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 3lmf_1_A DATA FIRST_RESID 7 DATA SEQUENCE TDQNLQACID ACNHCYRTCL RXAXNHCLEA GGKHVEADHL RLXXNCAEIC DATA SEQUENCE QTSLNFXLSG SRFSPKVCGV CAEICDACAK SCEQLDGXEE CVQTCRQCAE DATA SEQUENCE HCRKXAALE 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.711 174.700 0.018 0.000 1.109 7 T CA 0.000 62.110 62.100 0.017 0.000 1.349 7 T CB 0.000 68.875 68.868 0.011 0.000 0.612 8 D N 1.264 121.673 120.400 0.014 0.000 2.123 8 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 8 D C 1.787 178.096 176.300 0.015 0.000 0.992 8 D CA 1.406 55.413 54.000 0.012 0.000 0.833 8 D CB 0.229 41.034 40.800 0.009 0.000 0.954 8 D HN 0.303 nan 8.370 nan 0.000 0.455 9 Q N 0.328 120.139 119.800 0.018 0.000 2.049 9 Q HA -0.056 4.284 4.340 -0.000 0.000 0.198 9 Q C 2.019 178.038 176.000 0.031 0.000 0.971 9 Q CA 0.714 56.529 55.803 0.021 0.000 0.833 9 Q CB -0.614 28.138 28.738 0.023 0.000 0.896 9 Q HN 0.410 nan 8.270 nan 0.000 0.434 10 N N 1.128 119.853 118.700 0.042 0.000 2.104 10 N HA -0.136 4.604 4.740 -0.000 0.000 0.190 10 N C 1.999 177.543 175.510 0.056 0.000 1.024 10 N CA 0.704 53.794 53.050 0.066 0.000 0.853 10 N CB -0.405 38.119 38.487 0.061 0.000 1.008 10 N HN 0.175 nan 8.380 nan 0.000 0.424 11 L N 0.960 122.205 121.223 0.037 0.000 2.017 11 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 11 L C 2.481 179.361 176.870 0.015 0.000 1.073 11 L CA 1.451 56.309 54.840 0.030 0.000 0.745 11 L CB -0.143 41.931 42.059 0.026 0.000 0.894 11 L HN 0.090 nan 8.230 nan 0.000 0.432 12 Q N -0.433 119.372 119.800 0.007 0.000 2.167 12 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 12 Q C 2.000 177.977 176.000 -0.039 0.000 0.970 12 Q CA 1.758 57.557 55.803 -0.007 0.000 0.855 12 Q CB -0.194 28.542 28.738 -0.003 0.000 0.911 12 Q HN 0.584 nan 8.270 nan 0.000 0.438 13 A N -0.917 121.874 122.820 -0.048 0.000 1.930 13 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 13 A C 2.373 179.761 177.584 -0.328 0.000 1.175 13 A CA 1.369 53.316 52.037 -0.151 0.000 0.627 13 A CB -1.158 17.818 19.000 -0.040 0.000 0.815 13 A HN 0.579 nan 8.150 nan 0.000 0.443 14 C N -0.820 118.390 119.300 -0.150 0.000 2.464 14 C HA 0.122 4.581 4.460 -0.000 0.000 0.278 14 C C 2.503 177.459 174.990 -0.058 0.000 1.375 14 C CA 0.649 59.606 59.018 -0.102 0.000 1.761 14 C CB -1.368 26.406 27.740 0.057 0.000 1.944 14 C HN 0.588 nan 8.230 nan 0.000 0.509 15 I N 0.953 121.504 120.570 -0.032 0.000 2.202 15 I HA -0.151 4.019 4.170 -0.000 0.000 0.242 15 I C 2.140 178.259 176.117 0.004 0.000 1.091 15 I CA 1.797 63.099 61.300 0.004 0.000 1.368 15 I CB -0.481 37.527 38.000 0.014 0.000 1.058 15 I HN 0.327 nan 8.210 nan 0.000 0.410 16 D N 0.947 121.327 120.400 -0.034 0.000 2.178 16 D HA -0.124 4.516 4.640 -0.000 0.000 0.202 16 D C 2.185 178.484 176.300 -0.002 0.000 0.974 16 D CA 1.398 55.388 54.000 -0.018 0.000 0.841 16 D CB -0.111 40.657 40.800 -0.053 0.000 0.953 16 D HN 0.351 nan 8.370 nan 0.000 0.478 17 A N 0.414 123.184 122.820 -0.083 0.000 1.873 17 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 17 A C 2.548 180.182 177.584 0.084 0.000 1.186 17 A CA 1.151 53.170 52.037 -0.030 0.000 0.616 17 A CB -0.934 17.963 19.000 -0.172 0.000 0.823 17 A HN 0.328 nan 