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 2wui_1_A DATA FIRST_RESID 9 DATA SEQUENCE SQKTRDGILD AAERVFLEKG VGTTAMADLA DAAGVSRGAV YGHYKNKIEV DATA SEQUENCE CLAMCDRAFG QIEVPDENAR VPALDILLRA GMGFLRQCCE PGSVQRVLEI DATA SEQUENCE LYLKCERSDE NEPLLRRREL LEKQGQRFGL RQIRRAVERG ELPARLDVEL DATA SEQUENCE ASIYLQSLWD GICGTLAWTE RLRDDPWNRA ERMFRAGLDS LRSSPYLLLA DATA SEQUENCE D 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.644 174.600 0.074 0.000 1.055 9 S CA 0.000 58.238 58.200 0.064 0.000 1.107 9 S CB 0.000 63.246 63.200 0.077 0.000 0.593 10 Q N 3.185 123.031 119.800 0.078 0.000 2.541 10 Q HA 0.024 4.367 4.340 0.004 0.000 0.215 10 Q C 1.332 177.303 176.000 -0.047 0.000 0.977 10 Q CA 1.925 57.745 55.803 0.030 0.000 0.934 10 Q CB -0.556 28.218 28.738 0.060 0.000 0.988 10 Q HN 0.843 nan 8.270 nan 0.000 0.521 11 K N 0.679 121.064 120.400 -0.024 0.000 2.155 11 K HA -0.055 4.267 4.320 0.004 0.000 0.203 11 K C 1.837 178.406 176.600 -0.052 0.000 1.052 11 K CA 1.851 58.120 56.287 -0.029 0.000 0.948 11 K CB -1.334 31.160 32.500 -0.011 0.000 0.728 11 K HN 0.234 nan 8.250 nan 0.000 0.448 12 T N -1.299 113.215 114.554 -0.067 0.000 2.881 12 T HA -0.072 4.280 4.350 0.004 0.000 0.270 12 T C 1.856 176.461 174.700 -0.160 0.000 1.068 12 T CA 0.804 62.853 62.100 -0.085 0.000 1.131 12 T CB -0.303 68.532 68.868 -0.055 0.000 0.871 12 T HN 0.234 nan 8.240 nan 0.000 0.479 13 R N 1.133 121.465 120.500 -0.279 0.000 2.113 13 R HA -0.167 4.176 4.340 0.004 0.000 0.244 13 R C 2.491 178.746 176.300 -0.074 0.000 1.142 13 R CA 1.960 57.897 56.100 -0.272 0.000 0.953 13 R CB -0.583 29.569 30.300 -0.247 0.000 0.860 13 R HN 0.495 nan 8.270 nan 0.000 0.438 14 D N -0.373 119.996 120.400 -0.052 0.000 2.104 14 D HA -0.125 4.518 4.640 0.004 0.000 0.194 14 D C 1.891 178.183 176.300 -0.013 0.000 0.994 14 D CA 1.666 55.655 54.000 -0.018 0.000 0.830 14 D CB -0.375 40.416 40.800 -0.015 0.000 0.959 14 D HN 0.325 nan 8.370 nan 0.000 0.452 15 G N 1.671 110.457 108.800 -0.025 0.000 2.503 15 G HA2 -0.253 3.710 3.960 0.004 0.000 0.221 15 G HA3 -0.253 3.710 3.960 0.004 0.000 0.221 15 G C 1.806 176.701 174.900 -0.007 0.000 1.131 15 G CA 1.463 46.553 45.100 -0.016 0.000 0.756 15 G HN 0.487 nan 8.290 nan 0.000 0.572 16 I N -1.075 119.496 120.570 0.002 0.000 2.584 16 I HA 0.081 4.253 4.170 0.004 0.000 0.255 16 I C 2.466 178.595 176.117 0.019 0.000 1.145 16 I CA 0.629 61.943 61.300 0.022 0.000 1.462 16 I CB -1.151 36.898 38.000 0.081 0.000 1.102 16 I HN 0.072 nan 8.210 nan 0.000 0.433 17 L N 2.238 123.478 121.223 0.029 0.000 1.988 17 L HA -0.192 4.150 4.340 0.004 0.000 0.207 17 L C 2.598 179.481 176.870 0.022 0.000 1.071 17 L CA 2.417 57.270 54.840 0.022 0.000 0.744 17 L CB -1.260 40.806 42.059 0.012 0.000 0.893 17 L HN 0.343 nan 8.230 nan 0.000 0.433 18 D N 0.591 120.998 120.400 0.011 0.000 2.182 18 D HA -0.179 4.464 4.640 0.004 0.000 0.201 18 D C 1.983 178.286 176.300 0.005 0.000 0.986 18 D CA 1.343 55.349 54.000 0.010 0.000 0.847 18 D CB -0.310 40.492 40.800 0.004 0.000 0.942 18 D HN 0.223 nan 8.370 nan 0.000 0.467 19 A N 1.093 123.910 122.820 -0.005 0.000 1.877 19 A HA 0.073 4.395 4.320 0.004 0.000 0.216 19 A C 2.457 180.012 177.584 -0.047 0.000 1.186 19 A CA 2.571 54.593 52.037 -0.026 0.000 0.620 19 A CB -1.044 17.938 19.000 -0.031 0.000 0.822 19 A HN 0.373 nan 8.150 nan 0.000 0.443 20 A N -0.052 122.749 122.820 -0.032 0.000 1.873 20 A HA -0.148 4.174 4.320 0.004 0.000 0.215 20 A C 1.848 179.487 177.584 0.092 0.000 1.186 20 A CA 1.546 53.551 52.037 -0.053 0.000 0.616 20 A CB -0.664 18.403 19.000 0.111 0.000 0.823 20 A HN 0.635 nan 8.150 nan 0.000 0.442 21 E N -0.078 120.198 120.200 0.127 0.000 2.108 21 E HA -0.274 4.079 4.350 0.004 0.000 0.203 21 E C 2.265 178.927 176.600 0.105 0.000 1.022 21 E CA 1.587 58.069 56.400 0.136 0.000 0.823 21 E CB -0.333 29.408 29.700 0.068 0.000 0.744 21 E HN 0.529 nan 8.360 nan 0.000 0.456 22 R N 0.591 121.115 120.500 0.041 0.000 2.073 22 R HA -0.103 4.239 4.340 0.004 0.000 0.234 22 R C 2.609 178.903 176.300 -0.009 0.000 1.134 22 R CA 1.491 57.601 56.100 0.016 0.000 0.952 22 R CB -0.813 29.485 30.300 -0.004 0.000 0.850 22 R HN 0.137 nan 8.270 nan 0.000 0.433 23 V N 0.870 120.732 119.914 -0.087 0.000 2.255 23 V HA -0.236 3.886 4.120 0.004 0.000 0.247 23 V C 2.232 178.241 176.094 -0.143 0.000 1.051 23 V CA 1.819 64.011 62.300 -0.180 0.000 1.018 23 V CB -0.788 30.814 31.823 -0.368 0.000 0.641 23 V HN 0.044 nan 8.190 nan 0.000 0.445 24 F N -0.375 119.567 119.950 -0.013 0.000 2.171 24 F HA -0.080 4.446 4.527 -0.001 0.000 0.300 24 F C 2.207 178.007 175.800 -0.000 0.000 1.090 24 F CA 1.146 59.141 58.000 -0.010 0.000 1.293 24 F CB -0.664 38.326 39.000 -0.017 0.000 1.013 24 F HN 0.016 nan 8.300 nan 0.000 0.486 25 L N -0.145 121.186 121.223 0.181 0.000 2.005 25 L HA -0.219 4.124 4.340 0.004 0.000 0.207 25 L C 2.549 179.460 176.870 0.067 0.000 1.072 25 L CA 1.626 56.531 54.840 0.108 0.000 0.744 25 L CB -0.453 41.654 42.059 0.081 0.000 0.895 25 L HN 0.183 nan 8.230 nan 0.000 0.433 26 E N 0.353 120.576 120.200 0.040 0.000 2.065 26 E HA -0.233 4.120 4.350 0.004 0.000 0.201 26 E C 0.195 176.805 176.600 0.018 0.000 1.016 26 E CA 1.436 57.847 56.400 0.017 0.000 0.818 26 E CB 0.243 29.939 29.700 -0.007 0.000 0.749 26 E HN 0.218 nan 8.360 nan 0.000 0.453 27 K N -0.597 119.815 120.400 0.020 0.000 2.259 27 K HA 0.423 4.746 4.320 0.004 0.000 0.249 27 K C -0.262 176.387 176.600 0.081 0.000 0.942 27 K CA -0.107 56.200 56.287 0.033 0.000 0.816 27 K CB 1.940 34.447 32.500 0.011 0.000 1.155 27 K HN 0.228 nan 8.250 nan 0.000 0.428 28 G N -0.034 108.815 108.800 0.082 0.000 2.855 28 G HA2 -0.070 3.893 3.960 0.004 0.000 0.248 28 G HA3 -0.070 3.893 3.960 0.004 0.000 0.248 28 G C 0.857 175.871 174.900 0.191 0.000 1.243 28 G CA 0.078 45.246 45.100 0.113 0.000 0.881 28 G HN 0.470 nan 8.290 nan 0.000 0.598 29 V N 0.734 120.765 119.914 0.196 0.000 2.591 29 V HA 0.100 4.222 4.120 0.004 0.000 0.249 29 V C 2.423 178.624 176.094 0.178 0.000 1.053 29 V CA 2.560 65.023 62.300 0.273 0.000 1.068 29 V CB -0.683 31.145 31.823 0.009 0.000 0.689 29 V HN 0.824 nan 8.190 nan 0.000 0.462 30 G N -0.234 108.624 108.800 0.097 0.000 2.422 30 G HA2 -0.157 3.806 3.960 0.004 0.000 0.218 30 G HA3 -0.157 3.806 3.960 0.004 0.000 0.218 30 G C 1.513 176.451 174.900 0.063 0.000 1.140 30 G CA 1.381 46.521 45.100 0.067 0.000 0.775 30 G HN 0.533 nan 8.290 nan 0.000 0.545 31 T N -0.228 114.364 114.554 0.064 0.000 3.051 31 T HA 0.105 4.458 4.350 0.004 0.000 0.255 31 T C 1.425 176.145 174.700 0.033 0.000 1.085 31 T CA 0.775 62.900 62.100 0.042 0.000 1.109 31 T CB 0.089 68.977 68.868 0.032 0.000 0.921 31 T HN 0.314 nan 8.240 nan 0.000 0.488 32 T N 1.765 116.348 114.554 0.048 0.000 2.919 32 T HA 0.586 4.938 4.350 0.004 0.000 0.302 32 T C -0.242 174.454 174.700 -0.007 0.000 1.031 32 T CA -0.413 61.678 62.100 -0.015 0.000 1.127 32 T CB 0.482 69.285 68.868 -0.108 0.000 0.952 32 T HN 0.291 nan 8.240 nan 0.000 0.540 33 A N 4.265 127.061 122.820 -0.039 0.000 2.435 33 A HA 0.701 5.023 