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 2pq2_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 0.000 177.195 177.584 -0.649 0.000 1.274 1 A CA 0.000 51.666 52.037 -0.619 0.000 0.836 1 A CB 0.000 18.355 19.000 -1.075 0.000 0.831 2 A N 0.803 123.388 122.820 -0.392 0.000 2.408 2 A HA 0.730 5.054 4.320 0.006 0.000 0.295 2 A C -0.760 176.744 177.584 -0.133 0.000 1.040 2 A CA -0.220 51.656 52.037 -0.269 0.000 0.707 2 A CB 1.382 20.296 19.000 -0.143 0.000 1.235 2 A HN 1.032 nan 8.150 nan 0.000 0.418 3 Q N 2.314 122.085 119.800 -0.050 0.000 2.368 3 Q HA 0.460 4.803 4.340 0.006 0.000 0.256 3 Q C 0.050 176.022 176.000 -0.048 0.000 0.980 3 Q CA -0.364 55.450 55.803 0.017 0.000 0.887 3 Q CB 0.778 29.591 28.738 0.125 0.000 1.221 3 Q HN 0.851 nan 8.270 nan 0.000 0.458 4 T N 1.416 115.940 114.554 -0.051 0.000 2.899 4 T HA 0.180 4.534 4.350 0.006 0.000 0.295 4 T C 0.403 175.090 174.700 -0.023 0.000 1.033 4 T CA -0.544 61.528 62.100 -0.046 0.000 1.084 4 T CB 0.451 69.302 68.868 -0.029 0.000 0.979 4 T HN 0.793 nan 8.240 nan 0.000 0.532 5 N N -0.076 118.618 118.700 -0.009 0.000 2.707 5 N HA -0.156 4.588 4.740 0.006 0.000 0.253 5 N C 0.126 175.640 175.510 0.008 0.000 0.998 5 N CA 0.844 53.899 53.050 0.009 0.000 0.751 5 N CB -1.669 36.824 38.487 0.011 0.000 0.920 5 N HN 1.109 nan 8.380 nan 0.000 0.539 6 A N 0.152 122.976 122.820 0.008 0.000 2.332 6 A HA 0.559 4.883 4.320 0.006 0.000 0.258 6 A C -1.720 175.875 177.584 0.019 0.000 1.087 6 A CA -0.977 51.058 52.037 -0.004 0.000 0.802 6 A CB 0.158 19.165 19.000 0.012 0.000 1.042 6 A HN 0.049 nan 8.150 nan 0.000 0.489 7 P HA -0.082 nan 4.420 nan 0.000 0.265 7 P C 1.028 178.317 177.300 -0.018 0.000 1.187 7 P CA -0.076 63.035 63.100 0.019 0.000 0.766 7 P CB 0.259 31.948 31.700 -0.018 0.000 0.820 8 W N 3.170 124.465 121.300 -0.008 0.000 2.325 8 W HA -0.159 4.504 4.660 0.005 0.000 0.299 8 W C 1.282 177.774 176.519 -0.044 0.000 1.215 8 W CA 1.447 58.772 57.345 -0.034 0.000 1.244 8 W CB -1.950 27.473 29.460 -0.062 0.000 1.140 8 W HN 0.405 nan 8.180 nan 0.000 0.523 9 G N 2.214 110.371 108.800 -1.072 0.000 2.418 9 G HA2 -0.230 3.733 3.960 0.006 0.000 0.217 9 G HA3 -0.230 3.733 3.960 0.006 0.000 0.217 9 G C 1.841 176.458 174.900 -0.471 0.000 1.158 9 G CA 1.602 46.026 45.100 -1.128 0.000 0.771 9 G HN 0.308 nan 8.290 nan 0.000 0.545 10 L N 0.622 121.624 121.223 -0.367 0.000 2.017 10 L HA -0.076 4.268 4.340 0.006 0.000 0.208 10 L C 3.452 180.141 176.870 -0.301 0.000 1.073 10 L CA 1.094 55.595 54.840 -0.565 0.000 0.745 10 L CB -0.625 40.958 42.059 -0.794 0.000 0.894 10 L HN 0.315 nan 8.230 nan 0.000 0.432 11 A N 0.293 123.069 122.820 -0.072 0.000 1.908 11 A HA -0.284 4.040 4.320 0.006 0.000 0.218 11 A C 2.361 180.044 177.584 0.165 0.000 1.181 11 A CA 2.091 54.196 52.037 0.112 0.000 0.627 11 A CB -0.542 18.531 19.000 0.122 0.000 0.818 11 A HN 0.283 nan 8.150 nan 0.000 0.445 12 R N 0.688 121.258 120.500 0.117 0.000 2.081 12 R HA -0.102 4.241 4.340 0.006 0.000 0.235 12 R C 1.884 178.280 176.300 0.161 0.000 1.131 12 R CA 1.903 58.098 56.100 0.158 0.000 0.960 12 R CB -0.861 29.561 30.300 0.204 0.000 0.856 12 R HN 0.740 nan 8.270 nan 0.000 0.436 13 I N -1.210 119.423 120.570 0.105 0.000 3.001 13 I HA 0.026 4.199 4.170 0.006 0.000 0.268 13 I C 0.901 177.232 176.117 0.357 0.000 1.267 13 I CA 1.304 62.715 61.300 0.186 0.000 1.472 13 I CB -0.117 37.923 38.000 0.067 0.000 1.089 13 I HN 0.128 nan 8.210 nan 0.000 0.468 14 S N 0.098 116.039 115.700 0.401 0.000 2.602 14 S HA 0.353 4.827 4.470 0.006 0.000 0.240 14 S C 0.433 175.382 174.600 0.582 0.000 0.992 14 S CA -0.043 58.459 58.200 0.503 0.000 0.971 14 S CB -0.435 63.089 63.200 0.540 0.000 0.855 14 S HN 0.572 nan 8.310 nan 0.000 0.481 15 S N 0.079 116.071 115.700 0.488 0.000 2.564 15 S HA 0.527 5.001 4.470 0.006 0.000 0.274 15 S C 0.507 175.082 174.600 -0.040 0.000 1.124 15 S CA -0.084 58.289 58.200 0.289 0.000 0.869 15 S CB 1.216 64.558 63.200 0.238 0.000 1.105 15 S HN 0.294 nan 8.310 nan 0.000 0.472 16 T N -1.204 113.259 114.554 -0.152 0.000 3.100 16 T HA 0.276 4.630 4.350 0.006 0.000 0.253 16 T C 0.727 175.345 174.700 -0.136 0.000 1.118 16 T CA 0.512 62.426 62.100 -0.309 0.000 1.058 16 T CB -0.659 68.069 68.868 -0.234 0.000 0.953 16 T HN 1.087 nan 8.240 nan 0.000 0.515 17 S N 1.061 116.736 115.700 -0.040 0.000 2.570 17 S HA 0.714 5.188 4.470 0.006 0.000 0.286 17 S C -3.287 171.332 174.600 0.031 0.000 1.099 17 S CA -1.776 56.421 58.200 -0.006 0.000 0.913 17 S CB 2.463 65.667 63.200 0.007 0.000 1.085 17 S HN 0.033 nan 8.310 nan 0.000 0.480 18 P HA 0.437 nan 4.420 nan 0.000 0.274 18 P C 0.943 178.257 177.300 0.024 0.000 1.256 18 P CA 0.690 63.804 63.100 0.025 0.000 0.795 18 P CB 0.252 31.942 31.700 -0.017 0.000 1.038 19 G N -1.021 107.781 108.800 0.004 0.000 2.175 19 G HA2 -0.196 3.768 3.960 0.006 0.000 0.244 19 G HA3 -0.196 3.768 3.960 0.006 0.000 0.244 19 G C 0.352 175.280 174.900 0.048 0.000 0.982 19 G CA 0.425 45.526 45.100 0.002 0.000 0.641 19 G HN 0.929 nan 8.290 nan 0.000 0.527 20 T N -1.439 113.168 114.554 0.088 0.000 2.874 20 T HA 0.658 5.012 4.350 0.006 0.000 0.281 20 T C 1.251 176.016 174.700 0.108 0.000 0.994 20 T CA 0.805 62.973 62.100 0.114 0.000 1.015 20 T CB 1.739 70.709 68.868 0.169 0.000 1.028 20 T HN 1.231 nan 8.240 nan 0.000 0.523 21 S N -1.323 114.430 115.700 0.087 0.000 2.733 21 S HA 0.262 4.736 4.470 0.006 0.000 0.247 21 S C 0.186 174.796 174.600 0.017 0.000 1.043 21 S CA -0.597 57.641 58.200 0.063 0.000 1.066 21 S CB 0.003 63.234 63.200 0.052 0.000 1.045 21 S HN 0.761 nan 8.310 nan 0.000 0.586 22 T N 2.889 117.423 114.554 -0.033 0.000 2.794 22 T HA 0.418 4.772 4.350 0.006 0.000 0.280 22 T C -1.558 172.985 174.700 -0.262 0.000 0.987 22 T CA -0.282 61.680 62.100 -0.230 0.000 0.993 22 T CB 0.894 69.480 68.868 -0.470 0.000 0.939 22 T HN 0.304 nan 8.240 nan 0.000 0.449 23 Y N 4.301 124.413 120.300 -0.313 0.000 2.404 23 Y HA 0.433 4.988 4.550 0.009 0.000 0.344 23 Y C -1.347 174.442 175.900 -0.185 0.000 0.970 23 Y CA -2.145 55.848 58.100 -0.178 0.000 1.180 23 Y CB -0.175 38.225 38.460 -0.100 0.000 1.138 23 Y HN 0.547 nan 8.280 nan 0.000 0.510 24 Y N 7.440 127.685 120.300 -0.092 0.000 2.320 24 Y HA 0.455 5.006 4.550 0.002 0.000 0.334 24 Y C -0.705 174.712 175.900 -0.805 0.000 1.055 24 Y CA -0.560 57.311 58.100 -0.381 0.000 1.143 24 Y CB 0.626 39.061 38.460 -0.041 0.000 1.193 24 Y HN 0.546 nan 8.280 nan 0.000 0.477 25 Y N -1.021 118.559 120.300 -1.200 0.000 2.592 25 Y HA 0.463 5.020 4.550 0.011 0.000 0.334 25 Y C -1.550 173.887 175.900 -0.771 0.000 1.136 25 Y CA -2.141 55.321 58.100 -1.063 0.000 1.042 25 Y CB 0.902 38.754 38.460 -1.014 0.000 1.325 25 Y HN 0.532 nan 8.280 nan 0.000 0.457 26 D N 2.217 122.615 120.400 -0.004 0.000 2.389 26 D HA 0.091 4.735 4.640 0.006 0.000 0.247 26 D C 0.950 177.330 176.300 0.132 0.000 1.128 26 D CA -0.037 54.066 54.000 0.170 0.000 0.884 26 D CB 1.138 42.102 40.800 0.272 0.000 1.194 26 D HN 0.622 nan 8.370 nan 0.000 0.441 27 E N 1.989 122.184 120.200 -0.008 0.000 2.333 27 E HA -0.210 4.144 4.350 0.006 0.000 0.198 27 E C 1.772 178.432 176.600 0.099 0.000 1.007 27 E CA 0.735 57.144 56.400 0.015 0.000 0.845 27 E CB -0.583 29.095 29.700 -0.037 0.000 0.766 27 E HN 0.532 nan 8.360 nan 0.000 0.507 28 S N 1.735 117.483 115.700 0.080 0.000 2.383 28 S HA -0.042 4.432 4.470 0.006 0.000 0.229 28 S C 1.681 176.338 174.600 0.094 0.000 1.030 28 S CA 1.187 59.416 58.200 0.049 0.000 1.002 28 S CB -0.542 62.646 63.200 -0.020 0.000 0.829 28 S HN 0.561 nan 8.310 nan 0.000 0.467 29 A N 0.538 123.485 122.820 0.211 0.000 2.783 29 A HA 0.101 4.425 4.320 0.006 0.000 0.292 29 A C 1.633 179.321 177.584 0.174 0.000 1.495 29 A CA 1.117 53.320 52.037 0.277 0.000 0.787 29 A CB -2.354 16.779 19.000 0.222 0.000 1.017 29 A HN 2.354 nan 8.150 nan 0.000 0.516 30 G N -2.167 106.710 108.800 0.130 0.000 2.148 30 G HA2 -0.281 3.683 3.960 0.006 0.000 0.254 30 G HA3 -0.281 3.683 3.960 0.006 0.000 0.254 30 G C 0.051 174.964 174.900 0.022 0.000 0.981 30 G CA 1.191 46.334 45.100 0.072 0.000 0.670 30 G HN 1.803 nan 8.290 nan 0.000 0.528 31 Q N -0.408 119.402 119.800 0.017 0.000 2.330 31 Q HA 0.418 4.761 4.340 0.006 0.000 0.279 31 Q C 1.601 177.595 176.000 -0.009 0.000 1.024 31 Q CA 1.428 57.231 55.803 0.000 0.000 0.900 31 Q CB 0.101 28.843 28.738 0.007 0.000 1.221 31 Q HN 1.576 nan 8.270 nan 0.000 0.396 32 G N 2.204 110.996 108.800 -0.013 0.000 2.217 32 G HA2 -0.295 3.668 3.960 0.006 0.000 0.246 32 G HA3 -0.295 3.668 3.960 0.006 0.000 0.246 32 G C 0.029 174.928 174.900 -0.003 0.000 0.990 32 G CA 0.299 45.394 45.100 -0.008 0.000 0.627 32 G HN 0.925 nan 8.290 nan 0.000 0.522 33 S N -1.099 114.596 115.700 -0.009 0.000 2.713 33 S HA 0.775 5.249 4.470 0.006 0.000 0.283 33 S C -0.039 174.545 174.600 -0.026 0.000 1.161 33 S CA -0.111 58.089 58.200 0.001 0.000 0.999 33 S CB 2.550 65.755 63.200 0.008 0.000 1.039 33 S HN 0.981 nan 8.310 nan 0.000 0.548 34 c N 1.394 119.995 118.600 0.003 0.000 2.609 34 c HA 0.747 5.321 4.570 0.006 0.000 0.313 34 c C -0.659 173.429 174.090 -0.002 0.000 1.175 34 c CA -0.656 55.636 56.329 -0.061 0.000 1.434 34 c CB 1.034 43.599 42.510 0.091 0.000 2.005 34 c HN 0.767 nan 8.230 nan 0.000 0.471 35 V N 2.921 122.763 119.914 -0.119 0.000 2.444 35 V HA 0.357 4.481 4.120 0.006 0.000 0.294 35 V C -1.107 174.974 176.094 -0.022 0.000 1.022 35 V CA -0.557 61.743 62.300 -0.001 0.000 0.850 35 V CB 1.056 32.864 31.823 -0.025 0.000 0.992 35 V HN 0.786 nan 8.190 nan 0.000 0.426 36 Y N 3.284 123.659 120.300 0.124 0.000 2.365 36 Y HA 0.442 4.996 4.550 0.007 0.000 0.340 36 Y C 0.342 176.298 175.900 0.094 0.000 1.016 36 Y CA -0.383 57.817 58.100 0.166 0.000 1.196 36 Y CB 1.496 40.068 38.460 0.186 0.000 1.167 36 Y