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 2ox5_1_Y DATA FIRST_RESID 1 DATA SEQUENCE STVDELTAAF TGGAATGEGG LTLTAPEIAE NGNTVPIEVK APGAVAIXLL DATA SEQUENCE AAGNPEPAVA TFNFGPAAAD QRAATRIRLA QTQDVIALAK XADGSVVKAQ DATA SEQUENCE TTVKVTIGGX GGXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE S 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.602 174.600 0.004 0.000 1.055 1 S CA 0.000 58.202 58.200 0.004 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 T N 1.236 115.791 114.554 0.001 0.000 2.857 2 T HA -0.020 4.330 4.350 0.000 0.000 0.266 2 T C 1.887 176.586 174.700 -0.001 0.000 1.048 2 T CA 1.501 63.600 62.100 -0.000 0.000 1.139 2 T CB -0.363 68.502 68.868 -0.004 0.000 0.874 2 T HN 0.532 nan 8.240 nan 0.000 0.455 3 V N 2.208 122.121 119.914 -0.003 0.000 2.287 3 V HA -0.208 3.912 4.120 0.000 0.000 0.248 3 V C 2.370 178.466 176.094 0.004 0.000 1.053 3 V CA 1.860 64.157 62.300 -0.005 0.000 1.027 3 V CB -0.551 31.268 31.823 -0.005 0.000 0.646 3 V HN 0.421 nan 8.190 nan 0.000 0.447 4 D N -0.381 120.024 120.400 0.009 0.000 2.117 4 D HA -0.158 4.482 4.640 0.000 0.000 0.197 4 D C 2.238 178.551 176.300 0.022 0.000 0.987 4 D CA 1.324 55.334 54.000 0.017 0.000 0.829 4 D CB -0.186 40.623 40.800 0.014 0.000 0.961 4 D HN 0.560 nan 8.370 nan 0.000 0.460 5 E N 0.146 120.357 120.200 0.018 0.000 2.051 5 E HA -0.117 4.233 4.350 0.000 0.000 0.192 5 E C 2.381 179.000 176.600 0.030 0.000 0.991 5 E CA 0.510 56.923 56.400 0.021 0.000 0.799 5 E CB -0.084 29.625 29.700 0.014 0.000 0.748 5 E HN 0.231 nan 8.360 nan 0.000 0.449 6 L N 0.566 121.803 121.223 0.023 0.000 2.017 6 L HA -0.184 4.156 4.340 0.000 0.000 0.208 6 L C 2.605 179.510 176.870 0.058 0.000 1.073 6 L CA 1.303 56.159 54.840 0.027 0.000 0.745 6 L CB -0.617 41.438 42.059 -0.006 0.000 0.894 6 L HN 0.186 nan 8.230 nan 0.000 0.432 7 T N -0.046 114.535 114.554 0.046 0.000 2.684 7 T HA -0.236 4.114 4.350 0.000 0.000 0.267 7 T C 1.968 176.743 174.700 0.126 0.000 1.036 7 T CA 1.497 63.646 62.100 0.081 0.000 1.148 7 T CB -0.309 68.590 68.868 0.051 0.000 0.863 7 T HN 0.465 nan 8.240 nan 0.000 0.436 8 A N 1.319 124.188 122.820 0.083 0.000 1.930 8 A HA 0.222 4.542 4.320 0.000 0.000 0.217 8 A C 2.654 180.285 177.584 0.079 0.000 1.175 8 A CA 1.716 53.795 52.037 0.071 0.000 0.627 8 A CB -1.057 17.970 19.000 0.044 0.000 0.815 8 A HN 0.509 nan 8.150 nan 0.000 0.443 9 A N -1.380 121.493 122.820 0.088 0.000 1.933 9 A HA -0.058 4.262 4.320 0.000 0.000 0.218 9 A C 2.015 179.675 177.584 0.127 0.000 1.175 9 A CA 1.620 53.709 52.037 0.087 0.000 0.628 9 A CB -0.646 18.403 19.000 0.081 