4.320 0.004 0.000 0.296 33 A C 0.862 178.423 177.584 -0.038 0.000 1.147 33 A CA -0.898 51.132 52.037 -0.013 0.000 0.775 33 A CB 1.325 20.327 19.000 0.003 0.000 1.340 33 A HN 0.929 nan 8.150 nan 0.000 0.427 34 M N 0.488 120.084 119.600 -0.006 0.000 2.288 34 M HA 0.106 4.589 4.480 0.004 0.000 0.266 34 M C 1.820 178.135 176.300 0.025 0.000 1.072 34 M CA 2.185 57.468 55.300 -0.027 0.000 1.132 34 M CB -0.457 32.105 32.600 -0.064 0.000 1.386 34 M HN 0.857 nan 8.290 nan 0.000 0.432 35 A N 0.440 123.298 122.820 0.063 0.000 1.845 35 A HA -0.114 4.209 4.320 0.004 0.000 0.215 35 A C 2.032 179.623 177.584 0.012 0.000 1.195 35 A CA 2.504 54.577 52.037 0.061 0.000 0.616 35 A CB -1.948 17.085 19.000 0.055 0.000 0.832 35 A HN 0.599 nan 8.150 nan 0.000 0.443 36 D N -0.639 119.751 120.400 -0.016 0.000 2.254 36 D HA -0.141 4.502 4.640 0.004 0.000 0.201 36 D C 1.762 178.015 176.300 -0.078 0.000 0.998 36 D CA 1.845 55.816 54.000 -0.048 0.000 0.885 36 D CB -0.465 40.294 40.800 -0.067 0.000 0.915 36 D HN 0.234 nan 8.370 nan 0.000 0.460 37 L N 0.377 121.543 121.223 -0.094 0.000 1.988 37 L HA 0.188 4.531 4.340 0.004 0.000 0.207 37 L C 3.311 180.153 176.870 -0.047 0.000 1.071 37 L CA 1.850 56.623 54.840 -0.111 0.000 0.744 37 L CB -1.076 40.907 42.059 -0.126 0.000 0.893 37 L HN 0.353 nan 8.230 nan 0.000 0.433 38 A N -0.341 122.476 122.820 -0.005 0.000 1.958 38 A HA -0.311 4.012 4.320 0.004 0.000 0.221 38 A C 2.103 179.690 177.584 0.006 0.000 1.178 38 A CA 2.485 54.534 52.037 0.020 0.000 0.642 38 A CB -1.607 17.425 19.000 0.054 0.000 0.816 38 A HN 0.549 nan 8.150 nan 0.000 0.453 39 D N -0.436 119.960 120.400 -0.005 0.000 2.095 39 D HA 0.036 4.679 4.640 0.004 0.000 0.192 39 D C 2.336 178.626 176.300 -0.017 0.000 0.990 39 D CA 2.727 56.721 54.000 -0.010 0.000 0.836 39 D CB -1.024 39.767 40.800 -0.015 0.000 0.979 39 D HN 0.853 nan 8.370 nan 0.000 0.447 40 A N 0.222 123.023 122.820 -0.032 0.000 1.978 40 A HA 0.263 4.586 4.320 0.004 0.000 0.220 40 A C 2.675 180.244 177.584 -0.025 0.000 1.170 40 A CA 2.734 54.751 52.037 -0.033 0.000 0.636 40 A CB -0.675 18.293 19.000 -0.053 0.000 0.810 40 A HN 1.042 nan 8.150 nan 0.000 0.448 41 A N -2.208 120.598 122.820 -0.022 0.000 1.968 41 A HA 0.349 4.672 4.320 0.004 0.000 0.217 41 A C 2.152 179.733 177.584 -0.004 0.000 1.169 41 A CA 1.582 53.612 52.037 -0.012 0.000 0.638 41 A CB -0.778 18.219 19.000 -0.005 0.000 0.812 41 A HN 1.885 nan 8.150 nan 0.000 0.446 42 G N -2.300 106.499 108.800 -0.001 0.000 2.194 42 G HA2 -0.181 3.782 3.960 0.004 0.000 0.236 42 G HA3 -0.181 3.782 3.960 0.004 0.000 0.236 42 G C 0.433 175.340 174.900 0.011 0.000 0.987 42 G CA 0.320 45.422 45.100 0.003 0.000 0.635 42 G HN 0.911 nan 8.290 nan 0.000 0.520 43 V N 1.477 121.402 119.914 0.017 0.000 3.403 43 V HA 0.714 4.837 4.120 0.004 0.000 0.305 43 V C 1.214 177.331 176.094 0.037 0.000 1.060 43 V CA 0.422 62.739 62.300 0.030 0.000 1.053 43 V CB 1.676 33.522 31.823 0.039 0.000 1.198 43 V HN 0.947 nan 8.190 nan 0.000 0.447 44 S N 2.229 117.957 115.700 0.047 0.000 2.586 44 S HA 0.392 4.865 4.470 0.004 0.000 0.274 44 S C 0.848 175.496 174.600 0.080 0.000 1.281 44 S CA -0.641 57.588 58.200 0.049 0.000 1.035 44 S CB 0.967 64.190 63.200 0.038 0.000 0.962 44 S HN 0.609 nan 8.310 nan 0.000 0.512 45 R N 1.376 121.925 120.500 0.082 0.000 2.139 45 R HA -0.108 4.234 4.340 0.004 0.000 0.243 45 R C 2.337 178.761 176.300 0.207 0.000 1.145 45 R CA 1.470 57.656 56.100 0.143 0.000 0.976 45 R CB -0.959 29.404 30.300 0.104 0.000 0.866 45 R HN 0.864 nan 8.270 nan 0.000 0.449 46 G N 0.757 109.619 108.800 0.103 0.000 2.402 46 G HA2 -0.211 3.752 3.960 0.004 0.000 0.216 46 G HA3 -0.211 3.752 3.960 0.004 0.000 0.216 46 G C 1.565 176.551 174.900 0.143 0.000 1.162 46 G CA 0.675 45.827 45.100 0.087 0.000 0.777 46 G HN 0.391 nan 8.290 nan 0.000 0.539 47 A N 0.670 123.561 122.820 0.119 0.000 1.849 47 A HA -0.076 4.246 4.320 0.004 0.000 0.217 47 A C 2.660 180.364 177.584 0.201 0.000 1.202 47 A CA 2.799 54.916 52.037 0.135 0.000 0.629 47 A CB -1.061 18.009 19.000 0.116 0.000 0.834 47 A HN 0.535 nan 8.150 nan 0.000 0.447 48 V N -1.818 118.209 119.914 0.189 0.000 2.250 48 V HA -0.381 3.741 4.120 0.004 0.000 0.250 48 V C 2.363 178.574 176.094 0.193 0.000 1.060 48 V CA 2.422 64.836 62.300 0.189 0.000 1.030 48 V CB -1.583 30.326 31.823 0.144 0.000 0.643 48 V HN 0.590 nan 8.190 nan 0.000 0.445 49 Y N 1.916 122.276 120.300 0.101 0.000 2.207 49 Y HA -0.128 4.423 4.550 0.003 0.000 0.287 49 Y C 2.653 178.572 175.900 0.032 0.000 1.156 49 Y CA 1.830 59.978 58.100 0.080 0.000 1.182 49 Y CB -1.023 37.465 38.460 0.047 0.000 0.979 49 Y HN 0.284 nan 8.280 nan 0.000 0.521 50 G N -0.849 108.036 108.800 0.140 0.000 2.491 50 G HA2 -0.291 3.671 3.960 0.004 0.000 0.218 50 G HA3 -0.291 3.671 3.960 0.004 0.000 0.218 50 G C 1.421 176.214 174.900 -0.178 0.000 1.180 50 G CA 1.472 46.545 45.100 -0.045 0.000 0.774 50 G HN 0.448 nan 8.290 nan 0.000 0.562 51 H N -1.423 117.525 119.070 -0.203 0.000 2.502 51 H HA 0.130 4.688 4.556 0.004 0.000 0.283 51 H C -0.061 174.886 175.328 -0.636 0.000 1.015 51 H CA 0.854 56.592 56.048 -0.516 0.000 1.298 51 H CB 0.311 29.576 29.762 -0.828 0.000 1.411 51 H HN 0.337 nan 8.280 nan 0.000 0.556 52 Y N -1.753 118.602 120.300 0.091 0.000 2.562 52 Y HA 0.353 4.906 4.550 0.005 0.000 0.345 52 Y C 0.952 176.828 175.900 -0.040 0.000 1.045 52 Y CA -0.731 57.379 58.100 0.016 0.000 1.028 52 Y CB 1.210 39.663 38.460 -0.011 0.000 1.297 52 Y HN -0.182 nan 8.280 nan 0.000 0.463 53 K N 1.267 121.752 120.400 0.141 0.000 2.063 53 K HA 0.214 4.537 4.320 0.004 0.000 0.204 53 K C 0.059 176.635 176.600 -0.039 0.000 1.039 53 K CA 1.458 57.783 56.287 0.063 0.000 0.957 53 K CB -0.672 31.874 32.500 0.075 0.000 0.764 53 K HN 0.842 nan 8.250 nan 0.000 0.447 54 N N -0.588 118.094 118.700 -0.029 0.000 2.402 54 N HA 0.259 5.002 4.740 0.004 0.000 0.294 54 N C 0.434 175.898 175.510 -0.076 0.000 1.203 54 N CA -0.350 52.666 53.050 -0.058 0.000 0.838 54 N CB 1.889 40.369 38.487 -0.011 0.000 1.306 54 N HN 0.303 nan 8.380 nan 0.000 0.510 55 K N 0.240 120.606 120.400 -0.056 0.000 2.097 55 K HA -0.083 4.239 4.320 0.004 0.000 0.206 55 K C 1.159 177.775 176.600 0.028 0.000 1.049 55 K CA 1.190 57.482 56.287 0.008 0.000 0.933 55 K CB -0.130 32.412 32.500 0.070 0.000 0.717 55 K HN 0.404 nan 8.250 nan 0.000 0.442 56 I N 1.979 122.548 120.570 -0.002 0.000 2.208 56 I HA -0.219 3.954 4.170 0.004 0.000 0.245 56 I C 2.469 178.537 176.117 -0.082 0.000 1.097 56 I CA 1.581 62.858 61.300 -0.040 0.000 1.363 56 I CB -1.021 36.963 38.000 -0.028 0.000 1.051 56 I HN 0.386 nan 8.210 nan 0.000 0.413 57 E N 0.899 121.054 120.200 -0.075 0.000 2.031 57 E HA -0.174 4.179 4.350 0.004 0.000 0.193 57 E C 2.299 178.739 176.600 -0.267 0.000 0.994 57 E CA 1.148 57.487 56.400 -0.102 0.000 0.800 57 E CB -0.530 29.160 29.700 -0.018 0.000 0.752 57 E HN 0.164 nan 8.360 nan 0.000 0.447 58 V N -0.298 119.394 119.914 -0.371 0.000 2.546 58 V HA -0.302 3.820 4.120 0.004 0.000 0.254 58 V C 2.396 178.284 176.094 -0.344 0.000 1.076 