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 1geg_1_B DATA FIRST_RESID 2 DATA SEQUENCE KKVALVTGAG QGIGKAIALR LVKDGFAVAI ADYNDATAKA VASEINQAGG DATA SEQUENCE HAVAVKVDVS DRDQVFAAVE QARKTLGGFD VIVNNAGVAP STPIESITPE DATA SEQUENCE IVDKVYNINV KGVIWGIQAA VEAFKKEGHG GKIINACSQA GHVGNPELAV DATA SEQUENCE YSSSKFAVRG LTQTAARDLA PLGITVNGYC PGIVKTPMWA EIDRQVSEAA DATA SEQUENCE GKPLGYGTAE FAKRITLGRL SEPEDVAACV SYLASPDSDY MTGQSLLIDG DATA SEQUENCE GMVFN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.576 176.600 -0.041 0.000 0.988 2 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 2 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 3 K N 0.918 121.224 120.400 -0.156 0.000 2.440 3 K HA 0.218 4.548 4.320 0.017 0.000 0.270 3 K C -0.133 176.529 176.600 0.105 0.000 0.980 3 K CA -0.321 55.899 56.287 -0.112 0.000 0.953 3 K CB 0.513 32.772 32.500 -0.402 0.000 0.925 3 K HN 0.438 nan 8.250 nan 0.000 0.497 4 V N 0.830 120.859 119.914 0.191 0.000 2.555 4 V HA 0.652 4.783 4.120 0.017 0.000 0.302 4 V C -0.291 175.816 176.094 0.021 0.000 1.038 4 V CA -0.984 61.411 62.300 0.158 0.000 0.887 4 V CB 1.698 33.589 31.823 0.114 0.000 0.991 4 V HN 0.864 nan 8.190 nan 0.000 0.434 5 A N 4.486 127.265 122.820 -0.069 0.000 2.449 5 A HA 0.905 5.235 4.320 0.017 0.000 0.302 5 A C -1.397 176.067 177.584 -0.200 0.000 1.048 5 A CA -0.547 51.305 52.037 -0.307 0.000 0.708 5 A CB 1.715 20.407 19.000 -0.512 0.000 1.274 5 A HN 0.917 nan 8.150 nan 0.000 0.410 6 L N 2.581 123.692 121.223 -0.186 0.000 2.341 6 L HA 0.802 5.153 4.340 0.017 0.000 0.278 6 L C -1.523 175.339 176.870 -0.013 0.000 1.005 6 L CA -0.687 54.160 54.840 0.011 0.000 0.818 6 L CB 1.816 44.024 42.059 0.248 0.000 1.259 6 L HN 0.457 nan 8.230 nan 0.000 0.418 7 V N 3.076 122.987 119.914 -0.005 0.000 2.407 7 V HA 0.408 4.538 4.120 0.017 0.000 0.291 7 V C 0.289 176.402 176.094 0.031 0.000 1.018 7 V CA -0.506 61.792 62.300 -0.002 0.000 0.842 7 V CB 1.751 33.554 31.823 -0.032 0.000 0.996 7 V HN 0.869 nan 8.190 nan 0.000 0.426 8 T N 0.697 115.281 114.554 0.049 0.000 2.904 8 T HA 0.546 4.907 4.350 0.017 0.000 0.290 8 T C 1.136 175.872 174.700 0.060 0.000 1.018 8 T CA 0.362 62.497 62.100 0.059 0.000 1.075 8 T CB 1.388 70.294 68.868 0.063 0.000 0.986 8 T HN 1.941 nan 8.240 nan 0.000 0.523 9 G N 0.746 109.586 108.800 0.066 0.000 2.225 9 G HA2 -0.114 3.857 3.960 0.017 0.000 0.267 9 G HA3 -0.114 3.857 3.960 0.017 0.000 0.267 9 G C 0.767 175.700 174.900 0.054 0.000 1.024 9 G CA 0.088 45.227 45.100 0.066 0.000 0.784 9 G HN 1.556 nan 8.290 nan 0.000 0.507 10 A N -0.259 122.588 122.820 0.045 0.000 2.259 10 A HA 0.540 4.871 4.320 0.017 0.000 0.208 10 A C 2.342 179.943 177.584 0.029 0.000 1.201 10 A CA 1.619 53.674 52.037 0.030 0.000 0.824 10 A CB -0.240 18.770 19.000 0.017 0.000 0.838 10 A HN 1.434 nan 8.150 nan 0.000 0.485 11 G N -0.435 108.388 108.800 0.039 0.000 2.534 11 G HA2 0.206 4.177 3.960 0.017 0.000 0.217 11 G HA3 0.206 4.177 3.960 0.017 0.000 0.217 11 G C 0.582 175.501 174.900 0.032 0.000 1.128 11 G CA 0.890 46.011 45.100 0.036 0.000 0.784 11 G HN 0.790 nan 8.290 nan 0.000 0.542 12 Q N -3.325 116.494 119.800 0.033 0.000 2.832 12 Q HA 0.479 4.830 4.340 0.017 0.000 0.322 12 Q C 0.594 176.612 176.000 0.030 0.000 0.842 12 Q CA -0.383 55.437 55.803 0.029 0.000 0.780 12 Q CB 0.335 29.091 28.738 0.030 0.000 1.411 12 Q HN 0.799 nan 8.270 nan 0.000 0.490 13 G N 0.895 109.711 108.800 0.028 0.000 2.652 13 G HA2 -0.365 3.605 3.960 0.017 0.000 0.318 13 G HA3 -0.365 3.605 3.960 0.017 0.000 0.318 13 G C 0.755 175.671 174.900 0.027 0.000 1.295 13 G CA 0.768 45.886 45.100 0.031 0.000 0.999 13 G HN 0.789 nan 8.290 nan 0.000 0.548 14 I N 1.703 122.296 120.570 0.039 0.000 2.226 14 I HA -0.082 4.098 4.170 0.017 0.000 0.245 14 I C 3.122 179.249 176.117 0.017 0.000 1.100 14 I CA 1.783 63.103 61.300 0.033 0.000 1.374 14 I CB -0.835 37.215 38.000 0.084 0.000 1.057 14 I HN 0.622 nan 8.210 nan 0.000 0.413 15 G N 0.948 109.771 108.800 0.038 0.000 2.440 15 G HA2 -0.309 3.662 3.960 0.017 0.000 0.218 15 G HA3 -0.309 3.662 3.960 0.017 0.000 0.218 15 G C 1.710 176.611 174.900 0.002 0.000 1.154 15 G CA 0.973 46.089 45.100 0.027 0.000 0.767 15 G HN 0.334 nan 8.290 nan 0.000 0.552 16 K N 0.576 120.982 120.400 0.008 0.000 2.026 16 K HA 0.057 4.387 4.320 0.017 0.000 0.208 16 K C 2.809 179.403 176.600 -0.010 0.000 1.048 16 K CA 1.291 57.580 56.287 0.003 0.000 0.929 16 K CB -0.364 32.142 32.500 0.010 0.000 0.713 16 K HN 0.188 nan 8.250 nan 0.000 0.439 17 A N 1.476 124.287 122.820 -0.014 0.000 1.908 17 A HA -0.161 4.169 4.320 0.017 0.000 0.218 17 A C 2.109 179.664 177.584 -0.048 0.000 1.181 17 A CA 1.642 53.663 52.037 -0.026 0.000 0.627 17 A CB -0.625 18.359 19.000 -0.027 0.000 0.818 17 A HN 0.382 nan 8.150 nan 0.000 0.445 18 I N -0.382 120.145 120.570 -0.071 0.000 2.179 18 I HA -0.293 3.887 4.170 0.017 0.000 0.242 18 I C 3.009 179.071 176.117 -0.092 0.000 1.088 18 I CA 1.062 62.294 61.300 -0.113 0.000 1.357 18 I CB -0.405 37.503 38.000 -0.152 0.000 1.051 18 I HN 0.374 nan 8.210 nan 0.000 0.409 19 A N 1.087 123.868 122.820 -0.064 0.000 1.883 19 A HA -0.188 4.143 4.320 0.017 0.000 0.217 19 A C 2.297 179.865 177.584 -0.027 0.000 1.186 19 A CA 1.550 53.557 52.037 -0.051 0.000 0.624 19 A CB -0.934 18.050 19.000 -0.027 0.000 0.822 19 A HN 0.392 nan 8.150 nan 0.000 0.444 20 L N -1.309 119.904 121.223 -0.017 0.000 2.046 20 L HA -0.185 4.166 4.340 0.017 0.000 0.208 20 L C 2.770 179.643 176.870 0.004 0.000 1.077 20 L CA 1.711 56.551 54.840 -0.000 0.000 0.747 20 L CB -0.488 41.571 42.059 -0.000 0.000 0.896 20 L HN 0.381 nan 8.230 nan 0.000 0.432 21 R N 0.574 121.067 120.500 -0.013 0.000 2.075 21 R HA -0.143 4.208 4.340 0.017 0.000 0.232 21 R C 2.057 178.370 176.300 0.022 0.000 1.126 21 R CA 1.537 57.635 56.100 -0.004 0.000 0.963 21 R CB -0.741 29.542 30.300 -0.029 0.000 0.858 21 R HN 0.089 nan 8.270 nan 0.000 0.435 22 L N -0.079 121.138 121.223 -0.010 0.000 2.083 22 L HA -0.100 4.250 4.340 0.017 0.000 0.209 22 L C 2.275 179.254 176.870 0.182 0.000 1.083 22 L CA 1.289 56.145 54.840 0.026 0.000 0.752 22 L CB -0.667 41.267 42.059 -0.209 0.000 0.899 22 L HN 0.054 nan 8.230 nan 0.000 0.433 23 V N -0.633 119.341 119.914 0.100 0.000 2.358 23 V HA -0.303 3.827 4.120 0.017 0.000 0.246 23 V C 2.559 178.710 176.094 0.096 0.000 1.047 23 V CA 1.800 64.165 62.300 0.110 0.000 1.035 23 V CB -0.534 31.329 31.823 0.067 0.000 0.658 23 V HN 0.471 nan 8.190 nan 0.000 0.452 24 K N -0.108 120.334 120.400 0.071 0.000 2.147 24 K HA -0.217 4.114 4.320 0.017 0.000 0.205 24 K C 1.606 178.242 176.600 0.061 0.000 1.049 24 K CA 1.705 58.023 56.287 0.052 0.000 0.936 24 K CB -0.168 32.354 32.500 0.036 0.000 0.722 24 K HN 0.425 nan 8.250 nan 0.000 0.446 25 D N -0.842 119.622 120.400 0.106 0.000 2.348 25 D HA -0.017 4.634 4.640 0.017 0.000 0.216 25 D C 1.026 177.350 176.300 0.040 0.000 0.970 25 D CA 1.261 55.329 54.000 0.114 0.000 0.889 25 D CB 0.538 41.481 40.800 0.239 0.000 0.912 25 D HN 0.551 nan 8.370 nan 0.000 0.524 26 G N -0.443 108.386 108.800 0.048 0.000 2.175 26 G HA2 -0.214 3.756 3.960 0.017 0.000 0.182 26 G HA3 -0.214 3.756 3.960 0.017 0.000 0.182 26 G C 0.057 174.898 174.900 -0.098 0.000 1.003 26 G CA -0.628 44.438 45.100 -0.057 0.000 0.666 26 G HN 0.193 nan 8.290 nan 0.000 0.506 27 F N 1.562 121.505 119.950 -0.013 0.000 2.375 27 F HA 0.692 5.229 4.527 0.017 0.000 0.333 27 F C 0.893 176.691 175.800 -0.004 0.000 1.104 27 F CA 0.069 58.057 58.000 -0.020 0.000 1.149 27 F CB 1.535 40.508 39.000 -0.045 0.000 1.190 27 F HN 0.259 nan 8.300 nan 0.000 0.533 28 A N 2.421 125.364 122.820 0.204 0.000 2.309 28 A HA 0.724 5.054 4.320 0.017 0.000 0.298 28 A C -0.970 176.646 177.584 0.054 0.000 1.165 28 A CA -0.518 51.574 52.037 0.090 0.000 0.821 28 A CB 0.563 19.597 19.000 0.056 0.000 1.102 28 A HN 0.541 nan 8.150 nan 0.000 0.500 29 V N 1.156 121.061 119.914 -0.016 0.000 2.735 29 V HA 0.701 4.831 4.120 0.017 0.000 0.310 29 V C 0.346 176.413 176.094 -0.046 0.000 1.061 29 V CA -0.497 61.787 62.300 -0.028 0.000 0.913 29 V CB 1.817 33.625 31.823 -0.025 0.000 1.005 29 V HN 1.188 nan 8.190 nan 0.000 0.428 30 A N 4.903 127.711 122.820 -0.019 0.000 2.252 30 A HA 0.723 5.053 4.320 0.017 0.000 0.309 30 A C -0.401 177.189 177.584 0.010 0.000 1.285 30 A CA -0.417 51.623 52.037 0.005 0.000 0.900 30 A CB 0.112 19.146 19.000 0.057 0.000 1.157 30 A HN 0.619 nan 8.150 nan 0.000 0.536 31 I N 3.119 123.693 120.570 0.008 0.000 2.269 31 I HA 0.276 4.456 4.170 0.017 0.000 0.293 31 I C 0.788 176.920 176.117 0.026 0.000 1.106 31 I CA 0.089 61.397 61.300 0.014 0.000 1.248 31 I CB -0.143 37.864 38.000 0.012 0.000 1.444 31 I HN 0.640 nan 8.210 nan 0.000 0.497 32 A N 6.053 128.894 122.820 0.036 0.000 2.274 32 A HA 0.640 4.971 4.320 0.017 0.000 0.309 32 A C -0.207 177.413 177.584 0.059 0.000 1.226 32 A CA -0.337 51.729 52.037 0.048 0.000 0.853 32 A CB 1.029 20.064 19.000 0.058 0.000 1.146 