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 1qof_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFKVTLINE AEGTKHEIEV PDDEYILDAA EEQGYDLPFS CRAGACSTCA DATA SEQUENCE GKLVSGTVDQ SDQSFLDDDK IEAGYVLTCV AYPTSDVVIQ THKEEDLY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.280 177.584 -0.507 0.000 1.274 1 A CA 0.000 51.815 52.037 -0.370 0.000 0.836 1 A CB 0.000 18.694 19.000 -0.510 0.000 0.831 2 T N 1.451 115.644 114.554 -0.601 0.000 2.879 2 T HA 0.673 5.022 4.350 -0.000 0.000 0.290 2 T C -1.156 173.215 174.700 -0.548 0.000 0.993 2 T CA -0.011 61.824 62.100 -0.441 0.000 0.975 2 T CB 0.328 69.082 68.868 -0.190 0.000 0.981 2 T HN 0.403 nan 8.240 nan 0.000 0.439 3 F N 1.749 121.719 119.950 0.033 0.000 2.470 3 F HA 0.578 5.105 4.527 0.001 0.000 0.329 3 F C 0.616 176.436 175.800 0.034 0.000 1.072 3 F CA -1.373 56.646 58.000 0.033 0.000 0.989 3 F CB 1.398 40.422 39.000 0.039 0.000 1.193 3 F HN 0.298 nan 8.300 nan 0.000 0.481 4 K N 1.594 122.140 120.400 0.243 0.000 2.234 4 K HA 0.626 4.945 4.320 -0.000 0.000 0.282 4 K C -1.603 175.074 176.600 0.128 0.000 1.039 4 K CA -0.294 56.078 56.287 0.141 0.000 0.928 4 K CB 0.863 33.421 32.500 0.097 0.000 1.039 4 K HN 0.523 nan 8.250 nan 0.000 0.470 5 V N 3.899 123.872 119.914 0.098 0.000 2.443 5 V HA 0.225 4.345 4.120 -0.000 0.000 0.293 5 V C -0.640 175.477 176.094 0.038 0.000 1.021 5 V CA -0.837 61.506 62.300 0.071 0.000 0.848 5 V CB 1.816 33.689 31.823 0.083 0.000 0.998 5 V HN 0.853 nan 8.190 nan 0.000 0.424 6 T N 6.868 121.432 114.554 0.017 0.000 2.749 6 T HA 0.622 4.971 4.350 -0.000 0.000 0.287 6 T C -0.264 174.424 174.700 -0.020 0.000 0.970 6 T CA -0.210 61.884 62.100 -0.010 0.000 0.980 6 T CB 0.553 69.412 68.868 -0.015 0.000 0.924 6 T HN 0.361 nan 8.240 nan 0.000 0.456 7 L N 4.586 125.786 121.223 -0.038 0.000 2.272 7 L HA 0.598 4.938 4.340 -0.000 0.000 0.289 7 L C -0.325 176.496 176.870 -0.082 0.000 1.032 7 L CA -0.726 54.098 54.840 -0.027 0.000 0.810 7 L CB 1.044 43.114 42.059 0.018 0.000 1.205 7 L HN 0.507 nan 8.230 nan 0.000 0.422 8 I N 3.294 123.834 120.570 -0.050 0.000 2.406 8 I HA 0.265 4.434 4.170 -0.000 0.000 0.290 8 I C -0.235 175.860 176.117 -0.036 0.000 0.999 8 I CA -0.320 60.935 61.300 -0.075 0.000 1.124 8 I CB 1.776 39.742 38.000 -0.058 0.000 1.289 8 I HN 0.515 nan 8.210 nan 0.000 0.441 9 N N 5.541 124.193 118.700 -0.081 0.000 2.699 9 N HA 0.179 4.918 4.740 -0.000 0.000 0.232 9 N C 0.685 176.142 175.510 -0.088 0.000 1.027 9 N CA -0.166 52.837 53.050 -0.080 0.000 0.920 9 N CB 0.696 39.087 38.487 -0.160 0.000 1.148 9 N HN 0.528 nan 8.380 nan 0.000 0.509 10 E N 1.661 121.831 120.200 -0.050 0.000 2.070 10 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 10 E C 1.579 178.151 176.600 -0.047 0.000 1.004 10 E CA 1.809 58.184 56.400 -0.041 0.000 0.805 10 E CB 0.039 29.729 29.700 -0.017 0.000 0.744 10 E HN 0.701 nan 8.360 nan 0.000 0.451 11 A N 1.491 124.278 122.820 -0.054 0.000 1.883 11 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 11 A C 1.969 179.516 177.584 -0.063 0.000 1.186 11 A CA 1.512 53.517 52.037 -0.053 0.000 0.624 11 A CB -0.324 18.640 19.000 -0.060 0.000 0.822 11 A HN 0.120 nan 8.150 nan 0.000 0.444 12 E N -1.344 118.801 120.200 -0.092 0.000 2.478 12 E HA 0.162 4.512 4.350 -0.000 0.000 0.194 12 E C 0.984 177.544 176.600 -0.066 0.000 1.045 12 E CA 0.494 56.848 56.400 -0.077 0.000 0.868 12 E CB -0.152 29.489 29.700 -0.097 0.000 