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 1yij_1_V DATA FIRST_RESID 1 DATA SEQUENCE TVLHVQEIRD MTPAEREAEL DDLKTELLNA RAVQAAGGAP ENPGRIKELR DATA SEQUENCE KAIARIKTIQ GEEGD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.552 174.700 -0.246 0.000 1.109 1 T CA 0.000 61.947 62.100 -0.255 0.000 1.349 1 T CB 0.000 68.809 68.868 -0.098 0.000 0.612 2 V N 1.948 121.816 119.914 -0.076 0.000 2.527 2 V HA 0.103 4.223 4.120 0.000 0.000 0.255 2 V C 1.230 177.344 176.094 0.034 0.000 1.081 2 V CA 1.897 64.203 62.300 0.011 0.000 1.092 2 V CB -0.717 31.111 31.823 0.008 0.000 0.673 2 V HN 0.552 nan 8.190 nan 0.000 0.470 3 L N -0.302 120.885 121.223 -0.062 0.000 2.325 3 L HA 0.598 4.938 4.340 0.000 0.000 0.281 3 L C -0.524 176.275 176.870 -0.119 0.000 1.004 3 L CA -0.453 54.381 54.840 -0.009 0.000 0.823 3 L CB 1.290 43.342 42.059 -0.012 0.000 1.236 3 L HN 0.195 nan 8.230 nan 0.000 0.415 4 H N 2.145 121.215 119.070 -0.000 0.000 2.559 4 H HA 0.469 5.025 4.556 -0.000 0.000 0.343 4 H C 1.077 176.405 175.328 -0.000 0.000 1.209 4 H CA -0.395 55.653 56.048 -0.000 0.000 1.287 4 H CB 1.366 31.128 29.762 -0.000 0.000 1.650 4 H HN 0.386 nan 8.280 nan 0.000 0.567 5 V N 0.472 120.463 119.914 0.128 0.000 2.261 5 V HA -0.279 3.841 4.120 0.000 0.000 0.246 5 V C 2.044 178.176 176.094 0.063 0.000 1.047 5 V CA 1.888 64.228 62.300 0.067 0.000 1.015 5 V CB -0.603 31.251 31.823 0.051 0.000 0.642 5 V HN 0.708 nan 8.190 nan 0.000 0.446 6 Q N 0.136 119.978 119.800 0.069 0.000 1.985 6 Q HA -0.294 4.046 4.340 0.000 0.000 0.207 6 Q C 2.280 178.301 176.000 0.035 0.000 0.996 6 Q CA 2.265 58.091 55.803 0.038 0.000 0.851 6 Q CB -0.422 28.327 28.738 0.018 0.000 0.921 6 Q HN 0.727 nan 8.270 nan 0.000 0.418 7 E N 0.471 120.701 120.200 0.049 0.000 2.169 7 E HA -0.236 4.114 4.350 0.000 0.000 0.202 7 E C 1.988 178.609 176.600 0.034 0.000 1.016 7 E CA 1.272 57.697 56.400 0.042 0.000 0.817 7 E CB -0.362 29.379 29.700 0.067 0.000 0.736 7 E HN 0.445 nan 8.360 nan 0.000 0.462 8 I N 0.421 121.014 120.570 0.038 0.000 2.353 8 I HA -0.201 3.969 4.170 0.000 0.000 0.248 8 I C 2.488 178.616 176.117 0.018 0.000 1.119 8 I CA 0.936 62.251 61.300 0.025 0.000 1.417 8 I CB -0.162 37.852 38.000 0.023 0.000 1.078 8 I HN 0.003 nan 8.210 nan 0.000 0.421 9 R N 0.458 120.970 120.500 0.019 0.000 2.153 9 R HA -0.094 4.246 4.340 0.000 0.000 0.218 9 R C 1.438 177.744 176.300 0.011 0.000 1.072 9 R CA 0.867 56.975 56.100 0.014 0.000 0.990 9 R CB -0.083 30.225 30.300 0.014 0.000 0.889 9 R HN 0.304 nan 8.270 nan 0.000 0.452 10 D N 0.195 120.602 