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 1vq4_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 0.000 174.556 174.700 -0.240 0.000 1.109 1 T CA 0.000 61.937 62.100 -0.271 0.000 1.349 1 T CB 0.000 68.805 68.868 -0.105 0.000 0.612 2 V N 2.056 121.928 119.914 -0.070 0.000 2.794 2 V HA 0.166 4.286 4.120 0.000 0.000 0.260 2 V C 1.048 177.169 176.094 0.045 0.000 1.103 2 V CA 1.615 63.925 62.300 0.017 0.000 1.125 2 V CB -0.735 31.096 31.823 0.012 0.000 0.702 2 V HN 0.519 nan 8.190 nan 0.000 0.494 3 L N -0.019 121.181 121.223 -0.038 0.000 2.372 3 L HA 0.588 4.928 4.340 0.000 0.000 0.273 3 L C -0.566 176.265 176.870 -0.065 0.000 0.989 3 L CA -0.524 54.323 54.840 0.011 0.000 0.841 3 L CB 1.252 43.309 42.059 -0.004 0.000 1.225 3 L HN 0.175 nan 8.230 nan 0.000 0.414 4 H N 2.172 121.242 119.070 -0.000 0.000 2.508 4 H HA 0.421 4.977 4.556 -0.000 0.000 0.344 4 H C 1.158 176.486 175.328 -0.000 0.000 1.192 4 H CA -0.320 55.728 56.048 -0.000 0.000 1.290 4 H CB 1.413 31.175 29.762 -0.000 0.000 1.571 4 H HN 0.383 nan 8.280 nan 0.000 0.555 5 V N 0.793 120.781 119.914 0.123 0.000 2.287 5 V HA -0.302 3.818 4.120 0.000 0.000 0.248 5 V C 2.088 178.219 176.094 0.061 0.000 1.053 5 V CA 1.900 64.239 62.300 0.066 0.000 1.027 5 V CB -0.590 31.262 31.823 0.048 0.000 0.646 5 V HN 0.731 nan 8.190 nan 0.000 0.447 6 Q N 0.109 119.950 119.800 0.069 0.000 1.998 6 Q HA -0.303 4.037 4.340 0.000 0.000 0.209 6 Q C 2.298 178.319 176.000 0.034 0.000 1.002 6 Q CA 2.369 58.195 55.803 0.038 0.000 0.858 6 Q CB -0.423 28.326 28.738 0.019 0.000 0.932 6 Q HN 0.752 nan 8.270 nan 0.000 0.416 7 E N 0.504 120.732 120.200 0.046 0.000 2.136 7 E HA -0.237 4.113 4.350 0.000 0.000 0.202 7 E C 2.010 178.630 176.600 0.032 0.000 1.019 7 E CA 1.397 57.820 56.400 0.038 0.000 0.819 7 E CB -0.437 29.299 29.700 0.060 0.000 0.739 7 E HN 0.444 nan 8.360 nan 0.000 0.458 8 I N 0.546 121.138 120.570 0.037 0.000 2.394 8 I HA -0.218 3.952 4.170 0.000 0.000 0.251 8 I C 2.519 178.647 176.117 0.018 0.000 1.136 8 I CA 1.054 62.369 61.300 0.025 0.000 1.425 8 I CB -0.216 37.797 38.000 0.022 0.000 1.079 8 I HN 0.025 nan 8.210 nan 0.000 0.425 9 R N 0.400 120.911 120.500 0.019 0.000 2.161 9 R HA -0.070 4.270 4.340 0.000 0.000 0.213 9 R C 1.537 177.844 176.300 0.011 0.000 1.055 9 R CA 0.801 56.909 56.100 0.014 0.000 0.996 9 R CB -0.083 30.226 30.300 0.014 0.000 0.901 9 R HN 0.300 nan 8.270 nan 0.000 0.456 10 D N 0.420 120.827 120.400 0.012 0.000 2.312 10 D HA -0.055 4.585 4.640 0.000 0.000 0.211 