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 1j7c_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFKVTLINE AEGTKHEIEV PDDEYILDAA EEQGYDLPFS CRAGACSTCA DATA SEQUENCE GKLVSGTVDQ SDQSFLDDDQ IEAGYVLTCV AYPTSDVVIQ THKEKDLY 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 0.000 177.278 177.584 -0.510 0.000 1.274 1 A CA 0.000 51.801 52.037 -0.393 0.000 0.836 1 A CB 0.000 18.650 19.000 -0.583 0.000 0.831 2 T N 1.173 115.379 114.554 -0.580 0.000 2.841 2 T HA 0.673 5.023 4.350 -0.000 0.000 0.285 2 T C -1.225 173.174 174.700 -0.502 0.000 0.991 2 T CA 0.016 61.869 62.100 -0.412 0.000 0.966 2 T CB 0.358 69.119 68.868 -0.178 0.000 0.962 2 T HN 0.397 nan 8.240 nan 0.000 0.438 3 F N 1.831 121.797 119.950 0.027 0.000 2.458 3 F HA 0.552 5.079 4.527 0.000 0.000 0.330 3 F C 0.643 176.461 175.800 0.031 0.000 1.082 3 F CA -1.319 56.699 58.000 0.029 0.000 0.995 3 F CB 1.412 40.433 39.000 0.035 0.000 1.170 3 F HN 0.294 nan 8.300 nan 0.000 0.478 4 K N 1.787 122.332 120.400 0.241 0.000 2.276 4 K HA 0.592 4.911 4.320 -0.000 0.000 0.283 4 K C -1.478 175.198 176.600 0.126 0.000 1.044 4 K CA -0.266 56.106 56.287 0.142 0.000 0.944 4 K CB 0.785 33.346 32.500 0.102 0.000 1.012 4 K HN 0.519 nan 8.250 nan 0.000 0.472 5 V N 3.888 123.859 119.914 0.096 0.000 2.444 5 V HA 0.225 4.345 4.120 -0.000 0.000 0.294 5 V C -0.579 175.536 176.094 0.035 0.000 1.022 5 V CA -0.816 61.523 62.300 0.066 0.000 0.850 5 V CB 1.854 33.722 31.823 0.076 0.000 0.992 5 V HN 0.841 nan 8.190 nan 0.000 0.426 6 T N 6.811 121.374 114.554 0.015 0.000 2.749 6 T HA 0.604 4.954 4.350 -0.000 0.000 0.287 6 T C -0.254 174.430 174.700 -0.027 0.000 0.970 6 T CA -0.234 61.860 62.100 -0.010 0.000 0.980 6 T CB 0.603 69.463 68.868 -0.012 0.000 0.924 6 T HN 0.358 nan 8.240 nan 0.000 0.456 7 L N 4.696 125.887 121.223 -0.053 0.000 2.272 7 L HA 0.586 4.926 4.340 -0.000 0.000 0.289 7 L C -0.448 176.357 176.870 -0.108 0.000 1.032 7 L CA -0.744 54.062 54.840 -0.057 0.000 0.810 7 L CB 0.867 42.895 42.059 -0.051 0.000 1.205 7 L HN 0.513 nan 8.230 nan 0.000 0.422 8 I N 3.481 124.010 120.570 -0.067 0.000 2.406 8 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 8 I C -0.125 175.962 176.117 -0.048 0.000 0.999 8 I CA -0.256 60.990 61.300 -0.090 0.000 1.124 8 I CB 1.720 39.682 38.000 -0.063 0.000 1.289 8 I HN 0.495 nan 8.210 nan 0.000 0.441 9 N N 5.794 124.439 118.700 -0.093 0.000 2.609 9 N HA 0.185 4.925 4.740 -0.000 0.000 0.234 9 N C 0.695 176.149 175.510 -0.094 0.000 1.001 9 N CA -0.090 52.911 53.050 -0.081 0.000 0.926 9 N CB 0.994 39.394 38.487 -0.145 0.000 1.130 9 N HN 0.593 nan 8.380 nan 0.000 0.510 10 E N 1.991 122.156 120.200 -0.059 0.000 2.058 10 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 10 E C 1.404 177.968 176.600 -0.060 0.000 0.997 10 E CA 1.562 57.932 56.400 -0.051 0.000 0.801 10 E CB 0.081 29.765 29.700 -0.027 0.000 0.746 10 E HN 0.704 nan 8.360 nan 0.000 0.450 11 A N 1.120 123.896 122.820 -0.073 0.000 2.019 11 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 11 A C 1.762 179.299 177.584 -0.079 0.000 1.164 11 A CA 1.361 53.355 52.037 -0.073 0.000 0.644 11 A CB -0.207 18.743 19.000 -0.083 0.000 0.805 11 A HN 0.168 nan 8.150 nan 0.000 0.449 12 E N -1.913 118.226 120.200 -0.102 0.000 2.452 12 E HA 0.270 4.620 4.350 -0.000 0.000 0.197 12 E C 0.925 177.484 176.600 -0.069 0.000 1.022 12 E CA 0.207 56.557 56.400 -0.084 0.000 0.890 12 E CB 0.122 29.763 29.700 -0.098 0.000 0.918 12 E HN 0.676 nan 8.360 nan 0.000 0.496 13 G N 2.877 111.631 108.800 -0.078 0.000 2.246 13 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.273 13 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.273 13 G C 0.266 175.110 174.900 -0.092 0.000 1.055 13 G CA 0.732 45.790 45.100 -0.071 0.000 0.851 13 G HN 0.315 nan 8.290 nan 0.000 0.500 14 T N -2.851 111.617 114.554 -0.144 0.000 2.918 14 T HA 0.756 5.106 4.350 -0.000 0.000 0.286 14 T C -0.434 174.058 174.700 -0.346 0.000 1.026 14 T CA -0.582 61.372 62.100 -0.244 0.000 1.031 14 T CB 2.938 71.630 68.868 -0.293 0.000 1.046 14 T HN 0.483 nan 8.240 nan 0.000 0.479 15 K N 1.696 121.840 120.400 -0.427 0.000 2.578 15 K HA 0.343 4.663 4.320 -0.000 0.000 0.250 15 K C -1.693 174.684 176.600 -0.371 0.000 0.955 15 K CA -0.623 55.457 56.287 -0.345 0.000 0.825 15 K CB 1.157 33.566 32.500 -0.151 0.000 1.151 15 K HN 0.969 nan 8.250 nan 0.000 0.432 16 H N 1.663 120.633 119.070 -0.168 0.000 2.600 16 H HA 0.277 4.833 4.556 0.000 0.000 0.357 16 H C -0.955 174.245 175.328 -0.213 0.000 1.106 16 H CA -0.984 54.897 56.048 -0.278 0.000 1.193 16 H CB 2.072 31.375 29.762 -0.764 0.000 1.594 16 H HN 0.442 nan 8.280 nan 0.000 0.526 17 E N 3.864 124.079 120.200 0.026 0.000 2.183 17 E HA 0.458 4.808 4.350 -0.000 0.000 0.271 17 E C -0.489 176.151 176.600 0.066 0.000 0.919 17 E CA -0.726 55.693 56.400 0.032 0.000 0.781 17 E CB 2.366 32.094 29.700 0.048 0.000 1.140 17 E HN 0.452 nan 8.360 nan 0.000 0.402 18 I N -1.888 118.724 120.570 0.070 0.000 3.042 18 I HA 0.553 4.723 4.170 -0.000 0.000 0.310 18 I C -0.728 175.446 176.117 0.095 0.000 1.117 18 I CA -1.147 60.218 61.300 0.108 0.000 1.003 18 I CB 2.350 40.431 38.000 0.135 0.000 1.228 18 I HN 0.204 nan 8.210 nan 0.000 0.443 19 E N 3.225 123.481 120.200 0.092 0.000 2.158 19 E HA 0.535 4.885 4.350 -0.000 0.000 0.271 19 E C -1.270 175.380 176.600 0.084 0.000 0.911 19 E CA -0.636 55.812 56.400 0.079 0.000 0.767 19 E CB 2.774 32.504 29.700 0.050 0.000 1.120 19 E HN 0.490 nan 8.360 nan 0.000 0.405 20 V N 4.477 124.456 119.914 0.108 0.000 2.444 20 V HA 0.316 4.436 4.120 -0.000 0.000 0.294 20 V C -2.324 173.840 176.094 0.117 0.000 1.022 20 V CA -2.269 60.106 62.300 0.126 0.000 0.850 20 V CB 1.815 33.741 31.823 0.171 0.000 0.992 20 V HN 0.445 nan 8.190 nan 0.000 0.426 21 P HA 0.119 nan 4.420 nan 0.000 0.268 21 P C 0.246 177.611 177.300 0.108 0.000 1.205 21 P CA -0.109 63.008 63.100 0.028 0.000 0.771 21 P CB 0.544 32.250 31.700 0.009 0.000 0.858 22 D N 0.890 121.327 120.400 0.062 0.000 2.354 22 D HA -0.198 4.442 4.640 -0.000 0.000 0.216 22 D C 0.421 176.733 176.300 0.021 0.000 0.970 22 D CA 1.169 55.274 54.000 0.175 0.000 0.905 22 D CB -0.666 40.217 40.800 0.138 0.000 0.903 22 D HN 0.356 nan 8.370 nan 0.000 0.508 23 D N -0.968 119.413 120.400 -0.032 0.000 2.538 23 D HA 0.110 4.750 4.640 -0.000 0.000 0.231 23 D C -0.279 176.036 176.300 0.025 0.000 1.229 23 D CA -0.494 53.397 54.000 -0.181 0.000 0.828 23 D CB -0.433 40.257 40.800 -0.183 0.000 1.035 23 D HN 0.407 nan 8.370 nan 0.000 0.495 24 E N 0.114 120.436 120.200 0.202 0.000 2.238 24 E HA 0.278 4.628 4.350 -0.000 0.000 0.267 24 E C -0.967 175.756 176.600 0.205 0.000 0.887 24 E CA -0.806 55.683 56.400 0.147 0.000 0.769 24 E CB 1.280 31.027 29.700 0.079 0.000 1.187 24 E HN -0.133 nan 8.360 nan 0.000 0.416 25 Y N 2.969 123.292 120.300 0.040 0.000 2.397 25 Y HA 0.061 4.611 4.550 -0.000 