32 A HN 0.687 nan 8.150 nan 0.000 0.518 33 D N 0.546 120.985 120.400 0.066 0.000 2.623 33 D HA 0.106 4.756 4.640 0.017 0.000 0.241 33 D C -0.289 176.082 176.300 0.118 0.000 1.241 33 D CA -0.354 53.703 54.000 0.094 0.000 0.788 33 D CB 1.096 41.941 40.800 0.076 0.000 1.413 33 D HN 0.397 nan 8.370 nan 0.000 0.429 34 Y N 2.443 122.761 120.300 0.030 0.000 2.314 34 Y HA 0.078 4.639 4.550 0.018 0.000 0.293 34 Y C 0.798 176.712 175.900 0.023 0.000 1.129 34 Y CA 1.136 59.254 58.100 0.029 0.000 1.201 34 Y CB 0.116 38.595 38.460 0.031 0.000 0.999 34 Y HN 0.340 nan 8.280 nan 0.000 0.541 35 N N 1.090 119.846 118.700 0.093 0.000 2.439 35 N HA -0.016 4.735 4.740 0.017 0.000 0.243 35 N C 0.422 175.921 175.510 -0.018 0.000 1.088 35 N CA -0.020 53.041 53.050 0.018 0.000 0.940 35 N CB 0.440 38.978 38.487 0.086 0.000 1.180 35 N HN 0.267 nan 8.380 nan 0.000 0.505 36 D N 3.376 123.735 120.400 -0.069 0.000 2.123 36 D HA -0.169 4.482 4.640 0.017 0.000 0.196 36 D C 1.816 178.104 176.300 -0.019 0.000 0.992 36 D CA 1.621 55.593 54.000 -0.047 0.000 0.833 36 D CB 0.187 40.948 40.800 -0.066 0.000 0.954 36 D HN 0.653 nan 8.370 nan 0.000 0.455 37 A N -0.402 122.409 122.820 -0.015 0.000 1.858 37 A HA -0.167 4.164 4.320 0.017 0.000 0.216 37 A C 2.424 180.012 177.584 0.008 0.000 1.190 37 A CA 2.831 54.867 52.037 -0.002 0.000 0.617 37 A CB -1.411 17.589 19.000 0.001 0.000 0.827 37 A HN 0.458 nan 8.150 nan 0.000 0.443 38 T N -2.242 112.321 114.554 0.015 0.000 2.904 38 T HA 0.161 4.522 4.350 0.017 0.000 0.267 38 T C 1.916 176.629 174.700 0.020 0.000 1.059 38 T CA 1.487 63.599 62.100 0.021 0.000 1.137 38 T CB -0.495 68.391 68.868 0.030 0.000 0.879 38 T HN 0.547 nan 8.240 nan 0.000 0.467 39 A N 2.356 125.187 122.820 0.019 0.000 1.877 39 A HA -0.044 4.286 4.320 0.017 0.000 0.216 39 A C 2.438 180.031 177.584 0.015 0.000 1.186 39 A CA 1.609 53.657 52.037 0.019 0.000 0.620 39 A CB -0.589 18.421 19.000 0.017 0.000 0.822 39 A HN 0.562 nan 8.150 nan 0.000 0.443 40 K N -0.338 120.068 120.400 0.011 0.000 2.097 40 K HA 0.005 4.335 4.320 0.017 0.000 0.205 40 K C 2.259 178.867 176.600 0.014 0.000 1.050 40 K CA 0.967 57.261 56.287 0.011 0.000 0.938 40 K CB -0.284 32.220 32.500 0.007 0.000 0.718 40 K HN 0.443 nan 8.250 nan 0.000 0.442 41 A N 0.951 123.779 122.820 0.014 0.000 1.902 41 A HA -0.113 4.218 4.320 0.017 0.000 0.217 41 A C 2.338 179.932 177.584 0.016 0.000 1.181 41 A CA 1.335 53.381 52.037 0.014 0.000 0.623 41 A CB -0.541 18.467 19.000 0.014 0.000 0.818 41 A HN 0.063 nan 8.150 nan 0.000 0.443 42 V N -0.254 119.670 119.914 0.017 0.000 2.379 42 V HA -0.183 3.948 4.120 0.017 0.000 0.245 42 V C 3.045 179.149 176.094 0.018 0.000 1.044 42 V CA 1.742 64.052 62.300 0.017 0.000 1.036 42 V CB -1.172 30.661 31.823 0.016 0.000 0.664 42 V HN 0.601 nan 8.190 nan 0.000 0.453 43 A N -0.527 122.304 122.820 0.018 0.000 1.908 43 A HA -0.253 4.077 4.320 0.017 0.000 0.218 43 A C 2.568 180.169 177.584 0.029 0.000 1.181 43 A CA 2.321 54.371 52.037 0.022 0.000 0.627 43 A CB -0.813 18.199 19.000 0.020 0.000 0.818 43 A HN 0.484 nan 8.150 nan 0.000 0.445 44 S N -0.658 115.057 115.700 0.025 0.000 2.368 44 S HA -0.229 4.251 4.470 0.017 0.000 0.225 44 S C 2.051 176.666 174.600 0.026 0.000 1.030 44 S CA 1.715 59.930 58.200 0.026 0.000 0.999 44 S CB -0.371 62.842 63.200 0.021 0.000 0.844 44 S HN 0.695 nan 8.310 nan 0.000 0.459 45 E N 0.204 120.417 120.200 0.022 0.000 2.085 45 E HA -0.152 4.209 4.350 0.017 0.000 0.194 45 E C 1.998 178.613 176.600 0.025 0.000 0.994 45 E CA 1.538 57.951 56.400 0.021 0.000 0.801 45 E CB -0.269 29.442 29.700 0.018 0.000 0.743 45 E HN 0.666 nan 8.360 nan 0.000 0.453 46 I N 1.261 121.849 120.570 0.029 0.000 2.202 46 I HA -0.266 3.914 4.170 0.017 0.000 0.242 46 I C 2.125 178.271 176.117 0.047 0.000 1.091 46 I CA 0.881 62.203 61.300 0.037 0.000 1.368 46 I CB -0.364 37.659 38.000 0.038 0.000 1.058 46 I HN 0.158 nan 8.210 nan 0.000 0.410 47 N N 0.662 119.393 118.700 0.052 0.000 2.244 47 N HA -0.178 4.573 4.740 0.017 0.000 0.183 47 N C 1.805 177.339 175.510 0.040 0.000 1.016 47 N CA 1.099 54.184 53.050 0.059 0.000 0.866 47 N CB -0.257 38.269 38.487 0.066 0.000 0.980 47 N HN 0.503 nan 8.380 nan 0.000 0.430 48 Q N 0.186 120.005 119.800 0.031 0.000 2.167 48 Q HA 0.068 4.418 4.340 0.017 0.000 0.202 48 Q C 1.337 177.349 176.000 0.021 0.000 0.970 48 Q CA 1.157 56.974 55.803 0.023 0.000 0.855 48 Q CB 0.014 28.764 28.738 0.020 0.000 0.911 48 Q HN 0.336 nan 8.270 nan 0.000 0.438 49 A N -0.422 122.412 122.820 0.024 0.000 2.307 49 A HA 0.377 4.707 4.320 0.017 0.000 0.218 49 A C 1.326 178.924 177.584 0.023 0.000 1.228 49 A CA 0.671 52.721 52.037 0.021 0.000 0.857 49 A CB -0.052 18.961 19.000 0.022 0.000 0.897 49 A HN 0.431 nan 8.150 nan 0.000 0.495 50 G N -1.973 106.843 108.800 0.026 0.000 2.176 50 G HA2 -0.055 3.916 3.960 0.017 0.000 0.232 50 G HA3 -0.055 3.916 3.960 0.017 0.000 0.232 50 G C 0.776 175.699 174.900 0.038 0.000 0.986 50 G CA 0.207 45.322 45.100 0.024 0.000 0.643 50 G HN 1.310 nan 8.290 nan 0.000 0.522 51 G N -1.005 107.828 108.800 0.056 0.000 2.563 51 G HA2 0.516 4.487 3.960 0.017 0.000 0.283 51 G HA3 0.516 4.487 3.960 0.017 0.000 0.283 51 G C -0.529 174.459 174.900 0.148 0.000 1.309 51 G CA 0.007 45.159 45.100 0.087 0.000 1.022 51 G HN 0.755 nan 8.290 nan 0.000 0.501 52 H N -0.871 118.219 119.070 0.033 0.000 2.860 52 H HA 0.681 5.248 4.556 0.018 0.000 0.312 52 H C -0.483 174.871 175.328 0.044 0.000 0.995 52 H CA -0.269 55.801 56.048 0.036 0.000 1.311 52 H CB 0.620 30.403 29.762 0.037 0.000 1.478 52 H HN 0.661 nan 8.280 nan 0.000 0.508 53 A N 3.806 126.652 122.820 0.043 0.000 2.556 53 A HA 0.730 5.060 4.320 0.017 0.000 0.294 53 A C -1.445 176.114 177.584 -0.041 0.000 1.091 53 A CA -0.534 51.469 52.037 -0.056 0.000 0.704 53 A CB 1.848 20.851 19.000 0.005 0.000 1.300 53 A HN 0.556 nan 8.150 nan 0.000 0.406 54 V N 0.509 120.391 119.914 -0.053 0.000 2.808 54 V HA 0.762 4.892 4.120 0.017 0.000 0.308 54 V C -0.038 176.055 176.094 -0.001 0.000 1.099 54 V CA 0.040 62.330 62.300 -0.016 0.000 0.920 54 V CB 1.732 33.540 31.823 -0.024 0.000 1.014 54 V HN 1.932 nan 8.190 nan 0.000 0.425 55 A N 5.442 128.268 122.820 0.010 0.000 2.327 55 A HA 0.798 5.128 4.320 0.017 0.000 0.283 55 A C -0.801 176.791 177.584 0.013 0.000 1.127 55 A CA -0.355 51.689 52.037 0.012 0.000 0.810 55 A CB 1.137 20.144 19.000 0.011 0.000 1.066 55 A HN 1.197 nan 8.150 nan 0.000 0.492 56 V N 3.248 123.172 119.914 0.017 0.000 2.524 56 V HA 0.282 4.413 4.120 0.017 0.000 0.297 56 V C 0.009 176.114 176.094 0.018 0.000 1.035 56 V CA -0.774 61.536 62.300 0.018 0.000 0.867 56 V CB 1.597 33.436 31.823 0.027 0.000 1.004 56 V HN 0.965 nan 8.190 nan 0.000 0.426 57 K N 3.772 124.175 120.400 0.005 0.000 2.297 57 K HA 0.684 5.015 4.320 0.017 0.000 0.286 57 K C -1.153 175.455 176.600 0.013 0.000 1.053 57 K CA -0.097 56.186 56.287 -0.007 0.000 0.940 57 K CB 1.383 33.858 32.500 -0.040 0.000 1.019 57 K HN 0.533 nan 8.250 nan 0.000 0.475 58 V N 3.549 123.489 119.914 0.043 0.000 3.023 58 V HA 0.188 4.318 4.120 0.017 0.000 0.294 58 V C -2.109 174.082 176.094 0.162 0.000 1.324 58 V CA -0.888 61.462 62.300 0.083 0.000 0.979 58 V CB 2.065 33.935 31.823 0.078 0.000 1.093 58 V HN 0.945 nan 8.190 nan 0.000 0.434 59 D N 4.433 124.952 120.400 0.199 0.000 2.412 59 D HA 0.280 4.931 4.640 0.017 0.000 0.224 59 D C 1.156 177.575 176.300 0.198 0.000 1.093 59 D CA 0.303 54.470 54.000 0.278 0.000 0.850 59 D CB 1.774 42.765 40.800 0.319 0.000 1.046 59 D HN 0.712 nan 8.370 nan 0.000 0.507 60 V N 2.364 122.382 119.914 0.174 0.000 2.828 60 V HA -0.184 3.946 4.120 0.017 0.000 0.260 60 V C 1.773 178.024 176.094 0.261 0.000 1.101 60 V CA 1.932 64.343 62.300 0.184 0.000 1.123 60 V CB -1.182 30.711 31.823 0.116 0.000 0.704 60 V HN 0.528 nan 8.190 nan 0.000 0.493 61 S N -0.127 115.699 115.700 0.211 0.000 2.515 61 S HA -0.056 4.425 4.470 0.017 0.000 0.231 61 S C 0.678 175.511 174.600 0.388 0.000 0.987 61 S CA 0.731 59.084 58.200 0.255 0.000 0.936 61 S CB -0.684 62.603 63.200 0.144 0.000 0.766 61 S HN 0.759 nan 8.310 nan 0.000 0.528 62 D N 0.853 121.426 120.400 0.287 0.000 2.373 62 D HA 0.342 4.993 4.640 0.017 0.000 0.227 62 D C 1.037 177.353 176.300 0.028 0.000 1.091 62 D CA -0.657 53.433 54.000 0.149 0.000 0.840 62 D CB 0.966 41.824 40.800 0.096 0.000 1.060 62 D HN 0.072 nan 8.370 nan 0.000 0.502 63 R N 2.901 123.164 120.500 -0.394 0.000 2.094 63 R HA -0.175 4.176 4.340 0.017 0.000 0.239 63 R C 0.725 176.919 176.300 -0.176 0.000 1.137 63 R CA 1.760 57.405 56.100 -0.758 0.000 0.943 63 R CB 0.031 29.495 30.300 -1.393 0.000 0.850 63 R HN 0.572 nan 8.270 nan 0.000 0.433 64 D N 0.232 120.519 120.400 -0.188 0.000 2.144 64 D HA -0.178 4.473 4.640 0.017 0.000 0.199 64 D C 1.997 178.311 176.300 0.024 0.000 0.984 64 D CA 1.190 55.132 54.000 -0.096 0.000 0.834 64 D CB -0.195 40.529 40.800 -0.126 0.000 0.955 64 D HN 0.447 nan 8.370 nan 0.000 0.465 65 