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 2omo_1_C DATA FIRST_RESID -5 DATA SEQUENCE LYFQGHXYVT IVYASVKTDK TEAFKEATRX NHEQSIREPG NXRFDILQSA DATA SEQUENCE DDPTRFVLYE AYKTRKDAAA HKETAHYLTW RDTVADWXAE PRKGVIYGGL DATA SEQUENCE YPTG 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 -5 L HA 0.000 nan 4.340 nan 0.000 0.249 -5 L C 0.000 176.426 176.870 -0.740 0.000 1.165 -5 L CA 0.000 54.551 54.840 -0.482 0.000 0.813 -5 L CB 0.000 41.790 42.059 -0.448 0.000 0.961 -4 Y N 1.001 121.091 120.300 -0.350 0.000 2.377 -4 Y HA 0.301 4.852 4.550 0.001 0.000 0.330 -4 Y C 0.361 176.042 175.900 -0.364 0.000 1.108 -4 Y CA 0.214 58.128 58.100 -0.310 0.000 1.308 -4 Y CB 0.304 38.683 38.460 -0.135 0.000 1.216 -4 Y HN -0.162 nan 8.280 nan 0.000 0.518 -3 F N 1.274 121.302 119.950 0.129 0.000 2.375 -3 F HA 0.238 4.765 4.527 -0.000 0.000 0.333 -3 F C 0.207 176.022 175.800 0.024 0.000 1.104 -3 F CA -1.266 56.767 58.000 0.055 0.000 1.149 -3 F CB 0.858 39.872 39.000 0.023 0.000 1.190 -3 F HN 0.424 nan 8.300 nan 0.000 0.533 -2 Q N 1.617 121.505 119.800 0.147 0.000 2.289 -2 Q HA 0.364 4.704 4.340 0.000 0.000 0.273 -2 Q C 0.010 175.909 176.000 -0.168 0.000 1.029 -2 Q CA -0.243 55.543 55.803 -0.028 0.000 0.896 -2 Q CB 0.844 29.538 28.738 -0.074 0.000 1.182 -2 Q HN 0.782 nan 8.270 nan 0.000 0.385 -1 G N 3.319 112.046 108.800 -0.122 0.000 2.441 -1 G HA2 0.203 4.163 3.960 0.000 0.000 0.243 -1 G HA3 0.203 4.163 3.960 0.000 0.000 0.243 -1 G C -0.593 174.142 174.900 -0.274 0.000 1.281 -1 G CA -0.469 44.560 45.100 -0.117 0.000 0.854 -1 G HN 0.753 nan 8.290 nan 0.000 0.560 3 V N 5.255 124.971 119.914 -0.330 0.000 2.531 3 V HA 0.605 4.725 4.120 0.000 0.000 0.301 3 V C -0.583 175.330 176.094 -0.303 0.000 1.034 3 V CA -0.599 61.541 62.300 -0.267 0.000 0.865 3 V CB 2.128 33.809 31.823 -0.237 0.000 0.995 3 V HN 0.794 nan 8.190 nan 0.000 0.424 4 T N 5.948 120.370 114.554 -0.220 0.000 2.770 4 T HA 0.597 4.947 4.350 0.000 0.000 0.283 4 T C -0.178 174.438 174.700 -0.139 0.000 0.988 4 T CA -0.168 61.865 62.100 -0.113 0.000 0.957 4 T CB 0.877 69.741 68.868 -0.006 0.000 0.930 4 T HN 0.401 nan 8.240 nan 0.000 0.443 5 I N 3.582 124.142 120.570 -0.017 0.000 2.301 5 I HA 0.304 4.474 4.170 0.000 0.000 0.292 5 I C -0.277 175.727 176.117 -0.188 0.000 1.046 5 I CA -0.768 60.459 61.300 -0.122 0.000 1.282 5 I CB 1.034 39.003 38.000 -0.051 0.000 1.409 5 I HN 0.246 nan 8.210 nan 0.000 0.484 6 V N 7.745 127.528 119.914 -0.218 0.000 2.347 6 V HA 0.271 4.391 4.120 0.000 0.000 0.280 6 V C -0.626 175.411 176.094 -0.094 0.000 1.021 6 V CA -0.533 61.744 62.300 -0.038 0.000 0.847 6 V CB 0.801 32.665 31.823 0.068 0.000 0.990 6 V HN 0.392 nan 8.190 nan 0.000 0.444 7 Y N 3.069 123.474 120.300 0.174 0.000 2.328 7 Y HA 0.722 5.272 4.550 0.000 0.000 0.337 7 Y C 0.437 176.443 175.900 0.178 0.000 1.008 7 Y CA -0.502 57.699 58.100 0.168 0.000 1.129 7 Y CB 1.794 40.329 38.460 0.125 0.000 1.185 7 Y HN 0.675 nan 8.280 nan 0.000 0.476 8 A N 2.021 125.036 122.820 0.324 0.000 2.359 8 A HA 0.766 5.086 4.320 0.000 0.000 0.303 8 A C -0.973 176.707 177.584 0.160 0.000 1.066 8 A CA -0.767 51.403 52.037 0.222 0.000 0.730 8 A CB 0.934 20.070 19.000 0.227 