120.400 0.012 0.000 2.347 10 D HA -0.021 4.619 4.640 0.000 0.000 0.215 10 D C 0.715 177.019 176.300 0.008 0.000 0.976 10 D CA 0.739 54.743 54.000 0.008 0.000 0.884 10 D CB 0.195 40.999 40.800 0.007 0.000 0.915 10 D HN 0.193 nan 8.370 nan 0.000 0.526 11 M N -0.198 119.407 119.600 0.009 0.000 2.157 11 M HA 0.068 4.548 4.480 0.000 0.000 0.304 11 M C 0.883 177.187 176.300 0.006 0.000 1.171 11 M CA 0.364 55.669 55.300 0.008 0.000 1.157 11 M CB 0.841 33.447 32.600 0.010 0.000 1.403 11 M HN -0.267 nan 8.290 nan 0.000 0.473 12 T N -0.098 114.459 114.554 0.005 0.000 2.943 12 T HA 0.286 4.636 4.350 0.000 0.000 0.284 12 T C -1.922 172.780 174.700 0.004 0.000 1.015 12 T CA -2.119 59.983 62.100 0.004 0.000 1.042 12 T CB 1.237 70.107 68.868 0.003 0.000 1.055 12 T HN 0.329 nan 8.240 nan 0.000 0.500 13 P HA -0.158 nan 4.420 nan 0.000 0.217 13 P C 1.076 178.378 177.300 0.003 0.000 1.158 13 P CA 1.656 64.758 63.100 0.003 0.000 0.887 13 P CB 0.025 31.727 31.700 0.003 0.000 0.792 14 A N -0.817 122.005 122.820 0.003 0.000 2.067 14 A HA -0.187 4.133 4.320 0.000 0.000 0.219 14 A C 2.023 179.609 177.584 0.003 0.000 1.158 14 A CA 1.428 53.467 52.037 0.003 0.000 0.661 14 A CB -0.930 18.071 19.000 0.002 0.000 0.801 14 A HN 0.229 nan 8.150 nan 0.000 0.452 15 E N -0.579 119.623 120.200 0.004 0.000 2.170 15 E HA -0.065 4.285 4.350 0.000 0.000 0.191 15 E C 2.241 178.844 176.600 0.005 0.000 0.981 15 E CA 0.441 56.844 56.400 0.005 0.000 0.830 15 E CB -0.039 29.665 29.700 0.005 0.000 0.775 15 E HN 0.533 nan 8.360 nan 0.000 0.470 16 R N 1.009 121.512 120.500 0.005 0.000 2.062 16 R HA -0.073 4.267 4.340 0.000 0.000 0.229 16 R C 2.122 178.424 176.300 0.004 0.000 1.128 16 R CA 1.053 57.156 56.100 0.005 0.000 0.960 16 R CB -0.211 30.093 30.300 0.005 0.000 0.855 16 R HN 0.214 nan 8.270 nan 0.000 0.432 17 E N 1.050 121.252 120.200 0.003 0.000 2.085 17 E HA -0.191 4.159 4.350 0.000 0.000 0.194 17 E C 2.070 178.672 176.600 0.002 0.000 0.994 17 E CA 1.303 57.705 56.400 0.002 0.000 0.801 17 E CB -0.148 29.554 29.700 0.002 0.000 0.743 17 E HN 0.345 nan 8.360 nan 0.000 0.453 18 A N 1.448 124.270 122.820 0.003 0.000 1.898 18 A HA -0.217 4.103 4.320 0.000 0.000 0.216 18 A C 2.094 179.680 177.584 0.003 0.000 1.181 18 A CA 1.621 53.660 52.037 0.003 0.000 0.620 18 A CB -0.327 18.675 19.000 0.003 0.000 0.819 18 A HN 0.119 nan 8.150 nan 0.000 0.442 19 E N -0.350 119.852 120.200 0.004 0.000 2.150 19 E HA -0.126 4.224 4.350 0.000 0.000 0.193 19 E C 1.704 178.306 176.600 0.003 0.000 0.985 19 E CA 0.886 57.289 56.400 0.004 0.000 0.814 