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 1vq5_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 0.000 174.504 174.700 -0.327 0.000 1.109 1 T CA 0.000 61.913 62.100 -0.311 0.000 1.349 1 T CB 0.000 68.796 68.868 -0.119 0.000 0.612 2 V N 2.004 121.852 119.914 -0.110 0.000 2.636 2 V HA 0.098 4.218 4.120 0.000 0.000 0.258 2 V C 1.122 177.219 176.094 0.004 0.000 1.092 2 V CA 1.857 64.149 62.300 -0.013 0.000 1.110 2 V CB -0.753 31.068 31.823 -0.003 0.000 0.685 2 V HN 0.540 nan 8.190 nan 0.000 0.481 3 L N 0.063 121.231 121.223 -0.092 0.000 2.377 3 L HA 0.573 4.913 4.340 0.000 0.000 0.270 3 L C -0.513 176.293 176.870 -0.108 0.000 0.991 3 L CA -0.599 54.226 54.840 -0.025 0.000 0.851 3 L CB 1.107 43.155 42.059 -0.018 0.000 1.218 3 L HN 0.190 nan 8.230 nan 0.000 0.420 4 H N 2.226 121.296 119.070 -0.000 0.000 2.495 4 H HA 0.388 4.944 4.556 -0.000 0.000 0.350 4 H C 1.224 176.552 175.328 -0.000 0.000 1.202 4 H CA -0.299 55.749 56.048 -0.000 0.000 1.322 4 H CB 1.212 30.974 29.762 -0.000 0.000 1.544 4 H HN 0.373 nan 8.280 nan 0.000 0.565 5 V N 0.719 120.708 119.914 0.125 0.000 2.332 5 V HA -0.285 3.835 4.120 0.000 0.000 0.248 5 V C 2.051 178.180 176.094 0.059 0.000 1.055 5 V CA 1.865 64.205 62.300 0.066 0.000 1.038 5 V CB -0.548 31.305 31.823 0.050 0.000 0.651 5 V HN 0.716 nan 8.190 nan 0.000 0.450 6 Q N -0.039 119.801 119.800 0.067 0.000 2.002 6 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 6 Q C 2.320 178.340 176.000 0.033 0.000 0.988 6 Q CA 2.009 57.834 55.803 0.037 0.000 0.843 6 Q CB -0.311 28.437 28.738 0.018 0.000 0.908 6 Q HN 0.722 nan 8.270 nan 0.000 0.420 7 E N 0.472 120.701 120.200 0.047 0.000 2.187 7 E HA -0.214 4.136 4.350 0.000 0.000 0.199 7 E C 1.923 178.542 176.600 0.032 0.000 1.004 7 E CA 1.056 57.480 56.400 0.039 0.000 0.813 7 E CB -0.246 29.490 29.700 0.060 0.000 0.736 7 E HN 0.432 nan 8.360 nan 0.000 0.468 8 I N 0.331 120.923 120.570 0.036 0.000 2.406 8 I HA -0.167 4.003 4.170 0.000 0.000 0.249 8 I C 2.392 178.520 176.117 0.017 0.000 1.122 8 I CA 0.791 62.105 61.300 0.024 0.000 1.431 8 I CB -0.111 37.902 38.000 0.022 0.000 1.087 8 I HN -0.024 nan 8.210 nan 0.000 0.424 9 R N 0.485 120.996 120.500 0.019 0.000 2.193 9 R HA -0.065 4.275 4.340 0.000 0.000 0.213 9 R C 1.174 177.480 176.300 0.010 0.000 1.055 9 R CA 0.730 56.837 56.100 0.013 0.000 0.995 9 R CB -0.001 30.307 30.300 0.013 0.000 0.893 9 R HN 0.290 nan 8.270 nan 0.000 0.459 10 D N 0.037 120.444 120.400 0.011 0.000 2.349 10 D HA 0.009 4.649 4.640 