0.885 12 E HN 0.761 nan 8.360 nan 0.000 0.505 13 G N 3.116 111.873 108.800 -0.072 0.000 2.338 13 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.296 13 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.296 13 G C 0.350 175.197 174.900 -0.088 0.000 1.040 13 G CA 0.960 46.019 45.100 -0.068 0.000 1.004 13 G HN 0.316 nan 8.290 nan 0.000 0.509 14 T N -3.047 111.428 114.554 -0.132 0.000 2.942 14 T HA 0.792 5.141 4.350 -0.000 0.000 0.289 14 T C -0.438 174.068 174.700 -0.323 0.000 1.044 14 T CA -0.588 61.388 62.100 -0.208 0.000 1.023 14 T CB 3.055 71.796 68.868 -0.211 0.000 1.123 14 T HN 0.560 nan 8.240 nan 0.000 0.512 15 K N 0.919 121.051 120.400 -0.446 0.000 2.513 15 K HA 0.397 4.717 4.320 -0.000 0.000 0.251 15 K C -1.633 174.624 176.600 -0.572 0.000 0.939 15 K CA -0.753 55.279 56.287 -0.425 0.000 0.793 15 K CB 1.165 33.546 32.500 -0.198 0.000 1.241 15 K HN 0.841 nan 8.250 nan 0.000 0.431 16 H N 1.936 120.881 119.070 -0.209 0.000 2.600 16 H HA 0.268 4.824 4.556 0.000 0.000 0.357 16 H C -1.123 174.042 175.328 -0.271 0.000 1.106 16 H CA -0.682 55.127 56.048 -0.397 0.000 1.193 16 H CB 2.114 31.294 29.762 -0.971 0.000 1.594 16 H HN 0.617 nan 8.280 nan 0.000 0.526 17 E N 3.095 123.256 120.200 -0.065 0.000 2.158 17 E HA 0.469 4.819 4.350 -0.000 0.000 0.271 17 E C -0.549 176.072 176.600 0.035 0.000 0.911 17 E CA -0.625 55.770 56.400 -0.008 0.000 0.767 17 E CB 1.420 31.130 29.700 0.017 0.000 1.120 17 E HN 0.572 nan 8.360 nan 0.000 0.405 18 I N -0.312 120.291 120.570 0.056 0.000 3.042 18 I HA 0.568 4.738 4.170 -0.000 0.000 0.310 18 I C -0.737 175.436 176.117 0.095 0.000 1.117 18 I CA -0.995 60.368 61.300 0.106 0.000 1.003 18 I CB 2.228 40.309 38.000 0.136 0.000 1.228 18 I HN 0.190 nan 8.210 nan 0.000 0.443 19 E N 3.012 123.268 120.200 0.093 0.000 2.158 19 E HA 0.562 4.912 4.350 -0.000 0.000 0.271 19 E C -1.252 175.397 176.600 0.081 0.000 0.911 19 E CA -0.626 55.820 56.400 0.077 0.000 0.767 19 E CB 2.757 32.485 29.700 0.047 0.000 1.120 19 E HN 0.487 nan 8.360 nan 0.000 0.405 20 V N 4.202 124.178 119.914 0.104 0.000 2.588 20 V HA 0.333 4.453 4.120 -0.000 0.000 0.304 20 V C -2.344 173.812 176.094 0.104 0.000 1.042 20 V CA -2.286 60.085 62.300 0.119 0.000 0.877 20 V CB 1.928 33.854 31.823 0.171 0.000 0.996 20 V HN 0.463 nan 8.190 nan 0.000 0.425 21 P HA 0.141 nan 4.420 nan 0.000 0.269 21 P C 0.107 177.478 177.300 0.118 0.000 1.215 21 P CA -0.132 62.983 63.100 0.025 0.000 0.780 21 P CB 0.566 32.274 31.700 0.014 0.000 0.898 22 D N 0.384 120.825 120.400 0.068 0.000 2.351 22 D HA -0.167 4.473 4.640 -0.000 0.000 0.216 22 D C 0.287 176.637 176.300 0.082 0.000 0.968 22 D CA 1.060 55.184 54.000 0.206 0.000 0.899 22 D CB -0.755 40.157 40.800 0.186 0.000 0.907 22 D HN 0.351 nan 8.370 nan 0.000 0.514 23 D N -0.852 119.568 120.400 0.034 0.000 2.538 23 D HA 0.132 4.772 4.640 -0.000 0.000 0.231 23 D C -0.235 176.159 176.300 0.157 0.000 1.229 23 D CA -0.477 53.478 54.000 -0.074 0.000 0.828 23 D CB -0.285 40.449 40.800 -0.110 0.000 1.035 23 D HN 0.361 nan 8.370 nan 0.000 0.495 24 E N 0.139 120.511 120.200 0.286 0.000 2.248 24 E HA 0.252 4.602 4.350 -0.000 0.000 0.267 24 E C -0.937 175.751 176.600 0.147 0.000 0.877 24 E CA -0.797 55.693 56.400 0.150 0.000 0.759 24 E CB 1.371 31.120 29.700 0.082 0.000 1.182 24 E HN -0.150 nan 8.360 nan 0.000 0.418 25 Y N 2.850 123.112 120.300 -0.063 0.000 2.480 25 Y HA 0.030 4.579 4.550 -0.000 0.000 