58 V CA 1.970 63.874 62.300 -0.659 0.000 1.087 58 V CB -0.301 31.306 31.823 -0.361 0.000 0.674 58 V HN 0.612 nan 8.190 nan 0.000 0.470 59 C N -0.943 118.233 119.300 -0.205 0.000 2.522 59 C HA 0.022 4.484 4.460 0.004 0.000 0.280 59 C C 2.487 177.317 174.990 -0.266 0.000 1.303 59 C CA 0.719 59.575 59.018 -0.270 0.000 1.709 59 C CB -0.998 26.496 27.740 -0.411 0.000 2.071 59 C HN 0.580 nan 8.230 nan 0.000 0.492 60 L N 1.348 122.445 121.223 -0.209 0.000 2.043 60 L HA -0.168 4.175 4.340 0.004 0.000 0.212 60 L C 2.977 179.735 176.870 -0.186 0.000 1.075 60 L CA 1.922 56.661 54.840 -0.169 0.000 0.752 60 L CB -0.944 41.052 42.059 -0.105 0.000 0.891 60 L HN 0.451 nan 8.230 nan 0.000 0.432 61 A N 0.108 122.811 122.820 -0.196 0.000 1.902 61 A HA -0.279 4.044 4.320 0.004 0.000 0.217 61 A C 2.364 179.844 177.584 -0.172 0.000 1.181 61 A CA 2.015 53.954 52.037 -0.163 0.000 0.623 61 A CB -0.588 18.295 19.000 -0.194 0.000 0.818 61 A HN 0.533 nan 8.150 nan 0.000 0.443 62 M N -0.926 118.555 119.600 -0.198 0.000 2.213 62 M HA -0.169 4.314 4.480 0.004 0.000 0.263 62 M C 1.992 178.143 176.300 -0.249 0.000 1.062 62 M CA 2.162 57.365 55.300 -0.161 0.000 1.105 62 M CB -0.530 32.015 32.600 -0.093 0.000 1.385 62 M HN 0.368 nan 8.290 nan 0.000 0.417 63 C N 1.248 120.338 119.300 -0.351 0.000 2.450 63 C HA -0.075 4.387 4.460 0.004 0.000 0.279 63 C C 2.014 176.468 174.990 -0.893 0.000 1.335 63 C CA 0.902 59.532 59.018 -0.648 0.000 1.749 63 C CB -1.104 26.295 27.740 -0.569 0.000 1.963 63 C HN 0.630 nan 8.230 nan 0.000 0.501 64 D N 0.379 120.502 120.400 -0.461 0.000 2.085 64 D HA -0.105 4.537 4.640 0.004 0.000 0.199 64 D C 2.238 178.418 176.300 -0.200 0.000 0.981 64 D CA 0.843 54.670 54.000 -0.288 0.000 0.834 64 D CB -0.557 40.171 40.800 -0.120 0.000 0.992 64 D HN 0.365 nan 8.370 nan 0.000 0.457 65 R N 0.568 120.981 120.500 -0.146 0.000 2.159 65 R HA -0.236 4.106 4.340 0.004 0.000 0.252 65 R C 1.877 178.129 176.300 -0.080 0.000 1.144 65 R CA 1.958 58.009 56.100 -0.082 0.000 0.961 65 R CB -0.261 30.001 30.300 -0.063 0.000 0.877 65 R HN 0.179 nan 8.270 nan 0.000 0.444 66 A N -0.683 122.040 122.820 -0.162 0.000 2.119 66 A HA -0.015 4.308 4.320 0.004 0.000 0.216 66 A C 1.475 179.122 177.584 0.105 0.000 1.152 66 A CA 0.563 52.553 52.037 -0.078 0.000 0.708 66 A CB -0.173 18.760 19.000 -0.112 0.000 0.805 66 A HN 0.333 nan 8.150 nan 0.000 0.460 67 F N -0.287 119.649 119.950 -0.024 0.000 2.569 67 F HA 0.171 4.700 4.527 0.003 0.000 0.295 67 F C 2.410 178.180 175.800 -0.050 0.000 1.115 67 F CA -0.022 57.952 58.000 -0.043 0.000 1.450 67 F CB -1.222 37.745 39.000 -0.055 0.000 1.107 67 F HN 0.257 nan 8.300 nan 0.000 0.563 68 G N -0.571 108.304 108.800 0.126 0.000 2.559 68 G HA2 -0.167 3.795 3.960 0.004 0.000 0.216 68 G HA3 -0.167 3.795 3.960 0.004 0.000 0.216 68 G C 1.413 176.338 174.900 0.041 0.000 1.126 68 G CA 0.288 45.422 45.100 0.057 0.000 0.778 68 G HN 0.359 nan 8.290 nan 0.000 0.543 69 Q N -0.849 118.988 119.800 0.061 0.000 2.356 69 Q HA 0.218 4.561 4.340 0.004 0.000 0.205 69 Q C -0.027 176.000 176.000 0.045 0.000 0.901 69 Q CA -0.369 55.461 55.803 0.045 0.000 0.938 69 Q CB 0.694 29.461 28.738 0.048 0.000 1.081 69 Q HN 0.375 nan 8.270 nan 0.000 0.517 70 I N 3.107 123.705 120.570 0.047 0.000 2.452 70 I HA -0.080 4.093 4.170 0.004 0.000 0.287 70 I C 0.587 176.672 176.117 -0.053 0.000 1.079 70 I CA 0.039 61.337 61.300 -0.004 0.000 1.387 70 I CB 0.557 38.495 38.000 -0.103 0.000 1.404 70 I HN 0.106 nan 8.210 nan 0.000 0.522 71 E N 6.684 126.857 120.200 -0.045 0.000 2.417 71 E HA 0.087 4.439 4.350 0.004 0.000 0.261 71 E C -0.595 175.935 176.600 -0.117 0.000 1.000 71 E CA -0.481 55.883 56.400 -0.061 0.000 0.919 71 E CB 1.096 30.772 29.700 -0.041 0.000 0.955 71 E HN 0.382 nan 8.360 nan 0.000 0.455 72 V N 5.640 125.492 119.914 -0.103 0.000 2.385 72 V HA 0.316 4.438 4.120 0.004 0.000 0.269 72 V C -2.148 173.891 176.094 -0.091 0.000 1.043 72 V CA -1.750 60.472 62.300 -0.131 0.000 0.906 72 V CB 0.610 32.375 31.823 -0.097 0.000 0.995 72 V HN 0.784 nan 8.190 nan 0.000 0.467 73 P HA 0.279 nan 4.420 nan 0.000 0.274 73 P C -0.993 176.321 177.300 0.025 0.000 1.237 73 P CA -0.314 62.772 63.100 -0.024 0.000 0.793 73 P CB 0.466 32.175 31.700 0.016 0.000 0.977 74 D N 1.380 121.801 120.400 0.035 0.000 2.453 74 D HA -0.012 4.630 4.640 0.004 0.000 0.223 74 D C 0.925 177.259 176.300 0.055 0.000 1.183 74 D CA -0.058 53.964 54.000 0.036 0.000 0.933 74 D CB 0.211 41.023 40.800 0.020 0.000 1.038 74 D HN 0.169 nan 8.370 nan 0.000 0.513 75 E N 2.343 122.587 120.200 0.074 0.000 2.219 75 E HA -0.191 4.161 4.350 0.004 0.000 0.198 75 E C 0.017 176.631 176.600 0.023 0.000 0.998 75 E CA 0.918 57.357 56.400 0.065 0.000 0.818 75 E CB 0.005 29.742 29.700 0.063 0.000 0.741 75 E HN 0.566 nan 8.360 nan 0.000 0.477 76 N N -0.002 118.709 118.700 0.019 0.000 2.990 76 N HA 0.328 5.070 4.740 0.004 0.000 0.288 76 N C -1.079 174.436 175.510 0.008 0.000 1.624 76 N CA -0.327 52.728 53.050 0.008 0.000 0.961 76 N CB 1.198 39.688 38.487 0.005 0.000 1.259 76 N HN -0.028 nan 8.380 nan 0.000 0.489 77 A N 0.844 123.670 122.820 0.010 0.000 2.374 77 A HA 0.514 4.837 4.320 0.004 0.000 0.317 77 A C 0.028 177.615 177.584 0.006 0.000 1.094 77 A CA -0.829 51.213 52.037 0.009 0.000 0.765 77 A CB 0.973 19.981 19.000 0.013 0.000 1.268 77 A HN 0.312 nan 8.150 nan 0.000 0.438 78 R N 1.341 121.844 120.500 0.005 0.000 3.641 78 R HA 0.254 4.596 4.340 0.004 0.000 0.189 78 R C -0.019 176.284 176.300 0.005 0.000 1.706 78 R CA 0.338 56.440 56.100 0.003 0.000 1.311 78 R CB -1.625 28.676 30.300 0.003 0.000 1.330 78 R HN 0.820 nan 8.270 nan 0.000 0.727 79 V N -1.989 117.928 119.914 0.005 0.000 3.165 79 V HA 0.699 4.821 4.120 0.004 0.000 0.309 79 V C -2.707 173.389 176.094 0.004 0.000 1.267 79 V CA -2.791 59.513 62.300 0.007 0.000 1.067 79 V CB 2.162 33.992 31.823 0.012 0.000 1.082 79 V HN 0.091 nan 8.190 nan 0.000 0.451 80 P HA 0.420 nan 4.420 nan 0.000 0.271 80 P C 0.636 177.935 177.300 -0.002 0.000 1.218 80 P CA 0.402 63.503 63.100 0.002 0.000 0.780 80 P CB 1.060 32.765 31.700 0.008 0.000 0.901 81 A N 2.589 125.400 122.820 -0.015 0.000 1.972 81 A HA -0.120 4.203 4.320 0.004 0.000 0.219 81 A C 1.776 179.343 177.584 -0.027 0.000 1.169 81 A CA 1.352 53.369 52.037 -0.033 0.000 0.635 81 A CB -1.080 17.886 19.000 -0.056 0.000 0.810 81 A HN 0.453 nan 8.150 nan 0.000 0.446 82 L N -0.070 121.148 121.223 -0.008 0.000 2.291 82 L HA -0.095 4.248 4.340 0.004 0.000 0.214 82 L C 1.541 178.426 176.870 0.025 0.000 1.120 82 L CA 1.598 56.444 54.840 0.010 0.000 0.799 82 L CB -1.511 40.563 42.059 0.026 0.000 0.925 82 L HN 0.310 nan 8.230 nan 0.000 0.446 83 D N -0.162 120.251 120.400 0.022 0.000 2.144 83 D HA -0.105 4.538 4.640 0.004 0.000 0.200 83 D C 2.348 178.670 176.300 0.036 0.000 0.978 83 D CA 0.883 54.900 54.000 0.029 0.000 0.833 83 D CB 0.154 40.969 40.800 0.024 0.000 0.961 83 D HN 0.252 nan 8.370 nan 0.000 0.470 84 I N 0.065 120.657 120.570 0.037 0.000 2.202 84 I HA -0.200 3.973 4.170 0.004 0.000 0.242 84 I C 2.216 