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 1yi2_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 0.000 174.538 174.700 -0.271 0.000 1.109 1 T CA 0.000 61.932 62.100 -0.280 0.000 1.349 1 T CB 0.000 68.803 68.868 -0.109 0.000 0.612 2 V N 2.028 121.891 119.914 -0.086 0.000 2.660 2 V HA 0.140 4.260 4.120 0.000 0.000 0.257 2 V C 1.156 177.270 176.094 0.034 0.000 1.088 2 V CA 1.799 64.103 62.300 0.007 0.000 1.106 2 V CB -0.675 31.152 31.823 0.008 0.000 0.686 2 V HN 0.546 nan 8.190 nan 0.000 0.481 3 L N -0.001 121.187 121.223 -0.058 0.000 2.342 3 L HA 0.579 4.919 4.340 0.000 0.000 0.276 3 L C -0.466 176.353 176.870 -0.085 0.000 0.997 3 L CA -0.515 54.325 54.840 0.000 0.000 0.838 3 L CB 1.099 43.154 42.059 -0.006 0.000 1.224 3 L HN 0.188 nan 8.230 nan 0.000 0.416 4 H N 2.171 121.241 119.070 -0.000 0.000 2.499 4 H HA 0.423 4.979 4.556 -0.000 0.000 0.352 4 H C 1.164 176.492 175.328 -0.000 0.000 1.237 4 H CA -0.318 55.730 56.048 -0.000 0.000 1.343 4 H CB 1.150 30.912 29.762 -0.000 0.000 1.578 4 H HN 0.377 nan 8.280 nan 0.000 0.577 5 V N 0.473 120.465 119.914 0.129 0.000 2.295 5 V HA -0.274 3.846 4.120 0.000 0.000 0.246 5 V C 2.060 178.191 176.094 0.061 0.000 1.049 5 V CA 1.863 64.203 62.300 0.068 0.000 1.024 5 V CB -0.613 31.240 31.823 0.050 0.000 0.648 5 V HN 0.700 nan 8.190 nan 0.000 0.447 6 Q N 0.180 120.020 119.800 0.067 0.000 2.014 6 Q HA -0.295 4.045 4.340 0.000 0.000 0.207 6 Q C 2.269 178.288 176.000 0.033 0.000 0.993 6 Q CA 2.250 58.074 55.803 0.036 0.000 0.850 6 Q CB -0.408 28.339 28.738 0.016 0.000 0.916 6 Q HN 0.725 nan 8.270 nan 0.000 0.417 7 E N 0.457 120.685 120.200 0.047 0.000 2.187 7 E HA -0.219 4.131 4.350 0.000 0.000 0.199 7 E C 1.952 178.572 176.600 0.033 0.000 1.004 7 E CA 1.130 57.554 56.400 0.040 0.000 0.813 7 E CB -0.297 29.441 29.700 0.064 0.000 0.736 7 E HN 0.446 nan 8.360 nan 0.000 0.468 8 I N 0.368 120.960 120.570 0.037 0.000 2.439 8 I HA -0.175 3.995 4.170 0.000 0.000 0.251 8 I C 2.377 178.505 176.117 0.018 0.000 1.139 8 I CA 0.835 62.150 61.300 0.025 0.000 1.438 8 I CB -0.113 37.901 38.000 0.023 0.000 1.085 8 I HN -0.006 nan 8.210 nan 0.000 0.427 9 R N 0.381 120.892 120.500 0.019 0.000 2.200 9 R HA -0.061 4.279 4.340 0.000 0.000 0.208 9 R C 1.210 177.516 176.300 0.010 0.000 1.033 9 R CA 0.677 56.784 56.100 0.013 0.000 1.000 9 R CB -0.018 30.290 30.300 0.013 0.000 0.906 9 R HN 0.251 nan 8.270 nan 0.000 0.462 10 D N 0.173 120.579 120.400 0.011 0.000 2.363 10 D HA 0.003 4.643 4.640 0.000 0.000 