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 1oyo_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAQTNAPWGL ARISSTSPGT STYYYDESAG QGScVYVIDT GIEASHPEFE DATA SEQUENCE GRAQMVKTYY YSSRDGNGHG THCAGTVGSR TYGVAKKTQL FGVKVLDDNG DATA SEQUENCE SGQYSTIIAG MDFVASDKNN RNcPKGVVAS LSLGGGYSSS VNSAAARLQS DATA SEQUENCE SGVMVAVAAG NNNADARNYS PASEPSVcTV GASDRYDRRS SFSNYGSVLD DATA SEQUENCE IFGPGTSILS TWIGGSTRSI SGTSMATPHV AGLAAYLMTL GKTTAASAcR DATA SEQUENCE YIADTANKGD LSNIPFGTVN LLAYNNYQA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.188 177.584 -0.660 0.000 1.274 1 A CA 0.000 51.693 52.037 -0.574 0.000 0.836 1 A CB 0.000 18.444 19.000 -0.926 0.000 0.831 2 A N 0.388 122.953 122.820 -0.427 0.000 2.459 2 A HA 0.738 5.057 4.320 -0.001 0.000 0.296 2 A C -0.858 176.620 177.584 -0.177 0.000 1.039 2 A CA -0.171 51.664 52.037 -0.337 0.000 0.698 2 A CB 1.463 20.327 19.000 -0.227 0.000 1.261 2 A HN 1.106 nan 8.150 nan 0.000 0.405 3 Q N 1.770 121.516 119.800 -0.091 0.000 2.372 3 Q HA 0.455 4.795 4.340 -0.001 0.000 0.259 3 Q C -0.462 175.502 176.000 -0.060 0.000 0.993 3 Q CA -0.197 55.608 55.803 0.003 0.000 0.854 3 Q CB 1.067 29.879 28.738 0.123 0.000 1.231 3 Q HN 0.717 nan 8.270 nan 0.000 0.462 4 T N 3.527 118.044 114.554 -0.061 0.000 2.910 4 T HA 0.148 4.497 4.350 -0.001 0.000 0.293 4 T C 0.021 174.707 174.700 -0.024 0.000 1.015 4 T CA 0.247 62.314 62.100 -0.055 0.000 1.094 4 T CB 0.066 68.911 68.868 -0.038 0.000 0.968 4 T HN 0.991 nan 8.240 nan 0.000 0.521 5 N N 1.011 119.705 118.700 -0.010 0.000 2.725 5 N HA -0.182 4.558 4.740 -0.001 0.000 0.251 5 N C -0.233 175.286 175.510 0.014 0.000 1.031 5 N CA 0.046 53.103 53.050 0.011 0.000 0.720 5 N CB -0.764 37.731 38.487 0.012 0.000 0.930 5 N HN 0.737 nan 8.380 nan 0.000 0.543 6 A N 0.356 123.184 122.820 0.014 0.000 2.313 6 A HA 0.551 4.871 4.320 -0.001 0.000 0.261 6 A C -1.870 175.731 177.584 0.028 0.000 1.090 6 A CA -0.902 51.140 52.037 0.008 0.000 0.807 6 A CB 0.289 19.305 19.000 0.026 0.000 1.055 6 A HN 0.021 nan 8.150 nan 0.000 0.492 7 P HA -0.052 nan 4.420 nan 0.000 0.267 7 P C 1.019 178.322 177.300 0.006 0.000 1.200 7 P CA -0.175 62.947 63.100 0.036 0.000 0.772 7 P CB 0.306 32.011 31.700 0.007 0.000 0.855 8 W N 3.158 124.455 121.300 -0.005 0.000 2.305 8 W HA -0.188 4.472 4.660 -0.001 0.000 0.308 8 W C 1.281 177.773 176.519 -0.044 0.000 1.226 8 W CA 1.629 58.955 57.345 -0.033 0.000 1.253 8 W CB -1.995 27.429 29.460 -0.059 0.000 1.146 8 W HN 0.412 nan 8.180 nan 0.000 0.507 9 G N 2.033 110.184 108.800 -1.082 0.000 2.442 9 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.219 9 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.219 9 G C 1.853 176.467 174.900 -0.476 0.000 1.141 9 G CA 1.495 45.910 45.100 -1.142 0.000 0.763 9 G HN 0.330 nan 8.290 nan 0.000 0.554 10 L N 0.454 121.458 121.223 -0.364 0.000 2.056 10 L HA 0.001 4.340 4.340 -0.001 0.000 0.207 10 L C 3.400 180.060 176.870 -0.351 0.000 1.078 10 L CA 0.934 55.428 54.840 -0.577 0.000 0.749 10 L CB -0.456 41.141 42.059 -0.770 0.000 0.901 10 L HN 0.310 nan 8.230 nan 0.000 0.433 11 A N 0.162 122.924 122.820 -0.098 0.000 1.933 11 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 11 A C 2.344 180.011 177.584 0.139 0.000 1.175 11 A CA 1.689 53.780 52.037 0.090 0.000 0.628 11 A CB -0.449 18.617 19.000 0.110 0.000 0.814 11 A HN 0.251 nan 8.150 nan 0.000 0.444 12 R N 0.178 120.732 120.500 0.090 0.000 2.081 12 R HA 0.021 4.360 4.340 -0.001 0.000 0.235 12 R C 1.696 178.077 176.300 0.135 0.000 1.131 12 R CA 1.618 57.798 56.100 0.133 0.000 0.960 12 R CB -0.721 29.677 30.300 0.163 0.000 0.856 12 R HN 0.549 nan 8.270 nan 0.000 0.436 13 I N 0.304 120.919 120.570 0.076 0.000 2.756 13 I HA -0.173 3.996 4.170 -0.001 0.000 0.262 13 I C 0.928 177.255 176.117 0.351 0.000 1.225 13 I CA 1.519 62.914 61.300 0.159 0.000 1.472 13 I CB -0.093 37.923 38.000 0.026 0.000 1.094 13 I HN 0.265 nan 8.210 nan 0.000 0.454 14 S N -2.175 113.759 115.700 0.390 0.000 2.663 14 S HA 0.229 4.699 4.470 -0.001 0.000 0.243 14 S C 0.320 175.259 174.600 0.565 0.000 1.009 14 S CA -0.600 57.899 58.200 0.498 0.000 0.988 14 S CB 0.396 63.913 63.200 0.530 0.000 0.896 14 S HN 0.152 nan 8.310 nan 0.000 0.502 15 S N -0.410 115.563 115.700 0.454 0.000 2.599 15 S HA 0.608 5.078 4.470 -0.001 0.000 0.294 15 S C 0.323 174.925 174.600 0.004 0.000 1.094 15 S CA -0.315 58.053 58.200 0.279 0.000 0.931 15 S CB 1.938 65.266 63.200 0.213 0.000 1.093 15 S HN 0.173 nan 8.310 nan 0.000 0.488 16 T N 1.505 116.018 114.554 -0.069 0.000 3.040 16 T HA 0.333 4.682 4.350 -0.001 0.000 0.250 16 T C -0.049 174.584 174.700 -0.113 0.000 1.058 16 T CA 0.423 62.379 62.100 -0.240 0.000 0.988 16 T CB -0.241 68.527 68.868 -0.167 0.000 0.993 16 T HN 0.714 nan 8.240 nan 0.000 0.519 17 S N 1.831 117.514 115.700 -0.028 0.000 2.549 17 S HA 0.731 5.200 4.470 -0.001 0.000 0.280 17 S C -3.209 171.406 174.600 0.025 0.000 1.109 17 S CA -1.474 56.723 58.200 -0.005 0.000 0.905 17 S CB 2.458 65.664 63.200 0.010 0.000 1.081 17 S HN -0.022 nan 8.310 nan 0.000 0.477 18 P HA 0.456 nan 4.420 nan 0.000 0.276 18 P C 0.887 178.191 177.300 0.005 0.000 1.261 18 P CA 0.541 63.647 63.100 0.010 0.000 0.800 18 P CB 0.250 31.927 31.700 -0.040 0.000 1.066 19 G N -1.046 107.742 108.800 -0.019 0.000 2.159 19 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.256 19 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.256 19 G C 0.336 175.259 174.900 0.039 0.000 0.977 19 G CA 0.541 45.633 45.100 -0.014 0.000 0.652 19 G HN 0.942 nan 8.290 nan 0.000 0.531 20 T N -1.996 112.606 114.554 0.079 0.000 2.912 20 T HA 0.700 5.050 4.350 -0.001 0.000 0.280 20 T C 1.104 175.865 174.700 0.101 0.000 0.989 20 T CA 0.637 62.798 62.100 0.102 0.000 0.995 20 T CB 1.846 70.803 68.868 0.148 0.000 1.077 20 T HN 1.203 nan 8.240 nan 0.000 0.531 21 S N -1.310 114.440 115.700 0.083 0.000 2.900 21 S HA 0.289 4.759 4.470 -0.001 0.000 0.253 21 S C 0.085 174.697 174.600 0.021 0.000 1.029 21 S CA -0.608 57.630 58.200 0.064 0.000 1.096 21 S CB -0.038 63.194 63.200 0.054 0.000 1.067 21 S HN 0.751 nan 8.310 nan 0.000 0.610 22 T N 2.754 117.294 114.554 -0.022 0.000 2.823 22 T HA 0.444 4.794 4.350 -0.001 0.000 0.279 22 T C -1.676 172.905 174.700 -0.199 0.000 0.998 22 T CA -0.311 61.670 62.100 -0.198 0.000 0.994 22 T CB 1.022 69.623 68.868 -0.446 0.000 0.960 22 T HN 0.315 nan 8.240 nan 0.000 0.448 23 Y N 3.963 124.084 120.300 -0.300 0.000 2.385 23 Y HA 0.476 5.025 4.550 -0.001 0.000 0.341 23 Y C -1.537 174.250 175.900 -0.187 0.000 0.965 23 Y CA -2.217 55.787 58.100 -0.160 0.000 1.180 23 Y CB -0.073 38.337 38.460 -0.083 0.000 1.139 23 Y HN 0.551 nan 8.280 nan 0.000 0.502 24 Y N 7.560 127.807 120.300 -0.089 0.000 2.320 24 Y HA 0.466 5.015 4.550 -0.001 0.000 0.334 24 Y C -0.641 174.717 175.900 -0.904 0.000 1.055 24 Y CA -0.528 57.292 58.100 -0.467 0.000 1.143 24 Y CB 0.698 39.082 38.460 -0.126 0.000 1.193 24 Y HN 0.575 nan 8.280 nan 0.000 0.477 25 Y N -1.140 118.421 120.300 -1.232 0.000 2.638 25 Y HA 0.515 5.064 4.550 -0.001 0.000 0.335 25 Y C -1.571 173.942 175.900 -0.644 0.000 1.155 25 Y CA -1.949 55.541 58.100 -1.016 0.000 1.046 25 Y CB 1.031 38.900 38.460 -0.986 0.000 1.303 25 Y HN 0.489 nan 8.280 nan 0.000 0.460 26 D N 1.638 122.151 120.400 0.187 0.000 2.350 26 D HA 0.102 4.741 4.640 -0.001 0.000 0.249 26 D C 0.916 177.341 176.300 0.209 0.000 1.119 26 D CA -0.193 53.958 54.000 0.250 0.000 0.886 26 D CB 1.151 42.123 40.800 0.285 0.000 1.195 26 D HN 0.612 nan 8.370 nan 0.000 0.437 27 E N 2.023 122.243 120.200 0.034 0.000 2.267 27 E HA -0.237 4.113 4.350 -0.001 0.000 0.197 27 E C 1.741 178.420 176.600 0.132 0.000 0.998 27 E CA 0.903 57.339 56.400 0.059 0.000 0.830 27 E CB -0.701 28.995 29.700 -0.007 0.000 0.751 27 E HN 0.534 nan 8.360 nan 0.000 0.491 28 S N 1.658 117.421 115.700 0.104 0.000 2.400 28 S HA -0.010 4.459 4.470 -0.001 0.000 0.232 28 S C 1.661 176.328 174.600 0.112 0.000 1.025 28 S CA 1.054 59.293 58.200 0.064 0.000 0.993 28 S CB -0.580 62.616 63.200 -0.007 0.000 0.808 28 S HN 0.555 nan 8.310 nan 0.000 0.478 29 A N 0.730 123.692 122.820 0.237 0.000 2.715 29 A HA 0.069 4.389 4.320 -0.001 0.000 0.301 29 A C 1.642 179.336 177.584 0.183 0.000 1.515 29 A CA 1.103 53.308 52.037 0.281 0.000 0.816 29 A CB -2.302 16.811 19.000 0.188 0.000 1.004 29 A HN 2.289 nan 8.150 nan 0.000 0.483 30 G N -2.078 106.812 108.800 0.150 0.000 2.148 30 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.254 30 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.254 30 G C 0.067 174.987 174.900 0.032 0.000 0.981 30 G CA 1.144 46.296 45.100 0.087 0.000 0.670 30 G HN 2.179 nan 8.290 nan 0.000 0.528 31 Q N -0.964 118.851 119.800 0.025 0.000 2.364 31 Q HA 0.463 4.802 4.340 -0.001 0.000 0.267 31 Q C 1.351 177.350 176.000 -0.002 0.000 0.999 31 Q CA 0.237 56.043 55.803 0.005 0.000 0.886 31 Q CB 1.230 29.973 28.738 0.009 0.000 1.243 31 Q HN 1.571 nan 8.270 nan 0.000 0.415 32 G N 1.377 110.173 108.800 -0.007 0.000 2.234 32 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.235 32 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.235 32 G C 0.184 175.088 174.900 0.006 0.000 0.997 32 G CA 0.154 45.254 45.100 -0.001 0.000 0.623 32 G HN 1.127 nan 8.290 nan 0.000 0.514 33 S N -1.030 114.672 115.700 0.002 0.000 2.722 33 S HA 0.789 5.258 4.470 -0.001 0.000 0.292 33 S C -0.084 174.513 174.600 -0.004 0.000 1.135 33 S CA -0.154 58.056 58.200 0.017 0.000 1.003 33 S CB 2.577 65.791 63.200 0.024 0.000 1.067 33 S HN 0.983 nan 8.310 nan 0.000 0.546 34 c N 1.207 119.827 118.600 0.033 0.000 2.626 34 c HA 0.779 5.349 4.570 -0.001 0.000 0.310 34 c C -0.658 173.462 174.090 0.050 0.000 1.191 34 c CA -0.620 55.701 56.329 -0.012 0.000 1.517 34 c CB 1.139 43.739 42.510 0.149 0.000 2.102 34 c HN 0.766 nan 8.230 nan 0.000 0.479 35 V N 2.647 122.529 119.914 -0.053 0.000 2.483 35 V HA 0.365 4.484 4.120 -0.001 0.000 0.297 35 V C -1.139 