0.000 0.814 9 A HN 0.595 nan 8.150 nan 0.000 0.444 10 F N 1.467 121.422 119.950 0.007 0.000 2.163 10 F HA -0.110 4.417 4.527 0.000 0.000 0.297 10 F C 2.733 178.542 175.800 0.015 0.000 1.094 10 F CA 2.184 60.192 58.000 0.012 0.000 1.290 10 F CB -0.376 38.634 39.000 0.016 0.000 1.017 10 F HN 0.333 nan 8.300 nan 0.000 0.483 11 T N -2.760 111.858 114.554 0.107 0.000 3.043 11 T HA 0.180 4.530 4.350 0.000 0.000 0.263 11 T C 1.717 176.397 174.700 -0.034 0.000 1.094 11 T CA 0.646 62.753 62.100 0.012 0.000 1.127 11 T CB -0.693 68.221 68.868 0.076 0.000 0.905 11 T HN 0.617 nan 8.240 nan 0.000 0.490 12 G N 0.862 109.652 108.800 -0.015 0.000 2.221 12 G HA2 0.139 4.099 3.960 0.000 0.000 0.265 12 G HA3 0.139 4.099 3.960 0.000 0.000 0.265 12 G C 1.097 175.994 174.900 -0.005 0.000 1.041 12 G CA 0.501 45.590 45.100 -0.019 0.000 0.807 12 G HN 1.768 nan 8.290 nan 0.000 0.502 13 G N -2.129 106.677 108.800 0.010 0.000 2.195 13 G HA2 0.183 4.143 3.960 0.000 0.000 0.246 13 G HA3 0.183 4.143 3.960 0.000 0.000 0.246 13 G C 0.908 175.816 174.900 0.013 0.000 0.984 13 G CA 1.187 46.294 45.100 0.013 0.000 0.633 13 G HN 2.311 nan 8.290 nan 0.000 0.525 14 A N 0.206 123.033 122.820 0.010 0.000 2.304 14 A HA 0.889 5.209 4.320 0.000 0.000 0.271 14 A C 0.843 178.442 177.584 0.026 0.000 1.091 14 A CA 0.886 52.930 52.037 0.012 0.000 0.812 14 A CB 0.680 19.682 19.000 0.004 0.000 1.056 14 A HN 2.052 nan 8.150 nan 0.000 0.489 15 A N 1.019 123.854 122.820 0.024 0.000 2.354 15 A HA 0.546 4.866 4.320 0.000 0.000 0.269 15 A C 0.861 178.468 177.584 0.039 0.000 1.109 15 A CA 0.295 52.350 52.037 0.031 0.000 0.800 15 A CB -0.429 18.586 19.000 0.024 0.000 1.045 15 A HN 1.643 nan 8.150 nan 0.000 0.489 16 T N 1.202 115.788 114.554 0.053 0.000 2.902 16 T HA 0.443 4.793 4.350 0.000 0.000 0.301 16 T C 0.718 175.444 174.700 0.044 0.000 1.012 16 T CA 0.020 62.157 62.100 0.062 0.000 1.151 16 T CB 0.536 69.448 68.868 0.073 0.000 0.946 16 T HN 1.067 nan 8.240 nan 0.000 0.542 17 G N 2.582 111.407 108.800 0.042 0.000 2.563 17 G HA2 0.564 4.524 3.960 0.000 0.000 0.283 17 G HA3 0.564 4.524 3.960 0.000 0.000 0.283 17 G C -0.295 174.625 174.900 0.033 0.000 1.309 17 G CA -0.986 44.133 45.100 0.032 0.000 1.022 17 G HN 0.949 nan 8.290 nan 0.000 0.501 18 E N -1.594 118.622 120.200 0.025 0.000 2.355 18 E HA 0.634 4.984 4.350 0.000 0.000 0.261 18 E C 0.065 176.676 176.600 0.019 0.000 0.943 18 E CA -0.583 55.831 56.400 0.023 0.000 0.806 18 E CB 1.601 31.312 29.700 0.018 0.000 1.286 18 E HN 1.477 nan 8.360 nan 0.000 0.424 19 G N -1.186 107.623 108.800 0.016 0.000 2.758 19 G HA2 0.152 4.112 