0.226 10 D C 0.623 176.927 176.300 0.007 0.000 1.020 10 D CA 0.750 54.754 54.000 0.007 0.000 0.892 10 D CB 0.243 41.047 40.800 0.006 0.000 0.900 10 D HN 0.195 nan 8.370 nan 0.000 0.531 11 M N -0.584 119.021 119.600 0.009 0.000 2.245 11 M HA 0.142 4.622 4.480 0.000 0.000 0.292 11 M C 0.781 177.084 176.300 0.006 0.000 1.176 11 M CA 0.032 55.337 55.300 0.008 0.000 1.035 11 M CB 1.212 33.818 32.600 0.009 0.000 1.440 11 M HN -0.293 nan 8.290 nan 0.000 0.494 12 T N -0.436 114.121 114.554 0.005 0.000 2.925 12 T HA 0.320 4.670 4.350 0.000 0.000 0.285 12 T C -2.015 172.688 174.700 0.004 0.000 1.021 12 T CA -2.151 59.951 62.100 0.004 0.000 1.042 12 T CB 1.316 70.186 68.868 0.003 0.000 1.037 12 T HN 0.297 nan 8.240 nan 0.000 0.481 13 P HA -0.160 nan 4.420 nan 0.000 0.218 13 P C 1.035 178.337 177.300 0.003 0.000 1.154 13 P CA 1.602 64.704 63.100 0.003 0.000 0.872 13 P CB 0.063 31.765 31.700 0.003 0.000 0.790 14 A N -0.872 121.950 122.820 0.003 0.000 2.066 14 A HA -0.163 4.157 4.320 0.000 0.000 0.218 14 A C 2.036 179.622 177.584 0.003 0.000 1.157 14 A CA 1.319 53.357 52.037 0.003 0.000 0.670 14 A CB -0.856 18.146 19.000 0.002 0.000 0.804 14 A HN 0.210 nan 8.150 nan 0.000 0.453 15 E N -0.437 119.765 120.200 0.004 0.000 2.158 15 E HA -0.080 4.270 4.350 0.000 0.000 0.191 15 E C 2.237 178.840 176.600 0.005 0.000 0.982 15 E CA 0.542 56.944 56.400 0.005 0.000 0.823 15 E CB -0.061 29.642 29.700 0.005 0.000 0.766 15 E HN 0.533 nan 8.360 nan 0.000 0.468 16 R N 1.022 121.525 120.500 0.005 0.000 2.062 16 R HA -0.083 4.257 4.340 0.000 0.000 0.229 16 R C 2.109 178.411 176.300 0.004 0.000 1.128 16 R CA 1.095 57.198 56.100 0.005 0.000 0.960 16 R CB -0.185 30.118 30.300 0.005 0.000 0.855 16 R HN 0.209 nan 8.270 nan 0.000 0.432 17 E N 0.753 120.955 120.200 0.003 0.000 2.153 17 E HA -0.167 4.183 4.350 0.000 0.000 0.194 17 E C 1.929 178.531 176.600 0.002 0.000 0.988 17 E CA 1.178 57.579 56.400 0.002 0.000 0.811 17 E CB -0.050 29.651 29.700 0.002 0.000 0.746 17 E HN 0.359 nan 8.360 nan 0.000 0.466 18 A N 1.261 124.082 122.820 0.003 0.000 1.930 18 A HA -0.141 4.179 4.320 0.000 0.000 0.215 18 A C 2.043 179.629 177.584 0.003 0.000 1.176 18 A CA 1.151 53.189 52.037 0.003 0.000 0.632 18 A CB -0.131 18.870 19.000 0.003 0.000 0.819 18 A HN 0.071 nan 8.150 nan 0.000 0.445 19 E N -0.209 119.994 120.200 0.004 0.000 2.150 19 E HA -0.120 4.230 4.350 0.000 0.000 0.193 19 E C 1.692 178.294 176.600 0.003 0.000 0.985 19 E CA 0.833 57.235 56.400 0.004 0.000 0.814 19 E CB -0.344 