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 3gt3_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAQTNAPWGL ARISSTSPGT STYYYDESAG QGScVYVIDT GIEASHPEFE DATA SEQUENCE GRAQMVKTYY YSSRDGNGHG THCAGTVGSR TYGVAKKTQL FGVKVLDDNG DATA SEQUENCE SGQYSTIIAG MDFVASDKNN RNcPKGVVAS LSLGGGYSSS VNSAAARLQS DATA SEQUENCE SGVMVAVAAG NNNADARNYS PASEPSVcTV GASDRYDRRS SFSNYGSVLD DATA SEQUENCE IFGPGTDILS TWIGGSTRSI SGTSMATPHV AGLAAYLMTL GKTTAASAcR DATA SEQUENCE YIADTANKGD LSNIPFGTVN LLAYNNYQA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.338 177.584 -0.410 0.000 1.274 1 A CA 0.000 51.748 52.037 -0.481 0.000 0.836 1 A CB 0.000 18.446 19.000 -0.923 0.000 0.831 2 A N 0.815 123.516 122.820 -0.198 0.000 2.359 2 A HA 0.749 5.071 4.320 0.003 0.000 0.303 2 A C -0.643 176.898 177.584 -0.072 0.000 1.066 2 A CA -0.271 51.727 52.037 -0.065 0.000 0.730 2 A CB 1.337 20.421 19.000 0.140 0.000 1.211 2 A HN 1.024 nan 8.150 nan 0.000 0.439 3 Q N 2.390 122.155 119.800 -0.058 0.000 2.400 3 Q HA 0.451 4.793 4.340 0.003 0.000 0.255 3 Q C -0.047 175.932 176.000 -0.035 0.000 1.008 3 Q CA -0.423 55.387 55.803 0.012 0.000 0.841 3 Q CB 0.779 29.590 28.738 0.121 0.000 1.220 3 Q HN 0.841 nan 8.270 nan 0.000 0.474 4 T N 1.178 115.718 114.554 -0.024 0.000 2.868 4 T HA 0.221 4.573 4.350 0.003 0.000 0.292 4 T C 0.224 174.917 174.700 -0.011 0.000 1.028 4 T CA -0.167 61.922 62.100 -0.019 0.000 1.059 4 T CB 0.298 69.167 68.868 0.002 0.000 0.991 4 T HN 0.879 nan 8.240 nan 0.000 0.531 5 N N -0.275 118.425 118.700 0.000 0.000 2.714 5 N HA -0.116 4.626 4.740 0.003 0.000 0.252 5 N C -0.081 175.431 175.510 0.004 0.000 1.014 5 N CA 0.315 53.371 53.050 0.011 0.000 0.735 5 N CB -1.340 37.154 38.487 0.012 0.000 0.924 5 N HN 1.048 nan 8.380 nan 0.000 0.540 6 A N 0.167 122.989 122.820 0.003 0.000 2.304 6 A HA 0.594 4.916 4.320 0.003 0.000 0.271 6 A C -1.849 175.742 177.584 0.013 0.000 1.091 6 A CA -1.107 50.923 52.037 -0.011 0.000 0.812 6 A CB 0.367 19.372 19.000 0.009 0.000 1.056 6 A HN 0.057 nan 8.150 nan 0.000 0.489 7 P HA -0.067 nan 4.420 nan 0.000 0.267 7 P C 1.000 178.291 177.300 -0.015 0.000 1.200 7 P CA -0.131 62.980 63.100 0.018 0.000 0.772 7 P CB 0.274 31.969 31.700 -0.009 0.000 0.855 8 W N 2.723 124.019 121.300 -0.006 0.000 2.342 8 W HA -0.135 4.526 4.660 0.001 0.000 0.297 8 W C 1.282 177.774 176.519 -0.046 0.000 1.213 8 W CA 1.482 58.806 57.345 -0.036 0.000 1.251 8 W CB -2.033 27.388 29.460 -0.064 0.000 1.136 8 W HN 0.400 nan 8.180 nan 0.000 0.526 9 G N 2.101 110.285 108.800 -1.027 0.000 2.408 9 G HA2 -0.187 3.775 3.960 0.003 0.000 0.217 9 G HA3 -0.187 3.775 3.960 0.003 0.000 0.217 9 G C 1.842 176.472 174.900 -0.449 0.000 1.150 9 G CA 1.342 45.793 45.100 -1.083 0.000 0.776 9 G HN 0.288 nan 8.290 nan 0.000 0.542 10 L N 0.600 121.611 121.223 -0.353 0.000 2.017 10 L HA -0.055 4.287 4.340 0.003 0.000 0.208 10 L C 3.410 180.078 176.870 -0.337 0.000 1.073 10 L CA 1.091 55.579 54.840 -0.587 0.000 0.745 10 L CB -0.601 40.967 42.059 -0.818 0.000 0.894 10 L HN 0.302 nan 8.230 nan 0.000 0.432 11 A N 0.235 123.002 122.820 -0.089 0.000 1.940 11 A HA -0.260 4.062 4.320 0.003 0.000 0.219 11 A C 2.364 180.030 177.584 0.138 0.000 1.176 11 A CA 1.915 54.003 52.037 0.085 0.000 0.631 11 A CB -0.492 18.564 19.000 0.094 0.000 0.814 11 A HN 0.283 nan 8.150 nan 0.000 0.446 12 R N 0.675 121.231 120.500 0.094 0.000 2.075 12 R HA -0.066 4.276 4.340 0.003 0.000 0.232 12 R C 1.840 178.228 176.300 0.147 0.000 1.126 12 R CA 1.824 58.011 56.100 0.145 0.000 0.963 12 R CB -0.790 29.629 30.300 0.198 0.000 0.858 12 R HN 0.710 nan 8.270 nan 0.000 0.435 13 I N -1.056 119.564 120.570 0.083 0.000 3.291 13 I HA 0.054 4.226 4.170 0.003 0.000 0.279 13 I C 0.841 177.166 176.117 0.346 0.000 1.294 13 I CA 1.159 62.563 61.300 0.173 0.000 1.428 13 I CB -0.020 38.016 38.000 0.059 0.000 1.070 13 I HN 0.100 nan 8.210 nan 0.000 0.478 14 S N -1.030 114.910 115.700 0.400 0.000 2.602 14 S HA 0.315 4.787 4.470 0.003 0.000 0.240 14 S C 0.467 175.421 174.600 0.589 0.000 0.992 14 S CA -0.510 57.998 58.200 0.512 0.000 0.971 14 S CB -0.140 63.386 63.200 0.542 0.000 0.855 14 S HN 0.370 nan 8.310 nan 0.000 0.481 15 S N 1.182 117.163 115.700 0.468 0.000 2.542 15 S HA 0.506 4.978 4.470 0.003 0.000 0.293 15 S C 0.940 175.519 174.600 -0.034 0.000 1.089 15 S CA -0.184 58.182 58.200 0.277 0.000 0.961 15 S CB 1.592 64.917 63.200 0.208 0.000 1.062 15 S HN 0.438 nan 8.310 nan 0.000 0.483 16 T N 0.429 114.930 114.554 -0.089 0.000 3.148 16 T HA 0.266 4.618 4.350 0.003 0.000 0.253 16 T C 0.407 175.041 174.700 -0.109 0.000 1.134 16 T CA 0.025 61.986 62.100 -0.232 0.000 1.051 16 T CB -0.123 68.659 68.868 -0.143 0.000 0.959 16 T HN 0.293 nan 8.240 nan 0.000 0.525 17 S N 2.108 117.792 115.700 -0.027 0.000 2.546 17 S HA 0.594 5.066 4.470 0.003 0.000 0.274 17 S C -2.834 171.785 174.600 0.031 0.000 1.121 17 S CA -1.266 56.934 58.200 0.001 0.000 0.887 17 S CB 2.538 65.749 63.200 0.017 0.000 1.094 17 S HN 0.144 nan 8.310 nan 0.000 0.474 18 P HA 0.384 nan 4.420 nan 0.000 0.274 18 P C 0.588 177.897 177.300 0.014 0.000 1.256 18 P CA 0.226 63.336 63.100 0.017 0.000 0.795 18 P CB 0.328 32.012 31.700 -0.026 0.000 1.038 19 G N -1.037 107.756 108.800 -0.011 0.000 2.132 19 G HA2 -0.152 3.810 3.960 0.003 0.000 0.234 19 G HA3 -0.152 3.810 3.960 0.003 0.000 0.234 19 G C 0.201 175.122 174.900 0.035 0.000 0.989 19 G CA 0.335 45.428 45.100 -0.012 0.000 0.676 19 G HN 0.939 nan 8.290 nan 0.000 0.522 20 T N -2.699 111.898 114.554 0.072 0.000 2.938 20 T HA 0.779 5.131 4.350 0.003 0.000 0.285 20 T C 0.921 175.678 174.700 0.096 0.000 1.028 20 T CA 0.531 62.687 62.100 0.092 0.000 1.005 20 T CB 1.990 70.937 68.868 0.131 0.000 1.157 20 T HN 1.268 nan 8.240 nan 0.000 0.550 21 S N -1.396 114.351 115.700 0.078 0.000 2.960 21 S HA 0.296 4.768 4.470 0.003 0.000 0.256 21 S C -0.062 174.548 174.600 0.016 0.000 1.017 21 S CA -0.550 57.688 58.200 0.062 0.000 1.144 21 S CB -0.066 63.169 63.200 0.059 0.000 1.109 21 S HN 0.777 nan 8.310 nan 0.000 0.638 22 T N 2.801 117.330 114.554 -0.041 0.000 2.797 22 T HA 0.457 4.809 4.350 0.003 0.000 0.279 22 T C -1.539 172.946 174.700 -0.359 0.000 0.991 22 T CA -0.316 61.650 62.100 -0.223 0.000 0.979 22 T CB 0.976 69.645 68.868 -0.331 0.000 0.943 22 T HN 0.328 nan 8.240 nan 0.000 0.444 23 Y N 3.838 123.901 120.300 -0.395 0.000 2.326 23 Y HA 0.500 5.053 4.550 0.005 0.000 0.337 23 Y C -1.523 174.201 175.900 -0.293 0.000 1.023 23 Y CA -2.001 55.942 58.100 -0.260 0.000 1.143 23 Y CB 0.269 38.669 38.460 -0.100 0.000 1.183 23 Y HN 0.550 nan 8.280 nan 0.000 0.485 24 Y N 7.245 127.549 120.300 0.006 0.000 2.352 24 Y HA 0.514 5.065 4.550 0.001 0.000 0.339 24 Y C -0.968 174.700 175.900 -0.387 0.000 0.992 24 Y CA -1.062 56.976 58.100 -0.104 0.000 1.100 24 Y CB 0.950 39.541 38.460 0.217 0.000 1.192 24 Y HN 0.549 nan 8.280 nan 0.000 0.458 25 Y N -1.000 118.844 120.300 -0.759 0.000 2.592 25 Y HA 0.373 4.927 4.550 0.007 0.000 0.334 25 Y C -1.122 174.069 175.900 -1.181 0.000 1.136 25 Y CA -1.665 55.756 58.100 -1.133 0.000 1.042 25 Y CB 1.042 38.914 38.460 -0.981 0.000 1.325 25 Y HN 0.557 nan 8.280 nan 0.000 0.457 26 D N 1.826 121.753 120.400 -0.788 0.000 2.458 26 D HA -0.008 4.634 4.640 0.003 0.000 0.243 26 D C 1.179 177.475 176.300 -0.007 0.000 1.146 26 D CA 0.972 54.817 54.000 -0.258 0.000 0.877 26 D CB 1.476 42.291 40.800 0.025 0.000 1.176 26 D HN 0.829 nan 8.370 nan 0.000 0.461 27 E N 1.120 121.270 120.200 -0.083 0.000 2.267 27 E HA -0.218 4.134 4.350 0.003 0.000 0.197 27 E C 1.792 178.441 176.600 0.081 0.000 0.998 27 E CA 1.268 57.662 56.400 -0.010 0.000 0.830 27 E CB -0.947 28.724 29.700 -0.048 0.000 0.751 27 E HN 0.602 nan 8.360 nan 0.000 0.491 28 S N 1.083 116.815 115.700 0.053 0.000 2.383 28 S HA 0.018 4.490 4.470 0.003 0.000 0.229 28 S C 2.053 176.697 174.600 0.073 0.000 1.030 28 S CA 1.245 59.462 58.200 0.029 0.000 1.002 28 S CB -0.828 62.353 63.200 -0.033 0.000 0.829 28 S HN 1.813 nan 8.310 nan 0.000 0.467 29 A N 0.452 123.379 122.820 0.178 0.000 2.783 29 A HA 0.112 4.434 4.320 0.003 0.000 0.292 29 A C 1.652 179.307 177.584 0.120 0.000 1.495 29 A CA 1.123 53.290 52.037 0.217 0.000 0.787 29 A CB -2.357 16.746 19.000 0.172 0.000 1.017 29 A HN 2.351 nan 8.150 nan 0.000 0.516 30 G N -3.141 105.712 108.800 0.088 0.000 2.148 30 G HA2 0.020 3.982 3.960 0.003 0.000 0.254 30 G HA3 0.020 3.982 3.960 0.003 0.000 0.254 30 G C 0.237 175.137 174.900 0.000 0.000 0.981 30 G CA 1.388 46.511 45.100 0.039 0.000 0.670 30 G HN 2.300 nan 8.290 nan 0.000 0.528 31 Q N -0.521 119.279 119.800 -0.000 0.000 2.315 31 Q HA 0.426 4.768 4.340 0.003 0.000 0.289 31 Q C 1.768 177.757 176.000 -0.018 0.000 1.044 31 Q CA 1.748 57.544 55.803 -0.011 0.000 0.920 31 Q CB 0.530 29.265 28.738 -0.004 0.000 1.214 31 Q HN 2.251 nan 8.270 nan 0.000 0.392 32 G N 2.017 110.806 108.800 -0.019 0.000 2.199 32 G HA2 -0.296 3.667 3.960 0.003 0.000 0.254 32 G HA3 -0.296 3.667 3.960 0.003 0.000 0.254 32 G C 0.313 175.210 174.900 -0.005 0.000 0.982 32 G CA 0.681 45.775 45.100 -0.011 0.000 0.632 32 G HN 1.716 nan 8.290 nan 0.000 0.529 33 S N -1.229 114.463 115.700 -0.013 0.000 2.745 33 S HA 0.790 5.262 4.470 0.003 0.000 0.292 33 S C -0.050 174.536 174.600 -0.023 0.000 1.133 33 S CA -0.137 58.061 58.200 -0.002 0.000 0.998 33 S CB 2.579 65.778 63.200 -0.001 0.000 1.087 33 S HN 0.994 nan 8.310 nan 0.000 0.551 34 c N 1.128 119.732 118.600 0.006 0.000 2.609 34 c HA 0.740 5.312 4.570 0.003 0.000 0.313 34 c C -0.762 173.332 174.090 0.007 0.000 1.175 34 c CA -0.648 55.658 56.329 -0.039 0.000 1.434 34 c CB 1.046 43.657 42.510 0.170 0.000 2.005 34 c HN 0.760 nan 8.230 nan 0.000 0.471 35 V N 2.918 122.765 119.914 -0.110 0.000 2.444 35 V HA 0.374 4.497 4.120 0.003 0.000 0.294 35 V C -1.022 175.061 176.094 -0.018 0.000 1.022 35 V CA -0.593 61.709 62.300 0.002 0.000 0.850 35 V CB 1.027 32.835 31.823 -0.026 0.000 0.992 35 V HN 0.810 nan 8.190 nan 0.000 0.426 36 Y N 2.976 123.348 120.300 0.121 0.000 2.316 36 Y HA 0.465 5.017 4.550 0.004 0.000 0.331 36 Y C 0.352 176.300 175.900 0.081 0.000 1.083 36 Y CA -0.443 57.749 58.100 0.154 0.000 1.206 36 Y CB 1.554 40.123 38.460 0.181 0.000 1.195 36 Y HN 0.389 nan 8.280 nan 0.000 0.497 37 V N 6.315 126.337 119.914 0.181 0.000 2.311 37 V HA 0.275 4.397 4.120 0.003 0.000 0.275 37 V C -0.112 176.065 176.094 0.138 0.000 1.022 37 V CA -0.717 61.648 62.300 0.108 0.000 0.830 37 V CB 0.533 32.363 31.823 0.012 0.000 1.012 37 V HN 0.591 nan 8.190 nan 0.000 0.452 38 I N 5.227 125.885 120.570 0.146 0.000 2.307 38 I HA 0.511 4.683 4.170 0.003 0.000 0.287 38 I C 0.134 176.324 176.117 0.121 0.000 1.054 38 I CA 0.448 61.837 61.300 0.147 0.000 1.218 38 I CB 0.579 38.664 38.000 0.142 0.000 1.398 38 I HN 0.666 nan 8.210 nan 0.000 0.475 39 D N 2.372 122.838 120.400 0.111 0.000 4.052 39 D HA 0.027 4.669 4.640 0.003 0.000 0.347 39 D C 0.698 177.035 176.300 0.062 0.000 1.574 39 D CA 0.053 54.117 54.000 0.107 0.000 0.972 39 D CB 1.104 41.983 40.800 0.132 0.000 1.472 39 D HN 0.368 nan 8.370 nan 0.000 0.623 40 T N -0.826 113.750 114.554 0.037 0.000 3.148 40 T HA 0.497 4.849 4.350 0.003 0.000 0.253 40 T C 1.001 175.662 174.700 -0.065 0.000 1.134 40 T CA 1.122 63.192 62.100 -0.051 0.000 1.051 40 T CB 0.010 68.828 68.868 -0.082 0.000 0.959 40 T HN 0.856 nan 8.240 nan 0.000 0.525 41 G N 0.710 109.492 108.800 -0.031 0.000 2.434 41 G HA2 0.172 4.134 3.960 0.003 0.000 0.671 41 G HA3 0.172 4.134 3.960 0.003 0.000 0.671 41 G C -1.453 173.405 174.900 -0.070 0.000 1.280 41 G CA -0.702 44.368 45.100 -0.050 0.000 0.975 41 G HN 0.552 nan 8.290 nan 0.000 0.510 42 I N -0.066 120.450 120.570 -0.089 0.000 2.571 42 I HA 0.337 4.509 4.170 0.003 0.000 0.289 42 I C 0.014 176.088 176.117 -0.071 0.000 1.115 42 I CA -0.600 60.624 61.300 -0.125 0.000 1.045 42 I CB 2.316 40.151 38.000 -0.275 0.000 1.238 42 I HN 0.683 nan 8.210 nan 0.000 0.424 43 E N 5.030 125.244 120.200 0.024 0.000 1.791 43 E HA 0.258 4.610 4.350 0.003 0.000 0.263 43 E C 0.958 177.681 176.600 0.206 0.000 1.213 43 E CA -0.044 56.419 56.400 0.104 0.000 0.991 43 E CB 0.827 30.613 29.700 0.144 0.000 1.068 43 E HN 0.806 nan 8.360 nan 0.000 0.417 44 A N 2.995 125.852 122.820 0.063 0.000 2.015 44 A HA -0.166 4.156 4.320 0.003 0.000 0.219 44 A C 2.096 179.800 177.584 0.199 0.000 1.163 44 A CA 1.463 53.529 52.037 0.048 0.000 0.646 44 A CB -0.301 18.674 19.000 -0.043 0.000 0.806 44 A HN 0.641 nan 8.150 nan 0.000 0.448 45 S N -0.859 114.936 115.700 0.159 0.000 2.555 45 S HA -0.085 4.387 4.470 0.003 0.000 0.230 45 S C 0.879 175.582 174.600 0.171 0.000 0.978 45 S CA 0.019 58.299 58.200 0.133 0.000 0.934 45 S CB -0.686 62.555 63.200 0.068 0.000 0.766 45 S HN 0.612 nan 8.310 nan 0.000 0.533 46 H N 3.679 122.851 119.070 0.170 0.000 3.034 46 H HA 0.126 4.684 4.556 0.003 0.000 0.324 46 H C -1.813 173.519 175.328 0.006 0.000 1.015 46 H CA -1.171 54.916 56.048 0.065 0.000 1.429 46 H CB 1.017 30.775 29.762 -0.006 0.000 1.429 46 H HN 0.068 nan 8.280 nan 0.000 0.585 47 P HA -0.152 nan 4.420 nan 0.000 0.218 47 P C 1.251 178.613 177.300 0.104 0.000 1.146 47 P CA 1.041 64.205 63.100 0.107 0.000 0.813 47 P CB 0.374 32.097 31.700 0.037 0.000 0.778 48 E N -1.695 118.595 120.200 0.149 0.000 2.265 48 E HA -0.118 4.234 4.350 0.003 0.000 0.196 48 E C 1.339 177.754 176.600 -0.308 0.000 0.996 48 E CA 0.961 57.241 56.400 -0.200 0.000 0.832 48 E CB -0.412 28.984 29.700 -0.507 0.000 0.756 48 E HN 0.374 nan 8.360 nan 0.000 0.491 49 F N 0.530 120.494 119.950 0.025 0.000 2.754 49 F HA 0.094 4.624 4.527 0.004 0.000 0.297 49 F C 0.868 176.654 175.800 -0.023 0.000 1.122 49 F CA 0.238 58.222 58.000 -0.028 0.000 1.400 49 F CB 0.045 39.024 39.000 -0.035 0.000 1.117 49 F HN -0.071 nan 8.300 nan 0.000 0.587 50 E N -0.639 119.645 120.200 0.139 0.000 2.791 50 E HA -0.275 4.078 4.350 0.003 0.000 0.271 50 E C 1.466 178.106 176.600 0.066 0.000 1.044 50 E CA 0.286 56.732 56.400 0.076 0.000 0.814 50 E CB -1.935 27.790 29.700 0.042 0.000 1.400 50 E HN 0.592 nan 8.360 nan 0.000 0.423 51 G N -0.040 108.810 108.800 0.084 0.000 2.179 51 G HA2 -0.398 3.564 3.960 0.003 0.000 0.260 51 G HA3 -0.398 3.564 3.960 0.003 0.000 0.260 51 G C 0.707 175.613 174.900 0.010 0.000 0.977 51 G CA 0.535 45.662 45.100 0.045 0.000 0.641 51 G HN 0.357 nan 8.290 nan 0.000 0.533 52 R N 0.249 120.755 120.500 0.009 0.000 2.317 52 R HA 0.527 4.869 4.340 0.003 0.000 0.208 52 R C 1.240 177.436 176.300 -0.173 0.000 0.914 52 R CA 0.726 56.784 56.100 -0.069 0.000 1.060 52 R CB 0.394 30.662 30.300 -0.055 0.000 1.015 52 R HN 0.555 nan 8.270 nan 0.000 0.498 53 A N 1.716 124.437 122.820 -0.166 0.000 2.325 53 A HA 0.454 4.776 4.320 0.003 0.000 0.333 53 A C -0.626 176.847 177.584 -0.185 0.000 1.155 53 A CA -0.548 51.295 52.037 -0.323 0.000 0.814 53 A CB 0.947 19.550 19.000 -0.662 0.000 1.206 53 A HN 0.190 nan 8.150 nan 0.000 0.482 54 Q N 1.400 121.108 119.800 -0.153 0.000 2.426 54 Q HA 0.546 4.888 4.340 0.003 0.000 0.278 54 Q C -1.607 174.396 176.000 0.004 0.000 1.007 54 Q CA -1.030 54.754 55.803 -0.032 0.000 0.850 54 Q CB 1.092 29.864 28.738 0.057 0.000 1.427 54 Q HN 0.501 nan 8.270 nan 0.000 0.391 55 M N 2.609 122.207 119.600 -0.002 0.000 2.185 55 M HA 0.158 4.640 4.480 0.003 0.000 0.357 55 M C 0.683 177.003 176.300 0.033 0.000 1.260 55 M CA -0.213 55.090 55.300 0.005 0.000 1.124 55 M CB 1.121 33.706 32.600 -0.026 0.000 1.600 55 M HN 0.788 nan 8.290 nan 0.000 0.467 56 V N 0.157 120.103 119.914 0.052 0.000 3.612 56 V HA 0.430 4.552 4.120 0.003 0.000 0.268 56 V C 0.142 176.207 176.094 -0.049 0.000 1.365 56 V CA 0.181 62.521 62.300 0.066 0.000 1.044 56 V CB 0.254 32.169 31.823 0.153 0.000 0.820 56 V HN 0.808 nan 8.190 nan 0.000 0.444 57 K N 0.008 120.289 120.400 -0.197 0.000 2.557 57 K HA 0.659 4.981 4.320 0.003 0.000 0.261 57 K C -1.097 175.264 176.600 -0.399 0.000 0.932 57 K CA 0.385 56.369 56.287 -0.505 0.000 0.829 57 K CB 2.147 33.939 32.500 -1.180 0.000 1.358 57 K HN 0.225 nan 8.250 nan 0.000 0.430 58 T N 2.439 116.711 114.554 -0.469 0.000 2.903 58 T HA 0.496 4.848 4.350 0.003 0.000 0.299 58 T C -0.840 173.500 174.700 -0.600 0.000 1.093 58 T CA -0.314 61.579 62.100 -0.346 0.000 1.002 58 T CB 0.526 69.313 68.868 -0.136 0.000 1.127 58 T HN 0.491 nan 8.240 nan 0.000 0.488 59 Y N 1.489 121.668 120.300 -0.202 0.000 2.507 59 Y HA 0.430 4.982 4.550 0.003 0.000 0.254 59 Y C -0.227 175.257 175.900 -0.692 0.000 1.171 59 Y CA -0.539 57.293 58.100 -0.446 0.000 1.238 59 Y CB 0.313 38.455 38.460 -0.531 0.000 1.148 59 Y HN 0.508 nan 8.280 nan 0.000 0.525 60 Y N -2.681 117.582 120.300 -0.063 0.000 2.753 60 Y HA 0.191 4.743 4.550 0.003 0.000 0.324 60 Y C 1.038 176.847 175.900 -0.151 0.000 1.147 60 Y CA -1.997 56.022 58.100 -0.136 0.000 1.173 60 Y CB 0.031 38.310 38.460 -0.301 0.000 1.361 60 Y HN -0.013 nan 8.280 nan 0.000 0.545 61 Y N -1.547 118.853 120.300 0.167 0.000 2.497 61 Y HA 0.191 4.743 4.550 0.004 0.000 0.292 61 Y C 0.769 176.697 175.900 0.046 0.000 1.137 61 Y CA 0.417 58.559 58.100 0.070 0.000 1.285 61 Y CB -0.297 38.197 38.460 0.057 0.000 0.991 61 Y HN 0.217 nan 8.280 nan 0.000 0.556 62 S N -0.311 115.297 115.700 -0.153 0.000 2.595 62 S HA 0.432 4.904 4.470 0.003 0.000 0.281 62 S C 0.612 175.156 174.600 -0.094 0.000 1.117 62 S CA -0.303 57.868 58.200 -0.048 0.000 0.873 62 S CB 1.354 64.564 63.200 0.017 0.000 1.108 62 S HN 0.358 nan 8.310 nan 0.000 0.477 63 S N 1.288 116.954 115.700 -0.057 0.000 2.575 63 S HA 0.253 4.725 4.470 0.003 0.000 0.215 63 S C 0.993 175.557 174.600 -0.061 0.000 0.966 63 S CA 0.176 58.338 58.200 -0.063 0.000 0.911 63 S CB -0.528 62.635 63.200 -0.061 0.000 0.780 63 S HN 1.020 nan 8.310 nan 0.000 0.514 64 R N 1.567 122.034 120.500 -0.056 0.000 2.643 64 R HA 0.308 4.650 4.340 0.003 0.000 0.270 64 R C -0.226 176.023 176.300 -0.085 0.000 1.061 64 R CA 0.064 56.133 56.100 -0.051 0.000 1.107 64 R CB -0.648 29.638 30.300 -0.024 0.000 0.999 64 R HN 0.440 nan 8.270 nan 0.000 0.460 65 D N 1.449 121.799 120.400 -0.085 0.000 2.383 65 D HA 0.186 4.828 4.640 0.003 0.000 0.245 65 D C 1.109 177.332 176.300 -0.129 0.000 1.263 65 D CA 0.666 54.593 54.000 -0.121 0.000 0.936 65 D CB 0.437 41.156 40.800 -0.134 0.000 1.053 65 D HN 0.589 nan 8.370 nan 0.000 0.507 66 G N 3.513 112.239 108.800 -0.124 0.000 3.233 66 G HA2 -0.127 3.835 3.960 0.003 0.000 0.227 66 G HA3 -0.127 3.835 3.960 0.003 0.000 0.227 66 G C 1.060 175.896 174.900 -0.107 0.000 1.175 66 G CA -0.298 44.748 45.100 -0.091 0.000 0.781 66 G HN 0.483 nan 8.290 nan 0.000 0.542 67 N N -0.130 118.466 118.700 -0.172 0.000 2.646 67 N HA 0.148 4.890 4.740 0.003 0.000 0.214 67 N C 1.727 176.991 175.510 -0.409 0.000 1.042 67 N CA 1.527 54.474 53.050 -0.172 0.000 0.925 67 N CB 0.599 39.004 38.487 -0.137 0.000 1.383 67 N HN 0.295 nan 8.380 nan 0.000 0.439 68 G N 0.548 108.937 108.800 -0.685 0.000 2.391 68 G HA2 -0.245 3.717 3.960 0.003 0.000 0.204 68 G HA3 -0.245 3.717 3.960 0.003 0.000 0.204 68 G C 0.937 175.202 174.900 -1.059 0.000 1.012 68 G CA 0.473 44.617 45.100 -1.593 0.000 0.651 68 G HN 0.543 nan 8.290 nan 0.000 0.494 69 H N 1.514 120.264 119.070 -0.534 0.000 2.290 69 H HA -0.099 4.460 4.556 0.004 0.000 0.298 69 H C 2.726 178.019 175.328 -0.059 0.000 1.087 69 H CA 2.864 58.835 56.048 -0.128 0.000 1.291 69 H CB -0.654 29.082 29.762 -0.043 0.000 1.369 69 H HN 0.463 nan 8.280 nan 0.000 0.492 70 G N -0.580 108.223 108.800 0.005 0.000 2.418 70 G HA2 -0.253 3.709 3.960 0.003 0.000 0.217 70 G HA3 -0.253 3.709 3.960 0.003 0.000 0.217 70 G C 1.814 176.683 174.900 -0.051 0.000 1.158 70 G CA 1.269 46.361 45.100 -0.014 0.000 0.771 70 G HN 0.428 nan 8.290 nan 0.000 0.545 71 