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 3de1_1_X 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 0.000 177.358 177.584 -0.377 0.000 1.274 1 A CA 0.000 51.760 52.037 -0.463 0.000 0.836 1 A CB 0.000 18.413 19.000 -0.979 0.000 0.831 2 A N 0.862 123.568 122.820 -0.189 0.000 2.375 2 A HA 0.732 5.069 4.320 0.028 0.000 0.295 2 A C -0.721 176.837 177.584 -0.043 0.000 1.066 2 A CA -0.204 51.810 52.037 -0.039 0.000 0.722 2 A CB 1.286 20.388 19.000 0.169 0.000 1.206 2 A HN 1.050 nan 8.150 nan 0.000 0.435 3 Q N 2.478 122.263 119.800 -0.025 0.000 2.368 3 Q HA 0.476 4.833 4.340 0.028 0.000 0.263 3 Q C -0.088 175.904 176.000 -0.014 0.000 1.009 3 Q CA -0.415 55.413 55.803 0.041 0.000 0.818 3 Q CB 0.920 29.755 28.738 0.160 0.000 1.239 3 Q HN 0.832 nan 8.270 nan 0.000 0.464 4 T N 1.260 115.807 114.554 -0.011 0.000 2.868 4 T HA 0.203 4.570 4.350 0.028 0.000 0.292 4 T C 0.440 175.138 174.700 -0.003 0.000 1.028 4 T CA -0.476 61.616 62.100 -0.012 0.000 1.059 4 T CB 0.470 69.343 68.868 0.009 0.000 0.991 4 T HN 0.818 nan 8.240 nan 0.000 0.531 5 N N -0.133 118.571 118.700 0.007 0.000 2.714 5 N HA -0.163 4.594 4.740 0.028 0.000 0.252 5 N C 0.172 175.691 175.510 0.015 0.000 1.014 5 N CA 0.813 53.875 53.050 0.020 0.000 0.735 5 N CB -1.559 36.941 38.487 0.021 0.000 0.924 5 N HN 1.095 nan 8.380 nan 0.000 0.540 6 A N 0.269 123.095 122.820 0.011 0.000 2.313 6 A HA 0.539 4.876 4.320 0.028 0.000 0.261 6 A C -1.743 175.851 177.584 0.017 0.000 1.090 6 A CA -0.880 51.155 52.037 -0.004 0.000 0.807 6 A CB 0.129 19.138 19.000 0.015 0.000 1.055 6 A HN 0.014 nan 8.150 nan 0.000 0.492 7 P HA -0.083 nan 4.420 nan 0.000 0.266 7 P C 1.001 178.287 177.300 -0.025 0.000 1.193 7 P CA -0.022 63.088 63.100 0.016 0.000 0.770 7 P CB 0.260 31.945 31.700 -0.025 0.000 0.836 8 W N 2.897 124.192 121.300 -0.008 0.000 2.342 8 W HA -0.139 4.536 4.660 0.025 0.000 0.297 8 W C 1.267 177.755 176.519 -0.053 0.000 1.213 8 W CA 1.402 58.723 57.345 -0.041 0.000 1.251 8 W CB -1.924 27.495 29.460 -0.068 0.000 1.136 8 W HN 0.395 nan 8.180 nan 0.000 0.526 9 G N 2.172 110.363 108.800 -1.015 0.000 2.402 9 G HA2 -0.197 3.780 3.960 0.028 0.000 0.216 9 G HA3 -0.197 3.780 3.960 0.028 0.000 0.216 9 G C 1.831 176.453 174.900 -0.464 0.000 1.162 9 G CA 1.363 45.794 45.100 -1.114 0.000 0.777 9 G HN 0.274 nan 8.290 nan 0.000 0.539 10 L N 0.611 121.616 121.223 -0.362 0.000 2.017 10 L HA -0.091 4.266 4.340 0.028 0.000 0.208 10 L C 3.441 180.120 176.870 -0.319 0.000 1.073 10 L CA 1.203 55.697 54.840 -0.577 0.000 0.745 10 L CB -0.622 40.994 42.059 -0.738 0.000 0.894 10 L HN 0.325 nan 8.230 nan 0.000 0.432 11 A N 0.166 122.931 122.820 -0.092 0.000 1.908 11 A HA -0.268 4.069 4.320 0.028 0.000 0.218 11 A C 2.350 180.016 177.584 0.136 0.000 1.181 11 A CA 1.959 54.045 52.037 0.081 0.000 0.627 11 A CB -0.504 18.546 19.000 0.084 0.000 0.818 11 A HN 0.280 nan 8.150 nan 0.000 0.445 12 R N 0.035 120.589 120.500 0.091 0.000 2.092 12 R HA 0.047 4.404 4.340 0.028 0.000 0.231 12 R C 1.731 178.111 176.300 0.133 0.000 1.119 12 R CA 1.356 57.535 56.100 0.131 0.000 0.970 12 R CB -0.527 29.878 30.300 0.176 0.000 0.864 12 R HN 0.512 nan 8.270 nan 0.000 0.440 13 I N 0.567 121.189 120.570 0.087 0.000 2.756 13 I HA -0.146 4.041 4.170 0.028 0.000 0.262 13 I C 0.796 177.139 176.117 0.377 0.000 1.225 13 I CA 1.512 62.914 61.300 0.170 0.000 1.472 13 I CB -0.324 37.699 38.000 0.038 0.000 1.094 13 I HN 0.269 nan 8.210 nan 0.000 0.454 14 S N -1.812 114.143 115.700 0.425 0.000 2.601 14 S HA 0.196 4.683 4.470 0.028 0.000 0.244 14 S C 0.430 175.397 174.600 0.612 0.000 1.001 14 S CA -0.536 58.000 58.200 0.560 0.000 0.984 14 S CB 0.312 63.855 63.200 0.571 0.000 0.842 14 S HN 0.176 nan 8.310 nan 0.000 0.474 15 S N 1.112 117.067 115.700 0.426 0.000 2.542 15 S HA 0.499 4.986 4.470 0.028 0.000 0.293 15 S C 0.944 175.428 174.600 -0.193 0.000 1.089 15 S CA -0.149 58.173 58.200 0.204 0.000 0.961 15 S CB 1.580 64.889 63.200 0.181 0.000 1.062 15 S HN 0.407 nan 8.310 nan 0.000 0.483 16 T N 0.312 114.740 114.554 -0.209 0.000 3.118 16 T HA 0.212 4.578 4.350 0.028 0.000 0.260 16 T C 0.632 175.243 174.700 -0.149 0.000 1.139 16 T CA 0.513 62.430 62.100 -0.306 0.000 1.085 16 T CB -0.488 68.286 68.868 -0.157 0.000 0.934 16 T HN 0.771 nan 8.240 nan 0.000 0.518 17 S N 0.479 116.142 115.700 -0.061 0.000 2.556 17 S HA 0.673 5.160 4.470 0.028 0.000 0.271 17 S C -3.367 171.238 174.600 0.008 0.000 1.135 17 S CA -1.671 56.513 58.200 -0.026 0.000 0.858 17 S CB 2.193 65.387 63.200 -0.011 0.000 1.114 17 S HN 0.020 nan 8.310 nan 0.000 0.468 18 P HA 0.446 nan 4.420 nan 0.000 0.273 18 P C 0.895 178.194 177.300 -0.000 0.000 1.250 18 P CA 0.807 63.906 63.100 -0.003 0.000 0.793 18 P CB 0.086 31.761 31.700 -0.042 0.000 1.011 19 G N -1.137 107.647 108.800 -0.026 0.000 2.141 19 G HA2 -0.153 3.824 3.960 0.028 0.000 0.231 19 G HA3 -0.153 3.824 3.960 0.028 0.000 0.231 19 G C 0.191 175.108 174.900 0.028 0.000 0.984 19 G CA 0.320 45.407 45.100 -0.021 0.000 0.660 19 G HN 0.939 nan 8.290 nan 0.000 0.525 20 T N -2.475 112.116 114.554 0.062 0.000 2.950 20 T HA 0.760 5.127 4.350 0.028 0.000 0.288 20 T C 0.981 175.734 174.700 0.088 0.000 1.035 20 T CA 0.548 62.700 62.100 0.086 0.000 1.028 20 T CB 1.971 70.916 68.868 0.127 0.000 1.109 20 T HN 1.168 nan 8.240 nan 0.000 0.514 21 S N -1.024 114.719 115.700 0.071 0.000 2.780 21 S HA 0.281 4.768 4.470 0.028 0.000 0.248 21 S C 0.168 174.774 174.600 0.011 0.000 1.036 21 S CA -0.530 57.705 58.200 0.058 0.000 1.061 21 S CB -0.047 63.186 63.200 0.056 0.000 1.037 21 S HN 0.772 nan 8.310 nan 0.000 0.584 22 T N 2.790 117.312 114.554 -0.054 0.000 2.794 22 T HA 0.448 4.815 4.350 0.028 0.000 0.280 22 T C -1.479 172.997 174.700 -0.373 0.000 0.987 22 T CA -0.290 61.666 62.100 -0.240 0.000 0.993 22 T CB 0.932 69.574 68.868 -0.377 0.000 0.939 22 T HN 0.321 nan 8.240 nan 0.000 0.449 23 Y N 3.626 123.691 120.300 -0.392 0.000 2.326 23 Y HA 0.482 5.048 4.550 0.026 0.000 0.337 23 Y C -1.439 174.316 175.900 -0.241 0.000 1.023 23 Y CA -2.104 55.846 58.100 -0.250 0.000 1.143 23 Y CB 0.273 38.685 38.460 -0.080 0.000 1.183 23 Y HN 0.591 nan 8.280 nan 0.000 0.485 24 Y N 7.404 127.700 120.300 -0.006 0.000 2.352 24 Y HA 0.519 5.087 4.550 0.031 0.000 0.339 24 Y C -1.019 174.675 175.900 -0.344 0.000 0.992 24 Y CA -0.932 57.119 58.100 -0.082 0.000 1.100 24 Y CB 1.089 39.688 38.460 0.231 0.000 1.192 24 Y HN 0.551 nan 8.280 nan 0.000 0.458 25 Y N -0.682 119.215 120.300 -0.671 0.000 2.558 25 Y HA 0.329 4.894 4.550 0.026 0.000 0.333 25 Y C -1.250 174.009 175.900 -1.069 0.000 1.125 25 Y CA -1.814 55.674 58.100 -1.020 0.000 1.039 25 Y CB 0.872 38.801 38.460 -0.886 0.000 1.331 25 Y HN 0.554 nan 8.280 nan 0.000 0.456 26 D N 2.984 122.938 120.400 -0.743 0.000 2.455 26 D HA -0.024 4.633 4.640 0.028 0.000 0.241 26 D C 0.762 177.045 176.300 -0.028 0.000 1.138 26 D CA 0.337 54.143 54.000 -0.323 0.000 0.877 26 D CB 1.164 41.906 40.800 -0.098 0.000 1.187 26 D HN 0.852 nan 8.370 nan 0.000 0.451 27 E N 1.911 122.064 120.200 -0.078 0.000 2.338 27 E HA -0.161 4.206 4.350 0.028 0.000 0.197 27 E C 1.746 178.391 176.600 0.075 0.000 1.007 27 E CA 0.450 56.857 56.400 0.012 0.000 0.849 27 E CB -0.372 29.307 29.700 -0.036 0.000 0.774 27 E HN 0.502 nan 8.360 nan 0.000 0.506 28 S N 1.898 117.613 115.700 0.025 0.000 2.402 28 S HA -0.105 4.382 4.470 0.028 0.000 0.233 28 S C 1.707 176.328 174.600 0.036 0.000 1.030 28 S CA 1.260 59.459 58.200 -0.002 0.000 1.003 28 S CB -0.594 62.565 63.200 -0.069 0.000 0.813 28 S HN 0.566 nan 8.310 nan 0.000 0.477 29 A N 0.444 123.340 122.820 0.127 0.000 2.799 29 A HA 0.097 4.434 4.320 0.028 0.000 0.287 29 A C 1.668 179.315 177.584 0.105 0.000 1.484 29 A CA 1.157 53.308 52.037 0.191 0.000 0.813 29 A CB -2.366 16.723 19.000 0.148 0.000 1.009 29 A HN 2.371 nan 8.150 nan 0.000 0.545 30 G N -2.197 106.638 108.800 0.058 0.000 2.148 30 G HA2 -0.253 3.724 3.960 0.028 0.000 0.254 30 G HA3 -0.253 3.724 3.960 0.028 0.000 0.254 30 G C 0.063 174.958 174.900 -0.009 0.000 0.981 30 G CA 1.328 46.443 45.100 0.024 0.000 0.670 30 G HN 1.928 nan 8.290 nan 0.000 0.528 31 Q N -0.397 119.396 119.800 -0.012 0.000 2.315 31 Q HA 0.417 4.774 4.340 0.028 0.000 0.289 31 Q C 1.618 177.604 176.000 -0.023 0.000 1.044 31 Q CA 1.716 57.508 55.803 -0.018 0.000 0.920 31 Q CB 0.059 28.790 28.738 -0.012 0.000 1.214 31 Q HN 1.689 nan 8.270 nan 0.000 0.392 32 G N 2.244 111.031 108.800 -0.021 0.000 2.179 32 G HA2 -0.297 3.680 3.960 0.028 0.000 0.260 32 G HA3 -0.297 3.680 3.960 0.028 0.000 0.260 32 G C 0.006 174.902 174.900 -0.005 0.000 0.977 32 G CA 0.373 45.466 45.100 -0.012 0.000 0.641 32 G HN 0.974 nan 8.290 nan 0.000 0.533 33 S N -1.342 114.350 115.700 -0.013 0.000 2.722 33 S HA 0.808 5.295 4.470 0.028 0.000 0.292 33 S C 0.041 174.634 174.600 -0.013 0.000 1.135 33 S CA -0.192 58.008 58.200 -0.000 0.000 1.003 33 S CB 2.617 65.816 63.200 -0.001 0.000 1.067 33 S HN 0.933 nan 8.310 nan 0.000 0.546 34 c N 0.980 119.594 118.600 0.023 0.000 2.626 34 c HA 0.804 5.391 4.570 0.028 0.000 0.310 34 c C -0.686 173.414 174.090 0.017 0.000 1.191 34 c CA -0.624 55.697 56.329 -0.014 0.000 1.517 34 c CB 1.182 43.819 42.510 0.212 0.000 2.102 34 c HN 0.761 nan 8.230 nan 0.000 0.479 35 V N 2.365 122.219 119.914 -0.100 0.000 2.483 35 V HA 0.358 4.495 4.120 0.028 0.000 0.297 35 V C -1.196 174.891 176.094 -0.012 0.000 1.027 35 V CA -0.570 61.734 62.300 0.008 0.000 0.855 35 V CB 1.087 32.896 31.823 -0.023 0.000 0.995 35 V HN 0.793 nan 8.190 nan 0.000 0.424 36 Y N 3.085 123.459 120.300 0.123 0.000 2.336 36 Y HA 0.484 5.051 4.550 0.028 0.000 0.335 36 Y C 0.325 176.275 175.900 0.083 0.000 1.046 36 Y CA -0.348 57.848 58.100 0.159 0.000 1.198 36 Y CB 1.587 40.153 38.460 0.176 0.000 1.182 