10 D C 0.813 177.117 176.300 0.007 0.000 0.964 10 D CA 0.860 54.864 54.000 0.008 0.000 0.877 10 D CB 0.159 40.963 40.800 0.006 0.000 0.924 10 D HN 0.199 nan 8.370 nan 0.000 0.515 11 M N -0.200 119.405 119.600 0.009 0.000 2.157 11 M HA 0.060 4.540 4.480 0.000 0.000 0.304 11 M C 0.866 177.170 176.300 0.006 0.000 1.171 11 M CA 0.418 55.722 55.300 0.008 0.000 1.157 11 M CB 0.853 33.459 32.600 0.009 0.000 1.403 11 M HN -0.256 nan 8.290 nan 0.000 0.473 12 T N -0.273 114.284 114.554 0.005 0.000 2.945 12 T HA 0.309 4.659 4.350 0.000 0.000 0.286 12 T C -1.964 172.738 174.700 0.004 0.000 1.025 12 T CA -2.142 59.960 62.100 0.004 0.000 1.039 12 T CB 1.286 70.156 68.868 0.003 0.000 1.068 12 T HN 0.321 nan 8.240 nan 0.000 0.497 13 P HA -0.162 nan 4.420 nan 0.000 0.219 13 P C 0.970 178.272 177.300 0.003 0.000 1.153 13 P CA 1.555 64.657 63.100 0.003 0.000 0.865 13 P CB 0.073 31.775 31.700 0.003 0.000 0.788 14 A N -0.897 121.925 122.820 0.003 0.000 2.067 14 A HA -0.140 4.181 4.320 0.000 0.000 0.217 14 A C 2.028 179.614 177.584 0.003 0.000 1.156 14 A CA 1.170 53.209 52.037 0.003 0.000 0.683 14 A CB -0.815 18.186 19.000 0.002 0.000 0.808 14 A HN 0.197 nan 8.150 nan 0.000 0.455 15 E N -0.347 119.856 120.200 0.004 0.000 2.216 15 E HA -0.107 4.243 4.350 0.000 0.000 0.192 15 E C 2.208 178.811 176.600 0.005 0.000 0.988 15 E CA 0.677 57.080 56.400 0.005 0.000 0.834 15 E CB -0.041 29.662 29.700 0.005 0.000 0.772 15 E HN 0.559 nan 8.360 nan 0.000 0.479 16 R N 0.987 121.490 120.500 0.005 0.000 2.057 16 R HA -0.062 4.278 4.340 0.000 0.000 0.229 16 R C 2.205 178.507 176.300 0.004 0.000 1.136 16 R CA 1.134 57.237 56.100 0.005 0.000 0.952 16 R CB -0.179 30.124 30.300 0.005 0.000 0.848 16 R HN 0.138 nan 8.270 nan 0.000 0.430 17 E N 0.806 121.008 120.200 0.003 0.000 2.147 17 E HA -0.252 4.098 4.350 0.000 0.000 0.199 17 E C 2.010 178.611 176.600 0.002 0.000 1.005 17 E CA 1.400 57.801 56.400 0.002 0.000 0.810 17 E CB -0.168 29.533 29.700 0.002 0.000 0.736 17 E HN 0.393 nan 8.360 nan 0.000 0.460 18 A N 1.304 124.126 122.820 0.003 0.000 1.898 18 A HA -0.206 4.114 4.320 0.000 0.000 0.216 18 A C 2.080 179.666 177.584 0.003 0.000 1.181 18 A CA 1.580 53.619 52.037 0.003 0.000 0.620 18 A CB -0.317 18.685 19.000 0.003 0.000 0.819 18 A HN 0.134 nan 8.150 nan 0.000 0.442 19 E N -0.240 119.963 120.200 0.004 0.000 2.077 19 E HA -0.151 4.199 4.350 0.000 0.000 0.193 19 E C 1.726 178.328 176.600 0.003 0.000 0.989 19 E CA 1.062 57.465 56.400 0.004 0.000 0.800 19 E CB -0.414 29.290 