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 2g4v_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 IFGPGTDILS 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 0.000 177.356 177.584 -0.379 0.000 1.274 1 A CA 0.000 51.773 52.037 -0.441 0.000 0.836 1 A CB 0.000 18.493 19.000 -0.845 0.000 0.831 2 A N 0.531 123.237 122.820 -0.190 0.000 2.408 2 A HA 0.733 5.050 4.320 -0.005 0.000 0.295 2 A C -0.779 176.784 177.584 -0.036 0.000 1.040 2 A CA -0.153 51.855 52.037 -0.048 0.000 0.707 2 A CB 1.346 20.445 19.000 0.165 0.000 1.235 2 A HN 1.102 nan 8.150 nan 0.000 0.418 3 Q N 2.357 122.147 119.800 -0.017 0.000 2.368 3 Q HA 0.480 4.817 4.340 -0.005 0.000 0.263 3 Q C -0.026 175.966 176.000 -0.014 0.000 1.009 3 Q CA -0.413 55.416 55.803 0.044 0.000 0.818 3 Q CB 0.889 29.720 28.738 0.154 0.000 1.239 3 Q HN 0.847 nan 8.270 nan 0.000 0.464 4 T N 1.344 115.893 114.554 -0.009 0.000 2.899 4 T HA 0.223 4.570 4.350 -0.005 0.000 0.295 4 T C 0.248 174.947 174.700 -0.002 0.000 1.033 4 T CA 0.011 62.106 62.100 -0.008 0.000 1.084 4 T CB 0.314 69.189 68.868 0.011 0.000 0.979 4 T HN 0.913 nan 8.240 nan 0.000 0.532 5 N N -0.386 118.319 118.700 0.008 0.000 2.740 5 N HA -0.133 4.603 4.740 -0.005 0.000 0.248 5 N C 0.063 175.582 175.510 0.015 0.000 1.062 5 N CA 0.333 53.395 53.050 0.020 0.000 0.704 5 N CB -1.449 37.050 38.487 0.021 0.000 0.968 5 N HN 1.076 nan 8.380 nan 0.000 0.547 6 A N 0.225 123.051 122.820 0.011 0.000 2.346 6 A HA 0.501 4.818 4.320 -0.005 0.000 0.252 6 A C -1.745 175.849 177.584 0.016 0.000 1.089 6 A CA -0.850 51.183 52.037 -0.006 0.000 0.797 6 A CB 0.170 19.179 19.000 0.015 0.000 1.047 6 A HN 0.055 nan 8.150 nan 0.000 0.494 7 P HA -0.090 nan 4.420 nan 0.000 0.264 7 P C 1.094 178.377 177.300 -0.029 0.000 1.183 7 P CA -0.054 63.054 63.100 0.013 0.000 0.763 7 P CB 0.233 31.923 31.700 -0.017 0.000 0.807 8 W N 3.426 124.724 121.300 -0.004 0.000 2.305 8 W HA -0.210 4.447 4.660 -0.004 0.000 0.308 8 W C 1.314 177.807 176.519 -0.044 0.000 1.226 8 W CA 1.578 58.902 57.345 -0.035 0.000 1.253 8 W CB -2.020 27.401 29.460 -0.064 0.000 1.146 8 W HN 0.412 nan 8.180 nan 0.000 0.507 9 G N 2.094 110.209 108.800 -1.141 0.000 2.440 9 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.218 9 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.218 9 G C 1.849 176.459 174.900 -0.483 0.000 1.154 9 G CA 1.617 45.989 45.100 -1.212 0.000 0.767 9 G HN 0.320 nan 8.290 nan 0.000 0.552 10 L N 0.536 121.545 121.223 -0.358 0.000 2.017 10 L HA -0.068 4.269 4.340 -0.005 0.000 0.208 10 L C 3.449 180.143 176.870 -0.292 0.000 1.073 10 L CA 1.158 55.669 54.840 -0.549 0.000 0.745 10 L CB -0.628 40.987 42.059 -0.739 0.000 0.894 10 L HN 0.327 nan 8.230 nan 0.000 0.432 11 A N 0.167 122.941 122.820 -0.077 0.000 1.940 11 A HA -0.266 4.051 4.320 -0.005 0.000 0.219 11 A C 2.340 180.014 177.584 0.149 0.000 1.176 11 A CA 1.912 54.005 52.037 0.092 0.000 0.631 11 A CB -0.504 18.552 19.000 0.094 0.000 0.814 11 A HN 0.280 nan 8.150 nan 0.000 0.446 12 R N -0.407 120.160 120.500 0.113 0.000 2.096 12 R HA -0.028 4.309 4.340 -0.005 0.000 0.235 12 R C 1.605 178.002 176.300 0.162 0.000 1.127 12 R CA 1.510 57.706 56.100 0.160 0.000 0.968 12 R CB -0.770 29.663 30.300 0.222 0.000 0.861 12 R HN 0.421 nan 8.270 nan 0.000 0.440 13 I N 0.372 121.006 120.570 0.106 0.000 2.567 13 I HA -0.162 4.005 4.170 -0.005 0.000 0.257 13 I C 1.171 177.508 176.117 0.366 0.000 1.184 13 I CA 1.499 62.907 61.300 0.180 0.000 1.451 13 I CB -0.040 37.984 38.000 0.040 0.000 1.089 13 I HN 0.283 nan 8.210 nan 0.000 0.441 14 S N -2.623 113.327 115.700 0.418 0.000 2.602 14 S HA 0.300 4.767 4.470 -0.005 0.000 0.240 14 S C 0.584 175.547 174.600 0.605 0.000 0.992 14 S CA -0.475 58.040 58.200 0.525 0.000 0.971 14 S CB 0.050 63.575 63.200 0.542 0.000 0.855 14 S HN 0.158 nan 8.310 nan 0.000 0.481 15 S N 1.210 117.196 115.700 0.477 0.000 2.526 15 S HA 0.493 4.960 4.470 -0.005 0.000 0.293 15 S C 0.911 175.458 174.600 -0.088 0.000 1.092 15 S CA -0.121 58.240 58.200 0.269 0.000 0.980 15 S CB 1.602 64.930 63.200 0.214 0.000 1.048 15 S HN 0.429 nan 8.310 nan 0.000 0.483 16 T N 0.375 114.833 114.554 -0.161 0.000 3.160 16 T HA 0.225 4.572 4.350 -0.005 0.000 0.257 16 T C 0.579 175.198 174.700 -0.136 0.000 1.147 16 T CA 0.451 62.374 62.100 -0.296 0.000 1.064 16 T CB -0.518 68.243 68.868 -0.178 0.000 0.949 16 T HN 0.773 nan 8.240 nan 0.000 0.526 17 S N 0.393 116.065 115.700 -0.046 0.000 2.550 17 S HA 0.663 5.129 4.470 -0.005 0.000 0.270 17 S C -3.380 171.231 174.600 0.018 0.000 1.145 17 S CA -1.600 56.589 58.200 -0.017 0.000 0.852 17 S CB 2.172 65.365 63.200 -0.011 0.000 1.119 17 S HN 0.028 nan 8.310 nan 0.000 0.465 18 P HA 0.445 nan 4.420 nan 0.000 0.273 18 P C 0.899 178.196 177.300 -0.005 0.000 1.250 18 P CA 0.854 63.953 63.100 -0.002 0.000 0.793 18 P CB 0.063 31.733 31.700 -0.051 0.000 1.011 19 G N -1.239 107.540 108.800 -0.035 0.000 2.131 19 G HA2 -0.149 3.807 3.960 -0.005 0.000 0.223 19 G HA3 -0.149 3.807 3.960 -0.005 0.000 0.223 19 G C 0.186 175.100 174.900 0.024 0.000 0.990 19 G CA 0.315 45.396 45.100 -0.032 0.000 0.671 19 G HN 0.944 nan 8.290 nan 0.000 0.521 20 T N -2.613 111.978 114.554 0.063 0.000 2.940 20 T HA 0.774 5.121 4.350 -0.005 0.000 0.288 20 T C 0.912 175.667 174.700 0.092 0.000 1.045 20 T CA 0.549 62.702 62.100 0.088 0.000 1.018 20 T CB 1.994 70.941 68.868 0.131 0.000 1.151 20 T HN 1.181 nan 8.240 nan 0.000 0.529 21 S N -1.121 114.624 115.700 0.075 0.000 2.847 21 S HA 0.286 4.753 4.470 -0.005 0.000 0.254 21 S C 0.114 174.723 174.600 0.015 0.000 1.039 21 S CA -0.525 57.712 58.200 0.062 0.000 1.113 21 S CB -0.032 63.203 63.200 0.058 0.000 1.092 21 S HN 0.783 nan 8.310 nan 0.000 0.620 22 T N 2.841 117.369 114.554 -0.043 0.000 2.794 22 T HA 0.453 4.800 4.350 -0.005 0.000 0.280 22 T C -1.486 172.992 174.700 -0.369 0.000 0.987 22 T CA -0.292 61.670 62.100 -0.230 0.000 0.993 22 T CB 0.952 69.622 68.868 -0.331 0.000 0.939 22 T HN 0.318 nan 8.240 nan 0.000 0.449 23 Y N 3.849 123.906 120.300 -0.404 0.000 2.341 23 Y HA 0.490 5.037 4.550 -0.006 0.000 0.340 23 Y C -1.547 174.174 175.900 -0.299 0.000 0.997 23 Y CA -2.118 55.820 58.100 -0.271 0.000 1.149 23 Y CB 0.183 38.581 38.460 -0.102 0.000 1.171 23 Y HN 0.545 nan 8.280 nan 0.000 0.494 24 Y N 7.242 127.536 120.300 -0.010 0.000 2.341 24 Y HA 0.516 5.063 4.550 -0.006 0.000 0.337 24 Y C -0.923 174.746 175.900 -0.385 0.000 1.014 24 Y CA -1.009 57.028 58.100 -0.104 0.000 1.111 24 Y CB 0.879 39.479 38.460 0.234 0.000 1.194 24 Y HN 0.540 nan 8.280 nan 0.000 0.462 25 Y N -0.959 118.894 120.300 -0.746 0.000 2.592 25 Y HA 0.371 4.917 4.550 -0.006 0.000 0.334 25 Y C -1.168 174.023 175.900 -1.182 0.000 1.136 25 Y CA -1.818 55.631 58.100 -1.085 0.000 1.042 25 Y CB 0.959 38.821 38.460 -0.998 0.000 1.325 25 Y HN 0.555 nan 8.280 nan 0.000 0.457 26 D N 2.812 122.773 120.400 -0.732 0.000 2.425 26 D HA -0.032 4.604 4.640 -0.005 0.000 0.247 26 D C 0.955 177.251 176.300 -0.006 0.000 1.147 26 D CA 0.661 54.477 54.000 -0.307 0.000 0.879 26 D CB 1.197 41.978 40.800 -0.030 0.000 1.179 26 D HN 0.965 nan 8.370 nan 0.000 0.456 27 E N 1.614 121.759 120.200 -0.091 0.000 2.267 27 E HA -0.243 4.104 4.350 -0.005 0.000 0.197 27 E C 1.582 178.234 176.600 0.087 0.000 0.998 27 E CA 1.213 57.617 56.400 0.006 0.000 0.830 27 E CB -0.162 29.518 29.700 -0.033 0.000 0.751 27 E HN 0.427 nan 8.360 nan 0.000 0.491 28 S N 1.682 117.409 115.700 0.044 0.000 2.387 28 S HA -0.165 4.302 4.470 -0.005 0.000 0.230 28 S C 1.766 176.404 174.600 0.064 0.000 1.035 28 S CA 1.175 59.386 58.200 0.018 0.000 1.014 28 S CB -0.650 62.519 63.200 -0.051 0.000 0.836 28 S HN 0.912 nan 8.310 nan 0.000 0.466 29 A N 0.244 123.172 122.820 0.179 0.000 2.799 29 A HA 0.099 4.416 4.320 -0.005 0.000 0.287 29 A C 1.722 179.384 177.584 0.129 0.000 1.484 29 A CA 1.214 53.387 52.037 0.227 0.000 0.813 29 A CB -2.403 16.692 19.000 0.158 0.000 1.009 29 A HN 2.401 nan 8.150 nan 0.000 0.545 30 G N -2.206 106.647 108.800 0.089 0.000 2.148 30 G HA2 -0.219 3.737 3.960 -0.005 0.000 0.254 30 G HA3 -0.219 3.737 3.960 -0.005 0.000 0.254 30 G C 0.082 174.982 174.900 -0.001 0.000 0.981 30 G CA 1.399 46.524 45.100 0.042 0.000 0.670 30 G HN 2.090 nan 8.290 nan 0.000 0.528 31 Q N -0.271 119.527 119.800 -0.003 0.000 2.315 31 Q HA 0.421 4.758 4.340 -0.005 0.000 0.289 31 Q C 1.623 177.610 176.000 -0.021 0.000 1.044 31 Q CA 1.777 57.572 55.803 -0.013 0.000 0.920 31 Q CB 0.113 28.847 28.738 -0.006 0.000 1.214 31 Q HN 1.749 nan 8.270 nan 0.000 0.392 32 G N 2.397 111.186 108.800 -0.018 0.000 2.184 32 G HA2 -0.309 3.647 3.960 -0.005 0.000 0.264 32 G HA3 -0.309 3.647 3.960 -0.005 0.000 0.264 32 G C 0.035 174.932 174.900 -0.006 0.000 0.975 32 G CA 0.461 45.554 45.100 -0.011 0.000 0.642 32 G HN 1.052 nan 8.290 nan 0.000 0.536 33 S N -1.416 114.276 115.700 -0.014 0.000 2.713 33 S HA 0.799 5.265 4.470 -0.005 0.000 0.283 33 S C 0.044 174.632 174.600 -0.019 0.000 1.161 33 S CA -0.193 58.005 58.200 -0.003 0.000 0.999 33 S CB 2.604 65.802 63.200 -0.004 0.000 1.039 33 S HN 0.912 nan 8.310 nan 0.000 0.548 34 c N 1.017 119.623 118.600 0.011 0.000 2.626 34 c HA 0.809 5.375 4.570 -0.005 0.000 0.310 34 c C -0.732 173.350 174.090 -0.014 0.000 1.191 34 c CA -0.593 55.715 56.329 -0.034 0.000 1.517 34 c CB 1.144 43.777 42.510 0.205 0.000 2.102 34 c HN 0.767 nan 8.230 nan 0.000 0.479 35 V N 2.484 122.308 119.914 -0.149 0.000 2.577 35 V HA 0.375 4.492 4.120 -0.005 0.000 0.303 35 V C -1.208 174.835 176.094 -0.084 0.000 1.042 35 V CA -0.621 61.662 62.300 -0.028 0.000 0.872 35 V CB 1.167 32.965 31.823 -0.042 0.000 0.998 35 V HN 0.788 nan 8.190 nan 0.000 0.423 36 Y N 2.880 123.250 120.300 0.118 0.000 2.304 36 Y HA 0.515 5.060 4.550 -0.008 0.000 0.328 36 Y C 0.329 176.273 175.900 0.074 0.000 1.123 36 Y CA -0.431 57.761 58.100 0.154 0.000 