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 7std_1_C DATA FIRST_RESID 9 DATA SEQUENCE GEITFSDYLG LMTCVYEWAD SYDSKDWDRL RKVIAPTLRI DYRSFLDKLW DATA SEQUENCE EAMPAEEFVG MVSSKQVLGD PTLRTQHFIG GTRWEKVSED EVIGYHQLRV DATA SEQUENCE PHQRYKDTTM KEVTMKGHAH SANLHWYKKI DGVWKFAGLK PDIRWGEFDF DATA SEQUENCE DRIFEDGRET FGDK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 9 G C 0.000 174.930 174.900 0.050 0.000 0.946 9 G CA 0.000 45.129 45.100 0.047 0.000 0.502 10 E N 1.367 121.592 120.200 0.042 0.000 2.312 10 E HA 0.570 4.921 4.350 0.001 0.000 0.267 10 E C 0.582 177.192 176.600 0.018 0.000 0.894 10 E CA -1.069 55.352 56.400 0.034 0.000 0.773 10 E CB 2.693 32.409 29.700 0.026 0.000 1.241 10 E HN 0.650 nan 8.360 nan 0.000 0.432 11 I N -1.212 119.343 120.570 -0.025 0.000 2.945 11 I HA 0.299 4.470 4.170 0.001 0.000 0.292 11 I C 0.577 176.666 176.117 -0.047 0.000 1.093 11 I CA -0.549 60.702 61.300 -0.082 0.000 1.336 11 I CB 0.634 38.463 38.000 -0.285 0.000 1.435 11 I HN 0.451 nan 8.210 nan 0.000 0.593 12 T N 0.533 115.075 114.554 -0.020 0.000 2.862 12 T HA 0.275 4.625 4.350 0.001 0.000 0.276 12 T C 0.515 175.238 174.700 0.039 0.000 0.974 12 T CA -0.386 61.734 62.100 0.033 0.000 0.966 12 T CB 1.168 70.074 68.868 0.063 0.000 1.072 12 T HN 0.653 nan 8.240 nan 0.000 0.538 13 F N 0.575 120.503 119.950 -0.037 0.000 2.234 13 F HA 0.038 4.566 4.527 0.001 0.000 0.299 13 F C 2.715 178.537 175.800 0.036 0.000 1.087 13 F CA 1.616 59.607 58.000 -0.016 0.000 1.340 13 F CB -0.723 38.259 39.000 -0.030 0.000 1.031 13 F HN 0.625 nan 8.300 nan 0.000 0.500 14 S N -0.056 115.620 115.700 -0.040 0.000 2.368 14 S HA -0.195 4.276 4.470 0.001 0.000 0.225 14 S C 1.836 176.359 174.600 -0.127 0.000 1.030 14 S CA 1.716 59.857 58.200 -0.099 0.000 0.999 14 S CB -0.523 62.691 63.200 0.024 0.000 0.844 14 S HN 0.449 nan 8.310 nan 0.000 0.459 15 D N -0.135 120.220 120.400 -0.076 0.000 2.084 15 D HA -0.118 4.523 4.640 0.001 0.000 0.194 15 D C 1.622 177.646 176.300 -0.459 0.000 0.990 15 D CA 1.335 55.257 54.000 -0.130 0.000 0.826 15 D CB -0.684 40.002 40.800 -0.191 0.000 0.971 15 D HN 0.575 nan 8.370 nan 0.000 0.453 16 Y N 1.674 121.602 120.300 -0.619 0.000 2.102 16 Y HA -0.250 4.301 4.550 0.001 0.000 0.280 16 Y C 2.270 177.814 175.900 -0.595 0.000 1.178 16 Y CA 1.509 59.163 58.100 -0.744 0.000 1.146 16 Y CB -0.528 37.585 38.460 -0.579 0.000 0.968 16 Y HN -0.062 nan 8.280 nan 0.000 0.504 17 L N -0.598 120.258 121.223 -0.612 0.000 2.012 17 L HA -0.217 4.124 4.340 0.001 0.000 0.210 17 L C 2.740 179.392 176.870 -0.363 0.000 1.073 17 L CA 1.448 55.980 54.840 -0.513 0.000 0.748 17 L CB -1.296 40.511 42.059 -0.420 0.000 0.891 17 L HN 0.441 nan 8.230 nan 0.000 0.431 18 G N -0.148 108.501 108.800 -0.252 0.000 2.402 18 G HA2 -0.172 3.788 3.960 0.001 0.000 0.216 18 G HA3 -0.172 3.788 3.960 0.001 0.000 0.216 18 G C 1.641 176.448 174.900 -0.156 0.000 1.162 18 G CA 0.396 45.447 45.100 -0.082 0.000 0.777 18 G HN 0.208 nan 8.290 nan 0.000 0.539 19 L N -0.065 120.889 121.223 -0.448 0.000 2.093 19 L HA -0.033 4.307 4.340 0.001 0.000 0.208 19 L C 3.000 179.645 176.870 -0.375 0.000 1.085 19 L CA 0.649 55.124 54.840 -0.608 0.000 0.755 19 L CB -0.259 41.102 42.059 -1.163 0.000 0.904 19 L HN 0.115 nan 8.230 nan 0.000 0.435 20 M N -0.884 118.454 119.600 -0.437 0.000 2.175 20 M HA -0.136 4.345 4.480 0.001 0.000 0.264 20 M C 2.383 178.628 176.300 -0.092 0.000 1.063 20 M CA 1.721 56.863 55.300 -0.264 0.000 1.119 20 M CB -1.377 30.933 32.600 -0.484 0.000 1.377 20 M HN 0.190 nan 8.290 nan 0.000 0.415 21 T N -0.045 114.440 114.554 -0.115 0.000 2.708 21 T HA -0.181 4.170 4.350 0.001 0.000 0.266 21 T C 2.025 176.782 174.700 0.096 0.000 1.037 21 T CA 1.631 63.725 62.100 -0.011 0.000 1.146 21 T CB -0.605 68.246 68.868 -0.028 0.000 0.865 21 T HN 0.541 nan 8.240 nan 0.000 0.435 22 C N 0.814 120.165 119.300 0.086 0.000 2.413 22 C HA -0.029 4.431 4.460 0.001 0.000 0.278 22 C C 2.774 177.914 174.990 0.250 0.000 1.224 22 C CA 0.939 60.071 59.018 0.190 0.000 1.732 22 C CB -1.265 26.614 27.740 0.231 0.000 2.050 22 C HN 0.380 nan 8.230 nan 0.000 0.463 23 V N -0.267 119.781 119.914 0.223 0.000 2.515 23 V HA -0.125 3.996 4.120 0.001 0.000 0.250 23 V C 2.035 178.268 176.094 0.233 0.000 1.058 23 V CA 2.341 64.788 62.300 0.244 0.000 1.064 23 V CB -0.926 30.965 31.823 0.113 0.000 0.675 23 V HN 0.765 nan 8.190 nan 0.000 0.461 24 Y N 1.029 121.366 120.300 0.062 0.000 2.163 24 Y HA -0.155 4.396 4.550 0.001 0.000 0.288 24 Y C 2.537 178.447 175.900 0.016 0.000 1.136 24 Y CA 2.216 60.327 58.100 0.017 0.000 1.147 24 Y CB -0.107 38.340 38.460 -0.022 0.000 0.987 24 Y HN 0.280 nan 8.280 nan 0.000 0.509 25 E N -0.470 119.859 120.200 0.215 0.000 2.110 25 E HA -0.253 4.098 4.350 0.001 0.000 0.193 25 E C 1.876 178.470 176.600 -0.010 0.000 0.988 25 E CA 1.351 57.818 56.400 0.111 0.000 0.804 25 E CB -0.924 28.873 29.700 0.161 0.000 0.745 25 E HN 0.769 nan 8.360 nan 0.000 0.458 26 W N 1.776 122.964 121.300 -0.187 0.000 2.354 26 W HA -0.187 4.474 4.660 0.002 0.000 0.315 26 W C 2.383 178.562 176.519 -0.567 0.000 1.206 26 W CA 2.532 59.647 57.345 -0.384 0.000 1.290 26 W CB -0.508 28.616 29.460 -0.561 0.000 1.152 26 W HN 0.019 nan 8.180 nan 0.000 0.489 27 A N -0.086 122.362 122.820 -0.620 0.000 1.873 27 A HA -0.218 4.103 4.320 0.001 0.000 0.215 27 A C 1.726 178.933 177.584 -0.629 0.000 1.186 27 A CA 2.197 53.677 52.037 -0.928 0.000 0.616 27 A CB -1.277 17.501 19.000 -0.370 0.000 0.823 27 A HN 0.390 nan 8.150 nan 0.000 0.442 28 D N -0.471 119.612 120.400 -0.528 0.000 2.219 28 D HA -0.113 4.528 4.640 0.001 0.000 0.205 28 D C 2.296 178.418 176.300 -0.297 0.000 0.970 28 D CA 1.502 55.251 54.000 -0.419 0.000 0.851 28 D CB 0.021 40.496 40.800 -0.542 0.000 0.943 28 D HN 0.500 nan 8.370 nan 0.000 0.488 29 S N -1.100 114.430 115.700 -0.282 0.000 2.402 29 S HA -0.176 4.294 4.470 0.001 0.000 0.229 29 S C 1.935 176.370 174.600 -0.274 0.000 1.021 29 S CA 0.453 58.509 58.200 -0.240 0.000 0.974 29 S CB -0.632 62.498 63.200 -0.117 0.000 0.800 29 S HN 0.208 nan 8.310 nan 0.000 0.484 30 Y N 2.755 122.766 120.300 -0.483 0.000 2.133 30 Y HA -0.006 4.545 4.550 0.001 0.000 0.287 30 Y C 2.324 178.041 175.900 -0.305 0.000 1.134 30 Y CA 0.906 58.752 58.100 -0.422 0.000 1.133 30 Y CB -0.858 37.092 38.460 -0.850 0.000 0.987 30 Y HN 0.293 nan 8.280 nan 0.000 0.502 31 D N -1.273 119.075 120.400 -0.088 0.000 2.178 31 D HA -0.102 4.538 4.640 0.001 0.000 0.202 31 D C 2.083 178.299 176.300 -0.139 0.000 0.974 31 D CA 1.318 55.283 54.000 -0.058 0.000 0.841 31 D CB -0.255 40.517 40.800 -0.047 0.000 0.953 31 D HN 0.162 nan 8.370 nan 0.000 0.478 32 S N -0.287 115.278 115.700 -0.226 0.000 2.527 32 S HA 0.001 4.472 4.470 0.001 0.000 0.222 32 S C 0.524 174.885 174.600 -0.398 0.000 0.985 32 S CA -0.048 58.000 58.200 -0.254 0.000 0.921 32 S CB 0.185 63.241 63.200 -0.239 0.000 0.772 32 S HN 0.224 nan 8.310 nan 0.000 0.529 33 K N 1.325 121.348 120.400 -0.629 0.000 3.071 33 K HA -0.169 4.152 4.320 0.001 0.000 0.265 33 K C -0.882 174.828 176.600 -1.483 0.000 1.060 33 K CA 0.590 56.182 56.287 -1.159 0.000 0.767 33 K CB -1.305 30.933 32.500 -0.437 0.000 1.241 33 K HN 0.248 nan 8.250 nan 0.000 0.486 34 D N -0.065 119.665 120.400 -1.117 0.000 2.485 34 D HA 0.131 4.772 4.640 0.001 0.000 0.221 34 D C 0.559 176.506 176.300 -0.589 0.000 1.112 34 D CA -0.536 53.048 54.000 -0.693 0.000 0.911 34 D CB 0.045 40.634 40.800 -0.352 0.000 1.019 34 D HN 0.231 nan 8.370 nan 0.000 0.516 35 W N 1.817 123.088 121.300 -0.048 0.000 2.519 35 W HA -0.037 4.624 4.660 0.002 0.000 0.266 35 W C 1.617 178.128 176.519 -0.013 0.000 1.253 35 W CA -0.408 56.910 57.345 -0.046 0.000 1.274 35 W CB 0.320 29.741 29.460 -0.066 0.000 1.114 35 W HN 0.254 nan 8.180 nan 0.000 0.596 36 D N 0.161 120.632 120.400 0.118 0.000 2.149 36 D HA -0.121 4.519 4.640 0.001 0.000 0.201 36 D C 2.033 178.377 176.300 0.073 0.000 0.972 36 D CA 1.030 55.084 54.000 0.090 0.000 0.835 36 D CB -0.375 40.454 40.800 0.048 0.000 0.966 36 D HN 0.144 nan 8.370 nan 0.000 0.476 37 R N 0.163 120.681 120.500 0.030 0.000 2.115 37 R HA -0.106 4.234 4.340 0.001 0.000 0.230 37 R C 2.136 178.482 176.300 0.077 0.000 1.111 37 R CA 0.645 56.762 56.100 0.028 0.000 0.976 37 R CB -0.199 30.082 30.300 -0.032 0.000 0.870 37 R HN 0.096 nan 8.270 nan 0.000 0.445 38 L N 0.942 122.236 121.223 0.118 0.000 2.072 38 L HA -0.062 4.279 4.340 0.001 0.000 0.205 38 L C 1.999 178.998 176.870 0.215 0.000 1.079 38 L CA 1.655 56.614 54.840 0.199 0.000 0.752 38 L CB -0.325 41.927 42.059 0.323 0.000 0.906 38 L HN 0.037 nan 8.230 nan 0.000 0.436 39 R N -0.229 120.384 120.500 0.189 0.000 2.105 39 R HA -0.159 4.181 4.340 0.001 0.000 0.239 39 R C 2.086 178.471 176.300 0.141 0.000 1.135 39 R CA 1.656 57.854 56.100 0.164 0.000 0.967 39 R CB -0.298 30.081 30.300 0.131 0.000 0.861 39 R HN 0.395 nan 8.270 nan 0.000 0.442 40 K N 0.303 120.776 120.400 0.122 0.000 2.362 40 K HA -0.061 4.260 4.320 0.001 0.000 0.200 40 K C 1.660 178.335 176.600 0.125 0.000 1.046 40 K CA 1.237 57.586 56.287 0.104 0.000 0.952 40 K CB 0.291 32.839 32.500 0.081 0.000 0.753 40 K HN 0.212 nan 8.250 nan 0.000 0.466 41 V N -1.426 118.585 119.914 0.163 0.000 3.477 41 V HA 0.253 4.374 4.120 0.001 0.000 0.297 41 V C 0.500 176.751 176.094 0.261 0.000 1.433 41 V CA -0.615 61.805 62.300 0.201 0.000 1.052 41 V CB -0.588 31.362 31.823 0.211 0.000 0.895 41 V HN 0.149 nan 8.190 nan 0.000 0.438 42 I N -0.525 120.197 120.570 0.254 0.000 2.676 42 I HA 0.928 5.099 4.170 0.001 0.000 0.309 42 I C 0.505 176.727 176.117 0.175 0.000 0.990 42 I CA -0.647 60.824 61.300 0.285 0.000 1.168 42 I CB 1.533 39.739 38.000 0.343 0.000 1.343 42 I HN 0.062 nan 8.210 nan 0.000 0.482 43 A N 4.547 127.440 122.820 0.121 0.000 2.313 43 A HA 0.500 4.821 4.320 0.001 0.000 0.261 43 A C -1.728 175.877 177.584 0.034 0.000 1.090 43 A CA -1.289 50.778 52.037 0.050 0.000 0.807 43 A CB -0.412 18.585 19.000 -0.005 0.000 1.055 43 A HN 0.743 nan 8.150 nan 0.000 0.492 44 P HA 0.001 nan 4.420 nan 0.000 0.218 44 P C 0.167 177.465 177.300 -0.003 0.000 1.149 44 P CA 1.384 64.493 63.100 0.014 0.000 0.817 44 P CB 0.174 31.876 31.700 0.004 0.000 0.785 45 T N -0.229 114.304 114.554 -0.035 0.000 2.876 45 T HA 0.596 4.947 4.350 0.001 0.000 0.289 45 T C -0.794 173.832 174.700 -0.125 0.000 1.014 45 T CA -0.467 61.595 62.100 -0.063 0.000 0.986 45 T CB 1.325 70.155 68.868 -0.063 0.000 1.021 45 T HN -0.321 nan 8.240 nan 0.000 0.458 46 L N 1.846 122.969 121.223 -0.167 0.000 2.401 46 L HA 0.612 4.953 4.340 0.001 0.000 0.266 46 L C 0.043 176.761 176.870 -0.253 0.000 0.991 46 L CA -0.808 53.864 54.840 -0.281 0.000 0.818 46 L CB 1.919 43.705 42.059 -0.455 0.000 1.321 46 L HN 0.463 nan 8.230 nan 0.000 0.413 47 R N 3.126 123.448 120.500 -0.296 0.000 2.198 47 R HA 0.539 4.880 4.340 0.001 0.000 0.339 47 R C -1.244 174.996 176.300 -0.100 0.000 1.020 47 R CA -0.490 55.454 56.100 -0.259 0.000 0.864 47 R CB 0.478 30.409 30.300 -0.615 0.000 1.105 47 R HN 0.472 nan 8.270 nan 0.000 0.463 48 I N 4.512 125.063 120.570 -0.031 0.000 2.371 48 I HA 0.139 4.310 4.170 0.001 0.000 0.282 48 I C -0.370 175.835 176.117 0.148 0.000 1.031 48 I CA -0.663 60.593 61.300 -0.075 0.000 1.180 48 I CB 1.045 38.838 38.000 -0.344 0.000 1.336 48 I HN 0.572 nan 8.210 nan 0.000 0.467 49 D N 6.307 126.848 120.400 0.236 0.000 2.500 49 D HA 0.119 4.760 4.640 0.001 0.000 0.219 49 D C -0.175 176.420 176.300 0.491 0.000 1.137 49 D CA -0.212 53.994 54.000 0.344 0.000 