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 3d9q_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 0.000 177.375 177.584 -0.349 0.000 1.274 1 A CA 0.000 51.766 52.037 -0.451 0.000 0.836 1 A CB 0.000 18.405 19.000 -0.992 0.000 0.831 2 A N 0.909 123.631 122.820 -0.163 0.000 2.374 2 A HA 0.776 5.114 4.320 0.030 0.000 0.305 2 A C -0.677 176.886 177.584 -0.035 0.000 1.053 2 A CA -0.287 51.727 52.037 -0.038 0.000 0.726 2 A CB 1.450 20.543 19.000 0.155 0.000 1.229 2 A HN 1.074 nan 8.150 nan 0.000 0.431 3 Q N 2.271 122.062 119.800 -0.016 0.000 2.381 3 Q HA 0.462 4.820 4.340 0.030 0.000 0.263 3 Q C -0.206 175.785 176.000 -0.015 0.000 1.030 3 Q CA -0.440 55.389 55.803 0.043 0.000 0.772 3 Q CB 0.976 29.804 28.738 0.150 0.000 1.232 3 Q HN 0.859 nan 8.270 nan 0.000 0.476 4 T N 1.210 115.757 114.554 -0.013 0.000 2.899 4 T HA 0.198 4.566 4.350 0.030 0.000 0.295 4 T C 0.454 175.152 174.700 -0.004 0.000 1.033 4 T CA -0.398 61.694 62.100 -0.013 0.000 1.084 4 T CB 0.446 69.319 68.868 0.007 0.000 0.979 4 T HN 0.814 nan 8.240 nan 0.000 0.532 5 N N -0.159 118.544 118.700 0.006 0.000 2.725 5 N HA -0.162 4.596 4.740 0.030 0.000 0.251 5 N C 0.155 175.672 175.510 0.012 0.000 1.031 5 N CA 0.816 53.877 53.050 0.018 0.000 0.720 5 N CB -1.592 36.907 38.487 0.020 0.000 0.930 5 N HN 1.101 nan 8.380 nan 0.000 0.543 6 A N 0.276 123.101 122.820 0.008 0.000 2.313 6 A HA 0.554 4.891 4.320 0.030 0.000 0.261 6 A C -1.746 175.845 177.584 0.012 0.000 1.090 6 A CA -0.907 51.124 52.037 -0.010 0.000 0.807 6 A CB 0.162 19.165 19.000 0.004 0.000 1.055 6 A HN 0.012 nan 8.150 nan 0.000 0.492 7 P HA -0.078 nan 4.420 nan 0.000 0.266 7 P C 1.013 178.299 177.300 -0.024 0.000 1.193 7 P CA -0.074 63.034 63.100 0.013 0.000 0.770 7 P CB 0.258 31.942 31.700 -0.026 0.000 0.836 8 W N 2.803 124.100 121.300 -0.004 0.000 2.342 8 W HA -0.145 4.531 4.660 0.026 0.000 0.297 8 W C 1.320 177.813 176.519 -0.043 0.000 1.213 8 W CA 1.426 58.750 57.345 -0.034 0.000 1.251 8 W CB -2.039 27.383 29.460 -0.064 0.000 1.136 8 W HN 0.404 nan 8.180 nan 0.000 0.526 9 G N 2.274 110.437 108.800 -1.062 0.000 2.440 9 G HA2 -0.236 3.742 3.960 0.030 0.000 0.218 9 G HA3 -0.236 3.742 3.960 0.030 0.000 0.218 9 G C 1.837 176.476 174.900 -0.436 0.000 1.154 9 G CA 1.605 46.053 45.100 -1.088 0.000 0.767 9 G HN 0.303 nan 8.290 nan 0.000 0.552 10 L N 0.557 121.573 121.223 -0.346 0.000 2.017 10 L HA -0.064 4.294 4.340 0.030 0.000 0.208 10 L C 3.440 180.133 176.870 -0.296 0.000 1.073 10 L CA 1.097 55.600 54.840 -0.561 0.000 0.745 10 L CB -0.603 40.989 42.059 -0.778 0.000 0.894 10 L HN 0.321 nan 8.230 nan 0.000 0.432 11 A N 0.170 122.946 122.820 -0.074 0.000 1.908 11 A HA -0.263 4.075 4.320 0.030 0.000 0.218 11 A C 2.355 180.031 177.584 0.153 0.000 1.181 11 A CA 1.892 53.989 52.037 0.099 0.000 0.627 11 A CB -0.492 18.570 19.000 0.103 0.000 0.818 11 A HN 0.262 nan 8.150 nan 0.000 0.445 12 R N 0.141 120.706 120.500 0.108 0.000 2.081 12 R HA 0.039 4.397 4.340 0.030 0.000 0.235 12 R C 1.724 178.120 176.300 0.159 0.000 1.131 12 R CA 1.472 57.664 56.100 0.154 0.000 0.960 12 R CB -0.597 29.819 30.300 0.192 0.000 0.856 12 R HN 0.544 nan 8.270 nan 0.000 0.436 13 I N 0.462 121.094 120.570 0.104 0.000 2.756 13 I HA -0.147 4.041 4.170 0.030 0.000 0.262 13 I C 0.828 177.167 176.117 0.369 0.000 1.225 13 I CA 1.482 62.891 61.300 0.183 0.000 1.472 13 I CB -0.250 37.786 38.000 0.061 0.000 1.094 13 I HN 0.261 nan 8.210 nan 0.000 0.454 14 S N -1.950 114.002 115.700 0.420 0.000 2.601 14 S HA 0.198 4.686 4.470 0.030 0.000 0.244 14 S C 0.384 175.349 174.600 0.609 0.000 1.001 14 S CA -0.564 57.956 58.200 0.535 0.000 0.984 14 S CB 0.358 63.895 63.200 0.561 0.000 0.842 14 S HN 0.155 nan 8.310 nan 0.000 0.474 15 S N 1.075 117.060 115.700 0.475 0.000 2.542 15 S HA 0.515 5.003 4.470 0.030 0.000 0.293 15 S C 0.928 175.489 174.600 -0.065 0.000 1.089 15 S CA -0.135 58.228 58.200 0.271 0.000 0.961 15 S CB 1.614 64.940 63.200 0.210 0.000 1.062 15 S HN 0.428 nan 8.310 nan 0.000 0.483 16 T N 0.212 114.689 114.554 -0.129 0.000 3.113 16 T HA 0.215 4.583 4.350 0.030 0.000 0.256 16 T C 0.595 175.217 174.700 -0.131 0.000 1.131 16 T CA 0.400 62.333 62.100 -0.279 0.000 1.074 16 T CB -0.450 68.315 68.868 -0.172 0.000 0.944 16 T HN 0.696 nan 8.240 nan 0.000 0.516 17 S N 0.781 116.457 115.700 -0.041 0.000 2.546 17 S HA 0.699 5.187 4.470 0.030 0.000 0.274 17 S C -3.322 171.293 174.600 0.024 0.000 1.121 17 S CA -1.672 56.523 58.200 -0.010 0.000 0.887 17 S CB 2.462 65.665 63.200 0.006 0.000 1.094 17 S HN 0.027 nan 8.310 nan 0.000 0.474 18 P HA 0.488 nan 4.420 nan 0.000 0.275 18 P C 0.875 178.183 177.300 0.014 0.000 1.266 18 P CA 0.602 63.710 63.100 0.013 0.000 0.793 18 P CB 0.166 31.848 31.700 -0.030 0.000 1.074 19 G N -1.417 107.377 108.800 -0.011 0.000 2.141 19 G HA2 -0.160 3.818 3.960 0.030 0.000 0.231 19 G HA3 -0.160 3.818 3.960 0.030 0.000 0.231 19 G C 0.226 175.149 174.900 0.039 0.000 0.984 19 G CA 0.358 45.454 45.100 -0.006 0.000 0.660 19 G HN 0.939 nan 8.290 nan 0.000 0.525 20 T N -2.250 112.348 114.554 0.073 0.000 2.952 20 T HA 0.747 5.114 4.350 0.030 0.000 0.286 20 T C 1.039 175.799 174.700 0.100 0.000 1.024 20 T CA 0.593 62.751 62.100 0.097 0.000 1.029 20 T CB 1.943 70.894 68.868 0.139 0.000 1.094 20 T HN 1.134 nan 8.240 nan 0.000 0.515 21 S N -0.979 114.770 115.700 0.081 0.000 2.780 21 S HA 0.281 4.769 4.470 0.030 0.000 0.248 21 S C 0.175 174.786 174.600 0.018 0.000 1.036 21 S CA -0.543 57.696 58.200 0.065 0.000 1.061 21 S CB -0.028 63.208 63.200 0.060 0.000 1.037 21 S HN 0.769 nan 8.310 nan 0.000 0.584 22 T N 2.813 117.343 114.554 -0.040 0.000 2.794 22 T HA 0.443 4.811 4.350 0.030 0.000 0.280 22 T C -1.510 172.977 174.700 -0.355 0.000 0.987 22 T CA -0.304 61.661 62.100 -0.225 0.000 0.993 22 T CB 0.955 69.611 68.868 -0.354 0.000 0.939 22 T HN 0.312 nan 8.240 nan 0.000 0.449 23 Y N 3.748 123.819 120.300 -0.381 0.000 2.341 23 Y HA 0.474 5.040 4.550 0.028 0.000 0.340 23 Y C -1.421 174.337 175.900 -0.236 0.000 0.997 23 Y CA -2.090 55.868 58.100 -0.238 0.000 1.149 23 Y CB 0.187 38.594 38.460 -0.088 0.000 1.171 23 Y HN 0.582 nan 8.280 nan 0.000 0.494 24 Y N 7.439 127.749 120.300 0.017 0.000 2.352 24 Y HA 0.506 5.075 4.550 0.032 0.000 0.339 24 Y C -0.965 174.727 175.900 -0.347 0.000 0.992 24 Y CA -0.881 57.180 58.100 -0.065 0.000 1.100 24 Y CB 1.067 39.674 38.460 0.245 0.000 1.192 24 Y HN 0.551 nan 8.280 nan 0.000 0.458 25 Y N -0.752 119.134 120.300 -0.690 0.000 2.592 25 Y HA 0.355 4.921 4.550 0.027 0.000 0.334 25 Y C -1.216 174.044 175.900 -1.067 0.000 1.136 25 Y CA -1.884 55.579 58.100 -1.062 0.000 1.042 25 Y CB 0.896 38.785 38.460 -0.952 0.000 1.325 25 Y HN 0.551 nan 8.280 nan 0.000 0.457 26 D N 2.682 122.623 120.400 -0.766 0.000 2.424 26 D HA -0.016 4.641 4.640 0.030 0.000 0.244 26 D C 0.697 176.969 176.300 -0.047 0.000 1.134 26 D CA 0.273 54.079 54.000 -0.323 0.000 0.881 26 D CB 1.158 41.907 40.800 -0.085 0.000 1.191 26 D HN 0.822 nan 8.370 nan 0.000 0.445 27 E N 1.995 122.138 120.200 -0.095 0.000 2.333 27 E HA -0.170 4.197 4.350 0.030 0.000 0.198 27 E C 1.830 178.474 176.600 0.074 0.000 1.007 27 E CA 0.601 56.991 56.400 -0.016 0.000 0.845 27 E CB -0.337 29.338 29.700 -0.042 0.000 0.766 27 E HN 0.527 nan 8.360 nan 0.000 0.507 28 S N 1.589 117.310 115.700 0.035 0.000 2.383 28 S HA -0.027 4.461 4.470 0.030 0.000 0.229 28 S C 1.644 176.278 174.600 0.057 0.000 1.030 28 S CA 1.010 59.217 58.200 0.013 0.000 1.002 28 S CB -0.470 62.696 63.200 -0.056 0.000 0.829 28 S HN 0.473 nan 8.310 nan 0.000 0.467 29 A N 0.556 123.474 122.820 0.162 0.000 2.783 29 A HA 0.114 4.452 4.320 0.030 0.000 0.292 29 A C 1.616 179.275 177.584 0.125 0.000 1.495 29 A CA 1.051 53.224 52.037 0.226 0.000 0.787 29 A CB -2.373 16.732 19.000 0.175 0.000 1.017 29 A HN 2.324 nan 8.150 nan 0.000 0.516 30 G N -2.125 106.725 108.800 0.085 0.000 2.155 30 G HA2 -0.283 3.695 3.960 0.030 0.000 0.257 30 G HA3 -0.283 3.695 3.960 0.030 0.000 0.257 30 G C 0.108 175.005 174.900 -0.005 0.000 0.983 30 G CA 1.335 46.454 45.100 0.032 0.000 0.676 30 G HN 1.859 nan 8.290 nan 0.000 0.528 31 Q N -0.458 119.338 119.800 -0.006 0.000 2.315 31 Q HA 0.403 4.761 4.340 0.030 0.000 0.289 31 Q C 1.628 177.615 176.000 -0.023 0.000 1.044 31 Q CA 1.881 57.674 55.803 -0.015 0.000 0.920 31 Q CB -0.009 28.724 28.738 -0.009 0.000 1.214 31 Q HN 1.673 nan 8.270 nan 0.000 0.392 32 G N 2.143 110.930 108.800 -0.021 0.000 2.176 32 G HA2 -0.293 3.684 3.960 0.030 0.000 0.253 32 G HA3 -0.293 3.684 3.960 0.030 0.000 0.253 32 G C 0.010 174.904 174.900 -0.009 0.000 0.979 32 G CA 0.353 45.445 45.100 -0.014 0.000 0.641 32 G HN 0.959 nan 8.290 nan 0.000 0.530 33 S N -1.356 114.334 115.700 -0.018 0.000 2.722 33 S HA 0.815 5.302 4.470 0.030 0.000 0.292 33 S C -0.010 174.575 174.600 -0.026 0.000 1.135 33 S CA -0.197 57.999 58.200 -0.007 0.000 1.003 33 S CB 2.679 65.875 63.200 -0.007 0.000 1.067 33 S HN 0.937 nan 8.310 nan 0.000 0.546 34 c N 1.002 119.606 118.600 0.006 0.000 2.626 34 c HA 0.805 5.393 4.570 0.030 0.000 0.310 34 c C -0.714 173.368 174.090 -0.012 0.000 1.191 34 c CA -0.600 55.698 56.329 -0.052 0.000 1.517 34 c CB 1.197 43.802 42.510 0.157 0.000 2.102 34 c HN 0.762 nan 8.230 nan 0.000 0.479 35 V N 2.510 122.343 119.914 -0.136 0.000 2.483 35 V HA 0.363 4.501 4.120 0.030 0.000 0.297 35 V C -1.179 174.891 176.094 -0.040 0.000 1.027 35 V CA -0.570 61.722 62.300 -0.013 0.000 0.855 35 V CB 1.110 32.910 31.823 -0.039 0.000 0.995 35 V HN 0.790 nan 8.190 nan 0.000 0.424 36 Y N 3.080 123.444 120.300 0.107 0.000 2.316 36 Y HA 0.495 5.062 4.550 0.030 0.000 0.331 36 Y C 0.329 176.273 175.900 0.073 0.000 1.083 36 Y CA -0.395 57.793 58.100 0.147 0.000 1.206 36 Y CB 1.565 40.132 38.460 0.178 0.000 1.195 36 Y