19 E CB -0.367 29.337 29.700 0.006 0.000 0.752 19 E HN 0.390 nan 8.360 nan 0.000 0.466 20 L N 1.049 122.273 121.223 0.002 0.000 1.961 20 L HA -0.156 4.184 4.340 0.000 0.000 0.210 20 L C 1.714 178.585 176.870 0.000 0.000 1.072 20 L CA 2.217 57.058 54.840 0.001 0.000 0.749 20 L CB -0.875 41.185 42.059 0.001 0.000 0.889 20 L HN 0.121 nan 8.230 nan 0.000 0.432 21 D N -0.356 120.044 120.400 0.001 0.000 2.239 21 D HA -0.217 4.423 4.640 0.000 0.000 0.202 21 D C 1.682 177.983 176.300 0.001 0.000 0.993 21 D CA 1.458 55.458 54.000 0.001 0.000 0.874 21 D CB -0.026 40.774 40.800 0.001 0.000 0.922 21 D HN 0.511 nan 8.370 nan 0.000 0.464 22 D N 0.331 120.732 120.400 0.001 0.000 2.077 22 D HA -0.066 4.574 4.640 0.000 0.000 0.196 22 D C 2.528 178.829 176.300 0.000 0.000 0.986 22 D CA 0.342 54.343 54.000 0.001 0.000 0.829 22 D CB -0.232 40.569 40.800 0.002 0.000 0.983 22 D HN 0.218 nan 8.370 nan 0.000 0.453 23 L N 1.009 122.232 121.223 -0.000 0.000 2.013 23 L HA -0.222 4.118 4.340 0.000 0.000 0.212 23 L C 2.548 179.417 176.870 -0.002 0.000 1.073 23 L CA 1.356 56.196 54.840 -0.002 0.000 0.753 23 L CB -0.369 41.688 42.059 -0.003 0.000 0.890 23 L HN -0.004 nan 8.230 nan 0.000 0.432 24 K N -0.647 119.752 120.400 -0.002 0.000 2.044 24 K HA -0.201 4.119 4.320 0.000 0.000 0.210 24 K C 2.067 178.666 176.600 -0.001 0.000 1.049 24 K CA 2.109 58.395 56.287 -0.002 0.000 0.927 24 K CB -0.379 32.120 32.500 -0.001 0.000 0.713 24 K HN 0.332 nan 8.250 nan 0.000 0.443 25 T N 0.770 115.323 114.554 -0.001 0.000 2.746 25 T HA -0.172 4.178 4.350 0.000 0.000 0.267 25 T C 1.740 176.440 174.700 -0.001 0.000 1.039 25 T CA 1.313 63.412 62.100 -0.001 0.000 1.142 25 T CB -0.115 68.753 68.868 -0.000 0.000 0.866 25 T HN 0.361 nan 8.240 nan 0.000 0.444 26 E N 0.296 120.495 120.200 -0.001 0.000 2.051 26 E HA -0.141 4.209 4.350 0.000 0.000 0.192 26 E C 2.177 178.776 176.600 -0.002 0.000 0.991 26 E CA 0.857 57.257 56.400 -0.001 0.000 0.799 26 E CB -0.163 29.536 29.700 -0.001 0.000 0.748 26 E HN 0.241 nan 8.360 nan 0.000 0.449 27 L N 0.932 122.154 121.223 -0.003 0.000 1.989 27 L HA -0.192 4.148 4.340 0.000 0.000 0.211 27 L C 2.363 179.232 176.870 -0.002 0.000 1.071 27 L CA 1.535 56.374 54.840 -0.003 0.000 0.749 27 L CB -0.763 41.294 42.059 -0.004 0.000 0.890 27 L HN 0.261 nan 8.230 nan 0.000 0.431 28 L N -0.015 121.207 121.223 -0.002 0.000 2.079 28 L HA -0.226 4.114 4.340 0.000 0.000 0.210 28 L C 2.163 179.032 176.870 -0.001 0.000 1.081 28 L CA 1.806 56.645 54.840 -0.002 0.000 0.752 28 L CB -0.905 41.153 42.059 -0.001 0.000 