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 4fxc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATYKVTLINE AEGINETIDC DDDTYILDAA EEAGLDLPYS CRAGACSTCA DATA SEQUENCE GTITSGTIDQ SDQSFLDDDQ IEAGYVLTCV AYPTSDCTIK THQEEGLY 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 0.000 177.493 177.584 -0.151 0.000 1.274 1 A CA 0.000 51.985 52.037 -0.086 0.000 0.836 1 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 2 T N -1.113 113.306 114.554 -0.225 0.000 3.550 2 T HA 0.307 4.657 4.350 0.000 0.000 0.186 2 T C -0.604 173.886 174.700 -0.350 0.000 0.864 2 T CA 0.338 62.189 62.100 -0.415 0.000 0.981 2 T CB -0.520 67.888 68.868 -0.767 0.000 1.099 2 T HN 0.522 nan 8.240 nan 0.000 0.308 3 Y N 2.856 123.165 120.300 0.015 0.000 2.319 3 Y HA 0.547 5.097 4.550 0.000 0.000 0.328 3 Y C 0.455 176.364 175.900 0.015 0.000 1.133 3 Y CA -1.403 56.707 58.100 0.017 0.000 1.265 3 Y CB 0.409 38.884 38.460 0.025 0.000 1.218 3 Y HN -0.113 nan 8.280 nan 0.000 0.508 4 K N 3.224 123.740 120.400 0.195 0.000 2.263 4 K HA 0.344 4.664 4.320 0.000 0.000 0.282 4 K C -0.725 175.933 176.600 0.097 0.000 1.089 4 K CA -0.496 55.854 56.287 0.106 0.000 0.907 4 K CB 1.475 34.019 32.500 0.074 0.000 1.148 4 K HN 0.484 nan 8.250 nan 0.000 0.470 5 V N 3.202 123.165 119.914 0.082 0.000 2.370 5 V HA 0.329 4.449 4.120 0.000 0.000 0.283 5 V C -0.537 175.581 176.094 0.040 0.000 1.023 5 V CA -0.247 62.088 62.300 0.058 0.000 0.857 5 V CB 1.467 33.331 31.823 0.068 0.000 0.985 5 V HN 0.748 nan 8.190 nan 0.000 0.443 6 T N 8.514 123.085 114.554 0.028 0.000 2.882 6 T HA 0.587 4.938 4.350 0.000 0.000 0.287 6 T C -0.378 174.336 174.700 0.023 0.000 0.992 6 T CA -0.260 61.854 62.100 0.024 0.000 1.076 6 T CB 0.940 69.819 68.868 0.018 0.000 0.961 6 T HN 0.596 nan 8.240 nan 0.000 0.490 7 L N 4.368 125.607 121.223 0.026 0.000 2.372 7 L HA 0.624 4.964 4.340 0.000 0.000 0.274 7 L C -0.860 176.032 176.870 0.037 0.000 0.988 7 L CA -0.725 54.135 54.840 0.032 0.000 0.833 7 L CB 1.222 43.301 42.059 0.035 0.000 1.236 7 L HN 0.533 nan 8.230 nan 0.000 0.410 8 I N 2.250 122.843 120.570 0.040 0.000 2.619 8 I HA 0.408 4.578 4.170 0.000 0.000 0.292 8 I C -0.792 175.349 176.117 0.039 0.000 1.100 8 I CA -0.580 60.740 61.300 0.033 0.000 1.043 8 I CB 2.434 40.445 38.000 0.019 0.000 1.239 8 I HN 0.475 nan 8.210 nan 0.000 0.420 9 N N 3.226 121.939 118.700 0.021 0.000 2.751 9 N HA 0.173 4.913 4.740 0.000 0.000 0.234 9 N C 0.451 175.941 175.510 -0.032 0.000 1.403 9 N CA -0.183 52.865 53.050 -0.003 0.000 0.747 9 N CB 0.815 39.283 38.487 -0.031 0.000 1.326 9 N HN 0.606 nan 8.380 nan 0.000 0.532 10 E N 0.881 121.071 120.200 -0.017 0.000 2.197 10 E HA -0.219 4.131 4.350 0.000 0.000 0.205 10 E C 0.118 176.699 176.600 -0.032 0.000 1.029 10 E CA 1.353 57.742 56.400 -0.019 0.000 0.828 10 E CB 0.059 29.752 29.700 -0.012 0.000 0.737 10 E HN 0.532 nan 8.360 nan 0.000 0.464 11 A N 0.690 123.483 122.820 -0.044 0.000 2.880 11 A HA 0.314 4.634 4.320 0.000 0.000 0.328 11 A C 0.069 177.594 177.584 -0.098 0.000 1.440 11 A CA -0.130 51.874 52.037 -0.055 0.000 1.068 11 A CB 0.264 19.238 19.000 -0.044 0.000 1.163 11 A HN 0.113 nan 8.150 nan 0.000 0.510 12 E N -0.206 119.933 120.200 -0.100 0.000 1.428 12 E HA 0.111 4.461 4.350 0.000 0.000 0.193 12 E C 0.999 177.554 176.600 -0.074 0.000 0.800 12 E CA 1.352 57.665 56.400 -0.144 0.000 1.037 12 E CB -0.762 28.752 29.700 -0.310 0.000 