HN 0.392 nan 8.280 nan 0.000 0.509 37 V N 6.501 126.522 119.914 0.179 0.000 2.333 37 V HA 0.276 4.400 4.120 0.006 0.000 0.274 37 V C -0.015 176.170 176.094 0.151 0.000 1.028 37 V CA -0.726 61.645 62.300 0.117 0.000 0.851 37 V CB 0.524 32.363 31.823 0.026 0.000 1.000 37 V HN 0.568 nan 8.190 nan 0.000 0.456 38 I N 5.337 126.000 120.570 0.155 0.000 2.307 38 I HA 0.497 4.671 4.170 0.006 0.000 0.287 38 I C 0.188 176.382 176.117 0.130 0.000 1.054 38 I CA 0.441 61.834 61.300 0.154 0.000 1.218 38 I CB 0.536 38.622 38.000 0.144 0.000 1.398 38 I HN 0.673 nan 8.210 nan 0.000 0.475 39 D N 2.298 122.774 120.400 0.126 0.000 4.052 39 D HA 0.052 4.696 4.640 0.006 0.000 0.347 39 D C 0.776 177.132 176.300 0.094 0.000 1.574 39 D CA 0.078 54.154 54.000 0.126 0.000 0.972 39 D CB 1.119 42.010 40.800 0.153 0.000 1.472 39 D HN 0.364 nan 8.370 nan 0.000 0.623 40 T N -0.856 113.741 114.554 0.072 0.000 3.148 40 T HA 0.491 4.845 4.350 0.006 0.000 0.253 40 T C 0.994 175.692 174.700 -0.004 0.000 1.134 40 T CA 1.076 63.178 62.100 0.003 0.000 1.051 40 T CB 0.024 68.873 68.868 -0.032 0.000 0.959 40 T HN 0.842 nan 8.240 nan 0.000 0.525 41 G N 0.666 109.478 108.800 0.020 0.000 2.434 41 G HA2 0.146 4.110 3.960 0.006 0.000 0.671 41 G HA3 0.146 4.110 3.960 0.006 0.000 0.671 41 G C -1.360 173.522 174.900 -0.029 0.000 1.280 41 G CA -0.712 44.390 45.100 0.003 0.000 0.975 41 G HN 0.533 nan 8.290 nan 0.000 0.510 42 I N -0.012 120.529 120.570 -0.049 0.000 2.569 42 I HA 0.342 4.515 4.170 0.006 0.000 0.290 42 I C 0.204 176.298 176.117 -0.039 0.000 1.088 42 I CA -0.633 60.616 61.300 -0.085 0.000 1.047 42 I CB 2.274 40.140 38.000 -0.224 0.000 1.237 42 I HN 0.684 nan 8.210 nan 0.000 0.421 43 E N 5.038 125.261 120.200 0.039 0.000 1.795 43 E HA 0.189 4.543 4.350 0.006 0.000 0.261 43 E C 1.001 177.711 176.600 0.184 0.000 1.238 43 E CA -0.050 56.413 56.400 0.105 0.000 1.001 43 E CB 0.737 30.521 29.700 0.141 0.000 1.065 43 E HN 0.801 nan 8.360 nan 0.000 0.418 44 A N 3.049 125.909 122.820 0.066 0.000 2.070 44 A HA -0.173 4.151 4.320 0.006 0.000 0.220 44 A C 2.090 179.778 177.584 0.174 0.000 1.159 44 A CA 1.543 53.609 52.037 0.048 0.000 0.656 44 A CB -0.266 18.724 19.000 -0.017 0.000 0.800 44 A HN 0.629 nan 8.150 nan 0.000 0.453 45 S N -1.322 114.472 115.700 0.158 0.000 2.562 45 S HA -0.032 4.442 4.470 0.006 0.000 0.221 45 S C 0.632 175.332 174.600 0.167 0.000 0.975 45 S CA 0.043 58.321 58.200 0.130 0.000 0.918 45 S CB -0.764 62.477 63.200 0.069 0.000 0.772 45 S HN 0.684 nan 8.310 nan 0.000 0.531 46 H N 3.273 122.440 119.070 0.161 0.000 3.070 46 H HA 0.146 4.706 4.556 0.006 0.000 0.313 46 H C -1.645 173.699 175.328 0.026 0.000 0.997 46 H CA -1.177 54.917 56.048 0.077 0.000 1.438 46 H CB 0.779 30.558 29.762 0.028 0.000 1.455 46 H HN 0.071 nan 8.280 nan 0.000 0.575 47 P HA -0.213 nan 4.420 nan 0.000 0.217 47 P C 1.054 178.413 177.300 0.098 0.000 1.148 47 P CA 1.140 64.302 63.100 0.102 0.000 0.828 47 P CB 0.292 32.014 31.700 0.037 0.000 0.783 48 E N -1.764 118.512 120.200 0.127 0.000 2.333 48 E HA -0.108 4.246 4.350 0.006 0.000 0.198 48 E C 1.343 177.769 176.600 -0.289 0.000 1.007 48 E CA 0.916 57.208 56.400 -0.180 0.000 0.845 48 E CB -0.410 29.039 29.700 -0.418 0.000 0.766 48 E HN 0.372 nan 8.360 nan 0.000 0.507 49 F N 0.534 120.498 119.950 0.023 0.000 2.754 49 F HA 0.097 4.628 4.527 0.007 0.000 0.297 49 F C 0.804 176.593 175.800 -0.018 0.000 1.122 49 F CA 0.157 58.143 58.000 -0.023 0.000 1.400 49 F CB 0.011 38.994 39.000 -0.029 0.000 1.117 49 F HN -0.083 nan 8.300 nan 0.000 0.587 50 E N -0.411 119.874 120.200 0.141 0.000 2.586 50 E HA -0.267 4.087 4.350 0.006 0.000 0.259 50 E C 1.431 178.074 176.600 0.072 0.000 1.107 50 E CA 0.301 56.749 56.400 0.079 0.000 0.754 50 E CB -1.842 27.884 29.700 0.044 0.000 1.335 50 E HN 0.588 nan 8.360 nan 0.000 0.411 51 G N -0.113 108.744 108.800 0.095 0.000 2.162 51 G HA2 -0.409 3.555 3.960 0.006 0.000 0.260 51 G HA3 -0.409 3.555 3.960 0.006 0.000 0.260 51 G C 0.665 175.577 174.900 0.019 0.000 0.976 51 G CA 0.624 45.757 45.100 0.055 0.000 0.655 51 G HN 0.394 nan 8.290 nan 0.000 0.533 52 R N 0.035 120.546 120.500 0.019 0.000 2.317 52 R HA 0.516 4.860 4.340 0.006 0.000 0.208 52 R C 1.187 177.387 176.300 -0.167 0.000 0.914 52 R CA 0.727 56.791 56.100 -0.060 0.000 1.060 52 R CB 0.436 30.712 30.300 -0.042 0.000 1.015 52 R HN 0.558 nan 8.270 nan 0.000 0.498 53 A N 1.704 124.427 122.820 -0.162 0.000 2.337 53 A HA 0.466 4.790 4.320 0.006 0.000 0.329 53 A C -0.741 176.742 177.584 -0.168 0.000 1.146 53 A CA -0.595 51.257 52.037 -0.307 0.000 0.800 53 A CB 1.007 19.632 19.000 -0.625 0.000 1.220 53 A HN 0.194 nan 8.150 nan 0.000 0.472 54 Q N 1.619 121.343 119.800 -0.127 0.000 2.391 54 Q HA 0.565 4.909 4.340 0.006 0.000 0.279 54 Q C -1.564 174.463 176.000 0.045 0.000 1.028 54 Q CA -1.020 54.781 55.803 -0.004 0.000 0.836 54 Q CB 1.166 29.948 28.738 0.073 0.000 1.414 54 Q HN 0.499 nan 8.270 nan 0.000 0.397 55 M N 2.806 122.423 119.600 0.028 0.000 2.185 55 M HA 0.139 4.622 4.480 0.006 0.000 0.357 55 M C 0.700 177.032 176.300 0.053 0.000 1.260 55 M CA -0.182 55.138 55.300 0.034 0.000 1.124 55 M CB 1.128 33.731 32.600 0.005 0.000 1.600 55 M HN 0.804 nan 8.290 nan 0.000 0.467 56 V N 0.407 120.363 119.914 0.070 0.000 3.570 56 V HA 0.413 4.537 4.120 0.006 0.000 0.257 56 V C 0.197 176.270 176.094 -0.035 0.000 1.272 56 V CA 0.294 62.636 62.300 0.071 0.000 1.079 56 V CB 0.248 32.154 31.823 0.138 0.000 0.829 56 V HN 0.800 nan 8.190 nan 0.000 0.454 57 K N 0.128 120.435 120.400 -0.155 0.000 2.557 57 K HA 0.628 4.952 4.320 0.006 0.000 0.257 57 K C -1.079 175.324 176.600 -0.328 0.000 0.933 57 K CA 0.325 56.342 56.287 -0.450 0.000 0.820 57 K CB 2.070 33.915 32.500 -1.093 0.000 1.330 57 K HN 0.234 nan 8.250 nan 0.000 0.432 58 T N 2.766 117.088 114.554 -0.387 0.000 2.900 58 T HA 0.489 4.843 4.350 0.006 0.000 0.295 58 T C -0.803 173.608 174.700 -0.481 0.000 1.044 58 T CA -0.284 61.671 62.100 -0.240 0.000 0.995 58 T CB 0.518 69.350 68.868 -0.060 0.000 1.072 58 T HN 0.502 nan 8.240 nan 0.000 0.473 59 Y N 2.225 122.404 120.300 -0.201 0.000 2.607 59 Y HA 0.425 4.979 4.550 0.006 0.000 0.266 59 Y C -0.399 174.994 175.900 -0.844 0.000 1.178 59 Y CA -0.490 57.315 58.100 -0.491 0.000 1.226 59 Y CB 0.286 38.419 38.460 -0.546 0.000 1.144 59 Y HN 0.546 nan 8.280 nan 0.000 0.528 60 Y N -3.788 116.436 120.300 -0.126 0.000 2.790 60 Y HA 0.220 4.774 4.550 0.006 0.000 0.323 60 Y C 0.584 176.329 175.900 -0.259 0.000 1.230 60 Y CA -1.872 56.068 58.100 -0.266 0.000 1.121 60 Y CB 0.138 38.523 38.460 -0.124 0.000 1.328 60 Y HN -0.144 nan 8.280 nan 0.000 0.514 61 Y N -0.615 119.785 120.300 0.168 0.000 2.256 61 Y HA -0.076 4.478 4.550 0.006 0.000 0.288 61 Y C 1.364 177.290 175.900 0.044 0.000 1.155 61 Y CA 1.383 59.525 58.100 0.071 0.000 1.203 61 Y CB -0.093 38.403 38.460 0.060 0.000 0.980 61 Y HN 0.298 nan 8.280 nan 0.000 0.530 62 S N -1.110 114.710 115.700 0.200 0.000 2.632 62 S HA 0.363 4.837 4.470 0.006 0.000 0.289 62 S C 0.740 175.384 174.600 0.074 0.000 1.115 62 S CA -0.289 57.975 58.200 0.108 0.000 0.889 62 S CB 1.279 64.535 63.200 0.093 0.000 1.116 62 S HN 0.162 nan 8.310 nan 0.000 0.486 63 S N 1.580 117.300 115.700 0.035 0.000 2.575 63 S HA 0.212 4.686 4.470 0.006 0.000 0.215 63 S C 0.687 175.296 174.600 0.015 0.000 0.966 63 S CA -0.324 57.887 58.200 0.018 0.000 0.911 63 S CB -0.225 62.971 63.200 -0.006 0.000 0.780 63 S HN 0.689 nan 8.310 nan 0.000 0.514 64 R N 1.970 122.480 120.500 0.016 0.000 2.537 64 R HA 0.085 4.429 4.340 0.006 0.000 0.280 64 R C -0.994 175.296 176.300 -0.016 0.000 1.058 64 R CA -0.144 55.957 56.100 0.002 0.000 1.057 64 R CB 0.194 30.497 30.300 0.005 0.000 0.973 64 R HN 0.092 nan 8.270 nan 0.000 0.438 65 D N 3.141 123.520 120.400 -0.035 0.000 2.374 65 D HA 0.113 4.757 4.640 0.006 0.000 0.240 65 D C 0.586 176.831 176.300 -0.091 0.000 1.229 65 D CA 0.040 53.998 54.000 -0.071 0.000 0.895 65 D CB 1.002 41.747 40.800 -0.092 0.000 1.046 65 D HN 0.704 nan 8.370 nan 0.000 0.498 66 G N 3.598 112.349 108.800 -0.082 0.000 3.042 66 G HA2 -0.147 3.817 3.960 0.006 0.000 0.212 66 G HA3 -0.147 3.817 3.960 0.006 0.000 0.212 66 G C 1.131 175.977 174.900 -0.089 0.000 1.166 66 G CA -0.244 44.813 45.100 -0.071 0.000 0.767 66 G HN 0.495 nan 8.290 nan 0.000 0.546 67 N N 0.043 118.660 118.700 -0.138 0.000 2.607 67 N HA 0.149 4.893 4.740 0.006 0.000 0.207 67 N C 1.751 177.054 175.510 -0.345 0.000 1.040 67 N CA 1.627 54.595 53.050 -0.137 0.000 0.947 67 N CB 0.537 38.967 38.487 -0.096 0.000 1.293 67 N HN 0.290 nan 8.380 nan 0.000 0.446 68 G N 0.402 108.849 108.800 -0.589 0.000 2.391 68 G HA2 -0.234 3.730 3.960 0.006 0.000 0.204 68 G HA3 -0.234 3.730 3.960 0.006 0.000 0.204 68 G C 0.949 175.263 174.900 -0.976 0.000 1.012 68 G CA 0.450 44.694 45.100 -1.427 0.000 0.651 68 G HN 0.537 nan 8.290 nan 0.000 0.494 69 H N 1.382 120.170 119.070 -0.471 0.000 2.289 69 H HA -0.124 4.436 4.556 0.007 0.000 0.296 69 H C 2.741 178.046 175.328 -0.037 0.000 1.091 69 H CA 2.955 58.945 56.048 -0.097 0.000 1.274 69 H CB -0.619 29.125 29.762 -0.028 0.000 1.364 69 H HN 0.462 nan 8.280 nan 0.000 0.490 70 G N -0.662 108.154 108.800 0.026 0.000 2.418 70 G HA2 -0.255 3.709 3.960 0.006 0.000 0.217 70 G HA3 -0.255 3.709 3.960 0.006 0.000 0.217 70 G C 1.825 176.706 174.900 -0.031 0.000 1.158 70 G CA 1.298 46.404 45.100 0.010 0.000 0.771 70 G HN 0.421 nan 8.290 nan 0.000 0.545 71 T N -0.292 114.223 114.554 -0.065 0.000 2.746 71 T HA -0.129 4.224 4.350 0.006 0.000 0.267 71 T C 2.022 176.767 174.700 0.075 0.000 1.039 71 T CA 1.281 63.392 62.100 0.017 0.000 1.142 71 T CB -0.376 68.464 68.868 -0.046 0.000 0.866 71 T HN 0.395 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 -0.089 4.471 4.556 