0.896 28 L HN 0.426 nan 8.230 nan 0.000 0.433 29 N N -0.553 118.146 118.700 -0.001 0.000 2.409 29 N HA -0.014 4.726 4.740 0.000 0.000 0.179 29 N C 1.717 177.226 175.510 -0.001 0.000 1.032 29 N CA 1.055 54.104 53.050 -0.001 0.000 0.898 29 N CB -0.062 38.424 38.487 -0.001 0.000 0.971 29 N HN 0.501 nan 8.380 nan 0.000 0.441 30 A N 1.538 124.357 122.820 -0.002 0.000 1.898 30 A HA -0.017 4.303 4.320 0.000 0.000 0.214 30 A C 2.247 179.830 177.584 -0.002 0.000 1.183 30 A CA 0.719 52.755 52.037 -0.002 0.000 0.622 30 A CB -0.229 18.770 19.000 -0.003 0.000 0.824 30 A HN 0.151 nan 8.150 nan 0.000 0.444 31 R N -0.335 120.164 120.500 -0.002 0.000 2.092 31 R HA -0.042 4.298 4.340 0.000 0.000 0.231 31 R C 2.426 178.725 176.300 -0.002 0.000 1.119 31 R CA 1.118 57.217 56.100 -0.002 0.000 0.970 31 R CB -0.418 29.881 30.300 -0.002 0.000 0.864 31 R HN 0.500 nan 8.270 nan 0.000 0.440 32 A N 0.676 123.496 122.820 -0.001 0.000 1.902 32 A HA -0.102 4.218 4.320 0.000 0.000 0.217 32 A C 2.300 179.883 177.584 -0.001 0.000 1.181 32 A CA 1.272 53.308 52.037 -0.001 0.000 0.623 32 A CB -0.457 18.543 19.000 -0.001 0.000 0.818 32 A HN 0.118 nan 8.150 nan 0.000 0.443 33 V N -0.010 119.904 119.914 -0.001 0.000 2.626 33 V HA -0.263 3.857 4.120 0.000 0.000 0.252 33 V C 2.616 178.709 176.094 -0.001 0.000 1.067 33 V CA 2.188 64.487 62.300 -0.001 0.000 1.081 33 V CB -0.646 31.177 31.823 -0.001 0.000 0.686 33 V HN 0.786 nan 8.190 nan 0.000 0.468 34 Q N -0.217 119.582 119.800 -0.001 0.000 2.187 34 Q HA -0.067 4.273 4.340 0.000 0.000 0.199 34 Q C 2.222 178.221 176.000 -0.001 0.000 0.957 34 Q CA 1.244 57.047 55.803 -0.001 0.000 0.857 34 Q CB -0.164 28.573 28.738 -0.002 0.000 0.929 34 Q HN 0.617 nan 8.270 nan 0.000 0.453 35 A N 0.564 123.383 122.820 -0.001 0.000 1.972 35 A HA -0.021 4.299 4.320 0.000 0.000 0.219 35 A C 2.014 179.597 177.584 -0.001 0.000 1.169 35 A CA 1.434 53.471 52.037 -0.001 0.000 0.635 35 A CB -0.540 18.460 19.000 -0.001 0.000 0.810 35 A HN 0.463 nan 8.150 nan 0.000 0.446 36 A N -1.545 121.274 122.820 -0.001 0.000 2.278 36 A HA 0.435 4.755 4.320 0.000 0.000 0.212 36 A C 1.676 179.259 177.584 -0.001 0.000 1.213 36 A CA 0.999 53.035 52.037 -0.001 0.000 0.840 36 A CB -1.097 17.902 19.000 -0.001 0.000 0.866 36 A HN 1.809 nan 8.150 nan 0.000 0.489 37 G N -0.884 107.915 108.800 -0.001 0.000 2.187 37 G HA2 -0.119 3.841 3.960 0.000 0.000 0.261 37 G HA3 -0.119 3.841 3.960 0.000 0.000 0.261 37 G C 0.721 175.621 174.900 -0.001 0.000 1.000 37 G CA 0.331 45.430 45.100 -0.001 0.000 0.718 37 G HN 1.475 nan 8.290 