1.218 36 Y CB 1.578 40.148 38.460 0.183 0.000 1.207 36 Y HN 0.386 nan 8.280 nan 0.000 0.495 37 V N 6.065 126.086 119.914 0.179 0.000 2.326 37 V HA 0.303 4.419 4.120 -0.005 0.000 0.281 37 V C -0.188 175.993 176.094 0.145 0.000 1.015 37 V CA -0.796 61.568 62.300 0.106 0.000 0.823 37 V CB 0.660 32.485 31.823 0.005 0.000 1.009 37 V HN 0.578 nan 8.190 nan 0.000 0.436 38 I N 5.085 125.748 120.570 0.155 0.000 2.287 38 I HA 0.527 4.694 4.170 -0.005 0.000 0.290 38 I C 0.106 176.297 176.117 0.123 0.000 1.069 38 I CA 0.475 61.866 61.300 0.151 0.000 1.237 38 I CB 0.545 38.631 38.000 0.143 0.000 1.418 38 I HN 0.662 nan 8.210 nan 0.000 0.481 39 D N 2.501 122.969 120.400 0.114 0.000 3.805 39 D HA -0.003 4.634 4.640 -0.005 0.000 0.358 39 D C 0.693 177.030 176.300 0.062 0.000 1.539 39 D CA 0.076 54.139 54.000 0.105 0.000 0.948 39 D CB 1.028 41.910 40.800 0.136 0.000 1.486 39 D HN 0.381 nan 8.370 nan 0.000 0.594 40 T N -0.789 113.785 114.554 0.032 0.000 3.148 40 T HA 0.493 4.840 4.350 -0.005 0.000 0.253 40 T C 1.015 175.678 174.700 -0.061 0.000 1.134 40 T CA 1.243 63.312 62.100 -0.051 0.000 1.051 40 T CB -0.055 68.763 68.868 -0.083 0.000 0.959 40 T HN 0.893 nan 8.240 nan 0.000 0.525 41 G N 0.716 109.501 108.800 -0.026 0.000 2.422 41 G HA2 0.147 4.104 3.960 -0.005 0.000 0.607 41 G HA3 0.147 4.104 3.960 -0.005 0.000 0.607 41 G C -1.377 173.482 174.900 -0.069 0.000 1.270 41 G CA -0.655 44.420 45.100 -0.041 0.000 0.992 41 G HN 0.570 nan 8.290 nan 0.000 0.499 42 I N -0.131 120.385 120.570 -0.090 0.000 2.607 42 I HA 0.354 4.520 4.170 -0.005 0.000 0.290 42 I C 0.095 176.166 176.117 -0.077 0.000 1.129 42 I CA -0.643 60.579 61.300 -0.131 0.000 1.042 42 I CB 2.334 40.161 38.000 -0.289 0.000 1.242 42 I HN 0.687 nan 8.210 nan 0.000 0.421 43 E N 4.907 125.117 120.200 0.018 0.000 1.775 43 E HA 0.225 4.571 4.350 -0.005 0.000 0.266 43 E C 1.018 177.736 176.600 0.196 0.000 1.191 43 E CA -0.061 56.398 56.400 0.099 0.000 1.048 43 E CB 0.748 30.532 29.700 0.139 0.000 1.081 43 E HN 0.806 nan 8.360 nan 0.000 0.434 44 A N 2.979 125.829 122.820 0.050 0.000 2.076 44 A HA -0.192 4.125 4.320 -0.005 0.000 0.220 44 A C 2.120 179.819 177.584 0.192 0.000 1.160 44 A CA 1.646 53.706 52.037 0.038 0.000 0.653 44 A CB -0.335 18.639 19.000 -0.044 0.000 0.801 44 A HN 0.633 nan 8.150 nan 0.000 0.455 45 S N -1.252 114.548 115.700 0.166 0.000 2.561 45 S HA -0.059 4.408 4.470 -0.005 0.000 0.225 45 S C 0.670 175.377 174.600 0.180 0.000 0.977 45 S CA 0.130 58.412 58.200 0.137 0.000 0.926 45 S CB -0.790 62.453 63.200 0.072 0.000 0.769 45 S HN 0.695 nan 8.310 nan 0.000 0.533 46 H N 3.158 122.330 119.070 0.169 0.000 3.125 46 H HA 0.116 4.669 4.556 -0.005 0.000 0.310 46 H C -1.639 173.682 175.328 -0.012 0.000 0.980 46 H CA -1.061 55.020 56.048 0.055 0.000 1.422 46 H CB 0.719 30.464 29.762 -0.029 0.000 1.432 46 H HN 0.079 nan 8.280 nan 0.000 0.577 47 P HA -0.224 nan 4.420 nan 0.000 0.217 47 P C 1.016 178.364 177.300 0.081 0.000 1.148 47 P CA 1.232 64.401 63.100 0.116 0.000 0.834 47 P CB 0.262 31.999 31.700 0.061 0.000 0.783 48 E N -1.937 118.298 120.200 0.058 0.000 2.333 48 E HA -0.116 4.231 4.350 -0.005 0.000 0.198 48 E C 1.412 177.793 176.600 -0.365 0.000 1.007 48 E CA 0.940 57.166 56.400 -0.290 0.000 0.845 48 E CB -0.383 28.957 29.700 -0.600 0.000 0.766 48 E HN 0.374 nan 8.360 nan 0.000 0.507 49 F N 0.480 120.425 119.950 -0.009 0.000 2.619 49 F HA 0.092 4.616 4.527 -0.005 0.000 0.293 49 F C 0.969 176.748 175.800 -0.035 0.000 1.119 49 F CA 0.257 58.229 58.000 -0.046 0.000 1.445 49 F CB 0.052 39.024 39.000 -0.047 0.000 1.119 49 F HN -0.077 nan 8.300 nan 0.000 0.573 50 E N -0.577 119.703 120.200 0.134 0.000 2.791 50 E HA -0.255 4.092 4.350 -0.005 0.000 0.271 50 E C 1.405 178.045 176.600 0.066 0.000 1.044 50 E CA 0.268 56.711 56.400 0.072 0.000 0.814 50 E CB -1.826 27.895 29.700 0.036 0.000 1.400 50 E HN 0.599 nan 8.360 nan 0.000 0.423 51 G N -0.123 108.728 108.800 0.086 0.000 2.199 51 G HA2 -0.394 3.562 3.960 -0.005 0.000 0.254 51 G HA3 -0.394 3.562 3.960 -0.005 0.000 0.254 51 G C 0.713 175.621 174.900 0.014 0.000 0.982 51 G CA 0.484 45.612 45.100 0.047 0.000 0.632 51 G HN 0.343 nan 8.290 nan 0.000 0.529 52 R N 0.416 120.923 120.500 0.011 0.000 2.310 52 R HA 0.533 4.870 4.340 -0.005 0.000 0.202 52 R C 1.220 177.413 176.300 -0.179 0.000 0.933 52 R CA 0.745 56.804 56.100 -0.068 0.000 1.054 52 R CB 0.360 30.626 30.300 -0.055 0.000 0.985 52 R HN 0.568 nan 8.270 nan 0.000 0.489 53 A N 1.729 124.448 122.820 -0.168 0.000 2.325 53 A HA 0.447 4.763 4.320 -0.005 0.000 0.333 53 A C -0.533 176.933 177.584 -0.196 0.000 1.155 53 A CA -0.587 51.248 52.037 -0.335 0.000 0.814 53 A CB 0.973 19.575 19.000 -0.664 0.000 1.206 53 A HN 0.134 nan 8.150 nan 0.000 0.482 54 Q N 1.466 121.167 119.800 -0.165 0.000 2.482 54 Q HA 0.492 4.829 4.340 -0.005 0.000 0.286 54 Q C -1.653 174.350 176.000 0.006 0.000 1.007 54 Q CA -1.040 54.742 55.803 -0.035 0.000 0.801 54 Q CB 1.065 29.834 28.738 0.052 0.000 1.455 54 Q HN 0.519 nan 8.270 nan 0.000 0.398 55 M N 2.338 121.943 119.600 0.007 0.000 2.180 55 M HA 0.169 4.646 4.480 -0.005 0.000 0.358 55 M C 0.746 177.076 176.300 0.049 0.000 1.233 55 M CA -0.248 55.062 55.300 0.016 0.000 1.114 55 M CB 1.052 33.641 32.600 -0.018 0.000 1.594 55 M HN 0.734 nan 8.290 nan 0.000 0.467 56 V N 0.481 120.444 119.914 0.082 0.000 3.605 56 V HA 0.427 4.544 4.120 -0.005 0.000 0.284 56 V C 0.140 176.208 176.094 -0.043 0.000 1.386 56 V CA 0.213 62.566 62.300 0.089 0.000 1.053 56 V CB 0.118 32.054 31.823 0.189 0.000 0.857 56 V HN 0.815 nan 8.190 nan 0.000 0.436 57 K N -0.067 120.237 120.400 -0.160 0.000 2.569 57 K HA 0.632 4.949 4.320 -0.005 0.000 0.259 57 K C -1.032 175.356 176.600 -0.354 0.000 0.932 57 K CA 0.443 56.453 56.287 -0.462 0.000 0.833 57 K CB 1.985 33.832 32.500 -1.089 0.000 1.340 57 K HN 0.247 nan 8.250 nan 0.000 0.429 58 T N 2.345 116.631 114.554 -0.446 0.000 2.896 58 T HA 0.521 4.867 4.350 -0.005 0.000 0.297 58 T C -0.871 173.476 174.700 -0.590 0.000 1.108 58 T CA -0.282 61.635 62.100 -0.305 0.000 1.004 58 T CB 0.563 69.360 68.868 -0.119 0.000 1.159 58 T HN 0.479 nan 8.240 nan 0.000 0.499 59 Y N 0.896 121.086 120.300 -0.183 0.000 2.531 59 Y HA 0.444 4.990 4.550 -0.006 0.000 0.249 59 Y C -0.288 175.234 175.900 -0.629 0.000 1.168 59 Y CA -0.541 57.295 58.100 -0.440 0.000 1.226 59 Y CB 0.377 38.505 38.460 -0.553 0.000 1.177 59 Y HN 0.502 nan 8.280 nan 0.000 0.527 60 Y N -2.741 117.526 120.300 -0.055 0.000 2.773 60 Y HA 0.182 4.729 4.550 -0.006 0.000 0.323 60 Y C 1.095 176.910 175.900 -0.141 0.000 1.183 60 Y CA -1.964 56.071 58.100 -0.109 0.000 1.144 60 Y CB 0.035 38.352 38.460 -0.239 0.000 1.340 60 Y HN 0.003 nan 8.280 nan 0.000 0.531 61 Y N -1.229 119.173 120.300 0.170 0.000 2.574 61 Y HA 0.233 4.780 4.550 -0.005 0.000 0.294 61 Y C 0.616 176.547 175.900 0.050 0.000 1.142 61 Y CA 0.637 58.781 58.100 0.074 0.000 1.314 61 Y CB -0.037 38.460 38.460 0.061 0.000 0.991 61 Y HN 0.233 nan 8.280 nan 0.000 0.555 62 S N -0.377 115.172 115.700 -0.250 0.000 2.579 62 S HA 0.386 4.853 4.470 -0.005 0.000 0.272 62 S C 0.488 175.012 174.600 -0.128 0.000 1.141 62 S CA -0.298 57.834 58.200 -0.113 0.000 0.843 62 S CB 1.277 64.460 63.200 -0.029 0.000 1.122 62 S HN 0.364 nan 8.310 nan 0.000 0.468 63 S N 1.965 117.623 115.700 -0.071 0.000 2.548 63 S HA 0.186 4.653 4.470 -0.005 0.000 0.215 63 S C 0.765 175.326 174.600 -0.065 0.000 0.976 63 S CA -0.260 57.901 58.200 -0.066 0.000 0.908 63 S CB -0.268 62.897 63.200 -0.059 0.000 0.781 63 S HN 0.726 nan 8.310 nan 0.000 0.519 64 R N 2.087 122.549 120.500 -0.063 0.000 2.538 64 R HA -0.015 4.322 4.340 -0.005 0.000 0.282 64 R C -0.948 175.297 176.300 -0.092 0.000 1.009 64 R CA 0.121 56.188 56.100 -0.056 0.000 1.063 64 R CB 0.026 30.311 30.300 -0.024 0.000 0.945 64 R HN 0.132 nan 8.270 nan 0.000 0.414 65 D N 3.361 123.709 120.400 -0.087 0.000 2.359 65 D HA 0.086 4.723 4.640 -0.005 0.000 0.250 65 D C 0.644 176.870 176.300 -0.124 0.000 1.264 65 D CA 0.188 54.116 54.000 -0.121 0.000 0.911 65 D CB 0.823 41.544 40.800 -0.130 0.000 1.056 65 D HN 0.686 nan 8.370 nan 0.000 0.499 66 G N 3.582 112.311 108.800 -0.120 0.000 3.141 66 G HA2 -0.135 3.821 3.960 -0.005 0.000 0.218 66 G HA3 -0.135 3.821 3.960 -0.005 0.000 0.218 66 G C 1.121 175.969 174.900 -0.087 0.000 1.170 66 G CA -0.273 44.779 45.100 -0.081 0.000 0.769 66 G HN 0.476 nan 8.290 nan 0.000 0.546 67 N N 0.068 118.682 118.700 -0.144 0.000 2.622 67 N HA 0.155 4.892 4.740 -0.005 0.000 0.213 67 N C 1.745 177.062 175.510 -0.323 0.000 1.037 67 N CA 1.581 54.553 53.050 -0.130 0.000 0.999 67 N CB 0.559 38.978 38.487 -0.112 0.000 1.342 67 N HN 0.287 nan 8.380 nan 0.000 0.465 68 G N 0.285 108.719 108.800 -0.610 0.000 2.352 68 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.204 68 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.204 68 G C 0.936 175.134 174.900 -1.171 0.000 1.004 68 G CA 0.458 44.656 45.100 -1.504 0.000 0.648 68 G HN 0.546 nan 8.290 nan 0.000 0.491 69 H N 1.448 120.171 119.070 -0.579 0.000 2.319 69 H HA -0.095 4.457 4.556 -0.006 0.000 0.299 69 H C 2.711 177.987 175.328 -0.087 0.000 1.092 69 H CA 2.844 58.794 56.048 -0.163 0.000 1.302 69 H CB -0.626 29.109 29.762 -0.044 0.000 1.373 69 H HN 0.446 nan 8.280 nan 0.000 0.497 70 G N -0.625 108.179 108.800 0.007 0.000 2.422 70 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.218 70 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.218 70 G C 1.819 176.684 174.900 -0.058 0.000 1.146 70 G CA 1.202 46.298 45.100 -0.007 0.000 0.769 70 G HN 0.419 nan 8.290 nan 0.000 0.547 71 T N -0.349 114.144 114.554 -0.102 0.000 2.746 71 T HA -0.130 4.217 4.350 -0.005 0.000 0.267 71 T C 2.014 176.759 174.700 0.076 0.000 1.039 71 T CA 1.272 63.370 62.100 -0.003 0.000 1.142 71 T CB -0.359 68.480 68.868 -0.048 0.000 