0.007 0.000 0.300 72 H C 2.421 177.717 175.328 -0.054 0.000 1.087 72 H CA 1.669 57.725 56.048 0.013 0.000 1.319 72 H CB -0.495 29.359 29.762 0.152 0.000 1.379 72 H HN 0.355 nan 8.280 nan 0.000 0.501 73 C N 0.949 120.269 119.300 0.034 0.000 2.432 73 C HA -0.089 4.375 4.460 0.006 0.000 0.277 73 C C 3.239 178.208 174.990 -0.035 0.000 1.249 73 C CA 1.023 60.024 59.018 -0.028 0.000 1.725 73 C CB -1.279 26.420 27.740 -0.068 0.000 2.028 73 C HN 0.699 nan 8.230 nan 0.000 0.477 74 A N 0.854 123.673 122.820 -0.003 0.000 1.940 74 A HA 0.002 4.326 4.320 0.006 0.000 0.219 74 A C 2.400 180.077 177.584 0.156 0.000 1.176 74 A CA 2.182 54.222 52.037 0.006 0.000 0.631 74 A CB -1.251 17.678 19.000 -0.119 0.000 0.814 74 A HN 0.579 nan 8.150 nan 0.000 0.446 75 G N -1.320 107.582 108.800 0.169 0.000 2.422 75 G HA2 -0.154 3.810 3.960 0.006 0.000 0.218 75 G HA3 -0.154 3.810 3.960 0.006 0.000 0.218 75 G C 1.540 176.382 174.900 -0.096 0.000 1.146 75 G CA 1.620 46.731 45.100 0.018 0.000 0.769 75 G HN 0.442 nan 8.290 nan 0.000 0.547 76 T N 0.632 115.073 114.554 -0.188 0.000 2.904 76 T HA -0.031 4.322 4.350 0.006 0.000 0.267 76 T C 2.565 177.099 174.700 -0.276 0.000 1.059 76 T CA 0.940 62.853 62.100 -0.312 0.000 1.137 76 T CB -0.058 68.563 68.868 -0.411 0.000 0.879 76 T HN 0.079 nan 8.240 nan 0.000 0.467 77 V N 0.723 120.545 119.914 -0.153 0.000 2.237 77 V HA 0.049 4.173 4.120 0.006 0.000 0.245 77 V C 2.186 178.229 176.094 -0.084 0.000 1.046 77 V CA 1.962 64.198 62.300 -0.107 0.000 1.007 77 V CB -0.593 31.194 31.823 -0.062 0.000 0.638 77 V HN 0.597 nan 8.190 nan 0.000 0.445 78 G N -0.503 108.282 108.800 -0.026 0.000 4.956 78 G HA2 0.227 4.191 3.960 0.006 0.000 0.263 78 G HA3 0.227 4.191 3.960 0.006 0.000 0.263 78 G C 0.156 175.095 174.900 0.064 0.000 0.958 78 G CA 0.543 45.642 45.100 -0.002 0.000 0.749 78 G HN 0.540 nan 8.290 nan 0.000 0.356 79 S N -0.547 115.173 115.700 0.034 0.000 2.603 79 S HA 0.350 4.824 4.470 0.006 0.000 0.268 79 S C 1.470 175.987 174.600 -0.138 0.000 1.317 79 S CA -0.310 57.832 58.200 -0.096 0.000 1.012 79 S CB 2.190 65.212 63.200 -0.298 0.000 0.926 79 S HN 0.291 nan 8.310 nan 0.000 0.539 80 R N 0.525 120.927 120.500 -0.162 0.000 2.080 80 R HA -0.118 4.226 4.340 0.006 0.000 0.236 80 R C 1.815 177.962 176.300 -0.256 0.000 1.137 80 R CA 2.257 58.260 56.100 -0.162 0.000 0.943 80 R CB -1.101 29.122 30.300 -0.129 0.000 0.846 80 R HN 0.857 nan 8.270 nan 0.000 0.431 81 T N -0.779 113.515 114.554 -0.433 0.000 2.976 81 T HA -0.018 4.336 4.350 0.006 0.000 0.257 81 T C 0.751 174.985 174.700 -0.777 0.000 1.051 81 T CA 0.941 62.615 62.100 -0.710 0.000 1.141 81 T CB -0.034 68.166 68.868 -1.112 0.000 0.881 81 T HN 0.338 nan 8.240 nan 0.000 0.461 82 Y N 0.966 121.138 120.300 -0.212 0.000 2.467 82 Y HA 0.525 5.080 4.550 0.008 0.000 0.250 82 Y C 1.382 177.099 175.900 -0.304 0.000 1.155 82 Y CA -1.283 56.664 58.100 -0.255 0.000 1.249 82 Y CB 0.125 38.416 38.460 -0.281 0.000 1.146 82 Y HN 0.117 nan 8.280 nan 0.000 0.524 83 G N -0.335 108.348 108.800 -0.196 0.000 2.412 83 G HA2 0.411 4.375 3.960 0.006 0.000 0.318 83 G HA3 0.411 4.375 3.960 0.006 0.000 0.318 83 G C 0.557 175.294 174.900 -0.272 0.000 1.146 83 G CA -0.360 44.613 45.100 -0.211 0.000 0.882 83 G HN 0.016 nan 8.290 nan 0.000 0.501 84 V N 1.533 121.282 119.914 -0.275 0.000 2.302 84 V HA 0.094 4.218 4.120 0.006 0.000 0.243 84 V C 1.922 177.943 176.094 -0.121 0.000 1.036 84 V CA 1.970 64.118 62.300 -0.253 0.000 1.020 84 V CB -0.393 31.304 31.823 -0.211 0.000 0.657 84 V HN 0.814 nan 8.190 nan 0.000 0.453 85 A N -0.175 122.603 122.820 -0.071 0.000 2.540 85 A HA 0.396 4.720 4.320 0.006 0.000 0.340 85 A C 0.857 178.426 177.584 -0.024 0.000 1.424 85 A CA -0.425 51.621 52.037 0.015 0.000 0.940 85 A CB 0.111 19.152 19.000 0.069 0.000 1.149 85 A HN 0.411 nan 8.150 nan 0.000 0.505 86 K N 0.646 121.010 120.400 -0.059 0.000 2.486 86 K HA -0.003 4.321 4.320 0.006 0.000 0.194 86 K C 0.612 177.205 176.600 -0.012 0.000 1.033 86 K CA 0.908 57.157 56.287 -0.065 0.000 1.004 86 K CB 0.149 32.578 32.500 -0.120 0.000 0.798 86 K HN 0.570 nan 8.250 nan 0.000 0.495 87 K N 0.059 120.465 120.400 0.010 0.000 2.469 87 K HA 0.074 4.398 4.320 0.006 0.000 0.204 87 K C 0.129 176.720 176.600 -0.015 0.000 1.047 87 K CA -0.103 56.188 56.287 0.008 0.000 1.072 87 K CB 1.313 33.830 32.500 0.028 0.000 0.863 87 K HN -0.080 nan 8.250 nan 0.000 0.530 88 T N 0.854 115.392 114.554 -0.027 0.000 2.813 88 T HA 0.026 4.380 4.350 0.006 0.000 0.297 88 T C -0.312 174.306 174.700 -0.136 0.000 1.036 88 T CA -0.109 61.951 62.100 -0.066 0.000 1.044 88 T CB 0.844 69.678 68.868 -0.057 0.000 0.993 88 T HN 0.052 nan 8.240 nan 0.000 0.535 89 Q N 2.197 121.861 119.800 -0.226 0.000 2.257 89 Q HA 0.548 4.892 4.340 0.006 0.000 0.255 89 Q C -1.497 174.136 176.000 -0.611 0.000 0.920 89 Q CA -0.252 55.303 55.803 -0.414 0.000 0.927 89 Q CB 0.717 29.166 28.738 -0.482 0.000 1.229 89 Q HN 0.590 nan 8.270 nan 0.000 0.433 90 L N 4.464 125.304 121.223 -0.638 0.000 2.322 90 L HA 0.568 4.911 4.340 0.006 0.000 0.281 90 L C -1.011 175.428 176.870 -0.718 0.000 1.014 90 L CA -0.632 53.851 54.840 -0.596 0.000 0.815 90 L CB 0.898 42.687 42.059 -0.450 0.000 1.247 90 L HN 0.609 nan 8.230 nan 0.000 0.421 91 F N 0.779 120.532 119.950 -0.329 0.000 2.467 91 F HA 0.608 5.139 4.527 0.007 0.000 0.336 91 F C 0.769 176.478 175.800 -0.152 0.000 1.123 91 F CA -1.074 56.735 58.000 -0.319 0.000 0.964 91 F CB 1.904 40.501 39.000 -0.671 0.000 1.136 91 F HN 0.373 nan 8.300 nan 0.000 0.447 92 G N 1.983 110.849 108.800 0.110 0.000 2.332 92 G HA2 0.560 4.524 3.960 0.006 0.000 0.310 92 G HA3 0.560 4.524 3.960 0.006 0.000 0.310 92 G C -1.485 173.502 174.900 0.146 0.000 1.123 92 G CA -0.580 44.570 45.100 0.083 0.000 0.873 92 G HN 0.462 nan 8.290 nan 0.000 0.460 93 V N 2.656 122.673 119.914 0.173 0.000 2.376 93 V HA 0.336 4.460 4.120 0.006 0.000 0.287 93 V C 0.145 176.332 176.094 0.155 0.000 1.015 93 V CA -1.015 61.385 62.300 0.166 0.000 0.834 93 V CB 1.588 33.569 31.823 0.264 0.000 1.001 93 V HN 0.784 nan 8.190 nan 0.000 0.428 94 K N 3.891 124.376 120.400 0.142 0.000 2.231 94 K HA 0.344 4.668 4.320 0.006 0.000 0.275 94 K C 0.655 177.475 176.600 0.366 0.000 1.105 94 K CA -0.214 56.191 56.287 0.196 0.000 0.931 94 K CB 0.976 33.570 32.500 0.157 0.000 1.296 94 K HN 0.677 nan 8.250 nan 0.000 0.446 95 V N 2.227 122.318 119.914 0.295 0.000 3.661 95 V HA 0.281 4.405 4.120 0.006 0.000 0.271 95 V C 0.167 176.465 176.094 0.340 0.000 1.315 95 V CA -0.194 62.270 62.300 0.273 0.000 1.072 95 V CB -0.277 31.581 31.823 0.058 0.000 0.830 95 V HN 0.428 nan 8.190 nan 0.000 0.443 96 L N 2.457 123.799 121.223 0.198 0.000 2.334 96 L HA 0.593 4.937 4.340 0.006 0.000 0.276 96 L C -0.073 176.599 176.870 -0.330 0.000 1.014 96 L CA -0.836 54.006 54.840 0.003 0.000 0.815 96 L CB 1.652 43.691 42.059 -0.032 0.000 1.268 96 L HN 0.298 nan 8.230 nan 0.000 0.428 97 D N -0.273 119.790 120.400 -0.560 0.000 2.393 97 D HA -0.012 4.632 4.640 0.006 0.000 0.246 97 D C 0.277 176.374 176.300 -0.339 0.000 1.275 97 D CA -0.390 53.159 54.000 -0.751 0.000 0.979 97 D CB 0.604 41.042 40.800 -0.604 0.000 1.101 97 D HN 0.372 nan 8.370 nan 0.000 0.505 98 D N -1.277 118.974 120.400 -0.249 0.000 2.378 98 D HA -0.055 4.589 4.640 0.006 0.000 0.227 98 D C 0.482 176.725 176.300 -0.095 0.000 1.012 98 D CA 0.368 54.286 54.000 -0.138 0.000 0.905 98 D CB -0.172 40.573 40.800 -0.091 0.000 0.895 98 D HN 0.303 nan 8.370 nan 0.000 0.532 99 N N -0.250 118.388 118.700 -0.103 0.000 2.280 99 N HA 0.072 4.816 4.740 0.006 0.000 0.192 99 N C 1.301 176.760 175.510 -0.085 0.000 1.109 99 N CA 0.616 53.624 53.050 -0.070 0.000 0.855 99 N CB 1.168 39.622 38.487 -0.055 0.000 0.974 99 N HN 0.180 nan 8.380 nan 0.000 0.482 100 G N 0.124 108.853 108.800 -0.119 0.000 2.141 100 G HA2 -0.238 3.726 3.960 0.006 0.000 0.242 100 G HA3 -0.238 3.726 3.960 0.006 0.000 0.242 100 G C -0.088 174.733 174.900 -0.132 0.000 0.982 100 G CA 0.243 45.255 45.100 -0.147 0.000 0.662 100 G HN 0.322 nan 8.290 nan 0.000 0.527 101 S N -0.821 114.815 115.700 -0.106 0.000 2.621 101 S HA 0.920 5.394 4.470 0.006 0.000 0.302 101 S C 0.343 174.922 174.600 -0.035 0.000 1.093 101 S CA 0.044 58.201 58.200 -0.072 0.000 1.017 101 S CB 2.180 65.344 63.200 -0.060 0.000 1.077 101 S HN 1.693 nan 8.310 nan 0.000 0.517 102 G N 0.826 109.623 108.800 -0.004 0.000 2.702 102 G HA2 0.459 4.423 3.960 0.006 0.000 0.296 102 G HA3 0.459 4.423 3.960 0.006 0.000 0.296 102 G C -1.898 173.005 174.900 0.005 0.000 1.463 102 G CA -0.733 44.406 45.100 0.066 0.000 0.890 102 G HN 0.409 nan 8.290 nan 0.000 0.534 103 Q N 0.391 120.199 119.800 0.013 0.000 2.340 103 Q HA 0.204 4.548 4.340 0.006 0.000 0.249 103 Q C 0.589 176.615 176.000 0.043 0.000 0.957 103 Q CA -0.570 55.214 55.803 -0.032 0.000 0.882 103 Q CB 0.950 29.674 28.738 -0.024 0.000 1.235 103 Q HN 0.601 nan 8.270 nan 0.000 0.439 104 Y N 1.115 121.385 120.300 -0.049 0.000 2.165 104 Y HA -0.255 4.299 4.550 0.006 0.000 0.286 104 Y C 2.474 178.319 175.900 -0.092 0.000 1.155 104 Y CA 1.587 59.648 58.100 -0.065 0.000 1.164 104 Y CB -0.782 37.643 38.460 -0.057 0.000 0.978 104 Y HN 0.695 nan 8.280 nan 0.000 0.513 105 S N -1.613 114.130 115.700 0.071 0.000 2.383 105 S HA -0.194 4.280 4.470 0.006 0.000 0.229 105 S C 1.983 176.511 174.600 -0.120 0.000 1.030 105 S CA 1.785 59.968 58.200 -0.027 0.000 1.002 105 S CB -1.031 62.150 63.200 -0.031 0.000 0.829 105 S HN 0.420 nan 8.310 nan 0.000 0.467 106 T N 2.597 117.055 114.554 -0.159 0.000 2.812 106 T HA 0.185 4.539 4.350 0.006 0.000 0.264 106 T C 1.760 176.226 174.700 -0.389 0.000 1.042 106 T CA 1.325 63.205 62.100 -0.366 0.000 1.140 106 T CB -0.468 68.211 68.868 -0.315 0.000 0.870 106 T HN 0.389 nan 8.240 nan 