174.987 176.094 0.054 0.000 1.027 35 V CA -0.552 61.781 62.300 0.054 0.000 0.855 35 V CB 1.101 32.928 31.823 0.007 0.000 0.995 35 V HN 0.817 nan 8.190 nan 0.000 0.424 36 Y N 3.108 123.490 120.300 0.138 0.000 2.327 36 Y HA 0.483 5.033 4.550 -0.001 0.000 0.336 36 Y C 0.293 176.256 175.900 0.104 0.000 1.035 36 Y CA -0.494 57.711 58.100 0.176 0.000 1.165 36 Y CB 1.718 40.291 38.460 0.188 0.000 1.181 36 Y HN 0.396 nan 8.280 nan 0.000 0.494 37 V N 6.445 126.478 119.914 0.199 0.000 2.333 37 V HA 0.257 4.376 4.120 -0.001 0.000 0.274 37 V C -0.020 176.169 176.094 0.159 0.000 1.028 37 V CA -0.701 61.676 62.300 0.129 0.000 0.851 37 V CB 0.597 32.443 31.823 0.039 0.000 1.000 37 V HN 0.596 nan 8.190 nan 0.000 0.456 38 I N 5.234 125.902 120.570 0.164 0.000 2.282 38 I HA 0.431 4.601 4.170 -0.001 0.000 0.290 38 I C 0.285 176.485 176.117 0.138 0.000 1.090 38 I CA 0.449 61.845 61.300 0.160 0.000 1.231 38 I CB 0.312 38.401 38.000 0.148 0.000 1.434 38 I HN 0.674 nan 8.210 nan 0.000 0.487 39 D N 2.362 122.843 120.400 0.135 0.000 4.378 39 D HA 0.104 4.744 4.640 -0.001 0.000 0.318 39 D C 0.901 177.266 176.300 0.110 0.000 1.651 39 D CA 0.099 54.183 54.000 0.140 0.000 0.976 39 D CB 1.135 42.034 40.800 0.165 0.000 1.451 39 D HN 0.342 nan 8.370 nan 0.000 0.665 40 T N -0.897 113.710 114.554 0.089 0.000 3.129 40 T HA 0.503 4.852 4.350 -0.001 0.000 0.251 40 T C 0.970 175.676 174.700 0.009 0.000 1.117 40 T CA 0.892 63.006 62.100 0.022 0.000 1.034 40 T CB 0.173 69.033 68.868 -0.014 0.000 0.968 40 T HN 0.788 nan 8.240 nan 0.000 0.526 41 G N 0.724 109.540 108.800 0.027 0.000 2.434 41 G HA2 0.148 4.107 3.960 -0.001 0.000 0.671 41 G HA3 0.148 4.107 3.960 -0.001 0.000 0.671 41 G C -1.367 173.514 174.900 -0.032 0.000 1.280 41 G CA -0.728 44.374 45.100 0.004 0.000 0.975 41 G HN 0.527 nan 8.290 nan 0.000 0.510 42 I N -0.147 120.388 120.570 -0.059 0.000 2.619 42 I HA 0.366 4.536 4.170 -0.001 0.000 0.292 42 I C 0.133 176.210 176.117 -0.068 0.000 1.100 42 I CA -0.648 60.589 61.300 -0.105 0.000 1.043 42 I CB 2.356 40.208 38.000 -0.247 0.000 1.239 42 I HN 0.686 nan 8.210 nan 0.000 0.420 43 E N 4.881 125.093 120.200 0.019 0.000 1.802 43 E HA 0.255 4.604 4.350 -0.001 0.000 0.265 43 E C 1.018 177.713 176.600 0.160 0.000 1.168 43 E CA -0.080 56.377 56.400 0.095 0.000 1.033 43 E CB 0.743 30.536 29.700 0.156 0.000 1.095 43 E HN 0.800 nan 8.360 nan 0.000 0.436 44 A N 2.871 125.700 122.820 0.016 0.000 2.032 44 A HA -0.223 4.096 4.320 -0.001 0.000 0.221 44 A C 2.124 179.801 177.584 0.156 0.000 1.165 44 A CA 1.840 53.871 52.037 -0.010 0.000 0.645 44 A CB -0.424 18.543 19.000 -0.055 0.000 0.807 44 A HN 0.636 nan 8.150 nan 0.000 0.453 45 S N -1.296 114.494 115.700 0.150 0.000 2.561 45 S HA -0.057 4.413 4.470 -0.001 0.000 0.225 45 S C 0.647 175.356 174.600 0.183 0.000 0.977 45 S CA 0.198 58.477 58.200 0.132 0.000 0.926 45 S CB -0.761 62.480 63.200 0.068 0.000 0.769 45 S HN 0.702 nan 8.310 nan 0.000 0.533 46 H N 3.036 122.231 119.070 0.208 0.000 3.004 46 H HA 0.162 4.717 4.556 -0.001 0.000 0.316 46 H C -1.655 173.702 175.328 0.049 0.000 1.014 46 H CA -1.261 54.857 56.048 0.117 0.000 1.454 46 H CB 0.814 30.625 29.762 0.082 0.000 1.472 46 H HN 0.052 nan 8.280 nan 0.000 0.571 47 P HA -0.219 nan 4.420 nan 0.000 0.217 47 P C 1.057 178.414 177.300 0.095 0.000 1.148 47 P CA 1.176 64.343 63.100 0.111 0.000 0.828 47 P CB 0.286 32.011 31.700 0.042 0.000 0.783 48 E N -1.796 118.471 120.200 0.111 0.000 2.333 48 E HA -0.115 4.235 4.350 -0.001 0.000 0.198 48 E C 1.355 177.757 176.600 -0.331 0.000 1.007 48 E CA 0.919 57.185 56.400 -0.224 0.000 0.845 48 E CB -0.444 28.958 29.700 -0.496 0.000 0.766 48 E HN 0.373 nan 8.360 nan 0.000 0.507 49 F N 0.524 120.488 119.950 0.022 0.000 2.754 49 F HA 0.095 4.621 4.527 -0.001 0.000 0.297 49 F C 0.844 176.631 175.800 -0.021 0.000 1.122 49 F CA 0.127 58.113 58.000 -0.024 0.000 1.400 49 F CB -0.007 38.979 39.000 -0.023 0.000 1.117 49 F HN -0.077 nan 8.300 nan 0.000 0.587 50 E N -0.353 119.928 120.200 0.135 0.000 2.539 50 E HA -0.280 4.069 4.350 -0.001 0.000 0.253 50 E C 1.460 178.103 176.600 0.072 0.000 1.145 50 E CA 0.331 56.777 56.400 0.076 0.000 0.738 50 E CB -1.842 27.881 29.700 0.038 0.000 1.308 50 E HN 0.592 nan 8.360 nan 0.000 0.409 51 G N -0.128 108.732 108.800 0.099 0.000 2.162 51 G HA2 -0.403 3.557 3.960 -0.001 0.000 0.260 51 G HA3 -0.403 3.557 3.960 -0.001 0.000 0.260 51 G C 0.645 175.554 174.900 0.015 0.000 0.976 51 G CA 0.540 45.672 45.100 0.054 0.000 0.655 51 G HN 0.383 nan 8.290 nan 0.000 0.533 52 R N 0.083 120.594 120.500 0.018 0.000 2.317 52 R HA 0.525 4.865 4.340 -0.001 0.000 0.208 52 R C 1.127 177.327 176.300 -0.167 0.000 0.914 52 R CA 0.729 56.792 56.100 -0.061 0.000 1.060 52 R CB 0.418 30.695 30.300 -0.038 0.000 1.015 52 R HN 0.563 nan 8.270 nan 0.000 0.498 53 A N 1.569 124.289 122.820 -0.167 0.000 2.355 53 A HA 0.508 4.828 4.320 -0.001 0.000 0.324 53 A C -0.876 176.590 177.584 -0.197 0.000 1.117 53 A CA -0.628 51.215 52.037 -0.324 0.000 0.785 53 A CB 1.172 19.768 19.000 -0.674 0.000 1.254 53 A HN 0.203 nan 8.150 nan 0.000 0.453 54 Q N 1.369 121.073 119.800 -0.160 0.000 2.386 54 Q HA 0.549 4.889 4.340 -0.001 0.000 0.274 54 Q C -1.528 174.489 176.000 0.028 0.000 1.011 54 Q CA -0.941 54.845 55.803 -0.027 0.000 0.867 54 Q CB 1.079 29.852 28.738 0.057 0.000 1.409 54 Q HN 0.496 nan 8.270 nan 0.000 0.395 55 M N 2.542 122.148 119.600 0.010 0.000 2.217 55 M HA 0.183 4.663 4.480 -0.001 0.000 0.354 55 M C 0.023 176.348 176.300 0.041 0.000 1.225 55 M CA -0.142 55.167 55.300 0.016 0.000 1.137 55 M CB 1.389 33.983 32.600 -0.010 0.000 1.576 55 M HN 0.818 nan 8.290 nan 0.000 0.461 56 V N 2.420 122.363 119.914 0.049 0.000 3.562 56 V HA 0.170 4.290 4.120 -0.001 0.000 0.270 56 V C -0.241 175.823 176.094 -0.050 0.000 1.418 56 V CA 0.482 62.815 62.300 0.055 0.000 1.033 56 V CB 0.564 32.459 31.823 0.120 0.000 0.820 56 V HN 0.896 nan 8.190 nan 0.000 0.441 57 K N 0.152 120.449 120.400 -0.171 0.000 2.600 57 K HA 0.475 4.795 4.320 -0.001 0.000 0.262 57 K C -1.094 175.279 176.600 -0.379 0.000 0.935 57 K CA 0.008 56.022 56.287 -0.455 0.000 0.866 57 K CB 1.648 33.520 32.500 -1.045 0.000 1.354 57 K HN 0.095 nan 8.250 nan 0.000 0.419 58 T N 2.752 117.037 114.554 -0.448 0.000 2.924 58 T HA 0.415 4.764 4.350 -0.001 0.000 0.291 58 T C -0.393 173.941 174.700 -0.610 0.000 1.045 58 T CA -0.395 61.519 62.100 -0.309 0.000 1.015 58 T CB 0.937 69.728 68.868 -0.129 0.000 1.103 58 T HN 0.489 nan 8.240 nan 0.000 0.496 59 Y N -0.746 119.428 120.300 -0.210 0.000 2.557 59 Y HA 0.417 4.966 4.550 -0.001 0.000 0.247 59 Y C -0.323 175.072 175.900 -0.841 0.000 1.164 59 Y CA -0.604 57.205 58.100 -0.486 0.000 1.218 59 Y CB 0.256 38.404 38.460 -0.521 0.000 1.210 59 Y HN 0.603 nan 8.280 nan 0.000 0.529 60 Y N -3.481 116.744 120.300 -0.125 0.000 2.833 60 Y HA 0.224 4.773 4.550 -0.001 0.000 0.319 60 Y C 0.744 176.460 175.900 -0.306 0.000 1.254 60 Y CA -1.672 56.274 58.100 -0.257 0.000 1.138 60 Y CB -0.002 38.411 38.460 -0.077 0.000 1.352 60 Y HN -0.168 nan 8.280 nan 0.000 0.546 61 Y N -0.570 119.829 120.300 0.165 0.000 2.207 61 Y HA -0.081 4.468 4.550 -0.001 0.000 0.287 61 Y C 1.376 177.301 175.900 0.041 0.000 1.156 61 Y CA 1.400 59.542 58.100 0.069 0.000 1.182 61 Y CB -0.210 38.287 38.460 0.062 0.000 0.979 61 Y HN 0.287 nan 8.280 nan 0.000 0.521 62 S N -1.192 114.624 115.700 0.194 0.000 2.632 62 S HA 0.392 4.862 4.470 -0.001 0.000 0.289 62 S C 0.631 175.273 174.600 0.070 0.000 1.115 62 S CA -0.287 57.974 58.200 0.102 0.000 0.889 62 S CB 1.272 64.528 63.200 0.092 0.000 1.116 62 S HN 0.147 nan 8.310 nan 0.000 0.486 63 S N 1.600 117.317 115.700 0.028 0.000 2.556 63 S HA 0.184 4.654 4.470 -0.001 0.000 0.216 63 S C 0.747 175.353 174.600 0.010 0.000 0.970 63 S CA -0.514 57.692 58.200 0.010 0.000 0.912 63 S CB -0.209 62.979 63.200 -0.020 0.000 0.790 63 S HN 0.744 nan 8.310 nan 0.000 0.504 64 R N 2.236 122.744 120.500 0.014 0.000 2.539 64 R HA 0.218 4.558 4.340 -0.001 0.000 0.275 64 R C -1.219 175.072 176.300 -0.015 0.000 1.077 64 R CA -0.031 56.069 56.100 -0.000 0.000 1.097 64 R CB 0.057 30.359 30.300 0.003 0.000 1.018 64 R HN 0.071 nan 8.270 nan 0.000 0.483 65 D N 1.984 122.363 120.400 -0.035 0.000 2.393 65 D HA 0.224 4.864 4.640 -0.001 0.000 0.232 65 D C 0.551 176.799 176.300 -0.087 0.000 1.192 65 D CA -0.037 53.922 54.000 -0.068 0.000 0.882 65 D CB 0.688 41.432 40.800 -0.093 0.000 1.038 65 D HN 0.718 nan 8.370 nan 0.000 0.499 66 G N 3.577 112.330 108.800 -0.077 0.000 3.189 66 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.225 66 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.225 66 G C 1.069 175.919 174.900 -0.082 0.000 1.159 66 G CA -0.272 44.788 45.100 -0.067 0.000 0.763 66 G HN 0.501 nan 8.290 nan 0.000 0.549 67 N N 0.051 118.674 118.700 -0.129 0.000 2.607 67 N HA 0.150 4.890 4.740 -0.001 0.000 0.207 67 N C 1.737 177.053 175.510 -0.323 0.000 1.040 67 N CA 1.573 54.548 53.050 -0.124 0.000 0.947 67 N CB 0.566 39.001 38.487 -0.087 0.000 1.293 67 N HN 0.289 nan 8.380 nan 0.000 0.446 68 G N 0.426 108.899 108.800 -0.546 0.000 2.352 68 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.204 68 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.204 68 G C 0.929 175.263 174.900 -0.942 0.000 1.004 68 G CA 0.458 44.762 45.100 -1.326 0.000 0.648 68 G HN 0.547 nan 8.290 nan 0.000 0.491 69 H N 1.389 120.188 119.070 -0.452 0.000 2.290 69 H HA -0.107 4.448 4.556 -0.001 0.000 0.298 69 H C 2.724 178.032 175.328 -0.033 0.000 1.087 69 H CA 2.866 58.859 56.048 -0.092 0.000 1.291 69 H CB -0.612 29.140 29.762 -0.017 0.000 1.369 69 H HN 0.452 nan 8.280 nan 0.000 0.492 70 G N -0.681 108.138 108.800 0.032 0.000 2.422 70 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.218 70 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.218 70 G C 1.797 176.676 174.900 -0.035 0.000 1.146 70 G CA 1.227 46.333 45.100 0.010 0.000 0.769 