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 2p0n_1_A DATA FIRST_RESID 9 DATA SEQUENCE VTFAEPIEXL YACHGKVRRF CGQVAXLSDY IAENGCNQIV LQTIRQIAQY DATA SEQUENCE FNVAAPLHHE DEEENFFPLL LQYAPQAQES VDELLRQHIG LHDNWAAVSA DATA SEQUENCE EFAKLEADNA YVPDEEAFKR FVAGYDVHLA IEEPLFDXGN TFIPKEKLTE DATA SEQUENCE IGEIXAARRR K 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 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.000 176.094 -0.157 0.000 1.182 9 V CA 0.000 62.232 62.300 -0.114 0.000 1.235 9 V CB 0.000 31.751 31.823 -0.120 0.000 1.184 10 T N 3.634 118.095 114.554 -0.156 0.000 2.887 10 T HA 0.635 4.985 4.350 -0.001 0.000 0.292 10 T C 0.213 174.797 174.700 -0.193 0.000 1.087 10 T CA -0.087 61.915 62.100 -0.164 0.000 1.009 10 T CB 1.472 70.313 68.868 -0.046 0.000 1.203 10 T HN 0.620 nan 8.240 nan 0.000 0.518 11 F N 1.591 121.525 119.950 -0.026 0.000 2.546 11 F HA 0.172 4.699 4.527 -0.001 0.000 0.298 11 F C 2.520 178.304 175.800 -0.027 0.000 1.120 11 F CA 0.799 58.781 58.000 -0.030 0.000 1.456 11 F CB -0.591 38.394 39.000 -0.025 0.000 1.088 11 F HN 0.709 nan 8.300 nan 0.000 0.572 12 A N -0.378 122.510 122.820 0.114 0.000 2.070 12 A HA -0.123 4.197 4.320 -0.001 0.000 0.220 12 A C 0.846 178.448 177.584 0.030 0.000 1.159 12 A CA 1.085 53.158 52.037 0.061 0.000 0.656 12 A CB -0.485 18.536 19.000 0.035 0.000 0.800 12 A HN 0.285 nan 8.150 nan 0.000 0.453 13 E N -0.320 119.881 120.200 0.002 0.000 2.751 13 E HA 0.201 4.550 4.350 -0.001 0.000 0.219 13 E C -2.023 174.551 176.600 -0.043 0.000 1.060 13 E CA -1.876 54.511 56.400 -0.021 0.000 0.893 13 E CB 1.082 30.758 29.700 -0.040 0.000 1.300 13 E HN 0.305 nan 8.360 nan 0.000 0.433 14 P HA -0.155 nan 4.420 nan 0.000 0.218 14 P C 1.079 178.266 177.300 -0.187 0.000 1.149 14 P CA 1.084 64.167 63.100 -0.028 0.000 0.817 14 P CB 0.406 32.125 31.700 0.032 0.000 0.785 15 I N -0.593 119.853 120.570 -0.206 0.000 2.353 15 I HA -0.099 4.070 4.170 -0.001 0.000 0.248 15 I C 1.639 177.620 176.117 -0.227 0.000 1.119 15 I CA 0.742 61.803 61.300 -0.398 0.000 1.417 15 I CB -0.592 37.255 38.000 -0.256 0.000 1.078 15 I HN -0.005 nan 8.210 nan 0.000 0.421 19 Y N 1.321 121.443 120.300 -0.297 0.000 2.224 19 Y HA -0.185 4.364 4.550 -0.001 0.000 0.289 19 Y C 2.593 178.453 175.900 -0.067 0.000 1.146 19 Y CA 1.555 59.596 58.100 -0.099 0.000 1.182 19 Y CB -0.071 38.370 38.460 -0.030 0.000 0.983 19 Y HN 0.294 nan 8.280 nan 0.000 0.524 20 A N -0.984 121.862 122.820 0.044 0.000 1.933 20 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 20 A C 2.239 179.795 177.584 -0.046 0.000 1.175 20 A CA 1.701 53.723 52.037 -0.025 0.000 0.628 20 A CB -1.402 17.543 19.000 -0.092 0.000 0.814 20 A HN 0.584 nan 8.150 nan 0.000 0.444 21 C N -1.295 117.966 119.300 -0.066 0.000 2.429 21 C HA -0.096 4.363 4.460 -0.001 0.000 0.277 21 C C 2.485 177.448 174.990 -0.044 0.000 1.262 21 C CA 1.019 59.980 59.018 -0.096 0.000 1.733 21 C CB -1.748 25.850 27.740 -0.237 0.000 2.010 21 C HN 0.705 nan 8.230 nan 0.000 0.483 22 H N -0.273 118.745 119.070 -0.087 0.000 2.421 22 H HA -0.088 4.468 4.556 -0.001 0.000 0.298 22 H C 2.465 177.758 175.328 -0.059 0.000 1.087 22 H CA 0.984 57.025 56.048 -0.012 0.000 1.330 22 H CB -0.238 29.623 29.762 0.165 0.000 1.388 22 H HN 0.585 nan 8.280 nan 0.000 0.526 23 G N 1.037 109.876 108.800 0.064 0.000 2.422 23 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.218 23 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.218 23 G C 1.573 176.350 174.900 -0.204 0.000 1.146 23 G CA 0.441 45.509 45.100 -0.053 0.000 0.769 23 G HN 0.321 nan 8.290 nan 0.000 0.547 24 K N -0.019 120.210 120.400 -0.285 0.000 2.057 24 K HA 0.006 4.326 4.320 -0.001 0.000 0.206 24 K C 2.583 178.814 176.600 -0.616 0.000 1.050 24 K CA 0.974 56.923 56.287 -0.565 0.000 0.935 24 K CB -0.340 31.802 32.500 -0.597 0.000 0.715 24 K HN 0.197 nan 8.250 nan 0.000 0.439 25 V N 1.715 121.368 119.914 -0.435 0.000 2.287 25 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 25 V C 2.283 178.289 176.094 -0.145 0.000 1.053 25 V CA 1.741 63.874 62.300 -0.279 0.000 1.027 25 V CB -0.505 31.142 31.823 -0.294 0.000 0.646 25 V HN 0.299 nan 8.190 nan 0.000 0.447 26 R N -0.572 119.839 120.500 -0.148 0.000 2.081 26 R HA -0.153 4.187 4.340 -0.001 0.000 0.235 26 R C 2.548 178.786 176.300 -0.104 0.000 1.131 26 R CA 1.583 57.631 56.100 -0.085 0.000 0.960 26 R CB -0.376 29.890 30.300 -0.056 0.000 0.856 26 R HN 0.421 nan 8.270 nan 0.000 0.436 27 R N 0.062 120.420 120.500 -0.237 0.000 2.073 27 R HA -0.132 4.207 4.340 -0.001 0.000 0.234 27 R C 1.947 178.123 176.300 -0.206 0.000 1.134 27 R CA 1.633 57.553 56.100 -0.300 0.000 0.952 27 R CB -0.152 29.831 30.300 -0.528 0.000 0.850 27 R HN 0.096 nan 8.270 nan 0.000 0.433 28 F N -0.073 119.839 119.950 -0.064 0.000 2.186 28 F HA -0.172 4.355 4.527 -0.001 0.000 0.299 28 F C 2.552 178.459 175.800 0.179 0.000 1.090 28 F CA 0.609 58.649 58.000 0.066 0.000 1.307 28 F CB -0.845 38.233 39.000 0.130 0.000 1.019 28 F HN 0.116 nan 8.300 nan 0.000 0.489 29 C N 0.128 119.630 119.300 0.337 0.000 2.425 29 C HA -0.110 4.349 4.460 -0.001 0.000 0.277 29 C C 3.135 178.233 174.990 0.180 0.000 1.280 29 C CA 1.241 60.422 59.018 0.272 0.000 1.744 29 C CB -1.715 26.107 27.740 0.135 0.000 1.989 29 C HN 0.642 