4.011 12 E HN 1.434 nan 8.360 nan 0.000 0.600 13 G N 0.892 109.666 108.800 -0.044 0.000 2.579 13 G HA2 -0.345 3.615 3.960 0.000 0.000 0.222 13 G HA3 -0.345 3.615 3.960 0.000 0.000 0.222 13 G C 0.244 175.142 174.900 -0.003 0.000 1.201 13 G CA -0.068 45.022 45.100 -0.018 0.000 0.710 13 G HN 0.188 nan 8.290 nan 0.000 0.516 14 I N 2.442 123.016 120.570 0.007 0.000 3.311 14 I HA 0.143 4.313 4.170 0.000 0.000 0.304 14 I C 0.729 176.860 176.117 0.023 0.000 1.245 14 I CA 1.188 62.506 61.300 0.030 0.000 1.369 14 I CB -0.014 38.028 38.000 0.069 0.000 1.433 14 I HN 0.400 nan 8.210 nan 0.000 0.525 15 N N 4.318 123.029 118.700 0.019 0.000 2.604 15 N HA 0.128 4.868 4.740 0.000 0.000 0.284 15 N C -0.282 175.238 175.510 0.016 0.000 1.716 15 N CA -0.331 52.728 53.050 0.016 0.000 0.859 15 N CB 0.346 38.838 38.487 0.009 0.000 1.403 15 N HN 0.571 nan 8.380 nan 0.000 0.501 16 E N -0.637 119.575 120.200 0.020 0.000 2.322 16 E HA 0.550 4.900 4.350 0.000 0.000 0.257 16 E C -0.748 175.864 176.600 0.020 0.000 1.155 16 E CA -0.164 56.247 56.400 0.018 0.000 0.936 16 E CB 0.793 30.505 29.700 0.020 0.000 1.130 16 E HN 0.145 nan 8.360 nan 0.000 0.465 17 T N 1.777 116.343 114.554 0.019 0.000 3.050 17 T HA 0.440 4.790 4.350 0.000 0.000 0.310 17 T C -1.074 173.640 174.700 0.024 0.000 0.978 17 T CA -0.501 61.613 62.100 0.023 0.000 1.013 17 T CB 0.444 69.324 68.868 0.021 0.000 1.000 17 T HN 0.280 nan 8.240 nan 0.000 0.447 18 I N 2.312 122.899 120.570 0.029 0.000 2.648 18 I HA 0.484 4.654 4.170 0.000 0.000 0.304 18 I C -0.631 175.509 176.117 0.038 0.000 1.009 18 I CA -0.699 60.618 61.300 0.028 0.000 1.114 18 I CB 1.846 39.860 38.000 0.025 0.000 1.293 18 I HN 0.489 nan 8.210 nan 0.000 0.449 19 D N 4.220 124.638 120.400 0.030 0.000 2.210 19 D HA 0.458 5.098 4.640 0.000 0.000 0.249 19 D C -0.912 175.408 176.300 0.034 0.000 1.078 19 D CA 0.196 54.215 54.000 0.032 0.000 0.875 19 D CB 1.196 42.003 40.800 0.011 0.000 1.175 19 D HN 0.470 nan 8.370 nan 0.000 0.440 20 C N 1.869 121.201 119.300 0.052 0.000 3.213 20 C HA 0.627 5.087 4.460 0.000 0.000 0.319 20 C C -1.506 173.498 174.990 0.023 0.000 1.386 20 C CA -0.423 58.632 59.018 0.061 0.000 1.494 20 C CB 1.427 29.236 27.740 0.114 0.000 1.905 20 C HN 0.644 nan 8.230 nan 0.000 0.456 21 D N 0.364 120.777 120.400 0.023 0.000 2.533 21 D HA 0.305 4.945 4.640 0.000 0.000 0.247 21 D C -1.266 175.051 176.300 0.029 0.000 1.056 21 D CA -0.259 53.697 54.000 -0.072 0.000 1.054 21 D CB 0.817 41.578 40.800 -0.065 0.000 1.400 21 D HN 0.577 nan 8.370 nan 0.000 0.533 22 D N 0.139 120.523 120.400 -0.027 0.000 2.994 22 D HA 0.183 4.823 4.640 0.000 0.000 0.240 22 D C -0.434 175.848 176.300 -0.029 0.000 1.195 22 D CA -0.151 53.913 54.000 0.106 0.000 0.957 22 D CB -0.297 40.581 40.800 0.130 0.000 1.105 22 D HN 0.401 nan 8.370 nan 0.000 0.477 23 D N -0.839 119.614 120.400 0.088 0.000 2.902 23 D HA -0.042 4.598 4.640 0.000 0.000 0.331 23 D C -0.868 175.551 176.300 0.198 0.000 1.519 23 D CA -0.197 53.830 54.000 0.044 0.000 0.925 23 D CB -0.630 40.116 40.800 -0.091 0.000 1.620 23 D HN 0.025 nan 8.370 nan 0.000 0.390 24 T N 1.158 115.834 114.554 0.203 0.000 2.812 24 T HA 0.339 4.689 4.350 0.000 0.000 0.282 24 T C -0.832 173.881 174.700 0.022 0.000 0.990 24 T CA -0.379 61.755 62.100 0.056 0.000 0.960 24 T CB 0.984 69.880 68.868 0.046 0.000 0.948 24 T HN -0.102 nan 8.240 nan 0.000 0.438 25 Y N 2.991 