HN 0.377 nan 8.280 nan 0.000 0.497 37 V N 6.228 126.249 119.914 0.179 0.000 2.313 37 V HA 0.305 4.442 4.120 0.030 0.000 0.278 37 V C -0.179 175.996 176.094 0.136 0.000 1.017 37 V CA -0.780 61.580 62.300 0.100 0.000 0.823 37 V CB 0.675 32.497 31.823 -0.001 0.000 1.010 37 V HN 0.581 nan 8.190 nan 0.000 0.443 38 I N 5.157 125.815 120.570 0.146 0.000 2.306 38 I HA 0.509 4.697 4.170 0.030 0.000 0.288 38 I C 0.154 176.348 176.117 0.130 0.000 1.036 38 I CA 0.452 61.843 61.300 0.152 0.000 1.221 38 I CB 0.616 38.703 38.000 0.146 0.000 1.385 38 I HN 0.674 nan 8.210 nan 0.000 0.472 39 D N 2.435 122.911 120.400 0.126 0.000 4.052 39 D HA 0.021 4.679 4.640 0.030 0.000 0.347 39 D C 0.687 177.046 176.300 0.099 0.000 1.574 39 D CA 0.055 54.133 54.000 0.130 0.000 0.972 39 D CB 1.068 41.946 40.800 0.130 0.000 1.472 39 D HN 0.377 nan 8.370 nan 0.000 0.623 40 T N -0.729 113.873 114.554 0.080 0.000 3.148 40 T HA 0.498 4.866 4.350 0.030 0.000 0.253 40 T C 1.013 175.701 174.700 -0.021 0.000 1.134 40 T CA 1.102 63.202 62.100 -0.000 0.000 1.051 40 T CB 0.068 68.918 68.868 -0.030 0.000 0.959 40 T HN 0.849 nan 8.240 nan 0.000 0.525 41 G N 0.787 109.587 108.800 0.001 0.000 2.422 41 G HA2 0.142 4.120 3.960 0.030 0.000 0.607 41 G HA3 0.142 4.120 3.960 0.030 0.000 0.607 41 G C -1.397 173.467 174.900 -0.059 0.000 1.270 41 G CA -0.667 44.420 45.100 -0.022 0.000 0.992 41 G HN 0.563 nan 8.290 nan 0.000 0.499 42 I N -0.092 120.428 120.570 -0.083 0.000 2.607 42 I HA 0.346 4.534 4.170 0.030 0.000 0.290 42 I C 0.016 176.084 176.117 -0.082 0.000 1.129 42 I CA -0.624 60.596 61.300 -0.133 0.000 1.042 42 I CB 2.338 40.168 38.000 -0.283 0.000 1.242 42 I HN 0.690 nan 8.210 nan 0.000 0.421 43 E N 4.876 125.083 120.200 0.011 0.000 1.791 43 E HA 0.246 4.614 4.350 0.030 0.000 0.263 43 E C 0.988 177.689 176.600 0.168 0.000 1.213 43 E CA -0.045 56.411 56.400 0.092 0.000 0.991 43 E CB 0.803 30.591 29.700 0.147 0.000 1.068 43 E HN 0.797 nan 8.360 nan 0.000 0.417 44 A N 3.025 125.864 122.820 0.032 0.000 2.070 44 A HA -0.178 4.160 4.320 0.030 0.000 0.220 44 A C 2.086 179.775 177.584 0.174 0.000 1.159 44 A CA 1.556 53.602 52.037 0.014 0.000 0.656 44 A CB -0.304 18.665 19.000 -0.051 0.000 0.800 44 A HN 0.636 nan 8.150 nan 0.000 0.453 45 S N -1.203 114.590 115.700 0.155 0.000 2.561 45 S HA -0.051 4.436 4.470 0.030 0.000 0.225 45 S C 0.639 175.345 174.600 0.176 0.000 0.977 45 S CA 0.130 58.409 58.200 0.132 0.000 0.926 45 S CB -0.796 62.444 63.200 0.067 0.000 0.769 45 S HN 0.700 nan 8.310 nan 0.000 0.533 46 H N 3.219 122.399 119.070 0.184 0.000 3.070 46 H HA 0.141 4.714 4.556 0.029 0.000 0.313 46 H C -1.644 173.697 175.328 0.021 0.000 0.997 46 H CA -1.187 54.912 56.048 0.085 0.000 1.438 46 H CB 0.764 30.543 29.762 0.028 0.000 1.455 46 H HN 0.039 nan 8.280 nan 0.000 0.575 47 P HA -0.216 nan 4.420 nan 0.000 0.217 47 P C 1.057 178.423 177.300 0.111 0.000 1.148 47 P CA 1.174 64.341 63.100 0.112 0.000 0.834 47 P CB 0.278 32.005 31.700 0.045 0.000 0.783 48 E N -1.791 118.501 120.200 0.153 0.000 2.265 48 E HA -0.115 4.252 4.350 0.030 0.000 0.196 48 E C 1.404 177.813 176.600 -0.318 0.000 0.996 48 E CA 0.946 57.217 56.400 -0.217 0.000 0.832 48 E CB -0.404 28.961 29.700 -0.558 0.000 0.756 48 E HN 0.374 nan 8.360 nan 0.000 0.491 49 F N 0.401 120.365 119.950 0.022 0.000 2.698 49 F HA 0.104 4.650 4.527 0.032 0.000 0.295 49 F C 0.930 176.716 175.800 -0.022 0.000 1.124 49 F CA 0.247 58.230 58.000 -0.027 0.000 1.426 49 F CB 0.115 39.095 39.000 -0.034 0.000 1.120 49 F HN -0.082 nan 8.300 nan 0.000 0.583 50 E N -0.625 119.661 120.200 0.144 0.000 2.971 50 E HA -0.259 4.109 4.350 0.030 0.000 0.278 50 E C 1.427 178.067 176.600 0.067 0.000 1.009 50 E CA 0.284 56.730 56.400 0.077 0.000 0.862 50 E CB -1.854 27.872 29.700 0.043 0.000 1.436 50 E HN 0.588 nan 8.360 nan 0.000 0.434 51 G N -0.050 108.801 108.800 0.086 0.000 2.179 51 G HA2 -0.398 3.580 3.960 0.030 0.000 0.260 51 G HA3 -0.398 3.580 3.960 0.030 0.000 0.260 51 G C 0.678 175.587 174.900 0.014 0.000 0.977 51 G CA 0.556 45.684 45.100 0.047 0.000 0.641 51 G HN 0.353 nan 8.290 nan 0.000 0.533 52 R N 0.205 120.713 120.500 0.013 0.000 2.317 52 R HA 0.527 4.885 4.340 0.030 0.000 0.208 52 R C 1.257 177.457 176.300 -0.167 0.000 0.914 52 R CA 0.735 56.798 56.100 -0.063 0.000 1.060 52 R CB 0.391 30.661 30.300 -0.049 0.000 1.015 52 R HN 0.562 nan 8.270 nan 0.000 0.498 53 A N 0.988 123.712 122.820 -0.160 0.000 2.325 53 A HA 0.520 4.858 4.320 0.030 0.000 0.333 53 A C -0.741 176.736 177.584 -0.178 0.000 1.155 53 A CA -0.367 51.481 52.037 -0.315 0.000 0.814 53 A CB 1.329 19.945 19.000 -0.639 0.000 1.206 53 A HN 0.109 nan 8.150 nan 0.000 0.482 54 Q N 1.014 120.726 119.800 -0.147 0.000 2.352 54 Q HA 0.317 4.675 4.340 0.030 0.000 0.270 54 Q C -1.450 174.561 176.000 0.018 0.000 1.006 54 Q CA -0.811 54.984 55.803 -0.012 0.000 0.880 54 Q CB 1.979 30.782 28.738 0.108 0.000 1.392 54 Q HN 0.735 nan 8.270 nan 0.000 0.401 55 M N 2.769 122.370 119.600 0.003 0.000 2.188 55 M HA 0.104 4.602 4.480 0.030 0.000 0.354 55 M C 0.800 177.121 176.300 0.035 0.000 1.342 55 M CA 0.242 55.548 55.300 0.011 0.000 1.117 55 M CB 0.818 33.406 32.600 -0.019 0.000 1.670 55 M HN 0.688 nan 8.290 nan 0.000 0.466 56 V N 0.521 120.471 119.914 0.061 0.000 3.645 56 V HA 0.420 4.558 4.120 0.030 0.000 0.275 56 V C 0.195 176.261 176.094 -0.047 0.000 1.356 56 V CA 0.258 62.599 62.300 0.068 0.000 1.051 56 V CB 0.209 32.125 31.823 0.155 0.000 0.828 56 V HN 0.800 nan 8.190 nan 0.000 0.441 57 K N -0.121 120.171 120.400 -0.179 0.000 2.572 57 K HA 0.663 5.001 4.320 0.030 0.000 0.263 57 K C -1.065 175.306 176.600 -0.382 0.000 0.932 57 K CA 0.446 56.440 56.287 -0.489 0.000 0.838 57 K CB 2.112 33.923 32.500 -1.148 0.000 1.366 57 K HN 0.241 nan 8.250 nan 0.000 0.425 58 T N 2.174 116.433 114.554 -0.491 0.000 2.868 58 T HA 0.507 4.875 4.350 0.030 0.000 0.306 58 T C -1.043 173.267 174.700 -0.649 0.000 1.224 58 T CA -0.291 61.603 62.100 -0.344 0.000 1.012 58 T CB 0.555 69.349 68.868 -0.122 0.000 1.221 58 T HN 0.481 nan 8.240 nan 0.000 0.499 59 Y N 1.163 121.298 120.300 -0.275 0.000 2.584 59 Y HA 0.448 5.016 4.550 0.029 0.000 0.254 59 Y C -0.323 175.012 175.900 -0.941 0.000 1.177 59 Y CA -0.556 57.202 58.100 -0.570 0.000 1.216 59 Y CB 0.412 38.508 38.460 -0.607 0.000 1.172 59 Y HN 0.505 nan 8.280 nan 0.000 0.529 60 Y N -3.186 116.910 120.300 -0.341 0.000 2.686 60 Y HA 0.252 4.820 4.550 0.030 0.000 0.330 60 Y C 0.458 175.875 175.900 -0.805 0.000 1.082 60 Y CA -1.799 55.853 58.100 -0.747 0.000 1.158 60 Y CB 0.200 38.531 38.460 -0.215 0.000 1.333 60 Y HN -0.116 nan 8.280 nan 0.000 0.519 61 Y N -0.956 119.442 120.300 0.164 0.000 2.509 61 Y HA 0.099 4.667 4.550 0.029 0.000 0.293 61 Y C 1.106 177.034 175.900 0.046 0.000 1.133 61 Y CA 0.566 58.708 58.100 0.069 0.000 1.283 61 Y CB -0.077 38.422 38.460 0.064 0.000 1.001 61 Y HN 0.284 nan 8.280 nan 0.000 0.555 62 S N -0.904 114.878 115.700 0.137 0.000 2.588 62 S HA 0.396 4.884 4.470 0.030 0.000 0.275 62 S C 0.677 175.298 174.600 0.035 0.000 1.130 62 S CA -0.253 57.989 58.200 0.069 0.000 0.855 62 S CB 1.180 64.427 63.200 0.078 0.000 1.116 62 S HN 0.138 nan 8.310 nan 0.000 0.472 63 S N 0.896 116.597 115.700 0.001 0.000 2.575 63 S HA 0.119 4.606 4.470 0.030 0.000 0.215 63 S C 0.718 175.313 174.600 -0.010 0.000 0.966 63 S CA -0.162 58.031 58.200 -0.012 0.000 0.911 63 S CB -0.416 62.760 63.200 -0.039 0.000 0.780 63 S HN 0.904 nan 8.310 nan 0.000 0.514 64 R N 1.110 121.607 120.500 -0.004 0.000 2.590 64 R HA 0.331 4.689 4.340 0.030 0.000 0.274 64 R C -0.558 175.723 176.300 -0.032 0.000 1.061 64 R CA -0.291 55.801 56.100 -0.014 0.000 1.081 64 R CB -0.894 29.403 30.300 -0.006 0.000 0.984 64 R HN 0.355 nan 8.270 nan 0.000 0.448 65 D N 1.096 121.466 120.400 -0.050 0.000 2.374 65 D HA 0.213 4.871 4.640 0.030 0.000 0.240 65 D C 1.087 177.329 176.300 -0.097 0.000 1.229 65 D CA 0.163 54.112 54.000 -0.086 0.000 0.895 65 D CB 0.503 41.236 40.800 -0.112 0.000 1.046 65 D HN 0.783 nan 8.370 nan 0.000 0.498 66 G N 3.553 112.301 108.800 -0.086 0.000 3.141 66 G HA2 -0.134 3.844 3.960 0.030 0.000 0.218 66 G HA3 -0.134 3.844 3.960 0.030 0.000 0.218 66 G C 1.093 175.945 174.900 -0.079 0.000 1.170 66 G CA -0.268 44.792 45.100 -0.068 0.000 0.769 66 G HN 0.482 nan 8.290 nan 0.000 0.546 67 N N -0.033 118.587 118.700 -0.133 0.000 2.646 67 N HA 0.150 4.908 4.740 0.030 0.000 0.214 67 N C 1.742 177.043 175.510 -0.348 0.000 1.042 67 N CA 1.610 54.582 53.050 -0.130 0.000 0.925 67 N CB 0.581 39.009 38.487 -0.098 0.000 1.383 67 N HN 0.295 nan 8.380 nan 0.000 0.439 68 G N 0.016 108.439 108.800 -0.628 0.000 2.391 68 G HA2 -0.284 3.694 3.960 0.030 0.000 0.204 68 G HA3 -0.284 3.694 3.960 0.030 0.000 0.204 68 G C 0.940 175.129 174.900 -1.185 0.000 1.012 68 G CA 0.673 44.847 45.100 -1.542 0.000 0.651 68 G HN 0.596 nan 8.290 nan 0.000 0.494 69 H N 0.930 119.622 119.070 -0.630 0.000 2.319 69 H HA 0.067 4.641 4.556 0.030 0.000 0.299 69 H C 2.673 177.949 175.328 -0.087 0.000 1.092 69 H CA 3.166 59.111 56.048 -0.172 0.000 1.302 69 H CB -0.557 29.181 29.762 -0.040 0.000 1.373 69 H HN 0.494 nan 8.280 nan 0.000 0.497 70 G N -1.211 107.560 108.800 -0.049 0.000 2.422 70 G HA2 -0.262 3.716 3.960 0.030 0.000 0.218 70 G HA3 -0.262 3.716 3.960 0.030 0.000 0.218 70 G C 1.743 176.589 174.900 -0.091 0.000 1.146 70 G CA 1.207 46.271 45.100 -0.060 0.000 0.769 70 G HN 0.476 nan 8.290 nan 0.000 0.547 71 T N -0.434 114.047 114.554 -0.122 0.000 2.821 71 T HA -0.075 4.293 4.350 0.030 0.000 0.267 71 T C 1.999 176.725 174.700 0.043 0.000 1.046 71 T CA 1.057 63.143 62.100 -0.023 0.000 1.139 71 T CB -0.343 68.489 68.868 -0.061 0.000 0.871 71 T HN 0.381 nan 8.240 nan 0.000 0.454 72 H N 0.315 119.328 119.070 -0.094 0.000 