8.150 nan 0.000 0.442 18 C N -0.653 118.687 119.300 0.067 0.000 2.429 18 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 18 C C 2.723 177.813 174.990 0.167 0.000 1.262 18 C CA 1.387 60.466 59.018 0.103 0.000 1.733 18 C CB -1.514 26.270 27.740 0.073 0.000 2.010 18 C HN 0.802 nan 8.230 nan 0.000 0.483 19 N N 0.173 118.974 118.700 0.169 0.000 2.120 19 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 19 N C 1.611 177.232 175.510 0.185 0.000 1.024 19 N CA 1.981 55.178 53.050 0.245 0.000 0.852 19 N CB -0.468 38.122 38.487 0.171 0.000 1.003 19 N HN 0.686 nan 8.380 nan 0.000 0.424 20 H N -0.837 118.264 119.070 0.051 0.000 2.326 20 H HA -0.021 4.535 4.556 0.000 0.000 0.301 20 H C 2.297 177.632 175.328 0.011 0.000 1.081 20 H CA 1.975 58.028 56.048 0.008 0.000 1.334 20 H CB -0.904 28.860 29.762 0.004 0.000 1.385 20 H HN 0.400 nan 8.280 nan 0.000 0.504 21 C N 0.561 119.886 119.300 0.041 0.000 2.440 21 C HA -0.122 4.338 4.460 -0.000 0.000 0.278 21 C C 2.676 177.676 174.990 0.018 0.000 1.295 21 C CA 1.038 60.058 59.018 0.002 0.000 1.738 21 C CB -1.684 26.109 27.740 0.089 0.000 1.987 21 C HN 0.790 nan 8.230 nan 0.000 0.492 22 Y N 2.019 122.299 120.300 -0.034 0.000 2.163 22 Y HA -0.049 4.501 4.550 0.000 0.000 0.288 22 Y C 2.461 178.331 175.900 -0.050 0.000 1.136 22 Y CA 1.871 59.953 58.100 -0.029 0.000 1.147 22 Y CB -0.932 37.523 38.460 -0.007 0.000 0.987 22 Y HN 0.220 nan 8.280 nan 0.000 0.509 23 R N -0.144 119.980 120.500 -0.627 0.000 2.081 23 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 23 R C 2.220 178.309 176.300 -0.352 0.000 1.131 23 R CA 2.135 57.844 56.100 -0.651 0.000 0.960 23 R CB -0.699 29.318 30.300 -0.472 0.000 0.856 23 R HN 0.370 nan 8.270 nan 0.000 0.436 24 T N 0.264 114.630 114.554 -0.314 0.000 2.708 24 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 24 T C 2.088 176.722 174.700 -0.110 0.000 1.037 24 T CA 1.369 63.335 62.100 -0.225 0.000 1.146 24 T CB -0.343 68.357 68.868 -0.280 0.000 0.865 24 T HN 0.358 nan 8.240 nan 0.000 0.435 25 C N 0.883 120.138 119.300 -0.075 0.000 2.432 25 C HA 0.083 4.543 4.460 -0.000 0.000 0.277 25 C C 2.680 177.657 174.990 -0.021 0.000 1.249 25 C CA 0.150 59.155 59.018 -0.021 0.000 1.725 25 C CB -1.341 26.406 27.740 0.011 0.000 2.028 25 C HN 0.511 nan 8.230 nan 0.000 0.477 26 L N 0.465 121.668 121.223 -0.033 0.000 2.017 26 L HA -0.088 4.251 4.340 -0.000 0.000 0.208 26 L C 1.962 178.810 176.870 -0.037 0.000 1.073 26 L CA 1.229 56.057 54.840 -0.020 0.000 0.745 26 L CB -0.478 41.569 42.059 -0.020 0.000 0.894 26 L HN 0.421 nan 8.230 nan 0.000 0.432 32 H N 1.567 120.607 119.070 -0.050 0.000 2.255 32 H HA -0.144 4.412 4.556 0.001 0.000 0.290 32 H C 1.692 176.928 175.328 -0.154 0.000 1.087 32 H CA 2.664 58.655 56.048 -0.095 0.000 1.213 32 H CB 0.072 29.786 29.762 -0.080 0.000 1.349 32 H HN 0.366 nan 8.280 nan 0.000 0.487 33 C N 0.756 119.953 119.300 -0.172 0.000 2.413 33 C HA -0.144 4.315 4.460 -0.000 0.000 0.276 33 C C 3.059 178.010 174.990 -0.065 0.000 1.248 33 C CA 0.788 59.699 59.018 -0.177 0.000 1.742 33 C CB -1.072 26.728 27.740 0.100 0.000 2.017 33 C HN 0.535 nan 8.230 nan 0.000 0.481 34 L N 0.364 121.577 121.223 -0.016 0.000 2.141 34 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 