0.946 49 D CB 0.353 41.396 40.800 0.405 0.000 1.022 49 D HN 0.206 nan 8.370 nan 0.000 0.518 50 Y N 2.231 122.783 120.300 0.420 0.000 2.746 50 Y HA 0.252 4.802 4.550 0.001 0.000 0.312 50 Y C 1.853 177.953 175.900 0.333 0.000 1.117 50 Y CA -0.493 57.879 58.100 0.452 0.000 1.324 50 Y CB -0.051 38.789 38.460 0.633 0.000 1.173 50 Y HN 0.315 nan 8.280 nan 0.000 0.529 51 R N -0.283 120.451 120.500 0.391 0.000 2.105 51 R HA -0.157 4.184 4.340 0.001 0.000 0.239 51 R C 2.287 178.724 176.300 0.229 0.000 1.135 51 R CA 1.857 58.104 56.100 0.245 0.000 0.967 51 R CB -0.019 30.389 30.300 0.180 0.000 0.861 51 R HN 0.339 nan 8.270 nan 0.000 0.442 52 S N -0.189 115.672 115.700 0.269 0.000 2.406 52 S HA -0.082 4.389 4.470 0.001 0.000 0.224 52 S C 1.786 176.559 174.600 0.287 0.000 1.030 52 S CA 0.389 58.733 58.200 0.240 0.000 0.958 52 S CB -0.367 62.968 63.200 0.225 0.000 0.811 52 S HN 0.272 nan 8.310 nan 0.000 0.489 53 F N 3.333 123.374 119.950 0.151 0.000 2.128 53 F HA 0.216 4.743 4.527 0.002 0.000 0.295 53 F C 1.147 176.997 175.800 0.085 0.000 1.100 53 F CA 0.843 58.893 58.000 0.083 0.000 1.260 53 F CB -0.159 38.784 39.000 -0.096 0.000 1.009 53 F HN 0.314 nan 8.300 nan 0.000 0.476 54 L N -3.325 117.898 121.223 -0.000 0.000 3.510 54 L HA 0.447 4.787 4.340 0.001 0.000 0.324 54 L C -0.668 176.229 176.870 0.045 0.000 1.307 54 L CA -0.636 54.141 54.840 -0.105 0.000 1.011 54 L CB -0.242 41.693 42.059 -0.207 0.000 1.422 54 L HN -0.088 nan 8.230 nan 0.000 0.617 55 D N 0.112 120.571 120.400 0.098 0.000 2.870 55 D HA -0.199 4.442 4.640 0.001 0.000 0.228 55 D C -0.087 176.234 176.300 0.034 0.000 1.147 55 D CA 1.059 55.101 54.000 0.071 0.000 0.757 55 D CB -0.786 40.031 40.800 0.028 0.000 1.091 55 D HN 0.683 nan 8.370 nan 0.000 0.429 56 K N -0.313 120.130 120.400 0.072 0.000 2.502 56 K HA 0.651 4.971 4.320 0.001 0.000 0.257 56 K C -0.899 175.676 176.600 -0.041 0.000 0.938 56 K CA -0.976 55.237 56.287 -0.124 0.000 0.819 56 K CB 2.657 34.903 32.500 -0.425 0.000 1.333 56 K HN -0.025 nan 8.250 nan 0.000 0.434 57 L N 1.777 122.900 121.223 -0.167 0.000 2.381 57 L HA 0.532 4.873 4.340 0.001 0.000 0.274 57 L C -1.756 175.059 176.870 -0.092 0.000 0.988 57 L CA -0.198 54.646 54.840 0.007 0.000 0.824 57 L CB 1.049 43.129 42.059 0.034 0.000 1.263 57 L HN 0.610 nan 8.230 nan 0.000 0.410 58 W N 5.594 126.885 121.300 -0.014 0.000 2.329 58 W HA 0.359 5.020 4.660 0.002 0.000 0.312 58 W C 0.497 176.966 176.519 -0.084 0.000 1.054 58 W CA -0.424 56.900 57.345 -0.035 0.000 1.245 58 W CB 1.835 31.273 29.460 -0.036 0.000 1.255 58 W HN 0.754 nan 8.180 nan 0.000 0.436 59 E N 2.517 122.772 120.200 0.093 0.000 2.230 59 E HA 0.047 4.397 4.350 0.001 0.000 0.192 59 E C 0.945 177.517 176.600 -0.047 0.000 0.987 59 E CA 0.469 56.855 56.400 -0.023 0.000 0.841 59 E CB 0.432 30.104 29.700 -0.046 0.000 0.783 59 E HN 0.297 nan 8.360 nan 0.000 0.481 60 A N 1.275 124.107 122.820 0.020 0.000 3.453 60 A HA 0.266 4.587 4.320 0.001 0.000 0.262 60 A C -0.476 177.126 177.584 0.029 0.000 1.026 60 A CA -0.469 51.562 52.037 -0.011 0.000 0.938 60 A CB -0.053 18.936 19.000 -0.018 0.000 1.246 60 A HN 0.108 nan 8.150 nan 0.000 0.546 61 M N 1.977 121.589 119.600 0.021 0.000 2.184 61 M HA 0.309 4.789 4.480 0.001 0.000 0.351 61 M C -2.578 173.715 176.300 -0.012 0.000 1.395 61 M CA -1.497 53.808 55.300 0.008 0.000 1.117 61 M CB 0.714 33.238 32.600 -0.125 0.000 1.708 61 M HN 0.139 nan 8.290 nan 0.000 0.468 62 P HA 0.059 nan 4.420 nan 0.000 0.269 62 P C -0.266 177.064 177.300 0.050 0.000 1.209 62 P CA 0.075 63.190 63.100 0.026 0.000 0.776 62 P CB 0.674 32.394 31.700 0.033 0.000 0.876 63 A N 3.481 126.337 122.820 0.059 0.000 1.884 63 A HA -0.274 4.047 4.320 0.001 0.000 0.219 63 A C 1.977 179.636 177.584 0.124 0.000 1.197 63 A CA 1.751 53.857 52.037 0.115 0.000 0.637 63 A CB -1.162 17.899 19.000 0.102 0.000 0.827 63 A HN 0.510 nan 8.150 nan 0.000 0.450 64 E N -0.310 119.931 120.200 0.069 0.000 2.153 64 E HA -0.144 4.207 4.350 0.001 0.000 0.194 64 E C 1.988 178.588 176.600 0.001 0.000 0.988 64 E CA 1.042 57.463 56.400 0.035 0.000 0.811 64 E CB -0.251 29.464 29.700 0.025 0.000 0.746 64 E HN 0.627 nan 8.360 nan 0.000 0.466 65 E N -0.177 120.033 120.200 0.017 0.000 2.107 65 E HA -0.117 4.234 4.350 0.001 0.000 0.191 65 E C 1.885 178.442 176.600 -0.071 0.000 0.982 65 E CA 0.294 56.684 56.400 -0.015 0.000 0.809 65 E CB -0.412 29.295 29.700 0.012 0.000 0.756 65 E HN 0.236 nan 8.360 nan 0.000 0.459 66 F N 1.480 121.328 119.950 -0.169 0.000 2.113 66 F HA -0.166 4.362 4.527 0.001 0.000 0.297 66 F C 2.179 177.842 175.800 -0.228 0.000 1.103 66 F CA 0.865 58.735 58.000 -0.217 0.000 1.248 66 F CB -0.353 38.581 39.000 -0.110 0.000 0.999 66 F HN -0.218 nan 8.300 nan 0.000 0.475 67 V N 0.441 120.215 119.914 -0.232 0.000 2.407 67 V HA -0.237 3.884 4.120 0.001 0.000 0.248 67 V C 2.754 178.535 176.094 -0.522 0.000 1.055 67 V CA 1.880 63.956 62.300 -0.372 0.000 1.049 67 V CB -1.697 30.057 31.823 -0.115 0.000 0.662 67 V HN 0.544 nan 8.190 nan 0.000 0.455 68 G N -0.814 107.778 108.800 -0.346 0.000 2.422 68 G HA2 -0.322 3.638 3.960 0.001 0.000 0.218 68 G HA3 -0.322 3.638 3.960 0.001 0.000 0.218 68 G C 1.622 176.289 174.900 -0.388 0.000 1.146 68 G CA 1.179 46.097 45.100 -0.303 0.000 0.769 68 G HN 0.476 nan 8.290 nan 0.000 0.547 69 M N 1.082 120.369 119.600 -0.523 0.000 2.077 69 M HA -0.068 4.413 4.480 0.001 0.000 0.261 69 M C 2.688 178.458 176.300 -0.882 0.000 1.070 69 M CA 2.096 56.898 55.300 -0.830 0.000 1.125 69 M CB -0.155 31.855 32.600 -0.983 0.000 1.339 69 M HN 0.162 nan 8.290 nan 0.000 0.409 70 V N -1.164 118.170 119.914 -0.967 0.000 2.490 70 V HA -0.124 3.997 4.120 0.001 0.000 0.250 70 V C 2.031 177.519 176.094 -1.010 0.000 1.061 70 V