2.290 72 H HA -0.106 4.467 4.556 0.027 0.000 0.298 72 H C 2.391 177.679 175.328 -0.066 0.000 1.087 72 H CA 1.736 57.783 56.048 -0.001 0.000 1.291 72 H CB -0.427 29.429 29.762 0.156 0.000 1.369 72 H HN 0.348 nan 8.280 nan 0.000 0.492 73 C N 0.837 120.133 119.300 -0.006 0.000 2.432 73 C HA -0.089 4.389 4.460 0.030 0.000 0.277 73 C C 3.232 178.182 174.990 -0.067 0.000 1.249 73 C CA 1.001 59.979 59.018 -0.066 0.000 1.725 73 C CB -1.276 26.387 27.740 -0.128 0.000 2.028 73 C HN 0.697 nan 8.230 nan 0.000 0.477 74 A N 0.830 123.627 122.820 -0.039 0.000 1.940 74 A HA 0.000 4.338 4.320 0.030 0.000 0.219 74 A C 2.391 180.050 177.584 0.124 0.000 1.176 74 A CA 2.173 54.196 52.037 -0.024 0.000 0.631 74 A CB -1.230 17.680 19.000 -0.150 0.000 0.814 74 A HN 0.583 nan 8.150 nan 0.000 0.446 75 G N -1.373 107.508 108.800 0.135 0.000 2.422 75 G HA2 -0.139 3.839 3.960 0.030 0.000 0.218 75 G HA3 -0.139 3.839 3.960 0.030 0.000 0.218 75 G C 1.537 176.367 174.900 -0.118 0.000 1.146 75 G CA 1.606 46.704 45.100 -0.004 0.000 0.769 75 G HN 0.442 nan 8.290 nan 0.000 0.547 76 T N 0.632 115.063 114.554 -0.206 0.000 2.904 76 T HA -0.032 4.336 4.350 0.030 0.000 0.267 76 T C 2.574 177.099 174.700 -0.291 0.000 1.059 76 T CA 0.927 62.831 62.100 -0.327 0.000 1.137 76 T CB -0.071 68.543 68.868 -0.424 0.000 0.879 76 T HN 0.072 nan 8.240 nan 0.000 0.467 77 V N 0.754 120.565 119.914 -0.172 0.000 2.261 77 V HA 0.022 4.160 4.120 0.030 0.000 0.246 77 V C 2.206 178.237 176.094 -0.106 0.000 1.047 77 V CA 2.005 64.230 62.300 -0.125 0.000 1.015 77 V CB -0.598 31.177 31.823 -0.080 0.000 0.642 77 V HN 0.609 nan 8.190 nan 0.000 0.446 78 G N -0.628 108.140 108.800 -0.053 0.000 4.956 78 G HA2 0.199 4.177 3.960 0.030 0.000 0.263 78 G HA3 0.199 4.177 3.960 0.030 0.000 0.263 78 G C 0.173 175.092 174.900 0.032 0.000 0.958 78 G CA 0.533 45.615 45.100 -0.029 0.000 0.749 78 G HN 0.534 nan 8.290 nan 0.000 0.356 79 S N -0.256 115.449 115.700 0.008 0.000 2.579 79 S HA 0.249 4.736 4.470 0.030 0.000 0.275 79 S C 1.547 176.058 174.600 -0.149 0.000 1.345 79 S CA -0.097 58.031 58.200 -0.121 0.000 1.031 79 S CB 2.029 65.053 63.200 -0.293 0.000 0.892 79 S HN 0.408 nan 8.310 nan 0.000 0.529 80 R N 1.018 121.420 120.500 -0.163 0.000 2.091 80 R HA -0.120 4.238 4.340 0.030 0.000 0.238 80 R C 1.435 177.592 176.300 -0.238 0.000 1.136 80 R CA 2.079 58.086 56.100 -0.155 0.000 0.959 80 R CB -1.057 29.175 30.300 -0.114 0.000 0.856 80 R HN 0.805 nan 8.270 nan 0.000 0.437 81 T N -0.732 113.585 114.554 -0.395 0.000 3.010 81 T HA 0.028 4.396 4.350 0.030 0.000 0.252 81 T C 0.628 174.885 174.700 -0.737 0.000 1.047 81 T CA 0.791 62.496 62.100 -0.659 0.000 1.140 81 T CB -0.011 68.208 68.868 -1.082 0.000 0.885 81 T HN 0.320 nan 8.240 nan 0.000 0.464 82 Y N 1.110 121.278 120.300 -0.220 0.000 2.467 82 Y HA 0.526 5.091 4.550 0.024 0.000 0.250 82 Y C 1.363 177.075 175.900 -0.314 0.000 1.155 82 Y CA -1.189 56.754 58.100 -0.262 0.000 1.249 82 Y CB 0.215 38.499 38.460 -0.292 0.000 1.146 82 Y HN 0.123 nan 8.280 nan 0.000 0.524 83 G N -0.488 108.189 108.800 -0.205 0.000 2.410 83 G HA2 0.413 4.391 3.960 0.030 0.000 0.330 83 G HA3 0.413 4.391 3.960 0.030 0.000 0.330 83 G C 0.536 175.265 174.900 -0.285 0.000 1.142 83 G CA -0.388 44.576 45.100 -0.226 0.000 0.902 83 G HN 0.007 nan 8.290 nan 0.000 0.491 84 V N 1.429 121.167 119.914 -0.294 0.000 2.323 84 V HA 0.066 4.204 4.120 0.030 0.000 0.244 84 V C 1.946 177.951 176.094 -0.148 0.000 1.041 84 V CA 2.020 64.162 62.300 -0.262 0.000 1.025 84 V CB -0.365 31.329 31.823 -0.215 0.000 0.656 84 V HN 0.814 nan 8.190 nan 0.000 0.451 85 A N -0.231 122.525 122.820 -0.106 0.000 2.654 85 A HA 0.395 4.733 4.320 0.030 0.000 0.345 85 A C 0.886 178.430 177.584 -0.066 0.000 1.368 85 A CA -0.432 51.585 52.037 -0.032 0.000 0.895 85 A CB 0.060 19.072 19.000 0.020 0.000 1.143 85 A HN 0.411 nan 8.150 nan 0.000 0.490 86 K N 0.311 120.643 120.400 -0.113 0.000 2.504 86 K HA -0.017 4.321 4.320 0.030 0.000 0.195 86 K C 0.424 176.999 176.600 -0.042 0.000 1.036 86 K CA 0.859 57.084 56.287 -0.102 0.000 0.984 86 K CB 0.156 32.562 32.500 -0.157 0.000 0.788 86 K HN 0.368 nan 8.250 nan 0.000 0.488 87 K N -0.165 120.223 120.400 -0.021 0.000 2.469 87 K HA 0.093 4.431 4.320 0.030 0.000 0.204 87 K C -0.016 176.563 176.600 -0.036 0.000 1.047 87 K CA -0.021 56.257 56.287 -0.014 0.000 1.072 87 K CB 1.291 33.795 32.500 0.007 0.000 0.863 87 K HN -0.094 nan 8.250 nan 0.000 0.530 88 T N 0.887 115.411 114.554 -0.051 0.000 2.813 88 T HA 0.118 4.486 4.350 0.030 0.000 0.297 88 T C -0.304 174.300 174.700 -0.160 0.000 1.036 88 T CA -0.230 61.816 62.100 -0.090 0.000 1.044 88 T CB 0.487 69.304 68.868 -0.085 0.000 0.993 88 T HN -0.015 nan 8.240 nan 0.000 0.535 89 Q N 2.456 122.104 119.800 -0.252 0.000 2.257 89 Q HA 0.429 4.787 4.340 0.030 0.000 0.255 89 Q C -0.725 174.843 176.000 -0.720 0.000 0.920 89 Q CA -0.269 55.261 55.803 -0.455 0.000 0.927 89 Q CB 1.575 30.018 28.738 -0.491 0.000 1.229 89 Q HN 0.553 nan 8.270 nan 0.000 0.433 90 L N 3.336 124.122 121.223 -0.728 0.000 2.296 90 L HA 0.501 4.859 4.340 0.030 0.000 0.286 90 L C -0.821 175.564 176.870 -0.807 0.000 1.023 90 L CA -0.555 53.887 54.840 -0.662 0.000 0.812 90 L CB 0.701 42.479 42.059 -0.468 0.000 1.223 90 L HN 0.401 nan 8.230 nan 0.000 0.421 91 F N 0.945 120.695 119.950 -0.332 0.000 2.477 91 F HA 0.561 5.106 4.527 0.031 0.000 0.335 91 F C 0.777 176.487 175.800 -0.150 0.000 1.130 91 F CA -1.049 56.757 58.000 -0.324 0.000 0.948 91 F CB 1.812 40.406 39.000 -0.677 0.000 1.154 91 F HN 0.367 nan 8.300 nan 0.000 0.439 92 G N 1.964 110.816 108.800 0.086 0.000 2.338 92 G HA2 0.546 4.524 3.960 0.030 0.000 0.298 92 G HA3 0.546 4.524 3.960 0.030 0.000 0.298 92 G C -1.383 173.596 174.900 0.131 0.000 1.140 92 G CA -0.545 44.595 45.100 0.066 0.000 0.860 92 G HN 0.458 nan 8.290 nan 0.000 0.470 93 V N 2.704 122.713 119.914 0.158 0.000 2.409 93 V HA 0.302 4.440 4.120 0.030 0.000 0.290 93 V C 0.164 176.339 176.094 0.135 0.000 1.017 93 V CA -0.971 61.414 62.300 0.141 0.000 0.841 93 V CB 1.513 33.490 31.823 0.256 0.000 1.003 93 V HN 0.799 nan 8.190 nan 0.000 0.426 94 K N 3.897 124.362 120.400 0.109 0.000 2.183 94 K HA 0.301 4.638 4.320 0.030 0.000 0.272 94 K C 0.782 177.605 176.600 0.371 0.000 1.113 94 K CA -0.198 56.194 56.287 0.175 0.000 0.949 94 K CB 0.869 33.446 32.500 0.128 0.000 1.365 94 K HN 0.670 nan 8.250 nan 0.000 0.420 95 V N 2.221 122.322 119.914 0.312 0.000 3.590 95 V HA 0.252 4.390 4.120 0.030 0.000 0.265 95 V C 0.276 176.584 176.094 0.357 0.000 1.239 95 V CA -0.076 62.413 62.300 0.315 0.000 1.117 95 V CB -0.336 31.555 31.823 0.114 0.000 0.818 95 V HN 0.425 nan 8.190 nan 0.000 0.451 96 L N 2.561 123.905 121.223 0.202 0.000 2.329 96 L HA 0.555 4.913 4.340 0.030 0.000 0.279 96 L C -0.067 176.613 176.870 -0.316 0.000 1.014 96 L CA -0.824 54.025 54.840 0.016 0.000 0.814 96 L CB 1.639 43.692 42.059 -0.010 0.000 1.257 96 L HN 0.309 nan 8.230 nan 0.000 0.424 97 D N 0.135 120.215 120.400 -0.533 0.000 2.380 97 D HA -0.027 4.631 4.640 0.030 0.000 0.254 97 D C 0.304 176.406 176.300 -0.330 0.000 1.288 97 D CA -0.361 53.196 54.000 -0.738 0.000 1.008 97 D CB 0.636 41.112 40.800 -0.539 0.000 1.099 97 D HN 0.362 nan 8.370 nan 0.000 0.537 98 D N -1.532 118.724 120.400 -0.240 0.000 2.371 98 D HA -0.045 4.612 4.640 0.030 0.000 0.221 98 D C 0.499 176.743 176.300 -0.094 0.000 0.986 98 D CA 0.506 54.424 54.000 -0.136 0.000 0.899 98 D CB -0.465 40.281 40.800 -0.091 0.000 0.902 98 D HN 0.443 nan 8.370 nan 0.000 0.530 99 N N -0.548 118.093 118.700 -0.099 0.000 2.336 99 N HA 0.156 4.913 4.740 0.030 0.000 0.189 99 N C 1.083 176.540 175.510 -0.089 0.000 1.113 99 N CA 0.311 53.318 53.050 -0.071 0.000 0.858 99 N CB 0.866 39.320 38.487 -0.056 0.000 0.970 99 N HN 0.058 nan 8.380 nan 0.000 0.471 100 G N 0.172 108.899 108.800 -0.121 0.000 2.143 100 G HA2 -0.267 3.711 3.960 0.030 0.000 0.248 100 G HA3 -0.267 3.711 3.960 0.030 0.000 0.248 100 G C -0.105 174.722 174.900 -0.122 0.000 0.991 100 G CA 0.098 45.107 45.100 -0.151 0.000 0.689 100 G HN 0.305 nan 8.290 nan 0.000 0.522 101 S N -0.703 114.942 115.700 -0.092 0.000 2.593 101 S HA 0.869 5.357 4.470 0.030 0.000 0.297 101 S C 0.360 174.958 174.600 -0.002 0.000 1.112 101 S CA 0.070 58.239 58.200 -0.053 0.000 1.043 101 S CB 2.084 65.259 63.200 -0.042 0.000 1.054 101 S HN 1.640 nan 8.310 nan 0.000 0.516 102 G N 1.300 110.112 108.800 0.021 0.000 2.768 102 G HA2 0.481 4.459 3.960 0.030 0.000 0.297 102 G HA3 0.481 4.459 3.960 0.030 0.000 0.297 102 G C -1.784 173.133 174.900 0.028 0.000 1.430 102 G CA -0.919 44.236 45.100 0.092 0.000 1.030 102 G HN 0.576 nan 8.290 nan 0.000 0.553 103 Q N 1.161 120.982 119.800 0.035 0.000 2.364 103 Q HA 0.183 4.541 4.340 0.030 0.000 0.267 103 Q C 0.431 176.467 176.000 0.061 0.000 0.999 103 Q CA -0.505 55.295 55.803 -0.005 0.000 0.886 103 Q CB 1.159 29.895 28.738 -0.002 0.000 1.243 103 Q HN 0.560 nan 8.270 nan 0.000 0.415 104 Y N 0.970 121.246 120.300 -0.040 0.000 2.207 104 Y HA -0.262 4.305 4.550 0.029 0.000 0.287 104 Y C 2.505 178.354 175.900 -0.085 0.000 1.156 104 Y CA 1.438 59.504 58.100 -0.056 0.000 1.182 104 Y CB -0.577 37.853 38.460 -0.050 0.000 0.979 104 Y HN 0.789 nan 8.280 nan 0.000 0.521 105 S N -1.064 114.682 115.700 0.077 0.000 2.382 105 S HA -0.170 4.318 4.470 0.030 0.000 0.228 105 S C 2.099 176.622 174.600 -0.127 0.000 1.027 105 S CA 1.888 60.072 58.200 -0.027 0.000 0.991 105 S CB -0.311 62.871 63.200 -0.030 0.000 0.823 105 S HN 0.528 nan 8.310 nan 0.000 0.469 106 T N 1.999 116.452 114.554 -0.168 0.000 2.812 106 T HA 0.120 4.488 4.350 0.030 0.000 0.264 106 T C 1.693 176.159 174.700 -0.390 0.000 1.042 106 T CA 1.212 63.073 62.100 -0.399 0.000 1.140 106 T CB -0.265 68.396 68.868 -0.345 0.000 