Q N 0.194 120.012 119.800 0.030 0.000 2.124 65 Q HA -0.087 4.264 4.340 0.017 0.000 0.202 65 Q C 2.416 178.466 176.000 0.083 0.000 0.977 65 Q CA 0.715 56.553 55.803 0.057 0.000 0.850 65 Q CB 0.126 28.906 28.738 0.070 0.000 0.901 65 Q HN 0.157 nan 8.270 nan 0.000 0.429 66 V N 0.216 120.200 119.914 0.118 0.000 2.295 66 V HA -0.243 3.887 4.120 0.017 0.000 0.246 66 V C 1.855 177.957 176.094 0.014 0.000 1.049 66 V CA 1.711 64.066 62.300 0.091 0.000 1.024 66 V CB -0.583 31.333 31.823 0.155 0.000 0.648 66 V HN 0.255 nan 8.190 nan 0.000 0.447 67 F N 0.825 120.734 119.950 -0.068 0.000 2.095 67 F HA -0.168 4.370 4.527 0.017 0.000 0.298 67 F C 2.457 178.193 175.800 -0.107 0.000 1.104 67 F CA 1.585 59.521 58.000 -0.107 0.000 1.232 67 F CB -0.964 37.965 39.000 -0.119 0.000 0.987 67 F HN 0.088 nan 8.300 nan 0.000 0.475 68 A N -0.145 122.742 122.820 0.113 0.000 1.908 68 A HA -0.117 4.214 4.320 0.017 0.000 0.218 68 A C 2.401 179.986 177.584 0.001 0.000 1.181 68 A CA 1.870 53.931 52.037 0.038 0.000 0.627 68 A CB -1.325 17.692 19.000 0.029 0.000 0.818 68 A HN 0.328 nan 8.150 nan 0.000 0.445 69 A N -0.654 122.166 122.820 0.001 0.000 1.898 69 A HA 0.018 4.348 4.320 0.017 0.000 0.216 69 A C 2.230 179.787 177.584 -0.045 0.000 1.181 69 A CA 1.745 53.779 52.037 -0.005 0.000 0.620 69 A CB -0.922 18.089 19.000 0.018 0.000 0.819 69 A HN 0.391 nan 8.150 nan 0.000 0.442 70 V N 0.286 120.119 119.914 -0.135 0.000 2.343 70 V HA -0.202 3.928 4.120 0.017 0.000 0.247 70 V C 2.570 178.473 176.094 -0.319 0.000 1.051 70 V CA 2.099 64.205 62.300 -0.324 0.000 1.036 70 V CB -0.687 30.779 31.823 -0.596 0.000 0.654 70 V HN 0.503 nan 8.190 nan 0.000 0.451 71 E N -0.164 119.915 120.200 -0.201 0.000 2.106 71 E HA -0.248 4.112 4.350 0.017 0.000 0.192 71 E C 2.190 178.755 176.600 -0.058 0.000 0.984 71 E CA 1.343 57.666 56.400 -0.129 0.000 0.806 71 E CB -0.269 29.393 29.700 -0.063 0.000 0.750 71 E HN 0.734 nan 8.360 nan 0.000 0.458 72 Q N 0.436 120.216 119.800 -0.033 0.000 2.084 72 Q HA -0.145 4.205 4.340 0.017 0.000 0.202 72 Q C 2.041 178.052 176.000 0.020 0.000 0.978 72 Q CA 1.693 57.495 55.803 -0.001 0.000 0.844 72 Q CB -0.075 28.666 28.738 0.005 0.000 0.898 72 Q HN 0.199 nan 8.270 nan 0.000 0.426 73 A N 1.049 123.888 122.820 0.032 0.000 1.898 73 A HA -0.198 4.132 4.320 0.017 0.000 0.216 73 A C 2.119 179.782 177.584 0.132 0.000 1.181 73 A CA 1.459 53.551 52.037 0.092 0.000 0.620 73 A CB -0.641 18.463 19.000 0.174 0.000 0.819 73 A HN 0.437 nan 8.150 nan 0.000 0.442 74 R N -0.022 120.543 120.500 0.108 0.000 2.083 74 R HA -0.168 4.182 4.340 0.017 0.000 0.237 74 R C 2.112 178.471 176.300 0.099 0.000 1.137 74 R CA 2.028 58.211 56.100 0.138 0.000 0.951 74 R CB -0.227 30.076 30.300 0.005 0.000 0.851 74 R HN 0.544 nan 8.270 nan 0.000 0.434 75 K N -0.949 119.483 120.400 0.053 0.000 2.001 75 K HA -0.053 4.277 4.320 0.017 0.000 0.208 75 K C 2.117 178.755 176.600 0.064 0.000 1.048 75 K CA 1.968 58.285 56.287 0.050 0.000 0.932 75 K CB -0.157 32.360 32.500 0.029 0.000 0.715 75 K HN 0.167 nan 8.250 nan 0.000 0.437 76 T N 1.787 116.377 114.554 0.061 0.000 2.746 76 T HA -0.055 4.305 4.350 0.017 0.000 0.267 76 T C 1.677 176.432 174.700 0.091 0.000 1.039 76 T CA 1.044 63.185 62.100 0.068 0.000 1.142 76 T CB -0.055 68.842 68.868 0.049 0.000 0.866 76 T HN 0.102 nan 8.240 nan 0.000 0.444 77 L N 0.126 121.397 121.223 0.080 0.000 2.567 77 L HA 0.302 4.653 4.340 0.017 0.000 0.225 77 L C 1.723 178.673 176.870 0.133 0.000 1.119 77 L CA 0.226 55.116 54.840 0.083 0.000 0.871 77 L CB -0.322 41.747 42.059 0.018 0.000 1.036 77 L HN 0.471 nan 8.230 nan 0.000 0.459 78 G N 0.408 109.284 108.800 0.125 0.000 2.182 78 G HA2 -0.040 3.930 3.960 0.017 0.000 0.248 78 G HA3 -0.040 3.930 3.960 0.017 0.000 0.248 78 G C 0.341 175.326 174.900 0.142 0.000 1.042 78 G CA 0.016 45.188 45.100 0.121 0.000 0.775 78 G HN 0.747 nan 8.290 nan 0.000 0.501 79 G N -1.865 107.045 108.800 0.182 0.000 2.341 79 G HA2 0.597 4.567 3.960 0.017 0.000 0.293 79 G HA3 0.597 4.567 3.960 0.017 0.000 0.293 79 G C -1.494 173.629 174.900 0.372 0.000 1.298 79 G CA -0.008 45.240 45.100 0.247 0.000 0.868 79 G HN 1.497 nan 8.290 nan 0.000 0.540 80 F N 0.983 121.079 119.950 0.244 0.000 2.881 80 F HA 0.499 5.036 4.527 0.017 0.000 0.348 80 F C -0.417 175.692 175.800 0.515 0.000 1.240 80 F CA -0.760 57.411 58.000 0.285 0.000 1.130 80 F CB 1.860 40.965 39.000 0.175 0.000 1.417 80 F HN 0.432 nan 8.300 nan 0.000 0.585 81 D N 3.115 123.573 120.400 0.096 0.000 2.473 81 D HA 0.261 4.912 4.640 0.017 0.000 0.242 81 D C -0.573 175.772 176.300 0.076 0.000 1.106 81 D CA 0.672 54.763 54.000 0.153 0.000 0.854 81 D CB 1.924 42.769 40.800 0.075 0.000 1.192 81 D HN 0.128 nan 8.370 nan 0.000 0.503 82 V N 1.787 121.610 119.914 -0.152 0.000 2.851 82 V HA 0.416 4.546 4.120 0.017 0.000 0.307 82 V C -0.985 174.919 176.094 -0.317 0.000 1.129 82 V CA -0.851 61.369 62.300 -0.134 0.000 0.932 82 V CB 3.264 34.944 31.823 -0.239 0.000 1.024 82 V HN -0.021 nan 8.190 nan 0.000 0.426 83 I N 3.880 124.417 120.570 -0.055 0.000 2.498 83 I HA 0.690 4.870 4.170 0.017 0.000 0.290 83 I C -1.263 174.865 176.117 0.018 0.000 1.032 83 I CA -0.698 60.603 61.300 0.002 0.000 1.073 83 I CB 1.981 40.092 38.000 0.186 0.000 1.251 83 I HN 0.418 nan 8.210 nan 0.000 0.426 84 V N 7.076 126.995 119.914 0.008 0.000 2.326 84 V HA 0.346 4.476 4.120 0.017 0.000 0.281 84 V C -0.221 175.916 176.094 0.071 0.000 1.015 84 V CA -0.788 61.541 62.300 0.047 0.000 0.823 84 V CB 1.031 32.861 31.823 0.011 0.000 1.009 84 V HN 0.630 nan 8.190 nan 0.000 0.436 85 N N 3.953 122.692 118.700 0.066 0.000 2.739 85 N HA 0.069 4.819 4.740 0.017 0.000 0.266 85 N C 0.828 176.359 175.510 0.035 0.000 1.168 85 N CA 0.111 53.181 53.050 0.034 0.000 1.055 85 N CB 0.654 39.137 38.487 -0.007 0.000 1.393 85 N HN 0.747 nan 8.380 nan 0.000 0.514 86 N N 1.165 119.912 118.700 0.078 0.000 2.454 86 N HA 0.036 4.787 4.740 0.017 0.000 0.177 86 N C 0.284 175.834 175.510 0.066 0.000 1.049 86 N CA -0.165 52.953 53.050 0.113 0.000 0.887 86 N CB 0.278 38.871 38.487 0.177 0.000 1.095 86 N HN 0.378 nan 8.380 nan 0.000 0.446 87 A N -0.214 122.638 122.820 0.052 0.000 2.565 87 A HA 0.493 4.823 4.320 0.017 0.000 0.237 87 A C 0.602 178.201 177.584 0.024 0.000 1.053 87 A CA 0.763 52.826 52.037 0.044 0.000 0.755 87 A CB -0.532 18.497 19.000 0.049 0.000 0.980 87 A HN 0.470 nan 8.150 nan 0.000 0.506 88 G N -0.408 108.410 108.800 0.029 0.000 2.547 88 G HA2 0.650 4.621 3.960 0.017 0.000 0.291 88 G HA3 0.650 4.621 3.960 0.017 0.000 0.291 88 G C -0.942 173.979 174.900 0.034 0.000 1.471 88 G CA 0.120 45.239 45.100 0.033 0.000 0.798 88 G HN 2.008 nan 8.290 nan 0.000 0.504 89 V N -2.809 117.134 119.914 0.047 0.000 2.914 89 V HA 0.976 5.107 4.120 0.017 0.000 0.314 89 V C 0.118 176.228 176.094 0.027 0.000 1.084 89 V CA -0.658 61.648 62.300 0.011 0.000 0.963 89 V CB 1.746 33.565 31.823 -0.007 0.000 1.025 89 V HN 2.258 nan 8.190 nan 0.000 0.432 90 A N 3.204 125.952 122.820 -0.120 0.000 3.409 90 A HA 0.709 5.040 4.320 0.017 0.000 0.282 90 A C -2.505 174.933 177.584 -0.244 0.000 1.064 90 A CA -1.042 50.795 52.037 -0.333 0.000 0.889 90 A CB 0.220 18.644 19.000 -0.959 0.000 1.251 90 A HN 0.770 nan 8.150 nan 0.000 0.538 91 P HA 0.199 nan 4.420 nan 0.000 0.275 91 P C 0.228 177.494 177.300 -0.055 0.000 1.227 91 P CA 0.228 63.282 63.100 -0.078 0.000 0.781 91 P CB 1.539 33.223 31.700 -0.026 0.000 0.906 92 S N 1.593 117.247 115.700 -0.077 0.000 2.565 92 S HA 0.362 4.842 4.470 0.017 0.000 0.276 92 S C -0.007 174.600 174.600 0.010 0.000 1.326 92 S CA -0.118 58.062 58.200 -0.033 0.000 1.045 92 S CB -0.472 62.691 63.200 -0.061 0.000 0.918 92 S HN 0.602 nan 8.310 nan 0.000 0.505 93 T N 3.032 117.615 114.554 0.047 0.000 3.077 93 T HA 0.478 4.838 4.350 0.017 0.000 0.359 93 T C -3.091 171.638 174.700 0.049 0.000 1.108 93 T CA -1.732 60.396 62.100 0.047 0.000 1.170 93 T CB 0.991 69.897 68.868 0.063 0.000 1.045 93 T HN 0.321 nan 8.240 nan 0.000 0.505 94 P HA 0.212 nan 4.420 nan 0.000 0.263 94 P C 1.274 178.592 177.300 0.031 0.000 1.195 94 P CA -0.329 62.794 63.100 0.038 0.000 0.762 94 P CB 0.478 32.196 31.700 0.029 0.000 0.799 95 I N 3.018 123.607 120.570 0.032 0.000 2.185 95 I HA -0.310 3.870 4.170 0.017 0.000 0.246 95 I C 2.241 178.366 176.117 0.013 0.000 1.088 95 I CA 1.673 62.987 61.300 0.022 0.000 1.347 95 I CB -0.467 37.545 38.000 0.019 0.000 1.041 95 I HN 0.526 nan 8.210 nan 0.000 0.415 96 E N 1.041 121.249 120.200 0.012 0.000 2.338 96 E HA -0.185 4.175 4.350 0.017 0.000 0.197 96 E C 1.730 178.333 176.600 0.005 0.000 1.007 96 E CA 1.631 58.035 56.400 0.007 0.000 0.849 96 E CB -0.357 29.347 29.700 0.007 0.000 0.774 96 E HN 0.586 nan 8.360 nan 0.000 0.506 97 S N 0.322 116.027 115.700 0.008 0.000 2.540 97 S HA 0.231 4.711 4.470 0.017 0.000 0.218 97 S C 1.032 175.636 174.600 0.005 0.000 0.977 97 S CA -0.614 57.590 58.200 0.006 0.000 0.918 97 S CB -0.485 62.719 63.200 