70 G HN 0.423 nan 8.290 nan 0.000 0.547 71 T N -0.394 114.118 114.554 -0.071 0.000 2.821 71 T HA -0.093 4.256 4.350 -0.001 0.000 0.267 71 T C 2.004 176.742 174.700 0.064 0.000 1.046 71 T CA 1.143 63.248 62.100 0.009 0.000 1.139 71 T CB -0.326 68.515 68.868 -0.045 0.000 0.871 71 T HN 0.392 nan 8.240 nan 0.000 0.454 72 H N 0.241 119.271 119.070 -0.067 0.000 2.326 72 H HA -0.071 4.484 4.556 -0.001 0.000 0.301 72 H C 2.373 177.667 175.328 -0.056 0.000 1.081 72 H CA 1.539 57.592 56.048 0.008 0.000 1.334 72 H CB -0.440 29.406 29.762 0.139 0.000 1.385 72 H HN 0.340 nan 8.280 nan 0.000 0.504 73 C N 0.947 120.261 119.300 0.023 0.000 2.429 73 C HA -0.083 4.377 4.460 -0.001 0.000 0.277 73 C C 3.227 178.196 174.990 -0.035 0.000 1.262 73 C CA 0.997 59.995 59.018 -0.034 0.000 1.733 73 C CB -1.240 26.451 27.740 -0.081 0.000 2.010 73 C HN 0.694 nan 8.230 nan 0.000 0.483 74 A N 0.800 123.619 122.820 -0.001 0.000 1.933 74 A HA 0.032 4.351 4.320 -0.001 0.000 0.218 74 A C 2.403 180.070 177.584 0.138 0.000 1.175 74 A CA 2.103 54.153 52.037 0.021 0.000 0.628 74 A CB -1.210 17.747 19.000 -0.072 0.000 0.814 74 A HN 0.568 nan 8.150 nan 0.000 0.444 75 G N -1.301 107.582 108.800 0.138 0.000 2.422 75 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.218 75 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.218 75 G C 1.532 176.371 174.900 -0.101 0.000 1.146 75 G CA 1.601 46.702 45.100 0.002 0.000 0.769 75 G HN 0.434 nan 8.290 nan 0.000 0.547 76 T N 0.577 115.020 114.554 -0.185 0.000 2.904 76 T HA -0.040 4.309 4.350 -0.001 0.000 0.267 76 T C 2.555 177.099 174.700 -0.261 0.000 1.059 76 T CA 0.984 62.905 62.100 -0.298 0.000 1.137 76 T CB -0.059 68.576 68.868 -0.388 0.000 0.879 76 T HN 0.078 nan 8.240 nan 0.000 0.467 77 V N 0.595 120.422 119.914 -0.145 0.000 2.244 77 V HA 0.089 4.208 4.120 -0.001 0.000 0.244 77 V C 2.066 178.112 176.094 -0.080 0.000 1.042 77 V CA 1.860 64.100 62.300 -0.100 0.000 1.006 77 V CB -0.535 31.259 31.823 -0.050 0.000 0.641 77 V HN 0.573 nan 8.190 nan 0.000 0.446 78 G N -0.158 108.626 108.800 -0.027 0.000 5.084 78 G HA2 0.299 4.259 3.960 -0.001 0.000 0.241 78 G HA3 0.299 4.259 3.960 -0.001 0.000 0.241 78 G C 0.057 174.975 174.900 0.029 0.000 0.918 78 G CA 0.501 45.590 45.100 -0.017 0.000 0.754 78 G HN 0.511 nan 8.290 nan 0.000 0.478 79 S N -0.687 115.004 115.700 -0.016 0.000 2.614 79 S HA 0.374 4.844 4.470 -0.001 0.000 0.265 79 S C 1.491 175.990 174.600 -0.168 0.000 1.303 79 S CA -0.429 57.690 58.200 -0.136 0.000 1.000 79 S CB 2.294 65.303 63.200 -0.318 0.000 0.935 79 S HN 0.355 nan 8.310 nan 0.000 0.551 80 R N 0.466 120.852 120.500 -0.190 0.000 2.080 80 R HA -0.121 4.218 4.340 -0.001 0.000 0.236 80 R C 1.763 177.898 176.300 -0.275 0.000 1.137 80 R CA 2.228 58.218 56.100 -0.183 0.000 0.943 80 R CB -1.150 29.063 30.300 -0.145 0.000 0.846 80 R HN 0.829 nan 8.270 nan 0.000 0.431 81 T N -0.589 113.693 114.554 -0.454 0.000 2.937 81 T HA -0.025 4.324 4.350 -0.001 0.000 0.260 81 T C 0.727 174.931 174.700 -0.826 0.000 1.051 81 T CA 0.998 62.669 62.100 -0.715 0.000 1.141 81 T CB -0.056 68.157 68.868 -1.091 0.000 0.879 81 T HN 0.351 nan 8.240 nan 0.000 0.459 82 Y N 1.000 121.177 120.300 -0.206 0.000 2.467 82 Y HA 0.527 5.077 4.550 -0.001 0.000 0.250 82 Y C 1.377 177.103 175.900 -0.290 0.000 1.155 82 Y CA -1.322 56.631 58.100 -0.244 0.000 1.249 82 Y CB 0.015 38.310 38.460 -0.275 0.000 1.146 82 Y HN 0.113 nan 8.280 nan 0.000 0.524 83 G N -0.406 108.277 108.800 -0.194 0.000 2.412 83 G HA2 0.409 4.369 3.960 -0.001 0.000 0.318 83 G HA3 0.409 4.369 3.960 -0.001 0.000 0.318 83 G C 0.544 175.297 174.900 -0.245 0.000 1.146 83 G CA -0.369 44.608 45.100 -0.205 0.000 0.882 83 G HN 0.016 nan 8.290 nan 0.000 0.501 84 V N 1.391 121.155 119.914 -0.250 0.000 2.302 84 V HA 0.101 4.221 4.120 -0.001 0.000 0.243 84 V C 1.949 177.968 176.094 -0.126 0.000 1.036 84 V CA 1.955 64.120 62.300 -0.225 0.000 1.020 84 V CB -0.343 31.363 31.823 -0.196 0.000 0.657 84 V HN 0.808 nan 8.190 nan 0.000 0.453 85 A N -0.152 122.620 122.820 -0.081 0.000 2.690 85 A HA 0.369 4.688 4.320 -0.001 0.000 0.342 85 A C 0.956 178.513 177.584 -0.046 0.000 1.410 85 A CA -0.427 51.606 52.037 -0.007 0.000 0.958 85 A CB 0.011 19.045 19.000 0.057 0.000 1.153 85 A HN 0.426 nan 8.150 nan 0.000 0.497 86 K N 0.617 120.957 120.400 -0.100 0.000 2.515 86 K HA -0.075 4.245 4.320 -0.001 0.000 0.196 86 K C 0.607 177.187 176.600 -0.033 0.000 1.038 86 K CA 1.097 57.328 56.287 -0.093 0.000 0.967 86 K CB 0.076 32.482 32.500 -0.157 0.000 0.780 86 K HN 0.571 nan 8.250 nan 0.000 0.483 87 K N 0.121 120.518 120.400 -0.005 0.000 2.469 87 K HA 0.077 4.396 4.320 -0.001 0.000 0.204 87 K C 0.089 176.678 176.600 -0.017 0.000 1.047 87 K CA -0.122 56.165 56.287 0.000 0.000 1.072 87 K CB 1.308 33.822 32.500 0.023 0.000 0.863 87 K HN -0.080 nan 8.250 nan 0.000 0.530 88 T N 0.782 115.319 114.554 -0.028 0.000 2.828 88 T HA 0.060 4.409 4.350 -0.001 0.000 0.290 88 T C -0.416 174.207 174.700 -0.128 0.000 1.019 88 T CA -0.244 61.820 62.100 -0.060 0.000 1.031 88 T CB 0.918 69.758 68.868 -0.046 0.000 1.001 88 T HN 0.061 nan 8.240 nan 0.000 0.531 89 Q N 2.359 122.030 119.800 -0.214 0.000 2.257 89 Q HA 0.552 4.891 4.340 -0.001 0.000 0.255 89 Q C -1.540 174.108 176.000 -0.587 0.000 0.920 89 Q CA -0.255 55.307 55.803 -0.402 0.000 0.927 89 Q CB 0.675 29.131 28.738 -0.469 0.000 1.229 89 Q HN 0.588 nan 8.270 nan 0.000 0.433 90 L N 4.811 125.667 121.223 -0.612 0.000 2.322 90 L HA 0.578 4.917 4.340 -0.001 0.000 0.281 90 L C -0.865 175.598 176.870 -0.677 0.000 1.014 90 L CA -0.530 53.973 54.840 -0.561 0.000 0.815 90 L CB 1.068 42.888 42.059 -0.399 0.000 1.247 90 L HN 0.658 nan 8.230 nan 0.000 0.421 91 F N 0.643 120.405 119.950 -0.314 0.000 2.493 91 F HA 0.617 5.144 4.527 -0.001 0.000 0.329 91 F C 0.759 176.464 175.800 -0.158 0.000 1.126 91 F CA -0.847 56.962 58.000 -0.318 0.000 0.937 91 F CB 2.126 40.720 39.000 -0.676 0.000 1.146 91 F HN 0.443 nan 8.300 nan 0.000 0.442 92 G N 1.927 110.788 108.800 0.102 0.000 2.356 92 G HA2 0.583 4.542 3.960 -0.001 0.000 0.322 92 G HA3 0.583 4.542 3.960 -0.001 0.000 0.322 92 G C -1.526 173.450 174.900 0.128 0.000 1.125 92 G CA -0.587 44.560 45.100 0.079 0.000 0.885 92 G HN 0.456 nan 8.290 nan 0.000 0.467 93 V N 2.378 122.386 119.914 0.157 0.000 2.409 93 V HA 0.336 4.455 4.120 -0.001 0.000 0.290 93 V C 0.102 176.282 176.094 0.143 0.000 1.017 93 V CA -0.998 61.387 62.300 0.142 0.000 0.841 93 V CB 1.563 33.532 31.823 0.243 0.000 1.003 93 V HN 0.783 nan 8.190 nan 0.000 0.426 94 K N 3.849 124.322 120.400 0.121 0.000 2.231 94 K HA 0.352 4.672 4.320 -0.001 0.000 0.275 94 K C 0.644 177.465 176.600 0.369 0.000 1.105 94 K CA -0.217 56.184 56.287 0.192 0.000 0.931 94 K CB 0.991 33.583 32.500 0.155 0.000 1.296 94 K HN 0.667 nan 8.250 nan 0.000 0.446 95 V N 2.346 122.449 119.914 0.317 0.000 3.643 95 V HA 0.288 4.407 4.120 -0.001 0.000 0.280 95 V C 0.181 176.490 176.094 0.359 0.000 1.351 95 V CA -0.233 62.249 62.300 0.303 0.000 1.073 95 V CB -0.278 31.600 31.823 0.092 0.000 0.863 95 V HN 0.450 nan 8.190 nan 0.000 0.436 96 L N 2.269 123.632 121.223 0.233 0.000 2.334 96 L HA 0.602 4.942 4.340 -0.001 0.000 0.276 96 L C -0.165 176.542 176.870 -0.272 0.000 1.014 96 L CA -0.831 54.033 54.840 0.040 0.000 0.815 96 L CB 1.791 43.845 42.059 -0.008 0.000 1.268 96 L HN 0.300 nan 8.230 nan 0.000 0.428 97 D N -0.506 119.575 120.400 -0.532 0.000 2.447 97 D HA 0.016 4.656 4.640 -0.001 0.000 0.265 97 D C 0.254 176.356 176.300 -0.331 0.000 1.250 97 D CA -0.460 53.084 54.000 -0.761 0.000 1.046 97 D CB 0.579 40.966 40.800 -0.689 0.000 1.095 97 D HN 0.354 nan 8.370 nan 0.000 0.555 98 D N -1.239 119.013 120.400 -0.246 0.000 2.378 98 D HA -0.061 4.578 4.640 -0.001 0.000 0.227 98 D C 0.468 176.712 176.300 -0.093 0.000 1.012 98 D CA 0.377 54.297 54.000 -0.134 0.000 0.905 98 D CB -0.183 40.562 40.800 -0.090 0.000 0.895 98 D HN 0.295 nan 8.370 nan 0.000 0.532 99 N N -0.286 118.351 118.700 -0.105 0.000 2.280 99 N HA 0.071 4.811 4.740 -0.001 0.000 0.192 99 N C 1.251 176.712 175.510 -0.082 0.000 1.109 99 N CA 0.598 53.607 53.050 -0.069 0.000 0.855 99 N CB 1.184 39.636 38.487 -0.059 0.000 0.974 99 N HN 0.181 nan 8.380 nan 0.000 0.482 100 G N 0.937 109.669 108.800 -0.113 0.000 2.136 100 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.242 100 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.242 100 G C -0.018 174.809 174.900 -0.123 0.000 0.989 100 G CA 0.556 45.574 45.100 -0.136 0.000 0.682 100 G HN 0.495 nan 8.290 nan 0.000 0.522 101 S N -1.097 114.542 115.700 -0.103 0.000 2.600 101 S HA 0.973 5.443 4.470 -0.001 0.000 0.300 101 S C 0.036 174.619 174.600 -0.028 0.000 1.087 101 S CA 0.063 58.222 58.200 -0.068 0.000 0.965 101 S CB 2.975 66.140 63.200 -0.058 0.000 1.089 101 S HN 1.896 nan 8.310 nan 0.000 0.496 102 G N 0.546 109.350 108.800 0.007 0.000 2.673 102 G HA2 0.544 4.504 3.960 -0.001 0.000 0.292 102 G HA3 0.544 4.504 3.960 -0.001 0.000 0.292 102 G C -1.666 173.245 174.900 0.018 0.000 1.450 102 G CA -0.926 44.224 45.100 0.084 0.000 0.837 102 G HN 0.973 nan 8.290 nan 0.000 0.505 103 Q N -0.009 119.807 119.800 0.026 0.000 2.227 103 Q HA 0.338 4.678 4.340 -0.001 0.000 0.245 103 Q C -0.037 175.997 176.000 0.057 0.000 0.926 103 Q CA -0.794 54.994 55.803 -0.025 0.000 0.895 103 Q CB 1.247 29.973 28.738 -0.019 0.000 1.230 103 Q HN 0.476 nan 8.270 nan 0.000 0.450 104 Y N 1.535 121.807 120.300 -0.047 0.000 2.193 104 Y HA -0.274 4.276 4.550 -0.001 0.000 0.285 104 Y C 2.826 178.671 175.900 -0.091 0.000 1.166 104 Y CA 1.775 59.836 58.100 -0.064 0.000 1.181 104 Y CB -0.670 37.755 38.460 -0.059 0.000 0.976 104 Y HN 0.879 nan 8.280 nan 0.000 0.520 105 S N -1.482 114.264 115.700 0.077 0.000 2.382 105 S HA -0.207 4.263 4.470 -0.001 0.000 0.228 105 S C 2.143 176.671 174.600 -0.120 0.000 1.027 105 S CA 1.696 59.880 58.200 -0.025 0.000 0.991 105 S CB -1.139 62.043 63.200 -0.030 