T N -0.343 114.160 114.554 -0.084 0.000 2.746 71 T HA -0.116 4.236 4.350 0.003 0.000 0.267 71 T C 2.017 176.759 174.700 0.071 0.000 1.039 71 T CA 1.226 63.331 62.100 0.008 0.000 1.142 71 T CB -0.358 68.483 68.868 -0.046 0.000 0.866 71 T HN 0.396 nan 8.240 nan 0.000 0.444 72 H N 0.255 119.292 119.070 -0.054 0.000 2.321 72 H HA -0.087 4.472 4.556 0.004 0.000 0.300 72 H C 2.408 177.701 175.328 -0.058 0.000 1.087 72 H CA 1.637 57.695 56.048 0.017 0.000 1.319 72 H CB -0.479 29.386 29.762 0.172 0.000 1.379 72 H HN 0.353 nan 8.280 nan 0.000 0.501 73 C N 0.918 120.230 119.300 0.020 0.000 2.432 73 C HA -0.089 4.373 4.460 0.003 0.000 0.277 73 C C 3.234 178.193 174.990 -0.052 0.000 1.249 73 C CA 1.028 60.019 59.018 -0.045 0.000 1.725 73 C CB -1.270 26.416 27.740 -0.089 0.000 2.028 73 C HN 0.696 nan 8.230 nan 0.000 0.477 74 A N 0.813 123.622 122.820 -0.020 0.000 1.940 74 A HA 0.032 4.354 4.320 0.003 0.000 0.219 74 A C 2.397 180.058 177.584 0.128 0.000 1.176 74 A CA 2.106 54.138 52.037 -0.009 0.000 0.631 74 A CB -1.215 17.706 19.000 -0.133 0.000 0.814 74 A HN 0.574 nan 8.150 nan 0.000 0.446 75 G N -1.198 107.685 108.800 0.140 0.000 2.418 75 G HA2 -0.163 3.799 3.960 0.003 0.000 0.217 75 G HA3 -0.163 3.799 3.960 0.003 0.000 0.217 75 G C 1.546 176.376 174.900 -0.116 0.000 1.158 75 G CA 1.631 46.727 45.100 -0.006 0.000 0.771 75 G HN 0.438 nan 8.290 nan 0.000 0.545 76 T N 0.681 115.109 114.554 -0.210 0.000 2.904 76 T HA -0.044 4.308 4.350 0.003 0.000 0.267 76 T C 2.576 177.102 174.700 -0.289 0.000 1.059 76 T CA 0.972 62.874 62.100 -0.331 0.000 1.137 76 T CB -0.099 68.511 68.868 -0.431 0.000 0.879 76 T HN 0.078 nan 8.240 nan 0.000 0.467 77 V N 0.797 120.611 119.914 -0.168 0.000 2.261 77 V HA -0.004 4.118 4.120 0.003 0.000 0.246 77 V C 2.341 178.373 176.094 -0.103 0.000 1.047 77 V CA 2.081 64.308 62.300 -0.121 0.000 1.015 77 V CB -0.661 31.117 31.823 -0.074 0.000 0.642 77 V HN 0.614 nan 8.190 nan 0.000 0.446 78 G N -0.862 107.908 108.800 -0.050 0.000 4.162 78 G HA2 0.172 4.135 3.960 0.003 0.000 0.252 78 G HA3 0.172 4.135 3.960 0.003 0.000 0.252 78 G C 0.302 175.223 174.900 0.035 0.000 1.064 78 G CA 0.610 45.697 45.100 -0.023 0.000 0.850 78 G HN 0.553 nan 8.290 nan 0.000 0.454 79 S N 0.382 116.093 115.700 0.017 0.000 2.593 79 S HA 0.233 4.705 4.470 0.003 0.000 0.269 79 S C 1.802 176.320 174.600 -0.135 0.000 1.334 79 S CA 0.172 58.314 58.200 -0.096 0.000 1.015 79 S CB 1.446 64.487 63.200 -0.265 0.000 0.912 79 S HN 0.573 nan 8.310 nan 0.000 0.541 80 R N 0.902 121.312 120.500 -0.150 0.000 2.091 80 R HA -0.096 4.246 4.340 0.003 0.000 0.238 80 R C 1.417 177.585 176.300 -0.220 0.000 1.136 80 R CA 1.866 57.880 56.100 -0.142 0.000 0.959 80 R CB -1.527 28.711 30.300 -0.104 0.000 0.856 80 R HN 0.659 nan 8.270 nan 0.000 0.437 81 T N -0.387 113.940 114.554 -0.377 0.000 3.021 81 T HA 0.068 4.420 4.350 0.003 0.000 0.245 81 T C 0.750 175.010 174.700 -0.734 0.000 1.028 81 T CA 0.733 62.447 62.100 -0.644 0.000 1.139 81 T CB -0.017 68.222 68.868 -1.049 0.000 0.884 81 T HN 0.287 nan 8.240 nan 0.000 0.457 82 Y N 1.225 121.401 120.300 -0.206 0.000 2.458 82 Y HA 0.523 5.076 4.550 0.005 0.000 0.256 82 Y C 1.391 177.110 175.900 -0.301 0.000 1.159 82 Y CA -1.092 56.857 58.100 -0.253 0.000 1.261 82 Y CB 0.209 38.495 38.460 -0.290 0.000 1.119 82 Y HN 0.138 nan 8.280 nan 0.000 0.524 83 G N -0.656 108.028 108.800 -0.194 0.000 2.417 83 G HA2 0.417 4.379 3.960 0.003 0.000 0.334 83 G HA3 0.417 4.379 3.960 0.003 0.000 0.334 83 G C 0.484 175.225 174.900 -0.265 0.000 1.150 83 G CA -0.413 44.556 45.100 -0.218 0.000 0.923 83 G HN -0.019 nan 8.290 nan 0.000 0.485 84 V N 1.109 120.853 119.914 -0.283 0.000 2.379 84 V HA 0.089 4.211 4.120 0.003 0.000 0.245 84 V C 1.868 177.864 176.094 -0.162 0.000 1.044 84 V CA 2.031 64.177 62.300 -0.257 0.000 1.036 84 V CB -0.281 31.413 31.823 -0.216 0.000 0.664 84 V HN 0.825 nan 8.190 nan 0.000 0.453 85 A N -0.384 122.366 122.820 -0.118 0.000 2.644 85 A HA 0.424 4.746 4.320 0.003 0.000 0.343 85 A C 0.804 178.344 177.584 -0.073 0.000 1.324 85 A CA -0.453 51.556 52.037 -0.048 0.000 0.846 85 A CB 0.186 19.199 19.000 0.021 0.000 1.128 85 A HN 0.369 nan 8.150 nan 0.000 0.484 86 K N -0.039 120.288 120.400 -0.122 0.000 2.525 86 K HA -0.013 4.309 4.320 0.003 0.000 0.192 86 K C 0.722 177.297 176.600 -0.041 0.000 1.029 86 K CA 0.542 56.769 56.287 -0.100 0.000 1.029 86 K CB 0.232 32.642 32.500 -0.149 0.000 0.814 86 K HN 0.319 nan 8.250 nan 0.000 0.503 87 K N 0.022 120.409 120.400 -0.022 0.000 2.469 87 K HA 0.092 4.414 4.320 0.003 0.000 0.204 87 K C 0.109 176.687 176.600 -0.036 0.000 1.047 87 K CA -0.151 56.127 56.287 -0.015 0.000 1.072 87 K CB 1.134 33.639 32.500 0.008 0.000 0.863 87 K HN 0.160 nan 8.250 nan 0.000 0.530 88 T N 1.691 116.215 114.554 -0.050 0.000 2.813 88 T HA 0.100 4.453 4.350 0.003 0.000 0.297 88 T C -0.162 174.444 174.700 -0.157 0.000 1.036 88 T CA -0.009 62.038 62.100 -0.088 0.000 1.044 88 T CB 0.493 69.313 68.868 -0.080 0.000 0.993 88 T HN 0.129 nan 8.240 nan 0.000 0.535 89 Q N 2.563 122.213 119.800 -0.250 0.000 2.256 89 Q HA 0.404 4.746 4.340 0.003 0.000 0.254 89 Q C -0.703 174.877 176.000 -0.701 0.000 0.916 89 Q CA -0.235 55.292 55.803 -0.460 0.000 0.932 89 Q CB 1.480 29.904 28.738 -0.523 0.000 1.207 89 Q HN 0.546 nan 8.270 nan 0.000 0.426 90 L N 3.415 124.214 121.223 -0.708 0.000 2.296 90 L HA 0.493 4.835 4.340 0.003 0.000 0.286 90 L C -0.774 175.657 176.870 -0.731 0.000 1.023 90 L CA -0.539 53.929 54.840 -0.620 0.000 0.812 90 L CB 0.620 42.409 42.059 -0.450 0.000 1.223 90 L HN 0.395 nan 8.230 nan 0.000 0.421 91 F N 0.978 120.730 119.950 -0.331 0.000 2.449 91 F HA 0.573 5.103 4.527 0.004 0.000 0.342 91 F C 0.802 176.508 175.800 -0.157 0.000 1.127 91 F CA -1.013 56.791 58.000 -0.327 0.000 0.975 91 F CB 1.849 40.439 39.000 -0.683 0.000 1.146 91 F HN 0.377 nan 8.300 nan 0.000 0.444 92 G N 1.948 110.796 108.800 0.080 0.000 2.356 92 G HA2 0.546 4.508 3.960 0.003 0.000 0.298 92 G HA3 0.546 4.508 3.960 0.003 0.000 0.298 92 G C -1.389 173.582 174.900 0.118 0.000 1.145 92 G CA -0.550 44.586 45.100 0.060 0.000 0.850 92 G HN 0.456 nan 8.290 nan 0.000 0.487 93 V N 2.728 122.728 119.914 0.143 0.000 2.380 93 V HA 0.304 4.426 4.120 0.003 0.000 0.286 93 V C 0.184 176.343 176.094 0.108 0.000 1.015 93 V CA -0.961 61.408 62.300 0.115 0.000 0.834 93 V CB 1.442 33.400 31.823 0.224 0.000 1.009 93 V HN 0.792 nan 8.190 nan 0.000 0.428 94 K N 3.930 124.376 120.400 0.076 0.000 2.183 94 K HA 0.301 4.623 4.320 0.003 0.000 0.272 94 K C 0.777 177.572 176.600 0.325 0.000 1.113 94 K CA -0.213 56.153 56.287 0.132 0.000 0.949 94 K CB 0.953 33.494 32.500 0.068 0.000 1.365 94 K HN 0.665 nan 8.250 nan 0.000 0.420 95 V N 2.252 122.335 119.914 0.281 0.000 3.650 95 V HA 0.245 4.367 4.120 0.003 0.000 0.271 95 V C 0.260 176.541 176.094 0.313 0.000 1.281 95 V CA -0.084 62.395 62.300 0.299 0.000 1.120 95 V CB -0.397 31.493 31.823 0.111 0.000 0.856 95 V HN 0.431 nan 8.190 nan 0.000 0.443 96 L N 2.434 123.745 121.223 0.146 0.000 2.329 96 L HA 0.573 4.915 4.340 0.003 0.000 0.279 96 L C -0.102 176.521 176.870 -0.411 0.000 1.014 96 L CA -0.855 53.953 54.840 -0.053 0.000 0.814 96 L CB 1.639 43.655 42.059 -0.071 0.000 1.257 96 L HN 0.285 nan 8.230 nan 0.000 0.424 97 D N -0.069 119.951 120.400 -0.633 0.000 2.393 97 D HA -0.025 4.617 4.640 0.003 0.000 0.246 97 D C 0.290 176.331 176.300 -0.431 0.000 1.275 97 D CA -0.361 53.119 54.000 -0.866 0.000 0.979 97 D CB 0.654 41.069 40.800 -0.643 0.000 1.101 97 D HN 0.370 nan 8.370 nan 0.000 0.505 98 D N -1.813 118.384 120.400 -0.339 0.000 2.371 98 D HA -0.072 4.570 4.640 0.003 0.000 0.221 98 D C 0.691 176.917 176.300 -0.123 0.000 0.986 98 D CA 0.362 54.246 54.000 -0.193 0.000 0.899 98 D CB -0.414 40.311 40.800 -0.124 0.000 0.902 98 D HN 0.301 nan 8.370 nan 0.000 0.530 99 N N -0.635 117.990 118.700 -0.125 0.000 2.336 99 N HA 0.184 4.926 4.740 0.003 0.000 0.189 99 N C 1.523 176.970 175.510 -0.105 0.000 1.113 99 N CA 0.501 53.501 53.050 -0.084 0.000 0.858 99 N CB 0.826 39.277 38.487 -0.060 0.000 0.970 99 N HN 0.422 nan 8.380 nan 0.000 0.471 100 G N -0.500 108.211 108.800 -0.148 0.000 2.157 100 G HA2 -0.236 3.726 3.960 0.003 0.000 0.248 100 G HA3 -0.236 3.726 3.960 0.003 0.000 0.248 100 G C 0.064 174.868 174.900 -0.160 0.000 0.979 100 G CA 0.357 45.350 45.100 -0.178 0.000 0.650 100 G HN 0.550 nan 8.290 nan 0.000 0.529 101 S N -0.678 114.943 115.700 -0.131 0.000 2.621 101 S HA 0.909 5.381 4.470 0.003 0.000 0.302 101 S C 0.309 174.875 174.600 -0.055 0.000 1.093 101 S CA -0.018 58.126 58.200 -0.093 0.000 1.017 101 S CB 2.236 65.394 63.200 -0.071 0.000 1.077 101 S HN 1.697 nan 8.310 nan 0.000 0.517 102 G N 0.219 109.004 108.800 -0.024 0.000 2.702 102 G HA2 0.467 4.429 3.960 0.003 0.000 0.296 102 G HA3 0.467 4.429 3.960 0.003 0.000 0.296 102 G C -1.557 173.339 174.900 -0.006 0.000 1.463 102 G CA -0.593 44.537 45.100 0.052 0.000 0.890 102 G HN 0.508 nan 8.290 nan 0.000 0.534 103 Q N 0.340 120.147 119.800 0.012 0.000 2.352 103 Q HA 0.169 4.512 4.340 0.003 0.000 0.260 103 Q C 0.879 176.904 176.000 0.042 0.000 0.976 103 Q CA -0.517 55.273 55.803 -0.022 0.000 0.881 103 Q CB 1.083 29.811 28.738 -0.016 0.000 1.235 103 Q HN 0.592 nan 8.270 nan 0.000 0.419 104 Y N 0.991 121.261 120.300 -0.049 0.000 2.256 104 Y HA -0.206 4.346 4.550 0.003 0.000 0.288 104 Y C 2.646 178.492 175.900 -0.091 0.000 1.155 104 Y CA 1.556 59.618 58.100 -0.064 0.000 1.203 104 Y CB -0.834 37.593 38.460 -0.056 0.000 0.980 104 Y HN 0.842 nan 8.280 nan 0.000 0.530 105 S N -1.896 113.843 115.700 0.065 0.000 2.399 105 S HA -0.164 4.308 4.470 0.003 0.000 0.231 105 S C 1.988 176.512 174.600 -0.126 0.000 1.022 105 S CA 1.595 59.776 58.200 -0.031 0.000 0.983 105 S CB -0.950 62.229 63.200 -0.035 0.000 0.803 105 S HN 0.390 