0.000 0.335 25 Y C 1.524 177.399 175.900 -0.041 0.000 1.213 25 Y CA -0.070 57.932 58.100 -0.163 0.000 1.391 25 Y CB 0.329 38.642 38.460 -0.245 0.000 1.293 25 Y HN 0.608 nan 8.280 nan 0.000 0.557 26 I N 1.256 121.916 120.570 0.149 0.000 2.208 26 I HA -0.333 3.837 4.170 -0.000 0.000 0.245 26 I C 2.210 178.371 176.117 0.073 0.000 1.097 26 I CA 1.292 62.651 61.300 0.099 0.000 1.363 26 I CB -0.236 37.802 38.000 0.064 0.000 1.051 26 I HN 0.619 nan 8.210 nan 0.000 0.413 27 L N 0.725 121.969 121.223 0.035 0.000 2.042 27 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 27 L C 2.022 178.896 176.870 0.006 0.000 1.076 27 L CA 2.024 56.863 54.840 -0.001 0.000 0.749 27 L CB -0.773 41.238 42.059 -0.080 0.000 0.893 27 L HN 0.201 nan 8.230 nan 0.000 0.432 28 D N -0.136 120.283 120.400 0.032 0.000 2.117 28 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 28 D C 2.160 178.483 176.300 0.037 0.000 0.987 28 D CA 1.579 55.590 54.000 0.019 0.000 0.829 28 D CB -0.134 40.694 40.800 0.047 0.000 0.961 28 D HN 0.519 nan 8.370 nan 0.000 0.460 29 A N 1.227 124.087 122.820 0.066 0.000 1.902 29 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 29 A C 2.343 179.985 177.584 0.097 0.000 1.181 29 A CA 2.176 54.258 52.037 0.076 0.000 0.623 29 A CB -0.645 18.410 19.000 0.093 0.000 0.818 29 A HN 0.239 nan 8.150 nan 0.000 0.443 30 A N -0.014 122.874 122.820 0.113 0.000 1.865 30 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 30 A C 1.910 179.590 177.584 0.159 0.000 1.191 30 A CA 1.814 53.960 52.037 0.182 0.000 0.623 30 A CB -0.642 18.457 19.000 0.166 0.000 0.826 30 A HN 0.631 nan 8.150 nan 0.000 0.444 31 E N -0.268 119.982 120.200 0.084 0.000 2.058 31 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 31 E C 1.998 178.601 176.600 0.005 0.000 0.997 31 E CA 1.507 57.932 56.400 0.041 0.000 0.801 31 E CB -0.256 29.449 29.700 0.010 0.000 0.746 31 E HN 0.743 nan 8.360 nan 0.000 0.450 32 E N 0.682 120.889 120.200 0.012 0.000 2.130 32 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 32 E C 1.756 178.345 176.600 -0.020 0.000 0.998 32 E CA 1.084 57.482 56.400 -0.003 0.000 0.806 32 E CB -0.055 29.650 29.700 0.009 0.000 0.738 32 E HN 0.306 nan 8.360 nan 0.000 0.459 33 Q N -0.948 118.854 119.800 0.003 0.000 2.365 33 Q HA 0.111 4.451 4.340 -0.000 0.000 0.203 33 Q C 0.777 176.626 176.000 -0.252 0.000 0.929 33 Q CA 0.391 56.179 55.803 -0.025 0.000 0.948 33 Q CB 0.957 29.759 28.738 0.106 0.000 1.043 33 Q HN 0.394 nan 8.270 nan 0.000 0.505 34 G N -0.000 108.632 108.800 -0.279 0.000 2.159 34 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.227 34 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.227 34 G C -0.635 173.863 174.900 -0.670 0.000 0.986 34 G CA -0.545 44.265 45.100 -0.484 0.000 0.651 34 G HN 0.287 nan 8.290 nan 0.000 0.523 35 Y N 1.794 122.080 120.300 -0.023 0.000 2.388 35 Y HA 0.505 5.055 4.550 0.000 0.000 0.328 35 Y C -0.102 175.824 175.900 0.044 0.000 0.963 35 Y CA -1.561 56.535 58.100 -0.008 0.000 1.240 35 Y CB 1.148 39.609 38.460 0.002 0.000 1.118 35 Y HN 0.006 nan 8.280 nan 0.000 0.484 36 D N 4.254 124.755 120.400 0.169 0.000 2.308 36 D HA 0.397 5.037 4.640 -0.000 0.000 0.251 36 D C -0.298 176.118 176.300 0.193 0.000 1.127 36 D CA 0.166 54.266 54.000 0.165 0.000 0.876 36 D CB 1.406 42.286 40.800 0.134 0.000 1.176 36 D HN 0.451 nan 8.370 nan 0.000 0.446 37 L N 2.824 124.154 121.223 0.178 0.000 2.323 37 L HA 0.430 4.770 