36 Y HN 0.393 nan 8.280 nan 0.000 0.502 37 V N 6.314 126.334 119.914 0.178 0.000 2.334 37 V HA 0.305 4.442 4.120 0.028 0.000 0.281 37 V C -0.115 176.067 176.094 0.146 0.000 1.016 37 V CA -0.788 61.578 62.300 0.110 0.000 0.832 37 V CB 0.756 32.586 31.823 0.012 0.000 0.999 37 V HN 0.575 nan 8.190 nan 0.000 0.439 38 I N 5.197 125.859 120.570 0.154 0.000 2.307 38 I HA 0.517 4.704 4.170 0.028 0.000 0.287 38 I C 0.121 176.319 176.117 0.135 0.000 1.054 38 I CA 0.411 61.806 61.300 0.158 0.000 1.218 38 I CB 0.585 38.675 38.000 0.150 0.000 1.398 38 I HN 0.686 nan 8.210 nan 0.000 0.475 39 D N 2.425 122.904 120.400 0.131 0.000 4.142 39 D HA 0.011 4.668 4.640 0.028 0.000 0.356 39 D C 0.777 177.135 176.300 0.098 0.000 1.601 39 D CA 0.101 54.179 54.000 0.130 0.000 0.970 39 D CB 1.026 41.915 40.800 0.148 0.000 1.490 39 D HN 0.372 nan 8.370 nan 0.000 0.621 40 T N -0.796 113.802 114.554 0.073 0.000 3.148 40 T HA 0.482 4.849 4.350 0.028 0.000 0.253 40 T C 1.024 175.717 174.700 -0.013 0.000 1.134 40 T CA 1.239 63.340 62.100 0.001 0.000 1.051 40 T CB 0.018 68.866 68.868 -0.033 0.000 0.959 40 T HN 0.867 nan 8.240 nan 0.000 0.525 41 G N 0.743 109.548 108.800 0.010 0.000 2.422 41 G HA2 0.138 4.115 3.960 0.028 0.000 0.607 41 G HA3 0.138 4.115 3.960 0.028 0.000 0.607 41 G C -1.367 173.506 174.900 -0.045 0.000 1.270 41 G CA -0.643 44.450 45.100 -0.011 0.000 0.992 41 G HN 0.574 nan 8.290 nan 0.000 0.499 42 I N -0.064 120.465 120.570 -0.067 0.000 2.571 42 I HA 0.346 4.533 4.170 0.028 0.000 0.289 42 I C 0.086 176.171 176.117 -0.053 0.000 1.115 42 I CA -0.636 60.600 61.300 -0.107 0.000 1.045 42 I CB 2.290 40.136 38.000 -0.257 0.000 1.238 42 I HN 0.701 nan 8.210 nan 0.000 0.424 43 E N 5.004 125.227 120.200 0.039 0.000 1.791 43 E HA 0.222 4.589 4.350 0.028 0.000 0.263 43 E C 1.068 177.792 176.600 0.206 0.000 1.213 43 E CA -0.027 56.440 56.400 0.111 0.000 0.991 43 E CB 0.759 30.548 29.700 0.149 0.000 1.068 43 E HN 0.802 nan 8.360 nan 0.000 0.417 44 A N 3.075 125.932 122.820 0.061 0.000 2.024 44 A HA -0.211 4.126 4.320 0.028 0.000 0.220 44 A C 2.117 179.820 177.584 0.199 0.000 1.164 44 A CA 1.756 53.821 52.037 0.046 0.000 0.643 44 A CB -0.397 18.585 19.000 -0.030 0.000 0.806 44 A HN 0.650 nan 8.150 nan 0.000 0.451 45 S N -1.258 114.542 115.700 0.167 0.000 2.561 45 S HA -0.050 4.437 4.470 0.028 0.000 0.225 45 S C 0.637 175.343 174.600 0.177 0.000 0.977 45 S CA 0.154 58.436 58.200 0.137 0.000 0.926 45 S CB -0.796 62.447 63.200 0.072 0.000 0.769 45 S HN 0.700 nan 8.310 nan 0.000 0.533 46 H N 3.089 122.260 119.070 0.170 0.000 3.070 46 H HA 0.135 4.707 4.556 0.027 0.000 0.313 46 H C -1.672 173.652 175.328 -0.007 0.000 0.997 46 H CA -1.216 54.864 56.048 0.054 0.000 1.438 46 H CB 0.755 30.499 29.762 -0.031 0.000 1.455 46 H HN 0.047 nan 8.280 nan 0.000 0.575 47 P HA -0.212 nan 4.420 nan 0.000 0.218 47 P C 0.958 178.315 177.300 0.094 0.000 1.146 47 P CA 1.193 64.358 63.100 0.108 0.000 0.820 47 P CB 0.269 32.002 31.700 0.054 0.000 0.778 48 E N -2.081 118.180 120.200 0.102 0.000 2.409 48 E HA -0.068 4.299 4.350 0.028 0.000 0.198 48 E C 1.178 177.584 176.600 -0.324 0.000 1.024 48 E CA 0.820 57.080 56.400 -0.233 0.000 0.861 48 E CB -0.300 29.077 29.700 -0.538 0.000 0.788 48 E HN 0.366 nan 8.360 nan 0.000 0.521 49 F N 0.427 120.384 119.950 0.012 0.000 2.714 49 F HA 0.130 4.676 4.527 0.030 0.000 0.294 49 F C 0.865 176.648 175.800 -0.029 0.000 1.120 49 F CA 0.058 58.036 58.000 -0.036 0.000 1.398 49 F CB 0.215 39.192 39.000 -0.039 0.000 1.120 49 F HN -0.088 nan 8.300 nan 0.000 0.589 50 E N -0.495 119.791 120.200 0.144 0.000 2.791 50 E HA -0.267 4.100 4.350 0.028 0.000 0.271 50 E C 1.459 178.099 176.600 0.065 0.000 1.044 50 E CA 0.309 56.755 56.400 0.076 0.000 0.814 50 E CB -1.813 27.913 29.700 0.043 0.000 1.400 50 E HN 0.593 nan 8.360 nan 0.000 0.423 51 G N -0.092 108.759 108.800 0.084 0.000 2.176 51 G HA2 -0.399 3.578 3.960 0.028 0.000 0.253 51 G HA3 -0.399 3.578 3.960 0.028 0.000 0.253 51 G C 0.713 175.618 174.900 0.008 0.000 0.979 51 G CA 0.521 45.647 45.100 0.043 0.000 0.641 51 G HN 0.350 nan 8.290 nan 0.000 0.530 52 R N 0.391 120.894 120.500 0.006 0.000 2.310 52 R HA 0.541 4.898 4.340 0.028 0.000 0.202 52 R C 1.227 177.414 176.300 -0.188 0.000 0.933 52 R CA 0.717 56.771 56.100 -0.076 0.000 1.054 52 R CB 0.382 30.644 30.300 -0.063 0.000 0.985 52 R HN 0.565 nan 8.270 nan 0.000 0.489 53 A N 1.019 123.733 122.820 -0.178 0.000 2.325 53 A HA 0.499 4.836 4.320 0.028 0.000 0.333 53 A C -0.790 176.678 177.584 -0.194 0.000 1.155 53 A CA -0.375 51.458 52.037 -0.339 0.000 0.814 53 A CB 1.386 19.982 19.000 -0.673 0.000 1.206 53 A HN 0.124 nan 8.150 nan 0.000 0.482 54 Q N 1.042 120.742 119.800 -0.166 0.000 2.320 54 Q HA 0.386 4.743 4.340 0.028 0.000 0.272 54 Q C -1.457 174.551 176.000 0.012 0.000 1.023 54 Q CA -0.816 54.974 55.803 -0.023 0.000 0.855 54 Q CB 1.803 30.597 28.738 0.093 0.000 1.367 54 Q HN 0.740 nan 8.270 nan 0.000 0.406 55 M N 3.184 122.788 119.600 0.005 0.000 2.188 55 M HA 0.102 4.599 4.480 0.028 0.000 0.354 55 M C 0.749 177.075 176.300 0.044 0.000 1.342 55 M CA 0.261 55.570 55.300 0.015 0.000 1.117 55 M CB 0.872 33.464 32.600 -0.014 0.000 1.670 55 M HN 0.686 nan 8.290 nan 0.000 0.466 56 V N 0.546 120.504 119.914 0.073 0.000 3.635 56 V HA 0.404 4.541 4.120 0.028 0.000 0.266 56 V C 0.252 176.317 176.094 -0.049 0.000 1.316 56 V CA 0.306 62.659 62.300 0.089 0.000 1.060 56 V CB 0.151 32.092 31.823 0.197 0.000 0.820 56 V HN 0.801 nan 8.190 nan 0.000 0.447 57 K N -0.162 120.128 120.400 -0.183 0.000 2.578 57 K HA 0.660 4.997 4.320 0.028 0.000 0.269 57 K C -1.037 175.334 176.600 -0.382 0.000 0.941 57 K CA 0.474 56.465 56.287 -0.494 0.000 0.847 57 K CB 2.114 33.919 32.500 -1.158 0.000 1.397 57 K HN 0.249 nan 8.250 nan 0.000 0.422 58 T N 1.925 116.184 114.554 -0.493 0.000 2.868 58 T HA 0.509 4.876 4.350 0.028 0.000 0.306 58 T C -1.059 173.257 174.700 -0.641 0.000 1.224 58 T CA -0.296 61.600 62.100 -0.341 0.000 1.012 58 T CB 0.575 69.363 68.868 -0.134 0.000 1.221 58 T HN 0.481 nan 8.240 nan 0.000 0.499 59 Y N 0.953 121.070 120.300 -0.305 0.000 2.584 59 Y HA 0.451 5.018 4.550 0.028 0.000 0.254 59 Y C -0.370 174.951 175.900 -0.965 0.000 1.177 59 Y CA -0.571 57.168 58.100 -0.601 0.000 1.216 59 Y CB 0.444 38.523 38.460 -0.634 0.000 1.172 59 Y HN 0.498 nan 8.280 nan 0.000 0.529 60 Y N -3.182 116.902 120.300 -0.359 0.000 2.686 60 Y HA 0.246 4.813 4.550 0.029 0.000 0.330 60 Y C 0.522 175.903 175.900 -0.865 0.000 1.082 60 Y CA -1.888 55.739 58.100 -0.789 0.000 1.158 60 Y CB 0.212 38.558 38.460 -0.190 0.000 1.333 60 Y HN -0.098 nan 8.280 nan 0.000 0.519 61 Y N -0.865 119.529 120.300 0.156 0.000 2.483 61 Y HA 0.016 4.583 4.550 0.028 0.000 0.291 61 Y C 1.200 177.128 175.900 0.047 0.000 1.143 61 Y CA 0.788 58.929 58.100 0.068 0.000 1.289 61 Y CB -0.180 38.319 38.460 0.064 0.000 0.983 61 Y HN 0.305 nan 8.280 nan 0.000 0.556 62 S N -0.968 114.814 115.700 0.137 0.000 2.595 62 S HA 0.413 4.900 4.470 0.028 0.000 0.281 62 S C 0.697 175.318 174.600 0.036 0.000 1.117 62 S CA -0.252 57.988 58.200 0.066 0.000 0.873 62 S CB 1.277 64.521 63.200 0.074 0.000 1.108 62 S HN 0.138 nan 8.310 nan 0.000 0.477 63 S N 0.856 116.557 115.700 0.002 0.000 2.556 63 S HA 0.136 4.623 4.470 0.028 0.000 0.216 63 S C 0.671 175.267 174.600 -0.006 0.000 0.970 63 S CA -0.200 57.994 58.200 -0.011 0.000 0.912 63 S CB -0.358 62.819 63.200 -0.039 0.000 0.790 63 S HN 0.887 nan 8.310 nan 0.000 0.504 64 R N 1.109 121.609 120.500 -0.000 0.000 2.643 64 R HA 0.357 4.714 4.340 0.028 0.000 0.270 64 R C -0.542 175.742 176.300 -0.026 0.000 1.061 64 R CA -0.290 55.804 56.100 -0.010 0.000 1.107 64 R CB -0.929 29.369 30.300 -0.004 0.000 0.999 64 R HN 0.391 nan 8.270 nan 0.000 0.460 65 D N 0.827 121.201 120.400 -0.043 0.000 2.374 65 D HA 0.218 4.875 4.640 0.028 0.000 0.240 65 D C 1.079 177.323 176.300 -0.095 0.000 1.229 65 D CA 0.134 54.087 54.000 -0.079 0.000 0.895 65 D CB 0.516 41.256 40.800 -0.101 0.000 1.046 65 D HN 0.764 nan 8.370 nan 0.000 0.498 66 G N 3.586 112.335 108.800 -0.085 0.000 3.189 66 G HA2 -0.127 3.850 3.960 0.028 0.000 0.225 66 G HA3 -0.127 3.850 3.960 0.028 0.000 0.225 66 G C 1.070 175.921 174.900 -0.081 0.000 1.159 66 G CA -0.270 44.789 45.100 -0.068 0.000 0.763 66 G HN 0.494 nan 8.290 nan 0.000 0.549 67 N N -0.041 118.579 118.700 -0.133 0.000 2.684 67 N HA 0.154 4.911 4.740 0.028 0.000 0.220 67 N C 1.730 177.025 175.510 -0.359 0.000 1.037 67 N CA 1.559 54.530 53.050 -0.132 0.000 0.975 67 N CB 0.577 39.007 38.487 -0.094 0.000 1.426 67 N HN 0.289 nan 8.380 nan 0.000 0.450 68 G N -0.054 108.378 108.800 -0.613 0.000 2.352 68 G HA2 -0.264 3.713 3.960 0.028 0.000 0.204 68 G HA3 -0.264 3.713 3.960 0.028 0.000 0.204 68 G C 0.902 175.140 174.900 -1.104 0.000 1.004 68 G CA 0.639 44.847 45.100 -1.486 0.000 0.648 68 G HN 0.580 nan 8.290 nan 0.000 0.491 69 H N 0.806 119.543 119.070 -0.555 0.000 2.290 69 H HA 0.051 4.624 4.556 0.029 0.000 0.298 69 H C 2.720 178.005 175.328 -0.072 0.000 1.087 69 H CA 3.396 59.355 56.048 -0.148 0.000 1.291 69 H CB -0.522 29.216 29.762 -0.040 0.000 1.369 69 H HN 0.461 nan 8.280 nan 0.000 0.492 70 G N -1.453 107.344 108.800 -0.006 0.000 2.422 70 G HA2 -0.250 3.727 3.960 0.028 0.000 0.218 70 G HA3 -0.250 3.727 3.960 0.028 0.000 0.218 70 G C 1.741 176.607 174.900 -0.057 0.000 1.146 70 G CA 1.200 46.291 45.100 -0.014 0.000 0.769 70 G HN 0.459 nan 8.290 nan 0.000 0.547 71 T N -0.395 114.102 114.554 -0.094 0.000 2.777 71 T HA -0.090 4.277 4.350 0.028 0.000 0.266 71 T C 2.005 176.740 174.700 0.058 0.000 1.040 71 T CA 1.107 63.203 62.100 -0.007 0.000 1.141 71 T CB -0.377 68.458 68.868 -0.055 0.000 0.868 71 T HN 0.377 nan 8.240 nan 0.000 0.444 72 H N 0.318 119.341 119.070 -0.079 