.235 88 D C -0.770 175.223 176.300 -0.512 0.000 0.980 88 D CA 1.166 54.819 54.000 -0.578 0.000 0.912 88 D CB 0.609 40.761 40.800 -1.081 0.000 1.056 88 D HN 0.293 nan 8.370 nan 0.000 0.494 89 Y N 0.259 120.566 120.300 0.012 0.000 2.442 89 Y HA 0.556 5.119 4.550 0.021 0.000 0.344 89 Y C -0.459 175.471 175.900 0.050 0.000 0.976 89 Y CA -0.993 57.118 58.100 0.018 0.000 1.040 89 Y CB 1.979 40.439 38.460 -0.001 0.000 1.228 89 Y HN -0.241 nan 8.280 nan 0.000 0.451 90 L N 3.142 124.496 121.223 0.218 0.000 2.376 90 L HA 0.783 5.117 4.340 -0.009 0.000 0.275 90 L C -1.578 175.381 176.870 0.148 0.000 0.987 90 L CA -0.830 54.112 54.840 0.171 0.000 0.828 90 L CB 1.256 43.414 42.059 0.165 0.000 1.249 90 L HN 0.513 nan 8.230 nan 0.000 0.409 91 V N 4.378 124.371 119.914 0.132 0.000 2.328 91 V HA 0.251 4.365 4.120 -0.009 0.000 0.278 91 V C -0.131 176.040 176.094 0.128 0.000 1.021 91 V CA -0.534 61.829 62.300 0.106 0.000 0.838 91 V CB 0.939 32.801 31.823 0.065 0.000 0.999 91 V HN 0.640 nan 8.190 nan 0.000 0.447 92 H N 5.504 124.595 119.070 0.035 0.000 2.787 92 H HA 0.524 5.073 4.556 -0.011 0.000 0.275 92 H C 0.083 175.424 175.328 0.022 0.000 1.183 92 H CA -0.185 55.881 56.048 0.029 0.000 1.290 92 H CB 1.362 31.134 29.762 0.016 0.000 1.438 92 H HN 0.682 nan 8.280 nan 0.000 0.487 93 A N 7.503 130.197 122.820 -0.211 0.000 2.793 93 A HA 0.283 4.598 4.320 -0.009 0.000 0.301 93 A C 0.075 177.528 177.584 -0.219 0.000 1.172 93 A CA -0.470 51.475 52.037 -0.154 0.000 0.973 93 A CB -0.314 18.669 19.000 -0.028 0.000 1.164 93 A HN 0.599 nan 8.150 nan 0.000 0.542 94 I N 1.274 121.554 120.570 -0.483 0.000 2.331 94 I HA 0.577 4.742 4.170 -0.009 0.000 0.292 94 I C 0.322 176.351 176.117 -0.147 0.000 0.998 94 I CA -0.151 60.971 61.300 -0.297 0.000 1.267 94 I CB 1.707 39.494 38.000 -0.355 0.000 1.386 94 I HN 0.326 nan 8.210 nan 0.000 0.476 95 A N 6.796 129.615 122.820 -0.002 0.000 2.517 95 A HA 0.825 5.140 4.320 -0.009 0.000 0.297 95 A C -1.543 176.153 177.584 0.186 0.000 1.050 95 A CA -0.375 51.705 52.037 0.072 0.000 0.694 95 A CB 1.488 20.520 19.000 0.053 0.000 1.277 95 A HN 0.566 nan 8.150 nan 0.000 0.400 96 F N 1.192 121.146 119.950 0.008 0.000 2.672 96 F HA 0.706 5.226 4.527 -0.012 0.000 0.311 96 F C -0.751 175.056 175.800 0.012 0.000 1.113 96 F CA 0.217 58.223 58.000 0.010 0.000 0.996 96 F CB 1.655 40.660 39.000 0.009 0.000 1.286 96 F HN 1.254 nan 8.300 nan 0.000 0.441 97 A N 5.491 127.693 122.820 -1.030 0.000 2.455 97 A HA 0.823 5.137 4.320 -0.009 0.000 0.300 97 A C -3.096 173.774 177.584 -1.191 0.000 1.040 97 A CA -1.858 49.665 52.037 -0.855 0.000 0.697 97 A CB 1.538 20.329 19.000 -0.347 0.000 1.265 97 A HN 0.426 nan 8.150 nan 0.000 0.407 98 P HA 0.060 nan 4.420 nan 0.000 0.265 98 P C 0.989 178.172 177.300 -0.196 0.000 1.187 98 P CA -0.097 62.824 63.100 -0.298 0.000 0.766 98 P CB 0.534 32.227 31.700 -0.012 0.000 0.820 99 R N 2.907 123.351 120.500 -0.093 0.000 2.103 99 R HA -0.274 4.060 4.340 -0.009 0.000 0.242 99 R C 1.804 178.084 176.300 -0.032 0.000 1.142 99 R CA 2.196 58.262 56.100 -0.057 0.000 0.960 99 R CB -0.367 29.928 30.300 -0.007 0.000 0.858 99 R HN 0.478 nan 8.270 nan 0.000 0.439 100 E N 0.061 120.257 120.200 -0.006 0.000 2.153 100 E HA -0.144 4.200 4.350 -0.009 0.000 0.194 100 E C 1.675 178.282 176.600 0.012 0.000 0.988 100 E CA 1.523 57.929 56.400 0.009 0.000 0.811 100 E CB -0.152 29.562 29.700 0.023 0.000 0.746 100 E HN 0.484 nan 8.360 nan 0.000 0.466 101 A N 0.269 123.092 122.820 0.006 0.000 1.969 101 A HA -0.097 4.217 4.320 -0.009 0.000 0.218 101 A C 2.066 179.669 177.584 0.033 0.000 1.169 101 A CA 1.493 53.550 52.037 0.033 0.000 0.635 101 A CB -0.284 18.735 19.000 0.032 0.000 0.810 101 A HN 0.295 nan 8.150 nan 0.000 0.445 102 M N 0.192 119.782 119.600 -0.016 0.000 2.447 102 M HA 0.122 4.596 4.480 -0.009 0.000 0.264 102 M C 0.226 176.522 176.300 -0.008 0.000 1.095 102 M CA 0.441 55.727 55.300 -0.024 0.000 1.125 102 M CB -0.889 31.660 32.600 -0.085 0.000 1.389 102 M HN 0.378 nan 8.290 nan 0.000 0.459 103 E N 0.393 120.591 120.200 -0.003 0.000 2.343 103 E HA 0.422 4.766 4.350 -0.009 0.000 0.269 103 E C 0.859 177.474 176.600 0.025 0.000 1.047 103 E CA 0.172 56.576 56.400 0.006 0.000 0.874 103 E CB 0.681 30.383 29.700 0.003 0.000 1.033 103 E HN 0.368 nan 8.360 nan 0.000 0.409 104 G N 2.570 111.387 108.800 0.028 0.000 2.569 104 G HA2 -0.322 3.632 3.960 -0.009 0.000 0.259 104 G HA3 -0.322 3.632 3.960 -0.009 0.000 0.259 104 G C -0.496 174.441 174.900 0.061 0.000 1.263 104 G CA -0.391 44.731 45.100 0.038 0.000 0.928 104 G HN 0.555 nan 8.290 nan 0.000 0.572 105 R N -0.765 119.773 120.500 0.065 0.000 2.486 105 R HA 0.472 4.807 4.340 -0.009 0.000 0.286 105 R C 0.910 177.288 176.300 0.131 0.000 0.999 105 R CA -0.330 55.827 56.100 0.096 0.000 0.993 105 R CB 1.062 31.403 30.300 0.068 0.000 1.084 105 R HN 0.574 nan 8.270 nan 0.000 0.487 106 Y N 2.335 122.675 120.300 0.066 0.000 2.165 106 Y HA -0.209 4.336 4.550 -0.008 0.000 0.286 106 Y C 1.843 177.796 175.900 0.089 0.000 1.155 106 Y CA 1.528 59.685 58.100 0.094 0.000 1.164 106 Y CB -0.121 38.403 38.460 0.106 0.000 0.978 106 Y HN 0.670 nan 8.280 nan 0.000 0.513 107 I N -0.042 120.486 120.570 -0.069 0.000 2.567 107 I HA -0.270 3.894 4.170 -0.009 0.000 0.257 107 I C 0.882 176.908 176.117 -0.152 0.000 1.184 107 I CA 1.774 62.980 61.300 -0.157 0.000 1.451 107 I CB -0.223 37.759 38.000 -0.029 0.000 1.089 107 I HN 0.185 nan 8.210 nan 0.000 0.441 108 D N 0.535 120.883 120.400 -0.086 0.000 2.328 108 D HA 0.058 4.692 4.640 -0.009 0.000 0.221 108 D C 0.404 176.671 176.300 -0.055 0.000 1.072 108 D CA 0.229 54.195 54.000 -0.056 0.000 0.850 108 D CB 0.017 40.808 40.800 -0.014 0.000 0.922 108 D HN 0.226 nan 8.370 nan 0.000 0.516 109 T N 1.622 116.123 114.554 -0.090 0.000 2.902 109 T HA 0.105 4.450 4.350 -0.009 0.000 0.301 109 T C 0.868 175.559 174.700 -0.015 0.000 1.012 109 T CA -0.056 62.037 62.100 -0.011 