nan 8.230 nan 0.000 0.491 30 G N -0.409 108.453 108.800 0.102 0.000 2.422 30 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.218 30 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.218 30 G C 1.575 176.516 174.900 0.068 0.000 1.146 30 G CA 0.599 45.736 45.100 0.063 0.000 0.769 30 G HN 0.697 nan 8.290 nan 0.000 0.547 31 Q N -0.233 119.619 119.800 0.086 0.000 2.079 31 Q HA -0.015 4.325 4.340 -0.001 0.000 0.200 31 Q C 2.830 178.856 176.000 0.044 0.000 0.974 31 Q CA 1.154 56.994 55.803 0.061 0.000 0.840 31 Q CB -0.234 28.564 28.738 0.100 0.000 0.898 31 Q HN 0.368 nan 8.270 nan 0.000 0.430 32 V N 1.542 121.519 119.914 0.105 0.000 2.392 32 V HA -0.216 3.903 4.120 -0.001 0.000 0.249 32 V C 1.387 177.477 176.094 -0.007 0.000 1.059 32 V CA 1.177 63.478 62.300 0.002 0.000 1.051 32 V CB -1.001 30.916 31.823 0.157 0.000 0.658 32 V HN 0.346 nan 8.190 nan 0.000 0.455 36 S N 0.376 116.232 115.700 0.260 0.000 2.368 36 S HA -0.145 4.324 4.470 -0.001 0.000 0.225 36 S C 1.169 175.874 174.600 0.174 0.000 1.030 36 S CA 1.878 60.247 58.200 0.282 0.000 0.999 36 S CB -0.113 63.266 63.200 0.298 0.000 0.844 36 S HN 0.363 nan 8.310 nan 0.000 0.459 37 D N -0.183 120.310 120.400 0.154 0.000 2.149 37 D HA -0.039 4.600 4.640 -0.001 0.000 0.201 37 D C 1.565 177.926 176.300 0.102 0.000 0.972 37 D CA 0.732 54.796 54.000 0.107 0.000 0.835 37 D CB -0.325 40.534 40.800 0.098 0.000 0.966 37 D HN 0.458 nan 8.370 nan 0.000 0.476 38 Y N 1.116 121.441 120.300 0.042 0.000 2.181 38 Y HA -0.148 4.402 4.550 -0.001 0.000 0.288 38 Y C 2.133 178.051 175.900 0.029 0.000 1.146 38 Y CA 1.295 59.412 58.100 0.028 0.000 1.164 38 Y CB -0.174 38.296 38.460 0.017 0.000 0.982 38 Y HN -0.095 nan 8.280 nan 0.000 0.515 39 I N -0.277 120.415 120.570 0.202 0.000 2.315 39 I HA -0.299 3.870 4.170 -0.001 0.000 0.248 39 I C 2.620 178.745 176.117 0.015 0.000 1.117 39 I CA 1.110 62.485 61.300 0.125 0.000 1.404 39 I CB -0.611 37.488 38.000 0.165 0.000 1.071 39 I HN 0.316 nan 8.210 nan 0.000 0.419 40 A N 0.385 123.214 122.820 0.016 0.000 1.902 40 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 40 A C 2.216 179.765 177.584 -0.058 0.000 1.181 40 A CA 1.627 53.656 52.037 -0.013 0.000 0.623 40 A CB -0.520 18.481 19.000 0.001 0.000 0.818 40 A HN 0.429 nan 8.150 nan 0.000 0.443 41 E N -0.520 119.616 120.200 -0.106 0.000 2.106 41 E HA -0.099 4.251 4.350 -0.001 0.000 0.192 41 E C 0.983 177.463 176.600 -0.200 0.000 0.984 41 E CA 1.117 57.426 56.400 -0.152 0.000 0.806 41 E CB -0.047 29.542 29.700 -0.184 0.000 0.750 41 E HN 0.595 nan 8.360 nan 0.000 0.458 42 N N -0.756 117.766 118.700 -0.296 0.000 2.193 42 N HA 0.110 4.849 4.740 -0.001 0.000 0.210 42 N C 0.413 175.848 175.510 -0.125 0.000 1.215 42 N CA 0.767 53.644 53.050 -0.289 0.000 0.901 42 N CB 1.966 40.078 38.487 -0.626 0.000 1.060 42 N HN 0.118 nan 8.380 nan 0.000 0.508 43 G N 1.075 109.833 108.800 -0.070 0.000 2.756 43 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.678 43 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.678 43 G C -0.342 174.601 174.900 0.071 0.000 1.349 43 G CA -0.451 44.653 45.100 0.007 0.000 0.847 43 G HN 0.301 nan 8.290 nan 0.000 0.548 44 C N 2.812 122.161 119.300 0.083 0.000 2.400 44 C HA 0.556 5.016 4.460 -0.001 0.000 0.457 44 C C 1.050 176.093 174.990 0.088 0.000 1.020 44 C CA -0.501 58.580 59.018 0.105 0.000 1.258 44 C CB -2.707 25.095 27.740 0.103 0.000 1.532 44 C HN 0.997 nan 8.230 nan 0.000 0.537 45 N N 2.519 121.288 118.700 0.115 0.000 2.418 45 N HA 0.124 4.863 4.740 -0.001 0.000 0.283 45 N C 0.919 176.470 175.510 0.069 0.000 1.267 45 N CA -0.316 52.790 53.050 0.093 0.000 0.975 45 N CB 0.157 38.712 38.487 0.114 0.000 1.167 45 N HN 0.421 nan 8.380 nan 0.000 0.581 46 Q N -0.373 119.458 119.800 0.051 0.000 2.170 46 Q HA 0.089 4.428 4.340 -0.001 0.000 0.203 46 Q C 1.572 177.577 176.000 0.009 0.000 0.976 46 Q CA 1.414 57.232 55.803 0.025 0.000 0.858 46 Q CB -0.611 28.139 28.738 0.021 0.000 0.907 46 Q HN 0.756 nan 8.270 nan 0.000 0.433 47 I N -1.000 119.585 120.570 0.025 0.000 2.226 47 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 47 I C 2.020 178.081 176.117 -0.094 0.000 1.100 47 I CA 0.736 62.017 61.300 -0.031 0.000 1.374 47 I CB -0.227 37.760 38.000 -0.022 0.000 1.057 47 I HN 0.024 nan 8.210 nan 0.000 0.413 48 V N 0.919 120.807 119.914 -0.044 0.000 2.295 48 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 48 V C 2.369 178.393 176.094 -0.116 0.000 1.049 48 V CA 1.752 64.000 62.300 -0.087 0.000 1.024 48 V CB -0.502 31.343 31.823 0.035 0.000 0.648 48 V HN 0.356 nan 8.190 nan 0.000 0.447 49 L N 0.242 121.426 121.223 -0.065 0.000 2.046 49 L HA -0.267 4.072 4.340 -0.001 0.000 0.208 49 L C 2.768 179.582 176.870 -0.093 0.000 1.077 49 L CA 2.188 56.981 54.840 -0.078 0.000 0.747 49 L CB -0.725 41.316 42.059 -0.030 0.000 0.896 49 L HN 0.541 nan 8.230 nan 0.000 0.432 50 Q N -0.884 118.874 119.800 -0.071 0.000 2.123 50 Q HA -0.142 4.197 4.340 -0.001 0.000 0.199 50 Q C 1.860 177.811 176.000 -0.080 0.000 0.966 50 Q CA 1.975 57.742 55.803 -0.060 0.000 0.845 50 Q CB -0.610 28.105 28.738 -0.038 0.000 0.907 50 Q HN 0.234 nan 8.270 nan 0.000 0.439 51 T N 2.563 117.049 114.554 -0.113 0.000 2.708 51 T HA -0.100 4.249 4.350 -0.001 0.000 0.266 51 T C 1.863 