0.338 25 Y C 1.571 177.426 175.900 -0.076 0.000 1.220 25 Y CA 0.002 57.962 58.100 -0.233 0.000 1.430 25 Y CB 0.323 38.626 38.460 -0.263 0.000 1.311 25 Y HN 0.621 nan 8.280 nan 0.000 0.575 26 I N 1.209 121.853 120.570 0.122 0.000 2.163 26 I HA -0.341 3.828 4.170 -0.000 0.000 0.243 26 I C 2.240 178.397 176.117 0.067 0.000 1.085 26 I CA 1.219 62.572 61.300 0.087 0.000 1.347 26 I CB -0.272 37.761 38.000 0.055 0.000 1.044 26 I HN 0.608 nan 8.210 nan 0.000 0.408 27 L N 0.832 122.071 121.223 0.026 0.000 2.013 27 L HA -0.304 4.036 4.340 -0.000 0.000 0.212 27 L C 2.055 178.930 176.870 0.009 0.000 1.073 27 L CA 2.087 56.926 54.840 -0.002 0.000 0.753 27 L CB -0.873 41.137 42.059 -0.082 0.000 0.890 27 L HN 0.227 nan 8.230 nan 0.000 0.432 28 D N -0.405 120.012 120.400 0.028 0.000 2.104 28 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 28 D C 2.152 178.473 176.300 0.035 0.000 0.994 28 D CA 1.619 55.630 54.000 0.019 0.000 0.830 28 D CB -0.154 40.677 40.800 0.052 0.000 0.959 28 D HN 0.524 nan 8.370 nan 0.000 0.452 29 A N 1.114 123.972 122.820 0.063 0.000 1.902 29 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 29 A C 2.348 179.988 177.584 0.093 0.000 1.181 29 A CA 2.353 54.434 52.037 0.074 0.000 0.623 29 A CB -0.743 18.312 19.000 0.091 0.000 0.818 29 A HN 0.243 nan 8.150 nan 0.000 0.443 30 A N -0.064 122.823 122.820 0.112 0.000 1.883 30 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 30 A C 1.906 179.576 177.584 0.144 0.000 1.186 30 A CA 1.838 53.981 52.037 0.175 0.000 0.624 30 A CB -0.618 18.476 19.000 0.158 0.000 0.822 30 A HN 0.650 nan 8.150 nan 0.000 0.444 31 E N -0.342 119.903 120.200 0.074 0.000 2.051 31 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 31 E C 1.999 178.595 176.600 -0.008 0.000 0.991 31 E CA 1.420 57.837 56.400 0.030 0.000 0.799 31 E CB -0.224 29.482 29.700 0.010 0.000 0.748 31 E HN 0.739 nan 8.360 nan 0.000 0.449 32 E N 0.639 120.841 120.200 0.003 0.000 2.153 32 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 32 E C 1.696 178.279 176.600 -0.029 0.000 0.988 32 E CA 0.866 57.259 56.400 -0.011 0.000 0.811 32 E CB 0.022 29.726 29.700 0.006 0.000 0.746 32 E HN 0.273 nan 8.360 nan 0.000 0.466 33 Q N -1.026 118.767 119.800 -0.011 0.000 2.365 33 Q HA 0.098 4.437 4.340 -0.000 0.000 0.203 33 Q C 0.714 176.535 176.000 -0.297 0.000 0.929 33 Q CA 0.376 56.154 55.803 -0.040 0.000 0.948 33 Q CB 1.004 29.807 28.738 0.108 0.000 1.043 33 Q HN 0.383 nan 8.270 nan 0.000 0.505 34 G N 0.070 108.675 108.800 -0.324 0.000 2.159 34 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.227 34 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.227 34 G C -0.624 173.849 174.900 -0.712 0.000 0.986 34 G CA -0.486 44.295 45.100 -0.532 0.000 0.651 34 G HN 0.293 nan 8.290 nan 0.000 0.523 35 Y N 1.632 121.887 120.300 -0.074 0.000 2.388 35 Y HA 0.519 5.070 4.550 0.001 0.000 0.328 35 Y C -0.139 175.758 175.900 -0.005 0.000 0.963 35 Y CA -1.601 56.439 58.100 -0.100 0.000 1.240 35 Y CB 1.158 39.510 38.460 -0.179 0.000 1.118 35 Y HN -0.011 nan 8.280 nan 0.000 0.484 36 D N 4.201 124.680 120.400 0.132 0.000 2.350 36 D HA 0.419 5.058 4.640 -0.000 0.000 0.249 36 D C -0.338 176.070 176.300 0.181 0.000 1.119 36 D CA 0.214 54.302 54.000 0.146 0.000 0.886 36 D CB 1.397 42.264 40.800 0.111 0.000 1.195 36 D HN 0.464 nan 8.370 nan 0.000 0.437 37 L N 2.719 124.048 121.223 0.175 0.000 2.333 37 L HA 0.420 4.760 4.340 -0.000 0.000 0.263 37 L C -2.264 174.662 176.870 0.093 0.000 1.014 37 L CA -2.038 52.864 54.840 0.103 0.000 0.820 37 L CB 2.186 44.286 42.059 0.070 0.000 1.352 37 L HN 0.142 nan 8.230 nan 0.000 0.421 38 P HA 0.262 nan 4.420 nan 0.000 0.268 38 P C -1.198 176.124 177.300 0.037 0.000 1.205 38 P CA 0.165 63.205 63.100 -0.101 0.000 0.771 38 P CB 0.361 31.943 31.700 -0.197 0.000 0.858 39 F N -1.384 118.514 119.950 -0.086 0.000 2.741 39 F HA 0.656 5.183 4.527 -0.001 0.000 0.311 39 F C -0.019 175.735 175.800 -0.076 0.000 1.149 39 F CA -0.746 57.202 58.000 -0.086 0.000 0.930 39 F CB 0.611 39.566 39.000 -0.075 0.000 1.312 39 F HN 0.254 nan 8.300 nan 0.000 0.450 40 S N -0.158 115.603 115.700 0.102 0.000 4.238 40 S HA 0.059 4.528 4.470 -0.000 0.000 0.167 40 S C 1.698 176.380 174.600 0.137 0.000 0.921 40 S CA 0.672 58.874 58.200 0.004 0.000 1.128 40 S CB -0.527 62.632 63.200 -0.069 0.000 1.636 40 S HN 1.287 nan 8.310 nan 0.000 0.753 41 C N 2.674 122.010 119.300 0.060 0.000 2.435 41 C HA 0.414 4.873 4.460 -0.000 0.000 0.279 41 C C 1.593 176.613 174.990 0.051 0.000 1.321 41 C CA 1.062 60.106 59.018 0.043 0.000 1.752 41 C CB -1.671 26.068 27.740 -0.003 0.000 1.959 41 C HN 0.808 nan 8.230 nan 0.000 0.500 42 R N -0.470 120.058 120.500 0.047 0.000 3.953 42 R HA -0.208 4.132 4.340 -0.000 0.000 0.340 42 R C 0.616 176.867 176.300 -0.081 0.000 1.195 42 R CA 0.728 56.801 56.100 -0.045 0.000 0.929 42 R CB -1.868 28.376 30.300 -0.092 0.000 1.402 42 R HN 0.857 nan 8.270 nan 0.000 0.540 43 A N -0.611 122.173 122.820 -0.060 0.000 2.605 43 A HA 0.518 4.838 4.320 -0.000 0.000 0.292 43 A C 1.110 178.658 177.584 -0.060 0.000 1.055 43 A CA 0.720 52.722 52.037 -0.057 0.000 0.969 43 A CB 0.855 19.848 19.000 -0.012 0.000 1.236 43 A HN 0.744 nan 8.150 nan 0.000 0.534 44 G N -1.219 107.529 108.800 -0.086 0.000 2.176 44 G HA2 0.039 3.999 3.960 -0.000 0.000 0.252 44 G HA3 0.039 3.999 3.960 -0.000 0.000 0.252 44 G C 0.673 175.581 174.900 0.013 0.000 1.024 44 G CA 0.420 45.485 45.100 -0.058 0.000 0.755 44 G HN 1.764 nan 8.290 nan 0.000 0.507 45 A N -1.215 121.609 122.820 0.006 0.000 2.606 45 A HA 0.681 5.001 4.320 -0.000 0.000 0.290 45 A C 1.011 178.604 177.584 0.014 0.000 1.174 45 A CA 1.165 53.250 52.037 0.080 0.000 0.958 45 A CB -0.308 18.731 19.000 0.064 0.000 1.194 45 A HN 2.093 nan 8.150 nan 0.000 0.526 46 C N -2.693 116.445 119.300 -0.271 0.000 3.316 46 C HA 0.794 5.254 4.460 -0.000 0.000 0.360 46 C C 0.991 175.336 174.990 -1.075 0.000 1.560 46 C CA 0.336 58.907 59.018 -0.744 0.000 1.229 46 C CB 1.143 28.683 27.740 -0.333 0.000 1.823 46 C HN 0.630 nan 8.230 nan 0.000 0.440 47 S N -1.145 113.958 115.700 -0.995 0.000 2.629 47 S HA 0.137 4.606 4.470 -0.000 0.000 0.236 47 S C 0.871 175.339 174.600 -0.220 0.000 1.010 47 S CA 0.698 58.565 58.200 -0.554 0.000 0.981 47 S CB -0.445 62.503 63.200 -0.420 0.000 0.919 47 S HN 0.910 nan 8.310 nan 0.000 0.514 48 T N 2.369 116.800 114.554 -0.206 0.000 2.699 48 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 48 T C 1.885 176.533 174.700 -0.086 0.000 1.036 48 T CA 1.792 63.817 62.100 -0.125 0.000 1.147 48 T CB -0.882 67.914 68.868 -0.119 0.000 0.862 48 T HN 0.894 nan 8.240 nan 0.000 0.446 49 C N 1.823 121.082 119.300 -0.069 0.000 2.559 49 C HA 0.792 5.251 4.460 -0.000 0.000 0.300 49 C C 1.223 176.192 174.990 -0.035 0.000 1.288 49 C CA -1.798 57.194 59.018 -0.043 0.000 1.699 49 C CB -1.985 25.742 27.740 -0.021 0.000 1.819 49 C HN 0.460 nan 8.230 nan 0.000 0.600 50 A N 1.019 123.830 122.820 -0.016 0.000 2.540 50 A HA 0.547 4.867 4.320 -0.000 0.000 0.239 50 A C 0.724 178.359 177.584 0.084 0.000 1.061 50 A CA 0.974 53.046 52.037 0.057 0.000 0.758 50 A CB -0.280 18.785 19.000 0.110 0.000 0.991 50 A HN 1.083 nan 8.150 nan 0.000 0.502 51 G N 0.583 109.446 108.800 0.104 0.000 2.730 51 G HA2 0.595 4.555 3.960 -0.000 0.000 0.289 51 G HA3 0.595 4.555 3.960 -0.000 0.000 0.289 51 G C -0.993 173.935 174.900 0.048 0.000 1.341 51 G CA -0.672 44.474 45.100 0.075 0.000 0.932 51 G HN 0.792 nan 8.290 nan 0.000 0.481 52 K N 0.681 121.048 120.400 -0.054 0.000 2.507 52 K HA 0.457 4.777 4.320 -0.000 0.000 0.252 52 K C -0.570 175.935 176.600 -0.160 0.000 0.943 52 K CA -0.651 55.492 56.287 -0.241 0.000 0.808 52 K CB 1.528 33.779 32.500 -0.415 0.000 1.142 52 K HN 0.372 nan 8.250 nan 0.000 0.426 53 L N 4.458 125.587 121.223 -0.157 0.000 2.453 53 L HA 0.055 4.394 4.340 -0.000 0.000 0.272 53 L C 1.049 177.858 176.870 -0.101 0.000 1.182 53 L CA -0.289 54.490 54.840 -0.101 0.000 0.858 53 L CB 1.113 43.122 42.059 -0.082 0.000 1.120 53 L HN 0.581 nan 8.230 nan 0.000 0.474 54 V N 0.928 120.800 119.914 -0.071 0.000 2.788 54 V HA 0.079 4.199 4.120 -0.000 0.000 0.241 54 V C 0.587 176.652 176.094 -0.049 0.000 1.083 54 V CA 1.003 63.267 62.300 -0.060 0.000 1.103 54 V CB 0.774 32.569 31.823 -0.047 0.000 0.800 54 V HN 0.920 nan 8.190 nan 0.000 0.476 55 S N -1.701 113.972 115.700 -0.044 0.000 2.565 55 S HA 0.725 5.195 4.470 -0.000 0.000 0.269 55 S C -0.253 174.321 174.600 -0.044 0.000 1.153 55 S CA -0.125 58.051 58.200 -0.039 0.000 0.835 55 S CB 1.732 64.914 63.200 -0.030 0.000 1.122 55 S HN 1.571 nan 8.310 nan 0.000 0.462 56 G N 0.579 109.350 108.800 -0.048 0.000 2.757 56 G HA2 0.343 4.303 3.960 -0.000 0.000 0.638 56 G HA3 0.343 4.303 3.960 -0.000 0.000 0.638 56 G C -0.318 174.538 174.900 -0.075 0.000 1.344 56 G CA 0.007 45.066 45.100 -0.069 0.000 0.855 56 G HN 2.268 nan 8.290 nan 0.000 0.537 57 T N -2.948 111.543 114.554 -0.105 0.000 2.901 57 T HA 0.982 5.332 4.350 -0.000 0.000 0.293 57 T C 0.156 174.799 174.700 -0.095 0.000 1.084 57 T CA 0.143 62.191 62.100 -0.086 0.000 1.008 57 T CB 1.840 70.659 68.868 -0.081 0.000 1.170 57 T HN 2.392 nan 8.240 nan 0.000 0.509 58 V N -2.055 117.833 119.914 -0.043 0.000 3.182 58 V HA 0.845 4.965 4.120 -0.000 0.000 0.308 58 V C -1.893 174.227 176.094 0.044 0.000 1.240 58 V CA -1.052 61.247 62.300 -0.001 0.000 1.063 58 V CB 2.003 33.836 31.823 0.017 0.000 1.076 58 V HN 1.035 nan 8.190 nan 0.000 0.446 59 D N 1.489 121.960 120.400 0.120 0.000 2.453 59 D HA 0.420 5.060 4.640 -0.000 0.000 0.238 59 D C -0.001 176.412 176.300 0.188 0.000 1.088 59 D CA -0.150 53.947 54.000 0.161 0.000 0.854 59 D CB 1.760 42.688 40.800 0.212 0.000 1.076 59 D HN 0.858 nan 8.370 nan 0.000 0.533 60 Q N 1.770 121.636 119.800 0.110 0.000 2.155 60 Q HA 0.179 4.519 4.340 -0.000 0.000 0.273 60 Q C 0.482 176.524 176.000 0.071 0.000 0.857 60 Q CA -0.435 55.407 55.803 0.065 0.000 1.116 60 Q CB 0.294 29.041 28.738 0.016 0.000 1.209 60 Q HN 0.243 nan 8.270 nan 0.000 0.460 61 S N 0.005 115.773 115.700 0.113 0.000 2.440 61 S HA -0.202 4.268 4.470 -0.000 0.000 0.240 61 S C 0.945 175.598 174.600 0.088 0.000 1.014 61 S CA 1.401 59.659 58.200 0.096 0.000 0.980 61 S CB -0.222 63.040 63.200 0.103 0.000 0.775 61 S HN 0.415 nan 8.310 nan 0.000 0.499 62 D N 1.501 