0.000 0.445 107 I N 0.707 121.184 120.570 -0.155 0.000 2.208 107 I HA -0.152 4.022 4.170 0.006 0.000 0.245 107 I C 2.205 178.253 176.117 -0.116 0.000 1.097 107 I CA 1.305 62.550 61.300 -0.090 0.000 1.363 107 I CB -0.417 37.607 38.000 0.039 0.000 1.051 107 I HN 0.205 nan 8.210 nan 0.000 0.413 108 I N 0.658 121.159 120.570 -0.115 0.000 2.179 108 I HA -0.319 3.855 4.170 0.006 0.000 0.242 108 I C 2.802 178.858 176.117 -0.102 0.000 1.088 108 I CA 1.472 62.708 61.300 -0.107 0.000 1.357 108 I CB -0.520 37.420 38.000 -0.100 0.000 1.051 108 I HN 0.197 nan 8.210 nan 0.000 0.409 109 A N 0.883 123.607 122.820 -0.161 0.000 1.908 109 A HA -0.185 4.139 4.320 0.006 0.000 0.218 109 A C 2.436 180.002 177.584 -0.030 0.000 1.181 109 A CA 2.074 54.037 52.037 -0.124 0.000 0.627 109 A CB -1.538 17.321 19.000 -0.235 0.000 0.818 109 A HN 0.492 nan 8.150 nan 0.000 0.445 110 G N -0.908 107.780 108.800 -0.187 0.000 2.422 110 G HA2 -0.222 3.742 3.960 0.006 0.000 0.218 110 G HA3 -0.222 3.742 3.960 0.006 0.000 0.218 110 G C 1.648 176.631 174.900 0.139 0.000 1.146 110 G CA 1.204 46.342 45.100 0.063 0.000 0.769 110 G HN 0.478 nan 8.290 nan 0.000 0.547 111 M N 0.427 120.047 119.600 0.033 0.000 2.099 111 M HA -0.024 4.460 4.480 0.006 0.000 0.262 111 M C 2.196 178.495 176.300 -0.001 0.000 1.067 111 M CA 1.349 56.654 55.300 0.008 0.000 1.124 111 M CB -0.319 32.264 32.600 -0.029 0.000 1.353 111 M HN 0.066 nan 8.290 nan 0.000 0.410 112 D N 0.254 120.661 120.400 0.012 0.000 2.133 112 D HA -0.193 4.451 4.640 0.006 0.000 0.195 112 D C 1.663 177.978 176.300 0.025 0.000 0.997 112 D CA 1.302 55.306 54.000 0.006 0.000 0.840 112 D CB -0.457 40.353 40.800 0.017 0.000 0.947 112 D HN 0.284 nan 8.370 nan 0.000 0.452 113 F N 1.622 121.558 119.950 -0.023 0.000 2.095 113 F HA -0.247 4.284 4.527 0.006 0.000 0.298 113 F C 2.237 177.970 175.800 -0.112 0.000 1.104 113 F CA 1.182 59.171 58.000 -0.019 0.000 1.232 113 F CB -0.357 38.689 39.000 0.077 0.000 0.987 113 F HN -0.208 nan 8.300 nan 0.000 0.475 114 V N 0.766 120.575 119.914 -0.176 0.000 2.343 114 V HA -0.323 3.801 4.120 0.006 0.000 0.247 114 V C 2.790 178.579 176.094 -0.508 0.000 1.051 114 V CA 1.790 63.764 62.300 -0.542 0.000 1.036 114 V CB -1.684 29.834 31.823 -0.508 0.000 0.654 114 V HN 0.526 nan 8.190 nan 0.000 0.451 115 A N -0.789 121.854 122.820 -0.295 0.000 1.940 115 A HA -0.262 4.062 4.320 0.006 0.000 0.219 115 A C 2.549 179.997 177.584 -0.227 0.000 1.176 115 A CA 2.489 54.397 52.037 -0.216 0.000 0.631 115 A CB -0.633 18.287 19.000 -0.133 0.000 0.814 115 A HN 0.503 nan 8.150 nan 0.000 0.446 116 S N -0.944 114.589 115.700 -0.279 0.000 2.371 116 S HA -0.124 4.350 4.470 0.006 0.000 0.221 116 S C 1.805 176.200 174.600 -0.342 0.000 1.036 116 S CA 1.322 59.363 58.200 -0.266 0.000 0.965 116 S CB -0.384 62.675 63.200 -0.234 0.000 0.845 116 S HN 0.614 nan 8.310 nan 0.000 0.475 117 D N 1.303 121.355 120.400 -0.579 0.000 2.182 117 D HA -0.168 4.476 4.640 0.006 0.000 0.201 117 D C 1.982 178.114 176.300 -0.281 0.000 0.986 117 D CA 1.524 55.184 54.000 -0.567 0.000 0.847 117 D CB -0.156 40.063 40.800 -0.968 0.000 0.942 117 D HN 0.673 nan 8.370 nan 0.000 0.467 118 K N -0.053 120.208 120.400 -0.231 0.000 2.211 118 K HA -0.150 4.174 4.320 0.006 0.000 0.204 118 K C 1.467 178.039 176.600 -0.047 0.000 1.047 118 K CA 1.663 57.924 56.287 -0.044 0.000 0.935 118 K CB -0.461 32.016 32.500 -0.039 0.000 0.728 118 K HN 0.191 nan 8.250 nan 0.000 0.452 119 N N 0.717 119.360 118.700 -0.095 0.000 2.453 119 N HA -0.081 4.663 4.740 0.006 0.000 0.183 119 N C 0.567 176.040 175.510 -0.062 0.000 1.041 119 N CA 1.157 54.165 53.050 -0.069 0.000 0.900 119 N CB -0.121 38.318 38.487 -0.080 0.000 0.961 119 N HN 0.445 nan 8.380 nan 0.000 0.443 120 N N -0.167 118.482 118.700 -0.085 0.000 2.280 120 N HA 0.092 4.836 4.740 0.006 0.000 0.192 120 N C -0.386 175.089 175.510 -0.057 0.000 1.109 120 N CA 0.015 53.021 53.050 -0.074 0.000 0.855 120 N CB 0.480 38.908 38.487 -0.099 0.000 0.974 120 N HN 0.025 nan 8.380 nan 0.000 0.482 121 R N 0.819 121.295 120.500 -0.039 0.000 2.664 121 R HA 0.243 4.587 4.340 0.006 0.000 0.286 121 R C -0.807 175.524 176.300 0.051 0.000 0.967 121 R CA -0.733 55.369 56.100 0.002 0.000 0.933 121 R CB 0.718 31.016 30.300 -0.004 0.000 1.146 121 R HN -0.046 nan 8.270 nan 0.000 0.468 122 N N 0.935 119.680 118.700 0.075 0.000 2.602 122 N HA 0.107 4.850 4.740 0.006 0.000 0.238 122 N C -1.198 174.362 175.510 0.083 0.000 1.084 122 N CA -0.169 52.919 53.050 0.063 0.000 0.952 122 N CB 0.143 38.658 38.487 0.048 0.000 1.244 122 N HN 0.434 nan 8.380 nan 0.000 0.512 123 c N 5.954 124.601 118.600 0.078 0.000 3.169 123 c HA 0.325 4.899 4.570 0.006 0.000 0.232 123 c C -0.884 173.233 174.090 0.046 0.000 1.316 123 c CA -1.016 55.359 56.329 0.078 0.000 1.545 123 c CB 0.658 43.244 42.510 0.127 0.000 1.785 123 c HN 0.616 nan 8.230 nan 0.000 0.454 124 P HA -0.148 nan 4.420 nan 0.000 0.218 124 P C 1.263 178.568 177.300 0.007 0.000 1.148 124 P CA 1.513 64.622 63.100 0.014 0.000 0.822 124 P CB 0.264 31.968 31.700 0.007 0.000 0.784 125 K N -0.739 119.665 120.400 0.007 0.000 2.393 125 K HA 0.310 4.634 4.320 0.006 0.000 0.193 125 K C 1.315 177.917 176.600 0.004 0.000 1.026 125 K CA 0.592 56.877 56.287 -0.004 0.000 1.064 125 K CB 0.196 32.687 32.500 -0.014 0.000 0.833 125 K HN 0.292 nan 8.250 nan 0.000 0.521 126 G N -0.073 108.741 108.800 0.024 0.000 2.355 126 G HA2 -0.043 3.921 3.960 0.006 0.000 0.619 126 G HA3 -0.043 3.921 3.960 0.006 0.000 0.619 126 G C -1.583 173.359 174.900 0.070 0.000 1.337 126 G CA -0.921 44.201 45.100 0.037 0.000 0.993 126 G HN -0.119 nan 8.290 nan 0.000 0.599 127 V N -0.307 119.659 119.914 0.087 0.000 2.656 127 V HA 0.780 4.904 4.120 0.006 0.000 0.307 127 V C 0.130 176.303 176.094 0.131 0.000 1.051 127 V CA -0.752 61.637 62.300 0.148 0.000 0.893 127 V CB 1.663 33.598 31.823 0.186 0.000 0.999 127 V HN 1.008 nan 8.190 nan 0.000 0.426 128 V N 2.591 122.606 119.914 0.168 0.000 2.823 128 V HA 0.928 5.052 4.120 0.006 0.000 0.312 128 V C -0.002 176.209 176.094 0.195 0.000 1.072 128 V CA -0.602 61.780 62.300 0.137 0.000 0.937 128 V CB 2.070 33.953 31.823 0.100 0.000 1.013 128 V HN 1.045 nan 8.190 nan 0.000 0.430 129 A N 1.991 124.896 122.820 0.140 0.000 2.356 129 A HA 0.792 5.116 4.320 0.006 0.000 0.310 129 A C -0.463 177.187 177.584 0.109 0.000 1.075 129 A CA -0.486 51.643 52.037 0.152 0.000 0.746 129 A CB 1.794 20.851 19.000 0.094 0.000 1.221 129 A HN 0.723 nan 8.150 nan 0.000 0.443 130 S N 2.064 117.833 115.700 0.115 0.000 2.474 130 S HA 0.618 5.092 4.470 0.006 0.000 0.321 130 S C -0.961 173.693 174.600 0.090 0.000 1.080 130 S CA -0.369 57.882 58.200 0.086 0.000 1.106 130 S CB -0.130 63.110 63.200 0.067 0.000 0.984 130 S HN 0.562 nan 8.310 nan 0.000 0.464 131 L N 4.704 125.974 121.223 0.079 0.000 2.356 131 L HA 0.388 4.732 4.340 0.006 0.000 0.264 131 L C 0.188 177.112 176.870 0.089 0.000 1.029 131 L CA -0.213 54.676 54.840 0.082 0.000 0.897 131 L CB 1.456 43.552 42.059 0.060 0.000 1.256 131 L HN 0.527 nan 8.230 nan 0.000 0.444 132 S N 4.458 120.231 115.700 0.121 0.000 3.812 132 S HA 0.489 4.963 4.470 0.006 0.000 0.195 132 S C -0.287 174.418 174.600 0.175 0.000 1.460 132 S CA -0.409 57.887 58.200 0.160 0.000 1.052 132 S CB -0.624 62.693 63.200 0.195 0.000 1.385 132 S HN 0.401 nan 8.310 nan 0.000 0.490 133 L N -2.282 119.002 121.223 0.102 0.000 2.720 133 L HA 1.092 5.436 4.340 0.006 0.000 0.261 133 L C -0.313 176.600 176.870 0.071 0.000 1.046 133 L CA -0.764 54.117 54.840 0.068 0.000 0.886 133 L CB 0.838 42.936 42.059 0.066 0.000 1.493 133 L HN 0.199 nan 8.230 nan 0.000 0.407 134 G N -2.115 106.737 108.800 0.087 0.000 2.320 134 G HA2 0.670 4.634 3.960 0.006 0.000 0.297 134 G HA3 0.670 4.634 3.960 0.006 0.000 0.297 134 G C -1.013 173.999 174.900 0.185 0.000 1.344 134 G CA 0.269 45.456 45.100 0.144 0.000 0.851 134 G HN 1.562 nan 8.290 nan 0.000 0.567 135 G N -1.651 107.329 108.800 0.300 0.000 2.677 135 G HA2 0.785 4.749 3.960 0.006 0.000 0.283 135 G HA3 0.785 4.749 3.960 0.006 0.000 0.283 135 G C 0.361 175.517 174.900 0.426 0.000 1.221 135 G CA 0.518 45.803 45.100 0.309 0.000 0.851 135 G HN 1.768 nan 8.290 nan 0.000 0.504 136 G N -1.300 107.687 108.800 0.311 0.000 2.614 136 G HA2 0.397 4.361 3.960 0.006 0.000 0.239 136 G HA3 0.397 4.361 3.960 0.006 0.000 0.239 136 G C -0.167 174.863 174.900 0.218 0.000 1.240 136 G CA -0.036 45.176 45.100 0.186 0.000 0.842 136 G HN 0.816 nan 8.290 nan 0.000 0.584 137 Y N 0.738 121.029 120.300 -0.015 0.000 2.811 137 Y HA 0.285 4.839 4.550 0.006 0.000 0.334 137 Y C 0.646 176.558 175.900 0.021 0.000 1.247 137 Y CA 1.085 59.175 58.100 -0.016 0.000 1.526 137 Y CB 0.579 38.998 38.460 -0.070 0.000 1.284 137 Y HN 0.496 nan 8.280 nan 0.000 0.586 138 S N 3.736 118.986 115.700 -0.751 0.000 2.668 138 S HA 0.264 4.738 4.470 0.006 0.000 0.277 138 S C 0.437 174.552 174.600 -0.808 0.000 1.170 138 S CA -0.223 57.622 58.200 -0.591 0.000 0.994 138 S CB 0.632 63.559 63.200 -0.455 0.000 1.051 138 S HN 0.907 nan 8.310 nan 0.000 0.484 139 S N 3.775 119.132 115.700 -0.572 0.000 2.399 139 S HA -0.082 4.392 4.470 0.006 0.000 0.231 139 S C 1.711 176.166 174.600 -0.242 0.000 1.022 139 S CA 1.552 59.551 58.200 -0.335 0.000 0.983 139 S CB -0.572 62.596 63.200 -0.054 0.000 0.803 139 S HN 0.613 nan 8.310 nan 0.000 0.480 140 S N 1.320 116.886 115.700 -0.223 0.000 2.387 140 S HA 0.033 4.507 4.470 0.006 0.000 0.226 140 S C 1.938 176.398 174.600 -0.233 0.000 1.026 140 S CA 1.061 59.153 58.200 -0.179 0.000 0.972 140 S CB -0.489 62.631 63.200 -0.133 0.000 0.814 140 S HN 0.429 nan 8.310 nan 0.000 0.477 141 V N 2.818 122.512 119.914 -0.367 0.000 2.358 141 V HA -0.144 3.979 4.120 0.006 0.000 0.246 141 V C 2.092 178.018 176.094 -0.280 0.000 1.047 141 V CA 1.551 63.609 62.300 -0.403 0.000 1.035 141 V CB -0.854 30.544 31.823 -0.708 0.000 0.658 141 V HN 0.374 nan 8.190 nan 0.000 0.452 142 N N 0.435 118.960 118.700 -0.293 0.000 2.104 142 N HA -0.145 4.598 4.740 0.006 0.000 0.190 142 N C 2.084 177.520 175.510 -0.124 0.000 1.024 142 N CA 1.850 54.786 53.050 -0.190 0.000 0.853 142 N CB -0.509 37.863 38.487 -0.192 0.000 1.008 142 N HN 0.381 nan 8.380 nan 0.000 0.424 143 S N 0.362 115.986 115.700 -0.126 0.000 2.368 143 S HA -0.060 4.414 4.470 0.006 0.000 0.225 143 S C 2.041 176.594 174.600 -0.078 0.000 1.030 143 S CA 1.064 59.213 58.200 -0.084 0.000 0.999 143 S CB -0.379 62.774 63.200 -0.077 0.000 0.844 143 S HN 0.520 nan 8.310 nan 0.000 0.459 144 A N 1.619 124.380 122.820 -0.098 0.000 1.902 144 A HA 0.098 4.422 4.320 0.006 0.000 0.217 144 A C 2.364 179.907 177.584 -0.069 0.000 1.181 144 A CA 1.708 53.695 52.037 -0.084 0.000 0.623 144 A CB -1.090 17.850 19.000 -0.099 0.000 0.818 144 A HN 0.517 nan 8.150 nan 0.000 0.443 145 A N -0.175 122.600 122.820 -0.075 0.000 1.902 145 A HA 0.170 4.493 4.320 0.006 0.000 0.217 145 A C 2.495 180.056 177.584 -0.039 0.000 1.181 145 A CA 2.048 54.054 52.037 -0.052 0.000 0.623 145 A CB -0.977 17.992 19.000 -0.051 0.000 0.818 145 A HN 1.045 nan 8.150 nan 0.000 0.443 146 A N -0.207 122.588 122.820 -0.041 0.000 1.902 146 A HA -0.163 4.161 4.320 0.006 0.000 0.217 146 A C 2.254 179.820 177.584 -0.029 0.000 1.181 146 A CA 1.480 53.500 52.037 -0.029 0.000 0.623 146 A CB -0.477 18.506 19.000 -0.027 0.000 0.818 146 A HN 0.541 nan 8.150 nan 0.000 0.443 147 R N -1.235 119.243 120.500 -0.037 0.000 2.083 147 R HA -0.138 4.206 4.340 0.006 0.000 0.237 147 R C 2.128 178.404 176.300 -0.041 0.000 1.137 147 R CA 1.500 57.577 56.100 -0.038 0.000 0.951 147 R CB -0.667 29.607 30.300 -0.043 0.000 0.851 147 R HN 0.482 nan 8.270 nan 0.000 0.434 148 L N 1.427 122.623 121.223 -0.045 0.000 2.012 148 L HA -0.227 4.117 4.340 0.006 0.000 0.210 148 L C 2.429 179.276 176.870 -0.038 0.000 1.073 148 L CA 1.886 56.695 54.840 -0.052 0.000 0.748 148 L CB -0.653 41.375 42.059 -0.051 0.000 0.891 148 L HN 0.082 nan 8.230 nan 0.000 0.431 149 Q N -0.849 118.937 119.800 -0.024 0.000 2.050 149 Q HA -0.217 4.127 4.340 0.006 0.000 0.202 149 Q C 2.520 178.513 176.000 -0.012 0.000 0.980 149 Q CA 2.329 58.125 55.803 -0.011 0.000 0.840 149 Q CB -0.686 28.050 28.738 -0.003 0.000 0.898 149 Q HN 0.574 nan 8.270 nan 0.000 0.424 150 S N -0.618 115.072 115.700 -0.017 0.000 2.383 150 S HA -0.185 4.289 4.470 0.006 0.000 0.229 150 S C 1.864 176.452 174.600 -0.021 0.000 1.030 150 S CA 1.709 59.899 58.200 -0.016 0.000 1.002 150 S CB -0.660 62.529 63.200 -0.018 0.000 0.829 150 S HN 0.663 nan 8.310 nan 0.000 0.467 151 S N -0.159 115.522 115.700 -0.031 0.000 2.547 151 S HA 0.258 4.732 4.470 0.006 0.000 0.235 151 S C 1.382 175.962 174.600 -0.032 0.000 0.980 151 S CA 1.054 59.231 58.200 -0.039 0.000 0.941 151 S CB -0.517 62.648 63.200 -0.059 0.000 0.763 151 S HN 1.470 nan 8.310 nan 0.000 0.532 152 G N -0.390 108.397 108.800 -0.021 0.000 2.151 152 G HA2 -0.118 3.846 3.960 0.006 0.000 0.156 152 G HA3 -0.118 3.846 3.960 0.006 0.000 0.156 152 G C -0.298 174.601 174.900 -0.002 0.000 1.017 152 G CA -0.232 44.862 45.100 -0.010 0.000 0.686 152 G HN 0.682 nan 8.290 nan 0.000 0.503 153 V N 1.946 121.857 119.914 -0.005 0.000 2.495 153 V HA 0.656 4.780 4.120 0.006 0.000 0.298 153 V C 0.744 176.852 176.094 0.022 0.000 1.031 153 V CA -0.995 61.311 62.300 0.011 0.000 0.871 153 V CB 1.833 33.646 31.823 -0.017 0.000 0.988 153 V HN 0.424 nan 8.190 nan 0.000 0.432 154 M N 5.720 125.345 119.600 0.042 0.000 2.220 154 M HA 0.281 4.765 4.480 0.006 0.000 0.343 154 M C -0.969 175.361 176.300 0.050 0.000 1.470 154 M CA 0.236 55.564 55.300 0.046 0.000 1.161 154 M CB 0.618 33.252 32.600 0.056 0.000 1.737 154 M HN 0.446 nan 8.290 nan 0.000 0.464 155 V N 5.837 125.774 119.914 0.038 0.000 2.364 155 V HA 0.577 4.701 4.120 0.006 0.000 0.272 155 V C 0.287 176.406 176.094 0.041 0.000 1.036 155 V CA -0.778 61.544 62.300 0.037 0.000 0.880 155 V CB 0.819 32.654 31.823 0.019 0.000 0.991 155 V HN 0.901 nan 8.190 nan 0.000 0.460 156 A N 5.481 128.330 122.820 0.049 0.000 2.303 156 A HA 0.877 5.201 4.320 0.006 0.000 0.320 156 A C -0.464 177.147 177.584 0.044 0.000 1.192 156 A CA -0.534 51.532 52.037 0.047 0.000 0.821 156 A CB 1.510 20.544 19.000 0.056 0.000 1.188 156 A HN 1.295 nan 8.150 nan 0.000 0.492 157 V N -0.051 119.883 119.914 0.034 0.000 2.823 157 V HA 0.917 5.041 4.120 0.006 0.000 0.312 157 V C 0.267 176.379 176.094 0.029 0.000 1.072 157 V CA -0.551 61.770 62.300 0.035 0.000 0.937 157 V CB 1.193 33.032 31.823 0.026 0.000 1.013 157 V HN 1.671 nan 8.190 nan 0.000 0.430 158 A N 2.845 125.690 122.820 0.040 0.000 2.440 158 A HA 0.710 5.034 4.320 0.006 0.000 0.251 158 A C 1.471 179.061 177.584 0.010 0.000 1.089 158 A CA 0.216 52.274 52.037 0.035 0.000 0.779 158 A CB 0.722 19.757 19.000 0.059 0.000 1.022 158 A HN 2.121 nan 8.150 nan 0.000 0.492 159 A N 2.080 124.891 122.820 -0.015 0.000 2.015 159 A HA 0.447 4.771 4.320 0.006 0.000 0.219 159 A C 1.500 179.045 177.584 -0.065 0.000 1.163 159 A CA 1.617 53.631 52.037 -0.038 0.000 0.646 159 A CB -0.906 18.046 19.000 -0.080 0.000 0.806 159 A HN 2.855 nan 8.150 nan 0.000 0.448 160 G N -1.423 107.344 108.800 -0.055 0.000 2.570 160 G HA2 -0.029 3.935 3.960 0.006 0.000 0.686 160 G HA3 -0.029 3.935 3.960 0.006 0.000 0.686 160 G C -0.698 174.162 174.900 -0.067 0.000 1.257 160 G CA -0.216 44.802 45.100 -0.138 0.000 0.846 160 G HN 0.322 nan 8.290 nan 0.000 0.627 161 N N 0.961 119.617 118.700 -0.073 0.000 2.538 161 N HA 0.137 4.881 4.740 0.006 0.000 0.291 161 N C 0.597 176.131 175.510 0.040 0.000 1.323 161 N CA -0.384 52.714 53.050 0.080 0.000 0.934 161 N CB 0.312 38.790 38.487 -0.015 0.000 1.255 161 N HN 0.550 nan 8.380 nan 0.000 0.509 162 N N 1.027 119.685 118.700 -0.069 0.000 2.230 162 N HA -0.031 4.713 4.740 0.006 0.000 0.202 162 N C 0.030 175.575 175.510 0.058 0.000 1.119 162 N CA -0.087 52.944 53.050 -0.031 0.000 0.851 162 N CB 0.243 38.658 38.487 -0.121 0.000 0.990 162 N HN 0.141 nan 8.380 nan 0.000 0.497 163 N N 0.988 119.748 118.700 0.100 0.000 2.714 163 N HA -0.227 4.517 4.740 0.006 0.000 0.252 163 N C -1.026 174.582 175.510 0.162 0.000 1.014 163 N CA 0.703 53.864 53.050 0.186 0.000 0.735 163 N CB -0.942 37.666 38.487 0.201 0.000 0.924 163 N HN 0.465 nan 8.380 nan 0.000 0.540 164 A N -0.423 122.326 122.820 -0.119 0.000 2.564 164 A HA 0.505 4.829 4.320 0.006 0.000 0.288 164 A C -0.938 176.219 177.584 -0.712 0.000 1.164 164 A CA -0.524 51.356 52.037 -0.262 0.000 0.712 164 A CB 0.989 20.033 19.000 0.074 0.000 1.303 164 A HN 0.270 nan 8.150 nan 0.000 0.418 165 D N 0.901 121.000 120.400 -0.502 0.000 2.401 165 D HA 0.324 4.968 4.640 0.006 0.000 0.254 165 D C 1.245 177.530 176.300 -0.025 0.000 1.192 165 D CA 0.760 54.559 54.000 -0.336 0.000 0.885 165 D CB 1.436 42.182 40.800 -0.089 0.000 1.147 165 D HN 0.570 nan 8.370 nan 0.000 0.478 166 A N 5.125 127.941 122.820 -0.008 0.000 2.216 166 A HA -0.163 4.161 4.320 0.006 0.000 0.214 166 A C 2.041 179.739 177.584 0.191 0.000 1.160 166 A CA 0.731 52.867 52.037 0.165 0.000 0.725 166 A CB -0.335 18.700 19.000 0.057 0.000 0.784 166 A HN 0.761 nan 8.150 nan 0.000 0.472 167 R N -0.135 120.418 120.500 0.088 0.000 2.193 167 R HA -0.082 4.262 4.340 0.006 0.000 0.229 167 R C 0.519 176.823 176.300 0.007 0.000 1.110 167 R CA 1.795 57.924 56.100 0.047 0.000 0.988 167 R CB -0.676 29.622 30.300 -0.002 0.000 0.871 167 R HN 0.579 nan 8.270 nan 0.000 0.458 168 N N -0.751 117.904 118.700 -0.074 0.000 2.276 168 N HA 0.106 4.850 4.740 0.006 0.000 0.212 168 N C -1.168 174.043 175.510 -0.500 0.000 1.127 168 N CA -0.194 52.669 53.050 -0.312 0.000 0.834 168 N CB 0.362 38.566 38.487 -0.472 0.000 1.014 168 N HN 0.128 nan 8.380 nan 0.000 0.491 169 Y N -0.337 120.046 120.300 0.139 0.000 2.545 169 Y HA 0.451 5.005 4.550 0.007 0.000 0.348 169 Y C -0.201 175.755 175.900 0.094 0.000 1.002 169 Y CA -1.343 56.827 58.100 0.117 0.000 1.039 169 Y CB 1.787 40.285 38.460 0.065 0.000 1.271 169 Y HN -0.176 nan 8.280 nan 0.000 0.467 170 S N 0.878 116.699 115.700 0.201 0.000 2.536 170 S HA 0.470 4.944 4.470 0.006 0.000 0.287 170 S C -2.721 171.889 174.600 0.017 0.000 1.101 170 S CA -1.682 56.526 58.200 0.013 0.000 0.950 170 S CB 2.593 65.657 63.200 -0.225 0.000 1.056 170 S HN 0.434 nan 8.310 nan 0.000 0.481 171 P HA 0.197 nan 4.420 nan 0.000 0.253 171 P C 1.275 178.579 177.300 0.007 0.000 1.260 171 P CA 0.207 63.276 63.100 -0.051 0.000 0.800 171 P CB -0.294 31.370 31.700 -0.060 0.000 1.162 172 A N 1.720 124.571 122.820 0.051 0.000 1.958 172 A HA -0.219 4.105 4.320 0.006 0.000 0.221 172 A C 2.293 179.918 177.584 0.068 0.000 1.178 172 A CA 2.506 54.579 52.037 0.061 0.000 0.642 172 A CB -1.486 17.565 19.000 0.085 0.000 0.816 172 A HN 0.426 nan 8.150 nan 0.000 0.453 173 S N -0.627 115.133 115.700 0.100 0.000 2.603 173 S HA 0.086 4.559 4.470 0.006 0.000 0.220 173 S C 0.558 175.214 174.600 0.094 0.000 0.967 173 S CA 0.505 58.778 58.200 0.121 0.000 0.920 173 S CB -0.187 63.143 63.200 0.216 0.000 0.773 173 S HN 0.495 nan 8.310 nan 0.000 0.529 174 E N 3.164 123.393 120.200 0.048 0.000 2.265 174 E HA 0.254 4.608 4.350 0.006 0.000 0.272 174 E C -1.885 174.733 176.600 0.029 0.000 1.067 174 E CA -2.411 54.005 56.400 0.027 0.000 0.900 174 E CB 0.893 30.587 29.700 -0.011 0.000 1.017 174 E HN 0.114 nan 8.360 nan 0.000 0.431 175 P HA -0.138 nan 4.420 nan 0.000 0.218 175 P C 0.912 178.226 177.300 0.023 0.000 1.149 175 P CA 1.330 64.448 63.100 0.030 0.000 0.817 175 P CB 0.134 31.852 31.700 0.031 0.000 0.785 176 S N -1.362 114.348 115.700 0.018 0.000 2.515 176 S HA 0.011 4.485 