0.007 0.000 0.806 97 S HN 0.132 nan 8.310 nan 0.000 0.496 98 I N 3.886 124.460 120.570 0.007 0.000 2.683 98 I HA 0.115 4.295 4.170 0.017 0.000 0.286 98 I C 0.877 176.991 176.117 -0.004 0.000 1.175 98 I CA 0.215 61.518 61.300 0.005 0.000 1.429 98 I CB 0.533 38.536 38.000 0.005 0.000 1.371 98 I HN 0.327 nan 8.210 nan 0.000 0.569 99 T N 2.710 117.261 114.554 -0.005 0.000 2.930 99 T HA 0.419 4.779 4.350 0.017 0.000 0.290 99 T C -2.143 172.546 174.700 -0.019 0.000 1.052 99 T CA -1.963 60.131 62.100 -0.011 0.000 1.017 99 T CB 1.988 70.852 68.868 -0.006 0.000 1.137 99 T HN 0.209 nan 8.240 nan 0.000 0.511 100 P HA -0.017 nan 4.420 nan 0.000 0.217 100 P C 1.117 178.403 177.300 -0.022 0.000 1.150 100 P CA 0.930 64.010 63.100 -0.033 0.000 0.832 100 P CB 0.095 31.778 31.700 -0.028 0.000 0.787 101 E N -0.602 119.592 120.200 -0.009 0.000 2.077 101 E HA -0.135 4.225 4.350 0.017 0.000 0.193 101 E C 1.988 178.593 176.600 0.009 0.000 0.989 101 E CA 0.981 57.382 56.400 0.000 0.000 0.800 101 E CB -1.000 28.701 29.700 0.002 0.000 0.746 101 E HN 0.256 nan 8.360 nan 0.000 0.452 102 I N -0.010 120.566 120.570 0.009 0.000 2.226 102 I HA -0.245 3.935 4.170 0.017 0.000 0.245 102 I C 2.018 178.164 176.117 0.047 0.000 1.100 102 I CA 0.751 62.066 61.300 0.025 0.000 1.374 102 I CB -0.222 37.792 38.000 0.023 0.000 1.057 102 I HN 0.011 nan 8.210 nan 0.000 0.413 103 V N 0.695 120.619 119.914 0.017 0.000 2.295 103 V HA -0.282 3.849 4.120 0.017 0.000 0.246 103 V C 2.083 178.200 176.094 0.039 0.000 1.049 103 V CA 1.940 64.238 62.300 -0.004 0.000 1.024 103 V CB -0.701 31.027 31.823 -0.158 0.000 0.648 103 V HN 0.381 nan 8.190 nan 0.000 0.447 104 D N 0.040 120.446 120.400 0.011 0.000 2.104 104 D HA -0.191 4.459 4.640 0.017 0.000 0.194 104 D C 2.144 178.492 176.300 0.080 0.000 0.994 104 D CA 1.548 55.573 54.000 0.040 0.000 0.830 104 D CB -0.266 40.547 40.800 0.021 0.000 0.959 104 D HN 0.420 nan 8.370 nan 0.000 0.452 105 K N 0.759 121.196 120.400 0.061 0.000 2.009 105 K HA -0.135 4.195 4.320 0.017 0.000 0.210 105 K C 2.024 178.666 176.600 0.070 0.000 1.049 105 K CA 1.122 57.438 56.287 0.048 0.000 0.929 105 K CB -0.072 32.444 32.500 0.025 0.000 0.714 105 K HN -0.045 nan 8.250 nan 0.000 0.440 106 V N 0.415 120.400 119.914 0.118 0.000 2.307 106 V HA -0.228 3.903 4.120 0.017 0.000 0.245 106 V C 2.109 178.268 176.094 0.107 0.000 1.045 106 V CA 1.653 64.030 62.300 0.128 0.000 1.024 106 V CB -0.644 31.294 31.823 0.191 0.000 0.651 106 V HN 0.297 nan 8.190 nan 0.000 0.449 107 Y N 0.842 121.134 120.300 -0.014 0.000 2.314 107 Y HA -0.081 4.479 4.550 0.016 0.000 0.293 107 Y C 2.535 178.402 175.900 -0.056 0.000 1.129 107 Y CA 1.077 59.153 58.100 -0.040 0.000 1.201 107 Y CB -0.562 37.876 38.460 -0.038 0.000 0.999 107 Y HN 0.289 nan 8.280 nan 0.000 0.541 108 N N -0.003 118.769 118.700 0.120 0.000 2.223 108 N HA -0.135 4.615 4.740 0.017 0.000 0.185 108 N C 1.743 177.261 175.510 0.013 0.000 1.016 108 N CA 1.386 54.476 53.050 0.068 0.000 0.863 108 N CB -0.203 38.338 38.487 0.090 0.000 0.983 108 N HN 0.371 nan 8.380 nan 0.000 0.429 109 I N 0.396 120.965 120.570 -0.002 0.000 2.364 109 I HA -0.083 4.097 4.170 0.017 0.000 0.241 109 I C 1.349 177.421 176.117 -0.075 0.000 1.082 109 I CA 0.532 61.818 61.300 -0.025 0.000 1.401 109 I CB -0.120 37.867 38.000 -0.021 0.000 1.126 109 I HN -0.045 nan 8.210 nan 0.000 0.429 110 N N 0.455 119.095 118.700 -0.100 0.000 2.188 110 N HA -0.099 4.651 4.740 0.017 0.000 0.184 110 N C 1.617 176.987 175.510 -0.234 0.000 1.018 110 N CA 1.145 54.099 53.050 -0.160 0.000 0.858 110 N CB -0.125 38.246 38.487 -0.193 0.000 0.989 110 N HN 0.166 nan 8.380 nan 0.000 0.426 111 V N 0.311 120.066 119.914 -0.265 0.000 2.599 111 V HA 0.065 4.195 4.120 0.017 0.000 0.237 111 V C 1.902 177.784 176.094 -0.354 0.000 1.081 111 V CA 0.693 62.822 62.300 -0.285 0.000 1.107 111 V CB -0.216 31.448 31.823 -0.264 0.000 0.808 111 V HN 0.088 nan 8.190 nan 0.000 0.486 112 K N 0.943 121.109 120.400 -0.390 0.000 2.057 112 K HA -0.104 4.226 4.320 0.017 0.000 0.207 112 K C 2.183 178.146 176.600 -1.062 0.000 1.049 112 K CA 1.566 57.355 56.287 -0.830 0.000 0.931 112 K CB -0.672 31.517 32.500 -0.518 0.000 0.714 112 K HN 0.522 nan 8.250 nan 0.000 0.440 113 G N 0.977 109.495 108.800 -0.472 0.000 2.442 113 G HA2 -0.236 3.735 3.960 0.017 0.000 0.219 113 G HA3 -0.236 3.735 3.960 0.017 0.000 0.219 113 G C 1.549 176.330 174.900 -0.199 0.000 1.141 113 G CA 0.812 45.778 45.100 -0.224 0.000 0.763 113 G HN 0.113 nan 8.290 nan 0.000 0.554 114 V N 1.009 120.778 119.914 -0.242 0.000 2.379 114 V HA -0.094 4.037 4.120 0.017 0.000 0.245 114 V C 2.781 178.772 176.094 -0.171 0.000 1.044 114 V CA 1.343 63.541 62.300 -0.169 0.000 1.036 114 V CB -0.300 31.419 31.823 -0.174 0.000 0.664 114 V HN 0.404 nan 8.190 nan 0.000 0.453 115 I N -1.061 119.315 120.570 -0.323 0.000 2.179 115 I HA -0.288 3.893 4.170 0.017 0.000 0.242 115 I C 2.466 178.619 176.117 0.059 0.000 1.088 115 I CA 2.155 63.310 61.300 -0.241 0.000 1.357 115 I CB -0.411 37.279 38.000 -0.518 0.000 1.051 115 I HN 0.377 nan 8.210 nan 0.000 0.409 116 W N 0.739 122.054 121.300 0.024 0.000 2.358 116 W HA -0.111 4.561 4.660 0.020 0.000 0.303 116 W C 2.603 179.053 176.519 -0.115 0.000 1.208 116 W CA 0.312 57.677 57.345 0.033 0.000 1.274 116 W CB -0.794 28.710 29.460 0.074 0.000 1.138 116 W HN 0.148 nan 8.180 nan 0.000 0.515 117 G N 1.113 109.980 108.800 0.112 0.000 2.418 117 G HA2 -0.244 3.726 3.960 0.017 0.000 0.217 117 G HA3 -0.244 3.726 3.960 0.017 0.000 0.217 117 G C 1.351 176.212 174.900 -0.065 0.000 1.158 117 G CA 1.141 46.233 45.100 -0.014 0.000 0.771 117 G HN 0.204 nan 8.290 nan 0.000 0.545 118 I N 0.348 120.908 120.570 -0.016 0.000 2.179 118 I HA -0.248 3.933 4.170 0.017 0.000 0.242 118 I C 3.083 179.176 176.117 -0.039 0.000 1.088 118 I CA 1.378 62.673 61.300 -0.008 0.000 1.357 118 I CB -0.324 37.688 38.000 0.020 0.000 1.051 118 I HN 0.259 nan 8.210 nan 0.000 0.409 119 Q N 0.597 120.401 119.800 0.007 0.000 2.050 119 Q HA -0.194 4.156 4.340 0.017 0.000 0.202 119 Q C 2.472 178.295 176.000 -0.294 0.000 0.980 119 Q CA 1.787 57.607 55.803 0.028 0.000 0.840 119 Q CB -0.352 28.580 28.738 0.323 0.000 0.898 119 Q HN 0.581 nan 8.270 nan 0.000 0.424 120 A N 1.187 123.519 122.820 -0.814 0.000 1.933 120 A HA -0.116 4.214 4.320 0.017 0.000 0.218 120 A C 2.306 179.466 177.584 -0.706 0.000 1.175 120 A CA 1.598 52.885 52.037 -1.251 0.000 0.628 120 A CB -0.743 17.489 19.000 -1.280 0.000 0.814 120 A HN 0.399 nan 8.150 nan 0.000 0.444 121 A N -0.584 121.915 122.820 -0.534 0.000 1.898 121 A HA 0.032 4.362 4.320 0.017 0.000 0.216 121 A C 2.220 179.341 177.584 -0.773 0.000 1.181 121 A CA 1.651 53.296 52.037 -0.654 0.000 0.620 121 A CB -0.931 17.843 19.000 -0.378 0.000 0.819 121 A HN 0.364 nan 8.150 nan 0.000 0.442 122 V N 0.186 119.902 119.914 -0.329 0.000 2.287 122 V HA -0.305 3.826 4.120 0.017 0.000 0.248 122 V C 2.463 178.519 176.094 -0.063 0.000 1.053 122 V CA 2.426 64.686 62.300 -0.067 0.000 1.027 122 V CB -0.812 31.034 31.823 0.037 0.000 0.646 122 V HN 0.636 nan 8.190 nan 0.000 0.447 123 E N -0.220 119.916 120.200 -0.107 0.000 2.110 123 E HA -0.179 4.181 4.350 0.017 0.000 0.193 123 E C 2.327 178.861 176.600 -0.110 0.000 0.988 123 E CA 1.199 57.572 56.400 -0.046 0.000 0.804 123 E CB -0.287 29.440 29.700 0.045 0.000 0.745 123 E HN 0.608 nan 8.360 nan 0.000 0.458 124 A N 0.845 123.493 122.820 -0.286 0.000 1.877 124 A HA -0.164 4.166 4.320 0.017 0.000 0.216 124 A C 1.951 179.510 177.584 -0.041 0.000 1.186 124 A CA 1.115 52.971 52.037 -0.301 0.000 0.620 124 A CB -0.921 17.630 19.000 -0.749 0.000 0.822 124 A HN 0.233 nan 8.150 nan 0.000 0.443 125 F N -0.068 119.900 119.950 0.030 0.000 2.134 125 F HA -0.194 4.343 4.527 0.017 0.000 0.299 125 F C 2.456 178.187 175.800 -0.115 0.000 1.097 125 F CA 1.466 59.467 58.000 0.002 0.000 1.264 125 F CB -0.076 38.992 39.000 0.114 0.000 1.001 125 F HN 0.215 nan 8.300 nan 0.000 0.479 126 K N 1.339 121.819 120.400 0.133 0.000 2.026 126 K HA -0.200 4.130 4.320 0.017 0.000 0.208 126 K C 1.857 178.458 176.600 0.002 0.000 1.048 126 K CA 1.495 57.817 56.287 0.057 0.000 0.929 126 K CB -0.107 32.426 32.500 0.055 0.000 0.713 126 K HN 0.164 nan 8.250 nan 0.000 0.439 127 K N 0.239 120.634 120.400 -0.009 0.000 2.209 127 K HA -0.104 4.227 4.320 0.017 0.000 0.204 127 K C 1.763 178.341 176.600 -0.037 0.000 1.048 127 K CA 1.084 57.359 56.287 -0.019 0.000 0.940 127 K CB 0.096 32.582 32.500 -0.023 0.000 0.729 127 K HN 0.178 nan 8.250 nan 0.000 0.451 128 E N -0.402 119.742 120.200 -0.092 0.000 2.435 128 E HA -0.013 4.347 4.350 0.017 0.000 0.195 128 E C 0.944 177.405 176.600 -0.233 0.000 1.029 128 E CA 0.591 56.885 56.400 -0.178 0.000 0.865 128 E CB 0.445 29.947 29.700 -0.330 0.000 0.833 128 E HN 0.471 nan 8.360 nan 0.000 0.510 129 G N 2.283 110.981 108.800 -0.169 0.000 2.160 129 G HA2 -0.263 3.707 3.960 0.017 0.000 0.244 129 G HA3 -0.263 