0.000 1.151 109 T CB 0.985 69.892 68.868 0.066 0.000 0.946 109 T HN -0.032 nan 8.240 nan 0.000 0.542 110 R N 1.656 122.174 120.500 0.030 0.000 2.582 110 R HA 0.254 4.589 4.340 -0.009 0.000 0.271 110 R C 1.871 178.207 176.300 0.060 0.000 1.078 110 R CA -0.724 55.389 56.100 0.021 0.000 1.127 110 R CB 0.703 31.021 30.300 0.031 0.000 1.038 110 R HN 0.615 nan 8.270 nan 0.000 0.500 111 R N 1.466 121.976 120.500 0.017 0.000 2.080 111 R HA -0.255 4.080 4.340 -0.009 0.000 0.236 111 R C 1.339 177.712 176.300 0.121 0.000 1.137 111 R CA 2.026 58.140 56.100 0.024 0.000 0.943 111 R CB 0.057 30.344 30.300 -0.022 0.000 0.846 111 R HN 0.544 nan 8.270 nan 0.000 0.431 112 Q N 0.535 120.393 119.800 0.096 0.000 2.167 112 Q HA -0.109 4.225 4.340 -0.009 0.000 0.202 112 Q C 1.671 177.762 176.000 0.152 0.000 0.970 112 Q CA 1.645 57.516 55.803 0.113 0.000 0.855 112 Q CB -0.116 28.670 28.738 0.080 0.000 0.911 112 Q HN 0.416 nan 8.270 nan 0.000 0.438 113 D N -0.894 119.596 120.400 0.151 0.000 2.117 113 D HA -0.148 4.486 4.640 -0.009 0.000 0.198 113 D C 1.423 177.843 176.300 0.200 0.000 0.982 113 D CA 0.696 54.787 54.000 0.151 0.000 0.828 113 D CB -0.407 40.462 40.800 0.115 0.000 0.967 113 D HN 0.343 nan 8.370 nan 0.000 0.464 114 W N 1.331 122.654 121.300 0.039 0.000 2.355 114 W HA -0.112 4.545 4.660 -0.006 0.000 0.309 114 W C 2.081 178.642 176.519 0.070 0.000 1.206 114 W CA 1.055 58.435 57.345 0.057 0.000 1.284 114 W CB -0.269 29.213 29.460 0.037 0.000 1.145 114 W HN -0.091 nan 8.180 nan 0.000 0.502 115 L N -0.053 121.448 121.223 0.464 0.000 2.083 115 L HA -0.218 4.117 4.340 -0.009 0.000 0.209 115 L C 2.411 179.368 176.870 0.145 0.000 1.083 115 L CA 0.910 55.942 54.840 0.320 0.000 0.752 115 L CB -1.063 41.159 42.059 0.271 0.000 0.899 115 L HN 0.107 nan 8.230 nan 0.000 0.433 116 L N -0.048 121.266 121.223 0.151 0.000 2.093 116 L HA -0.112 4.223 4.340 -0.009 0.000 0.208 116 L C 2.611 179.574 176.870 0.155 0.000 1.085 116 L CA 1.904 56.838 54.840 0.158 0.000 0.755 116 L CB -0.667 41.516 42.059 0.207 0.000 0.904 116 L HN 0.142 nan 8.230 nan 0.000 0.435 117 A N -0.620 122.244 122.820 0.074 0.000 1.877 117 A HA -0.158 4.156 4.320 -0.009 0.000 0.216 117 A C 2.162 179.713 177.584 -0.056 0.000 1.186 117 A CA 1.766 53.800 52.037 -0.006 0.000 0.620 117 A CB -0.822 18.101 19.000 -0.129 0.000 0.822 117 A HN 0.404 nan 8.150 nan 0.000 0.443 118 L N -0.366 120.749 121.223 -0.180 0.000 2.083 118 L HA -0.174 4.161 4.340 -0.009 0.000 0.209 118 L C 2.502 179.380 176.870 0.013 0.000 1.083 118 L CA 2.213 56.949 54.840 -0.174 0.000 0.752 118 L CB -1.247 40.601 42.059 -0.352 0.000 0.899 118 L HN 0.665 nan 8.230 nan 0.000 0.433 119 E N -0.175 120.064 120.200 0.066 0.000 2.031 119 E HA -0.179 4.166 4.350 -0.009 0.000 0.193 119 E C 2.198 178.909 176.600 0.185 0.000 0.994 119 E CA 1.499 57.986 56.400 0.145 0.000 0.800 119 E CB 0.247 30.014 29.700 0.111 0.000 0.752 119 E HN 0.235 nan 8.360 nan 0.000 0.447 120 V N 0.259 120.269 119.914 0.160 0.000 2.488 120 V HA -0.135 3.980 4.120 -0.009 0.000 0.246 120 V C 2.204 178.395 176.094 0.162 0.000 1.046 120 V CA 1.750 64.149 62.300 0.164 0.000 1.053 120 V CB 0.020 31.961 31.823 0.198 0.000 0.679 120 V HN 0.202 nan 8.190 nan 0.000 0.458 121 S N -0.465 115.316 115.700 0.135 0.000 2.458 121 S HA 0.225 4.690 4.470 -0.009 0.000 0.223 121 S C 1.806 176.483 174.600 0.128 0.000 1.019 121 S CA 0.988 59.258 58.200 0.118 0.000 0.937 121 S CB 0.310 63.544 63.200 0.056 0.000 0.788 121 S HN 0.617 nan 8.310 nan 0.000 0.511 122 A N -0.193 122.680 122.820 0.089 0.000 1.995 122 A HA 0.319 4.634 4.320 -0.009 0.000 0.200 122 A C 1.668 179.280 177.584 0.047 0.000 1.566 122 A CA 0.012 52.077 52.037 0.046 0.000 0.895 122 A CB -0.964 18.044 19.000 0.013 0.000 1.046 122 A HN 0.372 nan 8.150 nan 0.000 0.523 123 Y N 2.682 122.983 120.300 0.002 0.000 2.256 123 Y HA -0.234 4.311 4.550 -0.007 0.000 0.288 123 Y C 2.737 178.644 175.900 0.012 0.000 1.155 123 Y CA 1.842 59.943 58.100 0.001 0.000 1.203 123 Y CB -0.268 38.199 38.460 0.012 0.000 0.980 123 Y HN 0.418 nan 8.280 nan 0.000 0.530 124 S N -0.182 115.506 115.700 -0.019 0.000 2.387 124 S HA -0.265 4.199 4.470 -0.009 0.000 0.230 124 S C 1.993 176.504 174.600 -0.148 0.000 1.035 124 S CA 1.462 59.646 58.200 -0.026 0.000 1.014 124 S CB -1.176 62.144 63.200 0.201 0.000 0.836 124 S HN 0.479 nan 8.310 nan 0.000 0.466 125 L N 1.811 122.857 121.223 -0.295 0.000 2.046 125 L HA 0.027 4.362 4.340 -0.009 0.000 0.208 125 L C 2.469 179.133 176.870 -0.344 0.000 1.077 125 L CA 1.446 55.971 54.840 -0.525 0.000 0.747 125 L CB -0.699 40.969 42.059 -0.651 0.000 0.896 125 L HN 0.248 nan 8.230 nan 0.000 0.432 126 V N 0.093 119.776 119.914 -0.384 0.000 2.295 126 V HA -0.281 3.833 4.120 -0.009 0.000 0.246 126 V C 2.819 178.659 176.094 -0.424 0.000 1.049 126 V CA 1.621 63.697 62.300 -0.373 0.000 1.024 126 V CB -1.533 30.057 31.823 -0.388 0.000 0.648 126 V HN 0.598 nan 8.190 nan 0.000 0.447 127 A N 0.640 123.084 122.820 -0.627 0.000 1.883 127 A HA -0.179 4.136 4.320 -0.009 0.000 0.217 127 A C 2.403 179.833 177.584 -0.257 0.000 1.186 127 A CA 2.571 54.358 52.037 -0.418 0.000 0.624 127 A CB -0.779 18.015 19.000 -0.343 0.000 0.822 127 A HN 0.679 nan 8.150 nan 0.000 0.444 128 V N -2.980 116.822 119.914 -0.187 0.000 2.649 128 V HA 0.164 4.278 4.120 -0.009 0.000 0.248 128 V C 2.488 178.441 176.094 -0.235 0.000 1.054 128 V CA 1.433 63.661 62.300 -0.121 0.000 1.073 128 V CB -1.223 30.697 31.823 0.160 0.000 0.699 128 V HN 0.503 nan 8.190 nan 0.000 0.463 129 A N 0.749 123.455 122.820 -0.190 0.000 1.902 129 A HA -0.193 4.121 4.320 -0.009 0.000 0.217 129 A C 2.508 179.963 177.584 -0.215 0.000 1.181 129 A CA 2.105 54.042 52.037 -0.168 0.000 0.623 129 A CB -0.722 18.197 19.000 -0.136 0.000 0.818 129 A HN 0.564 nan 8.150 nan 0.000 0.443 130 R N -0.497 119.863 120.500 -0.233 0.000 2.081 130 R HA -0.122 4.212 4.340 -0.009 0.000 0.235 130 R C 2.380 