176.463 174.700 -0.168 0.000 1.037 51 T CA 1.591 63.622 62.100 -0.114 0.000 1.146 51 T CB -0.401 68.372 68.868 -0.157 0.000 0.865 51 T HN 0.575 nan 8.240 nan 0.000 0.435 52 I N -0.012 120.370 120.570 -0.314 0.000 2.394 52 I HA -0.055 4.114 4.170 -0.001 0.000 0.251 52 I C 2.597 178.544 176.117 -0.284 0.000 1.136 52 I CA 1.370 62.310 61.300 -0.599 0.000 1.425 52 I CB -0.430 36.829 38.000 -1.235 0.000 1.079 52 I HN 0.054 nan 8.210 nan 0.000 0.425 53 R N 1.050 121.459 120.500 -0.151 0.000 2.081 53 R HA -0.178 4.162 4.340 -0.001 0.000 0.235 53 R C 2.376 178.657 176.300 -0.031 0.000 1.131 53 R CA 2.043 58.117 56.100 -0.042 0.000 0.960 53 R CB -0.204 30.078 30.300 -0.031 0.000 0.856 53 R HN 0.554 nan 8.270 nan 0.000 0.436 54 Q N -0.001 119.761 119.800 -0.064 0.000 2.119 54 Q HA -0.118 4.222 4.340 -0.001 0.000 0.201 54 Q C 2.174 177.977 176.000 -0.328 0.000 0.972 54 Q CA 1.568 57.311 55.803 -0.101 0.000 0.847 54 Q CB -0.054 28.686 28.738 0.003 0.000 0.903 54 Q HN 0.401 nan 8.270 nan 0.000 0.433 55 I N 0.651 121.054 120.570 -0.278 0.000 2.179 55 I HA -0.285 3.885 4.170 -0.001 0.000 0.242 55 I C 2.380 178.457 176.117 -0.066 0.000 1.088 55 I CA 1.079 62.181 61.300 -0.329 0.000 1.357 55 I CB -0.364 37.735 38.000 0.166 0.000 1.051 55 I HN 0.171 nan 8.210 nan 0.000 0.409 56 A N -0.040 122.924 122.820 0.241 0.000 1.969 56 A HA -0.258 4.061 4.320 -0.001 0.000 0.218 56 A C 2.222 179.877 177.584 0.118 0.000 1.169 56 A CA 1.694 53.998 52.037 0.445 0.000 0.635 56 A CB -0.535 18.837 19.000 0.620 0.000 0.810 56 A HN 0.414 nan 8.150 nan 0.000 0.445 57 Q N -1.087 118.706 119.800 -0.012 0.000 2.050 57 Q HA -0.217 4.123 4.340 -0.001 0.000 0.202 57 Q C 1.820 177.694 176.000 -0.209 0.000 0.980 57 Q CA 2.381 58.141 55.803 -0.072 0.000 0.840 57 Q CB -0.695 28.006 28.738 -0.062 0.000 0.898 57 Q HN 0.702 nan 8.270 nan 0.000 0.424 58 Y N -0.506 119.515 120.300 -0.465 0.000 2.114 58 Y HA -0.199 4.350 4.550 -0.001 0.000 0.284 58 Y C 1.539 176.994 175.900 -0.740 0.000 1.143 58 Y CA 2.014 59.729 58.100 -0.643 0.000 1.135 58 Y CB -0.357 37.492 38.460 -1.018 0.000 0.980 58 Y HN 0.194 nan 8.280 nan 0.000 0.499 59 F N 0.022 119.619 119.950 -0.588 0.000 2.456 59 F HA -0.095 4.432 4.527 -0.001 0.000 0.298 59 F C 2.037 177.394 175.800 -0.739 0.000 1.104 59 F CA 0.828 58.277 58.000 -0.917 0.000 1.435 59 F CB -0.439 37.486 39.000 -1.793 0.000 1.078 59 F HN 0.112 nan 8.300 nan 0.000 0.546 60 N N -0.301 118.264 118.700 -0.226 0.000 2.333 60 N HA -0.035 4.704 4.740 -0.001 0.000 0.178 60 N C 1.799 177.256 175.510 -0.088 0.000 1.018 60 N CA 1.073 54.152 53.050 0.049 0.000 0.882 60 N CB 0.114 38.716 38.487 0.192 0.000 0.984 60 N HN 0.153 nan 8.380 nan 0.000 0.434 61 V N -0.174 119.611 119.914 -0.215 0.000 2.948 61 V HA 0.264 4.383 4.120 -0.001 0.000 0.234 61 V C 2.027 177.935 176.094 -0.310 0.000 1.205 61 V CA 0.953 63.131 62.300 -0.203 0.000 1.234 61 V CB -0.431 31.304 31.823 -0.147 0.000 1.020 61 V HN 0.124 nan 8.190 nan 0.000 0.491 62 A N 0.290 122.791 122.820 -0.532 0.000 1.898 62 A HA 0.146 4.465 4.320 -0.001 0.000 0.214 62 A C 2.294 179.456 177.584 -0.704 0.000 1.183 62 A CA 1.743 53.399 52.037 -0.635 0.000 0.622 62 A CB -0.689 17.766 19.000 -0.907 0.000 0.824 62 A HN 0.532 nan 8.150 nan 0.000 0.444 63 A N 0.444 122.686 122.820 -0.963 0.000 1.902 63 A HA -0.014 4.306 4.320 -0.001 0.000 0.217 63 A C 0.146 177.410 177.584 -0.533 0.000 1.181 63 A CA 1.819 53.464 52.037 -0.653 0.000 0.623 63 A CB -1.637 17.120 19.000 -0.404 0.000 0.818 63 A HN 0.437 nan 8.150 nan 0.000 0.443 64 P HA -0.123 nan 4.420 nan 0.000 0.218 64 P C 1.366 178.604 177.300 -0.102 0.000 1.148 64 P CA 0.807 63.795 63.100 -0.186 0.000 0.822 64 P CB -0.140 31.478 31.700 -0.136 0.000 0.784 65 L N -1.850 119.299 121.223 -0.123 0.000 2.093 65 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 65 L C 2.646 179.522 176.870 0.011 0.000 1.085 65 L CA 1.514 56.324 54.840 -0.050 0.000 0.755 65 L CB -1.094 40.932 42.059 -0.054 0.000 0.904 65 L HN 0.079 nan 8.230 nan 0.000 0.435 66 H N -0.606 118.400 119.070 -0.107 0.000 2.353 66 H HA -0.178 4.378 4.556 -0.001 0.000 0.300 66 H C 2.321 177.704 175.328 0.092 0.000 1.090 66 H CA 1.852 57.894 56.048 -0.011 0.000 1.327 66 H CB 0.037 29.791 29.762 -0.012 0.000 1.383 66 H HN 0.266 nan 8.280 nan 0.000 0.508 67 H N 0.161 119.207 119.070 -0.041 0.000 2.387 67 H HA -0.079 4.477 4.556 -0.001 0.000 0.299 67 H C 2.235 177.542 175.328 -0.036 0.000 1.090 67 H CA 1.480 57.439 56.048 -0.147 0.000 1.332 67 H CB -0.335 29.343 29.762 -0.140 0.000 1.386 67 H HN 0.627 nan 8.280 nan 0.000 0.516 68 E N 0.502 120.767 120.200 0.109 0.000 2.072 68 E HA -0.153 4.197 4.350 -0.001 0.000 0.191 68 E C 1.399 178.010 176.600 0.020 0.000 0.985 68 E CA 0.931 57.377 56.400 0.076 0.000 0.801 68 E CB 0.232 29.960 29.700 0.047 0.000 0.750 68 E HN 0.325 nan 8.360 nan 0.000 0.452 69 D N 0.820 121.207 120.400 -0.022 0.000 2.116 69 D HA -0.207 4.433 4.640 -0.001 0.000 0.193 69 D C 1.802 178.045 176.300 -0.095 0.000 0.998 69 D CA 1.382 55.353 54.000 -0.048 0.000 0.836 69 D CB -0.273 40.496 40.800 -0.050 0.000 0.951 69 D HN 0.367 nan 8.370 nan 0.000 0.449 70 E N 0.528 120.602 120.200 -0.210 0.000 2.031 70 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 70 E C 