4.340 -0.000 0.000 0.265 37 L C -2.200 174.739 176.870 0.115 0.000 1.012 37 L CA -2.034 52.863 54.840 0.096 0.000 0.820 37 L CB 2.120 44.212 42.059 0.055 0.000 1.334 37 L HN 0.139 nan 8.230 nan 0.000 0.427 38 P HA 0.240 nan 4.420 nan 0.000 0.268 38 P C -1.193 176.160 177.300 0.088 0.000 1.205 38 P CA 0.206 63.274 63.100 -0.053 0.000 0.771 38 P CB 0.410 32.014 31.700 -0.161 0.000 0.858 39 F N -1.288 118.612 119.950 -0.084 0.000 2.741 39 F HA 0.634 5.161 4.527 -0.000 0.000 0.311 39 F C -0.032 175.723 175.800 -0.074 0.000 1.149 39 F CA -0.747 57.201 58.000 -0.086 0.000 0.930 39 F CB 0.612 39.569 39.000 -0.073 0.000 1.312 39 F HN 0.275 nan 8.300 nan 0.000 0.450 40 S N -0.109 115.630 115.700 0.065 0.000 4.640 40 S HA 0.053 4.523 4.470 -0.000 0.000 0.157 40 S C 1.724 176.393 174.600 0.115 0.000 0.963 40 S CA 0.705 58.885 58.200 -0.033 0.000 1.235 40 S CB -0.505 62.640 63.200 -0.091 0.000 1.848 40 S HN 1.364 nan 8.310 nan 0.000 0.751 41 C N 2.960 122.290 119.300 0.050 0.000 2.425 41 C HA 0.396 4.856 4.460 -0.000 0.000 0.277 41 C C 1.565 176.587 174.990 0.054 0.000 1.280 41 C CA 1.134 60.174 59.018 0.036 0.000 1.744 41 C CB -1.765 25.965 27.740 -0.016 0.000 1.989 41 C HN 0.804 nan 8.230 nan 0.000 0.491 42 R N -0.344 120.188 120.500 0.052 0.000 3.863 42 R HA -0.209 4.131 4.340 -0.000 0.000 0.313 42 R C 0.611 176.867 176.300 -0.074 0.000 1.202 42 R CA 0.663 56.741 56.100 -0.036 0.000 0.852 42 R CB -1.940 28.316 30.300 -0.073 0.000 1.292 42 R HN 0.870 nan 8.270 nan 0.000 0.519 43 A N -0.786 121.998 122.820 -0.060 0.000 2.624 43 A HA 0.522 4.842 4.320 -0.000 0.000 0.287 43 A C 1.256 178.799 177.584 -0.068 0.000 1.087 43 A CA 0.765 52.767 52.037 -0.058 0.000 0.964 43 A CB 0.871 19.862 19.000 -0.015 0.000 1.231 43 A HN 0.764 nan 8.150 nan 0.000 0.551 44 G N -1.432 107.311 108.800 -0.096 0.000 2.148 44 G HA2 0.026 3.986 3.960 -0.000 0.000 0.254 44 G HA3 0.026 3.986 3.960 -0.000 0.000 0.254 44 G C 0.704 175.611 174.900 0.012 0.000 0.981 44 G CA 0.443 45.505 45.100 -0.063 0.000 0.670 44 G HN 1.764 nan 8.290 nan 0.000 0.528 45 A N -0.888 121.929 122.820 -0.005 0.000 2.631 45 A HA 0.697 5.017 4.320 -0.000 0.000 0.294 45 A C 0.948 178.504 177.584 -0.046 0.000 1.156 45 A CA 1.155 53.231 52.037 0.065 0.000 0.963 45 A CB -0.446 18.591 19.000 0.061 0.000 1.202 45 A HN 2.059 nan 8.150 nan 0.000 0.523 46 C N -2.540 116.561 119.300 -0.332 0.000 3.292 46 C HA 0.819 5.279 4.460 -0.000 0.000 0.369 46 C C 1.084 175.414 174.990 -1.100 0.000 1.664 46 C CA 0.364 58.940 59.018 -0.737 0.000 1.204 46 C CB 1.135 28.673 27.740 -0.337 0.000 1.978 46 C HN 0.688 nan 8.230 nan 0.000 0.435 47 S N -1.156 113.989 115.700 -0.925 0.000 2.603 47 S HA 0.135 4.605 4.470 -0.000 0.000 0.232 47 S C 0.889 175.326 174.600 -0.272 0.000 1.016 47 S CA 0.768 58.607 58.200 -0.603 0.000 0.976 47 S CB -0.475 62.430 63.200 -0.491 0.000 0.921 47 S HN 0.903 nan 8.310 nan 0.000 0.516 48 T N 2.359 116.774 114.554 -0.233 0.000 2.737 48 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 48 T C 1.887 176.527 174.700 -0.099 0.000 1.040 48 T CA 1.788 63.804 62.100 -0.140 0.000 1.142 48 T CB -0.903 67.891 68.868 -0.123 0.000 0.861 48 T HN 0.895 nan 8.240 nan 0.000 0.456 49 C N 1.750 121.001 119.300 -0.082 0.000 2.625 49 C HA 0.784 5.244 4.460 -0.000 0.000 0.285 49 C C 1.276 176.236 174.990 -0.049 0.000 1.279 49 C CA -1.747 57.239 59.018 -0.054 0.000 1.698 49 C CB -1.953 25.770 27.740 -0.028 0.000 1.821 49 C HN 0.462 nan 8.230 nan 0.000 0.600 50 A N 1.023 123.819 122.820 -0.040 0.000 2.540 50 A HA 0.531 4.851 4.320 -0.000 0.000 0.239 50 A C 0.717 178.341 177.584 0.067 0.000 1.061 50 A CA 1.035 53.091 52.037 0.032 0.000 0.758 50 A CB -0.334 18.692 19.000 0.043 0.000 0.991 50 A HN 1.126 nan 8.150 nan 0.000 0.502 51 G N 0.538 109.405 108.800 0.112 0.000 2.733 51 G HA2 0.595 4.555 3.960 -0.000 0.000 0.288 51 G HA3 0.595 4.555 3.960 -0.000 0.000 0.288 51 G C -1.069 173.893 174.900 0.103 0.000 1.373 51 G CA -0.651 44.504 45.100 0.093 0.000 0.895 51 G HN 0.781 nan 8.290 nan 0.000 0.479 52 K N 0.692 121.091 120.400 -0.002 0.000 2.471 52 K HA 0.447 4.767 4.320 -0.000 0.000 0.252 52 K C -0.592 175.924 176.600 -0.140 0.000 0.938 52 K CA -0.658 55.519 56.287 -0.184 0.000 0.796 52 K CB 1.671 33.975 32.500 -0.326 0.000 1.161 52 K HN 0.382 nan 8.250 nan 0.000 0.425 53 L N 4.319 125.452 121.223 -0.149 0.000 2.453 53 L HA 0.035 4.375 4.340 -0.000 0.000 0.272 53 L C 1.112 177.922 176.870 -0.100 0.000 1.182 53 L CA -0.231 54.549 54.840 -0.100 0.000 0.858 53 L CB 1.086 43.093 42.059 -0.087 0.000 1.120 53 L HN 0.575 nan 8.230 nan 0.000 0.474 54 V N 1.052 120.924 119.914 -0.070 0.000 2.690 54 V HA 0.079 4.199 4.120 -0.000 0.000 0.240 54 V C 0.585 176.650 176.094 -0.049 0.000 1.078 54 V CA 1.096 63.361 62.300 -0.058 0.000 1.102 54 V CB 0.816 32.612 31.823 -0.046 0.000 0.800 54 V HN 0.920 nan 8.190 nan 0.000 0.479 55 S N -1.723 113.950 115.700 -0.044 0.000 2.565 55 S HA 0.740 5.210 4.470 -0.000 0.000 0.269 55 S C -0.323 174.250 174.600 -0.045 0.000 1.153 55 S CA -0.085 58.091 58.200 -0.040 0.000 0.835 55 S CB 1.805 64.987 63.200 -0.031 0.000 1.122 55 S HN 1.591 nan 8.310 nan 0.000 0.462 56 G N 0.543 109.313 108.800 -0.050 0.000 2.655 56 G HA2 0.370 4.330 3.960 -0.000 0.000 0.680 56 G HA3 0.370 4.330 3.960 -0.000 0.000 0.680 56 G C -0.407 174.447 174.900 -0.075 0.000 1.302 56 G CA -0.067 44.991 45.100 -0.071 0.000 0.872 56 G HN 2.235 nan 8.290 nan 0.000 0.540 57 T N -2.824 111.667 114.554 -0.105 0.000 2.916 57 T HA 0.964 5.314 4.350 -0.000 0.000 0.292 57 T C 0.119 174.765 174.700 -0.090 0.000 1.055 57 T CA 0.054 62.103 62.100 -0.085 0.000 1.009 57 T CB 1.842 70.661 68.868 -0.082 0.000 1.118 57 T HN 2.342 nan 8.240 nan 0.000 0.497 58 V N -1.568 118.323 119.914 -0.038 0.000 3.130 58 V HA 0.862 4.982 4.120 -0.000 0.000 0.310 58 V C -1.759 174.362 176.094 0.044 0.000 1.158 58 V CA -1.043 61.259 62.300 0.004 0.000 1.029 58 V CB 2.043 33.878 31.823 0.019 0.000 1.057 58 V HN 1.056 nan 8.190 nan 0.000 0.436 59 D N 2.017 122.486 120.400 0.115 0.000 2.440 59 D HA 0.408 5.048 4.640 -0.000 0.000 0.239 59 D C 0.042 176.446 176.300 0.172 0.000 1.084 59 D CA -0.168 53.923 54.000 0.151 0.000 0.843 59 D CB 1.831 42.747 40.800 0.194 0.000 1.097 59 D HN 0.866 nan 8.370 nan 0.000 0.531 60 Q N 2.092 121.953 119.800 0.101 0.000 2.155 60 Q HA 0.147 4.487 4.340 -0.000 0.000 0.273 60 Q C 0.715 176.752 176.000 0.061 0.000 0.857 60 Q CA -0.387 55.449 55.803 0.055 0.000 1.116 60 Q CB 0.294 29.038 28.738 0.010 0.000 1.209 60 Q HN 0.290 nan 8.270 nan 0.000 0.460 61 S N 0.450 116.212 115.700 0.103 0.000 2.423 61 S HA -0.242 4.228 4.470 -0.000 0.000 0.238 61 S C 1.033 175.680 174.600 0.079 0.000 1.028 61 S CA 1.724 59.979 58.200 0.091 0.000 1.000 61 S CB -0.291 62.974 63.200 0.108 0.000 0.797 61 S HN 0.466 nan 8.310 nan 0.000 0.487 62 D N 1.534 