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 2q50_1_C DATA FIRST_RESID 6 DATA SEQUENCE LXKVFVTRRI PAEGRVALAR AADCEVEQWD SDEPIPAKEL ERGVAGAHGL DATA SEQUENCE LCLLSDHVDK RILDAAGANL KVISTXSVGI DHLALDEIKK RGIRVGYTPD DATA SEQUENCE VLTDTTAELA VSLLLTTCRR LPEAIEEVKN GGWTSWKPLW LCGYGLTQST DATA SEQUENCE VGIIGLGRIG QAIARRLKPF GVQRFLYTGR QPRPEEAAEF QAEFVSTPEL DATA SEQUENCE AAQSDFIVVA CSLTPATEGL CNKDFFQKXK ETAVFINISR GDVVNQDDLY DATA SEQUENCE QALASGKIAA AGLDVTSPEP LPTNHPLLTL KNCVILPHIG SATHRTRNTX DATA SEQUENCE SLLAANNLLA GLRGEPXPSE L 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.821 176.870 -0.081 0.000 1.165 6 L CA 0.000 54.813 54.840 -0.044 0.000 0.813 6 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 9 V N 4.904 124.898 119.914 0.134 0.000 2.444 9 V HA 0.492 4.613 4.120 0.002 0.000 0.294 9 V C -0.851 175.363 176.094 0.199 0.000 1.022 9 V CA -0.772 61.612 62.300 0.141 0.000 0.850 9 V CB 1.268 33.136 31.823 0.075 0.000 0.992 9 V HN 0.636 nan 8.190 nan 0.000 0.426 10 F N 5.853 125.839 119.950 0.061 0.000 2.411 10 F HA 0.693 5.221 4.527 0.002 0.000 0.352 10 F C -0.247 175.594 175.800 0.069 0.000 1.123 10 F CA -0.685 57.353 58.000 0.064 0.000 1.044 10 F CB 1.535 40.570 39.000 0.057 0.000 1.135 10 F HN 0.251 nan 8.300 nan 0.000 0.461 11 V N 6.714 126.284 119.914 -0.573 0.000 2.326 11 V HA 0.136 4.257 4.120 0.002 0.000 0.281 11 V C 0.886 176.591 176.094 -0.647 0.000 1.015 11 V CA 0.102 62.146 62.300 -0.426 0.000 0.823 11 V CB 0.656 32.360 31.823 -0.199 0.000 1.009 11 V HN 0.960 nan 8.190 nan 0.000 0.436 12 T N 2.648 116.901 114.554 -0.502 0.000 2.643 12 T HA -0.109 4.242 4.350 0.002 0.000 0.264 12 T C 1.104 175.816 174.700 0.020 0.000 1.045 12 T CA 0.808 62.783 62.100 -0.210 0.000 1.155 12 T CB 0.114 69.023 68.868 0.068 0.000 0.863 12 T HN 0.379 nan 8.240 nan 0.000 0.420 13 R N 1.648 122.147 120.500 -0.002 0.000 2.459 13 R HA 0.432 4.773 4.340 0.002 0.000 0.281 13 R C 0.531 176.800 176.300 -0.051 0.000 1.050 13 R CA -0.948 55.155 56.100 0.004 0.000 1.055 13 R CB 0.364 30.670 30.300 0.010 0.000 1.045 13 R HN 0.398 nan 8.270 nan 0.000 0.495 14 R N 5.671 126.129 120.500 -0.071 0.000 4.902 14 R HA 0.080 4.421 4.340 0.002 0.000 0.201 14 R C 0.221 176.487 176.300 -0.056 0.000 2.020 14 R CA -0.122 55.929 56.100 -0.081 0.000 1.674 14 R CB -1.198 29.037 30.300 -0.109 0.000 1.349 14 R HN 0.678 nan 8.270 nan 0.000 0.813 15 I N -1.593 118.950 120.570 -0.046 0.000 3.411 15 I HA -0.016 4.155 4.170 0.002 0.000 0.291 15 I C -1.956 174.143 176.117 -0.029 0.000 1.273 15 I CA -1.284 59.996 61.300 -0.034 0.000 1.366 15 I CB -0.190 37.791 38.000 -0.031 0.000 1.327 15 I HN 0.168 nan 8.210 nan 0.000 0.596 16 P HA -0.014 nan 4.420 nan 0.000 0.267 16 P C 0.405 177.697 177.300 -0.014 0.000 1.201 16 P CA 0.524 63.617 63.100 -0.012 0.000 0.775 16 P CB 0.658 32.355 31.700 -0.005 0.000 0.854 17 A N 1.983 124.797 122.820 -0.011 0.000 1.927 17 A HA -0.297 4.024 4.320 0.002 0.000 0.220 17 A C 2.022 179.598 177.584 -0.013 0.000 1.185 17 A CA 2.211 54.239 52.037 -0.014 0.000 0.639 17 A CB -1.162 17.829 19.000 -0.014 0.000 0.820 17 A HN 0.600 nan 8.150 nan 0.000 0.451 18 E N -0.807 119.386 120.200 -0.010 0.000 1.984 18 E HA -0.014 4.337 4.350 0.002 0.000 0.203 18 E C 2.157 178.750 176.600 -0.011 0.000 0.998 18 E CA 1.545 57.939 56.400 -0.010 0.000 0.865 18 E CB -1.107 28.589 29.700 -0.007 0.000 0.806 18 E HN 0.359 nan 8.360 nan 0.000 0.504 19 G N 0.723 109.516 108.800 -0.011 0.000 2.681 19 G HA2 -0.430 3.531 3.960 0.002 0.000 0.224 19 G HA3 -0.430 3.531 3.960 0.002 0.000 0.224 19 G C 1.638 176.531 174.900 -0.013 0.000 1.100 19 G CA 1.458 46.552 45.100 -0.011 0.000 0.743 19 G HN 0.247 nan 8.290 nan 0.000 0.612 20 R N -0.180 120.310 120.500 -0.016 0.000 2.073 20 R HA -0.037 4.304 4.340 0.002 0.000 0.234 20 R C 2.615 178.906 176.300 -0.015 0.000 1.134 20 R CA 1.696 57.784 56.100 -0.019 0.000 0.952 20 R CB -0.371 29.915 30.300 -0.023 0.000 0.850 20 R HN 0.302 nan 8.270 nan 0.000 0.433 21 V N 1.130 121.035 119.914 -0.013 0.000 2.515 21 V HA -0.146 3.975 4.120 0.002 0.000 0.250 21 V C 2.488 178.576 176.094 -0.009 0.000 1.058 21 V CA 1.590 63.883 62.300 -0.011 0.000 1.064 21 V CB -0.574 31.242 31.823 -0.011 0.000 0.675 21 V HN 0.500 nan 8.190 nan 0.000 0.461 22 A N 0.044 122.859 122.820 -0.009 0.000 1.902 22 A HA -0.139 4.182 4.320 0.002 0.000 0.217 22 A C 2.172 179.752 177.584 -0.006 0.000 1.181 22 A CA 1.699 53.731 52.037 -0.007 0.000 0.623 22 A CB -0.457 18.538 19.000 -0.007 0.000 0.818 22 A HN 0.513 nan 8.150 nan 0.000 0.443 23 L N -1.258 119.961 121.223 -0.007 0.000 2.313 23 L HA -0.027 4.314 4.340 0.002 0.000 0.214 23 L C 2.781 179.648 176.870 -0.005 0.000 1.119 23 L CA 0.689 55.526 54.840 -0.005 0.000 0.809 23 L CB -0.334 41.722 42.059 -0.006 0.000 0.933 23 L HN 0.438 nan 8.230 nan 0.000 0.449 24 A N -0.095 122.721 122.820 -0.006 0.000 2.123 24 A HA -0.039 4.282 4.320 0.002 0.000 0.214 24 A C 2.204 179.785 177.584 -0.005 0.000 1.152 24 A CA 0.583 52.617 52.037 -0.005 0.000 0.728 24 A CB -0.189 18.807 19.000 -0.007 0.000 0.814 24 A HN 0.294 nan 8.150 nan 0.000 0.464 25 R N -0.402 120.095 120.500 -0.006 0.000 2.317 25 R HA 0.261 4.603 4.340 0.002 0.000 0.208 25 R C 0.445 176.742 176.300 -0.005 0.000 0.914 25 R CA 0.413 56.509 56.100 -0.005 0.000 1.060 25 R CB 0.108 30.405 30.300 -0.006 0.000 1.015 25 R HN 0.367 nan 8.270 nan 0.000 0.498 26 A N 0.928 123.744 122.820 -0.006 0.000 2.376 26 A HA 0.427 4.748 4.320 0.002 0.000 0.298 26 A C 1.054 178.633 177.584 -0.008 0.000 1.271 26 A CA -0.076 51.956 52.037 -0.007 0.000 0.926 26 A CB 0.505 19.501 19.000 -0.007 0.000 1.141 26 A HN 0.334 nan 8.150 nan 0.000 0.539 27 A N 2.484 125.299 122.820 -0.008 0.000 2.167 27 A HA 0.032 4.353 4.320 0.002 0.000 0.214 27 A C 1.051 178.628 177.584 -0.012 0.000 1.151 27 A CA 1.206 53.238 52.037 -0.008 0.000 0.735 27 A CB -0.098 18.898 19.000 -0.007 0.000 0.802 27 A HN 0.789 nan 8.150 nan 0.000 0.467 28 D N -1.194 119.195 120.400 -0.018 0.000 2.559 28 D HA 0.225 4.866 4.640 0.002 0.000 0.234 28 D C -0.370 175.904 176.300 -0.042 0.000 1.226 28 D CA -0.228 53.754 54.000 -0.029 0.000 0.830 28 D CB -0.801 39.980 40.800 -0.031 0.000 1.028 28 D HN 0.171 nan 8.370 nan 0.000 0.492 29 C N -0.020 119.263 119.300 -0.029 0.000 2.797 29 C HA 0.510 4.971 4.460 0.002 0.000 0.306 29 C C -0.237 174.748 174.990 -0.008 0.000 1.207 29 C CA -0.824 58.177 59.018 -0.028 0.000 1.507 29 C CB 2.084 29.814 27.740 -0.017 0.000 2.028 29 C HN 0.207 nan 8.230 nan 0.000 0.475 30 E N 1.463 121.664 120.200 0.002 0.000 2.183 30 E HA 0.417 4.768 4.350 0.002 0.000 0.250 30 E C -1.113 175.520 176.600 0.055 0.000 0.901 30 E CA -0.107 56.310 56.400 0.028 0.000 0.741 30 E CB 1.348 31.069 29.700 0.035 0.000 1.182 30 E HN 0.474 nan 8.360 nan 0.000 0.425 31 V N 3.479 123.423 119.914 0.050 0.000 2.432 31 V HA 0.194 4.315 4.120 0.002 0.000 0.275 31 V C 0.371 176.517 176.094 0.087 0.000 1.043 31 V CA -0.341 61.997 62.300 0.063 0.000 0.925 31 V CB 1.327 33.167 31.823 0.027 0.000 0.985 31 V HN 0.587 nan 8.190 nan 0.000 0.466 32 E N 3.358 123.648 120.200 0.150 0.000 2.222 32 E HA 0.653 5.004 4.350 0.002 0.000 0.267 32 E C -0.788 175.841 176.600 0.049 0.000 0.963 32 E CA -0.634 55.899 56.400 0.223 0.000 0.837 32 E CB 2.436 32.422 29.700 0.476 0.000 1.183 32 E HN 0.685 nan 8.360 nan 0.000 0.403 33 Q N 1.782 121.616 119.800 0.056 0.000 2.378 33 Q HA 0.104 4.445 4.340 0.002 0.000 0.262 33 Q C -1.912 174.147 176.000 0.098 0.000 0.978 33 Q CA -0.579 55.147 55.803 -0.128 0.000 0.918 33 Q CB 1.352 30.030 28.738 -0.099 0.000 1.415 33 Q HN 0.743 nan 8.270 nan 0.000 0.409 34 W N 5.935 127.127 121.300 -0.179 0.000 2.507 34 W HA 0.212 4.874 4.660 0.003 0.000 0.334 34 W C -0.520 175.973 176.519 -0.043 0.000 1.165 34 W CA -0.158 57.181 57.345 -0.011 0.000 1.460 34 W CB 0.748 30.234 29.460 0.044 0.000 1.404 34 W HN 0.790 nan 8.180 nan 0.000 0.435 35 D N 4.836 125.077 120.400 -0.266 0.000 2.801 35 D HA 0.063 4.705 4.640 0.002 0.000 0.232 35 D C -0.700 175.288 176.300 -0.520 0.000 1.128 35 D CA 0.480 54.285 54.000 -0.324 0.000 1.003 35 D CB 0.188 40.875 40.800 -0.188 0.000 1.110 35 D HN 0.126 nan 8.370 nan 0.000 0.477 36 S N 0.515 115.819 115.700 -0.659 0.000 2.541 36 S HA 0.274 4.745 4.470 0.002 0.000 0.280 36 S C -0.158 174.275 174.600 -0.277 0.000 1.112 36 S CA -0.847 57.016 58.200 -0.561 0.000 0.925 36 S CB 1.293 63.958 63.200 -0.892 0.000 1.067 36 S HN 0.049 nan 8.310 nan 0.000 0.479 37 D N 2.026 122.326 120.400 -0.168 0.000 2.325 37 D HA 0.220 4.861 4.640 0.002 0.000 0.234 37 D C -0.164 176.115 176.300 -0.036 0.000 1.122 37 D CA 0.458 54.409 54.000 -0.082 0.000 0.850 37 D CB 0.230 40.992 40.800 -0.063 0.000 0.921 37 D HN 0.420 nan 8.370 nan 0.000 0.513 38 E N 1.172 121.355 120.200 -0.028 0.000 2.212 38 E HA 0.261 4.612 4.350 0.002 0.000 0.268 38 E C -2.369 174.339 176.600 0.180 0.000 0.902 38 E CA -2.282 54.157 56.400 0.064 0.000 0.779 38 E CB 1.695 31.439 29.700 0.074 0.000 1.172 38 E HN -0.020 nan 8.360 nan 0.000 0.409 39 P HA 0.027 nan 4.420 nan 0.000 0.261 39 P C 0.402 177.866 177.300 0.274 0.000 1.203 39 P CA 0.100 63.316 63.100 0.193 0.000 0.767 39 P CB 0.427 32.195 31.700 0.113 0.000 0.785 40 I N 5.874 126.638 120.570 0.322 0.000 2.845 40 I HA -0.011 4.160 4.170 0.002 0.000 0.296 40 I C -1.811 174.275 176.117 -0.052 0.000 1.216 40 I CA -1.460 59.870 61.300 0.050 0.000 1.438 40 I CB 0.372 38.294 38.000 -0.130 0.000 1.342 40 I HN 0.292 nan 8.210 nan 0.000 0.577 41 P HA 0.056 nan 4.420 nan 0.000 0.271 41 P C -0.201 177.034 177.300 -0.109 0.000 1.244 41 P CA -0.189 62.846 63.100 -0.108 0.000 0.793 41 P CB 0.627 32.243 31.700 -0.140 0.000 0.984 42 A N 1.039 123.816 122.820 -0.073 0.000 2.206 42 A HA -0.092 4.229 4.320 0.002 0.000 0.211 42 A C 1.894 179.437 177.584 -0.069 0.000 1.158 42 A CA 1.199 53.205 52.037 -0.051 0.000 0.761 42 A CB -0.802 18.168 19.000 -0.050 0.000 0.801 42 A HN 0.546 nan 8.150 nan 0.000 0.473 43 K N -0.849 119.489 120.400 -0.103 0.000 2.262 43 K HA 0.021 4.342 4.320 0.002 0.000 0.200 43 K C 1.587 178.087 176.600 -0.167 0.000 1.058 43 K CA 0.333 56.553 56.287 -0.112 0.000 0.974 43 K CB -0.004 32.439 32.500 -0.096 0.000 0.910 43 K HN 0.169 nan 8.250 nan 0.000 0.484 44 E N 1.399 121.452 120.200 -0.245 0.000 2.097 44 E HA -0.226 4.125 4.350 0.002 0.000 0.196 44 E C 1.932 178.360 176.600 -0.288 0.000 1.000 44 E CA 0.901 57.082 56.400 -0.365 0.000 0.804 44 E CB -0.244 29.015 29.700 -0.735 0.000 0.740 44 E HN 0.208 nan 8.360 nan 0.000 0.454 45 L N 1.708 122.806 121.223 -0.207 0.000 2.012 45 L HA -0.211 4.130 4.340 0.002 0.000 0.210 45 L C 1.991 178.700 176.870 -0.270 0.000 1.073 45 L CA 1.934 56.684 54.840 -0.151 0.000 0.748 45 L CB -0.632 41.408 42.059 -0.033 0.000 0.891 45 L HN 0.079 nan 8.230 nan 0.000 0.431 46 E N -0.682 119.404 120.200 -0.190 0.000 2.021 46 E HA -0.321 4.030 4.350 0.002 0.000 0.200 46 E C 2.377 178.843 176.600 -0.224 0.000 1.015 46 E CA 1.784 58.078 56.400 -0.176 0.000 0.824 46 E CB -0.312 29.317 29.700 -0.118 0.000 0.762 46 E HN 0.395 nan 8.360 nan 0.000 0.454 47 R N -0.053 120.324 120.500 -0.205 0.000 2.117 47 R HA -0.158 4.183 4.340 0.002 0.000 0.243 47 R C 2.297 178.431 176.300 -0.276 0.000 1.143 47 R CA 1.643 57.633 56.100 -0.184 0.000 0.968 47 R CB -0.392 29.826 30.300 -0.135 0.000 0.863 47 R HN 0.253 nan 8.270 nan 0.000 0.444 48 G N -0.455 108.054 108.800 -0.486 0.000 2.464 48 G HA2 -0.092 3.869 3.960 0.002 0.000 0.217 48 G HA3 -0.092 3.869 3.960 0.002 0.000 0.217 48 G C 0.718 174.881 174.900 -1.229 0.000 1.138 48 G CA 0.698 45.185 45.100 -1.022 0.000 0.793 48 G HN 0.310 nan 8.290 nan 0.000 0.539 49 V N -2.743 116.705 119.914 -0.777 0.000 2.776 49 V HA 0.787 4.908 4.120 0.002 0.000 0.332 49 V C 0.485 176.449 176.094 -0.216 0.000 1.201 49 V CA -0.365 61.676 62.300 -0.432 0.000 1.401 49 V CB 0.256 31.910 31.823 -0.281 0.000 1.552 49 V HN 0.261 nan 8.190 nan 0.000 0.605 50 A N 0.592 123.303 122.820 -0.182 0.000 3.041 50 A HA 0.812 5.133 4.320 0.002 0.000 0.307 50 A C 1.223 178.764 177.584 -0.070 0.000 1.116 50 A CA 0.336 52.307 52.037 -0.110 0.000 1.001 50 A CB -0.226 18.713 19.000 -0.102 0.000 1.112 50 A HN 1.435 nan 8.150 nan 0.000 0.556 51 G N -1.567 107.200 108.800 -0.056 0.000 4.226 51 G HA2 0.368 4.330 3.960 0.002 0.000 0.220 51 G HA3 0.368 4.330 3.960 0.002 0.000 0.220 51 G C 0.374 175.287 174.900 0.022 0.000 0.817 51 G CA 0.369 45.454 45.100 -0.025 0.000 0.879 51 G HN 1.193 nan 8.290 nan 0.000 0.669 52 A N 0.342 123.192 122.820 0.050 0.000 2.401 52 A HA 0.619 4.940 4.320 0.002 0.000 0.259 52 A C 0.979 178.642 177.584 0.133 0.000 1.103 52 A CA 0.201 52.330 52.037 0.152 0.000 0.789 52 A CB 0.296 19.400 19.000 0.174 0.000 1.035 52 A HN 0.334 nan 8.150 nan 0.000 0.491 53 H N 1.660 120.755 119.070 0.041 0.000 2.363 53 H HA 0.211 4.768 4.556 0.002 0.000 0.301 53 H C 1.315 176.666 175.328 0.038 0.000 1.074 53 H CA 1.395 57.462 56.048 0.031 0.000 1.354 53 H CB 0.134 29.913 29.762 0.028 0.000 1.397 53 H HN 0.730 nan 8.280 nan 0.000 0.516 54 G N -0.486 108.429 108.800 0.190 0.000 2.591 54 G HA2 0.497 4.458 3.960 0.002 0.000 0.306 54 G HA3 0.497 4.458 3.960 0.002 0.000 0.306 54 G C -1.670 173.309 174.900 0.132 0.000 1.334 54 G CA -0.594 44.582 45.100 0.127 0.000 0.981 54 G HN 0.148 nan 8.290 nan 0.000 0.491 55 L N 1.331 122.626 121.223 0.118 0.000 2.346 55 L HA 0.798 5.139 4.340 0.002 0.000 0.274 55 L C -0.980 175.956 176.870 0.110 0.000 1.007 55 L CA -0.987 53.941 54.840 0.146 0.000 0.818 55 L CB 1.937 44.092 42.059 0.161 0.000 1.284 55 L HN 0.472 nan 8.230 nan 0.000 0.424 56 L N 5.716 126.996 121.223 0.096 0.000 2.319 56 L HA 0.649 4.990 4.340 0.002 0.000 0.281 56 L C -0.636 176.274 176.870 0.066 0.000 1.005 56 L CA -0.315 54.563 54.840 0.064 0.000 0.828 56 L CB 0.822 42.897 42.059 0.027 0.000 1.227 56 L HN 1.013 nan 8.230 nan 0.000 0.415 57 C N 2.519 121.878 119.300 0.098 0.000 3.256 57 C HA 0.748 5.209 4.460 0.002 0.000 0.361 57 C C -0.379 174.674 174.990 0.104 0.000 1.665 57 C CA -1.154 57.933 59.018 0.115 0.000 1.445 57 C CB 1.095 28.938 27.740 0.173 0.000 2.144 57 C HN 0.731 nan 8.230 nan 0.000 0.448 58 L N 0.734 122.004 121.223 0.078 0.000 2.279 58 L HA 0.470 4.811 4.340 0.002 0.000 0.262 58 L C 1.180 177.884 176.870 -0.277 0.000 1.019 58 L CA -0.954 53.869 54.840 -0.029 0.000 0.823 58 L CB 1.659 43.694 42.059 -0.039 0.000 1.358 58 L HN 0.903 nan 8.230 nan 0.000 0.432 59 L N -0.894 120.061 121.223 -0.446 0.000 2.351 59 L HA -0.141 4.200 4.340 0.002 0.000 0.220 59 L C 1.857 178.296 176.870 -0.717 0.000 1.127 59 L CA 1.909 56.205 54.840 -0.907 0.000 0.786 59 L CB -1.395 40.475 42.059 -0.315 0.000 0.914 59 L HN 0.711 nan 8.230 nan 0.000 0.443 60 S N -2.619 112.901 115.700 -0.300 0.000 2.492 60 S HA 0.118 4.589 4.470 0.002 0.000 0.218 60 S C 0.476 175.111 174.600 0.058 0.000 1.016 60 S CA -0.350 57.810 58.200 -0.068 0.000 0.916 60 S CB -0.514 62.679 63.200 -0.012 0.000 0.791 60 S HN 0.397 nan 8.310 nan 0.000 0.513 61 D N 2.925 123.379 120.400 0.089 0.000 2.346 61 D HA 0.123 4.764 4.640 0.002 0.000 0.260 61 D C -0.458 176.011 176.300 0.283 0.000 1.252 61 D CA 0.304 54.421 54.000 0.195 0.000 0.895 61 D CB 0.111 41.024 40.800 0.188 0.000 1.097 61 D HN 0.366 nan 8.370 nan 0.000 0.489 62 H N 1.654 120.799 119.070 0.124 0.000 3.145 62 H HA 0.175 4.732 4.556 0.002 0.000 0.263 62 H C -0.533 174.837 175.328 0.072 0.000 1.057 62 H CA 0.078 56.185 56.048 0.098 0.000 1.477 62 H CB 0.150 29.948 29.762 0.059 0.000 1.529 62 H HN -0.005 nan 8.280 nan 0.000 0.508 63 V N 7.184 127.057 119.914 -0.069 0.000 2.250 63 V HA 0.182 4.303 4.120 0.002 0.000 0.268 63 V C -0.199 175.814 176.094 -0.135 0.000 1.043 63 V CA -0.726 61.539 62.300 -0.057 0.000 0.814 63 V CB 0.382 32.185 31.823 -0.034 0.000 1.072 63 V HN 0.825 nan 8.190 nan 0.000 0.451 64 D N 2.300 122.637 120.400 -0.104 0.000 2.616 64 D HA 0.308 4.949 4.640 0.002 0.000 0.260 64 D C 1.082 177.359 176.300 -0.039 0.000 1.158 64 D CA -0.919 53.025 54.000 -0.093 0.000 1.085 64 D CB 1.532 42.283 40.800 -0.082 0.000 1.222 64 D HN 0.022 nan 8.370 nan 0.000 0.626 65 K N 0.244 120.626 120.400 -0.031 0.000 2.005 65 K HA -0.271 4.050 4.320 0.002 0.000 0.229 65 K C 2.029 178.618 176.600 -0.018 0.000 1.050 65 K CA 2.184 58.458 56.287 -0.022 0.000 0.994 65 K CB -0.226 32.265 32.500 -0.015 0.000 0.736 65 K HN 0.333 nan 8.250 nan 0.000 0.448 66 R N -0.141 120.354 120.500 -0.008 0.000 2.276 66 R HA -0.130 4.211 4.340 0.002 0.000 0.243 66 R C 1.926 178.214 176.300 -0.020 0.000 1.161 66 R CA 1.215 57.308 56.100 -0.012 0.000 1.007 66 R CB -0.256 30.042 30.300 -0.003 0.000 0.867 66 R HN 0.333 nan 8.270 nan 0.000 0.472 67 I N -0.294 120.266 120.570 -0.016 0.000 2.494 67 I HA -0.123 4.048 4.170 0.002 0.000 0.250 67 I C 2.008 178.107 176.117 -0.031 0.000 1.112 67 I CA 1.073 62.360 61.300 -0.022 0.000 1.438 67 I CB -0.760 37.237 38.000 -0.004 0.000 1.111 67 I HN 0.155 nan 8.210 nan 0.000 0.431 68 L N 0.534 121.739 121.223 -0.029 0.000 2.072 68 L HA -0.149 4.192 4.340 0.002 0.000 0.205 68 L C 2.060 178.908 176.870 -0.035 0.000 1.079 68 L CA 1.303 56.124 54.840 -0.031 0.000 0.752 68 L CB -0.700 41.340 42.059 -0.031 0.000 0.906 68 L HN 0.136 nan 8.230 nan 0.000 0.436 69 D N 0.687 121.067 120.400 -0.034 0.000 2.182 69 D HA -0.163 4.478 4.640 0.002 0.000 0.201 69 D C 2.039 178.314 176.300 -0.041 0.000 0.986 69 D CA 1.376 55.355 54.000 -0.034 0.000 0.847 69 D CB -0.044 40.739 40.800 -0.029 0.000 0.942 69 D HN 0.316 nan 8.370 nan 0.000 0.467 70 A N 0.055 122.847 122.820 -0.046 0.000 2.218 70 A HA 0.401 4.722 4.320 0.002 0.000 0.209 70 A C 2.066 179.609 177.584 -0.068 0.000 1.168 70 A CA 0.911 52.914 52.037 -0.057 0.000 0.804 70 A CB -0.210 18.752 19.000 -0.064 0.000 0.834 70 A HN 0.201 nan 8.150 nan 0.000 0.482 71 A N -0.613 122.170 122.820 -0.063 0.000 1.898 71 A HA 0.453 4.774 4.320 0.002 0.000 0.214 71 A C 1.490 179.031 177.584 -0.071 0.000 1.183 71 A CA 1.450 53.447 52.037 -0.066 0.000 0.622 71 A CB -0.727 18.245 19.000 -0.047 0.000 0.824 71 A HN 2.035 nan 8.150 nan 0.000 0.444 72 G N -3.519 105.239 108.800 -0.069 0.000 2.570 72 G HA2 0.345 4.306 3.960 0.002 0.000 0.686 72 G HA3 0.345 4.306 3.960 0.002 0.000 0.686 72 G C 0.663 175.508 174.900 -0.092 0.000 1.257 72 G CA 0.054 45.107 45.100 -0.079 0.000 0.846 72 G HN 1.363 nan 8.290 nan 0.000 0.627 73 A N 0.277 123.044 122.820 -0.089 0.000 2.042 73 A HA -0.181 4.140 4.320 0.002 0.000 0.222 73 A C 2.237 179.744 177.584 -0.128 0.000 1.167 73 A CA 2.684 54.670 52.037 -0.086 0.000 0.649 73 A CB -0.660 18.298 19.000 -0.070 0.000 0.809 73 A HN 1.040 nan 8.150 nan 0.000 0.457 74 N N -0.219 118.347 118.700 -0.223 0.000 2.018 74 N HA -0.131 4.610 4.740 0.002 0.000 0.196 74 N C 0.734 176.117 175.510 -0.212 0.000 1.043 74 N CA 0.903 53.695 53.050 -0.430 0.000 0.856 74 N CB -0.757 37.319 38.487 -0.684 0.000 1.042 74 N HN 0.538 nan 8.380 nan 0.000 0.423 75 L N 1.403 122.557 121.223 -0.116 0.000 2.848 75 L HA -0.193 4.148 4.340 0.002 0.000 0.286 75 L C 0.757 177.622 176.870 -0.009 0.000 1.150 75 L CA 0.740 55.562 54.840 -0.030 0.000 0.958 75 L CB 0.257 42.300 42.059 -0.027 0.000 1.322 75 L HN 0.423 nan 8.230 nan 0.000 0.469 76 K N 3.349 123.767 120.400 0.031 0.000 2.585 76 K HA 0.406 4.727 4.320 0.002 0.000 0.210 76 K C -0.637 175.987 176.600 0.041 0.000 1.294 76 K CA -0.266 56.041 56.287 0.034 0.000 1.025 76 K CB 0.812 33.343 32.500 0.051 0.000 1.076 76 K HN 0.279 nan 8.250 nan 0.000 0.613 77 V N 1.625 121.568 119.914 0.049 0.000 2.809 77 V HA 0.446 4.567 4.120 0.002 0.000 0.290 77 V C -2.092 174.033 176.094 0.052 0.000 1.305 77 V CA -0.610 61.718 62.300 0.047 0.000 0.939 77 V CB 1.463 33.318 31.823 0.054 0.000 1.081 77 V HN 0.303 nan 8.190 nan 0.000 0.439 78 I N 5.549 126.143 120.570 0.040 0.000 2.378 78 I HA 0.588 4.759 4.170 0.002 0.000 0.291 78 I C -0.070 176.080 176.117 0.055 0.000 0.992 78 I CA -0.355 60.973 61.300 0.046 0.000 1.154 78 I CB 1.976 39.988 38.000 0.020 0.000 1.315 78 I HN 0.666 nan 8.210 nan 0.000 0.448 79 S N 4.529 120.271 115.700 0.071 0.000 2.552 79 S HA 0.561 5.033 4.470 0.002 0.000 0.314 79 S C -0.516 174.143 174.600 0.098 0.000 1.099 79 S CA -0.337 57.912 58.200 0.081 0.000 1.070 79 S CB 1.509 64.749 63.200 0.067 0.000 0.998 79 S HN 0.713 nan 8.310 nan 0.000 0.474 83 V N 0.557 120.565 119.914 0.157 0.000 2.922 83 V HA 0.450 4.571 4.120 0.002 0.000 0.242 83 V C 1.208 177.472 176.094 0.283 0.000 1.094 83 V CA 1.478 63.959 62.300 0.302 0.000 1.106 83 V CB -0.243 31.691 31.823 0.184 0.000 0.799 83 V HN 1.306 nan 8.190 nan 0.000 0.474 84 G N 0.824 109.732 108.800 0.180 0.000 2.527 84 G HA2 0.425 4.386 3.960 0.002 0.000 0.248 84 G HA3 0.425 4.386 3.960 0.002 0.000 0.248 84 G C 0.133 175.169 174.900 0.226 0.000 1.231 84 G CA 0.310 45.505 45.100 0.158 0.000 0.838 84 G HN 0.901 nan 8.290 nan 0.000 0.570 85 I N -1.178 119.502 120.570 0.183 0.000 3.297 85 I HA 0.248 4.419 4.170 0.002 0.000 0.321 85 I C 0.064 176.205 176.117 0.041 0.000 1.503 85 I CA -0.488 60.897 61.300 0.140 0.000 0.929 85 I CB 1.163 39.141 38.000 -0.036 0.000 1.531 85 I HN 0.350 nan 8.210 nan 0.000 0.599 86 D N 0.958 121.460 120.400 0.171 0.000 2.370 86 D HA -0.058 4.583 4.640 0.002 0.000 0.230 86 D C 1.093 177.454 176.300 0.103 0.000 1.143 86 D CA 0.071 54.117 54.000 0.078 0.000 0.834 86 D CB -0.311 40.532 40.800 0.072 0.000 0.944 86 D HN 0.689 nan 8.370 nan 0.000 0.504 87 H N -0.909 118.155 119.070 -0.009 0.000 2.740 87 H HA 0.292 4.849 4.556 0.002 0.000 