nan 8.310 nan 0.000 0.480 106 T N 2.820 117.274 114.554 -0.167 0.000 2.777 106 T HA 0.155 4.507 4.350 0.003 0.000 0.266 106 T C 1.742 176.219 174.700 -0.371 0.000 1.040 106 T CA 1.357 63.226 62.100 -0.385 0.000 1.141 106 T CB -0.484 68.181 68.868 -0.338 0.000 0.868 106 T HN 0.383 nan 8.240 nan 0.000 0.444 107 I N 0.654 121.144 120.570 -0.134 0.000 2.208 107 I HA -0.149 4.023 4.170 0.003 0.000 0.245 107 I C 2.222 178.289 176.117 -0.084 0.000 1.097 107 I CA 1.306 62.571 61.300 -0.059 0.000 1.363 107 I CB -0.415 37.627 38.000 0.069 0.000 1.051 107 I HN 0.208 nan 8.210 nan 0.000 0.413 108 I N 0.677 121.191 120.570 -0.095 0.000 2.179 108 I HA -0.308 3.864 4.170 0.003 0.000 0.242 108 I C 2.802 178.871 176.117 -0.081 0.000 1.088 108 I CA 1.418 62.661 61.300 -0.094 0.000 1.357 108 I CB -0.484 37.457 38.000 -0.097 0.000 1.051 108 I HN 0.195 nan 8.210 nan 0.000 0.409 109 A N 0.844 123.584 122.820 -0.134 0.000 1.908 109 A HA -0.168 4.154 4.320 0.003 0.000 0.218 109 A C 2.431 180.029 177.584 0.023 0.000 1.181 109 A CA 2.017 53.998 52.037 -0.094 0.000 0.627 109 A CB -1.484 17.391 19.000 -0.209 0.000 0.818 109 A HN 0.480 nan 8.150 nan 0.000 0.445 110 G N -0.944 107.814 108.800 -0.071 0.000 2.422 110 G HA2 -0.190 3.772 3.960 0.003 0.000 0.218 110 G HA3 -0.190 3.772 3.960 0.003 0.000 0.218 110 G C 1.630 176.628 174.900 0.163 0.000 1.146 110 G CA 1.118 46.309 45.100 0.152 0.000 0.769 110 G HN 0.470 nan 8.290 nan 0.000 0.547 111 M N 0.494 120.127 119.600 0.054 0.000 2.099 111 M HA -0.034 4.448 4.480 0.003 0.000 0.262 111 M C 2.079 178.380 176.300 0.003 0.000 1.067 111 M CA 1.356 56.665 55.300 0.015 0.000 1.124 111 M CB -0.326 32.261 32.600 -0.022 0.000 1.353 111 M HN 0.064 nan 8.290 nan 0.000 0.410 112 D N 0.058 120.468 120.400 0.017 0.000 2.178 112 D HA -0.148 4.494 4.640 0.003 0.000 0.201 112 D C 1.669 177.980 176.300 0.018 0.000 0.980 112 D CA 1.062 55.063 54.000 0.002 0.000 0.842 112 D CB -0.319 40.485 40.800 0.007 0.000 0.948 112 D HN 0.269 nan 8.370 nan 0.000 0.472 113 F N 1.690 121.623 119.950 -0.029 0.000 2.065 113 F HA -0.265 4.264 4.527 0.003 0.000 0.298 113 F C 2.191 177.919 175.800 -0.120 0.000 1.112 113 F CA 1.264 59.248 58.000 -0.026 0.000 1.212 113 F CB -0.350 38.686 39.000 0.059 0.000 0.975 113 F HN -0.218 nan 8.300 nan 0.000 0.476 114 V N 0.657 120.473 119.914 -0.164 0.000 2.407 114 V HA -0.293 3.830 4.120 0.003 0.000 0.248 114 V C 2.766 178.559 176.094 -0.501 0.000 1.055 114 V CA 1.698 63.668 62.300 -0.549 0.000 1.049 114 V CB -1.566 29.922 31.823 -0.558 0.000 0.662 114 V HN 0.532 nan 8.190 nan 0.000 0.455 115 A N -0.796 121.852 122.820 -0.287 0.000 1.940 115 A HA -0.242 4.080 4.320 0.003 0.000 0.219 115 A C 2.545 179.999 177.584 -0.216 0.000 1.176 115 A CA 2.376 54.288 52.037 -0.209 0.000 0.631 115 A CB -0.585 18.338 19.000 -0.128 0.000 0.814 115 A HN 0.502 nan 8.150 nan 0.000 0.446 116 S N -0.861 114.681 115.700 -0.264 0.000 2.388 116 S HA -0.120 4.352 4.470 0.003 0.000 0.223 116 S C 1.752 176.157 174.600 -0.325 0.000 1.034 116 S CA 1.282 59.331 58.200 -0.251 0.000 0.963 116 S CB -0.362 62.703 63.200 -0.224 0.000 0.827 116 S HN 0.609 nan 8.310 nan 0.000 0.481 117 D N 1.445 121.513 120.400 -0.553 0.000 2.218 117 D HA -0.141 4.501 4.640 0.003 0.000 0.204 117 D C 1.996 178.135 176.300 -0.269 0.000 0.976 117 D CA 1.290 54.955 54.000 -0.559 0.000 0.853 117 D CB -0.155 40.023 40.800 -1.036 0.000 0.939 117 D HN 0.681 nan 8.370 nan 0.000 0.481 118 K N -0.217 120.061 120.400 -0.203 0.000 2.281 118 K HA -0.135 4.187 4.320 0.003 0.000 0.203 118 K C 1.260 177.828 176.600 -0.053 0.000 1.046 118 K CA 1.071 57.343 56.287 -0.026 0.000 0.938 118 K CB -0.204 32.298 32.500 0.004 0.000 0.737 118 K HN 0.063 nan 8.250 nan 0.000 0.458 119 N N 1.032 119.672 118.700 -0.098 0.000 2.550 119 N HA -0.048 4.694 4.740 0.003 0.000 0.186 119 N C 0.371 175.834 175.510 -0.077 0.000 1.110 119 N CA 0.567 53.571 53.050 -0.076 0.000 0.912 119 N CB -0.015 38.423 38.487 -0.082 0.000 0.968 119 N HN 0.356 nan 8.380 nan 0.000 0.448 120 N N 0.504 119.140 118.700 -0.106 0.000 2.236 120 N HA 0.073 4.815 4.740 0.003 0.000 0.196 120 N C -0.221 175.227 175.510 -0.104 0.000 1.114 120 N CA 0.132 53.121 53.050 -0.102 0.000 0.859 120 N CB 0.768 39.179 38.487 -0.126 0.000 0.982 120 N HN 0.089 nan 8.380 nan 0.000 0.493 121 R N 0.470 120.914 120.500 -0.092 0.000 2.854 121 R HA 0.371 4.713 4.340 0.003 0.000 0.271 121 R C -0.428 175.886 176.300 0.023 0.000 0.996 121 R CA -0.591 55.468 56.100 -0.068 0.000 0.961 121 R CB 0.715 30.909 30.300 -0.177 0.000 1.182 121 R HN -0.073 nan 8.270 nan 0.000 0.479 122 N N 0.862 119.605 118.700 0.072 0.000 2.462 122 N HA 0.217 4.959 4.740 0.003 0.000 0.242 122 N C -0.764 174.799 175.510 0.089 0.000 1.010 122 N CA -0.030 53.059 53.050 0.065 0.000 0.939 122 N CB 0.816 39.333 38.487 0.050 0.000 1.127 122 N HN 0.440 nan 8.380 nan 0.000 0.509 123 c N 3.191 121.835 118.600 0.074 0.000 3.471 123 c HA 0.206 4.778 4.570 0.003 0.000 0.191 123 c C -0.929 173.186 174.090 0.042 0.000 1.480 123 c CA -0.921 55.453 56.329 0.075 0.000 1.281 123 c CB 0.756 43.338 42.510 0.120 0.000 1.898 123 c HN 0.550 nan 8.230 nan 0.000 0.533 124 P HA -0.132 nan 4.420 nan 0.000 0.220 124 P C 1.189 178.490 177.300 0.003 0.000 1.148 124 P CA 1.490 64.597 63.100 0.011 0.000 0.803 124 P CB 0.266 31.969 31.700 0.005 0.000 0.782 125 K N -0.584 119.817 120.400 0.002 0.000 2.393 125 K HA 0.324 4.646 4.320 0.003 0.000 0.193 125 K C 1.282 177.880 176.600 -0.002 0.000 1.026 125 K CA 0.502 56.782 56.287 -0.011 0.000 1.064 125 K CB 0.252 32.739 32.500 -0.022 0.000 0.833 125 K HN 0.273 nan 8.250 nan 0.000 0.521 126 G N -0.001 108.810 108.800 0.019 0.000 2.381 126 G HA2 -0.072 3.890 3.960 0.003 0.000 0.672 126 G HA3 -0.072 3.890 3.960 0.003 0.000 0.672 126 G C -1.505 173.433 174.900 0.064 0.000 1.324 126 G CA -0.910 44.209 45.100 0.032 0.000 0.975 126 G HN -0.108 nan 8.290 nan 0.000 0.593 127 V N -0.370 119.593 119.914 0.082 0.000 2.656 127 V HA 0.790 4.912 4.120 0.003 0.000 0.307 127 V C 0.134 176.305 176.094 0.128 0.000 1.051 127 V CA -0.769 61.617 62.300 0.143 0.000 0.893 127 V CB 1.701 33.630 31.823 0.177 0.000 0.999 127 V HN 1.061 nan 8.190 nan 0.000 0.426 128 V N 2.424 122.437 119.914 0.166 0.000 2.823 128 V HA 0.940 5.062 4.120 0.003 0.000 0.312 128 V C -0.020 176.192 176.094 0.196 0.000 1.072 128 V CA -0.591 61.790 62.300 0.136 0.000 0.937 128 V CB 2.096 33.978 31.823 0.098 0.000 1.013 128 V HN 1.067 nan 8.190 nan 0.000 0.430 129 A N 1.906 124.810 122.820 0.140 0.000 2.356 129 A HA 0.814 5.136 4.320 0.003 0.000 0.310 129 A C -0.506 177.144 177.584 0.109 0.000 1.075 129 A CA -0.503 51.626 52.037 0.154 0.000 0.746 129 A CB 1.855 20.907 19.000 0.088 0.000 1.221 129 A HN 0.734 nan 8.150 nan 0.000 0.443 130 S N 1.481 117.250 115.700 0.115 0.000 2.456 130 S HA 0.610 5.082 4.470 0.003 0.000 0.316 130 S C -1.237 173.416 174.600 0.088 0.000 1.089 130 S CA -0.388 57.863 58.200 0.084 0.000 1.101 130 S CB 0.004 63.242 63.200 0.063 0.000 0.995 130 S HN 0.526 nan 8.310 nan 0.000 0.468 131 L N 4.799 126.069 121.223 0.079 0.000 2.387 131 L HA 0.413 4.755 4.340 0.003 0.000 0.259 131 L C 0.294 177.220 176.870 0.093 0.000 1.050 131 L CA 0.148 55.038 54.840 0.084 0.000 0.922 131 L CB 1.244 43.342 42.059 0.065 0.000 1.280 131 L HN 0.533 nan 8.230 nan 0.000 0.449 132 S N 4.007 119.780 115.700 0.122 0.000 3.965 132 S HA 0.596 5.068 4.470 0.003 0.000 0.195 132 S C -0.274 174.441 174.600 0.192 0.000 1.449 132 S CA -0.385 57.913 58.200 0.163 0.000 0.965 132 S CB -0.652 62.651 63.200 0.172 0.000 1.459 132 S HN 0.401 nan 8.310 nan 0.000 0.476 133 L N -2.050 119.241 121.223 0.114 0.000 2.775 133 L HA 1.069 5.411 4.340 0.003 0.000 0.263 133 L C -0.439 176.485 176.870 0.089 0.000 1.017 133 L CA -0.733 54.155 54.840 0.080 0.000 0.891 133 L CB 0.888 42.994 42.059 0.078 0.000 1.482 133 L HN 0.207 nan 8.230 nan 0.000 0.410 134 G N -1.880 106.981 108.800 0.102 0.000 2.325 134 G HA2 0.669 4.631 3.960 0.003 0.000 0.297 134 G HA3 0.669 4.631 3.960 0.003 0.000 0.297 134 G C -1.067 173.946 174.900 0.190 0.000 1.448 134 G CA 0.182 45.388 45.100 0.176 0.000 0.838 134 G HN 1.407 nan 8.290 nan 0.000 0.579 135 G N -1.409 107.586 108.800 0.325 0.000 2.896 135 G HA2 0.843 4.805 3.960 0.003 0.000 0.247 135 G HA3 0.843 4.805 3.960 0.003 0.000 0.247 135 G C 0.361 175.501 174.900 0.401 0.000 1.187 135 G CA 0.543 45.804 45.100 0.269 0.000 0.837 135 G HN 1.622 nan 8.290 nan 0.000 0.559 136 G N -1.519 107.437 108.800 0.259 0.000 2.599 136 G HA2 0.418 4.380 3.960 0.003 0.000 0.264 136 G HA3 0.418 4.380 3.960 0.003 0.000 0.264 136 G C -0.498 174.505 174.900 0.173 0.000 1.200 136 G CA -0.323 44.857 45.100 0.134 0.000 0.896 136 G HN 0.661 nan 8.290 nan 0.000 0.536 137 Y N 0.456 120.731 120.300 -0.041 0.000 2.810 137 Y HA 0.283 4.835 4.550 0.003 0.000 0.332 137 Y C 0.653 176.563 175.900 0.017 0.000 1.243 137 Y CA 1.021 59.104 58.100 -0.028 0.000 1.537 137 Y CB 0.516 38.930 38.460 -0.077 0.000 1.265 137 Y HN 0.446 nan 8.280 nan 0.000 0.572 138 S N 3.812 119.053 115.700 -0.765 0.000 2.720 138 S HA 0.272 4.744 4.470 0.003 0.000 0.278 138 S C 0.484 174.608 174.600 -0.792 0.000 1.172 138 S CA -0.216 57.634 58.200 -0.582 0.000 1.019 138 S CB 0.671 63.621 63.200 -0.416 0.000 1.049 138 S HN 0.888 nan 8.310 nan 0.000 0.483 139 S N 3.692 119.080 115.700 -0.520 0.000 2.399 139 S HA -0.132 4.340 4.470 0.003 0.000 0.231 139 S C 1.998 176.460 174.600 -0.229 0.000 1.022 139 S CA 1.579 59.599 58.200 -0.299 0.000 0.983 139 S CB -0.850 62.340 63.200 -0.018 0.000 0.803 139 S HN 1.108 nan 8.310 nan 0.000 0.480 140 S N 1.566 117.140 115.700 -0.211 0.000 2.383 140 S HA -0.003 4.469 4.470 0.003 0.000 0.227 140 S C 1.832 176.292 174.600 -0.234 0.000 1.026 140 S CA 0.912 59.008 58.200 -0.174 0.000 0.981 140 S CB -0.986 62.136 63.200 -0.130 0.000 0.818 140 S HN 0.371 nan 8.310 nan 0.000 0.472 141 V N 3.118 122.809 119.914 -0.372 0.000 2.358 141 V HA -0.138 3.984 4.120 0.003 0.000 0.246 141 V C 2.466 178.385 176.094 -0.292 0.000 1.047 141 V CA 1.994 64.039 62.300 -0.425 0.000 1.035 141 V CB -1.116 30.237 31.823 -0.783 0.000 0.658 141 V HN 0.445 nan 8.190 nan 0.000 0.452 142 N N 0.232 118.754 118.700 -0.298 0.000 2.120 142 N HA -0.122 4.620 4.740 0.003 0.000 0.188 142 N C 2.086 177.523 175.510 -0.122 0.000 1.024 142 N CA 1.708 54.645 53.050 -0.189 0.000 0.852 142 N CB -0.466 37.915 38.487 -0.178 0.000 1.003 142 N HN 0.348 nan 8.380 nan 0.000 0.424 143 S N 0.371 115.998 115.700 -0.123 0.000 2.399 143 S HA -0.017 4.455 4.470 0.003 0.000 0.231 143 S C 2.002 176.557 174.600 -0.076 0.000 1.022 143 S CA 0.944 59.096 58.200 -0.080 0.000 0.983 143 S CB -0.263 62.895 63.200 -0.070 0.000 0.803 143 S HN 0.500 nan 8.310 nan 0.000 0.480 144 A N 1.540 124.302 122.820 -0.097 0.000 1.902 144 A HA 0.101 4.423 4.320 0.003 0.000 0.217 144 A C 2.341 179.885 177.584 -0.067 0.000 1.181 144 A CA 1.667 53.655 52.037 -0.081 0.000 0.623 144 A CB -1.014 17.928 19.000 -0.096 0.000 0.818 144 A HN 0.513 nan 8.150 nan 0.000 0.443 145 A N -0.190 122.585 122.820 -0.075 0.000 1.930 145 A HA 0.194 4.516 4.320 0.003 0.000 0.217 145 A C 2.482 180.043 177.584 -0.038 0.000 1.175 145 A CA 1.945 53.952 52.037 -0.052 0.000 0.627 145 A CB -0.941 18.028 19.000 -0.051 0.000 0.815 145 A HN 1.028 nan 8.150 nan 0.000 0.443 146 A N -0.160 122.636 122.820 -0.039 0.000 1.902 146 A HA -0.159 4.163 4.320 0.003 0.000 0.217 146 A C 2.251 179.819 177.584 -0.027 0.000 1.181 146 A CA 1.477 53.498 52.037 -0.027 0.000 0.623 146 A CB -0.453 18.532 19.000 -0.024 0.000 0.818 146 A HN 0.545 nan 8.150 nan 0.000 0.443 147 R N -1.221 119.257 120.500 -0.036 0.000 2.081 147 R HA -0.109 4.233 4.340 0.003 0.000 0.235 147 R C 2.131 178.407 176.300 -0.040 0.000 1.131 147 R CA 1.403 57.481 56.100 -0.036 0.000 0.960 147 R CB -0.623 29.652 30.300 -0.041 0.000 0.856 147 R HN 0.488 nan 8.270 nan 0.000 0.436 148 L N 1.483 122.679 121.223 -0.045 0.000 2.012 148 L HA -0.244 4.098 4.340 0.003 0.000 0.210 148 L C 2.431 179.277 176.870 -0.039 0.000 1.073 148 L CA 1.927 56.736 54.840 -0.052 0.000 0.748 148 L CB -0.649 41.378 42.059 -0.053 0.000 0.891 148 L HN 0.078 nan 8.230 nan 0.000 0.431 149 Q N -0.735 119.051 119.800 -0.024 0.000 2.061 149 Q HA -0.226 4.116 4.340 0.003 0.000 0.204 149 Q C 2.511 178.504 176.000 -0.012 0.000 0.984 149 Q CA 2.390 58.187 55.803 -0.011 0.000 0.846 149 Q CB -0.713 28.023 28.738 -0.002 0.000 0.902 149 Q HN 0.601 nan 8.270 nan 0.000 0.421 150 S N -0.668 115.022 115.700 -0.016 0.000 2.400 150 S HA -0.172 4.300 4.470 0.003 0.000 0.232 150 S C 1.857 176.445 174.600 -0.019 0.000 1.025 150 S CA 1.635 59.826 58.200 -0.015 0.000 0.993 150 S CB -0.647 62.543 63.200 -0.016 0.000 0.808 150 S HN 0.649 nan 8.310 nan 0.000 0.478 151 S N -0.156 115.526 115.700 -0.029 0.000 2.555 151 S HA 0.278 4.751 4.470 0.003 0.000 0.230 151 S C 1.381 175.963 174.600 -0.030 0.000 0.978 151 S CA 0.998 59.176 58.200 -0.036 0.000 0.934 151 S CB -0.521 62.646 63.200 -0.056 0.000 0.766 151 S HN 1.489 nan 8.310 nan 0.000 0.533 152 G N -0.330 108.458 108.800 -0.019 0.000 2.151 152 G HA2 -0.119 3.843 3.960 0.003 0.000 0.156 152 G HA3 -0.119 3.843 3.960 0.003 0.000 0.156 152 G C -0.306 174.594 174.900 0.000 0.000 1.017 152 G CA -0.236 44.859 45.100 -0.008 0.000 0.686 152 G HN 0.699 nan 8.290 nan 0.000 0.503 153 V N 1.901 121.814 119.914 -0.003 0.000 2.495 153 V HA 0.656 4.778 4.120 0.003 0.000 0.298 153 V C 0.750 176.857 176.094 0.023 0.000 1.031 153 V CA -1.012 61.297 62.300 0.014 0.000 0.871 153 V CB 1.825 33.640 31.823 -0.013 0.000 0.988 153 V HN 0.429 nan 8.190 nan 0.000 0.432 154 M N 5.871 125.496 119.600 0.042 0.000 2.350 154 M HA 0.275 4.757 4.480 0.003 0.000 0.338 154 M C -0.943 175.387 176.300 0.049 0.000 1.559 154 M CA 0.259 55.587 55.300 0.046 0.000 1.217 154 M CB 0.573 33.206 32.600 0.055 0.000 1.808 154 M HN 0.449 nan 8.290 nan 0.000 0.458 155 V N 5.873 125.810 119.914 0.038 0.000 2.383 155 V HA 0.584 4.706 4.120 0.003 0.000 0.275 155 V C 0.317 176.436 176.094 0.041 0.000 1.036 155 V CA -0.799 61.523 62.300 0.037 0.000 0.889 155 V CB 0.761 32.595 31.823 0.019 0.000 0.985 155 V HN 0.899 nan 8.190 nan 0.000 0.459 156 A N 5.443 128.293 122.820 0.049 0.000 2.303 156 A HA 0.867 5.189 4.320 0.003 0.000 0.320 156 A C -0.460 177.151 177.584 0.046 0.000 1.192 156 A CA -0.534 51.532 52.037 0.048 0.000 0.821 156 A CB 1.487 20.521 19.000 0.056 0.000 1.188 156 A HN 1.333 nan 8.150 nan 0.000 0.492 157 V N 0.109 120.046 119.914 0.038 0.000 2.823 157 V HA 0.913 5.035 4.120 0.003 0.000 0.312 157 V C 0.245 176.360 176.094 0.035 0.000 1.072 157 V CA -0.519 61.805 62.300 0.040 0.000 0.937 157 V CB 1.203 33.045 31.823 0.033 0.000 1.013 157 V HN 1.680 nan 8.190 nan 0.000 0.430 158 A N 3.078 125.926 122.820 0.047 0.000 2.477 158 A HA 0.708 5.030 4.320 0.003 0.000 0.246 158 A C 1.460 179.055 177.584 0.019 0.000 1.078 158 A CA 0.224 52.286 52.037 0.042 0.000 0.770 158 A CB 0.736 19.775 19.000 0.064 0.000 1.011 158 A HN 2.136 nan 8.150 nan 0.000 0.494 159 A N 2.104 124.920 122.820 -0.007 0.000 2.014 159 A HA 0.456 4.778 4.320 0.003 0.000 0.218 159 A C 1.489 179.034 177.584 -0.065 0.000 1.163 159 A CA 1.600 53.618 52.037 -0.031 0.000 0.652 159 A CB -0.884 18.073 19.000 -0.073 0.000 0.808 159 A HN 2.846 nan 8.150 nan 0.000 0.449 160 G N -0.666 108.100 108.800 -0.057 0.000 2.555 160 G HA2 0.035 3.997 3.960 0.003 0.000 0.686 160 G HA3 0.035 3.997 3.960 0.003 0.000 0.686 160 G C -0.393 174.467 174.900 -0.066 0.000 1.275 160 G CA -0.007 45.006 45.100 -0.145 0.000 0.871 160 G HN 0.990 nan 8.290 nan 0.000 0.603 161 N N -0.204 118.449 118.700 -0.079 0.000 2.401 161 N HA 0.088 4.830 4.740 0.003 0.000 0.264 161 N C 0.301 175.843 175.510 0.054 0.000 1.238 161 N CA -0.331 52.770 53.050 0.086 0.000 0.889 161 N CB 0.069 38.541 38.487 -0.026 0.000 1.196 161 N HN 0.485 nan 8.380 nan 0.000 0.511 162 N N 1.064 119.728 118.700 -0.061 0.000 2.230 162 N HA -0.049 4.693 4.740 0.003 0.000 0.202 162 N C -0.196 175.351 175.510 0.063 0.000 1.119 162 N CA -0.162 52.873 53.050 -0.024 0.000 0.851 162 N CB -0.026 38.387 38.487 -0.123 0.000 0.990 162 N HN 0.234 nan 8.380 nan 0.000 0.497 163 N N 1.103 119.867 118.700 0.107 0.000 2.714 163 N HA -0.225 4.517 4.740 0.003 0.000 0.252 163 N C -1.041 174.601 175.510 0.220 0.000 1.014 163 N CA 0.702 53.877 53.050 0.207 0.000 0.735 163 N CB -0.958 37.654 38.487 0.209 0.000 0.924 163 N HN 0.450 nan 8.380 nan 0.000 0.540 164 A N -0.356 122.401 122.820 -0.107 0.000 2.564 164 A HA 0.498 4.820 4.320 0.003 0.000 0.288 164 A C -0.899 176.168 177.584 -0.860 0.000 1.164 164 A CA -0.550 51.313 52.037 -0.290 0.000 0.712 164 A CB 0.985 20.015 19.000 0.050 0.000 1.303 164 A HN 0.261 nan 8.150 nan 0.000 0.418 165 D N 0.983 121.041 120.400 -0.570 0.000 2.401 165 D HA 0.318 4.960 4.640 0.003 0.000 0.254 165 D C 1.282 177.559 176.300 -0.038 0.000 1.192 165 D CA 0.773 54.558 54.000 -0.359 0.000 0.885 165 D CB 1.397 42.159 40.800 -0.064 0.000 1.147 165 D HN 0.572 nan 8.370 nan 0.000 0.478 166 A N 5.197 128.000 122.820 -0.027 0.000 2.216 166 A HA -0.180 4.142 4.320 0.003 0.000 0.214 166 A C 2.067 179.764 177.584 0.188 0.000 1.160 166 A CA 0.878 53.007 52.037 0.153 0.000 0.725 166 A CB -0.350 18.679 19.000 0.049 0.000 0.784 166 A HN 0.775 nan 8.150 nan 0.000 0.472 167 R N -0.354 120.202 120.500 0.095 0.000 2.211 167 R HA -0.110 4.232 4.340 0.003 0.000 0.240 167 R C 0.293 176.616 176.300 0.039 0.000 1.144 167 R CA 1.668 57.806 56.100 0.062 0.000 0.992 167 R CB -0.504 29.804 30.300 0.013 0.000 0.869 167 R HN 0.337 nan 8.270 nan 0.000 0.462 168 N N -0.372 118.303 118.700 -0.041 0.000 2.276 168 N HA 0.092 4.834 4.740 0.003 0.000 0.212 168 N C -1.121 174.073 175.510 -0.526 0.000 1.127 168 N CA 0.223 53.112 53.050 -0.269 0.000 0.834 168 N CB 0.374 38.618 38.487 -0.405 0.000 1.014 168 N HN 0.204 nan 8.380 nan 0.000 0.491 169 Y N -0.691 119.694 120.300 0.142 0.000 2.536 169 Y HA 0.467 5.019 4.550 0.004 0.000 0.347 169 Y C 0.212 176.168 175.900 0.093 0.000 1.000 169 Y CA -0.797 57.373 58.100 0.117 0.000 1.051 169 Y CB 1.828 40.329 38.460 0.068 0.000 1.259 169 Y HN -0.306 nan 8.280 nan 0.000 0.468 170 S N 2.502 118.316 115.700 0.190 0.000 2.548 170 S HA 0.352 4.824 4.470 0.003 0.000 0.286 170 S C -2.385 172.242 174.600 0.046 0.000 1.098 170 S CA -1.329 56.877 58.200 0.011 0.000 0.930 170 S CB 2.093 65.145 63.200 -0.248 0.000 1.070 170 S HN 0.479 nan 8.310 nan 0.000 0.480 171 P HA 0.139 nan 4.420 nan 0.000 0.249 171 P C 0.975 178.284 177.300 0.015 0.000 1.241 171 P CA 0.149 63.223 63.100 -0.043 0.000 0.781 171 P CB -0.182 31.488 31.700 -0.050 0.000 1.088 172 A N 1.777 124.637 122.820 0.065 0.000 1.958 172 A HA -0.228 4.094 4.320 0.003 0.000 0.221 172 A C 2.282 179.912 177.584 0.077 0.000 1.178 172 A CA 2.549 54.630 52.037 0.073 0.000 0.642 172 A CB -1.513 17.553 19.000 0.109 0.000 0.816 172 A HN 0.430 nan 8.150 nan 0.000 0.453 173 S N -0.604 115.160 115.700 0.108 0.000 2.603 173 S HA 0.104 4.576 4.470 0.003 0.000 0.220 173 S C 0.543 175.203 174.600 0.099 0.000 0.967 173 S CA 0.470 58.747 58.200 0.128 0.000 0.920 173 S CB -0.196 63.142 63.200 0.229 0.000 0.773 173 S HN 0.503 nan 8.310 nan 0.000 0.529 174 E N 3.205 123.436 120.200 0.051 0.000 2.328 174 E HA 0.221 4.573 4.350 0.003 0.000 0.265 174 E C -1.865 174.756 176.600 0.035 0.000 1.057 174 E CA -2.338 54.080 56.400 0.031 0.000 0.916 174 E CB 0.806 30.501 29.700 -0.008 0.000 0.993 174 E HN 0.101 nan 8.360 nan 0.000 0.446 175 P HA -0.125 nan 4.420 nan 0.000 0.218 175 P C 0.745 178.061 177.300 