29.359 29.700 0.006 0.000 0.752 19 E HN 0.377 nan 8.360 nan 0.000 0.466 20 L N 1.070 122.294 121.223 0.002 0.000 1.948 20 L HA -0.142 4.198 4.340 0.000 0.000 0.212 20 L C 1.644 178.514 176.870 0.001 0.000 1.074 20 L CA 2.203 57.044 54.840 0.001 0.000 0.753 20 L CB -0.892 41.168 42.059 0.001 0.000 0.888 20 L HN 0.108 nan 8.230 nan 0.000 0.432 21 D N -0.310 120.091 120.400 0.001 0.000 2.280 21 D HA -0.207 4.433 4.640 0.000 0.000 0.206 21 D C 1.643 177.943 176.300 0.001 0.000 0.988 21 D CA 1.284 55.285 54.000 0.001 0.000 0.886 21 D CB -0.027 40.773 40.800 0.001 0.000 0.914 21 D HN 0.505 nan 8.370 nan 0.000 0.473 22 D N 0.157 120.557 120.400 0.001 0.000 2.085 22 D HA -0.036 4.604 4.640 0.000 0.000 0.199 22 D C 2.513 178.814 176.300 0.000 0.000 0.981 22 D CA 0.282 54.282 54.000 0.001 0.000 0.834 22 D CB -0.164 40.638 40.800 0.002 0.000 0.992 22 D HN 0.217 nan 8.370 nan 0.000 0.457 23 L N 1.011 122.234 121.223 -0.000 0.000 2.012 23 L HA -0.201 4.139 4.340 0.000 0.000 0.210 23 L C 2.511 179.380 176.870 -0.002 0.000 1.073 23 L CA 1.272 56.111 54.840 -0.001 0.000 0.748 23 L CB -0.377 41.680 42.059 -0.003 0.000 0.891 23 L HN -0.016 nan 8.230 nan 0.000 0.431 24 K N -0.563 119.836 120.400 -0.002 0.000 2.089 24 K HA -0.203 4.117 4.320 0.000 0.000 0.210 24 K C 2.067 178.666 176.600 -0.001 0.000 1.048 24 K CA 2.097 58.383 56.287 -0.002 0.000 0.926 24 K CB -0.386 32.113 32.500 -0.001 0.000 0.714 24 K HN 0.338 nan 8.250 nan 0.000 0.448 25 T N 0.738 115.291 114.554 -0.001 0.000 2.777 25 T HA -0.162 4.188 4.350 0.000 0.000 0.266 25 T C 1.742 176.442 174.700 -0.001 0.000 1.040 25 T CA 1.249 63.348 62.100 -0.001 0.000 1.141 25 T CB -0.111 68.757 68.868 -0.000 0.000 0.868 25 T HN 0.359 nan 8.240 nan 0.000 0.444 26 E N 0.280 120.479 120.200 -0.001 0.000 2.085 26 E HA -0.145 4.205 4.350 0.000 0.000 0.194 26 E C 2.135 178.733 176.600 -0.002 0.000 0.994 26 E CA 0.805 57.205 56.400 -0.001 0.000 0.801 26 E CB -0.140 29.559 29.700 -0.001 0.000 0.743 26 E HN 0.230 nan 8.360 nan 0.000 0.453 27 L N 0.745 121.966 121.223 -0.003 0.000 1.994 27 L HA -0.168 4.172 4.340 0.000 0.000 0.208 27 L C 2.329 179.198 176.870 -0.002 0.000 1.071 27 L CA 1.431 56.270 54.840 -0.003 0.000 0.745 27 L CB -0.724 41.333 42.059 -0.003 0.000 0.892 27 L HN 0.244 nan 8.230 nan 0.000 0.431 28 L N -0.010 121.212 121.223 -0.002 0.000 2.042 28 L HA -0.229 4.111 4.340 0.000 0.000 0.210 28 L C 2.187 179.056 176.870 -0.001 0.000 1.076 28 L CA 1.798 56.637 54.840 -0.002 0.000 0.749 28 L CB -0.902 