121.983 120.400 0.083 0.000 2.355 62 D HA 0.057 4.697 4.640 -0.000 0.000 0.218 62 D C 0.971 177.280 176.300 0.014 0.000 1.004 62 D CA 0.443 54.477 54.000 0.057 0.000 0.880 62 D CB -0.206 40.636 40.800 0.069 0.000 0.911 62 D HN 0.882 nan 8.370 nan 0.000 0.528 63 Q N 0.461 120.265 119.800 0.006 0.000 2.417 63 Q HA 0.242 4.582 4.340 -0.000 0.000 0.241 63 Q C 0.765 176.792 176.000 0.044 0.000 1.008 63 Q CA 0.011 55.822 55.803 0.013 0.000 0.901 63 Q CB 1.127 29.878 28.738 0.022 0.000 1.259 63 Q HN -0.095 nan 8.270 nan 0.000 0.489 64 S N 0.324 116.069 115.700 0.075 0.000 2.684 64 S HA 0.107 4.577 4.470 -0.000 0.000 0.268 64 S C 0.801 175.463 174.600 0.103 0.000 1.075 64 S CA -0.286 57.958 58.200 0.073 0.000 1.184 64 S CB -0.386 62.850 63.200 0.059 0.000 1.129 64 S HN 0.600 nan 8.310 nan 0.000 0.630 65 F N 3.091 123.034 119.950 -0.013 0.000 2.149 65 F HA 0.459 4.986 4.527 -0.000 0.000 0.294 65 F C 0.551 176.345 175.800 -0.009 0.000 1.095 65 F CA 0.307 58.300 58.000 -0.012 0.000 1.276 65 F CB -0.093 38.897 39.000 -0.017 0.000 1.023 65 F HN 0.062 nan 8.300 nan 0.000 0.480 66 L N 2.015 123.300 121.223 0.103 0.000 2.456 66 L HA 0.105 4.445 4.340 -0.000 0.000 0.272 66 L C -0.134 176.695 176.870 -0.069 0.000 1.189 66 L CA -0.577 54.266 54.840 0.005 0.000 0.846 66 L CB 0.055 42.183 42.059 0.115 0.000 1.111 66 L HN 0.253 nan 8.230 nan 0.000 0.475 67 D N 0.176 120.518 120.400 -0.097 0.000 2.423 67 D HA 0.066 4.706 4.640 -0.000 0.000 0.255 67 D C 0.367 176.656 176.300 -0.018 0.000 1.174 67 D CA -0.597 53.359 54.000 -0.074 0.000 1.008 67 D CB 0.675 41.418 40.800 -0.096 0.000 1.101 67 D HN 0.353 nan 8.370 nan 0.000 0.516 68 D N -0.518 119.874 120.400 -0.014 0.000 2.149 68 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 68 D C 1.156 177.467 176.300 0.019 0.000 0.990 68 D CA 1.044 55.047 54.000 0.005 0.000 0.839 68 D CB -0.134 40.665 40.800 -0.001 0.000 0.948 68 D HN 0.425 nan 8.370 nan 0.000 0.460 69 D N 0.477 120.884 120.400 0.011 0.000 2.144 69 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 69 D C 2.083 178.425 176.300 0.070 0.000 0.978 69 D CA 0.675 54.691 54.000 0.027 0.000 0.833 69 D CB -0.167 40.637 40.800 0.006 0.000 0.961 69 D HN 0.350 nan 8.370 nan 0.000 0.470 70 Q N 0.117 119.963 119.800 0.077 0.000 2.079 70 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 70 Q C 2.428 178.566 176.000 0.229 0.000 0.974 70 Q CA 0.676 56.582 55.803 0.171 0.000 0.840 70 Q CB 0.045 28.837 28.738 0.090 0.000 0.898 70 Q HN 0.310 nan 8.270 nan 0.000 0.430 71 I N 0.700 121.347 120.570 0.129 0.000 2.226 71 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 71 I C 2.473 178.633 176.117 0.071 0.000 1.100 71 I CA 0.988 62.350 61.300 0.103 0.000 1.374 71 I CB -0.166 37.873 38.000 0.064 0.000 1.057 71 I HN 0.240 nan 8.210 nan 0.000 0.413 72 E N 0.924 121.160 120.200 0.061 0.000 2.118 72 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 72 E C 2.187 178.806 176.600 0.032 0.000 0.992 72 E CA 1.440 57.862 56.400 0.037 0.000 0.804 72 E CB -0.015 29.704 29.700 0.032 0.000 0.741 72 E HN 0.500 nan 8.360 nan 0.000 0.458 73 A N -0.303 122.561 122.820 0.075 0.000 2.172 73 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 73 A C 1.658 179.177 177.584 -0.109 0.000 1.154 73 A CA 1.431 53.500 52.037 0.054 0.000 0.701 73 A CB -0.231 18.898 19.000 0.216 0.000 0.789 73 A HN 0.391 nan 8.150 nan 0.000 0.465 74 G N -3.082 105.662 108.800 -0.092 