0.866 71 T HN 0.392 nan 8.240 nan 0.000 0.444 72 H N 0.272 119.300 119.070 -0.070 0.000 2.293 72 H HA -0.088 4.465 4.556 -0.005 0.000 0.300 72 H C 2.469 177.762 175.328 -0.059 0.000 1.082 72 H CA 1.730 57.785 56.048 0.012 0.000 1.308 72 H CB -0.507 29.357 29.762 0.170 0.000 1.375 72 H HN 0.361 nan 8.280 nan 0.000 0.495 73 C N 1.079 120.393 119.300 0.024 0.000 2.393 73 C HA -0.154 4.303 4.460 -0.005 0.000 0.276 73 C C 3.231 178.197 174.990 -0.040 0.000 1.215 73 C CA 1.163 60.160 59.018 -0.035 0.000 1.743 73 C CB -1.357 26.343 27.740 -0.066 0.000 2.044 73 C HN 0.697 nan 8.230 nan 0.000 0.464 74 A N 0.811 123.620 122.820 -0.018 0.000 1.908 74 A HA 0.003 4.320 4.320 -0.005 0.000 0.218 74 A C 2.406 180.064 177.584 0.124 0.000 1.181 74 A CA 2.240 54.262 52.037 -0.025 0.000 0.627 74 A CB -1.246 17.651 19.000 -0.171 0.000 0.818 74 A HN 0.597 nan 8.150 nan 0.000 0.445 75 G N -1.531 107.370 108.800 0.169 0.000 2.422 75 G HA2 -0.089 3.867 3.960 -0.005 0.000 0.218 75 G HA3 -0.089 3.867 3.960 -0.005 0.000 0.218 75 G C 1.511 176.360 174.900 -0.085 0.000 1.140 75 G CA 1.532 46.666 45.100 0.056 0.000 0.775 75 G HN 0.439 nan 8.290 nan 0.000 0.545 76 T N 0.834 115.281 114.554 -0.178 0.000 2.867 76 T HA -0.059 4.288 4.350 -0.005 0.000 0.268 76 T C 2.566 177.092 174.700 -0.289 0.000 1.057 76 T CA 1.008 62.924 62.100 -0.307 0.000 1.136 76 T CB -0.077 68.555 68.868 -0.393 0.000 0.874 76 T HN 0.081 nan 8.240 nan 0.000 0.466 77 V N 0.696 120.510 119.914 -0.167 0.000 2.261 77 V HA 0.041 4.157 4.120 -0.005 0.000 0.246 77 V C 2.302 178.331 176.094 -0.109 0.000 1.047 77 V CA 2.015 64.240 62.300 -0.125 0.000 1.015 77 V CB -0.615 31.160 31.823 -0.081 0.000 0.642 77 V HN 0.612 nan 8.190 nan 0.000 0.446 78 G N -0.770 107.996 108.800 -0.056 0.000 4.517 78 G HA2 0.160 4.117 3.960 -0.005 0.000 0.258 78 G HA3 0.160 4.117 3.960 -0.005 0.000 0.258 78 G C 0.263 175.183 174.900 0.032 0.000 1.038 78 G CA 0.577 45.658 45.100 -0.031 0.000 0.810 78 G HN 0.540 nan 8.290 nan 0.000 0.383 79 S N 0.582 116.298 115.700 0.026 0.000 2.584 79 S HA 0.254 4.721 4.470 -0.005 0.000 0.270 79 S C 1.867 176.373 174.600 -0.156 0.000 1.346 79 S CA 0.027 58.165 58.200 -0.104 0.000 1.018 79 S CB 1.707 64.742 63.200 -0.274 0.000 0.899 79 S HN 0.438 nan 8.310 nan 0.000 0.542 80 R N 1.275 121.668 120.500 -0.179 0.000 2.081 80 R HA -0.105 4.231 4.340 -0.005 0.000 0.235 80 R C 1.228 177.372 176.300 -0.260 0.000 1.131 80 R CA 2.116 58.113 56.100 -0.171 0.000 0.960 80 R CB -1.821 28.405 30.300 -0.124 0.000 0.856 80 R HN 0.698 nan 8.270 nan 0.000 0.436 81 T N -0.027 114.267 114.554 -0.433 0.000 2.983 81 T HA 0.062 4.409 4.350 -0.005 0.000 0.250 81 T C 0.812 175.054 174.700 -0.764 0.000 1.037 81 T CA 0.966 62.642 62.100 -0.706 0.000 1.142 81 T CB -0.114 68.080 68.868 -1.122 0.000 0.876 81 T HN 0.329 nan 8.240 nan 0.000 0.455 82 Y N 1.100 121.266 120.300 -0.224 0.000 2.467 82 Y HA 0.535 5.081 4.550 -0.006 0.000 0.250 82 Y C 1.349 177.058 175.900 -0.318 0.000 1.155 82 Y CA -1.197 56.743 58.100 -0.266 0.000 1.249 82 Y CB 0.192 38.475 38.460 -0.295 0.000 1.146 82 Y HN 0.133 nan 8.280 nan 0.000 0.524 83 G N -0.471 108.199 108.800 -0.218 0.000 2.410 83 G HA2 0.416 4.373 3.960 -0.005 0.000 0.330 83 G HA3 0.416 4.373 3.960 -0.005 0.000 0.330 83 G C 0.520 175.239 174.900 -0.301 0.000 1.142 83 G CA -0.398 44.560 45.100 -0.237 0.000 0.902 83 G HN 0.000 nan 8.290 nan 0.000 0.491 84 V N 1.240 120.970 119.914 -0.306 0.000 2.346 84 V HA 0.097 4.214 4.120 -0.005 0.000 0.244 84 V C 1.911 177.914 176.094 -0.152 0.000 1.037 84 V CA 1.958 64.093 62.300 -0.275 0.000 1.029 84 V CB -0.326 31.363 31.823 -0.224 0.000 0.663 84 V HN 0.816 nan 8.190 nan 0.000 0.454 85 A N -0.313 122.441 122.820 -0.109 0.000 2.801 85 A HA 0.390 4.706 4.320 -0.005 0.000 0.344 85 A C 0.953 178.495 177.584 -0.071 0.000 1.322 85 A CA -0.436 51.579 52.037 -0.037 0.000 0.913 85 A CB 0.069 19.082 19.000 0.022 0.000 1.140 85 A HN 0.371 nan 8.150 nan 0.000 0.487 86 K N 0.455 120.781 120.400 -0.124 0.000 2.442 86 K HA -0.046 4.271 4.320 -0.005 0.000 0.198 86 K C 0.823 177.393 176.600 -0.050 0.000 1.042 86 K CA 1.022 57.242 56.287 -0.113 0.000 0.958 86 K CB 0.128 32.524 32.500 -0.173 0.000 0.766 86 K HN 0.541 nan 8.250 nan 0.000 0.474 87 K N 0.001 120.385 120.400 -0.027 0.000 2.447 87 K HA 0.068 4.385 4.320 -0.005 0.000 0.205 87 K C 0.172 176.751 176.600 -0.036 0.000 1.059 87 K CA -0.084 56.193 56.287 -0.017 0.000 1.065 87 K CB 1.215 33.720 32.500 0.007 0.000 0.885 87 K HN -0.077 nan 8.250 nan 0.000 0.545 88 T N 0.896 115.419 114.554 -0.051 0.000 2.860 88 T HA 0.014 4.361 4.350 -0.005 0.000 0.299 88 T C -0.241 174.363 174.700 -0.160 0.000 1.045 88 T CA -0.080 61.967 62.100 -0.089 0.000 1.071 88 T CB 0.841 69.658 68.868 -0.086 0.000 0.985 88 T HN 0.016 nan 8.240 nan 0.000 0.537 89 Q N 2.508 122.165 119.800 -0.239 0.000 2.267 89 Q HA 0.503 4.840 4.340 -0.005 0.000 0.255 89 Q C -1.320 174.252 176.000 -0.713 0.000 0.923 89 Q CA -0.033 55.500 55.803 -0.449 0.000 0.925 89 Q CB 0.532 29.002 28.738 -0.447 0.000 1.195 89 Q HN 0.581 nan 8.270 nan 0.000 0.417 90 L N 4.591 125.343 121.223 -0.784 0.000 2.313 90 L HA 0.554 4.891 4.340 -0.005 0.000 0.283 90 L C -1.034 175.288 176.870 -0.912 0.000 1.013 90 L CA -0.657 53.750 54.840 -0.723 0.000 0.816 90 L CB 0.895 42.644 42.059 -0.516 0.000 1.236 90 L HN 0.596 nan 8.230 nan 0.000 0.419 91 F N 0.834 120.578 119.950 -0.343 0.000 2.477 91 F HA 0.573 5.096 4.527 -0.007 0.000 0.335 91 F C 0.776 176.495 175.800 -0.135 0.000 1.130 91 F CA -1.068 56.740 58.000 -0.320 0.000 0.948 91 F CB 1.879 40.475 39.000 -0.672 0.000 1.154 91 F HN 0.374 nan 8.300 nan 0.000 0.439 92 G N 2.055 110.916 108.800 0.101 0.000 2.325 92 G HA2 0.540 4.497 3.960 -0.005 0.000 0.298 92 G HA3 0.540 4.497 3.960 -0.005 0.000 0.298 92 G C -1.369 173.612 174.900 0.136 0.000 1.134 92 G CA -0.531 44.609 45.100 0.067 0.000 0.876 92 G HN 0.461 nan 8.290 nan 0.000 0.452 93 V N 3.057 123.069 119.914 0.163 0.000 2.380 93 V HA 0.289 4.406 4.120 -0.005 0.000 0.286 93 V C 0.242 176.418 176.094 0.137 0.000 1.015 93 V CA -0.990 61.400 62.300 0.150 0.000 0.834 93 V CB 1.423 33.406 31.823 0.266 0.000 1.009 93 V HN 0.784 nan 8.190 nan 0.000 0.428 94 K N 3.628 124.093 120.400 0.107 0.000 2.171 94 K HA 0.256 4.573 4.320 -0.005 0.000 0.274 94 K C 0.893 177.713 176.600 0.367 0.000 1.110 94 K CA -0.147 56.234 56.287 0.158 0.000 0.952 94 K CB 0.834 33.391 32.500 0.095 0.000 1.309 94 K HN 0.692 nan 8.250 nan 0.000 0.414 95 V N 2.251 122.349 119.914 0.306 0.000 3.471 95 V HA 0.221 4.337 4.120 -0.005 0.000 0.258 95 V C 0.364 176.666 176.094 0.346 0.000 1.192 95 V CA 0.010 62.491 62.300 0.303 0.000 1.116 95 V CB -0.315 31.566 31.823 0.095 0.000 0.792 95 V HN 0.407 nan 8.190 nan 0.000 0.459 96 L N 2.480 123.804 121.223 0.168 0.000 2.329 96 L HA 0.561 4.898 4.340 -0.005 0.000 0.279 96 L C -0.165 176.480 176.870 -0.376 0.000 1.014 96 L CA -0.843 53.980 54.840 -0.029 0.000 0.814 96 L CB 1.657 43.679 42.059 -0.061 0.000 1.257 96 L HN 0.302 nan 8.230 nan 0.000 0.424 97 D N -0.000 120.022 120.400 -0.629 0.000 2.414 97 D HA -0.012 4.625 4.640 -0.005 0.000 0.259 97 D C 0.340 176.381 176.300 -0.432 0.000 1.269 97 D CA -0.435 53.016 54.000 -0.915 0.000 1.028 97 D CB 0.604 40.947 40.800 -0.762 0.000 1.093 97 D HN 0.366 nan 8.370 nan 0.000 0.545 98 D N -1.172 119.023 120.400 -0.341 0.000 2.378 98 D HA -0.082 4.555 4.640 -0.005 0.000 0.222 98 D C 0.565 176.792 176.300 -0.121 0.000 0.980 98 D CA 0.437 54.324 54.000 -0.188 0.000 0.907 98 D CB -0.196 40.531 40.800 -0.122 0.000 0.899 98 D HN 0.304 nan 8.370 nan 0.000 0.527 99 N N -0.234 118.388 118.700 -0.130 0.000 2.336 99 N HA 0.051 4.788 4.740 -0.005 0.000 0.189 99 N C 1.326 176.774 175.510 -0.103 0.000 1.113 99 N CA 0.645 53.642 53.050 -0.087 0.000 0.858 99 N CB 0.970 39.418 38.487 -0.065 0.000 0.970 99 N HN 0.189 nan 8.380 nan 0.000 0.471 100 G N 0.241 108.955 108.800 -0.143 0.000 2.148 100 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.254 100 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.254 100 G C -0.067 174.747 174.900 -0.144 0.000 0.981 100 G CA 0.455 45.453 45.100 -0.170 0.000 0.670 100 G HN 0.339 nan 8.290 nan 0.000 0.528 101 S N -0.531 115.097 115.700 -0.121 0.000 2.608 101 S HA 0.831 5.298 4.470 -0.005 0.000 0.291 101 S C 0.386 174.966 174.600 -0.033 0.000 1.146 101 S CA 0.047 58.199 58.200 -0.079 0.000 1.043 101 S CB 2.116 65.279 63.200 -0.062 0.000 1.037 101 S HN 1.639 nan 8.310 nan 0.000 0.520 102 G N 1.068 109.870 108.800 0.003 0.000 2.768 102 G HA2 0.411 4.368 3.960 -0.005 0.000 0.297 102 G HA3 0.411 4.368 3.960 -0.005 0.000 0.297 102 G C -1.459 173.453 174.900 0.020 0.000 1.430 102 G CA -0.744 44.409 45.100 0.089 0.000 1.030 102 G HN 0.439 nan 8.290 nan 0.000 0.553 103 Q N 0.742 120.559 119.800 0.028 0.000 2.386 103 Q HA 0.035 4.372 4.340 -0.005 0.000 0.282 103 Q C 0.576 176.611 176.000 0.059 0.000 1.050 103 Q CA -0.162 55.636 55.803 -0.008 0.000 0.918 103 Q CB 0.854 29.587 28.738 -0.009 0.000 1.266 103 Q HN 0.629 nan 8.270 nan 0.000 0.423 104 Y N 1.031 121.301 120.300 -0.051 0.000 2.224 104 Y HA -0.222 4.325 4.550 -0.005 0.000 0.289 104 Y C 2.447 178.290 175.900 -0.095 0.000 1.146 104 Y CA 1.523 59.583 58.100 -0.067 0.000 1.182 104 Y CB -0.525 37.900 38.460 -0.058 0.000 0.983 104 Y HN 0.654 nan 8.280 nan 0.000 0.524 105 S N -1.914 113.825 115.700 0.064 0.000 2.402 105 S HA -0.159 4.307 4.470 -0.005 0.000 0.229 105 S C 1.996 176.514 174.600 -0.137 0.000 1.021 105 S CA 1.577 59.755 58.200 -0.037 0.000 0.974 105 S CB -0.953 62.227 63.200 -0.034 0.000 0.800 105 S HN 0.378 nan 8.310 nan 0.000 0.484 106 T N 2.771 117.214 114.554 -0.186 0.000 2.777 106 T HA 0.150 4.497 4.350 -0.005 0.000 0.266 106 T C 1.722 176.166 174.700 -0.426 0.000 1.040 106 T CA 1.311 