178.506 176.300 -0.290 0.000 1.131 130 R CA 1.699 57.672 56.100 -0.212 0.000 0.960 130 R CB -0.197 30.001 30.300 -0.170 0.000 0.856 130 R HN 0.537 nan 8.270 nan 0.000 0.436 131 R N -0.558 119.654 120.500 -0.480 0.000 2.115 131 R HA 0.021 4.356 4.340 -0.009 0.000 0.226 131 R C 2.220 178.055 176.300 -0.775 0.000 1.100 131 R CA 1.016 56.689 56.100 -0.713 0.000 0.980 131 R CB -0.124 29.494 30.300 -1.138 0.000 0.875 131 R HN 0.211 nan 8.270 nan 0.000 0.445 132 A N 1.226 123.628 122.820 -0.697 0.000 1.969 132 A HA -0.189 4.125 4.320 -0.009 0.000 0.218 132 A C 1.992 179.507 177.584 -0.116 0.000 1.169 132 A CA 1.190 53.092 52.037 -0.226 0.000 0.635 132 A CB -0.343 18.651 19.000 -0.010 0.000 0.810 132 A HN 0.403 nan 8.150 nan 0.000 0.445 133 E N 0.285 120.396 120.200 -0.149 0.000 2.048 133 E HA -0.207 4.138 4.350 -0.009 0.000 0.202 133 E C -0.615 175.943 176.600 -0.070 0.000 1.021 133 E CA 1.907 58.249 56.400 -0.097 0.000 0.825 133 E CB -0.686 28.951 29.700 -0.105 0.000 0.756 133 E HN 0.509 nan 8.360 nan 0.000 0.454 134 P HA -0.117 nan 4.420 nan 0.000 0.226 134 P C 1.325 178.611 177.300 -0.024 0.000 1.153 134 P CA 1.036 64.107 63.100 -0.047 0.000 0.777 134 P CB -0.005 31.666 31.700 -0.049 0.000 0.794 135 L N -1.470 119.747 121.223 -0.010 0.000 2.307 135 L HA 0.111 4.446 4.340 -0.009 0.000 0.211 135 L C 1.417 178.290 176.870 0.005 0.000 1.099 135 L CA 0.055 54.907 54.840 0.020 0.000 0.816 135 L CB -0.371 41.735 42.059 0.078 0.000 0.952 135 L HN -0.082 nan 8.230 nan 0.000 0.455 136 L N 1.151 122.369 121.223 -0.009 0.000 2.410 136 L HA 0.115 4.449 4.340 -0.009 0.000 0.273 136 L C 0.353 177.200 176.870 -0.038 0.000 1.144 136 L CA 0.076 54.902 54.840 -0.023 0.000 0.863 136 L CB 0.554 42.602 42.059 -0.019 0.000 1.140 136 L HN 0.121 nan 8.230 nan 0.000 0.463 137 R N 2.125 122.590 120.500 -0.059 0.000 2.500 137 R HA 0.174 4.508 4.340 -0.009 0.000 0.275 137 R C 0.067 176.337 176.300 -0.051 0.000 1.051 137 R CA -0.833 55.233 56.100 -0.058 0.000 1.088 137 R CB 0.630 30.883 30.300 -0.078 0.000 1.063 137 R HN 0.457 nan 8.270 nan 0.000 0.511 138 E N 0.970 121.147 120.200 -0.040 0.000 2.568 138 E HA -0.124 4.221 4.350 -0.009 0.000 0.262 138 E C 0.638 177.221 176.600 -0.028 0.000 0.961 138 E CA 1.628 58.010 56.400 -0.030 0.000 0.945 138 E CB 0.558 30.243 29.700 -0.026 0.000 0.924 138 E HN 0.800 nan 8.360 nan 0.000 0.467 139 G N 2.858 111.649 108.800 -0.014 0.000 2.199 139 G HA2 -0.253 3.702 3.960 -0.009 0.000 0.254 139 G HA3 -0.253 3.702 3.960 -0.009 0.000 0.254 139 G C 0.608 175.529 174.900 0.034 0.000 0.982 139 G CA 0.339 45.442 45.100 0.004 0.000 0.632 139 G HN 0.857 nan 8.290 nan 0.000 0.529 140 G N -0.376 108.427 108.800 0.005 0.000 2.651 140 G HA2 0.722 4.676 3.960 -0.009 0.000 0.260 140 G HA3 0.722 4.676 3.960 -0.009 0.000 0.260 140 G C 0.384 175.338 174.900 0.090 0.000 1.216 140 G CA 0.239 45.353 45.100 0.023 0.000 0.913 140 G HN 1.550 nan 8.290 nan 0.000 0.535 141 G N -1.556 107.339 108.800 0.158 0.000 2.601 141 G HA2 0.515 4.470 3.960 -0.009 0.000 0.291 141 G HA3 0.515 4.470 3.960 -0.009 0.000 0.291 141 G C -1.486 173.489 174.900 0.125 0.000 1.456 141 G CA -0.788 44.385 45.100 0.121 0.000 0.804 141 G HN 0.643 nan 8.290 nan 0.000 0.499 142 I N 0.494 121.104 120.570 0.067 0.000 2.465 142 I HA 0.590 4.755 4.170 -0.009 0.000 0.291 142 I C -0.652 175.487 176.117 0.037 0.000 1.014 142 I CA -1.242 60.094 61.300 0.060 0.000 1.093 142 I CB 2.123 40.141 38.000 0.029 0.000 1.267 142 I HN 0.338 nan 8.210 nan 0.000 0.431 143 V N 5.256 125.199 119.914 0.048 0.000 2.735 143 V HA 0.667 4.781 4.120 -0.009 0.000 0.310 143 V C -0.490 175.645 176.094 0.068 0.000 1.061 143 V CA 0.037 62.357 62.300 0.034 0.000 0.913 143 V CB 2.348 34.177 31.823 0.010 0.000 1.005 143 V HN 0.873 nan 8.190 nan 0.000 0.428 144 T N 5.610 120.198 114.554 0.056 0.000 2.864 144 T HA 0.728 5.072 4.350 -0.009 0.000 0.289 144 T C -1.294 173.432 174.700 0.043 0.000 1.082 144 T CA -0.530 61.634 62.100 0.107 0.000 1.009 144 T CB 1.497 70.441 68.868 0.127 0.000 1.234 144 T HN 0.577 nan 8.240 nan 0.000 0.526 145 L N 1.533 122.778 121.223 0.036 0.000 2.346 145 L HA 0.772 5.107 4.340 -0.009 0.000 0.274 145 L C 0.155 176.954 176.870 -0.118 0.000 1.007 145 L CA -0.616 54.206 54.840 -0.030 0.000 0.818 145 L CB 2.271 44.325 42.059 -0.009 0.000 1.284 145 L HN 0.715 nan 8.230 nan 0.000 0.424 146 T N 0.164 114.608 114.554 -0.184 0.000 2.647 146 T HA 0.734 5.079 4.350 -0.009 0.000 0.295 146 T C -2.012 172.513 174.700 -0.291 0.000 1.126 146 T CA -0.363 61.533 62.100 -0.341 0.000 1.040 146 T CB 1.427 70.159 68.868 -0.227 0.000 1.472 146 T HN 0.445 nan 8.240 nan 0.000 0.500 147 Y N -1.135 119.158 120.300 -0.011 0.000 2.656 147 Y HA 0.553 5.096 4.550 -0.012 0.000 0.334 147 Y C 0.243 176.187 175.900 0.073 0.000 1.179 147 Y CA -1.516 56.597 58.100 0.023 0.000 1.050 147 Y CB -0.121 38.400 38.460 0.100 0.000 1.308 147 Y HN 0.567 nan 8.280 nan 0.000 0.456 148 Y N 1.976 122.414 120.300 0.229 0.000 2.241 148 Y HA -0.154 4.390 4.550 -0.009 0.000 0.286 148 Y C 2.243 178.213 175.900 0.117 0.000 1.166 148 Y CA 2.181 60.418 58.100 0.228 0.000 1.203 148 Y CB -0.788 37.840 38.460 0.280 0.000 0.977 148 Y HN 0.890 nan 8.280 nan 0.000 0.529 149 A N -0.532 122.293 122.820 0.008 0.000 2.139 149 A HA -0.233 4.081 4.320 -0.009 0.000 0.221 149 A C 2.465 180.023 177.584 -0.044 0.000 1.159 149 A CA 1.962 53.893 52.037 -0.177 0.000 0.662 149 A CB -1.188 17.584 19.000 -0.380 0.000 0.796 149 A HN 0.609 nan 8.150 nan 0.000 0.463 150 S N -0.566 115.172 115.700 0.064 0.000 2.399 150 S HA -0.195 4.270 4.470 -0.009 0.000 0.231 150 S C 1.773 176.370 174.600 -0.004 0.000 1.022 150 S CA 1.415 59.634 58.200 0.032 0.000 0.983 150 S CB -0.219 63.006 63.200 0.042 0.000 0.803 150 S HN 0.776 nan 8.310 nan 0.000 0.480 151 E N 0.412 120.598 120.200 -0.024 0.000 2.290 151 E HA 0.121 4.466 4.350 -0.009 0.000 0.197 151 E C -0.213 176.289 176.600 -0.163 0.000 0.948 151 E CA 0.225 56.607 56.400 -0.031 0.000 0.895 151 E CB 0.347 30.109 29.700 0.104 0.000 0.865 151 E HN 0.192 nan 8.360 nan 0.000 0.486 152 K N 0.703 120.878 120.400 -0.374 0.000 2.443 152 K HA 0.345 4.659 4.320 -0.009 0.000 0.251 152 K C -1.027 175.394 176.600 -0.299 0.000 0.972 152 K CA -0.945 55.108 56.287 -0.391 0.000 0.833 152 K CB 2.267 34.353 32.500 -0.690 0.000 1.317 152 K HN -0.122 nan 8.250 nan 0.000 0.441 153 V N 2.196 122.000 119.914 -0.182 0.000 2.439 153 V HA 0.128 4.242 4.120 -0.009 0.000 0.271 153 V C -0.116 175.909 176.094 -0.114 0.000 1.040 153 V CA -0.527 61.703 62.300 -0.117 0.000 1.002 153 V CB 0.853 32.643 31.823 -0.055 0.000 1.000 153 V HN 0.328 nan 8.190 nan 0.000 0.477 154 V N 8.243 128.077 119.914 -0.134 0.000 2.334 154 V HA 0.324 4.438 4.120 -0.009 0.000 0.281 154 V C -2.201 173.929 176.094 0.059 0.000 1.016 154 V CA -2.049 60.185 62.300 -0.109 0.000 0.832 154 V CB 1.505 33.085 31.823 -0.405 0.000 0.999 154 V HN 0.715 nan 8.190 nan 0.000 0.439 155 P HA 0.093 nan 4.420 nan 0.000 0.264 155 P C 0.339 177.746 177.300 0.179 0.000 1.183 155 P CA 0.194 63.362 63.100 0.112 0.000 0.763 155 P CB 0.151 31.900 31.700 0.082 0.000 0.807 156 K N 0.418 120.905 120.400 0.144 0.000 3.341 156 K HA -0.250 4.064 4.320 -0.009 0.000 0.305 156 K C 0.339 176.988 176.600 0.082 0.000 1.270 156 K CA 0.767 57.116 56.287 0.103 0.000 0.897 156 K CB -2.180 30.352 32.500 0.054 0.000 1.264 156 K HN 0.505 nan 8.250 nan 0.000 0.468 157 Y N 0.590 120.886 120.300 -0.007 0.000 2.503 157 Y HA -0.061 4.482 4.550 -0.012 0.000 0.278 157 Y C 1.495 177.396 175.900 0.001 0.000 1.111 157 Y CA 0.340 58.427 58.100 -0.021 0.000 1.270 157 Y CB 0.242 38.668 38.460 -0.056 0.000 1.063 157 Y HN 0.193 nan 8.280 nan 0.000 0.548 158 N N -0.639 118.148 118.700 0.144 0.000 1.149 158 N HA -0.344 4.390 4.740 -0.009 0.000 0.118 158 N C 1.180 176.724 175.510 0.057 0.000 0.756 158 N CA 1.560 54.689 53.050 0.132 0.000 0.861 158 N CB -1.333 37.279 38.487 0.207 0.000 1.099 158 N HN 0.165 nan 8.380 nan 0.000 0.597 159 V N 0.782 120.813 119.914 0.195 0.000 2.594 159 V HA -0.166 3.949 4.120 -0.009 0.000 0.253 159 V C 2.289 178.371 176.094 -0.020 0.000 1.069 159 V CA 1.899 64.265 62.300 0.109 0.000 1.082 159 V CB -0.377 31.497 31.823 0.085 0.000 0.680 159 V HN 0.397 nan 8.190 nan 0.000 0.469 160 M N -0.054 119.570 119.600 0.041 0.000 2.202 160 M HA -0.109 4.366 4.480 -0.009 0.000 0.262 160 M C 2.362 178.762 176.300 0.167 0.000 1.063 160 M CA 2.025 57.388 55.300 0.104 0.000 1.097 160 M CB -1.657 31.064 32.600 0.201 0.000 1.382 160 M HN 0.500 nan 8.290 nan 0.000 0.413 161 A N 0.058 122.978 122.820 0.166 0.000 1.877 161 A HA -0.150 4.164 4.320 -0.009 0.000 0.216 161 A C 2.110 179.694 177.584 0.000 0.000 1.186 161 A CA 1.489 53.599 52.037 0.121 0.000 0.620 161 A CB -0.677 18.340 19.000 0.028 0.000 0.822 161 A HN 0.360 nan 8.150 nan 0.000 0.443 162 I N 0.083 120.605 120.570 -0.081 0.000 2.315 162 I HA -0.159 4.005 4.170 -0.009 0.000 0.248 162 I C 2.840 178.907 176.117 -0.083 0.000 1.117 162 I CA 1.129 62.381 61.300 -0.079 0.000 1.404 162 I CB -0.641 37.322 38.000 -0.060 0.000 1.071 162 I HN 0.305 nan 8.210 nan 0.000 0.419 163 A N 0.033 122.782 122.820 -0.119 0.000 1.902 163 A HA -0.182 4.133 4.320 -0.009 0.000 0.217 163 A C 2.275 179.821 177.584 -0.063 0.000 1.181 163 A CA 1.418 53.385 52.037 -0.117 0.000 0.623 163 A CB -0.386 18.546 19.000 -0.113 0.000 0.818 163 A HN 0.185 nan 8.150 nan 0.000 0.443 164 K N 0.047 120.415 120.400 -0.054 0.000 2.097 164 K HA -0.010 4.305 4.320 -0.009 0.000 0.206 164 K C 2.233 178.807 176.600 -0.044 0.000 1.049 164 K CA 1.291 57.528 56.287 -0.083 0.000 0.933 164 K CB -0.897 31.509 32.500 -0.156 0.000 0.717 164 K HN 0.455 nan 8.250 nan 0.000 0.442 165 A N 1.517 124.326 122.820 -0.018 0.000 1.877 165 A HA -0.118 4.197 4.320 -0.009 0.000 0.216 165 A C 2.435 180.025 177.584 0.010 0.000 1.186 165 A CA 2.243 54.283 52.037 0.005 0.000 0.620 165 A CB -0.700 18.309 19.000 0.014 0.000 0.822 165 A HN 0.293 nan 8.150 nan 0.000 0.443 166 A N -0.687 122.132 122.820 -0.001 0.000 1.933 166 A HA -0.048 4.267 4.320 -0.009 0.000 0.218 166 A C 2.157 179.740 177.584 -0.001 0.000 1.175 166 A CA 1.763 53.802 52.037 0.004 0.000 0.628 166 A CB -0.593 18.400 19.000 -0.011 0.000 0.814 166 A HN 0.685 nan 8.150 nan 0.000 0.444 167 L N -0.002 121.210 121.223 -0.017 0.000 2.056 167 L HA -0.129 4.205 4.340 -0.009 0.000 0.207 167 L C 2.217 179.076 176.870 -0.018 0.000 1.078 167 L CA 2.377 57.199 54.840 -0.029 0.000 0.749 167 L CB -0.558 41.479 42.059 -0.036 0.000 0.901 167 L HN 0.514 nan 8.230 nan 0.000 0.433 168 E N -0.393 119.801 120.200 -0.009 0.000 2.077 168 E HA -0.213 4.132 4.350 -0.009 0.000 0.193 168 E C 2.180 178.809 176.600 0.049 0.000 0.989 168 E CA 1.102 57.507 56.400 0.008 0.000 0.800 168 E CB -0.348 29.358 29.700 0.010 0.000 0.746 168 E HN 0.652 nan 8.360 nan 0.000 0.452 169 A N 1.018 123.878 122.820 0.066 0.000 1.933 169 A HA -0.190 4.124 4.320 -0.009 0.000 0.218 169 A C 2.337 180.028 177.584 0.178 0.000 1.175 169 A CA 1.630 53.745 52.037 0.130 0.000 0.628 169 A CB -0.444 18.618 19.000 0.104 0.000 0.814 169 A HN 0.113 nan 8.150 nan 0.000 0.444 170 S N -0.467 115.287 115.700 0.089 0.000 2.368 170 S HA -0.134 4.330 4.470 -0.009 0.000 0.225 170 S C 1.885 176.537 174.600 0.088 0.000 1.030 170 S CA 1.352 59.597 58.200 0.075 0.000 0.999 170 S CB -0.482 62.715 63.200 -0.006 0.000 0.844 170 S HN 0.351 nan 8.310 nan 0.000 0.459 171 V N 2.021 121.963 119.914 0.047 0.000 2.287 171 V HA -0.236 3.879 4.120 -0.009 0.000 0.248 171 V C 2.495 178.626 176.094 0.061 0.000 1.053 171 V CA 1.787 64.105 62.300 0.031 0.000 1.027 171 V CB -0.592 31.235 31.823 0.007 0.000 0.646 171 V HN 0.399 nan 8.190 nan 0.000 0.447 172 R N -1.489 119.063 120.500 0.086 0.000 2.073 172 R HA -0.153 4.182 4.340 -0.009 0.000 0.234 172 R C 2.326 178.646 176.300 0.034 0.000 