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 2obk_1_E DATA FIRST_RESID 5 DATA SEQUENCE KPEVIITYCT QCQWLLRAAW LAQELLSTFS DDLGKVSLEP ATGGAFRITC DATA SEQUENCE DGVQIWERKA DGGFPEAKVL KQRVRDQIDP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.581 176.600 -0.031 0.000 0.988 5 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 5 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 6 P HA 0.007 nan 4.420 nan 0.000 0.270 6 P C -1.027 176.248 177.300 -0.042 0.000 1.221 6 P CA 0.228 63.298 63.100 -0.051 0.000 0.788 6 P CB 0.715 32.368 31.700 -0.079 0.000 0.904 7 E N -0.487 119.692 120.200 -0.034 0.000 2.343 7 E HA 0.538 4.889 4.350 0.001 0.000 0.270 7 E C -1.099 175.488 176.600 -0.022 0.000 0.895 7 E CA -1.136 55.251 56.400 -0.022 0.000 0.767 7 E CB 2.338 32.030 29.700 -0.013 0.000 1.248 7 E HN 0.097 nan 8.360 nan 0.000 0.440 8 V N 2.489 122.395 119.914 -0.013 0.000 2.735 8 V HA 0.523 4.644 4.120 0.001 0.000 0.310 8 V C -0.335 175.757 176.094 -0.004 0.000 1.061 8 V CA -0.821 61.472 62.300 -0.010 0.000 0.913 8 V CB 1.676 33.494 31.823 -0.007 0.000 1.005 8 V HN 0.601 nan 8.190 nan 0.000 0.428 9 I N 2.087 122.653 120.570 -0.007 0.000 2.509 9 I HA 0.706 4.876 4.170 0.001 0.000 0.293 9 I C -1.109 174.994 176.117 -0.023 0.000 1.020 9 I CA -0.635 60.663 61.300 -0.003 0.000 1.088 9 I CB 2.032 40.031 38.000 -0.001 0.000 1.267 9 I HN 0.492 nan 8.210 nan 0.000 0.430 10 I N 5.511 126.071 120.570 -0.016 0.000 2.464 10 I HA 0.252 4.423 4.170 0.001 0.000 0.277 10 I C -0.158 175.953 176.117 -0.009 0.000 1.040 10 I CA -0.297 60.954 61.300 -0.081 0.000 1.153 10 I CB 1.649 39.606 38.000 -0.072 0.000 1.274 10 I HN 0.648 nan 8.210 nan 0.000 0.469 11 T N 5.464 119.976 114.554 -0.070 0.000 2.884 11 T HA 0.338 4.689 4.350 0.001 0.000 0.298 11 T C -0.649 174.090 174.700 0.065 0.000 0.998 11 T CA 0.135 62.234 62.100 -0.003 0.000 1.124 11 T CB 0.313 69.166 68.868 -0.026 0.000 0.931 11 T HN 0.470 nan 8.240 nan 0.000 0.531 12 Y N -0.331 120.027 120.300 0.097 0.000 2.504 12 Y HA 0.568 5.119 4.550 0.002 0.000 0.344 12 Y C -0.250 175.846 175.900 0.327 0.000 1.023 12 Y CA -1.869 56.433 58.100 0.335 0.000 1.020 12 Y CB 0.252 38.967 38.460 0.425 0.000 1.282 12 Y HN 0.736 nan 8.280 nan 0.000 0.454 13 C N 4.463 124.072 119.300 0.515 0.000 2.651 13 C HA 0.247 4.708 4.460 0.001 0.000 0.410 13 C C 1.465 176.522 174.990 0.111 0.000 1.372 13 C CA 0.944 60.036 59.018 0.123 0.000 1.707 13 C CB -0.486 27.179 27.740 -0.124 0.000 2.501 13 C HN 1.114 nan 8.230 nan 0.000 0.598 14 T N 3.413 117.950 114.554 -0.029 0.000 2.639 14 T HA -0.122 4.228 4.350 0.001 0.000 0.261 14 T C 1.901 176.615 174.700 0.023 0.000 1.053 14 T CA 1.575 63.714 62.100 0.065 0.000 1.158 14 T CB -0.163 68.699 68.868 -0.011 0.000 