0.000 2.290 72 H HA -0.120 4.452 4.556 0.026 0.000 0.298 72 H C 2.447 177.736 175.328 -0.065 0.000 1.087 72 H CA 1.838 57.885 56.048 -0.002 0.000 1.291 72 H CB -0.451 29.387 29.762 0.127 0.000 1.369 72 H HN 0.355 nan 8.280 nan 0.000 0.492 73 C N 0.844 120.146 119.300 0.004 0.000 2.413 73 C HA -0.143 4.334 4.460 0.028 0.000 0.277 73 C C 3.230 178.186 174.990 -0.056 0.000 1.228 73 C CA 1.127 60.113 59.018 -0.054 0.000 1.731 73 C CB -1.342 26.347 27.740 -0.085 0.000 2.042 73 C HN 0.701 nan 8.230 nan 0.000 0.468 74 A N 0.693 123.497 122.820 -0.026 0.000 1.978 74 A HA 0.010 4.347 4.320 0.028 0.000 0.220 74 A C 2.377 180.032 177.584 0.119 0.000 1.170 74 A CA 2.154 54.178 52.037 -0.021 0.000 0.636 74 A CB -1.168 17.742 19.000 -0.151 0.000 0.810 74 A HN 0.601 nan 8.150 nan 0.000 0.448 75 G N -1.477 107.404 108.800 0.135 0.000 2.408 75 G HA2 -0.098 3.879 3.960 0.028 0.000 0.217 75 G HA3 -0.098 3.879 3.960 0.028 0.000 0.217 75 G C 1.522 176.363 174.900 -0.098 0.000 1.150 75 G CA 1.544 46.662 45.100 0.031 0.000 0.776 75 G HN 0.436 nan 8.290 nan 0.000 0.542 76 T N 0.747 115.183 114.554 -0.196 0.000 2.857 76 T HA -0.045 4.322 4.350 0.028 0.000 0.266 76 T C 2.585 177.112 174.700 -0.288 0.000 1.048 76 T CA 0.958 62.865 62.100 -0.323 0.000 1.139 76 T CB -0.091 68.513 68.868 -0.440 0.000 0.874 76 T HN 0.068 nan 8.240 nan 0.000 0.455 77 V N 0.783 120.594 119.914 -0.172 0.000 2.255 77 V HA -0.005 4.132 4.120 0.028 0.000 0.247 77 V C 2.274 178.308 176.094 -0.100 0.000 1.051 77 V CA 2.069 64.297 62.300 -0.120 0.000 1.018 77 V CB -0.645 31.131 31.823 -0.077 0.000 0.641 77 V HN 0.619 nan 8.190 nan 0.000 0.445 78 G N -0.817 107.954 108.800 -0.048 0.000 4.517 78 G HA2 0.178 4.155 3.960 0.028 0.000 0.258 78 G HA3 0.178 4.155 3.960 0.028 0.000 0.258 78 G C 0.235 175.160 174.900 0.041 0.000 1.038 78 G CA 0.568 45.654 45.100 -0.024 0.000 0.810 78 G HN 0.554 nan 8.290 nan 0.000 0.383 79 S N 0.379 116.099 115.700 0.034 0.000 2.579 79 S HA 0.227 4.714 4.470 0.028 0.000 0.275 79 S C 1.824 176.343 174.600 -0.134 0.000 1.345 79 S CA 0.187 58.336 58.200 -0.085 0.000 1.031 79 S CB 1.402 64.447 63.200 -0.259 0.000 0.892 79 S HN 0.587 nan 8.310 nan 0.000 0.529 80 R N 1.076 121.484 120.500 -0.152 0.000 2.081 80 R HA -0.093 4.264 4.340 0.028 0.000 0.235 80 R C 1.479 177.638 176.300 -0.234 0.000 1.131 80 R CA 1.823 57.833 56.100 -0.150 0.000 0.960 80 R CB -1.594 28.641 30.300 -0.108 0.000 0.856 80 R HN 0.658 nan 8.270 nan 0.000 0.436 81 T N -0.081 114.234 114.554 -0.398 0.000 2.939 81 T HA 0.035 4.402 4.350 0.028 0.000 0.254 81 T C 0.753 175.014 174.700 -0.731 0.000 1.041 81 T CA 0.895 62.599 62.100 -0.661 0.000 1.142 81 T CB -0.058 68.143 68.868 -1.111 0.000 0.874 81 T HN 0.320 nan 8.240 nan 0.000 0.452 82 Y N 1.142 121.321 120.300 -0.202 0.000 2.458 82 Y HA 0.513 5.076 4.550 0.022 0.000 0.256 82 Y C 1.398 177.121 175.900 -0.295 0.000 1.159 82 Y CA -1.210 56.742 58.100 -0.247 0.000 1.261 82 Y CB 0.050 38.343 38.460 -0.279 0.000 1.119 82 Y HN 0.115 nan 8.280 nan 0.000 0.524 83 G N -0.321 108.366 108.800 -0.188 0.000 2.389 83 G HA2 0.393 4.370 3.960 0.028 0.000 0.317 83 G HA3 0.393 4.370 3.960 0.028 0.000 0.317 83 G C 0.610 175.353 174.900 -0.261 0.000 1.137 83 G CA -0.383 44.593 45.100 -0.205 0.000 0.870 83 G HN 0.039 nan 8.290 nan 0.000 0.496 84 V N 1.606 121.357 119.914 -0.272 0.000 2.379 84 V HA 0.061 4.198 4.120 0.028 0.000 0.245 84 V C 1.940 177.958 176.094 -0.127 0.000 1.044 84 V CA 1.999 64.158 62.300 -0.235 0.000 1.036 84 V CB -0.388 31.315 31.823 -0.201 0.000 0.664 84 V HN 0.823 nan 8.190 nan 0.000 0.453 85 A N -0.286 122.477 122.820 -0.094 0.000 2.801 85 A HA 0.401 4.738 4.320 0.028 0.000 0.344 85 A C 0.891 178.437 177.584 -0.064 0.000 1.322 85 A CA -0.446 51.576 52.037 -0.025 0.000 0.913 85 A CB 0.066 19.080 19.000 0.023 0.000 1.140 85 A HN 0.380 nan 8.150 nan 0.000 0.487 86 K N 0.188 120.519 120.400 -0.114 0.000 2.555 86 K HA -0.020 4.317 4.320 0.028 0.000 0.193 86 K C 0.505 177.078 176.600 -0.045 0.000 1.032 86 K CA 0.859 57.083 56.287 -0.104 0.000 1.004 86 K CB 0.162 32.567 32.500 -0.159 0.000 0.804 86 K HN 0.349 nan 8.250 nan 0.000 0.496 87 K N -0.288 120.097 120.400 -0.026 0.000 2.483 87 K HA 0.095 4.431 4.320 0.028 0.000 0.206 87 K C -0.076 176.501 176.600 -0.038 0.000 1.086 87 K CA 0.002 56.278 56.287 -0.018 0.000 1.052 87 K CB 1.313 33.816 32.500 0.004 0.000 0.904 87 K HN -0.105 nan 8.250 nan 0.000 0.557 88 T N 0.920 115.443 114.554 -0.052 0.000 2.813 88 T HA 0.125 4.492 4.350 0.028 0.000 0.297 88 T C -0.305 174.299 174.700 -0.160 0.000 1.036 88 T CA -0.249 61.798 62.100 -0.088 0.000 1.044 88 T CB 0.502 69.321 68.868 -0.081 0.000 0.993 88 T HN -0.018 nan 8.240 nan 0.000 0.535 89 Q N 2.484 122.137 119.800 -0.245 0.000 2.256 89 Q HA 0.414 4.771 4.340 0.028 0.000 0.254 89 Q C -0.681 174.893 176.000 -0.710 0.000 0.916 89 Q CA -0.178 55.347 55.803 -0.463 0.000 0.932 89 Q CB 1.421 29.859 28.738 -0.500 0.000 1.207 89 Q HN 0.546 nan 8.270 nan 0.000 0.426 90 L N 3.450 124.224 121.223 -0.748 0.000 2.313 90 L HA 0.491 4.848 4.340 0.028 0.000 0.283 90 L C -0.845 175.533 176.870 -0.819 0.000 1.013 90 L CA -0.552 53.888 54.840 -0.666 0.000 0.816 90 L CB 0.721 42.487 42.059 -0.488 0.000 1.236 90 L HN 0.404 nan 8.230 nan 0.000 0.419 91 F N 1.017 120.770 119.950 -0.328 0.000 2.449 91 F HA 0.581 5.126 4.527 0.029 0.000 0.342 91 F C 0.764 176.477 175.800 -0.144 0.000 1.127 91 F CA -1.023 56.783 58.000 -0.324 0.000 0.975 91 F CB 1.887 40.463 39.000 -0.707 0.000 1.146 91 F HN 0.356 nan 8.300 nan 0.000 0.444 92 G N 2.034 110.891 108.800 0.095 0.000 2.332 92 G HA2 0.564 4.541 3.960 0.028 0.000 0.310 92 G HA3 0.564 4.541 3.960 0.028 0.000 0.310 92 G C -1.489 173.490 174.900 0.132 0.000 1.123 92 G CA -0.609 44.533 45.100 0.070 0.000 0.873 92 G HN 0.456 nan 8.290 nan 0.000 0.460 93 V N 2.688 122.699 119.914 0.161 0.000 2.409 93 V HA 0.304 4.441 4.120 0.028 0.000 0.290 93 V C 0.196 176.375 176.094 0.141 0.000 1.017 93 V CA -0.983 61.404 62.300 0.146 0.000 0.841 93 V CB 1.530 33.508 31.823 0.257 0.000 1.003 93 V HN 0.795 nan 8.190 nan 0.000 0.426 94 K N 3.828 124.297 120.400 0.114 0.000 2.150 94 K HA 0.262 4.599 4.320 0.028 0.000 0.261 94 K C 0.841 177.673 176.600 0.386 0.000 1.127 94 K CA -0.168 56.231 56.287 0.187 0.000 0.989 94 K CB 0.731 33.319 32.500 0.148 0.000 1.475 94 K HN 0.691 nan 8.250 nan 0.000 0.391 95 V N 2.038 122.149 119.914 0.328 0.000 3.590 95 V HA 0.242 4.379 4.120 0.028 0.000 0.265 95 V C 0.273 176.593 176.094 0.377 0.000 1.239 95 V CA -0.029 62.464 62.300 0.322 0.000 1.117 95 V CB -0.393 31.500 31.823 0.116 0.000 0.818 95 V HN 0.407 nan 8.190 nan 0.000 0.451 96 L N 2.324 123.684 121.223 0.229 0.000 2.346 96 L HA 0.573 4.930 4.340 0.028 0.000 0.276 96 L C -0.223 176.468 176.870 -0.298 0.000 1.006 96 L CA -0.854 54.001 54.840 0.026 0.000 0.817 96 L CB 1.795 43.847 42.059 -0.012 0.000 1.272 96 L HN 0.289 nan 8.230 nan 0.000 0.421 97 D N -0.076 120.010 120.400 -0.525 0.000 2.414 97 D HA 0.002 4.659 4.640 0.028 0.000 0.259 97 D C 0.299 176.400 176.300 -0.332 0.000 1.269 97 D CA -0.408 53.141 54.000 -0.750 0.000 1.028 97 D CB 0.637 41.075 40.800 -0.603 0.000 1.093 97 D HN 0.354 nan 8.370 nan 0.000 0.545 98 D N -1.497 118.756 120.400 -0.245 0.000 2.371 98 D HA -0.058 4.599 4.640 0.028 0.000 0.221 98 D C 0.531 176.774 176.300 -0.096 0.000 0.986 98 D CA 0.562 54.479 54.000 -0.137 0.000 0.899 98 D CB -0.454 40.291 40.800 -0.092 0.000 0.902 98 D HN 0.442 nan 8.370 nan 0.000 0.530 99 N N -0.566 118.071 118.700 -0.104 0.000 2.336 99 N HA 0.150 4.907 4.740 0.028 0.000 0.189 99 N C 1.086 176.543 175.510 -0.088 0.000 1.113 99 N CA 0.297 53.303 53.050 -0.073 0.000 0.858 99 N CB 0.842 39.293 38.487 -0.059 0.000 0.970 99 N HN 0.066 nan 8.380 nan 0.000 0.471 100 G N 0.166 108.895 108.800 -0.119 0.000 2.148 100 G HA2 -0.273 3.704 3.960 0.028 0.000 0.254 100 G HA3 -0.273 3.704 3.960 0.028 0.000 0.254 100 G C -0.029 174.798 174.900 -0.122 0.000 0.981 100 G CA 0.140 45.153 45.100 -0.145 0.000 0.670 100 G HN 0.311 nan 8.290 nan 0.000 0.528 101 S N -0.631 115.011 115.700 -0.097 0.000 2.651 101 S HA 0.846 5.333 4.470 0.028 0.000 0.291 101 S C 0.402 174.996 174.600 -0.011 0.000 1.141 101 S CA 0.109 58.273 58.200 -0.060 0.000 1.027 101 S CB 2.010 65.182 63.200 -0.047 0.000 1.043 101 S HN 1.627 nan 8.310 nan 0.000 0.530 102 G N 1.104 109.911 108.800 0.013 0.000 2.768 102 G HA2 0.479 4.456 3.960 0.028 0.000 0.297 102 G HA3 0.479 4.456 3.960 0.028 0.000 0.297 102 G C -1.782 173.131 174.900 0.022 0.000 1.430 102 G CA -0.910 44.243 45.100 0.089 0.000 1.030 102 G HN 0.575 nan 8.290 nan 0.000 0.553 103 Q N 1.076 120.898 119.800 0.036 0.000 2.361 103 Q HA 0.143 4.500 4.340 0.028 0.000 0.276 103 Q C 0.449 176.484 176.000 0.060 0.000 1.022 103 Q CA -0.413 55.388 55.803 -0.003 0.000 0.898 103 Q CB 1.107 29.848 28.738 0.005 0.000 1.246 103 Q HN 0.571 nan 8.270 nan 0.000 0.410 104 Y N 1.008 121.284 120.300 -0.040 0.000 2.207 104 Y HA -0.270 4.297 4.550 0.028 0.000 0.287 104 Y C 2.520 178.367 175.900 -0.087 0.000 1.156 104 Y CA 1.479 59.544 58.100 -0.058 0.000 1.182 104 Y CB -0.595 37.834 38.460 -0.052 0.000 0.979 104 Y HN 0.787 nan 8.280 nan 0.000 0.521 105 S N -1.053 114.696 115.700 0.081 0.000 2.383 105 S HA -0.178 4.309 4.470 0.028 0.000 0.229 105 S C 2.088 176.608 174.600 -0.133 0.000 1.030 105 S CA 1.955 60.138 58.200 -0.028 0.000 1.002 105 S CB -0.342 62.842 63.200 -0.027 0.000 0.829 105 S HN 0.535 nan 8.310 nan 0.000 0.467 106 T N 2.072 116.519 114.554 -0.179 0.000 2.857 106 T HA 0.118 4.485 4.350 0.028 0.000 0.266 106 T C 1.704 176.155 174.700 -0.416 0.000 1.048 106 T CA 1.238 63.080 62.100 -0.429 0.000 1.139 106 T CB -0.278 68.372 68.868 -0.363 