4.470 0.006 0.000 0.231 176 S C 1.007 175.617 174.600 0.016 0.000 0.987 176 S CA 0.333 58.542 58.200 0.016 0.000 0.936 176 S CB -1.521 61.685 63.200 0.009 0.000 0.766 176 S HN 0.083 nan 8.310 nan 0.000 0.528 177 V N -1.770 118.153 119.914 0.015 0.000 3.463 177 V HA 0.576 4.699 4.120 0.006 0.000 0.302 177 V C 0.353 176.461 176.094 0.023 0.000 1.097 177 V CA -1.402 60.909 62.300 0.017 0.000 1.003 177 V CB 0.788 32.617 31.823 0.011 0.000 1.229 177 V HN 0.288 nan 8.190 nan 0.000 0.444 178 c N 1.707 120.323 118.600 0.027 0.000 2.223 178 c HA 0.648 5.222 4.570 0.006 0.000 0.324 178 c C 0.606 174.705 174.090 0.015 0.000 1.196 178 c CA 0.008 56.353 56.329 0.028 0.000 1.628 178 c CB -1.012 41.524 42.510 0.042 0.000 2.229 178 c HN 0.998 nan 8.230 nan 0.000 0.486 179 T N 5.124 119.678 114.554 -0.000 0.000 2.743 179 T HA 0.408 4.761 4.350 0.006 0.000 0.293 179 T C -0.198 174.459 174.700 -0.071 0.000 0.945 179 T CA -0.197 61.890 62.100 -0.022 0.000 1.030 179 T CB 0.926 69.785 68.868 -0.016 0.000 0.912 179 T HN 0.472 nan 8.240 nan 0.000 0.483 180 V N 3.486 123.353 119.914 -0.078 0.000 2.378 180 V HA 0.643 4.767 4.120 0.006 0.000 0.288 180 V C 0.856 176.829 176.094 -0.202 0.000 1.016 180 V CA -0.803 61.424 62.300 -0.122 0.000 0.840 180 V CB 1.452 33.261 31.823 -0.024 0.000 0.994 180 V HN 1.011 nan 8.190 nan 0.000 0.431 181 G N 3.089 111.586 108.800 -0.506 0.000 2.547 181 G HA2 0.714 4.678 3.960 0.006 0.000 0.291 181 G HA3 0.714 4.678 3.960 0.006 0.000 0.291 181 G C -0.414 174.402 174.900 -0.140 0.000 1.211 181 G CA -0.142 44.608 45.100 -0.584 0.000 0.950 181 G HN 1.066 nan 8.290 nan 0.000 0.504 182 A N -0.260 122.674 122.820 0.190 0.000 2.350 182 A HA 0.817 5.141 4.320 0.006 0.000 0.324 182 A C 0.191 177.976 177.584 0.336 0.000 1.118 182 A CA -0.104 52.105 52.037 0.286 0.000 0.783 182 A CB 1.475 20.647 19.000 0.287 0.000 1.236 182 A HN 1.646 nan 8.150 nan 0.000 0.457 183 S N 0.766 116.631 115.700 0.275 0.000 2.634 183 S HA 0.796 5.270 4.470 0.006 0.000 0.296 183 S C -0.824 173.921 174.600 0.242 0.000 1.104 183 S CA -0.466 57.841 58.200 0.177 0.000 0.920 183 S CB 1.620 64.909 63.200 0.148 0.000 1.111 183 S HN 0.853 nan 8.310 nan 0.000 0.493 184 D N -0.804 119.653 120.400 0.094 0.000 2.494 184 D HA 0.326 4.969 4.640 0.006 0.000 0.259 184 D C 1.164 177.148 176.300 -0.526 0.000 1.109 184 D CA -1.083 52.885 54.000 -0.053 0.000 1.040 184 D CB 0.534 41.294 40.800 -0.067 0.000 1.175 184 D HN 0.686 nan 8.370 nan 0.000 0.584 185 R N -1.037 118.696 120.500 -1.278 0.000 2.285 185 R HA -0.092 4.252 4.340 0.006 0.000 0.213 185 R C 0.339 176.066 176.300 -0.955 0.000 1.068 185 R CA 0.999 56.063 56.100 -1.726 0.000 1.004 185 R CB -0.635 28.462 30.300 -2.007 0.000 0.873 185 R HN 0.419 nan 8.270 nan 0.000 0.467 186 Y N 1.161 121.245 120.300 -0.360 0.000 2.532 186 Y HA 0.216 4.770 4.550 0.007 0.000 0.283 186 Y C -0.272 175.542 175.900 -0.143 0.000 1.181 186 Y CA -0.660 57.317 58.100 -0.204 0.000 1.256 186 Y CB 0.261 38.619 38.460 -0.169 0.000 1.112 186 Y HN 0.071 nan 8.280 nan 0.000 0.521 187 D N 0.472 120.839 120.400 -0.055 0.000 2.870 187 D HA -0.209 4.435 4.640 0.006 0.000 0.228 187 D C -0.177 176.091 176.300 -0.054 0.000 1.147 187 D CA 0.579 54.559 54.000 -0.034 0.000 0.757 187 D CB -0.900 39.884 40.800 -0.026 0.000 1.091 187 D HN 0.412 nan 8.370 nan 0.000 0.429 188 R N 0.199 120.671 120.500 -0.047 0.000 2.540 188 R HA 0.440 4.784 4.340 0.006 0.000 0.287 188 R C 0.779 177.015 176.300 -0.107 0.000 0.980 188 R CA -0.873 55.180 56.100 -0.077 0.000 0.966 188 R CB 1.502 31.772 30.300 -0.050 0.000 1.106 188 R HN 0.032 nan 8.270 nan 0.000 0.480 189 R N 1.417 121.821 120.500 -0.161 0.000 2.538 189 R HA -0.010 4.334 4.340 0.006 0.000 0.282 189 R C -0.591 175.633 176.300 -0.126 0.000 1.009 189 R CA 0.301 56.314 56.100 -0.146 0.000 1.063 189 R CB 0.462 30.680 30.300 -0.138 0.000 0.945 189 R HN 0.570 nan 8.270 nan 0.000 0.414 190 S N 2.354 117.947 115.700 -0.177 0.000 2.552 190 S HA -0.079 4.395 4.470 0.006 0.000 0.289 190 S C 1.480 175.781 174.600 -0.499 0.000 1.304 190 S CA 0.119 58.037 58.200 -0.470 0.000 1.063 190 S CB 1.239 63.854 63.200 -0.975 0.000 0.848 190 S HN 0.824 nan 8.310 nan 0.000 0.499 191 S N 2.346 117.821 115.700 -0.375 0.000 2.440 191 S HA -0.171 4.303 4.470 0.006 0.000 0.238 191 S C 1.323 175.893 174.600 -0.049 0.000 1.010 191 S CA 1.252 59.373 58.200 -0.132 0.000 0.972 191 S CB -0.658 62.538 63.200 -0.006 0.000 0.774 191 S HN 0.831 nan 8.310 nan 0.000 0.501 192 F N 1.346 121.352 119.950 0.094 0.000 2.698 192 F HA 0.500 5.031 4.527 0.006 0.000 0.295 192 F C 0.956 176.809 175.800 0.090 0.000 1.124 192 F CA -0.639 57.408 58.000 0.079 0.000 1.426 192 F CB -0.925 38.109 39.000 0.056 0.000 1.120 192 F HN 0.111 nan 8.300 nan 0.000 0.583 193 S N 1.763 117.419 115.700 -0.073 0.000 2.537 193 S HA 0.072 4.545 4.470 0.006 0.000 0.286 193 S C 0.218 174.929 174.600 0.185 0.000 1.299 193 S CA -0.414 57.862 58.200 0.127 0.000 1.067 193 S CB -0.457 62.796 63.200 0.088 0.000 0.864 193 S HN 0.497 nan 8.310 nan 0.000 0.494 194 N N 2.212 120.971 118.700 0.099 0.000 2.340 194 N HA 0.315 5.059 4.740 0.006 0.000 0.236 194 N C -0.591 174.973 175.510 0.090 0.000 1.296 194 N CA 0.301 53.336 53.050 -0.027 0.000 0.896 194 N CB 0.307 38.716 38.487 -0.129 0.000 1.127 194 N HN 0.723 nan 8.380 nan 0.000 0.442 195 Y N -2.068 118.292 120.300 0.099 0.000 2.974 195 Y HA 0.834 5.388 4.550 0.006 0.000 0.310 195 Y C 0.142 176.100 175.900 0.098 0.000 1.526 195 Y CA -0.841 57.334 58.100 0.125 0.000 1.087 195 Y CB 0.616 39.172 38.460 0.159 0.000 1.404 195 Y HN 0.707 nan 8.280 nan 0.000 0.491 196 G N -0.312 108.714 108.800 0.376 0.000 2.423 196 G HA2 0.154 4.118 3.960 0.006 0.000 0.684 196 G HA3 0.154 4.118 3.960 0.006 0.000 0.684 196 G C 0.254 175.236 174.900 0.138 0.000 1.309 196 G CA -0.170 45.068 45.100 0.230 0.000 0.950 196 G HN 1.522 nan 8.290 nan 0.000 0.587 197 S N -1.358 114.399 115.700 0.096 0.000 2.442 197 S HA -0.031 4.443 4.470 0.006 0.000 0.236 197 S C 2.260 176.888 174.600 0.047 0.000 1.007 197 S CA 2.079 60.314 58.200 0.058 0.000 0.965 197 S CB 0.204 63.431 63.200 0.044 0.000 0.773 197 S HN 1.762 nan 8.310 nan 0.000 0.504 198 V N 0.661 120.604 119.914 0.047 0.000 3.041 198 V HA 0.243 4.367 4.120 0.006 0.000 0.260 198 V C 0.592 176.698 176.094 0.021 0.000 1.105 198 V CA 0.388 62.710 62.300 0.036 0.000 1.125 198 V CB -0.638 31.212 31.823 0.044 0.000 0.730 198 V HN 0.406 nan 8.190 nan 0.000 0.479 199 L N 1.001 122.232 121.223 0.014 0.000 2.490 199 L HA 0.125 4.469 4.340 0.006 0.000 0.274 199 L C 1.326 178.190 176.870 -0.009 0.000 1.201 199 L CA 0.968 55.787 54.840 -0.036 0.000 0.869 199 L CB 0.379 42.385 42.059 -0.088 0.000 1.123 199 L HN 0.222 nan 8.230 nan 0.000 0.484 200 D N 2.103 122.487 120.400 -0.027 0.000 2.379 200 D HA 0.224 4.868 4.640 0.006 0.000 0.218 200 D C 0.003 176.323 176.300 0.033 0.000 1.006 200 D CA 0.704 54.712 54.000 0.013 0.000 0.893 200 D CB 1.108 41.919 40.800 0.018 0.000 1.019 200 D HN 0.279 nan 8.370 nan 0.000 0.503 201 I N -0.755 119.806 120.570 -0.014 0.000 2.897 201 I HA 0.273 4.447 4.170 0.006 0.000 0.299 201 I C -1.968 174.108 176.117 -0.067 0.000 1.527 201 I CA -0.658 60.674 61.300 0.053 0.000 0.979 201 I CB 1.971 40.012 38.000 0.069 0.000 1.360 201 I HN -0.351 nan 8.210 nan 0.000 0.495 202 F N 3.383 123.364 119.950 0.052 0.000 2.492 202 F HA 0.865 5.396 4.527 0.006 0.000 0.327 202 F C 0.741 176.565 175.800 0.039 0.000 1.079 202 F CA -0.183 57.846 58.000 0.049 0.000 0.967 202 F CB 2.192 41.217 39.000 0.042 0.000 1.169 202 F HN 0.483 nan 8.300 nan 0.000 0.472 203 G N 1.516 110.427 108.800 0.184 0.000 2.642 203 G HA2 0.620 4.584 3.960 0.006 0.000 0.293 203 G HA3 0.620 4.584 3.960 0.006 0.000 0.293 203 G C -3.246 171.645 174.900 -0.015 0.000 1.341 203 G CA -2.104 43.026 45.100 0.049 0.000 0.916 203 G HN 0.227 nan 8.290 nan 0.000 0.474 204 P HA 0.200 nan 4.420 nan 0.000 0.263 204 P C 0.631 177.817 177.300 -0.190 0.000 1.195 204 P CA 0.550 63.420 63.100 -0.384 0.000 0.762 204 P CB 1.252 32.209 31.700 -1.239 0.000 0.799 205 G N 1.778 110.682 108.800 0.173 0.000 3.040 205 G HA2 0.040 4.004 3.960 0.006 0.000 0.214 205 G HA3 0.040 4.004 3.960 0.006 0.000 0.214 205 G C -0.119 175.045 174.900 0.440 0.000 1.093 205 G CA 0.122 45.397 45.100 0.292 0.000 0.931 205 G HN 0.415 nan 8.290 nan 0.000 0.632 206 T N 2.246 117.101 114.554 0.500 0.000 2.767 206 T HA 0.438 4.792 4.350 0.006 0.000 0.284 206 T C -0.703 174.293 174.700 0.492 0.000 0.973 206 T CA -0.109 62.273 62.100 0.469 0.000 0.996 206 T CB 1.362 70.425 68.868 0.325 0.000 0.927 206 T HN 0.169 nan 8.240 nan 0.000 0.456 207 D N 2.031 122.635 120.400 0.341 0.000 2.828 207 D HA -0.127 4.517 4.640 0.006 0.000 0.241 207 D C -0.546 175.974 176.300 0.366 0.000 1.142 207 D CA 0.468 54.647 54.000 0.298 0.000 0.755 207 D CB -0.771 40.176 40.800 0.245 0.000 1.014 207 D HN 0.330 nan 8.370 nan 0.000 0.420 208 I N 1.274 121.996 120.570 0.253 0.000 2.312 208 I HA 0.215 4.388 4.170 0.006 0.000 0.290 208 I C 0.744 176.966 176.117 0.174 0.000 1.008 208 I CA -0.877 60.530 61.300 0.178 0.000 1.226 208 I CB 1.024 39.148 38.000 0.207 0.000 1.371 208 I HN 0.078 nan 8.210 nan 0.000 0.468 209 L N 6.739 127.998 121.223 0.061 0.000 2.319 209 L HA 0.469 4.812 4.340 0.006 0.000 0.280 209 L C 0.222 176.894 176.870 -0.330 0.000 1.099 209 L CA 1.052 55.857 54.840 -0.059 0.000 0.828 209 L CB 0.923 42.968 42.059 -0.025 0.000 1.150 209 L HN 0.726 nan 8.230 nan 0.000 0.442 210 S N 1.652 116.989 115.700 -0.605 0.000 2.790 210 S HA 0.639 5.113 4.470 0.006 0.000 0.292 210 S C -0.761 173.359 174.600 -0.800 0.000 1.197 210 S CA -0.080 57.547 58.200 -0.955 0.000 0.851 210 S CB 0.947 63.431 63.200 -1.193 