34 L C 2.401 179.265 176.870 -0.010 0.000 1.094 34 L CA 1.536 56.376 54.840 0.001 0.000 0.763 34 L CB -0.615 41.448 42.059 0.007 0.000 0.908 34 L HN 0.472 nan 8.230 nan 0.000 0.437 35 E N -0.406 119.783 120.200 -0.019 0.000 2.481 35 E HA -0.018 4.332 4.350 -0.000 0.000 0.195 35 E C 1.918 178.501 176.600 -0.029 0.000 1.047 35 E CA 0.591 56.984 56.400 -0.011 0.000 0.867 35 E CB 0.157 29.862 29.700 0.008 0.000 0.858 35 E HN 0.442 nan 8.360 nan 0.000 0.513 36 A N 0.957 123.721 122.820 -0.093 0.000 2.063 36 A HA 0.388 4.708 4.320 -0.000 0.000 0.211 36 A C 1.412 178.984 177.584 -0.020 0.000 1.177 36 A CA 0.678 52.645 52.037 -0.117 0.000 0.759 36 A CB -0.284 18.451 19.000 -0.441 0.000 0.857 36 A HN 0.274 nan 8.150 nan 0.000 0.468 37 G N -1.269 107.534 108.800 0.005 0.000 2.598 37 G HA2 0.194 4.154 3.960 -0.000 0.000 0.269 37 G HA3 0.194 4.154 3.960 -0.000 0.000 0.269 37 G C 1.376 176.322 174.900 0.077 0.000 1.289 37 G CA 0.730 45.855 45.100 0.042 0.000 0.926 37 G HN 2.237 nan 8.290 nan 0.000 0.567 38 G N -0.965 107.865 108.800 0.050 0.000 2.591 38 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.298 38 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.298 38 G C 1.123 176.036 174.900 0.021 0.000 1.195 38 G CA 1.511 46.633 45.100 0.036 0.000 0.989 38 G HN 1.549 nan 8.290 nan 0.000 0.551 39 K N 0.109 120.496 120.400 -0.022 0.000 2.288 39 K HA 0.044 4.363 4.320 -0.000 0.000 0.201 39 K C 2.027 178.541 176.600 -0.144 0.000 1.048 39 K CA 0.947 57.174 56.287 -0.101 0.000 0.956 39 K CB -0.153 32.239 32.500 -0.180 0.000 0.746 39 K HN 0.570 nan 8.250 nan 0.000 0.461 40 H N -0.229 118.787 119.070 -0.089 0.000 2.491 40 H HA -0.027 4.529 4.556 -0.000 0.000 0.290 40 H C 1.074 176.472 175.328 0.117 0.000 1.050 40 H CA 1.060 57.072 56.048 -0.060 0.000 1.309 40 H CB 0.485 30.180 29.762 -0.112 0.000 1.392 40 H HN -0.058 nan 8.280 nan 0.000 0.554 41 V N 0.914 120.928 119.914 0.166 0.000 3.214 41 V HA 0.029 4.149 4.120 -0.000 0.000 0.330 41 V C 0.718 176.866 176.094 0.090 0.000 1.403 41 V CA -0.244 62.130 62.300 0.124 0.000 1.143 41 V CB 0.614 32.481 31.823 0.074 0.000 1.098 41 V HN 0.174 nan 8.190 nan 0.000 0.463 42 E N 1.375 121.632 120.200 0.095 0.000 2.384 42 E HA 0.204 4.553 4.350 -0.000 0.000 0.266 42 E C 1.412 178.054 176.600 0.071 0.000 1.012 42 E CA 0.662 57.099 56.400 0.062 0.000 0.901 42 E CB 1.769 31.491 29.700 0.037 0.000 0.967 42 E HN 0.290 nan 8.360 nan 0.000 0.435 43 A N 5.961 128.805 122.820 0.039 0.000 1.882 43 A HA -0.300 4.020 4.320 -0.000 0.000 0.220 43 A C 1.593 179.192 177.584 0.025 0.000 1.253 43 A CA 2.341 54.393 52.037 0.025 0.000 0.664 43 A CB -0.563 18.446 19.000 0.015 0.000 0.838 43 A HN 0.793 nan 8.150 nan 0.000 0.460 44 D N -1.928 118.492 120.400 0.033 0.000 2.123 44 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 44 D C 1.753 178.081 176.300 0.048 0.000 0.992 44 D CA 1.908 55.927 54.000 0.032 0.000 0.833 44 D CB -0.551 40.268 40.800 0.032 0.000 0.954 44 D HN 0.804 nan 8.370 nan 0.000 0.455 45 H N 0.549 119.609 119.070 -0.016 0.000 2.299 45 H HA -0.069 4.487 4.556 -0.000 0.000 0.302 45 H C 2.051 177.375 175.328 -0.005 0.000 1.078 45 H CA 1.108 57.146 56.048 -0.018 0.000 1.323 45 H CB -0.502 29.238 29.762 -0.035 0.000 1.381 45 H HN -0.005 nan 8.280 nan 0.000 0.498 46 L N 0.722 121.833 121.223 -0.187 0.000 2.017 46 L HA -0.102 4.237 4.340 -0.000 0.000 0.208 46 L C 2.523 179.300 176.870 -0.154 0.000 1.073 46 L CA 1.597 56.304 54.840 -0.222 0.000 0.745 46 L CB -0.572 41.452 42.059 -0.059 0.000 0.894 46 L HN 0.229 nan 8.230 nan 0.000 0.432 47 R N -1.071 119.379 120.500 -0.082 0.000 2.096 47 R HA -0.154 4.186 4.340 -0.000 0.000 0.240 47 R C 1.024 177.284 176.300 -0.067 0.000 1.139 47 R CA 0.911 56.978 56.100 -0.055 0.000 0.952 47 R CB -0.854 29.429 30.300 -0.029 0.000 0.854 47 R HN 0.195 nan 8.270 nan 0.000 0.436 52 C N 2.118 121.413 119.300 -0.007 0.000 2.413 52 C HA 0.084 4.544 4.460 -0.000 0.000 0.276 52 C C 2.877 177.887 174.990 0.034 0.000 1.236 52 C CA 1.863 60.886 59.018 0.009 0.000 1.735 52 C CB -1.072 26.674 27.740 0.011 0.000 2.031 52 C HN 0.551 nan 8.230 nan 0.000 0.474 53 A N -0.155 122.697 122.820 0.054 0.000 1.902 53 A HA -0.186 4.133 4.320 -0.000 0.000 0.217 53 A C 1.999 179.626 177.584 0.071 0.000 1.181 53 A CA 2.210 54.329 52.037 0.137 0.000 0.623 53 A CB -0.795 18.303 19.000 0.163 0.000 0.818 53 A HN 0.729 nan 8.150 nan 0.000 0.443 54 E N -0.117 120.091 120.200 0.013 0.000 2.017 54 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 54 E C 1.700 178.259 176.600 -0.068 0.000 0.997 54 E CA 1.514 57.890 56.400 -0.040 0.000 0.804 54 E CB -0.422 29.262 29.700 -0.027 0.000 0.757 54 E HN 0.414 nan 8.360 nan 0.000 0.448 55 I N 0.163 120.705 120.570 -0.047 0.000 2.208 55 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 55 I C 2.039 178.120 176.117 -0.059 0.000 1.097 55 I CA 1.147 62.410 61.300 -0.061 0.000 1.363 55 I CB -0.486 37.486 38.000 -0.047 0.000 1.051 55 I HN 0.326 nan 8.210 nan 0.000 0.413 56 C N -0.285 118.999 119.300 -0.027 0.000 2.425 56 C HA -0.170 4.290 4.460 -0.000 0.000 0.277 56 C C 2.727 177.671 174.990 -0.077 0.000 1.280 56 C CA 1.175 60.191 59.018 -0.003 0.000 1.744 56 C CB -1.184 26.607 27.740 0.084 0.000 1.989 56 C HN 0.602 nan 8.230 nan 0.000 0.491 57 Q N 0.251 119.917 119.800 -0.224 0.000 2.167 57 Q HA -0.165 4.174 4.340 -0.000 0.000 0.202 57 Q C 2.034 177.923 176.000 -0.185 0.000 0.970 57 Q CA 1.842 57.386 55.803 -0.433 0.000 0.855 57 Q CB -0.045 28.273 28.738 -0.700 0.000 0.911 57 Q HN 0.651 nan 8.270 nan 0.000 0.438 58 T N -0.240 114.248 114.554 -0.111 0.000 2.737 58 T HA -0.082 4.268 4.350 -0.000 0.000 0.265 58 T C 1.973 176.685 174.700 0.019 0.000 1.038 58 T CA 1.292 63.376 62.100 -0.027 0.000 1.144 58 T CB -0.193 68.619 68.868 -0.094 0.000 0.866 58 T HN 0.222 nan 8.240 nan 0.000 0.434 59 S N 1.544 117.215 115.700 -0.048 0.000 2.359 59 S HA -0.075 4.395 4.470 -0.000 0.000 0.224 59 S C 1.965 176.613 174.600 0.079 0.000 1.035 59 S CA 0.861 59.057 58.200 -0.007 0.000 1.018 59 S CB -0.568 62.621 63.200 -0.017 0.000 0.876 59 S HN 0.288 nan 8.310 nan 0.000 0.448 60 L N 2.806 124.054 121.223 0.041 0.000 2.012 60 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 60 L C 1.650 178.565 176.870 0.075 0.000 1.073 60 L CA 1.838 56.707 54.840 0.049 0.000 0.748 60 L CB -0.980 41.088 42.059 0.015 0.000 0.891 60 L HN 0.133 nan 8.230 nan 0.000 0.431 61 N N -0.999 117.751 118.700 0.084 0.000 2.120 61 