0.265 87 H C 0.446 175.724 175.328 -0.083 0.000 0.978 87 H CA -0.420 55.614 56.048 -0.023 0.000 1.198 87 H CB 0.347 30.128 29.762 0.030 0.000 1.467 87 H HN 0.068 nan 8.280 nan 0.000 0.511 88 L N 1.398 122.319 121.223 -0.503 0.000 2.343 88 L HA 0.564 4.905 4.340 0.002 0.000 0.275 88 L C 0.293 177.032 176.870 -0.219 0.000 1.056 88 L CA -1.026 53.589 54.840 -0.375 0.000 0.804 88 L CB 1.650 43.467 42.059 -0.403 0.000 1.203 88 L HN 0.112 nan 8.230 nan 0.000 0.440 89 A N 3.994 126.712 122.820 -0.170 0.000 3.015 89 A HA 0.373 4.694 4.320 0.002 0.000 0.293 89 A C 0.611 178.138 177.584 -0.096 0.000 1.572 89 A CA -0.412 51.552 52.037 -0.122 0.000 1.274 89 A CB -0.684 18.252 19.000 -0.107 0.000 1.156 89 A HN 0.753 nan 8.150 nan 0.000 0.562 90 L N 0.558 121.723 121.223 -0.096 0.000 3.062 90 L HA 0.026 4.367 4.340 0.002 0.000 0.264 90 L C -0.067 176.768 176.870 -0.059 0.000 1.242 90 L CA 0.185 54.978 54.840 -0.079 0.000 1.072 90 L CB -0.585 41.424 42.059 -0.083 0.000 1.420 90 L HN 0.516 nan 8.230 nan 0.000 0.412 91 D N -1.418 118.950 120.400 -0.055 0.000 2.520 91 D HA 0.041 4.682 4.640 0.002 0.000 0.223 91 D C 1.170 177.448 176.300 -0.037 0.000 1.186 91 D CA 0.109 54.084 54.000 -0.042 0.000 0.821 91 D CB 0.744 41.520 40.800 -0.039 0.000 1.072 91 D HN 0.221 nan 8.370 nan 0.000 0.518 92 E N -0.504 119.671 120.200 -0.041 0.000 2.655 92 E HA 0.222 4.573 4.350 0.002 0.000 0.212 92 E C 1.313 177.893 176.600 -0.034 0.000 0.927 92 E CA 0.091 56.471 56.400 -0.035 0.000 1.406 92 E CB 1.129 30.808 29.700 -0.035 0.000 1.385 92 E HN 0.114 nan 8.360 nan 0.000 0.748 93 I N 1.408 121.954 120.570 -0.040 0.000 2.928 93 I HA -0.111 4.060 4.170 0.002 0.000 0.266 93 I C 2.352 178.452 176.117 -0.029 0.000 1.234 93 I CA 0.873 62.151 61.300 -0.036 0.000 1.483 93 I CB 0.050 38.023 38.000 -0.046 0.000 1.097 93 I HN -0.052 nan 8.210 nan 0.000 0.455 94 K N 1.716 122.099 120.400 -0.029 0.000 2.314 94 K HA -0.120 4.201 4.320 0.002 0.000 0.198 94 K C 2.064 178.653 176.600 -0.019 0.000 1.045 94 K CA 0.683 56.956 56.287 -0.023 0.000 0.988 94 K CB 0.200 32.685 32.500 -0.024 0.000 0.783 94 K HN 0.149 nan 8.250 nan 0.000 0.484 95 K N 0.678 121.066 120.400 -0.020 0.000 2.296 95 K HA -0.036 4.285 4.320 0.002 0.000 0.200 95 K C 1.438 178.028 176.600 -0.017 0.000 1.048 95 K CA 0.711 56.987 56.287 -0.018 0.000 0.966 95 K CB 0.228 32.717 32.500 -0.019 0.000 0.754 95 K HN 0.041 nan 8.250 nan 0.000 0.466 96 R N -0.825 119.665 120.500 -0.018 0.000 2.300 96 R HA 0.108 4.449 4.340 0.002 0.000 0.199 96 R C 0.619 176.911 176.300 -0.013 0.000 0.920 96 R CA 0.552 56.641 56.100 -0.018 0.000 1.046 96 R CB 0.666 30.953 30.300 -0.021 0.000 0.984 96 R HN 0.370 nan 8.270 nan 0.000 0.493 97 G N 1.519 110.313 108.800 -0.011 0.000 2.142 97 G HA2 -0.229 3.732 3.960 0.002 0.000 0.225 97 G HA3 -0.229 3.732 3.960 0.002 0.000 0.225 97 G C -0.223 174.677 174.900 -0.000 0.000 1.015 97 G CA -0.372 44.725 45.100 -0.005 0.000 0.716 97 G HN 0.097 nan 8.290 nan 0.000 0.508 98 I N 0.692 121.260 120.570 -0.003 0.000 2.385 98 I HA 0.534 4.705 4.170 0.002 0.000 0.294 98 I C 1.083 177.201 176.117 0.001 0.000 0.988 98 I CA -0.674 60.628 61.300 0.002 0.000 1.265 98 I CB 1.164 39.163 38.000 -0.001 0.000 1.388 98 I HN 0.175 nan 8.210 nan 0.000 0.480 99 R N 3.376 123.883 120.500 0.011 0.000 2.541 99 R HA 0.843 5.184 4.340 0.002 0.000 0.254 99 R C -1.130 175.177 176.300 0.013 0.000 1.130 99 R CA -0.897 55.210 56.100 0.012 0.000 1.152 99 R CB 1.155 31.468 30.300 0.022 0.000 1.222 99 R HN 0.349 nan 8.270 nan 0.000 0.579 100 V N -0.494 119.431 119.914 0.018 0.000 2.888 100 V HA 0.596 4.717 4.120 0.002 0.000 0.309 100 V C -0.354 175.784 176.094 0.073 0.000 1.114 100 V CA -0.833 61.481 62.300 0.025 0.000 0.940 100 V CB 2.209 34.021 31.823 -0.020 0.000 1.021 100 V HN 0.946 nan 8.190 nan 0.000 0.426 101 G N 2.463 111.330 108.800 0.111 0.000 2.591 101 G HA2 0.763 4.724 3.960 0.002 0.000 0.306 101 G HA3 0.763 4.724 3.960 0.002 0.000 0.306 101 G C -1.659 173.404 174.900 0.271 0.000 1.334 101 G CA -0.487 44.723 45.100 0.184 0.000 0.981 101 G HN 0.873 nan 8.290 nan 0.000 0.491 102 Y N -1.163 119.152 120.300 0.025 0.000 2.669 102 Y HA 0.793 5.344 4.550 0.002 0.000 0.335 102 Y C 0.138 176.051 175.900 0.022 0.000 1.116 102 Y CA -1.754 56.366 58.100 0.033 0.000 1.081 102 Y CB 1.317 39.800 38.460 0.039 0.000 1.297 102 Y HN 0.573 nan 8.280 nan 0.000 0.484 103 T N 0.814 115.285 114.554 -0.139 0.000 3.315 103 T HA 0.466 4.817 4.350 0.002 0.000 0.275 103 T C -2.737 171.786 174.700 -0.296 0.000 1.598 103 T CA -1.735 60.229 62.100 -0.226 0.000 1.368 103 T CB -0.285 68.533 68.868 -0.083 0.000 1.079 103 T HN 0.565 nan 8.240 nan 0.000 0.703 104 P HA 0.364 nan 4.420 nan 0.000 0.276 104 P C -0.128 177.052 177.300 -0.199 0.000 1.261 104 P CA 0.096 62.981 63.100 -0.359 0.000 0.800 104 P CB 0.841 32.222 31.700 -0.531 0.000 1.066 105 D N -1.752 118.586 120.400 -0.104 0.000 3.324 105 D HA -0.249 4.392 4.640 0.002 0.000 0.183 105 D C 1.334 177.599 176.300 -0.058 0.000 1.646 105 D CA 2.446 56.406 54.000 -0.066 0.000 2.139 105 D CB -2.004 38.755 40.800 -0.067 0.000 1.346 105 D HN 0.304 nan 8.370 nan 0.000 0.405 106 V N -0.821 119.048 119.914 -0.076 0.000 2.626 106 V HA -0.059 4.062 4.120 0.002 0.000 0.252 106 V C 1.979 178.045 176.094 -0.046 0.000 1.067 106 V CA 1.988 64.254 62.300 -0.057 0.000 1.081 106 V CB -0.762 31.023 31.823 -0.064 0.000 0.686 106 V HN 0.448 nan 8.190 nan 0.000 0.468 107 L N -2.227 118.968 121.223 -0.048 0.000 2.638 107 L HA 0.399 4.740 4.340 0.002 0.000 0.232 107 L C 2.040 178.895 176.870 -0.025 0.000 1.099 107 L CA 1.212 56.031 54.840 -0.036 0.000 0.883 107 L CB -1.691 40.347 42.059 -0.035 0.000 1.136 107 L HN 0.030 nan 8.230 nan 0.000 0.492 108 T N 1.260 115.800 114.554 -0.024 0.000 2.592 108 T HA -0.233 4.118 4.350 0.002 0.000 0.267 108 T C 1.341 176.032 174.700 -0.015 0.000 1.060 108 T CA 2.446 64.538 62.100 -0.014 0.000 1.167 108 T CB -0.424 68.436 68.868 -0.013 0.000 0.863 108 T HN 0.576 nan 8.240 nan 0.000 0.431 109 D N 0.976 121.366 120.400 -0.016 0.000 2.095 109 D HA -0.102 4.539 4.640 0.002 0.000 0.192 109 D C 2.269 178.559 176.300 -0.017 0.000 0.990 109 D CA 1.595 55.586 54.000 -0.014 0.000 0.836 109 D CB -1.065 39.729 40.800 -0.011 0.000 0.979 109 D HN 0.314 nan 8.370 nan 0.000 0.447 110 T N 1.022 115.564 114.554 -0.019 0.000 2.721 110 T HA -0.153 4.198 4.350 0.002 0.000 0.268 110 T C 2.063 176.749 174.700 -0.023 0.000 1.038 110 T CA 1.998 64.085 62.100 -0.022 0.000 1.145 110 T CB -0.569 68.281 68.868 -0.030 0.000 0.858 110 T HN 0.212 nan 8.240 nan 0.000 0.459 111 T N 1.803 116.345 114.554 -0.020 0.000 2.746 111 T HA -0.027 4.324 4.350 0.002 0.000 0.267 111 T C 2.398 177.084 174.700 -0.023 0.000 1.039 111 T CA 1.151 63.243 62.100 -0.014 0.000 1.142 111 T CB -0.530 68.335 68.868 -0.004 0.000 0.866 111 T HN 0.473 nan 8.240 nan 0.000 0.444 112 A N 1.128 123.931 122.820 -0.028 0.000 2.019 112 A HA -0.118 4.203 4.320 0.002 0.000 0.219 112 A C 2.194 179.752 177.584 -0.044 0.000 1.164 112 A CA 1.773 53.785 52.037 -0.042 0.000 0.644 112 A CB -0.517 18.457 19.000 -0.044 0.000 0.805 112 A HN 0.624 nan 8.150 nan 0.000 0.449 113 E N -0.544 119.638 120.200 -0.030 0.000 2.047 113 E HA -0.172 4.179 4.350 0.002 0.000 0.191 113 E C 1.927 178.508 176.600 -0.033 0.000 0.987 113 E CA 1.181 57.566 56.400 -0.025 0.000 0.799 113 E CB -0.204 29.488 29.700 -0.014 0.000 0.752 113 E HN 0.452 nan 8.360 nan 0.000 0.449 114 L N 1.076 122.280 121.223 -0.030 0.000 2.012 114 L HA -0.179 4.162 4.340 0.002 0.000 0.210 114 L C 2.336 179.181 176.870 -0.042 0.000 1.073 114 L CA 2.283 57.105 54.840 -0.030 0.000 0.748 114 L CB -0.711 41.336 42.059 -0.019 0.000 0.891 114 L HN 0.206 nan 8.230 nan 0.000 0.431 115 A N -1.001 121.790 122.820 -0.048 0.000 1.884 115 A HA -0.237 4.084 4.320 0.002 0.000 0.219 115 A C 2.249 179.780 177.584 -0.089 0.000 1.197 115 A CA 2.562 54.559 52.037 -0.066 0.000 0.637 115 A CB -1.339 17.619 19.000 -0.070 0.000 0.827 115 A HN 0.341 nan 8.150 nan 0.000 0.450 116 V N -0.150 119.701 119.914 -0.105 0.000 2.407 116 V HA -0.218 3.903 4.120 0.002 0.000 0.248 116 V C 2.743 178.761 176.094 -0.127 0.000 1.055 116 V CA 2.230 64.434 62.300 -0.160 0.000 1.049 116 V CB -0.870 30.845 31.823 -0.180 0.000 0.662 116 V HN 0.567 nan 8.190 nan 0.000 0.455 117 S N 0.163 115.819 115.700 -0.074 0.000 2.368 117 S HA -0.177 4.294 4.470 0.002 0.000 0.225 117 S C 1.894 176.465 174.600 -0.047 0.000 1.030 117 S CA 1.682 59.853 58.200 -0.048 0.000 0.999 117 S CB -0.414 62.768 63.200 -0.030 0.000 0.844 117 S HN 0.443 nan 8.310 nan 0.000 0.459 118 L N 1.744 122.938 121.223 -0.049 0.000 2.046 118 L HA 0.058 4.399 4.340 0.002 0.000 0.208 118 L C 2.049 178.898 176.870 -0.034 0.000 1.077 118 L CA 1.418 56.235 54.840 -0.039 0.000 0.747 118 L CB -0.670 41.363 42.059 -0.043 0.000 0.896 118 L HN 0.340 nan 8.230 nan 0.000 0.432 119 L N -1.540 119.651 121.223 -0.053 0.000 2.046 119 L HA -0.209 4.132 4.340 0.002 0.000 0.208 119 L C 2.336 179.196 176.870 -0.017 0.000 1.077 119 L CA 1.452 56.275 54.840 -0.029 0.000 0.747 119 L CB -0.151 41.851 42.059 -0.096 0.000 0.896 119 L HN 0.289 nan 8.230 nan 0.000 0.432 120 L N -1.040 120.141 121.223 -0.070 0.000 2.072 120 L HA -0.174 4.167 4.340 0.002 0.000 0.205 120 L C 2.512 179.375 176.870 -0.011 0.000 1.079 120 L CA 1.542 56.355 54.840 -0.044 0.000 0.752 120 L CB -0.859 41.166 42.059 -0.056 0.000 0.906 120 L HN 0.218 nan 8.230 nan 0.000 0.436 121 T N -0.881 113.662 114.554 -0.019 0.000 2.788 121 T HA -0.173 4.178 4.350 0.002 0.000 0.268 121 T C 1.873 176.564 174.700 -0.016 0.000 1.044 121 T CA 1.948 64.035 62.100 -0.021 0.000 1.139 121 T CB -0.131 68.723 68.868 -0.023 0.000 0.867 121 T HN 0.376 nan 8.240 nan 0.000 0.454 122 T N 1.487 116.043 114.554 0.003 0.000 2.668 122 T HA -0.113 4.238 4.350 0.002 0.000 0.258 122 T C 2.439 177.159 174.700 0.035 0.000 1.051 122 T CA 1.516 63.626 62.100 0.017 0.000 1.155 122 T CB -0.744 68.144 68.868 0.033 0.000 0.864 122 T HN 0.737 nan 8.240 nan 0.000 0.413 123 C N 1.921 121.273 119.300 0.087 0.000 2.432 123 C HA 0.150 4.611 4.460 0.002 0.000 0.280 123 C C 2.267 177.294 174.990 0.061 0.000 1.353 123 C CA 0.119 59.216 59.018 0.130 0.000 1.766 123 C CB -1.093 26.840 27.740 0.321 0.000 1.924 123 C HN 0.199 nan 8.230 nan 0.000 0.509 124 R N 0.760 121.272 120.500 0.021 0.000 2.317 124 R HA 0.170 4.511 4.340 0.002 0.000 0.208 124 R C 0.881 177.129 176.300 -0.086 0.000 0.914 124 R CA -0.017 56.065 56.100 -0.030 0.000 1.060 124 R CB -0.823 29.464 30.300 -0.021 0.000 1.015 124 R HN 0.701 nan 8.270 nan 0.000 0.498 125 R N 0.156 120.611 120.500 -0.074 0.000 3.525 125 R HA -0.182 4.159 4.340 0.002 0.000 0.276 125 R C 0.629 176.848 176.300 -0.134 0.000 1.116 125 R CA 0.199 56.234 56.100 -0.108 0.000 0.745 125 R CB -2.183 28.025 30.300 -0.153 0.000 1.185 125 R HN 0.029 nan 8.270 nan 0.000 0.454 126 L N 0.176 121.336 121.223 -0.104 0.000 2.012 126 L HA -0.124 4.217 4.340 0.002 0.000 0.210 126 L C -0.455 176.352 176.870 -0.105 0.000 1.073 126 L CA 2.220 56.994 54.840 -0.111 0.000 0.748 126 L CB -1.061 40.953 42.059 -0.075 0.000 0.891 126 L HN 0.152 nan 8.230 nan 0.000 0.431 127 P HA -0.185 nan 4.420 nan 0.000 0.216 127 P C 1.449 178.704 177.300 -0.075 0.000 1.153 127 P CA 1.338 64.402 63.100 -0.060 0.000 0.858 127 P CB 0.038 31.715 31.700 -0.039 0.000 0.789 128 E N -0.679 119.463 120.200 -0.098 0.000 2.110 128 E HA -0.155 4.196 4.350 0.002 0.000 0.193 128 E C 2.089 178.588 176.600 -0.168 0.000 0.988 128 E CA 1.205 57.537 56.400 -0.113 0.000 0.804 128 E CB -0.530 29.088 29.700 -0.137 0.000 0.745 128 E HN 0.152 nan 8.360 nan 0.000 0.458 129 A N 1.041 123.720 122.820 -0.235 0.000 1.873 129 A HA -0.161 4.160 4.320 0.002 0.000 0.215 129 A C 2.167 179.621 177.584 -0.217 0.000 1.186 129 A CA 1.015 52.857 52.037 -0.326 0.000 0.616 129 A CB -0.550 18.235 19.000 -0.358 0.000 0.823 129 A HN 0.138 nan 8.150 nan 0.000 0.442 130 I N -0.545 119.940 120.570 -0.141 0.000 2.208 130 I HA -0.256 3.915 4.170 0.002 0.000 0.245 130 I C 2.574 178.669 176.117 -0.035 0.000 1.097 130 I CA 1.836 63.087 61.300 -0.081 0.000 1.363 130 I CB -0.258 37.710 38.000 -0.053 0.000 1.051 130 I HN 0.392 nan 8.210 nan 0.000 0.413 131 E N 1.164 121.346 120.200 -0.030 0.000 2.110 131 E HA -0.232 4.119 4.350 0.002 0.000 0.193 131 E C 2.009 178.639 176.600 0.050 0.000 0.988 131 E CA 1.393 57.799 56.400 0.010 0.000 0.804 131 E CB -0.082 29.622 29.700 0.006 0.000 0.745 131 E HN 0.284 nan 8.360 nan 0.000 0.458 132 E N -0.247 119.984 120.200 0.051 0.000 2.204 132 E HA -0.084 4.267 4.350 0.002 0.000 0.194 132 E C 2.079 178.815 176.600 0.227 0.000 0.989 132 E CA 0.746 57.247 56.400 0.167 0.000 0.824 132 E CB -0.018 29.831 29.700 0.248 0.000 0.756 132 E HN 0.213 nan 8.360 nan 0.000 0.477 133 V N 1.063 121.063 119.914 0.143 0.000 2.488 133 V HA -0.185 3.936 4.120 0.002 0.000 0.246 133 V C 2.136 178.351 176.094 0.202 0.000 1.046 133 V CA 1.471 63.910 62.300 0.232 0.000 1.053 133 V CB -0.184 31.705 31.823 0.110 0.000 0.679 133 V HN 0.178 nan 8.190 nan 0.000 0.458 134 K N 1.366 121.841 120.400 0.125 0.000 2.044 134 K HA -0.066 4.255 4.320 0.002 0.000 0.204 134 K C 1.402 178.060 176.600 0.097 0.000 1.049 134 K CA 1.359 57.706 56.287 0.099 0.000 0.945 134 K CB -0.313 32.226 32.500 0.065 0.000 0.724 134 K HN 0.611 nan 8.250 nan 0.000 0.440 135 N N 0.452 119.211 118.700 0.098 0.000 2.416 135 N HA 0.021 4.762 4.740 0.002 0.000 0.215 135 N C 0.632 176.204 175.510 0.103 0.000 1.208 135 N CA 0.663 53.765 53.050 0.087 0.000 0.834 135 N CB -0.029 38.504 38.487 0.077 0.000 1.072 135 N HN 0.269 nan 8.380 nan 0.000 0.472 136 G N -1.484 107.390 108.800 0.124 0.000 2.244 136 G HA2 -0.327 3.634 3.960 0.002 0.000 0.274 136 G HA3 -0.327 3.634 3.960 0.002 0.000 0.274 136 G C 1.032 176.015 174.900 0.139 0.000 1.002 136 G CA 0.515 45.688 45.100 0.122 0.000 0.740 136 G HN 0.682 nan 8.290 nan 0.000 0.516 137 G N -0.591 108.321 108.800 0.186 0.000 2.408 137 G HA2 -0.000 3.961 3.960 0.002 0.000 0.217 137 G HA3 -0.000 3.961 3.960 0.002 0.000 0.217 137 G C 0.834 175.871 174.900 0.228 0.000 1.150 137 G CA 0.697 45.913 45.100 0.194 0.000 0.776 137 G HN 0.603 nan 8.290 nan 0.000 0.542 138 W N 2.940 124.315 121.300 0.127 0.000 2.264 138 W HA 0.339 5.000 4.660 0.001 0.000 0.331 138 W C 1.280 177.762 176.519 -0.063 0.000 1.364 138 W CA 0.188 57.582 57.345 0.081 0.000 1.253 138 W CB 0.767 30.384 29.460 0.262 0.000 1.215 138 W HN 0.041 nan 8.180 nan 0.000 0.561 139 T N 0.782 115.301 114.554 -0.060 0.000 2.964 139 T HA 0.342 4.693 4.350 0.002 0.000 0.250 139 T C 0.435 174.962 174.700 -0.289 0.000 0.982 139 T CA 0.533 62.498 62.100 -0.224 0.000 0.959 139 T CB 0.232 68.994 68.868 -0.176 0.000 1.141 139 T HN 0.425 nan 8.240 nan 0.000 0.494 140 S N -1.331 114.287 115.700 -0.137 0.000 2.683 140 S HA 0.382 4.853 4.470 0.002 0.000 0.264 140 S C -2.421 172.426 174.600 0.411 0.000 1.066 140 S CA -1.024 57.204 58.200 0.045 0.000 0.846 140 S CB -0.064 63.147 63.200 0.017 0.000 1.114 140 S HN 0.460 nan 8.310 nan 0.000 0.476 141 W N 2.742 124.208 121.300 0.277 0.000 2.251 141 W HA 0.538 5.198 4.660 0.001 0.000 0.327 141 W C -0.255 176.389 176.519 0.209 0.000 1.361 141 W CA 0.504 58.040 57.345 0.318 0.000 1.234 141 W CB 0.315 29.907 29.460 0.220 0.000 1.212 141 W HN 0.546 nan 8.180 nan 0.000 0.557 142 K N 7.762 127.993 120.400 -0.282 0.000 2.507 142 K HA 0.171 4.492 4.320 0.002 0.000 0.251 142 K C -1.646 174.540 176.600 -0.689 0.000 0.943 142 K CA -1.541 54.572 56.287 -0.290 0.000 0.794 142 K CB 2.588 35.015 32.500 -0.122 0.000 1.188 142 K HN 0.240 nan 8.250 nan 0.000 0.428 143 P HA -0.135 nan 4.420 nan 0.000 0.218 143 P C 0.641 177.821 177.300 -0.200 0.000 1.149 143 P CA 1.282 64.136 63.100 -0.410 0.000 0.817 143 P CB 0.323 31.999 31.700 -0.039 0.000 0.785 144 L N -4.101 117.062 121.223 -0.099 0.000 2.640 144 L HA 0.320 4.661 4.340 0.002 0.000 0.230 144 L C 0.978 177.861 176.870 0.020 0.000 1.123 144 L CA -0.603 54.214 54.840 -0.039 0.000 0.900 144 L CB -0.492 41.561 42.059 -0.010 0.000 1.146 144 L HN -0.075 nan 8.230 nan 0.000 0.484 145 W N 2.026 123.195 121.300 -0.219 0.000 2.311 145 W HA 0.396 5.057 4.660 0.001 0.000 0.310 145 W C 0.662 177.056 176.519 -0.208 0.000 1.274 145 W CA -0.884 56.346 57.345 -0.192 0.000 1.215 145 W CB 0.588 29.936 29.460 -0.187 0.000 1.227 145 W HN -0.016 nan 8.180 nan 0.000 0.523 146 L N 5.103 126.046 121.223 -0.467 0.000 3.865 146 L HA -0.317 4.024 4.340 0.002 0.000 0.408 146 L C -0.003 176.661 176.870 -0.343 0.000 1.209 146 L CA -0.091 54.421 54.840 -0.548 0.000 0.940 146 L CB -2.298 39.222 42.059 -0.899 0.000 1.971 146 L HN 0.383 nan 8.230 nan 0.000 0.899 147 C N 0.304 119.451 119.300 -0.255 0.000 2.452 147 C HA 0.715 5.176 4.460 0.002 0.000 0.379 147 C C 1.354 176.165 174.990 -0.297 0.000 1.275 147 C CA 0.308 59.183 59.018 -0.238 0.000 2.056 147 C CB 0.481 28.099 27.740 -0.203 0.000 2.506 147 C HN 0.629 nan 8.230 nan 0.000 0.560 148 G N 0.895 109.520 108.800 -0.293 0.000 3.211 148 G HA2 0.671 4.632 3.960 0.002 0.000 0.262 148 G HA3 0.671 4.632 3.960 0.002 0.000 0.262 148 G C -1.919 172.724 174.900 -0.427 0.000 1.352 148 G CA -0.313 44.572 45.100 -0.358 0.000 1.004 148 G HN 0.597 nan 8.290 nan 0.000 0.559 149 Y N -0.267 120.035 120.300 0.003 0.000 2.335 149 Y HA 0.599 5.150 4.550 0.002 0.000 0.338 149 Y C 0.902 176.899 175.900 0.161 0.000 0.977 149 Y CA -0.289 57.830 58.100 0.030 0.000 1.114 149 Y CB 1.925 40.348 38.460 -0.062 0.000 1.182 149 Y HN 0.704 nan 8.280 nan 0.000 0.463 150 G N 1.607 110.597 108.800 0.317 0.000 2.671 150 G HA2 0.422 4.383 3.960 0.002 0.000 0.275 150 G HA3 0.422 4.383 3.960 0.002 0.000 0.275 150 G C 0.280 175.411 174.900 0.384 0.000 1.368 150 G CA -0.787 44.503 45.100 0.316 0.000 1.044 150 G HN 0.701 nan 8.290 nan 0.000 0.543 151 L N -0.215 121.072 121.223 0.106 0.000 2.477 151 L HA 0.129 4.470 4.340 0.002 0.000 0.220 151 L C 1.143 178.041 176.870 0.046 0.000 1.106 151 L CA 0.184 54.985 54.840 -0.065 0.000 0.851 151 L CB -0.216 41.668 42.059 -0.291 0.000 0.994 151 L HN 0.323 nan 8.230 nan 0.000 0.462 152 T N 1.941 116.552 114.554 0.094 0.000 2.750 152 T HA -0.086 4.265 4.350 0.002 0.000 0.277 152 T C 0.577 175.313 174.700 0.061 0.000 0.996 152 T CA 0.253 62.399 62.100 0.076 0.000 1.195 152 T CB 0.027 68.941 68.868 0.076 0.000 0.963 152 T HN 0.356 nan 8.240 nan 0.000 0.516 153 Q N 0.472 120.292 119.800 0.034 0.000 2.435 153 Q HA -0.212 4.129 4.340 0.002 0.000 0.286 153 Q C 0.520 176.529 176.000 0.014 0.000 1.229 153 Q CA 0.705 56.518 55.803 0.017 0.000 0.884 153 Q CB -1.844 26.911 28.738 0.028 0.000 1.245 153 Q HN 0.894 nan 8.270 nan 0.000 0.488 154 S N -1.739 113.965 115.700 0.007 0.000 2.738 154 S HA 0.692 5.163 4.470 0.002 0.000 0.284 154 S C 0.208 174.784 174.600 -0.040 0.000 1.146 154 S CA -0.655 57.572 58.200 0.045 0.000 0.997 154 S CB 2.100 65.422 63.200 0.204 0.000 1.081 154 S HN 0.104 nan 8.310 nan 0.000 0.553 155 T N 1.234 115.796 114.554 0.014 0.000 2.770 155 T HA 0.574 4.925 4.350 0.002 0.000 0.283 155 T C -0.967 173.747 174.700 0.024 0.000 0.988 155 T CA -0.490 61.587 62.100 -0.037 0.000 0.957 155 T CB 1.049 69.911 68.868 -0.009 0.000 0.930 155 T HN 0.514 nan 8.240 nan 0.000 0.443 156 V N 2.993 122.853 119.914 -0.091 0.000 2.409 156 V HA 0.701 4.822 4.120 0.002 0.000 0.291 156 V C 0.625 176.808 176.094 0.148 0.000 1.020 156 V CA -0.784 61.538 62.300 0.037 0.000 0.848 156 V CB 1.763 33.541 31.823 -0.075 0.000 0.990 156 V HN 1.013 nan 8.190 nan 0.000 0.430 157 G N 5.317 114.219 108.800 0.169 0.000 2.335 157 G HA2 0.690 4.651 3.960 0.002 0.000 0.314 157 G HA3 0.690 4.651 3.960 0.002 0.000 0.314 157 G C -0.707 174.309 174.900 0.193 0.000 1.129 157 G CA -0.429 44.779 45.100 0.180 0.000 0.912 157 G HN 0.632 nan 8.290 nan 0.000 0.443 158 I N 3.031 123.727 120.570 0.210 0.000 2.339 158 I HA 0.285 4.456 4.170 0.002 0.000 0.290 158 I C -0.110 176.113 176.117 0.178 0.000 0.994 158 I CA -0.573 60.826 61.300 0.164 0.000 1.191 158 I CB 1.902 39.972 38.000 0.117 0.000 1.343 158 I HN 0.243 nan 8.210 nan 0.000 0.458 159 I N 6.257 126.907 120.570 0.135 0.000 2.287 159 I HA 0.340 4.511 4.170 0.002 0.000 0.290 159 I C 0.657 176.832 176.117 0.095 0.000 1.069 159 I CA -0.071 61.302 61.300 0.121 0.000 1.237 159 I CB 0.716 38.772 38.000 0.093 0.000 1.418 159 I HN 0.927 nan 8.210 nan 0.000 0.481 160 G N 5.603 114.481 108.800 0.129 0.000 2.970 160 G HA2 -0.187 3.774 3.960 0.002 0.000 0.249 160 G HA3 -0.187 3.774 3.960 0.002 0.000 0.249 160 G C -0.645 174.301 174.900 0.078 0.000 1.113 160 G CA -0.894 44.266 45.100 0.100 0.000 1.119 160 G HN 0.494 nan 8.290 nan 0.000 0.552 161 L N 2.265 123.545 121.223 0.096 0.000 2.391 161 L HA 0.617 4.958 4.340 0.002 0.000 0.249 161 L C 1.107 177.978 176.870 0.001 0.000 1.308 161 L CA 1.052 55.899 54.840 0.010 0.000 1.209 161 L CB -0.328 41.679 42.059 -0.086 0.000 1.401 161 L HN 0.580 nan 8.230 nan 0.000 0.416 162 G N 0.924 109.732 108.800 0.013 0.000 3.135 162 G HA2 0.280 4.241 3.960 0.002 0.000 0.159 162 G HA3 0.280 4.241 3.960 0.002 0.000 0.159 162 G C 0.708 175.615 174.900 0.012 0.000 1.244 162 G CA -0.485 44.626 45.100 0.019 0.000 0.965 162 G HN 0.206 nan 8.290 nan 0.000 0.599 163 R N -0.627 119.885 120.500 0.019 0.000 2.292 163 R HA -0.122 4.219 4.340 0.002 0.000 0.216 163 R C 2.537 178.837 176.300 0.000 0.000 1.071 163 R CA 1.773 57.880 56.100 0.013 0.000 0.838 163 R CB -1.243 29.068 30.300 0.017 0.000 0.800 163 