3.707 3.960 0.017 0.000 0.244 129 G C 0.011 174.913 174.900 0.004 0.000 1.022 129 G CA 1.049 46.114 45.100 -0.057 0.000 0.741 129 G HN 0.543 nan 8.290 nan 0.000 0.508 130 H N -3.311 115.805 119.070 0.077 0.000 2.984 130 H HA 0.789 5.356 4.556 0.017 0.000 0.277 130 H C 0.748 176.071 175.328 -0.009 0.000 1.502 130 H CA -0.190 55.873 56.048 0.025 0.000 1.195 130 H CB 0.472 30.234 29.762 -0.000 0.000 1.866 130 H HN 0.670 nan 8.280 nan 0.000 0.594 131 G N -1.679 107.236 108.800 0.191 0.000 2.509 131 G HA2 0.598 4.569 3.960 0.017 0.000 0.269 131 G HA3 0.598 4.569 3.960 0.017 0.000 0.269 131 G C -0.159 174.473 174.900 -0.447 0.000 1.416 131 G CA -0.481 44.590 45.100 -0.049 0.000 1.052 131 G HN 1.096 nan 8.290 nan 0.000 0.542 132 G N -1.872 106.496 108.800 -0.720 0.000 2.430 132 G HA2 0.527 4.498 3.960 0.017 0.000 0.300 132 G HA3 0.527 4.498 3.960 0.017 0.000 0.300 132 G C -1.782 172.820 174.900 -0.496 0.000 1.330 132 G CA -0.856 43.512 45.100 -1.219 0.000 0.813 132 G HN 0.548 nan 8.290 nan 0.000 0.487 133 K N 0.024 120.289 120.400 -0.225 0.000 2.376 133 K HA 0.620 4.950 4.320 0.017 0.000 0.257 133 K C -0.937 175.772 176.600 0.182 0.000 0.939 133 K CA -0.534 55.755 56.287 0.004 0.000 0.809 133 K CB 2.577 35.052 32.500 -0.042 0.000 1.121 133 K HN 0.336 nan 8.250 nan 0.000 0.425 134 I N 4.722 125.391 120.570 0.165 0.000 2.362 134 I HA 0.403 4.583 4.170 0.017 0.000 0.289 134 I C -0.545 175.621 176.117 0.082 0.000 0.994 134 I CA -0.770 60.623 61.300 0.156 0.000 1.158 134 I CB 1.190 39.284 38.000 0.157 0.000 1.315 134 I HN 0.411 nan 8.210 nan 0.000 0.451 135 I N 6.384 126.999 120.570 0.075 0.000 2.418 135 I HA 0.363 4.543 4.170 0.017 0.000 0.287 135 I C -0.674 175.502 176.117 0.099 0.000 1.008 135 I CA -0.654 60.704 61.300 0.096 0.000 1.104 135 I CB 1.478 39.546 38.000 0.113 0.000 1.264 135 I HN 0.506 nan 8.210 nan 0.000 0.438 136 N N 4.398 123.109 118.700 0.018 0.000 2.370 136 N HA 0.566 5.316 4.740 0.017 0.000 0.303 136 N C -0.518 174.739 175.510 -0.420 0.000 1.103 136 N CA -0.601 52.381 53.050 -0.112 0.000 0.848 136 N CB 2.395 40.804 38.487 -0.130 0.000 1.235 136 N HN 0.628 nan 8.380 nan 0.000 0.496 137 A N 0.731 123.239 122.820 -0.521 0.000 2.347 137 A HA 0.355 4.686 4.320 0.017 0.000 0.287 137 A C 0.502 177.762 177.584 -0.539 0.000 1.199 137 A CA -0.456 51.017 52.037 -0.941 0.000 0.851 137 A CB -0.288 18.444 19.000 -0.446 0.000 1.118 137 A HN 0.787 nan 8.150 nan 0.000 0.525 138 C N 1.942 120.918 119.300 -0.541 0.000 2.496 138 C HA 0.960 5.430 4.460 0.017 0.000 0.148 138 C C 0.720 175.580 174.990 -0.216 0.000 2.859 138 C CA 0.773 59.594 59.018 -0.328 0.000 1.950 138 C CB 1.348 28.917 27.740 -0.284 0.000 2.862 138 C HN 1.318 nan 8.230 nan 0.000 0.345 139 S N -1.523 114.091 115.700 -0.144 0.000 2.633 139 S HA 0.249 4.729 4.470 0.017 0.000 0.271 139 S C -0.335 174.267 174.600 0.003 0.000 1.112 139 S CA 0.367 58.549 58.200 -0.030 0.000 0.828 139 S CB 0.592 63.806 63.200 0.024 0.000 1.086 139 S HN 0.783 nan 8.310 nan 0.000 0.461 140 Q N 1.920 121.741 119.800 0.035 0.000 2.291 140 Q HA 0.253 4.604 4.340 0.017 0.000 0.205 140 Q C 1.639 177.672 176.000 0.054 0.000 0.970 140 Q CA 1.991 57.814 55.803 0.034 0.000 0.876 140 Q CB -0.608 28.112 28.738 -0.030 0.000 0.935 140 Q HN 0.858 nan 8.270 nan 0.000 0.455 141 A N 0.777 123.644 122.820 0.078 0.000 2.239 141 A HA 0.248 4.579 4.320 0.017 0.000 0.209 141 A C 1.982 179.585 177.584 0.033 0.000 1.171 141 A CA 0.741 52.858 52.037 0.133 0.000 0.768 141 A CB -0.669 18.472 19.000 0.235 0.000 0.790 141 A HN 0.510 nan 8.150 nan 0.000 0.478 142 G N -2.515 106.155 108.800 -0.217 0.000 3.088 142 G HA2 0.207 4.178 3.960 0.017 0.000 0.217 142 G HA3 0.207 4.178 3.960 0.017 0.000 0.217 142 G C 0.988 175.069 174.900 -1.366 0.000 1.159 142 G CA 0.436 45.157 45.100 -0.632 0.000 0.760 142 G HN 0.668 nan 8.290 nan 0.000 0.550 143 H N -1.690 116.938 119.070 -0.737 0.000 2.695 143 H HA 0.391 4.956 4.556 0.014 0.000 0.267 143 H C -0.219 174.990 175.328 -0.197 0.000 0.973 143 H CA 0.209 55.913 56.048 -0.573 0.000 1.223 143 H CB 1.558 31.161 29.762 -0.266 0.000 1.442 143 H HN 0.086 nan 8.280 nan 0.000 0.478 144 V N 1.124 121.134 119.914 0.160 0.000 2.524 144 V HA 0.382 4.512 4.120 0.017 0.000 0.297 144 V C 0.268 176.585 176.094 0.372 0.000 1.035 144 V CA -1.014 61.477 62.300 0.319 0.000 0.867 144 V CB 1.510 33.427 31.823 0.157 0.000 1.004 144 V HN 0.443 nan 8.190 nan 0.000 0.426 145 G N 3.564 112.589 108.800 0.375 0.000 2.225 145 G HA2 0.059 4.029 3.960 0.017 0.000 0.245 145 G HA3 0.059 4.029 3.960 0.017 0.000 0.245 145 G C -0.064 174.941 174.900 0.175 0.000 1.249 145 G CA 0.071 45.303 45.100 0.219 0.000 0.919 145 G HN 0.740 nan 8.290 nan 0.000 0.486 146 N N 2.964 121.793 118.700 0.215 0.000 2.509 146 N HA 0.312 5.062 4.740 0.017 0.000 0.287 146 N C -2.265 173.368 175.510 0.205 0.000 1.121 146 N CA -1.185 52.002 53.050 0.230 0.000 0.977 146 N CB 1.880 40.606 38.487 0.398 0.000 1.167 146 N HN 0.342 nan 8.380 nan 0.000 0.476 147 P HA 0.039 nan 4.420 nan 0.000 0.271 147 P C -0.397 177.048 177.300 0.241 0.000 1.218 147 P CA 0.330 63.507 63.100 0.129 0.000 0.780 147 P CB 0.716 32.430 31.700 0.022 0.000 0.901 148 E N 0.113 120.417 120.200 0.174 0.000 3.680 148 E HA -0.201 4.159 4.350 0.017 0.000 0.309 148 E C 0.096 176.796 176.600 0.168 0.000 0.793 148 E CA 0.970 57.470 56.400 0.167 0.000 1.083 148 E CB -1.849 27.971 29.700 0.201 0.000 1.548 148 E HN 0.550 nan 8.360 nan 0.000 0.456 149 L N -0.526 120.821 121.223 0.206 0.000 3.096 149 L HA 0.434 4.785 4.340 0.017 0.000 0.272 149 L C 1.718 178.712 176.870 0.205 0.000 1.311 149 L CA 0.310 55.287 54.840 0.228 0.000 0.943 149 L CB 0.532 42.791 42.059 0.333 0.000 1.348 149 L HN 0.107 nan 8.230 nan 0.000 0.562 150 A N 0.162 123.066 122.820 0.140 0.000 1.873 150 A HA -0.154 4.176 4.320 0.017 0.000 0.218 150 A C 2.107 179.761 177.584 0.118 0.000 1.193 150 A CA 2.219 54.315 52.037 0.098 0.000 0.629 150 A CB -0.378 18.660 19.000 0.063 0.000 0.826 150 A HN 0.241 nan 8.150 nan 0.000 0.447 151 V N -1.549 118.454 119.914 0.149 0.000 2.307 151 V HA -0.250 3.880 4.120 0.017 0.000 0.245 151 V C 2.374 178.598 176.094 0.216 0.000 1.045 151 V CA 2.072 64.496 62.300 0.207 0.000 1.024 151 V CB -1.115 30.826 31.823 0.195 0.000 0.651 151 V HN 0.687 nan 8.190 nan 0.000 0.449 152 Y N 1.537 121.886 120.300 0.082 0.000 2.114 152 Y HA -0.246 4.314 4.550 0.018 0.000 0.284 152 Y C 2.788 178.719 175.900 0.053 0.000 1.143 152 Y CA 1.840 59.965 58.100 0.041 0.000 1.135 152 Y CB -0.547 37.940 38.460 0.044 0.000 0.980 152 Y HN 0.191 nan 8.280 nan 0.000 0.499 153 S N -0.112 115.607 115.700 0.032 0.000 2.359 153 S HA -0.256 4.224 4.470 0.017 0.000 0.224 153 S C 2.255 176.893 174.600 0.063 0.000 1.035 153 S CA 1.842 60.057 58.200 0.025 0.000 1.018 153 S CB -0.886 62.417 63.200 0.173 0.000 0.876 153 S HN 0.737 nan 8.310 nan 0.000 0.448 154 S N 2.149 117.864 115.700 0.025 0.000 2.399 154 S HA -0.137 4.344 4.470 0.017 0.000 0.231 154 S C 2.029 176.612 174.600 -0.029 0.000 1.022 154 S CA 1.447 59.659 58.200 0.020 0.000 0.983 154 S CB -0.772 62.477 63.200 0.082 0.000 0.803 154 S HN 0.636 nan 8.310 nan 0.000 0.480 155 S N 1.951 117.501 115.700 -0.249 0.000 2.383 155 S HA 0.023 4.503 4.470 0.017 0.000 0.227 155 S C 1.831 176.180 174.600 -0.417 0.000 1.026 155 S CA 0.549 58.367 58.200 -0.638 0.000 0.981 155 S CB -0.365 62.377 63.200 -0.763 0.000 0.818 155 S HN 0.341 nan 8.310 nan 0.000 0.472 156 K N 0.457 120.632 120.400 -0.376 0.000 2.228 156 K HA 0.210 4.540 4.320 0.017 0.000 0.202 156 K C 1.562 178.018 176.600 -0.240 0.000 1.051 156 K CA 0.553 56.625 56.287 -0.358 0.000 0.960 156 K CB -0.712 31.500 32.500 -0.480 0.000 0.743 156 K HN 0.465 nan 8.250 nan 0.000 0.458 157 F N 1.536 121.326 119.950 -0.267 0.000 2.146 157 F HA -0.160 4.373 4.527 0.009 0.000 0.298 157 F C 2.389 178.075 175.800 -0.189 0.000 1.096 157 F CA 1.289 59.164 58.000 -0.208 0.000 1.275 157 F CB -0.563 38.355 39.000 -0.136 0.000 1.008 157 F HN 0.003 nan 8.300 nan 0.000 0.480 158 A N -0.337 122.487 122.820 0.006 0.000 1.908 158 A HA -0.159 4.171 4.320 0.017 0.000 0.218 158 A C 2.356 179.866 177.584 -0.124 0.000 1.181 158 A CA 1.965 53.968 52.037 -0.057 0.000 0.627 158 A CB -1.270 17.667 19.000 -0.105 0.000 0.818 158 A HN 0.180 nan 8.150 nan 0.000 0.445 159 V N -0.198 119.602 119.914 -0.190 0.000 2.407 159 V HA -0.257 3.874 4.120 0.017 0.000 0.248 159 V C 2.642 178.626 176.094 -0.183 0.000 1.055 159 V CA 2.348 64.528 62.300 -0.200 0.000 1.049 159 V CB -0.779 30.899 31.823 -0.241 0.000 0.662 159 V HN 0.668 nan 8.190 nan 0.000 0.455 160 R N 0.140 120.510 120.500 -0.217 0.000 2.092 160 R HA -0.091 4.259 4.340 0.017 0.000 0.231 160 R C 2.336 178.548 176.300 -0.147 0.000 1.119 160 R CA 1.518 57.481 56.100 -0.228 0.000 0.970 160 R CB -0.672 29.400 30.300 -0.380 0.000 0.864 160 R HN 0.530 nan 8.270 nan 0.000 0.440 161 G N 0.806 109.542 