0.000 0.874 106 T HN 0.386 nan 8.240 nan 0.000 0.455 107 I N 0.678 121.158 120.570 -0.150 0.000 2.179 107 I HA -0.150 4.037 4.170 0.028 0.000 0.242 107 I C 2.223 178.281 176.117 -0.098 0.000 1.088 107 I CA 1.328 62.587 61.300 -0.069 0.000 1.357 107 I CB -0.375 37.668 38.000 0.072 0.000 1.051 107 I HN 0.215 nan 8.210 nan 0.000 0.409 108 I N 0.709 121.214 120.570 -0.108 0.000 2.163 108 I HA -0.319 3.868 4.170 0.028 0.000 0.243 108 I C 2.823 178.880 176.117 -0.099 0.000 1.085 108 I CA 1.448 62.684 61.300 -0.106 0.000 1.347 108 I CB -0.483 37.453 38.000 -0.107 0.000 1.044 108 I HN 0.200 nan 8.210 nan 0.000 0.408 109 A N 0.909 123.629 122.820 -0.166 0.000 1.883 109 A HA -0.190 4.147 4.320 0.028 0.000 0.217 109 A C 2.445 180.028 177.584 -0.003 0.000 1.186 109 A CA 2.074 54.033 52.037 -0.130 0.000 0.624 109 A CB -1.569 17.258 19.000 -0.289 0.000 0.822 109 A HN 0.482 nan 8.150 nan 0.000 0.444 110 G N -0.842 107.889 108.800 -0.115 0.000 2.442 110 G HA2 -0.256 3.721 3.960 0.028 0.000 0.219 110 G HA3 -0.256 3.721 3.960 0.028 0.000 0.219 110 G C 1.636 176.637 174.900 0.168 0.000 1.141 110 G CA 1.274 46.467 45.100 0.155 0.000 0.763 110 G HN 0.484 nan 8.290 nan 0.000 0.554 111 M N 0.347 119.978 119.600 0.052 0.000 2.099 111 M HA -0.020 4.477 4.480 0.028 0.000 0.262 111 M C 2.098 178.396 176.300 -0.003 0.000 1.067 111 M CA 1.277 56.584 55.300 0.013 0.000 1.124 111 M CB -0.346 32.239 32.600 -0.025 0.000 1.353 111 M HN 0.065 nan 8.290 nan 0.000 0.410 112 D N 0.203 120.611 120.400 0.014 0.000 2.144 112 D HA -0.154 4.503 4.640 0.028 0.000 0.199 112 D C 1.664 177.977 176.300 0.021 0.000 0.984 112 D CA 1.109 55.111 54.000 0.002 0.000 0.834 112 D CB -0.366 40.440 40.800 0.009 0.000 0.955 112 D HN 0.284 nan 8.370 nan 0.000 0.465 113 F N 1.608 121.543 119.950 -0.025 0.000 2.046 113 F HA -0.277 4.267 4.527 0.028 0.000 0.297 113 F C 2.241 177.971 175.800 -0.116 0.000 1.123 113 F CA 1.342 59.328 58.000 -0.024 0.000 1.199 113 F CB -0.272 38.765 39.000 0.062 0.000 0.972 113 F HN -0.215 nan 8.300 nan 0.000 0.474 114 V N 0.777 120.551 119.914 -0.235 0.000 2.407 114 V HA -0.323 3.814 4.120 0.028 0.000 0.248 114 V C 2.746 178.501 176.094 -0.564 0.000 1.055 114 V CA 1.721 63.638 62.300 -0.640 0.000 1.049 114 V CB -1.644 29.794 31.823 -0.643 0.000 0.662 114 V HN 0.549 nan 8.190 nan 0.000 0.455 115 A N -0.808 121.817 122.820 -0.325 0.000 1.940 115 A HA -0.245 4.092 4.320 0.028 0.000 0.219 115 A C 2.548 179.993 177.584 -0.231 0.000 1.176 115 A CA 2.388 54.286 52.037 -0.230 0.000 0.631 115 A CB -0.615 18.299 19.000 -0.142 0.000 0.814 115 A HN 0.490 nan 8.150 nan 0.000 0.446 116 S N -0.846 114.690 115.700 -0.273 0.000 2.371 116 S HA -0.133 4.354 4.470 0.028 0.000 0.221 116 S C 1.815 176.208 174.600 -0.345 0.000 1.036 116 S CA 1.365 59.410 58.200 -0.258 0.000 0.965 116 S CB -0.396 62.669 63.200 -0.224 0.000 0.845 116 S HN 0.613 nan 8.310 nan 0.000 0.475 117 D N 1.408 121.451 120.400 -0.595 0.000 2.182 117 D HA -0.173 4.484 4.640 0.028 0.000 0.201 117 D C 2.000 178.126 176.300 -0.290 0.000 0.986 117 D CA 1.478 55.112 54.000 -0.610 0.000 0.847 117 D CB -0.191 39.920 40.800 -1.149 0.000 0.942 117 D HN 0.673 nan 8.370 nan 0.000 0.467 118 K N -0.078 120.186 120.400 -0.227 0.000 2.286 118 K HA -0.183 4.154 4.320 0.028 0.000 0.203 118 K C 1.358 177.919 176.600 -0.066 0.000 1.045 118 K CA 1.631 57.893 56.287 -0.041 0.000 0.935 118 K CB -0.466 32.018 32.500 -0.026 0.000 0.737 118 K HN 0.191 nan 8.250 nan 0.000 0.460 119 N N 0.514 119.147 118.700 -0.111 0.000 2.512 119 N HA -0.035 4.722 4.740 0.028 0.000 0.183 119 N C 0.597 176.056 175.510 -0.086 0.000 1.073 119 N CA 0.552 53.550 53.050 -0.087 0.000 0.911 119 N CB 0.074 38.506 38.487 -0.091 0.000 0.964 119 N HN 0.285 nan 8.380 nan 0.000 0.447 120 N N 0.137 118.766 118.700 -0.117 0.000 2.203 120 N HA 0.095 4.852 4.740 0.028 0.000 0.207 120 N C -0.486 174.952 175.510 -0.121 0.000 1.130 120 N CA 0.233 53.217 53.050 -0.110 0.000 0.861 120 N CB 0.565 38.976 38.487 -0.126 0.000 1.005 120 N HN 0.082 nan 8.380 nan 0.000 0.507 121 R N 0.543 120.971 120.500 -0.121 0.000 2.732 121 R HA 0.336 4.693 4.340 0.028 0.000 0.278 121 R C -0.488 175.812 176.300 0.000 0.000 0.976 121 R CA -0.718 55.316 56.100 -0.110 0.000 0.963 121 R CB 0.372 30.525 30.300 -0.245 0.000 1.150 121 R HN -0.106 nan 8.270 nan 0.000 0.478 122 N N 0.230 118.964 118.700 0.056 0.000 2.500 122 N HA 0.213 4.970 4.740 0.028 0.000 0.236 122 N C -1.121 174.438 175.510 0.082 0.000 1.022 122 N CA -0.069 53.015 53.050 0.057 0.000 0.935 122 N CB 0.377 38.892 38.487 0.045 0.000 1.147 122 N HN 0.424 nan 8.380 nan 0.000 0.512 123 c N 4.838 123.478 118.600 0.067 0.000 3.471 123 c HA 0.268 4.855 4.570 0.028 0.000 0.191 123 c C -1.023 173.090 174.090 0.039 0.000 1.480 123 c CA -0.922 55.450 56.329 0.072 0.000 1.281 123 c CB 0.605 43.183 42.510 0.114 0.000 1.898 123 c HN 0.613 nan 8.230 nan 0.000 0.533 124 P HA -0.146 nan 4.420 nan 0.000 0.219 124 P C 1.248 178.549 177.300 0.001 0.000 1.146 124 P CA 1.519 64.623 63.100 0.008 0.000 0.808 124 P CB 0.270 31.971 31.700 0.002 0.000 0.779 125 K N -0.662 119.737 120.400 -0.001 0.000 2.400 125 K HA 0.299 4.636 4.320 0.028 0.000 0.194 125 K C 1.327 177.924 176.600 -0.006 0.000 1.033 125 K CA 0.632 56.910 56.287 -0.014 0.000 1.021 125 K CB 0.260 32.744 32.500 -0.027 0.000 0.808 125 K HN 0.286 nan 8.250 nan 0.000 0.505 126 G N -0.031 108.778 108.800 0.015 0.000 2.340 126 G HA2 -0.004 3.973 3.960 0.028 0.000 0.527 126 G HA3 -0.004 3.973 3.960 0.028 0.000 0.527 126 G C -1.633 173.304 174.900 0.061 0.000 1.381 126 G CA -0.964 44.153 45.100 0.028 0.000 1.001 126 G HN -0.126 nan 8.290 nan 0.000 0.626 127 V N -0.223 119.737 119.914 0.077 0.000 2.540 127 V HA 0.784 4.921 4.120 0.028 0.000 0.302 127 V C 0.138 176.307 176.094 0.124 0.000 1.035 127 V CA -0.761 61.622 62.300 0.137 0.000 0.873 127 V CB 1.595 33.518 31.823 0.166 0.000 0.992 127 V HN 0.966 nan 8.190 nan 0.000 0.428 128 V N 2.618 122.629 119.914 0.163 0.000 2.823 128 V HA 0.931 5.068 4.120 0.028 0.000 0.312 128 V C 0.002 176.212 176.094 0.192 0.000 1.072 128 V CA -0.609 61.771 62.300 0.133 0.000 0.937 128 V CB 2.079 33.959 31.823 0.095 0.000 1.013 128 V HN 1.046 nan 8.190 nan 0.000 0.430 129 A N 1.920 124.821 122.820 0.135 0.000 2.343 129 A HA 0.778 5.115 4.320 0.028 0.000 0.308 129 A C -0.462 177.186 177.584 0.106 0.000 1.092 129 A CA -0.476 51.650 52.037 0.149 0.000 0.751 129 A CB 1.790 20.840 19.000 0.083 0.000 1.203 129 A HN 0.722 nan 8.150 nan 0.000 0.452 130 S N 2.119 117.886 115.700 0.111 0.000 2.438 130 S HA 0.604 5.091 4.470 0.028 0.000 0.316 130 S C -0.885 173.769 174.600 0.089 0.000 1.084 130 S CA -0.368 57.881 58.200 0.083 0.000 1.107 130 S CB -0.224 63.012 63.200 0.061 0.000 0.981 130 S HN 0.554 nan 8.310 nan 0.000 0.466 131 L N 4.782 126.053 121.223 0.080 0.000 2.387 131 L HA 0.386 4.743 4.340 0.028 0.000 0.259 131 L C 0.110 177.037 176.870 0.095 0.000 1.050 131 L CA -0.212 54.679 54.840 0.086 0.000 0.922 131 L CB 1.401 43.500 42.059 0.067 0.000 1.280 131 L HN 0.515 nan 8.230 nan 0.000 0.449 132 S N 4.578 120.353 115.700 0.124 0.000 3.940 132 S HA 0.555 5.042 4.470 0.028 0.000 0.210 132 S C -0.326 174.380 174.600 0.177 0.000 1.419 132 S CA -0.454 57.842 58.200 0.159 0.000 0.912 132 S CB -0.504 62.810 63.200 0.191 0.000 1.489 132 S HN 0.395 nan 8.310 nan 0.000 0.469 133 L N -1.751 119.540 121.223 0.114 0.000 2.720 133 L HA 1.089 5.446 4.340 0.028 0.000 0.261 133 L C -0.336 176.591 176.870 0.095 0.000 1.046 133 L CA -0.822 54.069 54.840 0.086 0.000 0.886 133 L CB 0.791 42.901 42.059 0.085 0.000 1.493 133 L HN 0.235 nan 8.230 nan 0.000 0.407 134 G N -2.186 106.681 108.800 0.112 0.000 2.356 134 G HA2 0.736 4.713 3.960 0.028 0.000 0.294 134 G HA3 0.736 4.713 3.960 0.028 0.000 0.294 134 G C -1.192 173.837 174.900 0.215 0.000 1.423 134 G CA 0.136 45.341 45.100 0.175 0.000 0.806 134 G HN 1.393 nan 8.290 nan 0.000 0.527 135 G N -1.662 107.345 108.800 0.344 0.000 2.634 135 G HA2 0.779 4.756 3.960 0.028 0.000 0.309 135 G HA3 0.779 4.756 3.960 0.028 0.000 0.309 135 G C 0.210 175.351 174.900 0.401 0.000 1.299 135 G CA 0.456 45.734 45.100 0.297 0.000 0.798 135 G HN 1.589 nan 8.290 nan 0.000 0.490 136 G N -1.459 107.485 108.800 0.240 0.000 2.664 136 G HA2 0.404 4.381 3.960 0.028 0.000 0.242 136 G HA3 0.404 4.381 3.960 0.028 0.000 0.242 136 G C -0.161 174.840 174.900 0.167 0.000 1.225 136 G CA -0.137 45.016 45.100 0.089 0.000 0.849 136 G HN 0.829 nan 8.290 nan 0.000 0.581 137 Y N 0.698 120.965 120.300 -0.055 0.000 2.895 137 Y HA 0.251 4.817 4.550 0.028 0.000 0.334 137 Y C 0.686 176.591 175.900 0.009 0.000 1.261 137 Y CA 1.159 59.241 58.100 -0.030 0.000 1.560 137 Y CB 0.487 38.904 38.460 -0.071 0.000 1.253 137 Y HN 0.481 nan 8.280 nan 0.000 0.582 138 S N 3.799 119.034 115.700 -0.774 0.000 2.677 138 S HA 0.278 4.765 4.470 0.028 0.000 0.283 138 S C 0.492 174.593 174.600 -0.831 0.000 1.159 138 S CA -0.229 57.616 58.200 -0.591 0.000 1.001 138 S CB 0.758 63.666 63.200 -0.487 0.000 1.032 138 S HN 0.902 nan 8.310 nan 0.000 0.487 139 S N 3.851 119.237 115.700 -0.523 0.000 2.399 139 S HA -0.084 4.403 4.470 0.028 0.000 0.231 139 S C 1.714 176.173 174.600 -0.236 0.000 1.022 139 S CA 1.563 59.586 58.200 -0.295 0.000 0.983 139 S CB -0.608 62.593 63.200 0.002 0.000 0.803 139 S HN 0.619 nan 8.310 nan 0.000 0.480 140 S N 1.493 117.059 115.700 -0.223 0.000 2.368 140 S HA 0.009 4.496 4.470 0.028 0.000 0.224 140 S C 1.973 176.426 174.600 -0.244 0.000 1.029 140 S CA 1.137 59.226 58.200 -0.184 0.000 0.988 140 S CB -0.604 62.509 63.200 -0.144 0.000 0.838 140 S HN 0.429 nan 8.310 nan 0.000 0.462 141 V N 2.934 122.615 119.914 -0.388 0.000 2.343 141 V HA -0.185 3.952 4.120 0.028 0.000 0.247 