0.027 0.000 1.149 175 P CA 1.329 64.450 63.100 0.034 0.000 0.817 175 P CB 0.177 31.897 31.700 0.034 0.000 0.785 176 S N -1.806 113.906 115.700 0.020 0.000 2.558 176 S HA 0.095 4.567 4.470 0.003 0.000 0.217 176 S C 0.880 175.490 174.600 0.018 0.000 0.975 176 S CA -0.080 58.131 58.200 0.018 0.000 0.912 176 S CB -1.302 61.905 63.200 0.011 0.000 0.776 176 S HN 0.052 nan 8.310 nan 0.000 0.526 177 V N -1.843 118.081 119.914 0.017 0.000 3.302 177 V HA 0.607 4.729 4.120 0.003 0.000 0.316 177 V C 0.221 176.330 176.094 0.025 0.000 1.111 177 V CA -1.429 60.883 62.300 0.019 0.000 1.029 177 V CB 0.865 32.696 31.823 0.013 0.000 1.170 177 V HN 0.264 nan 8.190 nan 0.000 0.452 178 c N 1.807 120.424 118.600 0.029 0.000 2.223 178 c HA 0.650 5.222 4.570 0.003 0.000 0.324 178 c C 0.630 174.731 174.090 0.018 0.000 1.196 178 c CA 0.064 56.411 56.329 0.030 0.000 1.628 178 c CB -0.969 41.568 42.510 0.043 0.000 2.229 178 c HN 1.001 nan 8.230 nan 0.000 0.486 179 T N 5.302 119.858 114.554 0.003 0.000 2.743 179 T HA 0.427 4.779 4.350 0.003 0.000 0.293 179 T C -0.232 174.429 174.700 -0.065 0.000 0.945 179 T CA -0.186 61.904 62.100 -0.016 0.000 1.030 179 T CB 0.879 69.740 68.868 -0.010 0.000 0.912 179 T HN 0.494 nan 8.240 nan 0.000 0.483 180 V N 3.344 123.216 119.914 -0.070 0.000 2.409 180 V HA 0.687 4.809 4.120 0.003 0.000 0.291 180 V C 0.808 176.792 176.094 -0.182 0.000 1.020 180 V CA -0.830 61.401 62.300 -0.114 0.000 0.848 180 V CB 1.545 33.356 31.823 -0.020 0.000 0.990 180 V HN 0.993 nan 8.190 nan 0.000 0.430 181 G N 2.864 111.385 108.800 -0.464 0.000 2.522 181 G HA2 0.739 4.701 3.960 0.003 0.000 0.304 181 G HA3 0.739 4.701 3.960 0.003 0.000 0.304 181 G C -0.496 174.349 174.900 -0.092 0.000 1.210 181 G CA -0.240 44.564 45.100 -0.493 0.000 0.960 181 G HN 1.080 nan 8.290 nan 0.000 0.497 182 A N -0.240 122.710 122.820 0.217 0.000 2.350 182 A HA 0.806 5.128 4.320 0.003 0.000 0.324 182 A C 0.230 178.024 177.584 0.351 0.000 1.118 182 A CA -0.095 52.124 52.037 0.304 0.000 0.783 182 A CB 1.409 20.591 19.000 0.303 0.000 1.236 182 A HN 1.628 nan 8.150 nan 0.000 0.457 183 S N 0.860 116.732 115.700 0.287 0.000 2.677 183 S HA 0.808 5.280 4.470 0.003 0.000 0.304 183 S C -0.787 173.973 174.600 0.265 0.000 1.108 183 S CA -0.405 57.906 58.200 0.184 0.000 0.944 183 S CB 1.638 64.929 63.200 0.151 0.000 1.127 183 S HN 0.868 nan 8.310 nan 0.000 0.511 184 D N -0.999 119.467 120.400 0.109 0.000 2.506 184 D HA 0.328 4.970 4.640 0.003 0.000 0.254 184 D C 1.079 177.045 176.300 -0.557 0.000 1.089 184 D CA -1.077 52.890 54.000 -0.056 0.000 1.050 184 D CB 0.635 41.393 40.800 -0.070 0.000 1.221 184 D HN 0.682 nan 8.370 nan 0.000 0.589 185 R N -1.000 118.730 120.500 -1.282 0.000 2.280 185 R HA -0.051 4.291 4.340 0.003 0.000 0.207 185 R C 0.233 175.935 176.300 -0.996 0.000 1.043 185 R CA 0.853 55.885 56.100 -1.779 0.000 1.006 185 R CB -0.571 28.519 30.300 -2.017 0.000 0.885 185 R HN 0.389 nan 8.270 nan 0.000 0.467 186 Y N 1.252 121.324 120.300 -0.379 0.000 2.571 186 Y HA 0.221 4.773 4.550 0.004 0.000 0.275 186 Y C -0.313 175.495 175.900 -0.153 0.000 1.179 186 Y CA -0.759 57.212 58.100 -0.215 0.000 1.242 186 Y CB 0.306 38.660 38.460 -0.175 0.000 1.126 186 Y HN 0.077 nan 8.280 nan 0.000 0.524 187 D N 0.448 120.809 120.400 -0.064 0.000 2.870 187 D HA -0.206 4.436 4.640 0.003 0.000 0.228 187 D C -0.235 176.030 176.300 -0.059 0.000 1.147 187 D CA 0.545 54.521 54.000 -0.041 0.000 0.757 187 D CB -0.894 39.888 40.800 -0.030 0.000 1.091 187 D HN 0.416 nan 8.370 nan 0.000 0.429 188 R N 0.306 120.775 120.500 -0.052 0.000 2.428 188 R HA 0.445 4.787 4.340 0.003 0.000 0.294 188 R C 0.776 177.009 176.300 -0.111 0.000 1.000 188 R CA -0.862 55.191 56.100 -0.079 0.000 0.960 188 R CB 1.477 31.747 30.300 -0.050 0.000 1.076 188 R HN 0.028 nan 8.270 nan 0.000 0.475 189 R N 1.474 121.876 120.500 -0.163 0.000 2.537 189 R HA -0.020 4.322 4.340 0.003 0.000 0.281 189 R C -0.517 175.706 176.300 -0.128 0.000 0.988 189 R CA 0.321 56.329 56.100 -0.154 0.000 1.077 189 R CB 0.442 30.656 30.300 -0.143 0.000 0.932 189 R HN 0.593 nan 8.270 nan 0.000 0.409 190 S N 2.291 117.892 115.700 -0.165 0.000 2.558 190 S HA -0.083 4.389 4.470 0.003 0.000 0.288 190 S C 1.491 175.779 174.600 -0.520 0.000 1.318 190 S CA 0.063 58.002 58.200 -0.436 0.000 1.056 190 S CB 1.275 63.989 63.200 -0.811 0.000 0.853 190 S HN 0.833 nan 8.310 nan 0.000 0.505 191 S N 2.016 117.455 115.700 -0.435 0.000 2.419 191 S HA -0.160 4.312 4.470 0.003 0.000 0.233 191 S C 1.342 175.883 174.600 -0.099 0.000 1.016 191 S CA 1.226 59.325 58.200 -0.167 0.000 0.974 191 S CB -0.671 62.521 63.200 -0.013 0.000 0.786 191 S HN 0.824 nan 8.310 nan 0.000 0.492 192 F N 1.421 121.426 119.950 0.092 0.000 2.754 192 F HA 0.503 5.032 4.527 0.003 0.000 0.297 192 F C 0.949 176.805 175.800 0.093 0.000 1.122 192 F CA -0.662 57.385 58.000 0.079 0.000 1.400 192 F CB -0.899 38.134 39.000 0.054 0.000 1.117 192 F HN 0.095 nan 8.300 nan 0.000 0.587 193 S N 2.021 117.642 115.700 -0.131 0.000 2.537 193 S HA 0.097 4.569 4.470 0.003 0.000 0.286 193 S C 0.390 175.096 174.600 0.177 0.000 1.299 193 S CA -0.614 57.648 58.200 0.104 0.000 1.067 193 S CB -0.217 63.047 63.200 0.106 0.000 0.864 193 S HN 0.295 nan 8.310 nan 0.000 0.494 194 N N 2.508 121.260 118.700 0.086 0.000 2.326 194 N HA 0.323 5.065 4.740 0.003 0.000 0.239 194 N C -0.322 175.236 175.510 0.080 0.000 1.301 194 N CA 0.255 53.275 53.050 -0.049 0.000 0.909 194 N CB 0.124 38.509 38.487 -0.170 0.000 1.156 194 N HN 0.742 nan 8.380 nan 0.000 0.462 195 Y N -3.368 116.990 120.300 0.097 0.000 2.889 195 Y HA 0.818 5.370 4.550 0.003 0.000 0.317 195 Y C 0.343 176.303 175.900 0.101 0.000 1.414 195 Y CA -1.002 57.173 58.100 0.125 0.000 1.091 195 Y CB 0.579 39.137 38.460 0.165 0.000 1.358 195 Y HN 0.756 nan 8.280 nan 0.000 0.487 196 G N -0.306 108.714 108.800 0.367 0.000 2.423 196 G HA2 0.160 4.122 3.960 0.003 0.000 0.684 196 G HA3 0.160 4.122 3.960 0.003 0.000 0.684 196 G C 0.265 175.253 174.900 0.148 0.000 1.309 196 G CA -0.183 45.061 45.100 0.240 0.000 0.950 196 G HN 1.523 nan 8.290 nan 0.000 0.587 197 S N -1.375 114.391 115.700 0.111 0.000 2.442 197 S HA -0.070 4.402 4.470 0.003 0.000 0.236 197 S C 2.258 176.893 174.600 0.057 0.000 1.007 197 S CA 2.141 60.386 58.200 0.073 0.000 0.965 197 S CB 0.098 63.334 63.200 0.059 0.000 0.773 197 S HN 1.822 nan 8.310 nan 0.000 0.504 198 V N 0.605 120.552 119.914 0.055 0.000 3.217 198 V HA 0.258 4.380 4.120 0.003 0.000 0.264 198 V C 0.554 176.663 176.094 0.025 0.000 1.135 198 V CA 0.281 62.606 62.300 0.043 0.000 1.142 198 V CB -0.635 31.218 31.823 0.051 0.000 0.754 198 V HN 0.384 nan 8.190 nan 0.000 0.484 199 L N 0.993 122.226 121.223 0.018 0.000 2.485 199 L HA 0.150 4.492 4.340 0.003 0.000 0.275 199 L C 1.328 178.192 176.870 -0.009 0.000 1.207 199 L CA 1.003 55.822 54.840 -0.035 0.000 0.855 199 L CB 0.350 42.352 42.059 -0.094 0.000 1.114 199 L HN 0.234 nan 8.230 nan 0.000 0.485 200 D N 1.802 122.186 120.400 -0.026 0.000 2.422 200 D HA 0.239 4.881 4.640 0.003 0.000 0.218 200 D C -0.065 176.253 176.300 0.031 0.000 1.047 200 D CA 0.597 54.605 54.000 0.013 0.000 0.885 200 D CB 1.239 42.052 40.800 0.022 0.000 1.035 200 D HN 0.254 nan 8.370 nan 0.000 0.502 201 I N -0.585 119.972 120.570 -0.022 0.000 2.842 201 I HA 0.257 4.429 4.170 0.003 0.000 0.296 201 I C -1.968 174.092 176.117 -0.095 0.000 1.538 201 I CA -0.664 60.661 61.300 0.042 0.000 0.994 201 I CB 1.844 39.883 38.000 0.064 0.000 1.372 201 I HN -0.334 nan 8.210 nan 0.000 0.478 202 F N 3.723 123.707 119.950 0.056 0.000 2.458 202 F HA 0.858 5.387 4.527 0.003 0.000 0.330 202 F C 0.845 176.670 175.800 0.041 0.000 1.082 202 F CA -0.110 57.922 58.000 0.053 0.000 0.995 202 F CB 2.155 41.182 39.000 0.046 0.000 1.170 202 F HN 0.502 nan 8.300 nan 0.000 0.478 203 G N 1.423 110.329 108.800 0.178 0.000 2.680 203 G HA2 0.607 4.569 3.960 0.003 0.000 0.290 203 G HA3 0.607 4.569 3.960 0.003 0.000 0.290 203 G C -3.254 171.634 174.900 -0.019 0.000 1.355 203 G CA -2.087 43.040 45.100 0.045 0.000 0.903 203 G HN 0.214 nan 8.290 nan 0.000 0.474 204 P HA 0.201 nan 4.420 nan 0.000 0.263 204 P C 0.621 177.837 177.300 -0.140 0.000 1.195 204 P CA 0.614 63.489 63.100 -0.374 0.000 0.762 204 P CB 1.219 32.162 31.700 -1.260 0.000 0.799 205 G N 1.709 110.624 108.800 0.193 0.000 3.314 205 G HA2 0.044 4.006 3.960 0.003 0.000 0.230 205 G HA3 0.044 4.006 3.960 0.003 0.000 0.230 205 G C -0.148 175.018 174.900 0.443 0.000 1.058 205 G CA 0.121 45.404 45.100 0.306 0.000 0.926 205 G HN 0.416 nan 8.290 nan 0.000 0.564 206 T N 2.250 117.106 114.554 0.503 0.000 2.758 206 T HA 0.445 4.797 4.350 0.003 0.000 0.285 206 T C -0.768 174.231 174.700 0.499 0.000 0.981 206 T CA -0.134 62.246 62.100 0.466 0.000 0.965 206 T CB 1.373 70.437 68.868 0.327 0.000 0.927 206 T HN 0.168 nan 8.240 nan 0.000 0.448 207 D N 2.146 122.753 120.400 0.345 0.000 2.848 207 D HA -0.125 4.517 4.640 0.003 0.000 0.245 207 D C -0.541 175.987 176.300 0.378 0.000 1.122 207 D CA 0.445 54.629 54.000 0.306 0.000 0.769 207 D CB -0.745 40.214 40.800 0.264 0.000 1.025 207 D HN 0.335 nan 8.370 nan 0.000 0.423 208 I N 1.308 122.029 120.570 0.253 0.000 2.307 208 I HA 0.211 4.383 4.170 0.003 0.000 0.289 208 I C 0.755 176.976 176.117 0.175 0.000 1.021 208 I CA -0.895 60.504 61.300 0.166 0.000 1.224 208 I CB 0.938 39.057 38.000 0.199 0.000 1.376 208 I HN 0.078 nan 8.210 nan 0.000 0.470 209 L N 6.556 127.817 121.223 0.063 0.000 2.367 209 L HA 0.472 4.814 4.340 0.003 0.000 0.275 209 L C 0.269 176.946 176.870 -0.321 0.000 1.129 209 L CA 1.066 55.877 54.840 -0.047 0.000 0.839 209 L CB 0.896 42.959 42.059 0.006 0.000 1.133 209 L HN 0.742 nan 8.230 nan 0.000 0.453 210 S N 1.543 116.863 115.700 -0.634 0.000 2.727 210 S HA 0.608 5.080 4.470 0.003 0.000 0.278 210 S C -0.792 