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 61 N C 0.714 176.309 175.510 0.142 0.000 1.024 61 N CA 0.716 53.824 53.050 0.096 0.000 0.852 61 N CB -0.451 38.089 38.487 0.088 0.000 1.003 61 N HN 0.221 nan 8.380 nan 0.000 0.424 65 S N 0.544 116.233 115.700 -0.018 0.000 2.603 65 S HA 0.195 4.665 4.470 -0.000 0.000 0.220 65 S C 1.388 175.960 174.600 -0.047 0.000 0.967 65 S CA 0.787 58.954 58.200 -0.054 0.000 0.920 65 S CB 0.284 63.410 63.200 -0.124 0.000 0.773 65 S HN 0.709 nan 8.310 nan 0.000 0.529 66 G N 1.114 109.904 108.800 -0.016 0.000 2.198 66 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.257 66 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.257 66 G C 0.008 174.902 174.900 -0.009 0.000 1.042 66 G CA 0.357 45.453 45.100 -0.006 0.000 0.791 66 G HN 0.936 nan 8.290 nan 0.000 0.502 67 S N -0.531 115.167 115.700 -0.004 0.000 2.572 67 S HA 0.394 4.864 4.470 -0.000 0.000 0.279 67 S C 1.865 176.506 174.600 0.067 0.000 1.341 67 S CA 0.442 58.657 58.200 0.025 0.000 1.043 67 S CB 0.375 63.578 63.200 0.005 0.000 0.887 67 S HN 0.741 nan 8.310 nan 0.000 0.516 68 R N 2.540 123.044 120.500 0.007 0.000 2.310 68 R HA 0.122 4.461 4.340 -0.000 0.000 0.202 68 R C 0.324 176.471 176.300 -0.254 0.000 0.933 68 R CA 0.669 56.676 56.100 -0.154 0.000 1.054 68 R CB -0.317 29.816 30.300 -0.278 0.000 0.985 68 R HN 0.608 nan 8.270 nan 0.000 0.489 69 F N 0.973 121.020 119.950 0.162 0.000 2.664 69 F HA 0.295 4.821 4.527 -0.000 0.000 0.303 69 F C 1.795 177.716 175.800 0.201 0.000 1.092 69 F CA -0.137 57.982 58.000 0.197 0.000 1.305 69 F CB 0.673 39.844 39.000 0.285 0.000 1.054 69 F HN -0.049 nan 8.300 nan 0.000 0.565 70 S N 1.252 117.152 115.700 0.333 0.000 2.365 70 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 70 S C -0.477 174.186 174.600 0.105 0.000 1.039 70 S CA 1.590 59.927 58.200 0.228 0.000 1.033 70 S CB -1.102 62.207 63.200 0.181 0.000 0.887 70 S HN 0.238 nan 8.310 nan 0.000 0.447 71 P HA -0.144 nan 4.420 nan 0.000 0.215 71 P C 1.427 178.752 177.300 0.042 0.000 1.157 71 P CA 1.249 64.377 63.100 0.047 0.000 0.874 71 P CB 0.036 31.753 31.700 0.028 0.000 0.790 72 K N -0.233 120.209 120.400 0.070 0.000 2.002 72 K HA -0.111 4.209 4.320 -0.000 0.000 0.209 72 K C 1.883 178.478 176.600 -0.009 0.000 1.048 72 K CA 1.427 57.749 56.287 0.058 0.000 0.930 72 K CB -1.244 31.340 32.500 0.140 0.000 0.714 72 K HN -0.138 nan 8.250 nan 0.000 0.438 73 V N 0.086 119.963 119.914 -0.063 0.000 2.332 73 V HA -0.335 3.784 4.120 -0.000 0.000 0.248 73 V C 2.440 178.471 176.094 -0.106 0.000 1.055 73 V CA 1.922 64.110 62.300 -0.187 0.000 1.038 73 V CB -0.530 31.025 31.823 -0.446 0.000 0.651 73 V HN 0.476 nan 8.190 nan 0.000 0.450 74 C N 0.650 119.922 119.300 -0.046 0.000 2.425 74 C HA -0.049 4.411 4.460 -0.000 0.000 0.277 74 C C 2.916 177.902 174.990 -0.006 0.000 1.280 74 C CA 0.724 59.735 59.018 -0.011 0.000 1.744 74 C CB -1.673 26.080 27.740 0.022 0.000 1.989 74 C HN 0.696 nan 8.230 nan 0.000 0.491 75 G N 0.198 108.995 108.800 -0.005 0.000 2.442 75 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.219 75 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.219 75 G C 1.649 176.543 174.900 -0.010 0.000 1.141 75 G CA 1.347 46.446 45.100 -0.001 0.000 0.763 75 G