0.870 106 T HN 0.376 nan 8.240 nan 0.000 0.445 107 I N 0.621 121.107 120.570 -0.140 0.000 2.226 107 I HA -0.144 4.043 4.170 0.030 0.000 0.245 107 I C 2.195 178.255 176.117 -0.096 0.000 1.100 107 I CA 1.276 62.537 61.300 -0.065 0.000 1.374 107 I CB -0.353 37.688 38.000 0.067 0.000 1.057 107 I HN 0.215 nan 8.210 nan 0.000 0.413 108 I N 0.699 121.206 120.570 -0.105 0.000 2.127 108 I HA -0.324 3.864 4.170 0.030 0.000 0.241 108 I C 2.805 178.866 176.117 -0.093 0.000 1.075 108 I CA 1.520 62.759 61.300 -0.102 0.000 1.334 108 I CB -0.483 37.456 38.000 -0.101 0.000 1.040 108 I HN 0.193 nan 8.210 nan 0.000 0.405 109 A N 0.799 123.529 122.820 -0.150 0.000 1.940 109 A HA -0.183 4.155 4.320 0.030 0.000 0.219 109 A C 2.418 180.009 177.584 0.011 0.000 1.176 109 A CA 2.043 54.017 52.037 -0.105 0.000 0.631 109 A CB -1.511 17.364 19.000 -0.207 0.000 0.814 109 A HN 0.501 nan 8.150 nan 0.000 0.446 110 G N -0.933 107.806 108.800 -0.102 0.000 2.422 110 G HA2 -0.213 3.764 3.960 0.030 0.000 0.218 110 G HA3 -0.213 3.764 3.960 0.030 0.000 0.218 110 G C 1.638 176.642 174.900 0.174 0.000 1.146 110 G CA 1.154 46.344 45.100 0.150 0.000 0.769 110 G HN 0.472 nan 8.290 nan 0.000 0.547 111 M N 0.440 120.073 119.600 0.055 0.000 2.099 111 M HA -0.029 4.469 4.480 0.030 0.000 0.262 111 M C 2.064 178.365 176.300 0.000 0.000 1.067 111 M CA 1.278 56.588 55.300 0.015 0.000 1.124 111 M CB -0.280 32.305 32.600 -0.024 0.000 1.353 111 M HN 0.072 nan 8.290 nan 0.000 0.410 112 D N 0.048 120.458 120.400 0.016 0.000 2.178 112 D HA -0.152 4.506 4.640 0.030 0.000 0.201 112 D C 1.656 177.967 176.300 0.018 0.000 0.980 112 D CA 1.095 55.096 54.000 0.002 0.000 0.842 112 D CB -0.321 40.485 40.800 0.009 0.000 0.948 112 D HN 0.306 nan 8.370 nan 0.000 0.472 113 F N 1.538 121.472 119.950 -0.028 0.000 2.069 113 F HA -0.249 4.296 4.527 0.029 0.000 0.298 113 F C 2.197 177.930 175.800 -0.112 0.000 1.113 113 F CA 1.224 59.210 58.000 -0.023 0.000 1.214 113 F CB -0.240 38.799 39.000 0.064 0.000 0.978 113 F HN -0.225 nan 8.300 nan 0.000 0.474 114 V N 0.881 120.662 119.914 -0.222 0.000 2.407 114 V HA -0.314 3.824 4.120 0.030 0.000 0.248 114 V C 2.784 178.555 176.094 -0.539 0.000 1.055 114 V CA 1.712 63.648 62.300 -0.606 0.000 1.049 114 V CB -1.635 29.834 31.823 -0.592 0.000 0.662 114 V HN 0.541 nan 8.190 nan 0.000 0.455 115 A N -0.750 121.884 122.820 -0.311 0.000 1.940 115 A HA -0.260 4.078 4.320 0.030 0.000 0.219 115 A C 2.550 179.996 177.584 -0.229 0.000 1.176 115 A CA 2.451 54.354 52.037 -0.223 0.000 0.631 115 A CB -0.623 18.295 19.000 -0.137 0.000 0.814 115 A HN 0.500 nan 8.150 nan 0.000 0.446 116 S N -0.923 114.611 115.700 -0.277 0.000 2.371 116 S HA -0.125 4.363 4.470 0.030 0.000 0.221 116 S C 1.794 176.194 174.600 -0.334 0.000 1.036 116 S CA 1.319 59.365 58.200 -0.257 0.000 0.965 116 S CB -0.378 62.688 63.200 -0.223 0.000 0.845 116 S HN 0.612 nan 8.310 nan 0.000 0.475 117 D N 1.422 121.477 120.400 -0.575 0.000 2.178 117 D HA -0.156 4.502 4.640 0.030 0.000 0.201 117 D C 1.996 178.130 176.300 -0.277 0.000 0.980 117 D CA 1.393 55.044 54.000 -0.582 0.000 0.842 117 D CB -0.166 39.986 40.800 -1.080 0.000 0.948 117 D HN 0.678 nan 8.370 nan 0.000 0.472 118 K N -0.152 120.118 120.400 -0.215 0.000 2.281 118 K HA -0.164 4.173 4.320 0.030 0.000 0.203 118 K C 1.264 177.829 176.600 -0.058 0.000 1.046 118 K CA 1.553 57.820 56.287 -0.033 0.000 0.938 118 K CB -0.464 32.026 32.500 -0.017 0.000 0.737 118 K HN 0.176 nan 8.250 nan 0.000 0.458 119 N N 0.453 119.090 118.700 -0.104 0.000 2.521 119 N HA -0.011 4.747 4.740 0.030 0.000 0.188 119 N C 0.459 175.921 175.510 -0.080 0.000 1.146 119 N CA 0.290 53.293 53.050 -0.080 0.000 0.893 119 N CB 0.127 38.564 38.487 -0.084 0.000 0.975 119 N HN 0.266 nan 8.380 nan 0.000 0.451 120 N N 0.109 118.745 118.700 -0.107 0.000 2.187 120 N HA 0.110 4.868 4.740 0.030 0.000 0.212 120 N C -0.514 174.928 175.510 -0.112 0.000 1.152 120 N CA 0.205 53.192 53.050 -0.104 0.000 0.872 120 N CB 0.592 39.006 38.487 -0.122 0.000 1.025 120 N HN 0.074 nan 8.380 nan 0.000 0.514 121 R N 0.422 120.860 120.500 -0.103 0.000 2.832 121 R HA 0.351 4.709 4.340 0.030 0.000 0.271 121 R C -0.587 175.721 176.300 0.013 0.000 0.996 121 R CA -0.713 55.335 56.100 -0.086 0.000 0.977 121 R CB 0.459 30.645 30.300 -0.189 0.000 1.168 121 R HN -0.101 nan 8.270 nan 0.000 0.482 122 N N 0.148 118.885 118.700 0.062 0.000 2.500 122 N HA 0.216 4.974 4.740 0.030 0.000 0.236 122 N C -1.102 174.459 175.510 0.085 0.000 1.022 122 N CA -0.057 53.029 53.050 0.060 0.000 0.935 122 N CB 0.397 38.911 38.487 0.046 0.000 1.147 122 N HN 0.433 nan 8.380 nan 0.000 0.512 123 c N 4.881 123.522 118.600 0.070 0.000 3.471 123 c HA 0.269 4.857 4.570 0.030 0.000 0.191 123 c C -1.074 173.039 174.090 0.038 0.000 1.480 123 c CA -0.934 55.438 56.329 0.071 0.000 1.281 123 c CB 0.560 43.140 42.510 0.116 0.000 1.898 123 c HN 0.622 nan 8.230 nan 0.000 0.533 124 P HA -0.138 nan 4.420 nan 0.000 0.220 124 P C 1.231 178.530 177.300 -0.000 0.000 1.148 124 P CA 1.496 64.601 63.100 0.008 0.000 0.803 124 P CB 0.274 31.975 31.700 0.002 0.000 0.782 125 K N -0.600 119.799 120.400 -0.002 0.000 2.426 125 K HA 0.297 4.635 4.320 0.030 0.000 0.193 125 K C 1.328 177.923 176.600 -0.008 0.000 1.028 125 K CA 0.594 56.872 56.287 -0.015 0.000 1.047 125 K CB 0.176 32.660 32.500 -0.028 0.000 0.821 125 K HN 0.283 nan 8.250 nan 0.000 0.513 126 G N -0.041 108.768 108.800 0.014 0.000 2.355 126 G HA2 -0.045 3.933 3.960 0.030 0.000 0.619 126 G HA3 -0.045 3.933 3.960 0.030 0.000 0.619 126 G C -1.561 173.373 174.900 0.057 0.000 1.337 126 G CA -0.924 44.192 45.100 0.026 0.000 0.993 126 G HN -0.116 nan 8.290 nan 0.000 0.599 127 V N -0.316 119.642 119.914 0.075 0.000 2.656 127 V HA 0.794 4.932 4.120 0.030 0.000 0.307 127 V C 0.152 176.319 176.094 0.121 0.000 1.051 127 V CA -0.749 61.632 62.300 0.135 0.000 0.893 127 V CB 1.654 33.578 31.823 0.169 0.000 0.999 127 V HN 1.037 nan 8.190 nan 0.000 0.426 128 V N 2.394 122.404 119.914 0.160 0.000 2.914 128 V HA 0.940 5.078 4.120 0.030 0.000 0.314 128 V C -0.036 176.172 176.094 0.191 0.000 1.084 128 V CA -0.640 61.737 62.300 0.130 0.000 0.963 128 V CB 2.084 33.961 31.823 0.091 0.000 1.025 128 V HN 1.056 nan 8.190 nan 0.000 0.432 129 A N 1.779 124.680 122.820 0.134 0.000 2.356 129 A HA 0.802 5.140 4.320 0.030 0.000 0.310 129 A C -0.499 177.146 177.584 0.101 0.000 1.075 129 A CA -0.488 51.636 52.037 0.145 0.000 0.746 129 A CB 1.826 20.874 19.000 0.079 0.000 1.221 129 A HN 0.719 nan 8.150 nan 0.000 0.443 130 S N 1.784 117.548 115.700 0.106 0.000 2.474 130 S HA 0.632 5.120 4.470 0.030 0.000 0.321 130 S C -0.994 173.653 174.600 0.080 0.000 1.080 130 S CA -0.362 57.883 58.200 0.075 0.000 1.106 130 S CB -0.050 63.181 63.200 0.052 0.000 0.984 130 S HN 0.554 nan 8.310 nan 0.000 0.464 131 L N 4.663 125.929 121.223 0.072 0.000 2.387 131 L HA 0.386 4.744 4.340 0.030 0.000 0.259 131 L C 0.119 177.041 176.870 0.087 0.000 1.050 131 L CA -0.142 54.746 54.840 0.079 0.000 0.922 131 L CB 1.478 43.574 42.059 0.062 0.000 1.280 131 L HN 0.518 nan 8.230 nan 0.000 0.449 132 S N 4.409 120.176 115.700 0.111 0.000 3.965 132 S HA 0.533 5.021 4.470 0.030 0.000 0.195 132 S C -0.306 174.408 174.600 0.190 0.000 1.449 132 S CA -0.411 57.877 58.200 0.145 0.000 0.965 132 S CB -0.618 62.663 63.200 0.135 0.000 1.459 132 S HN 0.391 nan 8.310 nan 0.000 0.476 133 L N -1.982 119.314 121.223 0.121 0.000 2.720 133 L HA 1.085 5.443 4.340 0.030 0.000 0.261 133 L C -0.341 176.586 176.870 0.095 0.000 1.046 133 L CA -0.793 54.106 54.840 0.098 0.000 0.886 133 L CB 0.799 42.919 42.059 0.101 0.000 1.493 133 L HN 0.223 nan 8.230 nan 0.000 0.407 134 G N -2.144 106.723 108.800 0.111 0.000 2.328 134 G HA2 0.717 4.695 3.960 0.030 0.000 0.295 134 G HA3 0.717 4.695 3.960 0.030 0.000 0.295 134 G C -1.125 173.904 174.900 0.214 0.000 1.413 134 G CA 0.210 45.413 45.100 0.172 0.000 0.817 134 G HN 1.460 nan 8.290 nan 0.000 0.546 135 G N -1.669 107.338 108.800 0.345 0.000 2.650 135 G HA2 0.784 4.762 3.960 0.030 0.000 0.310 135 G HA3 0.784 4.762 3.960 0.030 0.000 0.310 135 G C 0.280 175.437 174.900 0.428 0.000 1.270 135 G CA 0.497 45.788 45.100 0.317 0.000 0.810 135 G HN 1.652 nan 8.290 nan 0.000 0.493 136 G N -1.411 107.558 108.800 0.281 0.000 2.664 136 G HA2 0.397 4.375 3.960 0.030 0.000 0.242 136 G HA3 0.397 4.375 3.960 0.030 0.000 0.242 136 G C -0.197 174.819 174.900 0.193 0.000 1.225 136 G CA -0.117 45.071 45.100 0.147 0.000 0.849 136 G HN 0.812 nan 8.290 nan 0.000 0.581 137 Y N 0.806 121.090 120.300 -0.028 0.000 2.805 137 Y HA 0.256 4.824 4.550 0.030 0.000 0.331 137 Y C 0.674 176.589 175.900 0.025 0.000 1.241 137 Y CA 1.061 59.151 58.100 -0.017 0.000 1.546 137 Y CB 0.463 38.883 38.460 -0.066 0.000 1.248 137 Y HN 0.458 nan 8.280 nan 0.000 0.559 138 S N 3.865 119.113 115.700 -0.752 0.000 2.677 138 S HA 0.287 4.775 4.470 0.030 0.000 0.283 138 S C 0.528 174.641 174.600 -0.811 0.000 1.159 138 S CA -0.224 57.624 58.200 -0.587 0.000 1.001 138 S CB 0.808 63.747 63.200 -0.434 0.000 1.032 138 S HN 0.891 nan 8.310 nan 0.000 0.487 139 S N 3.851 119.241 115.700 -0.517 0.000 2.402 139 S HA -0.078 4.410 4.470 0.030 0.000 0.229 139 S C 1.729 176.194 174.600 -0.225 0.000 1.021 139 S CA 1.524 59.552 58.200 -0.288 0.000 0.974 139 S CB -0.596 62.602 63.200 -0.004 0.000 0.800 139 S HN 0.604 nan 8.310 nan 0.000 0.484 140 S N 1.432 117.006 115.700 -0.209 0.000 2.368 140 S HA 0.011 4.499 4.470 0.030 0.000 0.224 140 S C 1.961 176.421 174.600 -0.233 0.000 1.029 140 S CA 1.150 59.246 58.200 -0.174 0.000 0.988 140 S CB -0.558 62.564 63.200 -0.130 0.000 0.838 140 S HN 0.434 nan 8.310 nan 0.000 0.462 141 V N 2.873 122.565 119.914 -0.370 0.000 2.343 141 V HA -0.167 3.971 4.120 0.030 0.000 0.247 