0.000 0.000 0.224 10 D C 0.648 176.953 176.300 0.008 0.000 1.029 10 D CA 0.642 54.647 54.000 0.008 0.000 0.879 10 D CB 0.279 41.083 40.800 0.007 0.000 0.906 10 D HN 0.199 nan 8.370 nan 0.000 0.528 11 M N -0.354 119.252 119.600 0.009 0.000 2.159 11 M HA 0.118 4.598 4.480 0.000 0.000 0.293 11 M C 0.852 177.156 176.300 0.006 0.000 1.186 11 M CA 0.142 55.447 55.300 0.008 0.000 1.073 11 M CB 1.146 33.752 32.600 0.009 0.000 1.419 11 M HN -0.277 nan 8.290 nan 0.000 0.490 12 T N -0.577 113.980 114.554 0.005 0.000 2.944 12 T HA 0.333 4.683 4.350 0.000 0.000 0.284 12 T C -2.056 172.647 174.700 0.004 0.000 1.010 12 T CA -2.105 59.997 62.100 0.004 0.000 1.025 12 T CB 1.153 70.023 68.868 0.003 0.000 1.079 12 T HN 0.306 nan 8.240 nan 0.000 0.516 13 P HA -0.004 nan 4.420 nan 0.000 0.222 13 P C 0.577 177.879 177.300 0.003 0.000 1.142 13 P CA 0.785 63.887 63.100 0.003 0.000 0.788 13 P CB 0.111 31.812 31.700 0.002 0.000 0.767 14 A N -0.769 122.052 122.820 0.003 0.000 1.997 14 A HA -0.028 4.292 4.320 0.000 0.000 0.212 14 A C 1.970 179.556 177.584 0.003 0.000 1.178 14 A CA 0.622 52.660 52.037 0.003 0.000 0.698 14 A CB -0.500 18.501 19.000 0.002 0.000 0.842 14 A HN 0.116 nan 8.150 nan 0.000 0.458 15 E N 0.035 120.237 120.200 0.004 0.000 2.208 15 E HA -0.094 4.256 4.350 0.000 0.000 0.193 15 E C 2.115 178.718 176.600 0.005 0.000 0.988 15 E CA 0.587 56.990 56.400 0.004 0.000 0.828 15 E CB -0.068 29.635 29.700 0.005 0.000 0.763 15 E HN 0.491 nan 8.360 nan 0.000 0.478 16 R N 1.034 121.537 120.500 0.005 0.000 2.057 16 R HA -0.060 4.280 4.340 0.000 0.000 0.229 16 R C 2.154 178.456 176.300 0.003 0.000 1.136 16 R CA 0.976 57.078 56.100 0.005 0.000 0.952 16 R CB -0.221 30.081 30.300 0.004 0.000 0.848 16 R HN 0.207 nan 8.270 nan 0.000 0.430 17 E N 0.892 121.093 120.200 0.003 0.000 2.118 17 E HA -0.191 4.159 4.350 0.000 0.000 0.195 17 E C 2.019 178.620 176.600 0.002 0.000 0.992 17 E CA 1.300 57.701 56.400 0.002 0.000 0.804 17 E CB -0.092 29.610 29.700 0.002 0.000 0.741 17 E HN 0.345 nan 8.360 nan 0.000 0.458 18 A N 1.375 124.196 122.820 0.002 0.000 1.897 18 A HA -0.193 4.127 4.320 0.000 0.000 0.215 18 A C 2.062 179.648 177.584 0.002 0.000 1.181 18 A CA 1.519 53.557 52.037 0.002 0.000 0.620 18 A CB -0.289 18.713 19.000 0.003 0.000 0.821 18 A HN 0.109 nan 8.150 nan 0.000 0.443 19 E N -0.290 119.912 120.200 0.003 0.000 2.204 19 E HA -0.130 4.220 4.350 0.000 0.000 0.194 19 E C 1.671 178.272 176.600 0.002 0.000 0.989 19 E CA 0.883 57.285 56.400 0.004 0.000 0.824 19 