41.156 42.059 -0.001 0.000 0.893 28 L HN 0.413 nan 8.230 nan 0.000 0.432 29 N N -0.524 118.175 118.700 -0.001 0.000 2.396 29 N HA -0.042 4.698 4.740 0.000 0.000 0.180 29 N C 1.714 177.223 175.510 -0.001 0.000 1.028 29 N CA 1.075 54.124 53.050 -0.001 0.000 0.893 29 N CB -0.114 38.373 38.487 -0.001 0.000 0.967 29 N HN 0.503 nan 8.380 nan 0.000 0.440 30 A N 1.760 124.579 122.820 -0.002 0.000 1.854 30 A HA -0.045 4.275 4.320 0.000 0.000 0.214 30 A C 2.263 179.846 177.584 -0.002 0.000 1.192 30 A CA 0.820 52.856 52.037 -0.002 0.000 0.611 30 A CB -0.347 18.652 19.000 -0.003 0.000 0.832 30 A HN 0.155 nan 8.150 nan 0.000 0.442 31 R N -0.310 120.188 120.500 -0.002 0.000 2.091 31 R HA -0.115 4.225 4.340 0.000 0.000 0.238 31 R C 2.448 178.747 176.300 -0.002 0.000 1.136 31 R CA 1.275 57.373 56.100 -0.002 0.000 0.959 31 R CB -0.519 29.780 30.300 -0.002 0.000 0.856 31 R HN 0.511 nan 8.270 nan 0.000 0.437 32 A N 0.655 123.474 122.820 -0.001 0.000 1.908 32 A HA -0.133 4.187 4.320 0.000 0.000 0.218 32 A C 2.345 179.928 177.584 -0.001 0.000 1.181 32 A CA 1.517 53.554 52.037 -0.001 0.000 0.627 32 A CB -0.542 18.457 19.000 -0.001 0.000 0.818 32 A HN 0.140 nan 8.150 nan 0.000 0.445 33 V N -0.155 119.759 119.914 -0.001 0.000 2.515 33 V HA -0.270 3.850 4.120 0.000 0.000 0.250 33 V C 2.647 178.741 176.094 -0.001 0.000 1.058 33 V CA 2.211 64.511 62.300 -0.001 0.000 1.064 33 V CB -0.656 31.167 31.823 -0.001 0.000 0.675 33 V HN 0.782 nan 8.190 nan 0.000 0.461 34 Q N -0.192 119.607 119.800 -0.001 0.000 2.123 34 Q HA -0.111 4.229 4.340 0.000 0.000 0.199 34 Q C 2.247 178.246 176.000 -0.001 0.000 0.966 34 Q CA 1.419 57.221 55.803 -0.001 0.000 0.845 34 Q CB -0.205 28.532 28.738 -0.002 0.000 0.907 34 Q HN 0.623 nan 8.270 nan 0.000 0.439 35 A N 0.609 123.428 122.820 -0.001 0.000 1.972 35 A HA -0.047 4.273 4.320 0.000 0.000 0.219 35 A C 2.018 179.601 177.584 -0.001 0.000 1.169 35 A CA 1.481 53.517 52.037 -0.001 0.000 0.635 35 A CB -0.603 18.396 19.000 -0.001 0.000 0.810 35 A HN 0.470 nan 8.150 nan 0.000 0.446 36 A N -1.429 121.390 122.820 -0.001 0.000 2.302 36 A HA 0.432 4.752 4.320 0.000 0.000 0.219 36 A C 1.667 179.251 177.584 -0.001 0.000 1.243 36 A CA 0.990 53.026 52.037 -0.001 0.000 0.856 36 A CB -1.218 17.781 19.000 -0.001 0.000 0.893 36 A HN 1.831 nan 8.150 nan 0.000 0.491 37 G N -0.917 107.883 108.800 -0.001 0.000 2.187 37 G HA2 -0.125 3.835 3.960 0.000 0.000 0.261 37 G HA3 -0.125 3.835 3.960 0.000 0.000 0.261 37 G C 0.724 175.624 174.900 -0.001 0.000 