141 V C 2.092 178.014 176.094 -0.286 0.000 1.051 141 V CA 1.619 63.670 62.300 -0.415 0.000 1.036 141 V CB -0.870 30.507 31.823 -0.743 0.000 0.654 141 V HN 0.383 nan 8.190 nan 0.000 0.451 142 N N 0.013 118.535 118.700 -0.295 0.000 2.120 142 N HA -0.151 4.607 4.740 0.030 0.000 0.188 142 N C 2.130 177.566 175.510 -0.123 0.000 1.024 142 N CA 1.760 54.696 53.050 -0.190 0.000 0.852 142 N CB -0.574 37.801 38.487 -0.186 0.000 1.003 142 N HN 0.417 nan 8.380 nan 0.000 0.424 143 S N -0.013 115.613 115.700 -0.123 0.000 2.382 143 S HA -0.017 4.471 4.470 0.030 0.000 0.228 143 S C 1.910 176.463 174.600 -0.077 0.000 1.027 143 S CA 1.210 59.361 58.200 -0.081 0.000 0.991 143 S CB -0.274 62.883 63.200 -0.072 0.000 0.823 143 S HN 0.394 nan 8.310 nan 0.000 0.469 144 A N 1.229 123.991 122.820 -0.098 0.000 1.898 144 A HA 0.230 4.568 4.320 0.030 0.000 0.216 144 A C 2.456 179.998 177.584 -0.070 0.000 1.181 144 A CA 1.755 53.742 52.037 -0.083 0.000 0.620 144 A CB -1.329 17.613 19.000 -0.097 0.000 0.819 144 A HN 0.740 nan 8.150 nan 0.000 0.442 145 A N -0.112 122.662 122.820 -0.077 0.000 1.933 145 A HA 0.163 4.501 4.320 0.030 0.000 0.218 145 A C 2.484 180.043 177.584 -0.041 0.000 1.175 145 A CA 2.039 54.043 52.037 -0.054 0.000 0.628 145 A CB -0.949 18.018 19.000 -0.055 0.000 0.814 145 A HN 1.024 nan 8.150 nan 0.000 0.444 146 A N -0.185 122.609 122.820 -0.043 0.000 1.902 146 A HA -0.151 4.186 4.320 0.030 0.000 0.217 146 A C 2.246 179.812 177.584 -0.031 0.000 1.181 146 A CA 1.445 53.464 52.037 -0.029 0.000 0.623 146 A CB -0.461 18.523 19.000 -0.026 0.000 0.818 146 A HN 0.547 nan 8.150 nan 0.000 0.443 147 R N -1.184 119.293 120.500 -0.039 0.000 2.073 147 R HA -0.127 4.231 4.340 0.030 0.000 0.234 147 R C 2.113 178.386 176.300 -0.044 0.000 1.134 147 R CA 1.453 57.529 56.100 -0.040 0.000 0.952 147 R CB -0.644 29.629 30.300 -0.044 0.000 0.850 147 R HN 0.479 nan 8.270 nan 0.000 0.433 148 L N 1.420 122.613 121.223 -0.049 0.000 2.042 148 L HA -0.222 4.136 4.340 0.030 0.000 0.210 148 L C 2.412 179.255 176.870 -0.045 0.000 1.076 148 L CA 1.883 56.687 54.840 -0.059 0.000 0.749 148 L CB -0.629 41.394 42.059 -0.060 0.000 0.893 148 L HN 0.078 nan 8.230 nan 0.000 0.432 149 Q N -0.350 119.432 119.800 -0.029 0.000 2.050 149 Q HA -0.187 4.171 4.340 0.030 0.000 0.202 149 Q C 2.404 178.394 176.000 -0.016 0.000 0.980 149 Q CA 2.465 58.259 55.803 -0.015 0.000 0.840 149 Q CB -0.520 28.214 28.738 -0.007 0.000 0.898 149 Q HN 0.727 nan 8.270 nan 0.000 0.424 150 S N -0.536 115.152 115.700 -0.019 0.000 2.400 150 S HA -0.186 4.302 4.470 0.030 0.000 0.232 150 S C 1.982 176.568 174.600 -0.023 0.000 1.025 150 S CA 1.382 59.572 58.200 -0.018 0.000 0.993 150 S CB -0.924 62.264 63.200 -0.019 0.000 0.808 150 S HN 0.522 nan 8.310 nan 0.000 0.478 151 S N 0.834 116.514 115.700 -0.034 0.000 2.547 151 S HA 0.328 4.816 4.470 0.030 0.000 0.235 151 S C 1.487 176.066 174.600 -0.036 0.000 0.980 151 S CA 0.668 58.843 58.200 -0.042 0.000 0.941 151 S CB -0.805 62.357 63.200 -0.063 0.000 0.763 151 S HN 1.719 nan 8.310 nan 0.000 0.532 152 G N -0.445 108.340 108.800 -0.025 0.000 2.151 152 G HA2 -0.121 3.857 3.960 0.030 0.000 0.156 152 G HA3 -0.121 3.857 3.960 0.030 0.000 0.156 152 G C -0.283 174.613 174.900 -0.006 0.000 1.017 152 G CA -0.228 44.864 45.100 -0.014 0.000 0.686 152 G HN 0.685 nan 8.290 nan 0.000 0.503 153 V N 2.030 121.938 119.914 -0.010 0.000 2.495 153 V HA 0.652 4.790 4.120 0.030 0.000 0.298 153 V C 0.721 176.824 176.094 0.016 0.000 1.031 153 V CA -0.974 61.329 62.300 0.005 0.000 0.871 153 V CB 1.818 33.626 31.823 -0.025 0.000 0.988 153 V HN 0.415 nan 8.190 nan 0.000 0.432 154 M N 5.911 125.532 119.600 0.035 0.000 2.266 154 M HA 0.274 4.772 4.480 0.030 0.000 0.340 154 M C -0.935 175.391 176.300 0.043 0.000 1.486 154 M CA 0.243 55.567 55.300 0.039 0.000 1.209 154 M CB 0.580 33.209 32.600 0.048 0.000 1.714 154 M HN 0.442 nan 8.290 nan 0.000 0.459 155 V N 5.839 125.772 119.914 0.032 0.000 2.383 155 V HA 0.555 4.693 4.120 0.030 0.000 0.275 155 V C 0.350 176.466 176.094 0.036 0.000 1.036 155 V CA -0.736 61.582 62.300 0.031 0.000 0.889 155 V CB 0.757 32.588 31.823 0.014 0.000 0.985 155 V HN 0.897 nan 8.190 nan 0.000 0.459 156 A N 5.537 128.383 122.820 0.044 0.000 2.303 156 A HA 0.873 5.210 4.320 0.030 0.000 0.320 156 A C -0.473 177.136 177.584 0.041 0.000 1.192 156 A CA -0.524 51.539 52.037 0.043 0.000 0.821 156 A CB 1.515 20.546 19.000 0.051 0.000 1.188 156 A HN 1.306 nan 8.150 nan 0.000 0.492 157 V N -0.103 119.830 119.914 0.032 0.000 2.823 157 V HA 0.920 5.058 4.120 0.030 0.000 0.312 157 V C 0.238 176.350 176.094 0.029 0.000 1.072 157 V CA -0.543 61.778 62.300 0.034 0.000 0.937 157 V CB 1.232 33.072 31.823 0.027 0.000 1.013 157 V HN 1.697 nan 8.190 nan 0.000 0.430 158 A N 2.778 125.622 122.820 0.041 0.000 2.440 158 A HA 0.717 5.055 4.320 0.030 0.000 0.251 158 A C 1.464 179.054 177.584 0.011 0.000 1.089 158 A CA 0.216 52.274 52.037 0.036 0.000 0.779 158 A CB 0.736 19.772 19.000 0.060 0.000 1.022 158 A HN 2.134 nan 8.150 nan 0.000 0.492 159 A N 2.122 124.932 122.820 -0.016 0.000 1.969 159 A HA 0.448 4.786 4.320 0.030 0.000 0.218 159 A C 1.476 179.018 177.584 -0.070 0.000 1.169 159 A CA 1.632 53.645 52.037 -0.041 0.000 0.635 159 A CB -0.844 18.104 19.000 -0.087 0.000 0.810 159 A HN 2.834 nan 8.150 nan 0.000 0.445 160 G N -1.661 107.102 108.800 -0.061 0.000 2.515 160 G HA2 0.021 3.999 3.960 0.030 0.000 0.686 160 G HA3 0.021 3.999 3.960 0.030 0.000 0.686 160 G C -0.790 174.069 174.900 -0.068 0.000 1.274 160 G CA -0.232 44.775 45.100 -0.155 0.000 0.874 160 G HN 0.242 nan 8.290 nan 0.000 0.631 161 N N 0.941 119.597 118.700 -0.073 0.000 2.535 161 N HA 0.163 4.920 4.740 0.030 0.000 0.294 161 N C 0.626 176.170 175.510 0.057 0.000 1.408 161 N CA -0.383 52.724 53.050 0.094 0.000 0.927 161 N CB 0.333 38.812 38.487 -0.012 0.000 1.276 161 N HN 0.532 nan 8.380 nan 0.000 0.505 162 N N 0.761 119.435 118.700 -0.044 0.000 2.203 162 N HA 0.001 4.759 4.740 0.030 0.000 0.207 162 N C -0.003 175.552 175.510 0.076 0.000 1.130 162 N CA -0.076 52.966 53.050 -0.013 0.000 0.861 162 N CB 0.380 38.804 38.487 -0.104 0.000 1.005 162 N HN 0.357 nan 8.380 nan 0.000 0.507 163 N N 0.808 119.580 118.700 0.119 0.000 2.707 163 N HA -0.239 4.518 4.740 0.030 0.000 0.253 163 N C -0.842 174.799 175.510 0.219 0.000 0.998 163 N CA 0.188 53.362 53.050 0.206 0.000 0.751 163 N CB -0.474 38.136 38.487 0.205 0.000 0.920 163 N HN 0.339 nan 8.380 nan 0.000 0.539 164 A N 0.211 122.988 122.820 -0.072 0.000 2.532 164 A HA 0.407 4.745 4.320 0.030 0.000 0.290 164 A C -0.896 176.231 177.584 -0.761 0.000 1.143 164 A CA -0.664 51.251 52.037 -0.204 0.000 0.728 164 A CB 1.296 20.351 19.000 0.093 0.000 1.317 164 A HN 0.326 nan 8.150 nan 0.000 0.414 165 D N 0.971 121.058 120.400 -0.521 0.000 2.371 165 D HA 0.340 4.998 4.640 0.030 0.000 0.256 165 D C 1.211 177.482 176.300 -0.048 0.000 1.193 165 D CA 0.704 54.473 54.000 -0.385 0.000 0.881 165 D CB 1.487 42.253 40.800 -0.057 0.000 1.143 165 D HN 0.559 nan 8.370 nan 0.000 0.473 166 A N 4.778 127.578 122.820 -0.034 0.000 2.216 166 A HA -0.165 4.173 4.320 0.030 0.000 0.214 166 A C 1.991 179.685 177.584 0.183 0.000 1.160 166 A CA 0.898 53.026 52.037 0.151 0.000 0.725 166 A CB -0.312 18.715 19.000 0.046 0.000 0.784 166 A HN 0.765 nan 8.150 nan 0.000 0.472 167 R N -0.075 120.481 120.500 0.092 0.000 2.159 167 R HA -0.110 4.247 4.340 0.030 0.000 0.237 167 R C 0.751 177.076 176.300 0.043 0.000 1.131 167 R CA 1.983 58.120 56.100 0.063 0.000 0.982 167 R CB -0.739 29.570 30.300 0.015 0.000 0.868 167 R HN 0.533 nan 8.270 nan 0.000 0.453 168 N N -0.932 117.744 118.700 -0.040 0.000 2.313 168 N HA 0.105 4.863 4.740 0.030 0.000 0.207 168 N C -1.145 174.071 175.510 -0.490 0.000 1.141 168 N CA -0.135 52.757 53.050 -0.264 0.000 0.830 168 N CB 0.337 38.574 38.487 -0.417 0.000 1.008 168 N HN 0.156 nan 8.380 nan 0.000 0.481 169 Y N -0.843 119.541 120.300 0.140 0.000 2.576 169 Y HA 0.543 5.112 4.550 0.031 0.000 0.346 169 Y C -0.128 175.823 175.900 0.086 0.000 1.018 169 Y CA -1.037 57.132 58.100 0.115 0.000 1.050 169 Y CB 1.930 40.430 38.460 0.067 0.000 1.280 169 Y HN -0.272 nan 8.280 nan 0.000 0.474 170 S N 2.275 118.090 115.700 0.193 0.000 2.541 170 S HA 0.332 4.820 4.470 0.030 0.000 0.280 170 S C -2.447 172.166 174.600 0.022 0.000 1.112 170 S CA -1.268 56.931 58.200 -0.002 0.000 0.925 170 S CB 2.156 65.202 63.200 -0.258 0.000 1.067 170 S HN 0.476 nan 8.310 nan 0.000 0.479 171 P HA 0.131 nan 4.420 nan 0.000 0.249 171 P C 0.947 178.252 177.300 0.008 0.000 1.241 171 P CA 0.130 63.199 63.100 -0.052 0.000 0.781 171 P CB -0.156 31.512 31.700 -0.053 0.000 1.088 172 A N 1.695 124.550 122.820 0.058 0.000 1.948 172 A HA -0.195 4.143 4.320 0.030 0.000 0.220 172 A C 2.276 179.903 177.584 0.072 0.000 1.177 172 A CA 2.349 54.426 52.037 0.067 0.000 0.636 172 A CB -1.421 17.636 19.000 0.095 0.000 0.815 172 A HN 0.421 nan 8.150 nan 0.000 0.449 173 S N -0.547 115.214 115.700 0.102 0.000 2.603 173 S HA 0.093 4.581 4.470 0.030 0.000 0.220 173 S C 0.511 175.168 174.600 0.095 0.000 0.967 173 S CA 0.471 58.746 58.200 0.124 0.000 0.920 173 S CB -0.195 63.140 63.200 0.226 0.000 0.773 173 S HN 0.501 nan 8.310 nan 0.000 0.529 174 E N 2.928 123.157 120.200 0.048 0.000 2.217 174 E HA 0.281 4.649 4.350 0.030 0.000 0.279 174 E C -1.936 174.683 176.600 0.031 0.000 1.068 174 E CA -2.457 53.961 56.400 0.029 0.000 0.882 174 E CB 0.915 30.609 29.700 -0.010 0.000 1.039 174 E HN 0.078 nan 8.360 nan 0.000 0.418 175 P HA -0.146 nan 4.420 nan 0.000 0.218 175 P C 0.761 178.075 177.300 0.024 0.000 1.148 175 P CA 1.423 64.542 63.100 0.032 0.000 0.822 175 P CB 0.191 31.911 31.700 0.032 0.000 0.784 176 S N -1.808 113.903 115.700 0.018 0.000 