121.960 120.400 0.098 0.000 2.347 62 D HA 0.036 4.676 4.640 -0.000 0.000 0.215 62 D C 0.956 177.272 176.300 0.027 0.000 0.976 62 D CA 0.454 54.499 54.000 0.074 0.000 0.884 62 D CB -0.249 40.610 40.800 0.098 0.000 0.915 62 D HN 0.798 nan 8.370 nan 0.000 0.526 63 Q N 0.637 120.448 119.800 0.017 0.000 2.394 63 Q HA 0.245 4.584 4.340 -0.000 0.000 0.248 63 Q C 0.674 176.703 176.000 0.048 0.000 0.992 63 Q CA 0.076 55.891 55.803 0.020 0.000 0.888 63 Q CB 1.153 29.902 28.738 0.018 0.000 1.257 63 Q HN -0.085 nan 8.270 nan 0.000 0.462 64 S N 0.528 116.273 115.700 0.075 0.000 2.744 64 S HA 0.123 4.593 4.470 -0.000 0.000 0.265 64 S C 0.784 175.453 174.600 0.115 0.000 1.065 64 S CA -0.289 57.958 58.200 0.078 0.000 1.191 64 S CB -0.444 62.795 63.200 0.066 0.000 1.150 64 S HN 0.574 nan 8.310 nan 0.000 0.646 65 F N 2.882 122.826 119.950 -0.010 0.000 2.270 65 F HA 0.471 4.997 4.527 -0.001 0.000 0.295 65 F C 0.452 176.239 175.800 -0.022 0.000 1.087 65 F CA 0.316 58.309 58.000 -0.012 0.000 1.365 65 F CB 0.066 39.061 39.000 -0.007 0.000 1.056 65 F HN 0.061 nan 8.300 nan 0.000 0.506 66 L N 2.200 123.511 121.223 0.146 0.000 2.367 66 L HA 0.169 4.509 4.340 -0.000 0.000 0.275 66 L C -0.145 176.713 176.870 -0.020 0.000 1.129 66 L CA -0.891 53.980 54.840 0.052 0.000 0.839 66 L CB 0.214 42.336 42.059 0.105 0.000 1.133 66 L HN 0.181 nan 8.230 nan 0.000 0.453 67 D N 0.700 121.059 120.400 -0.068 0.000 2.433 67 D HA 0.026 4.666 4.640 -0.000 0.000 0.255 67 D C 0.436 176.724 176.300 -0.019 0.000 1.226 67 D CA -0.559 53.406 54.000 -0.060 0.000 1.015 67 D CB 0.651 41.398 40.800 -0.089 0.000 1.091 67 D HN 0.333 nan 8.370 nan 0.000 0.527 68 D N -0.834 119.556 120.400 -0.016 0.000 2.144 68 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 68 D C 1.275 177.581 176.300 0.010 0.000 0.984 68 D CA 0.980 54.981 54.000 0.001 0.000 0.834 68 D CB -0.117 40.681 40.800 -0.002 0.000 0.955 68 D HN 0.391 nan 8.370 nan 0.000 0.465 69 D N 0.479 120.879 120.400 -0.001 0.000 2.117 69 D HA -0.101 4.538 4.640 -0.000 0.000 0.198 69 D C 1.936 178.261 176.300 0.041 0.000 0.982 69 D CA 0.811 54.816 54.000 0.010 0.000 0.828 69 D CB 0.011 40.806 40.800 -0.009 0.000 0.967 69 D HN 0.247 nan 8.370 nan 0.000 0.464 70 K N 0.329 120.749 120.400 0.034 0.000 2.097 70 K HA -0.049 4.271 4.320 -0.000 0.000 0.205 70 K C 2.278 178.989 176.600 0.186 0.000 1.050 70 K CA 0.513 56.859 56.287 0.098 0.000 0.938 70 K CB 0.017 32.514 32.500 -0.006 0.000 0.718 70 K HN 0.101 nan 8.250 nan 0.000 0.442 71 I N 1.459 122.091 120.570 0.103 0.000 2.179 71 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 71 I C 2.036 178.194 176.117 0.070 0.000 1.088 71 I CA 1.469 62.823 61.300 0.090 0.000 1.357 71 I CB -0.109 37.925 38.000 0.056 0.000 1.051 71 I HN 0.183 nan 8.210 nan 0.000 0.409 72 E N 0.568 120.800 120.200 0.054 0.000 2.153 72 E HA -0.194 4.155 4.350 -0.000 0.000 0.194 72 E C 2.079 178.700 176.600 0.036 0.000 0.988 72 E CA 1.124 57.545 56.400 0.035 0.000 0.811 72 E CB -0.203 29.512 29.700 0.025 0.000 0.746 72 E HN 0.521 nan 8.360 nan 0.000 0.466 73 A N 0.155 123.023 122.820 0.079 0.000 2.239 73 A HA 0.179 4.498 4.320 -0.000 0.000 0.209 73 A C 1.735 179.291 177.584 -0.045 0.000 1.171 73 A CA 0.922 53.004 52.037 0.076 0.000 0.768 73 A CB -0.369 18.757 19.000 0.211 0.000 0.790 73 A HN 0.356 nan 8.150 nan 0.000 0.478 74 G N -2.761 106.016 108.800 -0.038 0.000 2.159 74 