1.134 172 R CA 1.980 58.105 56.100 0.041 0.000 0.952 172 R CB -0.492 29.817 30.300 0.015 0.000 0.850 172 R HN 0.519 nan 8.270 nan 0.000 0.433 173 Y N 0.943 121.284 120.300 0.068 0.000 2.242 173 Y HA -0.154 4.390 4.550 -0.010 0.000 0.291 173 Y C 2.240 178.221 175.900 0.136 0.000 1.137 173 Y CA 1.115 59.296 58.100 0.135 0.000 1.181 173 Y CB -0.136 38.386 38.460 0.102 0.000 0.989 173 Y HN -0.006 nan 8.280 nan 0.000 0.527 174 L N -1.143 120.193 121.223 0.188 0.000 2.093 174 L HA -0.206 4.128 4.340 -0.009 0.000 0.208 174 L C 2.672 179.569 176.870 0.045 0.000 1.085 174 L CA 0.928 55.815 54.840 0.079 0.000 0.755 174 L CB -0.805 41.267 42.059 0.022 0.000 0.904 174 L HN 0.206 nan 8.230 nan 0.000 0.435 175 A N -0.275 122.578 122.820 0.056 0.000 1.902 175 A HA -0.297 4.017 4.320 -0.009 0.000 0.217 175 A C 2.226 179.845 177.584 0.058 0.000 1.181 175 A CA 1.766 53.826 52.037 0.038 0.000 0.623 175 A CB -0.913 18.106 19.000 0.033 0.000 0.818 175 A HN 0.514 nan 8.150 nan 0.000 0.443 176 Y N 0.987 121.253 120.300 -0.057 0.000 2.181 176 Y HA -0.170 4.373 4.550 -0.010 0.000 0.288 176 Y C 2.011 177.891 175.900 -0.033 0.000 1.146 176 Y CA 2.183 60.242 58.100 -0.068 0.000 1.164 176 Y CB -0.389 37.990 38.460 -0.135 0.000 0.982 176 Y HN 0.487 nan 8.280 nan 0.000 0.515 177 E N -0.213 119.836 120.200 -0.252 0.000 2.170 177 E HA -0.031 4.313 4.350 -0.009 0.000 0.191 177 E C 1.982 178.462 176.600 -0.200 0.000 0.981 177 E CA 0.993 57.183 56.400 -0.350 0.000 0.830 177 E CB -0.022 29.563 29.700 -0.191 0.000 0.775 177 E HN 0.477 nan 8.360 nan 0.000 0.470 178 L N -0.131 121.026 121.223 -0.111 0.000 2.477 178 L HA 0.144 4.479 4.340 -0.009 0.000 0.220 178 L C 2.342 179.173 176.870 -0.065 0.000 1.106 178 L CA 0.250 55.043 54.840 -0.078 0.000 0.851 178 L CB -0.015 42.014 42.059 -0.051 0.000 0.994 178 L HN 0.170 nan 8.230 nan 0.000 0.462 179 G N 1.364 110.128 108.800 -0.060 0.000 2.422 179 G HA2 -0.174 3.780 3.960 -0.009 0.000 0.218 179 G HA3 -0.174 3.780 3.960 -0.009 0.000 0.218 179 G C -0.685 174.190 174.900 -0.041 0.000 1.146 179 G CA 0.566 45.645 45.100 -0.035 0.000 0.769 179 G HN 0.308 nan 8.290 nan 0.000 0.547 180 P HA 0.023 nan 4.420 nan 0.000 0.222 180 P C 1.633 178.906 177.300 -0.044 0.000 1.147 180 P CA 0.916 63.985 63.100 -0.052 0.000 0.790 180 P CB 0.110 31.766 31.700 -0.073 0.000 0.780 181 K N -1.557 118.814 120.400 -0.049 0.000 2.525 181 K HA 0.127 4.442 4.320 -0.009 0.000 0.192 181 K C 0.988 177.569 176.600 -0.032 0.000 1.029 181 K CA 0.693 56.956 56.287 -0.041 0.000 1.029 181 K CB -0.411 32.061 32.500 -0.045 0.000 0.814 181 K HN 0.143 nan 8.250 nan 0.000 0.503 182 G N 1.103 109.886 108.800 -0.028 0.000 2.137 182 G HA2 -0.207 3.748 3.960 -0.009 0.000 0.237 182 G HA3 -0.207 3.748 3.960 -0.009 0.000 0.237 182 G C -0.150 174.740 174.900 -0.017 0.000 1.002 182 G CA -0.092 44.995 45.100 -0.020 0.000 0.702 182 G HN 0.116 nan 8.290 nan 0.000 0.515 183 V N 0.882 120.784 119.914 -0.019 0.000 2.435 183 V HA 0.618 4.732 4.120 -0.009 0.000 0.290 183 V C 0.763 176.852 176.094 -0.008 0.000 1.030 183 V CA -0.746 61.547 62.300 -0.011 0.000 0.881 183 V CB 1.527 33.339 31.823 -0.018 0.000 0.983 183 V HN 0.400 nan 8.190 nan 0.000 0.445 184 R N 2.895 123.397 120.500 0.002 0.000 2.598 184 R HA 0.850 5.185 4.340 -0.009 0.000 0.279 184 R C -1.486 174.816 176.300 0.003 0.000 0.984 184 R CA -0.707 55.391 56.100 -0.002 0.000 0.999 184 R CB 2.175 32.467 30.300 -0.013 0.000 1.114 184 R HN 0.495 nan 8.270 nan 0.000 0.493 185 V N 2.447 122.361 119.914 -0.000 0.000 2.668 185 V HA 0.417 4.532 4.120 -0.009 0.000 0.304 185 V C -0.712 175.382 176.094 0.000 0.000 1.071 185 V CA -0.956 61.344 62.300 0.001 0.000 0.894 185 V CB 1.874 33.696 31.823 -0.001 0.000 1.008 185 V HN 0.809 nan 8.190 nan 0.000 0.425 186 N N 1.906 120.605 118.700 -0.002 0.000 2.494 186 N HA 0.816 5.550 4.740 -0.009 0.000 0.270 186 N C -0.909 174.597 175.510 -0.006 0.000 1.285 186 N CA -0.466 52.584 53.050 -0.001 0.000 0.812 186 N CB 2.849 41.336 38.487 -0.000 0.000 1.557 186 N HN 0.809 nan 8.380 nan 0.000 0.487 187 A N 0.910 123.722 122.820 -0.014 0.000 2.350 187 A HA 0.730 5.044 4.320 -0.009 0.000 0.324 187 A C -0.555 176.997 177.584 -0.053 0.000 1.118 187 A CA -0.572 51.444 52.037 -0.034 0.000 0.783 187 A CB 0.653 19.620 19.000 -0.054 0.000 1.236 187 A HN 0.594 nan 8.150 nan 0.000 0.457 188 I N 1.722 122.257 120.570 -0.057 0.000 2.330 188 I HA 0.226 4.390 4.170 -0.009 0.000 0.289 188 I C 0.548 176.580 176.117 -0.143 0.000 1.001 188 I CA -0.169 61.088 61.300 -0.072 0.000 1.193 188 I CB 1.890 39.879 38.000 -0.018 0.000 1.345 188 I HN 0.548 nan 8.210 nan 0.000 0.461 189 S N 6.095 121.622 115.700 -0.288 0.000 2.473 189 S HA 0.558 5.022 4.470 -0.009 0.000 0.312 189 S C 0.117 174.591 174.600 -0.211 0.000 1.087 189 S CA -0.634 57.312 58.200 -0.424 0.000 1.077 189 S CB -0.023 62.485 63.200 -1.153 0.000 1.065 189 S HN 0.643 nan 8.310 nan 0.000 0.510 190 A N 4.113 126.922 122.820 -0.018 0.000 2.327 190 A HA 0.711 5.026 4.320 -0.009 0.000 0.283 190 A C 0.952 178.629 177.584 0.154 0.000 1.127 190 A CA -0.236 51.852 52.037 0.086 0.000 0.810 190 A CB 0.220 19.294 19.000 0.123 0.000 1.066 190 A HN 0.871 nan 8.150 nan 0.000 0.492 191 G N 1.123 110.009 108.800 0.143 0.000 2.684 191 G HA2 0.456 4.410 3.960 -0.009 0.000 0.255 191 G HA3 0.456 4.410 3.960 -0.009 0.000 0.255 191 G C -2.406 172.605 174.900 0.185 0.000 1.219 191 G CA -0.967 44.214 45.100 0.133 0.000 0.901 191 G HN 0.606 nan 8.290 nan 0.000 0.548 192 P HA 0.248 nan 4.420 nan 0.000 0.271 192 P C -0.687 176.915 177.300 0.504 0.000 1.220 192 P CA -0.054 63.260 63.100 0.357 0.000 0.768 192 P CB 1.287 33.012 31.700 0.041 0.000 0.848 193 V N 4.996 125.265 119.914 0.590 0.000 2.709 193 V HA 0.331 4.446 4.120 -0.009 0.000 0.308 193 V C 0.712 177.002 176.094 0.327 0.000 1.062 193 V CA -0.919 61.647 62.300 0.444 0.000 0.901 193 V CB 2.248 34.223 31.823 0.253 0.000 1.003 