29.700 0.006 0.000 0.746 19 E HN 0.364 nan 8.360 nan 0.000 0.452 20 L N 1.277 122.501 121.223 0.002 0.000 1.944 20 L HA -0.223 4.117 4.340 0.000 0.000 0.218 20 L C 1.742 178.612 176.870 0.001 0.000 1.075 20 L CA 2.423 57.264 54.840 0.001 0.000 0.767 20 L CB -0.898 41.161 42.059 0.001 0.000 0.890 20 L HN 0.187 nan 8.230 nan 0.000 0.434 21 D N -0.481 119.920 120.400 0.001 0.000 2.239 21 D HA -0.216 4.424 4.640 0.000 0.000 0.202 21 D C 1.686 177.986 176.300 0.001 0.000 0.993 21 D CA 1.431 55.431 54.000 0.001 0.000 0.874 21 D CB -0.099 40.702 40.800 0.001 0.000 0.922 21 D HN 0.532 nan 8.370 nan 0.000 0.464 22 D N 0.307 120.707 120.400 0.001 0.000 2.085 22 D HA -0.039 4.601 4.640 0.000 0.000 0.199 22 D C 2.531 178.832 176.300 0.001 0.000 0.981 22 D CA 0.293 54.294 54.000 0.001 0.000 0.834 22 D CB -0.151 40.651 40.800 0.002 0.000 0.992 22 D HN 0.212 nan 8.370 nan 0.000 0.457 23 L N 1.046 122.270 121.223 0.000 0.000 2.012 23 L HA -0.209 4.131 4.340 0.000 0.000 0.210 23 L C 2.543 179.412 176.870 -0.002 0.000 1.073 23 L CA 1.265 56.104 54.840 -0.001 0.000 0.748 23 L CB -0.352 41.706 42.059 -0.002 0.000 0.891 23 L HN -0.004 nan 8.230 nan 0.000 0.431 24 K N -0.488 119.911 120.400 -0.001 0.000 2.001 24 K HA -0.190 4.130 4.320 0.000 0.000 0.214 24 K C 2.089 178.688 176.600 -0.001 0.000 1.050 24 K CA 2.131 58.417 56.287 -0.001 0.000 0.934 24 K CB -0.486 32.014 32.500 -0.001 0.000 0.718 24 K HN 0.271 nan 8.250 nan 0.000 0.443 25 T N 1.051 115.605 114.554 -0.001 0.000 2.699 25 T HA -0.210 4.140 4.350 0.000 0.000 0.268 25 T C 1.776 176.476 174.700 -0.001 0.000 1.036 25 T CA 1.608 63.708 62.100 -0.000 0.000 1.147 25 T CB -0.174 68.694 68.868 0.000 0.000 0.862 25 T HN 0.379 nan 8.240 nan 0.000 0.446 26 E N 0.141 120.341 120.200 -0.001 0.000 2.051 26 E HA -0.138 4.212 4.350 0.000 0.000 0.192 26 E C 2.181 178.780 176.600 -0.002 0.000 0.991 26 E CA 0.877 57.276 56.400 -0.001 0.000 0.799 26 E CB -0.179 29.521 29.700 -0.001 0.000 0.748 26 E HN 0.264 nan 8.360 nan 0.000 0.449 27 L N 0.879 122.100 121.223 -0.002 0.000 2.012 27 L HA -0.171 4.169 4.340 0.000 0.000 0.210 27 L C 2.321 179.190 176.870 -0.002 0.000 1.073 27 L CA 1.453 56.292 54.840 -0.003 0.000 0.748 27 L CB -0.719 41.338 42.059 -0.003 0.000 0.891 27 L HN 0.266 nan 8.230 nan 0.000 0.431 28 L N -0.019 121.203 121.223 -0.002 0.000 2.042 28 L HA -0.230 4.110 4.340 0.000 0.000 0.210 28 L C 2.226 179.095 176.870 -0.001 0.000 1.076 28 L CA 1.834 56.673 54.840 -0.001 0.000 0.749 28 L CB -0.911 41.147 