2.155 178.519 176.600 -0.393 0.000 0.994 70 E CA 0.862 56.970 56.400 -0.485 0.000 0.800 70 E CB -0.049 29.281 29.700 -0.618 0.000 0.752 70 E HN 0.415 nan 8.360 nan 0.000 0.447 71 E N 0.376 120.557 120.200 -0.032 0.000 2.072 71 E HA -0.156 4.194 4.350 -0.001 0.000 0.191 71 E C 2.053 178.731 176.600 0.130 0.000 0.985 71 E CA 0.739 57.247 56.400 0.180 0.000 0.801 71 E CB 0.092 29.938 29.700 0.242 0.000 0.750 71 E HN 0.162 nan 8.360 nan 0.000 0.452 72 E N 0.347 120.592 120.200 0.075 0.000 2.122 72 E HA -0.027 4.322 4.350 -0.001 0.000 0.190 72 E C 1.202 177.835 176.600 0.055 0.000 0.977 72 E CA 0.911 57.349 56.400 0.064 0.000 0.820 72 E CB 0.003 29.730 29.700 0.044 0.000 0.770 72 E HN 0.280 nan 8.360 nan 0.000 0.462 73 N N -1.110 117.618 118.700 0.046 0.000 2.672 73 N HA 0.055 4.794 4.740 -0.001 0.000 0.229 73 N C 1.331 176.891 175.510 0.084 0.000 1.043 73 N CA -0.056 53.028 53.050 0.057 0.000 0.932 73 N CB -0.129 38.387 38.487 0.047 0.000 1.500 73 N HN -0.051 nan 8.380 nan 0.000 0.445 74 F N 1.213 121.120 119.950 -0.071 0.000 2.118 74 F HA 0.117 4.644 4.527 -0.001 0.000 0.293 74 F C 1.461 177.329 175.800 0.114 0.000 1.102 74 F CA 1.186 59.158 58.000 -0.045 0.000 1.247 74 F CB -0.216 38.678 39.000 -0.177 0.000 1.017 74 F HN -0.138 nan 8.300 nan 0.000 0.475 75 F N 1.142 121.076 119.950 -0.028 0.000 2.095 75 F HA -0.061 4.466 4.527 -0.001 0.000 0.298 75 F C -0.360 175.347 175.800 -0.155 0.000 1.104 75 F CA 0.886 58.801 58.000 -0.141 0.000 1.232 75 F CB -2.801 36.224 39.000 0.041 0.000 0.987 75 F HN 0.050 nan 8.300 nan 0.000 0.475 76 P HA -0.149 nan 4.420 nan 0.000 0.217 76 P C 2.127 179.434 177.300 0.012 0.000 1.150 76 P CA 1.080 64.213 63.100 0.055 0.000 0.832 76 P CB -0.085 31.651 31.700 0.061 0.000 0.787 77 L N -0.714 120.505 121.223 -0.007 0.000 2.056 77 L HA -0.075 4.264 4.340 -0.001 0.000 0.207 77 L C 2.215 179.109 176.870 0.039 0.000 1.078 77 L CA 1.517 56.380 54.840 0.039 0.000 0.749 77 L CB -1.639 40.448 42.059 0.046 0.000 0.901 77 L HN -0.168 nan 8.230 nan 0.000 0.433 78 L N -0.397 120.716 121.223 -0.183 0.000 2.021 78 L HA -0.249 4.091 4.340 -0.001 0.000 0.215 78 L C 2.283 179.153 176.870 -0.001 0.000 1.074 78 L CA 2.076 56.833 54.840 -0.137 0.000 0.760 78 L CB -0.723 41.117 42.059 -0.366 0.000 0.889 78 L HN 0.329 nan 8.230 nan 0.000 0.433 79 L N -1.078 120.123 121.223 -0.036 0.000 2.275 79 L HA -0.201 4.139 4.340 -0.001 0.000 0.215 79 L C 2.563 179.381 176.870 -0.087 0.000 1.119 79 L CA 0.954 55.764 54.840 -0.051 0.000 0.790 79 L CB -0.560 41.468 42.059 -0.051 0.000 0.919 79 L HN 0.443 nan 8.230 nan 0.000 0.443 80 Q N -1.092 118.653 119.800 -0.091 0.000 2.167 80 Q HA -0.170 4.170 4.340 -0.001 0.000 0.202 80 Q C 1.389 177.076 176.000 -0.521 0.000 0.970 80 Q CA 1.528 57.159 55.803 -0.287 0.000 0.855 80 Q CB 0.046 28.597 28.738 -0.311 0.000 0.911 80 Q HN 0.544 nan 8.270 nan 0.000 0.438 81 Y N -1.723 118.546 120.300 -0.053 0.000 2.442 81 Y HA 0.392 4.942 4.550 -0.001 0.000 0.250 81 Y C 0.461 176.242 175.900 -0.197 0.000 1.113 81 Y CA -0.043 58.019 58.100 -0.063 0.000 1.273 81 Y CB 1.269 39.753 38.460 0.040 0.000 1.138 81 Y HN -0.082 nan 8.280 nan 0.000 0.522 82 A N 0.168 122.935 122.820 -0.088 0.000 3.409 82 A HA 0.371 4.690 4.320 -0.001 0.000 0.282 82 A C -2.255 175.254 177.584 -0.125 0.000 1.064 82 A CA -0.862 51.054 52.037 -0.200 0.000 0.889 82 A CB 0.137 19.106 19.000 -0.051 0.000 1.251 82 A HN -0.075 nan 8.150 nan 0.000 0.538 83 P HA -0.205 nan 4.420 nan 0.000 0.225 83 P C 1.454 178.700 177.300 -0.089 0.000 1.148 83 P CA 1.025 64.061 63.100 -0.107 0.000 0.779 83 P CB 0.135 31.767 31.700 -0.112 0.000 0.780 84 Q N 0.020 119.763 119.800 -0.094 0.000 2.439 84 Q HA -0.060 4.279 4.340 -0.001 0.000 0.211 84 Q C 1.575 177.547 176.000 -0.047 0.000 0.978 84 Q CA 1.621 57.385 55.803 -0.065 0.000 0.897 84 Q CB -1.170 27.533 28.738 -0.058 0.000 0.956 84 Q HN 0.178 nan 8.270 nan 0.000 0.483 85 A N 0.633 123.426 122.820 -0.045 0.000 2.238 85 A HA -0.063 4.256 4.320 -0.001 0.000 0.208 85 A C 1.947 179.476 177.584 -0.092 0.000 1.177 85 A CA 0.706 52.715 52.037 -0.047 0.000 0.804 85 A CB -0.254 18.737 19.000 -0.015 0.000 0.823 85 A HN 0.347 nan 8.150 nan 0.000 0.482 86 Q N 0.767 120.516 119.800 -0.086 0.000 2.030 86 Q HA -0.207 4.133 4.340 -0.001 0.000 0.204 86 Q C 1.677 177.611 176.000 -0.111 0.000 0.986 86 Q CA 2.271 58.015 55.803 -0.097 0.000 0.843 86 Q CB -0.165 28.527 28.738 -0.076 0.000 0.904 86 Q HN 0.602 nan 8.270 nan 0.000 0.420 87 E N -0.444 119.702 120.200 -0.091 0.000 2.150 87 E HA -0.069 4.280 4.350 -0.001 0.000 0.193 87 E C 2.119 178.649 176.600 -0.116 0.000 0.985 87 E CA 1.074 57.420 56.400 -0.090 0.000 0.814 87 E CB -0.141 29.520 29.700 -0.065 0.000 0.752 87 E HN 0.303 nan 8.360 nan 0.000 0.466 88 S N 0.738 116.363 115.700 -0.126 0.000 2.368 88 S HA -0.094 4.375 4.470 -0.001 0.000 0.224 88 S C 2.296 176.736 174.600 -0.266 0.000 1.029 88 S CA 0.899 59.004 58.200 -0.159 0.000 0.988 88 S CB -0.226 62.898 63.200 -0.128 0.000 0.838 88 S HN 0.048 nan 8.310 nan 0.000 0.462 89 V N 2.711 122.425 119.914 -0.334 0.000 2.287 89 V HA -0.204 3.915 4.120 -0.001 0.000 0.248 89 V C 2.074 177.930 176.094 -0.397 0.000 1.053 89 V CA 1.883 63.837 62.300 -0.576 0.000 1.027 89 V CB -0.737 30.771 