141 V C 2.116 178.032 176.094 -0.296 0.000 1.051 141 V CA 1.691 63.733 62.300 -0.430 0.000 1.036 141 V CB -0.864 30.500 31.823 -0.765 0.000 0.654 141 V HN 0.387 nan 8.190 nan 0.000 0.451 142 N N -0.151 118.364 118.700 -0.308 0.000 2.142 142 N HA -0.135 4.622 4.740 0.028 0.000 0.186 142 N C 2.131 177.563 175.510 -0.129 0.000 1.023 142 N CA 1.674 54.604 53.050 -0.201 0.000 0.852 142 N CB -0.538 37.829 38.487 -0.201 0.000 0.998 142 N HN 0.409 nan 8.380 nan 0.000 0.424 143 S N 0.072 115.694 115.700 -0.129 0.000 2.382 143 S HA -0.047 4.440 4.470 0.028 0.000 0.228 143 S C 1.921 176.472 174.600 -0.081 0.000 1.027 143 S CA 1.281 59.430 58.200 -0.086 0.000 0.991 143 S CB -0.291 62.863 63.200 -0.077 0.000 0.823 143 S HN 0.394 nan 8.310 nan 0.000 0.469 144 A N 1.247 124.006 122.820 -0.103 0.000 1.902 144 A HA 0.207 4.544 4.320 0.028 0.000 0.217 144 A C 2.461 180.002 177.584 -0.072 0.000 1.181 144 A CA 1.812 53.797 52.037 -0.086 0.000 0.623 144 A CB -1.351 17.588 19.000 -0.101 0.000 0.818 144 A HN 0.749 nan 8.150 nan 0.000 0.443 145 A N -0.158 122.616 122.820 -0.078 0.000 1.933 145 A HA 0.159 4.496 4.320 0.028 0.000 0.218 145 A C 2.479 180.038 177.584 -0.042 0.000 1.175 145 A CA 2.060 54.064 52.037 -0.054 0.000 0.628 145 A CB -0.930 18.038 19.000 -0.054 0.000 0.814 145 A HN 1.028 nan 8.150 nan 0.000 0.444 146 A N -0.185 122.609 122.820 -0.044 0.000 1.898 146 A HA -0.131 4.206 4.320 0.028 0.000 0.216 146 A C 2.233 179.798 177.584 -0.032 0.000 1.181 146 A CA 1.366 53.385 52.037 -0.031 0.000 0.620 146 A CB -0.447 18.537 19.000 -0.027 0.000 0.819 146 A HN 0.550 nan 8.150 nan 0.000 0.442 147 R N -1.093 119.383 120.500 -0.040 0.000 2.083 147 R HA -0.139 4.218 4.340 0.028 0.000 0.237 147 R C 2.112 178.384 176.300 -0.046 0.000 1.137 147 R CA 1.478 57.553 56.100 -0.041 0.000 0.951 147 R CB -0.690 29.583 30.300 -0.046 0.000 0.851 147 R HN 0.479 nan 8.270 nan 0.000 0.434 148 L N 1.460 122.652 121.223 -0.051 0.000 2.012 148 L HA -0.230 4.127 4.340 0.028 0.000 0.210 148 L C 2.438 179.279 176.870 -0.048 0.000 1.073 148 L CA 1.905 56.709 54.840 -0.061 0.000 0.748 148 L CB -0.661 41.361 42.059 -0.061 0.000 0.891 148 L HN 0.082 nan 8.230 nan 0.000 0.431 149 Q N -0.270 119.511 119.800 -0.031 0.000 2.020 149 Q HA -0.192 4.165 4.340 0.028 0.000 0.202 149 Q C 2.350 178.340 176.000 -0.018 0.000 0.982 149 Q CA 2.580 58.373 55.803 -0.017 0.000 0.838 149 Q CB -0.535 28.199 28.738 -0.008 0.000 0.899 149 Q HN 0.737 nan 8.270 nan 0.000 0.423 150 S N -0.385 115.302 115.700 -0.021 0.000 2.400 150 S HA -0.203 4.284 4.470 0.028 0.000 0.232 150 S C 1.996 176.581 174.600 -0.025 0.000 1.025 150 S CA 1.360 59.549 58.200 -0.019 0.000 0.993 150 S CB -0.987 62.201 63.200 -0.020 0.000 0.808 150 S HN 0.535 nan 8.310 nan 0.000 0.478 151 S N 1.057 116.736 115.700 -0.036 0.000 2.507 151 S HA 0.312 4.799 4.470 0.028 0.000 0.235 151 S C 1.497 176.075 174.600 -0.037 0.000 0.988 151 S CA 0.661 58.834 58.200 -0.044 0.000 0.944 151 S CB -0.785 62.376 63.200 -0.065 0.000 0.762 151 S HN 1.666 nan 8.310 nan 0.000 0.526 152 G N -0.438 108.346 108.800 -0.027 0.000 2.151 152 G HA2 -0.120 3.857 3.960 0.028 0.000 0.156 152 G HA3 -0.120 3.857 3.960 0.028 0.000 0.156 152 G C -0.289 174.606 174.900 -0.008 0.000 1.017 152 G CA -0.232 44.859 45.100 -0.015 0.000 0.686 152 G HN 0.675 nan 8.290 nan 0.000 0.503 153 V N 2.164 122.070 119.914 -0.013 0.000 2.417 153 V HA 0.610 4.747 4.120 0.028 0.000 0.291 153 V C 0.821 176.925 176.094 0.016 0.000 1.024 153 V CA -0.924 61.377 62.300 0.002 0.000 0.861 153 V CB 1.784 33.587 31.823 -0.033 0.000 0.985 153 V HN 0.437 nan 8.190 nan 0.000 0.436 154 M N 6.042 125.664 119.600 0.036 0.000 2.350 154 M HA 0.228 4.725 4.480 0.028 0.000 0.338 154 M C -0.889 175.438 176.300 0.044 0.000 1.559 154 M CA 0.331 55.656 55.300 0.041 0.000 1.217 154 M CB 0.572 33.203 32.600 0.051 0.000 1.808 154 M HN 0.444 nan 8.290 nan 0.000 0.458 155 V N 5.883 125.816 119.914 0.033 0.000 2.364 155 V HA 0.548 4.685 4.120 0.028 0.000 0.272 155 V C 0.345 176.462 176.094 0.038 0.000 1.036 155 V CA -0.764 61.555 62.300 0.032 0.000 0.880 155 V CB 0.752 32.584 31.823 0.014 0.000 0.991 155 V HN 0.894 nan 8.190 nan 0.000 0.460 156 A N 5.490 128.338 122.820 0.047 0.000 2.303 156 A HA 0.881 5.218 4.320 0.028 0.000 0.320 156 A C -0.465 177.147 177.584 0.046 0.000 1.192 156 A CA -0.527 51.538 52.037 0.047 0.000 0.821 156 A CB 1.541 20.574 19.000 0.056 0.000 1.188 156 A HN 1.329 nan 8.150 nan 0.000 0.492 157 V N -0.180 119.757 119.914 0.038 0.000 2.962 157 V HA 0.922 5.059 4.120 0.028 0.000 0.313 157 V C 0.200 176.315 176.094 0.036 0.000 1.099 157 V CA -0.546 61.778 62.300 0.040 0.000 0.971 157 V CB 1.298 33.140 31.823 0.032 0.000 1.028 157 V HN 1.699 nan 8.190 nan 0.000 0.430 158 A N 2.779 125.628 122.820 0.048 0.000 2.450 158 A HA 0.723 5.060 4.320 0.028 0.000 0.255 158 A C 1.489 179.084 177.584 0.018 0.000 1.096 158 A CA 0.185 52.248 52.037 0.044 0.000 0.778 158 A CB 0.740 19.782 19.000 0.069 0.000 1.031 158 A HN 2.156 nan 8.150 nan 0.000 0.494 159 A N 2.394 125.208 122.820 -0.010 0.000 1.972 159 A HA 0.414 4.751 4.320 0.028 0.000 0.219 159 A C 1.538 179.076 177.584 -0.075 0.000 1.169 159 A CA 1.810 53.825 52.037 -0.038 0.000 0.635 159 A CB -0.894 18.059 19.000 -0.079 0.000 0.810 159 A HN 2.849 nan 8.150 nan 0.000 0.446 160 G N -1.953 106.809 108.800 -0.063 0.000 2.497 160 G HA2 0.015 3.992 3.960 0.028 0.000 0.686 160 G HA3 0.015 3.992 3.960 0.028 0.000 0.686 160 G C -0.689 174.164 174.900 -0.079 0.000 1.288 160 G CA -0.177 44.828 45.100 -0.158 0.000 0.899 160 G HN 0.284 nan 8.290 nan 0.000 0.608 161 N N 0.842 119.493 118.700 -0.081 0.000 2.467 161 N HA 0.159 4.916 4.740 0.028 0.000 0.278 161 N C 0.627 176.176 175.510 0.065 0.000 1.306 161 N CA -0.368 52.739 53.050 0.095 0.000 0.905 161 N CB 0.364 38.844 38.487 -0.012 0.000 1.236 161 N HN 0.522 nan 8.380 nan 0.000 0.509 162 N N 0.878 119.548 118.700 -0.049 0.000 2.230 162 N HA 0.003 4.760 4.740 0.028 0.000 0.202 162 N C -0.028 175.523 175.510 0.069 0.000 1.119 162 N CA -0.050 52.990 53.050 -0.016 0.000 0.851 162 N CB 0.385 38.806 38.487 -0.111 0.000 0.990 162 N HN 0.353 nan 8.380 nan 0.000 0.497 163 N N 0.788 119.555 118.700 0.112 0.000 2.705 163 N HA -0.235 4.522 4.740 0.028 0.000 0.255 163 N C -0.892 174.750 175.510 0.219 0.000 1.008 163 N CA 0.203 53.376 53.050 0.205 0.000 0.742 163 N CB -0.517 38.091 38.487 0.202 0.000 0.906 163 N HN 0.324 nan 8.380 nan 0.000 0.541 164 A N 0.277 123.039 122.820 -0.096 0.000 2.569 164 A HA 0.407 4.744 4.320 0.028 0.000 0.290 164 A C -0.949 176.155 177.584 -0.801 0.000 1.136 164 A CA -0.663 51.227 52.037 -0.245 0.000 0.710 164 A CB 1.315 20.354 19.000 0.065 0.000 1.303 164 A HN 0.328 nan 8.150 nan 0.000 0.413 165 D N 0.940 121.026 120.400 -0.523 0.000 2.383 165 D HA 0.350 5.007 4.640 0.028 0.000 0.252 165 D C 1.198 177.468 176.300 -0.049 0.000 1.166 165 D CA 0.707 54.479 54.000 -0.380 0.000 0.879 165 D CB 1.521 42.284 40.800 -0.061 0.000 1.164 165 D HN 0.558 nan 8.370 nan 0.000 0.462 166 A N 4.785 127.579 122.820 -0.044 0.000 2.168 166 A HA -0.158 4.179 4.320 0.028 0.000 0.215 166 A C 1.979 179.678 177.584 0.192 0.000 1.152 166 A CA 0.845 52.965 52.037 0.139 0.000 0.716 166 A CB -0.268 18.750 19.000 0.029 0.000 0.794 166 A HN 0.763 nan 8.150 nan 0.000 0.465 167 R N 0.012 120.575 120.500 0.104 0.000 2.211 167 R HA -0.123 4.234 4.340 0.028 0.000 0.240 167 R C 0.784 177.130 176.300 0.077 0.000 1.144 167 R CA 2.004 58.153 56.100 0.082 0.000 0.992 167 R CB -0.802 29.513 30.300 0.025 0.000 0.869 167 R HN 0.548 nan 8.270 nan 0.000 0.462 168 N N -0.970 117.748 118.700 0.030 0.000 2.314 168 N HA 0.106 4.863 4.740 0.028 0.000 0.200 168 N C -1.118 174.142 175.510 -0.417 0.000 1.135 168 N CA -0.142 52.792 53.050 -0.193 0.000 0.835 168 N CB 0.318 38.599 38.487 -0.343 0.000 0.989 168 N HN 0.161 nan 8.380 nan 0.000 0.478 169 Y N -0.982 119.404 120.300 0.144 0.000 2.576 169 Y HA 0.528 5.096 4.550 0.030 0.000 0.346 169 Y C -0.183 175.771 175.900 0.090 0.000 1.018 169 Y CA -1.022 57.150 58.100 0.119 0.000 1.050 169 Y CB 1.977 40.480 38.460 0.071 0.000 1.280 169 Y HN -0.283 nan 8.280 nan 0.000 0.474 170 S N 2.142 117.958 115.700 0.192 0.000 2.541 170 S HA 0.319 4.806 4.470 0.028 0.000 0.280 170 S C -2.437 172.187 174.600 0.039 0.000 1.112 170 S CA -1.241 56.957 58.200 -0.003 0.000 0.925 170 S CB 2.127 65.168 63.200 -0.264 0.000 1.067 170 S HN 0.470 nan 8.310 nan 0.000 0.479 171 P HA 0.129 nan 4.420 nan 0.000 0.249 171 P C 0.969 178.276 177.300 0.012 0.000 1.241 171 P CA 0.137 63.210 63.100 -0.045 0.000 0.781 171 P CB -0.106 31.568 31.700 -0.043 0.000 1.088 172 A N 1.687 124.544 122.820 0.062 0.000 1.948 172 A HA -0.196 4.141 4.320 0.028 0.000 0.220 172 A C 2.283 179.911 177.584 0.073 0.000 1.177 172 A CA 2.366 54.445 52.037 0.069 0.000 0.636 172 A CB -1.443 17.614 19.000 0.096 0.000 0.815 172 A HN 0.417 nan 8.150 nan 0.000 0.449 173 S N -0.536 115.228 115.700 0.106 0.000 2.603 173 S HA 0.080 4.567 4.470 0.028 0.000 0.220 173 S C 0.563 175.222 174.600 0.099 0.000 0.967 173 S CA 0.483 58.761 58.200 0.129 0.000 0.920 173 S CB -0.194 63.150 63.200 0.239 0.000 0.773 173 S HN 0.501 nan 8.310 nan 0.000 0.529 174 E N 3.101 123.330 120.200 0.049 0.000 2.265 174 E HA 0.253 4.620 4.350 0.028 0.000 0.272 174 E C -1.884 174.735 176.600 0.030 0.000 1.067 174 E CA -2.457 53.961 56.400 0.029 0.000 0.900 174 E CB 0.853 30.546 29.700 -0.012 0.000 1.017 174 E HN 0.075 nan 8.360 nan 0.000 0.431 175 P HA -0.148 nan 4.420 nan 0.000 0.216 175 P C 0.818 178.131 177.300 0.022 0.000 1.150 175 P CA 1.481 64.599 63.100 0.030 0.000 0.837 175 P CB 0.169 31.887 31.700 0.031 0.000 0.786 176 S N -1.677 114.033 115.700 0.016 0.000 