0.000 1.211 8 A HN 0.592 nan 8.150 nan 0.000 0.439 9 S N 1.087 116.837 115.700 0.082 0.000 2.456 9 S HA 0.586 5.056 4.470 0.000 0.000 0.316 9 S C -0.222 174.370 174.600 -0.013 0.000 1.089 9 S CA -0.533 57.702 58.200 0.057 0.000 1.101 9 S CB 1.357 64.590 63.200 0.054 0.000 0.995 9 S HN 0.603 nan 8.310 nan 0.000 0.468 10 V N 3.482 123.391 119.914 -0.009 0.000 2.732 10 V HA 0.357 4.477 4.120 0.000 0.000 0.310 10 V C 0.273 176.374 176.094 0.012 0.000 1.053 10 V CA -1.093 61.169 62.300 -0.064 0.000 0.957 10 V CB 1.618 33.345 31.823 -0.160 0.000 1.018 10 V HN 0.756 nan 8.190 nan 0.000 0.452 11 K N 1.337 121.750 120.400 0.021 0.000 2.485 11 K HA 0.063 4.383 4.320 0.000 0.000 0.277 11 K C 1.439 178.042 176.600 0.005 0.000 0.990 11 K CA 0.643 56.944 56.287 0.022 0.000 0.994 11 K CB 0.468 32.992 32.500 0.041 0.000 0.906 11 K HN 0.969 nan 8.250 nan 0.000 0.488 12 T N -1.575 112.984 114.554 0.008 0.000 2.881 12 T HA -0.165 4.185 4.350 0.000 0.000 0.270 12 T C 1.059 175.754 174.700 -0.007 0.000 1.068 12 T CA 1.542 63.646 62.100 0.008 0.000 1.131 12 T CB -0.193 68.679 68.868 0.007 0.000 0.871 12 T HN 0.730 nan 8.240 nan 0.000 0.479 13 D N -0.072 120.309 120.400 -0.032 0.000 2.342 13 D HA 0.095 4.735 4.640 0.000 0.000 0.221 13 D C 1.215 177.438 176.300 -0.129 0.000 1.101 13 D CA -0.115 53.850 54.000 -0.057 0.000 0.837 13 D CB -0.001 40.772 40.800 -0.046 0.000 0.938 13 D HN 0.209 nan 8.370 nan 0.000 0.508 14 K N 0.122 120.428 120.400 -0.157 0.000 2.414 14 K HA 0.111 4.432 4.320 0.000 0.000 0.204 14 K C 1.546 178.012 176.600 -0.222 0.000 1.026 14 K CA 0.407 56.484 56.287 -0.350 0.000 1.108 14 K CB 0.462 32.687 32.500 -0.457 0.000 0.855 14 K HN 0.343 nan 8.250 nan 0.000 0.517 15 T N -1.158 113.376 114.554 -0.034 0.000 2.708 15 T HA -0.114 4.236 4.350 0.000 0.000 0.266 15 T C 1.634 176.377 174.700 0.071 0.000 1.037 15 T CA 1.125 63.308 62.100 0.139 0.000 1.146 15 T CB -0.067 68.959 68.868 0.264 0.000 0.865 15 T HN 0.247 nan 8.240 nan 0.000 0.435 16 E N 1.653 121.847 120.200 -0.010 0.000 2.110 16 E HA 0.033 4.383 4.350 0.000 0.000 0.193 16 E C 2.657 179.198 176.600 -0.099 0.000 0.988 16 E CA 0.952 57.335 56.400 -0.027 0.000 0.804 16 E CB -0.368 29.311 29.700 -0.035 0.000 0.745 16 E HN 0.687 nan 8.360 nan 0.000 0.458 17 A N 1.033 123.691 122.820 -0.270 0.000 1.898 17 A HA -0.175 4.145 4.320 0.000 0.000 0.216 17 A C 1.972 179.392 177.584 -0.273 0.000 1.181 17 A CA 0.989 52.749 52.037 -0.461 0.000 0.620 17 A CB -0.682 17.639 19.000 -1.132 0.000 0.819 17 A HN 0.311 nan 8.150 nan 0.000 0.442 18 F N 0.820 120.546 119.950 -0.373 0.000 2.134 18 F HA -0.141 4.387 4.527 0.000 0.000 0.299 18 F C 2.185 177.977 175.800 -0.012 0.000 1.097 18 F CA 2.133 60.118 58.000 -0.025 0.000 1.264 18 F CB -0.177 38.718 39.000 -0.175 0.000 1.001 18 F HN 0.239 nan 8.300 nan 0.000 0.479 19 K N 0.113 120.433 120.400 -0.132 0.000 2.032 19 K HA -0.284 4.036 4.320 0.000 0.000 0.209 19 K C 2.178 178.734 176.600 -0.074 0.000 1.048 19 K CA 1.923 58.137 56.287 -0.121 0.000 0.927 19 K CB -0.352 32.162 32.500 0.023 0.000 0.712 19 K HN 0.251 nan 8.250 nan 0.000 0.441 20 E N 0.540 120.730 120.200 -0.017 0.000 2.072 20 E HA -0.103 