0.863 14 T HN 0.806 nan 8.240 nan 0.000 0.413 15 Q N 0.604 120.369 119.800 -0.058 0.000 2.234 15 Q HA -0.062 4.279 4.340 0.001 0.000 0.206 15 Q C 2.532 178.445 176.000 -0.146 0.000 0.980 15 Q CA 0.813 56.569 55.803 -0.078 0.000 0.869 15 Q CB -1.259 27.430 28.738 -0.082 0.000 0.912 15 Q HN 0.583 nan 8.270 nan 0.000 0.436 16 C N 0.801 119.916 119.300 -0.308 0.000 2.466 16 C HA -0.023 4.438 4.460 0.001 0.000 0.283 16 C C 0.755 175.524 174.990 -0.368 0.000 1.472 16 C CA -0.146 58.517 59.018 -0.592 0.000 1.765 16 C CB -0.750 26.047 27.740 -1.571 0.000 1.724 16 C HN 0.522 nan 8.230 nan 0.000 0.560 17 Q N -1.819 117.928 119.800 -0.088 0.000 2.493 17 Q HA -0.197 4.143 4.340 0.001 0.000 0.278 17 Q C -0.137 176.029 176.000 0.277 0.000 1.216 17 Q CA 0.820 56.675 55.803 0.087 0.000 0.875 17 Q CB -1.968 26.808 28.738 0.063 0.000 1.262 17 Q HN 0.842 nan 8.270 nan 0.000 0.468 18 W N 0.011 121.404 121.300 0.156 0.000 3.353 18 W HA 0.187 4.848 4.660 0.001 0.000 0.304 18 W C 1.716 178.225 176.519 -0.017 0.000 1.273 18 W CA -0.240 57.175 57.345 0.118 0.000 1.773 18 W CB -0.473 29.170 29.460 0.304 0.000 1.095 18 W HN 0.351 nan 8.180 nan 0.000 0.676 19 L N 0.827 122.074 121.223 0.040 0.000 2.042 19 L HA -0.184 4.157 4.340 0.001 0.000 0.210 19 L C 2.085 178.845 176.870 -0.183 0.000 1.076 19 L CA 1.988 56.567 54.840 -0.436 0.000 0.749 19 L CB -0.959 40.984 42.059 -0.194 0.000 0.893 19 L HN -0.056 nan 8.230 nan 0.000 0.432 20 L N -0.059 121.143 121.223 -0.034 0.000 1.971 20 L HA -0.269 4.072 4.340 0.001 0.000 0.215 20 L C 2.999 179.901 176.870 0.053 0.000 1.072 20 L CA 2.169 57.007 54.840 -0.003 0.000 0.758 20 L CB -0.694 41.357 42.059 -0.014 0.000 0.889 20 L HN 0.449 nan 8.230 nan 0.000 0.433 21 R N 0.276 120.797 120.500 0.035 0.000 2.115 21 R HA -0.073 4.268 4.340 0.001 0.000 0.230 21 R C 2.074 178.495 176.300 0.202 0.000 1.111 21 R CA 1.273 57.456 56.100 0.138 0.000 0.976 21 R CB -0.749 29.445 30.300 -0.177 0.000 0.870 21 R HN 0.302 nan 8.270 nan 0.000 0.445 22 A N 1.725 124.648 122.820 0.171 0.000 1.930 22 A HA 0.078 4.399 4.320 0.001 0.000 0.217 22 A C 2.453 180.058 177.584 0.035 0.000 1.175 22 A CA 1.555 53.705 52.037 0.188 0.000 0.627 22 A CB -0.491 18.523 19.000 0.023 0.000 0.815 22 A HN 0.509 nan 8.150 nan 0.000 0.443 23 A N -1.724 121.095 122.820 -0.002 0.000 2.016 23 A HA 0.040 4.361 4.320 0.001 0.000 0.217 23 A C 1.853 179.476 177.584 0.064 0.000 1.162 23 A CA 1.298 53.341 52.037 0.009 0.000 0.662 23 A CB -0.652 18.346 19.000 -0.003 0.000 0.812 23 A HN 0.863 nan 8.150 nan 0.000 0.450 24 W N 0.887 122.157 121.300 -0.051 0.000 2.381 24 W HA -0.115 4.545 4.660 0.000 0.000 0.321 24 W C 1.560 178.055 176.519 -0.039 0.000 1.196 24 W CA 1.716 59.029 57.345 -0.054 0.000 1.304 