E CB -0.358 29.346 29.700 0.005 0.000 0.756 19 E HN 0.391 nan 8.360 nan 0.000 0.477 20 L N 0.966 122.190 121.223 0.001 0.000 1.973 20 L HA -0.132 4.208 4.340 0.000 0.000 0.208 20 L C 1.733 178.603 176.870 -0.000 0.000 1.073 20 L CA 2.213 57.053 54.840 0.000 0.000 0.746 20 L CB -0.953 41.106 42.059 0.000 0.000 0.891 20 L HN 0.110 nan 8.230 nan 0.000 0.433 21 D N -0.240 120.160 120.400 0.000 0.000 2.172 21 D HA -0.227 4.413 4.640 0.000 0.000 0.196 21 D C 1.680 177.980 176.300 -0.000 0.000 0.999 21 D CA 1.593 55.593 54.000 0.000 0.000 0.856 21 D CB -0.052 40.748 40.800 0.000 0.000 0.934 21 D HN 0.496 nan 8.370 nan 0.000 0.453 22 D N 0.589 120.990 120.400 0.000 0.000 2.088 22 D HA -0.127 4.513 4.640 0.000 0.000 0.191 22 D C 2.524 178.823 176.300 -0.000 0.000 0.992 22 D CA 0.522 54.522 54.000 0.000 0.000 0.831 22 D CB -0.469 40.332 40.800 0.001 0.000 0.973 22 D HN 0.239 nan 8.370 nan 0.000 0.447 23 L N 0.880 122.102 121.223 -0.001 0.000 1.978 23 L HA -0.247 4.093 4.340 0.000 0.000 0.218 23 L C 2.553 179.421 176.870 -0.003 0.000 1.075 23 L CA 1.505 56.344 54.840 -0.002 0.000 0.767 23 L CB -0.531 41.526 42.059 -0.004 0.000 0.890 23 L HN 0.024 nan 8.230 nan 0.000 0.434 24 K N -0.644 119.754 120.400 -0.002 0.000 2.107 24 K HA -0.223 4.097 4.320 0.000 0.000 0.211 24 K C 2.055 178.654 176.600 -0.002 0.000 1.049 24 K CA 2.182 58.467 56.287 -0.002 0.000 0.927 24 K CB -0.403 32.096 32.500 -0.002 0.000 0.714 24 K HN 0.370 nan 8.250 nan 0.000 0.452 25 T N 0.569 115.122 114.554 -0.001 0.000 2.737 25 T HA -0.148 4.202 4.350 0.000 0.000 0.265 25 T C 1.725 176.425 174.700 -0.001 0.000 1.038 25 T CA 1.176 63.275 62.100 -0.001 0.000 1.144 25 T CB -0.100 68.767 68.868 -0.001 0.000 0.866 25 T HN 0.349 nan 8.240 nan 0.000 0.434 26 E N 0.319 120.518 120.200 -0.002 0.000 2.085 26 E HA -0.159 4.191 4.350 0.000 0.000 0.194 26 E C 2.125 178.724 176.600 -0.003 0.000 0.994 26 E CA 0.897 57.296 56.400 -0.002 0.000 0.801 26 E CB -0.154 29.545 29.700 -0.002 0.000 0.743 26 E HN 0.218 nan 8.360 nan 0.000 0.453 27 L N 0.883 122.105 121.223 -0.003 0.000 1.955 27 L HA -0.195 4.145 4.340 0.000 0.000 0.213 27 L C 2.380 179.248 176.870 -0.003 0.000 1.072 27 L CA 1.664 56.502 54.840 -0.004 0.000 0.755 27 L CB -0.963 41.093 42.059 -0.004 0.000 0.888 27 L HN 0.273 nan 8.230 nan 0.000 0.432 28 L N 0.243 121.464 121.223 -0.002 0.000 2.051 28 L HA -0.275 4.065 4.340 0.000 0.000 0.214 28 L C 2.218 179.087 176.870 -0.002 0.000 1.076 28 L CA 1.976 56.815 54.840 -0.002 0.000 0.758 