4.247 4.350 0.000 0.000 0.191 20 E C 1.631 178.272 176.600 0.069 0.000 0.985 20 E CA 1.614 58.032 56.400 0.029 0.000 0.801 20 E CB -0.300 29.424 29.700 0.041 0.000 0.750 20 E HN 0.393 nan 8.360 nan 0.000 0.452 21 A N -0.484 122.407 122.820 0.117 0.000 1.930 21 A HA -0.123 4.197 4.320 0.000 0.000 0.217 21 A C 2.410 180.147 177.584 0.255 0.000 1.175 21 A CA 1.991 54.151 52.037 0.204 0.000 0.627 21 A CB -0.869 18.285 19.000 0.256 0.000 0.815 21 A HN 0.362 nan 8.150 nan 0.000 0.443 22 T N -0.688 113.916 114.554 0.085 0.000 2.942 22 T HA 0.021 4.371 4.350 0.000 0.000 0.265 22 T C 1.286 176.006 174.700 0.034 0.000 1.062 22 T CA 0.473 62.593 62.100 0.034 0.000 1.139 22 T CB -0.220 68.495 68.868 -0.254 0.000 0.883 22 T HN 0.540 nan 8.240 nan 0.000 0.468 26 H N 1.758 120.711 119.070 -0.194 0.000 2.289 26 H HA -0.103 4.453 4.556 0.000 0.000 0.296 26 H C 0.987 176.177 175.328 -0.230 0.000 1.091 26 H CA 2.266 58.207 56.048 -0.178 0.000 1.274 26 H CB 0.106 29.895 29.762 0.045 0.000 1.364 26 H HN 0.427 nan 8.280 nan 0.000 0.490 27 E N -0.276 119.802 120.200 -0.203 0.000 2.153 27 E HA -0.161 4.189 4.350 0.000 0.000 0.194 27 E C 2.413 178.808 176.600 -0.342 0.000 0.988 27 E CA 0.775 57.032 56.400 -0.237 0.000 0.811 27 E CB 0.160 29.823 29.700 -0.061 0.000 0.746 27 E HN 0.524 nan 8.360 nan 0.000 0.466 28 Q N -0.166 119.373 119.800 -0.435 0.000 2.212 28 Q HA 0.051 4.391 4.340 0.000 0.000 0.199 28 Q C 2.177 177.800 176.000 -0.628 0.000 0.950 28 Q CA 0.650 56.082 55.803 -0.619 0.000 0.863 28 Q CB 0.080 28.183 28.738 -1.058 0.000 0.944 28 Q HN 0.076 nan 8.270 nan 0.000 0.465 29 S N 1.530 116.852 115.700 -0.630 0.000 2.387 29 S HA -0.048 4.422 4.470 0.000 0.000 0.226 29 S C 1.968 176.340 174.600 -0.379 0.000 1.026 29 S CA 0.842 58.740 58.200 -0.502 0.000 0.972 29 S CB -0.267 62.140 63.200 -1.323 0.000 0.814 29 S HN 0.591 nan 8.310 nan 0.000 0.477 30 I N -0.448 119.856 120.570 -0.443 0.000 2.850 30 I HA -0.026 4.144 4.170 0.000 0.000 0.266 30 I C 1.552 177.561 176.117 -0.180 0.000 1.257 30 I CA 1.134 62.261 61.300 -0.288 0.000 1.465 30 I CB -0.215 37.586 38.000 -0.332 0.000 1.091 30 I HN 0.069 nan 8.210 nan 0.000 0.467 31 R N 1.622 122.015 120.500 -0.179 0.000 2.334 31 R HA 0.277 4.617 4.340 0.000 0.000 0.216 31 R C -0.033 176.240 176.300 -0.045 0.000 0.905 31 R CA 0.027 56.063 56.100 -0.107 0.000 1.064 31 R CB -0.217 30.008 30.300 -0.124 0.000 1.046 31 R HN 0.572 nan 8.270 nan 0.000 0.508 32 E N 2.301 122.495 120.200 -0.009 0.000 2.354 32 E HA 0.149 4.499 4.350 0.000 0.000 0.269 32 E C -2.380 174.271 176.600 0.085 0.000 1.036 32 E CA -2.037 54.414 56.400 0.085 0.000 0.876 32 E CB 0.461 30.289 29.700 0.214 0.000 1.009 32 E HN -0.143 nan 8.360 nan 0.000 0.416 33 P HA -0.042 nan 4.420 nan 0.000 0.260 33 P C 0.514 177.886 177.300 0.120 0.000 1.185 33 P CA 1.008 64.150 63.100 0.070 0.000 0.763 33 P CB 0.445 32.175 31.700 0.051 0.000 0.776 34 G N 2.037 110.898 108.800 0.102 0.000 2.195 34 G HA2 -0.255 3.705 3.960 0.000 0.000 0.246 34 G HA3 -0.255 3.705 3.960 0.000 0.000 0.246 34 G C 0.586 175.582 174.900 0.160 0.000 0.984 34 G CA -0.192 44.996 45.100 0.147 0.000 0.633 34 G HN 0.660 nan 8.290 nan 0.000 