R HN 0.546 nan 8.270 nan 0.000 0.434 164 I N 0.137 120.706 120.570 -0.001 0.000 2.143 164 I HA -0.325 3.846 4.170 0.002 0.000 0.245 164 I C 2.508 178.603 176.117 -0.036 0.000 1.068 164 I CA 1.785 63.076 61.300 -0.014 0.000 1.326 164 I CB -1.118 36.879 38.000 -0.006 0.000 1.028 164 I HN 0.478 nan 8.210 nan 0.000 0.412 165 G N 0.207 108.987 108.800 -0.034 0.000 2.679 165 G HA2 -0.349 3.612 3.960 0.002 0.000 0.217 165 G HA3 -0.349 3.612 3.960 0.002 0.000 0.217 165 G C 1.423 176.246 174.900 -0.129 0.000 1.267 165 G CA 1.101 46.162 45.100 -0.066 0.000 0.799 165 G HN 0.432 nan 8.290 nan 0.000 0.606 166 Q N 0.212 119.954 119.800 -0.096 0.000 2.268 166 Q HA -0.193 4.148 4.340 0.002 0.000 0.213 166 Q C 2.855 178.782 176.000 -0.122 0.000 0.995 166 Q CA 1.622 57.370 55.803 -0.091 0.000 0.901 166 Q CB -0.326 28.474 28.738 0.104 0.000 0.921 166 Q HN 0.536 nan 8.270 nan 0.000 0.421 167 A N 0.150 122.926 122.820 -0.074 0.000 1.968 167 A HA -0.120 4.201 4.320 0.002 0.000 0.217 167 A C 1.933 179.448 177.584 -0.115 0.000 1.169 167 A CA 0.883 52.887 52.037 -0.055 0.000 0.638 167 A CB -0.358 18.624 19.000 -0.029 0.000 0.812 167 A HN 0.316 nan 8.150 nan 0.000 0.446 168 I N -0.305 120.171 120.570 -0.157 0.000 2.133 168 I HA -0.256 3.915 4.170 0.002 0.000 0.238 168 I C 3.044 179.004 176.117 -0.261 0.000 1.074 168 I CA 1.053 62.252 61.300 -0.169 0.000 1.342 168 I CB -0.500 37.417 38.000 -0.139 0.000 1.053 168 I HN 0.345 nan 8.210 nan 0.000 0.404 169 A N 0.854 123.381 122.820 -0.489 0.000 1.903 169 A HA -0.313 4.008 4.320 0.002 0.000 0.219 169 A C 2.415 179.542 177.584 -0.761 0.000 1.191 169 A CA 2.293 53.800 52.037 -0.883 0.000 0.638 169 A CB -0.867 17.077 19.000 -1.761 0.000 0.823 169 A HN 0.380 nan 8.150 nan 0.000 0.451 170 R N -0.549 119.559 120.500 -0.653 0.000 2.096 170 R HA -0.181 4.160 4.340 0.002 0.000 0.240 170 R C 2.382 178.698 176.300 0.027 0.000 1.139 170 R CA 2.001 58.059 56.100 -0.070 0.000 0.952 170 R CB -0.236 30.138 30.300 0.124 0.000 0.854 170 R HN 0.561 nan 8.270 nan 0.000 0.436 171 R N -0.217 120.281 120.500 -0.003 0.000 2.148 171 R HA -0.016 4.325 4.340 0.002 0.000 0.223 171 R C 2.186 178.603 176.300 0.195 0.000 1.088 171 R CA 0.990 57.147 56.100 0.096 0.000 0.985 171 R CB -0.039 30.285 30.300 0.040 0.000 0.880 171 R HN 0.286 nan 8.270 nan 0.000 0.451 172 L N 0.241 121.511 121.223 0.077 0.000 2.307 172 L HA 0.004 4.345 4.340 0.002 0.000 0.211 172 L C 2.385 179.467 176.870 0.353 0.000 1.099 172 L CA 0.592 55.479 54.840 0.078 0.000 0.816 172 L CB -0.243 41.795 42.059 -0.035 0.000 0.952 172 L HN 0.082 nan 8.230 nan 0.000 0.455 173 K N 1.012 121.650 120.400 0.395 0.000 2.059 173 K HA -0.198 4.123 4.320 0.002 0.000 0.212 173 K C -0.533 176.249 176.600 0.302 0.000 1.050 173 K CA 1.906 58.461 56.287 0.446 0.000 0.927 173 K CB -0.726 31.987 32.500 0.354 0.000 0.714 173 K HN 0.228 nan 8.250 nan 0.000 0.447 174 P HA -0.106 nan 4.420 nan 0.000 0.229 174 P C 0.599 177.936 177.300 0.061 0.000 1.160 174 P CA 0.888 64.059 63.100 0.120 0.000 0.777 174 P CB -0.065 31.655 31.700 0.034 0.000 0.814 175 F N 0.600 120.556 119.950 0.010 0.000 2.722 175 F HA 0.188 4.716 4.527 0.001 0.000 0.298 175 F C 1.975 177.759 175.800 -0.027 0.000 1.175 175 F CA 1.365 59.352 58.000 -0.023 0.000 1.462 175 F CB -0.908 38.053 39.000 -0.065 0.000 1.111 175 F HN 0.124 nan 8.300 nan 0.000 0.592 176 G N -0.827 108.052 108.800 0.131 0.000 2.195 176 G HA2 -0.253 3.708 3.960 0.002 0.000 0.224 176 G HA3 -0.253 3.708 3.960 0.002 0.000 0.224 176 G C 0.175 175.092 174.900 0.028 0.000 0.990 176 G CA -0.134 45.008 45.100 0.070 0.000 0.639 176 G HN 0.077 nan 8.290 nan 0.000 0.514 177 V N 1.211 121.115 119.914 -0.016 0.000 2.644 177 V HA 0.057 4.178 4.120 0.002 0.000 0.303 177 V C 1.443 177.450 176.094 -0.146 0.000 1.058 177 V CA 2.031 64.216 62.300 -0.193 0.000 1.228 177 V CB 1.268 32.775 31.823 -0.528 0.000 0.861 177 V HN 0.583 nan 8.190 nan 0.000 0.484 178 Q N 3.677 123.405 119.800 -0.120 0.000 2.219 178 Q HA 0.229 4.570 4.340 0.002 0.000 0.209 178 Q C 0.142 176.107 176.000 -0.059 0.000 0.854 178 Q CA -0.052 55.723 55.803 -0.046 0.000 0.960 178 Q CB 0.353 29.086 28.738 -0.007 0.000 1.116 178 Q HN 0.607 nan 8.270 nan 0.000 0.500 179 R N 0.021 120.410 120.500 -0.186 0.000 2.542 179 R HA 0.281 4.622 4.340 0.002 0.000 0.284 179 R C -2.005 174.140 176.300 -0.258 0.000 1.167 179 R CA -0.334 55.693 56.100 -0.122 0.000 1.000 179 R CB 0.887 31.155 30.300 -0.054 0.000 1.229 179 R HN 0.015 nan 8.270 nan 0.000 0.416 180 F N 3.896 123.905 119.950 0.098 0.000 2.493 180 F HA 0.585 5.113 4.527 0.002 0.000 0.329 180 F C 0.021 175.912 175.800 0.151 0.000 1.126 180 F CA -0.504 57.562 58.000 0.110 0.000 0.937 180 F CB 1.473 40.547 39.000 0.123 0.000 1.146 180 F HN 0.182 nan 8.300 nan 0.000 0.442 181 L N 3.881 125.322 121.223 0.362 0.000 2.327 181 L HA 0.657 4.998 4.340 0.002 0.000 0.258 181 L C -1.415 175.670 176.870 0.358 0.000 1.024 181 L CA -1.336 53.676 54.840 0.288 0.000 0.825 181 L CB 2.657 44.793 42.059 0.129 0.000 1.386 181 L HN 0.596 nan 8.230 nan 0.000 0.417 182 Y N -1.543 118.820 120.300 0.105 0.000 2.581 182 Y HA 0.752 5.304 4.550 0.002 0.000 0.337 182 Y C -0.947 174.971 175.900 0.030 0.000 1.108 182 Y CA -0.938 57.220 58.100 0.097 0.000 1.033 182 Y CB 1.789 40.331 38.460 0.137 0.000 1.318 182 Y HN 0.434 nan 8.280 nan 0.000 0.459 183 T N 0.917 115.484 114.554 0.022 0.000 2.930 183 T HA 0.896 5.247 4.350 0.002 0.000 0.290 183 T C -0.246 174.545 174.700 0.151 0.000 1.052 183 T CA 0.129 62.151 62.100 -0.132 0.000 1.017 183 T CB 1.401 70.227 68.868 -0.071 0.000 1.137 183 T HN 1.577 nan 8.240 nan 0.000 0.511 184 G N 1.212 110.136 108.800 0.207 0.000 2.356 184 G HA2 0.247 4.208 3.960 0.002 0.000 0.281 184 G HA3 0.247 4.208 3.960 0.002 0.000 0.281 184 G C -0.141 174.933 174.900 0.289 0.000 1.246 184 G CA -0.551 44.720 45.100 0.285 0.000 0.889 184 G HN 0.596 nan 8.290 nan 0.000 0.486 185 R N -0.136 120.496 120.500 0.219 0.000 2.206 185 R HA 0.264 4.605 4.340 0.002 0.000 0.198 185 R C 0.691 177.044 176.300 0.089 0.000 0.986 185 R CA 1.090 57.278 56.100 0.146 0.000 1.029 185 R CB 0.209 30.560 30.300 0.085 0.000 0.966 185 R HN 0.673 nan 8.270 nan 0.000 0.487 186 Q N -0.207 119.616 119.800 0.039 0.000 2.522 186 Q HA 0.446 4.787 4.340 0.002 0.000 0.285 186 Q C -3.086 172.775 176.000 -0.232 0.000 0.982 186 Q CA -2.307 53.375 55.803 -0.201 0.000 0.805 186 Q CB 1.706 30.383 28.738 -0.102 0.000 1.457 186 Q HN -0.253 nan 8.270 nan 0.000 0.394 187 P HA 0.152 nan 4.420 nan 0.000 0.269 187 P C -1.023 176.312 177.300 0.059 0.000 1.209 187 P CA -0.289 62.728 63.100 -0.138 0.000 0.776 187 P CB 0.426 31.981 31.700 -0.242 0.000 0.876 188 R N 3.462 124.059 120.500 0.161 0.000 2.738 188 R HA 0.214 4.555 4.340 0.002 0.000 0.280 188 R C -2.001 174.289 176.300 -0.017 0.000 1.456 188 R CA -1.337 54.778 56.100 0.025 0.000 1.612 188 R CB 0.452 30.745 30.300 -0.011 0.000 1.286 188 R HN 0.374 nan 8.270 nan 0.000 0.660 189 P HA -0.310 nan 4.420 nan 0.000 0.212 189 P C 1.072 178.352 177.300 -0.033 0.000 1.128 189 P CA 1.348 64.454 63.100 0.010 0.000 0.961 189 P CB 0.261 31.968 31.700 0.011 0.000 0.782 190 E N -0.453 119.723 120.200 -0.039 0.000 2.136 190 E HA -0.269 4.082 4.350 0.002 0.000 0.208 190 E C 1.817 178.359 176.600 -0.098 0.000 1.035 190 E CA 1.826 58.190 56.400 -0.059 0.000 0.838 190 E CB -0.597 29.075 29.700 -0.047 0.000 0.748 190 E HN 0.434 nan 8.360 nan 0.000 0.459 191 E N 0.425 120.567 120.200 -0.097 0.000 2.014 191 E HA 0.007 4.358 4.350 0.002 0.000 0.190 191 E C 2.044 178.540 176.600 -0.175 0.000 0.980 191 E CA 1.064 57.388 56.400 -0.127 0.000 0.807 191 E CB -0.625 29.032 29.700 -0.072 0.000 0.770 191 E HN 0.266 nan 8.360 nan 0.000 0.451 192 A N 1.485 124.221 122.820 -0.140 0.000 1.985 192 A HA -0.309 4.012 4.320 0.002 0.000 0.223 192 A C 2.396 179.929 177.584 -0.085 0.000 1.189 192 A CA 2.528 54.502 52.037 -0.105 0.000 0.658 192 A CB -1.217 17.712 19.000 -0.118 0.000 0.820 192 A HN 0.294 nan 8.150 nan 0.000 0.464 193 A N -0.719 122.032 122.820 -0.115 0.000 1.948 193 A HA -0.261 4.060 4.320 0.002 0.000 0.220 193 A C 2.005 179.448 177.584 -0.235 0.000 1.177 193 A CA 2.003 53.970 52.037 -0.117 0.000 0.636 193 A CB -0.621 18.321 19.000 -0.096 0.000 0.815 193 A HN 0.726 nan 8.150 nan 0.000 0.449 194 E N -1.293 118.620 120.200 -0.478 0.000 2.130 194 E HA -0.208 4.143 4.350 0.002 0.000 0.196 194 E C 0.805 176.936 176.600 -0.781 0.000 0.998 194 E CA 1.578 57.522 56.400 -0.759 0.000 0.806 194 E CB -0.122 28.828 29.700 -1.251 0.000 0.738 194 E HN 0.730 nan 8.360 nan 0.000 0.459 195 F N -0.737 119.147 119.950 -0.110 0.000 2.682 195 F HA 0.314 4.842 4.527 0.002 0.000 0.308 195 F C 0.292 176.106 175.800 0.024 0.000 1.093 195 F CA -0.237 57.687 58.000 -0.126 0.000 1.244 195 F CB 0.384 39.105 39.000 -0.464 0.000 1.052 195 F HN -0.147 nan 8.300 nan 0.000 0.573 196 Q N 0.028 119.897 119.800 0.116 0.000 2.493 196 Q HA -0.164 4.177 4.340 0.002 0.000 0.278 196 Q C 0.280 176.423 176.000 0.238 0.000 1.198 196 Q CA 0.301 56.198 55.803 0.156 0.000 0.880 196 Q CB -1.787 27.056 28.738 0.174 0.000 1.260 196 Q HN 0.448 nan 8.270 nan 0.000 0.470 197 A N 1.383 124.349 122.820 0.243 0.000 2.462 197 A HA 0.288 4.610 4.320 0.002 0.000 0.243 197 A C 0.281 178.124 177.584 0.432 0.000 1.076 197 A CA 0.401 52.640 52.037 0.336 0.000 0.773 197 A CB 0.433 19.543 19.000 0.184 0.000 1.010 197 A HN 0.343 nan 8.150 nan 0.000 0.493 198 E N 2.483 122.968 120.200 0.476 0.000 2.155 198 E HA 0.400 4.751 4.350 0.002 0.000 0.264 198 E C -1.227 175.472 176.600 0.165 0.000 0.886 198 E CA -0.637 55.970 56.400 0.345 0.000 0.752 198 E CB 0.659 30.478 29.700 0.199 0.000 1.133 198 E HN 0.520 nan 8.360 nan 0.000 0.414 199 F N 5.797 125.671 119.950 -0.127 0.000 2.578 199 F HA 0.219 4.747 4.527 0.002 0.000 0.376 199 F C -0.489 175.137 175.800 -0.290 0.000 1.085 199 F CA 0.313 57.936 58.000 -0.628 0.000 1.260 199 F CB 0.503 39.281 39.000 -0.371 0.000 1.095 199 F HN 0.266 nan 8.300 nan 0.000 0.573 200 V N 2.145 121.413 119.914 -1.077 0.000 3.206 200 V HA 0.681 4.802 4.120 0.002 0.000 0.305 200 V C -0.539 175.075 176.094 -0.799 0.000 1.257 200 V CA -0.593 61.289 62.300 -0.697 0.000 1.057 200 V CB 1.102 32.736 31.823 -0.316 0.000 1.075 200 V HN 0.940 nan 8.190 nan 0.000 0.443 201 S N 0.129 115.568 115.700 -0.435 0.000 2.584 201 S HA 0.300 4.771 4.470 0.002 0.000 0.273 201 S C 1.078 175.571 174.600 -0.178 0.000 1.311 201 S CA 0.407 58.436 58.200 -0.286 0.000 1.034 201 S CB 0.985 64.096 63.200 -0.147 0.000 0.939 201 S HN 1.078 nan 8.310 nan 0.000 0.513 202 T N 3.438 117.936 114.554 -0.093 0.000 2.597 202 T HA -0.096 4.255 4.350 0.002 0.000 0.267 202 T C -0.901 173.810 174.700 0.018 0.000 1.053 202 