28 L CB -0.926 41.132 42.059 -0.002 0.000 0.890 28 L HN 0.462 nan 8.230 nan 0.000 0.433 29 N N -0.440 118.259 118.700 -0.002 0.000 2.331 29 N HA -0.052 4.688 4.740 0.000 0.000 0.180 29 N C 1.787 177.296 175.510 -0.002 0.000 1.019 29 N CA 1.207 54.256 53.050 -0.001 0.000 0.881 29 N CB -0.274 38.212 38.487 -0.001 0.000 0.972 29 N HN 0.520 nan 8.380 nan 0.000 0.435 30 A N 1.791 124.609 122.820 -0.002 0.000 1.873 30 A HA -0.068 4.252 4.320 0.000 0.000 0.215 30 A C 2.275 179.857 177.584 -0.002 0.000 1.186 30 A CA 0.960 52.995 52.037 -0.002 0.000 0.616 30 A CB -0.367 18.631 19.000 -0.003 0.000 0.823 30 A HN 0.177 nan 8.150 nan 0.000 0.442 31 R N -0.482 120.017 120.500 -0.002 0.000 2.096 31 R HA -0.065 4.275 4.340 0.000 0.000 0.235 31 R C 2.441 178.740 176.300 -0.002 0.000 1.127 31 R CA 1.148 57.246 56.100 -0.002 0.000 0.968 31 R CB -0.443 29.855 30.300 -0.002 0.000 0.861 31 R HN 0.513 nan 8.270 nan 0.000 0.440 32 A N 0.607 123.426 122.820 -0.002 0.000 1.902 32 A HA -0.107 4.213 4.320 0.000 0.000 0.217 32 A C 2.310 179.893 177.584 -0.001 0.000 1.181 32 A CA 1.305 53.341 52.037 -0.001 0.000 0.623 32 A CB -0.432 18.567 19.000 -0.001 0.000 0.818 32 A HN 0.121 nan 8.150 nan 0.000 0.443 33 V N -0.035 119.878 119.914 -0.001 0.000 2.427 33 V HA -0.279 3.841 4.120 0.000 0.000 0.248 33 V C 2.678 178.771 176.094 -0.001 0.000 1.051 33 V CA 2.215 64.514 62.300 -0.001 0.000 1.048 33 V CB -0.697 31.125 31.823 -0.001 0.000 0.666 33 V HN 0.789 nan 8.190 nan 0.000 0.456 34 Q N 0.072 119.871 119.800 -0.002 0.000 2.079 34 Q HA -0.166 4.174 4.340 0.000 0.000 0.200 34 Q C 2.261 178.260 176.000 -0.001 0.000 0.974 34 Q CA 1.772 57.574 55.803 -0.002 0.000 0.840 34 Q CB -0.271 28.465 28.738 -0.002 0.000 0.898 34 Q HN 0.604 nan 8.270 nan 0.000 0.430 35 A N 0.699 123.518 122.820 -0.001 0.000 1.972 35 A HA -0.052 4.268 4.320 0.000 0.000 0.219 35 A C 2.039 179.622 177.584 -0.001 0.000 1.169 35 A CA 1.489 53.525 52.037 -0.001 0.000 0.635 35 A CB -0.694 18.305 19.000 -0.001 0.000 0.810 35 A HN 0.502 nan 8.150 nan 0.000 0.446 36 A N -1.389 121.431 122.820 -0.001 0.000 2.291 36 A HA 0.422 4.742 4.320 0.000 0.000 0.220 36 A C 1.725 179.309 177.584 -0.001 0.000 1.262 36 A CA 1.038 53.074 52.037 -0.001 0.000 0.867 36 A CB -1.328 17.671 19.000 -0.001 0.000 0.888 36 A HN 1.849 nan 8.150 nan 0.000 0.487 37 G N -1.152 107.648 108.800 -0.001 0.000 2.175 37 G HA2 -0.150 3.810 3.960 0.000 0.000 0.265 37 G HA3 -0.150 3.810 3.960 0.000 0.000 0.265 37 G C 0.811 175.710 174.900 -0.001 0.000 0.979 37 G CA 0.377 45.476 45.100 -0.001 0.000 0.663 37 G HN 1.591 nan 8.290 nan 0.000 0.533 38 G N -0.072 108.728 108.800 -0.001 0.000 2.195 38 G HA2 0.516 4.476 3.960 0.000 0.000 0.264 38 G HA3 0.516 4.476 3.960 0.000 0.000 0.264 38 G C 1.175 176.074 174.900 -0.001 0.000 1.148 38 G CA 0.787 45.887 45.100 -0.001 0.000 1.023 38 G HN 1.418 nan 8.290 nan 0.000 0.429 39 A N 5.382 128.201 122.820 -0.001 0.000 2.014 39 A HA 0.103 4.423 4.320 0.000 0.000 0.218 39 A C 0.338 177.921 177.584 -0.001 0.000 1.163 39 A CA 0.711 52.748 52.037 -0.001 0.000 0.652 39 A CB -0.492 18.508 19.000 -0.001 0.000 0.808 39 A HN 0.577 nan 8.150 nan 0.000 0.449 40 P HA -0.008 nan 4.420 nan 0.000 0.301 40 P C -0.223 177.076 177.300 -0.001 0.000 1.560 40 P CA 0.234 63.333 63.100 -0.001 0.000 0.784 40 P CB -0.626 31.074 31.700 -0.001 0.000 1.715 41 E N 1.011 121.210 120.200 -0.001 0.000 2.855 41 E HA 0.236 4.586 4.350 0.000 0.000 0.259 41 E C 0.464 177.063 176.600 -0.002 0.000 1.390 41 E CA -0.348 56.051 56.400 -0.002 0.000 1.069 41 E CB 0.270 29.969 29.700 -0.002 0.000 1.172 41 E HN 0.099 nan 8.360 nan 0.000 0.668 42 N N 0.123 118.821 118.700 -0.003 0.000 2.820 42 N HA 0.078 4.818 4.740 0.000 0.000 0.209 42 N C -2.458 173.050 175.510 -0.004 0.000 1.406 42 N CA -0.400 52.648 53.050 -0.003 0.000 0.916 42 N CB 0.991 39.476 38.487 -0.003 0.000 1.532 42 N HN 0.159 nan 8.380 nan 0.000 0.559 43 P HA -0.233 nan 4.420 nan 0.000 0.224 43 P C 1.475 178.771 177.300 -0.006 0.000 1.154 43 P CA 1.775 64.872 63.100 -0.005 0.000 0.868 43 P CB 0.223 31.921 31.700 -0.004 0.000 0.782 44 G N -1.317 107.479 108.800 -0.007 0.000 2.408 44 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 44 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 44 G C 1.699 176.593 174.900 -0.011 0.000 1.150 44 G CA 0.428 45.522 45.100 -0.009 0.000 0.776 44 G HN 0.234 nan 8.290 nan 0.000 0.542 45 R N -0.345 120.150 120.500 -0.009 0.000 2.057 45 R HA 0.135 4.475 4.340 0.000 0.000 0.229 45 R C 2.510 178.804 176.300 -0.010 0.000 1.136 45 R CA 0.970 57.063 56.100 -0.010 0.000 0.952 45 R CB -0.476 29.819 30.300 -0.008 0.000 0.848 45 R HN 0.402 nan 8.270 nan 0.000 0.430 46 I N 1.432 121.997 120.570 -0.008 0.000 2.502 46 I HA -0.333 3.837 4.170 0.000 0.000 0.258 46 I C 2.250 178.362 176.117 -0.009 0.000 1.172 46 I CA 1.498 62.793 61.300 -0.007 0.000 1.430 46 I CB -0.003 37.993 38.000 -0.006 0.000 1.086 46 I HN 0.133 nan 8.210 nan 0.000 0.440 47 K N 0.192 120.586 120.400 -0.010 0.000 2.137 47 