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.227 74 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.227 74 G C -0.024 174.752 174.900 -0.206 0.000 0.986 74 G CA 0.097 45.114 45.100 -0.138 0.000 0.651 74 G HN 0.402 nan 8.290 nan 0.000 0.523 75 Y N -0.337 119.968 120.300 0.009 0.000 2.397 75 Y HA 0.512 5.061 4.550 -0.001 0.000 0.335 75 Y C 0.836 176.744 175.900 0.013 0.000 1.213 75 Y CA -0.136 57.973 58.100 0.016 0.000 1.391 75 Y CB 1.476 39.951 38.460 0.026 0.000 1.293 75 Y HN 0.092 nan 8.280 nan 0.000 0.557 76 V N 4.207 124.213 119.914 0.153 0.000 2.888 76 V HA 0.285 4.405 4.120 -0.000 0.000 0.309 76 V C -0.748 175.381 176.094 0.058 0.000 1.114 76 V CA -1.187 61.159 62.300 0.076 0.000 0.940 76 V CB 2.282 34.120 31.823 0.024 0.000 1.021 76 V HN 0.513 nan 8.190 nan 0.000 0.426 77 L N 3.943 125.175 121.223 0.016 0.000 2.282 77 L HA 0.245 4.584 4.340 -0.000 0.000 0.287 77 L C 1.775 178.593 176.870 -0.087 0.000 1.075 77 L CA -0.135 54.685 54.840 -0.032 0.000 0.839 77 L CB 1.289 43.322 42.059 -0.044 0.000 1.219 77 L HN 0.990 nan 8.230 nan 0.000 0.434 78 T N -2.854 111.659 114.554 -0.069 0.000 2.897 78 T HA -0.208 4.141 4.350 -0.000 0.000 0.271 78 T C 1.750 176.350 174.700 -0.167 0.000 1.084 78 T CA 1.199 63.249 62.100 -0.084 0.000 1.123 78 T CB -0.503 68.344 68.868 -0.036 0.000 0.865 78 T HN 0.828 nan 8.240 nan 0.000 0.496 79 C N 1.451 120.623 119.300 -0.214 0.000 2.472 79 C HA 0.399 4.859 4.460 -0.000 0.000 0.278 79 C C 1.821 176.365 174.990 -0.743 0.000 1.447 79 C CA -0.056 58.763 59.018 -0.332 0.000 1.773 79 C CB -1.577 26.021 27.740 -0.237 0.000 1.793 79 C HN 0.596 nan 8.230 nan 0.000 0.544 80 V N -2.336 117.130 119.914 -0.748 0.000 3.017 80 V HA 0.701 4.821 4.120 -0.000 0.000 0.354 80 V C 0.357 176.052 176.094 -0.664 0.000 1.389 80 V CA 0.268 61.859 62.300 -1.183 0.000 1.163 80 V CB -1.034 30.420 31.823 -0.616 0.000 1.178 80 V HN 0.569 nan 8.190 nan 0.000 0.547 81 A N 0.279 122.851 122.820 -0.414 0.000 2.303 81 A HA 0.865 5.185 4.320 -0.000 0.000 0.320 81 A C -1.199 176.362 177.584 -0.039 0.000 1.192 81 A CA -0.478 51.475 52.037 -0.140 0.000 0.821 81 A CB 0.729 19.690 19.000 -0.065 0.000 1.188 81 A HN 0.415 nan 8.150 nan 0.000 0.492 82 Y N 3.193 123.615 120.300 0.202 0.000 2.330 82 Y HA 0.446 4.996 4.550 -0.001 0.000 0.336 82 Y C -1.996 173.957 175.900 0.087 0.000 1.036 82 Y CA -2.451 55.755 58.100 0.175 0.000 1.125 82 Y CB 1.356 39.902 38.460 0.142 0.000 1.194 82 Y HN 0.487 nan 8.280 nan 0.000 0.469 83 P HA 0.101 nan 4.420 nan 0.000 0.279 83 P C 0.289 177.508 177.300 -0.136 0.000 1.239 83 P CA -0.307 62.821 63.100 0.046 0.000 0.789 83 P CB 1.209 32.974 31.700 0.110 0.000 0.933 84 T N -1.988 112.340 114.554 -0.378 0.000 3.084 84 T HA 0.353 4.702 4.350 -0.000 0.000 0.270 84 T C 0.437 174.600 174.700 -0.896 0.000 1.008 84 T CA -0.081 61.740 62.100 -0.466 0.000 0.900 84 T CB -0.441 68.335 68.868 -0.153 0.000 1.084 84 T HN 0.626 nan 8.240 nan 0.000 0.538 85 S N -0.340 114.588 115.700 -1.287 0.000 2.669 85 S HA 0.422 4.892 4.470 -0.000 0.000 0.266 85 S C -2.279 171.980 174.600 -0.570 0.000 1.149 85 S CA -0.997 56.644 58.200 -0.932 0.000 0.842 85 S CB 0.513 63.514 63.200 -0.332 0.000 1.160 85 S HN 0.005 nan 8.310 nan 0.000 0.487 86 D N 0.613 120.950 120.400 -0.105 0.000 2.389 86 D HA 0.585 5.225 4.640 -0.000 0.000 0.247 86 D C -0.417 175.866 176.300 -0.029 0.000 1.128 86 D CA 0.256 54.284 54.000 0.046 0.000 0.884 86 