193 V HN 0.412 nan 8.190 nan 0.000 0.425 194 R N 3.004 123.619 120.500 0.192 0.000 2.387 194 R HA 0.345 4.680 4.340 -0.009 0.000 0.321 194 R C 0.258 176.497 176.300 -0.101 0.000 1.174 194 R CA 0.058 56.108 56.100 -0.083 0.000 1.002 194 R CB 0.226 30.448 30.300 -0.130 0.000 1.028 194 R HN 0.943 nan 8.270 nan 0.000 0.482 195 T N -2.724 111.713 114.554 -0.195 0.000 2.858 195 T HA 0.222 4.566 4.350 -0.009 0.000 0.285 195 T C 1.303 175.897 174.700 -0.178 0.000 1.052 195 T CA -0.969 61.055 62.100 -0.126 0.000 1.009 195 T CB 1.348 70.177 68.868 -0.064 0.000 1.241 195 T HN 0.059 nan 8.240 nan 0.000 0.542 196 V N 0.994 120.839 119.914 -0.116 0.000 2.515 196 V HA -0.024 4.091 4.120 -0.009 0.000 0.250 196 V C 3.109 179.129 176.094 -0.122 0.000 1.058 196 V CA 2.146 64.379 62.300 -0.111 0.000 1.064 196 V CB -1.563 30.219 31.823 -0.069 0.000 0.675 196 V HN 1.046 nan 8.190 nan 0.000 0.461 197 A N 0.269 123.028 122.820 -0.101 0.000 1.933 197 A HA -0.090 4.224 4.320 -0.009 0.000 0.218 197 A C 2.450 179.920 177.584 -0.190 0.000 1.175 197 A CA 1.831 53.817 52.037 -0.085 0.000 0.628 197 A CB -0.724 18.266 19.000 -0.017 0.000 0.814 197 A HN 0.568 nan 8.150 nan 0.000 0.444 198 A N 0.040 122.647 122.820 -0.355 0.000 1.986 198 A HA -0.228 4.086 4.320 -0.009 0.000 0.220 198 A C 2.159 179.398 177.584 -0.575 0.000 1.171 198 A CA 1.790 53.374 52.037 -0.756 0.000 0.640 198 A CB -0.471 17.638 19.000 -1.486 0.000 0.811 198 A HN 0.568 nan 8.150 nan 0.000 0.451 199 R N -0.202 120.080 120.500 -0.363 0.000 2.152 199 R HA -0.035 4.300 4.340 -0.009 0.000 0.232 199 R C 1.703 177.908 176.300 -0.158 0.000 1.117 199 R CA 1.412 57.378 56.100 -0.223 0.000 0.981 199 R CB -0.189 30.016 30.300 -0.157 0.000 0.870 199 R HN 0.454 nan 8.270 nan 0.000 0.451 200 S N 0.068 115.675 115.700 -0.154 0.000 2.575 200 S HA 0.219 4.684 4.470 -0.009 0.000 0.215 200 S C 0.369 174.875 174.600 -0.156 0.000 0.966 200 S CA 0.127 58.254 58.200 -0.122 0.000 0.911 200 S CB 0.292 63.438 63.200 -0.091 0.000 0.780 200 S HN 0.137 nan 8.310 nan 0.000 0.514 201 I N 2.419 122.867 120.570 -0.203 0.000 2.359 201 I HA 0.249 4.414 4.170 -0.009 0.000 0.284 201 I C -2.078 173.922 176.117 -0.195 0.000 1.018 201 I CA -2.323 58.808 61.300 -0.282 0.000 1.173 201 I CB 1.905 39.618 38.000 -0.479 0.000 1.326 201 I HN -0.122 nan 8.210 nan 0.000 0.462 202 P HA -0.112 nan 4.420 nan 0.000 0.218 202 P C 1.543 178.820 177.300 -0.039 0.000 1.148 202 P CA 0.862 63.922 63.100 -0.067 0.000 0.822 202 P CB 0.306 31.978 31.700 -0.046 0.000 0.784 203 G N -1.800 106.936 108.800 -0.107 0.000 2.813 203 G HA2 -0.192 3.763 3.960 -0.009 0.000 0.209 203 G HA3 -0.192 3.763 3.960 -0.009 0.000 0.209 203 G C 1.174 176.133 174.900 0.098 0.000 1.150 203 G CA -0.244 44.869 45.100 0.021 0.000 0.785 203 G HN 0.172 nan 8.290 nan 0.000 0.535 204 F N 1.559 121.410 119.950 -0.165 0.000 2.095 204 F HA -0.126 4.393 4.527 -0.013 0.000 0.298 204 F C 2.701 178.534 175.800 0.054 0.000 1.104 204 F CA 2.094 60.068 58.000 -0.044 0.000 1.232 204 F CB -0.407 38.514 39.000 -0.132 0.000 0.987 204 F HN 0.133 nan 8.300 nan 0.000 0.475 205 T N -0.285 114.317 114.554 0.081 0.000 2.821 205 T HA -0.218 4.126 4.350 -0.009 0.000 0.267 205 T C 2.134 176.805 174.700 -0.048 0.000 1.046 205 T CA 1.736 63.840 62.100 0.006 0.000 1.139 205 T CB -0.385 68.544 68.868 0.102 0.000 0.871 205 T HN 0.341 nan 8.240 nan 0.000 0.454 206 K N -0.238 120.152 120.400 -0.017 0.000 2.057 206 K HA -0.096 4.219 4.320 -0.009 0.000 0.207 206 K C 2.265 178.825 176.600 -0.066 0.000 1.049 206 K CA 1.489 57.768 56.287 -0.013 0.000 0.931 206 K CB -0.208 32.306 32.500 0.022 0.000 0.714 206 K HN 0.281 nan 8.250 nan 0.000 0.440 207 M N -0.203 119.332 119.600 -0.108 0.000 2.132 207 M HA -0.139 4.335 4.480 -0.009 0.000 0.263 207 M C 1.754 177.867 176.300 -0.312 0.000 1.065 207 M CA 1.520 56.694 55.300 -0.210 0.000 1.122 207 M CB -0.602 31.897 32.600 -0.168 0.000 1.365 207 M HN 0.226 nan 8.290 nan 0.000 0.411 208 Y N 0.967 120.947 120.300 -0.533 0.000 2.165 208 Y HA -0.283 4.258 4.550 -0.014 0.000 0.286 208 Y C 1.858 177.605 175.900 -0.256 0.000 1.155 208 Y CA 2.369 60.172 58.100 -0.494 0.000 1.164 208 Y CB -0.381 37.671 38.460 -0.680 0.000 0.978 208 Y HN 0.333 nan 8.280 nan 0.000 0.513 209 D N -0.534 119.822 120.400 -0.073 0.000 2.117 209 D HA -0.160 4.474 4.640 -0.009 0.000 0.197 209 D C 2.224 178.458 176.300 -0.110 0.000 0.987 209 D CA 1.229 55.195 54.000 -0.057 0.000 0.829 209 D CB -0.276 40.524 40.800 -0.001 0.000 0.961 209 D HN 0.172 nan 8.370 nan 0.000 0.460 210 R N 0.958 121.383 120.500 -0.125 0.000 2.075 210 R HA -0.068 4.266 4.340 -0.009 0.000 0.232 210 R C 2.148 178.382 176.300 -0.111 0.000 1.126 210 R CA 0.817 56.866 56.100 -0.086 0.000 0.963 210 R CB -0.777 29.486 30.300 -0.061 0.000 0.858 210 R HN 0.015 nan 8.270 nan 0.000 0.435 211 V N 0.807 120.546 119.914 -0.291 0.000 2.295 211 V HA -0.235 3.880 4.120 -0.009 0.000 0.246 211 V C 2.359 178.371 176.094 -0.137 0.000 1.049 211 V CA 2.048 64.193 62.300 -0.258 0.000 1.024 211 V CB -1.063 30.513 31.823 -0.411 0.000 0.648 211 V HN 0.524 nan 8.190 nan 0.000 0.447 212 A N -0.883 121.805 122.820 -0.220 0.000 1.940 212 A HA -0.314 4.000 4.320 -0.009 0.000 0.219 212 A C 2.273 179.814 177.584 -0.072 0.000 1.176 212 A CA 2.182 54.124 52.037 -0.158 0.000 0.631 212 A CB -0.531 18.351 19.000 -0.196 0.000 0.814 212 A HN 0.625 nan 8.150 nan 0.000 0.446 213 Q N -0.752 119.017 119.800 -0.052 0.000 2.187 213 Q HA -0.114 4.220 4.340 -0.009 0.000 0.199 213 Q C 1.703 177.708 176.000 0.007 0.000 0.957 213 Q CA 1.931 57.724 55.803 -0.016 0.000 0.857 213 Q CB 0.025 28.757 28.738 -0.009 0.000 0.929 213 Q HN 0.745 nan 8.270 nan 0.000 0.453 214 T N -3.995 110.581 114.554 0.038 0.000 2.969 214 T HA 0.478 4.822 4.350 -0.009 0.000 0.258 214 T C 0.455 175.194 174.700 0.064 0.000 0.962 214 T CA 0.172 62.307 62.100 0.059 0.000 0.903 214 T CB 0.331 69.259 68.868 0.100 