3.960 0.000 0.000 0.686 19 G HA3 0.152 4.112 3.960 0.000 0.000 0.686 19 G C 0.707 175.616 174.900 0.014 0.000 1.389 19 G CA 0.026 45.133 45.100 0.012 0.000 0.845 19 G HN 1.555 nan 8.290 nan 0.000 0.572 20 G N -1.316 107.489 108.800 0.008 0.000 2.184 20 G HA2 -0.027 3.933 3.960 0.000 0.000 0.264 20 G HA3 -0.027 3.933 3.960 0.000 0.000 0.264 20 G C 0.390 175.294 174.900 0.008 0.000 0.975 20 G CA 1.154 46.258 45.100 0.006 0.000 0.642 20 G HN 1.740 nan 8.290 nan 0.000 0.536 21 L N 0.436 121.665 121.223 0.011 0.000 2.422 21 L HA 0.703 5.043 4.340 0.000 0.000 0.264 21 L C -0.708 176.164 176.870 0.003 0.000 0.984 21 L CA -0.605 54.243 54.840 0.013 0.000 0.819 21 L CB 2.414 44.492 42.059 0.031 0.000 1.330 21 L HN 0.080 nan 8.230 nan 0.000 0.410 22 T N 4.292 118.843 114.554 -0.004 0.000 2.812 22 T HA 0.468 4.818 4.350 0.000 0.000 0.282 22 T C -0.924 173.772 174.700 -0.007 0.000 0.990 22 T CA -0.330 61.766 62.100 -0.008 0.000 0.960 22 T CB 1.704 70.561 68.868 -0.017 0.000 0.948 22 T HN 0.314 nan 8.240 nan 0.000 0.438 23 L N 3.723 124.944 121.223 -0.003 0.000 2.298 23 L HA 0.643 4.983 4.340 0.000 0.000 0.284 23 L C -0.508 176.359 176.870 -0.005 0.000 1.013 23 L CA 0.050 54.888 54.840 -0.003 0.000 0.824 23 L CB 1.326 43.388 42.059 0.005 0.000 1.221 23 L HN 0.583 nan 8.230 nan 0.000 0.418 24 T N 5.035 119.584 114.554 -0.010 0.000 2.791 24 T HA 0.885 5.235 4.350 0.000 0.000 0.288 24 T C -0.467 174.230 174.700 -0.005 0.000 0.999 24 T CA -0.265 61.829 62.100 -0.009 0.000 0.952 24 T CB 1.173 70.033 68.868 -0.014 0.000 0.938 24 T HN 0.846 nan 8.240 nan 0.000 0.444 25 A N 4.573 127.392 122.820 -0.002 0.000 2.572 25 A HA 0.900 5.220 4.320 0.000 0.000 0.295 25 A C -2.781 174.804 177.584 0.001 0.000 1.072 25 A CA -1.680 50.358 52.037 0.001 0.000 0.691 25 A CB 0.829 19.831 19.000 0.004 0.000 1.291 25 A HN 0.568 nan 8.150 nan 0.000 0.404 26 P HA 0.152 nan 4.420 nan 0.000 0.269 26 P C 0.488 177.789 177.300 0.001 0.000 1.215 26 P CA -0.056 63.045 63.100 0.001 0.000 0.780 26 P CB 0.890 32.591 31.700 0.002 0.000 0.898 27 E N 1.142 121.342 120.200 0.001 0.000 2.072 27 E HA -0.076 4.274 4.350 0.000 0.000 0.191 27 E C 0.042 176.643 176.600 0.001 0.000 0.985 27 E CA 0.848 57.248 56.400 0.001 0.000 0.801 27 E CB 0.068 29.768 29.700 0.001 0.000 0.750 27 E HN 0.445 nan 8.360 nan 0.000 0.452 28 I N 0.917 121.488 120.570 0.001 0.000 2.439 28 I HA 0.296 4.466 4.170 0.000 0.000 0.285 28 I C -0.811 175.307 176.117 0.002 0.000 1.021 28 I CA -0.781 60.520 61.300 0.001 0.000 1.091 28 I CB 1.912 39.913 38.000 0.001 0.000 1.242 28 I HN -0.030 nan 8.210 nan 