123.209 120.300 -0.137 0.000 2.569 25 Y HA 0.140 4.690 4.550 0.001 0.000 0.332 25 Y C 1.860 177.676 175.900 -0.140 0.000 1.120 25 Y CA -1.398 56.534 58.100 -0.280 0.000 1.416 25 Y CB -0.336 37.951 38.460 -0.288 0.000 1.210 25 Y HN 0.646 nan 8.280 nan 0.000 0.528 26 I N 2.375 122.979 120.570 0.057 0.000 2.229 26 I HA -0.419 3.751 4.170 0.000 0.000 0.250 26 I C 2.243 178.354 176.117 -0.010 0.000 1.096 26 I CA 1.332 62.648 61.300 0.027 0.000 1.358 26 I CB -0.254 37.756 38.000 0.017 0.000 1.047 26 I HN 0.602 nan 8.210 nan 0.000 0.422 27 L N 1.029 122.225 121.223 -0.045 0.000 2.012 27 L HA -0.280 4.060 4.340 0.000 0.000 0.210 27 L C 1.841 178.653 176.870 -0.095 0.000 1.073 27 L CA 2.279 57.060 54.840 -0.098 0.000 0.748 27 L CB -0.567 41.394 42.059 -0.164 0.000 0.891 27 L HN 0.211 nan 8.230 nan 0.000 0.431 28 D N -0.572 119.795 120.400 -0.055 0.000 2.144 28 D HA -0.120 4.520 4.640 0.000 0.000 0.200 28 D C 2.205 178.487 176.300 -0.030 0.000 0.978 28 D CA 1.233 55.203 54.000 -0.051 0.000 0.833 28 D CB -0.258 40.535 40.800 -0.013 0.000 0.961 28 D HN 0.477 nan 8.370 nan 0.000 0.470 29 A N 0.800 123.616 122.820 -0.006 0.000 1.972 29 A HA -0.010 4.310 4.320 0.000 0.000 0.219 29 A C 2.228 179.809 177.584 -0.004 0.000 1.169 29 A CA 1.796 53.835 52.037 0.004 0.000 0.635 29 A CB -0.705 18.310 19.000 0.025 0.000 0.810 29 A HN 0.254 nan 8.150 nan 0.000 0.446 30 A N -0.382 122.429 122.820 -0.015 0.000 1.970 30 A HA -0.032 4.288 4.320 0.000 0.000 0.216 30 A C 1.860 179.430 177.584 -0.024 0.000 1.170 30 A CA 1.330 53.358 52.037 -0.016 0.000 0.645 30 A CB -0.300 18.687 19.000 -0.021 0.000 0.816 30 A HN 0.613 nan 8.150 nan 0.000 0.447 31 E N -0.289 119.883 120.200 -0.048 0.000 2.158 31 E HA -0.104 4.246 4.350 0.000 0.000 0.191 31 E C 1.758 178.339 176.600 -0.031 0.000 0.982 31 E CA 0.646 57.015 56.400 -0.052 0.000 0.823 31 E CB -0.047 29.593 29.700 -0.101 0.000 0.766 31 E HN 0.472 nan 8.360 nan 0.000 0.468 32 E N 0.995 121.179 120.200 -0.025 0.000 2.058 32 E HA -0.181 4.169 4.350 0.000 0.000 0.194 32 E C 2.037 178.632 176.600 -0.008 0.000 0.997 32 E CA 1.130 57.522 56.400 -0.015 0.000 0.801 32 E CB -0.276 29.418 29.700 -0.011 0.000 0.746 32 E HN 0.224 nan 8.360 nan 0.000 0.450 33 A N -0.010 122.807 122.820 -0.006 0.000 2.225 33 A HA 0.031 4.351 4.320 0.000 0.000 0.215 33 A C 1.854 179.439 177.584 0.002 0.000 1.164 33 A CA 1.630 53.667 52.037 0.000 0.000 0.710 33 A CB -0.599 18.403 19.000 0.004 0.000 0.780 33 A HN 0.370 nan 8.150 nan 0.000 0.473 34 G N -2.110 106.690 108.800 0.000 0.000 2.205 34 G HA2 -0.214 3.746 3.960 0.000 0.000 0.261 34 G HA3 -0.214 3.746 3.960 0.000 0.000 0.261 34 G C 0.055 174.962 174.900 0.012 0.000 0.980 34 G CA 0.460 45.564 45.100 0.006 0.000 0.632 34 G HN 1.180 nan 8.290 nan 0.000 0.533 35 L N -0.585 120.646 121.223 0.013 0.000 2.357 35 L HA 0.898 5.239 4.340 0.000 0.000 0.273 35 L C -0.234 176.650 176.870 0.024 0.000 1.080 35 L CA -1.639 53.215 54.840 0.025 0.000 0.803 35 L CB 1.157 43.234 42.059 0.031 0.000 1.174 35 L HN 0.075 nan 8.230 nan 0.000 0.443 36 D N 1.209 121.634 120.400 0.042 0.000 2.440 36 D HA 0.583 5.223 4.640 0.000 0.000 0.239 36 D C -0.878 175.459 176.300 0.062 0.000 1.084 36 D CA -0.256 53.771 54.000 0.046 0.000 0.843 36 D CB 0.940 41.776 40.800 0.060 0.000 1.097 36 D HN 0.405 nan 8.370 nan 0.000 0.531 37 L N 4.244 125.481 121.223 0.024 0.000 2.448 37 L HA 0.587 