0.000 0.823 105 S HN 0.569 nan 8.310 nan 0.000 0.469 106 T N 0.328 114.785 114.554 -0.162 0.000 2.985 106 T HA 0.190 4.540 4.350 -0.001 0.000 0.266 106 T C 1.731 176.190 174.700 -0.401 0.000 1.076 106 T CA 0.699 62.565 62.100 -0.389 0.000 1.135 106 T CB -0.646 67.975 68.868 -0.411 0.000 0.890 106 T HN 0.435 nan 8.240 nan 0.000 0.480 107 I N 0.450 120.927 120.570 -0.155 0.000 2.252 107 I HA -0.008 4.162 4.170 -0.001 0.000 0.245 107 I C 2.380 178.429 176.117 -0.114 0.000 1.102 107 I CA 1.158 62.405 61.300 -0.088 0.000 1.385 107 I CB -0.228 37.798 38.000 0.043 0.000 1.064 107 I HN 0.264 nan 8.210 nan 0.000 0.414 108 I N 0.555 121.056 120.570 -0.115 0.000 2.226 108 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 108 I C 2.758 178.813 176.117 -0.104 0.000 1.100 108 I CA 1.348 62.583 61.300 -0.108 0.000 1.374 108 I CB -0.465 37.473 38.000 -0.103 0.000 1.057 108 I HN 0.184 nan 8.210 nan 0.000 0.413 109 A N 0.864 123.582 122.820 -0.169 0.000 1.908 109 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 109 A C 2.436 179.996 177.584 -0.039 0.000 1.181 109 A CA 1.981 53.935 52.037 -0.138 0.000 0.627 109 A CB -1.471 17.362 19.000 -0.279 0.000 0.818 109 A HN 0.473 nan 8.150 nan 0.000 0.445 110 G N -0.865 107.827 108.800 -0.179 0.000 2.422 110 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.218 110 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.218 110 G C 1.633 176.627 174.900 0.156 0.000 1.146 110 G CA 1.159 46.315 45.100 0.093 0.000 0.769 110 G HN 0.475 nan 8.290 nan 0.000 0.547 111 M N 0.449 120.075 119.600 0.042 0.000 2.132 111 M HA -0.013 4.467 4.480 -0.001 0.000 0.263 111 M C 2.063 178.364 176.300 0.002 0.000 1.065 111 M CA 1.215 56.523 55.300 0.014 0.000 1.122 111 M CB -0.285 32.300 32.600 -0.026 0.000 1.365 111 M HN 0.059 nan 8.290 nan 0.000 0.411 112 D N 0.239 120.648 120.400 0.016 0.000 2.144 112 D HA -0.159 4.480 4.640 -0.001 0.000 0.199 112 D C 1.671 177.977 176.300 0.010 0.000 0.984 112 D CA 1.177 55.178 54.000 0.000 0.000 0.834 112 D CB -0.391 40.416 40.800 0.013 0.000 0.955 112 D HN 0.290 nan 8.370 nan 0.000 0.465 113 F N 1.542 121.477 119.950 -0.024 0.000 2.095 113 F HA -0.240 4.287 4.527 -0.001 0.000 0.298 113 F C 2.183 177.922 175.800 -0.102 0.000 1.104 113 F CA 1.157 59.147 58.000 -0.017 0.000 1.232 113 F CB -0.240 38.807 39.000 0.078 0.000 0.987 113 F HN -0.219 nan 8.300 nan 0.000 0.475 114 V N 0.752 120.562 119.914 -0.173 0.000 2.343 114 V HA -0.313 3.806 4.120 -0.001 0.000 0.247 114 V C 2.782 178.575 176.094 -0.502 0.000 1.051 114 V CA 1.765 63.758 62.300 -0.511 0.000 1.036 114 V CB -1.586 29.953 31.823 -0.474 0.000 0.654 114 V HN 0.524 nan 8.190 nan 0.000 0.451 115 A N -0.804 121.837 122.820 -0.299 0.000 1.978 115 A HA -0.246 4.073 4.320 -0.001 0.000 0.220 115 A C 2.545 179.990 177.584 -0.231 0.000 1.170 115 A CA 2.413 54.317 52.037 -0.221 0.000 0.636 115 A CB -0.582 18.335 19.000 -0.138 0.000 0.810 115 A HN 0.510 nan 8.150 nan 0.000 0.448 116 S N -0.822 114.706 115.700 -0.287 0.000 2.387 116 S HA -0.124 4.346 4.470 -0.001 0.000 0.221 116 S C 1.796 176.193 174.600 -0.339 0.000 1.041 116 S CA 1.303 59.341 58.200 -0.270 0.000 0.959 116 S CB -0.393 62.658 63.200 -0.248 0.000 0.843 116 S HN 0.596 nan 8.310 nan 0.000 0.488 117 D N 1.291 121.349 120.400 -0.570 0.000 2.182 117 D HA -0.172 4.468 4.640 -0.001 0.000 0.201 117 D C 1.855 177.997 176.300 -0.264 0.000 0.986 117 D CA 1.524 55.202 54.000 -0.537 0.000 0.847 117 D CB -0.130 40.130 40.800 -0.900 0.000 0.942 117 D HN 0.651 nan 8.370 nan 0.000 0.467 118 K N -0.137 120.128 120.400 -0.224 0.000 2.360 118 K HA -0.075 4.244 4.320 -0.001 0.000 0.201 118 K C 1.362 177.934 176.600 -0.047 0.000 1.046 118 K CA 1.430 57.691 56.287 -0.043 0.000 0.945 118 K CB -0.457 32.023 32.500 -0.034 0.000 0.750 118 K HN 0.205 nan 8.250 nan 0.000 0.464 119 N N 0.617 119.259 118.700 -0.096 0.000 2.459 119 N HA -0.064 4.676 4.740 -0.001 0.000 0.181 119 N C 0.222 175.696 175.510 -0.060 0.000 1.046 119 N CA 1.036 54.045 53.050 -0.069 0.000 0.904 119 N CB -0.099 38.340 38.487 -0.080 0.000 0.964 119 N HN 0.474 nan 8.380 nan 0.000 0.444 120 N N -0.081 118.571 118.700 -0.080 0.000 2.235 120 N HA 0.133 4.872 4.740 -0.001 0.000 0.209 120 N C -0.477 175.002 175.510 -0.053 0.000 1.122 120 N CA -0.099 52.912 53.050 -0.065 0.000 0.845 120 N CB 0.559 38.998 38.487 -0.080 0.000 1.004 120 N HN -0.033 nan 8.380 nan 0.000 0.499 121 R N 0.628 121.106 120.500 -0.037 0.000 2.787 121 R HA 0.294 4.633 4.340 -0.001 0.000 0.271 121 R C -0.806 175.526 176.300 0.053 0.000 0.993 121 R CA -0.746 55.356 56.100 0.003 0.000 0.993 121 R CB 0.697 30.994 30.300 -0.005 0.000 1.155 121 R HN -0.006 nan 8.270 nan 0.000 0.486 122 N N 0.276 119.027 118.700 0.084 0.000 2.589 122 N HA 0.185 4.925 4.740 -0.001 0.000 0.232 122 N C -1.280 174.285 175.510 0.090 0.000 1.015 122 N CA -0.148 52.943 53.050 0.069 0.000 0.931 122 N CB 0.348 38.866 38.487 0.052 0.000 1.150 122 N HN 0.416 nan 8.380 nan 0.000 0.512 123 c N 5.567 124.217 118.600 0.085 0.000 3.335 123 c HA 0.306 4.876 4.570 -0.001 0.000 0.217 123 c C -0.855 173.267 174.090 0.053 0.000 1.330 123 c CA -1.033 55.348 56.329 0.086 0.000 1.470 123 c CB 0.560 43.153 42.510 0.137 0.000 1.806 123 c HN 0.642 nan 8.230 nan 0.000 0.468 124 P HA -0.169 nan 4.420 nan 0.000 0.218 124 P C 1.234 178.541 177.300 0.012 0.000 1.148 124 P CA 1.573 64.684 63.100 0.019 0.000 0.822 124 P CB 0.284 31.991 31.700 0.012 0.000 0.784 125 K N -0.611 119.796 120.400 0.012 0.000 2.426 125 K HA 0.290 4.610 4.320 -0.001 0.000 0.193 125 K C 1.312 177.918 176.600 0.011 0.000 1.028 125 K CA 0.624 56.912 56.287 0.002 0.000 1.047 125 K CB 0.169 32.665 32.500 -0.006 0.000 0.821 125 K HN 0.323 nan 8.250 nan 0.000 0.513 126 G N -0.148 108.671 108.800 0.031 0.000 2.340 126 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.527 126 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.527 126 G C -1.623 173.324 174.900 0.079 0.000 1.381 126 G CA -0.964 44.162 45.100 0.044 0.000 1.001 126 G HN -0.126 nan 8.290 nan 0.000 0.626 127 V N -0.205 119.766 119.914 0.094 0.000 2.656 127 V HA 0.792 4.912 4.120 -0.001 0.000 0.307 127 V C 0.110 176.286 176.094 0.136 0.000 1.051 127 V CA -0.776 61.616 62.300 0.153 0.000 0.893 127 V CB 1.670 33.602 31.823 0.181 0.000 0.999 127 V HN 0.980 nan 8.190 nan 0.000 0.426 128 V N 2.577 122.596 119.914 0.175 0.000 2.823 128 V HA 0.920 5.040 4.120 -0.001 0.000 0.312 128 V C -0.008 176.203 176.094 0.196 0.000 1.072 128 V CA -0.607 61.779 62.300 0.143 0.000 0.937 128 V CB 2.091 33.980 31.823 0.111 0.000 1.013 128 V HN 1.044 nan 8.190 nan 0.000 0.430 129 A N 2.042 124.946 122.820 0.139 0.000 2.343 129 A HA 0.778 5.098 4.320 -0.001 0.000 0.308 129 A C -0.436 177.216 177.584 0.113 0.000 1.092 129 A CA -0.458 51.669 52.037 0.149 0.000 0.751 129 A CB 1.703 20.749 19.000 0.077 0.000 1.203 129 A HN 0.717 nan 8.150 nan 0.000 0.452 130 S N 1.997 117.770 115.700 0.122 0.000 2.433 130 S HA 0.637 5.107 4.470 -0.001 0.000 0.310 130 S C -0.990 173.667 174.600 0.096 0.000 1.097 130 S CA -0.367 57.889 58.200 0.093 0.000 1.103 130 S CB -0.093 63.153 63.200 0.076 0.000 0.992 130 S HN 0.549 nan 8.310 nan 0.000 0.469 131 L N 4.739 126.012 121.223 0.085 0.000 2.384 131 L HA 0.395 4.734 4.340 -0.001 0.000 0.261 131 L C 0.143 177.071 176.870 0.098 0.000 1.024 131 L CA -0.098 54.795 54.840 0.089 0.000 0.899 131 L CB 1.594 43.694 42.059 0.069 0.000 1.243 131 L HN 0.521 nan 8.230 nan 0.000 0.449 132 S N 5.354 121.132 115.700 0.130 0.000 3.965 132 S HA 0.514 4.984 4.470 -0.001 0.000 0.195 132 S C -0.163 174.548 174.600 0.184 0.000 1.449 132 S CA -0.379 57.920 58.200 0.165 0.000 0.965 132 S CB -0.473 62.844 63.200 0.196 0.000 1.459 132 S HN 0.461 nan 8.310 nan 0.000 0.476 133 L N -1.961 119.331 121.223 0.116 0.000 2.765 133 L HA 1.051 5.391 4.340 -0.001 0.000 0.263 133 L C -0.449 176.475 176.870 0.090 0.000 1.068 133 L CA -0.840 54.051 54.840 0.086 0.000 0.903 133 L CB 1.293 43.401 42.059 0.081 0.000 1.512 133 L HN 0.410 nan 8.230 nan 0.000 0.404 134 G N -1.455 107.410 108.800 0.109 0.000 2.328 134 G HA2 0.582 4.541 3.960 -0.001 0.000 0.299 134 G HA3 0.582 4.541 3.960 -0.001 0.000 0.299 134 G C -1.113 173.911 174.900 0.207 0.000 1.435 134 G CA 0.130 45.327 45.100 0.161 0.000 0.865 134 G HN 1.411 nan 8.290 nan 0.000 0.601 135 G N -1.542 107.444 108.800 0.310 0.000 2.650 135 G HA2 0.820 4.779 3.960 -0.001 0.000 0.310 135 G HA3 0.820 4.779 3.960 -0.001 0.000 0.310 135 G C 0.346 175.455 174.900 0.350 0.000 1.270 135 G CA 0.457 45.737 45.100 0.301 0.000 0.810 135 G HN 1.740 nan 8.290 nan 0.000 0.493 136 G N -1.340 107.594 108.800 0.224 0.000 2.630 136 G HA2 0.382 4.342 3.960 -0.001 0.000 0.236 136 G HA3 0.382 4.342 3.960 -0.001 0.000 0.236 136 G C -0.073 174.914 174.900 0.144 0.000 1.248 136 G CA -0.018 45.133 45.100 0.085 0.000 0.844 136 G HN 0.819 nan 8.290 nan 0.000 0.588 137 Y N 0.898 121.153 120.300 -0.076 0.000 2.895 137 Y HA 0.236 4.785 4.550 -0.001 0.000 0.334 137 Y C 0.698 176.601 175.900 0.005 0.000 1.261 137 Y CA 1.272 59.344 58.100 -0.047 0.000 1.560 137 Y CB 0.504 38.908 38.460 -0.092 0.000 1.253 137 Y HN 0.521 nan 8.280 nan 0.000 0.582 138 S N 3.638 118.854 115.700 -0.806 0.000 2.668 138 S HA 0.274 4.744 4.470 -0.001 0.000 0.277 138 S C 0.374 174.491 174.600 -0.804 0.000 1.170 138 S CA -0.225 57.622 58.200 -0.588 0.000 0.994 138 S CB 0.691 63.605 63.200 -0.477 0.000 1.051 138 S HN 0.899 nan 8.310 nan 0.000 0.484 139 S N 3.569 118.945 115.700 -0.540 0.000 2.428 139 S HA -0.037 4.433 4.470 -0.001 0.000 0.230 139 S C 1.600 176.058 174.600 -0.238 0.000 1.014 139 S CA 1.290 59.289 58.200 -0.335 0.000 0.957 139 S CB -0.414 62.756 63.200 -0.050 0.000 0.784 139 S HN 0.590 nan 8.310 nan 0.000 0.499 140 S N 1.234 116.798 115.700 -0.227 0.000 2.387 140 S HA 0.061 4.530 4.470 -0.001 0.000 0.226 140 S C 1.867 176.324 174.600 -0.239 0.000 