108.800 -0.107 0.000 2.418 161 G HA2 -0.232 3.739 3.960 0.017 0.000 0.217 161 G HA3 -0.232 3.739 3.960 0.017 0.000 0.217 161 G C 1.396 176.263 174.900 -0.056 0.000 1.158 161 G CA 0.669 45.733 45.100 -0.059 0.000 0.771 161 G HN 0.232 nan 8.290 nan 0.000 0.545 162 L N 0.437 121.617 121.223 -0.070 0.000 2.046 162 L HA -0.097 4.253 4.340 0.017 0.000 0.208 162 L C 3.205 180.043 176.870 -0.054 0.000 1.077 162 L CA 1.554 56.357 54.840 -0.062 0.000 0.747 162 L CB -0.831 41.175 42.059 -0.088 0.000 0.896 162 L HN 0.175 nan 8.230 nan 0.000 0.432 163 T N -0.855 113.656 114.554 -0.072 0.000 2.720 163 T HA -0.248 4.112 4.350 0.017 0.000 0.268 163 T C 1.905 176.582 174.700 -0.039 0.000 1.037 163 T CA 1.434 63.500 62.100 -0.057 0.000 1.144 163 T CB -0.172 68.648 68.868 -0.080 0.000 0.864 163 T HN 0.402 nan 8.240 nan 0.000 0.444 164 Q N 0.151 119.924 119.800 -0.045 0.000 2.046 164 Q HA -0.063 4.288 4.340 0.017 0.000 0.200 164 Q C 2.696 178.686 176.000 -0.018 0.000 0.975 164 Q CA 1.443 57.228 55.803 -0.031 0.000 0.836 164 Q CB -0.347 28.370 28.738 -0.035 0.000 0.896 164 Q HN 0.410 nan 8.270 nan 0.000 0.428 165 T N 0.991 115.535 114.554 -0.016 0.000 2.746 165 T HA -0.127 4.233 4.350 0.017 0.000 0.267 165 T C 1.900 176.602 174.700 0.003 0.000 1.039 165 T CA 1.162 63.260 62.100 -0.004 0.000 1.142 165 T CB -0.251 68.616 68.868 -0.002 0.000 0.866 165 T HN 0.381 nan 8.240 nan 0.000 0.444 166 A N 1.436 124.257 122.820 0.002 0.000 1.902 166 A HA 0.136 4.466 4.320 0.017 0.000 0.217 166 A C 2.638 180.234 177.584 0.020 0.000 1.181 166 A CA 1.821 53.868 52.037 0.016 0.000 0.623 166 A CB -1.073 17.936 19.000 0.015 0.000 0.818 166 A HN 0.502 nan 8.150 nan 0.000 0.443 167 A N -0.034 122.790 122.820 0.007 0.000 1.908 167 A HA -0.190 4.141 4.320 0.017 0.000 0.218 167 A C 2.265 179.851 177.584 0.003 0.000 1.181 167 A CA 1.647 53.686 52.037 0.004 0.000 0.627 167 A CB -0.432 18.561 19.000 -0.011 0.000 0.818 167 A HN 0.593 nan 8.150 nan 0.000 0.445 168 R N -0.544 119.957 120.500 0.002 0.000 2.062 168 R HA -0.062 4.288 4.340 0.017 0.000 0.229 168 R C 1.571 177.879 176.300 0.014 0.000 1.128 168 R CA 1.356 57.458 56.100 0.003 0.000 0.960 168 R CB -0.436 29.865 30.300 0.002 0.000 0.855 168 R HN 0.398 nan 8.270 nan 0.000 0.432 169 D N 0.738 121.150 120.400 0.020 0.000 2.178 169 D HA -0.078 4.572 4.640 0.017 0.000 0.202 169 D C 1.680 178.003 176.300 0.039 0.000 0.974 169 D CA 1.057 55.075 54.000 0.029 0.000 0.841 169 D CB 0.079 40.899 40.800 0.032 0.000 0.953 169 D HN 0.185 nan 8.370 nan 0.000 0.478 170 L N -0.049 121.201 121.223 0.044 0.000 2.567 170 L HA 0.268 4.619 4.340 0.017 0.000 0.225 170 L C 2.229 179.130 176.870 0.052 0.000 1.119 170 L CA 0.018 54.894 54.840 0.060 0.000 0.871 170 L CB -0.117 41.992 42.059 0.083 0.000 1.036 170 L HN -0.087 nan 8.230 nan 0.000 0.459 171 A N 1.866 124.706 122.820 0.033 0.000 1.917 171 A HA -0.147 4.184 4.320 0.017 0.000 0.219 171 A C 0.103 177.705 177.584 0.028 0.000 1.182 171 A CA 1.803 53.853 52.037 0.022 0.000 0.633 171 A CB -1.742 17.262 19.000 0.007 0.000 0.819 171 A HN 0.319 nan 8.150 nan 0.000 0.448 172 P HA -0.059 nan 4.420 nan 0.000 0.228 172 P C 0.843 178.168 177.300 0.042 0.000 1.151 172 P CA 0.768 63.889 63.100 0.035 0.000 0.770 172 P CB -0.115 31.605 31.700 0.033 0.000 0.786 173 L N -1.404 119.851 121.223 0.053 0.000 2.628 173 L HA 0.314 4.665 4.340 0.017 0.000 0.229 173 L C 1.344 178.250 176.870 0.060 0.000 1.137 173 L CA 0.460 55.341 54.840 0.068 0.000 0.909 173 L CB -0.756 41.361 42.059 0.097 0.000 1.137 173 L HN 0.054 nan 8.230 nan 0.000 0.470 174 G N 1.225 110.047 108.800 0.038 0.000 2.160 174 G HA2 -0.275 3.696 3.960 0.017 0.000 0.244 174 G HA3 -0.275 3.696 3.960 0.017 0.000 0.244 174 G C 0.031 174.922 174.900 -0.015 0.000 1.022 174 G CA -0.038 45.070 45.100 0.013 0.000 0.741 174 G HN 0.322 nan 8.290 nan 0.000 0.508 175 I N 1.379 121.960 120.570 0.017 0.000 2.404 175 I HA 0.526 4.706 4.170 0.017 0.000 0.293 175 I C 0.753 176.883 176.117 0.023 0.000 0.992 175 I CA -0.447 60.866 61.300 0.022 0.000 1.149 175 I CB 2.040 40.123 38.000 0.139 0.000 1.315 175 I HN 0.243 nan 8.210 nan 0.000 0.446 176 T N 2.716 117.272 114.554 0.005 0.000 2.925 176 T HA 0.769 5.129 4.350 0.017 0.000 0.285 176 T C -0.556 174.160 174.700 0.028 0.000 1.021 176 T CA -0.743 61.357 62.100 0.000 0.000 1.042 176 T CB 2.026 70.877 68.868 -0.028 0.000 1.037 176 T HN 0.245 nan 8.240 nan 0.000 0.481 177 V N 3.043 122.968 119.914 0.018 0.000 2.524 177 V HA 0.549 4.680 4.120 0.017 0.000 0.297 177 V C -0.850 175.249 176.094 0.009 0.000 1.035 177 V CA -0.888 61.427 62.300 0.026 0.000 0.867 177 V CB 1.342 33.181 31.823 0.026 0.000 1.004 177 V HN 0.952 nan 8.190 nan 0.000 0.426 178 N N 2.083 120.793 118.700 0.018 0.000 2.629 178 N HA 0.822 5.573 4.740 0.017 0.000 0.279 178 N C -0.247 175.280 175.510 0.029 0.000 1.344 178 N CA -0.317 52.747 53.050 0.023 0.000 0.789 178 N CB 2.863 41.374 38.487 0.041 0.000 1.508 178 N HN 0.826 nan 8.380 nan 0.000 0.516 179 G N -0.574 108.244 108.800 0.030 0.000 2.642 179 G HA2 0.619 4.590 3.960 0.017 0.000 0.293 179 G HA3 0.619 4.590 3.960 0.017 0.000 0.293 179 G C -1.909 173.039 174.900 0.081 0.000 1.341 179 G CA -0.550 44.543 45.100 -0.011 0.000 0.916 179 G HN 0.495 nan 8.290 nan 0.000 0.474 180 Y N -1.978 118.320 120.300 -0.003 0.000 2.393 180 Y HA 0.657 5.218 4.550 0.017 0.000 0.341 180 Y C -0.478 175.423 175.900 0.002 0.000 0.988 180 Y CA -1.775 56.330 58.100 0.007 0.000 1.078 180 Y CB 1.482 39.945 38.460 0.005 0.000 1.203 180 Y HN 0.414 nan 8.280 nan 0.000 0.453 181 C N 5.375 124.736 119.300 0.101 0.000 2.301 181 C HA 0.491 4.962 4.460 0.017 0.000 0.313 181 C C -2.379 172.646 174.990 0.058 0.000 1.121 181 C CA -1.510 57.530 59.018 0.036 0.000 1.507 181 C CB -0.200 27.576 27.740 0.060 0.000 1.975 181 C HN 0.631 nan 8.230 nan 0.000 0.425 182 P HA 0.368 nan 4.420 nan 0.000 0.276 182 P C 0.502 177.802 177.300 0.001 0.000 1.261 182 P CA 0.259 63.393 63.100 0.057 0.000 0.800 182 P CB 0.899 32.657 31.700 0.097 0.000 1.066 183 G N 0.157 108.927 108.800 -0.050 0.000 2.992 183 G HA2 0.300 4.270 3.960 0.017 0.000 0.201 183 G HA3 0.300 4.270 3.960 0.017 0.000 0.201 183 G C -0.536 174.254 174.900 -0.184 0.000 2.057 183 G CA 0.021 45.062 45.100 -0.099 0.000 0.800 183 G HN 0.372 nan 8.290 nan 0.000 0.700 184 I N 2.060 122.448 120.570 -0.303 0.000 2.359 184 I HA 0.415 4.595 4.170 0.017 0.000 0.284 184 I C -0.537 175.345 176.117 -0.392 0.000 1.018 184 I CA -0.706 60.233 61.300 -0.601 0.000 1.173 184 I CB 0.779 38.267 38.000 -0.853 0.000 1.326 184 I HN -0.120 nan 8.210 nan 0.000 0.462 185 V N 6.318 126.080 119.914 -0.253 0.000 2.483 185 V HA 0.340 4.470 4.120 0.017 0.000 0.295 185 V C 0.623 176.706 176.094 -0.019 0.000 1.035 185 V CA -1.123 61.118 62.300 -0.099 0.000 0.896 185 V CB 1.945 33.756 31.823 -0.019 0.000 0.986 185 V HN 0.536 nan 8.190 nan 0.000 0.447 186 K N 3.879 124.278 120.400 -0.001 0.000 2.095 186 K HA 0.322 4.653 4.320 0.017 0.000 0.258 186 K C 0.249 176.889 176.600 0.066 0.000 1.120 186 K CA 0.034 56.355 56.287 0.057 0.000 1.026 186 K CB -0.007 32.514 32.500 0.034 0.000 1.256 186 K HN 0.991 nan 8.250 nan 0.000 0.360 187 T N -1.420 113.195 114.554 0.101 0.000 2.841 187 T HA 0.306 4.667 4.350 0.017 0.000 0.296 187 T C -2.374 172.368 174.700 0.069 0.000 1.166 187 T CA -1.841 60.302 62.100 0.072 0.000 1.007 187 T CB 1.772 70.679 68.868 0.064 0.000 1.253 187 T HN -0.059 nan 8.240 nan 0.000 0.511 188 P HA -0.032 nan 4.420 nan 0.000 0.219 188 P C 1.744 179.031 177.300 -0.021 0.000 1.146 188 P CA 0.835 63.938 63.100 0.005 0.000 0.808 188 P CB -0.020 31.682 31.700 0.002 0.000 0.779 189 M N -1.837 117.762 119.600 -0.001 0.000 2.067 189 M HA -0.172 4.318 4.480 0.017 0.000 0.260 189 M C 2.102 178.360 176.300 -0.070 0.000 1.069 189 M CA 1.901 57.178 55.300 -0.040 0.000 1.117 189 M CB -0.680 31.911 32.600 -0.016 0.000 1.334 189 M HN 0.044 nan 8.290 nan 0.000 0.407 190 W N 1.126 122.350 121.300 -0.127 0.000 2.381 190 W HA -0.161 4.510 4.660 0.018 0.000 0.301 190 W C 2.067 178.508 176.519 -0.130 0.000 1.205 190 W CA 1.643 58.895 57.345 -0.155 0.000 1.285 190 W CB -0.367 29.014 29.460 -0.132 0.000 1.133 190 W HN 0.437 nan 8.180 nan 0.000 0.521 191 A N 0.722 123.427 122.820 -0.192 0.000 1.948 191 A HA -0.312 4.018 4.320 0.017 0.000 0.220 191 A C 1.742 179.134 177.584 -0.319 0.000 1.177 191 A CA 2.380 54.282 52.037 -0.225 0.000 0.636 191 A CB -0.973 17.985 19.000 -0.071 0.000 0.815 191 A HN 0.383 nan 8.150 nan 0.000 0.449 192 E N 0.166 120.196 120.200 -0.283 0.000 2.107 192 E HA -0.076 4.285 4.350 0.017 0.000 0.191 192 E C 1.700 178.080 176.600 -0.367 0.000 0.982 192 E CA 1.180 57.426 56.400 -0.257 0.000 0.809 192 E CB -0.377 29.214 29.700 -0.182 0.000 0.756 192 E HN 0.649 nan 8.360 nan 0.000 0.459 193 I N 0.746 120.975 120.570 -0.568 0.000 2.252 193 I HA -0.219 3.961 4.170 0.017 0.000 0.245 193 I C 2.114 177.783 