63.152 62.100 -0.432 0.000 1.141 106 T CB -0.474 68.166 68.868 -0.380 0.000 0.868 106 T HN 0.367 nan 8.240 nan 0.000 0.444 107 I N 0.478 120.950 120.570 -0.163 0.000 2.208 107 I HA -0.151 4.015 4.170 -0.005 0.000 0.245 107 I C 2.200 178.252 176.117 -0.109 0.000 1.097 107 I CA 1.280 62.532 61.300 -0.080 0.000 1.363 107 I CB -0.343 37.693 38.000 0.061 0.000 1.051 107 I HN 0.210 nan 8.210 nan 0.000 0.413 108 I N 0.541 121.040 120.570 -0.119 0.000 2.179 108 I HA -0.308 3.858 4.170 -0.005 0.000 0.242 108 I C 2.780 178.837 176.117 -0.100 0.000 1.088 108 I CA 1.477 62.709 61.300 -0.112 0.000 1.357 108 I CB -0.434 37.499 38.000 -0.112 0.000 1.051 108 I HN 0.185 nan 8.210 nan 0.000 0.409 109 A N 0.760 123.485 122.820 -0.158 0.000 1.883 109 A HA -0.197 4.120 4.320 -0.005 0.000 0.217 109 A C 2.440 180.030 177.584 0.009 0.000 1.186 109 A CA 2.069 54.040 52.037 -0.109 0.000 0.624 109 A CB -1.616 17.246 19.000 -0.230 0.000 0.822 109 A HN 0.486 nan 8.150 nan 0.000 0.444 110 G N -0.835 107.902 108.800 -0.106 0.000 2.469 110 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.219 110 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.219 110 G C 1.640 176.640 174.900 0.166 0.000 1.150 110 G CA 1.313 46.507 45.100 0.158 0.000 0.763 110 G HN 0.485 nan 8.290 nan 0.000 0.561 111 M N 0.240 119.869 119.600 0.048 0.000 2.156 111 M HA 0.003 4.480 4.480 -0.005 0.000 0.264 111 M C 1.970 178.263 176.300 -0.011 0.000 1.067 111 M CA 1.081 56.385 55.300 0.005 0.000 1.131 111 M CB -0.222 32.360 32.600 -0.030 0.000 1.368 111 M HN 0.072 nan 8.290 nan 0.000 0.416 112 D N 0.123 120.529 120.400 0.010 0.000 2.178 112 D HA -0.133 4.504 4.640 -0.005 0.000 0.202 112 D C 1.653 177.960 176.300 0.012 0.000 0.974 112 D CA 1.045 55.043 54.000 -0.002 0.000 0.841 112 D CB -0.245 40.558 40.800 0.005 0.000 0.953 112 D HN 0.274 nan 8.370 nan 0.000 0.478 113 F N 1.737 121.669 119.950 -0.031 0.000 2.075 113 F HA -0.238 4.288 4.527 -0.002 0.000 0.297 113 F C 2.172 177.899 175.800 -0.123 0.000 1.113 113 F CA 1.162 59.146 58.000 -0.027 0.000 1.218 113 F CB -0.392 38.647 39.000 0.065 0.000 0.984 113 F HN -0.230 nan 8.300 nan 0.000 0.472 114 V N 1.079 120.860 119.914 -0.222 0.000 2.332 114 V HA -0.353 3.763 4.120 -0.005 0.000 0.248 114 V C 2.834 178.598 176.094 -0.549 0.000 1.055 114 V CA 1.907 63.821 62.300 -0.644 0.000 1.038 114 V CB -1.817 29.600 31.823 -0.677 0.000 0.651 114 V HN 0.544 nan 8.190 nan 0.000 0.450 115 A N -0.777 121.853 122.820 -0.317 0.000 1.948 115 A HA -0.275 4.042 4.320 -0.005 0.000 0.220 115 A C 2.548 179.995 177.584 -0.227 0.000 1.177 115 A CA 2.555 54.458 52.037 -0.223 0.000 0.636 115 A CB -0.651 18.267 19.000 -0.136 0.000 0.815 115 A HN 0.510 nan 8.150 nan 0.000 0.449 116 S N -1.023 114.510 115.700 -0.277 0.000 2.371 116 S HA -0.114 4.352 4.470 -0.005 0.000 0.221 116 S C 1.807 176.198 174.600 -0.349 0.000 1.036 116 S CA 1.280 59.324 58.200 -0.261 0.000 0.965 116 S CB -0.366 62.699 63.200 -0.226 0.000 0.845 116 S HN 0.613 nan 8.310 nan 0.000 0.475 117 D N 1.532 121.569 120.400 -0.605 0.000 2.178 117 D HA -0.167 4.470 4.640 -0.005 0.000 0.201 117 D C 2.019 178.146 176.300 -0.288 0.000 0.980 117 D CA 1.510 55.138 54.000 -0.620 0.000 0.842 117 D CB -0.221 39.862 40.800 -1.195 0.000 0.948 117 D HN 0.667 nan 8.370 nan 0.000 0.472 118 K N 0.064 120.334 120.400 -0.218 0.000 2.173 118 K HA -0.231 4.085 4.320 -0.005 0.000 0.207 118 K C 1.432 177.991 176.600 -0.068 0.000 1.046 118 K CA 1.802 58.068 56.287 -0.036 0.000 0.929 118 K CB -0.595 31.900 32.500 -0.008 0.000 0.720 118 K HN 0.197 nan 8.250 nan 0.000 0.453 119 N N 0.602 119.236 118.700 -0.110 0.000 2.520 119 N HA -0.077 4.660 4.740 -0.005 0.000 0.185 119 N C 0.545 176.004 175.510 -0.084 0.000 1.068 119 N CA 1.136 54.135 53.050 -0.086 0.000 0.911 119 N CB -0.056 38.379 38.487 -0.087 0.000 0.961 119 N HN 0.437 nan 8.380 nan 0.000 0.446 120 N N -0.390 118.242 118.700 -0.114 0.000 2.236 120 N HA 0.118 4.855 4.740 -0.005 0.000 0.196 120 N C -0.525 174.916 175.510 -0.116 0.000 1.114 120 N CA -0.127 52.859 53.050 -0.107 0.000 0.859 120 N CB 0.525 38.938 38.487 -0.124 0.000 0.982 120 N HN -0.010 nan 8.380 nan 0.000 0.493 121 R N 0.668 121.097 120.500 -0.118 0.000 2.732 121 R HA 0.306 4.643 4.340 -0.005 0.000 0.278 121 R C -0.674 175.626 176.300 0.000 0.000 0.976 121 R CA -0.580 55.457 56.100 -0.105 0.000 0.963 121 R CB 0.496 30.655 30.300 -0.236 0.000 1.150 121 R HN 0.023 nan 8.270 nan 0.000 0.478 122 N N 1.219 119.949 118.700 0.049 0.000 2.469 122 N HA 0.158 4.894 4.740 -0.005 0.000 0.239 122 N C -0.708 174.850 175.510 0.080 0.000 1.053 122 N CA 0.051 53.134 53.050 0.054 0.000 0.937 122 N CB 0.605 39.118 38.487 0.043 0.000 1.163 122 N HN 0.433 nan 8.380 nan 0.000 0.509 123 c N 3.219 121.858 118.600 0.065 0.000 3.471 123 c HA 0.205 4.772 4.570 -0.005 0.000 0.191 123 c C -0.874 173.239 174.090 0.037 0.000 1.480 123 c CA -0.981 55.389 56.329 0.069 0.000 1.281 123 c CB 0.746 43.324 42.510 0.112 0.000 1.898 123 c HN 0.540 nan 8.230 nan 0.000 0.533 124 P HA -0.139 nan 4.420 nan 0.000 0.221 124 P C 1.163 178.462 177.300 -0.000 0.000 1.145 124 P CA 1.498 64.602 63.100 0.007 0.000 0.795 124 P CB 0.283 31.983 31.700 0.001 0.000 0.775 125 K N -0.721 119.679 120.400 -0.001 0.000 2.367 125 K HA 0.341 4.658 4.320 -0.005 0.000 0.194 125 K C 1.277 177.874 176.600 -0.006 0.000 1.027 125 K CA 0.494 56.772 56.287 -0.014 0.000 1.075 125 K CB 0.456 32.940 32.500 -0.027 0.000 0.845 125 K HN 0.271 nan 8.250 nan 0.000 0.529 126 G N -0.006 108.803 108.800 0.016 0.000 2.357 126 G HA2 -0.029 3.928 3.960 -0.005 0.000 0.643 126 G HA3 -0.029 3.928 3.960 -0.005 0.000 0.643 126 G C -1.603 173.334 174.900 0.061 0.000 1.358 126 G CA -0.951 44.166 45.100 0.028 0.000 0.986 126 G HN -0.125 nan 8.290 nan 0.000 0.620 127 V N -0.209 119.753 119.914 0.081 0.000 2.588 127 V HA 0.760 4.877 4.120 -0.005 0.000 0.304 127 V C 0.161 176.334 176.094 0.133 0.000 1.042 127 V CA -0.787 61.600 62.300 0.145 0.000 0.877 127 V CB 1.635 33.568 31.823 0.184 0.000 0.996 127 V HN 0.977 nan 8.190 nan 0.000 0.425 128 V N 2.814 122.830 119.914 0.171 0.000 2.769 128 V HA 0.924 5.041 4.120 -0.005 0.000 0.312 128 V C 0.122 176.345 176.094 0.214 0.000 1.061 128 V CA -0.545 61.842 62.300 0.144 0.000 0.931 128 V CB 2.008 33.889 31.823 0.097 0.000 1.010 128 V HN 1.048 nan 8.190 nan 0.000 0.433 129 A N 2.162 125.073 122.820 0.152 0.000 2.355 129 A HA 0.796 5.113 4.320 -0.005 0.000 0.317 129 A C -0.410 177.242 177.584 0.114 0.000 1.094 129 A CA -0.513 51.626 52.037 0.169 0.000 0.764 129 A CB 1.834 20.898 19.000 0.106 0.000 1.230 129 A HN 0.730 nan 8.150 nan 0.000 0.448 130 S N 1.497 117.269 115.700 0.119 0.000 2.474 130 S HA 0.583 5.050 4.470 -0.005 0.000 0.321 130 S C -1.265 173.390 174.600 0.092 0.000 1.080 130 S CA -0.428 57.824 58.200 0.087 0.000 1.106 130 S CB -0.239 62.999 63.200 0.063 0.000 0.984 130 S HN 0.494 nan 8.310 nan 0.000 0.464 131 L N 4.830 126.102 121.223 0.082 0.000 2.337 131 L HA 0.443 4.780 4.340 -0.005 0.000 0.269 131 L C 0.381 177.307 176.870 0.093 0.000 1.018 131 L CA 0.161 55.051 54.840 0.084 0.000 0.876 131 L CB 1.169 43.267 42.059 0.064 0.000 1.236 131 L HN 0.534 nan 8.230 nan 0.000 0.436 132 S N 4.375 120.149 115.700 0.124 0.000 3.208 132 S HA 0.645 5.112 4.470 -0.005 0.000 0.195 132 S C -0.360 174.337 174.600 0.161 0.000 1.394 132 S CA -0.409 57.889 58.200 0.163 0.000 1.127 132 S CB -0.533 62.795 63.200 0.212 0.000 1.282 132 S HN 0.406 nan 8.310 nan 0.000 0.513 133 L N -1.926 119.356 121.223 0.099 0.000 2.671 133 L HA 1.086 5.423 4.340 -0.005 0.000 0.259 133 L C -0.362 176.558 176.870 0.083 0.000 1.021 133 L CA -0.841 54.040 54.840 0.069 0.000 0.871 133 L CB 0.948 43.047 42.059 0.068 0.000 1.472 133 L HN 0.139 nan 8.230 nan 0.000 0.410 134 G N -1.835 107.021 108.800 0.095 0.000 2.547 134 G HA2 0.735 4.692 3.960 -0.005 0.000 0.291 134 G HA3 0.735 4.692 3.960 -0.005 0.000 0.291 134 G C -1.242 173.778 174.900 0.201 0.000 1.471 134 G CA 0.035 45.234 45.100 0.165 0.000 0.798 134 G HN 1.147 nan 8.290 nan 0.000 0.504 135 G N -1.347 107.660 108.800 0.346 0.000 2.947 135 G HA2 0.808 4.764 3.960 -0.005 0.000 0.293 135 G HA3 0.808 4.764 3.960 -0.005 0.000 0.293 135 G C 0.345 175.500 174.900 0.426 0.000 1.243 135 G CA 0.346 45.620 45.100 0.291 0.000 0.802 135 G HN 1.444 nan 8.290 nan 0.000 0.560 136 G N -1.503 107.463 108.800 0.276 0.000 2.664 136 G HA2 0.379 4.336 3.960 -0.005 0.000 0.242 136 G HA3 0.379 4.336 3.960 -0.005 0.000 0.242 136 G C -0.274 174.742 174.900 0.192 0.000 1.225 136 G CA -0.164 45.018 45.100 0.137 0.000 0.849 136 G HN 0.710 nan 8.290 nan 0.000 0.581 137 Y N 0.562 120.836 120.300 -0.043 0.000 2.810 137 Y HA 0.287 4.833 4.550 -0.005 0.000 0.332 137 Y C 0.639 176.545 175.900 0.009 0.000 1.243 137 Y CA 0.999 59.081 58.100 -0.029 0.000 1.537 137 Y CB 0.513 38.926 38.460 -0.079 0.000 1.265 137 Y HN 0.493 nan 8.280 nan 0.000 0.572 138 S N 3.707 118.903 115.700 -0.840 0.000 2.668 138 S HA 0.284 4.751 4.470 -0.005 0.000 0.277 138 S C 0.450 174.533 174.600 -0.862 0.000 1.170 138 S CA -0.224 57.600 58.200 -0.626 0.000 0.994 138 S CB 0.756 63.669 63.200 -0.478 0.000 1.051 138 S HN 0.899 nan 8.310 nan 0.000 0.484 139 S N 3.802 119.149 115.700 -0.589 0.000 2.399 139 S HA -0.083 4.384 4.470 -0.005 0.000 0.231 139 S C 1.761 176.210 174.600 -0.251 0.000 1.022 139 S CA 1.509 59.505 58.200 -0.339 0.000 0.983 139 S CB -0.647 62.534 63.200 -0.031 0.000 0.803 139 S HN 0.629 nan 8.310 nan 0.000 0.480 140 S N 1.561 117.122 115.700 -0.232 0.000 2.356 140 S HA -0.031 4.436 4.470 -0.005 0.000 0.223 140 S C 1.967 176.413 174.600 -0.257 0.000 1.032 140 S CA 1.295 59.378 58.200 -0.195 0.000 1.005 140 S CB -0.623 62.480 63.200 -0.162 0.000 0.867 140 S HN 0.439 nan 8.310 nan 0.000 0.449 141 V N 2.770 122.444 