CA 1.980 63.684 62.300 -0.994 0.000 1.064 70 V CB -1.807 29.279 31.823 -1.227 0.000 0.670 70 V HN 0.709 nan 8.190 nan 0.000 0.461 71 S N 0.003 114.974 115.700 -1.215 0.000 2.603 71 S HA 0.124 4.595 4.470 0.001 0.000 0.220 71 S C 1.150 175.418 174.600 -0.552 0.000 0.967 71 S CA 0.477 57.880 58.200 -1.327 0.000 0.920 71 S CB -0.617 61.445 63.200 -1.897 0.000 0.773 71 S HN 0.713 nan 8.310 nan 0.000 0.529 72 S N 1.435 116.910 115.700 -0.374 0.000 2.566 72 S HA 0.149 4.620 4.470 0.001 0.000 0.280 72 S C 1.298 175.888 174.600 -0.016 0.000 1.343 72 S CA -0.483 57.660 58.200 -0.094 0.000 1.036 72 S CB 0.418 63.691 63.200 0.122 0.000 0.866 72 S HN 0.313 nan 8.310 nan 0.000 0.526 73 K N 2.501 122.922 120.400 0.035 0.000 2.209 73 K HA -0.063 4.258 4.320 0.001 0.000 0.204 73 K C 1.745 178.406 176.600 0.100 0.000 1.048 73 K CA 1.410 57.733 56.287 0.060 0.000 0.940 73 K CB -0.252 32.276 32.500 0.046 0.000 0.729 73 K HN 0.708 nan 8.250 nan 0.000 0.451 74 Q N 0.319 120.202 119.800 0.138 0.000 2.403 74 Q HA 0.051 4.392 4.340 0.001 0.000 0.203 74 Q C 1.167 177.334 176.000 0.278 0.000 0.932 74 Q CA 0.299 56.217 55.803 0.192 0.000 0.945 74 Q CB 0.442 29.292 28.738 0.187 0.000 1.045 74 Q HN 0.024 nan 8.270 nan 0.000 0.511 75 V N -0.520 119.514 119.914 0.200 0.000 6.561 75 V HA 0.061 4.182 4.120 0.001 0.000 0.157 75 V C 1.358 177.587 176.094 0.225 0.000 1.389 75 V CA -0.388 62.016 62.300 0.173 0.000 1.058 75 V CB -0.155 31.571 31.823 -0.161 0.000 2.168 75 V HN 0.071 nan 8.190 nan 0.000 0.310 76 L N 0.880 122.131 121.223 0.047 0.000 2.558 76 L HA 0.230 4.571 4.340 0.001 0.000 0.225 76 L C 2.025 179.024 176.870 0.216 0.000 1.128 76 L CA 0.987 55.925 54.840 0.162 0.000 0.868 76 L CB -0.535 41.614 42.059 0.149 0.000 1.006 76 L HN 0.719 nan 8.230 nan 0.000 0.454 77 G N -0.759 108.098 108.800 0.095 0.000 3.061 77 G HA2 -0.131 3.830 3.960 0.001 0.000 0.208 77 G HA3 -0.131 3.830 3.960 0.001 0.000 0.208 77 G C 0.070 175.048 174.900 0.130 0.000 1.175 77 G CA -0.108 45.077 45.100 0.142 0.000 0.812 77 G HN 0.142 nan 8.290 nan 0.000 0.523 78 D N 0.566 121.046 120.400 0.133 0.000 2.313 78 D HA 0.215 4.856 4.640 0.001 0.000 0.239 78 D C -1.111 175.246 176.300 0.095 0.000 1.142 78 D CA -2.449 51.614 54.000 0.107 0.000 0.847 78 D CB 2.201 43.069 40.800 0.114 0.000 1.082 78 D HN 0.013 nan 8.370 nan 0.000 0.480 79 P HA -0.074 nan 4.420 nan 0.000 0.230 79 P C 0.797 178.101 177.300 0.007 0.000 1.158 79 P CA 0.785 63.902 63.100 0.029 0.000 0.769 79 P CB 0.043 31.751 31.700 0.013 0.000 0.807 80 T N -3.639 110.942 114.554 0.045 0.000 3.122 80 T HA 0.254 4.605 4.350 0.001 0.000 0.250 80 T C 0.389 175.197 174.700 0.180 0.000 1.067 80 T CA -0.402 61.744 62.100 0.076 0.000 0.966 80 T CB -0.444 68.481 68.868 0.095 0.000 1.002 80 T HN -0.074 nan 8.240 nan 0.000 0.542 81 L N 1.806 123.114 121.223 0.143 0.000 2.322 81 L HA 0.708 5.049 4.340 0.001 0.000 0.281 81 L C -0.820 176.148 176.870 0.163 0.000 1.014 81 L CA -0.751 54.193 54.840 0.173 0.000 0.815 81 L CB 1.381 43.534 42.059 0.156 0.000 1.247 81 L HN -0.086 nan 8.230 nan 0.000 0.421 82 R N 2.668 123.285 120.500 0.195 0.000 2.670 82 R HA 0.789 5.130 4.340 0.001 0.000 0.289 82 R C -0.790 175.550 176.300 0.068 0.000 0.965 82 R CA -0.364 55.815 56.100 0.132 0.000 0.899 82 R CB 2.002 32.413 30.300 0.185 0.000 1.173 82 R HN 0.891 nan 8.270 nan 0.000 0.456 83 T N -1.639 112.919 114.554 0.007 0.000 2.787 83 T HA 0.462 4.813 4.350 0.001 0.000 0.297 83 T C -0.961 173.659 174.700 -0.133 0.000 1.221 83 T CA -0.881 61.138 62.100 -0.135 0.000 1.006 83 T CB 2.499 71.325 68.868 -0.071 0.000 1.328 83 T HN 0.387 nan 8.240 nan 0.000 0.509 84 Q N 0.444 120.084 119.800 -0.267 0.000 2.374 84 Q HA 0.264 4.605 4.340 0.001 0.000 0.250 84 Q C -1.710 174.155 176.000 -0.225 0.000 0.918 84 Q CA -0.493 55.219 55.803 -0.151 0.000 0.778 84 Q CB 0.911 29.561 28.738 -0.146 0.000 1.328 84 Q HN 0.888 nan 8.270 nan 0.000 0.445 85 H N 3.279 122.287 119.070 -0.104 0.000 2.855 85 H HA 0.186 4.743 4.556 0.001 0.000 0.238 85 H C -0.977 174.346 175.328 -0.008 0.000 1.847 85 H CA -0.007 55.982 56.048 -0.097 0.000 1.368 85 H CB -0.300 29.291 29.762 -0.285 0.000 1.758 85 H HN 0.358 nan 8.280 nan 0.000 0.546 86 F N 2.270 122.159 119.950 -0.102 0.000 2.502 86 F HA 0.166 4.694 4.527 0.001 0.000 0.371 86 F C 0.093 175.884 175.800 -0.015 0.000 1.083 86 F CA -0.702 57.260 58.000 -0.064 0.000 1.174 86 F CB 0.037 38.984 39.000 -0.089 0.000 1.096 86 F HN 0.295 nan 8.300 nan 0.000 0.545 87 I N 6.050 126.425 120.570 -0.326 0.000 2.342 87 I HA 0.358 4.529 4.170 0.001 0.000 0.291 87 I C 0.821 176.761 176.117 -0.295 0.000 1.010 87 I CA 0.026 61.195 61.300 -0.219 0.000 1.308 87 I CB 0.781 38.673 38.000 -0.180 0.000 1.400 87 I HN 0.705 nan 8.210 nan 0.000 0.488 88 G N 3.850 112.584 108.800 -0.110 0.000 3.271 88 G HA2 0.495 4.456 3.960 0.001 0.000 0.174 88 G HA3 0.495 4.456 3.960 0.001 0.000 0.174 88 G C 0.227 175.112 174.900 -0.025 0.000 1.385 88 G CA -0.507 44.559 45.100 -0.057 0.000 0.979 88 G HN 0.715 nan 8.290 nan 0.000 0.610 89 G N -0.638 108.161 108.800 -0.002 0.000 2.353 89 G HA2 0.422 4.383 3.960 0.001 0.000 0.239 89 G HA3 0.422 4.383 3.960 0.001 0.000 0.239 89 G C -0.470 174.392 174.900 -0.064 0.000 1.295 89 G CA 0.518 45.608 45.100 -0.016 0.000 0.884 89 G HN 0.492 nan 8.290 nan 0.000 0.537 90 T N 1.793 116.283 114.554 -0.108 0.000 2.921 90 T HA 0.595 4.946 4.350 0.001 0.000 0.297 90 T C 0.021 174.476 174.700 -0.409 0.000 1.013 90 T CA -0.680 61.229 62.100 -0.318 0.000 0.990 90 T CB 1.671 70.351 68.868 -0.313 0.000 1.023 90 T HN 0.909 nan 8.240 nan 0.000 0.447 91 R N 1.095 121.279 120.500 -0.525 0.000 2.854 91 R HA 0.817 5.158 4.340 0.001 0.000 0.271 91 R C -1.753 174.251 176.300 -0.494 0.000 0.994 91 R CA -1.067 54.818 56.100 -0.360 0.000 0.945 91 R CB 1.704 31.918 30.300 -0.143 0.000 1.194 91 R HN 0.517 nan 8.270 nan 0.000 0.476 92 W N 0.073 121.393 121.300 0.034 0.000 2.882 92 W HA 0.488 5.148 4.660 0.001 0.000 0.345 92 W C -0.702 175.854 176.519 0.061 0.000 1.125 92 W CA -0.665 56.693 57.345 0.020 0.000 1.167 92 W CB 2.147 31.587 29.460 -0.033 0.000 1.431 92 W HN 0.485 nan 8.180 nan 0.000 0.543 93 E N 1.631 122.018 120.200 0.313 0.000 2.281 93 E HA 0.162 4.513 4.350 0.001 0.000 0.266 93 E C -1.087 175.614 176.600 0.170 0.000 0.893 93 E CA -1.059 55.474 56.400 0.222 0.000 0.798 93 E CB 2.000 31.853 29.700 0.255 0.000 1.245 93 E HN 0.251 nan 8.360 nan 0.000 0.410 94 K N 2.708 123.185 120.400 0.128 0.000 2.312 94 K HA 0.184 4.505 4.320 0.001 0.000 0.287 94 K C 0.429 177.104 176.600 0.125 0.000 1.062 94 K CA -0.129 56.224 56.287 0.109 0.000 0.934 94 K CB 0.904 33.455 32.500 0.085 0.000 1.027 94 K HN 0.274 nan 8.250 nan 0.000 0.478 95 V N 2.328 122.329 119.914 0.144 0.000 2.575 95 V HA -0.033 4.088 4.120 0.001 0.000 0.242 95 V C 0.441 176.605 176.094 0.117 0.000 1.045 95 V CA 1.305 63.685 62.300 0.133 0.000 1.065 95 V CB 0.251 32.164 31.823 0.150 0.000 0.717 95 V HN 0.975 nan 8.190 nan 0.000 0.467 96 S N -2.253 113.530 115.700 0.139 0.000 2.672 96 S HA 0.321 4.792 4.470 0.001 0.000 0.271 96 S C 0.192 174.888 174.600 0.161 0.000 1.171 96 S CA -0.591 57.681 58.200 0.120 0.000 0.817 96 S CB 1.384 64.639 63.200 0.091 0.000 1.150 96 S HN 0.006 nan 8.310 nan 0.000 0.478 97 E N 1.250 121.523 120.200 0.122 0.000 2.333 97 E HA -0.086 4.265 4.350 0.001 0.000 0.198 97 E C 0.646 177.334 176.600 0.147 0.000 1.007 97 E CA 1.539 58.019 56.400 0.133 0.000 0.845 97 E CB -0.276 29.464 29.700 0.067 0.000 0.766 97 E HN 0.785 nan 8.360 nan 0.000 0.507 98 D N -0.709 119.765 120.400 0.123 0.000 2.503 98 D HA 0.043 4.684 4.640 0.001 0.000 0.218 98 D C -0.239 176.195 176.300 0.224 0.000 1.183 98 D CA -0.071 53.932 54.000 0.005 0.000 0.827 98 D CB 0.209 40.956 40.800 -0.089 0.000 1.034 98 D HN -0.036 nan 8.370 nan 0.000 0.510 99 E N 0.249 120.688 120.200 0.398 0.000 2.260 99 E HA 0.515 4.866 4.350 0.001 0.000 0.266 99 E C -1.353 175.464 176.600 0.362 0.000 0.887 99 E CA -0.823 55.818 56.400 0.403 0.000 0.777 99 E CB 3.034 32.865 29.700 0.217 0.000 1.205 99 E HN -0.122 nan 8.360 nan 0.000 0.414 100 V N 4.093 124.206 119.914 0.331 0.000 2.735 100 V HA 0.496 4.617 4.120 0.001 0.000 0.310 100 V C -0.440 175.804 176.094 0.250 0.000 1.061 100 V CA -0.698 61.690 62.300 0.147 0.000 0.913 100 V CB 2.046 33.711 31.823 -0.263 0.000 1.005 100 V HN 0.603 nan 8.190 nan 0.000 0.428 101 I N 2.722 123.394 120.570 0.170 0.000 2.404 101 I HA 0.652 4.823 4.170 0.001 0.000 0.293 101 I C 0.592 176.685 176.117 -0.040 0.000 0.992 101 I CA -0.303 60.984 61.300 -0.021 0.000 1.149 101 I CB 1.915 39.797 38.000 -0.196 0.000 1.315 101 I HN 0.737 nan 8.210 nan 0.000 0.446 102 G N 5.253 113.962 108.800 -0.151 0.000 2.416 102 G HA2 0.556 4.517 3.960 0.001 0.000 0.324 102 G HA3 0.556 4.517 3.960 0.001 0.000 0.324 102 G C -1.514 172.718 174.900 -1.113 0.000 1.194 102 G CA -0.258 44.512 45.100 -0.549 0.000 0.922 102 G HN 0.391 nan 8.290 nan 0.000 0.467 103 Y N 2.494 122.238 120.300 -0.926 0.000 2.342 103 Y HA 0.372 4.923 4.550 0.001 0.000 0.338 103 Y C 0.523 175.908 175.900 -0.859 0.000 0.965 103 Y CA -0.572 57.110 58.100 -0.696 0.000 1.159 103 Y CB 1.149 39.361 38.460 -0.412 0.000 1.157 103 Y HN 0.428 nan 8.280 nan 0.000 0.486 104 H N 2.758 121.640 119.070 -0.313 0.000 2.529 104 H HA 0.290 4.847 4.556 0.001 0.000 0.348 104 H C -0.812 174.415 175.328 -0.168 0.000 1.079 104 H CA -0.994 54.878 56.048 -0.295 0.000 1.198 104 H CB 1.669 31.187 29.762 -0.408 0.000 1.521 104 H HN 0.641 nan 8.280 nan 0.000 0.514 105 Q N 1.896 121.701 119.800 0.007 0.000 2.314 105 Q HA 0.333 4.674 4.340 0.001 0.000 0.258 105 Q C -0.723 175.297 176.000 0.033 0.000 0.954 105 Q CA -0.435 55.381 55.803 0.021 0.000 0.890 105 Q CB 1.282 30.038 28.738 0.029 0.000 1.210 105 Q HN 0.261 nan 8.270 nan 0.000 0.410 106 L N 2.242 123.486 121.223 0.035 0.000 2.408 106 L HA 0.449 4.790 4.340 0.001 0.000 0.268 106 L C -0.846 176.015 176.870 -0.015 0.000 0.986 106 L CA -0.228 54.635 54.840 0.038 0.000 0.820 106 L CB 1.936 44.039 42.059 0.073 0.000 1.303 106 L HN 0.458 nan 8.230 nan 0.000 0.411 107 R N 3.481 123.978 120.500 -0.005 0.000 2.435 107 R HA 0.627 4.968 4.340 0.001 0.000 0.308 107 R C -1.959 174.226 176.300 -0.192 0.000 0.975 107 R CA -0.416 55.601 56.100 -0.138 0.000 0.867 107 R CB 1.497 31.776 30.300 -0.035 0.000 1.171 107 R HN 0.416 nan 8.270 nan 0.000 0.470 108 V N 6.997 126.715 119.914 -0.328 0.000 2.266 108 V HA 0.331 4.451 4.120 0.001 0.000 0.271 108 V C -2.052 173.775 176.094 -0.444 0.000 1.032 108 V CA -1.704 60.340 62.300 -0.427 0.000 0.806 108 V CB 1.186 32.724 31.823 -0.476 0.000 1.052 108 V HN 0.639 nan 8.190 nan 0.000 0.449 109 P HA 0.338 nan 4.420 nan 0.000 0.275 109 P C -0.959 176.127 177.300 -0.355 0.000 1.227 109 P CA -0.017 62.797 63.100 -0.476 0.000 0.781 109 P CB 0.912 32.125 31.700 -0.811 0.000 0.906 110 H N 0.014 119.176 119.070 0.153 0.000 2.679 110 H HA 0.524 5.081 4.556 0.002 0.000 0.360 110 H C -0.328 175.039 175.328 0.064 0.000 1.105 110 H CA -0.453 55.645 56.048 0.083 0.000 1.196 110 H CB 2.073 31.875 29.762 0.066 0.000 1.636 110 H HN 0.342 nan 8.280 nan 0.000 0.531 111 Q N 2.504 122.369 119.800 0.108 0.000 2.274 111 Q HA 0.440 4.781 4.340 0.001 0.000 0.268 111 Q C -1.115 174.868 176.000 -0.030 0.000 1.015 111 Q CA -0.854 54.930 55.803 -0.033 0.000 0.775 111 Q CB 1.431 30.111 28.738 -0.097 0.000 1.256 111 Q HN 0.598 nan 8.270 nan 0.000 0.442 112 R N 2.448 122.869 120.500 -0.132 0.000 2.532 112 R HA 0.476 4.817 4.340 0.001 0.000 0.295 112 R C -1.197 175.009 176.300 -0.156 0.000 0.968 112 R CA -0.491 55.590 56.100 -0.032 0.000 0.916 112 R CB 1.204 31.479 30.300 -0.042 0.000 1.124 112 R HN 0.505 nan 8.270 nan 0.000 0.463 113 Y N 0.448 120.736 120.300 -0.020 0.000 2.549 113 Y HA 0.218 4.769 4.550 0.001 0.000 0.339 113 Y C 1.376 177.266 175.900 -0.016 0.000 1.053 113 Y CA -1.018 57.070 58.100 -0.020 0.000 1.105 113 Y CB 1.323 39.773 38.460 -0.016 0.000 1.258 113 Y HN 0.471 nan 8.280 nan 0.000 0.478 114 K N 0.186 120.672 120.400 0.143 0.000 2.063 114 K HA -0.152 4.169 4.320 0.001 0.000 0.208 114 K C -0.647 175.995 176.600 0.071 0.000 1.048 114 K CA 2.251 58.584 56.287 0.075 0.000 0.928 114 K CB 0.021 32.552 32.500 0.051 0.000 0.713 114 K HN 0.952 nan 8.250 nan 0.000 0.442 115 D N -3.762 116.686 120.400 0.080 0.000 2.677 115 D HA -0.027 4.614 4.640 0.001 0.000 0.298 115 D C 0.347 176.653 176.300 0.009 0.000 1.250 115 D CA -0.297 53.727 54.000 0.040 0.000 0.888 115 D CB 0.728 41.542 40.800 0.023 0.000 1.397 115 D HN -0.033 nan 8.370 nan 0.000 0.461 116 T N -3.513 111.032 114.554 -0.016 0.000 3.098 116 T HA -0.110 4.241 4.350 0.001 0.000 0.266 116 T C 1.558 176.213 174.700 -0.076 0.000 1.145 116 T CA 1.534 63.601 62.100 -0.055 0.000 1.092 116 T CB -1.131 67.713 68.868 -0.039 0.000 0.908 116 T HN 0.619 nan 8.240 nan 0.000 0.526 117 T N -0.367 114.158 114.554 -0.049 0.000 3.035 117 T HA 0.055 4.406 4.350 0.001 0.000 0.268 117 T C 1.277 175.929 174.700 -0.080 0.000 1.109 117 T CA 0.408 62.480 62.100 -0.048 0.000 1.119 117 T CB -0.648 68.210 68.868 -0.017 0.000 0.900 117 T HN 0.332 nan 8.240 nan 0.000 0.503 118 M N -0.240 119.283 119.600 -0.128 0.000 2.576 118 M HA -0.156 4.325 4.480 0.001 0.000 0.200 118 M C 0.314 176.622 176.300 0.014 0.000 0.487 118 M CA 0.658 55.790 55.300 -0.279 0.000 0.553 118 M CB -1.789 30.532 32.600 -0.465 0.000 2.042 118 M HN 0.363 nan 8.290 nan 0.000 0.758 119 K N 0.392 120.848 120.400 0.093 0.000 2.308 119 K HA 0.238 4.559 4.320 0.001 0.000 0.197 119 K C 0.766 177.449 176.600 0.138 0.000 1.049 119 K CA 0.542 56.892 56.287 0.104 0.000 0.991 119 K CB 0.773 33.302 32.500 0.048 0.000 0.836 119 K HN 0.667 nan 8.250 nan 0.000 0.500 120 E N 1.168 121.472 120.200 0.173 0.000 2.218 120 E HA 0.223 4.574 4.350 0.001 0.000 0.263 120 E C -1.221 175.395 176.600 0.027 0.000 0.879 120 E CA -0.401 56.049 56.400 0.083 0.000 0.762 120 E CB 1.713 31.438 29.700 0.042 0.000 1.166 120 E HN -0.285 nan 8.360 nan 0.000 0.415 121 V N 4.244 124.071 119.914 -0.145 0.000 2.488 121 V HA 0.081 4.202 4.120 0.001 0.000 0.277 121 V C 1.282 177.249 176.094 -0.211 0.000 1.046 121 V CA 0.557 62.633 62.300 -0.372 0.000 0.986 121 V CB 1.099 32.668 31.823 -0.424 0.000 0.989 121 V HN 0.942 nan 8.190 nan 0.000 0.475 122 T N 1.127 115.567 114.554 -0.191 0.000 3.001 122 T HA 0.407 4.758 4.350 0.001 0.000 0.251 122 T C 0.195 174.821 174.700 -0.123 0.000 1.040 122 T CA 0.053 62.085 62.100 -0.114 0.000 0.985 122 T CB 0.353 69.185 68.868 -0.061 0.000 1.011 122 T HN 0.459 nan 8.240 nan 0.000 0.509 123 M N 0.241 119.740 119.600 -0.168 0.000 2.605 123 M HA 0.472 4.953 4.480 0.001 0.000 0.281 123 M C -2.366 173.823 176.300 -0.184 0.000 1.166 123 M CA -0.558 54.653 55.300 -0.148 0.000 0.875 123 M CB 2.246 34.779 32.600 -0.112 0.000 1.732 123 M HN -0.046 nan 8.290 nan 0.000 0.504 124 K N 0.909 121.204 120.400 -0.176 0.000 2.508 124 K HA 0.889 5.210 4.320 0.001 0.000 0.260 124 K C -1.057 175.514 176.600 -0.048 0.000 0.949 124 K CA -1.008 55.164 56.287 -0.191 0.000 0.834 124 K CB 2.643 34.805 32.500 -0.564 0.000 1.365 124 K HN 0.822 nan 8.250 nan 0.000 0.437 125 G N 1.828 110.664 108.800 0.060 0.000 2.193 125 G HA2 0.231 4.192 3.960 0.001 0.000 0.305 125 G HA3 0.231 4.192 3.960 0.001 0.000 0.305 125 G C -1.862 173.302 174.900 0.440 0.000 1.427 125 G CA -0.641 44.580 45.100 0.202 0.000 1.137 125 G HN 0.644 nan 8.290 nan 0.000 0.576 126 H N 1.254 120.464 119.070 0.232 0.000 2.551 126 H HA 0.640 5.197 4.556 0.001 0.000 0.321 126 H C 0.438 175.502 175.328 -0.441 0.000 1.028 126 H CA -0.583 55.439 56.048 -0.043 0.000 1.215 126 H CB 2.088 31.801 29.762 -0.082 0.000 1.414 126 H HN 0.723 nan 8.280 nan 0.000 0.480 127 A N 3.145 125.654 122.820 -0.520 0.000 2.331 127 A HA 0.267 4.587 4.320 0.001 0.000 0.283 127 A C -0.736 176.336 177.584 -0.855 0.000 1.142 127 A CA -0.555 50.962 52.037 -0.866 0.000 0.812 127 A CB -0.084 18.186 19.000 -1.217 0.000 1.074 127 A HN 0.798 nan 8.150 nan 0.000 0.497 128 H N 0.955 119.713 119.070 -0.519 0.000 2.595 128 H HA 0.584 5.141 4.556 0.001 0.000 0.313 128 H C -0.048 175.132 175.328 -0.247 0.000 1.023 128 H CA 0.121 55.908 56.048 -0.434 0.000 1.218 128 H CB 1.545 30.848 29.762 -0.765 0.000 1.403 128 H HN 0.587 nan 8.280 nan 0.000 0.477 129 S N 2.033 117.691 115.700 -0.070 0.000 2.599 129 S HA 0.816 5.286 4.470 0.001 0.000 0.287 129 S C -0.963 173.654 174.600 0.029 0.000 1.105 129 S CA -0.685 57.509 58.200 -0.010 0.000 0.899 129 S CB 1.044 64.232 63.200 -0.021 0.000 1.100 129 S HN 0.713 nan 8.310 nan 0.000 0.482 130 A N 3.393 126.240 122.820 0.045 0.000 2.394 130 A HA 0.493 4.813 4.320 0.001 0.000 0.333 130 A C -0.281 177.322 177.584 0.031 0.000 1.397 130 A CA -0.672 51.389 52.037 0.040 0.000 0.884 130 A CB -0.173 18.860 19.000 0.054 0.000 1.147 130 A HN 0.831 nan 8.150 nan 0.000 0.505 131 N N 1.882 120.578 118.700 -0.006 0.000 2.472 131 N HA 0.372 5.113 4.740 0.001 0.000 0.277 131 N C -1.109 174.281 175.510 -0.199 0.000 1.081 131 N CA -0.238 52.786 53.050 -0.043 0.000 0.973 131 N CB 1.613 40.069 38.487 -0.051 0.000 1.105 131 N HN 0.670 nan 8.380 nan 0.000 0.470 132 L N 3.847 124.926 121.223 -0.241 0.000 2.305 132 