178.407 176.117 0.123 0.000 1.091 84 I CA 0.373 61.716 61.300 0.072 0.000 1.368 84 I CB -0.169 37.868 38.000 0.062 0.000 1.058 84 I HN 0.028 nan 8.210 nan 0.000 0.410 85 L N 0.801 122.065 121.223 0.067 0.000 1.971 85 L HA -0.254 4.088 4.340 0.004 0.000 0.215 85 L C 2.306 179.237 176.870 0.102 0.000 1.072 85 L CA 1.897 56.793 54.840 0.093 0.000 0.758 85 L CB -0.784 41.277 42.059 0.004 0.000 0.889 85 L HN 0.208 nan 8.230 nan 0.000 0.433 86 L N -0.559 120.692 121.223 0.048 0.000 1.994 86 L HA -0.266 4.077 4.340 0.004 0.000 0.208 86 L C 2.878 179.736 176.870 -0.020 0.000 1.071 86 L CA 1.974 56.809 54.840 -0.007 0.000 0.745 86 L CB -0.450 41.621 42.059 0.020 0.000 0.892 86 L HN 0.454 nan 8.230 nan 0.000 0.431 87 R N 0.075 120.586 120.500 0.018 0.000 2.094 87 R HA -0.250 4.093 4.340 0.004 0.000 0.239 87 R C 2.168 178.470 176.300 0.003 0.000 1.137 87 R CA 1.966 58.071 56.100 0.009 0.000 0.943 87 R CB -0.545 29.767 30.300 0.021 0.000 0.850 87 R HN 0.478 nan 8.270 nan 0.000 0.433 88 A N 0.451 123.290 122.820 0.032 0.000 1.873 88 A HA -0.128 4.194 4.320 0.004 0.000 0.218 88 A C 2.512 180.118 177.584 0.036 0.000 1.193 88 A CA 1.965 53.995 52.037 -0.011 0.000 0.629 88 A CB -1.597 17.354 19.000 -0.081 0.000 0.826 88 A HN 0.653 nan 8.150 nan 0.000 0.447 89 G N -1.634 107.193 108.800 0.045 0.000 2.462 89 G HA2 -0.203 3.759 3.960 0.004 0.000 0.220 89 G HA3 -0.203 3.759 3.960 0.004 0.000 0.220 89 G C 1.476 176.407 174.900 0.051 0.000 1.121 89 G CA 1.327 46.490 45.100 0.105 0.000 0.758 89 G HN 0.367 nan 8.290 nan 0.000 0.559 90 M N 0.485 120.030 119.600 -0.090 0.000 2.357 90 M HA 0.136 4.618 4.480 0.004 0.000 0.266 90 M C 2.764 179.023 176.300 -0.068 0.000 1.095 90 M CA 1.089 56.324 55.300 -0.109 0.000 1.156 90 M CB -1.023 31.519 32.600 -0.095 0.000 1.365 90 M HN 0.254 nan 8.290 nan 0.000 0.447 91 G N 0.009 108.793 108.800 -0.026 0.000 2.484 91 G HA2 -0.275 3.687 3.960 0.004 0.000 0.215 91 G HA3 -0.275 3.687 3.960 0.004 0.000 0.215 91 G C 1.365 176.289 174.900 0.041 0.000 1.219 91 G CA 0.564 45.652 45.100 -0.021 0.000 0.791 91 G HN 0.343 nan 8.290 nan 0.000 0.550 92 F N 1.477 121.393 119.950 -0.056 0.000 2.091 92 F HA -0.084 4.446 4.527 0.004 0.000 0.299 92 F C 2.368 178.237 175.800 0.115 0.000 1.103 92 F CA 1.550 59.549 58.000 -0.003 0.000 1.228 92 F CB -0.644 38.330 39.000 -0.044 0.000 0.984 92 F HN 0.116 nan 8.300 nan 0.000 0.477 93 L N 0.168 121.384 121.223 -0.011 0.000 2.042 93 L HA -0.282 4.061 4.340 0.004 0.000 0.210 93 L C 2.705 179.387 176.870 -0.314 0.000 1.076 93 L CA 1.986 56.698 54.840 -0.213 0.000 0.749 93 L CB -0.511 41.398 42.059 -0.249 0.000 0.893 93 L HN 0.201 nan 8.230 nan 0.000 0.432 94 R N 0.026 120.350 120.500 -0.294 0.000 2.113 94 R HA -0.268 4.075 4.340 0.004 0.000 0.244 94 R C 2.210 178.344 176.300 -0.277 0.000 1.142 94 R CA 2.286 58.141 56.100 -0.408 0.000 0.953 94 R CB -0.484 29.594 30.300 -0.370 0.000 0.860 94 R HN 0.498 nan 8.270 nan 0.000 0.438 95 Q N -1.019 118.678 119.800 -0.172 0.000 2.224 95 Q HA -0.097 4.245 4.340 0.004 0.000 0.203 95 Q C 2.079 178.020 176.000 -0.098 0.000 0.970 95 Q CA 1.369 57.123 55.803 -0.081 0.000 0.865 95 Q CB 0.067 28.835 28.738 0.050 0.000 0.922 95 Q HN 0.463 nan 8.270 nan 0.000 0.445 96 C N -1.154 118.018 119.300 -0.214 0.000 2.468 96 C HA -0.026 4.436 4.460 0.004 0.000 0.277 96 C C 1.787 176.711 174.990 -0.110 0.000 1.400 96 C CA 0.114 59.017 59.018 -0.192 0.000 1.770 96 C CB -0.373 27.178 27.740 -0.315 0.000 1.905 96 C HN 0.603 nan 8.230 nan 0.000 0.519 97 C N -0.883 118.350 119.300 -0.112 0.000 3.657 97 C HA 0.434 4.896 4.460 0.004 0.000 0.291 97 C C 0.897 175.892 174.990 0.008 0.000 1.572 97 C CA -0.130 58.872 59.018 -0.028 0.000 1.818 97 C CB -1.740 26.005 27.740 0.009 0.000 2.903 97 C HN 0.622 nan 8.230 nan 0.000 0.632 98 E N 2.067 122.237 120.200 -0.051 0.000 2.504 98 E HA 0.644 4.997 4.350 0.004 0.000 0.253 98 E C -2.758 173.842 176.600 0.001 0.000 1.151 98 E CA -1.064 55.322 56.400 -0.023 0.000 0.972 98 E CB -0.025 29.630 29.700 -0.074 0.000 1.247 98 E HN 0.231 nan 8.360 nan 0.000 0.519 99 P HA 0.297 nan 4.420 nan 0.000 0.298 99 P C 0.185 177.496 177.300 0.018 0.000 1.802 99 P CA 0.129 63.242 63.100 0.022 0.000 1.331 99 P CB 0.817 32.532 31.700 0.025 0.000 1.699 100 G N 0.722 109.529 108.800 0.013 0.000 2.494 100 G HA2 0.244 4.207 3.960 0.004 0.000 0.270 100 G HA3 0.244 4.207 3.960 0.004 0.000 0.270 100 G C 1.273 176.187 174.900 0.023 0.000 1.423 100 G CA 0.246 45.355 45.100 0.015 0.000 1.055 100 G HN 0.146 nan 8.290 nan 0.000 0.536 101 S N -1.415 114.299 115.700 0.023 0.000 2.355 101 S HA -0.180 4.293 4.470 0.004 0.000 0.222 101 S C 2.483 177.106 174.600 0.038 0.000 1.031 101 S CA 1.840 60.055 58.200 0.025 0.000 0.993 101 S CB -0.664 62.545 63.200 0.014 0.000 0.859 101 S HN 0.942 nan 8.310 nan 0.000 0.453 102 V N 2.664 122.612 119.914 0.056 0.000 2.278 102 V HA -0.312 3.811 4.120 0.004 0.000 0.251 102 V C 2.801 178.946 176.094 0.084 0.000 1.062 102 V CA 3.088 65.448 62.300 0.100 0.000 1.038 102 V CB -1.251 30.652 31.823 0.133 0.000 0.646 102 V HN 0.861 nan 8.190 nan 0.000 0.447 103 Q N 0.318 120.147 119.800 0.048 0.000 2.079 103 Q HA -0.200 4.142 4.340 0.004 0.000 0.200 103 Q C 2.163 178.188 176.000 0.041 0.000 0.974 103 Q CA 2.241 58.063 55.803 0.030 0.000 0.840 103 Q CB -0.630 28.117 28.738 0.014 0.000 0.898 103 Q HN 0.621 nan 8.270 nan 0.000 0.430 104 R N 0.074 120.601 120.500 0.044 0.000 2.127 104 R HA -0.157 4.185 4.340 0.004 0.000 0.228 104 R C 2.319 178.652 176.300 0.054 0.000 1.125 104 R CA 2.190 58.320 56.100 0.050 0.000 0.904 104 R CB -1.043 29.284 30.300 0.046 0.000 0.831 104 R HN 0.220 nan 8.270 nan 0.000 0.431 105 V N 1.138 121.080 119.914 0.046 0.000 2.236 105 V HA -0.362 3.761 4.120 0.004 0.000 0.255 105 V C 2.278 178.411 176.094 0.066 0.000 1.068 105 V CA 2.045 64.367 62.300 0.036 0.000 1.044 105 V CB -0.685 31.147 31.823 0.014 0.000 0.653 105 V HN 0.287 nan 8.190 nan 0.000 0.448 106 L N -0.331 120.937 121.223 0.075 0.000 2.043 106 L HA -0.213 4.130 4.340 0.004 0.000 0.212 106 L C 2.467 179.343 176.870 0.010 0.000 1.075 106 L CA 2.317 57.157 54.840 0.002 0.000 0.752 106 L CB -1.596 40.416 42.059 -0.078 0.000 0.891 106 L HN 0.574 nan 8.230 nan 0.000 0.432 107 E N -0.301 119.929 120.200 0.049 0.000 2.077 107 E HA -0.225 4.128 4.350 0.004 0.000 0.193 107 E C 2.292 178.959 176.600 0.112 0.000 0.989 107 E CA 0.860 57.317 56.400 0.094 0.000 0.800 107 E CB 0.103 29.855 29.700 0.088 0.000 0.746 107 E HN 0.215 nan 8.360 nan 0.000 0.452 108 I N 1.410 122.032 120.570 0.088 0.000 2.118 108 I HA -0.319 3.853 4.170 0.004 0.000 0.241 108 I C 2.445 178.616 176.117 0.089 0.000 1.070 108 I CA 1.357 62.702 61.300 0.075 0.000 1.327 108 I CB -1.139 36.879 38.000 0.031 0.000 1.034 108 I HN 0.354 nan 8.210 nan 0.000 0.405 109 L N -1.504 119.795 121.223 0.126 0.000 2.093 109 L HA -0.263 4.080 4.340 0.004 0.000 0.208 109 L C 2.522 179.594 176.870 0.338 0.000 1.085 109 L CA 1.573 56.535 54.840 0.203 0.000 0.755 109 L CB -0.408 41.822 42.059 0.285 