0.000 0.439 29 A N 5.797 128.619 122.820 0.002 0.000 2.316 29 A HA 0.331 4.651 4.320 0.000 0.000 0.311 29 A C 1.064 178.650 177.584 0.002 0.000 1.339 29 A CA -0.390 51.648 52.037 0.003 0.000 0.960 29 A CB 0.128 19.130 19.000 0.004 0.000 1.152 29 A HN 0.859 nan 8.150 nan 0.000 0.547 30 E N 1.771 121.972 120.200 0.002 0.000 2.070 30 E HA -0.176 4.174 4.350 0.000 0.000 0.197 30 E C 0.261 176.862 176.600 0.002 0.000 1.004 30 E CA 0.962 57.364 56.400 0.002 0.000 0.805 30 E CB 0.109 29.810 29.700 0.002 0.000 0.744 30 E HN 0.688 nan 8.360 nan 0.000 0.451 31 N N -0.354 118.348 118.700 0.003 0.000 2.564 31 N HA 0.096 4.836 4.740 0.000 0.000 0.248 31 N C 0.268 175.780 175.510 0.003 0.000 0.986 31 N CA -0.018 53.034 53.050 0.003 0.000 0.921 31 N CB 1.507 39.996 38.487 0.003 0.000 1.136 31 N HN 0.044 nan 8.380 nan 0.000 0.509 32 G N 2.394 111.195 108.800 0.003 0.000 2.625 32 G HA2 -0.198 3.762 3.960 0.000 0.000 0.214 32 G HA3 -0.198 3.762 3.960 0.000 0.000 0.214 32 G C 1.186 176.088 174.900 0.003 0.000 1.132 32 G CA 0.197 45.299 45.100 0.003 0.000 0.782 32 G HN 0.559 nan 8.290 nan 0.000 0.538 33 N N -0.177 118.524 118.700 0.003 0.000 2.396 33 N HA -0.054 4.686 4.740 0.000 0.000 0.180 33 N C 0.453 175.966 175.510 0.005 0.000 1.028 33 N CA 1.023 54.074 53.050 0.003 0.000 0.893 33 N CB 0.258 38.747 38.487 0.002 0.000 0.967 33 N HN 0.253 nan 8.380 nan 0.000 0.440 34 T N 0.884 115.441 114.554 0.006 0.000 3.223 34 T HA 0.283 4.633 4.350 0.000 0.000 0.334 34 T C -1.398 173.308 174.700 0.010 0.000 0.940 34 T CA -0.413 61.692 62.100 0.009 0.000 1.272 34 T CB -0.145 68.728 68.868 0.008 0.000 0.982 34 T HN -0.300 nan 8.240 nan 0.000 0.512 35 V N 7.586 127.507 119.914 0.012 0.000 2.347 35 V HA 0.537 4.657 4.120 0.000 0.000 0.280 35 V C -2.088 174.016 176.094 0.016 0.000 1.021 35 V CA -2.005 60.302 62.300 0.012 0.000 0.847 35 V CB 1.395 33.225 31.823 0.011 0.000 0.990 35 V HN 0.614 nan 8.190 nan 0.000 0.444 36 P HA 0.373 nan 4.420 nan 0.000 0.276 36 P C -1.031 176.276 177.300 0.011 0.000 1.230 36 P CA -0.077 63.030 63.100 0.013 0.000 0.776 36 P CB 1.210 32.914 31.700 0.007 0.000 0.888 37 I N 2.069 122.647 120.570 0.013 0.000 2.582 37 I HA 0.406 4.576 4.170 0.000 0.000 0.292 37 I C 0.206 176.313 176.117 -0.017 0.000 1.066 37 I CA -0.712 60.593 61.300 0.008 0.000 1.053 37 I CB 2.149 40.166 38.000 0.030 0.000 1.241 37 I HN 0.417 nan 8.210 nan 0.000 0.421 38 E N 5.101 125.283 120.200 -0.030 0.000 2.266 38 E HA 0.707 5.057 4.350 0.000 0.000 0.268 38 E C -1.548 175.014 176.600 -0.062 0.000 0.879 38 E CA -0.635 55.728 56.400 -0.060 0.000 0.762 38 E