HN 0.413 nan 8.290 nan 0.000 0.554 76 V N -0.034 119.864 119.914 -0.026 0.000 2.453 76 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 76 V C 2.897 178.974 176.094 -0.028 0.000 1.048 76 V CA 1.490 63.771 62.300 -0.032 0.000 1.049 76 V CB -0.393 31.398 31.823 -0.053 0.000 0.672 76 V HN 0.567 nan 8.190 nan 0.000 0.457 77 C N 0.536 119.817 119.300 -0.032 0.000 2.429 77 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 77 C C 3.080 178.072 174.990 0.003 0.000 1.262 77 C CA 0.914 59.921 59.018 -0.018 0.000 1.733 77 C CB -1.170 26.559 27.740 -0.018 0.000 2.010 77 C HN 0.580 nan 8.230 nan 0.000 0.483 78 A N -0.317 122.508 122.820 0.009 0.000 1.902 78 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 78 A C 2.142 179.734 177.584 0.012 0.000 1.181 78 A CA 1.974 54.022 52.037 0.018 0.000 0.623 78 A CB -0.840 18.170 19.000 0.017 0.000 0.818 78 A HN 0.795 nan 8.150 nan 0.000 0.443 79 E N -0.283 119.919 120.200 0.004 0.000 2.051 79 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 79 E C 1.843 178.446 176.600 0.004 0.000 0.991 79 E CA 1.336 57.737 56.400 0.003 0.000 0.799 79 E CB -0.203 29.495 29.700 -0.003 0.000 0.748 79 E HN 0.687 nan 8.360 nan 0.000 0.449 80 I N 0.288 120.859 120.570 0.001 0.000 2.315 80 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 80 I C 2.453 178.577 176.117 0.012 0.000 1.117 80 I CA 0.414 61.715 61.300 0.002 0.000 1.404 80 I CB -0.186 37.811 38.000 -0.006 0.000 1.071 80 I HN 0.326 nan 8.210 nan 0.000 0.419 81 C N 0.541 119.852 119.300 0.019 0.000 2.429 81 C HA -0.161 4.299 4.460 -0.000 0.000 0.277 81 C C 2.491 177.500 174.990 0.031 0.000 1.262 81 C CA 0.720 59.757 59.018 0.030 0.000 1.733 81 C CB -0.919 26.845 27.740 0.041 0.000 2.010 81 C HN 0.518 nan 8.230 nan 0.000 0.483 82 D N 0.811 121.226 120.400 0.025 0.000 2.117 82 D HA -0.095 4.545 4.640 -0.000 0.000 0.197 82 D C 2.305 178.618 176.300 0.022 0.000 0.987 82 D CA 1.737 55.751 54.000 0.022 0.000 0.829 82 D CB -0.394 40.416 40.800 0.016 0.000 0.961 82 D HN 0.506 nan 8.370 nan 0.000 0.460 83 A N 0.481 123.313 122.820 0.019 0.000 1.898 83 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 83 A C 2.523 180.125 177.584 0.031 0.000 1.181 83 A CA 1.421 53.470 52.037 0.020 0.000 0.620 83 A CB -1.081 17.927 19.000 0.014 0.000 0.819 83 A HN 0.418 nan 8.150 nan 0.000 0.442 84 C N -0.635 118.684 119.300 0.031 0.000 2.425 84 C HA 0.111 4.571 4.460 -0.000 0.000 0.277 84 C C 3.144 178.171 174.990 0.061 0.000 1.280 84 C CA 1.101 60.146 59.018 0.044 0.000 1.744 84 C CB -1.336 26.421 27.740 0.029 0.000 1.989 84 C HN 0.664 nan 8.230 nan 0.000 0.491 85 A N 0.290 123.139 122.820 0.049 0.000 1.902 85 A HA -0.174 4.145 4.320 -0.000 0.000 0.217 85 A C 2.232 179.841 177.584 0.042 0.000 1.181 85 A CA 1.810 53.876 52.037 0.049 0.000 0.623 85 A CB -0.547 18.478 19.000 0.042 0.000 0.818 85 A HN 0.762 nan 8.150 nan 0.000 0.443 86 K N -0.569 119.851 120.400 0.034 0.000 2.097 86 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 86 K C 2.390 179.002 176.600 0.021 0.000 1.050 86 K CA 1.202 57.502 56.287 0.022 0.000 0.938 86 K CB -0.190 32.320 32.500 0.016 0.000 0.718 86 K HN 0.434 nan 8.250 nan 0.000 0.442 87 S N 0.575 116.303 115.700 0.047 0.000 2.368 87 S HA -0.149 