1.000 37 G CA 0.335 45.434 45.100 -0.001 0.000 0.718 37 G HN 1.490 nan 8.290 nan 0.000 0.519 38 G N -0.480 108.319 108.800 -0.001 0.000 2.299 38 G HA2 0.560 4.520 3.960 0.000 0.000 0.256 38 G HA3 0.560 4.520 3.960 0.000 0.000 0.256 38 G C 1.083 175.982 174.900 -0.001 0.000 1.259 38 G CA 0.542 45.641 45.100 -0.001 0.000 0.943 38 G HN 1.389 nan 8.290 nan 0.000 0.479 39 A N 4.842 127.661 122.820 -0.001 0.000 2.169 39 A HA 0.179 4.499 4.320 0.000 0.000 0.212 39 A C 0.275 177.859 177.584 -0.001 0.000 1.153 39 A CA 0.421 52.458 52.037 -0.001 0.000 0.756 39 A CB -0.287 18.713 19.000 -0.001 0.000 0.813 39 A HN 0.577 nan 8.150 nan 0.000 0.471 40 P HA -0.011 nan 4.420 nan 0.000 0.279 40 P C -0.144 177.155 177.300 -0.001 0.000 1.451 40 P CA 0.169 63.269 63.100 -0.001 0.000 0.783 40 P CB -0.462 31.238 31.700 -0.000 0.000 1.490 41 E N 1.029 121.229 120.200 -0.001 0.000 2.451 41 E HA 0.148 4.498 4.350 0.000 0.000 0.256 41 E C 0.463 177.062 176.600 -0.002 0.000 1.294 41 E CA 0.055 56.455 56.400 -0.002 0.000 1.005 41 E CB 0.167 29.866 29.700 -0.002 0.000 0.990 41 E HN 0.096 nan 8.360 nan 0.000 0.505 42 N N 0.440 119.139 118.700 -0.002 0.000 2.725 42 N HA 0.085 4.825 4.740 0.000 0.000 0.225 42 N C -2.418 173.090 175.510 -0.004 0.000 1.465 42 N CA -0.458 52.590 53.050 -0.003 0.000 0.830 42 N CB 1.026 39.512 38.487 -0.002 0.000 1.460 42 N HN 0.186 nan 8.380 nan 0.000 0.538 43 P HA -0.244 nan 4.420 nan 0.000 0.229 43 P C 1.501 178.797 177.300 -0.006 0.000 1.152 43 P CA 1.882 64.979 63.100 -0.005 0.000 0.915 43 P CB 0.161 31.858 31.700 -0.004 0.000 0.784 44 G N -1.479 107.317 108.800 -0.006 0.000 2.448 44 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 44 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 44 G C 1.689 176.582 174.900 -0.011 0.000 1.127 44 G CA 0.672 45.767 45.100 -0.009 0.000 0.766 44 G HN 0.272 nan 8.290 nan 0.000 0.552 45 R N -0.362 120.132 120.500 -0.009 0.000 2.080 45 R HA 0.253 4.593 4.340 0.000 0.000 0.222 45 R C 2.377 178.671 176.300 -0.010 0.000 1.107 45 R CA 0.427 56.521 56.100 -0.010 0.000 0.980 45 R CB -0.263 30.032 30.300 -0.007 0.000 0.879 45 R HN 0.375 nan 8.270 nan 0.000 0.439 46 I N 1.220 121.785 120.570 -0.008 0.000 2.567 46 I HA -0.268 3.902 4.170 0.000 0.000 0.257 46 I C 2.111 178.223 176.117 -0.008 0.000 1.184 46 I CA 1.369 62.665 61.300 -0.007 0.000 1.451 46 I CB 0.008 38.005 38.000 -0.005 0.000 1.089 46 I HN 0.148 nan 8.210 nan 0.000 0.441 47 K N 0.329 120.723 120.400 -0.010 0.000 2.116 47 K HA -0.135 