1.026 140 S CA 0.983 59.073 58.200 -0.183 0.000 0.972 140 S CB -0.407 62.708 63.200 -0.141 0.000 0.814 140 S HN 0.419 nan 8.310 nan 0.000 0.477 141 V N 2.697 122.386 119.914 -0.375 0.000 2.379 141 V HA -0.113 4.006 4.120 -0.001 0.000 0.245 141 V C 2.070 177.995 176.094 -0.282 0.000 1.044 141 V CA 1.462 63.516 62.300 -0.410 0.000 1.036 141 V CB -0.763 30.622 31.823 -0.730 0.000 0.664 141 V HN 0.370 nan 8.190 nan 0.000 0.453 142 N N -0.036 118.489 118.700 -0.291 0.000 2.120 142 N HA -0.155 4.585 4.740 -0.001 0.000 0.188 142 N C 2.126 177.561 175.510 -0.125 0.000 1.024 142 N CA 1.756 54.693 53.050 -0.188 0.000 0.852 142 N CB -0.525 37.850 38.487 -0.186 0.000 1.003 142 N HN 0.382 nan 8.380 nan 0.000 0.424 143 S N -0.069 115.553 115.700 -0.129 0.000 2.368 143 S HA -0.043 4.427 4.470 -0.001 0.000 0.225 143 S C 1.905 176.457 174.600 -0.080 0.000 1.030 143 S CA 1.285 59.433 58.200 -0.086 0.000 0.999 143 S CB -0.303 62.848 63.200 -0.081 0.000 0.844 143 S HN 0.409 nan 8.310 nan 0.000 0.459 144 A N 0.988 123.748 122.820 -0.101 0.000 1.969 144 A HA 0.260 4.579 4.320 -0.001 0.000 0.218 144 A C 2.397 179.939 177.584 -0.070 0.000 1.169 144 A CA 1.686 53.672 52.037 -0.084 0.000 0.635 144 A CB -1.159 17.782 19.000 -0.099 0.000 0.810 144 A HN 0.713 nan 8.150 nan 0.000 0.445 145 A N -0.155 122.620 122.820 -0.076 0.000 1.930 145 A HA 0.226 4.546 4.320 -0.001 0.000 0.217 145 A C 2.457 180.018 177.584 -0.039 0.000 1.175 145 A CA 1.816 53.822 52.037 -0.053 0.000 0.627 145 A CB -0.870 18.099 19.000 -0.053 0.000 0.815 145 A HN 0.977 nan 8.150 nan 0.000 0.443 146 A N -0.278 122.517 122.820 -0.041 0.000 1.930 146 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 146 A C 2.243 179.810 177.584 -0.029 0.000 1.175 146 A CA 1.320 53.340 52.037 -0.028 0.000 0.627 146 A CB -0.419 18.565 19.000 -0.025 0.000 0.815 146 A HN 0.523 nan 8.150 nan 0.000 0.443 147 R N -1.211 119.267 120.500 -0.038 0.000 2.073 147 R HA -0.103 4.237 4.340 -0.001 0.000 0.234 147 R C 2.107 178.382 176.300 -0.042 0.000 1.134 147 R CA 1.422 57.499 56.100 -0.039 0.000 0.952 147 R CB -0.603 29.670 30.300 -0.044 0.000 0.850 147 R HN 0.479 nan 8.270 nan 0.000 0.433 148 L N 1.435 122.630 121.223 -0.046 0.000 2.012 148 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 148 L C 2.426 179.273 176.870 -0.039 0.000 1.073 148 L CA 1.879 56.688 54.840 -0.053 0.000 0.748 148 L CB -0.623 41.404 42.059 -0.052 0.000 0.891 148 L HN 0.070 nan 8.230 nan 0.000 0.431 149 Q N -0.409 119.376 119.800 -0.025 0.000 2.050 149 Q HA -0.199 4.141 4.340 -0.001 0.000 0.202 149 Q C 2.414 178.406 176.000 -0.012 0.000 0.980 149 Q CA 2.425 58.221 55.803 -0.011 0.000 0.840 149 Q CB -0.528 28.208 28.738 -0.003 0.000 0.898 149 Q HN 0.710 nan 8.270 nan 0.000 0.424 150 S N -0.801 114.888 115.700 -0.017 0.000 2.447 150 S HA -0.125 4.344 4.470 -0.001 0.000 0.233 150 S C 1.893 176.480 174.600 -0.022 0.000 1.006 150 S CA 1.140 59.331 58.200 -0.016 0.000 0.957 150 S CB -0.686 62.504 63.200 -0.016 0.000 0.773 150 S HN 0.501 nan 8.310 nan 0.000 0.507 151 S N 0.520 116.201 115.700 -0.032 0.000 2.555 151 S HA 0.350 4.820 4.470 -0.001 0.000 0.230 151 S C 1.478 176.058 174.600 -0.033 0.000 0.978 151 S CA 0.597 58.773 58.200 -0.040 0.000 0.934 151 S CB -0.761 62.403 63.200 -0.060 0.000 0.766 151 S HN 1.672 nan 8.310 nan 0.000 0.533 152 G N -0.334 108.452 108.800 -0.022 0.000 2.151 152 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.156 152 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.156 152 G C -0.281 174.617 174.900 -0.003 0.000 1.017 152 G CA -0.226 44.867 45.100 -0.011 0.000 0.686 152 G HN 0.650 nan 8.290 nan 0.000 0.503 153 V N 1.903 121.813 119.914 -0.007 0.000 2.555 153 V HA 0.693 4.812 4.120 -0.001 0.000 0.302 153 V C 0.675 176.782 176.094 0.022 0.000 1.038 153 V CA -1.000 61.305 62.300 0.008 0.000 0.887 153 V CB 1.866 33.675 31.823 -0.023 0.000 0.991 153 V HN 0.404 nan 8.190 nan 0.000 0.434 154 M N 5.454 125.080 119.600 0.044 0.000 2.193 154 M HA 0.330 4.809 4.480 -0.001 0.000 0.342 154 M C -1.023 175.308 176.300 0.052 0.000 1.413 154 M CA 0.104 55.433 55.300 0.049 0.000 1.191 154 M CB 0.683 33.320 32.600 0.061 0.000 1.633 154 M HN 0.446 nan 8.290 nan 0.000 0.458 155 V N 5.654 125.592 119.914 0.040 0.000 2.383 155 V HA 0.602 4.722 4.120 -0.001 0.000 0.275 155 V C 0.277 176.397 176.094 0.043 0.000 1.036 155 V CA -0.724 61.599 62.300 0.038 0.000 0.889 155 V CB 0.843 32.678 31.823 0.020 0.000 0.985 155 V HN 0.902 nan 8.190 nan 0.000 0.459 156 A N 5.440 128.291 122.820 0.052 0.000 2.318 156 A HA 0.878 5.197 4.320 -0.001 0.000 0.317 156 A C -0.528 177.085 177.584 0.049 0.000 1.159 156 A CA -0.536 51.532 52.037 0.051 0.000 0.799 156 A CB 1.597 20.634 19.000 0.061 0.000 1.194 156 A HN 1.301 nan 8.150 nan 0.000 0.479 157 V N -0.118 119.819 119.914 0.040 0.000 2.914 157 V HA 0.933 5.052 4.120 -0.001 0.000 0.314 157 V C 0.261 176.377 176.094 0.037 0.000 1.084 157 V CA -0.535 61.790 62.300 0.042 0.000 0.963 157 V CB 1.261 33.104 31.823 0.033 0.000 1.025 157 V HN 1.710 nan 8.190 nan 0.000 0.432 158 A N 2.625 125.475 122.820 0.049 0.000 2.425 158 A HA 0.728 5.048 4.320 -0.001 0.000 0.249 158 A C 1.435 179.031 177.584 0.020 0.000 1.084 158 A CA 0.187 52.250 52.037 0.044 0.000 0.781 158 A CB 0.773 19.815 19.000 0.069 0.000 1.019 158 A HN 2.122 nan 8.150 nan 0.000 0.490 159 A N 1.938 124.753 122.820 -0.008 0.000 2.014 159 A HA 0.458 4.778 4.320 -0.001 0.000 0.218 159 A C 1.432 178.978 177.584 -0.065 0.000 1.163 159 A CA 1.546 53.561 52.037 -0.038 0.000 0.652 159 A CB -0.811 18.137 19.000 -0.087 0.000 0.808 159 A HN 2.818 nan 8.150 nan 0.000 0.449 160 G N -1.501 107.268 108.800 -0.051 0.000 2.539 160 G HA2 0.027 3.987 3.960 -0.001 0.000 0.686 160 G HA3 0.027 3.987 3.960 -0.001 0.000 0.686 160 G C -0.846 174.012 174.900 -0.070 0.000 1.258 160 G CA -0.277 44.741 45.100 -0.136 0.000 0.846 160 G HN 0.222 nan 8.290 nan 0.000 0.647 161 N N 1.004 119.663 118.700 -0.068 0.000 2.538 161 N HA 0.163 4.902 4.740 -0.001 0.000 0.291 161 N C 0.609 176.136 175.510 0.028 0.000 1.323 161 N CA -0.394 52.699 53.050 0.072 0.000 0.934 161 N CB 0.317 38.790 38.487 -0.024 0.000 1.255 161 N HN 0.545 nan 8.380 nan 0.000 0.509 162 N N 0.861 119.506 118.700 -0.091 0.000 2.203 162 N HA -0.019 4.721 4.740 -0.001 0.000 0.207 162 N C -0.010 175.519 175.510 0.031 0.000 1.130 162 N CA -0.103 52.914 53.050 -0.055 0.000 0.861 162 N CB 0.312 38.697 38.487 -0.170 0.000 1.005 162 N HN 0.120 nan 8.380 nan 0.000 0.507 163 N N 1.006 119.753 118.700 0.078 0.000 2.714 163 N HA -0.225 4.515 4.740 -0.001 0.000 0.252 163 N C -0.972 174.633 175.510 0.157 0.000 1.014 163 N CA 0.710 53.867 53.050 0.179 0.000 0.735 163 N CB -0.959 37.641 38.487 0.189 0.000 0.924 163 N HN 0.475 nan 8.380 nan 0.000 0.540 164 A N -0.520 122.232 122.820 -0.114 0.000 2.524 164 A HA 0.510 4.830 4.320 -0.001 0.000 0.286 164 A C -0.952 176.230 177.584 -0.671 0.000 1.203 164 A CA -0.489 51.410 52.037 -0.229 0.000 0.736 164 A CB 0.958 19.987 19.000 0.048 0.000 1.322 164 A HN 0.278 nan 8.150 nan 0.000 0.424 165 D N 0.837 120.983 120.400 -0.423 0.000 2.371 165 D HA 0.341 4.981 4.640 -0.001 0.000 0.256 165 D C 1.247 177.533 176.300 -0.023 0.000 1.193 165 D CA 0.643 54.441 54.000 -0.337 0.000 0.881 165 D CB 1.475 42.225 40.800 -0.085 0.000 1.143 165 D HN 0.564 nan 8.370 nan 0.000 0.473 166 A N 5.093 127.891 122.820 -0.037 0.000 2.225 166 A HA -0.190 4.130 4.320 -0.001 0.000 0.215 166 A C 2.055 179.772 177.584 0.222 0.000 1.164 166 A CA 0.861 52.988 52.037 0.150 0.000 0.710 166 A CB -0.390 18.631 19.000 0.034 0.000 0.780 166 A HN 0.771 nan 8.150 nan 0.000 0.473 167 R N -0.264 120.306 120.500 0.115 0.000 2.241 167 R HA -0.076 4.264 4.340 -0.001 0.000 0.224 167 R C 0.544 176.865 176.300 0.034 0.000 1.101 167 R CA 1.804 57.945 56.100 0.068 0.000 0.995 167 R CB -0.637 29.669 30.300 0.010 0.000 0.870 167 R HN 0.585 nan 8.270 nan 0.000 0.463 168 N N -0.775 117.903 118.700 -0.037 0.000 2.235 168 N HA 0.100 4.839 4.740 -0.001 0.000 0.209 168 N C -1.182 173.976 175.510 -0.586 0.000 1.122 168 N CA -0.243 52.630 53.050 -0.296 0.000 0.845 168 N CB 0.438 38.665 38.487 -0.433 0.000 1.004 168 N HN 0.139 nan 8.380 nan 0.000 0.499 169 Y N -0.152 120.231 120.300 0.138 0.000 2.376 169 Y HA 0.409 4.959 4.550 -0.001 0.000 0.340 169 Y C -0.008 175.950 175.900 0.096 0.000 0.965 169 Y CA -0.922 57.246 58.100 0.113 0.000 1.078 169 Y CB 1.711 40.209 38.460 0.063 0.000 1.193 169 Y HN -0.215 nan 8.280 nan 0.000 0.452 170 S N 4.439 120.238 115.700 0.165 0.000 2.489 170 S HA 0.600 5.070 4.470 -0.001 0.000 0.291 170 S C -2.121 172.505 174.600 0.044 0.000 1.151 170 S CA -0.924 57.274 58.200 -0.004 0.000 1.082 170 S CB 1.436 64.484 63.200 -0.254 0.000 1.019 170 S HN 0.711 nan 8.310 nan 0.000 0.492 171 P HA -0.125 nan 4.420 nan 0.000 0.535 171 P C 0.550 177.858 177.300 0.015 0.000 0.612 171 P CA 1.164 64.252 63.100 -0.019 0.000 2.509 171 P CB -1.015 30.682 31.700 -0.005 0.000 1.141 172 A N 0.300 123.155 122.820 0.058 0.000 1.908 172 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 172 A C 1.965 179.592 177.584 0.072 0.000 1.181 172 A CA 2.858 54.935 52.037 0.067 0.000 0.627 172 A CB -1.559 17.499 19.000 0.097 0.000 0.818 172 A HN 0.421 nan 8.150 nan 0.000 0.445 173 S N -0.370 115.392 115.700 0.104 0.000 2.607 173 S HA 0.045 4.514 4.470 -0.001 0.000 0.224 173 S C 0.586 175.241 174.600 0.091 0.000 0.969 173 S CA 0.566 58.838 58.200 0.121 0.000 0.927 173 S CB -0.226 63.106 63.200 0.221 0.000 0.772 173 S HN 0.495 nan 8.310 nan 0.000 0.533 174 E N 3.085 123.312 120.200 0.046 0.000 2.166 174 E HA 0.262 4.611 4.350 -0.001 0.000 0.279 174 E C -1.907 174.711 176.600 0.029 0.000 1.095 174 E CA -2.536 53.879 56.400 0.026 0.000 0.888 174 E CB 0.861 30.555 29.700 -0.011 0.000 1.041 174 E HN 0.093 nan 8.360 nan 0.000 0.414 175 P HA -0.163 nan 4.420 nan 0.000 0.218 175 P C 