0.000 0.904 109 L HN 0.219 nan 8.230 nan 0.000 0.435 110 Y N -1.003 119.340 120.300 0.072 0.000 2.343 110 Y HA -0.010 4.542 4.550 0.003 0.000 0.294 110 Y C 2.239 178.183 175.900 0.075 0.000 1.122 110 Y CA 1.079 59.230 58.100 0.084 0.000 1.173 110 Y CB -0.566 37.965 38.460 0.119 0.000 1.077 110 Y HN 0.003 nan 8.280 nan 0.000 0.542 111 L N -0.266 121.097 121.223 0.232 0.000 2.265 111 L HA 0.334 4.676 4.340 0.004 0.000 0.195 111 L C 1.887 178.806 176.870 0.081 0.000 1.083 111 L CA 1.545 56.465 54.840 0.133 0.000 0.798 111 L CB -1.691 40.435 42.059 0.112 0.000 0.989 111 L HN 0.093 nan 8.230 nan 0.000 0.472 112 K N -0.835 119.615 120.400 0.083 0.000 2.745 112 K HA 0.484 4.806 4.320 0.004 0.000 0.223 112 K C 0.201 176.834 176.600 0.054 0.000 1.057 112 K CA 0.410 56.736 56.287 0.065 0.000 1.217 112 K CB -0.890 31.657 32.500 0.078 0.000 0.993 112 K HN 0.937 nan 8.250 nan 0.000 0.478 113 C N 1.210 120.536 119.300 0.044 0.000 2.407 113 C HA 0.686 5.149 4.460 0.004 0.000 0.328 113 C C 0.353 175.351 174.990 0.012 0.000 1.137 113 C CA -0.136 58.893 59.018 0.018 0.000 1.390 113 C CB 0.227 27.971 27.740 0.007 0.000 1.989 113 C HN 0.803 nan 8.230 nan 0.000 0.432 114 E N 3.503 123.710 120.200 0.011 0.000 2.409 114 E HA 0.256 4.609 4.350 0.004 0.000 0.257 114 E C 0.681 177.280 176.600 -0.002 0.000 1.150 114 E CA -0.224 56.180 56.400 0.007 0.000 0.942 114 E CB 0.380 30.087 29.700 0.012 0.000 0.979 114 E HN 0.835 nan 8.360 nan 0.000 0.447 115 R N 0.721 121.219 120.500 -0.004 0.000 2.449 115 R HA 0.095 4.438 4.340 0.004 0.000 0.262 115 R C 0.961 177.258 176.300 -0.005 0.000 1.006 115 R CA 0.567 56.662 56.100 -0.009 0.000 1.104 115 R CB -0.388 29.905 30.300 -0.012 0.000 1.206 115 R HN 0.721 nan 8.270 nan 0.000 0.538 116 S N 0.065 115.765 115.700 -0.001 0.000 2.572 116 S HA -0.073 4.399 4.470 0.004 0.000 0.262 116 S C 0.651 175.250 174.600 -0.000 0.000 1.375 116 S CA -0.077 58.124 58.200 0.002 0.000 0.996 116 S CB 0.741 63.944 63.200 0.005 0.000 0.892 116 S HN 0.102 nan 8.310 nan 0.000 0.562 117 D N 0.122 120.523 120.400 0.002 0.000 2.312 117 D HA 0.029 4.672 4.640 0.004 0.000 0.211 117 D C 1.680 177.981 176.300 0.001 0.000 0.964 117 D CA 0.905 54.906 54.000 0.001 0.000 0.877 117 D CB -0.242 40.560 40.800 0.003 0.000 0.924 117 D HN 0.769 nan 8.370 nan 0.000 0.515 118 E N 0.399 120.600 120.200 0.003 0.000 2.072 118 E HA -0.077 4.275 4.350 0.004 0.000 0.190 118 E C 0.633 177.230 176.600 -0.005 0.000 0.982 118 E CA 0.502 56.903 56.400 0.003 0.000 0.803 118 E CB 0.172 29.877 29.700 0.008 0.000 0.755 118 E HN 0.107 nan 8.360 nan 0.000 0.453 119 N N 1.442 120.138 118.700 -0.008 0.000 2.485 119 N HA -0.086 4.657 4.740 0.004 0.000 0.199 119 N C 0.968 176.469 175.510 -0.016 0.000 1.236 119 N CA 0.276 53.315 53.050 -0.019 0.000 0.852 119 N CB 0.098 38.573 38.487 -0.019 0.000 1.018 119 N HN 0.231 nan 8.380 nan 0.000 0.457 120 E N 1.778 121.972 120.200 -0.010 0.000 2.058 120 E HA -0.103 4.249 4.350 0.004 0.000 0.194 120 E C -0.879 175.717 176.600 -0.007 0.000 0.997 120 E CA 1.478 57.873 56.400 -0.007 0.000 0.801 120 E CB -0.807 28.891 29.700 -0.004 0.000 0.746 120 E HN 0.227 nan 8.360 nan 0.000 0.450 121 P HA -0.127 nan 4.420 nan 0.000 0.218 121 P C 1.057 178.352 177.300 -0.008 0.000 1.149 121 P CA 0.810 63.905 63.100 -0.008 0.000 0.817 121 P CB 0.067 31.758 31.700 -0.016 0.000 0.785 122 L N -1.079 120.131 121.223 -0.021 0.000 2.023 122 L HA -0.073 4.269 4.340 0.004 0.000 0.205 122 L C 2.425 179.303 176.870 0.013 0.000 1.073 122 L CA 1.462 56.291 54.840 -0.019 0.000 0.745 122 L CB -1.909 40.120 42.059 -0.049 0.000 0.900 122 L HN -0.001 nan 8.230 nan 0.000 0.435 123 L N -0.672 120.552 121.223 0.002 0.000 1.990 123 L HA -0.270 4.072 4.340 0.004 0.000 0.213 123 L C 2.987 179.865 176.870 0.014 0.000 1.072 123 L CA 1.365 56.205 54.840 0.001 0.000 0.755 123 L CB -0.219 41.833 42.059 -0.012 0.000 0.889 123 L HN 0.276 nan 8.230 nan 0.000 0.432 124 R N -0.548 119.959 120.500 0.012 0.000 2.083 124 R HA -0.227 4.115 4.340 0.004 0.000 0.237 124 R C 2.298 178.619 176.300 0.036 0.000 1.137 124 R CA 1.554 57.663 56.100 0.017 0.000 0.951 124 R CB -0.672 29.636 30.300 0.012 0.000 0.851 124 R HN 0.283 nan 8.270 nan 0.000 0.434 125 R N 1.018 121.551 120.500 0.055 0.000 2.097 125 R HA -0.155 4.187 4.340 0.004 0.000 0.236 125 R C 2.283 178.659 176.300 0.127 0.000 1.135 125 R CA 2.033 58.195 56.100 0.104 0.000 0.934 125 R CB -0.612 29.765 30.300 0.129 0.000 0.846 125 R HN 0.150 nan 8.270 nan 0.000 0.431 126 R N 0.487 121.075 120.500 0.146 0.000 2.168 126 R HA -0.261 4.082 4.340 0.004 0.000 0.242 126 R C 2.010 178.362 176.300 0.087 0.000 1.123 126 R CA 2.559 58.756 56.100 0.162 0.000 0.928 126 R CB -0.400 29.992 30.300 0.152 0.000 0.873 126 R HN 0.458 nan 8.270 nan 0.000 0.434 127 E N 0.230 120.456 120.200 0.044 0.000 2.118 127 E HA -0.242 4.110 4.350 0.004 0.000 0.195 127 E C 2.135 178.733 176.600 -0.004 0.000 0.992 127 E CA 1.304 57.713 56.400 0.014 0.000 0.804 127 E CB -0.304 29.396 29.700 0.001 0.000 0.741 127 E HN 0.326 nan 8.360 nan 0.000 0.458 128 L N 1.339 122.561 121.223 -0.002 0.000 2.013 128 L HA -0.217 4.125 4.340 0.004 0.000 0.212 128 L C 2.267 179.087 176.870 -0.083 0.000 1.073 128 L CA 1.403 56.227 54.840 -0.027 0.000 0.753 128 L CB -0.424 41.634 42.059 -0.002 0.000 0.890 128 L HN 0.157 nan 8.230 nan 0.000 0.432 129 L N 0.020 121.169 121.223 -0.123 0.000 1.970 129 L HA -0.260 4.082 4.340 0.004 0.000 0.212 129 L C 2.550 179.317 176.870 -0.171 0.000 1.071 129 L CA 2.298 56.985 54.840 -0.255 0.000 0.751 129 L CB -1.281 40.577 42.059 -0.335 0.000 0.889 129 L HN 0.486 nan 8.230 nan 0.000 0.432 130 E N -0.180 119.983 120.200 -0.062 0.000 2.086 130 E HA -0.295 4.057 4.350 0.004 0.000 0.200 130 E C 2.226 178.791 176.600 -0.059 0.000 1.012 130 E CA 2.234 58.616 56.400 -0.029 0.000 0.812 130 E CB -0.264 29.455 29.700 0.032 0.000 0.743 130 E HN 0.603 nan 8.360 nan 0.000 0.453 131 K N 0.805 121.173 120.400 -0.052 0.000 2.031 131 K HA -0.125 4.198 4.320 0.004 0.000 0.205 131 K C 2.299 178.863 176.600 -0.060 0.000 1.049 131 K CA 1.872 58.132 56.287 -0.045 0.000 0.939 131 K CB -1.746 30.735 32.500 -0.031 0.000 0.717 131 K HN 0.297 nan 8.250 nan 0.000 0.438 132 Q N 0.284 120.030 119.800 -0.089 0.000 2.062 132 Q HA -0.082 4.260 4.340 0.004 0.000 0.209 132 Q C 2.758 178.698 176.000 -0.101 0.000 0.996 132 Q CA 2.784 58.526 55.803 -0.103 0.000 0.859 132 Q CB -1.768 26.872 28.738 -0.162 0.000 0.920 132 Q HN 0.835 nan 8.270 nan 0.000 0.415 133 G N -0.337 108.363 108.800 -0.167 0.000 2.552 133 G HA2 -0.139 3.824 3.960 0.004 0.000 0.216 133 G HA3 -0.139 3.824 3.960 0.004 0.000 0.216 133 G C 1.926 176.800 174.900 -0.044 0.000 1.240 133 G CA 2.990 47.988 45.100 -0.170 0.000 0.796 133 G HN 1.054 nan 8.290 nan 0.000 0.568 134 Q N -0.306 119.459 119.800 -0.058 0.000 2.242 134 Q HA -0.243 4.099 4.340 0.004 0.000 0.211 134 Q C 2.633 178.629 176.000 -0.007 0.000 0.992 134 Q CA 3.637 59.422 55.803 -0.028 0.000 0.889 134 Q CB -1.142 27.581 28.738 -0.024 0.000 0.913 