42.059 -0.001 0.000 0.893 28 L HN 0.410 nan 8.230 nan 0.000 0.432 29 N N -0.384 118.316 118.700 -0.001 0.000 2.331 29 N HA -0.065 4.675 4.740 0.000 0.000 0.180 29 N C 1.766 177.275 175.510 -0.001 0.000 1.019 29 N CA 1.159 54.208 53.050 -0.001 0.000 0.881 29 N CB -0.207 38.280 38.487 -0.001 0.000 0.972 29 N HN 0.507 nan 8.380 nan 0.000 0.435 30 A N 1.933 124.752 122.820 -0.001 0.000 1.855 30 A HA -0.096 4.224 4.320 0.000 0.000 0.215 30 A C 2.263 179.846 177.584 -0.002 0.000 1.191 30 A CA 1.026 53.062 52.037 -0.002 0.000 0.613 30 A CB -0.420 18.579 19.000 -0.002 0.000 0.829 30 A HN 0.199 nan 8.150 nan 0.000 0.442 31 R N -0.411 120.088 120.500 -0.002 0.000 2.091 31 R HA -0.104 4.236 4.340 0.000 0.000 0.238 31 R C 2.441 178.740 176.300 -0.001 0.000 1.136 31 R CA 1.229 57.328 56.100 -0.002 0.000 0.959 31 R CB -0.517 29.782 30.300 -0.002 0.000 0.856 31 R HN 0.516 nan 8.270 nan 0.000 0.437 32 A N 0.701 123.520 122.820 -0.001 0.000 1.933 32 A HA -0.120 4.200 4.320 0.000 0.000 0.218 32 A C 2.353 179.936 177.584 -0.001 0.000 1.175 32 A CA 1.420 53.457 52.037 -0.001 0.000 0.628 32 A CB -0.483 18.517 19.000 -0.001 0.000 0.814 32 A HN 0.129 nan 8.150 nan 0.000 0.444 33 V N -0.156 119.758 119.914 -0.001 0.000 2.427 33 V HA -0.282 3.838 4.120 0.000 0.000 0.248 33 V C 2.680 178.773 176.094 -0.001 0.000 1.051 33 V CA 2.226 64.525 62.300 -0.001 0.000 1.048 33 V CB -0.701 31.122 31.823 -0.001 0.000 0.666 33 V HN 0.778 nan 8.190 nan 0.000 0.456 34 Q N -0.099 119.700 119.800 -0.001 0.000 2.119 34 Q HA -0.168 4.172 4.340 0.000 0.000 0.201 34 Q C 2.249 178.249 176.000 -0.001 0.000 0.972 34 Q CA 1.682 57.484 55.803 -0.001 0.000 0.847 34 Q CB -0.250 28.487 28.738 -0.002 0.000 0.903 34 Q HN 0.629 nan 8.270 nan 0.000 0.433 35 A N 0.588 123.408 122.820 -0.001 0.000 1.972 35 A HA -0.054 4.266 4.320 0.000 0.000 0.219 35 A C 1.996 179.580 177.584 -0.001 0.000 1.169 35 A CA 1.498 53.534 52.037 -0.001 0.000 0.635 35 A CB -0.618 18.381 19.000 -0.001 0.000 0.810 35 A HN 0.478 nan 8.150 nan 0.000 0.446 36 A N -1.366 121.453 122.820 -0.001 0.000 2.327 36 A HA 0.437 4.757 4.320 0.000 0.000 0.228 36 A C 1.644 179.228 177.584 -0.001 0.000 1.275 36 A CA 0.955 52.991 52.037 -0.001 0.000 0.875 36 A CB -1.299 17.701 19.000 -0.001 0.000 0.925 36 A HN 1.834 nan 8.150 nan 0.000 0.493 37 G N -0.938 107.862 108.800 -0.001 0.000 2.187 37 G HA2 -0.141 3.819 3.960 0.000 0.000 0.261 37 G HA3 -0.141 3.819 3.960 0.000 0.000 0.261 37 G C 0.753 175.652 174.900 -0.001 0.000 1.000 37 G CA 