D CB 1.275 42.131 40.800 0.092 0.000 1.194 86 D HN 0.505 nan 8.370 nan 0.000 0.441 87 V N 2.184 122.096 119.914 -0.005 0.000 2.914 87 V HA 0.462 4.581 4.120 -0.000 0.000 0.314 87 V C -0.194 175.897 176.094 -0.005 0.000 1.084 87 V CA -0.855 61.432 62.300 -0.022 0.000 0.963 87 V CB 2.537 34.343 31.823 -0.028 0.000 1.025 87 V HN 0.227 nan 8.190 nan 0.000 0.432 88 V N 4.777 124.680 119.914 -0.018 0.000 2.444 88 V HA 0.607 4.727 4.120 -0.000 0.000 0.294 88 V C -0.527 175.552 176.094 -0.026 0.000 1.022 88 V CA -0.393 61.896 62.300 -0.018 0.000 0.850 88 V CB 1.643 33.453 31.823 -0.022 0.000 0.992 88 V HN 0.725 nan 8.190 nan 0.000 0.426 89 I N 3.354 123.912 120.570 -0.020 0.000 2.769 89 I HA 0.517 4.687 4.170 -0.000 0.000 0.298 89 I C -0.651 175.459 176.117 -0.011 0.000 1.128 89 I CA -0.535 60.752 61.300 -0.022 0.000 1.031 89 I CB 2.644 40.637 38.000 -0.012 0.000 1.235 89 I HN 0.614 nan 8.210 nan 0.000 0.423 90 Q N 4.354 124.145 119.800 -0.015 0.000 2.256 90 Q HA 0.361 4.700 4.340 -0.000 0.000 0.254 90 Q C -0.349 175.683 176.000 0.053 0.000 0.916 90 Q CA -0.493 55.317 55.803 0.010 0.000 0.932 90 Q CB 1.648 30.383 28.738 -0.006 0.000 1.207 90 Q HN 0.716 nan 8.270 nan 0.000 0.426 91 T N -1.550 113.071 114.554 0.113 0.000 0.000 91 T HA 0.268 4.618 4.350 -0.000 0.000 0.000 91 T C -0.134 174.725 174.700 0.265 0.000 0.000 91 T CA -0.648 61.553 62.100 0.169 0.000 0.000 91 T CB 0.430 69.445 68.868 0.244 0.000 0.000 91 T HN 0.829 nan 8.240 nan 0.000 0.000 92 H N -0.638 118.464 119.070 0.053 0.000 2.692 92 H HA -0.078 4.478 4.556 -0.001 0.000 0.316 92 H C 0.255 175.624 175.328 0.069 0.000 1.176 92 H CA 0.617 56.696 56.048 0.051 0.000 1.142 92 H CB -1.310 28.476 29.762 0.040 0.000 1.475 92 H HN 0.393 nan 8.280 nan 0.000 0.423 93 K N 0.255 120.754 120.400 0.166 0.000 2.387 93 K HA 0.047 4.367 4.320 -0.000 0.000 0.198 93 K C 1.729 178.448 176.600 0.198 0.000 1.022 93 K CA 0.362 56.772 56.287 0.205 0.000 1.128 93 K CB 0.453 33.115 32.500 0.271 0.000 0.853 93 K HN 0.646 nan 8.250 nan 0.000 0.523 94 E N 1.624 121.907 120.200 0.138 0.000 2.097 94 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 94 E C 0.979 177.711 176.600 0.220 0.000 1.000 94 E CA 1.331 57.816 56.400 0.142 0.000 0.804 94 E CB 0.308 30.049 29.700 0.068 0.000 0.740 94 E HN 0.061 nan 8.360 nan 0.000 0.454 95 E N 0.960 121.260 120.200 0.166 0.000 2.171 95 E HA -0.202 4.147 4.350 -0.000 0.000 0.197 95 E C 1.533 178.270 176.600 0.228 0.000 0.997 95 E CA 1.243 57.752 56.400 0.183 0.000 0.810 95 E CB -0.443 29.322 29.700 0.107 0.000 0.738 95 E HN 0.360 nan 8.360 nan 0.000 0.467 96 D N -0.466 120.036 120.400 0.170 0.000 2.354 96 D HA -0.108 4.531 4.640 -0.000 0.000 0.216 96 D C 1.185 177.450 176.300 -0.059 0.000 0.970 96 D CA 0.485 54.550 54.000 0.109 0.000 0.905 96 D CB -0.018 40.922 40.800 0.234 0.000 0.903 96 D HN 0.227 nan 8.370 nan 0.000 0.508 97 L N -0.914 120.251 121.223 -0.096 0.000 2.628 97 L HA 0.165 4.505 4.340 -0.000 0.000 0.229 97 L C -0.312 176.070 176.870 -0.814 0.000 1.137 97 L CA -0.075 54.481 54.840 -0.473 0.000 0.909 97 L CB -0.080 41.660 42.059 -0.532 0.000 1.137 97 L HN -0.053 nan 8.230 nan 0.000 0.470 98 Y N 0.000 120.283 120.300 -0.029 0.000 2.660 98 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 98 Y CA 0.000 58.093 58.100 -0.011 0.000 1.940 98 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 98 Y HN 0.000 nan 8.280 nan 0.000 0.758