2.562 176 S HA 0.086 4.573 4.470 0.028 0.000 0.221 176 S C 0.822 175.430 174.600 0.014 0.000 0.975 176 S CA -0.015 58.193 58.200 0.014 0.000 0.918 176 S CB -1.266 61.938 63.200 0.007 0.000 0.772 176 S HN 0.057 nan 8.310 nan 0.000 0.531 177 V N -1.975 117.947 119.914 0.013 0.000 3.193 177 V HA 0.617 4.753 4.120 0.028 0.000 0.320 177 V C 0.151 176.257 176.094 0.020 0.000 1.112 177 V CA -1.456 60.854 62.300 0.015 0.000 1.026 177 V CB 0.916 32.745 31.823 0.009 0.000 1.128 177 V HN 0.240 nan 8.190 nan 0.000 0.452 178 c N 2.243 120.858 118.600 0.025 0.000 2.256 178 c HA 0.620 5.207 4.570 0.028 0.000 0.333 178 c C 0.734 174.831 174.090 0.012 0.000 1.183 178 c CA 0.149 56.493 56.329 0.025 0.000 1.692 178 c CB -1.038 41.495 42.510 0.039 0.000 2.274 178 c HN 1.009 nan 8.230 nan 0.000 0.509 179 T N 5.218 119.769 114.554 -0.004 0.000 2.767 179 T HA 0.439 4.806 4.350 0.028 0.000 0.288 179 T C -0.284 174.370 174.700 -0.077 0.000 0.963 179 T CA -0.232 61.853 62.100 -0.025 0.000 1.019 179 T CB 0.973 69.829 68.868 -0.020 0.000 0.923 179 T HN 0.478 nan 8.240 nan 0.000 0.468 180 V N 3.272 123.138 119.914 -0.080 0.000 2.378 180 V HA 0.657 4.794 4.120 0.028 0.000 0.288 180 V C 0.811 176.792 176.094 -0.187 0.000 1.016 180 V CA -0.874 61.353 62.300 -0.121 0.000 0.840 180 V CB 1.471 33.284 31.823 -0.017 0.000 0.994 180 V HN 1.006 nan 8.190 nan 0.000 0.431 181 G N 2.963 111.470 108.800 -0.487 0.000 2.547 181 G HA2 0.708 4.684 3.960 0.028 0.000 0.291 181 G HA3 0.708 4.684 3.960 0.028 0.000 0.291 181 G C -0.357 174.545 174.900 0.004 0.000 1.211 181 G CA -0.161 44.653 45.100 -0.478 0.000 0.950 181 G HN 1.074 nan 8.290 nan 0.000 0.504 182 A N -0.197 122.801 122.820 0.297 0.000 2.337 182 A HA 0.807 5.144 4.320 0.028 0.000 0.329 182 A C 0.250 178.031 177.584 0.329 0.000 1.146 182 A CA -0.102 52.129 52.037 0.323 0.000 0.800 182 A CB 1.327 20.520 19.000 0.321 0.000 1.220 182 A HN 1.632 nan 8.150 nan 0.000 0.472 183 S N 0.844 116.702 115.700 0.262 0.000 2.634 183 S HA 0.782 5.269 4.470 0.028 0.000 0.296 183 S C -0.872 173.873 174.600 0.241 0.000 1.104 183 S CA -0.521 57.772 58.200 0.155 0.000 0.920 183 S CB 1.670 64.942 63.200 0.121 0.000 1.111 183 S HN 0.856 nan 8.310 nan 0.000 0.493 184 D N -0.731 119.722 120.400 0.088 0.000 2.494 184 D HA 0.328 4.985 4.640 0.028 0.000 0.259 184 D C 1.040 177.007 176.300 -0.554 0.000 1.109 184 D CA -1.084 52.877 54.000 -0.065 0.000 1.040 184 D CB 0.604 41.362 40.800 -0.070 0.000 1.175 184 D HN 0.687 nan 8.370 nan 0.000 0.584 185 R N -1.145 118.559 120.500 -1.326 0.000 2.316 185 R HA -0.024 4.333 4.340 0.028 0.000 0.202 185 R C 0.309 175.963 176.300 -1.078 0.000 1.029 185 R CA 0.851 55.863 56.100 -1.814 0.000 1.018 185 R CB -0.586 28.405 30.300 -2.182 0.000 0.888 185 R HN 0.369 nan 8.270 nan 0.000 0.471 186 Y N 1.137 121.209 120.300 -0.380 0.000 2.571 186 Y HA 0.223 4.781 4.550 0.013 0.000 0.275 186 Y C -0.228 175.580 175.900 -0.154 0.000 1.179 186 Y CA -0.708 57.263 58.100 -0.215 0.000 1.242 186 Y CB 0.294 38.646 38.460 -0.180 0.000 1.126 186 Y HN 0.080 nan 8.280 nan 0.000 0.524 187 D N 0.219 120.569 120.400 -0.085 0.000 2.945 187 D HA -0.209 4.447 4.640 0.028 0.000 0.225 187 D C -0.129 176.132 176.300 -0.066 0.000 1.158 187 D CA 0.578 54.547 54.000 -0.051 0.000 0.805 187 D CB -0.904 39.873 40.800 -0.038 0.000 1.098 187 D HN 0.402 nan 8.370 nan 0.000 0.426 188 R N 0.290 120.755 120.500 -0.058 0.000 2.457 188 R HA 0.420 4.777 4.340 0.028 0.000 0.284 188 R C 0.828 177.054 176.300 -0.124 0.000 1.024 188 R CA -0.809 55.239 56.100 -0.085 0.000 1.025 188 R CB 1.349 31.615 30.300 -0.056 0.000 1.063 188 R HN 0.040 nan 8.270 nan 0.000 0.493 189 R N 1.393 121.785 120.500 -0.179 0.000 2.538 189 R HA -0.011 4.346 4.340 0.028 0.000 0.282 189 R C -0.565 175.646 176.300 -0.147 0.000 1.009 189 R CA 0.275 56.265 56.100 -0.183 0.000 1.063 189 R CB 0.477 30.675 30.300 -0.170 0.000 0.945 189 R HN 0.568 nan 8.270 nan 0.000 0.414 190 S N 2.271 117.857 115.700 -0.190 0.000 2.558 190 S HA -0.085 4.402 4.470 0.028 0.000 0.288 190 S C 1.527 175.830 174.600 -0.495 0.000 1.318 190 S CA 0.108 58.041 58.200 -0.445 0.000 1.056 190 S CB 1.273 63.933 63.200 -0.899 0.000 0.853 190 S HN 0.834 nan 8.310 nan 0.000 0.505 191 S N 2.558 118.028 115.700 -0.383 0.000 2.400 191 S HA -0.188 4.299 4.470 0.028 0.000 0.232 191 S C 1.404 175.945 174.600 -0.097 0.000 1.025 191 S CA 1.464 59.571 58.200 -0.156 0.000 0.993 191 S CB -0.701 62.489 63.200 -0.018 0.000 0.808 191 S HN 0.824 nan 8.310 nan 0.000 0.478 192 F N 1.564 121.569 119.950 0.092 0.000 2.743 192 F HA 0.495 5.037 4.527 0.025 0.000 0.297 192 F C 0.995 176.851 175.800 0.094 0.000 1.131 192 F CA -0.566 57.483 58.000 0.081 0.000 1.426 192 F CB -0.997 38.038 39.000 0.059 0.000 1.116 192 F HN 0.114 nan 8.300 nan 0.000 0.583 193 S N 1.729 117.334 115.700 -0.159 0.000 2.525 193 S HA 0.073 4.560 4.470 0.028 0.000 0.285 193 S C 0.268 174.980 174.600 0.187 0.000 1.283 193 S CA -0.433 57.835 58.200 0.113 0.000 1.072 193 S CB -0.466 62.795 63.200 0.102 0.000 0.867 193 S HN 0.506 nan 8.310 nan 0.000 0.492 194 N N 2.332 121.088 118.700 0.093 0.000 2.340 194 N HA 0.317 5.074 4.740 0.028 0.000 0.236 194 N C -0.580 174.971 175.510 0.067 0.000 1.296 194 N CA 0.363 53.379 53.050 -0.057 0.000 0.896 194 N CB 0.286 38.666 38.487 -0.178 0.000 1.127 194 N HN 0.734 nan 8.380 nan 0.000 0.442 195 Y N -2.613 117.744 120.300 0.094 0.000 2.896 195 Y HA 0.813 5.380 4.550 0.028 0.000 0.317 195 Y C 0.060 176.015 175.900 0.093 0.000 1.444 195 Y CA -0.918 57.254 58.100 0.120 0.000 1.084 195 Y CB 0.742 39.300 38.460 0.163 0.000 1.382 195 Y HN 0.710 nan 8.280 nan 0.000 0.471 196 G N -0.258 108.757 108.800 0.360 0.000 2.392 196 G HA2 0.184 4.161 3.960 0.028 0.000 0.677 196 G HA3 0.184 4.161 3.960 0.028 0.000 0.677 196 G C 0.317 175.297 174.900 0.134 0.000 1.334 196 G CA -0.119 45.118 45.100 0.227 0.000 0.961 196 G HN 1.571 nan 8.290 nan 0.000 0.616 197 S N -1.275 114.485 115.700 0.100 0.000 2.420 197 S HA -0.128 4.359 4.470 0.028 0.000 0.237 197 S C 2.323 176.951 174.600 0.047 0.000 1.023 197 S CA 2.422 60.659 58.200 0.061 0.000 0.991 197 S CB -0.102 63.127 63.200 0.049 0.000 0.792 197 S HN 1.869 nan 8.310 nan 0.000 0.488 198 V N 0.631 120.573 119.914 0.047 0.000 3.041 198 V HA 0.236 4.373 4.120 0.028 0.000 0.260 198 V C 0.615 176.717 176.094 0.013 0.000 1.105 198 V CA 0.391 62.712 62.300 0.035 0.000 1.125 198 V CB -0.709 31.142 31.823 0.048 0.000 0.730 198 V HN 0.412 nan 8.190 nan 0.000 0.479 199 L N 1.035 122.257 121.223 -0.001 0.000 2.456 199 L HA 0.138 4.495 4.340 0.028 0.000 0.272 199 L C 1.318 178.167 176.870 -0.036 0.000 1.189 199 L CA 0.998 55.800 54.840 -0.062 0.000 0.846 199 L CB 0.336 42.310 42.059 -0.140 0.000 1.111 199 L HN 0.237 nan 8.230 nan 0.000 0.475 200 D N 2.015 122.383 120.400 -0.052 0.000 2.422 200 D HA 0.230 4.887 4.640 0.028 0.000 0.218 200 D C 0.005 176.307 176.300 0.004 0.000 1.047 200 D CA 0.591 54.587 54.000 -0.008 0.000 0.885 200 D CB 1.259 42.064 40.800 0.009 0.000 1.035 200 D HN 0.272 nan 8.370 nan 0.000 0.502 201 I N -0.741 119.791 120.570 -0.062 0.000 2.897 201 I HA 0.292 4.479 4.170 0.028 0.000 0.299 201 I C -2.036 174.000 176.117 -0.134 0.000 1.527 201 I CA -0.722 60.585 61.300 0.012 0.000 0.979 201 I CB 1.949 39.980 38.000 0.052 0.000 1.360 201 I HN -0.350 nan 8.210 nan 0.000 0.495 202 F N 3.221 123.205 119.950 0.057 0.000 2.492 202 F HA 0.869 5.413 4.527 0.028 0.000 0.327 202 F C 0.745 176.570 175.800 0.042 0.000 1.079 202 F CA -0.160 57.872 58.000 0.054 0.000 0.967 202 F CB 2.196 41.224 39.000 0.047 0.000 1.169 202 F HN 0.507 nan 8.300 nan 0.000 0.472 203 G N 1.417 110.334 108.800 0.196 0.000 2.680 203 G HA2 0.628 4.605 3.960 0.028 0.000 0.290 203 G HA3 0.628 4.605 3.960 0.028 0.000 0.290 203 G C -3.257 171.632 174.900 -0.019 0.000 1.355 203 G CA -2.127 43.004 45.100 0.052 0.000 0.903 203 G HN 0.229 nan 8.290 nan 0.000 0.474 204 P HA 0.204 nan 4.420 nan 0.000 0.263 204 P C 0.618 177.827 177.300 -0.152 0.000 1.195 204 P CA 0.573 63.444 63.100 -0.382 0.000 0.762 204 P CB 1.230 32.203 31.700 -1.211 0.000 0.799 205 G N 1.697 110.612 108.800 0.190 0.000 3.314 205 G HA2 0.046 4.023 3.960 0.028 0.000 0.230 205 G HA3 0.046 4.023 3.960 0.028 0.000 0.230 205 G C -0.143 175.027 174.900 0.450 0.000 1.058 205 G CA 0.114 45.401 45.100 0.311 0.000 0.926 205 G HN 0.416 nan 8.290 nan 0.000 0.564 206 T N 1.563 116.428 114.554 0.518 0.000 2.767 206 T HA 0.482 4.849 4.350 0.028 0.000 0.284 206 T C 0.397 175.413 174.700 0.527 0.000 0.973 206 T CA 0.121 62.513 62.100 0.487 0.000 0.996 206 T CB 1.330 70.400 68.868 0.337 0.000 0.927 206 T HN 0.261 nan 8.240 nan 0.000 0.456 207 S N 2.340 118.260 115.700 0.367 0.000 3.766 207 S HA -0.107 4.379 4.470 0.028 0.000 0.416 207 S C -0.074 174.770 174.600 0.406 0.000 0.902 207 S CA -0.156 58.242 58.200 0.329 0.000 1.283 207 S CB -1.187 62.175 63.200 0.269 0.000 0.891 207 S HN 0.583 nan 8.310 nan 0.000 0.556 208 I N 1.962 122.692 120.570 0.267 0.000 2.307 208 I HA 0.333 4.520 4.170 0.028 0.000 0.289 208 I C 0.251 176.477 176.117 0.182 0.000 1.021 208 I CA -0.664 60.740 61.300 0.174 0.000 1.224 208 I CB 1.068 39.191 38.000 0.204 0.000 1.376 208 I HN 0.393 nan 8.210 nan 0.000 0.470 209 L N 6.699 127.964 121.223 0.070 0.000 2.360 209 L HA 0.453 4.810 4.340 0.028 0.000 0.276 209 L C 0.238 176.924 176.870 -0.308 0.000 1.121 209 L CA 1.097 55.918 54.840 -0.032 0.000 0.845 209 L CB 0.903 42.965 42.059 0.005 0.000 1.143 209 L HN 0.720 nan 8.230 nan 0.000 0.452 210 S N 1.699 117.042 115.700 -0.595 0.000 2.757 210 S HA 0.633 5.119 4.470 0.028 0.000 0.285 210 S C -0.695 173.429 174.600 -0.792 0.000 1.196 210 S CA -0.069 57.555 58.200 -0.961 0.000 0.856 210 S CB 0.843 