0.000 1.217 210 S HN 0.864 nan 8.310 nan 0.000 0.526 211 T N 0.449 114.630 114.554 -0.621 0.000 2.900 211 T HA 0.423 4.777 4.350 0.006 0.000 0.307 211 T C -0.464 174.275 174.700 0.064 0.000 1.065 211 T CA -0.287 61.579 62.100 -0.389 0.000 1.105 211 T CB 0.422 68.865 68.868 -0.708 0.000 0.979 211 T HN 0.547 nan 8.240 nan 0.000 0.544 212 W N 2.448 123.732 121.300 -0.026 0.000 3.047 212 W HA 0.493 5.156 4.660 0.006 0.000 0.341 212 W C -0.458 176.158 176.519 0.161 0.000 1.225 212 W CA -1.685 55.710 57.345 0.084 0.000 1.150 212 W CB 1.625 31.125 29.460 0.068 0.000 1.470 212 W HN 0.932 nan 8.180 nan 0.000 0.578 213 I N 0.839 121.252 120.570 -0.263 0.000 2.938 213 I HA 0.467 4.641 4.170 0.006 0.000 0.285 213 I C 1.140 177.315 176.117 0.096 0.000 1.182 213 I CA 1.097 62.341 61.300 -0.093 0.000 1.388 213 I CB 0.112 37.965 38.000 -0.245 0.000 1.390 213 I HN 0.758 nan 8.210 nan 0.000 0.600 214 G N 2.464 111.296 108.800 0.053 0.000 2.160 214 G HA2 -0.037 3.927 3.960 0.006 0.000 0.251 214 G HA3 -0.037 3.927 3.960 0.006 0.000 0.251 214 G C 0.940 175.836 174.900 -0.006 0.000 1.008 214 G CA 0.289 45.414 45.100 0.041 0.000 0.724 214 G HN 2.267 nan 8.290 nan 0.000 0.514 215 G N -1.514 107.234 108.800 -0.087 0.000 2.249 215 G HA2 0.112 4.076 3.960 0.006 0.000 0.273 215 G HA3 0.112 4.076 3.960 0.006 0.000 0.273 215 G C 0.752 175.533 174.900 -0.198 0.000 1.036 215 G CA 1.559 46.390 45.100 -0.449 0.000 0.824 215 G HN 2.415 nan 8.290 nan 0.000 0.504 216 S N -1.361 114.428 115.700 0.150 0.000 2.776 216 S HA 0.936 5.410 4.470 0.006 0.000 0.306 216 S C 0.018 174.788 174.600 0.283 0.000 1.114 216 S CA 0.421 58.743 58.200 0.203 0.000 0.973 216 S CB 2.434 65.747 63.200 0.189 0.000 1.250 216 S HN 1.640 nan 8.310 nan 0.000 0.549 217 T N -1.713 112.918 114.554 0.128 0.000 2.903 217 T HA 0.847 5.201 4.350 0.006 0.000 0.299 217 T C -0.838 173.823 174.700 -0.065 0.000 1.093 217 T CA -1.047 61.043 62.100 -0.016 0.000 1.002 217 T CB 1.679 70.441 68.868 -0.177 0.000 1.127 217 T HN 1.212 nan 8.240 nan 0.000 0.488 218 R N -0.454 119.984 120.500 -0.103 0.000 2.712 218 R HA 0.729 5.073 4.340 0.006 0.000 0.272 218 R C -1.601 174.661 176.300 -0.063 0.000 1.032 218 R CA -0.925 55.064 56.100 -0.185 0.000 0.874 218 R CB 1.299 31.311 30.300 -0.479 0.000 1.256 218 R HN 0.594 nan 8.270 nan 0.000 0.468 219 S N 1.490 117.138 115.700 -0.088 0.000 2.429 219 S HA 0.655 5.129 4.470 0.006 0.000 0.302 219 S C -0.027 174.519 174.600 -0.090 0.000 1.115 219 S CA -0.782 57.419 58.200 0.001 0.000 1.095 219 S CB 0.105 63.317 63.200 0.020 0.000 0.987 219 S HN 0.493 nan 8.310 nan 0.000 0.474 220 I N 1.081 121.591 120.570 -0.099 0.000 3.174 220 I HA 0.777 4.951 4.170 0.006 0.000 0.313 220 I C -0.698 175.386 176.117 -0.056 0.000 1.155 220 I CA -0.882 60.312 61.300 -0.176 0.000 0.977 220 I CB 2.194 39.980 38.000 -0.358 0.000 1.248 220 I HN 0.397 nan 8.210 nan 0.000 0.453 221 S N 0.564 116.224 115.700 -0.066 0.000 2.542 221 S HA 0.991 5.465 4.470 0.006 0.000 0.293 221 S C -0.260 174.208 174.600 -0.221 0.000 1.089 221 S CA -0.329 57.868 58.200 -0.004 0.000 0.961 221 S CB 1.744 64.999 63.200 0.091 0.000 1.062 221 S HN 1.330 nan 8.310 nan 0.000 0.483 222 G N 0.368 109.099 108.800 -0.115 0.000 2.339 222 G HA2 0.278 4.242 3.960 0.006 0.000 0.302 222 G HA3 0.278 4.242 3.960 0.006 0.000 0.302 222 G C 0.334 175.366 174.900 0.220 0.000 1.425 222 G CA -0.029 44.918 45.100 -0.256 0.000 0.899 222 G HN 0.721 nan 8.290 nan 0.000 0.619 223 T N -1.841 112.873 114.554 0.266 0.000 2.962 223 T HA -0.022 4.332 4.350 0.006 0.000 0.270 223 T C 2.319 177.105 174.700 0.143 0.000 1.088 223 T CA 2.261 64.496 62.100 0.225 0.000 1.127 223 T CB -0.114 68.851 68.868 0.162 0.000 0.883 223 T HN 0.503 nan 8.240 nan 0.000 0.493 224 S N 1.197 116.972 115.700 0.125 0.000 2.400 224 S HA -0.015 4.459 4.470 0.006 0.000 0.232 224 S C 1.768 176.423 174.600 0.092 0.000 1.025 224 S CA 1.399 59.676 58.200 0.128 0.000 0.993 224 S CB -0.396 62.939 63.200 0.226 0.000 0.808 224 S HN 0.403 nan 8.310 nan 0.000 0.478 225 M N 0.429 120.104 119.600 0.124 0.000 2.435 225 M HA 0.279 4.763 4.480 0.006 0.000 0.265 225 M C 2.088 178.540 176.300 0.254 0.000 1.104 225 M CA 0.666 56.069 55.300 0.171 0.000 1.140 225 M CB -0.610 32.110 32.600 0.200 0.000 1.372 225 M HN 0.269 nan 8.290 nan 0.000 0.456 226 A N -0.644 122.304 122.820 0.213 0.000 1.929 226 A HA -0.092 4.232 4.320 0.006 0.000 0.216 226 A C 2.240 179.928 177.584 0.175 0.000 1.176 226 A CA 1.974 54.125 52.037 0.189 0.000 0.628 226 A CB -1.152 17.927 19.000 0.131 0.000 0.816 226 A HN 0.422 nan 8.150 nan 0.000 0.444 227 T N 1.086 115.714 114.554 0.124 0.000 2.635 227 T HA -0.109 4.245 4.350 0.006 0.000 0.267 227 T C -0.247 174.499 174.700 0.077 0.000 1.040 227 T CA 1.877 64.030 62.100 0.087 0.000 1.156 227 T CB -1.215 67.698 68.868 0.074 0.000 0.863 227 T HN 0.491 nan 8.240 nan 0.000 0.430 228 P HA -0.090 nan 4.420 nan 0.000 0.220 228 P C 0.796 178.056 177.300 -0.065 0.000 1.148 228 P CA 1.365 64.453 63.100 -0.020 0.000 0.803 228 P CB -0.167 31.490 31.700 -0.073 0.000 0.782 229 H N -0.465 118.579 119.070 -0.042 0.000 2.321 229 H HA -0.082 4.478 4.556 0.006 0.000 0.300 229 H C 2.044 177.356 175.328 -0.027 0.000 1.087 229 H CA 1.541 57.546 56.048 -0.072 0.000 1.319 229 H CB -0.839 28.866 29.762 -0.095 0.000 1.379 229 H HN -0.117 nan 8.280 nan 0.000 0.501 230 V N 0.433 120.428 119.914 0.135 0.000 2.358 230 V HA -0.227 3.897 4.120 0.006 0.000 0.246 230 V C 2.546 178.691 176.094 0.086 0.000 1.047 230 V CA 1.504 63.867 62.300 0.104 0.000 1.035 230 V CB -0.936 30.942 31.823 0.091 0.000 0.658 230 V HN 0.578 nan 8.190 nan 0.000 0.452 231 A N 0.668 123.528 122.820 0.066 0.000 1.883 231 A HA -0.129 4.195 4.320 0.006 0.000 0.217 231 A C 2.430 180.046 177.584 0.052 0.000 1.186 231 A CA 2.100 54.172 52.037 0.058 0.000 0.624 231 A CB -1.321 17.708 19.000 0.047 0.000 0.822 231 A HN 0.522 nan 8.150 nan 0.000 0.444 232 G N -0.279 108.534 108.800 0.021 0.000 2.418 232 G HA2 -0.164 3.799 3.960 0.006 0.000 0.217 232 G HA3 -0.164 3.799 3.960 0.006 0.000 0.217 232 G C 1.497 176.443 174.900 0.076 0.000 1.158 232 G CA 1.233 46.341 45.100 0.013 0.000 0.771 232 G HN 0.509 nan 8.290 nan 0.000 0.545 233 L N 1.453 122.725 121.223 0.082 0.000 2.042 233 L HA 0.094 4.438 4.340 0.006 0.000 0.210 233 L C 3.070 180.069 176.870 0.215 0.000 1.076 233 L CA 2.191 57.120 54.840 0.148 0.000 0.749 233 L CB -0.785 41.353 42.059 0.131 0.000 0.893 233 L HN 0.246 nan 8.230 nan 0.000 0.432 234 A N -0.387 122.525 122.820 0.153 0.000 1.883 234 A HA -0.172 4.152 4.320 0.006 0.000 0.217 234 A C 2.478 180.131 177.584 0.114 0.000 1.186 234 A CA 2.176 54.292 52.037 0.132 0.000 0.624 234 A CB -1.321 17.740 19.000 0.102 0.000 0.822 234 A HN 0.600 nan 8.150 nan 0.000 0.444 235 A N -1.508 121.377 122.820 0.109 0.000 1.908 235 A HA -0.149 4.175 4.320 0.006 0.000 0.218 235 A C 2.163 179.812 177.584 0.109 0.000 1.181 235 A CA 1.784 53.873 52.037 0.086 0.000 0.627 235 A CB -0.909 18.131 19.000 0.066 0.000 0.818 235 A HN 0.818 nan 8.150 nan 0.000 0.445 236 Y N 0.464 120.782 120.300 0.031 0.000 2.128 236 Y HA -0.185 4.368 4.550 0.005 0.000 0.284 236 Y C 1.915 177.840 175.900 0.042 0.000 1.154 236 Y CA 2.063 60.190 58.100 0.045 0.000 1.149 236 Y CB -0.272 38.230 38.460 0.071 0.000 0.976 236 Y HN 0.213 nan 8.280 nan 0.000 0.505 237 L N -0.656 120.622 121.223 0.093 0.000 2.156 237 L HA -0.202 4.142 4.340 0.006 0.000 0.208 237 L C 2.438 179.234 176.870 -0.124 0.000 1.095 237 L CA 1.250 56.067 54.840 -0.039 0.000 0.770 237 L CB -0.417 41.694 42.059 0.087 0.000 0.914 237 L HN 0.332 nan 8.230 nan 0.000 0.439 238 M N -1.060 118.500 119.600 -0.067 0.000 2.175 238 M HA -0.156 4.328 4.480 0.006 0.000 0.264 238 M C 2.263 178.512 176.300 -0.084 0.000 1.063 238 M CA 1.702 56.958 55.300 -0.073 0.000 1.119 238 M CB -0.507 32.078 32.600 -0.025 0.000 1.377 238 M HN 0.125 nan 8.290 nan 0.000 0.415 239 T N 1.068 115.570 114.554 -0.088 0.000 2.788 239 T HA -0.082 4.272 4.350 0.006 0.000 0.268 239 T C 1.684 176.306 174.700 -0.131 0.000 1.044 239 T CA 1.082 63.125 62.100 -0.095 0.000 1.139 239 T CB -0.266 68.551 68.868 -0.084 0.000 0.867 239 T HN 0.328 nan 8.240 nan 0.000 0.454 240 L N 0.230 121.332 121.223 -0.201 0.000 2.465 240 L HA 0.148 4.492 4.340 0.006 0.000 0.224 240 L C 1.973 178.762 176.870 -0.134 0.000 1.145 240 L CA 0.576 55.302 54.840 -0.189 0.000 0.834 240 L CB -0.517 41.384 42.059 -0.263 0.000 0.944 240 L HN 0.514 nan 8.230 nan 0.000 0.451 241 G N -0.343 108.379 108.800 -0.130 0.000 2.143 241 G HA2 -0.271 3.693 3.960 0.006 0.000 0.248 241 G HA3 -0.271 3.693 3.960 0.006 0.000 0.248 241 G C 1.029 175.840 174.900 -0.148 0.000 0.991 241 G CA 0.287 45.319 45.100 -0.113 0.000 0.689 241 G HN 0.233 nan 8.290 nan 0.000 0.522 242 K N -0.632 119.639 120.400 -0.215 0.000 2.228 242 K HA 0.106 4.430 4.320 0.006 0.000 0.202 242 K C 1.169 177.444 176.600 -0.541 0.000 1.051 242 K CA 1.437 57.518 56.287 -0.344 0.000 0.960 242 K CB 0.199 32.469 32.500 -0.383 0.000 0.743 242 K HN 0.514 nan 8.250 nan 0.000 0.458 243 T N -0.335 113.971 114.554 -0.414 0.000 2.739 243 T HA 0.250 4.604 4.350 0.006 0.000 0.303 243 T C -1.267 173.341 174.700 -0.153 0.000 1.389 243 T CA -0.635 61.264 62.100 -0.335 0.000 1.001 243 T CB 1.771 70.367 68.868 -0.453 0.000 1.436 243 T HN 0.216 nan 8.240 nan 0.000 0.500 244 T N -0.485 114.018 114.554 -0.084 0.000 2.927 244 T HA 0.747 5.101 4.350 0.006 0.000 0.286 244 T C 1.637 176.330 174.700 -0.011 0.000 1.040 244 T CA -0.048 62.029 62.100 -0.039 0.000 1.010 244 T CB 1.069 69.922 68.868 -0.024 0.000 1.177 244 T HN 0.793 nan 8.240 nan 0.000 0.546 245 A N 0.650 123.472 122.820 0.003 0.000 1.908 245 A HA 0.142 4.466 4.320 0.006 