0.335 45.434 45.100 -0.001 0.000 0.718 37 G HN 1.531 nan 8.290 nan 0.000 0.519 38 G N -0.307 108.492 108.800 -0.001 0.000 2.255 38 G HA2 0.546 4.506 3.960 0.000 0.000 0.267 38 G HA3 0.546 4.506 3.960 0.000 0.000 0.267 38 G C 1.119 176.019 174.900 -0.001 0.000 1.177 38 G CA 0.629 45.729 45.100 -0.001 0.000 1.027 38 G HN 1.389 nan 8.290 nan 0.000 0.437 39 A N 5.114 127.934 122.820 -0.001 0.000 2.119 39 A HA 0.147 4.467 4.320 0.000 0.000 0.216 39 A C 0.152 177.736 177.584 -0.001 0.000 1.152 39 A CA 0.474 52.511 52.037 -0.001 0.000 0.708 39 A CB -0.352 18.648 19.000 -0.001 0.000 0.805 39 A HN 0.571 nan 8.150 nan 0.000 0.460 40 P HA 0.040 nan 4.420 nan 0.000 0.277 40 P C -0.349 176.951 177.300 -0.001 0.000 1.617 40 P CA 0.211 63.311 63.100 -0.000 0.000 0.829 40 P CB -0.593 31.107 31.700 -0.000 0.000 1.774 41 E N 1.006 121.205 120.200 -0.001 0.000 2.385 41 E HA 0.285 4.635 4.350 0.000 0.000 0.254 41 E C 0.430 177.029 176.600 -0.001 0.000 1.228 41 E CA -0.518 55.881 56.400 -0.001 0.000 0.956 41 E CB 0.384 30.083 29.700 -0.002 0.000 1.116 41 E HN 0.109 nan 8.360 nan 0.000 0.507 42 N N 0.520 119.219 118.700 -0.002 0.000 2.679 42 N HA 0.102 4.842 4.740 0.000 0.000 0.240 42 N C -2.445 173.063 175.510 -0.003 0.000 1.537 42 N CA -0.566 52.483 53.050 -0.002 0.000 0.793 42 N CB 1.066 39.552 38.487 -0.002 0.000 1.391 42 N HN 0.171 nan 8.380 nan 0.000 0.524 43 P HA -0.212 nan 4.420 nan 0.000 0.223 43 P C 1.498 178.795 177.300 -0.005 0.000 1.153 43 P CA 1.530 64.628 63.100 -0.004 0.000 0.853 43 P CB 0.180 31.878 31.700 -0.004 0.000 0.777 44 G N -1.503 107.294 108.800 -0.006 0.000 2.484 44 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 44 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 44 G C 1.691 176.585 174.900 -0.010 0.000 1.130 44 G CA 0.289 45.384 45.100 -0.008 0.000 0.784 44 G HN 0.268 nan 8.290 nan 0.000 0.543 45 R N -0.665 119.830 120.500 -0.008 0.000 2.128 45 R HA 0.302 4.642 4.340 0.000 0.000 0.211 45 R C 2.320 178.614 176.300 -0.009 0.000 1.067 45 R CA 0.093 56.188 56.100 -0.009 0.000 1.010 45 R CB -0.192 30.104 30.300 -0.006 0.000 0.922 45 R HN 0.394 nan 8.270 nan 0.000 0.457 46 I N 1.425 121.991 120.570 -0.007 0.000 2.567 46 I HA -0.276 3.894 4.170 0.000 0.000 0.257 46 I C 2.161 178.273 176.117 -0.008 0.000 1.184 46 I CA 1.399 62.695 61.300 -0.006 0.000 1.451 46 I CB 0.045 38.042 38.000 -0.005 0.000 1.089 46 I HN 0.065 nan 8.210 nan 0.000 0.441 47 K N 0.349 120.744 120.400 -0.009 0.000 2.116 47 K HA -0.136 4.184 4.320 0.000 