24 W CB -0.936 28.476 29.460 -0.080 0.000 1.166 24 W HN 0.186 nan 8.180 nan 0.000 0.473 25 L N 1.280 122.122 121.223 -0.635 0.000 2.137 25 L HA -0.266 4.075 4.340 0.001 0.000 0.213 25 L C 2.662 179.308 176.870 -0.374 0.000 1.085 25 L CA 1.612 55.994 54.840 -0.764 0.000 0.760 25 L CB -1.292 40.492 42.059 -0.459 0.000 0.893 25 L HN 0.230 nan 8.230 nan 0.000 0.434 26 A N -0.671 122.035 122.820 -0.190 0.000 1.930 26 A HA -0.213 4.108 4.320 0.001 0.000 0.217 26 A C 2.225 179.756 177.584 -0.087 0.000 1.175 26 A CA 1.391 53.371 52.037 -0.095 0.000 0.627 26 A CB -0.285 18.693 19.000 -0.037 0.000 0.815 26 A HN 0.505 nan 8.150 nan 0.000 0.443 27 Q N -0.862 118.882 119.800 -0.093 0.000 2.096 27 Q HA -0.094 4.247 4.340 0.001 0.000 0.197 27 Q C 1.844 177.783 176.000 -0.102 0.000 0.964 27 Q CA 0.916 56.686 55.803 -0.054 0.000 0.838 27 Q CB -0.150 28.592 28.738 0.007 0.000 0.906 27 Q HN 0.542 nan 8.270 nan 0.000 0.444 28 E N 1.103 121.175 120.200 -0.212 0.000 2.097 28 E HA -0.180 4.170 4.350 0.001 0.000 0.196 28 E C 2.082 178.560 176.600 -0.203 0.000 1.000 28 E CA 0.984 57.241 56.400 -0.239 0.000 0.804 28 E CB -0.142 29.290 29.700 -0.447 0.000 0.740 28 E HN 0.382 nan 8.360 nan 0.000 0.454 29 L N 0.097 121.223 121.223 -0.163 0.000 2.005 29 L HA -0.142 4.198 4.340 0.001 0.000 0.207 29 L C 2.630 179.504 176.870 0.005 0.000 1.072 29 L CA 0.835 55.649 54.840 -0.043 0.000 0.744 29 L CB -0.473 41.606 42.059 0.033 0.000 0.895 29 L HN 0.111 nan 8.230 nan 0.000 0.433 30 L N -0.284 120.938 121.223 -0.002 0.000 2.201 30 L HA -0.161 4.180 4.340 0.001 0.000 0.212 30 L C 2.834 179.699 176.870 -0.009 0.000 1.105 30 L CA 1.210 56.064 54.840 0.022 0.000 0.775 30 L CB -0.493 41.574 42.059 0.014 0.000 0.913 30 L HN 0.397 nan 8.230 nan 0.000 0.440 31 S N -1.194 114.472 115.700 -0.056 0.000 2.357 31 S HA -0.171 4.300 4.470 0.001 0.000 0.221 31 S C 2.058 176.592 174.600 -0.111 0.000 1.031 31 S CA 1.314 59.475 58.200 -0.065 0.000 0.982 31 S CB -0.896 62.266 63.200 -0.064 0.000 0.853 31 S HN 0.536 nan 8.310 nan 0.000 0.458 32 T N -1.499 112.917 114.554 -0.230 0.000 2.985 32 T HA 0.188 4.539 4.350 0.001 0.000 0.266 32 T C 0.757 175.216 174.700 -0.401 0.000 1.076 32 T CA 0.288 62.152 62.100 -0.393 0.000 1.135 32 T CB -0.656 67.818 68.868 -0.656 0.000 0.890 32 T HN 0.462 nan 8.240 nan 0.000 0.480 33 F N 2.207 122.142 119.950 -0.026 0.000 2.908 33 F HA 0.344 4.871 4.527 0.000 0.000 0.328 33 F C 1.958 177.748 175.800 -0.017 0.000 1.211 33 F CA -0.794 57.193 58.000 -0.021 0.000 1.291 33 F CB 0.383 39.367 39.000 -0.025 0.000 0.962 33 F HN 0.184 nan 8.300 nan 0.000 0.505 34 S N -1.310 114.459 115.700 0.116 0.000 2.419 34 S HA -0.203 4.267 4.470 0.001 0.000 0.235 34 S C 1.255 175.898 174.600 0.071 0.000 