L HA 0.367 4.708 4.340 0.001 0.000 0.284 132 L C -0.881 175.639 176.870 -0.583 0.000 1.013 132 L CA -0.625 53.868 54.840 -0.577 0.000 0.819 132 L CB 0.545 42.238 42.059 -0.609 0.000 1.227 132 L HN 0.584 nan 8.230 nan 0.000 0.417 133 H N 4.579 123.174 119.070 -0.791 0.000 2.469 133 H HA 0.314 4.871 4.556 0.001 0.000 0.342 133 H C -1.217 173.492 175.328 -1.033 0.000 1.115 133 H CA -0.884 54.644 56.048 -0.868 0.000 1.204 133 H CB 1.534 30.941 29.762 -0.591 0.000 1.492 133 H HN 0.528 nan 8.280 nan 0.000 0.499 134 W N 3.342 124.210 121.300 -0.719 0.000 2.390 134 W HA 0.208 4.869 4.660 0.002 0.000 0.312 134 W C -1.025 175.055 176.519 -0.731 0.000 1.123 134 W CA -0.612 56.406 57.345 -0.545 0.000 1.202 134 W CB 0.638 29.857 29.460 -0.402 0.000 1.251 134 W HN 0.560 nan 8.180 nan 0.000 0.511 135 Y N 1.553 121.941 120.300 0.147 0.000 2.409 135 Y HA 0.376 4.927 4.550 0.001 0.000 0.343 135 Y C 0.138 176.266 175.900 0.380 0.000 0.973 135 Y CA -1.057 57.172 58.100 0.215 0.000 1.064 135 Y CB 2.137 40.717 38.460 0.200 0.000 1.207 135 Y HN 0.190 nan 8.280 nan 0.000 0.452 136 K N 2.823 123.511 120.400 0.480 0.000 2.397 136 K HA 0.370 4.690 4.320 0.001 0.000 0.253 136 K C -1.217 175.426 176.600 0.071 0.000 0.932 136 K CA -0.926 55.533 56.287 0.287 0.000 0.795 136 K CB 1.354 33.909 32.500 0.091 0.000 1.159 136 K HN 0.637 nan 8.250 nan 0.000 0.424 137 K N 5.493 125.647 120.400 -0.410 0.000 2.285 137 K HA 0.284 4.605 4.320 0.001 0.000 0.286 137 K C -0.917 175.448 176.600 -0.391 0.000 1.072 137 K CA -0.274 55.504 56.287 -0.849 0.000 0.913 137 K CB 0.403 31.991 32.500 -1.519 0.000 1.067 137 K HN 0.515 nan 8.250 nan 0.000 0.479 138 I N 4.289 124.701 120.570 -0.263 0.000 2.410 138 I HA 0.105 4.276 4.170 0.001 0.000 0.286 138 I C -0.584 175.451 176.117 -0.138 0.000 1.009 138 I CA -0.685 60.524 61.300 -0.151 0.000 1.111 138 I CB 1.790 39.744 38.000 -0.076 0.000 1.262 138 I HN 0.714 nan 8.210 nan 0.000 0.443 139 D N 5.290 125.615 120.400 -0.124 0.000 2.689 139 D HA -0.185 4.455 4.640 0.001 0.000 0.237 139 D C 1.129 177.358 176.300 -0.118 0.000 1.148 139 D CA 1.629 55.570 54.000 -0.098 0.000 0.656 139 D CB -0.964 39.799 40.800 -0.062 0.000 1.050 139 D HN 1.166 nan 8.370 nan 0.000 0.426 140 G N -1.989 106.704 108.800 -0.178 0.000 2.155 140 G HA2 -0.264 3.697 3.960 0.001 0.000 0.257 140 G HA3 -0.264 3.697 3.960 0.001 0.000 0.257 140 G C 0.259 175.025 174.900 -0.224 0.000 0.983 140 G CA 0.403 45.383 45.100 -0.200 0.000 0.676 140 G HN 0.694 nan 8.290 nan 0.000 0.528 141 V N -0.379 119.392 119.914 -0.238 0.000 2.531 141 V HA 0.578 4.699 4.120 0.001 0.000 0.301 141 V C 0.038 176.024 176.094 -0.179 0.000 1.034 141 V CA -1.172 61.034 62.300 -0.155 0.000 0.865 141 V CB 1.417 33.214 31.823 -0.043 0.000 0.995 141 V HN 0.317 nan 8.190 nan 0.000 0.424 142 W N 4.924 126.224 121.300 -0.000 0.000 2.368 142 W HA 0.413 5.074 4.660 0.001 0.000 0.316 142 W C 0.504 177.084 176.519 0.102 0.000 1.375 142 W CA -0.145 57.218 57.345 0.031 0.000 1.261 142 W CB 0.614 30.047 29.460 -0.045 0.000 1.298 142 W HN 0.274 nan 8.180 nan 0.000 0.539 143 K N 3.740 124.372 120.400 0.387 0.000 2.267 143 K HA 0.345 4.666 4.320 0.001 0.000 0.246 143 K C -1.050 175.796 176.600 0.411 0.000 0.954 143 K CA -1.423 55.063 56.287 0.332 0.000 0.824 143 K CB 1.591 34.201 32.500 0.183 0.000 1.167 143 K HN 0.333 nan 8.250 nan 0.000 0.431 144 F N 1.677 121.746 119.950 0.198 0.000 2.466 144 F HA 0.219 4.747 4.527 0.002 0.000 0.363 144 F C 0.593 176.324 175.800 -0.114 0.000 1.109 144 F CA -0.052 57.942 58.000 -0.010 0.000 1.161 144 F CB 0.522 39.474 39.000 -0.079 0.000 1.117 144 F HN 0.624 nan 8.300 nan 0.000 0.539 145 A N 4.764 127.202 122.820 -0.637 0.000 2.500 145 A HA 0.667 4.988 4.320 0.001 0.000 0.267 145 A C 0.710 177.902 177.584 -0.654 0.000 1.290 145 A CA 0.353 52.104 52.037 -0.476 0.000 0.928 145 A CB -0.893 17.978 19.000 -0.215 0.000 1.066 145 A HN 1.438 nan 8.150 nan 0.000 0.516 146 G N -0.882 107.114 108.800 -1.339 0.000 2.347 146 G HA2 0.435 4.396 3.960 0.001 0.000 0.477 146 G HA3 0.435 4.396 3.960 0.001 0.000 0.477 146 G C -1.067 173.380 174.900 -0.756 0.000 1.349 146 G CA -0.337 44.262 45.100 -0.835 0.000 1.000 146 G HN 1.441 nan 8.290 nan 0.000 0.605 147 L N -2.634 118.448 121.223 -0.235 0.000 2.568 147 L HA 1.003 5.344 4.340 0.001 0.000 0.257 147 L C -1.011 175.836 176.870 -0.039 0.000 1.024 147 L CA -1.180 53.501 54.840 -0.265 0.000 0.854 147 L CB 2.545 44.537 42.059 -0.111 0.000 1.460 147 L HN 0.838 nan 8.230 nan 0.000 0.409 148 K N 2.736 123.043 120.400 -0.155 0.000 2.664 148 K HA 0.529 4.850 4.320 0.001 0.000 0.234 148 K C -2.865 173.787 176.600 0.086 0.000 0.980 148 K CA -1.451 54.866 56.287 0.050 0.000 0.996 148 K CB 2.008 34.489 32.500 -0.032 0.000 1.190 148 K HN 0.535 nan 8.250 nan 0.000 0.479 149 P HA 0.210 nan 4.420 nan 0.000 0.278 149 P C -1.078 176.308 177.300 0.143 0.000 1.258 149 P CA -0.212 62.986 63.100 0.162 0.000 0.811 149 P CB 1.047 32.845 31.700 0.162 0.000 1.063 150 D N 1.586 122.050 120.400 0.106 0.000 2.429 150 D HA 0.182 4.823 4.640 0.001 0.000 0.255 150 D C -0.555 175.802 176.300 0.095 0.000 1.257 150 D CA -0.378 53.691 54.000 0.115 0.000 0.890 150 D CB -0.200 40.663 40.800 0.104 0.000 1.267 150 D HN 0.001 nan 8.370 nan 0.000 0.521 151 I N 3.354 123.981 120.570 0.094 0.000 2.494 151 I HA 0.124 4.294 4.170 0.001 0.000 0.289 151 I C 1.614 177.810 176.117 0.132 0.000 1.106 151 I CA -0.018 61.314 61.300 0.053 0.000 1.369 151 I CB 0.666 38.693 38.000 0.046 0.000 1.410 151 I HN 0.221 nan 8.210 nan 0.000 0.523 152 R N 6.424 127.011 120.500 0.145 0.000 2.075 152 R HA 0.049 4.390 4.340 0.001 0.000 0.226 152 R C 0.008 176.551 176.300 0.406 0.000 1.114 152 R CA 1.227 57.485 56.100 