4.185 4.320 0.000 0.000 0.203 47 K C 1.866 178.457 176.600 -0.015 0.000 1.052 47 K CA 0.874 57.155 56.287 -0.011 0.000 0.952 47 K CB 0.083 32.577 32.500 -0.011 0.000 0.729 47 K HN 0.237 nan 8.250 nan 0.000 0.446 48 E N 1.214 121.404 120.200 -0.017 0.000 2.072 48 E HA -0.137 4.213 4.350 0.000 0.000 0.190 48 E C 2.121 178.709 176.600 -0.021 0.000 0.982 48 E CA 0.789 57.175 56.400 -0.023 0.000 0.803 48 E CB -0.228 29.456 29.700 -0.027 0.000 0.755 48 E HN 0.322 nan 8.360 nan 0.000 0.453 49 L N 0.605 121.819 121.223 -0.015 0.000 2.081 49 L HA -0.228 4.112 4.340 0.000 0.000 0.212 49 L C 2.628 179.491 176.870 -0.011 0.000 1.080 49 L CA 1.366 56.199 54.840 -0.012 0.000 0.754 49 L CB -0.307 41.747 42.059 -0.009 0.000 0.893 49 L HN 0.058 nan 8.230 nan 0.000 0.433 50 R N -0.238 120.255 120.500 -0.011 0.000 2.062 50 R HA -0.111 4.229 4.340 0.000 0.000 0.229 50 R C 2.334 178.627 176.300 -0.012 0.000 1.128 50 R CA 1.077 57.171 56.100 -0.010 0.000 0.960 50 R CB -0.188 30.106 30.300 -0.009 0.000 0.855 50 R HN 0.330 nan 8.270 nan 0.000 0.432 51 K N 0.513 120.904 120.400 -0.016 0.000 2.057 51 K HA -0.058 4.262 4.320 0.000 0.000 0.206 51 K C 2.209 178.797 176.600 -0.020 0.000 1.050 51 K CA 1.278 57.553 56.287 -0.019 0.000 0.935 51 K CB -0.149 32.336 32.500 -0.025 0.000 0.715 51 K HN 0.124 nan 8.250 nan 0.000 0.439 52 A N 1.756 124.563 122.820 -0.022 0.000 1.883 52 A HA -0.172 4.148 4.320 0.000 0.000 0.217 52 A C 2.122 179.699 177.584 -0.012 0.000 1.186 52 A CA 1.373 53.398 52.037 -0.020 0.000 0.624 52 A CB -0.649 18.339 19.000 -0.020 0.000 0.822 52 A HN 0.185 nan 8.150 nan 0.000 0.444 53 I N -0.371 120.194 120.570 -0.010 0.000 2.286 53 I HA -0.295 3.875 4.170 0.000 0.000 0.248 53 I C 2.964 179.078 176.117 -0.006 0.000 1.115 53 I CA 1.016 62.312 61.300 -0.006 0.000 1.392 53 I CB -0.383 37.614 38.000 -0.006 0.000 1.065 53 I HN 0.390 nan 8.210 nan 0.000 0.418 54 A N 1.023 123.838 122.820 -0.007 0.000 1.902 54 A HA -0.197 4.123 4.320 0.000 0.000 0.217 54 A C 2.410 179.991 177.584 -0.005 0.000 1.181 54 A CA 1.381 53.415 52.037 -0.006 0.000 0.623 54 A CB -0.525 18.471 19.000 -0.008 0.000 0.818 54 A HN 0.311 nan 8.150 nan 0.000 0.443 55 R N -0.437 120.059 120.500 -0.007 0.000 2.070 55 R HA -0.094 4.246 4.340 0.000 0.000 0.233 55 R C 2.069 178.368 176.300 -0.001 0.000 1.137 55 R CA 1.715 57.812 56.100 -0.005 0.000 0.945 55 R CB -0.657 29.638 30.300 -0.008 0.000 0.845 55 R HN 0.578 nan 8.270 nan 0.000 0.430 56 I N 1.189 121.759 120.570 -0.001 0.000 2.208 