173.325 174.600 -0.806 0.000 1.186 210 S CA -0.092 57.521 58.200 -0.978 0.000 0.836 210 S CB 0.811 63.273 63.200 -1.230 0.000 1.186 210 S HN 0.890 nan 8.310 nan 0.000 0.499 211 T N 0.506 114.685 114.554 -0.626 0.000 2.900 211 T HA 0.400 4.752 4.350 0.003 0.000 0.307 211 T C -0.389 174.363 174.700 0.086 0.000 1.065 211 T CA -0.229 61.639 62.100 -0.387 0.000 1.105 211 T CB 0.372 68.820 68.868 -0.699 0.000 0.979 211 T HN 0.549 nan 8.240 nan 0.000 0.544 212 W N 2.044 123.329 121.300 -0.025 0.000 3.047 212 W HA 0.500 5.161 4.660 0.003 0.000 0.341 212 W C -0.505 176.110 176.519 0.160 0.000 1.225 212 W CA -1.641 55.754 57.345 0.083 0.000 1.150 212 W CB 1.622 31.124 29.460 0.069 0.000 1.470 212 W HN 0.914 nan 8.180 nan 0.000 0.578 213 I N 0.620 121.087 120.570 -0.170 0.000 3.004 213 I HA 0.520 4.692 4.170 0.003 0.000 0.287 213 I C 1.163 177.347 176.117 0.111 0.000 1.144 213 I CA 0.887 62.155 61.300 -0.055 0.000 1.353 213 I CB 0.162 38.024 38.000 -0.229 0.000 1.417 213 I HN 0.750 nan 8.210 nan 0.000 0.602 214 G N 2.156 110.992 108.800 0.059 0.000 2.198 214 G HA2 -0.038 3.924 3.960 0.003 0.000 0.260 214 G HA3 -0.038 3.924 3.960 0.003 0.000 0.260 214 G C 0.958 175.852 174.900 -0.009 0.000 1.025 214 G CA 0.378 45.504 45.100 0.043 0.000 0.769 214 G HN 2.263 nan 8.290 nan 0.000 0.507 215 G N -1.658 107.085 108.800 -0.095 0.000 2.221 215 G HA2 0.111 4.073 3.960 0.003 0.000 0.265 215 G HA3 0.111 4.073 3.960 0.003 0.000 0.265 215 G C 0.759 175.519 174.900 -0.234 0.000 1.041 215 G CA 1.542 46.361 45.100 -0.469 0.000 0.807 215 G HN 2.421 nan 8.290 nan 0.000 0.502 216 S N -1.344 114.437 115.700 0.135 0.000 2.753 216 S HA 0.942 5.414 4.470 0.003 0.000 0.302 216 S C 0.001 174.771 174.600 0.284 0.000 1.104 216 S CA 0.487 58.806 58.200 0.198 0.000 0.968 216 S CB 2.481 65.790 63.200 0.181 0.000 1.278 216 S HN 1.722 nan 8.310 nan 0.000 0.549 217 T N -1.729 112.899 114.554 0.124 0.000 2.900 217 T HA 0.836 5.188 4.350 0.003 0.000 0.303 217 T C -0.929 173.729 174.700 -0.071 0.000 1.142 217 T CA -1.064 61.021 62.100 -0.025 0.000 1.007 217 T CB 1.692 70.446 68.868 -0.190 0.000 1.156 217 T HN 1.231 nan 8.240 nan 0.000 0.490 218 R N -0.485 119.951 120.500 -0.108 0.000 2.712 218 R HA 0.745 5.087 4.340 0.003 0.000 0.272 218 R C -1.608 174.661 176.300 -0.051 0.000 1.032 218 R CA -0.971 55.027 56.100 -0.170 0.000 0.874 218 R CB 1.280 31.320 30.300 -0.432 0.000 1.256 218 R HN 0.614 nan 8.270 nan 0.000 0.468 219 S N 1.317 116.972 115.700 -0.074 0.000 2.433 219 S HA 0.673 5.145 4.470 0.003 0.000 0.310 219 S C -0.056 174.493 174.600 -0.084 0.000 1.097 219 S CA -0.751 57.456 58.200 0.011 0.000 1.103 219 S CB 0.089 63.309 63.200 0.033 0.000 0.992 219 S HN 0.511 nan 8.310 nan 0.000 0.469 220 I N 1.087 121.593 120.570 -0.106 0.000 3.264 220 I HA 0.801 4.973 4.170 0.003 0.000 0.315 220 I C -0.764 175.315 176.117 -0.063 0.000 1.154 220 I CA -0.939 60.252 61.300 -0.181 0.000 0.962 220 I CB 2.084 39.859 38.000 -0.376 0.000 1.265 220 I HN 0.415 nan 8.210 nan 0.000 0.463 221 S N 0.016 115.671 115.700 -0.074 0.000 2.548 221 S HA 0.979 5.451 4.470 0.003 0.000 0.286 221 S C -0.380 174.093 174.600 -0.211 0.000 1.098 221 S CA -0.351 57.849 58.200 -0.001 0.000 0.930 221 S CB 1.792 65.046 63.200 0.090 0.000 1.070 221 S HN 1.327 nan 8.310 nan 0.000 0.480 222 G N 0.285 109.023 108.800 -0.103 0.000 2.340 222 G HA2 0.325 4.287 3.960 0.003 0.000 0.300 222 G HA3 0.325 4.287 3.960 0.003 0.000 0.300 222 G C 0.330 175.354 174.900 0.206 0.000 1.488 222 G CA -0.001 44.953 45.100 -0.244 0.000 0.878 222 G HN 0.732 nan 8.290 nan 0.000 0.618 223 T N -1.827 112.883 114.554 0.261 0.000 3.007 223 T HA -0.030 4.322 4.350 0.003 0.000 0.270 223 T C 2.283 177.067 174.700 0.139 0.000 1.107 223 T CA 2.226 64.460 62.100 0.223 0.000 1.118 223 T CB -0.123 68.844 68.868 0.165 0.000 0.889 223 T HN 0.457 nan 8.240 nan 0.000 0.506 224 S N 1.269 117.040 115.700 0.117 0.000 2.419 224 S HA -0.001 4.471 4.470 0.003 0.000 0.235 224 S C 1.728 176.374 174.600 0.075 0.000 1.019 224 S CA 1.335 59.603 58.200 0.113 0.000 0.982 224 S CB -0.386 62.932 63.200 0.197 0.000 0.789 224 S HN 0.400 nan 8.310 nan 0.000 0.490 225 M N 0.591 120.258 119.600 0.112 0.000 2.435 225 M HA 0.296 4.778 4.480 0.003 0.000 0.265 225 M C 2.141 178.585 176.300 0.239 0.000 1.104 225 M CA 0.618 56.014 55.300 0.159 0.000 1.140 225 M CB -0.744 31.971 32.600 0.192 0.000 1.372 225 M HN 0.267 nan 8.290 nan 0.000 0.456 226 A N -0.548 122.398 122.820 0.210 0.000 1.897 226 A HA -0.107 4.215 4.320 0.003 0.000 0.215 226 A C 2.259 179.947 177.584 0.174 0.000 1.181 226 A CA 2.077 54.231 52.037 0.195 0.000 0.620 226 A CB -1.201 17.883 19.000 0.140 0.000 0.821 226 A HN 0.426 nan 8.150 nan 0.000 0.443 227 T N 0.973 115.598 114.554 0.120 0.000 2.635 227 T HA -0.110 4.242 4.350 0.003 0.000 0.267 227 T C -0.243 174.502 174.700 0.075 0.000 1.040 227 T CA 1.899 64.050 62.100 0.084 0.000 1.156 227 T CB -1.168 67.743 68.868 0.072 0.000 0.863 227 T HN 0.509 nan 8.240 nan 0.000 0.430 228 P HA -0.063 nan 4.420 nan 0.000 0.223 228 P C 0.752 178.017 177.300 -0.059 0.000 1.151 228 P CA 1.281 64.369 63.100 -0.019 0.000 0.787 228 P CB -0.154 31.504 31.700 -0.070 0.000 0.788 229 H N -0.285 118.756 119.070 -0.048 0.000 2.319 229 H HA -0.087 4.470 4.556 0.003 0.000 0.299 229 H C 2.044 177.354 175.328 -0.030 0.000 1.092 229 H CA 1.577 57.579 56.048 -0.076 0.000 1.302 229 H CB -0.913 28.789 29.762 -0.100 0.000 1.373 229 H HN -0.113 nan 8.280 nan 0.000 0.497 230 V N 0.460 120.456 119.914 0.137 0.000 2.358 230 V HA -0.237 3.885 4.120 0.003 0.000 0.246 230 V C 2.545 178.689 176.094 0.084 0.000 1.047 230 V CA 1.505 63.867 62.300 0.104 0.000 1.035 230 V CB -0.953 30.925 31.823 0.091 0.000 0.658 230 V HN 0.582 nan 8.190 nan 0.000 0.452 231 A N 0.702 123.560 122.820 0.063 0.000 1.883 231 A HA -0.122 4.200 4.320 0.003 0.000 0.217 231 A C 2.436 180.049 177.584 0.047 0.000 1.186 231 A CA 2.060 54.130 52.037 0.055 0.000 0.624 231 A CB -1.309 17.717 19.000 0.044 0.000 0.822 231 A HN 0.521 nan 8.150 nan 0.000 0.444 232 G N -0.335 108.474 108.800 0.014 0.000 2.422 232 G HA2 -0.146 3.817 3.960 0.003 0.000 0.218 232 G HA3 -0.146 3.817 3.960 0.003 0.000 0.218 232 G C 1.483 176.422 174.900 0.065 0.000 1.146 232 G CA 1.214 46.318 45.100 0.005 0.000 0.769 232 G HN 0.498 nan 8.290 nan 0.000 0.547 233 L N 1.458 122.727 121.223 0.077 0.000 2.017 233 L HA 0.112 4.454 4.340 0.003 0.000 0.208 233 L C 3.059 180.054 176.870 0.209 0.000 1.073 233 L CA 2.190 57.116 54.840 0.144 0.000 0.745 233 L CB -0.837 41.301 42.059 0.132 0.000 0.894 233 L HN 0.236 nan 8.230 nan 0.000 0.432 234 A N -0.329 122.579 122.820 0.147 0.000 1.883 234 A HA -0.185 4.137 4.320 0.003 0.000 0.217 234 A C 2.482 180.127 177.584 0.102 0.000 1.186 234 A CA 2.270 54.382 52.037 0.124 0.000 0.624 234 A CB -1.350 17.708 19.000 0.097 0.000 0.822 234 A HN 0.612 nan 8.150 nan 0.000 0.444 235 A N -1.435 121.444 122.820 0.097 0.000 1.883 235 A HA -0.156 4.166 4.320 0.003 0.000 0.217 235 A C 2.170 179.805 177.584 0.085 0.000 1.186 235 A CA 1.821 53.900 52.037 0.071 0.000 0.624 235 A CB -0.944 18.087 19.000 0.052 0.000 0.822 235 A HN 0.852 nan 8.150 nan 0.000 0.444 236 Y N 0.495 120.798 120.300 0.005 0.000 2.128 236 Y HA -0.192 4.359 4.550 0.002 0.000 0.284 236 Y C 1.914 177.821 175.900 0.012 0.000 1.154 236 Y CA 2.078 60.183 58.100 0.009 0.000 1.149 236 Y CB -0.302 38.173 38.460 0.025 0.000 0.976 236 Y HN 0.211 nan 8.280 nan 0.000 0.505 237 L N -0.603 120.638 121.223 0.030 0.000 2.109 237 L HA -0.211 4.131 4.340 0.003 0.000 0.207 237 L C 2.481 179.252 176.870 -0.165 0.000 1.086 237 L CA 1.334 56.114 54.840 -0.100 0.000 0.760 237 L CB -0.465 41.630 42.059 0.061 0.000 0.910 237 L HN 0.333 nan 8.230 nan 0.000 0.437 238 M N -0.901 118.641 119.600 -0.096 0.000 2.086 238 M HA -0.190 4.292 4.480 0.003 0.000 0.261 238 M C 2.295 178.533 176.300 -0.103 0.000 1.067 238 M CA 1.941 57.186 55.300 -0.091 0.000 1.116 238 M CB -0.673 31.904 32.600 -0.038 0.000 1.348 238 M HN 0.131 nan 8.290 nan 0.000 0.407 239 T N 1.026 115.515 114.554 -0.108 0.000 2.788 239 T HA -0.088 4.264 4.350 0.003 0.000 0.268 239 T C 1.691 176.300 174.700 -0.151 0.000 1.044 239 T CA 1.071 63.104 62.100 -0.112 0.000 1.139 239 T CB -0.297 68.511 68.868 -0.100 0.000 0.867 239 T HN 0.323 nan 8.240 nan 0.000 0.454 240 L N 0.249 121.331 121.223 -0.236 0.000 2.456 240 L HA 0.103 4.445 4.340 0.003 0.000 0.224 240 L C 1.999 178.782 176.870 -0.144 0.000 1.148 240 L CA 0.648 55.360 54.840 -0.213 0.000 0.825 240 L CB -0.545 41.332 42.059 -0.303 0.000 0.937 240 L HN 0.532 nan 8.230 nan 0.000 0.450 241 G N -0.606 108.111 108.800 -0.139 0.000 2.143 241 G HA2 -0.269 3.693 3.960 0.003 0.000 0.249 241 G HA3 -0.269 3.693 3.960 0.003 0.000 0.249 241 G C 1.036 175.848 174.900 -0.147 0.000 0.981 241 G CA 0.266 45.297 45.100 -0.115 0.000 0.665 241 G HN 0.181 nan 8.290 nan 0.000 0.528 242 K N -0.446 119.823 120.400 -0.219 0.000 2.296 242 K HA 0.170 4.492 4.320 0.003 0.000 0.200 242 K C 1.186 177.474 176.600 -0.520 0.000 1.048 242 K CA 1.396 57.483 56.287 -0.333 0.000 0.966 242 K CB 0.242 32.499 32.500 -0.404 0.000 0.754 242 K HN 0.558 nan 8.250 nan 0.000 0.466 243 T N -0.790 113.522 114.554 -0.402 0.000 2.693 243 T HA 0.263 4.615 4.350 0.003 0.000 0.304 243 T C -1.449 173.156 174.700 -0.160 0.000 1.471 243 T CA -0.531 61.370 62.100 -0.332 0.000 0.993 243 T CB 1.463 70.035 68.868 -0.494 0.000 1.554 243 T HN 0.197 nan 8.240 nan 0.000 0.496 244 T N -0.808 113.692 114.554 -0.090 0.000 2.907 244 T HA 0.758 5.110 4.350 0.003 0.000 0.290 244 T C 1.550 176.242 174.700 -0.013 0.000 1.066 244 T CA 0.014 62.089 62.100 -0.042 0.000 1.012 244 T CB 1.151 70.003 68.868 -0.026 0.000 1.184 244 T HN 0.866 nan 8.240 nan 0.000 0.522 245 A N 0.693 123.513 