0.917 178.231 177.300 0.024 0.000 1.148 175 P CA 1.488 64.606 63.100 0.031 0.000 0.822 175 P CB 0.142 31.861 31.700 0.032 0.000 0.784 176 S N -1.503 114.208 115.700 0.018 0.000 2.515 176 S HA 0.007 4.476 4.470 -0.001 0.000 0.231 176 S C 1.003 175.614 174.600 0.017 0.000 0.987 176 S CA 0.397 58.607 58.200 0.016 0.000 0.936 176 S CB -1.505 61.700 63.200 0.009 0.000 0.766 176 S HN 0.082 nan 8.310 nan 0.000 0.528 177 V N -1.865 118.059 119.914 0.016 0.000 3.463 177 V HA 0.586 4.705 4.120 -0.001 0.000 0.302 177 V C 0.319 176.428 176.094 0.025 0.000 1.097 177 V CA -1.412 60.899 62.300 0.019 0.000 1.003 177 V CB 0.781 32.612 31.823 0.013 0.000 1.229 177 V HN 0.275 nan 8.190 nan 0.000 0.444 178 c N 1.599 120.216 118.600 0.029 0.000 2.223 178 c HA 0.638 5.208 4.570 -0.001 0.000 0.324 178 c C 0.636 174.737 174.090 0.018 0.000 1.196 178 c CA -0.008 56.339 56.329 0.030 0.000 1.628 178 c CB -0.952 41.585 42.510 0.044 0.000 2.229 178 c HN 0.986 nan 8.230 nan 0.000 0.486 179 T N 5.275 119.831 114.554 0.003 0.000 2.749 179 T HA 0.363 4.712 4.350 -0.001 0.000 0.295 179 T C -0.076 174.586 174.700 -0.063 0.000 0.936 179 T CA -0.161 61.929 62.100 -0.018 0.000 1.060 179 T CB 0.723 69.582 68.868 -0.015 0.000 0.904 179 T HN 0.487 nan 8.240 nan 0.000 0.500 180 V N 3.440 123.315 119.914 -0.065 0.000 2.398 180 V HA 0.678 4.798 4.120 -0.001 0.000 0.286 180 V C 0.873 176.855 176.094 -0.186 0.000 1.026 180 V CA -0.791 61.443 62.300 -0.110 0.000 0.868 180 V CB 1.486 33.298 31.823 -0.018 0.000 0.982 180 V HN 0.996 nan 8.190 nan 0.000 0.443 181 G N 2.810 111.336 108.800 -0.458 0.000 2.511 181 G HA2 0.738 4.698 3.960 -0.001 0.000 0.316 181 G HA3 0.738 4.698 3.960 -0.001 0.000 0.316 181 G C -0.504 174.322 174.900 -0.123 0.000 1.210 181 G CA -0.237 44.540 45.100 -0.539 0.000 0.969 181 G HN 1.073 nan 8.290 nan 0.000 0.492 182 A N -0.249 122.670 122.820 0.165 0.000 2.340 182 A HA 0.850 5.170 4.320 -0.001 0.000 0.331 182 A C 0.209 177.985 177.584 0.321 0.000 1.140 182 A CA -0.095 52.105 52.037 0.271 0.000 0.801 182 A CB 1.481 20.660 19.000 0.297 0.000 1.234 182 A HN 1.706 nan 8.150 nan 0.000 0.469 183 S N 0.478 116.337 115.700 0.265 0.000 2.632 183 S HA 0.775 5.244 4.470 -0.001 0.000 0.289 183 S C -0.906 173.838 174.600 0.240 0.000 1.115 183 S CA -0.468 57.839 58.200 0.178 0.000 0.889 183 S CB 1.623 64.914 63.200 0.153 0.000 1.116 183 S HN 0.855 nan 8.310 nan 0.000 0.486 184 D N -0.632 119.826 120.400 0.097 0.000 2.494 184 D HA 0.331 4.970 4.640 -0.001 0.000 0.259 184 D C 1.299 177.289 176.300 -0.517 0.000 1.109 184 D CA -1.064 52.917 54.000 -0.032 0.000 1.040 184 D CB 0.502 41.270 40.800 -0.054 0.000 1.175 184 D HN 0.565 nan 8.370 nan 0.000 0.584 185 R N -0.386 119.341 120.500 -1.288 0.000 2.328 185 R HA -0.113 4.227 4.340 -0.001 0.000 0.207 185 R C 0.150 175.844 176.300 -1.009 0.000 1.056 185 R CA 0.871 55.940 56.100 -1.718 0.000 1.016 185 R CB -0.789 28.303 30.300 -2.014 0.000 0.872 185 R HN 0.550 nan 8.270 nan 0.000 0.471 186 Y N 1.267 121.354 120.300 -0.356 0.000 2.571 186 Y HA 0.191 4.741 4.550 -0.001 0.000 0.275 186 Y C -0.235 175.578 175.900 -0.145 0.000 1.179 186 Y CA -0.440 57.537 58.100 -0.206 0.000 1.242 186 Y CB 0.407 38.765 38.460 -0.169 0.000 1.126 186 Y HN 0.061 nan 8.280 nan 0.000 0.524 187 D N 0.521 120.877 120.400 -0.073 0.000 2.907 187 D HA -0.198 4.441 4.640 -0.001 0.000 0.226 187 D C -0.157 176.107 176.300 -0.059 0.000 1.141 187 D CA 0.607 54.581 54.000 -0.043 0.000 0.779 187 D CB -0.901 39.878 40.800 -0.035 0.000 1.095 187 D HN 0.416 nan 8.370 nan 0.000 0.430 188 R N 0.065 120.534 120.500 -0.051 0.000 2.668 188 R HA 0.490 4.830 4.340 -0.001 0.000 0.279 188 R C 0.732 176.969 176.300 -0.107 0.000 0.976 188 R CA -0.897 55.156 56.100 -0.079 0.000 0.978 188 R CB 1.716 31.986 30.300 -0.049 0.000 1.133 188 R HN 0.019 nan 8.270 nan 0.000 0.484 189 R N 1.110 121.518 120.500 -0.152 0.000 2.537 189 R HA 0.053 4.392 4.340 -0.001 0.000 0.280 189 R C -0.614 175.613 176.300 -0.121 0.000 1.058 189 R CA 0.145 56.166 56.100 -0.131 0.000 1.057 189 R CB 0.594 30.827 30.300 -0.112 0.000 0.973 189 R HN 0.542 nan 8.270 nan 0.000 0.438 190 S N 2.132 117.726 115.700 -0.178 0.000 2.549 190 S HA -0.067 4.402 4.470 -0.001 0.000 0.286 190 S C 1.401 175.704 174.600 -0.496 0.000 1.314 190 S CA 0.093 58.009 58.200 -0.474 0.000 1.062 190 S CB 1.241 63.828 63.200 -1.021 0.000 0.865 190 S HN 0.816 nan 8.310 nan 0.000 0.498 191 S N 2.387 117.874 115.700 -0.354 0.000 2.440 191 S HA -0.178 4.292 4.470 -0.001 0.000 0.238 191 S C 1.292 175.856 174.600 -0.060 0.000 1.010 191 S CA 1.257 59.373 58.200 -0.139 0.000 0.972 191 S CB -0.667 62.522 63.200 -0.019 0.000 0.774 191 S HN 0.836 nan 8.310 nan 0.000 0.501 192 F N 1.235 121.239 119.950 0.090 0.000 2.714 192 F HA 0.505 5.031 4.527 -0.001 0.000 0.294 192 F C 0.929 176.777 175.800 0.081 0.000 1.120 192 F CA -0.732 57.313 58.000 0.075 0.000 1.398 192 F CB -0.937 38.095 39.000 0.054 0.000 1.120 192 F HN 0.101 nan 8.300 nan 0.000 0.589 193 S N 1.766 117.426 115.700 -0.067 0.000 2.537 193 S HA 0.064 4.534 4.470 -0.001 0.000 0.286 193 S C 0.226 174.935 174.600 0.181 0.000 1.299 193 S CA -0.362 57.913 58.200 0.126 0.000 1.067 193 S CB -0.418 62.826 63.200 0.073 0.000 0.864 193 S HN 0.508 nan 8.310 nan 0.000 0.494 194 N N 1.993 120.740 118.700 0.078 0.000 2.354 194 N HA 0.434 5.174 4.740 -0.001 0.000 0.246 194 N C -0.663 174.871 175.510 0.040 0.000 1.285 194 N CA -0.013 52.989 53.050 -0.080 0.000 0.925 194 N CB 0.407 38.773 38.487 -0.203 0.000 1.174 194 N HN 0.737 nan 8.380 nan 0.000 0.478 195 Y N -2.601 117.742 120.300 0.071 0.000 2.974 195 Y HA 0.795 5.344 4.550 -0.001 0.000 0.310 195 Y C -0.005 175.946 175.900 0.086 0.000 1.551 195 Y CA -0.861 57.299 58.100 0.101 0.000 1.084 195 Y CB 0.605 39.159 38.460 0.157 0.000 1.446 195 Y HN 0.706 nan 8.280 nan 0.000 0.472 196 G N -0.269 108.743 108.800 0.353 0.000 2.381 196 G HA2 0.198 4.157 3.960 -0.001 0.000 0.672 196 G HA3 0.198 4.157 3.960 -0.001 0.000 0.672 196 G C 0.172 175.156 174.900 0.140 0.000 1.324 196 G CA -0.205 45.021 45.100 0.211 0.000 0.975 196 G HN 1.528 nan 8.290 nan 0.000 0.593 197 S N -1.354 114.407 115.700 0.102 0.000 2.474 197 S HA 0.029 4.498 4.470 -0.001 0.000 0.235 197 S C 2.181 176.811 174.600 0.051 0.000 0.997 197 S CA 1.869 60.109 58.200 0.068 0.000 0.949 197 S CB 0.452 63.685 63.200 0.055 0.000 0.766 197 S HN 1.752 nan 8.310 nan 0.000 0.517 198 V N 0.619 120.562 119.914 0.048 0.000 3.306 198 V HA 0.278 4.397 4.120 -0.001 0.000 0.264 198 V C 0.551 176.657 176.094 0.020 0.000 1.149 198 V CA 0.312 62.635 62.300 0.037 0.000 1.143 198 V CB -0.563 31.287 31.823 0.044 0.000 0.767 198 V HN 0.408 nan 8.190 nan 0.000 0.476 199 L N 0.901 122.131 121.223 0.010 0.000 2.456 199 L HA 0.167 4.507 4.340 -0.001 0.000 0.272 199 L C 1.311 178.173 176.870 -0.013 0.000 1.189 199 L CA 0.983 55.798 54.840 -0.042 0.000 0.846 199 L CB 0.463 42.458 42.059 -0.106 0.000 1.111 199 L HN 0.230 nan 8.230 nan 0.000 0.475 200 D N 1.892 122.275 120.400 -0.028 0.000 2.431 200 D HA 0.229 4.868 4.640 -0.001 0.000 0.227 200 D C -0.028 176.291 176.300 0.033 0.000 1.030 200 D CA 0.611 54.619 54.000 0.013 0.000 0.897 200 D CB 1.264 42.076 40.800 0.020 0.000 1.058 200 D HN 0.269 nan 8.370 nan 0.000 0.500 201 I N -0.864 119.699 120.570 -0.012 0.000 3.021 201 I HA 0.308 4.478 4.170 -0.001 0.000 0.305 201 I C -1.999 174.090 176.117 -0.046 0.000 1.434 201 I CA -0.706 60.629 61.300 0.059 0.000 0.969 201 I CB 2.101 40.144 38.000 0.071 0.000 1.328 201 I HN -0.349 nan 8.210 nan 0.000 0.486 202 F N 2.593 122.572 119.950 0.048 0.000 2.538 202 F HA 0.880 5.407 4.527 -0.001 0.000 0.325 202 F C 0.656 176.476 175.800 0.033 0.000 1.066 202 F CA -0.180 57.847 58.000 0.045 0.000 0.946 202 F CB 2.264 41.286 39.000 0.037 0.000 1.199 202 F HN 0.491 nan 8.300 nan 0.000 0.473 203 G N 1.350 110.263 108.800 0.188 0.000 2.672 203 G HA2 0.608 4.567 3.960 -0.001 0.000 0.292 203 G HA3 0.608 4.567 3.960 -0.001 0.000 0.292 203 G C -3.290 171.594 174.900 -0.027 0.000 1.375 203 G CA -1.997 43.131 45.100 0.047 0.000 0.890 203 G HN 0.221 nan 8.290 nan 0.000 0.476 204 P HA 0.221 nan 4.420 nan 0.000 0.263 204 P C 0.643 177.831 177.300 -0.185 0.000 1.195 204 P CA 0.495 63.351 63.100 -0.408 0.000 0.762 204 P CB 1.282 32.226 31.700 -1.259 0.000 0.799 205 G N 1.790 110.694 108.800 0.175 0.000 3.314 205 G HA2 0.043 4.002 3.960 -0.001 0.000 0.230 205 G HA3 0.043 4.002 3.960 -0.001 0.000 0.230 205 G C -0.098 175.068 174.900 0.442 0.000 1.058 205 G CA 0.121 45.398 45.100 0.295 0.000 0.926 205 G HN 0.405 nan 8.290 nan 0.000 0.564 206 T N 2.149 117.007 114.554 0.506 0.000 2.767 206 T HA 0.436 4.785 4.350 -0.001 0.000 0.284 206 T C 0.636 175.628 174.700 0.487 0.000 0.973 206 T CA 0.613 62.997 62.100 0.473 0.000 0.996 206 T CB 1.293 70.360 68.868 0.332 0.000 0.927 206 T HN 1.120 nan 8.240 nan 0.000 0.456 207 S N 3.175 119.076 115.700 0.335 0.000 3.436 207 S HA -0.148 4.321 4.470 -0.001 0.000 0.393 207 S C -0.067 174.746 174.600 0.356 0.000 0.914 207 S CA -0.214 58.153 58.200 0.277 0.000 1.317 207 S CB -1.832 61.497 63.200 0.215 0.000 0.920 207 S HN 0.581 nan 8.310 nan 0.000 0.564 208 I N 2.665 123.389 120.570 0.256 0.000 2.312 208 I HA 0.435 4.605 4.170 -0.001 0.000 0.290 208 I C 0.434 176.660 176.117 0.182 0.000 1.008 208 I CA -0.949 60.464 61.300 0.189 0.000 1.226 208 I CB 1.170 39.299 38.000 0.216 0.000 1.371 208 I HN 0.691 nan 8.210 nan 0.000 0.468 209 L N 6.676 127.940 121.223 0.069 0.000 2.331 209 L HA 0.522 4.862 4.340 -0.001 0.000 0.278 209 L C 0.199 176.874 176.870 -0.325 0.000 1.106 209 L CA 1.017 55.825 54.840 -0.054 0.000 0.824 209 L CB 1.069 43.107 42.059 -0.036 0.000 1.142 209 L HN 0.743 nan 8.230 nan 0.000 0.443 210 S N 1.466 116.806 115.700 -0.600 0.000 2.703 210 S HA 0.583 5.053 4.470 -0.001 0.000 0.273 210 S C -0.811 173.317 174.600 -0.787 0.000 1.178 210 S CA -0.097 57.530 58.200 -0.955 0.000 0.838 210 S CB 0.753 63.235 63.200 -1.197 0.000 1.178 210 S HN 0.917 nan 8.310 nan 0.000 0.494 211 T N 0.496 114.690 114.554 -0.599 0.000 2.900 211 T HA 0.425 4.774 4.350 -0.001 0.000 0.307 211 T C -0.420 174.328 174.700 0.080 0.000 1.065 211 T CA -0.250 61.637 62.100 -0.355 0.000 1.105 211 T CB 0.409 68.882 68.868 -0.660 0.000 0.979 211 T HN 0.552 nan 8.240 nan 0.000 0.544 212 W N 2.548 123.845 121.300 -0.005 0.000 3.062 212 W HA 0.487 5.147 4.660 -0.001 0.000 0.336 212 W C -0.453 176.168 176.519 0.170 0.000 1.224 212 W CA -1.657 55.747 57.345 0.098 0.000 1.159 212 W CB 1.624 31.132 29.460 0.080 0.000 1.454 212 W HN 0.951 nan 8.180 nan 0.000 0.569 213 I N 0.869 121.255 120.570 -0.306 0.000 3.060 213 I HA 0.479 4.649 4.170 -0.001 0.000 0.285 213 I C 1.080 177.260 176.117 0.104 0.000 1.190 213 I CA 1.164 62.410 61.300 -0.090 0.000 1.363 213 I CB 0.213 38.075 38.000 -0.231 0.000 1.396 213 I HN 0.767 nan 8.210 nan 0.000 0.607 214 G N 2.338 111.174 108.800 0.059 0.000 2.147 214 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.244 214 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.244 214 G C 0.946 175.847 174.900 0.001 0.000 1.005 214 G CA 0.172 45.302 45.100 0.050 0.000 0.713 214 G HN 2.240 nan 8.290 nan 0.000 0.515 215 G N -1.387 107.364 108.800 -0.082 0.000 2.249 215 G HA2 0.095 4.054 3.960 -0.001 0.000 0.273 215 G HA3 0.095 4.054 3.960 -0.001 0.000 0.273 215 G C 0.808 175.608 174.900 -0.166 0.000 1.036 215 G CA 1.635 46.475 45.100 -0.433 0.000 0.824 215 G HN 2.376 nan 8.290 nan 0.000 0.504 216 S N -1.390 114.408 115.700 0.163 0.000 2.721 216 S HA 0.933 5.402 4.470 -0.001 0.000 0.296 216 S C 0.070 174.844 174.600 0.290 0.000 1.093 216 S CA 0.419 58.746 58.200 0.211 0.000 0.959 216 S CB 2.252 65.566 63.200 0.189 0.000 1.301 216 S HN 1.624 nan 8.310 nan 0.000 0.550 217 T N -1.846 112.791 114.554 0.139 0.000 2.883 217 T HA 0.795 5.144 4.350 -0.001 0.000 0.301 217 T C -0.878 173.794 174.700 -0.046 0.000 1.158 217 T CA -0.895 61.204 62.100 -0.003 0.000 1.007 217 T CB 1.817 70.581 68.868 -0.174 0.000 1.186 217 T HN 1.009 nan 8.240 nan 0.000 0.499 218 R N 0.067 120.519 120.500 -0.080 0.000 2.664 218 R HA 0.604 4.943 4.340 -0.001 0.000 0.266 218 R C -1.750 174.525 176.300 -0.041 0.000 1.046 218 R CA -0.542 55.450 56.100 -0.179 0.000 0.885 218 R CB 2.045 32.007 30.300 -0.562 0.000 1.254 218 R HN 0.790 nan 8.270 nan 0.000 0.465 219 S N 4.255 119.904 115.700 -0.086 0.000 2.433 219 S HA 0.660 5.129 4.470 -0.001 0.000 0.310 219 S C -0.299 174.254 174.600 -0.078 0.000 1.097 219 S CA -0.692 57.512 58.200 0.008 0.000 1.103 219 S CB 0.279 63.490 63.200 0.019 0.000 0.992 219 S HN 0.450 nan 8.310 nan 0.000 0.469 220 I N 1.101 121.619 120.570 -0.087 0.000 3.264 220 I HA 0.791 4.961 4.170 -0.001 0.000 0.315 220 I C -0.711 175.382 176.117 -0.040 0.000 1.154 220 I CA -0.946 60.260 61.300 -0.156 0.000 0.962 220 I CB 2.121 39.923 38.000 -0.331 0.000 1.265 220 I HN 0.419 nan 8.210 nan 0.000 0.463 221 S N 0.229 115.898 115.700 -0.052 0.000 2.568 221 S HA 1.001 5.470 4.470 -0.001 0.000 0.293 221 S C -0.279 174.197 174.600 -0.208 0.000 1.089 221 S CA -0.364 57.843 58.200 0.012 0.000 0.945 221 S CB 1.751 65.023 63.200 0.119 0.000 1.077 221 S HN 1.361 nan 8.310 nan 0.000 0.485 222 G N 0.271 109.001 108.800 -0.116 0.000 2.350 222 G HA2 0.287 4.247 3.960 -0.001 0.000 0.305 222 G HA3 0.287 4.247 3.960 -0.001 0.000 0.305 222 G C 0.239 175.263 174.900 0.207 0.000 1.479 222 G CA -0.054 44.878 45.100 -0.280 0.000 0.949 222 G HN 0.770 nan 8.290 nan 0.000 0.651 223 T N -1.885 112.823 114.554 0.258 0.000 3.072 223 T HA 0.038 4.388 4.350 -0.001 0.000 0.266 223 T C 2.240 177.030 174.700 0.150 0.000 1.127 223 T CA 2.073 64.316 62.100 0.238 0.000 1.107 223 T CB 0.045 69.016 68.868 0.173 0.000 0.910 223 T HN 0.463 nan 8.240 nan 0.000 0.513 224 S N 0.955 116.732 115.700 0.128 0.000 2.423 224 S HA 0.070 4.539 4.470 -0.001 0.000 0.231 224 S C 1.710 176.370 174.600 0.100 0.000 1.014 224 S CA 1.005 59.286 58.200 0.134 0.000 0.965 224 S CB -0.353 62.990 63.200 0.238 0.000 0.785 224 S HN 0.382 nan 8.310 nan 0.000 0.495 225 M N 0.431 120.108 119.600 0.129 0.000 2.435 225 M HA 0.299 4.778 4.480 -0.001 0.000 0.265 225 M C 2.053 178.506 176.300 0.255 0.000 1.104 225 M CA 0.579 55.983 55.300 0.172 0.000 1.140 225 M CB -0.597 32.123 32.600 0.200 0.000 1.372 225 M HN 0.263 nan 8.290 nan 0.000 0.456 226 A N -0.626 122.323 122.820 0.216 0.000 1.897 226 A HA -0.096 4.223 4.320 -0.001 0.000 0.215 226 A C 2.235 179.924 177.584 0.174 0.000 1.181 226 A CA 2.007 54.159 52.037 0.191 0.000 0.620 226 A CB -1.175 17.907 19.000 0.137 0.000 0.821 226 A HN 0.418 nan 8.150 nan 0.000 0.443 227 T N 1.079 115.708 114.554 0.125 0.000 2.635 227 T HA -0.118 4.231 4.350 -0.001 0.000 0.267 227 T C -0.270 174.479 174.700 0.083 0.000 1.040 227 T CA 1.928 64.083 62.100 0.091 0.000 1.156 227 T CB -1.204 67.711 68.868 0.079 0.000 0.863 227 T HN 0.506 nan 8.240 nan 0.000 0.430 228 P HA -0.088 nan 4.420 nan 0.000 0.223 228 P C 1.163 178.434 177.300 -0.047 0.000 1.151 228 P CA 1.152 64.248 63.100 -0.008 0.000 0.787 228 P CB -0.172 31.494 31.700 -0.057 0.000 0.788 229 H N 0.033 119.082 119.070 -0.035 0.000 2.357 229 H HA -0.063 4.493 4.556 -0.001 0.000 0.301 229 H C 1.994 177.307 175.328 -0.025 0.000 1.082 229 H CA 1.847 57.853 56.048 -0.069 0.000 1.342 229 H CB -0.427 29.279 29.762 -0.093 0.000 1.389 229 H HN 0.064 nan 8.280 nan 0.000 0.511 230 V N -0.217 119.778 119.914 0.136 0.000 2.788 230 V HA 0.109 4.228 4.120 -0.001 0.000 0.251 230 V C 2.400 178.548 176.094 0.089 0.000 1.068 230 V CA 1.299 63.663 62.300 0.107 0.000 1.090 230 V CB -0.553 31.329 31.823 0.099 0.000 0.710 230 V HN 0.331 nan 8.190 nan 0.000 0.467 231 A N 1.219 124.081 122.820 0.070 0.000 1.898 231 A HA 0.086 4.405 4.320 -0.001 0.000 0.216 231 A C 2.378 179.998 177.584 0.060 0.000 1.181 231 A CA 1.812 53.888 52.037 0.065 0.000 0.620 231 A CB -1.504 17.529 19.000 0.055 0.000 0.819 231 A HN 0.724 nan 8.150 nan 0.000 0.442 232 G N -0.274 108.543 108.800 0.028 0.000 2.418 232 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.217 232 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.217 232 G C 1.484 176.428 174.900 0.075 0.000 1.158 232 G CA 1.178 46.288 45.100 0.018 0.000 0.771 232 G HN 0.478 nan 8.290 nan 0.000 0.545 233 L N 1.340 122.614 121.223 0.085 0.000 2.083 233 L HA 0.179 4.518 4.340 -0.001 0.000 0.209 233 L C 3.027 180.028 176.870 0.219 0.000 1.083 233 L CA 2.025 56.954 54.840 0.149 0.000 0.752 233 L CB -0.654 41.485 42.059 0.133 0.000 0.899 233 L HN 0.226 nan 8.230 nan 0.000 0.433 234 A N -0.409 122.508 122.820 0.161 0.000 1.902 234 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 234 A C 2.467 180.129 177.584 0.130 0.000 1.181 234 A CA 1.868 53.993 52.037 0.146 0.000 0.623 234 A CB -1.203 17.865 19.000 0.113 0.000 0.818 234 A HN 0.567 nan 8.150 nan 0.000 0.443 235 A N -1.461 121.433 122.820 0.123 0.000 1.902 235 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 235 A C 2.152 179.812 177.584 0.127 0.000 1.181 235 A CA 1.717 53.815 52.037 0.101 0.000 0.623 235 A CB -0.849 18.199 19.000 0.080 0.000 0.818 235 A HN 0.795 nan 8.150 nan 0.000 0.443 236 Y N 0.504 120.829 120.300 0.042 0.000 2.145 236 Y HA -0.153 4.396 4.550 -0.001 0.000 0.286 236 Y C 1.883 177.816 175.900 0.056 0.000 1.145 236 Y CA 1.977 60.109 58.100 0.053 0.000 1.148 236 Y CB -0.272 38.234 38.460 0.077 0.000 0.981 236 Y HN 0.204 nan 8.280 nan 0.000 0.507 237 L N -0.649 120.644 121.223 0.116 0.000 2.156 237 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 237 L C 2.440 179.253 176.870 -0.095 0.000 1.095 237 L CA 1.205 56.038 54.840 -0.012 0.000 0.770 237 L CB -0.417 41.726 42.059 0.140 0.000 0.914 237 L HN 0.335 nan 8.230 nan 0.000 0.439 238 M N -0.646 118.929 119.600 -0.042 0.000 2.156 238 M HA -0.154 4.325 4.480 -0.001 0.000 0.264 238 M C 2.467 178.724 176.300 -0.070 0.000 1.067 238 M CA 2.163 57.430 55.300 -0.055 0.000 1.131 238 M CB -0.381 32.214 32.600 -0.009 0.000 1.368 238 M HN 0.346 nan 8.290 nan 0.000 0.416 239 T N -0.969 113.543 114.554 -0.070 0.000 2.995 239 T HA -0.055 4.294 4.350 -0.001 0.000 0.269 239 T C 1.522 176.151 174.700 -0.118 0.000 1.091 239 T CA 0.719 62.774 62.100 -0.075 0.000 1.128 239 T CB -0.113 68.724 68.868 -0.052 0.000 0.891 239 T HN 0.149 nan 8.240 nan 0.000 0.492 240 L N 1.269 122.380 121.223 -0.185 0.000 2.478 240 L HA 0.387 4.727 4.340 -0.001 0.000 0.223 240 L C 2.164 178.954 176.870 -0.134 0.000 1.140 240 L CA 1.111 55.835 54.840 -0.195 0.000 0.842 240 L CB -1.029 40.858 42.059 -0.288 0.000 0.953 240 L HN 0.676 nan 8.230 nan 0.000 0.452 241 G N -1.261 107.463 108.800 -0.127 0.000 2.143 241 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.248 241 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.248 241 G C 1.342 176.152 174.900 -0.151 0.000 0.991 241 G CA 0.590 45.622 45.100 -0.113 0.000 0.689 241 G HN 0.243 nan 8.290 nan 0.000 0.522 242 K N -0.557 119.714 120.400 -0.214 0.000 2.228 242 K HA 0.142 4.461 4.320 -0.001 0.000 0.202 242 K C 1.265 177.523 176.600 -0.569 0.000 1.051 242 K CA 1.438 57.512 56.287 -0.355 0.000 0.960 242 K CB 0.092 32.360 32.500 -0.387 0.000 0.743 242 K HN 0.546 nan 8.250 nan 0.000 0.458 243 T N -0.574 113.723 114.554 -0.428 0.000 2.731 243 T HA 0.318 4.668 4.350 -0.001 0.000 0.300 243 T C -1.243 173.363 174.700 -0.157 0.000 1.283 243 T CA -0.545 61.343 62.100 -0.353 0.000 1.005 243 T CB 1.601 70.192 68.868 -0.461 0.000 1.420 243 T HN 0.231 nan 8.240 nan 0.000 0.503 244 T N -0.936 113.567 114.554 -0.086 0.000 2.883 244 T HA 0.756 5.106 4.350 -0.001 0.000 0.284 244 T C 1.534 176.230 174.700 -0.006 0.000 1.041 244 T CA -0.024 62.053 62.100 -0.038 0.000 1.007 244 T CB 0.995 69.847 68.868 -0.027 0.000 1.220 244 T HN 0.769 nan 8.240 nan 0.000 0.552 245 A N 0.394 123.218 122.820 