2.562 176 S HA 0.092 4.580 4.470 0.030 0.000 0.221 176 S C 0.807 175.416 174.600 0.015 0.000 0.975 176 S CA -0.052 58.157 58.200 0.015 0.000 0.918 176 S CB -1.238 61.968 63.200 0.008 0.000 0.772 176 S HN 0.049 nan 8.310 nan 0.000 0.531 177 V N -2.055 117.867 119.914 0.014 0.000 3.193 177 V HA 0.628 4.766 4.120 0.030 0.000 0.320 177 V C 0.107 176.214 176.094 0.021 0.000 1.112 177 V CA -1.471 60.839 62.300 0.016 0.000 1.026 177 V CB 0.926 32.754 31.823 0.008 0.000 1.128 177 V HN 0.240 nan 8.190 nan 0.000 0.452 178 c N 2.173 120.788 118.600 0.025 0.000 2.281 178 c HA 0.645 5.233 4.570 0.030 0.000 0.336 178 c C 0.695 174.792 174.090 0.013 0.000 1.217 178 c CA 0.135 56.479 56.329 0.026 0.000 1.730 178 c CB -0.919 41.614 42.510 0.039 0.000 2.338 178 c HN 1.009 nan 8.230 nan 0.000 0.521 179 T N 5.361 119.914 114.554 -0.002 0.000 2.767 179 T HA 0.418 4.786 4.350 0.030 0.000 0.288 179 T C -0.251 174.404 174.700 -0.076 0.000 0.963 179 T CA -0.238 61.847 62.100 -0.024 0.000 1.019 179 T CB 0.957 69.814 68.868 -0.018 0.000 0.923 179 T HN 0.480 nan 8.240 nan 0.000 0.468 180 V N 3.422 123.287 119.914 -0.081 0.000 2.357 180 V HA 0.648 4.786 4.120 0.030 0.000 0.284 180 V C 0.863 176.835 176.094 -0.203 0.000 1.018 180 V CA -0.813 61.411 62.300 -0.126 0.000 0.841 180 V CB 1.411 33.219 31.823 -0.025 0.000 0.991 180 V HN 1.009 nan 8.190 nan 0.000 0.437 181 G N 3.061 111.552 108.800 -0.515 0.000 2.547 181 G HA2 0.716 4.694 3.960 0.030 0.000 0.291 181 G HA3 0.716 4.694 3.960 0.030 0.000 0.291 181 G C -0.417 174.429 174.900 -0.090 0.000 1.211 181 G CA -0.140 44.629 45.100 -0.551 0.000 0.950 181 G HN 1.075 nan 8.290 nan 0.000 0.504 182 A N -0.308 122.654 122.820 0.236 0.000 2.350 182 A HA 0.815 5.153 4.320 0.030 0.000 0.324 182 A C 0.173 177.955 177.584 0.330 0.000 1.118 182 A CA -0.100 52.116 52.037 0.297 0.000 0.783 182 A CB 1.494 20.670 19.000 0.292 0.000 1.236 182 A HN 1.643 nan 8.150 nan 0.000 0.457 183 S N 0.768 116.631 115.700 0.271 0.000 2.634 183 S HA 0.796 5.284 4.470 0.030 0.000 0.296 183 S C -0.789 173.959 174.600 0.247 0.000 1.104 183 S CA -0.447 57.857 58.200 0.173 0.000 0.920 183 S CB 1.619 64.904 63.200 0.142 0.000 1.111 183 S HN 0.864 nan 8.310 nan 0.000 0.493 184 D N -0.821 119.635 120.400 0.092 0.000 2.494 184 D HA 0.319 4.977 4.640 0.030 0.000 0.259 184 D C 1.117 177.065 176.300 -0.587 0.000 1.109 184 D CA -1.073 52.884 54.000 -0.071 0.000 1.040 184 D CB 0.539 41.295 40.800 -0.074 0.000 1.175 184 D HN 0.688 nan 8.370 nan 0.000 0.584 185 R N -1.062 118.641 120.500 -1.329 0.000 2.280 185 R HA -0.051 4.307 4.340 0.030 0.000 0.207 185 R C 0.204 175.847 176.300 -1.094 0.000 1.043 185 R CA 0.841 55.843 56.100 -1.829 0.000 1.006 185 R CB -0.564 28.470 30.300 -2.110 0.000 0.885 185 R HN 0.406 nan 8.270 nan 0.000 0.467 186 Y N 1.175 121.251 120.300 -0.373 0.000 2.571 186 Y HA 0.241 4.800 4.550 0.015 0.000 0.275 186 Y C -0.289 175.522 175.900 -0.148 0.000 1.179 186 Y CA -0.812 57.162 58.100 -0.210 0.000 1.242 186 Y CB 0.325 38.681 38.460 -0.173 0.000 1.126 186 Y HN 0.072 nan 8.280 nan 0.000 0.524 187 D N 0.225 120.580 120.400 -0.074 0.000 2.945 187 D HA -0.211 4.447 4.640 0.030 0.000 0.225 187 D C -0.101 176.163 176.300 -0.060 0.000 1.158 187 D CA 0.578 54.551 54.000 -0.045 0.000 0.805 187 D CB -0.879 39.901 40.800 -0.033 0.000 1.098 187 D HN 0.410 nan 8.370 nan 0.000 0.426 188 R N 0.364 120.834 120.500 -0.050 0.000 2.404 188 R HA 0.385 4.743 4.340 0.030 0.000 0.291 188 R C 0.860 177.096 176.300 -0.106 0.000 1.025 188 R CA -0.762 55.294 56.100 -0.073 0.000 0.991 188 R CB 1.297 31.571 30.300 -0.044 0.000 1.053 188 R HN 0.058 nan 8.270 nan 0.000 0.479 189 R N 1.495 121.901 120.500 -0.158 0.000 2.538 189 R HA -0.013 4.345 4.340 0.030 0.000 0.282 189 R C -0.586 175.637 176.300 -0.130 0.000 1.009 189 R CA 0.257 56.264 56.100 -0.155 0.000 1.063 189 R CB 0.486 30.698 30.300 -0.148 0.000 0.945 189 R HN 0.563 nan 8.270 nan 0.000 0.414 190 S N 2.409 118.003 115.700 -0.177 0.000 2.552 190 S HA -0.073 4.415 4.470 0.030 0.000 0.289 190 S C 1.490 175.782 174.600 -0.513 0.000 1.304 190 S CA 0.063 57.995 58.200 -0.446 0.000 1.063 190 S CB 1.303 63.971 63.200 -0.886 0.000 0.848 190 S HN 0.828 nan 8.310 nan 0.000 0.499 191 S N 2.530 118.003 115.700 -0.378 0.000 2.400 191 S HA -0.192 4.296 4.470 0.030 0.000 0.232 191 S C 1.371 175.924 174.600 -0.078 0.000 1.025 191 S CA 1.422 59.538 58.200 -0.141 0.000 0.993 191 S CB -0.714 62.485 63.200 -0.003 0.000 0.808 191 S HN 0.835 nan 8.310 nan 0.000 0.478 192 F N 1.576 121.583 119.950 0.095 0.000 2.754 192 F HA 0.494 5.037 4.527 0.027 0.000 0.297 192 F C 0.976 176.832 175.800 0.092 0.000 1.122 192 F CA -0.577 57.472 58.000 0.081 0.000 1.400 192 F CB -0.932 38.102 39.000 0.058 0.000 1.117 192 F HN 0.117 nan 8.300 nan 0.000 0.587 193 S N 1.693 117.307 115.700 -0.144 0.000 2.533 193 S HA 0.090 4.578 4.470 0.030 0.000 0.282 193 S C 0.251 174.955 174.600 0.173 0.000 1.304 193 S CA -0.454 57.806 58.200 0.101 0.000 1.063 193 S CB -0.417 62.828 63.200 0.076 0.000 0.881 193 S HN 0.505 nan 8.310 nan 0.000 0.493 194 N N 2.238 120.989 118.700 0.084 0.000 2.297 194 N HA 0.324 5.082 4.740 0.030 0.000 0.232 194 N C -0.570 174.976 175.510 0.061 0.000 1.311 194 N CA 0.377 53.390 53.050 -0.061 0.000 0.897 194 N CB 0.275 38.665 38.487 -0.163 0.000 1.137 194 N HN 0.746 nan 8.380 nan 0.000 0.449 195 Y N -2.780 117.584 120.300 0.107 0.000 2.896 195 Y HA 0.814 5.382 4.550 0.029 0.000 0.317 195 Y C 0.039 176.002 175.900 0.106 0.000 1.444 195 Y CA -0.918 57.263 58.100 0.135 0.000 1.084 195 Y CB 0.770 39.335 38.460 0.175 0.000 1.382 195 Y HN 0.705 nan 8.280 nan 0.000 0.471 196 G N -0.284 108.743 108.800 0.379 0.000 2.392 196 G HA2 0.193 4.171 3.960 0.030 0.000 0.677 196 G HA3 0.193 4.171 3.960 0.030 0.000 0.677 196 G C 0.243 175.233 174.900 0.149 0.000 1.334 196 G CA -0.188 45.056 45.100 0.241 0.000 0.961 196 G HN 1.513 nan 8.290 nan 0.000 0.616 197 S N -1.238 114.529 115.700 0.111 0.000 2.419 197 S HA -0.099 4.389 4.470 0.030 0.000 0.235 197 S C 2.346 176.981 174.600 0.058 0.000 1.019 197 S CA 2.260 60.504 58.200 0.074 0.000 0.982 197 S CB -0.026 63.210 63.200 0.059 0.000 0.789 197 S HN 1.888 nan 8.310 nan 0.000 0.490 198 V N 0.703 120.651 119.914 0.056 0.000 2.970 198 V HA 0.202 4.340 4.120 0.030 0.000 0.260 198 V C 0.581 176.689 176.094 0.024 0.000 1.100 198 V CA 0.524 62.850 62.300 0.043 0.000 1.122 198 V CB -0.715 31.139 31.823 0.052 0.000 0.721 198 V HN 0.406 nan 8.190 nan 0.000 0.483 199 L N 1.078 122.310 121.223 0.014 0.000 2.456 199 L HA 0.187 4.545 4.340 0.030 0.000 0.272 199 L C 1.301 178.163 176.870 -0.013 0.000 1.189 199 L CA 0.942 55.757 54.840 -0.041 0.000 0.846 199 L CB 0.443 42.438 42.059 -0.107 0.000 1.111 199 L HN 0.239 nan 8.230 nan 0.000 0.475 200 D N 1.872 122.253 120.400 -0.031 0.000 2.422 200 D HA 0.221 4.879 4.640 0.030 0.000 0.218 200 D C 0.005 176.321 176.300 0.027 0.000 1.047 200 D CA 0.639 54.646 54.000 0.011 0.000 0.885 200 D CB 1.243 42.055 40.800 0.019 0.000 1.035 200 D HN 0.261 nan 8.370 nan 0.000 0.502 201 I N -0.748 119.804 120.570 -0.030 0.000 2.947 201 I HA 0.305 4.493 4.170 0.030 0.000 0.301 201 I C -1.989 174.066 176.117 -0.103 0.000 1.453 201 I CA -0.751 60.572 61.300 0.037 0.000 0.984 201 I CB 2.084 40.122 38.000 0.064 0.000 1.333 201 I HN -0.348 nan 8.210 nan 0.000 0.475 202 F N 2.905 122.890 119.950 0.057 0.000 2.522 202 F HA 0.869 5.414 4.527 0.029 0.000 0.324 202 F C 0.708 176.533 175.800 0.043 0.000 1.077 202 F CA -0.209 57.823 58.000 0.053 0.000 0.944 202 F CB 2.220 41.248 39.000 0.047 0.000 1.175 202 F HN 0.492 nan 8.300 nan 0.000 0.468 203 G N 1.335 110.249 108.800 0.189 0.000 2.680 203 G HA2 0.621 4.599 3.960 0.030 0.000 0.290 203 G HA3 0.621 4.599 3.960 0.030 0.000 0.290 203 G C -3.262 171.629 174.900 -0.015 0.000 1.355 203 G CA -2.087 43.045 45.100 0.053 0.000 0.903 203 G HN 0.223 nan 8.290 nan 0.000 0.474 204 P HA 0.196 nan 4.420 nan 0.000 0.263 204 P C 0.637 177.845 177.300 -0.153 0.000 1.195 204 P CA 0.572 63.452 63.100 -0.367 0.000 0.762 204 P CB 1.241 32.201 31.700 -1.233 0.000 0.799 205 G N 1.740 110.654 108.800 0.190 0.000 3.040 205 G HA2 0.047 4.025 3.960 0.030 0.000 0.214 205 G HA3 0.047 4.025 3.960 0.030 0.000 0.214 205 G C -0.166 175.002 174.900 0.447 0.000 1.093 205 G CA 0.119 45.403 45.100 0.307 0.000 0.931 205 G HN 0.424 nan 8.290 nan 0.000 0.632 206 T N 1.555 116.414 114.554 0.508 0.000 2.771 206 T HA 0.490 4.858 4.350 0.030 0.000 0.281 206 T C 0.314 175.319 174.700 0.509 0.000 0.982 206 T CA 0.054 62.441 62.100 0.478 0.000 0.978 206 T CB 1.358 70.431 68.868 0.342 0.000 0.930 206 T HN 0.228 nan 8.240 nan 0.000 0.447 207 S N 2.508 118.420 115.700 0.354 0.000 3.667 207 S HA -0.107 4.380 4.470 0.030 0.000 0.405 207 S C -0.081 174.753 174.600 0.391 0.000 0.913 207 S CA -0.131 58.258 58.200 0.314 0.000 1.288 207 S CB -1.145 62.210 63.200 0.258 0.000 0.905 207 S HN 0.572 nan 8.310 nan 0.000 0.550 208 I N 2.083 122.810 120.570 0.263 0.000 2.330 208 I HA 0.352 4.540 4.170 0.030 0.000 0.289 208 I C 0.244 176.478 176.117 0.195 0.000 1.001 208 I CA -0.712 60.696 61.300 0.181 0.000 1.193 208 I CB 1.158 39.286 38.000 0.213 0.000 1.345 208 I HN 0.390 nan 8.210 nan 0.000 0.461 209 L N 6.594 127.867 121.223 0.083 0.000 2.331 209 L HA 0.507 4.865 4.340 0.030 0.000 0.278 209 L C 0.219 176.922 176.870 -0.278 0.000 1.106 209 L CA 1.060 55.889 54.840 -0.018 0.000 0.824 209 L CB 0.957 43.032 42.059 0.027 0.000 1.142 209 L HN 0.744 nan 8.230 nan 0.000 0.443 210 S N 1.588 116.934 115.700 -0.590 0.000 2.703 210 S HA 0.604 5.092 4.470 0.030 0.000 0.273 210 S C -0.802 173.301 174.600 -0.828 0.000 1.178 210 S CA -0.087 57.534 58.200 -0.964 0.000 0.838 210 S CB 0.746 