0.000 0.218 245 A C 2.566 180.163 177.584 0.022 0.000 1.181 245 A CA 2.146 54.194 52.037 0.019 0.000 0.627 245 A CB -1.583 17.429 19.000 0.020 0.000 0.818 245 A HN 1.311 nan 8.150 nan 0.000 0.445 246 A N -0.240 122.589 122.820 0.016 0.000 1.933 246 A HA -0.016 4.308 4.320 0.006 0.000 0.218 246 A C 2.212 179.816 177.584 0.032 0.000 1.175 246 A CA 2.191 54.239 52.037 0.020 0.000 0.628 246 A CB -0.531 18.477 19.000 0.014 0.000 0.814 246 A HN 1.101 nan 8.150 nan 0.000 0.444 247 S N -1.958 113.764 115.700 0.037 0.000 2.629 247 S HA 0.552 5.026 4.470 0.006 0.000 0.236 247 S C 1.577 176.236 174.600 0.099 0.000 1.010 247 S CA 0.611 58.848 58.200 0.062 0.000 0.981 247 S CB 0.210 63.446 63.200 0.060 0.000 0.919 247 S HN 0.704 nan 8.310 nan 0.000 0.514 248 A N 1.151 124.020 122.820 0.081 0.000 1.908 248 A HA -0.104 4.220 4.320 0.006 0.000 0.218 248 A C 2.384 180.064 177.584 0.160 0.000 1.181 248 A CA 1.513 53.620 52.037 0.116 0.000 0.627 248 A CB -1.498 17.550 19.000 0.079 0.000 0.818 248 A HN 0.705 nan 8.150 nan 0.000 0.445 249 c N -0.741 117.928 118.600 0.114 0.000 2.432 249 c HA -0.086 4.488 4.570 0.006 0.000 0.277 249 c C 2.823 176.978 174.090 0.109 0.000 1.249 249 c CA 1.456 57.846 56.329 0.102 0.000 1.725 249 c CB -1.202 41.350 42.510 0.071 0.000 2.028 249 c HN 0.663 nan 8.230 nan 0.000 0.477 250 R N -1.215 119.350 120.500 0.108 0.000 2.081 250 R HA -0.166 4.178 4.340 0.006 0.000 0.235 250 R C 2.283 178.656 176.300 0.121 0.000 1.131 250 R CA 2.188 58.347 56.100 0.099 0.000 0.960 250 R CB -0.924 29.431 30.300 0.091 0.000 0.856 250 R HN 0.757 nan 8.270 nan 0.000 0.436 251 Y N 1.109 121.438 120.300 0.049 0.000 2.181 251 Y HA -0.188 4.365 4.550 0.006 0.000 0.288 251 Y C 2.048 177.989 175.900 0.068 0.000 1.146 251 Y CA 1.817 59.949 58.100 0.053 0.000 1.164 251 Y CB -0.202 38.287 38.460 0.048 0.000 0.982 251 Y HN 0.024 nan 8.280 nan 0.000 0.515 252 I N -0.072 120.608 120.570 0.183 0.000 2.226 252 I HA -0.344 3.830 4.170 0.006 0.000 0.245 252 I C 2.667 178.811 176.117 0.044 0.000 1.100 252 I CA 1.255 62.626 61.300 0.117 0.000 1.374 252 I CB -0.720 37.379 38.000 0.165 0.000 1.057 252 I HN 0.338 nan 8.210 nan 0.000 0.413 253 A N 0.331 123.181 122.820 0.051 0.000 1.902 253 A HA -0.246 4.078 4.320 0.006 0.000 0.217 253 A C 1.958 179.545 177.584 0.005 0.000 1.181 253 A CA 2.074 54.137 52.037 0.043 0.000 0.623 253 A CB -0.595 18.435 19.000 0.050 0.000 0.818 253 A HN 0.336 nan 8.150 nan 0.000 0.443 254 D N -0.571 119.803 120.400 -0.045 0.000 2.178 254 D HA -0.091 4.553 4.640 0.006 0.000 0.201 254 D C 1.856 178.089 176.300 -0.112 0.000 0.980 254 D CA 1.939 55.890 54.000 -0.081 0.000 0.842 254 D CB -0.265 40.464 40.800 -0.119 0.000 0.948 254 D HN 0.623 nan 8.370 nan 0.000 0.472 255 T N -2.552 111.898 114.554 -0.173 0.000 3.092 255 T HA 0.565 4.919 4.350 0.006 0.000 0.258 255 T C 0.671 175.416 174.700 0.075 0.000 1.031 255 T CA -0.317 61.707 62.100 -0.126 0.000 0.925 255 T CB 0.335 68.997 68.868 -0.344 0.000 1.036 255 T HN 0.053 nan 8.240 nan 0.000 0.544 256 A N 1.726 124.595 122.820 0.081 0.000 2.346 256 A HA 0.457 4.781 4.320 0.006 0.000 0.252 256 A C 0.186 177.846 177.584 0.127 0.000 1.089 256 A CA -0.636 51.492 52.037 0.151 0.000 0.797 256 A CB -0.236 18.829 19.000 0.110 0.000 1.047 256 A HN 0.598 nan 8.150 nan 0.000 0.494 257 N N 0.523 119.271 118.700 0.079 0.000 2.468 257 N HA 0.250 4.994 4.740 0.006 0.000 0.265 257 N C -0.701 174.805 175.510 -0.007 0.000 1.199 257 N CA 0.400 53.423 53.050 -0.046 0.000 0.928 257 N CB 0.454 38.858 38.487 -0.137 0.000 1.059 257 N HN 0.493 nan 8.380 nan 0.000 0.467 258 K N 1.205 121.595 120.400 -0.017 0.000 2.244 258 K HA 0.406 4.730 4.320 0.006 0.000 0.260 258 K C 0.699 177.286 176.600 -0.023 0.000 0.951 258 K CA -0.752 55.531 56.287 -0.007 0.000 0.826 258 K CB 1.849 34.350 32.500 0.002 0.000 1.108 258 K HN 0.683 nan 8.250 nan 0.000 0.433 259 G N 2.365 111.149 108.800 -0.027 0.000 2.162 259 G HA2 -0.259 3.705 3.960 0.006 0.000 0.260 259 G HA3 -0.259 3.705 3.960 0.006 0.000 0.260 259 G C 0.349 175.221 174.900 -0.047 0.000 0.976 259 G CA 0.385 45.464 45.100 -0.035 0.000 0.655 259 G HN 0.713 nan 8.290 nan 0.000 0.533 260 D N -0.044 120.323 120.400 -0.054 0.000 2.234 260 D HA 0.117 4.761 4.640 0.006 0.000 0.205 260 D C 1.711 177.968 176.300 -0.072 0.000 0.962 260 D CA 0.485 54.451 54.000 -0.057 0.000 0.855 260 D CB 0.095 40.863 40.800 -0.054 0.000 0.951 260 D HN 0.541 nan 8.370 nan 0.000 0.500 261 L N 0.739 121.897 121.223 -0.108 0.000 2.375 261 L HA 0.246 4.590 4.340 0.006 0.000 0.271 261 L C 0.850 177.636 176.870 -0.139 0.000 1.107 261 L CA -0.499 54.248 54.840 -0.156 0.000 0.806 261 L CB 1.356 43.238 42.059 -0.296 0.000 1.146 261 L HN -0.103 nan 8.230 nan 0.000 0.447 262 S N 0.228 115.851 115.700 -0.128 0.000 2.718 262 S HA 0.406 4.880 4.470 0.006 0.000 0.300 262 S C 0.066 174.591 174.600 -0.126 0.000 1.117 262 S CA -0.717 57.420 58.200 -0.105 0.000 1.002 262 S CB 1.396 64.551 63.200 -0.075 0.000 1.092 262 S HN 0.822 nan 8.310 nan 0.000 0.542 263 N N -0.506 118.133 118.700 -0.102 0.000 2.747 263 N HA -0.114 4.630 4.740 0.006 0.000 0.249 263 N C -0.957 174.474 175.510 -0.131 0.000 1.107 263 N CA 0.378 53.366 53.050 -0.104 0.000 0.707 263 N CB -1.174 37.256 38.487 -0.095 0.000 1.054 263 N HN 0.513 nan 8.380 nan 0.000 0.555 264 I N 1.175 121.665 120.570 -0.134 0.000 2.315 264 I HA 0.309 4.483 4.170 0.006 0.000 0.291 264 I C -1.652 174.413 176.117 -0.087 0.000 1.006 264 I CA -1.815 59.406 61.300 -0.131 0.000 1.265 264 I CB 0.280 38.184 38.000 -0.160 0.000 1.387 264 I HN -0.142 nan 8.210 nan 0.000 0.475 265 P HA 0.155 nan 4.420 nan 0.000 0.274 265 P C -0.329 176.984 177.300 0.022 0.000 1.231 265 P CA -0.375 62.665 63.100 -0.100 0.000 0.790 265 P CB 0.468 31.979 31.700 -0.315 0.000 0.951 266 F N 1.610 121.533 119.950 -0.045 0.000 2.608 266 F HA 0.279 4.810 4.527 0.007 0.000 0.380 266 F C 1.577 177.393 175.800 0.027 0.000 1.083 266 F CA 2.071 60.067 58.000 -0.006 0.000 1.266 266 F CB -0.030 38.966 39.000 -0.007 0.000 1.076 266 F HN 0.666 nan 8.300 nan 0.000 0.574 267 G N 2.765 111.232 108.800 -0.555 0.000 2.195 267 G HA2 -0.225 3.739 3.960 0.006 0.000 0.224 267 G HA3 -0.225 3.739 3.960 0.006 0.000 0.224 267 G C 0.172 175.013 174.900 -0.098 0.000 0.990 267 G CA 0.037 44.964 45.100 -0.287 0.000 0.639 267 G HN 0.817 nan 8.290 nan 0.000 0.514 268 T N 1.719 116.247 114.554 -0.043 0.000 2.829 268 T HA 0.582 4.936 4.350 0.006 0.000 0.282 268 T C 0.734 175.468 174.700 0.057 0.000 0.990 268 T CA 0.129 62.278 62.100 0.082 0.000 1.028 268 T CB 2.179 71.167 68.868 0.199 0.000 0.951 268 T HN 1.373 nan 8.240 nan 0.000 0.460 269 V N 2.121 122.105 119.914 0.116 0.000 2.763 269 V HA 0.222 4.346 4.120 0.006 0.000 0.306 269 V C 0.377 176.552 176.094 0.136 0.000 1.059 269 V CA -0.437 61.926 62.300 0.105 0.000 1.138 269 V CB 0.036 31.931 31.823 0.121 0.000 0.940 269 V HN 0.950 nan 8.190 nan 0.000 0.489 270 N N 4.085 122.810 118.700 0.041 0.000 3.091 270 N HA 0.589 5.333 4.740 0.006 0.000 0.255 270 N C -1.121 174.401 175.510 0.021 0.000 1.204 270 N CA -0.451 52.587 53.050 -0.020 0.000 0.990 270 N CB 0.117 38.571 38.487 -0.056 0.000 1.260 270 N HN 0.786 nan 8.380 nan 0.000 0.502 271 L N 2.432 123.718 121.223 0.104 0.000 2.470 271 L HA 0.508 4.852 4.340 0.006 0.000 0.268 271 L C -1.371 175.610 176.870 0.186 0.000 0.964 271 L CA -0.963 53.951 54.840 0.124 0.000 0.839 271 L CB 1.970 44.108 42.059 0.131 0.000 1.276 271 L HN 0.237 nan 8.230 nan 0.000 0.403 272 L N 3.032 124.332 121.223 0.129 0.000 2.356 272 L HA 0.787 5.131 4.340 0.006 0.000 0.277 272 L C 0.235 177.201 176.870 0.159 0.000 0.996 272 L CA -0.200 54.730 54.840 0.149 0.000 0.822 272 L CB 1.748 43.859 42.059 0.087 0.000 1.256 272 L HN 0.699 nan 8.230 nan 0.000 0.413 273 A N 4.245 127.165 122.820 0.166 0.000 2.567 273 A HA 0.273 4.597 4.320 0.006 0.000 0.240 273 A C -1.203 176.529 177.584 0.248 0.000 1.053 273 A CA 0.586 52.728 52.037 0.176 0.000 0.755 273 A CB -0.480 18.602 19.000 0.137 0.000 0.978 273 A HN 0.752 nan 8.150 nan 0.000 0.507 274 Y N 2.984 123.341 120.300 0.094 0.000 2.441 274 Y HA 0.374 4.927 4.550 0.005 0.000 0.334 274 Y C 0.425 176.413 175.900 0.146 0.000 1.061 274 Y CA -1.594 56.571 58.100 0.108 0.000 1.032 274 Y CB 1.353 39.866 38.460 0.088 0.000 1.266 274 Y HN 0.719 nan 8.280 nan 0.000 0.441 275 N N 3.082 121.662 118.700 -0.200 0.000 2.467 275 N HA -0.063 4.681 4.740 0.006 0.000 0.184 275 N C -0.457 174.894 175.510 -0.265 0.000 1.106 275 N CA 1.027 54.009 53.050 -0.113 0.000 0.892 275 N CB -0.301 38.194 38.487 0.013 0.000 0.969 275 N HN 0.771 nan 8.380 nan 0.000 0.454 276 N N -0.428 117.657 118.700 -1.024 0.000 2.721 276 N HA -0.281 4.463 4.740 0.006 0.000 0.249 276 N C -1.207 174.220 175.510 -0.139 0.000 1.072 276 N CA 0.456 53.112 53.050 -0.658 0.000 0.710 276 N CB -1.695 36.631 38.487 -0.267 0.000 0.993 276 N HN 0.566 nan 8.380 nan 0.000 0.547 277 Y N 1.360 121.575 120.300 -0.141 0.000 2.442 277 Y HA 0.111 4.662 4.550 0.003 0.000 0.330 277 Y C 0.323 176.217 175.900 -0.011 0.000 1.129 277 Y CA 0.422 58.525 58.100 0.005 0.000 1.365 277 Y CB 0.657 39.161 38.460 0.074 0.000 1.233 277 Y HN 0.033 nan 8.280 nan 0.000 0.529 278 Q N 5.592 124.992 119.800 -0.667 0.000 2.275 278 Q HA 0.462 4.806 4.340 0.006 0.000 0.266 278 Q C -0.455 175.065 176.000 -0.800 0.000 1.002 278 Q CA -0.648 54.817 55.803 -0.564 0.000 0.761 278 Q CB 1.934 30.520 28.738 -0.254 0.000 1.255 278 Q HN 0.946 nan 8.270 nan 0.000 0.446 279 A N 0.000 122.414 122.820 -0.677 0.000 2.254 279 A HA 0.000 4.324 4.320 0.006 0.000 0.244 279 A CA 0.000 51.808 52.037 -0.381 0.000 0.836 279 A CB 0.000 18.946 19.000 -0.090 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486