nan 0.000 0.519 38 G N -0.479 108.320 108.800 -0.001 0.000 2.299 38 G HA2 0.564 4.524 3.960 0.000 0.000 0.256 38 G HA3 0.564 4.524 3.960 0.000 0.000 0.256 38 G C 1.067 175.966 174.900 -0.001 0.000 1.259 38 G CA 0.529 45.628 45.100 -0.001 0.000 0.943 38 G HN 1.395 nan 8.290 nan 0.000 0.479 39 A N 4.742 127.561 122.820 -0.001 0.000 2.169 39 A HA 0.193 4.513 4.320 0.000 0.000 0.212 39 A C 0.308 177.891 177.584 -0.001 0.000 1.153 39 A CA 0.384 52.421 52.037 -0.001 0.000 0.756 39 A CB -0.246 18.753 19.000 -0.001 0.000 0.813 39 A HN 0.579 nan 8.150 nan 0.000 0.471 40 P HA -0.019 nan 4.420 nan 0.000 0.269 40 P C -0.062 177.238 177.300 -0.001 0.000 1.376 40 P CA 0.143 63.243 63.100 -0.001 0.000 0.775 40 P CB -0.376 31.324 31.700 -0.000 0.000 1.345 41 E N 1.091 121.290 120.200 -0.001 0.000 2.563 41 E HA 0.086 4.436 4.350 0.000 0.000 0.260 41 E C 0.438 177.037 176.600 -0.002 0.000 1.391 41 E CA 0.225 56.624 56.400 -0.001 0.000 1.079 41 E CB 0.097 29.796 29.700 -0.002 0.000 0.984 41 E HN 0.112 nan 8.360 nan 0.000 0.563 42 N N 0.224 118.923 118.700 -0.002 0.000 2.725 42 N HA 0.086 4.826 4.740 0.000 0.000 0.225 42 N C -2.427 173.081 175.510 -0.003 0.000 1.465 42 N CA -0.437 52.611 53.050 -0.002 0.000 0.830 42 N CB 0.995 39.480 38.487 -0.002 0.000 1.460 42 N HN 0.166 nan 8.380 nan 0.000 0.538 43 P HA -0.225 nan 4.420 nan 0.000 0.224 43 P C 1.503 178.799 177.300 -0.006 0.000 1.154 43 P CA 1.706 64.804 63.100 -0.004 0.000 0.868 43 P CB 0.192 31.890 31.700 -0.004 0.000 0.782 44 G N -1.235 107.562 108.800 -0.006 0.000 2.443 44 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 44 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 44 G C 1.691 176.585 174.900 -0.010 0.000 1.131 44 G CA 0.637 45.732 45.100 -0.008 0.000 0.775 44 G HN 0.271 nan 8.290 nan 0.000 0.547 45 R N -0.258 120.237 120.500 -0.008 0.000 2.100 45 R HA 0.241 4.581 4.340 0.000 0.000 0.220 45 R C 2.386 178.680 176.300 -0.009 0.000 1.091 45 R CA 0.482 56.576 56.100 -0.010 0.000 0.986 45 R CB -0.284 30.012 30.300 -0.007 0.000 0.888 45 R HN 0.364 nan 8.270 nan 0.000 0.444 46 I N 1.278 121.844 120.570 -0.007 0.000 2.423 46 I HA -0.296 3.874 4.170 0.000 0.000 0.254 46 I C 2.182 178.294 176.117 -0.008 0.000 1.151 46 I CA 1.470 62.766 61.300 -0.007 0.000 1.421 46 I CB -0.033 37.964 38.000 -0.005 0.000 1.079 46 I HN 0.179 nan 8.210 nan 0.000 0.431 47 K N 0.394 120.788 120.400 -0.009 0.000 2.103 47 K HA -0.172 4.148 4.320 0.000 0.000 0.204 47 K C 1.914 178.505 176.600 -0.014 0.000 1.052 47 K CA 1.139 57.419 56.287 -0.011 0.000 0.945 