176.117 -0.747 0.000 1.102 193 I CA 1.405 62.289 61.300 -0.694 0.000 1.385 193 I CB -0.357 37.045 38.000 -0.996 0.000 1.064 193 I HN 0.177 nan 8.210 nan 0.000 0.414 194 D N 1.134 120.944 120.400 -0.984 0.000 2.104 194 D HA -0.236 4.414 4.640 0.017 0.000 0.194 194 D C 2.268 178.400 176.300 -0.280 0.000 0.994 194 D CA 1.409 55.035 54.000 -0.622 0.000 0.830 194 D CB -0.104 40.373 40.800 -0.537 0.000 0.959 194 D HN 0.129 nan 8.370 nan 0.000 0.452 195 R N -0.110 120.237 120.500 -0.255 0.000 2.073 195 R HA -0.144 4.207 4.340 0.017 0.000 0.234 195 R C 2.443 178.678 176.300 -0.107 0.000 1.134 195 R CA 1.565 57.582 56.100 -0.138 0.000 0.952 195 R CB -0.075 30.149 30.300 -0.126 0.000 0.850 195 R HN 0.322 nan 8.270 nan 0.000 0.433 196 Q N -0.355 119.360 119.800 -0.142 0.000 2.050 196 Q HA -0.126 4.224 4.340 0.017 0.000 0.202 196 Q C 2.205 178.174 176.000 -0.051 0.000 0.980 196 Q CA 1.773 57.519 55.803 -0.096 0.000 0.840 196 Q CB -0.014 28.655 28.738 -0.116 0.000 0.898 196 Q HN 0.214 nan 8.270 nan 0.000 0.424 197 V N 0.586 120.464 119.914 -0.060 0.000 2.358 197 V HA -0.227 3.904 4.120 0.017 0.000 0.246 197 V C 2.208 178.386 176.094 0.140 0.000 1.047 197 V CA 1.865 64.195 62.300 0.049 0.000 1.035 197 V CB -0.479 31.381 31.823 0.062 0.000 0.658 197 V HN 0.276 nan 8.190 nan 0.000 0.452 198 S N -0.550 115.226 115.700 0.127 0.000 2.355 198 S HA -0.215 4.265 4.470 0.017 0.000 0.222 198 S C 1.974 176.588 174.600 0.023 0.000 1.031 198 S CA 1.563 59.858 58.200 0.159 0.000 0.993 198 S CB -0.267 63.009 63.200 0.127 0.000 0.859 198 S HN 0.653 nan 8.310 nan 0.000 0.453 199 E N 1.019 121.219 120.200 -0.000 0.000 2.077 199 E HA -0.124 4.237 4.350 0.017 0.000 0.193 199 E C 2.314 178.901 176.600 -0.021 0.000 0.989 199 E CA 0.985 57.373 56.400 -0.020 0.000 0.800 199 E CB -0.238 29.446 29.700 -0.025 0.000 0.746 199 E HN 0.494 nan 8.360 nan 0.000 0.452 200 A N 0.952 123.769 122.820 -0.005 0.000 1.972 200 A HA -0.087 4.243 4.320 0.017 0.000 0.219 200 A C 2.156 179.735 177.584 -0.008 0.000 1.169 200 A CA 1.604 53.641 52.037 0.000 0.000 0.635 200 A CB -0.295 18.716 19.000 0.019 0.000 0.810 200 A HN 0.276 nan 8.150 nan 0.000 0.446 201 A N -1.500 121.307 122.820 -0.022 0.000 2.307 201 A HA 0.441 4.772 4.320 0.017 0.000 0.218 201 A C 1.602 179.101 177.584 -0.143 0.000 1.228 201 A CA 0.944 52.929 52.037 -0.087 0.000 0.857 201 A CB -1.050 17.855 19.000 -0.157 0.000 0.897 201 A HN 1.825 nan 8.150 nan 0.000 0.495 202 G N 0.120 108.862 108.800 -0.096 0.000 2.305 202 G HA2 -0.279 3.691 3.960 0.017 0.000 0.287 202 G HA3 -0.279 3.691 3.960 0.017 0.000 0.287 202 G C 0.024 174.847 174.900 -0.129 0.000 1.036 202 G CA 0.981 46.028 45.100 -0.090 0.000 0.887 202 G HN 0.631 nan 8.290 nan 0.000 0.505 203 K N -0.295 120.003 120.400 -0.170 0.000 2.340 203 K HA 0.544 4.874 4.320 0.017 0.000 0.244 203 K C -2.552 174.003 176.600 -0.074 0.000 0.973 203 K CA -2.349 53.819 56.287 -0.199 0.000 0.828 203 K CB 1.979 34.170 32.500 -0.516 0.000 1.226 203 K HN -0.064 nan 8.250 nan 0.000 0.437 204 P HA -0.021 nan 4.420 nan 0.000 0.269 204 P C -0.603 176.735 177.300 0.063 0.000 1.217 204 P CA -0.086 63.026 63.100 0.019 0.000 0.783 204 P CB 0.399 32.116 31.700 0.028 0.000 0.898 205 L N 1.315 122.565 121.223 0.045 0.000 2.490 205 L HA 0.243 4.593 4.340 0.017 0.000 0.274 205 L C 1.708 178.626 176.870 0.080 0.000 1.201 205 L CA 1.049 55.918 54.840 0.048 0.000 0.869 205 L CB -0.598 41.470 42.059 0.016 0.000 1.123 205 L HN 0.835 nan 8.230 nan 0.000 0.484 206 G N 1.743 110.601 108.800 0.096 0.000 2.218 206 G HA2 -0.353 3.617 3.960 0.017 0.000 0.216 206 G HA3 -0.353 3.617 3.960 0.017 0.000 0.216 206 G C 0.460 175.460 174.900 0.166 0.000 0.994 206 G CA 0.328 45.501 45.100 0.121 0.000 0.637 206 G HN 0.686 nan 8.290 nan 0.000 0.505 207 Y N 1.860 122.201 120.300 0.069 0.000 2.181 207 Y HA 0.130 4.691 4.550 0.018 0.000 0.288 207 Y C 2.512 178.503 175.900 0.152 0.000 1.146 207 Y CA 2.799 60.953 58.100 0.089 0.000 1.164 207 Y CB -0.610 37.886 38.460 0.060 0.000 0.982 207 Y HN 0.229 nan 8.280 nan 0.000 0.515 208 G N -0.914 107.905 108.800 0.032 0.000 2.421 208 G HA2 -0.261 3.710 3.960 0.017 0.000 0.216 208 G HA3 -0.261 3.710 3.960 0.017 0.000 0.216 208 G C 1.653 176.742 174.900 0.314 0.000 1.171 208 G CA 1.499 46.635 45.100 0.059 0.000 0.775 208 G HN 0.436 nan 8.290 nan 0.000 0.543 209 T N 1.750 116.510 114.554 0.344 0.000 2.684 209 T HA -0.041 4.319 4.350 0.017 0.000 0.267 209 T C 2.817 177.654 174.700 0.228 0.000 1.036 209 T CA 1.666 64.037 62.100 0.451 0.000 1.148 209 T CB -0.447 68.652 68.868 0.385 0.000 0.863 209 T HN 0.390 nan 8.240 nan 0.000 0.436 210 A N 1.804 124.697 122.820 0.121 0.000 1.883 210 A HA -0.170 4.160 4.320 0.017 0.000 0.217 210 A C 2.342 179.933 177.584 0.012 0.000 1.186 210 A CA 1.482 53.549 52.037 0.050 0.000 0.624 210 A CB -0.466 18.555 19.000 0.035 0.000 0.822 210 A HN 0.334 nan 8.150 nan 0.000 0.444 211 E N -0.750 119.414 120.200 -0.061 0.000 2.077 211 E HA -0.144 4.216 4.350 0.017 0.000 0.193 211 E C 1.741 178.316 176.600 -0.042 0.000 0.989 211 E CA 1.086 57.423 56.400 -0.106 0.000 0.800 211 E CB -0.464 29.081 29.700 -0.259 0.000 0.746 211 E HN 0.687 nan 8.360 nan 0.000 0.452 212 F N 0.850 120.785 119.950 -0.024 0.000 2.259 212 F HA 0.013 4.551 4.527 0.019 0.000 0.298 212 F C 2.363 178.106 175.800 -0.095 0.000 1.088 212 F CA 0.808 58.786 58.000 -0.035 0.000 1.358 212 F CB -0.571 38.417 39.000 -0.019 0.000 1.040 212 F HN -0.028 nan 8.300 nan 0.000 0.505 213 A N 0.024 122.896 122.820 0.088 0.000 2.070 213 A HA -0.179 4.151 4.320 0.017 0.000 0.220 213 A C 2.140 179.718 177.584 -0.010 0.000 1.159 213 A CA 1.230 53.268 52.037 0.001 0.000 0.656 213 A CB -0.620 18.382 19.000 0.003 0.000 0.800 213 A HN 0.334 nan 8.150 nan 0.000 0.453 214 K N -0.562 119.831 120.400 -0.010 0.000 2.280 214 K HA -0.063 4.268 4.320 0.017 0.000 0.202 214 K C 1.590 178.178 176.600 -0.021 0.000 1.047 214 K CA 0.901 57.177 56.287 -0.018 0.000 0.942 214 K CB -0.075 32.408 32.500 -0.028 0.000 0.739 214 K HN 0.331 nan 8.250 nan 0.000 0.457 215 R N 0.613 121.092 120.500 -0.035 0.000 2.334 215 R HA 0.188 4.539 4.340 0.017 0.000 0.216 215 R C 0.171 176.450 176.300 -0.035 0.000 0.905 215 R CA 0.074 56.154 56.100 -0.034 0.000 1.064 215 R CB 0.244 30.508 30.300 -0.061 0.000 1.046 215 R HN 0.141 nan 8.270 nan 0.000 0.508 216 I N 1.335 121.883 120.570 -0.037 0.000 2.308 216 I HA 0.006 4.186 4.170 0.017 0.000 0.293 216 I C 1.319 177.431 176.117 -0.009 0.000 1.078 216 I CA -0.047 61.225 61.300 -0.047 0.000 1.292 216 I CB 1.598 39.561 38.000 -0.062 0.000 1.423 216 I HN -0.023 nan 8.210 nan 0.000 0.493 217 T N 5.763 120.330 114.554 0.021 0.000 2.699 217 T HA -0.149 4.211 4.350 0.017 0.000 0.268 217 T C 1.697 176.421 174.700 0.040 0.000 1.036 217 T CA 1.494 63.641 62.100 0.077 0.000 1.147 217 T CB -0.094 68.890 68.868 0.193 0.000 0.862 217 T HN 0.508 nan 8.240 nan 0.000 0.446 218 L N 0.513 121.746 121.223 0.017 0.000 2.551 218 L HA 0.136 4.486 4.340 0.017 0.000 0.228 218 L C 1.857 178.725 176.870 -0.003 0.000 1.153 218 L CA 0.433 55.276 54.840 0.005 0.000 0.851 218 L CB -0.897 41.158 42.059 -0.006 0.000 0.959 218 L HN 0.510 nan 8.230 nan 0.000 0.451 219 G N 1.822 110.618 108.800 -0.006 0.000 2.221 219 G HA2 -0.302 3.668 3.960 0.017 0.000 0.265 219 G HA3 -0.302 3.668 3.960 0.017 0.000 0.265 219 G C 0.189 175.081 174.900 -0.014 0.000 1.041 219 G CA 0.660 45.755 45.100 -0.008 0.000 0.807 219 G HN 0.634 nan 8.290 nan 0.000 0.502 220 R N -2.304 118.180 120.500 -0.026 0.000 2.664 220 R HA 0.690 5.040 4.340 0.017 0.000 0.266 220 R C -0.784 175.483 176.300 -0.054 0.000 1.046 220 R CA -1.303 54.779 56.100 -0.031 0.000 0.885 220 R CB 0.606 30.892 30.300 -0.022 0.000 1.254 220 R HN 0.116 nan 8.270 nan 0.000 0.465 221 L N 1.090 122.275 121.223 -0.063 0.000 2.472 221 L HA 0.312 4.662 4.340 0.017 0.000 0.260 221 L C 0.476 177.296 176.870 -0.082 0.000 1.209 221 L CA 0.589 55.366 54.840 -0.104 0.000 0.817 221 L CB 1.415 43.408 42.059 -0.109 0.000 1.106 221 L HN 0.790 nan 8.230 nan 0.000 0.479 222 S N 0.640 116.279 115.700 -0.102 0.000 2.586 222 S HA 0.310 4.791 4.470 0.017 0.000 0.274 222 S C -0.384 174.188 174.600 -0.046 0.000 1.281 222 S CA -0.788 57.371 58.200 -0.069 0.000 1.035 222 S CB 0.387 63.543 63.200 -0.073 0.000 0.962 222 S HN 0.477 nan 8.310 nan 0.000 0.512 223 E N 3.369 123.551 120.200 -0.030 0.000 2.248 223 E HA 0.281 4.641 4.350 0.017 0.000 0.272 223 E C -1.802 174.789 176.600 -0.015 0.000 1.008 223 E CA -2.309 54.081 56.400 -0.017 0.000 0.856 223 E CB 0.858 30.550 29.700 -0.014 0.000 1.120 223 E HN 0.361 nan 8.360 nan 0.000 0.397 224 P HA -0.135 nan 4.420 nan 0.000 0.218 224 P C 0.610 177.897 177.300 -0.022 0.000 1.148 224 P CA 1.202 64.298 63.100 -0.006 0.000 0.822 224 P CB 0.414 32.115 31.700 0.002 0.000 0.784 225 E N -0.729 119.458 120.200 -0.021 0.000 2.204 225 E HA -0.156 4.205 4.350 0.017 0.000 