1.019 34 S CA 1.582 59.825 58.200 0.072 0.000 0.982 34 S CB -0.092 63.129 63.200 0.034 0.000 0.789 34 S HN 0.372 nan 8.310 nan 0.000 0.490 35 D N 0.745 121.197 120.400 0.088 0.000 2.423 35 D HA 0.115 4.756 4.640 0.001 0.000 0.212 35 D C 0.974 177.305 176.300 0.051 0.000 1.060 35 D CA 0.324 54.360 54.000 0.060 0.000 0.872 35 D CB -0.020 40.810 40.800 0.051 0.000 1.012 35 D HN 0.413 nan 8.370 nan 0.000 0.503 36 D N 0.329 120.774 120.400 0.075 0.000 2.271 36 D HA 0.063 4.704 4.640 0.001 0.000 0.206 36 D C 0.744 177.017 176.300 -0.045 0.000 0.967 36 D CA 0.325 54.322 54.000 -0.005 0.000 0.867 36 D CB 1.389 42.144 40.800 -0.075 0.000 0.960 36 D HN 0.161 nan 8.370 nan 0.000 0.509 37 L N 0.494 121.717 121.223 0.000 0.000 2.295 37 L HA 0.344 4.685 4.340 0.001 0.000 0.285 37 L C 1.701 178.572 176.870 0.000 0.000 1.035 37 L CA -0.637 54.194 54.840 -0.016 0.000 0.806 37 L CB 2.083 44.148 42.059 0.009 0.000 1.214 37 L HN -0.101 nan 8.230 nan 0.000 0.426 38 G N 3.061 111.855 108.800 -0.011 0.000 2.404 38 G HA2 -0.103 3.858 3.960 0.001 0.000 0.215 38 G HA3 -0.103 3.858 3.960 0.001 0.000 0.215 38 G C 0.310 175.213 174.900 0.004 0.000 1.174 38 G CA 0.604 45.702 45.100 -0.004 0.000 0.780 38 G HN 0.704 nan 8.290 nan 0.000 0.537 39 K N -1.682 118.720 120.400 0.003 0.000 2.583 39 K HA 0.516 4.837 4.320 0.001 0.000 0.260 39 K C -2.007 174.598 176.600 0.009 0.000 0.931 39 K CA -0.871 55.422 56.287 0.009 0.000 0.849 39 K CB 1.728 34.233 32.500 0.009 0.000 1.347 39 K HN -0.115 nan 8.250 nan 0.000 0.425 40 V N 2.224 122.147 119.914 0.014 0.000 2.398 40 V HA 0.440 4.560 4.120 0.001 0.000 0.286 40 V C -0.565 175.539 176.094 0.018 0.000 1.026 40 V CA -0.497 61.810 62.300 0.013 0.000 0.868 40 V CB 1.579 33.409 31.823 0.013 0.000 0.982 40 V HN 0.857 nan 8.190 nan 0.000 0.443 41 S N 5.672 121.385 115.700 0.020 0.000 2.501 41 S HA 0.696 5.167 4.470 0.001 0.000 0.301 41 S C -0.543 174.092 174.600 0.058 0.000 1.096 41 S CA -0.619 57.602 58.200 0.035 0.000 1.063 41 S CB 1.477 64.695 63.200 0.030 0.000 1.042 41 S HN 0.507 nan 8.310 nan 0.000 0.494 42 L N 2.599 123.877 121.223 0.092 0.000 2.272 42 L HA 0.509 4.850 4.340 0.001 0.000 0.289 42 L C 0.210 177.208 176.870 0.214 0.000 1.032 42 L CA -0.215 54.732 54.840 0.179 0.000 0.810 42 L CB 1.029 43.194 42.059 0.176 0.000 1.205 42 L HN 0.668 nan 8.230 nan 0.000 0.422 43 E N 5.912 126.242 120.200 0.216 0.000 2.185 43 E HA 0.408 4.759 4.350 0.001 0.000 0.261 43 E C -2.567 173.933 176.600 -0.166 0.000 0.879 43 E CA -1.997 54.437 56.400 0.057 0.000 0.756 43 E CB 2.240 31.950 29.700 0.016 0.000 1.152 43 E HN 0.248 nan 8.360 nan 0.000 0.416 44 P HA 0.153 nan 4.420 nan 0.000 0.269 44 P C -1.131 175.956 177.300 -0.356 0.000 1.209 44 P CA 0.186 62.917 63.100 -0.614 0.000 0.776 44 P CB 1.205 32.728 31.700 -0.295 0.000 0.876 45 A N 1.247 123.858 122.820 -0.348 0.000 2.515 45 A HA 0.844 5.164 4.320 0.001 0.000 0.299 45 A C -0.738 176.781 177.584 -0.108 0.000 1.179 45 A CA -0.224 51.722 52.037 -0.151 0.000 0.656 45 A CB 0.931 19.884 19.000 -0.078 0.000 1.306 45 A HN 0.513 nan 8.150 nan 0.000 0.459 46 T N -3.386 111.139 114.554 -0.049 0.000 2.716 46 T HA 0.675 5.026 4.350 0.001 0.000 0.286 46 T C 0.630 175.318 174.700 -0.019 0.000 1.052 46 T CA 0.115 62.187 62.100 -0.047 0.000 1.024 46 T CB 0.853 69.693 68.868 -0.047 0.000 1.349 46 T HN 2.615 nan 8.240 nan 0.000 0.525 47 G N -0.076 108.699 108.800 -0.042 0.000 2.354 47 G HA2 0.267 4.227 3.960 0.001 0.000 0.278 47 G HA3 0.267 4.227 3.960 0.001 0.000 0.278 47 G C 1.204 176.115 174.900 0.018 0.000 0.953 47 G CA 0.427 45.515 45.100 -0.020 0.000 1.346 47 G HN 2.396 nan 8.290 nan 0.000 0.467 48 G N -0.613 108.153 108.800 -0.057 0.000 2.380 48 G HA2 0.110 4.071 3.960 0.001 0.000 0.298 48 G HA3 0.110 4.071 3.960 0.001 0.000 0.298 48 G C 0.854 176.011 174.900 0.428 0.000 0.989 48 G CA 1.362 46.498 45.100 0.060 0.000 0.836 48 G HN 2.418 nan 8.290 nan 0.000 0.511 49 A N -0.587 122.439 122.820 0.343 0.000 2.366 49 A HA 0.725 5.046 4.320 0.001 0.000 0.272 49 A C -0.498 177.478 177.584 0.653 0.000 1.135 49 A CA -0.245 52.025 52.037 0.388 0.000 0.804 49 A CB 0.625 19.741 19.000 0.193 0.000 1.064 49 A HN 1.235 nan 8.150 nan 0.000 0.499 50 F N 2.737 122.928 119.950 0.401 0.000 3.228 50 F HA 0.454 4.981 4.527 0.001 0.000 0.385 50 F C -0.295 175.668 175.800 0.272 0.000 1.247 50 F CA -0.207 58.018 58.000 0.375 0.000 1.211 50 F CB 1.005 40.185 39.000 0.299 0.000 1.719 50 F HN 0.669 nan 8.300 nan 0.000 0.630 51 R N 6.353 126.802 120.500 -0.085 0.000 2.575 51 R HA 0.769 5.110 4.340 0.001 0.000 0.293 51 R C -1.744 174.492 176.300 -0.107 0.000 0.983 51 R CA -0.549 55.545 56.100 -0.010 0.000 0.887 51 R CB 1.526 31.840 30.300 0.023 0.000 1.184 51 R HN 0.625 nan 8.270 nan 0.000 0.445 52 I N 3.187 123.759 120.570 0.004 0.000 2.474 52 I HA 0.424 4.595 4.170 0.001 0.000 0.294 52 I C -0.101 176.036 176.117 0.033 0.000 1.005 52 I CA -0.750 60.544 61.300 -0.010 0.000 1.113 52 I CB 2.328 40.347 38.000 0.032 0.000 1.289 52 I HN 0.741 nan 8.210 nan 0.000 0.436 53 T N 1.167 115.725 114.554 0.008 0.000 2.883 53 T HA 0.534 4.885 4.350 0.001 0.000 0.296 53 T C -1.128 173.572 174.700 0.000 0.000 1.117 53 T CA -0.795 61.311 62.100 0.010 0.000 1.006 53 T CB 1.881 70.749 68.868 0.001 0.000 1.191 53 T HN 0.664 nan 8.240 nan 0.000 0.508 54 C N 2.293 121.590 119.300 -0.005 0.000 2.547 54 C HA 0.598 5.058 4.460 0.001 0.000 0.327 54 C C -0.634 174.342 174.990 -0.023 0.000 1.076 54 C CA -0.171 58.835 59.018 -0.021 