4.927 4.340 0.000 0.000 0.258 37 L C -1.831 175.050 176.870 0.018 0.000 1.104 37 L CA -2.252 52.568 54.840 -0.034 0.000 0.800 37 L CB 0.193 42.207 42.059 -0.075 0.000 1.241 37 L HN 0.416 nan 8.230 nan 0.000 0.472 38 P HA 0.300 nan 4.420 nan 0.000 0.268 38 P C -1.778 175.599 177.300 0.129 0.000 1.205 38 P CA 0.360 63.432 63.100 -0.047 0.000 0.771 38 P CB 0.338 31.910 31.700 -0.214 0.000 0.858 39 Y N -0.954 119.269 120.300 -0.129 0.000 2.598 39 Y HA 0.458 5.008 4.550 0.000 0.000 0.333 39 Y C -0.094 175.747 175.900 -0.099 0.000 1.196 39 Y CA -0.654 57.372 58.100 -0.122 0.000 1.145 39 Y CB -0.238 38.157 38.460 -0.108 0.000 1.349 39 Y HN 0.357 nan 8.280 nan 0.000 0.469 40 S N 0.246 115.848 115.700 -0.163 0.000 3.730 40 S HA 0.043 4.514 4.470 0.000 0.000 0.218 40 S C 1.529 176.073 174.600 -0.094 0.000 1.053 40 S CA 0.701 58.776 58.200 -0.210 0.000 0.878 40 S CB -0.206 62.900 63.200 -0.158 0.000 1.064 40 S HN 1.509 nan 8.310 nan 0.000 0.583 41 C N 1.444 120.712 119.300 -0.053 0.000 2.512 41 C HA 0.547 5.007 4.460 0.000 0.000 0.276 41 C C 1.533 176.529 174.990 0.010 0.000 1.368 41 C CA 0.551 59.555 59.018 -0.023 0.000 1.755 41 C CB -1.417 26.300 27.740 -0.038 0.000 2.008 41 C HN 0.779 nan 8.230 nan 0.000 0.511 42 R N -0.101 120.410 120.500 0.018 0.000 3.641 42 R HA -0.201 4.139 4.340 0.000 0.000 0.286 42 R C 0.393 176.653 176.300 -0.067 0.000 1.153 42 R CA 0.872 56.966 56.100 -0.009 0.000 0.775 42 R CB -1.526 28.809 30.300 0.059 0.000 1.215 42 R HN 0.980 nan 8.270 nan 0.000 0.474 43 A N -1.466 121.312 122.820 -0.071 0.000 2.665 43 A HA 0.540 4.861 4.320 0.000 0.000 0.268 43 A C 1.317 178.871 177.584 -0.050 0.000 1.044 43 A CA 0.616 52.617 52.037 -0.061 0.000 0.993 43 A CB 0.543 19.535 19.000 -0.015 0.000 1.229 43 A HN 1.134 nan 8.150 nan 0.000 0.576 44 G N -0.962 107.795 108.800 -0.071 0.000 2.179 44 G HA2 0.004 3.964 3.960 0.000 0.000 0.260 44 G HA3 0.004 3.964 3.960 0.000 0.000 0.260 44 G C 0.916 175.845 174.900 0.048 0.000 0.977 44 G CA 0.616 45.697 45.100 -0.032 0.000 0.641 44 G HN 1.789 nan 8.290 nan 0.000 0.533 45 A N -0.515 122.330 122.820 0.042 0.000 2.476 45 A HA 0.671 4.991 4.320 0.000 0.000 0.263 45 A C 1.261 178.927 177.584 0.137 0.000 1.342 45 A CA 1.440 53.559 52.037 0.138 0.000 0.926 45 A CB -0.968 18.084 19.000 0.087 0.000 1.019 45 A HN 2.149 nan 8.150 nan 0.000 0.515 46 C N -3.188 116.007 119.300 -0.174 0.000 3.188 46 C HA 0.756 5.216 4.460 0.000 0.000 0.375 46 C C 1.084 175.390 174.990 -1.140 0.000 2.362 46 C CA 0.541 59.150 59.018 -0.683 0.000 1.150 46 C CB 0.866 28.423 27.740 -0.304 0.000 2.728 46 C HN 0.666 nan 8.230 nan 0.000 0.419 47 S N -1.219 113.949 115.700 -0.887 0.000 2.648 47 S HA 0.115 4.585 4.470 0.000 0.000 0.270 47 S C 1.102 175.466 174.600 -0.395 0.000 1.082 47 S CA 1.015 58.803 58.200 -0.688 0.000 1.116 47 S CB -0.502 62.212 63.200 -0.810 0.000 1.040 47 S HN 1.002 nan 8.310 nan 0.000 0.572 48 T N 2.816 117.187 114.554 -0.304 0.000 2.736 48 T HA -0.189 4.161 4.350 0.000 0.000 0.265 48 T C 1.229 175.824 174.700 -0.175 0.000 1.031 48 T CA 1.645 63.622 62.100 -0.204 0.000 1.155 48 T CB -1.221 67.543 68.868 -0.173 0.000 0.849 48 T HN 0.896 nan 8.240 nan 0.000 0.471 49 C N 1.449 120.644 119.300 -0.176 0.000 2.239 49 C HA 0.902 5.362 4.460 0.000 0.000 0.325 49 C C 0.025 174.922 174.990 -0.155 0.000 1.231 49 C CA -1.278 57.654 59.018 -0.144 0.000 1.652 49 C CB -0.679 