0.525 38 F N 1.380 121.326 119.950 -0.008 0.000 2.577 38 F HA 0.343 4.870 4.527 0.001 0.000 0.359 38 F C -0.892 175.029 175.800 0.203 0.000 1.535 38 F CA -0.539 57.471 58.000 0.016 0.000 1.093 38 F CB 0.741 39.687 39.000 -0.090 0.000 1.613 38 F HN 0.407 nan 8.300 nan 0.000 0.558 39 D N 2.654 123.162 120.400 0.179 0.000 2.382 39 D HA 0.273 4.913 4.640 0.000 0.000 0.245 39 D C 0.045 176.379 176.300 0.057 0.000 1.120 39 D CA 0.418 54.492 54.000 0.124 0.000 0.890 39 D CB 1.556 42.396 40.800 0.067 0.000 1.201 39 D HN 0.050 nan 8.370 nan 0.000 0.433 40 I N 2.888 123.471 120.570 0.023 0.000 2.389 40 I HA 0.339 4.509 4.170 0.000 0.000 0.288 40 I C -0.095 176.086 176.117 0.106 0.000 0.999 40 I CA -0.490 60.852 61.300 0.070 0.000 1.129 40 I CB 0.825 38.851 38.000 0.043 0.000 1.288 40 I HN 0.137 nan 8.210 nan 0.000 0.444 41 L N 5.236 126.566 121.223 0.178 0.000 2.370 41 L HA 0.575 4.915 4.340 0.000 0.000 0.266 41 L C -0.267 176.740 176.870 0.228 0.000 1.002 41 L CA -0.708 54.218 54.840 0.144 0.000 0.818 41 L CB 2.433 44.524 42.059 0.054 0.000 1.325 41 L HN 0.535 nan 8.230 nan 0.000 0.418 42 Q N 1.335 121.178 119.800 0.071 0.000 2.333 42 Q HA 0.365 4.705 4.340 0.000 0.000 0.267 42 Q C -0.636 175.252 176.000 -0.187 0.000 1.012 42 Q CA -0.459 55.217 55.803 -0.212 0.000 0.824 42 Q CB 2.261 30.871 28.738 -0.214 0.000 1.290 42 Q HN 0.683 nan 8.270 nan 0.000 0.449 43 S N 2.504 118.052 115.700 -0.254 0.000 2.549 43 S HA 0.213 4.683 4.470 0.000 0.000 0.283 43 S C 0.879 175.410 174.600 -0.115 0.000 1.320 43 S CA 0.447 58.569 58.200 -0.129 0.000 1.058 43 S CB 1.010 64.146 63.200 -0.107 0.000 0.882 43 S HN 0.741 nan 8.310 nan 0.000 0.498 44 A N 3.909 126.689 122.820 -0.067 0.000 2.014 44 A HA 0.017 4.337 4.320 0.000 0.000 0.218 44 A C 1.763 179.318 177.584 -0.049 0.000 1.163 44 A CA 1.193 53.197 52.037 -0.054 0.000 0.652 44 A CB -0.449 18.529 19.000 -0.037 0.000 0.808 44 A HN 0.906 nan 8.150 nan 0.000 0.449 45 D N -0.311 120.062 120.400 -0.044 0.000 2.224 45 D HA -0.036 4.604 4.640 0.000 0.000 0.205 45 D C -0.182 176.092 176.300 -0.043 0.000 0.965 45 D CA 1.142 55.121 54.000 -0.035 0.000 0.852 45 D CB 0.156 40.942 40.800 -0.023 0.000 0.947 45 D HN 0.436 nan 8.370 nan 0.000 0.494 46 D N -1.182 119.179 120.400 -0.066 0.000 2.591 46 D HA 0.071 4.712 4.640 0.000 0.000 0.222 46 D C -2.263 173.958 176.300 -0.131 0.000 1.360 46 D CA -1.465 52.492 54.000 -0.072 0.000 0.967 46 D CB 2.134 42.903 40.800 -0.051 0.000 1.456 46 D HN -0.185 nan 8.370 nan 0.000 0.588 47 P HA -0.052 nan 4.420 nan 0.000 0.230 47 P C 0.982 178.141 177.300 -0.236 0.000 1.158 47 P CA 0.755 63.747 63.100 -0.180 0.000 0.769 47 P CB -0.015 31.639 31.700 -0.077 0.000 0.807 48 T N -3.782 110.699 114.554 -0.122 0.000 3.129 48 T HA 0.131 4.482 4.350 0.000 0.000 0.251 48 T C 0.888 175.577 174.700 -0.018 0.000 1.117 48 T CA -0.240 61.864 62.100 0.006 0.000 1.034 48 T CB -0.229 68.661 68.868 0.037 0.000 0.968 48 T HN -0.018 nan 8.240 nan 0.000 0.526 49 R N 0.703 121.066 120.500 -0.229 0.000 2.338 49 R HA 0.637 4.977 4.340 0.000 0.000 0.317 49 R C -1.382 174.718 176.300 -0.332 0.000 0.968 49 R CA -0.462 55.574 56.100 -0.107 0.000 0.849 49 