0.007 0.000 1.933 245 A HA 0.240 4.559 4.320 -0.001 0.000 0.218 245 A C 2.514 180.114 177.584 0.026 0.000 1.175 245 A CA 1.906 53.957 52.037 0.023 0.000 0.628 245 A CB -1.524 17.489 19.000 0.023 0.000 0.814 245 A HN 1.293 nan 8.150 nan 0.000 0.444 246 A N -0.232 122.599 122.820 0.018 0.000 2.015 246 A HA 0.043 4.362 4.320 -0.001 0.000 0.219 246 A C 2.141 179.745 177.584 0.033 0.000 1.163 246 A CA 1.984 54.033 52.037 0.021 0.000 0.646 246 A CB -0.449 18.559 19.000 0.013 0.000 0.806 246 A HN 1.039 nan 8.150 nan 0.000 0.448 247 S N -2.059 113.663 115.700 0.038 0.000 2.603 247 S HA 0.535 5.005 4.470 -0.001 0.000 0.232 247 S C 1.605 176.268 174.600 0.103 0.000 1.016 247 S CA 0.625 58.863 58.200 0.063 0.000 0.976 247 S CB 0.138 63.373 63.200 0.057 0.000 0.921 247 S HN 0.675 nan 8.310 nan 0.000 0.516 248 A N 1.275 124.148 122.820 0.088 0.000 1.883 248 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 248 A C 2.416 180.103 177.584 0.171 0.000 1.186 248 A CA 1.645 53.762 52.037 0.132 0.000 0.624 248 A CB -1.553 17.504 19.000 0.096 0.000 0.822 248 A HN 0.714 nan 8.150 nan 0.000 0.444 249 c N -0.401 118.271 118.600 0.119 0.000 2.413 249 c HA -0.117 4.453 4.570 -0.001 0.000 0.276 249 c C 2.916 177.070 174.090 0.108 0.000 1.236 249 c CA 1.562 57.953 56.329 0.104 0.000 1.735 249 c CB -1.159 41.395 42.510 0.073 0.000 2.031 249 c HN 0.682 nan 8.230 nan 0.000 0.474 250 R N -0.896 119.669 120.500 0.109 0.000 2.096 250 R HA -0.171 4.169 4.340 -0.001 0.000 0.235 250 R C 2.236 178.607 176.300 0.118 0.000 1.127 250 R CA 2.139 58.297 56.100 0.098 0.000 0.968 250 R CB -1.146 29.208 30.300 0.091 0.000 0.861 250 R HN 0.757 nan 8.270 nan 0.000 0.440 251 Y N 1.088 121.418 120.300 0.049 0.000 2.200 251 Y HA -0.123 4.427 4.550 -0.001 0.000 0.290 251 Y C 2.168 178.109 175.900 0.068 0.000 1.137 251 Y CA 1.811 59.943 58.100 0.053 0.000 1.163 251 Y CB -0.144 38.345 38.460 0.048 0.000 0.988 251 Y HN -0.016 nan 8.280 nan 0.000 0.518 252 I N -0.014 120.622 120.570 0.110 0.000 2.226 252 I HA -0.321 3.849 4.170 -0.001 0.000 0.245 252 I C 2.638 178.760 176.117 0.008 0.000 1.100 252 I CA 1.198 62.532 61.300 0.057 0.000 1.374 252 I CB -0.648 37.434 38.000 0.136 0.000 1.057 252 I HN 0.342 nan 8.210 nan 0.000 0.413 253 A N 0.293 123.129 122.820 0.028 0.000 1.898 253 A HA -0.222 4.097 4.320 -0.001 0.000 0.216 253 A C 1.950 179.530 177.584 -0.006 0.000 1.181 253 A CA 1.890 53.946 52.037 0.031 0.000 0.620 253 A CB -0.530 18.497 19.000 0.044 0.000 0.819 253 A HN 0.311 nan 8.150 nan 0.000 0.442 254 D N -0.397 119.971 120.400 -0.053 0.000 2.144 254 D HA -0.098 4.542 4.640 -0.001 0.000 0.199 254 D C 1.925 178.159 176.300 -0.110 0.000 0.984 254 D CA 1.971 55.924 54.000 -0.078 0.000 0.834 254 D CB -0.294 40.445 40.800 -0.101 0.000 0.955 254 D HN 0.610 nan 8.370 nan 0.000 0.465 255 T N -2.396 112.043 114.554 -0.192 0.000 3.105 255 T HA 0.553 4.903 4.350 -0.001 0.000 0.253 255 T C 0.731 175.468 174.700 0.061 0.000 1.047 255 T CA -0.230 61.791 62.100 -0.131 0.000 0.944 255 T CB 0.268 68.935 68.868 -0.335 0.000 1.016 255 T HN 0.059 nan 8.240 nan 0.000 0.544 256 A N 1.720 124.581 122.820 0.068 0.000 2.327 256 A HA 0.452 4.771 4.320 -0.001 0.000 0.255 256 A C 0.176 177.829 177.584 0.114 0.000 1.099 256 A CA -0.634 51.488 52.037 0.141 0.000 0.801 256 A CB -0.195 18.865 19.000 0.101 0.000 1.062 256 A HN 0.587 nan 8.150 nan 0.000 0.496 257 N N 0.816 119.552 118.700 0.060 0.000 2.442 257 N HA 0.252 4.991 4.740 -0.001 0.000 0.265 257 N C -0.658 174.841 175.510 -0.018 0.000 1.138 257 N CA -0.127 52.886 53.050 -0.061 0.000 0.956 257 N CB 0.671 39.061 38.487 -0.162 0.000 1.067 257 N HN 0.444 nan 8.380 nan 0.000 0.474 258 K N 1.233 121.620 120.400 -0.021 0.000 2.164 258 K HA 0.400 4.719 4.320 -0.001 0.000 0.258 258 K C 0.777 177.358 176.600 -0.031 0.000 0.951 258 K CA -0.826 55.452 56.287 -0.014 0.000 0.844 258 K CB 1.735 34.233 32.500 -0.003 0.000 1.099 258 K HN 0.716 nan 8.250 nan 0.000 0.435 259 G N 2.268 111.046 108.800 -0.038 0.000 2.162 259 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.260 259 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.260 259 G C 0.250 175.116 174.900 -0.056 0.000 0.976 259 G CA 0.548 45.620 45.100 -0.045 0.000 0.655 259 G HN 0.649 nan 8.290 nan 0.000 0.533 260 D N -0.070 120.291 120.400 -0.064 0.000 2.249 260 D HA 0.130 4.770 4.640 -0.001 0.000 0.205 260 D C 1.726 177.977 176.300 -0.082 0.000 0.962 260 D CA 0.398 54.359 54.000 -0.066 0.000 0.860 260 D CB 0.116 40.877 40.800 -0.064 0.000 0.955 260 D HN 0.530 nan 8.370 nan 0.000 0.505 261 L N 0.814 121.964 121.223 -0.121 0.000 2.395 261 L HA 0.237 4.576 4.340 -0.001 0.000 0.269 261 L C 0.851 177.628 176.870 -0.155 0.000 1.133 261 L CA -0.437 54.300 54.840 -0.171 0.000 0.812 261 L CB 1.215 43.082 42.059 -0.321 0.000 1.125 261 L HN -0.092 nan 8.230 nan 0.000 0.452 262 S N 0.947 116.562 115.700 -0.141 0.000 2.664 262 S HA 0.437 4.907 4.470 -0.001 0.000 0.304 262 S C 0.279 174.798 174.600 -0.135 0.000 1.099 262 S CA -0.597 57.535 58.200 -0.114 0.000 1.003 262 S CB 1.769 64.921 63.200 -0.079 0.000 1.092 262 S HN 0.750 nan 8.310 nan 0.000 0.525 263 N N -0.471 118.162 118.700 -0.112 0.000 2.882 263 N HA -0.106 4.634 4.740 -0.001 0.000 0.249 263 N C -1.032 174.392 175.510 -0.144 0.000 1.079 263 N CA 0.513 53.493 53.050 -0.115 0.000 0.800 263 N CB -1.225 37.197 38.487 -0.109 0.000 1.124 263 N HN 0.674 nan 8.380 nan 0.000 0.557 264 I N 1.767 122.249 120.570 -0.147 0.000 2.325 264 I HA 0.329 4.498 4.170 -0.001 0.000 0.291 264 I C -1.520 174.540 176.117 -0.095 0.000 1.019 264 I CA -1.717 59.498 61.300 -0.142 0.000 1.302 264 I CB 0.359 38.258 38.000 -0.170 0.000 1.401 264 I HN -0.084 nan 8.210 nan 0.000 0.485 265 P HA 0.095 nan 4.420 nan 0.000 0.269 265 P C -0.290 177.031 177.300 0.034 0.000 1.209 265 P CA -0.304 62.736 63.100 -0.100 0.000 0.776 265 P CB 0.382 31.894 31.700 -0.313 0.000 0.876 266 F N 1.873 121.802 119.950 -0.035 0.000 2.608 266 F HA 0.293 4.820 4.527 -0.001 0.000 0.380 266 F C 1.588 177.410 175.800 0.036 0.000 1.083 266 F CA 2.098 60.098 58.000 0.001 0.000 1.266 266 F CB -0.068 38.932 39.000 0.000 0.000 1.076 266 F HN 0.654 nan 8.300 nan 0.000 0.574 267 G N 2.744 111.294 108.800 -0.416 0.000 2.195 267 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.224 267 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.224 267 G C 0.202 175.074 174.900 -0.046 0.000 0.990 267 G CA 0.034 45.027 45.100 -0.179 0.000 0.639 267 G HN 0.838 nan 8.290 nan 0.000 0.514 268 T N 1.592 116.142 114.554 -0.008 0.000 2.824 268 T HA 0.599 4.948 4.350 -0.001 0.000 0.280 268 T C 0.695 175.442 174.700 0.078 0.000 0.995 268 T CA 0.123 62.289 62.100 0.109 0.000 1.009 268 T CB 2.242 71.246 68.868 0.227 0.000 0.955 268 T HN 1.350 nan 8.240 nan 0.000 0.452 269 V N 1.975 121.969 119.914 0.135 0.000 2.843 269 V HA 0.287 4.406 4.120 -0.001 0.000 0.305 269 V C 0.373 176.557 176.094 0.150 0.000 1.065 269 V CA -0.484 61.884 62.300 0.114 0.000 1.116 269 V CB 0.227 32.126 31.823 0.126 0.000 0.968 269 V HN 0.977 nan 8.190 nan 0.000 0.487 270 N N 3.487 122.212 118.700 0.041 0.000 3.112 270 N HA 0.557 5.297 4.740 -0.001 0.000 0.270 270 N C -1.144 174.372 175.510 0.010 0.000 1.385 270 N CA -0.498 52.529 53.050 -0.039 0.000 0.986 270 N CB 0.170 38.610 38.487 -0.078 0.000 1.261 270 N HN 0.783 nan 8.380 nan 0.000 0.495 271 L N 2.272 123.560 121.223 0.108 0.000 2.409 271 L HA 0.537 4.876 4.340 -0.001 0.000 0.272 271 L C -1.194 175.782 176.870 0.177 0.000 0.980 271 L CA -1.033 53.879 54.840 0.119 0.000 0.826 271 L CB 1.976 44.111 42.059 0.127 0.000 1.268 271 L HN 0.248 nan 8.230 nan 0.000 0.407 272 L N 3.206 124.499 121.223 0.116 0.000 2.333 272 L HA 0.748 5.088 4.340 -0.001 0.000 0.280 272 L C 0.285 177.242 176.870 0.144 0.000 1.004 272 L CA -0.258 54.662 54.840 0.134 0.000 0.820 272 L CB 1.637 43.737 42.059 0.068 0.000 1.247 272 L HN 0.700 nan 8.230 nan 0.000 0.416 273 A N 4.299 127.211 122.820 0.154 0.000 2.584 273 A HA 0.231 4.550 4.320 -0.001 0.000 0.239 273 A C -1.157 176.571 177.584 0.240 0.000 1.043 273 A CA 0.651 52.786 52.037 0.165 0.000 0.756 273 A CB -0.511 18.565 19.000 0.127 0.000 0.963 273 A HN 0.747 nan 8.150 nan 0.000 0.511 274 Y N 2.965 123.313 120.300 0.080 0.000 2.441 274 Y HA 0.374 4.924 4.550 -0.001 0.000 0.334 274 Y C 0.453 176.434 175.900 0.135 0.000 1.061 274 Y CA -1.646 56.511 58.100 0.097 0.000 1.032 274 Y CB 1.330 39.836 38.460 0.077 0.000 1.266 274 Y HN 0.732 nan 8.280 nan 0.000 0.441 275 N N 2.951 121.569 118.700 -0.137 0.000 2.463 275 N HA -0.058 4.681 4.740 -0.001 0.000 0.181 275 N C -0.385 174.971 175.510 -0.258 0.000 1.078 275 N CA 1.081 54.084 53.050 -0.079 0.000 0.902 275 N CB -0.232 38.287 38.487 0.053 0.000 0.970 275 N HN 0.758 nan 8.380 nan 0.000 0.451 276 N N -0.656 117.422 118.700 -1.037 0.000 2.735 276 N HA -0.266 4.474 4.740 -0.001 0.000 0.248 276 N C -1.377 174.041 175.510 -0.154 0.000 1.083 276 N CA 0.386 53.012 53.050 -0.707 0.000 0.703 276 N CB -1.633 36.676 38.487 -0.297 0.000 1.005 276 N HN 0.507 nan 8.380 nan 0.000 0.550 277 Y N 1.495 121.708 120.300 -0.146 0.000 2.402 277 Y HA 0.216 4.766 4.550 -0.001 0.000 0.333 277 Y C 0.236 176.127 175.900 -0.015 0.000 1.076 277 Y CA 0.397 58.499 58.100 0.004 0.000 1.299 277 Y CB 0.674 39.182 38.460 0.081 0.000 1.197 277 Y HN 0.037 nan 8.280 nan 0.000 0.517 278 Q N 5.316 124.732 119.800 -0.640 0.000 2.290 278 Q HA 0.528 4.868 4.340 -0.001 0.000 0.269 278 Q C -0.463 175.033 176.000 -0.840 0.000 1.016 278 Q CA -0.614 54.861 55.803 -0.547 0.000 0.754 278 Q CB 1.840 30.429 28.738 -0.248 0.000 1.247 278 Q HN 0.954 nan 8.270 nan 0.000 0.451 279 A N 0.000 122.382 122.820 -0.731 0.000 2.254 279 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 279 A CA 0.000 51.776 52.037 -0.435 0.000 0.836 279 A CB 0.000 18.940 19.000 -0.101 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486