31.823 -0.525 0.000 0.646 89 V HN 0.384 nan 8.190 nan 0.000 0.447 90 D N -0.428 119.833 120.400 -0.233 0.000 2.149 90 D HA -0.185 4.454 4.640 -0.001 0.000 0.198 90 D C 2.192 178.404 176.300 -0.147 0.000 0.990 90 D CA 1.500 55.407 54.000 -0.154 0.000 0.839 90 D CB -0.129 40.610 40.800 -0.102 0.000 0.948 90 D HN 0.519 nan 8.370 nan 0.000 0.460 91 E N 0.617 120.726 120.200 -0.152 0.000 2.107 91 E HA -0.058 4.292 4.350 -0.001 0.000 0.191 91 E C 2.190 178.712 176.600 -0.130 0.000 0.982 91 E CA 0.539 56.868 56.400 -0.118 0.000 0.809 91 E CB -0.357 29.283 29.700 -0.100 0.000 0.756 91 E HN 0.234 nan 8.360 nan 0.000 0.459 92 L N 0.051 121.153 121.223 -0.203 0.000 2.083 92 L HA -0.158 4.182 4.340 -0.001 0.000 0.209 92 L C 2.501 179.200 176.870 -0.285 0.000 1.083 92 L CA 0.929 55.664 54.840 -0.175 0.000 0.752 92 L CB -0.455 41.431 42.059 -0.288 0.000 0.899 92 L HN 0.203 nan 8.230 nan 0.000 0.433 93 L N -0.698 120.359 121.223 -0.277 0.000 2.056 93 L HA -0.185 4.155 4.340 -0.001 0.000 0.207 93 L C 2.843 179.633 176.870 -0.134 0.000 1.078 93 L CA 1.225 55.939 54.840 -0.210 0.000 0.749 93 L CB -0.505 41.514 42.059 -0.067 0.000 0.901 93 L HN 0.198 nan 8.230 nan 0.000 0.433 94 R N -0.153 120.286 120.500 -0.103 0.000 2.091 94 R HA -0.207 4.132 4.340 -0.001 0.000 0.238 94 R C 2.289 178.538 176.300 -0.085 0.000 1.136 94 R CA 1.466 57.525 56.100 -0.070 0.000 0.959 94 R CB -0.381 29.884 30.300 -0.057 0.000 0.856 94 R HN 0.483 nan 8.270 nan 0.000 0.437 95 Q N -0.508 119.236 119.800 -0.094 0.000 2.170 95 Q HA -0.158 4.181 4.340 -0.001 0.000 0.203 95 Q C 1.781 177.653 176.000 -0.213 0.000 0.976 95 Q CA 1.277 57.015 55.803 -0.107 0.000 0.858 95 Q CB -0.096 28.661 28.738 0.030 0.000 0.907 95 Q HN 0.648 nan 8.270 nan 0.000 0.433 96 H N -0.099 118.768 119.070 -0.338 0.000 2.421 96 H HA -0.107 4.449 4.556 -0.001 0.000 0.298 96 H C 2.011 176.889 175.328 -0.751 0.000 1.087 96 H CA 0.808 56.475 56.048 -0.636 0.000 1.330 96 H CB 0.091 29.572 29.762 -0.468 0.000 1.388 96 H HN 0.228 nan 8.280 nan 0.000 0.526 97 I N 0.083 120.504 120.570 -0.248 0.000 2.252 97 I HA -0.170 4.000 4.170 -0.001 0.000 0.245 97 I C 2.838 178.889 176.117 -0.110 0.000 1.102 97 I CA 1.091 62.305 61.300 -0.144 0.000 1.385 97 I CB -0.399 37.587 38.000 -0.024 0.000 1.064 97 I HN 0.293 nan 8.210 nan 0.000 0.414 98 G N 1.229 109.955 108.800 -0.122 0.000 2.418 98 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.217 98 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.217 98 G C 1.714 176.559 174.900 -0.091 0.000 1.158 98 G CA 0.473 45.523 45.100 -0.084 0.000 0.771 98 G HN 0.262 nan 8.290 nan 0.000 0.545 99 L N -0.099 120.988 121.223 -0.227 0.000 2.042 99 L HA -0.115 4.225 4.340 -0.001 0.000 0.210 99 L C 2.798 179.797 176.870 0.215 0.000 1.076 99 L CA 1.072 55.797 54.840 -0.191 0.000 0.749 99 L CB -0.611 41.179 42.059 -0.449 0.000 0.893 99 L HN 0.191 nan 8.230 nan 0.000 0.432 100 H N -0.199 118.969 119.070 0.164 0.000 2.357 100 H HA -0.125 4.430 4.556 -0.001 0.000 0.301 100 H C 1.945 177.405 175.328 0.221 0.000 1.082 100 H CA 1.275 57.480 56.048 0.262 0.000 1.342 100 H CB -0.431 29.452 29.762 0.202 0.000 1.389 100 H HN 0.318 nan 8.280 nan 0.000 0.511 101 D N 0.420 120.965 120.400 0.241 0.000 2.144 101 D HA -0.101 4.539 4.640 -0.001 0.000 0.200 101 D C 1.833 178.208 176.300 0.125 0.000 0.978 101 D CA 0.585 54.668 54.000 0.137 0.000 0.833 101 D CB -0.172 40.674 40.800 0.076 0.000 0.961 101 D HN 0.273 nan 8.370 nan 0.000 0.470 102 N N 0.287 119.094 118.700 0.179 0.000 2.120 102 N HA -0.139 4.601 4.740 -0.001 0.000 0.188 102 N C 1.655 177.350 175.510 0.308 0.000 1.024 102 N CA 0.529 53.719 53.050 0.233 0.000 0.852 102 N CB -0.472 38.183 38.487 0.281 0.000 1.003 102 N HN 0.467 nan 8.380 nan 0.000 0.424 103 W N 1.994 123.438 121.300 0.240 0.000 2.381 103 W HA -0.112 4.547 4.660 -0.001 0.000 0.301 103 W C 1.888 178.368 176.519 -0.064 0.000 1.205 103 W CA 1.435 58.818 57.345 0.064 0.000 1.285 103 W CB -0.126 29.483 29.460 0.247 0.000 1.133 103 W HN 0.059 nan 8.180 nan 0.000 0.521 104 A N 1.395 124.055 122.820 -0.266 0.000 1.948 104 A HA -0.169 4.151 4.320 -0.001 0.000 0.220 104 A C 2.142 179.479 177.584 -0.413 0.000 1.177 104 A CA 2.801 54.601 52.037 -0.395 0.000 0.636 104 A CB -1.337 17.584 19.000 -0.130 0.000 0.815 104 A HN 0.392 nan 8.150 nan 0.000 0.449 105 A N -0.730 121.928 122.820 -0.270 0.000 1.898 105 A HA 0.025 4.344 4.320 -0.001 0.000 0.216 105 A C 2.229 179.593 177.584 -0.367 0.000 1.181 105 A CA 1.745 53.638 52.037 -0.240 0.000 0.620 105 A CB -0.868 18.061 19.000 -0.118 0.000 0.819 105 A HN 0.403 nan 8.150 nan 0.000 0.442 106 V N 1.074 120.679 119.914 -0.516 0.000 2.358 106 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 106 V C 3.002 178.448 176.094 -1.080 0.000 1.047 106 V CA 2.322 64.202 62.300 -0.699 0.000 1.035 106 V CB -0.962 30.355 31.823 -0.843 0.000 0.658 106 V HN 0.813 nan 8.190 nan 0.000 0.452 107 S N 1.318 116.195 115.700 -1.371 0.000 2.383 107 S HA -0.189 4.280 4.470 -0.001 0.000 0.229 107 S C 2.086 176.400 174.600 -0.476 0.000 1.030 107 S CA 1.434 58.975 58.200 -1.099 0.000 1.002 107 S CB -0.601 61.887 63.200 -1.186 0.000 0.829 107 S HN 0.581 nan 8.310 nan 0.000 0.467 108 A N 1.994 124.573 122.820 -0.402 0.000 1.930 