56 I HA -0.301 3.869 4.170 0.000 0.000 0.245 56 I C 2.260 178.378 176.117 0.001 0.000 1.097 56 I CA 1.534 62.835 61.300 0.002 0.000 1.363 56 I CB -0.305 37.696 38.000 0.001 0.000 1.051 56 I HN 0.168 nan 8.210 nan 0.000 0.413 57 K N 0.208 120.608 120.400 -0.000 0.000 2.097 57 K HA -0.111 4.209 4.320 0.000 0.000 0.205 57 K C 2.135 178.735 176.600 0.000 0.000 1.050 57 K CA 1.755 58.042 56.287 0.000 0.000 0.938 57 K CB -0.275 32.224 32.500 -0.001 0.000 0.718 57 K HN 0.310 nan 8.250 nan 0.000 0.442 58 T N 1.972 116.526 114.554 0.000 0.000 2.708 58 T HA -0.107 4.243 4.350 0.000 0.000 0.266 58 T C 1.829 176.530 174.700 0.002 0.000 1.037 58 T CA 1.077 63.177 62.100 0.001 0.000 1.146 58 T CB -0.093 68.775 68.868 0.000 0.000 0.865 58 T HN 0.052 nan 8.240 nan 0.000 0.435 59 I N 1.704 122.276 120.570 0.003 0.000 2.226 59 I HA -0.140 4.030 4.170 0.000 0.000 0.245 59 I C 2.523 178.642 176.117 0.004 0.000 1.100 59 I CA 1.322 62.624 61.300 0.005 0.000 1.374 59 I CB -1.469 36.535 38.000 0.007 0.000 1.057 59 I HN 0.392 nan 8.210 nan 0.000 0.413 60 Q N 0.603 120.405 119.800 0.003 0.000 2.135 60 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 60 Q C 2.336 178.338 176.000 0.002 0.000 0.981 60 Q CA 1.710 57.515 55.803 0.003 0.000 0.856 60 Q CB -0.437 28.302 28.738 0.002 0.000 0.902 60 Q HN 0.646 nan 8.270 nan 0.000 0.425 61 G N 1.004 109.806 108.800 0.002 0.000 2.394 61 G HA2 -0.237 3.723 3.960 0.000 0.000 0.214 61 G HA3 -0.237 3.723 3.960 0.000 0.000 0.214 61 G C 1.099 176.000 174.900 0.002 0.000 1.176 61 G CA 0.559 45.660 45.100 0.002 0.000 0.786 61 G HN 0.309 nan 8.290 nan 0.000 0.533 62 E N 0.655 120.857 120.200 0.003 0.000 2.038 62 E HA -0.126 4.224 4.350 0.000 0.000 0.195 62 E C 2.278 178.880 176.600 0.003 0.000 1.000 62 E CA 1.085 57.486 56.400 0.003 0.000 0.803 62 E CB -0.115 29.587 29.700 0.004 0.000 0.750 62 E HN 0.341 nan 8.360 nan 0.000 0.448 63 E N -0.367 119.835 120.200 0.003 0.000 2.418 63 E HA -0.049 4.301 4.350 0.000 0.000 0.197 63 E C 1.206 177.808 176.600 0.003 0.000 1.026 63 E CA 0.796 57.198 56.400 0.003 0.000 0.862 63 E CB 0.235 29.937 29.700 0.004 0.000 0.799 63 E HN 0.457 nan 8.360 nan 0.000 0.518 64 G N 1.708 110.509 108.800 0.002 0.000 2.132 64 G HA2 -0.234 3.726 3.960 0.000 0.000 0.228 64 G HA3 -0.234 3.726 3.960 0.000 0.000 0.228 64 G C -0.389 174.512 174.900 0.002 0.000 1.000 64 G CA 0.280 45.381 45.100 0.002 0.000 0.693 64 G HN 0.354 nan 8.290 nan 0.000 0.515 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