26.999 27.740 -0.104 0.000 2.284 49 C HN 0.545 nan 8.230 nan 0.000 0.499 50 A N 3.484 126.231 122.820 -0.122 0.000 2.589 50 A HA 1.024 5.344 4.320 0.000 0.000 0.296 50 A C -0.340 177.251 177.584 0.012 0.000 1.062 50 A CA 0.225 52.217 52.037 -0.075 0.000 0.686 50 A CB 1.288 20.200 19.000 -0.147 0.000 1.282 50 A HN 2.130 nan 8.150 nan 0.000 0.404 51 G N -0.564 108.290 108.800 0.091 0.000 2.684 51 G HA2 0.656 4.616 3.960 0.000 0.000 0.290 51 G HA3 0.656 4.616 3.960 0.000 0.000 0.290 51 G C -1.242 173.735 174.900 0.128 0.000 1.425 51 G CA -0.366 44.793 45.100 0.097 0.000 0.822 51 G HN 0.871 nan 8.290 nan 0.000 0.482 52 T N 1.000 115.582 114.554 0.046 0.000 2.864 52 T HA 0.364 4.714 4.350 0.000 0.000 0.299 52 T C -0.243 174.435 174.700 -0.038 0.000 1.011 52 T CA -0.152 61.916 62.100 -0.052 0.000 0.975 52 T CB 1.340 70.121 68.868 -0.146 0.000 0.962 52 T HN 0.496 nan 8.240 nan 0.000 0.448 53 I N 3.949 124.497 120.570 -0.037 0.000 2.421 53 I HA 0.098 4.268 4.170 0.000 0.000 0.291 53 I C 1.465 177.557 176.117 -0.042 0.000 1.089 53 I CA 0.278 61.562 61.300 -0.027 0.000 1.354 53 I CB 0.616 38.605 38.000 -0.018 0.000 1.413 53 I HN 0.703 nan 8.210 nan 0.000 0.513 54 T N 4.058 118.592 114.554 -0.032 0.000 2.612 54 T HA 0.014 4.364 4.350 0.000 0.000 0.259 54 T C 0.564 175.246 174.700 -0.030 0.000 1.065 54 T CA 0.584 62.665 62.100 -0.033 0.000 1.167 54 T CB -0.068 68.788 68.868 -0.021 0.000 0.863 54 T HN 0.574 nan 8.240 nan 0.000 0.407 55 S N -0.649 115.036 115.700 -0.026 0.000 2.549 55 S HA 0.683 5.153 4.470 0.000 0.000 0.280 55 S C 0.134 174.715 174.600 -0.032 0.000 1.109 55 S CA -0.276 57.908 58.200 -0.027 0.000 0.905 55 S CB 2.142 65.328 63.200 -0.022 0.000 1.081 55 S HN 0.964 nan 8.310 nan 0.000 0.477 56 G N 1.156 109.934 108.800 -0.037 0.000 2.306 56 G HA2 0.205 4.165 3.960 0.000 0.000 0.262 56 G HA3 0.205 4.165 3.960 0.000 0.000 0.262 56 G C -1.148 173.722 174.900 -0.050 0.000 1.263 56 G CA -0.422 44.647 45.100 -0.051 0.000 1.088 56 G HN 0.890 nan 8.290 nan 0.000 0.489 57 T N -0.002 114.510 114.554 -0.071 0.000 2.916 57 T HA 0.714 5.064 4.350 0.000 0.000 0.305 57 T C -0.479 174.188 174.700 -0.054 0.000 1.119 57 T CA -0.179 61.887 62.100 -0.056 0.000 1.008 57 T CB 1.975 70.806 68.868 -0.061 0.000 1.129 57 T HN 0.769 nan 8.240 nan 0.000 0.480 58 I N 1.202 121.766 120.570 -0.010 0.000 3.174 58 I HA 0.528 4.698 4.170 0.000 0.000 0.313 58 I C -1.496 174.659 176.117 0.063 0.000 1.155 58 I CA -0.924 60.394 61.300 0.030 0.000 0.977 58 I CB 2.638 40.656 38.000 0.030 0.000 1.248 58 I HN 0.657 nan 8.210 nan 0.000 0.453 59 D N 2.401 122.872 120.400 0.118 0.000 2.425 59 D HA 0.298 4.938 4.640 0.000 0.000 0.240 59 D C 0.007 176.401 176.300 0.156 0.000 1.080 59 D CA -0.268 53.818 54.000 0.143 0.000 0.836 59 D CB 1.450 42.373 40.800 0.204 0.000 1.125 59 D HN 0.383 nan 8.370 nan 0.000 0.525 60 Q N 2.122 121.987 119.800 0.108 0.000 2.141 60 Q HA 0.041 4.381 4.340 0.000 0.000 0.194 60 Q C 0.993 177.057 176.000 0.107 0.000 0.975 60 Q CA 0.459 56.311 55.803 0.082 0.000 0.834 60 Q CB -0.106 28.665 28.738 0.054 0.000 0.916 60 Q HN 0.632 nan 8.270 nan 0.000 0.484 61 S N 0.518 116.277 115.700 0.099 0.000 1.988 61 S HA -0.256 4.214 4.470 0.000 0.000 0.231 61 S C 1.187 175.840 174.600 0.088 0.000 0.994 61 S CA 2.090 60.350 58.200 0.100 0.000 1.876 61 S CB -1.592 61.688 63.200 0.134 0.000 2.008 61 S HN 0.499 nan 