R CB 1.052 31.324 30.300 -0.047 0.000 1.128 49 R HN 0.265 nan 8.270 nan 0.000 0.448 50 F N 0.255 120.267 119.950 0.103 0.000 2.620 50 F HA 0.525 5.052 4.527 0.000 0.000 0.320 50 F C -0.065 175.826 175.800 0.152 0.000 1.069 50 F CA -1.123 56.974 58.000 0.162 0.000 0.953 50 F CB 2.039 41.219 39.000 0.301 0.000 1.322 50 F HN -0.002 nan 8.300 nan 0.000 0.479 51 V N 2.721 122.818 119.914 0.304 0.000 2.588 51 V HA 0.464 4.584 4.120 0.000 0.000 0.304 51 V C -1.007 175.161 176.094 0.124 0.000 1.042 51 V CA -0.740 61.625 62.300 0.108 0.000 0.877 51 V CB 2.030 33.830 31.823 -0.038 0.000 0.996 51 V HN 0.432 nan 8.190 nan 0.000 0.425 52 L N 5.123 126.370 121.223 0.041 0.000 2.265 52 L HA 0.440 4.780 4.340 0.000 0.000 0.289 52 L C -0.698 176.066 176.870 -0.177 0.000 1.033 52 L CA -0.197 54.584 54.840 -0.099 0.000 0.814 52 L CB 0.769 42.717 42.059 -0.185 0.000 1.203 52 L HN 0.644 nan 8.230 nan 0.000 0.423 53 Y N 3.448 123.569 120.300 -0.299 0.000 2.518 53 Y HA 0.365 4.915 4.550 0.000 0.000 0.344 53 Y C -0.212 175.480 175.900 -0.347 0.000 0.982 53 Y CA -0.351 57.591 58.100 -0.264 0.000 1.234 53 Y CB 0.568 38.922 38.460 -0.177 0.000 1.114 53 Y HN 0.580 nan 8.280 nan 0.000 0.515 54 E N 5.276 125.106 120.200 -0.618 0.000 2.101 54 E HA 0.590 4.940 4.350 0.000 0.000 0.260 54 E C -1.073 175.293 176.600 -0.389 0.000 0.897 54 E CA -0.720 55.357 56.400 -0.539 0.000 0.744 54 E CB 1.083 30.542 29.700 -0.403 0.000 1.140 54 E HN 0.657 nan 8.360 nan 0.000 0.419 55 A N 3.727 126.285 122.820 -0.436 0.000 2.331 55 A HA 0.664 4.984 4.320 0.000 0.000 0.320 55 A C -1.443 175.920 177.584 -0.368 0.000 1.138 55 A CA -0.424 51.435 52.037 -0.298 0.000 0.790 55 A CB 0.521 19.359 19.000 -0.271 0.000 1.206 55 A HN 0.539 nan 8.150 nan 0.000 0.470 56 Y N 0.742 121.074 120.300 0.054 0.000 2.605 56 Y HA 0.378 4.928 4.550 0.000 0.000 0.343 56 Y C 1.309 177.258 175.900 0.082 0.000 1.036 56 Y CA -0.982 57.160 58.100 0.070 0.000 1.065 56 Y CB 1.718 40.218 38.460 0.066 0.000 1.288 56 Y HN 0.636 nan 8.280 nan 0.000 0.481 57 K N 0.251 120.787 120.400 0.226 0.000 2.097 57 K HA -0.047 4.273 4.320 0.000 0.000 0.206 57 K C 0.455 177.140 176.600 0.143 0.000 1.049 57 K CA 1.591 57.968 56.287 0.151 0.000 0.933 57 K CB -0.246 32.318 32.500 0.107 0.000 0.717 57 K HN 0.865 nan 8.250 nan 0.000 0.442 58 T N -4.098 110.528 114.554 0.119 0.000 2.864 58 T HA 0.356 4.706 4.350 0.000 0.000 0.299 58 T C 0.744 175.325 174.700 -0.200 0.000 1.166 58 T CA -0.906 61.200 62.100 0.010 0.000 1.007 58 T CB 2.587 71.432 68.868 -0.039 0.000 1.219 58 T HN 0.018 nan 8.240 nan 0.000 0.506 59 R N 0.791 121.001 120.500 -0.485 0.000 2.117 59 R HA -0.132 4.208 4.340 0.000 0.000 0.243 59 R C 2.222 178.170 176.300 -0.586 0.000 1.143 59 R CA 2.020 57.479 56.100 -1.068 0.000 0.968 59 R CB -0.312 29.509 30.300 -0.799 0.000 0.863 59 R HN 0.765 nan 8.270 nan 0.000 0.444 60 K N 0.008 120.207 120.400 -0.334 0.000 2.103 60 K HA -0.170 4.150 4.320 0.000 0.000 0.207 60 K C 1.232 177.680 176.600 -0.254 0.000 1.048 60 K CA 1.999 58.143 56.287 -0.239 0.000 0.930 60 K CB 0.009 32.420 32.500 -0.148 0.000 0.716 60 K HN 0.226 nan 8.250 nan 0.000 0.444 61 D N 0.295 120.543 120.400 -0.254 0.000 2.117 61 D HA -0.118 4.522 4.640 0.000 0.000 0.198 61 D C 1.797 177.690 176.300 -0.679 0.000 0.982 61 D CA 1.300 55.130 54.000 -0.283 0.000 0.828 61 D CB -0.184 40.586 40.800 -0.051 0.000 0.967 61 D HN 0.355 nan 8.370 nan 0.000 0.464 62 A N 1.231 123.584 122.820 -0.779 0.000 1.902 62 A HA -0.056 4.264 4.320 0.000 0.000 0.217 62 A C 2.339 179.664 177.584 -0.431 0.000 1.181 62 A CA 2.179 53.732 52.037 -0.806 0.000 0.623 62 A CB -0.709 18.062 19.000 -0.382 0.000 0.818 62 A HN 0.229 nan 8.150 nan 0.000 0.443 63 A N -0.028 122.580 122.820 -0.355 0.000 1.908 63 A HA 0.099 4.419 4.320 0.000 0.000 0.218 63 A C 2.512 179.958 177.584 -0.231 0.000 1.181 63 A CA 2.263 54.151 52.037 -0.249 0.000 0.627 63 A CB -1.072 17.804 19.000 -0.208 0.000 0.818 63 A HN 1.122 nan 8.150 nan 0.000 0.445 64 A N -0.851 121.834 122.820 -0.226 0.000 1.933 64 A HA -0.196 4.124 4.320 0.000 0.000 0.218 64 A C 1.970 179.456 177.584 -0.164 0.000 1.175 64 A CA 2.176 54.114 52.037 -0.165 0.000 0.628 64 A CB -0.916 18.008 19.000 -0.126 0.000 0.814 64 A HN 0.828 nan 8.150 nan 0.000 0.444 65 H N 0.211 119.093 119.070 -0.314 0.000 2.390 65 H HA -0.074 4.482 4.556 0.000 0.000 0.298 65 H C 1.623 176.740 175.328 -0.352 0.000 1.106 65 H CA 2.214 58.103 56.048 -0.265 0.000 1.297 65 H CB -0.133 29.484 29.762 -0.241 0.000 1.375 65 H HN 0.444 nan 8.280 nan 0.000 0.509 66 K N -0.128 119.918 120.400 -0.589 0.000 2.525 66 K HA -0.027 4.293 4.320 0.000 0.000 0.192 66 K C 0.834 177.235 176.600 -0.332 0.000 1.029 66 K CA 0.630 56.387 56.287 -0.883 0.000 1.029 66 K CB 0.424 32.512 32.500 -0.686 0.000 0.814 66 K HN 0.424 nan 8.250 nan 0.000 0.503 67 E N 0.400 120.462 120.200 -0.230 0.000 2.481 67 E HA -0.015 4.335 4.350 0.000 0.000 0.198 67 E C 0.533 177.076 176.600 -0.095 0.000 1.027 67 E CA 0.266 56.602 56.400 -0.106 0.000 0.900 67 E CB 0.447 30.090 29.700 -0.094 0.000 0.993 67 E HN 0.264 nan 8.360 nan 0.000 0.482 68 T N -2.123 112.323 114.554 -0.179 0.000 2.899 68 T HA 0.454 4.804 4.350 0.000 0.000 0.295 68 T C 1.367 175.969 174.700 -0.163 0.000 1.033 68 T CA 0.024 61.997 62.100 -0.211 0.000 1.084 68 T CB 1.953 70.540 68.868 -0.468 0.000 0.979 68 T HN -0.046 nan 8.240 nan 0.000 0.532 69 A N 1.613 124.393 122.820 -0.066 0.000 1.930 69 A HA -0.106 4.214 4.320 0.000 0.000 0.217 69 A C 2.253 179.839 177.584 0.003 0.000 1.175 69 A CA 1.585 53.618 52.037 -0.006 0.000 0.627 69 A CB -1.178 17.849 19.000 0.045 0.000 0.815 69 A HN 1.074 nan 8.150 nan 0.000 0.443 70 H N -2.834 116.251 119.070 0.026 0.000 2.395 70 H HA -0.162 4.394 4.556 0.000 0.000 0.299 70 H C 2.086 177.457 175.328 0.072 0.000 1.070 70 H CA 1.616 57.684 56.048 0.034 0.000 1.356 70 H CB -1.063 28.703 29.762 0.007 0.000 1.401 70 H HN 0.561 nan 8.280 nan 0.000 0.524 71 Y N 2.288 122.310 120.300 -0.463 0.000 2.128 71 Y HA -0.157 4.393 4.550 0.000 0.000 0.284 71 Y C 2.617 178.522 175.900 0.008 0.000 1.154 71 Y CA 1.469 59.414 58.100 -0.258 0.000 1.149 71 Y CB -0.598 37.481 38.460 -0.634 0.000 0.976 71 Y HN 0.075 nan 8.280 nan 0.000 0.505 72 L N -0.826 120.296 121.223 -0.168 0.000 2.046 72 L HA -0.227 4.113 4.340 0.000 0.000 0.208 72 L C 2.372 179.140 176.870 -0.170 0.000 1.077 72 L CA 1.811 56.533 54.840 -0.197 0.000 0.747 72 L CB -0.950 41.084 42.059 -0.042 0.000 0.896 72 L HN 0.216 nan 8.230 nan 0.000 0.432 73 T N -1.258 113.251 114.554 -0.074 0.000 2.684 73 T HA -0.263 4.087 4.350 0.000 0.000 0.267 73 T C 1.332 176.008 174.700 -0.040 0.000 1.036 73 T CA 1.702 63.777 62.100 -0.042 0.000 1.148 73 T CB -0.388 68.495 68.868 0.025 0.000 0.863 73 T HN 0.509 nan 8.240 nan 0.000 0.436 74 W N 2.448 123.637 121.300 -0.184 0.000 2.354 74 W HA -0.096 4.564 4.660 0.000 0.000 0.315 74 W C 2.582 178.954 176.519 -0.244 0.000 1.206 74 W CA 1.229 58.474 57.345 -0.166 0.000 1.290 74 W CB -0.351 29.059 29.460 -0.084 0.000 1.152 74 W HN 0.006 nan 8.180 nan 0.000 0.489 75 R N 0.359 120.704 120.500 -0.258 0.000 2.096 75 R HA -0.227 4.113 4.340 0.000 0.000 0.240 75 R C 1.720 177.753 176.300 -0.444 0.000 1.139 75 R CA 2.442 58.255 56.100 -0.478 0.000 0.952 75 R CB -0.817 29.164 30.300 -0.531 0.000 0.854 75 R HN 0.148 nan 8.270 nan 0.000 0.436 76 D N -0.695 119.504 120.400 -0.337 0.000 2.117 76 D HA -0.090 4.550 4.640 0.000 0.000 0.198 76 D C 1.819 177.882 176.300 -0.394 0.000 0.982 76 D CA 1.703 55.528 54.000 -0.290 0.000 0.828 76 D CB -0.456 40.224 40.800 -0.199 0.000 0.967 76 D HN 0.256 nan 8.370 nan 0.000 0.464 77 T N 0.427 114.713 114.554 -0.446 0.000 2.746 77 T HA -0.107 4.243 4.350 0.000 0.000 0.267 77 T C 2.065 176.119 174.700 -1.078 0.000 1.039 77 T CA 1.618 63.347 62.100 -0.618 0.000 1.142 77 T CB -0.175 68.426 68.868 -0.444 0.000 0.866 77 T HN 0.171 nan 8.240 nan 0.000 0.444 78 V N -0.183 119.160 119.914 -0.951 0.000 3.406 78 V HA 0.442 4.562 4.120 0.000 0.000 0.263 78 V C 2.487 178.229 176.094 -0.586 0.000 1.172 78 V CA 0.626 62.415 62.300 -0.851 0.000 1.140 78 V CB -1.227 30.238 31.823 -0.598 0.000 0.784 78 V HN 0.372 nan 8.190 nan 0.000 0.467 79 A N 1.078 123.576 122.820 -0.537 0.000 1.892 79 A HA -0.310 4.010 4.320 0.000 0.000 0.218 79 A C 1.934 179.381 177.584 -0.228 0.000 1.188 79 A CA 2.481 54.327 52.037 -0.318 0.000 0.631 79 A CB -0.915 17.931 19.000 -0.257 0.000 0.822 79 A HN 0.588 nan 8.150 nan 0.000 0.447 80 D N -1.995 118.219 120.400 -0.310 0.000 2.363 80 D HA 0.004 4.644 4.640 0.000 0.000 0.226 80 D C 0.347 176.697 176.300 0.083 0.000 1.020 80 D CA 0.100 54.018 54.000 -0.137 0.000 0.892 80 D CB 0.040 40.762 40.800 -0.131 0.000 0.900 80 D HN 0.473 nan 8.370 nan 0.000 0.531 84 E N 0.545 120.762 120.200 0.028 0.000 2.430 84 E HA 0.602 4.952 4.350 0.000 0.000 0.279 84 E C -3.025 173.601 176.600 0.043 0.000 1.003 84 E CA -2.039 54.380 56.400 0.033 0.000 0.801 84 E CB 1.124 30.845 29.700 0.034 0.000 1.313 84 E HN 0.025 nan 8.360 nan 0.000 0.459 85 P HA 0.034 nan 4.420 nan 0.000 0.264 85 P C -0.604 176.755 177.300 0.098 0.000 1.183 85 P CA 0.114 63.253 63.100 0.065 0.000 0.763 85 P CB 0.398 32.135 31.700 0.060 0.000 0.807 86 R N 2.191 122.770 120.500 0.131 0.000 2.679 86 R HA 0.186 4.526 4.340 0.000 0.000 0.268 86 R C 0.495 176.909 176.300 0.190 0.000 1.044 86 R CA 0.134 56.350 56.100 0.193 0.000 1.105 86 R CB 0.350 30.808 30.300 0.264 0.000 0.989 86 R HN 0.376 nan 8.270 nan 0.000 0.447 87 K N 1.057 121.598 120.400 0.234 0.000 2.376 87 