0.194 225 E C 1.639 178.220 176.600 -0.032 0.000 0.989 225 E CA 0.940 57.324 56.400 -0.026 0.000 0.824 225 E CB -0.805 28.884 29.700 -0.017 0.000 0.756 225 E HN 0.314 nan 8.360 nan 0.000 0.477 226 D N -0.281 120.102 120.400 -0.029 0.000 2.117 226 D HA -0.112 4.539 4.640 0.017 0.000 0.197 226 D C 1.915 178.192 176.300 -0.038 0.000 0.987 226 D CA 0.943 54.925 54.000 -0.030 0.000 0.829 226 D CB -0.031 40.752 40.800 -0.028 0.000 0.961 226 D HN 0.083 nan 8.370 nan 0.000 0.460 227 V N 1.650 121.538 119.914 -0.043 0.000 2.358 227 V HA -0.180 3.951 4.120 0.017 0.000 0.246 227 V C 2.601 178.605 176.094 -0.150 0.000 1.047 227 V CA 1.620 63.881 62.300 -0.066 0.000 1.035 227 V CB -0.780 31.026 31.823 -0.029 0.000 0.658 227 V HN 0.150 nan 8.190 nan 0.000 0.452 228 A N 0.157 122.898 122.820 -0.132 0.000 1.978 228 A HA -0.124 4.206 4.320 0.017 0.000 0.220 228 A C 2.395 179.914 177.584 -0.108 0.000 1.170 228 A CA 2.008 53.954 52.037 -0.151 0.000 0.636 228 A CB -0.672 18.269 19.000 -0.098 0.000 0.810 228 A HN 0.576 nan 8.150 nan 0.000 0.448 229 A N -1.322 121.459 122.820 -0.066 0.000 1.969 229 A HA -0.174 4.156 4.320 0.017 0.000 0.218 229 A C 2.355 179.932 177.584 -0.012 0.000 1.169 229 A CA 1.607 53.626 52.037 -0.030 0.000 0.635 229 A CB -1.237 17.750 19.000 -0.021 0.000 0.810 229 A HN 0.775 nan 8.150 nan 0.000 0.445 230 C N -1.159 118.122 119.300 -0.032 0.000 2.486 230 C HA 0.022 4.492 4.460 0.017 0.000 0.279 230 C C 2.634 177.634 174.990 0.017 0.000 1.302 230 C CA 1.148 60.175 59.018 0.014 0.000 1.720 230 C CB -1.241 26.504 27.740 0.008 0.000 2.030 230 C HN 0.394 nan 8.230 nan 0.000 0.490 231 V N 0.739 120.572 119.914 -0.135 0.000 2.490 231 V HA -0.161 3.969 4.120 0.017 0.000 0.250 231 V C 2.797 178.831 176.094 -0.101 0.000 1.061 231 V CA 2.303 64.482 62.300 -0.201 0.000 1.064 231 V CB -1.018 30.548 31.823 -0.428 0.000 0.670 231 V HN 0.721 nan 8.190 nan 0.000 0.461 232 S N -0.808 114.861 115.700 -0.052 0.000 2.370 232 S HA -0.285 4.196 4.470 0.017 0.000 0.226 232 S C 2.013 176.642 174.600 0.049 0.000 1.033 232 S CA 2.106 60.305 58.200 -0.001 0.000 1.011 232 S CB -0.443 62.776 63.200 0.031 0.000 0.852 232 S HN 0.707 nan 8.310 nan 0.000 0.457 233 Y N 1.873 122.161 120.300 -0.021 0.000 2.145 233 Y HA 0.005 4.565 4.550 0.017 0.000 0.286 233 Y C 1.865 177.768 175.900 0.006 0.000 1.145 233 Y CA 1.674 59.774 58.100 -0.000 0.000 1.148 233 Y CB -0.510 37.949 38.460 -0.002 0.000 0.981 233 Y HN 0.264 nan 8.280 nan 0.000 0.507 234 L N -0.282 120.862 121.223 -0.132 0.000 2.275 234 L HA -0.119 4.231 4.340 0.017 0.000 0.215 234 L C 2.388 179.158 176.870 -0.168 0.000 1.119 234 L CA 0.970 55.699 54.840 -0.186 0.000 0.790 234 L CB -0.638 41.415 42.059 -0.011 0.000 0.919 234 L HN 0.370 nan 8.230 nan 0.000 0.443 235 A N -1.499 121.242 122.820 -0.132 0.000 2.220 235 A HA 0.078 4.408 4.320 0.017 0.000 0.211 235 A C 1.303 178.914 177.584 0.045 0.000 1.176 235 A CA 0.139 52.118 52.037 -0.095 0.000 0.834 235 A CB 0.060 18.915 19.000 -0.242 0.000 0.868 235 A HN 0.272 nan 8.150 nan 0.000 0.488 236 S N 0.056 115.734 115.700 -0.037 0.000 2.652 236 S HA 0.381 4.861 4.470 0.017 0.000 0.270 236 S C -1.522 173.019 174.600 -0.098 0.000 1.243 236 S CA -1.253 56.936 58.200 -0.018 0.000 0.999 236 S CB 1.002 64.190 63.200 -0.019 0.000 0.973 236 S HN 0.158 nan 8.310 nan 0.000 0.544 237 P HA 0.018 nan 4.420 nan 0.000 0.230 237 P C 0.201 177.457 177.300 -0.074 0.000 1.158 237 P CA 0.648 63.705 63.100 -0.072 0.000 0.769 237 P CB -0.030 31.636 31.700 -0.056 0.000 0.807 238 D N 0.226 120.579 120.400 -0.079 0.000 2.350 238 D HA -0.066 4.584 4.640 0.017 0.000 0.216 238 D C 1.568 177.805 176.300 -0.106 0.000 0.968 238 D CA 1.144 55.143 54.000 -0.003 0.000 0.894 238 D CB -0.189 40.711 40.800 0.166 0.000 0.909 238 D HN 0.323 nan 8.370 nan 0.000 0.520 239 S N -0.747 114.720 115.700 -0.388 0.000 2.568 239 S HA 0.065 4.545 4.470 0.017 0.000 0.232 239 S C 1.076 175.600 174.600 -0.127 0.000 0.975 239 S CA -0.498 57.452 58.200 -0.416 0.000 0.949 239 S CB 0.563 63.290 63.200 -0.789 0.000 0.829 239 S HN -0.172 nan 8.310 nan 0.000 0.479 240 D N 1.487 121.853 120.400 -0.055 0.000 2.190 240 D HA -0.124 4.526 4.640 0.017 0.000 0.200 240 D C 0.736 177.093 176.300 0.096 0.000 0.992 240 D CA 1.203 55.206 54.000 0.005 0.000 0.854 240 D CB -0.251 40.560 40.800 0.018 0.000 0.936 240 D HN 0.592 nan 8.370 nan 0.000 0.462 241 Y N 0.049 120.339 120.300 -0.018 0.000 2.532 241 Y HA 0.307 4.868 4.550 0.018 0.000 0.283 241 Y C 0.142 176.054 175.900 0.019 0.000 1.181 241 Y CA -0.283 57.819 58.100 0.004 0.000 1.256 241 Y CB -0.046 38.424 38.460 0.016 0.000 1.112 241 Y HN -0.176 nan 8.280 nan 0.000 0.521 242 M N 0.810 120.403 119.600 -0.011 0.000 2.243 242 M HA 0.445 4.936 4.480 0.017 0.000 0.324 242 M C -1.237 175.028 176.300 -0.058 0.000 1.031 242 M CA -0.112 55.168 55.300 -0.033 0.000 0.949 242 M CB 1.491 34.132 32.600 0.069 0.000 1.615 242 M HN 0.064 nan 8.290 nan 0.000 0.430 243 T N 2.308 116.817 114.554 -0.075 0.000 2.932 243 T HA 0.603 4.964 4.350 0.017 0.000 0.318 243 T C 0.264 174.940 174.700 -0.040 0.000 1.265 243 T CA 0.640 62.708 62.100 -0.053 0.000 1.036 243 T CB 1.449 70.276 68.868 -0.068 0.000 1.209 243 T HN 1.116 nan 8.240 nan 0.000 0.484 244 G N 2.556 111.343 108.800 -0.022 0.000 2.148 244 G HA2 -0.177 3.793 3.960 0.017 0.000 0.254 244 G HA3 -0.177 3.793 3.960 0.017 0.000 0.254 244 G C -0.101 174.792 174.900 -0.011 0.000 0.981 244 G CA 0.258 45.346 45.100 -0.020 0.000 0.670 244 G HN 0.718 nan 8.290 nan 0.000 0.528 245 Q N 0.108 119.911 119.800 0.005 0.000 2.235 245 Q HA 0.675 5.025 4.340 0.017 0.000 0.256 245 Q C -0.339 175.684 176.000 0.038 0.000 0.951 245 Q CA -0.320 55.500 55.803 0.028 0.000 0.890 245 Q CB 1.834 30.599 28.738 0.045 0.000 1.279 245 Q HN 0.174 nan 8.270 nan 0.000 0.444 246 S N 2.208 117.946 115.700 0.064 0.000 2.532 246 S HA 0.384 4.865 4.470 0.017 0.000 0.256 246 S C 0.105 174.785 174.600 0.132 0.000 1.298 246 S CA -0.571 57.677 58.200 0.080 0.000 1.166 246 S CB 0.168 63.383 63.200 0.026 0.000 1.022 246 S HN 0.352 nan 8.310 nan 0.000 0.480 247 L N 2.974 124.254 121.223 0.095 0.000 2.453 247 L HA 0.254 4.604 4.340 0.017 0.000 0.272 247 L C -0.120 176.765 176.870 0.026 0.000 1.182 247 L CA -0.148 54.726 54.840 0.056 0.000 0.858 247 L CB 0.125 42.234 42.059 0.083 0.000 1.120 247 L HN 0.413 nan 8.230 nan 0.000 0.474 248 L N 5.126 126.313 121.223 -0.060 0.000 2.268 248 L HA 0.233 4.584 4.340 0.017 0.000 0.289 248 L C 0.058 176.891 176.870 -0.062 0.000 1.064 248 L CA -0.057 54.723 54.840 -0.100 0.000 0.824 248 L CB 1.034 42.958 42.059 -0.225 0.000 1.202 248 L HN 0.499 nan 8.230 nan 0.000 0.433 249 I N 3.452 124.009 120.570 -0.021 0.000 2.886 249 I HA 0.189 4.370 4.170 0.017 0.000 0.311 249 I C 0.290 176.387 176.117 -0.033 0.000 1.287 249 I CA -0.072 61.218 61.300 -0.017 0.000 0.995 249 I CB 0.037 38.048 38.000 0.019 0.000 1.962 249 I HN 0.527 nan 8.210 nan 0.000 0.586 250 D N 1.932 122.287 120.400 -0.076 0.000 2.513 250 D HA 0.268 4.918 4.640 0.017 0.000 0.222 250 D C 1.277 177.509 176.300 -0.114 0.000 1.210 250 D CA 0.260 54.202 54.000 -0.098 0.000 0.825 250 D CB 0.062 40.786 40.800 -0.127 0.000 1.037 250 D HN 0.461 nan 8.370 nan 0.000 0.506 251 G N 0.257 109.003 108.800 -0.091 0.000 2.155 251 G HA2 -0.063 3.908 3.960 0.017 0.000 0.257 251 G HA3 -0.063 3.908 3.960 0.017 0.000 0.257 251 G C 1.027 175.878 174.900 -0.082 0.000 0.983 251 G CA 0.312 45.369 45.100 -0.072 0.000 0.676 251 G HN 1.421 nan 8.290 nan 0.000 0.528 252 G N -1.487 107.212 108.800 -0.167 0.000 2.414 252 G HA2 -0.104 3.867 3.960 0.017 0.000 0.256 252 G HA3 -0.104 3.867 3.960 0.017 0.000 0.256 252 G C 0.810 175.387 174.900 -0.537 0.000 1.128 252 G CA 0.969 45.877 45.100 -0.320 0.000 0.944 252 G HN 0.828 nan 8.290 nan 0.000 0.500 253 M N -1.310 117.991 119.600 -0.498 0.000 2.429 253 M HA 0.217 4.707 4.480 0.017 0.000 0.265 253 M C 0.881 176.870 176.300 -0.518 0.000 1.120 253 M CA 1.161 56.237 55.300 -0.373 0.000 1.173 253 M CB 0.520 33.000 32.600 -0.201 0.000 1.343 253 M HN 0.134 nan 8.290 nan 0.000 0.464 254 V N 0.353 119.895 119.914 -0.622 0.000 2.680 254 V HA 0.411 4.541 4.120 0.017 0.000 0.309 254 V C -1.340 174.326 176.094 -0.713 0.000 1.052 254 V CA -0.724 61.273 62.300 -0.504 0.000 0.908 254 V CB 2.066 33.729 31.823 -0.267 0.000 1.001 254 V HN 0.057 nan 8.190 nan 0.000 0.431 255 F N 3.071 122.968 119.950 -0.087 0.000 2.467 255 F HA 0.619 5.150 4.527 0.008 0.000 0.336 255 F C 0.400 176.141 175.800 -0.099 0.000 1.123 255 F CA -0.471 57.475 58.000 -0.089 0.000 0.964 255 F CB 1.630 40.596 39.000 -0.057 0.000 1.136 255 F HN 0.383 nan 8.300 nan 0.000 0.447 256 N N 0.000 118.724 118.700 0.041 0.000 1.763 256 N HA 0.000 4.750 4.740 0.017 0.000 0.220 256 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 256 N CB 0.000 38.430 38.487 -0.095 0.000 1.341 256 N HN 0.000 nan 8.380 nan 0.000 0.667