0.000 0.203 47 K C 1.889 178.480 176.600 -0.014 0.000 1.052 47 K CA 0.903 57.184 56.287 -0.011 0.000 0.952 47 K CB 0.085 32.578 32.500 -0.011 0.000 0.729 47 K HN 0.245 nan 8.250 nan 0.000 0.446 48 E N 1.195 121.385 120.200 -0.016 0.000 2.072 48 E HA -0.142 4.208 4.350 0.000 0.000 0.190 48 E C 2.125 178.713 176.600 -0.019 0.000 0.982 48 E CA 0.754 57.141 56.400 -0.022 0.000 0.803 48 E CB -0.245 29.440 29.700 -0.025 0.000 0.755 48 E HN 0.317 nan 8.360 nan 0.000 0.453 49 L N 0.657 121.872 121.223 -0.014 0.000 2.089 49 L HA -0.243 4.097 4.340 0.000 0.000 0.213 49 L C 2.646 179.509 176.870 -0.011 0.000 1.079 49 L CA 1.405 56.238 54.840 -0.011 0.000 0.758 49 L CB -0.259 41.795 42.059 -0.008 0.000 0.891 49 L HN 0.074 nan 8.230 nan 0.000 0.433 50 R N -0.362 120.131 120.500 -0.011 0.000 2.062 50 R HA -0.121 4.218 4.340 0.000 0.000 0.229 50 R C 2.336 178.629 176.300 -0.012 0.000 1.128 50 R CA 1.130 57.225 56.100 -0.010 0.000 0.960 50 R CB -0.197 30.098 30.300 -0.009 0.000 0.855 50 R HN 0.326 nan 8.270 nan 0.000 0.432 51 K N 0.591 120.981 120.400 -0.016 0.000 2.026 51 K HA -0.080 4.240 4.320 0.000 0.000 0.208 51 K C 2.253 178.842 176.600 -0.019 0.000 1.048 51 K CA 1.322 57.598 56.287 -0.018 0.000 0.929 51 K CB -0.226 32.259 32.500 -0.024 0.000 0.713 51 K HN 0.122 nan 8.250 nan 0.000 0.439 52 A N 1.913 124.720 122.820 -0.022 0.000 1.873 52 A HA -0.224 4.096 4.320 0.000 0.000 0.218 52 A C 2.155 179.732 177.584 -0.012 0.000 1.193 52 A CA 1.679 53.704 52.037 -0.021 0.000 0.629 52 A CB -0.850 18.138 19.000 -0.020 0.000 0.826 52 A HN 0.225 nan 8.150 nan 0.000 0.447 53 I N -0.401 120.163 120.570 -0.010 0.000 2.248 53 I HA -0.340 3.830 4.170 0.000 0.000 0.248 53 I C 2.968 179.081 176.117 -0.006 0.000 1.107 53 I CA 1.133 62.429 61.300 -0.006 0.000 1.373 53 I CB -0.421 37.576 38.000 -0.006 0.000 1.055 53 I HN 0.414 nan 8.210 nan 0.000 0.418 54 A N 0.869 123.685 122.820 -0.008 0.000 1.877 54 A HA -0.215 4.105 4.320 0.000 0.000 0.216 54 A C 2.389 179.969 177.584 -0.006 0.000 1.186 54 A CA 1.525 53.558 52.037 -0.007 0.000 0.620 54 A CB -0.567 18.428 19.000 -0.008 0.000 0.822 54 A HN 0.302 nan 8.150 nan 0.000 0.443 55 R N -0.454 120.041 120.500 -0.008 0.000 2.080 55 R HA -0.108 4.232 4.340 0.000 0.000 0.236 55 R C 2.063 178.361 176.300 -0.002 0.000 1.137 55 R CA 1.806 57.902 56.100 -0.006 0.000 0.943 55 R CB -0.575 29.718 30.300 -0.011 0.000 0.846 55 R HN 0.592 nan 8.270 nan 0.000 0.431 56 I N 0.994 121.563 120.570 -0.002 0.000 2.127 56 I HA -0.330 3.840 