63.234 63.200 -1.187 0.000 1.178 210 S HN 0.900 nan 8.310 nan 0.000 0.494 211 T N 0.534 114.697 114.554 -0.652 0.000 2.900 211 T HA 0.425 4.793 4.350 0.030 0.000 0.307 211 T C -0.425 174.319 174.700 0.073 0.000 1.065 211 T CA -0.262 61.593 62.100 -0.410 0.000 1.105 211 T CB 0.412 68.870 68.868 -0.683 0.000 0.979 211 T HN 0.547 nan 8.240 nan 0.000 0.544 212 W N 2.201 123.489 121.300 -0.021 0.000 3.047 212 W HA 0.498 5.178 4.660 0.033 0.000 0.341 212 W C -0.437 176.180 176.519 0.163 0.000 1.225 212 W CA -1.625 55.773 57.345 0.090 0.000 1.150 212 W CB 1.625 31.130 29.460 0.074 0.000 1.470 212 W HN 0.924 nan 8.180 nan 0.000 0.578 213 I N 0.672 121.138 120.570 -0.174 0.000 3.060 213 I HA 0.500 4.688 4.170 0.030 0.000 0.285 213 I C 1.136 177.334 176.117 0.136 0.000 1.190 213 I CA 0.970 62.249 61.300 -0.034 0.000 1.363 213 I CB 0.139 38.026 38.000 -0.189 0.000 1.396 213 I HN 0.757 nan 8.210 nan 0.000 0.607 214 G N 2.119 110.962 108.800 0.072 0.000 2.160 214 G HA2 -0.056 3.922 3.960 0.030 0.000 0.251 214 G HA3 -0.056 3.922 3.960 0.030 0.000 0.251 214 G C 0.948 175.847 174.900 -0.002 0.000 1.008 214 G CA 0.323 45.454 45.100 0.053 0.000 0.724 214 G HN 2.241 nan 8.290 nan 0.000 0.514 215 G N -1.490 107.261 108.800 -0.083 0.000 2.249 215 G HA2 0.102 4.080 3.960 0.030 0.000 0.273 215 G HA3 0.102 4.080 3.960 0.030 0.000 0.273 215 G C 0.744 175.509 174.900 -0.224 0.000 1.036 215 G CA 1.562 46.386 45.100 -0.460 0.000 0.824 215 G HN 2.374 nan 8.290 nan 0.000 0.504 216 S N -1.423 114.360 115.700 0.138 0.000 2.776 216 S HA 0.941 5.429 4.470 0.030 0.000 0.306 216 S C 0.038 174.803 174.600 0.275 0.000 1.114 216 S CA 0.373 58.688 58.200 0.191 0.000 0.973 216 S CB 2.399 65.703 63.200 0.173 0.000 1.250 216 S HN 1.618 nan 8.310 nan 0.000 0.549 217 T N -1.813 112.813 114.554 0.121 0.000 2.864 217 T HA 0.833 5.200 4.350 0.030 0.000 0.299 217 T C -1.010 173.658 174.700 -0.054 0.000 1.166 217 T CA -0.855 61.232 62.100 -0.021 0.000 1.007 217 T CB 1.806 70.561 68.868 -0.188 0.000 1.219 217 T HN 0.862 nan 8.240 nan 0.000 0.506 218 R N -0.121 120.328 120.500 -0.085 0.000 2.604 218 R HA 0.602 4.960 4.340 0.030 0.000 0.261 218 R C -1.538 174.759 176.300 -0.004 0.000 1.080 218 R CA -0.337 55.684 56.100 -0.132 0.000 0.917 218 R CB 2.262 32.378 30.300 -0.306 0.000 1.252 218 R HN 0.854 nan 8.270 nan 0.000 0.456 219 S N 4.638 120.307 115.700 -0.051 0.000 2.429 219 S HA 0.699 5.187 4.470 0.030 0.000 0.302 219 S C -0.188 174.368 174.600 -0.075 0.000 1.115 219 S CA -0.610 57.607 58.200 0.028 0.000 1.095 219 S CB 0.025 63.251 63.200 0.043 0.000 0.987 219 S HN 0.453 nan 8.310 nan 0.000 0.474 220 I N 1.224 121.731 120.570 -0.104 0.000 3.239 220 I HA 0.798 4.986 4.170 0.030 0.000 0.314 220 I C -0.668 175.423 176.117 -0.043 0.000 1.126 220 I CA -0.952 60.246 61.300 -0.170 0.000 0.973 220 I CB 2.088 39.881 38.000 -0.344 0.000 1.252 220 I HN 0.412 nan 8.210 nan 0.000 0.463 221 S N 0.052 115.720 115.700 -0.054 0.000 2.568 221 S HA 0.984 5.472 4.470 0.030 0.000 0.293 221 S C -0.323 174.171 174.600 -0.178 0.000 1.089 221 S CA -0.320 57.888 58.200 0.014 0.000 0.945 221 S CB 1.751 65.010 63.200 0.098 0.000 1.077 221 S HN 1.339 nan 8.310 nan 0.000 0.485 222 G N 0.304 109.069 108.800 -0.059 0.000 2.347 222 G HA2 0.279 4.256 3.960 0.030 0.000 0.303 222 G HA3 0.279 4.256 3.960 0.030 0.000 0.303 222 G C 0.326 175.375 174.900 0.249 0.000 1.481 222 G CA -0.027 44.958 45.100 -0.191 0.000 0.914 222 G HN 0.763 nan 8.290 nan 0.000 0.638 223 T N -1.705 113.029 114.554 0.300 0.000 2.977 223 T HA -0.043 4.325 4.350 0.030 0.000 0.271 223 T C 2.305 177.093 174.700 0.146 0.000 1.105 223 T CA 2.285 64.523 62.100 0.230 0.000 1.116 223 T CB -0.145 68.822 68.868 0.165 0.000 0.878 223 T HN 0.526 nan 8.240 nan 0.000 0.509 224 S N 1.215 116.992 115.700 0.128 0.000 2.419 224 S HA 0.007 4.495 4.470 0.030 0.000 0.235 224 S C 1.755 176.411 174.600 0.092 0.000 1.019 224 S CA 1.355 59.628 58.200 0.122 0.000 0.982 224 S CB -0.373 62.955 63.200 0.213 0.000 0.789 224 S HN 0.396 nan 8.310 nan 0.000 0.490 225 M N 0.609 120.290 119.600 0.136 0.000 2.394 225 M HA 0.295 4.793 4.480 0.030 0.000 0.266 225 M C 2.157 178.614 176.300 0.260 0.000 1.098 225 M CA 0.689 56.098 55.300 0.182 0.000 1.149 225 M CB -0.674 32.054 32.600 0.213 0.000 1.369 225 M HN 0.271 nan 8.290 nan 0.000 0.450 226 A N -0.601 122.352 122.820 0.221 0.000 1.898 226 A HA -0.111 4.227 4.320 0.030 0.000 0.216 226 A C 2.242 179.932 177.584 0.177 0.000 1.181 226 A CA 2.093 54.245 52.037 0.192 0.000 0.620 226 A CB -1.200 17.883 19.000 0.140 0.000 0.819 226 A HN 0.434 nan 8.150 nan 0.000 0.442 227 T N 0.947 115.575 114.554 0.123 0.000 2.652 227 T HA -0.099 4.269 4.350 0.030 0.000 0.267 227 T C -0.275 174.469 174.700 0.073 0.000 1.039 227 T CA 1.819 63.969 62.100 0.084 0.000 1.153 227 T CB -1.158 67.750 68.868 0.067 0.000 0.863 227 T HN 0.502 nan 8.240 nan 0.000 0.428 228 P HA -0.083 nan 4.420 nan 0.000 0.223 228 P C 1.146 178.408 177.300 -0.063 0.000 1.151 228 P CA 1.141 64.227 63.100 -0.023 0.000 0.787 228 P CB -0.187 31.467 31.700 -0.076 0.000 0.788 229 H N -0.241 118.801 119.070 -0.047 0.000 2.321 229 H HA -0.049 4.524 4.556 0.028 0.000 0.300 229 H C 2.039 177.350 175.328 -0.029 0.000 1.087 229 H CA 1.272 57.275 56.048 -0.075 0.000 1.319 229 H CB -0.554 29.150 29.762 -0.096 0.000 1.379 229 H HN -0.008 nan 8.280 nan 0.000 0.501 230 V N 1.126 121.122 119.914 0.136 0.000 2.358 230 V HA -0.219 3.919 4.120 0.030 0.000 0.246 230 V C 2.856 178.998 176.094 0.080 0.000 1.047 230 V CA 1.384 63.745 62.300 0.102 0.000 1.035 230 V CB -0.963 30.914 31.823 0.090 0.000 0.658 230 V HN 0.441 nan 8.190 nan 0.000 0.452 231 A N 0.758 123.613 122.820 0.059 0.000 1.865 231 A HA -0.159 4.179 4.320 0.030 0.000 0.217 231 A C 2.453 180.060 177.584 0.040 0.000 1.191 231 A CA 2.213 54.279 52.037 0.048 0.000 0.623 231 A CB -1.421 17.601 19.000 0.036 0.000 0.826 231 A HN 0.525 nan 8.150 nan 0.000 0.444 232 G N -0.348 108.456 108.800 0.007 0.000 2.440 232 G HA2 -0.182 3.796 3.960 0.030 0.000 0.218 232 G HA3 -0.182 3.796 3.960 0.030 0.000 0.218 232 G C 1.496 176.430 174.900 0.057 0.000 1.154 232 G CA 1.286 46.384 45.100 -0.003 0.000 0.767 232 G HN 0.530 nan 8.290 nan 0.000 0.552 233 L N 1.450 122.713 121.223 0.068 0.000 2.042 233 L HA 0.098 4.456 4.340 0.030 0.000 0.210 233 L C 3.054 180.039 176.870 0.193 0.000 1.076 233 L CA 2.205 57.123 54.840 0.131 0.000 0.749 233 L CB -0.815 41.319 42.059 0.125 0.000 0.893 233 L HN 0.243 nan 8.230 nan 0.000 0.432 234 A N -0.404 122.497 122.820 0.135 0.000 1.883 234 A HA -0.145 4.193 4.320 0.030 0.000 0.217 234 A C 2.478 180.114 177.584 0.088 0.000 1.186 234 A CA 2.077 54.180 52.037 0.110 0.000 0.624 234 A CB -1.287 17.764 19.000 0.085 0.000 0.822 234 A HN 0.599 nan 8.150 nan 0.000 0.444 235 A N -1.409 121.463 122.820 0.086 0.000 1.908 235 A HA -0.150 4.188 4.320 0.030 0.000 0.218 235 A C 2.167 179.795 177.584 0.075 0.000 1.181 235 A CA 1.779 53.853 52.037 0.062 0.000 0.627 235 A CB -0.896 18.131 19.000 0.045 0.000 0.818 235 A HN 0.838 nan 8.150 nan 0.000 0.445 236 Y N 0.445 120.742 120.300 -0.007 0.000 2.181 236 Y HA -0.154 4.416 4.550 0.033 0.000 0.288 236 Y C 1.878 177.772 175.900 -0.010 0.000 1.146 236 Y CA 1.977 60.075 58.100 -0.005 0.000 1.164 236 Y CB -0.273 38.196 38.460 0.016 0.000 0.982 236 Y HN 0.203 nan 8.280 nan 0.000 0.515 237 L N -0.574 120.665 121.223 0.026 0.000 2.156 237 L HA -0.196 4.162 4.340 0.030 0.000 0.208 237 L C 2.429 179.187 176.870 -0.187 0.000 1.095 237 L CA 1.230 55.997 54.840 -0.122 0.000 0.770 237 L CB -0.414 41.641 42.059 -0.007 0.000 0.914 237 L HN 0.339 nan 8.230 nan 0.000 0.439 238 M N -0.607 118.926 119.600 -0.111 0.000 2.132 238 M HA -0.154 4.344 4.480 0.030 0.000 0.263 238 M C 2.487 178.720 176.300 -0.112 0.000 1.065 238 M CA 2.222 57.461 55.300 -0.102 0.000 1.122 238 M CB -0.525 32.047 32.600 -0.047 0.000 1.365 238 M HN 0.379 nan 8.290 nan 0.000 0.411 239 T N -0.804 113.679 114.554 -0.119 0.000 2.915 239 T HA -0.071 4.297 4.350 0.030 0.000 0.269 239 T C 1.651 176.255 174.700 -0.160 0.000 1.071 239 T CA 0.910 62.938 62.100 -0.119 0.000 1.132 239 T CB -0.567 68.241 68.868 -0.100 0.000 0.878 239 T HN 0.365 nan 8.240 nan 0.000 0.479 240 L N 0.641 121.718 121.223 -0.244 0.000 2.465 240 L HA 0.221 4.579 4.340 0.030 0.000 0.224 240 L C 2.249 179.025 176.870 -0.157 0.000 1.145 240 L CA 0.780 55.480 54.840 -0.233 0.000 0.834 240 L CB -0.738 41.120 42.059 -0.335 0.000 0.944 240 L HN 0.685 nan 8.230 nan 0.000 0.451 241 G N -0.520 108.190 108.800 -0.150 0.000 2.159 241 G HA2 -0.272 3.706 3.960 0.030 0.000 0.256 241 G HA3 -0.272 3.706 3.960 0.030 0.000 0.256 241 G C 1.046 175.855 174.900 -0.151 0.000 0.977 241 G CA 0.317 45.344 45.100 -0.122 0.000 0.652 241 G HN 0.202 nan 8.290 nan 0.000 0.531 242 K N -0.438 119.827 120.400 -0.225 0.000 2.217 242 K HA 0.106 4.444 4.320 0.030 0.000 0.202 242 K C 1.235 177.535 176.600 -0.500 0.000 1.051 242 K CA 1.504 57.587 56.287 -0.341 0.000 0.952 242 K CB 0.069 32.300 32.500 -0.448 0.000 0.736 242 K HN 0.537 nan 8.250 nan 0.000 0.453 243 T N -0.675 113.641 114.554 -0.397 0.000 2.665 243 T HA 0.288 4.656 4.350 0.030 0.000 0.303 243 T C -1.334 173.275 174.700 -0.151 0.000 1.334 243 T CA -0.526 61.388 62.100 -0.311 0.000 1.011 243 T CB 1.631 70.229 68.868 -0.450 0.000 1.573 243 T HN 0.238 nan 8.240 nan 0.000 0.492 244 T N -1.139 113.366 114.554 -0.082 0.000 2.864 244 T HA 0.755 5.123 4.350 0.030 0.000 0.289 244 T C 1.474 176.166 174.700 -0.013 0.000 1.082 244 T CA 0.006 62.082 62.100 -0.041 0.000 1.009 244 T CB 0.997 69.850 68.868 -0.025 0.000 1.234 244 T HN 0.784 nan 8.240 nan 0.000 0.526 245 A N 0.395 123.214 122.820 -0.001 0.000 1.933 245 A HA 0.247 4.585 