119.914 -0.400 0.000 2.358 141 V HA -0.149 3.968 4.120 -0.005 0.000 0.246 141 V C 2.107 178.021 176.094 -0.300 0.000 1.047 141 V CA 1.579 63.616 62.300 -0.438 0.000 1.035 141 V CB -0.848 30.503 31.823 -0.786 0.000 0.658 141 V HN 0.380 nan 8.190 nan 0.000 0.452 142 N N -0.065 118.447 118.700 -0.313 0.000 2.120 142 N HA -0.146 4.591 4.740 -0.005 0.000 0.188 142 N C 2.122 177.554 175.510 -0.131 0.000 1.024 142 N CA 1.737 54.666 53.050 -0.202 0.000 0.852 142 N CB -0.530 37.838 38.487 -0.198 0.000 1.003 142 N HN 0.389 nan 8.380 nan 0.000 0.424 143 S N -0.100 115.520 115.700 -0.134 0.000 2.382 143 S HA 0.004 4.471 4.470 -0.005 0.000 0.228 143 S C 1.880 176.431 174.600 -0.081 0.000 1.027 143 S CA 1.157 59.305 58.200 -0.087 0.000 0.991 143 S CB -0.218 62.935 63.200 -0.079 0.000 0.823 143 S HN 0.411 nan 8.310 nan 0.000 0.469 144 A N 1.109 123.867 122.820 -0.104 0.000 1.898 144 A HA 0.266 4.583 4.320 -0.005 0.000 0.216 144 A C 2.417 179.957 177.584 -0.074 0.000 1.181 144 A CA 1.651 53.635 52.037 -0.088 0.000 0.620 144 A CB -1.245 17.692 19.000 -0.104 0.000 0.819 144 A HN 0.681 nan 8.150 nan 0.000 0.442 145 A N -0.055 122.717 122.820 -0.080 0.000 1.902 145 A HA 0.175 4.491 4.320 -0.005 0.000 0.217 145 A C 2.484 180.042 177.584 -0.042 0.000 1.181 145 A CA 1.995 53.998 52.037 -0.056 0.000 0.623 145 A CB -0.963 18.004 19.000 -0.055 0.000 0.818 145 A HN 1.018 nan 8.150 nan 0.000 0.443 146 A N -0.053 122.741 122.820 -0.044 0.000 1.902 146 A HA -0.171 4.146 4.320 -0.005 0.000 0.217 146 A C 2.245 179.810 177.584 -0.031 0.000 1.181 146 A CA 1.515 53.534 52.037 -0.030 0.000 0.623 146 A CB -0.465 18.518 19.000 -0.027 0.000 0.818 146 A HN 0.566 nan 8.150 nan 0.000 0.443 147 R N -1.178 119.298 120.500 -0.040 0.000 2.073 147 R HA -0.115 4.222 4.340 -0.005 0.000 0.234 147 R C 2.130 178.403 176.300 -0.045 0.000 1.134 147 R CA 1.407 57.483 56.100 -0.041 0.000 0.952 147 R CB -0.677 29.596 30.300 -0.046 0.000 0.850 147 R HN 0.475 nan 8.270 nan 0.000 0.433 148 L N 1.513 122.705 121.223 -0.051 0.000 1.989 148 L HA -0.246 4.090 4.340 -0.005 0.000 0.211 148 L C 2.477 179.321 176.870 -0.044 0.000 1.071 148 L CA 1.956 56.760 54.840 -0.060 0.000 0.749 148 L CB -0.696 41.325 42.059 -0.064 0.000 0.890 148 L HN 0.090 nan 8.230 nan 0.000 0.431 149 Q N -0.779 119.004 119.800 -0.028 0.000 2.061 149 Q HA -0.230 4.107 4.340 -0.005 0.000 0.204 149 Q C 2.500 178.491 176.000 -0.015 0.000 0.984 149 Q CA 2.432 58.227 55.803 -0.013 0.000 0.846 149 Q CB -0.769 27.966 28.738 -0.005 0.000 0.902 149 Q HN 0.584 nan 8.270 nan 0.000 0.421 150 S N -0.564 115.125 115.700 -0.019 0.000 2.387 150 S HA -0.198 4.269 4.470 -0.005 0.000 0.230 150 S C 1.846 176.433 174.600 -0.023 0.000 1.035 150 S CA 1.763 59.952 58.200 -0.018 0.000 1.014 150 S CB -0.693 62.495 63.200 -0.020 0.000 0.836 150 S HN 0.690 nan 8.310 nan 0.000 0.466 151 S N -0.196 115.484 115.700 -0.034 0.000 2.547 151 S HA 0.254 4.721 4.470 -0.005 0.000 0.235 151 S C 1.372 175.952 174.600 -0.034 0.000 0.980 151 S CA 1.053 59.228 58.200 -0.041 0.000 0.941 151 S CB -0.483 62.680 63.200 -0.063 0.000 0.763 151 S HN 1.425 nan 8.310 nan 0.000 0.532 152 G N -0.521 108.265 108.800 -0.022 0.000 2.141 152 G HA2 -0.120 3.837 3.960 -0.005 0.000 0.164 152 G HA3 -0.120 3.837 3.960 -0.005 0.000 0.164 152 G C -0.290 174.609 174.900 -0.002 0.000 1.009 152 G CA -0.245 44.848 45.100 -0.011 0.000 0.677 152 G HN 0.717 nan 8.290 nan 0.000 0.508 153 V N 1.999 121.910 119.914 -0.005 0.000 2.487 153 V HA 0.636 4.753 4.120 -0.005 0.000 0.298 153 V C 0.694 176.802 176.094 0.024 0.000 1.028 153 V CA -0.974 61.333 62.300 0.012 0.000 0.860 153 V CB 1.811 33.623 31.823 -0.020 0.000 0.991 153 V HN 0.419 nan 8.190 nan 0.000 0.427 154 M N 5.986 125.612 119.600 0.043 0.000 2.292 154 M HA 0.272 4.748 4.480 -0.005 0.000 0.342 154 M C -0.951 175.379 176.300 0.050 0.000 1.538 154 M CA 0.301 55.629 55.300 0.046 0.000 1.163 154 M CB 0.636 33.268 32.600 0.054 0.000 1.823 154 M HN 0.454 nan 8.290 nan 0.000 0.462 155 V N 5.878 125.814 119.914 0.038 0.000 2.350 155 V HA 0.592 4.709 4.120 -0.005 0.000 0.276 155 V C 0.291 176.410 176.094 0.041 0.000 1.028 155 V CA -0.800 61.522 62.300 0.036 0.000 0.860 155 V CB 0.781 32.614 31.823 0.018 0.000 0.990 155 V HN 0.902 nan 8.190 nan 0.000 0.453 156 A N 5.350 128.200 122.820 0.050 0.000 2.303 156 A HA 0.882 5.199 4.320 -0.005 0.000 0.320 156 A C -0.474 177.138 177.584 0.048 0.000 1.192 156 A CA -0.542 51.524 52.037 0.049 0.000 0.821 156 A CB 1.580 20.615 19.000 0.057 0.000 1.188 156 A HN 1.355 nan 8.150 nan 0.000 0.492 157 V N 0.012 119.950 119.914 0.039 0.000 2.823 157 V HA 0.915 5.031 4.120 -0.005 0.000 0.312 157 V C 0.203 176.319 176.094 0.037 0.000 1.072 157 V CA -0.508 61.816 62.300 0.041 0.000 0.937 157 V CB 1.298 33.140 31.823 0.032 0.000 1.013 157 V HN 1.704 nan 8.190 nan 0.000 0.430 158 A N 3.146 125.995 122.820 0.049 0.000 2.450 158 A HA 0.712 5.029 4.320 -0.005 0.000 0.255 158 A C 1.515 179.112 177.584 0.022 0.000 1.096 158 A CA 0.206 52.271 52.037 0.047 0.000 0.778 158 A CB 0.700 19.742 19.000 0.071 0.000 1.031 158 A HN 2.161 nan 8.150 nan 0.000 0.494 159 A N 2.486 125.303 122.820 -0.005 0.000 1.978 159 A HA 0.404 4.721 4.320 -0.005 0.000 0.220 159 A C 1.553 179.100 177.584 -0.061 0.000 1.170 159 A CA 1.888 53.907 52.037 -0.029 0.000 0.636 159 A CB -0.882 18.074 19.000 -0.074 0.000 0.810 159 A HN 2.849 nan 8.150 nan 0.000 0.448 160 G N -2.130 106.635 108.800 -0.057 0.000 2.497 160 G HA2 0.036 3.992 3.960 -0.005 0.000 0.686 160 G HA3 0.036 3.992 3.960 -0.005 0.000 0.686 160 G C -0.675 174.184 174.900 -0.069 0.000 1.288 160 G CA -0.156 44.852 45.100 -0.153 0.000 0.899 160 G HN 0.276 nan 8.290 nan 0.000 0.608 161 N N 0.746 119.403 118.700 -0.072 0.000 2.401 161 N HA 0.156 4.892 4.740 -0.005 0.000 0.264 161 N C 0.736 176.287 175.510 0.069 0.000 1.238 161 N CA -0.348 52.769 53.050 0.112 0.000 0.889 161 N CB 0.374 38.853 38.487 -0.014 0.000 1.196 161 N HN 0.513 nan 8.380 nan 0.000 0.511 162 N N 1.011 119.677 118.700 -0.057 0.000 2.236 162 N HA -0.025 4.712 4.740 -0.005 0.000 0.196 162 N C -0.033 175.518 175.510 0.069 0.000 1.114 162 N CA -0.018 53.014 53.050 -0.029 0.000 0.859 162 N CB 0.227 38.621 38.487 -0.155 0.000 0.982 162 N HN 0.120 nan 8.380 nan 0.000 0.493 163 N N 1.009 119.777 118.700 0.113 0.000 2.705 163 N HA -0.223 4.514 4.740 -0.005 0.000 0.255 163 N C -1.063 174.576 175.510 0.215 0.000 1.008 163 N CA 0.702 53.877 53.050 0.208 0.000 0.742 163 N CB -0.987 37.626 38.487 0.210 0.000 0.906 163 N HN 0.436 nan 8.380 nan 0.000 0.541 164 A N -0.182 122.583 122.820 -0.091 0.000 2.564 164 A HA 0.506 4.823 4.320 -0.005 0.000 0.288 164 A C -1.042 176.087 177.584 -0.757 0.000 1.164 164 A CA -0.506 51.404 52.037 -0.212 0.000 0.712 164 A CB 1.017 20.080 19.000 0.106 0.000 1.303 164 A HN 0.277 nan 8.150 nan 0.000 0.418 165 D N 0.978 121.094 120.400 -0.474 0.000 2.358 165 D HA 0.366 5.003 4.640 -0.005 0.000 0.258 165 D C 1.229 177.503 176.300 -0.043 0.000 1.223 165 D CA 0.661 54.443 54.000 -0.363 0.000 0.886 165 D CB 1.478 42.245 40.800 -0.054 0.000 1.120 165 D HN 0.576 nan 8.370 nan 0.000 0.482 166 A N 5.287 128.086 122.820 -0.035 0.000 2.225 166 A HA -0.182 4.134 4.320 -0.005 0.000 0.215 166 A C 2.072 179.771 177.584 0.191 0.000 1.164 166 A CA 0.843 52.984 52.037 0.173 0.000 0.710 166 A CB -0.396 18.639 19.000 0.059 0.000 0.780 166 A HN 0.783 nan 8.150 nan 0.000 0.473 167 R N 0.004 120.558 120.500 0.089 0.000 2.185 167 R HA -0.173 4.164 4.340 -0.005 0.000 0.247 167 R C 0.617 176.931 176.300 0.023 0.000 1.159 167 R CA 1.972 58.105 56.100 0.054 0.000 0.988 167 R CB -0.773 29.529 30.300 0.004 0.000 0.871 167 R HN 0.588 nan 8.270 nan 0.000 0.458 168 N N -0.896 117.767 118.700 -0.062 0.000 2.268 168 N HA 0.110 4.847 4.740 -0.005 0.000 0.204 168 N C -1.068 174.108 175.510 -0.557 0.000 1.124 168 N CA -0.133 52.733 53.050 -0.306 0.000 0.838 168 N CB 0.340 38.565 38.487 -0.437 0.000 0.994 168 N HN 0.155 nan 8.380 nan 0.000 0.489 169 Y N -0.872 119.516 120.300 0.146 0.000 2.576 169 Y HA 0.563 5.110 4.550 -0.006 0.000 0.346 169 Y C -0.127 175.832 175.900 0.099 0.000 1.018 169 Y CA -1.029 57.144 58.100 0.122 0.000 1.050 169 Y CB 1.984 40.487 38.460 0.071 0.000 1.280 169 Y HN -0.291 nan 8.280 nan 0.000 0.474 170 S N 1.877 117.700 115.700 0.204 0.000 2.540 170 S HA 0.325 4.792 4.470 -0.005 0.000 0.275 170 S C -2.549 172.076 174.600 0.042 0.000 1.123 170 S CA -1.212 56.992 58.200 0.007 0.000 0.907 170 S CB 2.128 65.179 63.200 -0.248 0.000 1.081 170 S HN 0.459 nan 8.310 nan 0.000 0.476 171 P HA 0.178 nan 4.420 nan 0.000 0.255 171 P C 0.892 178.204 177.300 0.019 0.000 1.357 171 P CA 0.032 63.107 63.100 -0.042 0.000 0.839 171 P CB -0.209 31.460 31.700 -0.052 0.000 1.356 172 A N 1.545 124.409 122.820 0.073 0.000 1.948 172 A HA -0.185 4.132 4.320 -0.005 0.000 0.220 172 A C 2.242 179.875 177.584 0.082 0.000 1.177 172 A CA 2.287 54.373 52.037 0.080 0.000 0.636 172 A CB -1.357 17.710 19.000 0.113 0.000 0.815 172 A HN 0.417 nan 8.150 nan 0.000 0.449 173 S N -0.571 115.197 115.700 0.114 0.000 2.593 173 S HA 0.103 4.570 4.470 -0.005 0.000 0.217 173 S C 0.518 175.180 174.600 0.104 0.000 0.966 173 S CA 0.424 58.703 58.200 0.132 0.000 0.914 173 S CB -0.170 63.169 63.200 0.231 0.000 0.776 173 S HN 0.467 nan 8.310 nan 0.000 0.523 174 E N 3.144 123.377 120.200 0.054 0.000 2.220 174 E HA 0.251 4.598 4.350 -0.005 0.000 0.272 174 E C -1.919 174.701 176.600 0.033 0.000 1.099 174 E CA -2.469 53.949 56.400 0.031 0.000 0.907 174 E CB 0.838 30.532 29.700 -0.010 0.000 1.022 174 E HN 0.101 nan 8.360 nan 0.000 0.428 175 P HA -0.131 nan 4.420 nan 0.000 0.220 175 P C 0.693 178.008 177.300 0.025 0.000 1.148 175 P CA 1.358 64.478 63.100 0.033 0.000 0.803 175 P CB 0.215 31.935 31.700 0.033 0.000 0.782 176 S N -1.948 113.764 115.700 0.019 0.000 2.593 176 S HA 0.126 4.593 4.470 -0.005 0.000 0.217 176 S C 0.781 175.391 174.600 0.016 0.000 0.966 176 S CA -0.159 58.050 58.200 0.016 0.000 0.914 176 S CB -1.214 61.992 63.200 0.010 0.000 0.776 176 S HN 0.038 nan 8.310 nan 0.000 0.523 177 V N -2.020 117.904 119.914 0.016 0.000 3.267 177 V HA 0.644 4.761 4.120 -0.005 0.000 0.317 177 V C 0.054 176.162 176.094 0.023 0.000 1.131 177 V CA -1.405 60.906 62.300 0.018 0.000 1.031 177 V CB 0.922 32.752 31.823 0.011 0.000 1.159 177 V HN 0.243 nan 8.190 nan 0.000 0.454 178 c N 1.623 120.240 118.600 0.027 0.000 2.239 178 c HA 0.675 5.242 4.570 -0.005 0.000 0.325 178 c C 0.608 174.707 174.090 0.014 0.000 1.231 178 c CA 0.098 56.444 56.329 0.027 0.000 1.652 178 c CB -0.696 41.839 42.510 0.042 0.000 2.284 178 c HN 1.004 nan 8.230 nan 0.000 0.499 179 T N 5.295 119.847 114.554 -0.003 0.000 2.743 179 T HA 0.416 4.763 4.350 -0.005 0.000 0.293 179 T C -0.225 174.429 174.700 -0.077 0.000 0.945 179 T CA -0.169 61.917 62.100 -0.023 0.000 1.030 179 T CB 0.839 69.698 68.868 -0.015 0.000 0.912 179 T HN 0.500 nan 8.240 nan 0.000 0.483 180 V N 3.462 123.331 119.914 -0.075 0.000 2.384 180 V HA 0.665 4.781 4.120 -0.005 0.000 0.287 180 V C 0.874 176.853 176.094 -0.191 0.000 1.020 180 V CA -0.844 61.387 62.300 -0.115 0.000 0.850 180 V CB 1.498 33.314 31.823 -0.013 0.000 0.987 180 V HN 0.987 nan 8.190 nan 0.000 0.436 181 G N 2.917 111.422 108.800 -0.492 0.000 2.547 181 G HA2 0.701 4.657 3.960 -0.005 0.000 0.291 181 G HA3 0.701 4.657 3.960 -0.005 0.000 0.291 181 G C -0.428 174.469 174.900 -0.005 0.000 1.211 181 G CA -0.172 44.627 45.100 -0.502 0.000 0.950 181 G HN 1.090 nan 8.290 nan 0.000 0.504 182 A N -0.167 122.830 122.820 0.296 0.000 2.350 182 A HA 0.795 5.112 4.320 -0.005 0.000 0.324 182 A C 0.221 177.995 177.584 0.318 0.000 1.118 182 A CA -0.144 52.080 52.037 0.312 0.000 0.783 182 A CB 1.397 20.582 19.000 0.308 0.000 1.236 182 A HN 1.598 nan 8.150 nan 0.000 0.457 183 S N 0.985 116.847 115.700 0.269 0.000 2.638 183 S HA 0.780 5.247 4.470 -0.005 0.000 0.302 183 S C -0.703 174.045 174.600 0.247 0.000 1.096 183 S CA -0.469 57.832 58.200 0.167 0.000 0.953 183 S CB 1.613 64.902 63.200 0.148 0.000 1.107 183 S HN 0.856 nan 8.310 nan 0.000 0.503 184 D N -0.693 119.756 120.400 0.081 0.000 2.569 184 D HA 0.308 4.945 4.640 -0.005 0.000 0.266 184 D C 1.077 176.998 176.300 -0.632 0.000 1.164 184 D CA -1.052 52.899 54.000 -0.082 0.000 1.071 184 D CB 0.538 41.294 40.800 -0.073 0.000 1.183 184 D HN 0.686 nan 8.370 nan 0.000 0.613 185 R N -1.230 118.459 120.500 -1.350 0.000 2.280 185 R HA -0.021 4.316 4.340 -0.005 0.000 0.207 185 R C 0.371 176.041 176.300 -1.050 0.000 1.043 185 R CA 0.879 55.890 56.100 -1.814 0.000 1.006 185 R CB -0.625 28.438 30.300 -2.061 0.000 0.885 185 R HN 0.371 nan 8.270 nan 0.000 0.467 186 Y N 1.271 121.333 120.300 -0.396 0.000 2.571 186 Y HA 0.221 4.768 4.550 -0.005 0.000 0.275 186 Y C -0.230 175.570 175.900 -0.165 0.000 1.179 186 Y CA -0.710 57.254 58.100 -0.226 0.000 1.242 186 Y CB 0.283 38.633 38.460 -0.183 0.000 1.126 186 Y HN 0.070 nan 8.280 nan 0.000 0.524 187 D N 0.250 120.596 120.400 -0.090 0.000 2.945 187 D HA -0.218 4.419 4.640 -0.005 0.000 0.225 187 D C -0.151 176.108 176.300 -0.068 0.000 1.158 187 D CA 0.606 54.573 54.000 -0.054 0.000 0.805 187 D CB -0.908 39.868 40.800 -0.041 0.000 1.098 187 D HN 0.427 nan 8.370 nan 0.000 0.426 188 R N 0.413 120.879 120.500 -0.058 0.000 2.410 188 R HA 0.380 4.717 4.340 -0.005 0.000 0.288 188 R C 0.875 177.103 176.300 -0.119 0.000 1.051 188 R CA -0.763 55.286 56.100 -0.085 0.000 1.021 188 R CB 1.263 31.528 30.300 -0.058 0.000 1.032 188 R HN 0.055 nan 8.270 nan 0.000 0.481 189 R N 1.524 121.921 120.500 -0.172 0.000 2.504 189 R HA -0.032 4.305 4.340 -0.005 0.000 0.291 189 R C -0.528 175.687 176.300 -0.143 0.000 0.974 189 R CA 0.302 56.299 56.100 -0.171 0.000 1.077 189 R CB 0.443 30.651 30.300 -0.153 0.000 0.926 189 R HN 0.575 nan 8.270 nan 0.000 0.407 190 S N 2.389 117.978 115.700 -0.185 0.000 2.558 190 S HA -0.093 4.374 4.470 -0.005 0.000 0.293 190 S C 1.523 175.828 174.600 -0.492 0.000 1.292 190 S CA 0.179 58.103 58.200 -0.460 0.000 1.063 190 S CB 1.145 63.793 63.200 -0.920 0.000 0.831 190 S HN 0.834 nan 8.310 nan 0.000 0.499 191 S N 2.586 118.072 115.700 -0.357 0.000 2.419 191 S HA -0.188 4.279 4.470 -0.005 0.000 0.235 191 S C 1.332 175.877 174.600 -0.091 0.000 1.019 191 S CA 1.428 59.545 58.200 -0.139 0.000 0.982 191 S CB -0.680 62.517 63.200 -0.006 0.000 0.789 191 S HN 0.832 nan 8.310 nan 0.000 0.490 192 F N 1.360 121.367 119.950 0.095 0.000 2.754 192 F HA 0.505 5.029 4.527 -0.006 0.000 0.297 192 F C 0.961 176.820 175.800 0.097 0.000 1.122 192 F CA -0.634 57.415 58.000 0.082 0.000 1.400 192 F CB -0.918 38.116 39.000 0.057 0.000 1.117 192 F HN 0.106 nan 8.300 nan 0.000 0.587 193 S N 1.801 117.390 115.700 -0.185 0.000 2.525 193 S HA 0.068 4.535 4.470 -0.005 0.000 0.285 193 S C 0.259 174.972 174.600 0.188 0.000 1.283 193 S CA -0.409 57.843 58.200 0.086 0.000 1.072 193 S CB -0.485 62.752 63.200 0.062 0.000 0.867 193 S HN 0.500 nan 8.310 nan 0.000 0.492 194 N N 2.371 121.132 118.700 0.103 0.000 2.340 194 N HA 0.327 5.064 4.740 -0.005 0.000 0.236 194 N C -0.584 174.971 175.510 0.074 0.000 1.296 194 N CA 0.342 53.367 53.050 -0.043 0.000 0.896 194 N CB 0.295 38.686 38.487 -0.160 0.000 1.127 194 N HN 0.734 nan 8.380 nan 0.000 0.442 195 Y N -2.479 117.885 120.300 0.106 0.000 2.974 195 Y HA 0.805 5.351 4.550 -0.005 0.000 0.310 195 Y C -0.062 175.902 175.900 0.107 0.000 1.551 195 Y CA -0.973 57.208 58.100 0.134 0.000 1.084 195 Y CB 0.672 39.243 38.460 0.186 0.000 1.446 195 Y HN 0.706 nan 8.280 nan 0.000 0.472 196 G N -0.318 108.708 108.800 0.377 0.000 2.428 196 G HA2 0.229 4.186 3.960 -0.005 0.000 0.681 196 G HA3 0.229 4.186 3.960 -0.005 0.000 0.681 196 G C 0.226 175.216 174.900 0.151 0.000 1.340 196 G CA -0.184 45.050 45.100 0.224 0.000 0.915 196 G HN 1.591 nan 8.290 nan 0.000 0.645 197 S N -0.939 114.831 115.700 0.117 0.000 2.469 197 S HA -0.068 4.399 4.470 -0.005 0.000 0.238 197 S C 2.244 176.879 174.600 0.058 0.000 0.998 197 S CA 2.132 60.379 58.200 0.078 0.000 0.957 197 S CB 0.213 63.450 63.200 0.063 0.000 0.764 197 S HN 1.774 nan 8.310 nan 0.000 0.514 198 V N 0.600 120.547 119.914 0.055 0.000 3.041 198 V HA 0.254 4.371 4.120 -0.005 0.000 0.260 198 V C 0.621 176.727 176.094 0.020 0.000 1.105 198 V CA 0.306 62.631 62.300 0.041 0.000 1.125 198 V CB -0.666 31.186 31.823 0.049 0.000 0.730 198 V HN 0.432 nan 8.190 nan 0.000 0.479 199 L N 1.195 122.423 121.223 0.008 0.000 2.540 199 L HA 0.060 4.397 4.340 -0.005 0.000 0.276 199 L C 1.373 178.225 176.870 -0.029 0.000 1.212 199 L CA 1.052 55.858 54.840 -0.055 0.000 0.893 199 L CB 0.243 42.225 42.059 -0.129 0.000 1.138 199 L HN 0.270 nan 8.230 nan 0.000 0.491 200 D N 2.596 122.967 120.400 -0.048 0.000 2.338 200 D HA 0.201 4.838 4.640 -0.005 0.000 0.208 200 D C 0.138 176.446 176.300 0.013 0.000 0.997 200 D CA 0.666 54.665 54.000 -0.001 0.000 0.880 200 D CB 1.079 41.888 40.800 0.015 0.000 0.980 200 D HN 0.287 nan 8.370 nan 0.000 0.509 201 I N -0.882 119.655 120.570 -0.055 0.000 2.836 201 I HA 0.257 4.424 4.170 -0.005 0.000 0.298 201 I C -2.042 173.984 176.117 -0.151 0.000 1.600 201 I CA -0.693 60.621 61.300 0.025 0.000 0.972 201 I CB 1.740 39.777 38.000 0.062 0.000 1.385 201 I HN -0.353 nan 8.210 nan 0.000 0.520 202 F N 3.041 123.029 119.950 0.063 0.000 2.522 202 F HA 0.878 5.402 4.527 -0.005 0.000 0.324 202 F C 0.751 176.580 175.800 0.050 0.000 1.077 202 F CA -0.255 57.781 58.000 0.060 0.000 0.944 202 F CB 2.186 41.218 39.000 0.053 0.000 1.175 202 F HN 0.498 nan 8.300 nan 0.000 0.468 203 G N 1.082 110.001 108.800 0.198 0.000 2.658 203 G HA2 0.633 4.590 3.960 -0.005 0.000 0.292 203 G HA3 0.633 4.590 3.960 -0.005 0.000 0.292 203 G C -3.235 171.659 174.900 -0.010 0.000 1.320 203 G CA -2.201 42.932 45.100 0.055 0.000 0.933 203 G HN 0.243 nan 8.290 nan 0.000 0.476 204 P HA 0.173 nan 4.420 nan 0.000 0.260 204 P C 0.636 177.836 177.300 -0.167 0.000 1.185 204 P CA 0.632 63.480 63.100 -0.420 0.000 0.763 204 P CB 1.186 32.075 31.700 -1.350 0.000 0.776 205 G N 1.979 110.900 108.800 0.202 0.000 2.797 205 G HA2 0.040 3.997 3.960 -0.005 0.000 0.209 205 G HA3 0.040 3.997 3.960 -0.005 0.000 0.209 205 G C -0.105 175.069 174.900 0.456 0.000 1.080 205 G CA 0.125 45.419 45.100 0.322 0.000 0.897 205 G HN 0.411 nan 8.290 nan 0.000 0.641 206 T N 2.291 117.155 114.554 0.518 0.000 2.767 206 T HA 0.442 4.789 4.350 -0.005 0.000 0.284 206 T C -0.746 174.258 174.700 0.507 0.000 0.973 206 T CA -0.159 62.230 62.100 0.482 0.000 0.996 206 T CB 1.405 70.477 68.868 0.341 0.000 0.927 206 T HN 0.186 nan 8.240 nan 0.000 0.456 207 D N 1.866 122.477 120.400 0.352 0.000 2.760 207 D HA -0.125 4.512 4.640 -0.005 0.000 0.244 207 D C -0.549 175.980 176.300 0.382 0.000 1.123 207 D CA 0.400 54.589 54.000 0.315 0.000 0.719 207 D CB -0.787 40.176 40.800 0.272 0.000 1.045 207 D HN 0.345 nan 8.370 nan 0.000 0.426 208 I N 1.416 122.142 120.570 0.260 0.000 2.291 208 I HA 0.189 4.356 4.170 -0.005 0.000 0.290 208 I C 0.768 176.999 176.117 0.189 0.000 1.050 208 I CA -0.878 60.524 61.300 0.171 0.000 1.245 208 I CB 0.786 38.912 38.000 0.210 0.000 1.405 208 I HN 0.082 nan 8.210 nan 0.000 0.478 209 L N 6.694 127.961 121.223 0.073 0.000 2.380 209 L HA 0.494 4.831 4.340 -0.005 0.000 0.273 209 L C 0.241 176.914 176.870 -0.329 0.000 1.138 209 L CA 1.086 55.900 54.840 -0.044 0.000 0.832 209 L CB 0.957 43.011 42.059 -0.008 0.000 1.124 209 L HN 0.720 nan 8.230 nan 0.000 0.454 210 S N 1.620 116.914 115.700 -0.677 0.000 2.703 210 S HA 0.577 5.044 4.470 -0.005 0.000 0.273 210 S C -0.782 173.298 174.600 -0.867 0.000 1.178 210 S CA -0.112 57.466 58.200 -1.037 0.000 0.838 210 S CB 0.585 