0.000 2.148 74 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.203 74 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.203 74 G C -0.101 174.647 174.900 -0.253 0.000 0.993 74 G CA -0.035 44.954 45.100 -0.184 0.000 0.661 74 G HN 0.370 nan 8.290 nan 0.000 0.518 75 Y N -0.265 120.051 120.300 0.026 0.000 2.346 75 Y HA 0.539 5.089 4.550 -0.000 0.000 0.330 75 Y C 0.769 176.685 175.900 0.026 0.000 1.178 75 Y CA -0.369 57.750 58.100 0.033 0.000 1.331 75 Y CB 1.608 40.101 38.460 0.055 0.000 1.253 75 Y HN 0.079 nan 8.280 nan 0.000 0.529 76 V N 4.455 124.474 119.914 0.175 0.000 2.760 76 V HA 0.291 4.411 4.120 -0.000 0.000 0.309 76 V C -0.685 175.450 176.094 0.068 0.000 1.077 76 V CA -1.148 61.204 62.300 0.087 0.000 0.910 76 V CB 2.164 34.006 31.823 0.032 0.000 1.008 76 V HN 0.534 nan 8.190 nan 0.000 0.424 77 L N 4.181 125.418 121.223 0.024 0.000 2.282 77 L HA 0.250 4.590 4.340 -0.000 0.000 0.287 77 L C 1.797 178.616 176.870 -0.086 0.000 1.075 77 L CA -0.166 54.657 54.840 -0.027 0.000 0.839 77 L CB 1.374 43.410 42.059 -0.038 0.000 1.219 77 L HN 0.978 nan 8.230 nan 0.000 0.434 78 T N -2.749 111.763 114.554 -0.070 0.000 2.849 78 T HA -0.220 4.130 4.350 -0.000 0.000 0.270 78 T C 1.805 176.407 174.700 -0.162 0.000 1.066 78 T CA 1.271 63.321 62.100 -0.083 0.000 1.130 78 T CB -0.536 68.308 68.868 -0.040 0.000 0.864 78 T HN 0.839 nan 8.240 nan 0.000 0.481 79 C N 1.637 120.813 119.300 -0.207 0.000 2.432 79 C HA 0.313 4.773 4.460 -0.000 0.000 0.282 79 C C 1.958 176.521 174.990 -0.711 0.000 1.388 79 C CA 0.008 58.835 59.018 -0.319 0.000 1.777 79 C CB -1.641 25.958 27.740 -0.235 0.000 1.882 79 C HN 0.599 nan 8.230 nan 0.000 0.520 80 V N -2.207 117.260 119.914 -0.744 0.000 3.111 80 V HA 0.709 4.829 4.120 -0.000 0.000 0.343 80 V C 0.409 176.058 176.094 -0.741 0.000 1.417 80 V CA 0.220 61.765 62.300 -1.258 0.000 1.142 80 V CB -1.043 30.380 31.823 -0.666 0.000 1.114 80 V HN 0.594 nan 8.190 nan 0.000 0.520 81 A N 0.285 122.854 122.820 -0.417 0.000 2.304 81 A HA 0.869 5.189 4.320 -0.000 0.000 0.323 81 A C -1.145 176.434 177.584 -0.009 0.000 1.195 81 A CA -0.475 51.481 52.037 -0.135 0.000 0.826 81 A CB 0.748 19.715 19.000 -0.055 0.000 1.184 81 A HN 0.410 nan 8.150 nan 0.000 0.496 82 Y N 2.735 123.167 120.300 0.219 0.000 2.361 82 Y HA 0.490 5.040 4.550 -0.000 0.000 0.332 82 Y C -2.041 173.909 175.900 0.082 0.000 1.101 82 Y CA -2.498 55.705 58.100 0.171 0.000 1.137 82 Y CB 1.288 39.829 38.460 0.136 0.000 1.207 82 Y HN 0.474 nan 8.280 nan 0.000 0.463 83 P HA 0.169 nan 4.420 nan 0.000 0.282 83 P C 0.193 177.410 177.300 -0.139 0.000 1.249 83 P CA -0.458 62.659 63.100 0.028 0.000 0.806 83 P CB 1.319 33.050 31.700 0.052 0.000 0.984 84 T N -2.522 111.809 114.554 -0.372 0.000 3.084 84 T HA 0.367 4.717 4.350 -0.000 0.000 0.270 84 T C 0.402 174.574 174.700 -0.880 0.000 1.008 84 T CA -0.092 61.737 62.100 -0.452 0.000 0.900 84 T CB -0.455 68.325 68.868 -0.146 0.000 1.084 84 T HN 0.626 nan 8.240 nan 0.000 0.538 85 S N -0.211 114.715 115.700 -1.290 0.000 2.656 85 S HA 0.433 4.903 4.470 -0.000 0.000 0.265 85 S C -2.227 171.973 174.600 -0.667 0.000 1.132 85 S CA -0.958 56.638 58.200 -1.008 0.000 0.819 85 S CB 0.597 63.580 63.200 -0.361 0.000 1.119 85 S HN 0.011 nan 8.310 nan 0.000 0.476 86 D N 0.464 120.782 120.400 -0.137 0.000 2.414 86 D HA 0.568 5.208 4.640 -0.000 0.000 0.242 86 D C -0.401 175.873 176.300 -0.043 0.000 1.129 86 D CA 0.269 54.288 