47 K CB 0.026 32.520 32.500 -0.011 0.000 0.722 47 K HN 0.269 nan 8.250 nan 0.000 0.443 48 E N 1.144 121.334 120.200 -0.017 0.000 2.072 48 E HA -0.148 4.202 4.350 0.000 0.000 0.191 48 E C 2.132 178.720 176.600 -0.021 0.000 0.985 48 E CA 0.803 57.189 56.400 -0.023 0.000 0.801 48 E CB -0.225 29.459 29.700 -0.026 0.000 0.750 48 E HN 0.346 nan 8.360 nan 0.000 0.452 49 L N 0.534 121.748 121.223 -0.015 0.000 2.081 49 L HA -0.221 4.119 4.340 0.000 0.000 0.212 49 L C 2.618 179.481 176.870 -0.012 0.000 1.080 49 L CA 1.348 56.181 54.840 -0.012 0.000 0.754 49 L CB -0.300 41.753 42.059 -0.009 0.000 0.893 49 L HN 0.061 nan 8.230 nan 0.000 0.433 50 R N -0.257 120.236 120.500 -0.012 0.000 2.073 50 R HA -0.100 4.240 4.340 0.000 0.000 0.229 50 R C 2.299 178.592 176.300 -0.012 0.000 1.120 50 R CA 0.947 57.041 56.100 -0.010 0.000 0.967 50 R CB -0.149 30.146 30.300 -0.009 0.000 0.862 50 R HN 0.328 nan 8.270 nan 0.000 0.436 51 K N 0.490 120.880 120.400 -0.016 0.000 2.097 51 K HA -0.036 4.284 4.320 0.000 0.000 0.205 51 K C 2.169 178.757 176.600 -0.021 0.000 1.050 51 K CA 1.170 57.446 56.287 -0.019 0.000 0.938 51 K CB -0.081 32.404 32.500 -0.025 0.000 0.718 51 K HN 0.119 nan 8.250 nan 0.000 0.442 52 A N 1.861 124.668 122.820 -0.022 0.000 1.858 52 A HA -0.166 4.154 4.320 0.000 0.000 0.216 52 A C 2.121 179.698 177.584 -0.013 0.000 1.190 52 A CA 1.318 53.343 52.037 -0.021 0.000 0.617 52 A CB -0.651 18.337 19.000 -0.020 0.000 0.827 52 A HN 0.163 nan 8.150 nan 0.000 0.443 53 I N -0.235 120.329 120.570 -0.010 0.000 2.208 53 I HA -0.331 3.839 4.170 0.000 0.000 0.245 53 I C 2.979 179.093 176.117 -0.006 0.000 1.097 53 I CA 1.114 62.410 61.300 -0.007 0.000 1.363 53 I CB -0.430 37.566 38.000 -0.006 0.000 1.051 53 I HN 0.402 nan 8.210 nan 0.000 0.413 54 A N 0.990 123.805 122.820 -0.008 0.000 1.877 54 A HA -0.214 4.106 4.320 0.000 0.000 0.216 54 A C 2.411 179.991 177.584 -0.006 0.000 1.186 54 A CA 1.509 53.542 52.037 -0.007 0.000 0.620 54 A CB -0.572 18.423 19.000 -0.008 0.000 0.822 54 A HN 0.319 nan 8.150 nan 0.000 0.443 55 R N -0.501 119.994 120.500 -0.008 0.000 2.080 55 R HA -0.093 4.247 4.340 0.000 0.000 0.236 55 R C 2.088 178.387 176.300 -0.002 0.000 1.137 55 R CA 1.717 57.813 56.100 -0.006 0.000 0.943 55 R CB -0.629 29.665 30.300 -0.011 0.000 0.846 55 R HN 0.582 nan 8.270 nan 0.000 0.431 56 I N 1.161 121.730 120.570 -0.002 0.000 2.163 56 I HA -0.308 3.862 4.170 0.000 0.000 0.243 56 I C 2.266 178.384 176.117 0.001 0.000 1.085 56 I CA 1.536 62.837 61.300 0.001 0.000 1.347 56 I CB -0.317 37.683 38.000 0.001 