63.306 63.200 -1.228 0.000 1.212 210 S HN 0.895 nan 8.310 nan 0.000 0.516 211 T N 0.330 114.518 114.554 -0.610 0.000 2.856 211 T HA 0.408 4.775 4.350 0.028 0.000 0.306 211 T C -0.382 174.391 174.700 0.122 0.000 1.062 211 T CA -0.257 61.623 62.100 -0.365 0.000 1.083 211 T CB 0.404 68.852 68.868 -0.699 0.000 0.984 211 T HN 0.561 nan 8.240 nan 0.000 0.542 212 W N 1.964 123.275 121.300 0.020 0.000 3.038 212 W HA 0.506 5.185 4.660 0.032 0.000 0.347 212 W C -0.469 176.151 176.519 0.167 0.000 1.219 212 W CA -1.613 55.795 57.345 0.105 0.000 1.142 212 W CB 1.623 31.131 29.460 0.079 0.000 1.484 212 W HN 0.914 nan 8.180 nan 0.000 0.586 213 I N 0.531 120.946 120.570 -0.259 0.000 3.138 213 I HA 0.529 4.716 4.170 0.028 0.000 0.288 213 I C 1.189 177.371 176.117 0.108 0.000 1.148 213 I CA 0.813 62.062 61.300 -0.084 0.000 1.315 213 I CB 0.084 37.942 38.000 -0.237 0.000 1.426 213 I HN 0.755 nan 8.210 nan 0.000 0.615 214 G N 1.662 110.494 108.800 0.055 0.000 2.179 214 G HA2 -0.085 3.892 3.960 0.028 0.000 0.257 214 G HA3 -0.085 3.892 3.960 0.028 0.000 0.257 214 G C 0.980 175.869 174.900 -0.018 0.000 1.010 214 G CA 0.412 45.538 45.100 0.043 0.000 0.736 214 G HN 2.219 nan 8.290 nan 0.000 0.513 215 G N -1.446 107.294 108.800 -0.101 0.000 2.305 215 G HA2 0.096 4.073 3.960 0.028 0.000 0.287 215 G HA3 0.096 4.073 3.960 0.028 0.000 0.287 215 G C 0.757 175.485 174.900 -0.286 0.000 1.036 215 G CA 1.603 46.403 45.100 -0.500 0.000 0.887 215 G HN 2.351 nan 8.290 nan 0.000 0.505 216 S N -1.470 114.285 115.700 0.091 0.000 2.786 216 S HA 0.938 5.425 4.470 0.028 0.000 0.302 216 S C 0.035 174.803 174.600 0.280 0.000 1.080 216 S CA 0.373 58.674 58.200 0.169 0.000 0.925 216 S CB 2.263 65.551 63.200 0.146 0.000 1.325 216 S HN 1.613 nan 8.310 nan 0.000 0.576 217 T N -1.864 112.764 114.554 0.124 0.000 2.883 217 T HA 0.864 5.231 4.350 0.028 0.000 0.301 217 T C -1.012 173.652 174.700 -0.060 0.000 1.158 217 T CA -0.899 61.191 62.100 -0.016 0.000 1.007 217 T CB 1.706 70.460 68.868 -0.191 0.000 1.186 217 T HN 0.832 nan 8.240 nan 0.000 0.499 218 R N -0.211 120.240 120.500 -0.083 0.000 2.712 218 R HA 0.677 5.034 4.340 0.028 0.000 0.272 218 R C -1.388 174.901 176.300 -0.018 0.000 1.032 218 R CA -0.778 55.232 56.100 -0.151 0.000 0.874 218 R CB 2.114 32.147 30.300 -0.445 0.000 1.256 218 R HN 0.741 nan 8.270 nan 0.000 0.468 219 S N 1.788 117.456 115.700 -0.053 0.000 2.429 219 S HA 0.716 5.203 4.470 0.028 0.000 0.302 219 S C -0.325 174.229 174.600 -0.077 0.000 1.115 219 S CA -0.617 57.599 58.200 0.027 0.000 1.095 219 S CB 0.074 63.300 63.200 0.044 0.000 0.987 219 S HN 0.448 nan 8.310 nan 0.000 0.474 220 I N 1.094 121.604 120.570 -0.100 0.000 3.264 220 I HA 0.792 4.979 4.170 0.028 0.000 0.315 220 I C -0.751 175.343 176.117 -0.038 0.000 1.154 220 I CA -0.939 60.260 61.300 -0.168 0.000 0.962 220 I CB 2.094 39.882 38.000 -0.354 0.000 1.265 220 I HN 0.406 nan 8.210 nan 0.000 0.463 221 S N 0.065 115.735 115.700 -0.050 0.000 2.536 221 S HA 0.971 5.458 4.470 0.028 0.000 0.287 221 S C -0.363 174.124 174.600 -0.188 0.000 1.101 221 S CA -0.338 57.873 58.200 0.019 0.000 0.950 221 S CB 1.747 65.009 63.200 0.102 0.000 1.056 221 S HN 1.319 nan 8.310 nan 0.000 0.481 222 G N 0.365 109.122 108.800 -0.072 0.000 2.340 222 G HA2 0.309 4.286 3.960 0.028 0.000 0.300 222 G HA3 0.309 4.286 3.960 0.028 0.000 0.300 222 G C 0.316 175.352 174.900 0.227 0.000 1.488 222 G CA -0.029 44.938 45.100 -0.221 0.000 0.878 222 G HN 0.704 nan 8.290 nan 0.000 0.618 223 T N -1.692 113.033 114.554 0.285 0.000 3.007 223 T HA -0.027 4.340 4.350 0.028 0.000 0.270 223 T C 2.319 177.112 174.700 0.155 0.000 1.107 223 T CA 2.134 64.377 62.100 0.239 0.000 1.118 223 T CB -0.121 68.853 68.868 0.177 0.000 0.889 223 T HN 0.483 nan 8.240 nan 0.000 0.506 224 S N 1.281 117.062 115.700 0.135 0.000 2.402 224 S HA -0.052 4.435 4.470 0.028 0.000 0.233 224 S C 1.752 176.412 174.600 0.100 0.000 1.030 224 S CA 1.501 59.783 58.200 0.136 0.000 1.003 224 S CB -0.383 62.952 63.200 0.224 0.000 0.813 224 S HN 0.398 nan 8.310 nan 0.000 0.477 225 M N 0.405 120.088 119.600 0.139 0.000 2.466 225 M HA 0.316 4.813 4.480 0.028 0.000 0.265 225 M C 2.170 178.628 176.300 0.264 0.000 1.122 225 M CA 0.685 56.092 55.300 0.178 0.000 1.157 225 M CB -0.762 31.965 32.600 0.212 0.000 1.352 225 M HN 0.254 nan 8.290 nan 0.000 0.464 226 A N -0.456 122.507 122.820 0.237 0.000 1.898 226 A HA -0.137 4.200 4.320 0.028 0.000 0.216 226 A C 2.242 179.942 177.584 0.194 0.000 1.181 226 A CA 2.239 54.406 52.037 0.216 0.000 0.620 226 A CB -1.278 17.818 19.000 0.161 0.000 0.819 226 A HN 0.446 nan 8.150 nan 0.000 0.442 227 T N 0.932 115.567 114.554 0.135 0.000 2.635 227 T HA -0.116 4.251 4.350 0.028 0.000 0.267 227 T C -0.215 174.533 174.700 0.079 0.000 1.040 227 T CA 1.903 64.059 62.100 0.094 0.000 1.156 227 T CB -1.257 67.659 68.868 0.080 0.000 0.863 227 T HN 0.523 nan 8.240 nan 0.000 0.430 228 P HA -0.101 nan 4.420 nan 0.000 0.225 228 P C 1.117 178.368 177.300 -0.082 0.000 1.148 228 P CA 1.192 64.274 63.100 -0.030 0.000 0.779 228 P CB -0.182 31.467 31.700 -0.085 0.000 0.780 229 H N -0.284 118.761 119.070 -0.042 0.000 2.326 229 H HA -0.032 4.540 4.556 0.027 0.000 0.301 229 H C 2.072 177.385 175.328 -0.025 0.000 1.081 229 H CA 1.217 57.223 56.048 -0.070 0.000 1.334 229 H CB -0.534 29.174 29.762 -0.090 0.000 1.385 229 H HN -0.004 nan 8.280 nan 0.000 0.504 230 V N 1.161 121.161 119.914 0.144 0.000 2.358 230 V HA -0.208 3.929 4.120 0.028 0.000 0.246 230 V C 2.846 178.991 176.094 0.085 0.000 1.047 230 V CA 1.382 63.746 62.300 0.108 0.000 1.035 230 V CB -0.947 30.933 31.823 0.094 0.000 0.658 230 V HN 0.430 nan 8.190 nan 0.000 0.452 231 A N 0.777 123.635 122.820 0.063 0.000 1.865 231 A HA -0.129 4.208 4.320 0.028 0.000 0.217 231 A C 2.452 180.063 177.584 0.045 0.000 1.191 231 A CA 2.109 54.178 52.037 0.053 0.000 0.623 231 A CB -1.385 17.640 19.000 0.043 0.000 0.826 231 A HN 0.518 nan 8.150 nan 0.000 0.444 232 G N -0.286 108.520 108.800 0.012 0.000 2.440 232 G HA2 -0.178 3.799 3.960 0.028 0.000 0.218 232 G HA3 -0.178 3.799 3.960 0.028 0.000 0.218 232 G C 1.492 176.428 174.900 0.059 0.000 1.154 232 G CA 1.282 46.383 45.100 0.002 0.000 0.767 232 G HN 0.525 nan 8.290 nan 0.000 0.552 233 L N 1.428 122.693 121.223 0.070 0.000 2.046 233 L HA 0.119 4.476 4.340 0.028 0.000 0.208 233 L C 3.027 180.013 176.870 0.193 0.000 1.077 233 L CA 2.215 57.131 54.840 0.127 0.000 0.747 233 L CB -0.811 41.321 42.059 0.121 0.000 0.896 233 L HN 0.234 nan 8.230 nan 0.000 0.432 234 A N -0.423 122.480 122.820 0.139 0.000 1.877 234 A HA -0.103 4.234 4.320 0.028 0.000 0.216 234 A C 2.474 180.114 177.584 0.094 0.000 1.186 234 A CA 1.926 54.033 52.037 0.116 0.000 0.620 234 A CB -1.247 17.808 19.000 0.091 0.000 0.822 234 A HN 0.595 nan 8.150 nan 0.000 0.443 235 A N -1.320 121.555 122.820 0.092 0.000 1.908 235 A HA -0.154 4.183 4.320 0.028 0.000 0.218 235 A C 2.164 179.796 177.584 0.081 0.000 1.181 235 A CA 1.776 53.853 52.037 0.068 0.000 0.627 235 A CB -0.905 18.125 19.000 0.051 0.000 0.818 235 A HN 0.822 nan 8.150 nan 0.000 0.445 236 Y N 0.425 120.724 120.300 -0.002 0.000 2.145 236 Y HA -0.161 4.408 4.550 0.031 0.000 0.286 236 Y C 1.908 177.805 175.900 -0.004 0.000 1.145 236 Y CA 1.998 60.098 58.100 0.000 0.000 1.148 236 Y CB -0.289 38.185 38.460 0.022 0.000 0.981 236 Y HN 0.202 nan 8.280 nan 0.000 0.507 237 L N -0.503 120.770 121.223 0.083 0.000 2.141 237 L HA -0.213 4.144 4.340 0.028 0.000 0.209 237 L C 2.418 179.193 176.870 -0.159 0.000 1.094 237 L CA 1.304 56.102 54.840 -0.070 0.000 0.763 237 L CB -0.415 41.662 42.059 0.031 0.000 0.908 237 L HN 0.356 nan 8.230 nan 0.000 0.437 238 M N -0.708 118.837 119.600 -0.092 0.000 2.132 238 M HA -0.143 4.354 4.480 0.028 0.000 0.263 238 M C 2.401 178.639 176.300 -0.104 0.000 1.065 238 M CA 2.158 57.403 55.300 -0.092 0.000 1.122 238 M CB -0.553 32.023 32.600 -0.040 0.000 1.365 238 M HN 0.354 nan 8.290 nan 0.000 0.411 239 T N -0.806 113.680 114.554 -0.113 0.000 2.867 239 T HA -0.047 4.320 4.350 0.028 0.000 0.268 239 T C 1.678 176.283 174.700 -0.157 0.000 1.057 239 T CA 0.850 62.880 62.100 -0.117 0.000 1.136 239 T CB -0.596 68.206 68.868 -0.109 0.000 0.874 239 T HN 0.346 nan 8.240 nan 0.000 0.466 240 L N 0.800 121.881 121.223 -0.237 0.000 2.465 240 L HA 0.212 4.569 4.340 0.028 0.000 0.224 240 L C 2.187 178.968 176.870 -0.148 0.000 1.145 240 L CA 0.742 55.448 54.840 -0.223 0.000 0.834 240 L CB -0.774 41.097 42.059 -0.312 0.000 0.944 240 L HN 0.671 nan 8.230 nan 0.000 0.451 241 G N -0.443 108.273 108.800 -0.140 0.000 2.143 241 G HA2 -0.272 3.705 3.960 0.028 0.000 0.249 241 G HA3 -0.272 3.705 3.960 0.028 0.000 0.249 241 G C 1.050 175.865 174.900 -0.142 0.000 0.981 241 G CA 0.324 45.356 45.100 -0.114 0.000 0.665 241 G HN 0.201 nan 8.290 nan 0.000 0.528 242 K N -0.508 119.764 120.400 -0.214 0.000 2.228 242 K HA 0.140 4.477 4.320 0.028 0.000 0.202 242 K C 1.256 177.572 176.600 -0.474 0.000 1.051 242 K CA 1.452 57.546 56.287 -0.322 0.000 0.960 242 K CB 0.099 32.344 32.500 -0.426 0.000 0.743 242 K HN 0.512 nan 8.250 nan 0.000 0.458 243 T N -0.620 113.700 114.554 -0.390 0.000 2.671 243 T HA 0.322 4.689 4.350 0.028 0.000 0.300 243 T C -1.331 173.282 174.700 -0.146 0.000 1.238 243 T CA -0.499 61.416 62.100 -0.308 0.000 1.020 243 T CB 1.640 70.234 68.868 -0.457 0.000 1.503 243 T HN 0.250 nan 8.240 nan 0.000 0.497 244 T N -1.320 113.187 114.554 -0.079 0.000 2.838 244 T HA 0.749 5.116 4.350 0.028 0.000 0.292 244 T C 1.393 176.087 174.700 -0.011 0.000 1.113 244 T CA 0.011 62.088 62.100 -0.038 0.000 1.008 244 T CB 0.986 69.840 68.868 -0.023 0.000 1.259 244 T HN 0.746 nan 8.240 nan 0.000 0.520 245 A N 0.385 123.206 122.820 0.001 0.000 1.933 245 A HA 0.284 4.621 