0.000 1.390 54 C CB -1.566 26.156 27.740 -0.030 0.000 1.918 54 C HN 1.097 nan 8.230 nan 0.000 0.438 55 D N 3.834 124.220 120.400 -0.023 0.000 2.835 55 D HA -0.100 4.541 4.640 0.001 0.000 0.230 55 D C 1.130 177.421 176.300 -0.015 0.000 1.130 55 D CA 2.397 56.384 54.000 -0.021 0.000 0.738 55 D CB -1.191 39.593 40.800 -0.027 0.000 1.090 55 D HN 1.616 nan 8.370 nan 0.000 0.433 56 G N -2.452 106.341 108.800 -0.012 0.000 2.267 56 G HA2 -0.340 3.621 3.960 0.001 0.000 0.257 56 G HA3 -0.340 3.621 3.960 0.001 0.000 0.257 56 G C 0.472 175.367 174.900 -0.007 0.000 0.998 56 G CA 0.173 45.268 45.100 -0.009 0.000 0.620 56 G HN 0.778 nan 8.290 nan 0.000 0.529 57 V N 2.171 122.081 119.914 -0.008 0.000 2.530 57 V HA 0.397 4.518 4.120 0.001 0.000 0.282 57 V C 0.890 176.986 176.094 0.003 0.000 1.048 57 V CA 0.017 62.314 62.300 -0.005 0.000 0.997 57 V CB 1.650 33.469 31.823 -0.007 0.000 0.987 57 V HN 0.538 nan 8.190 nan 0.000 0.477 58 Q N 4.175 123.977 119.800 0.004 0.000 2.297 58 Q HA 0.260 4.601 4.340 0.001 0.000 0.267 58 Q C 0.575 176.594 176.000 0.030 0.000 1.006 58 Q CA -0.032 55.779 55.803 0.014 0.000 0.896 58 Q CB 0.653 29.389 28.738 -0.003 0.000 1.186 58 Q HN 0.872 nan 8.270 nan 0.000 0.392 59 I N 1.214 121.828 120.570 0.074 0.000 4.240 59 I HA 0.462 4.633 4.170 0.001 0.000 0.331 59 I C -0.526 175.736 176.117 0.241 0.000 1.381 59 I CA -0.591 60.780 61.300 0.118 0.000 1.136 59 I CB 0.643 38.712 38.000 0.115 0.000 1.137 59 I HN 0.504 nan 8.210 nan 0.000 0.411 60 W N 2.553 123.854 121.300 0.001 0.000 3.953 60 W HA 0.427 5.088 4.660 0.002 0.000 0.286 60 W C -2.254 174.276 176.519 0.018 0.000 1.256 60 W CA -0.356 57.001 57.345 0.020 0.000 1.244 60 W CB 1.769 31.262 29.460 0.055 0.000 1.262 60 W HN -0.025 nan 8.180 nan 0.000 0.522 61 E N 5.895 125.865 120.200 -0.384 0.000 2.334 61 E HA 0.195 4.546 4.350 0.001 0.000 0.280 61 E C 0.960 177.403 176.600 -0.262 0.000 0.899 61 E CA -0.301 56.017 56.400 -0.136 0.000 0.813 61 E CB 1.677 31.316 29.700 -0.101 0.000 1.318 61 E HN 0.695 nan 8.360 nan 0.000 0.399 62 R N 2.751 123.267 120.500 0.028 0.000 2.307 62 R HA -0.306 4.035 4.340 0.001 0.000 0.224 62 R C 1.453 177.656 176.300 -0.162 0.000 1.106 62 R CA 2.844 58.918 56.100 -0.044 0.000 0.840 62 R CB -0.251 30.083 30.300 0.057 0.000 0.952 62 R HN 0.541 nan 8.270 nan 0.000 0.401 63 K N -0.708 119.639 120.400 -0.089 0.000 1.991 63 K HA -0.145 4.176 4.320 0.001 0.000 0.212 63 K C 2.215 178.721 176.600 -0.157 0.000 1.049 63 K CA 1.643 57.876 56.287 -0.090 0.000 0.932 63 K CB -0.366 32.111 32.500 -0.038 0.000 0.717 63 K HN 0.368 nan 8.250 nan 0.000 0.441 64 A N 2.071 124.779 122.820 -0.187 0.000 1.948 64 A HA -0.211 4.110 4.320 0.001 0.000 0.220 64 A C 1.470 178.854 177.584 -0.333 0.000 