4.320 0.030 0.000 0.218 245 A C 2.500 180.095 177.584 0.018 0.000 1.175 245 A CA 1.965 54.011 52.037 0.014 0.000 0.628 245 A CB -1.510 17.499 19.000 0.015 0.000 0.814 245 A HN 1.320 nan 8.150 nan 0.000 0.444 246 A N -0.271 122.557 122.820 0.014 0.000 2.014 246 A HA 0.051 4.389 4.320 0.030 0.000 0.218 246 A C 2.107 179.709 177.584 0.031 0.000 1.163 246 A CA 1.958 54.006 52.037 0.018 0.000 0.652 246 A CB -0.419 18.589 19.000 0.013 0.000 0.808 246 A HN 1.004 nan 8.150 nan 0.000 0.449 247 S N -2.086 113.636 115.700 0.037 0.000 2.666 247 S HA 0.535 5.023 4.470 0.030 0.000 0.239 247 S C 1.561 176.220 174.600 0.099 0.000 1.031 247 S CA 0.545 58.783 58.200 0.064 0.000 1.015 247 S CB 0.205 63.443 63.200 0.064 0.000 0.981 247 S HN 0.659 nan 8.310 nan 0.000 0.547 248 A N 1.118 123.984 122.820 0.077 0.000 1.933 248 A HA -0.086 4.252 4.320 0.030 0.000 0.218 248 A C 2.348 180.026 177.584 0.157 0.000 1.175 248 A CA 1.464 53.565 52.037 0.107 0.000 0.628 248 A CB -1.442 17.596 19.000 0.065 0.000 0.814 248 A HN 0.693 nan 8.150 nan 0.000 0.444 249 c N -0.631 118.036 118.600 0.111 0.000 2.432 249 c HA -0.075 4.513 4.570 0.030 0.000 0.277 249 c C 2.850 177.006 174.090 0.110 0.000 1.249 249 c CA 1.368 57.758 56.329 0.102 0.000 1.725 249 c CB -1.317 41.234 42.510 0.070 0.000 2.028 249 c HN 0.658 nan 8.230 nan 0.000 0.477 250 R N -1.347 119.217 120.500 0.107 0.000 2.091 250 R HA -0.162 4.196 4.340 0.030 0.000 0.238 250 R C 2.221 178.593 176.300 0.119 0.000 1.136 250 R CA 2.257 58.416 56.100 0.098 0.000 0.959 250 R CB -0.704 29.649 30.300 0.088 0.000 0.856 250 R HN 0.789 nan 8.270 nan 0.000 0.437 251 Y N 1.103 121.432 120.300 0.048 0.000 2.181 251 Y HA -0.194 4.373 4.550 0.029 0.000 0.288 251 Y C 1.942 177.882 175.900 0.068 0.000 1.146 251 Y CA 1.566 59.697 58.100 0.053 0.000 1.164 251 Y CB -0.111 38.377 38.460 0.048 0.000 0.982 251 Y HN -0.041 nan 8.280 nan 0.000 0.515 252 I N 0.033 120.732 120.570 0.216 0.000 2.226 252 I HA -0.355 3.833 4.170 0.030 0.000 0.245 252 I C 2.668 178.821 176.117 0.060 0.000 1.100 252 I CA 1.281 62.667 61.300 0.143 0.000 1.374 252 I CB -0.729 37.378 38.000 0.178 0.000 1.057 252 I HN 0.353 nan 8.210 nan 0.000 0.413 253 A N 0.432 123.288 122.820 0.059 0.000 1.902 253 A HA -0.239 4.099 4.320 0.030 0.000 0.217 253 A C 1.943 179.532 177.584 0.008 0.000 1.181 253 A CA 2.058 54.123 52.037 0.048 0.000 0.623 253 A CB -0.615 18.417 19.000 0.053 0.000 0.818 253 A HN 0.334 nan 8.150 nan 0.000 0.443 254 D N -0.422 119.953 120.400 -0.042 0.000 2.149 254 D HA -0.106 4.551 4.640 0.030 0.000 0.198 254 D C 1.915 178.149 176.300 -0.110 0.000 0.990 254 D CA 2.005 55.955 54.000 -0.082 0.000 0.839 254 D CB -0.369 40.356 40.800 -0.124 0.000 0.948 254 D HN 0.628 nan 8.370 nan 0.000 0.460 255 T N -2.563 111.887 114.554 -0.172 0.000 3.105 255 T HA 0.549 4.917 4.350 0.030 0.000 0.253 255 T C 0.713 175.467 174.700 0.090 0.000 1.047 255 T CA -0.226 61.805 62.100 -0.115 0.000 0.944 255 T CB 0.220 68.898 68.868 -0.317 0.000 1.016 255 T HN 0.076 nan 8.240 nan 0.000 0.544 256 A N 1.754 124.629 122.820 0.093 0.000 2.406 256 A HA 0.412 4.750 4.320 0.030 0.000 0.243 256 A C 0.222 177.890 177.584 0.140 0.000 1.082 256 A CA -0.562 51.573 52.037 0.162 0.000 0.786 256 A CB -0.300 18.772 19.000 0.120 0.000 1.029 256 A HN 0.612 nan 8.150 nan 0.000 0.495 257 N N 0.546 119.303 118.700 0.096 0.000 2.468 257 N HA 0.249 5.007 4.740 0.030 0.000 0.265 257 N C -0.653 174.860 175.510 0.004 0.000 1.199 257 N CA 0.437 53.471 53.050 -0.026 0.000 0.928 257 N CB 0.468 38.886 38.487 -0.115 0.000 1.059 257 N HN 0.503 nan 8.380 nan 0.000 0.467 258 K N 1.158 121.553 120.400 -0.008 0.000 2.292 258 K HA 0.396 4.734 4.320 0.030 0.000 0.257 258 K C 0.559 177.149 176.600 -0.018 0.000 0.940 258 K CA -0.821 55.465 56.287 -0.001 0.000 0.811 258 K CB 1.925 34.429 32.500 0.007 0.000 1.120 258 K HN 0.688 nan 8.250 nan 0.000 0.428 259 G N 2.359 111.146 108.800 -0.023 0.000 2.153 259 G HA2 -0.240 3.738 3.960 0.030 0.000 0.252 259 G HA3 -0.240 3.738 3.960 0.030 0.000 0.252 259 G C 0.101 174.975 174.900 -0.043 0.000 0.994 259 G CA 0.367 45.448 45.100 -0.033 0.000 0.698 259 G HN 0.749 nan 8.290 nan 0.000 0.521 260 D N -0.388 119.981 120.400 -0.051 0.000 2.367 260 D HA 0.171 4.829 4.640 0.030 0.000 0.207 260 D C 1.563 177.821 176.300 -0.070 0.000 1.034 260 D CA 0.129 54.097 54.000 -0.054 0.000 0.861 260 D CB 0.391 41.161 40.800 -0.050 0.000 0.943 260 D HN 0.462 nan 8.370 nan 0.000 0.515 261 L N 1.331 122.490 121.223 -0.106 0.000 2.350 261 L HA 0.213 4.571 4.340 0.030 0.000 0.275 261 L C 0.868 177.654 176.870 -0.140 0.000 1.099 261 L CA -0.426 54.321 54.840 -0.155 0.000 0.808 261 L CB 1.333 43.216 42.059 -0.294 0.000 1.149 261 L HN -0.098 nan 8.230 nan 0.000 0.442 262 S N 0.996 116.621 115.700 -0.126 0.000 2.690 262 S HA 0.309 4.797 4.470 0.030 0.000 0.291 262 S C 0.409 174.935 174.600 -0.122 0.000 1.138 262 S CA -0.628 57.511 58.200 -0.102 0.000 1.013 262 S CB 1.456 64.613 63.200 -0.072 0.000 1.053 262 S HN 0.743 nan 8.310 nan 0.000 0.539 263 N N -0.380 118.263 118.700 -0.096 0.000 2.725 263 N HA -0.128 4.630 4.740 0.030 0.000 0.249 263 N C -0.953 174.484 175.510 -0.121 0.000 1.103 263 N CA 0.406 53.398 53.050 -0.096 0.000 0.707 263 N CB -1.468 36.967 38.487 -0.087 0.000 1.043 263 N HN 0.657 nan 8.380 nan 0.000 0.553 264 I N 1.387 121.880 120.570 -0.128 0.000 2.322 264 I HA 0.268 4.456 4.170 0.030 0.000 0.292 264 I C -1.461 174.611 176.117 -0.074 0.000 1.060 264 I CA -1.768 59.458 61.300 -0.124 0.000 1.309 264 I CB 0.222 38.131 38.000 -0.151 0.000 1.415 264 I HN 0.021 nan 8.210 nan 0.000 0.492 265 P HA 0.020 nan 4.420 nan 0.000 0.267 265 P C -0.172 177.143 177.300 0.025 0.000 1.200 265 P CA -0.263 62.775 63.100 -0.104 0.000 0.772 265 P CB 0.325 31.820 31.700 -0.342 0.000 0.855 266 F N 2.174 122.091 119.950 -0.055 0.000 2.612 266 F HA 0.221 4.765 4.527 0.029 0.000 0.389 266 F C 1.621 177.433 175.800 0.019 0.000 1.055 266 F CA 2.235 60.227 58.000 -0.014 0.000 1.232 266 F CB -0.255 38.736 39.000 -0.014 0.000 1.044 266 F HN 0.659 nan 8.300 nan 0.000 0.560 267 G N 2.810 111.359 108.800 -0.419 0.000 2.213 267 G HA2 -0.233 3.745 3.960 0.030 0.000 0.236 267 G HA3 -0.233 3.745 3.960 0.030 0.000 0.236 267 G C 0.313 175.178 174.900 -0.057 0.000 0.991 267 G CA 0.040 45.010 45.100 -0.218 0.000 0.629 267 G HN 0.823 nan 8.290 nan 0.000 0.517 268 T N 1.704 116.258 114.554 -0.000 0.000 2.882 268 T HA 0.556 4.924 4.350 0.030 0.000 0.287 268 T C 0.838 175.590 174.700 0.086 0.000 0.992 268 T CA 0.185 62.350 62.100 0.109 0.000 1.076 268 T CB 2.006 71.007 68.868 0.222 0.000 0.961 268 T HN 1.366 nan 8.240 nan 0.000 0.490 269 V N 2.186 122.185 119.914 0.142 0.000 2.673 269 V HA 0.221 4.359 4.120 0.030 0.000 0.303 269 V C 0.391 176.587 176.094 0.170 0.000 1.046 269 V CA -0.436 61.942 62.300 0.129 0.000 1.126 269 V CB 0.039 31.943 31.823 0.136 0.000 0.934 269 V HN 0.942 nan 8.190 nan 0.000 0.487 270 N N 4.234 122.971 118.700 0.061 0.000 3.091 270 N HA 0.570 5.328 4.740 0.030 0.000 0.255 270 N C -1.112 174.419 175.510 0.035 0.000 1.204 270 N CA -0.475 52.573 53.050 -0.004 0.000 0.990 270 N CB 0.133 38.589 38.487 -0.052 0.000 1.260 270 N HN 0.786 nan 8.380 nan 0.000 0.502 271 L N 2.505 123.803 121.223 0.126 0.000 2.438 271 L HA 0.502 4.860 4.340 0.030 0.000 0.270 271 L C -1.290 175.701 176.870 0.200 0.000 0.972 271 L CA -0.976 53.947 54.840 0.139 0.000 0.831 271 L CB 1.982 44.128 42.059 0.145 0.000 1.273 271 L HN 0.245 nan 8.230 nan 0.000 0.405 272 L N 3.192 124.498 121.223 0.139 0.000 2.333 272 L HA 0.782 5.140 4.340 0.030 0.000 0.280 272 L C 0.294 177.264 176.870 0.168 0.000 1.004 272 L CA -0.172 54.762 54.840 0.157 0.000 0.820 272 L CB 1.667 43.781 42.059 0.092 0.000 1.247 272 L HN 0.699 nan 8.230 nan 0.000 0.416 273 A N 4.317 127.241 122.820 0.174 0.000 2.565 273 A HA 0.280 4.618 4.320 0.030 0.000 0.237 273 A C -1.166 176.572 177.584 0.257 0.000 1.053 273 A CA 0.595 52.742 52.037 0.183 0.000 0.755 273 A CB -0.417 18.669 19.000 0.143 0.000 0.980 273 A HN 0.803 nan 8.150 nan 0.000 0.506 274 Y N 2.047 122.411 120.300 0.106 0.000 2.442 274 Y HA 0.301 4.868 4.550 0.029 0.000 0.330 274 Y C 0.564 176.561 175.900 0.161 0.000 1.100 274 Y CA -1.024 57.149 58.100 0.121 0.000 1.034 274 Y CB 1.110 39.630 38.460 0.101 0.000 1.285 274 Y HN 0.825 nan 8.280 nan 0.000 0.440 275 N N 3.186 121.782 118.700 -0.173 0.000 2.467 275 N HA -0.086 4.672 4.740 0.030 0.000 0.184 275 N C -0.523 174.827 175.510 -0.267 0.000 1.106 275 N CA 0.535 53.522 53.050 -0.105 0.000 0.892 275 N CB -0.122 38.366 38.487 0.000 0.000 0.969 275 N HN 0.753 nan 8.380 nan 0.000 0.454 276 N N -0.065 117.980 118.700 -1.091 0.000 2.696 276 N HA -0.269 4.489 4.740 0.030 0.000 0.249 276 N C -1.247 174.194 175.510 -0.115 0.000 1.090 276 N CA 0.638 53.269 53.050 -0.699 0.000 0.716 276 N CB -1.259 37.075 38.487 -0.256 0.000 1.020 276 N HN 0.525 nan 8.380 nan 0.000 0.548 277 Y N 1.278 121.493 120.300 -0.141 0.000 2.393 277 Y HA 0.330 4.897 4.550 0.028 0.000 0.338 277 Y C 0.490 176.403 175.900 0.023 0.000 1.029 277 Y CA -0.022 58.093 58.100 0.024 0.000 1.239 277 Y CB 0.449 38.968 38.460 0.099 0.000 1.170 277 Y HN 0.217 nan 8.280 nan 0.000 0.515 278 Q N 5.623 125.107 119.800 -0.527 0.000 2.430 278 Q HA 0.753 5.111 4.340 0.030 0.000 0.245 278 Q C 0.172 175.602 176.000 -0.950 0.000 1.021 278 Q CA -0.348 55.131 55.803 -0.540 0.000 0.867 278 Q CB 0.378 nan 28.738 nan 0.000 1.210 278 Q HN 1.138 nan 8.270 nan 0.000 0.487 279 A N 0.000 122.263 122.820 -0.928 0.000 2.254 279 A HA 0.000 4.338 4.320 0.030 0.000 0.244 279 A CA 0.000 51.651 52.037 -0.643 0.000 0.836 279 A CB 0.000 18.789 19.000 -0.352 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486