122.820 0.001 0.000 1.940 245 A HA 0.178 4.500 4.320 0.003 0.000 0.219 245 A C 2.493 180.090 177.584 0.021 0.000 1.176 245 A CA 2.086 54.134 52.037 0.017 0.000 0.631 245 A CB -1.495 17.517 19.000 0.019 0.000 0.814 245 A HN 1.348 nan 8.150 nan 0.000 0.446 246 A N -0.372 122.457 122.820 0.015 0.000 2.066 246 A HA 0.081 4.403 4.320 0.003 0.000 0.218 246 A C 2.161 179.763 177.584 0.031 0.000 1.157 246 A CA 1.875 53.924 52.037 0.019 0.000 0.670 246 A CB -0.431 18.576 19.000 0.013 0.000 0.804 246 A HN 0.995 nan 8.150 nan 0.000 0.453 247 S N -1.885 113.835 115.700 0.033 0.000 2.559 247 S HA 0.510 4.982 4.470 0.003 0.000 0.226 247 S C 1.637 176.293 174.600 0.094 0.000 1.000 247 S CA 0.572 58.806 58.200 0.057 0.000 0.948 247 S CB 0.202 63.431 63.200 0.048 0.000 0.870 247 S HN 0.633 nan 8.310 nan 0.000 0.497 248 A N 1.063 123.929 122.820 0.077 0.000 1.930 248 A HA -0.035 4.288 4.320 0.003 0.000 0.217 248 A C 2.347 180.027 177.584 0.160 0.000 1.175 248 A CA 1.261 53.367 52.037 0.115 0.000 0.627 248 A CB -1.429 17.616 19.000 0.074 0.000 0.815 248 A HN 0.682 nan 8.150 nan 0.000 0.443 249 c N -0.531 118.137 118.600 0.113 0.000 2.432 249 c HA -0.077 4.495 4.570 0.003 0.000 0.277 249 c C 2.821 176.978 174.090 0.111 0.000 1.249 249 c CA 1.373 57.764 56.329 0.103 0.000 1.725 249 c CB -1.291 41.262 42.510 0.072 0.000 2.028 249 c HN 0.647 nan 8.230 nan 0.000 0.477 250 R N -1.406 119.160 120.500 0.110 0.000 2.091 250 R HA -0.156 4.186 4.340 0.003 0.000 0.238 250 R C 2.228 178.602 176.300 0.125 0.000 1.136 250 R CA 2.221 58.382 56.100 0.101 0.000 0.959 250 R CB -0.715 29.641 30.300 0.092 0.000 0.856 250 R HN 0.784 nan 8.270 nan 0.000 0.437 251 Y N 1.149 121.478 120.300 0.049 0.000 2.181 251 Y HA -0.199 4.352 4.550 0.003 0.000 0.288 251 Y C 1.960 177.901 175.900 0.069 0.000 1.146 251 Y CA 1.582 59.715 58.100 0.054 0.000 1.164 251 Y CB -0.159 38.331 38.460 0.049 0.000 0.982 251 Y HN -0.031 nan 8.280 nan 0.000 0.515 252 I N -0.072 120.609 120.570 0.185 0.000 2.226 252 I HA -0.339 3.833 4.170 0.003 0.000 0.245 252 I C 2.635 178.777 176.117 0.041 0.000 1.100 252 I CA 1.237 62.602 61.300 0.108 0.000 1.374 252 I CB -0.673 37.425 38.000 0.164 0.000 1.057 252 I HN 0.343 nan 8.210 nan 0.000 0.413 253 A N 0.374 123.224 122.820 0.049 0.000 1.898 253 A HA -0.226 4.096 4.320 0.003 0.000 0.216 253 A C 1.932 179.518 177.584 0.003 0.000 1.181 253 A CA 1.927 53.990 52.037 0.042 0.000 0.620 253 A CB -0.553 18.477 19.000 0.050 0.000 0.819 253 A HN 0.329 nan 8.150 nan 0.000 0.442 254 D N -0.306 120.068 120.400 -0.045 0.000 2.149 254 D HA -0.111 4.531 4.640 0.003 0.000 0.198 254 D C 1.914 178.149 176.300 -0.109 0.000 0.990 254 D CA 2.050 56.001 54.000 -0.081 0.000 0.839 254 D CB -0.388 40.336 40.800 -0.127 0.000 0.948 254 D HN 0.628 nan 8.370 nan 0.000 0.460 255 T N -2.519 111.930 114.554 -0.175 0.000 3.092 255 T HA 0.539 4.891 4.350 0.003 0.000 0.258 255 T C 0.732 175.482 174.700 0.083 0.000 1.031 255 T CA -0.210 61.815 62.100 -0.125 0.000 0.925 255 T CB 0.253 68.919 68.868 -0.336 0.000 1.036 255 T HN 0.087 nan 8.240 nan 0.000 0.544 256 A N 2.152 125.023 122.820 0.084 0.000 2.406 256 A HA 0.384 4.706 4.320 0.003 0.000 0.243 256 A C 0.432 178.094 177.584 0.130 0.000 1.082 256 A CA -0.545 51.583 52.037 0.151 0.000 0.786 256 A CB -0.029 19.036 19.000 0.109 0.000 1.029 256 A HN 0.441 nan 8.150 nan 0.000 0.495 257 N N 1.154 119.901 118.700 0.079 0.000 2.468 257 N HA 0.143 4.885 4.740 0.003 0.000 0.265 257 N C -0.576 174.932 175.510 -0.004 0.000 1.199 257 N CA 0.560 53.583 53.050 -0.045 0.000 0.928 257 N CB 0.568 38.972 38.487 -0.139 0.000 1.059 257 N HN 0.469 nan 8.380 nan 0.000 0.467 258 K N 0.235 120.627 120.400 -0.013 0.000 2.244 258 K HA 0.442 4.764 4.320 0.003 0.000 0.260 258 K C 0.768 177.355 176.600 -0.021 0.000 0.951 258 K CA -0.718 55.566 56.287 -0.005 0.000 0.826 258 K CB 1.627 34.128 32.500 0.002 0.000 1.108 258 K HN 0.617 nan 8.250 nan 0.000 0.433 259 G N 2.191 110.976 108.800 -0.025 0.000 2.155 259 G HA2 -0.242 3.720 3.960 0.003 0.000 0.257 259 G HA3 -0.242 3.720 3.960 0.003 0.000 0.257 259 G C 0.097 174.970 174.900 -0.046 0.000 0.983 259 G CA 0.334 45.413 45.100 -0.035 0.000 0.676 259 G HN 0.752 nan 8.290 nan 0.000 0.528 260 D N -0.291 120.077 120.400 -0.054 0.000 2.360 260 D HA 0.189 4.831 4.640 0.003 0.000 0.210 260 D C 1.434 177.691 176.300 -0.073 0.000 1.047 260 D CA 0.153 54.119 54.000 -0.056 0.000 0.854 260 D CB 0.454 41.222 40.800 -0.053 0.000 0.936 260 D HN 0.456 nan 8.370 nan 0.000 0.514 261 L N 1.175 122.332 121.223 -0.109 0.000 2.334 261 L HA 0.247 4.589 4.340 0.003 0.000 0.277 261 L C 0.812 177.595 176.870 -0.144 0.000 1.075 261 L CA -0.536 54.210 54.840 -0.157 0.000 0.804 261 L CB 1.522 43.402 42.059 -0.298 0.000 1.174 261 L HN -0.134 nan 8.230 nan 0.000 0.438 262 S N 0.907 116.530 115.700 -0.129 0.000 2.654 262 S HA 0.325 4.797 4.470 0.003 0.000 0.283 262 S C 0.347 174.870 174.600 -0.127 0.000 1.180 262 S CA -0.609 57.528 58.200 -0.106 0.000 1.021 262 S CB 1.391 64.545 63.200 -0.077 0.000 1.018 262 S HN 0.743 nan 8.310 nan 0.000 0.532 263 N N -0.190 118.449 118.700 -0.102 0.000 2.740 263 N HA -0.125 4.617 4.740 0.003 0.000 0.248 263 N C -1.000 174.435 175.510 -0.126 0.000 1.062 263 N CA 0.414 53.403 53.050 -0.101 0.000 0.704 263 N CB -1.486 36.945 38.487 -0.093 0.000 0.968 263 N HN 0.659 nan 8.380 nan 0.000 0.547 264 I N 1.190 121.683 120.570 -0.128 0.000 2.301 264 I HA 0.299 4.471 4.170 0.003 0.000 0.292 264 I C -1.489 174.590 176.117 -0.063 0.000 1.046 264 I CA -1.733 59.497 61.300 -0.116 0.000 1.282 264 I CB 0.360 38.271 38.000 -0.149 0.000 1.409 264 I HN 0.033 nan 8.210 nan 0.000 0.484 265 P HA 0.047 nan 4.420 nan 0.000 0.269 265 P C -0.190 177.140 177.300 0.050 0.000 1.209 265 P CA -0.287 62.772 63.100 -0.068 0.000 0.776 265 P CB 0.355 31.901 31.700 -0.256 0.000 0.876 266 F N 2.122 122.047 119.950 -0.043 0.000 2.612 266 F HA 0.217 4.746 4.527 0.003 0.000 0.389 266 F C 1.623 177.438 175.800 0.025 0.000 1.055 266 F CA 2.191 60.186 58.000 -0.007 0.000 1.232 266 F CB -0.280 38.714 39.000 -0.010 0.000 1.044 266 F HN 0.662 nan 8.300 nan 0.000 0.560 267 G N 2.853 111.433 108.800 -0.367 0.000 2.195 267 G HA2 -0.239 3.723 3.960 0.003 0.000 0.246 267 G HA3 -0.239 3.723 3.960 0.003 0.000 0.246 267 G C 0.274 175.160 174.900 -0.024 0.000 0.984 267 G CA 0.099 45.100 45.100 -0.165 0.000 0.633 267 G HN 0.827 nan 8.290 nan 0.000 0.525 268 T N 1.587 116.154 114.554 0.021 0.000 2.875 268 T HA 0.577 4.929 4.350 0.003 0.000 0.284 268 T C 0.821 175.575 174.700 0.091 0.000 0.995 268 T CA 0.109 62.278 62.100 0.115 0.000 1.060 268 T CB 2.124 71.125 68.868 0.222 0.000 0.967 268 T HN 1.343 nan 8.240 nan 0.000 0.476 269 V N 1.899 121.896 119.914 0.138 0.000 2.872 269 V HA 0.317 4.439 4.120 0.003 0.000 0.307 269 V C 0.552 176.745 176.094 0.165 0.000 1.072 269 V CA -0.625 61.750 62.300 0.124 0.000 1.148 269 V CB 0.362 32.264 31.823 0.131 0.000 0.954 269 V HN 0.817 nan 8.190 nan 0.000 0.490 270 N N 4.221 122.960 118.700 0.065 0.000 2.976 270 N HA 0.454 5.196 4.740 0.003 0.000 0.255 270 N C -1.230 174.301 175.510 0.035 0.000 1.312 270 N CA -0.270 52.782 53.050 0.003 0.000 0.897 270 N CB 0.076 38.535 38.487 -0.048 0.000 1.184 270 N HN 0.830 nan 8.380 nan 0.000 0.497 271 L N 2.133 123.429 121.223 0.122 0.000 2.439 271 L HA 0.493 4.835 4.340 0.003 0.000 0.270 271 L C -1.085 175.903 176.870 0.195 0.000 0.972 271 L CA -0.967 53.953 54.840 0.134 0.000 0.836 271 L CB 2.320 44.461 42.059 0.137 0.000 1.255 271 L HN 0.106 nan 8.230 nan 0.000 0.404 272 L N 3.320 124.623 121.223 0.134 0.000 2.325 272 L HA 0.761 5.103 4.340 0.003 0.000 0.281 272 L C 0.310 177.276 176.870 0.160 0.000 1.004 272 L CA -0.188 54.742 54.840 0.150 0.000 0.823 272 L CB 1.649 43.759 42.059 0.085 0.000 1.236 272 L HN 0.691 nan 8.230 nan 0.000 0.415 273 A N 4.373 127.292 122.820 0.166 0.000 2.567 273 A HA 0.272 4.594 4.320 0.003 0.000 0.240 273 A C -1.164 176.568 177.584 0.248 0.000 1.053 273 A CA 0.588 52.730 52.037 0.175 0.000 0.755 273 A CB -0.429 18.652 19.000 0.135 0.000 0.978 273 A HN 0.775 nan 8.150 nan 0.000 0.507 274 Y N 2.770 123.127 120.300 0.094 0.000 2.441 274 Y HA 0.384 4.935 4.550 0.001 0.000 0.334 274 Y C 0.329 176.320 175.900 0.151 0.000 1.061 274 Y CA -1.567 56.600 58.100 0.111 0.000 1.032 274 Y CB 1.351 39.866 38.460 0.092 0.000 1.266 274 Y HN 0.710 nan 8.280 nan 0.000 0.441 275 N N 2.647 121.239 118.700 -0.180 0.000 2.398 275 N HA -0.038 4.704 4.740 0.003 0.000 0.188 275 N C 0.108 175.461 175.510 -0.261 0.000 1.122 275 N CA 0.925 53.920 53.050 -0.092 0.000 0.866 275 N CB -0.224 38.274 38.487 0.019 0.000 0.970 275 N HN 0.701 nan 8.380 nan 0.000 0.462 276 N N -0.761 117.288 118.700 -1.085 0.000 2.696 276 N HA -0.282 4.460 4.740 0.003 0.000 0.249 276 N C -1.384 174.056 175.510 -0.116 0.000 1.090 276 N CA 0.313 52.941 53.050 -0.703 0.000 0.716 276 N CB -2.080 36.237 38.487 -0.283 0.000 1.020 276 N HN 0.606 nan 8.380 nan 0.000 0.548 277 Y N 0.433 120.658 120.300 -0.125 0.000 2.359 277 Y HA 0.454 5.005 4.550 0.002 0.000 0.334 277 Y C 0.510 176.429 175.900 0.032 0.000 1.058 277 Y CA 0.418 58.540 58.100 0.036 0.000 1.244 277 Y CB 0.292 38.821 38.460 0.115 0.000 1.187 277 Y HN 0.275 nan 8.280 nan 0.000 0.510 278 Q N 5.663 125.103 119.800 -0.600 0.000 2.400 278 Q HA 0.757 5.099 4.340 0.003 0.000 0.255 278 Q C 0.166 175.633 176.000 -0.889 0.000 1.008 278 Q CA -0.384 55.095 55.803 -0.540 0.000 0.841 278 Q CB 0.489 29.071 28.738 -0.261 0.000 1.220 278 Q HN 1.156 nan 8.270 nan 0.000 0.474 279 A N 0.000 122.358 122.820 -0.769 0.000 2.254 279 A HA 0.000 4.322 4.320 0.003 0.000 0.244 279 A CA 0.000 51.732 52.037 -0.508 0.000 0.836 279 A CB 0.000 19.002 19.000 0.003 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486