1.177 64 A CA 2.080 53.983 52.037 -0.222 0.000 0.636 64 A CB -0.349 18.526 19.000 -0.209 0.000 0.815 64 A HN 0.292 nan 8.150 nan 0.000 0.449 65 D N -1.605 118.454 120.400 -0.568 0.000 2.349 65 D HA 0.281 4.921 4.640 0.001 0.000 0.214 65 D C 1.062 177.057 176.300 -0.509 0.000 1.063 65 D CA 0.842 54.353 54.000 -0.816 0.000 0.847 65 D CB 0.096 39.715 40.800 -1.968 0.000 0.933 65 D HN 0.606 nan 8.370 nan 0.000 0.513 66 G N 0.793 109.419 108.800 -0.290 0.000 2.225 66 G HA2 -0.070 3.891 3.960 0.001 0.000 0.264 66 G HA3 -0.070 3.891 3.960 0.001 0.000 0.264 66 G C 0.752 175.628 174.900 -0.041 0.000 1.060 66 G CA 0.384 45.412 45.100 -0.120 0.000 0.833 66 G HN 0.764 nan 8.290 nan 0.000 0.498 67 G N -1.529 107.214 108.800 -0.094 0.000 2.204 67 G HA2 0.397 4.357 3.960 0.001 0.000 0.153 67 G HA3 0.397 4.357 3.960 0.001 0.000 0.153 67 G C -0.586 174.089 174.900 -0.376 0.000 1.295 67 G CA -0.144 44.804 45.100 -0.253 0.000 1.257 67 G HN 1.075 nan 8.290 nan 0.000 0.495 68 F N 3.186 123.235 119.950 0.166 0.000 2.520 68 F HA 0.642 5.170 4.527 0.001 0.000 0.322 68 F C -1.586 173.946 175.800 -0.447 0.000 1.103 68 F CA -1.683 56.198 58.000 -0.198 0.000 0.926 68 F CB 2.083 40.836 39.000 -0.412 0.000 1.154 68 F HN 0.329 nan 8.300 nan 0.000 0.453 69 P HA 0.109 nan 4.420 nan 0.000 0.272 69 P C -0.858 176.213 177.300 -0.382 0.000 1.230 69 P CA -0.235 62.173 63.100 -1.154 0.000 0.788 69 P CB 1.045 31.850 31.700 -1.492 0.000 0.949 70 E N -0.002 120.064 120.200 -0.224 0.000 2.319 70 E HA 0.319 4.670 4.350 0.001 0.000 0.268 70 E C 1.260 177.801 176.600 -0.100 0.000 1.050 70 E CA -0.625 55.748 56.400 -0.045 0.000 0.878 70 E CB 0.955 30.657 29.700 0.003 0.000 1.066 70 E HN 0.425 nan 8.360 nan 0.000 0.406 71 A N 3.308 126.113 122.820 -0.025 0.000 1.902 71 A HA -0.255 4.066 4.320 0.001 0.000 0.217 71 A C 1.909 179.438 177.584 -0.092 0.000 1.181 71 A CA 2.003 53.967 52.037 -0.122 0.000 0.623 71 A CB -0.508 18.494 19.000 0.004 0.000 0.818 71 A HN 0.709 nan 8.150 nan 0.000 0.443 72 K N -0.487 119.892 120.400 -0.034 0.000 2.148 72 K HA -0.034 4.287 4.320 0.001 0.000 0.204 72 K C 1.600 178.195 176.600 -0.008 0.000 1.050 72 K CA 1.532 57.807 56.287 -0.021 0.000 0.942 72 K CB -0.599 31.902 32.500 0.001 0.000 0.724 72 K HN 0.201 nan 8.250 nan 0.000 0.446 73 V N 1.827 121.735 119.914 -0.009 0.000 2.270 73 V HA -0.228 3.893 4.120 0.001 0.000 0.245 73 V C 2.382 178.490 176.094 0.024 0.000 1.043 73 V CA 1.470 63.785 62.300 0.026 0.000 1.014 73 V CB -0.574 31.276 31.823 0.045 0.000 0.645 73 V HN 0.255 nan 8.190 nan 0.000 0.447 74 L N 0.156 121.347 121.223 -0.054 0.000 2.042 74 L HA -0.203 4.137 4.340 0.001 0.000 0.210 74 L C 2.434 179.330 176.870 0.042 0.000 1.076 74 L CA 2.016 56.833 54.840 -0.039 0.000 