63.104 63.200 -1.136 0.000 1.178 210 S HN 0.988 nan 8.310 nan 0.000 0.494 211 T N 0.625 114.793 114.554 -0.644 0.000 2.903 211 T HA 0.376 4.723 4.350 -0.005 0.000 0.314 211 T C -0.319 174.447 174.700 0.110 0.000 1.078 211 T CA -0.201 61.677 62.100 -0.370 0.000 1.114 211 T CB 0.320 68.800 68.868 -0.647 0.000 0.987 211 T HN 0.554 nan 8.240 nan 0.000 0.548 212 W N 2.236 123.545 121.300 0.015 0.000 3.040 212 W HA 0.512 5.169 4.660 -0.005 0.000 0.344 212 W C -0.450 176.170 176.519 0.168 0.000 1.201 212 W CA -1.663 55.742 57.345 0.100 0.000 1.119 212 W CB 1.612 31.117 29.460 0.075 0.000 1.478 212 W HN 0.907 nan 8.180 nan 0.000 0.586 213 I N 0.580 121.024 120.570 -0.210 0.000 3.138 213 I HA 0.532 4.698 4.170 -0.005 0.000 0.288 213 I C 1.165 177.344 176.117 0.104 0.000 1.148 213 I CA 0.808 62.072 61.300 -0.061 0.000 1.315 213 I CB 0.142 38.005 38.000 -0.227 0.000 1.426 213 I HN 0.749 nan 8.210 nan 0.000 0.615 214 G N 2.053 110.880 108.800 0.046 0.000 2.198 214 G HA2 -0.054 3.903 3.960 -0.005 0.000 0.260 214 G HA3 -0.054 3.903 3.960 -0.005 0.000 0.260 214 G C 0.960 175.839 174.900 -0.036 0.000 1.025 214 G CA 0.425 45.543 45.100 0.030 0.000 0.769 214 G HN 2.219 nan 8.290 nan 0.000 0.507 215 G N -1.525 107.188 108.800 -0.146 0.000 2.283 215 G HA2 0.079 4.036 3.960 -0.005 0.000 0.280 215 G HA3 0.079 4.036 3.960 -0.005 0.000 0.280 215 G C 0.827 175.536 174.900 -0.318 0.000 1.029 215 G CA 1.652 46.417 45.100 -0.558 0.000 0.840 215 G HN 2.380 nan 8.290 nan 0.000 0.505 216 S N -1.467 114.267 115.700 0.056 0.000 2.721 216 S HA 0.938 5.405 4.470 -0.005 0.000 0.296 216 S C 0.024 174.778 174.600 0.256 0.000 1.093 216 S CA 0.444 58.732 58.200 0.146 0.000 0.959 216 S CB 2.335 65.617 63.200 0.136 0.000 1.301 216 S HN 1.673 nan 8.310 nan 0.000 0.550 217 T N -1.683 112.938 114.554 0.112 0.000 2.894 217 T HA 0.826 5.173 4.350 -0.005 0.000 0.309 217 T C -1.004 173.650 174.700 -0.077 0.000 1.208 217 T CA -1.082 60.995 62.100 -0.037 0.000 1.016 217 T CB 1.726 70.472 68.868 -0.202 0.000 1.192 217 T HN 1.207 nan 8.240 nan 0.000 0.491 218 R N -0.281 120.151 120.500 -0.114 0.000 2.712 218 R HA 0.696 5.033 4.340 -0.005 0.000 0.272 218 R C -1.639 174.638 176.300 -0.039 0.000 1.032 218 R CA -1.024 54.975 56.100 -0.168 0.000 0.874 218 R CB 1.010 31.051 30.300 -0.431 0.000 1.256 218 R HN 0.563 nan 8.270 nan 0.000 0.468 219 S N 1.472 117.139 115.700 -0.056 0.000 2.457 219 S HA 0.626 5.093 4.470 -0.005 0.000 0.289 219 S C 0.200 174.754 174.600 -0.077 0.000 1.163 219 S CA -0.718 57.498 58.200 0.026 0.000 1.078 219 S CB 0.397 63.630 63.200 0.056 0.000 0.987 219 S HN 0.509 nan 8.310 nan 0.000 0.482 220 I N -1.032 119.478 120.570 -0.101 0.000 3.279 220 I HA 0.820 4.987 4.170 -0.005 0.000 0.315 220 I C -0.746 175.337 176.117 -0.056 0.000 1.187 220 I CA -0.899 60.292 61.300 -0.182 0.000 0.953 220 I CB 2.210 39.983 38.000 -0.377 0.000 1.279 220 I HN 0.382 nan 8.210 nan 0.000 0.465 221 S N 0.272 115.934 115.700 -0.062 0.000 2.542 221 S HA 0.984 5.450 4.470 -0.005 0.000 0.293 221 S C -0.340 174.146 174.600 -0.190 0.000 1.089 221 S CA -0.344 57.868 58.200 0.020 0.000 0.961 221 S CB 1.750 65.015 63.200 0.108 0.000 1.062 221 S HN 1.320 nan 8.310 nan 0.000 0.483 222 G N 0.337 109.108 108.800 -0.049 0.000 2.340 222 G HA2 0.315 4.272 3.960 -0.005 0.000 0.300 222 G HA3 0.315 4.272 3.960 -0.005 0.000 0.300 222 G C 0.333 175.388 174.900 0.259 0.000 1.488 222 G CA -0.025 44.947 45.100 -0.214 0.000 0.878 222 G HN 0.699 nan 8.290 nan 0.000 0.618 223 T N -1.772 112.973 114.554 0.319 0.000 3.007 223 T HA -0.034 4.313 4.350 -0.005 0.000 0.270 223 T C 2.286 177.081 174.700 0.159 0.000 1.107 223 T CA 2.166 64.415 62.100 0.248 0.000 1.118 223 T CB -0.119 68.857 68.868 0.180 0.000 0.889 223 T HN 0.464 nan 8.240 nan 0.000 0.506 224 S N 1.090 116.874 115.700 0.140 0.000 2.440 224 S HA 0.009 4.476 4.470 -0.005 0.000 0.238 224 S C 1.707 176.363 174.600 0.094 0.000 1.010 224 S CA 1.233 59.515 58.200 0.136 0.000 0.972 224 S CB -0.383 62.963 63.200 0.242 0.000 0.774 224 S HN 0.389 nan 8.310 nan 0.000 0.501 225 M N 0.305 119.984 119.600 0.132 0.000 2.466 225 M HA 0.315 4.792 4.480 -0.005 0.000 0.265 225 M C 2.103 178.564 176.300 0.268 0.000 1.122 225 M CA 0.599 56.004 55.300 0.174 0.000 1.157 225 M CB -0.599 32.120 32.600 0.199 0.000 1.352 225 M HN 0.259 nan 8.290 nan 0.000 0.464 226 A N -0.664 122.294 122.820 0.230 0.000 1.897 226 A HA -0.088 4.228 4.320 -0.005 0.000 0.215 226 A C 2.210 179.907 177.584 0.188 0.000 1.181 226 A CA 2.013 54.173 52.037 0.205 0.000 0.620 226 A CB -1.174 17.921 19.000 0.158 0.000 0.821 226 A HN 0.417 nan 8.150 nan 0.000 0.443 227 T N 1.138 115.772 114.554 0.135 0.000 2.635 227 T HA -0.120 4.227 4.350 -0.005 0.000 0.267 227 T C -0.261 174.488 174.700 0.082 0.000 1.040 227 T CA 1.949 64.106 62.100 0.095 0.000 1.156 227 T CB -1.288 67.629 68.868 0.082 0.000 0.863 227 T HN 0.485 nan 8.240 nan 0.000 0.430 228 P HA -0.104 nan 4.420 nan 0.000 0.221 228 P C 0.770 178.029 177.300 -0.069 0.000 1.145 228 P CA 1.406 64.493 63.100 -0.022 0.000 0.795 228 P CB -0.163 31.491 31.700 -0.077 0.000 0.775 229 H N -0.639 118.406 119.070 -0.041 0.000 2.357 229 H HA -0.055 4.497 4.556 -0.005 0.000 0.301 229 H C 2.042 177.354 175.328 -0.026 0.000 1.082 229 H CA 1.345 57.349 56.048 -0.073 0.000 1.342 229 H CB -0.764 28.941 29.762 -0.094 0.000 1.389 229 H HN -0.119 nan 8.280 nan 0.000 0.511 230 V N 0.470 120.469 119.914 0.142 0.000 2.379 230 V HA -0.206 3.911 4.120 -0.005 0.000 0.245 230 V C 2.546 178.691 176.094 0.086 0.000 1.044 230 V CA 1.439 63.804 62.300 0.109 0.000 1.036 230 V CB -0.931 30.951 31.823 0.097 0.000 0.664 230 V HN 0.563 nan 8.190 nan 0.000 0.453 231 A N 0.794 123.654 122.820 0.065 0.000 1.883 231 A HA -0.156 4.161 4.320 -0.005 0.000 0.217 231 A C 2.430 180.040 177.584 0.043 0.000 1.186 231 A CA 2.188 54.257 52.037 0.054 0.000 0.624 231 A CB -1.345 17.682 19.000 0.046 0.000 0.822 231 A HN 0.526 nan 8.150 nan 0.000 0.444 232 G N -0.456 108.350 108.800 0.010 0.000 2.422 232 G HA2 -0.127 3.830 3.960 -0.005 0.000 0.218 232 G HA3 -0.127 3.830 3.960 -0.005 0.000 0.218 232 G C 1.486 176.419 174.900 0.054 0.000 1.146 232 G CA 1.207 46.303 45.100 -0.006 0.000 0.769 232 G HN 0.489 nan 8.290 nan 0.000 0.547 233 L N 1.478 122.742 121.223 0.069 0.000 1.994 233 L HA 0.114 4.451 4.340 -0.005 0.000 0.208 233 L C 3.090 180.078 176.870 0.197 0.000 1.071 233 L CA 2.276 57.197 54.840 0.135 0.000 0.745 233 L CB -0.900 41.238 42.059 0.131 0.000 0.892 233 L HN 0.236 nan 8.230 nan 0.000 0.431 234 A N -0.340 122.564 122.820 0.140 0.000 1.892 234 A HA -0.201 4.116 4.320 -0.005 0.000 0.218 234 A C 2.477 180.116 177.584 0.091 0.000 1.188 234 A CA 2.316 54.421 52.037 0.113 0.000 0.631 234 A CB -1.379 17.674 19.000 0.089 0.000 0.822 234 A HN 0.625 nan 8.150 nan 0.000 0.447 235 A N -1.488 121.385 122.820 0.088 0.000 1.908 235 A HA -0.173 4.143 4.320 -0.005 0.000 0.218 235 A C 2.175 179.804 177.584 0.076 0.000 1.181 235 A CA 1.846 53.921 52.037 0.064 0.000 0.627 235 A CB -0.863 18.166 19.000 0.047 0.000 0.818 235 A HN 0.892 nan 8.150 nan 0.000 0.445 236 Y N 0.117 120.414 120.300 -0.005 0.000 2.242 236 Y HA -0.067 4.482 4.550 -0.002 0.000 0.291 236 Y C 1.836 177.732 175.900 -0.006 0.000 1.137 236 Y CA 1.774 59.873 58.100 -0.002 0.000 1.181 236 Y CB -0.197 38.275 38.460 0.019 0.000 0.989 236 Y HN 0.195 nan 8.280 nan 0.000 0.527 237 L N -0.595 120.638 121.223 0.017 0.000 2.131 237 L HA -0.162 4.174 4.340 -0.005 0.000 0.206 237 L C 2.435 179.188 176.870 -0.195 0.000 1.087 237 L CA 1.093 55.857 54.840 -0.125 0.000 0.767 237 L CB -0.373 41.687 42.059 0.002 0.000 0.917 237 L HN 0.302 nan 8.230 nan 0.000 0.441 238 M N -0.986 118.544 119.600 -0.117 0.000 2.117 238 M HA -0.183 4.294 4.480 -0.005 0.000 0.262 238 M C 2.268 178.500 176.300 -0.114 0.000 1.065 238 M CA 1.805 57.041 55.300 -0.105 0.000 1.114 238 M CB -0.584 31.988 32.600 -0.048 0.000 1.361 238 M HN 0.136 nan 8.290 nan 0.000 0.408 239 T N 1.062 115.543 114.554 -0.122 0.000 2.803 239 T HA -0.103 4.244 4.350 -0.005 0.000 0.269 239 T C 1.649 176.250 174.700 -0.165 0.000 1.052 239 T CA 1.047 63.071 62.100 -0.126 0.000 1.136 239 T CB -0.239 68.559 68.868 -0.115 0.000 0.864 239 T HN 0.337 nan 8.240 nan 0.000 0.467 240 L N 0.049 121.123 121.223 -0.248 0.000 2.552 240 L HA 0.170 4.507 4.340 -0.005 0.000 0.227 240 L C 1.990 178.764 176.870 -0.159 0.000 1.146 240 L CA 0.529 55.229 54.840 -0.234 0.000 0.858 240 L CB -0.435 41.423 42.059 -0.334 0.000 0.969 240 L HN 0.514 nan 8.230 nan 0.000 0.451 241 G N 0.122 108.832 108.800 -0.149 0.000 2.159 241 G HA2 -0.326 3.631 3.960 -0.005 0.000 0.256 241 G HA3 -0.326 3.631 3.960 -0.005 0.000 0.256 241 G C 0.989 175.801 174.900 -0.147 0.000 0.977 241 G CA 0.573 45.602 45.100 -0.119 0.000 0.652 241 G HN 0.344 nan 8.290 nan 0.000 0.531 242 K N -0.836 119.430 120.400 -0.224 0.000 2.305 242 K HA 0.229 4.546 4.320 -0.005 0.000 0.199 242 K C 1.208 177.511 176.600 -0.495 0.000 1.047 242 K CA 1.315 57.401 56.287 -0.335 0.000 0.976 242 K CB 0.213 32.489 32.500 -0.375 0.000 0.765 242 K HN 0.368 nan 8.250 nan 0.000 0.474 243 T N -1.019 113.306 114.554 -0.380 0.000 2.665 243 T HA 0.231 4.578 4.350 -0.005 0.000 0.303 243 T C -1.401 173.214 174.700 -0.142 0.000 1.334 243 T CA -0.716 61.205 62.100 -0.297 0.000 1.011 243 T CB 1.624 70.232 68.868 -0.433 0.000 1.573 243 T HN 0.195 nan 8.240 nan 0.000 0.492 244 T N -1.067 113.442 114.554 -0.075 0.000 2.831 244 T HA 0.760 5.107 4.350 -0.005 0.000 0.287 244 T C 1.484 176.179 174.700 -0.009 0.000 1.070 244 T CA -0.002 62.077 62.100 -0.036 0.000 1.010 244 T CB 0.992 69.847 68.868 -0.021 0.000 1.264 244 T HN 0.765 nan 8.240 nan 0.000 0.532 245 A N 0.383 123.205 122.820 0.003 0.000 1.933 245 A HA 0.254 4.571 4.320 -0.005 0.000 0.218 245 A C 