0.000 1.177 214 T HN 0.257 nan 8.240 nan 0.000 0.511 215 A N 2.867 125.748 122.820 0.101 0.000 2.483 215 A HA 0.518 4.833 4.320 -0.009 0.000 0.238 215 A C -0.913 176.676 177.584 0.008 0.000 1.070 215 A CA -1.028 51.056 52.037 0.079 0.000 0.770 215 A CB -0.005 19.052 19.000 0.096 0.000 1.008 215 A HN 0.160 nan 8.150 nan 0.000 0.497 216 P HA -0.197 nan 4.420 nan 0.000 0.217 216 P C 1.048 178.338 177.300 -0.017 0.000 1.158 216 P CA 1.418 64.501 63.100 -0.029 0.000 0.887 216 P CB -0.002 31.673 31.700 -0.041 0.000 0.792 217 L N -2.231 118.987 121.223 -0.008 0.000 2.554 217 L HA 0.101 4.436 4.340 -0.009 0.000 0.226 217 L C 0.417 177.280 176.870 -0.012 0.000 1.137 217 L CA 0.089 54.924 54.840 -0.009 0.000 0.863 217 L CB -0.439 41.618 42.059 -0.004 0.000 0.985 217 L HN -0.036 nan 8.230 nan 0.000 0.451 218 R N 1.516 122.009 120.500 -0.013 0.000 3.416 218 R HA -0.178 4.157 4.340 -0.009 0.000 0.263 218 R C -0.237 176.044 176.300 -0.032 0.000 1.053 218 R CA 0.754 56.843 56.100 -0.019 0.000 0.705 218 R CB -2.031 28.260 30.300 -0.015 0.000 1.124 218 R HN 0.688 nan 8.270 nan 0.000 0.444 219 R N -1.728 118.745 120.500 -0.045 0.000 2.709 219 R HA 0.380 4.714 4.340 -0.009 0.000 0.270 219 R C -1.023 175.218 176.300 -0.098 0.000 1.038 219 R CA -1.041 55.020 56.100 -0.065 0.000 0.872 219 R CB 0.897 31.178 30.300 -0.032 0.000 1.259 219 R HN -0.109 nan 8.270 nan 0.000 0.473 220 N N 0.941 119.546 118.700 -0.157 0.000 2.483 220 N HA 0.283 5.018 4.740 -0.009 0.000 0.269 220 N C 0.255 175.743 175.510 -0.036 0.000 1.209 220 N CA -0.286 52.660 53.050 -0.174 0.000 0.969 220 N CB 0.921 39.168 38.487 -0.399 0.000 1.173 220 N HN 0.517 nan 8.380 nan 0.000 0.475 221 I N -1.868 118.707 120.570 0.009 0.000 3.211 221 I HA 0.351 4.516 4.170 -0.009 0.000 0.297 221 I C 0.934 177.107 176.117 0.093 0.000 1.095 221 I CA -0.568 60.764 61.300 0.054 0.000 1.239 221 I CB 0.614 38.655 38.000 0.068 0.000 1.455 221 I HN 0.403 nan 8.210 nan 0.000 0.630 222 T N -0.126 114.481 114.554 0.088 0.000 2.940 222 T HA 0.318 4.663 4.350 -0.009 0.000 0.288 222 T C 0.613 175.373 174.700 0.100 0.000 1.033 222 T CA -0.258 61.901 62.100 0.099 0.000 1.033 222 T CB 1.664 70.578 68.868 0.077 0.000 1.079 222 T HN 0.892 nan 8.240 nan 0.000 0.496 223 Q N 0.556 120.418 119.800 0.105 0.000 2.170 223 Q HA -0.173 4.161 4.340 -0.009 0.000 0.203 223 Q C 1.798 177.851 176.000 0.087 0.000 0.976 223 Q CA 1.526 57.390 55.803 0.102 0.000 0.858 223 Q CB -0.255 28.549 28.738 0.110 0.000 0.907 223 Q HN 0.871 nan 8.270 nan 0.000 0.433 224 E N 1.268 121.515 120.200 0.078 0.000 2.110 224 E HA -0.225 4.120 4.350 -0.009 0.000 0.193 224 E C 1.588 178.220 176.600 0.052 0.000 0.988 224 E CA 1.250 57.688 56.400 0.063 0.000 0.804 224 E CB 0.080 29.813 29.700 0.056 0.000 0.745 224 E HN 0.592 nan 8.360 nan 0.000 0.458 225 E N -0.160 120.073 120.200 0.054 0.000 2.106 225 E HA -0.144 4.200 4.350 -0.009 0.000 0.192 225 E C 2.180 178.809 176.600 0.049 0.000 0.984 225 E CA 1.195 57.622 56.400 0.045 0.000 0.806 225 E CB 0.180 29.908 29.700 0.047 0.000 0.750 225 E HN 0.134 nan 8.360 nan 0.000 0.458 226 V N 0.680 120.630 119.914 0.060 0.000 2.358 226 V HA -0.182 3.933 4.120 -0.009 0.000 0.246 226 V C 2.348 178.471 176.094 0.048 0.000 1.047 226 V CA 1.904 64.239 62.300 0.058 0.000 1.035 226 V CB -0.982 30.883 31.823 0.071 0.000 0.658 226 V HN 0.406 nan 8.190 nan 0.000 0.452 227 G N 0.347 109.175 108.800 0.047 0.000 2.469 227 G HA2 -0.306 3.649 3.960 -0.009 0.000 0.219 227 G HA3 -0.306 3.649 3.960 -0.009 0.000 0.219 227 G C 1.459 176.373 174.900 0.025 0.000 1.150 227 G CA 1.094 46.211 45.100 0.029 0.000 0.763 227 G HN 0.506 nan 8.290 nan 0.000 0.561 228 N N 0.076 118.796 118.700 0.033 0.000 2.188 228 N HA -0.061 4.674 4.740 -0.009 0.000 0.184 228 N C 2.055 177.608 175.510 0.072 0.000 1.018 228 N CA 0.825 53.899 53.050 0.039 0.000 0.858 228 N CB -0.347 38.155 38.487 0.026 0.000 0.989 228 N HN 0.285 nan 8.380 nan 0.000 0.426 229 L N 0.906 122.170 121.223 0.069 0.000 2.056 229 L HA 0.068 4.403 4.340 -0.009 0.000 0.207 229 L C 2.033 178.978 176.870 0.125 0.000 1.078 229 L CA 1.681 56.590 54.840 0.115 0.000 0.749 229 L CB -1.122 40.985 42.059 0.081 0.000 0.901 229 L HN 0.114 nan 8.230 nan 0.000 0.433 230 G N -0.370 108.464 108.800 0.056 0.000 2.418 230 G HA2 -0.283 3.672 3.960 -0.009 0.000 0.217 230 G HA3 -0.283 3.672 3.960 -0.009 0.000 0.217 230 G C 1.583 176.460 174.900 -0.037 0.000 1.158 230 G CA 0.948 46.054 45.100 0.009 0.000 0.771 230 G HN 0.427 nan 8.290 nan 0.000 0.545 231 L N -0.146 121.063 121.223 -0.024 0.000 2.012 231 L HA 0.037 4.371 4.340 -0.009 0.000 0.210 231 L C 2.463 179.308 176.870 -0.041 0.000 1.073 231 L CA 1.950 56.750 54.840 -0.068 0.000 0.748 231 L CB -0.751 41.293 42.059 -0.025 0.000 0.891 231 L HN 0.223 nan 8.230 nan 0.000 0.431 232 F N -0.124 119.780 119.950 -0.076 0.000 2.095 232 F HA -0.235 4.271 4.527 -0.036 0.000 0.298 232 F C 2.049 177.810 175.800 -0.065 0.000 1.104 232 F CA 2.006 59.971 58.000 -0.058 0.000 1.232 232 F CB -0.536 38.445 39.000 -0.031 0.000 0.987 232 F HN 0.077 nan 8.300 nan 0.000 0.475 233 L N -0.171 120.914 121.223 -0.230 0.000 2.083 233 L HA -0.230 4.105 4.340 -0.009 0.000 0.209 233 L C 2.422 179.110 176.870 -0.303 0.000 1.083 233 L CA 1.162 55.810 54.840 -0.319 0.000 0.752 233 L CB -0.676 41.334 42.059 -0.082 0.000 0.899 233 L HN 0.259 nan 8.230 nan 0.000 0.433 234 L N -0.896 120.151 121.223 -0.293 0.000 2.240 234 L HA -0.015 4.319 4.340 -0.009 0.000 0.211 234 L C 1.696 178.350 176.870 -0.361 0.000 1.106 234 L CA -0.032 54.582 54.840 -0.377 0.000 0.793 234 L CB -0.310 41.344 42.059 -0.675 0.000 0.927 234 L HN 0.288 nan 8.230 nan 0.000 0.446 235 S N -0.310 115.193 115.700 -0.330 0.000 2.600 235 S HA 0.136 4.600 4.470 -0.009 0.000 0.265 235 S C -1.680 172.828 174.600 -0.154 0.000 1.325 235 S CA -1.040 57.040 58.200 -0.200 0.000 1.002 235 S CB 0.600 63.713 63.200 -0.145 0.000 