54.000 0.032 0.000 0.885 86 D CB 1.180 42.036 40.800 0.092 0.000 1.198 86 D HN 0.510 nan 8.370 nan 0.000 0.437 87 V N 1.737 121.645 119.914 -0.011 0.000 2.925 87 V HA 0.376 4.496 4.120 -0.000 0.000 0.311 87 V C -0.333 175.756 176.094 -0.009 0.000 1.104 87 V CA -0.855 61.430 62.300 -0.026 0.000 0.954 87 V CB 2.544 34.349 31.823 -0.031 0.000 1.022 87 V HN 0.239 nan 8.190 nan 0.000 0.427 88 V N 5.196 125.098 119.914 -0.021 0.000 2.409 88 V HA 0.615 4.735 4.120 -0.000 0.000 0.291 88 V C -0.477 175.600 176.094 -0.028 0.000 1.020 88 V CA -0.411 61.877 62.300 -0.021 0.000 0.848 88 V CB 1.571 33.380 31.823 -0.023 0.000 0.990 88 V HN 0.718 nan 8.190 nan 0.000 0.430 89 I N 3.722 124.277 120.570 -0.024 0.000 2.686 89 I HA 0.508 4.678 4.170 -0.000 0.000 0.295 89 I C -0.676 175.432 176.117 -0.015 0.000 1.114 89 I CA -0.454 60.832 61.300 -0.024 0.000 1.038 89 I CB 2.493 40.485 38.000 -0.014 0.000 1.238 89 I HN 0.630 nan 8.210 nan 0.000 0.420 90 Q N 5.222 125.014 119.800 -0.013 0.000 2.274 90 Q HA 0.370 4.710 4.340 -0.000 0.000 0.256 90 Q C -0.295 175.736 176.000 0.052 0.000 0.927 90 Q CA -0.678 55.133 55.803 0.012 0.000 0.939 90 Q CB 1.619 30.359 28.738 0.004 0.000 1.201 90 Q HN 0.705 nan 8.270 nan 0.000 0.426 91 T N -1.828 112.788 114.554 0.103 0.000 2.862 91 T HA 0.267 4.617 4.350 -0.000 0.000 0.276 91 T C -0.098 174.752 174.700 0.249 0.000 0.974 91 T CA -0.619 61.566 62.100 0.142 0.000 0.966 91 T CB 0.440 69.419 68.868 0.184 0.000 1.072 91 T HN 0.843 nan 8.240 nan 0.000 0.538 92 H N -1.037 118.054 119.070 0.035 0.000 2.826 92 H HA -0.070 4.486 4.556 -0.000 0.000 0.306 92 H C 0.142 175.490 175.328 0.033 0.000 1.235 92 H CA 0.545 56.609 56.048 0.027 0.000 1.150 92 H CB -1.424 28.348 29.762 0.018 0.000 1.409 92 H HN 0.391 nan 8.280 nan 0.000 0.420 93 K N 0.340 120.819 120.400 0.131 0.000 2.437 93 K HA 0.069 4.389 4.320 -0.000 0.000 0.205 93 K C 1.694 178.340 176.600 0.078 0.000 1.026 93 K CA 0.402 56.777 56.287 0.147 0.000 1.153 93 K CB 0.483 33.138 32.500 0.258 0.000 0.863 93 K HN 0.659 nan 8.250 nan 0.000 0.502 94 E N 1.934 122.149 120.200 0.025 0.000 2.086 94 E HA -0.239 4.111 4.350 -0.000 0.000 0.200 94 E C 1.193 177.760 176.600 -0.055 0.000 1.012 94 E CA 1.645 58.026 56.400 -0.032 0.000 0.812 94 E CB 0.182 29.855 29.700 -0.045 0.000 0.743 94 E HN 0.152 nan 8.360 nan 0.000 0.453 95 K N 0.101 120.475 120.400 -0.043 0.000 2.211 95 K HA -0.168 4.152 4.320 -0.000 0.000 0.204 95 K C 1.564 178.079 176.600 -0.142 0.000 1.047 95 K CA 1.430 57.670 56.287 -0.079 0.000 0.935 95 K CB -0.020 32.446 32.500 -0.056 0.000 0.728 95 K HN 0.199 nan 8.250 nan 0.000 0.452 96 D N 0.449 120.783 120.400 -0.110 0.000 2.310 96 D HA -0.040 4.600 4.640 -0.000 0.000 0.212 96 D C 0.368 176.522 176.300 -0.243 0.000 0.965 96 D CA 0.745 54.658 54.000 -0.145 0.000 0.879 96 D CB 0.039 40.839 40.800 0.000 0.000 0.921 96 D HN 0.140 nan 8.370 nan 0.000 0.510 97 L N 0.632 121.729 121.223 -0.209 0.000 2.399 97 L HA 0.293 4.633 4.340 -0.000 0.000 0.266 97 L C -0.236 176.679 176.870 0.075 0.000 1.114 97 L CA -0.852 53.940 54.840 -0.080 0.000 0.804 97 L CB 0.638 42.670 42.059 -0.044 0.000 1.146 97 L HN -0.018 nan 8.230 nan 0.000 0.451 98 Y N 0.000 120.269 120.300 -0.052 0.000 2.660 98 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 98 Y CA 0.000 58.084 58.100 -0.026 0.000 1.940 98 Y CB 0.000 38.447 38.460 -0.022 0.000 1.050 98 Y HN 0.000 nan 8.280 nan 0.000 0.758