K HA -0.114 4.206 4.320 0.000 0.000 0.202 47 K C 1.878 178.469 176.600 -0.015 0.000 1.052 47 K CA 0.784 57.064 56.287 -0.011 0.000 0.961 47 K CB 0.066 32.559 32.500 -0.011 0.000 0.741 47 K HN 0.232 nan 8.250 nan 0.000 0.452 48 E N 1.123 121.313 120.200 -0.018 0.000 2.152 48 E HA -0.106 4.244 4.350 0.000 0.000 0.192 48 E C 2.061 178.648 176.600 -0.022 0.000 0.983 48 E CA 0.617 57.002 56.400 -0.024 0.000 0.818 48 E CB -0.058 29.624 29.700 -0.029 0.000 0.758 48 E HN 0.337 nan 8.360 nan 0.000 0.467 49 L N 0.457 121.670 121.223 -0.016 0.000 2.127 49 L HA -0.192 4.148 4.340 0.000 0.000 0.211 49 L C 2.572 179.435 176.870 -0.012 0.000 1.089 49 L CA 1.211 56.043 54.840 -0.013 0.000 0.757 49 L CB -0.221 41.833 42.059 -0.010 0.000 0.899 49 L HN 0.040 nan 8.230 nan 0.000 0.434 50 R N -0.294 120.199 120.500 -0.012 0.000 2.062 50 R HA -0.088 4.252 4.340 0.000 0.000 0.226 50 R C 2.317 178.609 176.300 -0.013 0.000 1.125 50 R CA 0.946 57.039 56.100 -0.011 0.000 0.966 50 R CB -0.146 30.148 30.300 -0.010 0.000 0.861 50 R HN 0.280 nan 8.270 nan 0.000 0.433 51 K N 0.558 120.948 120.400 -0.017 0.000 2.057 51 K HA -0.070 4.250 4.320 0.000 0.000 0.207 51 K C 2.182 178.769 176.600 -0.021 0.000 1.049 51 K CA 1.304 57.579 56.287 -0.020 0.000 0.931 51 K CB -0.136 32.349 32.500 -0.026 0.000 0.714 51 K HN 0.125 nan 8.250 nan 0.000 0.440 52 A N 1.691 124.497 122.820 -0.024 0.000 1.883 52 A HA -0.175 4.145 4.320 0.000 0.000 0.217 52 A C 2.102 179.678 177.584 -0.014 0.000 1.186 52 A CA 1.388 53.411 52.037 -0.023 0.000 0.624 52 A CB -0.655 18.332 19.000 -0.023 0.000 0.822 52 A HN 0.193 nan 8.150 nan 0.000 0.444 53 I N -0.364 120.199 120.570 -0.011 0.000 2.335 53 I HA -0.300 3.870 4.170 0.000 0.000 0.251 53 I C 2.915 179.028 176.117 -0.007 0.000 1.129 53 I CA 1.002 62.298 61.300 -0.007 0.000 1.402 53 I CB -0.333 37.663 38.000 -0.006 0.000 1.069 53 I HN 0.398 nan 8.210 nan 0.000 0.424 54 A N 0.990 123.805 122.820 -0.008 0.000 1.873 54 A HA -0.160 4.160 4.320 0.000 0.000 0.215 54 A C 2.409 179.989 177.584 -0.006 0.000 1.186 54 A CA 1.152 53.185 52.037 -0.007 0.000 0.616 54 A CB -0.475 18.520 19.000 -0.008 0.000 0.823 54 A HN 0.283 nan 8.150 nan 0.000 0.442 55 R N -0.359 120.136 120.500 -0.008 0.000 2.083 55 R HA -0.114 4.226 4.340 0.000 0.000 0.237 55 R C 2.056 178.355 176.300 -0.002 0.000 1.137 55 R CA 1.706 57.803 56.100 -0.006 0.000 0.951 55 R CB -0.682 29.612 30.300 -0.010 0.000 0.851 55 R HN 0.563 nan 8.270 nan 0.000 0.434 56 I N 1.274 121.843 120.570 -0.002 