134 Q HN 0.797 nan 8.270 nan 0.000 0.422 135 R N -0.673 119.827 120.500 -0.001 0.000 2.093 135 R HA 0.189 4.532 4.340 0.004 0.000 0.224 135 R C 2.134 178.440 176.300 0.010 0.000 1.101 135 R CA 1.506 57.605 56.100 -0.002 0.000 0.979 135 R CB -1.219 29.078 30.300 -0.005 0.000 0.877 135 R HN 0.874 nan 8.270 nan 0.000 0.441 136 F N 1.429 121.318 119.950 -0.102 0.000 2.069 136 F HA -0.046 4.484 4.527 0.004 0.000 0.298 136 F C 2.444 178.193 175.800 -0.086 0.000 1.113 136 F CA 1.971 59.909 58.000 -0.103 0.000 1.214 136 F CB -0.647 38.268 39.000 -0.142 0.000 0.978 136 F HN 0.276 nan 8.300 nan 0.000 0.474 137 G N 1.090 109.860 108.800 -0.049 0.000 2.491 137 G HA2 -0.290 3.672 3.960 0.004 0.000 0.218 137 G HA3 -0.290 3.672 3.960 0.004 0.000 0.218 137 G C 1.796 176.586 174.900 -0.184 0.000 1.180 137 G CA 1.168 46.177 45.100 -0.151 0.000 0.774 137 G HN 0.470 nan 8.290 nan 0.000 0.562 138 L N -0.170 120.988 121.223 -0.108 0.000 2.187 138 L HA -0.092 4.250 4.340 0.004 0.000 0.213 138 L C 2.957 179.752 176.870 -0.125 0.000 1.100 138 L CA 1.258 56.046 54.840 -0.087 0.000 0.765 138 L CB -0.219 41.811 42.059 -0.049 0.000 0.904 138 L HN 0.263 nan 8.230 nan 0.000 0.437 139 R N -0.713 119.669 120.500 -0.196 0.000 2.055 139 R HA -0.159 4.183 4.340 0.004 0.000 0.226 139 R C 2.353 178.511 176.300 -0.237 0.000 1.135 139 R CA 1.014 56.993 56.100 -0.202 0.000 0.959 139 R CB -0.033 30.133 30.300 -0.223 0.000 0.854 139 R HN 0.118 nan 8.270 nan 0.000 0.431 140 Q N 0.597 120.169 119.800 -0.379 0.000 2.045 140 Q HA -0.167 4.175 4.340 0.004 0.000 0.206 140 Q C 1.978 177.878 176.000 -0.166 0.000 0.991 140 Q CA 2.203 57.819 55.803 -0.313 0.000 0.851 140 Q CB -0.463 28.015 28.738 -0.434 0.000 0.911 140 Q HN 0.486 nan 8.270 nan 0.000 0.418 141 I N -0.575 119.916 120.570 -0.132 0.000 2.208 141 I HA -0.241 3.932 4.170 0.004 0.000 0.245 141 I C 2.091 178.172 176.117 -0.059 0.000 1.097 141 I CA 1.423 62.684 61.300 -0.066 0.000 1.363 141 I CB -0.804 37.177 38.000 -0.032 0.000 1.051 141 I HN 0.014 nan 8.210 nan 0.000 0.413 142 R N 1.009 121.467 120.500 -0.071 0.000 2.115 142 R HA -0.192 4.150 4.340 0.004 0.000 0.239 142 R C 2.545 178.813 176.300 -0.053 0.000 1.133 142 R CA 2.216 58.282 56.100 -0.056 0.000 0.935 142 R CB -0.552 29.711 30.300 -0.061 0.000 0.853 142 R HN 0.458 nan 8.270 nan 0.000 0.433 143 R N 0.059 120.518 120.500 -0.069 0.000 2.096 143 R HA -0.158 4.185 4.340 0.004 0.000 0.240 143 R C 2.409 178.683 176.300 -0.043 0.000 1.139 143 R CA 1.498 57.564 56.100 -0.058 0.000 0.952 143 R CB -0.623 29.634 30.300 -0.071 0.000 0.854 143 R HN 0.269 nan 8.270 nan 0.000 0.436 144 A N 1.196 123.989 122.820 -0.045 0.000 1.884 144 A HA -0.236 4.087 4.320 0.004 0.000 0.219 144 A C 2.414 179.985 177.584 -0.022 0.000 1.197 144 A CA 2.346 54.366 52.037 -0.029 0.000 0.637 144 A CB -1.165 17.820 19.000 -0.025 0.000 0.827 144 A HN 0.326 nan 8.150 nan 0.000 0.450 145 V N -0.382 119.518 119.914 -0.023 0.000 2.255 145 V HA -0.305 3.818 4.120 0.004 0.000 0.247 145 V C 1.986 178.068 176.094 -0.019 0.000 1.051 145 V CA 2.906 65.195 62.300 -0.019 0.000 1.018 145 V CB -1.072 30.740 31.823 -0.019 0.000 0.641 145 V HN 0.688 nan 8.190 nan 0.000 0.445 146 E N -0.067 120.120 120.200 -0.022 0.000 2.130 146 E HA -0.243 4.109 4.350 0.004 0.000 0.196 146 E C 2.356 178.946 176.600 -0.018 0.000 0.998 146 E CA 1.606 57.994 56.400 -0.021 0.000 0.806 146 E CB -0.253 29.433 29.700 -0.024 0.000 0.738 146 E HN 0.591 nan 8.360 nan 0.000 0.459 147 R N -0.669 119.820 120.500 -0.019 0.000 2.320 147 R HA 0.007 4.350 4.340 0.004 0.000 0.211 147 R C 0.952 177.244 176.300 -0.012 0.000 0.931 147 R CA 0.598 56.689 56.100 -0.016 0.000 1.071 147 R CB 0.092 30.381 30.300 -0.018 0.000 1.025 147 R HN 0.305 nan 8.270 nan 0.000 0.495 148 G N 0.677 109.470 108.800 -0.012 0.000 2.245 148 G HA2 -0.365 3.598 3.960 0.004 0.000 0.264 148 G HA3 -0.365 3.598 3.960 0.004 0.000 0.264 148 G C 0.586 175.481 174.900 -0.008 0.000 0.985 148 G CA 0.677 45.772 45.100 -0.010 0.000 0.625 148 G HN 0.554 nan 8.290 nan 0.000 0.536 149 E N -0.284 119.912 120.200 -0.008 0.000 2.401 149 E HA 0.201 4.553 4.350 0.004 0.000 0.199 149 E C 0.995 177.594 176.600 -0.003 0.000 1.023 149 E CA 0.621 57.018 56.400 -0.004 0.000 0.859 149 E CB 0.126 29.825 29.700 -0.003 0.000 0.780 149 E HN 0.577 nan 8.360 nan 0.000 0.523 150 L N 0.362 121.581 121.223 -0.006 0.000 2.424 150 L HA 0.371 4.714 4.340 0.004 0.000 0.258 150 L C -2.579 174.285 176.870 -0.011 0.000 0.995 150 L CA -2.744 52.092 54.840 -0.006 0.000 0.821 150 L CB 2.078 44.134 42.059 -0.005 0.000 1.383 150 L HN -0.280 nan 8.230 nan 0.000 0.410 151 P HA 0.045 nan 4.420 nan 0.000 0.262 151 P C -0.426 176.864 177.300 -0.017 0.000 1.199 151 P CA -0.032 63.059 63.100 -0.017 0.000 0.763 151 P CB 0.506 32.193 31.700 -0.022 0.000 0.790 152 A N 4.955 127.765 122.820 -0.016 0.000 2.498 152 A HA 0.099 4.422 4.320 0.004 0.000 0.239 152 A C 1.047 178.620 177.584 -0.017 0.000 1.068 152 A CA -0.018 52.010 52.037 -0.016 0.000 0.766 152 A CB -0.400 18.591 19.000 -0.015 0.000 1.003 152 A HN 0.672 nan 8.150 nan 0.000 0.497 153 R N -1.606 118.884 120.500 -0.017 0.000 3.908 153 R HA -0.164 4.178 4.340 0.004 0.000 0.381 153 R C -0.441 175.847 176.300 -0.020 0.000 1.135 153 R CA 0.710 56.799 56.100 -0.018 0.000 0.990 153 R CB -2.329 27.959 30.300 -0.021 0.000 1.557 153 R HN 0.638 nan 8.270 nan 0.000 0.535 154 L N 2.376 123.588 121.223 -0.018 0.000 2.367 154 L HA 0.223 4.565 4.340 0.004 0.000 0.275 154 L C 0.358 177.221 176.870 -0.012 0.000 1.129 154 L CA 0.052 54.882 54.840 -0.018 0.000 0.839 154 L CB 0.837 42.887 42.059 -0.016 0.000 1.133 154 L HN 0.004 nan 8.230 nan 0.000 0.453 155 D N 4.127 124.521 120.400 -0.010 0.000 2.398 155 D HA 0.009 4.651 4.640 0.004 0.000 0.250 155 D C 1.174 177.476 176.300 0.003 0.000 1.287 155 D CA 0.112 54.111 54.000 -0.002 0.000 0.992 155 D CB 0.460 41.261 40.800 0.003 0.000 1.071 155 D HN 0.452 nan 8.370 nan 0.000 0.514 156 V N 4.171 124.086 119.914 0.000 0.000 2.220 156 V HA -0.273 3.849 4.120 0.004 0.000 0.250 156 V C 2.443 178.546 176.094 0.014 0.000 1.056 156 V CA 1.707 64.009 62.300 0.003 0.000 1.016 156 V CB -0.411 31.408 31.823 -0.007 0.000 0.639 156 V HN 0.570 nan 8.190 nan 0.000 0.446 157 E N -0.306 119.902 120.200 0.013 0.000 2.045 157 E HA -0.278 4.075 4.350 0.004 0.000 0.212 157 E C 2.243 178.866 176.600 0.039 0.000 1.039 157 E CA 1.897 58.309 56.400 0.021 0.000 0.860 157 E CB -0.704 29.006 29.700 0.017 0.000 0.776 157 E HN 0.472 nan 8.360 nan 0.000 0.467 158 L N 0.295 121.542 121.223 0.040 0.000 2.089 158 L HA -0.277 4.066 4.340 0.004 0.000 0.213 158 L C 2.359 179.283 176.870 0.089 0.000 1.079 158 L CA 1.547 56.423 54.840 0.059 0.000 0.758 158 L CB -0.491 41.595 42.059 0.046 0.000 0.891 158 L HN 0.110 nan 8.230 nan 0.000 0.433 159 A N -0.070 122.791 122.820 0.068 0.000 1.865 159 A HA -0.265 4.057 4.320 0.004 0.000 0.217 159 A C 2.445 180.122 177.584 0.155 0.000 1.191 159 A CA 2.345 54.440 52.037 0.097 0.000 0.623 159 A CB -0.896 18.135 19.000 