T CA 2.060 64.179 62.100 0.031 0.000 1.165 202 T CB -1.945 66.987 68.868 0.105 0.000 0.863 202 T HN 0.579 nan 8.240 nan 0.000 0.427 203 P HA -0.112 nan 4.420 nan 0.000 0.216 203 P C 1.600 178.842 177.300 -0.096 0.000 1.157 203 P CA 1.124 64.185 63.100 -0.065 0.000 0.880 203 P CB -0.083 31.586 31.700 -0.052 0.000 0.791 204 E N -0.880 119.266 120.200 -0.090 0.000 2.150 204 E HA -0.131 4.220 4.350 0.002 0.000 0.193 204 E C 2.044 178.590 176.600 -0.090 0.000 0.985 204 E CA 0.709 57.054 56.400 -0.092 0.000 0.814 204 E CB -0.850 28.791 29.700 -0.100 0.000 0.752 204 E HN 0.293 nan 8.360 nan 0.000 0.466 205 L N 0.464 121.637 121.223 -0.083 0.000 2.072 205 L HA -0.050 4.291 4.340 0.002 0.000 0.205 205 L C 2.286 179.115 176.870 -0.070 0.000 1.079 205 L CA 1.424 56.236 54.840 -0.046 0.000 0.752 205 L CB -0.234 41.827 42.059 0.004 0.000 0.906 205 L HN 0.039 nan 8.230 nan 0.000 0.436 206 A N -0.267 122.457 122.820 -0.159 0.000 1.933 206 A HA -0.130 4.192 4.320 0.002 0.000 0.218 206 A C 2.378 179.826 177.584 -0.226 0.000 1.175 206 A CA 1.614 53.451 52.037 -0.333 0.000 0.628 206 A CB -0.909 17.691 19.000 -0.668 0.000 0.814 206 A HN 0.578 nan 8.150 nan 0.000 0.444 207 A N -0.526 122.194 122.820 -0.166 0.000 1.832 207 A HA -0.158 4.163 4.320 0.002 0.000 0.214 207 A C 1.968 179.492 177.584 -0.101 0.000 1.200 207 A CA 1.654 53.614 52.037 -0.127 0.000 0.610 207 A CB -0.599 18.340 19.000 -0.102 0.000 0.842 207 A HN 0.524 nan 8.150 nan 0.000 0.444 208 Q N 0.428 120.182 119.800 -0.078 0.000 2.415 208 Q HA 0.215 4.556 4.340 0.002 0.000 0.206 208 Q C 0.020 175.991 176.000 -0.049 0.000 0.946 208 Q CA 0.049 55.817 55.803 -0.058 0.000 0.951 208 Q CB 0.234 28.948 28.738 -0.039 0.000 1.026 208 Q HN 0.461 nan 8.270 nan 0.000 0.510 209 S N 0.154 115.821 115.700 -0.056 0.000 2.617 209 S HA 0.180 4.651 4.470 0.002 0.000 0.283 209 S C 0.107 174.660 174.600 -0.080 0.000 1.189 209 S CA -0.727 57.455 58.200 -0.030 0.000 1.036 209 S CB 1.043 64.251 63.200 0.014 0.000 1.014 209 S HN 0.171 nan 8.310 nan 0.000 0.522 210 D N -0.036 120.325 120.400 -0.064 0.000 2.422 210 D HA 0.225 4.866 4.640 0.002 0.000 0.218 210 D C -0.613 175.383 176.300 -0.508 0.000 1.047 210 D CA 0.812 54.656 54.000 -0.261 0.000 0.885 210 D CB 0.402 41.111 40.800 -0.151 0.000 1.035 210 D HN 0.348 nan 8.370 nan 0.000 0.502 211 F N 0.844 120.781 119.950 -0.021 0.000 2.569 211 F HA 0.407 4.935 4.527 0.002 0.000 0.312 211 F C -0.379 175.448 175.800 0.045 0.000 1.109 211 F CA -0.975 57.028 58.000 0.005 0.000 0.919 211 F CB 2.278 41.261 39.000 -0.029 0.000 1.211 211 F HN -0.333 nan 8.300 nan 0.000 0.446 212 I N 4.080 124.798 120.570 0.248 0.000 2.418 212 I HA 0.458 4.629 4.170 0.002 0.000 0.287 212 I C -0.872 175.305 176.117 0.100 0.000 1.008 212 I CA -0.841 60.601 61.300 0.238 0.000 1.104 212 I CB 1.646 39.904 38.000 0.430 0.000 1.264 212 I HN 0.218 nan 8.210 nan 0.000 0.438 213 V N 6.843 126.797 119.914 0.068 0.000 2.376 213 V HA 0.349 4.470 4.120 0.002 0.000 0.287 213 V C 0.056 176.133 176.094 -0.029 0.000 1.015 213 V CA -0.770 61.509 62.300 -0.036 0.000 0.834 213 V CB 2.121 33.933 31.823 -0.018 0.000 1.001 213 V HN 0.409 nan 8.190 nan 0.000 0.428 214 V N 4.487 124.335 119.914 -0.110 0.000 2.353 214 V HA 0.511 4.632 4.120 0.002 0.000 0.264 214 V C 0.953 177.019 176.094 -0.047 0.000 1.049 214 V CA 0.468 62.733 62.300 -0.058 0.000 0.896 214 V CB 0.888 32.661 31.823 -0.084 0.000 1.025 214 V HN 1.008 nan 8.190 nan 0.000 0.475 215 A N 3.586 126.400 122.820 -0.010 0.000 2.545 215 A HA 0.267 4.588 4.320 0.002 0.000 0.263 215 A C 1.090 178.684 177.584 0.017 0.000 1.202 215 A CA 0.252 52.286 52.037 -0.005 0.000 0.959 215 A CB -0.260 18.734 19.000 -0.010 0.000 1.124 215 A HN 0.886 nan 8.150 nan 0.000 0.543 216 C N -1.069 118.245 119.300 0.024 0.000 2.912 216 C HA 0.569 5.030 4.460 0.002 0.000 0.285 216 C C 1.017 176.026 174.990 0.031 0.000 1.422 216 C CA 0.165 59.205 59.018 0.036 0.000 2.039 216 C CB -0.007 27.755 27.740 0.035 0.000 2.177 216 C HN 0.473 nan 8.230 nan 0.000 0.703 217 S N -0.697 115.023 115.700 0.033 0.000 2.568 217 S HA 0.623 5.094 4.470 0.002 0.000 0.302 217 S C -0.866 173.747 174.600 0.022 0.000 1.082 217 S CA -0.598 57.621 58.200 0.032 0.000 1.009 217 S CB 1.033 64.255 63.200 0.036 0.000 1.069 217 S HN 0.879 nan 8.310 nan 0.000 0.500 218 L N 4.678 125.914 121.223 0.022 0.000 2.305 218 L HA 0.723 5.064 4.340 0.002 0.000 0.281 218 L C 0.021 176.899 176.870 0.013 0.000 1.085 218 L CA 0.796 55.645 54.840 0.015 0.000 0.813 218 L CB 0.744 42.813 42.059 0.018 0.000 1.157 218 L HN 0.954 nan 8.230 nan 0.000 0.436 219 T N 1.617 116.176 114.554 0.008 0.000 2.693 219 T HA 0.441 4.792 4.350 0.002 0.000 0.304 219 T C -2.516 172.185 174.700 0.002 0.000 1.471 219 T CA -0.698 61.406 62.100 0.006 0.000 0.993 219 T CB 1.144 70.016 68.868 0.007 0.000 1.554 219 T HN 0.366 nan 8.240 nan 0.000 0.496 220 P HA 0.042 nan 4.420 nan 0.000 0.231 220 P C 1.168 178.466 177.300 -0.002 0.000 1.158 220 P CA 0.946 64.046 63.100 -0.000 0.000 0.763 220 P CB -0.330 31.370 31.700 0.000 0.000 0.805 221 A N 0.276 123.096 122.820 -0.000 0.000 1.984 221 A HA 0.008 4.329 4.320 0.002 0.000 0.214 221 A C 1.992 179.570 177.584 -0.010 0.000 1.173 221 A CA 1.576 53.613 52.037 -0.000 0.000 0.673 221 A CB -1.122 17.883 19.000 0.010 0.000 0.830 221 A HN 0.329 nan 8.150 nan 0.000 0.453 222 T N -2.231 112.317 114.554 -0.011 0.000 3.069 222 T HA 0.228 4.579 4.350 0.002 0.000 0.252 222 T C 0.263 174.943 174.700 -0.034 0.000 1.053 222 T CA -0.262 61.822 62.100 -0.026 0.000 0.964 222 T CB -0.122 68.737 68.868 -0.015 0.000 1.005 222 T HN 0.414 nan 8.240 nan 0.000 0.532 223 E N 1.365 121.551 120.200 -0.023 0.000 2.417 223 E HA 0.365 4.716 4.350 0.002 0.000 0.261 223 E C 1.196 177.775 176.600 -0.036 0.000 1.000 223 E CA 0.388 56.776 56.400 -0.020 0.000 0.919 223 E CB 0.297 29.992 29.700 -0.009 0.000 0.955 223 E HN 0.543 nan 8.360 nan 0.000 0.455 224 G N 3.905 112.684 108.800 -0.035 0.000 2.225 224 G HA2 -0.313 3.648 3.960 0.002 0.000 0.272 224 G HA3 -0.313 3.648 3.960 0.002 0.000 0.272 224 G C 0.770 175.600 174.900 -0.116 0.000 0.996 224 G CA 0.491 45.559 45.100 -0.052 0.000 0.710 224 G HN 0.584 nan 8.290 nan 0.000 0.522 225 L N -0.548 120.594 121.223 -0.135 0.000 2.189 225 L HA -0.068 4.274 4.340 0.002 0.000 0.214 225 L C 1.119 177.734 176.870 -0.424 0.000 1.097 225 L CA 2.192 56.907 54.840 -0.208 0.000 0.764 225 L CB -0.774 41.180 42.059 -0.175 0.000 0.900 225 L HN 0.442 nan 8.230 nan 0.000 0.436 226 C N 2.305 121.330 119.300 -0.457 0.000 2.250 226 C HA 0.301 4.762 4.460 0.002 0.000 0.380 226 C C 0.566 175.205 174.990 -0.584 0.000 1.075 226 C CA -1.148 57.394 59.018 -0.793 0.000 1.577 226 C CB -1.342 26.078 27.740 -0.533 0.000 1.608 226 C HN 0.604 nan 8.230 nan 0.000 0.477 227 N N 0.840 119.244 118.700 -0.493 0.000 2.776 227 N HA 0.301 5.042 4.740 0.002 0.000 0.319 227 N C 1.050 176.316 175.510 -0.406 0.000 1.316 227 N CA -0.948 51.914 53.050 -0.313 0.000 0.890 227 N CB 0.404 38.812 38.487 -0.132 0.000 1.165 227 N HN 0.242 nan 8.380 nan 0.000 0.596 228 K N -0.563 119.781 120.400 -0.093 0.000 2.020 228 K HA -0.228 4.093 4.320 0.002 0.000 0.212 228 K C 0.483 177.054 176.600 -0.050 0.000 1.050 228 K CA 2.081 58.379 56.287 0.018 0.000 0.929 228 K CB -0.454 32.076 32.500 0.049 0.000 0.714 228 K HN 0.494 nan 8.250 nan 0.000 0.443 229 D N -0.125 120.239 120.400 -0.061 0.000 2.221 229 D HA -0.183 4.458 4.640 0.002 0.000 0.204 229 D C 1.718 177.965 176.300 -0.089 0.000 0.982 229 D CA 0.928 54.895 54.000 -0.055 0.000 0.857 229 D CB -0.232 40.547 40.800 -0.036 0.000 0.934 229 D HN 0.232 nan 8.370 nan 0.000 0.475 230 F N 1.076 120.821 119.950 -0.342 0.000 2.039 230 F HA -0.176 4.352 4.527 0.002 0.000 0.294 230 F C 2.006 177.591 175.800 -0.358 0.000 1.130 230 F CA 1.225 58.971 58.000 -0.423 0.000 1.189 230 F CB -0.480 38.112 39.000 -0.681 0.000 0.983 230 F HN -0.208 nan 8.300 nan 0.000 0.471 231 F N 0.546 120.441 119.950 -0.091 0.000 2.216 231 F HA -0.172 4.356 4.527 0.002 0.000 0.300 231 F C 2.524 178.202 175.800 -0.203 0.000 1.085 231 F CA 1.268 59.142 58.000 -0.210 0.000 1.326 231 F CB -1.631 37.280 39.000 -0.149 0.000 1.027 231 F HN 0.101 nan 8.300 nan 0.000 0.497 232 Q N 1.015 120.807 119.800 -0.013 0.000 2.181 232 Q HA -0.140 4.201 4.340 0.002 0.000 0.205 232 Q C 0.704 176.643 176.000 -0.102 0.000 0.980 232 Q CA 1.444 57.221 55.803 -0.044 0.000 0.862 232 Q CB -0.102 28.611 28.738 -0.042 0.000 0.905 232 Q HN 0.316 nan 8.270 nan 0.000 0.429 236 E N -0.310 119.793 120.200 -0.161 0.000 2.204 236 E HA -0.138 4.213 4.350 0.002 0.000 0.194 236 E C 0.901 177.376 176.600 -0.208 0.000 0.989 236 E CA 1.985 58.295 56.400 -0.149 0.000 0.824 236 E CB -0.085 29.548 29.700 -0.112 0.000 0.756 236 E HN 0.623 nan 8.360 nan 0.000 0.477 237 T N -1.652 112.702 114.554 -0.334 0.000 3.129 237 T HA 0.457 4.808 4.350 0.002 0.000 0.251 237 T C 0.752 175.089 174.700 -0.605 0.000 1.117 237 T CA -0.101 61.617 62.100 -0.636 0.000 1.034 237 T CB 0.265 68.505 68.868 -1.047 0.000 0.968 237 T HN 0.341 nan 8.240 nan 0.000 0.526 238 A N 1.151 123.741 122.820 -0.384 0.000 2.351 238 A HA 0.630 4.951 4.320 0.002 0.000 0.257 238 A C -0.046 177.383 177.584 -0.258 0.000 1.087 238 A CA -0.523 51.302 52.037 -0.354 0.000 0.798 238 A CB 0.521 19.387 19.000 -0.223 0.000 1.033 238 A HN 0.347 nan 8.150 nan 0.000 0.488 239 V N 1.424 121.161 119.914 -0.296 0.000 2.495 239 V HA 0.440 4.561 4.120 0.002 0.000 0.298 239 V C -0.825 175.337 176.094 0.112 0.000 1.031 239 V CA -0.295 61.949 62.300 -0.094 0.000 0.871 239 V CB 1.285 33.035 31.823 -0.121 0.000 0.988 239 V HN 0.746 nan 8.190 nan 0.000 0.432 240 F N 6.198 126.154 119.950 0.011 0.000 2.411 240 F HA 0.733 5.261 4.527 0.002 0.000 0.352 240 F C -0.646 175.204 175.800 0.083 0.000 1.123 240 F CA -0.796 57.256 58.000 0.086 0.000 1.044 240 F CB 0.879 39.941 39.000 0.104 0.000 1.135 240 F HN 0.227 nan 8.300 nan 0.000 0.461 241 I N 5.090 125.352 120.570 -0.514 0.000 2.545 241 I HA 0.338 4.509 4.170 0.002 0.000 0.292 241 I C -1.111 174.622 176.117 -0.641 0.000 1.040 241 I CA -0.793 60.252 61.300 -0.426 0.000 1.068 241 I CB 1.738 39.637 38.000 -0.168 0.000 1.251 241 I HN 0.593 nan 8.210 nan 0.000 0.424 242 N N 5.577 124.015 118.700 -0.436 0.000 2.371 242 N HA 0.542 5.283 4.740 0.002 0.000 0.291 242 N C -0.071 175.346 175.510 -0.155 0.000 1.053 242 N CA -0.592 52.273 53.050 -0.307 0.000 0.870 242 N CB 1.671 40.011 38.487 -0.244 0.000 1.503 242 N HN 0.598 nan 8.380 nan 0.000 0.485 243 I N -0.624 119.879 120.570 -0.112 0.000 4.327 243 I HA 0.330 4.501 4.170 0.002 0.000 0.331 243 I C 0.770 176.857 176.117 -0.049 0.000 1.348 243 I CA -0.329 60.929 61.300 -0.070 0.000 1.152 243 I CB 0.314 38.288 