0.000 2.127 56 I HA -0.319 3.851 4.170 0.000 0.000 0.241 56 I C 2.296 178.414 176.117 0.001 0.000 1.075 56 I CA 1.605 62.906 61.300 0.000 0.000 1.334 56 I CB -0.325 37.675 38.000 0.000 0.000 1.040 56 I HN 0.168 nan 8.210 nan 0.000 0.405 57 K N 0.156 120.556 120.400 -0.001 0.000 2.103 57 K HA -0.151 4.169 4.320 0.000 0.000 0.207 57 K C 2.060 178.660 176.600 0.000 0.000 1.048 57 K CA 1.892 58.179 56.287 -0.000 0.000 0.930 57 K CB -0.355 32.145 32.500 -0.001 0.000 0.716 57 K HN 0.355 nan 8.250 nan 0.000 0.444 58 T N 1.674 116.228 114.554 -0.000 0.000 2.746 58 T HA -0.082 4.268 4.350 0.000 0.000 0.267 58 T C 1.797 176.498 174.700 0.002 0.000 1.039 58 T CA 0.940 63.040 62.100 0.001 0.000 1.142 58 T CB -0.038 68.830 68.868 0.000 0.000 0.866 58 T HN 0.069 nan 8.240 nan 0.000 0.444 59 I N 1.588 122.160 120.570 0.003 0.000 2.286 59 I HA -0.073 4.097 4.170 0.000 0.000 0.245 59 I C 2.490 178.609 176.117 0.004 0.000 1.104 59 I CA 1.176 62.478 61.300 0.004 0.000 1.397 59 I CB -1.384 36.620 38.000 0.006 0.000 1.072 59 I HN 0.367 nan 8.210 nan 0.000 0.417 60 Q N 0.719 120.520 119.800 0.003 0.000 2.181 60 Q HA -0.149 4.191 4.340 0.000 0.000 0.205 60 Q C 2.293 178.295 176.000 0.002 0.000 0.980 60 Q CA 1.618 57.422 55.803 0.003 0.000 0.862 60 Q CB -0.398 28.341 28.738 0.002 0.000 0.905 60 Q HN 0.625 nan 8.270 nan 0.000 0.429 61 G N 1.214 110.015 108.800 0.002 0.000 2.394 61 G HA2 -0.228 3.732 3.960 0.000 0.000 0.214 61 G HA3 -0.228 3.732 3.960 0.000 0.000 0.214 61 G C 1.115 176.016 174.900 0.002 0.000 1.176 61 G CA 0.463 45.564 45.100 0.002 0.000 0.786 61 G HN 0.303 nan 8.290 nan 0.000 0.533 62 E N 0.612 120.813 120.200 0.002 0.000 2.077 62 E HA -0.121 4.229 4.350 0.000 0.000 0.193 62 E C 2.373 178.974 176.600 0.003 0.000 0.989 62 E CA 1.039 57.441 56.400 0.003 0.000 0.800 62 E CB -0.071 29.631 29.700 0.003 0.000 0.746 62 E HN 0.344 nan 8.360 nan 0.000 0.452 63 E N -0.406 119.796 120.200 0.003 0.000 2.208 63 E HA -0.076 4.274 4.350 0.000 0.000 0.193 63 E C 1.396 177.997 176.600 0.002 0.000 0.988 63 E CA 0.970 57.372 56.400 0.003 0.000 0.828 63 E CB 0.168 29.870 29.700 0.004 0.000 0.763 63 E HN 0.436 nan 8.360 nan 0.000 0.478 64 G N 1.438 110.240 108.800 0.002 0.000 2.135 64 G HA2 -0.176 3.784 3.960 0.000 0.000 0.183 64 G HA3 -0.176 3.784 3.960 0.000 0.000 0.183 64 G C -0.417 174.484 174.900 0.002 0.000 1.004 64 G CA 0.076 45.177 45.100 0.002 0.000 0.677 64 G HN 0.323 nan 8.290 nan 0.000 0.512 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