4.320 0.028 0.000 0.218 245 A C 2.476 180.072 177.584 0.020 0.000 1.175 245 A CA 1.902 53.948 52.037 0.015 0.000 0.628 245 A CB -1.474 17.536 19.000 0.015 0.000 0.814 245 A HN 1.331 nan 8.150 nan 0.000 0.444 246 A N -0.269 122.560 122.820 0.015 0.000 2.066 246 A HA 0.072 4.409 4.320 0.028 0.000 0.218 246 A C 2.118 179.722 177.584 0.032 0.000 1.157 246 A CA 1.874 53.922 52.037 0.019 0.000 0.670 246 A CB -0.400 18.607 19.000 0.013 0.000 0.804 246 A HN 0.919 nan 8.150 nan 0.000 0.453 247 S N -1.862 113.861 115.700 0.038 0.000 2.603 247 S HA 0.515 5.002 4.470 0.028 0.000 0.232 247 S C 1.660 176.322 174.600 0.103 0.000 1.016 247 S CA 0.531 58.770 58.200 0.064 0.000 0.976 247 S CB 0.194 63.430 63.200 0.060 0.000 0.921 247 S HN 0.637 nan 8.310 nan 0.000 0.516 248 A N 1.277 124.146 122.820 0.081 0.000 1.902 248 A HA -0.086 4.251 4.320 0.028 0.000 0.217 248 A C 2.374 180.055 177.584 0.162 0.000 1.181 248 A CA 1.455 53.560 52.037 0.114 0.000 0.623 248 A CB -1.483 17.559 19.000 0.069 0.000 0.818 248 A HN 0.663 nan 8.150 nan 0.000 0.443 249 c N -0.525 118.142 118.600 0.113 0.000 2.413 249 c HA -0.135 4.452 4.570 0.028 0.000 0.277 249 c C 2.868 177.022 174.090 0.107 0.000 1.228 249 c CA 1.533 57.922 56.329 0.100 0.000 1.731 249 c CB -1.367 41.184 42.510 0.068 0.000 2.042 249 c HN 0.666 nan 8.230 nan 0.000 0.468 250 R N -1.308 119.254 120.500 0.102 0.000 2.096 250 R HA -0.195 4.162 4.340 0.028 0.000 0.240 250 R C 2.247 178.615 176.300 0.114 0.000 1.139 250 R CA 2.419 58.576 56.100 0.094 0.000 0.952 250 R CB -0.844 29.508 30.300 0.087 0.000 0.854 250 R HN 0.792 nan 8.270 nan 0.000 0.436 251 Y N 1.211 121.538 120.300 0.045 0.000 2.165 251 Y HA -0.235 4.331 4.550 0.028 0.000 0.286 251 Y C 1.972 177.909 175.900 0.063 0.000 1.155 251 Y CA 1.680 59.810 58.100 0.050 0.000 1.164 251 Y CB -0.153 38.334 38.460 0.046 0.000 0.978 251 Y HN -0.012 nan 8.280 nan 0.000 0.513 252 I N -0.095 120.587 120.570 0.186 0.000 2.226 252 I HA -0.323 3.864 4.170 0.028 0.000 0.245 252 I C 2.696 178.839 176.117 0.044 0.000 1.100 252 I CA 1.145 62.519 61.300 0.124 0.000 1.374 252 I CB -0.773 37.332 38.000 0.176 0.000 1.057 252 I HN 0.346 nan 8.210 nan 0.000 0.413 253 A N 0.676 123.526 122.820 0.050 0.000 1.883 253 A HA -0.272 4.065 4.320 0.028 0.000 0.217 253 A C 1.945 179.530 177.584 0.001 0.000 1.186 253 A CA 2.272 54.333 52.037 0.040 0.000 0.624 253 A CB -0.730 18.297 19.000 0.045 0.000 0.822 253 A HN 0.344 nan 8.150 nan 0.000 0.444 254 D N -0.460 119.911 120.400 -0.049 0.000 2.133 254 D HA -0.120 4.537 4.640 0.028 0.000 0.195 254 D C 1.965 178.195 176.300 -0.117 0.000 0.997 254 D CA 2.111 56.057 54.000 -0.090 0.000 0.840 254 D CB -0.450 40.260 40.800 -0.149 0.000 0.947 254 D HN 0.634 nan 8.370 nan 0.000 0.452 255 T N -2.490 111.951 114.554 -0.188 0.000 3.105 255 T HA 0.543 4.910 4.350 0.028 0.000 0.253 255 T C 0.719 175.463 174.700 0.073 0.000 1.047 255 T CA -0.150 61.870 62.100 -0.134 0.000 0.944 255 T CB 0.170 68.834 68.868 -0.339 0.000 1.016 255 T HN 0.111 nan 8.240 nan 0.000 0.544 256 A N 1.821 124.692 122.820 0.086 0.000 2.406 256 A HA 0.380 4.717 4.320 0.028 0.000 0.243 256 A C 0.241 177.924 177.584 0.164 0.000 1.082 256 A CA -0.538 51.597 52.037 0.164 0.000 0.786 256 A CB -0.336 18.736 19.000 0.119 0.000 1.029 256 A HN 0.611 nan 8.150 nan 0.000 0.495 257 N N 0.663 119.440 118.700 0.129 0.000 2.468 257 N HA 0.242 4.999 4.740 0.028 0.000 0.265 257 N C -0.620 174.904 175.510 0.024 0.000 1.199 257 N CA 0.537 53.589 53.050 0.003 0.000 0.928 257 N CB 0.441 38.871 38.487 -0.095 0.000 1.059 257 N HN 0.521 nan 8.380 nan 0.000 0.467 258 K N 1.105 121.511 120.400 0.010 0.000 2.345 258 K HA 0.415 4.752 4.320 0.028 0.000 0.255 258 K C 0.501 177.099 176.600 -0.004 0.000 0.934 258 K CA -0.851 55.444 56.287 0.014 0.000 0.801 258 K CB 2.016 34.529 32.500 0.021 0.000 1.137 258 K HN 0.685 nan 8.250 nan 0.000 0.424 259 G N 2.238 111.033 108.800 -0.009 0.000 2.148 259 G HA2 -0.234 3.743 3.960 0.028 0.000 0.254 259 G HA3 -0.234 3.743 3.960 0.028 0.000 0.254 259 G C 0.109 174.989 174.900 -0.033 0.000 0.981 259 G CA 0.352 45.440 45.100 -0.020 0.000 0.670 259 G HN 0.733 nan 8.290 nan 0.000 0.528 260 D N -0.325 120.050 120.400 -0.043 0.000 2.367 260 D HA 0.197 4.854 4.640 0.028 0.000 0.207 260 D C 1.547 177.806 176.300 -0.068 0.000 1.034 260 D CA 0.120 54.090 54.000 -0.049 0.000 0.861 260 D CB 0.408 41.179 40.800 -0.047 0.000 0.943 260 D HN 0.460 nan 8.370 nan 0.000 0.515 261 L N 1.149 122.310 121.223 -0.104 0.000 2.375 261 L HA 0.239 4.596 4.340 0.028 0.000 0.271 261 L C 0.834 177.621 176.870 -0.138 0.000 1.107 261 L CA -0.429 54.318 54.840 -0.156 0.000 0.806 261 L CB 1.379 43.259 42.059 -0.298 0.000 1.146 261 L HN -0.099 nan 8.230 nan 0.000 0.447 262 S N 0.661 116.283 115.700 -0.130 0.000 2.681 262 S HA 0.330 4.817 4.470 0.028 0.000 0.299 262 S C 0.301 174.826 174.600 -0.126 0.000 1.113 262 S CA -0.660 57.478 58.200 -0.103 0.000 1.013 262 S CB 1.477 64.632 63.200 -0.074 0.000 1.076 262 S HN 0.721 nan 8.310 nan 0.000 0.534 263 N N -0.322 118.319 118.700 -0.099 0.000 2.721 263 N HA -0.128 4.629 4.740 0.028 0.000 0.249 263 N C -0.948 174.488 175.510 -0.124 0.000 1.072 263 N CA 0.399 53.389 53.050 -0.100 0.000 0.710 263 N CB -1.427 37.005 38.487 -0.093 0.000 0.993 263 N HN 0.650 nan 8.380 nan 0.000 0.547 264 I N 1.255 121.750 120.570 -0.126 0.000 2.337 264 I HA 0.262 4.449 4.170 0.028 0.000 0.291 264 I C -1.440 174.639 176.117 -0.063 0.000 1.046 264 I CA -1.838 59.395 61.300 -0.112 0.000 1.324 264 I CB 0.265 38.187 38.000 -0.130 0.000 1.409 264 I HN 0.049 nan 8.210 nan 0.000 0.494 265 P HA 0.037 nan 4.420 nan 0.000 0.269 265 P C -0.200 177.123 177.300 0.038 0.000 1.209 265 P CA -0.335 62.708 63.100 -0.094 0.000 0.776 265 P CB 0.336 31.843 31.700 -0.322 0.000 0.876 266 F N 2.133 122.055 119.950 -0.048 0.000 2.604 266 F HA 0.227 4.771 4.527 0.028 0.000 0.393 266 F C 1.591 177.406 175.800 0.026 0.000 1.043 266 F CA 2.171 60.166 58.000 -0.008 0.000 1.227 266 F CB -0.444 38.551 39.000 -0.009 0.000 1.016 266 F HN 0.651 nan 8.300 nan 0.000 0.556 267 G N 2.828 111.344 108.800 -0.473 0.000 2.179 267 G HA2 -0.218 3.759 3.960 0.028 0.000 0.220 267 G HA3 -0.218 3.759 3.960 0.028 0.000 0.220 267 G C 0.250 175.103 174.900 -0.077 0.000 0.990 267 G CA 0.014 44.948 45.100 -0.277 0.000 0.646 267 G HN 0.829 nan 8.290 nan 0.000 0.517 268 T N 1.501 116.046 114.554 -0.015 0.000 2.867 268 T HA 0.577 4.944 4.350 0.028 0.000 0.282 268 T C 0.805 175.560 174.700 0.091 0.000 1.000 268 T CA 0.150 62.313 62.100 0.104 0.000 1.042 268 T CB 2.105 71.103 68.868 0.216 0.000 0.973 268 T HN 1.347 nan 8.240 nan 0.000 0.465 269 V N 2.143 122.141 119.914 0.140 0.000 2.763 269 V HA 0.211 4.348 4.120 0.028 0.000 0.306 269 V C 0.418 176.633 176.094 0.201 0.000 1.059 269 V CA -0.399 61.984 62.300 0.138 0.000 1.138 269 V CB 0.007 31.909 31.823 0.132 0.000 0.940 269 V HN 0.958 nan 8.190 nan 0.000 0.489 270 N N 4.071 122.825 118.700 0.089 0.000 3.091 270 N HA 0.576 5.333 4.740 0.028 0.000 0.255 270 N C -1.112 174.435 175.510 0.061 0.000 1.204 270 N CA -0.483 52.583 53.050 0.028 0.000 0.990 270 N CB 0.117 38.587 38.487 -0.028 0.000 1.260 270 N HN 0.774 nan 8.380 nan 0.000 0.502 271 L N 2.237 123.554 121.223 0.157 0.000 2.436 271 L HA 0.522 4.879 4.340 0.028 0.000 0.268 271 L C -1.269 175.727 176.870 0.210 0.000 0.974 271 L CA -1.004 53.926 54.840 0.150 0.000 0.826 271 L CB 2.028 44.173 42.059 0.143 0.000 1.291 271 L HN 0.216 nan 8.230 nan 0.000 0.406 272 L N 3.003 124.313 121.223 0.146 0.000 2.333 272 L HA 0.794 5.150 4.340 0.028 0.000 0.280 272 L C 0.250 177.220 176.870 0.167 0.000 1.004 272 L CA -0.200 54.734 54.840 0.158 0.000 0.820 272 L CB 1.637 43.749 42.059 0.088 0.000 1.247 272 L HN 0.711 nan 8.230 nan 0.000 0.416 273 A N 4.265 127.187 122.820 0.171 0.000 2.565 273 A HA 0.314 4.651 4.320 0.028 0.000 0.237 273 A C -1.184 176.551 177.584 0.252 0.000 1.053 273 A CA 0.533 52.678 52.037 0.181 0.000 0.755 273 A CB -0.313 18.773 19.000 0.143 0.000 0.980 273 A HN 0.811 nan 8.150 nan 0.000 0.506 274 Y N 1.802 122.162 120.300 0.100 0.000 2.442 274 Y HA 0.296 4.863 4.550 0.028 0.000 0.330 274 Y C 0.501 176.493 175.900 0.154 0.000 1.100 274 Y CA -1.066 57.103 58.100 0.115 0.000 1.034 274 Y CB 1.060 39.578 38.460 0.098 0.000 1.285 274 Y HN 0.826 nan 8.280 nan 0.000 0.440 275 N N 3.050 121.683 118.700 -0.112 0.000 2.412 275 N HA -0.056 4.701 4.740 0.028 0.000 0.184 275 N C -0.517 174.857 175.510 -0.227 0.000 1.101 275 N CA 0.512 53.521 53.050 -0.069 0.000 0.881 275 N CB -0.091 38.394 38.487 -0.003 0.000 0.969 275 N HN 0.747 nan 8.380 nan 0.000 0.459 276 N N -0.121 117.965 118.700 -1.023 0.000 2.708 276 N HA -0.266 4.491 4.740 0.028 0.000 0.249 276 N C -1.210 174.219 175.510 -0.135 0.000 1.097 276 N CA 0.591 53.184 53.050 -0.761 0.000 0.710 276 N CB -1.304 36.987 38.487 -0.326 0.000 1.032 276 N HN 0.517 nan 8.380 nan 0.000 0.551 277 Y N 1.369 121.599 120.300 -0.117 0.000 2.402 277 Y HA 0.309 4.875 4.550 0.026 0.000 0.333 277 Y C 0.534 176.454 175.900 0.033 0.000 1.076 277 Y CA 0.154 58.279 58.100 0.041 0.000 1.299 277 Y CB 0.433 38.966 38.460 0.121 0.000 1.197 277 Y HN 0.218 nan 8.280 nan 0.000 0.517 278 Q N 5.642 125.118 119.800 -0.540 0.000 2.398 278 Q HA 0.753 5.110 4.340 0.028 0.000 0.251 278 Q C 0.069 175.497 176.000 -0.954 0.000 0.999 278 Q CA -0.356 55.122 55.803 -0.542 0.000 0.874 278 Q CB 0.422 nan 28.738 nan 0.000 1.215 278 Q HN 1.131 nan 8.270 nan 0.000 0.470 279 A N 0.000 122.294 122.820 -0.877 0.000 2.254 279 A HA 0.000 4.337 4.320 0.028 0.000 0.244 279 A CA 0.000 51.670 52.037 -0.612 0.000 0.836 279 A CB 0.000 18.795 19.000 -0.342 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486