108 A HA -0.032 4.288 4.320 -0.001 0.000 0.217 108 A C 2.275 179.782 177.584 -0.128 0.000 1.175 108 A CA 1.298 53.206 52.037 -0.215 0.000 0.627 108 A CB -0.500 18.387 19.000 -0.189 0.000 0.815 108 A HN 0.458 nan 8.150 nan 0.000 0.443 109 E N -0.244 119.891 120.200 -0.107 0.000 2.077 109 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 109 E C 1.756 178.546 176.600 0.316 0.000 0.989 109 E CA 0.833 57.297 56.400 0.108 0.000 0.800 109 E CB -0.527 29.226 29.700 0.089 0.000 0.746 109 E HN 0.607 nan 8.360 nan 0.000 0.452 110 F N 1.177 121.164 119.950 0.063 0.000 2.095 110 F HA -0.117 4.410 4.527 -0.001 0.000 0.298 110 F C 2.490 178.299 175.800 0.016 0.000 1.104 110 F CA 0.727 58.766 58.000 0.065 0.000 1.232 110 F CB -1.494 37.520 39.000 0.024 0.000 0.987 110 F HN -0.008 nan 8.300 nan 0.000 0.475 111 A N -0.022 122.892 122.820 0.157 0.000 1.902 111 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 111 A C 2.312 179.886 177.584 -0.017 0.000 1.181 111 A CA 1.708 53.771 52.037 0.042 0.000 0.623 111 A CB -0.657 18.332 19.000 -0.019 0.000 0.818 111 A HN 0.338 nan 8.150 nan 0.000 0.443 112 K N -0.465 119.885 120.400 -0.084 0.000 2.057 112 K HA -0.020 4.299 4.320 -0.001 0.000 0.206 112 K C 1.863 178.398 176.600 -0.108 0.000 1.050 112 K CA 1.312 57.429 56.287 -0.282 0.000 0.935 112 K CB -0.390 31.624 32.500 -0.809 0.000 0.715 112 K HN 0.462 nan 8.250 nan 0.000 0.439 113 L N 1.119 122.417 121.223 0.125 0.000 2.042 113 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 113 L C 2.223 179.154 176.870 0.101 0.000 1.076 113 L CA 1.407 56.373 54.840 0.209 0.000 0.749 113 L CB -0.346 41.867 42.059 0.256 0.000 0.893 113 L HN 0.238 nan 8.230 nan 0.000 0.432 114 E N -0.142 120.097 120.200 0.065 0.000 2.106 114 E HA -0.172 4.177 4.350 -0.001 0.000 0.192 114 E C 2.222 178.834 176.600 0.021 0.000 0.984 114 E CA 1.032 57.453 56.400 0.035 0.000 0.806 114 E CB -0.099 29.620 29.700 0.031 0.000 0.750 114 E HN 0.501 nan 8.360 nan 0.000 0.458 115 A N 0.806 123.628 122.820 0.003 0.000 2.067 115 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 115 A C 0.698 178.283 177.584 0.000 0.000 1.156 115 A CA 0.775 52.805 52.037 -0.012 0.000 0.683 115 A CB 0.414 19.387 19.000 -0.045 0.000 0.808 115 A HN 0.118 nan 8.150 nan 0.000 0.455 116 D N -1.427 118.986 120.400 0.022 0.000 2.351 116 D HA 0.157 4.796 4.640 -0.001 0.000 0.235 116 D C -0.391 175.973 176.300 0.107 0.000 1.331 116 D CA -0.471 53.561 54.000 0.052 0.000 0.959 116 D CB -0.532 40.294 40.800 0.042 0.000 1.432 116 D HN 0.221 nan 8.370 nan 0.000 0.544 117 N N 1.439 120.190 118.700 0.085 0.000 2.573 117 N HA -0.041 4.698 4.740 -0.001 0.000 0.187 117 N C 1.271 176.843 175.510 0.102 0.000 1.107 117 N CA 0.506 53.613 53.050 0.095 0.000 0.918 117 N CB 0.436 38.961 38.487 0.064 0.000 0.966 117 N HN 0.339 nan 8.380 nan 0.000 0.448 118 A N 0.165 123.048 122.820 0.105 0.000 2.275 118 A HA -0.008 4.311 4.320 -0.001 0.000 0.212 118 A C 0.231 177.888 177.584 0.121 0.000 1.201 118 A CA -0.288 51.803 52.037 0.090 0.000 0.843 118 A CB -0.253 18.787 19.000 0.067 0.000 0.873 118 A HN 0.356 nan 8.150 nan 0.000 0.492 119 Y N 0.642 120.962 120.300 0.032 0.000 2.526 119 Y HA 0.326 4.876 4.550 -0.001 0.000 0.330 119 Y C -0.047 175.878 175.900 0.041 0.000 1.156 119 Y CA -0.362 57.757 58.100 0.031 0.000 1.419 119 Y CB 0.586 39.066 38.460 0.035 0.000 1.250 119 Y HN -0.074 nan 8.280 nan 0.000 0.540 120 V N 9.951 129.528 119.914 -0.562 0.000 2.368 120 V HA 0.239 4.358 4.120 -0.001 0.000 0.266 120 V C -1.856 173.629 176.094 -1.015 0.000 1.045 120 V CA -1.613 60.365 62.300 -0.535 0.000 0.899 120 V CB 0.429 32.076 31.823 -0.294 0.000 1.006 120 V HN 0.720 nan 8.190 nan 0.000 0.470 121 P HA 0.141 nan 4.420 nan 0.000 0.276 121 P C -0.649 176.409 177.300 -0.404 0.000 1.244 121 P CA -0.446 62.377 63.100 -0.461 0.000 0.801 121 P CB 0.881 32.591 31.700 0.016 0.000 1.006 122 D N 0.911 121.085 120.400 -0.376 0.000 2.348 122 D HA -0.025 4.614 4.640 -0.001 0.000 0.259 122 D C 1.165 177.168 176.300 -0.496 0.000 1.296 122 D CA 0.191 53.995 54.000 -0.327 0.000 0.931 122 D CB 0.065 40.733 40.800 -0.221 0.000 1.067 122 D HN 0.392 nan 8.370 nan 0.000 0.503 123 E N 2.654 122.677 120.200 -0.295 0.000 2.160 123 E HA -0.264 4.085 4.350 -0.001 0.000 0.195 123 E C 1.257 177.806 176.600 -0.085 0.000 0.991 123 E CA 0.885 57.192 56.400 -0.155 0.000 0.810 123 E CB 0.261 29.965 29.700 0.007 0.000 0.742 123 E HN 0.441 nan 8.360 nan 0.000 0.466 124 E N 0.423 120.566 120.200 -0.095 0.000 2.153 124 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 124 E C 1.649 178.236 176.600 -0.022 0.000 0.988 124 E CA 1.351 57.733 56.400 -0.029 0.000 0.811 124 E CB -0.291 29.391 29.700 -0.029 0.000 0.746 124 E HN 0.336 nan 8.360 nan 0.000 0.466 125 A N -0.082 122.662 122.820 -0.126 0.000 1.898 125 A HA -0.099 4.220 4.320 -0.001 0.000 0.216 125 A C 1.926 179.580 177.584 0.118 0.000 1.181 125 A CA 1.398 53.388 52.037 -0.078 0.000 0.620 125 A CB -0.839 18.027 19.000 -0.224 0.000 0.819 125 A HN 0.329 nan 8.150 nan 0.000 0.442 126 F N 0.419 120.410 119.950 0.067 0.000 2.102 126 F HA -0.092 4.435 4.527 -0.001 0.000 0.298 126 F C 2.254 178.166 175.800 0.187 0.000 1.105 126 F CA 1.329 59.407 58.000 0.129 0.000 1.239 126 F CB -0.913 38.166 39.000 0.131 0.000 0.991 126 F HN 0.172 nan 8.300 nan 0.000 0.474 127 K N -0.118 120.470 120.400 0.314 0.000 2.057 127 K HA -0.167 4.152 4.320 -0.001 0.000 0.206 127 K C 2.274 178.985 176.600 0.184 0.000 1.050 127 K CA 1.193 57.610 56.287 0.217 0.000 0.935 127 K CB -0.232 32.355 32.500 0.144 0.000 0.715 127 K HN 0.107 nan 8.250 nan 0.000 0.439 128 R N 0.354 120.953 120.500 0.165 0.000 2.081 128 R HA -0.167 4.172 4.340 -0.001 0.000 0.235 128 R C 2.187 178.587 176.300 0.168 0.000 1.131 128 R CA 1.434 57.611 56.100 0.129 0.000 0.960 128 R CB -0.302 30.057 30.300 0.098 0.000 0.856 128 R HN 0.146 nan 8.270 nan 0.000 0.436 129 F N 0.668 120.679 119.950 0.101 0.000 2.075 129 F HA -0.199 4.327 4.527 -0.001 0.000 0.297 129 F C 1.932 177.829 175.800 0.161 0.000 1.113 129 F CA 1.597 59.669 58.000 0.120 0.000 1.218 129 F CB -0.470 38.619 39.000 0.148 0.000 0.984 129 F HN -0.190 nan 8.300 nan 0.000 0.472 130 V N 0.658 120.698 119.914 0.211 0.000 2.287 130 V HA -0.327 3.792 4.120 -0.001 0.000 0.248 130 V C 2.745 178.870 176.094 0.051 0.000 1.053 130 V CA 1.947 64.314 62.300 0.112 0.000 1.027 130 V CB -1.639 30.302 31.823 0.197 0.000 0.646 130 V HN 0.507 nan 8.190 nan 0.000 0.447 131 A N 0.347 123.205 122.820 0.063 0.000 1.930 131 A HA -0.031 4.288 4.320 -0.001 0.000 0.217 131 A C 2.408 179.990 177.584 -0.003 0.000 1.175 131 A CA 1.726 53.787 52.037 0.039 0.000 0.627 131 A CB -1.123 17.905 19.000 0.046 0.000 0.815 131 A HN 0.530 nan 8.150 nan 0.000 0.443 132 G N -1.646 107.119 108.800 -0.059 0.000 2.418 132 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.217 132 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.217 132 G C 1.462 176.247 174.900 -0.191 0.000 1.158 132 G CA 1.217 46.230 45.100 -0.145 0.000 0.771 132 G HN 0.514 nan 8.290 nan 0.000 0.545 133 Y N 1.253 121.451 120.300 -0.170 0.000 2.263 133 Y HA -0.020 4.529 4.550 -0.001 0.000 0.292 133 Y C 2.654 178.541 175.900 -0.022 0.000 1.130 133 Y CA 1.176 59.211 58.100 -0.109 0.000 1.179 133 Y CB -0.010 38.326 38.460 -0.206 0.000 0.998 133 Y HN 0.140 nan 8.280 nan 0.000 0.532 134 D N -0.648 119.819 120.400 0.111 0.000 2.104 134 D HA -0.174 4.466 4.640 -0.001 0.000 0.194 134 D C 2.397 178.733 176.300 0.060 0.000 0.994 134 D CA 1.477 55.523 54.000 0.077 0.000 0.830 134 D CB -0.500 40.333 40.800 0.054 0.000 0.959 134 D HN 0.135 nan 8.370 nan 0.000 0.452 135 V N 0.443 120.384 119.914 0.046 0.000 2.295 135 V HA -0.265 3.855 4.120 -0.001 0.000 0.246 135 V C 2.317 178.441 176.094 0.051 0.000 1.049 135 V CA 1.894 64.214 62.300 0.033 0.000 1.024 135 V CB -0.568 31.265 31.823 0.016 0.000 0.648 135 V HN 0.258 nan 8.190 nan 0.000 0.447 136 H N 0.028 119.075 119.070 -0.039 0.000 2.326 136 H HA -0.081 4.475 4.556 -0.001 0.000 0.301 136 H C 2.042 177.374 175.328 0.007 0.000 1.081 136 H CA 1.902 57.934 56.048 -0.026 0.000 1.334 136 H CB -0.221 29.506 29.762 -0.059 0.000 1.385 136 H HN 0.310 nan 8.280 nan 0.000 0.504 137 L N -0.320 120.945 121.223 0.070 0.000 2.131 137 L HA -0.122 4.218 4.340 -0.001 0.000 0.210 137 L C 2.765 179.599 176.870 -0.060 0.000 1.092 137 L CA 0.912 55.723 54.840 -0.048 0.000 0.759 137 L CB -0.681 41.351 42.059 -0.046 0.000 0.903 137 L HN 0.406 nan 8.230 nan 0.000 0.435 138 A N 0.314 123.119 122.820 -0.026 0.000 1.969 138 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 138 A C 2.201 179.753 177.584 -0.053 0.000 1.169 138 A CA 1.299 53.324 52.037 -0.021 0.000 0.635 138 A CB -0.475 18.523 19.000 -0.002 0.000 0.810 138 A HN 0.371 nan 8.150 nan 0.000 0.445 139 I N -1.177 119.337 120.570 -0.093 0.000 2.333 139 I HA -0.152 4.017 4.170 -0.001 0.000 0.246 139 I C 2.500 178.521 176.117 -0.160 0.000 1.106 139 I CA 1.485 62.715 61.300 -0.118 0.000 1.411 139 I CB -0.194 37.726 38.000 -0.133 0.000 1.082 139 I HN 0.455 nan 8.210 nan 0.000 0.420 140 E N 1.160 121.212 120.200 -0.247 0.000 2.076 140 E HA -0.189 4.160 4.350 -0.001 0.000 0.190 140 E C 2.028 178.343 176.600 -0.474 0.000 0.979 140 E CA 0.867 57.087 56.400 -0.301 0.000 0.807 140 E CB 0.139 29.643 29.700 -0.326 0.000 0.761 140 E HN 0.401 nan 8.360 nan 0.000 0.454 141 E N 0.135 120.077 120.200 -0.431 0.000 2.118 141 E HA -0.163 4.187 4.350 -0.001 0.000 0.195 141 E C -0.808 175.713 176.600 -0.131 0.000 0.992 141 E CA 1.306 57.431 56.400 -0.459 0.000 0.804 141 E CB -0.714 28.975 29.700 -0.018 0.000 0.741 141 E HN 0.339 nan 8.360 nan 0.000 0.458 142 P HA -0.168 nan 4.420 nan 0.000 0.217 142 P C 1.125 178.497 177.300 0.120 0.000 1.148 142 P CA 1.026 64.163 63.100 0.061 0.000 0.828 142 P CB 0.072 31.793 31.700 0.036 0.000 0.783 143 L N -2.628 118.658 121.223 0.105 0.000 2.217 143 L HA -0.073 4.266 4.340 -0.001 0.000 0.211 143 L C 2.132 179.333 176.870 0.552 0.000 1.107 143 L CA 1.460 56.476 54.840 0.293 0.000 0.783 143 L CB -1.309 40.938 42.059 0.314 0.000 0.919 143 L HN -0.086 nan 8.230 nan 0.000 0.442 144 F N -0.315 119.750 119.950 0.192 0.000 2.134 144 F HA -0.118 4.409 4.527 -0.001 0.000 0.299 144 F C 1.662 177.567 175.800 0.176 0.000 1.097 144 F CA 0.039 58.061 58.000 0.037 0.000 1.264 144 F CB -0.980 37.746 39.000 -0.458 0.000 1.001 144 F HN 0.104 nan 8.300 nan 0.000 0.479 148 N N 1.192 119.992 118.700 0.168 0.000 2.223 148 N HA -0.064 4.676 4.740 -0.001 0.000 