0.000 1.044 56 I HN 0.168 nan 8.210 nan 0.000 0.408 57 K N 0.217 120.617 120.400 -0.001 0.000 2.097 57 K HA -0.130 4.190 4.320 0.000 0.000 0.206 57 K C 2.115 178.715 176.600 0.000 0.000 1.049 57 K CA 1.828 58.115 56.287 -0.000 0.000 0.933 57 K CB -0.300 32.199 32.500 -0.001 0.000 0.717 57 K HN 0.331 nan 8.250 nan 0.000 0.442 58 T N 1.868 116.421 114.554 -0.000 0.000 2.746 58 T HA -0.094 4.256 4.350 0.000 0.000 0.267 58 T C 1.830 176.532 174.700 0.002 0.000 1.039 58 T CA 0.985 63.085 62.100 0.000 0.000 1.142 58 T CB -0.065 68.803 68.868 -0.000 0.000 0.866 58 T HN 0.060 nan 8.240 nan 0.000 0.444 59 I N 1.808 122.380 120.570 0.003 0.000 2.252 59 I HA -0.135 4.035 4.170 0.000 0.000 0.245 59 I C 2.538 178.657 176.117 0.004 0.000 1.102 59 I CA 1.323 62.625 61.300 0.004 0.000 1.385 59 I CB -1.463 36.541 38.000 0.006 0.000 1.064 59 I HN 0.402 nan 8.210 nan 0.000 0.414 60 Q N 0.758 120.560 119.800 0.003 0.000 2.112 60 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 60 Q C 2.344 178.345 176.000 0.002 0.000 0.987 60 Q CA 1.754 57.559 55.803 0.003 0.000 0.858 60 Q CB -0.556 28.183 28.738 0.002 0.000 0.905 60 Q HN 0.629 nan 8.270 nan 0.000 0.420 61 G N 1.404 110.205 108.800 0.002 0.000 2.433 61 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 61 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 61 G C 1.134 176.035 174.900 0.002 0.000 1.186 61 G CA 0.825 45.926 45.100 0.002 0.000 0.779 61 G HN 0.344 nan 8.290 nan 0.000 0.543 62 E N 0.590 120.791 120.200 0.002 0.000 2.058 62 E HA -0.123 4.227 4.350 0.000 0.000 0.194 62 E C 2.141 178.743 176.600 0.003 0.000 0.997 62 E CA 1.067 57.469 56.400 0.003 0.000 0.801 62 E CB -0.092 29.610 29.700 0.004 0.000 0.746 62 E HN 0.359 nan 8.360 nan 0.000 0.450 63 E N -0.219 119.983 120.200 0.003 0.000 2.511 63 E HA -0.003 4.347 4.350 0.000 0.000 0.196 63 E C 1.033 177.634 176.600 0.003 0.000 1.066 63 E CA 0.638 57.040 56.400 0.003 0.000 0.871 63 E CB 0.271 29.973 29.700 0.004 0.000 0.863 63 E HN 0.427 nan 8.360 nan 0.000 0.520 64 G N 2.091 110.893 108.800 0.002 0.000 2.198 64 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 64 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 64 G C -0.400 174.501 174.900 0.002 0.000 1.025 64 G CA 0.684 45.785 45.100 0.002 0.000 0.769 64 G HN 0.400 nan 8.290 nan 0.000 0.507 65 D N 0.000 120.401 120.400 0.002 0.000 0.000 65 D HA 0.000 4.640 4.640 0.000 0.000 0.000 65 D CA 0.000 54.001 54.000 0.002 0.000 0.000 65 D CB 0.000 40.801 40.800 0.002 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000