38.000 -0.043 0.000 1.151 243 I HN 0.171 nan 8.210 nan 0.000 0.410 244 S N 2.081 117.752 115.700 -0.047 0.000 2.537 244 S HA 0.106 4.577 4.470 0.002 0.000 0.214 244 S C 0.773 175.351 174.600 -0.038 0.000 1.157 244 S CA 0.805 58.992 58.200 -0.021 0.000 1.500 244 S CB -0.192 62.999 63.200 -0.015 0.000 1.050 244 S HN 0.379 nan 8.310 nan 0.000 0.387 245 R N -1.129 119.343 120.500 -0.046 0.000 2.710 245 R HA 0.396 4.737 4.340 0.002 0.000 0.270 245 R C 1.097 177.367 176.300 -0.050 0.000 1.021 245 R CA -0.055 56.005 56.100 -0.066 0.000 0.889 245 R CB 0.752 31.042 30.300 -0.016 0.000 1.243 245 R HN 0.489 nan 8.270 nan 0.000 0.464 246 G N 0.490 109.253 108.800 -0.061 0.000 2.440 246 G HA2 -0.273 3.688 3.960 0.002 0.000 0.218 246 G HA3 -0.273 3.688 3.960 0.002 0.000 0.218 246 G C 0.685 175.589 174.900 0.008 0.000 1.154 246 G CA 1.021 46.105 45.100 -0.028 0.000 0.767 246 G HN 0.546 nan 8.290 nan 0.000 0.552 247 D N 0.047 120.450 120.400 0.006 0.000 2.158 247 D HA -0.106 4.535 4.640 0.002 0.000 0.197 247 D C 2.624 178.932 176.300 0.014 0.000 0.995 247 D CA 0.614 54.623 54.000 0.015 0.000 0.846 247 D CB -0.265 40.544 40.800 0.015 0.000 0.941 247 D HN 0.182 nan 8.370 nan 0.000 0.456 248 V N 0.058 119.978 119.914 0.010 0.000 2.828 248 V HA -0.127 3.994 4.120 0.002 0.000 0.260 248 V C 0.978 177.077 176.094 0.009 0.000 1.101 248 V CA 0.699 62.998 62.300 -0.001 0.000 1.123 248 V CB -0.340 31.482 31.823 -0.002 0.000 0.704 248 V HN -0.018 nan 8.190 nan 0.000 0.493 249 V N 0.365 120.314 119.914 0.058 0.000 2.732 249 V HA 0.360 4.481 4.120 0.002 0.000 0.310 249 V C 0.105 176.257 176.094 0.096 0.000 1.053 249 V CA -0.787 61.582 62.300 0.116 0.000 0.957 249 V CB 1.829 33.785 31.823 0.222 0.000 1.018 249 V HN 0.376 nan 8.190 nan 0.000 0.452 250 N N 2.221 120.998 118.700 0.128 0.000 2.816 250 N HA 0.204 4.945 4.740 0.002 0.000 0.236 250 N C 0.852 176.477 175.510 0.191 0.000 1.076 250 N CA -0.204 52.920 53.050 0.123 0.000 0.902 250 N CB 1.331 39.870 38.487 0.087 0.000 1.149 250 N HN 0.692 nan 8.380 nan 0.000 0.506 251 Q N 0.756 120.652 119.800 0.159 0.000 2.268 251 Q HA -0.201 4.140 4.340 0.002 0.000 0.210 251 Q C 0.313 176.435 176.000 0.204 0.000 0.988 251 Q CA 1.705 57.613 55.803 0.174 0.000 0.883 251 Q CB 0.212 29.041 28.738 0.151 0.000 0.911 251 Q HN 0.548 nan 8.270 nan 0.000 0.430 252 D N 0.419 120.926 120.400 0.179 0.000 2.097 252 D HA -0.128 4.513 4.640 0.002 0.000 0.197 252 D C 1.425 177.846 176.300 0.202 0.000 0.984 252 D CA 1.059 55.165 54.000 0.177 0.000 0.826 252 D CB -0.097 40.775 40.800 0.120 0.000 0.973 252 D HN 0.167 nan 8.370 nan 0.000 0.460 253 D N -0.018 120.513 120.400 0.218 0.000 2.117 253 D HA -0.128 4.513 4.640 0.002 0.000 0.197 253 D C 2.147 178.599 176.300 0.254 0.000 0.987 253 D CA 0.366 54.537 54.000 0.284 0.000 0.829 253 D CB -0.283 40.727 40.800 0.350 0.000 0.961 253 D HN 0.144 nan 8.370 nan 0.000 0.460 254 L N 0.441 121.772 121.223 0.179 0.000 1.970 254 L HA -0.219 4.122 4.340 0.002 0.000 0.212 254 L C 2.383 179.129 176.870 -0.205 0.000 1.071 254 L CA 1.617 56.238 54.840 -0.365 0.000 0.751 254 L CB -1.161 40.797 42.059 -0.169 0.000 0.889 254 L HN 0.017 nan 8.230 nan 0.000 0.432 255 Y N -0.131 120.122 120.300 -0.078 0.000 2.151 255 Y HA -0.318 4.233 4.550 0.002 0.000 0.284 255 Y C 2.710 178.576 175.900 -0.057 0.000 1.166 255 Y CA 2.421 60.496 58.100 -0.042 0.000 1.163 255 Y CB -0.459 38.011 38.460 0.017 0.000 0.974 255 Y HN 0.422 nan 8.280 nan 0.000 0.511 256 Q N 0.369 120.075 119.800 -0.157 0.000 2.119 256 Q HA -0.120 4.221 4.340 0.002 0.000 0.201 256 Q C 2.361 178.231 176.000 -0.216 0.000 0.972 256 Q CA 1.466 57.143 55.803 -0.211 0.000 0.847 256 Q CB -0.404 28.330 28.738 -0.006 0.000 0.903 256 Q HN 0.622 nan 8.270 nan 0.000 0.433 257 A N 0.495 123.199 122.820 -0.194 0.000 1.930 257 A HA -0.087 4.234 4.320 0.002 0.000 0.217 257 A C 2.216 179.653 177.584 -0.244 0.000 1.175 257 A CA 0.898 52.815 52.037 -0.200 0.000 0.627 257 A CB -0.545 18.285 19.000 -0.283 0.000 0.815 257 A HN 0.385 nan 8.150 nan 0.000 0.443 258 L N -0.978 120.066 121.223 -0.299 0.000 2.109 258 L HA -0.102 4.239 4.340 0.002 0.000 0.207 258 L C 3.009 179.735 176.870 -0.240 0.000 1.086 258 L CA 0.883 55.579 54.840 -0.240 0.000 0.760 258 L CB -0.412 41.526 42.059 -0.202 0.000 0.910 258 L HN 0.423 nan 8.230 nan 0.000 0.437 259 A N -0.160 122.441 122.820 -0.366 0.000 1.968 259 A HA -0.152 4.169 4.320 0.002 0.000 0.217 259 A C 2.416 179.874 177.584 -0.210 0.000 1.169 259 A CA 1.696 53.521 52.037 -0.354 0.000 0.638 259 A CB -0.424 18.198 19.000 -0.629 0.000 0.812 259 A HN 0.479 nan 8.150 nan 0.000 0.446 260 S N -2.155 113.434 115.700 -0.186 0.000 2.548 260 S HA 0.393 4.864 4.470 0.002 0.000 0.215 260 S C 1.272 175.815 174.600 -0.095 0.000 0.976 260 S CA 0.998 59.127 58.200 -0.118 0.000 0.908 260 S CB -0.134 63.008 63.200 -0.098 0.000 0.781 260 S HN 1.917 nan 8.310 nan 0.000 0.519 261 G N 1.795 110.531 108.800 -0.108 0.000 2.171 261 G HA2 -0.240 3.721 3.960 0.002 0.000 0.238 261 G HA3 -0.240 3.721 3.960 0.002 0.000 0.238 261 G C 0.465 175.314 174.900 -0.085 0.000 1.039 261 G CA 0.310 45.358 45.100 -0.086 0.000 0.759 261 G HN 0.528 nan 8.290 nan 0.000 0.501 262 K N -0.461 119.881 120.400 -0.097 0.000 2.486 262 K HA 0.320 4.641 4.320 0.002 0.000 0.194 262 K C 1.347 177.890 176.600 -0.096 0.000 1.033 262 K CA 1.296 57.533 56.287 -0.082 0.000 1.004 262 K CB 0.071 32.536 32.500 -0.058 0.000 0.798 262 K HN 0.875 nan 8.250 nan 0.000 0.495 263 I N -6.818 113.682 120.570 -0.115 0.000 3.229 263 I HA 0.405 4.576 4.170 0.002 0.000 0.313 263 I C 0.243 176.297 176.117 -0.105 0.000 1.317 263 I CA -0.995 60.232 61.300 -0.121 0.000 0.940 263 I CB 1.387 39.311 38.000 -0.126 0.000 1.315 263 I HN -0.276 nan 8.210 nan 0.000 0.484 264 A N 1.754 124.513 122.820 -0.101 0.000 1.838 264 A HA 0.777 5.098 4.320 0.002 0.000 0.215 264 A C 1.040 178.611 177.584 -0.021 0.000 1.273 264 A CA 1.417 53.430 52.037 -0.041 0.000 0.602 264 A CB -0.714 18.267 19.000 -0.031 0.000 0.934 264 A HN 1.357 nan 8.150 nan 0.000 0.461 265 A N -2.692 120.121 122.820 -0.011 0.000 2.583 265 A HA 0.765 5.086 4.320 0.002 0.000 0.289 265 A C -0.719 176.890 177.584 0.042 0.000 1.151 265 A CA -0.036 52.004 52.037 0.005 0.000 0.695 265 A CB 0.748 19.759 19.000 0.018 0.000 1.290 265 A HN 1.859 nan 8.150 nan 0.000 0.419 266 A N -0.538 122.314 122.820 0.053 0.000 2.422 266 A HA 0.794 5.115 4.320 0.002 0.000 0.302 266 A C -0.133 177.490 177.584 0.065 0.000 1.041 266 A CA -0.006 52.101 52.037 0.116 0.000 0.708 266 A CB 1.521 20.616 19.000 0.159 0.000 1.257 266 A HN 2.131 nan 8.150 nan 0.000 0.414 267 G N 1.077 109.898 108.800 0.035 0.000 2.487 267 G HA2 0.587 4.548 3.960 0.002 0.000 0.314 267 G HA3 0.587 4.548 3.960 0.002 0.000 0.314 267 G C -1.020 173.858 174.900 -0.036 0.000 1.267 267 G CA -0.387 44.710 45.100 -0.005 0.000 0.937 267 G HN 0.638 nan 8.290 nan 0.000 0.481 268 L N 2.047 123.257 121.223 -0.022 0.000 2.356 268 L HA 0.365 4.706 4.340 0.002 0.000 0.277 268 L C -0.026 176.815 176.870 -0.049 0.000 0.996 268 L CA -0.705 54.112 54.840 -0.038 0.000 0.822 268 L CB 2.534 44.588 42.059 -0.009 0.000 1.256 268 L HN 0.606 nan 8.230 nan 0.000 0.413 269 D N 1.758 122.116 120.400 -0.070 0.000 2.369 269 D HA 0.153 4.794 4.640 0.002 0.000 0.211 269 D C -0.387 175.822 176.300 -0.151 0.000 1.077 269 D CA 0.254 54.218 54.000 -0.059 0.000 0.842 269 D CB 0.770 41.558 40.800 -0.021 0.000 0.947 269 D HN 0.207 nan 8.370 nan 0.000 0.509 270 V N -1.374 118.427 119.914 -0.188 0.000 2.851 270 V HA 0.788 4.909 4.120 0.002 0.000 0.307 270 V C -0.395 175.607 176.094 -0.154 0.000 1.129 270 V CA -0.512 61.613 62.300 -0.291 0.000 0.932 270 V CB 1.208 32.803 31.823 -0.380 0.000 1.024 270 V HN 0.092 nan 8.190 nan 0.000 0.426 271 T N 0.068 114.539 114.554 -0.139 0.000 2.901 271 T HA 0.866 5.217 4.350 0.002 0.000 0.293 271 T C -0.302 174.352 174.700 -0.078 0.000 1.084 271 T CA -0.164 61.876 62.100 -0.100 0.000 1.008 271 T CB 1.913 70.706 68.868 -0.125 0.000 1.170 271 T HN 1.874 nan 8.240 nan 0.000 0.509 272 S N 1.305 116.969 115.700 -0.061 0.000 2.707 272 S HA 0.686 5.157 4.470 0.002 0.000 0.303 272 S C -2.624 171.962 174.600 -0.023 0.000 1.132 272 S CA -1.077 57.107 58.200 -0.027 0.000 1.046 272 S CB 1.222 64.421 63.200 -0.002 0.000 1.004 272 S HN 0.830 nan 8.310 nan 0.000 0.483 273 P HA 0.507 nan 4.420 nan 0.000 0.307 273 P C -0.899 176.388 177.300 -0.022 0.000 1.306 273 P CA -0.436 62.661 63.100 -0.005 0.000 0.742 273 P CB 0.669 32.376 31.700 0.012 0.000 1.349 274 E N -0.472 119.726 120.200 -0.003 0.000 2.290 274 E HA 0.350 4.701 4.350 0.002 0.000 0.274 274 E C -1.995 174.617 176.600 0.019 0.000 0.889 274 E CA -1.587 54.814 56.400 0.001 0.000 0.760 274 E CB 1.361 31.068 29.700 0.012 0.000 1.206 274 E HN 0.462 nan 8.360 nan 0.000 0.419 275 P HA 0.157 nan 4.420 nan 0.000 0.273 275 P C -0.859 176.437 177.300 -0.007 0.000 1.250 275 P CA -0.640 62.465 63.100 0.008 0.000 0.793 275 P CB 0.776 32.485 31.700 0.016 0.000 1.011 276 L N 2.111 123.319 121.223 -0.024 0.000 2.290 276 L HA 0.370 4.712 4.340 0.002 0.000 0.284 276 L C -2.227 174.644 176.870 0.002 0.000 1.078 276 L CA -2.010 52.801 54.840 -0.048 0.000 0.815 276 L CB 0.072 42.064 42.059 -0.112 0.000 1.162 276 L HN 0.265 nan 8.230 nan 0.000 0.435 277 P HA 0.039 nan 4.420 nan 0.000 0.264 277 P C 0.660 177.999 177.300 0.065 0.000 1.183 277 P CA 0.163 63.297 63.100 0.057 0.000 0.763 277 P CB 0.386 32.135 31.700 0.081 0.000 0.807 278 T N -1.443 113.137 114.554 0.042 0.000 2.977 278 T HA -0.154 4.197 4.350 0.002 0.000 0.271 278 T C 1.026 175.752 174.700 0.044 0.000 1.105 278 T CA 1.109 63.232 62.100 0.038 0.000 1.116 278 T CB -0.680 68.204 68.868 0.025 0.000 0.878 278 T HN 0.483 nan 8.240 nan 0.000 0.509 279 N N 0.287 119.013 118.700 0.042 0.000 2.235 279 N HA -0.042 4.699 4.740 0.002 0.000 0.209 279 N C 0.228 175.744 175.510 0.009 0.000 1.122 279 N CA -0.408 52.654 53.050 0.019 0.000 0.845 279 N CB -0.682 37.804 38.487 -0.002 0.000 1.004 279 N HN 0.507 nan 8.380 nan 0.000 0.499 280 H N 2.390 121.435 119.070 -0.041 0.000 2.897 280 H HA 0.084 4.641 4.556 0.002 0.000 0.347 280 H C -1.422 173.849 175.328 -0.096 0.000 1.068 280 H CA -0.618 55.390 56.048 -0.067 0.000 1.426 280 H CB 1.519 31.253 29.762 -0.047 0.000 1.410 280 H HN -0.081 nan 8.280 nan 0.000 0.597 281 P HA -0.190 nan 4.420 nan 0.000 0.216 281 P C 1.871 179.153 177.300 -0.030 0.000 1.154 281 P CA 1.273 64.121 63.100 -0.422 0.000 0.865 281 P CB 0.143 31.237 31.700 -1.010 0.000 0.789 282 L N -1.763 119.636 121.223 0.294 0.000 2.187 282 L HA -0.155 4.186 4.340 0.002 0.000 0.213 282 L C 2.003 178.980 176.870 0.179 0.000 1.100 282 L CA 1.052 56.065 54.840 0.288 0.000 0.765 282 L CB -0.688 