K HA 0.323 4.643 4.320 0.000 0.000 0.257 87 K C -0.363 176.411 176.600 0.290 0.000 0.939 87 K CA -0.572 55.848 56.287 0.221 0.000 0.809 87 K CB 2.433 35.043 32.500 0.184 0.000 1.121 87 K HN 0.815 nan 8.250 nan 0.000 0.425 88 G N 1.160 110.090 108.800 0.217 0.000 2.372 88 G HA2 0.503 4.463 3.960 0.000 0.000 0.323 88 G HA3 0.503 4.463 3.960 0.000 0.000 0.323 88 G C -0.801 174.200 174.900 0.169 0.000 1.152 88 G CA -0.429 44.787 45.100 0.193 0.000 0.906 88 G HN 0.236 nan 8.290 nan 0.000 0.460 89 V N 3.630 123.666 119.914 0.202 0.000 2.448 89 V HA 0.398 4.518 4.120 0.000 0.000 0.295 89 V C 0.009 176.088 176.094 -0.026 0.000 1.025 89 V CA -0.613 61.756 62.300 0.114 0.000 0.859 89 V CB 1.400 33.389 31.823 0.277 0.000 0.988 89 V HN 0.627 nan 8.190 nan 0.000 0.431 90 I N 5.239 125.660 120.570 -0.248 0.000 2.353 90 I HA 0.505 4.676 4.170 0.000 0.000 0.293 90 I C -0.808 174.981 176.117 -0.546 0.000 0.992 90 I CA -0.238 60.863 61.300 -0.332 0.000 1.268 90 I CB 1.005 38.839 38.000 -0.277 0.000 1.387 90 I HN 0.507 nan 8.210 nan 0.000 0.478 91 Y N 2.747 122.901 120.300 -0.243 0.000 2.581 91 Y HA 0.661 5.211 4.550 -0.000 0.000 0.345 91 Y C 0.497 176.297 175.900 -0.166 0.000 1.036 91 Y CA -1.010 57.014 58.100 -0.127 0.000 1.042 91 Y CB 2.084 40.510 38.460 -0.056 0.000 1.289 91 Y HN 0.510 nan 8.280 nan 0.000 0.471 92 G N -0.100 108.775 108.800 0.126 0.000 2.372 92 G HA2 0.485 4.445 3.960 0.000 0.000 0.323 92 G HA3 0.485 4.445 3.960 0.000 0.000 0.323 92 G C -0.392 174.580 174.900 0.121 0.000 1.152 92 G CA -0.747 44.407 45.100 0.090 0.000 0.906 92 G HN 0.875 nan 8.290 nan 0.000 0.460 93 G N 0.993 109.848 108.800 0.091 0.000 2.358 93 G HA2 0.390 4.350 3.960 0.000 0.000 0.273 93 G HA3 0.390 4.350 3.960 0.000 0.000 0.273 93 G C 0.832 175.777 174.900 0.075 0.000 1.215 93 G CA -0.474 44.681 45.100 0.091 0.000 0.910 93 G HN 0.541 nan 8.290 nan 0.000 0.467 94 L N 1.664 122.884 121.223 -0.006 0.000 2.200 94 L HA 0.254 4.594 4.340 0.000 0.000 0.200 94 L C -0.077 176.431 176.870 -0.603 0.000 1.072 94 L CA 0.586 55.267 54.840 -0.266 0.000 0.787 94 L CB -0.007 41.842 42.059 -0.350 0.000 0.957 94 L HN 0.435 nan 8.230 nan 0.000 0.459 95 Y N 0.017 120.362 120.300 0.075 0.000 2.457 95 Y HA 0.443 4.993 4.550 0.000 0.000 0.343 95 Y C -1.942 173.971 175.900 0.022 0.000 0.994 95 Y CA -2.947 55.160 58.100 0.011 0.000 1.031 95 Y CB 0.232 38.683 38.460 -0.015 0.000 1.246 95 Y HN -0.068 nan 8.280 nan 0.000 0.449 96 P HA 0.234 nan 4.420 nan 0.000 0.274 96 P C -0.233 177.068 177.300 0.001 0.000 1.231 96 P CA -0.432 62.740 63.100 0.119 0.000 0.790 96 P CB 0.929 32.666 31.700 0.061 0.000 0.951 97 T N -1.873 112.621 114.554 -0.099 0.000 2.824 97 T HA 0.518 4.868 4.350 0.000 0.000 0.277 97 T C 0.849 175.416 174.700 -0.223 0.000 0.975 97 T CA -0.409 61.401 62.100 -0.483 0.000 0.966 97 T CB 0.547 69.027 68.868 -0.646 0.000 1.054 97 T HN 0.515 nan 8.240 nan 0.000 0.533 98 G N 0.000 108.685 108.800 -0.192 0.000 5.446 98 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 98 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 98 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 98 G HN 0.000 nan 8.290 nan 0.000 0.925