4.170 0.000 0.000 0.241 56 I C 2.229 178.346 176.117 0.001 0.000 1.075 56 I CA 1.555 62.856 61.300 0.001 0.000 1.334 56 I CB -0.341 37.659 38.000 0.001 0.000 1.040 56 I HN 0.170 nan 8.210 nan 0.000 0.405 57 K N 0.215 120.615 120.400 -0.001 0.000 2.103 57 K HA -0.160 4.160 4.320 0.000 0.000 0.207 57 K C 2.107 178.707 176.600 0.000 0.000 1.048 57 K CA 1.966 58.253 56.287 -0.000 0.000 0.930 57 K CB -0.340 32.159 32.500 -0.001 0.000 0.716 57 K HN 0.353 nan 8.250 nan 0.000 0.444 58 T N 1.809 116.363 114.554 -0.000 0.000 2.708 58 T HA -0.108 4.242 4.350 0.000 0.000 0.266 58 T C 1.833 176.534 174.700 0.002 0.000 1.037 58 T CA 1.071 63.171 62.100 0.000 0.000 1.146 58 T CB -0.086 68.781 68.868 -0.001 0.000 0.865 58 T HN 0.060 nan 8.240 nan 0.000 0.435 59 I N 1.782 122.354 120.570 0.003 0.000 2.226 59 I HA -0.145 4.025 4.170 0.000 0.000 0.245 59 I C 2.558 178.677 176.117 0.004 0.000 1.100 59 I CA 1.336 62.638 61.300 0.004 0.000 1.374 59 I CB -1.481 36.522 38.000 0.006 0.000 1.057 59 I HN 0.405 nan 8.210 nan 0.000 0.413 60 Q N 0.694 120.495 119.800 0.003 0.000 2.112 60 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 60 Q C 2.342 178.343 176.000 0.002 0.000 0.987 60 Q CA 1.854 57.659 55.803 0.003 0.000 0.858 60 Q CB -0.590 28.149 28.738 0.002 0.000 0.905 60 Q HN 0.633 nan 8.270 nan 0.000 0.420 61 G N 1.141 109.942 108.800 0.002 0.000 2.418 61 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 61 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 61 G C 1.127 176.028 174.900 0.002 0.000 1.158 61 G CA 0.786 45.887 45.100 0.001 0.000 0.771 61 G HN 0.345 nan 8.290 nan 0.000 0.545 62 E N 0.591 120.792 120.200 0.002 0.000 2.051 62 E HA -0.102 4.248 4.350 0.000 0.000 0.192 62 E C 2.040 178.642 176.600 0.003 0.000 0.991 62 E CA 0.986 57.388 56.400 0.003 0.000 0.799 62 E CB -0.076 29.626 29.700 0.003 0.000 0.748 62 E HN 0.345 nan 8.360 nan 0.000 0.449 63 E N -0.114 120.088 120.200 0.003 0.000 2.512 63 E HA 0.012 4.362 4.350 0.000 0.000 0.195 63 E C 0.936 177.537 176.600 0.003 0.000 1.083 63 E CA 0.597 56.999 56.400 0.003 0.000 0.873 63 E CB 0.252 29.954 29.700 0.004 0.000 0.897 63 E HN 0.419 nan 8.360 nan 0.000 0.514 64 G N 2.043 110.844 108.800 0.002 0.000 2.198 64 G HA2 -0.291 3.669 3.960 0.000 0.000 0.257 64 G HA3 -0.291 3.669 3.960 0.000 0.000 0.257 64 G C -0.404 174.497 174.900 0.002 0.000 1.042 64 G CA 0.606 45.707 45.100 0.002 0.000 0.791 64 G HN 0.408 nan 8.290 nan 0.000 0.502 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