8.310 nan 0.000 0.530 62 D N 2.514 122.975 120.400 0.102 0.000 2.221 62 D HA -0.089 4.551 4.640 0.000 0.000 0.204 62 D C 1.277 177.597 176.300 0.032 0.000 0.982 62 D CA 1.146 55.191 54.000 0.075 0.000 0.857 62 D CB -0.508 40.340 40.800 0.080 0.000 0.934 62 D HN 0.796 nan 8.370 nan 0.000 0.475 63 Q N 1.291 121.107 119.800 0.025 0.000 2.333 63 Q HA -0.009 4.331 4.340 0.000 0.000 0.299 63 Q C 0.185 176.218 176.000 0.056 0.000 1.067 63 Q CA 0.700 56.521 55.803 0.030 0.000 0.943 63 Q CB 1.017 29.780 28.738 0.042 0.000 1.233 63 Q HN -0.028 nan 8.270 nan 0.000 0.401 64 S N 2.244 117.992 115.700 0.079 0.000 2.589 64 S HA 0.126 4.596 4.470 0.000 0.000 0.235 64 S C 0.834 175.511 174.600 0.128 0.000 1.051 64 S CA -0.135 58.117 58.200 0.087 0.000 0.978 64 S CB -0.005 63.241 63.200 0.078 0.000 0.929 64 S HN 0.579 nan 8.310 nan 0.000 0.523 65 F N 2.392 122.341 119.950 -0.002 0.000 2.383 65 F HA 0.488 5.015 4.527 -0.001 0.000 0.287 65 F C 0.277 176.088 175.800 0.020 0.000 1.069 65 F CA -0.243 57.761 58.000 0.006 0.000 1.402 65 F CB 0.001 38.990 39.000 -0.018 0.000 1.116 65 F HN -0.032 nan 8.300 nan 0.000 0.549 66 L N 2.523 123.927 121.223 0.303 0.000 2.410 66 L HA 0.154 4.494 4.340 0.000 0.000 0.273 66 L C -0.456 176.498 176.870 0.141 0.000 1.144 66 L CA -0.587 54.388 54.840 0.225 0.000 0.863 66 L CB 0.083 42.233 42.059 0.151 0.000 1.140 66 L HN 0.193 nan 8.230 nan 0.000 0.463 67 D N 0.848 121.326 120.400 0.131 0.000 2.225 67 D HA 0.086 4.726 4.640 0.000 0.000 0.249 67 D C 0.499 176.854 176.300 0.091 0.000 1.052 67 D CA -0.631 53.419 54.000 0.083 0.000 0.909 67 D CB 1.123 41.956 40.800 0.054 0.000 1.186 67 D HN 0.401 nan 8.370 nan 0.000 0.431 68 D N 0.966 121.406 120.400 0.066 0.000 2.968 68 D HA -0.288 4.352 4.640 0.000 0.000 0.215 68 D C 1.068 177.412 176.300 0.075 0.000 1.086 68 D CA 2.211 56.248 54.000 0.062 0.000 0.891 68 D CB -0.272 40.554 40.800 0.043 0.000 1.019 68 D HN 0.589 nan 8.370 nan 0.000 0.494 69 D N -0.494 119.952 120.400 0.076 0.000 2.158 69 D HA -0.143 4.497 4.640 0.000 0.000 0.197 69 D C 2.122 178.497 176.300 0.124 0.000 0.995 69 D CA 0.883 54.934 54.000 0.084 0.000 0.846 69 D CB -0.141 40.706 40.800 0.078 0.000 0.941 69 D HN 0.396 nan 8.370 nan 0.000 0.456 70 Q N -0.465 119.437 119.800 0.170 0.000 2.167 70 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 70 Q C 2.433 178.574 176.000 0.236 0.000 0.970 70 Q CA 0.781 56.743 55.803 0.265 0.000 0.855 70 Q CB 0.024 28.914 28.738 0.253 0.000 0.911 70 Q HN 0.516 nan 8.270 nan 0.000 0.438 71 I N -1.529 119.131 120.570 0.149 0.000 2.584 71 I HA -0.095 4.075 4.170 0.000 0.000 0.255 71 I C 2.072 178.228 176.117 0.065 0.000 1.145 71 I CA 1.154 62.520 61.300 0.111 0.000 1.462 71 I CB -0.078 37.973 38.000 0.085 0.000 1.102 71 I HN 0.099 nan 8.210 nan 0.000 0.433 72 E N 1.708 121.942 120.200 0.056 0.000 2.204 72 E HA -0.100 4.250 4.350 0.000 0.000 0.194 72 E C 1.735 178.337 176.600 0.004 0.000 0.989 72 E CA 0.910 57.327 56.400 0.028 0.000 0.824 72 E CB 0.026 29.744 29.700 0.030 0.000 0.756 72 E HN 0.656 nan 8.360 nan 0.000 0.477 73 A N -0.113 122.708 122.820 0.003 0.000 2.532 73 A HA 0.389 4.710 4.320 0.000 0.000 0.273 73 A C 1.182 178.651 177.584 -0.192 0.000 1.342 73 A CA 0.547 52.547 52.037 -0.062 0.000 0.929 73 A CB -0.242 18.743 19.000 -0.026 0.000 1.051 73 A HN 0.359 nan 8.150 nan 0.000 0.521 74 G N -1.861 106.853 108.800 -0.142 0.000 