0.052 0.000 0.826 159 A HN 0.640 nan 8.150 nan 0.000 0.444 160 S N 0.565 116.324 115.700 0.098 0.000 2.359 160 S HA -0.224 4.249 4.470 0.004 0.000 0.223 160 S C 1.848 176.517 174.600 0.114 0.000 1.039 160 S CA 1.645 59.899 58.200 0.091 0.000 1.042 160 S CB -1.055 62.172 63.200 0.045 0.000 0.915 160 S HN 0.473 nan 8.310 nan 0.000 0.439 161 I N 0.569 121.202 120.570 0.104 0.000 2.236 161 I HA -0.271 3.901 4.170 0.004 0.000 0.249 161 I C 2.523 178.724 176.117 0.141 0.000 1.102 161 I CA 2.229 63.591 61.300 0.103 0.000 1.365 161 I CB -0.506 37.548 38.000 0.091 0.000 1.051 161 I HN 0.323 nan 8.210 nan 0.000 0.420 162 Y N 0.913 121.246 120.300 0.054 0.000 2.089 162 Y HA -0.286 4.266 4.550 0.005 0.000 0.282 162 Y C 2.418 178.373 175.900 0.092 0.000 1.139 162 Y CA 1.536 59.673 58.100 0.062 0.000 1.123 162 Y CB -0.120 38.374 38.460 0.056 0.000 0.980 162 Y HN -0.055 nan 8.280 nan 0.000 0.493 163 L N 0.646 121.977 121.223 0.180 0.000 1.989 163 L HA -0.264 4.078 4.340 0.004 0.000 0.211 163 L C 2.479 179.438 176.870 0.148 0.000 1.071 163 L CA 1.730 56.658 54.840 0.146 0.000 0.749 163 L CB -1.526 40.657 42.059 0.206 0.000 0.890 163 L HN 0.356 nan 8.230 nan 0.000 0.431 164 Q N -0.615 119.257 119.800 0.121 0.000 2.061 164 Q HA -0.167 4.175 4.340 0.004 0.000 0.204 164 Q C 2.395 178.479 176.000 0.140 0.000 0.984 164 Q CA 1.901 57.772 55.803 0.114 0.000 0.846 164 Q CB -0.268 28.506 28.738 0.061 0.000 0.902 164 Q HN 0.483 nan 8.270 nan 0.000 0.421 165 S N 1.038 116.778 115.700 0.066 0.000 2.353 165 S HA -0.156 4.317 4.470 0.004 0.000 0.222 165 S C 1.944 176.549 174.600 0.007 0.000 1.035 165 S CA 1.200 59.416 58.200 0.027 0.000 1.025 165 S CB -0.477 62.706 63.200 -0.029 0.000 0.902 165 S HN 0.420 nan 8.310 nan 0.000 0.440 166 L N -0.356 120.821 121.223 -0.077 0.000 2.012 166 L HA -0.189 4.153 4.340 0.004 0.000 0.210 166 L C 2.185 179.048 176.870 -0.012 0.000 1.073 166 L CA 1.761 56.517 54.840 -0.140 0.000 0.748 166 L CB -0.345 41.560 42.059 -0.257 0.000 0.891 166 L HN 0.487 nan 8.230 nan 0.000 0.431 167 W N 1.416 122.724 121.300 0.013 0.000 2.277 167 W HA -0.338 4.324 4.660 0.003 0.000 0.330 167 W C 2.312 178.845 176.519 0.023 0.000 1.263 167 W CA 2.316 59.751 57.345 0.150 0.000 1.211 167 W CB -0.453 29.148 29.460 0.235 0.000 1.167 167 W HN 0.293 nan 8.180 nan 0.000 0.459 168 D N -0.621 120.058 120.400 0.466 0.000 2.192 168 D HA -0.256 4.387 4.640 0.004 0.000 0.189 168 D C 2.269 178.561 176.300 -0.012 0.000 1.007 168 D CA 2.214 56.361 54.000 0.246 0.000 0.859 168 D CB -1.427 39.491 40.800 0.198 0.000 0.936 168 D HN 0.364 nan 8.370 nan 0.000 0.447 169 G N 1.630 110.404 108.800 -0.045 0.000 2.599 169 G HA2 -0.302 3.660 3.960 0.004 0.000 0.219 169 G HA3 -0.302 3.660 3.960 0.004 0.000 0.219 169 G C 1.586 176.362 174.900 -0.208 0.000 1.193 169 G CA 1.731 46.754 45.100 -0.129 0.000 0.778 169 G HN 0.446 nan 8.290 nan 0.000 0.589 170 I N -0.923 119.486 120.570 -0.269 0.000 2.500 170 I HA -0.037 4.135 4.170 0.004 0.000 0.252 170 I C 2.546 178.459 176.117 -0.340 0.000 1.142 170 I CA 1.124 62.233 61.300 -0.318 0.000 1.451 170 I CB -1.603 36.154 38.000 -0.405 0.000 1.093 170 I HN 0.226 nan 8.210 nan 0.000 0.430 171 C N 2.740 121.788 119.300 -0.420 0.000 2.376 171 C HA -0.149 4.313 4.460 0.004 0.000 0.275 171 C C 3.046 177.812 174.990 -0.373 0.000 1.200 171 C CA 1.835 60.592 59.018 -0.436 0.000 1.756 171 C CB -1.881 25.615 27.740 -0.407 0.000 2.050 171 C HN 0.741 nan 8.230 nan 0.000 0.460 172 G N -1.229 107.340 108.800 -0.386 0.000 2.625 172 G HA2 -0.127 3.836 3.960 0.004 0.000 0.214 172 G HA3 -0.127 3.836 3.960 0.004 0.000 0.214 172 G C 1.589 176.190 174.900 -0.498 0.000 1.132 172 G CA 1.627 46.384 45.100 -0.573 0.000 0.782 172 G HN 0.696 nan 8.290 nan 0.000 0.538 173 T N -1.995 112.364 114.554 -0.325 0.000 3.037 173 T HA 0.248 4.600 4.350 0.004 0.000 0.251 173 T C 2.240 176.830 174.700 -0.183 0.000 1.079 173 T CA 0.012 61.972 62.100 -0.233 0.000 1.067 173 T CB -0.015 68.741 68.868 -0.188 0.000 0.948 173 T HN 0.144 nan 8.240 nan 0.000 0.496 174 L N 1.263 122.373 121.223 -0.188 0.000 1.993 174 L HA 0.396 4.739 4.340 0.004 0.000 0.206 174 L C 1.647 178.476 176.870 -0.068 0.000 1.074 174 L CA 0.880 55.654 54.840 -0.110 0.000 0.746 174 L CB -0.394 41.626 42.059 -0.064 0.000 0.896 174 L HN 0.331 nan 8.230 nan 0.000 0.435 175 A N -0.324 122.430 122.820 -0.111 0.000 2.267 175 A HA 0.497 4.820 4.320 0.004 0.000 0.315 175 A C -1.802 175.497 177.584 -0.475 0.000 1.297 175 A CA -0.287 51.750 52.037 0.001 0.000 0.865 175 A CB -0.238 18.841 19.000 0.132 0.000 1.165 175 A HN 0.358 nan 8.150 nan 0.000 0.513 176 W N 1.843 123.134 121.300 -0.015 0.000 2.563 176 W HA 0.621 5.287 4.660 0.010 0.000 0.301 176 W C -0.287 176.219 176.519 -0.022 0.000 1.006 176 W CA -0.470 56.866 57.345 -0.014 0.000 1.382 176 W CB 0.426 29.884 29.460 -0.003 0.000 1.262 176 W HN 0.863 nan 8.180 nan 0.000 0.403 177 T N -1.068 113.536 114.554 0.083 0.000 2.711 177 T HA 0.337 4.690 4.350 0.004 0.000 0.302 177 T C -0.303 174.402 174.700 0.008 0.000 1.373 177 T CA -0.640 61.490 62.100 0.050 0.000 1.000 177 T CB 2.134 71.000 68.868 -0.004 0.000 1.483 177 T HN 0.146 nan 8.240 nan 0.000 0.499 178 E N -0.114 120.082 120.200 -0.007 0.000 2.465 178 E HA 0.307 4.660 4.350 0.004 0.000 0.195 178 E C 1.636 178.202 176.600 -0.057 0.000 1.028 178 E CA -0.109 56.273 56.400 -0.031 0.000 0.899 178 E CB 0.122 29.810 29.700 -0.021 0.000 1.032 178 E HN 0.548 nan 8.360 nan 0.000 0.468 179 R N -0.161 120.300 120.500 -0.065 0.000 2.115 179 R HA 0.079 4.422 4.340 0.004 0.000 0.230 179 R C 1.181 177.417 176.300 -0.105 0.000 1.111 179 R CA 0.845 56.898 56.100 -0.079 0.000 0.976 179 R CB 0.179 30.431 30.300 -0.080 0.000 0.870 179 R HN 0.059 nan 8.270 nan 0.000 0.445 180 L N 0.842 121.987 121.223 -0.132 0.000 3.062 180 L HA 0.229 4.571 4.340 0.004 0.000 0.255 180 L C 1.631 178.370 176.870 -0.219 0.000 1.274 180 L CA -0.299 54.434 54.840 -0.179 0.000 1.047 180 L CB 0.372 42.309 42.059 -0.203 0.000 1.402 180 L HN 0.093 nan 8.230 nan 0.000 0.550 181 R N 0.702 121.105 120.500 -0.161 0.000 2.115 181 R HA -0.074 4.269 4.340 0.004 0.000 0.226 181 R C 0.039 176.233 176.300 -0.178 0.000 1.100 181 R CA 0.979 56.984 56.100 -0.157 0.000 0.980 181 R CB -0.032 30.211 30.300 -0.096 0.000 0.875 181 R HN 0.420 nan 8.270 nan 0.000 0.445 182 D N 0.723 121.027 120.400 -0.160 0.000 2.289 182 D HA -0.051 4.591 4.640 0.004 0.000 0.266 182 D C -0.167 175.997 176.300 -0.227 0.000 1.243 182 D CA -0.476 53.431 54.000 -0.155 0.000 1.019 182 D CB -0.057 40.674 40.800 -0.115 0.000 1.126 182 D HN -0.056 nan 8.370 nan 0.000 0.541 183 D N -0.166 120.117 120.400 -0.194 0.000 2.661 183 D HA -0.042 4.600 4.640 0.004 0.000 0.244 183 D C -1.762 174.342 176.300 -0.326 0.000 1.196 183 D CA -1.000 52.858 54.000 -0.236 0.000 0.881 183 D CB 0.770 41.491 40.800 -0.132 0.000 1.141 183 D HN 0.030 nan 8.370 nan 0.000 0.530 184 P HA 0.102 nan 4.420 nan 0.000 0.215 184 P C 1.308 178.427 177.300 -0.302 0.000 1.134 184 P CA 0.476 63.181 