41.500 42.059 0.216 0.000 0.904 282 L HN 0.029 nan 8.230 nan 0.000 0.437 283 L N -0.571 120.742 121.223 0.151 0.000 2.612 283 L HA -0.013 4.328 4.340 0.002 0.000 0.230 283 L C 2.088 179.003 176.870 0.076 0.000 1.140 283 L CA 0.555 55.448 54.840 0.090 0.000 0.896 283 L CB -0.357 41.745 42.059 0.072 0.000 1.065 283 L HN 0.355 nan 8.230 nan 0.000 0.447 284 T N -3.691 110.920 114.554 0.095 0.000 3.022 284 T HA 0.223 4.575 4.350 0.002 0.000 0.250 284 T C 0.657 175.415 174.700 0.097 0.000 1.060 284 T CA -0.169 61.981 62.100 0.083 0.000 1.013 284 T CB 0.081 68.997 68.868 0.081 0.000 0.982 284 T HN 0.021 nan 8.240 nan 0.000 0.508 285 L N 1.555 122.850 121.223 0.120 0.000 2.312 285 L HA 0.483 4.824 4.340 0.002 0.000 0.281 285 L C 1.386 178.283 176.870 0.045 0.000 1.070 285 L CA -0.739 54.151 54.840 0.084 0.000 0.805 285 L CB 1.381 43.498 42.059 0.096 0.000 1.174 285 L HN -0.016 nan 8.230 nan 0.000 0.434 286 K N 1.470 121.884 120.400 0.022 0.000 2.305 286 K HA -0.024 4.297 4.320 0.002 0.000 0.199 286 K C 0.857 177.455 176.600 -0.003 0.000 1.047 286 K CA 0.540 56.831 56.287 0.007 0.000 0.976 286 K CB 0.122 32.622 32.500 0.000 0.000 0.765 286 K HN 0.633 nan 8.250 nan 0.000 0.474 287 N N 0.162 118.859 118.700 -0.006 0.000 2.320 287 N HA -0.010 4.731 4.740 0.002 0.000 0.237 287 N C -0.846 174.663 175.510 -0.001 0.000 1.129 287 N CA -0.233 52.811 53.050 -0.011 0.000 0.854 287 N CB -0.155 38.320 38.487 -0.020 0.000 1.083 287 N HN -0.054 nan 8.380 nan 0.000 0.504 288 C N 0.782 120.089 119.300 0.012 0.000 2.397 288 C HA 0.600 5.061 4.460 0.002 0.000 0.325 288 C C -0.709 174.294 174.990 0.022 0.000 1.201 288 C CA -0.419 58.615 59.018 0.026 0.000 1.377 288 C CB 0.423 28.191 27.740 0.046 0.000 2.038 288 C HN 0.175 nan 8.230 nan 0.000 0.457 289 V N 7.664 127.589 119.914 0.017 0.000 2.435 289 V HA 0.548 4.669 4.120 0.002 0.000 0.290 289 V C -0.079 176.017 176.094 0.004 0.000 1.030 289 V CA -0.254 62.050 62.300 0.007 0.000 0.881 289 V CB 1.545 33.367 31.823 -0.001 0.000 0.983 289 V HN 0.747 nan 8.190 nan 0.000 0.445 290 I N 5.983 126.553 120.570 0.000 0.000 2.418 290 I HA 0.481 4.652 4.170 0.002 0.000 0.287 290 I C -0.660 175.452 176.117 -0.009 0.000 1.008 290 I CA -0.377 60.918 61.300 -0.009 0.000 1.104 290 I CB 1.745 39.737 38.000 -0.013 0.000 1.264 290 I HN 0.346 nan 8.210 nan 0.000 0.438 291 L N 7.307 128.523 121.223 -0.012 0.000 2.334 291 L HA 0.520 4.861 4.340 0.002 0.000 0.272 291 L C -1.991 174.884 176.870 0.008 0.000 1.020 291 L CA -1.623 53.215 54.840 -0.002 0.000 0.812 291 L CB 1.705 43.764 42.059 -0.000 0.000 1.264 291 L HN 0.383 nan 8.230 nan 0.000 0.439 292 P HA 0.009 nan 4.420 nan 0.000 0.220 292 P C -0.077 177.292 177.300 0.116 0.000 1.778 292 P CA 0.027 63.154 63.100 0.045 0.000 0.912 292 P CB -0.427 31.290 31.700 0.029 0.000 1.861 293 H N 1.296 120.351 119.070 -0.025 0.000 2.750 293 H HA -0.129 4.428 4.556 0.002 0.000 0.327 293 H C 0.321 175.631 175.328 -0.030 0.000 1.199 293 H CA -0.229 55.803 56.048 -0.026 0.000 1.149 293 H CB -0.854 28.894 29.762 -0.023 0.000 1.543 293 H HN 0.418 nan 8.280 nan 0.000 0.427 294 I N -1.708 118.922 120.570 0.099 0.000 3.874 294 I HA 0.336 4.507 4.170 0.002 0.000 0.331 294 I C 1.713 177.830 176.117 0.001 0.000 1.489 294 I CA 0.142 61.448 61.300 0.010 0.000 1.187 294 I CB 0.257 38.252 38.000 -0.007 0.000 1.150 294 I HN 0.324 nan 8.210 nan 0.000 0.412 295 G N 2.261 111.086 108.800 0.041 0.000 2.491 295 G HA2 -0.301 3.660 3.960 0.002 0.000 0.218 295 G HA3 -0.301 3.660 3.960 0.002 0.000 0.218 295 G C 1.240 176.126 174.900 -0.024 0.000 1.180 295 G CA 1.165 46.277 45.100 0.021 0.000 0.774 295 G HN 0.636 nan 8.290 nan 0.000 0.562 296 S N -0.100 115.568 115.700 -0.054 0.000 2.704 296 S HA 0.644 5.115 4.470 0.002 0.000 0.241 296 S C 0.653 175.205 174.600 -0.080 0.000 1.264 296 S CA 0.213 58.375 58.200 -0.064 0.000 1.236 296 S CB 0.890 64.047 63.200 -0.070 0.000 0.928 296 S HN 0.605 nan 8.310 nan 0.000 0.492 297 A N 1.973 124.744 122.820 -0.081 0.000 3.258 297 A HA 0.521 4.842 4.320 0.002 0.000 0.275 297 A C 0.748 178.236 177.584 -0.159 0.000 1.452 297 A CA -0.466 51.505 52.037 -0.111 0.000 1.120 297 A CB -0.861 18.082 19.000 -0.095 0.000 1.107 297 A HN 0.655 nan 8.150 nan 0.000 0.651 298 T N -3.613 110.852 114.554 -0.148 0.000 2.885 298 T HA 0.442 4.793 4.350 0.002 0.000 0.285 298 T C 0.809 175.404 174.700 -0.174 0.000 1.019 298 T CA -0.576 61.415 62.100 -0.182 0.000 1.010 298 T CB 0.827 69.648 68.868 -0.077 0.000 1.022 298 T HN 0.383 nan 8.240 nan 0.000 0.466 299 H N 1.353 120.413 119.070 -0.017 0.000 2.353 299 H HA -0.108 4.449 4.556 0.002 0.000 0.298 299 H C 2.315 177.631 175.328 -0.019 0.000 1.103 299 H CA 2.116 58.153 56.048 -0.018 0.000 1.293 299 H CB -0.062 29.691 29.762 -0.015 0.000 1.372 299 H HN 0.555 nan 8.280 nan 0.000 0.501 300 R N 0.945 121.503 120.500 0.097 0.000 2.070 300 R HA -0.089 4.252 4.340 0.002 0.000 0.232 300 R C 2.398 178.706 176.300 0.013 0.000 1.138 300 R CA 2.223 58.350 56.100 0.045 0.000 0.936 300 R CB -1.066 29.253 30.300 0.032 0.000 0.839 300 R HN 0.170 nan 8.270 nan 0.000 0.429 301 T N 1.460 116.010 114.554 -0.007 0.000 2.720 301 T HA -0.083 4.268 4.350 0.002 0.000 0.268 301 T C 1.787 176.471 174.700 -0.026 0.000 1.037 301 T CA 1.377 63.464 62.100 -0.022 0.000 1.144 301 T CB -0.165 68.683 68.868 -0.034 0.000 0.864 301 T HN 0.169 nan 8.240 nan 0.000 0.444 302 R N 1.347 121.830 120.500 -0.028 0.000 2.120 302 R HA 0.062 4.403 4.340 0.002 0.000 0.234 302 R C 2.228 178.520 176.300 -0.013 0.000 1.123 302 R CA 0.747 56.830 56.100 -0.029 0.000 0.975 302 R CB -0.734 29.545 30.300 -0.034 0.000 0.866 302 R HN 0.434 nan 8.270 nan 0.000 0.446 303 N N 0.152 118.853 118.700 0.002 0.000 2.135 303 N HA -0.068 4.674 4.740 0.002 0.000 0.186 303 N C 0.508 176.013 175.510 -0.008 0.000 1.027 303 N CA 0.854 53.905 53.050 0.002 0.000 0.849 303 N CB -0.308 38.187 38.487 0.012 0.000 1.002 303 N HN 0.143 nan 8.380 nan 0.000 0.425 307 L N 2.531 123.746 121.223 -0.013 0.000 2.131 307 L HA 0.372 4.713 4.340 0.002 0.000 0.206 307 L C 1.982 178.845 176.870 -0.012 0.000 1.087 307 L CA 1.806 56.639 54.840 -0.011 0.000 0.767 307 L CB -0.493 41.559 42.059 -0.012 0.000 0.917 307 L HN 0.534 nan 8.230 nan 0.000 0.441 308 L N -0.063 121.149 121.223 -0.017 0.000 2.046 308 L HA -0.053 4.288 4.340 0.002 0.000 0.208 308 L C 2.478 179.342 176.870 -0.010 0.000 1.077 308 L CA 2.081 56.908 54.840 -0.022 0.000 0.747 308 L CB -1.102 40.933 42.059 -0.040 0.000 0.896 308 L HN 0.247 nan 8.230 nan 0.000 0.432 309 A N -0.418 122.399 122.820 -0.005 0.000 1.902 309 A HA -0.086 4.235 4.320 0.002 0.000 0.217 309 A C 2.442 180.035 177.584 0.016 0.000 1.181 309 A CA 1.788 53.833 52.037 0.012 0.000 0.623 309 A CB -1.161 17.848 19.000 0.014 0.000 0.818 309 A HN 0.583 nan 8.150 nan 0.000 0.443 310 A N 0.047 122.871 122.820 0.006 0.000 1.930 310 A HA -0.146 4.175 4.320 0.002 0.000 0.217 310 A C 1.828 179.417 177.584 0.008 0.000 1.175 310 A CA 1.648 53.689 52.037 0.007 0.000 0.627 310 A CB -0.502 18.497 19.000 -0.001 0.000 0.815 310 A HN 0.530 nan 8.150 nan 0.000 0.443 311 N N 0.476 119.179 118.700 0.005 0.000 2.409 311 N HA -0.070 4.671 4.740 0.002 0.000 0.179 311 N C 1.218 176.736 175.510 0.012 0.000 1.032 311 N CA 0.759 53.812 53.050 0.005 0.000 0.898 311 N CB -0.379 38.108 38.487 -0.001 0.000 0.971 311 N HN 0.440 nan 8.380 nan 0.000 0.441 312 N N 1.086 119.797 118.700 0.019 0.000 2.135 312 N HA -0.053 4.688 4.740 0.002 0.000 0.186 312 N C 1.821 177.352 175.510 0.035 0.000 1.027 312 N CA 0.345 53.414 53.050 0.031 0.000 0.849 312 N CB -0.250 38.264 38.487 0.045 0.000 1.002 312 N HN 0.252 nan 8.380 nan 0.000 0.425 313 L N 0.256 121.500 121.223 0.035 0.000 2.109 313 L HA -0.044 4.297 4.340 0.002 0.000 0.207 313 L C 1.980 178.868 176.870 0.030 0.000 1.086 313 L CA 0.823 55.686 54.840 0.039 0.000 0.760 313 L CB -0.138 41.946 42.059 0.043 0.000 0.910 313 L HN 0.016 nan 8.230 nan 0.000 0.437 314 L N 0.362 121.597 121.223 0.020 0.000 2.056 314 L HA -0.093 4.248 4.340 0.002 0.000 0.207 314 L C 2.646 179.522 176.870 0.011 0.000 1.078 314 L CA 2.040 56.887 54.840 0.012 0.000 0.749 314 L CB -0.976 41.087 42.059 0.006 0.000 0.901 314 L HN 0.321 nan 8.230 nan 0.000 0.433 315 A N -1.218 121.610 122.820 0.014 0.000 2.014 315 A HA 0.053 4.374 4.320 0.002 0.000 0.218 315 A C 2.290 179.886 177.584 0.019 0.000 1.163 315 A CA 1.179 53.224 52.037 0.014 0.000 0.652 315 A CB -1.176 17.833 19.000 0.015 0.000 0.808 315 A HN 0.468 nan 8.150 nan 0.000 0.449 316 G N 0.446 109.262 108.800 0.026 0.000 2.484 316 G HA2 -0.175 3.786 3.960 0.002 0.000 0.215 316 G HA3 -0.175 3.786 3.960 0.002 0.000 0.215 316 G C 1.513 176.433 174.900 0.034 0.000 1.219 316 G CA 1.054 46.173 45.100 0.032 0.000 0.791 316 G HN 0.424 nan 8.290 nan 0.000 0.550 317 L N -0.008 121.235 121.223 0.035 0.000 2.034 317 L HA -0.225 4.116 4.340 0.002 0.000 0.217 317 L C 3.070 179.951 176.870 0.018 0.000 1.077 317 L CA 1.783 56.642 54.840 0.032 0.000 0.769 317 L CB -0.466 41.593 42.059 0.001 0.000 0.890 317 L HN 0.153 nan 8.230 nan 0.000 0.435 318 R N 0.132 120.636 120.500 0.008 0.000 2.235 318 R HA 0.063 4.404 4.340 0.002 0.000 0.213 318 R C 0.892 177.199 176.300 0.012 0.000 1.059 318 R CA 0.578 56.681 56.100 0.004 0.000 0.997 318 R CB -0.249 30.051 30.300 0.000 0.000 0.884 318 R HN 0.491 nan 8.270 nan 0.000 0.462 319 G N 1.852 110.662 108.800 0.018 0.000 2.623 319 G HA2 -0.237 3.724 3.960 0.002 0.000 0.281 319 G HA3 -0.237 3.724 3.960 0.002 0.000 0.281 319 G C -0.721 174.187 174.900 0.015 0.000 1.087 319 G CA -0.018 45.093 45.100 0.019 0.000 1.244 319 G HN 0.386 nan 8.290 nan 0.000 0.544 320 E N 0.191 120.400 120.200 0.015 0.000 2.460 320 E HA 0.602 4.954 4.350 0.002 0.000 0.277 320 E C -2.431 174.178 176.600 0.015 0.000 1.010 320 E CA -1.893 54.514 56.400 0.013 0.000 0.838 320 E CB 0.720 30.426 29.700 0.010 0.000 1.448 320 E HN 0.206 nan 8.360 nan 0.000 0.462 324 S N 0.036 115.747 115.700 0.019 0.000 2.708 324 S HA 0.278 4.749 4.470 0.002 0.000 0.141 324 S C -0.485 174.189 174.600 0.123 0.000 1.349 324 S CA -0.675 57.542 58.200 0.028 0.000 1.206 324 S CB 0.495 63.653 63.200 -0.070 0.000 1.603 324 S HN 0.203 nan 8.310 nan 0.000 0.415 325 E N 1.414 121.687 120.200 0.122 0.000 2.418 325 E HA 0.240 4.591 4.350 0.002 0.000 0.261 325 E C 0.411 177.138 176.600 0.212 0.000 1.070 325 E CA -0.546 55.938 56.400 0.140 0.000 0.931 325 E CB 0.452 30.198 29.700 0.076 0.000 0.954 325 E HN 0.560 nan 8.360 nan 0.000 0.439 326 L N 0.000 121.298 121.223 0.125 0.000 2.949 326 L HA 0.000 4.341 4.340 0.002 0.000 0.249 326 L CA 0.000 54.792 54.840 -0.080 0.000 0.813 326 L CB 0.000 41.937 42.059 -0.203 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502