2.141 74 G HA2 -0.260 3.700 3.960 0.000 0.000 0.231 74 G HA3 -0.260 3.700 3.960 0.000 0.000 0.231 74 G C -0.236 174.542 174.900 -0.203 0.000 0.984 74 G CA 0.045 45.033 45.100 -0.187 0.000 0.660 74 G HN 0.376 nan 8.290 nan 0.000 0.525 75 Y N 0.077 120.380 120.300 0.005 0.000 2.327 75 Y HA 0.552 5.102 4.550 -0.000 0.000 0.336 75 Y C 0.671 176.565 175.900 -0.010 0.000 1.035 75 Y CA -0.888 57.207 58.100 -0.007 0.000 1.165 75 Y CB 1.736 40.190 38.460 -0.009 0.000 1.181 75 Y HN 0.094 nan 8.280 nan 0.000 0.494 76 V N 5.261 125.277 119.914 0.169 0.000 2.513 76 V HA 0.272 4.392 4.120 0.000 0.000 0.299 76 V C 0.242 176.355 176.094 0.031 0.000 1.035 76 V CA -0.887 61.456 62.300 0.072 0.000 0.889 76 V CB 1.897 33.744 31.823 0.041 0.000 0.988 76 V HN 0.670 nan 8.190 nan 0.000 0.440 77 L N 4.388 125.599 121.223 -0.020 0.000 3.036 77 L HA 0.107 4.447 4.340 0.000 0.000 0.237 77 L C 2.101 178.905 176.870 -0.111 0.000 1.319 77 L CA 0.399 55.190 54.840 -0.083 0.000 1.112 77 L CB -0.436 41.560 42.059 -0.105 0.000 1.480 77 L HN 1.132 nan 8.230 nan 0.000 0.506 78 T N -2.502 112.003 114.554 -0.082 0.000 2.590 78 T HA -0.508 3.842 4.350 0.000 0.000 0.209 78 T C 1.945 176.554 174.700 -0.152 0.000 1.419 78 T CA 2.377 64.423 62.100 -0.090 0.000 1.020 78 T CB -1.782 67.040 68.868 -0.076 0.000 0.781 78 T HN 0.699 nan 8.240 nan 0.000 0.493 79 C N 2.564 121.755 119.300 -0.182 0.000 2.397 79 C HA 0.042 4.502 4.460 0.000 0.000 0.279 79 C C 2.355 177.033 174.990 -0.519 0.000 1.206 79 C CA 0.873 59.736 59.018 -0.259 0.000 1.818 79 C CB -2.156 25.461 27.740 -0.205 0.000 2.087 79 C HN 1.248 nan 8.230 nan 0.000 0.488 80 V N -1.827 117.737 119.914 -0.583 0.000 2.915 80 V HA 0.775 4.895 4.120 0.000 0.000 0.364 80 V C 0.408 176.122 176.094 -0.634 0.000 1.354 80 V CA 0.042 61.628 62.300 -1.189 0.000 1.213 80 V CB -1.046 30.273 31.823 -0.840 0.000 1.268 80 V HN 0.779 nan 8.190 nan 0.000 0.557 81 A N 0.288 122.940 122.820 -0.280 0.000 2.305 81 A HA 0.862 5.182 4.320 0.000 0.000 0.322 81 A C -1.212 176.384 177.584 0.019 0.000 1.187 81 A CA -0.531 51.474 52.037 -0.054 0.000 0.825 81 A CB 0.833 19.821 19.000 -0.020 0.000 1.164 81 A HN 0.474 nan 8.150 nan 0.000 0.498 82 Y N 2.836 123.267 120.300 0.217 0.000 2.331 82 Y HA 0.400 4.950 4.550 0.000 0.000 0.338 82 Y C -1.921 174.049 175.900 0.116 0.000 0.992 82 Y CA -2.508 55.689 58.100 0.162 0.000 1.121 82 Y CB 1.412 39.941 38.460 0.115 0.000 1.184 82 Y HN 0.502 nan 8.280 nan 0.000 0.469 83 P HA 0.008 nan 4.420 nan 0.000 0.266 83 P C -0.047 177.307 177.300 0.089 0.000 1.195 83 P CA 0.219 63.410 63.100 0.152 0.000 0.768 83 P CB 1.356 33.188 31.700 0.220 0.000 0.838 84 T N -0.747 113.727 114.554 -0.132 0.000 2.975 84 T HA 0.129 4.479 4.350 0.000 0.000 0.257 84 T C 0.888 175.308 174.700 -0.467 0.000 1.003 84 T CA 0.251 62.262 62.100 -0.148 0.000 0.932 84 T CB 0.085 68.925 68.868 -0.046 0.000 1.087 84 T HN 0.701 nan 8.240 nan 0.000 0.512 85 S N 0.309 115.525 115.700 -0.806 0.000 2.873 85 S HA 0.553 5.023 4.470 0.000 0.000 0.303 85 S C -2.151 171.909 174.600 -0.901 0.000 1.222 85 S CA -0.995 56.664 58.200 -0.902 0.000 0.923 85 S CB 0.843 63.835 63.200 -0.348 0.000 1.286 85 S HN -0.052 nan 8.310 nan 0.000 0.571 86 D N 0.917 121.083 120.400 -0.391 0.000 2.313 86 D HA 0.652 5.292 4.640 0.000 0.000 0.247 86 D C -0.028 176.203 176.300 -0.114 0.000 1.094 86 D CA 0.011 53.928 54.000 -0.139 