4.321 4.470 -0.000 0.000 0.224 87 S C 2.013 176.625 174.600 0.019 0.000 1.029 87 S CA 1.049 59.288 58.200 0.064 0.000 0.988 87 S CB -0.261 63.044 63.200 0.175 0.000 0.838 87 S HN 0.408 nan 8.310 nan 0.000 0.462 88 C N 1.671 121.010 119.300 0.067 0.000 2.448 88 C HA 0.122 4.582 4.460 -0.000 0.000 0.280 88 C C 2.362 177.343 174.990 -0.015 0.000 1.398 88 C CA 0.170 59.211 59.018 0.038 0.000 1.774 88 C CB -1.398 26.407 27.740 0.108 0.000 1.888 88 C HN 0.662 nan 8.230 nan 0.000 0.519 89 E N 0.382 120.577 120.200 -0.009 0.000 2.204 89 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 89 E C 2.080 178.654 176.600 -0.044 0.000 0.990 89 E CA 1.010 57.402 56.400 -0.013 0.000 0.821 89 E CB -0.115 29.582 29.700 -0.005 0.000 0.750 89 E HN 0.593 nan 8.360 nan 0.000 0.477 90 Q N -0.147 119.603 119.800 -0.083 0.000 2.119 90 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 90 Q C 0.240 176.144 176.000 -0.159 0.000 0.972 90 Q CA 0.779 56.512 55.803 -0.116 0.000 0.847 90 Q CB 0.303 28.953 28.738 -0.146 0.000 0.903 90 Q HN 0.046 nan 8.270 nan 0.000 0.433 91 L N 0.960 122.046 121.223 -0.229 0.000 2.416 91 L HA 0.289 4.629 4.340 -0.000 0.000 0.262 91 L C -0.137 176.696 176.870 -0.062 0.000 1.093 91 L CA -0.497 54.172 54.840 -0.285 0.000 0.801 91 L CB 0.463 42.118 42.059 -0.674 0.000 1.191 91 L HN 0.235 nan 8.230 nan 0.000 0.459 92 D N -1.121 119.311 120.400 0.052 0.000 2.217 92 D HA 0.628 5.268 4.640 -0.000 0.000 0.248 92 D C 0.347 176.816 176.300 0.281 0.000 1.008 92 D CA -0.099 53.984 54.000 0.138 0.000 0.914 92 D CB 1.672 42.539 40.800 0.112 0.000 1.182 92 D HN 0.856 nan 8.370 nan 0.000 0.451 96 E N 0.576 120.818 120.200 0.069 0.000 2.153 96 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 96 E C 1.665 178.310 176.600 0.074 0.000 0.988 96 E CA 1.529 57.971 56.400 0.070 0.000 0.811 96 E CB -0.039 29.695 29.700 0.056 0.000 0.746 96 E HN 0.346 nan 8.360 nan 0.000 0.466 97 C N -0.419 118.927 119.300 0.077 0.000 2.466 97 C HA -0.029 4.431 4.460 -0.000 0.000 0.278 97 C C 2.576 177.610 174.990 0.072 0.000 1.288 97 C CA 0.603 59.663 59.018 0.071 0.000 1.722 97 C CB -0.769 27.028 27.740 0.094 0.000 2.017 97 C HN 0.338 nan 8.230 nan 0.000 0.488 98 V N 0.926 120.884 119.914 0.073 0.000 2.287 98 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 98 V C 2.473 178.605 176.094 0.063 0.000 1.053 98 V CA 2.494 64.831 62.300 0.062 0.000 1.027 98 V CB -1.080 30.774 31.823 0.052 0.000 0.646 98 V HN 0.652 nan 8.190 nan 0.000 0.447 99 Q N 0.048 119.889 119.800 0.069 0.000 2.030 99 Q HA -0.242 4.097 4.340 -0.000 0.000 0.204 99 Q C 2.354 178.413 176.000 0.098 0.000 0.986 99 Q CA 2.848 58.696 55.803 0.075 0.000 0.843 99 Q CB -0.739 28.046 28.738 0.078 0.000 0.904 99 Q HN 0.560 nan 8.270 nan 0.000 0.420 100 T N -1.252 113.375 114.554 0.122 0.000 2.821 100 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 100 T C 1.802 176.575 174.700 0.123 0.000 1.046 100 T CA 1.391 63.590 62.100 0.164 0.000 1.139 100 T CB -0.557 68.412 68.868 0.167 0.000 0.871 100 T HN 0.538 nan 8.240 nan 0.000 0.454 101 C N 0.944 120.296 119.300 0.088 0.000 2.435 101 C HA 0.117 4.576 4.460 -0.000 0.000 0.279 101 C C 2.867 177.901 174.990 0.072 0.000 1.321 101 C CA 0.422 59.485 59.018 