2.496 180.093 177.584 0.022 0.000 1.175 245 A CA 1.908 53.955 52.037 0.018 0.000 0.628 245 A CB -1.516 17.496 19.000 0.019 0.000 0.814 245 A HN 1.321 nan 8.150 nan 0.000 0.444 246 A N -1.340 121.490 122.820 0.016 0.000 2.067 246 A HA 0.092 4.409 4.320 -0.005 0.000 0.219 246 A C 2.079 179.683 177.584 0.033 0.000 1.158 246 A CA 1.812 53.861 52.037 0.021 0.000 0.661 246 A CB -0.259 18.750 19.000 0.015 0.000 0.801 246 A HN 0.417 nan 8.150 nan 0.000 0.452 247 S N -1.710 114.013 115.700 0.038 0.000 2.578 247 S HA 0.390 4.857 4.470 -0.005 0.000 0.228 247 S C 1.873 176.532 174.600 0.099 0.000 1.022 247 S CA 0.305 58.543 58.200 0.063 0.000 0.967 247 S CB 0.396 63.629 63.200 0.056 0.000 0.914 247 S HN 0.688 nan 8.310 nan 0.000 0.515 248 A N 0.638 123.506 122.820 0.080 0.000 1.902 248 A HA -0.171 4.145 4.320 -0.005 0.000 0.217 248 A C 2.302 179.983 177.584 0.161 0.000 1.181 248 A CA 1.626 53.728 52.037 0.110 0.000 0.623 248 A CB -1.309 17.732 19.000 0.068 0.000 0.818 248 A HN 0.597 nan 8.150 nan 0.000 0.443 249 c N -0.686 117.983 118.600 0.114 0.000 2.413 249 c HA -0.105 4.462 4.570 -0.005 0.000 0.277 249 c C 2.834 176.989 174.090 0.109 0.000 1.228 249 c CA 1.423 57.814 56.329 0.102 0.000 1.731 249 c CB -1.314 41.238 42.510 0.070 0.000 2.042 249 c HN 0.646 nan 8.230 nan 0.000 0.468 250 R N -1.350 119.213 120.500 0.105 0.000 2.096 250 R HA -0.181 4.156 4.340 -0.005 0.000 0.240 250 R C 2.233 178.606 176.300 0.121 0.000 1.139 250 R CA 2.375 58.534 56.100 0.099 0.000 0.952 250 R CB -0.799 29.555 30.300 0.090 0.000 0.854 250 R HN 0.809 nan 8.270 nan 0.000 0.436 251 Y N 1.182 121.511 120.300 0.049 0.000 2.145 251 Y HA -0.201 4.348 4.550 -0.002 0.000 0.286 251 Y C 2.004 177.945 175.900 0.068 0.000 1.145 251 Y CA 1.613 59.745 58.100 0.053 0.000 1.148 251 Y CB -0.198 38.291 38.460 0.048 0.000 0.981 251 Y HN -0.027 nan 8.280 nan 0.000 0.507 252 I N 0.186 120.885 120.570 0.216 0.000 2.163 252 I HA -0.369 3.798 4.170 -0.005 0.000 0.243 252 I C 2.722 178.878 176.117 0.065 0.000 1.085 252 I CA 1.282 62.670 61.300 0.146 0.000 1.347 252 I CB -0.862 37.247 38.000 0.182 0.000 1.044 252 I HN 0.362 nan 8.210 nan 0.000 0.408 253 A N 0.754 123.613 122.820 0.064 0.000 1.865 253 A HA -0.277 4.039 4.320 -0.005 0.000 0.217 253 A C 1.964 179.555 177.584 0.010 0.000 1.191 253 A CA 2.323 54.390 52.037 0.051 0.000 0.623 253 A CB -0.784 18.247 19.000 0.052 0.000 0.826 253 A HN 0.367 nan 8.150 nan 0.000 0.444 254 D N -0.507 119.870 120.400 -0.037 0.000 2.158 254 D HA -0.122 4.515 4.640 -0.005 0.000 0.197 254 D C 1.941 178.177 176.300 -0.107 0.000 0.995 254 D CA 2.087 56.038 54.000 -0.081 0.000 0.846 254 D CB -0.486 40.231 40.800 -0.137 0.000 0.941 254 D HN 0.650 nan 8.370 nan 0.000 0.456 255 T N -2.560 111.894 114.554 -0.166 0.000 3.105 255 T HA 0.531 4.878 4.350 -0.005 0.000 0.253 255 T C 0.758 175.522 174.700 0.107 0.000 1.047 255 T CA -0.129 61.903 62.100 -0.112 0.000 0.944 255 T CB 0.180 68.854 68.868 -0.323 0.000 1.016 255 T HN 0.110 nan 8.240 nan 0.000 0.544 256 A N 1.867 124.751 122.820 0.106 0.000 2.448 256 A HA 0.334 4.651 4.320 -0.005 0.000 0.239 256 A C 0.253 177.930 177.584 0.155 0.000 1.080 256 A CA -0.432 51.710 52.037 0.175 0.000 0.779 256 A CB -0.398 18.679 19.000 0.129 0.000 1.026 256 A HN 0.631 nan 8.150 nan 0.000 0.499 257 N N 0.668 119.431 118.700 0.105 0.000 2.468 257 N HA 0.244 4.981 4.740 -0.005 0.000 0.265 257 N C -0.594 174.921 175.510 0.008 0.000 1.199 257 N CA 0.497 53.530 53.050 -0.029 0.000 0.928 257 N CB 0.461 38.877 38.487 -0.118 0.000 1.059 257 N HN 0.521 nan 8.380 nan 0.000 0.467 258 K N 1.137 121.533 120.400 -0.007 0.000 2.292 258 K HA 0.396 4.713 4.320 -0.005 0.000 0.257 258 K C 0.580 177.170 176.600 -0.017 0.000 0.940 258 K CA -0.764 55.525 56.287 0.002 0.000 0.811 258 K CB 1.955 34.461 32.500 0.009 0.000 1.120 258 K HN 0.698 nan 8.250 nan 0.000 0.428 259 G N 2.318 111.104 108.800 -0.022 0.000 2.162 259 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.260 259 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.260 259 G C 0.217 175.090 174.900 -0.045 0.000 0.976 259 G CA 0.398 45.478 45.100 -0.033 0.000 0.655 259 G HN 0.715 nan 8.290 nan 0.000 0.533 260 D N -0.229 120.140 120.400 -0.052 0.000 2.346 260 D HA 0.179 4.816 4.640 -0.005 0.000 0.206 260 D C 1.553 177.808 176.300 -0.075 0.000 1.001 260 D CA 0.243 54.209 54.000 -0.057 0.000 0.871 260 D CB 0.252 41.020 40.800 -0.053 0.000 0.943 260 D HN 0.485 nan 8.370 nan 0.000 0.518 261 L N 1.184 122.339 121.223 -0.114 0.000 2.350 261 L HA 0.221 4.557 4.340 -0.005 0.000 0.275 261 L C 0.846 177.627 176.870 -0.148 0.000 1.099 261 L CA -0.485 54.256 54.840 -0.165 0.000 0.808 261 L CB 1.378 43.250 42.059 -0.311 0.000 1.149 261 L HN -0.103 nan 8.230 nan 0.000 0.442 262 S N 1.149 116.771 115.700 -0.129 0.000 2.687 262 S HA 0.280 4.747 4.470 -0.005 0.000 0.283 262 S C 0.487 175.010 174.600 -0.128 0.000 1.170 262 S CA -0.631 57.505 58.200 -0.106 0.000 1.008 262 S CB 1.306 64.461 63.200 -0.076 0.000 1.026 262 S HN 0.736 nan 8.310 nan 0.000 0.541 263 N N -0.430 118.209 118.700 -0.102 0.000 2.708 263 N HA -0.131 4.606 4.740 -0.005 0.000 0.249 263 N C -0.863 174.568 175.510 -0.132 0.000 1.097 263 N CA 0.417 53.405 53.050 -0.104 0.000 0.710 263 N CB -1.454 36.976 38.487 -0.096 0.000 1.032 263 N HN 0.636 nan 8.380 nan 0.000 0.551 264 I N 1.219 121.704 120.570 -0.141 0.000 2.379 264 I HA 0.231 4.398 4.170 -0.005 0.000 0.290 264 I C -1.408 174.664 176.117 -0.075 0.000 1.063 264 I CA -1.829 59.392 61.300 -0.132 0.000 1.351 264 I CB 0.046 37.952 38.000 -0.156 0.000 1.410 264 I HN 0.042 nan 8.210 nan 0.000 0.505 265 P HA 0.017 nan 4.420 nan 0.000 0.266 265 P C -0.164 177.166 177.300 0.051 0.000 1.195 265 P CA -0.243 62.800 63.100 -0.094 0.000 0.768 265 P CB 0.295 31.801 31.700 -0.323 0.000 0.838 266 F N 2.238 122.159 119.950 -0.048 0.000 2.612 266 F HA 0.203 4.727 4.527 -0.005 0.000 0.389 266 F C 1.622 177.438 175.800 0.026 0.000 1.055 266 F CA 2.172 60.167 58.000 -0.008 0.000 1.232 266 F CB -0.165 38.829 39.000 -0.011 0.000 1.044 266 F HN 0.662 nan 8.300 nan 0.000 0.560 267 G N 2.814 111.415 108.800 -0.332 0.000 2.213 267 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.226 267 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.226 267 G C 0.212 175.100 174.900 -0.020 0.000 0.992 267 G CA 0.012 45.025 45.100 -0.145 0.000 0.632 267 G HN 0.796 nan 8.290 nan 0.000 0.511 268 T N 1.867 116.436 114.554 0.026 0.000 2.829 268 T HA 0.564 4.911 4.350 -0.005 0.000 0.282 268 T C 0.792 175.555 174.700 0.104 0.000 0.990 268 T CA 0.172 62.350 62.100 0.130 0.000 1.028 268 T CB 2.061 71.078 68.868 0.248 0.000 0.951 268 T HN 1.441 nan 8.240 nan 0.000 0.460 269 V N 2.480 122.482 119.914 0.146 0.000 2.720 269 V HA 0.093 4.210 4.120 -0.005 0.000 0.307 269 V C 0.390 176.603 176.094 0.198 0.000 1.071 269 V CA -0.220 62.167 62.300 0.146 0.000 1.199 269 V CB -0.197 31.714 31.823 0.147 0.000 0.900 269 V HN 0.963 nan 8.190 nan 0.000 0.494 270 N N 4.665 123.411 118.700 0.077 0.000 2.955 270 N HA 0.600 5.337 4.740 -0.005 0.000 0.242 270 N C -1.101 174.438 175.510 0.048 0.000 1.123 270 N CA -0.530 52.526 53.050 0.009 0.000 0.949 270 N CB 0.202 38.660 38.487 -0.048 0.000 1.214 270 N HN 0.805 nan 8.380 nan 0.000 0.504 271 L N 2.736 124.047 121.223 0.147 0.000 2.476 271 L HA 0.467 4.804 4.340 -0.005 0.000 0.269 271 L C -1.391 175.614 176.870 0.226 0.000 0.965 271 L CA -0.902 54.034 54.840 0.160 0.000 0.845 271 L CB 1.973 44.128 42.059 0.160 0.000 1.259 271 L HN 0.275 nan 8.230 nan 0.000 0.403 272 L N 3.291 124.606 121.223 0.154 0.000 2.325 272 L HA 0.755 5.091 4.340 -0.005 0.000 0.281 272 L C 0.344 177.322 176.870 0.181 0.000 1.004 272 L CA -0.216 54.723 54.840 0.166 0.000 0.823 272 L CB 1.606 43.721 42.059 0.093 0.000 1.236 272 L HN 0.695 nan 8.230 nan 0.000 0.415 273 A N 4.473 127.404 122.820 0.186 0.000 2.565 273 A HA 0.282 4.599 4.320 -0.005 0.000 0.237 273 A C -1.154 176.590 177.584 0.267 0.000 1.053 273 A CA 0.556 52.709 52.037 0.194 0.000 0.755 273 A CB -0.395 18.695 19.000 0.151 0.000 0.980 273 A HN 0.777 nan 8.150 nan 0.000 0.506 274 Y N 2.763 123.129 120.300 0.110 0.000 2.442 274 Y HA 0.379 4.927 4.550 -0.004 0.000 0.330 274 Y C 0.310 176.309 175.900 0.165 0.000 1.100 274 Y CA -1.556 56.618 58.100 0.124 0.000 1.034 274 Y CB 1.248 39.771 38.460 0.104 0.000 1.285 274 Y HN 0.700 nan 8.280 nan 0.000 0.440 275 N N 2.859 121.456 118.700 -0.171 0.000 2.467 275 N HA -0.040 4.697 4.740 -0.005 0.000 0.184 275 N C -0.079 175.263 175.510 -0.280 0.000 1.106 275 N CA 1.063 54.051 53.050 -0.103 0.000 0.892 275 N CB -0.163 38.327 38.487 0.005 0.000 0.969 275 N HN 0.760 nan 8.380 nan 0.000 0.454 276 N N -0.757 117.262 118.700 -1.135 0.000 2.725 276 N HA -0.270 4.467 4.740 -0.005 0.000 0.249 276 N C -1.328 174.108 175.510 -0.123 0.000 1.103 276 N CA 0.337 52.926 53.050 -0.769 0.000 0.707 276 N CB -1.621 36.679 38.487 -0.311 0.000 1.043 276 N HN 0.633 nan 8.380 nan 0.000 0.553 277 Y N 1.449 121.676 120.300 -0.123 0.000 2.359 277 Y HA 0.205 4.751 4.550 -0.006 0.000 0.334 277 Y C 0.653 176.574 175.900 0.035 0.000 1.058 277 Y CA -0.115 58.008 58.100 0.038 0.000 1.244 277 Y CB 0.639 39.170 38.460 0.117 0.000 1.187 277 Y HN 0.086 nan 8.280 nan 0.000 0.510 278 Q N 6.389 125.879 119.800 -0.517 0.000 2.398 278 Q HA 0.524 4.861 4.340 -0.005 0.000 0.251 278 Q C -0.458 174.958 176.000 -0.973 0.000 0.999 278 Q CA -0.727 54.746 55.803 -0.550 0.000 0.874 278 Q CB 0.882 29.464 28.738 -0.260 0.000 1.215 278 Q HN 0.953 nan 8.270 nan 0.000 0.470 279 A N 0.000 122.285 122.820 -0.891 0.000 2.254 279 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 279 A CA 0.000 51.668 52.037 -0.615 0.000 0.836 279 A CB 0.000 18.802 19.000 -0.329 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486