0.000 0.925 86 D CB 1.087 41.878 40.800 -0.015 0.000 1.188 86 D HN 1.015 nan 8.370 nan 0.000 0.430 87 C N -1.374 117.896 119.300 -0.050 0.000 3.241 87 C HA 0.689 5.149 4.460 0.000 0.000 0.348 87 C C -0.454 174.531 174.990 -0.009 0.000 1.180 87 C CA -0.839 58.157 59.018 -0.038 0.000 1.273 87 C CB 1.137 28.846 27.740 -0.051 0.000 1.620 87 C HN 0.483 nan 8.230 nan 0.000 0.510 88 T N 2.770 117.319 114.554 -0.008 0.000 2.797 88 T HA 0.700 5.050 4.350 0.000 0.000 0.279 88 T C -0.549 174.151 174.700 -0.001 0.000 0.991 88 T CA -0.210 61.891 62.100 0.001 0.000 0.979 88 T CB 0.411 69.279 68.868 0.000 0.000 0.943 88 T HN 0.635 nan 8.240 nan 0.000 0.444 89 I N 3.580 124.155 120.570 0.008 0.000 2.603 89 I HA 0.457 4.627 4.170 0.000 0.000 0.300 89 I C -0.295 175.836 176.117 0.023 0.000 1.017 89 I CA -1.110 60.197 61.300 0.012 0.000 1.098 89 I CB 2.147 40.156 38.000 0.015 0.000 1.279 89 I HN 0.415 nan 8.210 nan 0.000 0.437 90 K N 2.848 123.265 120.400 0.029 0.000 2.293 90 K HA 0.262 4.582 4.320 0.000 0.000 0.267 90 K C 0.836 177.483 176.600 0.078 0.000 1.010 90 K CA -0.415 55.900 56.287 0.047 0.000 0.875 90 K CB 1.411 33.933 32.500 0.036 0.000 1.106 90 K HN 0.683 nan 8.250 nan 0.000 0.450 91 T N -1.581 113.048 114.554 0.124 0.000 2.867 91 T HA -0.137 4.213 4.350 0.000 0.000 0.268 91 T C 0.652 175.441 174.700 0.147 0.000 1.057 91 T CA 0.885 63.079 62.100 0.157 0.000 1.136 91 T CB -0.217 68.797 68.868 0.244 0.000 0.874 91 T HN 0.568 nan 8.240 nan 0.000 0.466 92 H N 1.217 120.295 119.070 0.013 0.000 2.351 92 H HA 0.278 4.834 4.556 -0.000 0.000 0.232 92 H C 0.261 175.597 175.328 0.013 0.000 1.452 92 H CA -0.593 55.459 56.048 0.006 0.000 1.236 92 H CB 0.538 30.301 29.762 0.001 0.000 1.579 92 H HN 0.238 nan 8.280 nan 0.000 0.535 93 Q N 0.591 120.460 119.800 0.114 0.000 2.247 93 Q HA -0.033 4.308 4.340 0.000 0.000 0.205 93 Q C 1.650 177.664 176.000 0.024 0.000 0.896 93 Q CA 0.091 55.972 55.803 0.129 0.000 0.950 93 Q CB 0.364 29.277 28.738 0.291 0.000 1.054 93 Q HN 0.686 nan 8.270 nan 0.000 0.482 94 E N 1.171 121.342 120.200 -0.049 0.000 2.153 94 E HA -0.199 4.151 4.350 0.000 0.000 0.194 94 E C 1.407 177.959 176.600 -0.081 0.000 0.988 94 E CA 0.829 57.149 56.400 -0.133 0.000 0.811 94 E CB 0.323 29.939 29.700 -0.139 0.000 0.746 94 E HN 0.212 nan 8.360 nan 0.000 0.466 95 E N -0.428 119.762 120.200 -0.016 0.000 2.110 95 E HA -0.133 4.217 4.350 0.000 0.000 0.193 95 E C 1.878 178.484 176.600 0.010 0.000 0.988 95 E CA 1.192 57.591 56.400 -0.001 0.000 0.804 95 E CB -0.125 29.585 29.700 0.017 0.000 0.745 95 E HN 0.434 nan 8.360 nan 0.000 0.458 96 G N 0.558 109.377 108.800 0.031 0.000 2.712 96 G HA2 -0.083 3.877 3.960 0.000 0.000 0.212 96 G HA3 -0.083 3.877 3.960 0.000 0.000 0.212 96 G C 1.641 176.575 174.900 0.057 0.000 1.142 96 G CA -0.241 44.903 45.100 0.074 0.000 0.789 96 G HN 0.136 nan 8.290 nan 0.000 0.535 97 L N -0.616 120.536 121.223 -0.119 0.000 2.095 97 L HA -0.193 4.147 4.340 0.000 0.000 0.229 97 L C 1.237 178.006 176.870 -0.168 0.000 1.097 97 L CA 1.894 56.499 54.840 -0.392 0.000 0.813 97 L CB -0.417 41.278 42.059 -0.607 0.000 0.907 97 L HN 0.561 nan 8.230 nan 0.000 0.445 98 Y N 0.000 120.292 120.300 -0.014 0.000 2.660 98 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 98 Y CA 0.000 58.115 58.100 0.025 0.000 1.940 98 Y CB 0.000 38.474 38.460 0.023 0.000 1.050 98 Y HN 0.000 nan 8.280 nan 0.000 0.758