0.074 0.000 1.752 101 C CB -1.019 26.757 27.740 0.059 0.000 1.959 101 C HN 0.590 nan 8.230 nan 0.000 0.500 102 R N 0.273 120.814 120.500 0.068 0.000 2.073 102 R HA -0.147 4.193 4.340 -0.000 0.000 0.229 102 R C 2.366 178.704 176.300 0.064 0.000 1.120 102 R CA 1.245 57.378 56.100 0.054 0.000 0.967 102 R CB -0.424 29.902 30.300 0.043 0.000 0.862 102 R HN 0.635 nan 8.270 nan 0.000 0.436 103 Q N 0.469 120.326 119.800 0.096 0.000 2.020 103 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 103 Q C 2.300 178.436 176.000 0.226 0.000 0.982 103 Q CA 1.905 57.793 55.803 0.142 0.000 0.838 103 Q CB -0.289 28.556 28.738 0.178 0.000 0.899 103 Q HN 0.420 nan 8.270 nan 0.000 0.423 104 C N 0.418 119.836 119.300 0.196 0.000 2.413 104 C HA -0.112 4.348 4.460 -0.000 0.000 0.276 104 C C 2.871 177.948 174.990 0.145 0.000 1.248 104 C CA 1.296 60.426 59.018 0.187 0.000 1.742 104 C CB -1.331 26.487 27.740 0.130 0.000 2.017 104 C HN 0.683 nan 8.230 nan 0.000 0.481 105 A N -0.202 122.674 122.820 0.093 0.000 1.940 105 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 105 A C 2.178 179.784 177.584 0.037 0.000 1.176 105 A CA 2.050 54.120 52.037 0.056 0.000 0.631 105 A CB -0.873 18.150 19.000 0.038 0.000 0.814 105 A HN 0.843 nan 8.150 nan 0.000 0.446 106 E N -1.009 119.199 120.200 0.014 0.000 2.047 106 E HA -0.247 4.103 4.350 -0.000 0.000 0.191 106 E C 1.803 178.348 176.600 -0.092 0.000 0.987 106 E CA 1.364 57.724 56.400 -0.066 0.000 0.799 106 E CB -0.236 29.380 29.700 -0.140 0.000 0.752 106 E HN 0.796 nan 8.360 nan 0.000 0.449 107 H N -0.736 118.348 119.070 0.023 0.000 2.389 107 H HA -0.081 4.474 4.556 -0.001 0.000 0.299 107 H C 2.303 177.644 175.328 0.022 0.000 1.081 107 H CA 1.615 57.677 56.048 0.023 0.000 1.345 107 H CB -0.167 29.612 29.762 0.028 0.000 1.393 107 H HN 0.241 nan 8.280 nan 0.000 0.520 108 C N 0.114 119.497 119.300 0.139 0.000 2.425 108 C HA -0.082 4.378 4.460 -0.000 0.000 0.277 108 C C 2.650 177.669 174.990 0.048 0.000 1.280 108 C CA 0.665 59.732 59.018 0.082 0.000 1.744 108 C CB -0.609 27.168 27.740 0.061 0.000 1.989 108 C HN 0.539 nan 8.230 nan 0.000 0.491 109 R N 0.676 121.194 120.500 0.031 0.000 2.096 109 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 109 R C 1.069 177.376 176.300 0.013 0.000 1.127 109 R CA 0.884 56.992 56.100 0.014 0.000 0.968 109 R CB -0.078 30.222 30.300 -0.000 0.000 0.861 109 R HN 0.615 nan 8.270 nan 0.000 0.440 113 A N 0.367 123.195 122.820 0.013 0.000 2.172 113 A HA 0.253 4.572 4.320 -0.000 0.000 0.216 113 A C 1.820 179.408 177.584 0.006 0.000 1.154 113 A CA 1.360 53.401 52.037 0.008 0.000 0.701 113 A CB -0.661 18.342 19.000 0.005 0.000 0.789 113 A HN 0.538 nan 8.150 nan 0.000 0.465 114 L N -0.717 120.511 121.223 0.009 0.000 2.109 114 L HA -0.034 4.305 4.340 -0.000 0.000 0.207 114 L C 1.668 178.536 176.870 -0.002 0.000 1.086 114 L CA 0.517 55.359 54.840 0.004 0.000 0.760 114 L CB -0.337 41.726 42.059 0.007 0.000 0.910 114 L HN 0.527 nan 8.230 nan 0.000 0.437 115 E N 0.000 120.199 120.200 -0.001 0.000 2.725 115 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 115 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 115 E CB 0.000 29.701 29.700 0.001 0.000 0.812 115 E HN 0.000 nan 8.360 nan 0.000 0.440