0.921 235 S HN -0.107 nan 8.310 nan 0.000 0.554 236 P HA 0.054 nan 4.420 nan 0.000 0.230 236 P C 1.177 178.429 177.300 -0.080 0.000 1.158 236 P CA 0.649 63.718 63.100 -0.052 0.000 0.769 236 P CB -0.129 31.567 31.700 -0.007 0.000 0.807 237 L N -1.119 120.046 121.223 -0.096 0.000 2.191 237 L HA -0.108 4.226 4.340 -0.009 0.000 0.212 237 L C 1.864 178.627 176.870 -0.178 0.000 1.103 237 L CA 1.282 56.102 54.840 -0.034 0.000 0.769 237 L CB -0.796 41.358 42.059 0.157 0.000 0.908 237 L HN -0.031 nan 8.230 nan 0.000 0.438 238 A N -0.785 121.732 122.820 -0.505 0.000 2.507 238 A HA 0.123 4.438 4.320 -0.009 0.000 0.270 238 A C 1.972 179.417 177.584 -0.232 0.000 1.318 238 A CA 0.399 52.098 52.037 -0.564 0.000 0.924 238 A CB -0.290 18.093 19.000 -1.029 0.000 1.061 238 A HN 0.383 nan 8.150 nan 0.000 0.516 239 S N -1.105 114.517 115.700 -0.131 0.000 2.465 239 S HA -0.067 4.398 4.470 -0.009 0.000 0.241 239 S C 1.585 176.160 174.600 -0.041 0.000 1.000 239 S CA 1.300 59.458 58.200 -0.069 0.000 0.964 239 S CB -0.412 62.765 63.200 -0.038 0.000 0.763 239 S HN 0.664 nan 8.310 nan 0.000 0.512 240 G N 0.432 109.215 108.800 -0.029 0.000 3.042 240 G HA2 0.416 4.371 3.960 -0.009 0.000 0.212 240 G HA3 0.416 4.371 3.960 -0.009 0.000 0.212 240 G C 0.262 175.162 174.900 -0.000 0.000 1.166 240 G CA -0.362 44.736 45.100 -0.004 0.000 0.767 240 G HN 0.544 nan 8.290 nan 0.000 0.546 241 I N 0.927 121.486 120.570 -0.019 0.000 2.355 241 I HA 0.445 4.610 4.170 -0.009 0.000 0.288 241 I C -0.474 175.637 176.117 -0.012 0.000 0.999 241 I CA -0.315 60.983 61.300 -0.002 0.000 1.163 241 I CB 2.235 40.239 38.000 0.007 0.000 1.316 241 I HN -0.138 nan 8.210 nan 0.000 0.454 242 T N 3.282 117.838 114.554 0.004 0.000 2.889 242 T HA 0.541 4.886 4.350 -0.009 0.000 0.315 242 T C 0.385 175.093 174.700 0.012 0.000 1.291 242 T CA 0.355 62.457 62.100 0.003 0.000 1.028 242 T CB 1.567 70.435 68.868 0.002 0.000 1.235 242 T HN 0.958 nan 8.240 nan 0.000 0.491 243 G N 2.442 111.250 108.800 0.012 0.000 2.153 243 G HA2 -0.160 3.795 3.960 -0.009 0.000 0.252 243 G HA3 -0.160 3.795 3.960 -0.009 0.000 0.252 243 G C -0.171 174.741 174.900 0.020 0.000 0.994 243 G CA 0.363 45.472 45.100 0.015 0.000 0.698 243 G HN 0.685 nan 8.290 nan 0.000 0.521 244 E N -0.520 119.694 120.200 0.024 0.000 2.248 244 E HA 0.586 4.931 4.350 -0.009 0.000 0.272 244 E C 0.096 176.712 176.600 0.027 0.000 1.008 244 E CA -0.778 55.644 56.400 0.037 0.000 0.856 244 E CB 2.031 31.761 29.700 0.051 0.000 1.120 244 E HN 0.177 nan 8.360 nan 0.000 0.397 245 V N 2.427 122.363 119.914 0.037 0.000 2.311 245 V HA 0.200 4.315 4.120 -0.009 0.000 0.275 245 V C -0.170 175.938 176.094 0.024 0.000 1.022 245 V CA -0.745 61.550 62.300 -0.008 0.000 0.830 245 V CB 1.300 33.113 31.823 -0.016 0.000 1.012 245 V HN 0.334 nan 8.190 nan 0.000 0.452 246 V N 5.660 125.569 119.914 -0.008 0.000 2.370 246 V HA 0.406 4.521 4.120 -0.009 0.000 0.279 246 V C -0.572 175.518 176.094 -0.007 0.000 1.029 246 V CA -0.797 61.542 62.300 0.064 0.000 0.870 246 V CB 1.184 33.057 31.823 0.083 0.000 0.984 246 V HN 0.675 nan 8.190 nan 0.000 0.451 247 Y N 3.145 123.420 120.300 -0.042 0.000 2.316 247 Y HA 0.454 5.000 4.550 -0.006 0.000 0.331 247 Y C 0.342 176.233 175.900 -0.014 0.000 1.083 247 Y CA -0.215 57.831 58.100 -0.090 0.000 1.206 247 Y CB 1.702 39.993 38.460 -0.280 0.000 1.195 247 Y HN 0.380 nan 8.280 nan 0.000 0.497 248 V N 5.487 125.466 119.914 0.109 0.000 2.320 248 V HA 0.352 4.466 4.120 -0.009 0.000 0.268 248 V C -0.849 175.314 176.094 0.114 0.000 1.021 248 V CA -0.333 62.026 62.300 0.099 0.000 0.813 248 V CB 0.411 32.272 31.823 0.064 0.000 1.054 248 V HN 0.923 nan 8.190 nan 0.000 0.444 249 D N 4.499 124.986 120.400 0.145 0.000 2.651 249 D HA 0.273 4.907 4.640 -0.009 0.000 0.280 249 D C 0.712 177.084 176.300 0.120 0.000 1.496 249 D CA 0.310 54.399 54.000 0.147 0.000 0.792 249 D CB 0.517 41.451 40.800 0.223 0.000 1.144 249 D HN 1.114 nan 8.370 nan 0.000 0.470 250 A N -0.034 122.836 122.820 0.084 0.000 2.829 250 A HA 0.040 4.355 4.320 -0.009 0.000 0.267 250 A C 1.844 179.458 177.584 0.051 0.000 1.370 250 A CA 1.557 53.625 52.037 0.052 0.000 0.900 250 A CB -2.134 16.884 19.000 0.030 0.000 1.044 250 A HN 1.652 nan 8.150 nan 0.000 0.691 251 G N -3.388 105.454 108.800 0.071 0.000 2.179 251 G HA2 -0.370 3.584 3.960 -0.009 0.000 0.260 251 G HA3 -0.370 3.584 3.960 -0.009 0.000 0.260 251 G C 0.779 175.658 174.900 -0.036 0.000 0.977 251 G CA 1.444 46.551 45.100 0.012 0.000 0.641 251 G HN 1.963 nan 8.290 nan 0.000 0.533 252 Y N 1.629 121.895 120.300 -0.055 0.000 2.102 252 Y HA -0.296 4.248 4.550 -0.010 0.000 0.280 252 Y C 2.615 178.384 175.900 -0.219 0.000 1.178 252 Y CA 2.984 61.021 58.100 -0.105 0.000 1.146 252 Y CB -0.512 37.905 38.460 -0.071 0.000 0.968 252 Y HN 0.744 nan 8.280 nan 0.000 0.504 253 H N -0.655 118.098 119.070 -0.528 0.000 2.546 253 H HA -0.022 4.529 4.556 -0.007 0.000 0.277 253 H C 1.850 176.772 175.328 -0.677 0.000 1.004 253 H CA 1.189 56.626 56.048 -1.019 0.000 1.231 253 H CB -0.890 28.049 29.762 -1.372 0.000 1.382 253 H HN 0.564 nan 8.280 nan 0.000 0.580 254 I N -2.004 117.997 120.570 -0.947 0.000 3.251 254 I HA 0.091 4.255 4.170 -0.009 0.000 0.277 254 I C 0.133 175.994 176.117 -0.428 0.000 1.268 254 I CA -0.057 60.828 61.300 -0.692 0.000 1.449 254 I CB -0.040 37.651 38.000 -0.515 0.000 1.083 254 I HN 0.069 nan 8.210 nan 0.000 0.464 255 M N 2.385 121.713 119.600 -0.452 0.000 2.250 255 M HA 0.414 4.888 4.480 -0.009 0.000 0.344 255 M C 0.630 176.777 176.300 -0.255 0.000 1.150 255 M CA -0.085 55.016 55.300 -0.332 0.000 1.147 255 M CB 0.775 33.157 32.600 -0.364 0.000 1.498 255 M HN 0.165 nan 8.290 nan 0.000 0.461 256 G N 0.000 108.702 108.800 -0.163 0.000 5.446 256 G HA2 0.000 3.955 3.960 -0.009 0.000 0.244 256 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 256 G CA 0.000 45.038 45.100 -0.102 0.000 0.502 256 G HN 0.000 nan 8.290 nan 0.000 0.925