0.264 0.000 0.972 152 R CB 0.198 30.700 30.300 0.336 0.000 0.869 152 R HN 0.822 nan 8.270 nan 0.000 0.437 153 W N -3.012 118.369 121.300 0.135 0.000 2.926 153 W HA 0.640 5.301 4.660 0.001 0.000 0.361 153 W C -1.024 175.648 176.519 0.255 0.000 1.195 153 W CA -1.062 56.375 57.345 0.153 0.000 1.177 153 W CB 0.273 29.779 29.460 0.077 0.000 1.453 153 W HN 0.013 nan 8.180 nan 0.000 0.571 154 G N 0.571 109.589 108.800 0.365 0.000 2.620 154 G HA2 0.467 4.428 3.960 0.001 0.000 0.301 154 G HA3 0.467 4.428 3.960 0.001 0.000 0.301 154 G C -1.876 173.184 174.900 0.266 0.000 1.347 154 G CA -0.776 44.405 45.100 0.135 0.000 0.971 154 G HN 0.534 nan 8.290 nan 0.000 0.488 155 E N 0.687 120.956 120.200 0.115 0.000 2.301 155 E HA 0.560 4.911 4.350 0.001 0.000 0.275 155 E C 0.025 176.569 176.600 -0.092 0.000 1.030 155 E CA -0.272 56.139 56.400 0.019 0.000 0.852 155 E CB 0.607 30.299 29.700 -0.013 0.000 1.060 155 E HN 0.371 nan 8.360 nan 0.000 0.401 156 F N 1.241 121.193 119.950 0.003 0.000 2.183 156 F HA -0.341 4.187 4.527 0.001 0.000 0.318 156 F C 0.199 176.004 175.800 0.008 0.000 0.915 156 F CA 1.087 59.053 58.000 -0.056 0.000 0.912 156 F CB -0.892 37.980 39.000 -0.212 0.000 4.135 156 F HN 0.538 nan 8.300 nan 0.000 0.137 157 D N 0.425 120.955 120.400 0.217 0.000 2.736 157 D HA 0.279 4.920 4.640 0.001 0.000 0.293 157 D C 0.626 176.984 176.300 0.096 0.000 1.241 157 D CA -0.232 53.841 54.000 0.121 0.000 0.965 157 D CB -0.277 40.556 40.800 0.055 0.000 0.992 157 D HN 0.321 nan 8.370 nan 0.000 0.510 158 F N 1.374 121.344 119.950 0.032 0.000 2.186 158 F HA -0.143 4.384 4.527 0.001 0.000 0.299 158 F C 1.492 177.300 175.800 0.013 0.000 1.090 158 F CA 1.312 59.308 58.000 -0.006 0.000 1.307 158 F CB 0.344 39.362 39.000 0.030 0.000 1.019 158 F HN -0.006 nan 8.300 nan 0.000 0.489 159 D N 0.057 120.377 120.400 -0.133 0.000 2.178 159 D HA -0.187 4.454 4.640 0.001 0.000 0.201 159 D C 2.308 178.477 176.300 -0.218 0.000 0.980 159 D CA 1.009 54.895 54.000 -0.190 0.000 0.842 159 D CB -0.395 40.401 40.800 -0.007 0.000 0.948 159 D HN 0.327 nan 8.370 nan 0.000 0.472 160 R N 0.279 120.678 120.500 -0.168 0.000 2.193 160 R HA -0.030 4.311 4.340 0.001 0.000 0.213 160 R C 2.079 178.249 176.300 -0.217 0.000 1.055 160 R CA 0.207 56.222 56.100 -0.142 0.000 0.995 160 R CB 0.056 30.307 30.300 -0.082 0.000 0.893 160 R HN 0.049 nan 8.270 nan 0.000 0.459 161 I N 0.383 120.733 120.570 -0.367 0.000 2.163 161 I HA -0.261 3.910 4.170 0.001 0.000 0.243 161 I C 0.816 176.576 176.117 -0.595 0.000 1.085 161 I CA 1.654 62.629 61.300 -0.541 0.000 1.347 161 I CB -0.576 36.938 38.000 -0.810 0.000 1.044 161 I HN 0.081 nan 8.210 nan 0.000 0.408 162 F N 0.620 120.426 119.950 -0.240 0.000 2.923 162 F HA 0.229 4.757 4.527 0.001 0.000 0.314 162 F C 1.751 177.493 175.800 -0.097 0.000 1.196 162 F CA -0.602 57.334 58.000 -0.107 0.000 1.320 162 F CB -0.527 38.457 39.000 -0.026 0.000 0.953 162 F HN 0.050 nan 8.300 nan 0.000 0.505 163 E N 0.693 120.896 120.200 0.006 0.000 2.048 163 E HA -0.242 4.108 4.350 0.001 0.000 0.202 163 E C 1.376 177.987 176.600 0.019 0.000 1.021 163 E CA 2.256 58.648 56.400 -0.014 0.000 0.825 163 E CB 0.200 29.879 29.700 -0.035 0.000 0.756 163 E HN 0.296 nan 8.360 nan 0.000 0.454 164 D N -0.907 119.519 120.400 0.043 0.000 2.097 164 D HA -0.097 4.544 4.640 0.001 0.000 0.197 164 D C 1.887 178.228 176.300 0.067 0.000 0.984 164 D CA 1.289 55.312 54.000 0.039 0.000 0.826 164 D CB -0.813 40.010 40.800 0.039 0.000 0.973 164 D HN 0.362 nan 8.370 nan 0.000 0.460 165 G N 0.839 109.741 108.800 0.170 0.000 2.440 165 G HA2 -0.296 3.665 3.960 0.001 0.000 0.218 165 G HA3 -0.296 3.665 3.960 0.001 0.000 0.218 165 G C 1.731 176.765 174.900 0.223 0.000 1.154 165 G CA 0.480 45.739 45.100 0.266 0.000 0.767 165 G HN 0.219 nan 8.290 nan 0.000 0.552 166 R N 0.265 120.821 120.500 0.093 0.000 2.092 166 R HA -0.015 4.326 4.340 0.001 0.000 0.231 166 R C 2.562 178.849 176.300 -0.022 0.000 1.119 166 R CA 1.359 57.423 56.100 -0.060 0.000 0.970 166 R CB -0.204 29.956 30.300 -0.234 0.000 0.864 166 R HN 0.497 nan 8.270 nan 0.000 0.440 167 E N -0.502 119.688 120.200 -0.017 0.000 2.047 167 E HA -0.122 4.229 4.350 0.001 0.000 0.191 167 E C 1.934 178.505 176.600 -0.048 0.000 0.987 167 E CA 1.565 57.946 56.400 -0.032 0.000 0.799 167 E CB -0.040 29.639 29.700 -0.035 0.000 0.752 167 E HN 0.224 nan 8.360 nan 0.000 0.449 168 T N 0.715 115.212 114.554 -0.095 0.000 2.643 168 T HA -0.126 4.225 4.350 0.001 0.000 0.264 168 T C 1.485 176.008 174.700 -0.294 0.000 1.045 168 T CA 1.259 63.199 62.100 -0.266 0.000 1.155 168 T CB -0.342 68.242 68.868 -0.474 0.000 0.863 168 T HN 0.070 nan 8.240 nan 0.000 0.420 169 F N 0.880 120.888 119.950 0.096 0.000 2.558 169 F HA 0.264 4.792 4.527 0.001 0.000 0.298 169 F C 2.359 178.320 175.800 0.268 0.000 1.119 169 F CA 0.259 58.386 58.000 0.210 0.000 1.451 169 F CB -0.315 38.819 39.000 0.224 0.000 1.091 169 F HN 0.222 nan 8.300 nan 0.000 0.563 170 G N -1.284 107.666 108.800 0.251 0.000 3.337 170 G HA2 0.021 3.982 3.960 0.001 0.000 0.246 170 G HA3 0.021 3.982 3.960 0.001 0.000 0.246 170 G C -0.077 174.853 174.900 0.049 0.000 1.131 170 G CA -0.223 44.964 45.100 0.146 0.000 0.773 170 G HN 0.177 nan 8.290 nan 0.000 0.544 171 D N 0.688 121.110 120.400 0.036 0.000 2.720 171 D HA -0.124 4.517 4.640 0.001 0.000 0.229 171 D C 0.676 176.966 176.300 -0.017 0.000 1.198 171 D CA 1.041 55.037 54.000 -0.006 0.000 0.639 171 D CB -0.133 40.663 40.800 -0.007 0.000 1.003 171 D HN 0.270 nan 8.370 nan 0.000 0.411 172 K N 0.000 120.387 120.400 -0.021 0.000 2.780 172 K HA 0.000 4.321 4.320 0.001 0.000 0.191 172 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 172 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543