0.185 148 N C 2.070 177.568 175.510 -0.021 0.000 1.016 148 N CA 1.886 54.980 53.050 0.074 0.000 0.863 148 N CB -0.138 38.398 38.487 0.081 0.000 0.983 148 N HN 0.374 nan 8.380 nan 0.000 0.429 149 T N -0.300 114.176 114.554 -0.130 0.000 2.851 149 T HA 0.056 4.405 4.350 -0.001 0.000 0.262 149 T C 1.256 175.790 174.700 -0.277 0.000 1.043 149 T CA 0.771 62.672 62.100 -0.332 0.000 1.140 149 T CB -0.060 68.383 68.868 -0.708 0.000 0.872 149 T HN 0.120 nan 8.240 nan 0.000 0.446 150 F N 0.397 120.384 119.950 0.062 0.000 2.678 150 F HA 0.459 4.986 4.527 -0.001 0.000 0.291 150 F C 0.760 176.522 175.800 -0.062 0.000 1.123 150 F CA -1.030 57.002 58.000 0.052 0.000 1.395 150 F CB -0.109 38.964 39.000 0.120 0.000 1.121 150 F HN 0.026 nan 8.300 nan 0.000 0.592 151 I N 2.349 122.955 120.570 0.059 0.000 2.371 151 I HA 0.209 4.378 4.170 -0.001 0.000 0.290 151 I C -2.118 173.839 176.117 -0.267 0.000 1.028 151 I CA -1.947 59.209 61.300 -0.240 0.000 1.345 151 I CB 0.577 38.538 38.000 -0.065 0.000 1.407 151 I HN -0.267 nan 8.210 nan 0.000 0.501 152 P HA -0.020 nan 4.420 nan 0.000 0.266 152 P C 0.572 177.798 177.300 -0.124 0.000 1.195 152 P CA -0.273 62.687 63.100 -0.233 0.000 0.768 152 P CB 0.605 32.158 31.700 -0.244 0.000 0.838 153 K N 2.671 123.032 120.400 -0.064 0.000 2.074 153 K HA -0.224 4.095 4.320 -0.001 0.000 0.209 153 K C 1.235 177.822 176.600 -0.022 0.000 1.048 153 K CA 2.025 58.294 56.287 -0.031 0.000 0.926 153 K CB -0.148 32.341 32.500 -0.018 0.000 0.713 153 K HN 0.424 nan 8.250 nan 0.000 0.444 154 E N 0.213 120.399 120.200 -0.024 0.000 2.208 154 E HA -0.075 4.274 4.350 -0.001 0.000 0.193 154 E C 1.881 178.480 176.600 -0.001 0.000 0.988 154 E CA 0.802 57.198 56.400 -0.007 0.000 0.828 154 E CB 0.095 29.794 29.700 -0.001 0.000 0.763 154 E HN 0.149 nan 8.360 nan 0.000 0.478 155 K N 0.244 120.632 120.400 -0.020 0.000 2.103 155 K HA -0.017 4.302 4.320 -0.001 0.000 0.204 155 K C 2.085 178.696 176.600 0.018 0.000 1.052 155 K CA 0.698 56.985 56.287 0.000 0.000 0.945 155 K CB -0.190 32.290 32.500 -0.034 0.000 0.722 155 K HN 0.230 nan 8.250 nan 0.000 0.443 156 L N 0.665 121.895 121.223 0.011 0.000 2.056 156 L HA -0.144 4.196 4.340 -0.001 0.000 0.207 156 L C 2.398 179.292 176.870 0.040 0.000 1.078 156 L CA 1.236 56.101 54.840 0.041 0.000 0.749 156 L CB -0.835 41.247 42.059 0.039 0.000 0.901 156 L HN 0.131 nan 8.230 nan 0.000 0.433 157 T N -0.856 113.714 114.554 0.026 0.000 2.720 157 T HA -0.275 4.075 4.350 -0.001 0.000 0.268 157 T C 1.752 176.470 174.700 0.030 0.000 1.037 157 T CA 1.735 63.852 62.100 0.028 0.000 1.144 157 T CB -0.162 68.717 68.868 0.019 0.000 0.864 157 T HN 0.391 nan 8.240 nan 0.000 0.444 158 E N 0.913 121.129 120.200 0.027 0.000 2.051 158 E HA -0.141 4.209 4.350 -0.001 0.000 0.192 158 E C 2.276 178.891 176.600 0.026 0.000 0.991 158 E CA 1.377 57.791 56.400 0.024 0.000 0.799 158 E CB -0.262 29.454 29.700 0.027 0.000 0.748 158 E HN 0.724 nan 8.360 nan 0.000 0.449 159 I N -1.946 118.648 120.570 0.040 0.000 2.493 159 I HA 0.022 4.192 4.170 -0.001 0.000 0.254 159 I C 2.309 178.446 176.117 0.033 0.000 1.160 159 I CA 1.287 62.611 61.300 0.040 0.000 1.445 159 I CB -0.700 37.342 38.000 0.070 0.000 1.086 159 I HN 0.060 nan 8.210 nan 0.000 0.433 160 G N 1.656 110.489 108.800 0.055 0.000 2.469 160 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.219 160 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.219 160 G C 1.487 176.398 174.900 0.019 0.000 1.150 160 G CA 1.160 46.313 45.100 0.089 0.000 0.763 160 G HN 0.629 nan 8.290 nan 0.000 0.561 161 E N 0.135 120.334 120.200 -0.002 0.000 2.077 161 E HA -0.004 4.346 4.350 -0.001 0.000 0.193 161 E C 1.230 177.772 176.600 -0.096 0.000 0.989 161 E CA 0.070 56.445 56.400 -0.041 0.000 0.800 161 E CB -0.067 29.621 29.700 -0.019 0.000 0.746 161 E HN 0.451 nan 8.360 nan 0.000 0.452 165 A N 0.637 123.278 122.820 -0.298 0.000 1.933 165 A HA -0.089 4.230 4.320 -0.001 0.000 0.218 165 A C 1.992 179.486 177.584 -0.151 0.000 1.175 165 A CA 2.045 53.980 52.037 -0.171 0.000 0.628 165 A CB -0.577 18.353 19.000 -0.117 0.000 0.814 165 A HN 0.546 nan 8.150 nan 0.000 0.444 166 R N -0.853 119.538 120.500 -0.180 0.000 2.139 166 R HA -0.188 4.151 4.340 -0.001 0.000 0.243 166 R C 1.947 178.182 176.300 -0.108 0.000 1.145 166 R CA 1.698 57.719 56.100 -0.130 0.000 0.976 166 R CB -0.131 30.088 30.300 -0.136 0.000 0.866 166 R HN 0.323 nan 8.270 nan 0.000 0.449 167 R N -0.281 120.137 120.500 -0.137 0.000 2.236 167 R HA 0.070 4.409 4.340 -0.001 0.000 0.208 167 R C 1.935 178.206 176.300 -0.047 0.000 1.036 167 R CA 0.934 56.993 56.100 -0.069 0.000 1.001 167 R CB 0.019 30.299 30.300 -0.032 0.000 0.896 167 R HN 0.251 nan 8.270 nan 0.000 0.464 168 R N -0.593 119.871 120.500 -0.060 0.000 2.140 168 R HA 0.206 4.545 4.340 -0.001 0.000 0.213 168 R C 0.251 176.531 176.300 -0.034 0.000 1.059 168 R CA 0.518 56.594 56.100 -0.040 0.000 1.000 168 R CB 0.268 30.542 30.300 -0.044 0.000 0.910 168 R HN -0.039 nan 8.270 nan 0.000 0.455 169 K N 0.000 120.376 120.400 -0.040 0.000 2.780 169 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 169 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 169 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 169 K HN 0.000 nan 8.250 nan 0.000 0.543