63.100 -0.659 0.000 0.894 184 P CB -0.053 30.913 31.700 -1.223 0.000 0.805 185 W N 0.735 122.026 121.300 -0.016 0.000 2.453 185 W HA 0.024 4.686 4.660 0.003 0.000 0.289 185 W C 2.079 178.609 176.519 0.019 0.000 1.215 185 W CA -0.020 57.326 57.345 0.002 0.000 1.297 185 W CB -1.081 28.380 29.460 0.001 0.000 1.113 185 W HN -0.101 nan 8.180 nan 0.000 0.551 186 N N 1.073 119.891 118.700 0.196 0.000 2.188 186 N HA -0.075 4.668 4.740 0.004 0.000 0.184 186 N C 1.599 177.162 175.510 0.088 0.000 1.018 186 N CA 1.130 54.255 53.050 0.126 0.000 0.858 186 N CB -0.504 38.028 38.487 0.074 0.000 0.989 186 N HN 0.291 nan 8.380 nan 0.000 0.426 187 R N 1.283 121.804 120.500 0.034 0.000 2.070 187 R HA 0.005 4.348 4.340 0.004 0.000 0.233 187 R C 2.486 178.795 176.300 0.015 0.000 1.137 187 R CA 1.419 57.518 56.100 -0.003 0.000 0.945 187 R CB -0.485 29.777 30.300 -0.063 0.000 0.845 187 R HN 0.165 nan 8.270 nan 0.000 0.430 188 A N 1.318 124.168 122.820 0.051 0.000 1.892 188 A HA -0.293 4.029 4.320 0.004 0.000 0.218 188 A C 2.105 179.791 177.584 0.170 0.000 1.188 188 A CA 1.886 53.946 52.037 0.040 0.000 0.631 188 A CB -0.650 18.466 19.000 0.193 0.000 0.822 188 A HN 0.494 nan 8.150 nan 0.000 0.447 189 E N -0.372 119.996 120.200 0.279 0.000 2.085 189 E HA -0.253 4.100 4.350 0.004 0.000 0.194 189 E C 2.290 179.016 176.600 0.210 0.000 0.994 189 E CA 1.232 57.817 56.400 0.309 0.000 0.801 189 E CB -0.156 29.666 29.700 0.205 0.000 0.743 189 E HN 0.604 nan 8.360 nan 0.000 0.453 190 R N -0.210 120.359 120.500 0.114 0.000 2.080 190 R HA -0.163 4.179 4.340 0.004 0.000 0.236 190 R C 2.588 178.914 176.300 0.044 0.000 1.137 190 R CA 2.062 58.203 56.100 0.068 0.000 0.943 190 R CB -0.422 29.896 30.300 0.031 0.000 0.846 190 R HN 0.362 nan 8.270 nan 0.000 0.431 191 M N -0.368 119.213 119.600 -0.032 0.000 2.080 191 M HA -0.169 4.313 4.480 0.004 0.000 0.260 191 M C 2.104 178.348 176.300 -0.093 0.000 1.068 191 M CA 1.784 57.008 55.300 -0.127 0.000 1.109 191 M CB -0.574 31.854 32.600 -0.286 0.000 1.342 191 M HN 0.016 nan 8.290 nan 0.000 0.405 192 F N 0.735 120.708 119.950 0.038 0.000 2.095 192 F HA -0.163 4.366 4.527 0.004 0.000 0.298 192 F C 2.677 178.526 175.800 0.081 0.000 1.104 192 F CA 1.512 59.554 58.000 0.069 0.000 1.232 192 F CB -0.684 38.369 39.000 0.089 0.000 0.987 192 F HN 0.046 nan 8.300 nan 0.000 0.475 193 R N 0.019 120.674 120.500 0.258 0.000 2.083 193 R HA -0.163 4.180 4.340 0.004 0.000 0.237 193 R C 2.388 178.771 176.300 0.138 0.000 1.137 193 R CA 1.414 57.616 56.100 0.171 0.000 0.951 193 R CB -1.053 29.323 30.300 0.127 0.000 0.851 193 R HN 0.297 nan 8.270 nan 0.000 0.434 194 A N 0.674 123.561 122.820 0.110 0.000 2.070 194 A HA -0.086 4.237 4.320 0.004 0.000 0.220 194 A C 2.287 179.954 177.584 0.138 0.000 1.159 194 A CA 1.728 53.822 52.037 0.094 0.000 0.656 194 A CB -0.803 18.231 19.000 0.058 0.000 0.800 194 A HN 0.503 nan 8.150 nan 0.000 0.453 195 G N -0.259 108.641 108.800 0.166 0.000 2.394 195 G HA2 -0.051 3.911 3.960 0.004 0.000 0.215 195 G HA3 -0.051 3.911 3.960 0.004 0.000 0.215 195 G C 1.489 176.566 174.900 0.296 0.000 1.165 195 G CA 0.865 46.124 45.100 0.266 0.000 0.784 195 G HN 0.438 nan 8.290 nan 0.000 0.535 196 L N 0.445 121.800 121.223 0.220 0.000 2.093 196 L HA -0.005 4.338 4.340 0.004 0.000 0.208 196 L C 2.424 179.364 176.870 0.116 0.000 1.085 196 L CA 1.003 55.945 54.840 0.169 0.000 0.755 196 L CB -0.354 41.792 42.059 0.146 0.000 0.904 196 L HN 0.065 nan 8.230 nan 0.000 0.435 197 D N -0.278 120.185 120.400 0.106 0.000 2.123 197 D HA -0.199 4.444 4.640 0.004 0.000 0.196 197 D C 2.406 178.737 176.300 0.052 0.000 0.992 197 D CA 1.695 55.737 54.000 0.070 0.000 0.833 197 D CB -0.121 40.718 40.800 0.064 0.000 0.954 197 D HN 0.317 nan 8.370 nan 0.000 0.455 198 S N 0.103 115.843 115.700 0.066 0.000 2.399 198 S HA -0.119 4.354 4.470 0.004 0.000 0.231 198 S C 2.087 176.651 174.600 -0.060 0.000 1.022 198 S CA 0.573 58.770 58.200 -0.004 0.000 0.983 198 S CB -0.610 62.568 63.200 -0.037 0.000 0.803 198 S HN 0.259 nan 8.310 nan 0.000 0.480 199 L N 0.793 122.002 121.223 -0.023 0.000 2.046 199 L HA -0.072 4.270 4.340 0.004 0.000 0.208 199 L C 3.172 180.032 176.870 -0.017 0.000 1.077 199 L CA 1.871 56.693 54.840 -0.029 0.000 0.747 199 L CB -0.713 41.362 42.059 0.026 0.000 0.896 199 L HN 0.391 nan 8.230 nan 0.000 0.432 200 R N 0.443 120.946 120.500 0.005 0.000 2.066 200 R HA -0.118 4.225 4.340 0.004 0.000 0.232 200 R C 1.661 177.957 176.300 -0.007 0.000 1.131 200 R CA 1.733 57.836 56.100 0.004 0.000 0.955 200 R CB 0.088 30.398 30.300 0.016 0.000 0.851 200 R HN 0.420 nan 8.270 nan 0.000 0.432 201 S N -1.310 114.387 115.700 -0.005 0.000 2.809 201 S HA 0.248 4.721 4.470 0.004 0.000 0.248 201 S C -0.416 174.176 174.600 -0.013 0.000 1.071 201 S CA -0.709 57.486 58.200 -0.008 0.000 1.059 201 S CB 1.083 64.286 63.200 0.004 0.000 0.923 201 S HN 0.033 nan 8.310 nan 0.000 0.516 202 S N 2.428 118.113 115.700 -0.025 0.000 2.707 202 S HA 0.547 5.019 4.470 0.004 0.000 0.312 202 S C -1.890 172.679 174.600 -0.052 0.000 1.116 202 S CA -1.542 56.650 58.200 -0.012 0.000 1.078 202 S CB 1.264 64.469 63.200 0.007 0.000 0.997 202 S HN 0.052 nan 8.310 nan 0.000 0.477 203 P HA -0.200 nan 4.420 nan 0.000 0.218 203 P C 0.583 177.734 177.300 -0.248 0.000 1.165 203 P CA 1.769 64.699 63.100 -0.284 0.000 0.922 203 P CB -0.129 31.219 31.700 -0.587 0.000 0.794 204 Y N -2.181 118.085 120.300 -0.056 0.000 2.651 204 Y HA -0.050 4.503 4.550 0.004 0.000 0.296 204 Y C 1.905 177.763 175.900 -0.070 0.000 1.150 204 Y CA 0.200 58.267 58.100 -0.055 0.000 1.348 204 Y CB -0.696 37.732 38.460 -0.053 0.000 0.983 204 Y HN -0.072 nan 8.280 nan 0.000 0.555 205 L N -0.891 120.345 121.223 0.022 0.000 2.616 205 L HA 0.128 4.471 4.340 0.004 0.000 0.229 205 L C 0.418 177.273 176.870 -0.025 0.000 1.110 205 L CA 0.062 54.888 54.840 -0.024 0.000 0.884 205 L CB -0.402 41.603 42.059 -0.091 0.000 1.115 205 L HN 0.048 nan 8.230 nan 0.000 0.481 206 L N 0.041 121.243 121.223 -0.035 0.000 2.466 206 L HA 0.214 4.557 4.340 0.004 0.000 0.257 206 L C 0.158 177.015 176.870 -0.021 0.000 1.189 206 L CA -0.331 54.489 54.840 -0.033 0.000 0.813 206 L CB 0.173 42.202 42.059 -0.049 0.000 1.118 206 L HN -0.086 nan 8.230 nan 0.000 0.471 207 L N 0.408 121.620 121.223 -0.018 0.000 2.399 207 L HA 0.611 4.954 4.340 0.004 0.000 0.265 207 L C 1.231 178.092 176.870 -0.016 0.000 1.089 207 L CA -0.235 54.599 54.840 -0.011 0.000 0.802 207 L CB -0.354 41.700 42.059 -0.007 0.000 1.180 207 L HN 0.728 nan 8.230 nan 0.000 0.454 208 A N -0.719 122.095 122.820 -0.010 0.000 3.044 208 A HA -0.111 4.211 4.320 0.004 0.000 0.284 208 A C 0.560 178.132 177.584 -0.019 0.000 1.211 208 A CA 2.451 54.481 52.037 -0.012 0.000 1.058 208 A CB -2.660 16.334 19.000 -0.009 0.000 0.864 208 A HN 1.473 nan 8.150 nan 0.000 0.587 209 D N 0.000 120.383 120.400 -0.029 0.000 6.856 209 D HA 0.000 4.643 4.640 0.004 0.000 0.175 209 D CA 0.000 nan 54.000 nan 0.000 0.868 209 D CB 0.000 nan 40.800 nan 0.000 0.688 209 D HN 0.000 nan 8.370 nan 0.000 0.683