0.749 74 L CB -0.661 41.302 42.059 -0.160 0.000 0.893 74 L HN 0.235 nan 8.230 nan 0.000 0.432 75 K N -1.230 119.185 120.400 0.026 0.000 2.057 75 K HA -0.241 4.080 4.320 0.001 0.000 0.207 75 K C 2.184 178.913 176.600 0.215 0.000 1.049 75 K CA 1.602 57.960 56.287 0.119 0.000 0.931 75 K CB -0.221 32.244 32.500 -0.058 0.000 0.714 75 K HN 0.266 nan 8.250 nan 0.000 0.440 76 Q N 1.207 121.078 119.800 0.118 0.000 2.123 76 Q HA -0.054 4.287 4.340 0.001 0.000 0.199 76 Q C 1.797 177.860 176.000 0.104 0.000 0.966 76 Q CA 1.470 57.342 55.803 0.115 0.000 0.845 76 Q CB 0.044 28.827 28.738 0.075 0.000 0.907 76 Q HN 0.141 nan 8.270 nan 0.000 0.439 77 R N -1.034 119.525 120.500 0.098 0.000 2.120 77 R HA -0.060 4.281 4.340 0.001 0.000 0.234 77 R C 2.111 178.445 176.300 0.057 0.000 1.123 77 R CA 1.327 57.478 56.100 0.085 0.000 0.975 77 R CB -0.150 30.220 30.300 0.117 0.000 0.866 77 R HN 0.149 nan 8.270 nan 0.000 0.446 78 V N 0.202 120.158 119.914 0.069 0.000 2.548 78 V HA -0.165 3.955 4.120 0.001 0.000 0.249 78 V C 2.221 178.247 176.094 -0.114 0.000 1.055 78 V CA 1.393 63.682 62.300 -0.018 0.000 1.065 78 V CB -0.377 31.459 31.823 0.022 0.000 0.681 78 V HN 0.195 nan 8.190 nan 0.000 0.462 79 R N 0.641 121.145 120.500 0.008 0.000 2.070 79 R HA -0.153 4.188 4.340 0.001 0.000 0.233 79 R C 2.020 178.304 176.300 -0.027 0.000 1.137 79 R CA 1.976 58.077 56.100 0.001 0.000 0.945 79 R CB -0.503 29.889 30.300 0.153 0.000 0.845 79 R HN 0.475 nan 8.270 nan 0.000 0.430 80 D N -0.312 120.092 120.400 0.007 0.000 2.123 80 D HA -0.186 4.455 4.640 0.001 0.000 0.196 80 D C 1.816 178.104 176.300 -0.021 0.000 0.992 80 D CA 1.173 55.174 54.000 0.001 0.000 0.833 80 D CB -0.246 40.565 40.800 0.018 0.000 0.954 80 D HN 0.202 nan 8.370 nan 0.000 0.455 81 Q N 0.553 120.334 119.800 -0.033 0.000 2.020 81 Q HA -0.048 4.293 4.340 0.001 0.000 0.202 81 Q C 2.162 178.121 176.000 -0.069 0.000 0.982 81 Q CA 1.049 56.826 55.803 -0.044 0.000 0.838 81 Q CB -0.420 28.291 28.738 -0.045 0.000 0.899 81 Q HN 0.313 nan 8.270 nan 0.000 0.423 82 I N -0.109 120.391 120.570 -0.115 0.000 2.399 82 I HA -0.176 3.994 4.170 0.001 0.000 0.254 82 I C 0.083 176.149 176.117 -0.085 0.000 1.146 82 I CA 1.119 62.339 61.300 -0.134 0.000 1.412 82 I CB -0.005 37.856 38.000 -0.233 0.000 1.076 82 I HN 0.286 nan 8.210 nan 0.000 0.432 83 D N -0.877 119.486 120.400 -0.061 0.000 2.282 83 D HA 0.090 4.731 4.640 0.001 0.000 0.143 83 D C -2.556 173.731 176.300 -0.022 0.000 0.884 83 D CA -0.690 53.289 54.000 -0.036 0.000 1.095 83 D CB 0.947 41.726 40.800 -0.034 0.000 4.471 83 D HN -0.219 nan 8.370 nan 0.000 0.548 84 P HA 0.000 nan 4.420 nan 0.000 0.216 84 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 84 P CB 0.000 31.698 31.700 -0.003 0.000 0.726