CB 2.878 32.551 29.700 -0.046 0.000 1.199 38 E HN 0.443 nan 8.360 nan 0.000 0.422 39 V N 0.756 120.609 119.914 -0.101 0.000 2.735 39 V HA 0.736 4.856 4.120 0.000 0.000 0.310 39 V C -1.108 174.949 176.094 -0.062 0.000 1.061 39 V CA -0.883 61.376 62.300 -0.068 0.000 0.913 39 V CB 1.509 33.295 31.823 -0.061 0.000 1.005 39 V HN 0.721 nan 8.190 nan 0.000 0.428 40 K N 2.566 122.940 120.400 -0.044 0.000 2.502 40 K HA 0.933 5.253 4.320 0.000 0.000 0.257 40 K C -0.978 175.590 176.600 -0.053 0.000 0.938 40 K CA -0.675 55.570 56.287 -0.070 0.000 0.819 40 K CB 2.695 35.148 32.500 -0.078 0.000 1.333 40 K HN 1.349 nan 8.250 nan 0.000 0.434 41 A N 2.454 125.219 122.820 -0.091 0.000 2.839 41 A HA 0.374 4.694 4.320 0.000 0.000 0.303 41 A C -2.837 174.688 177.584 -0.098 0.000 1.181 41 A CA -1.259 50.746 52.037 -0.053 0.000 0.808 41 A CB 0.502 19.513 19.000 0.019 0.000 1.391 41 A HN 0.441 nan 8.150 nan 0.000 0.433 42 P HA 0.244 nan 4.420 nan 0.000 0.260 42 P C 1.285 178.539 177.300 -0.077 0.000 1.172 42 P CA 2.461 65.501 63.100 -0.099 0.000 0.760 42 P CB 0.640 32.301 31.700 -0.066 0.000 0.773 43 G N 2.283 111.027 108.800 -0.095 0.000 2.179 43 G HA2 -0.227 3.733 3.960 0.000 0.000 0.260 43 G HA3 -0.227 3.733 3.960 0.000 0.000 0.260 43 G C 0.476 175.361 174.900 -0.025 0.000 0.977 43 G CA -0.008 45.060 45.100 -0.054 0.000 0.641 43 G HN 0.858 nan 8.290 nan 0.000 0.533 44 A N 0.171 122.974 122.820 -0.029 0.000 2.511 44 A HA 0.591 4.911 4.320 0.000 0.000 0.242 44 A C 1.827 179.498 177.584 0.144 0.000 1.069 44 A CA 0.858 52.937 52.037 0.069 0.000 0.763 44 A CB 0.612 19.689 19.000 0.128 0.000 1.001 44 A HN 1.630 nan 8.150 nan 0.000 0.498 45 V N -0.373 119.640 119.914 0.166 0.000 2.951 45 V HA 0.476 4.596 4.120 0.000 0.000 0.255 45 V C 0.831 177.112 176.094 0.312 0.000 1.088 45 V CA 1.166 63.587 62.300 0.202 0.000 1.109 45 V CB -1.397 30.488 31.823 0.102 0.000 0.724 45 V HN 1.718 nan 8.190 nan 0.000 0.471 46 A N -0.602 122.430 122.820 0.354 0.000 2.589 46 A HA 0.843 5.163 4.320 0.000 0.000 0.296 46 A C -1.063 176.813 177.584 0.488 0.000 1.062 46 A CA -0.602 51.672 52.037 0.396 0.000 0.686 46 A CB 1.667 20.878 19.000 0.352 0.000 1.282 46 A HN 0.243 nan 8.150 nan 0.000 0.404 50 L N 3.550 124.744 121.223 -0.048 0.000 2.381 50 L HA 0.952 5.292 4.340 0.000 0.000 0.268 50 L C -0.307 176.549 176.870 -0.023 0.000 0.997 50 L CA -0.879 53.934 54.840 -0.046 0.000 0.818 50 L CB 2.158 44.183 42.059 -0.056 0.000 1.310 50 L HN 0.745 nan 8.230 nan 0.000 0.416 51 A N 1.359 124.168 122.820 -0.019 0.000 2.293 51 A HA 0.680 5.000 4.320 0.000 0.000 0.312 51 A C 0.618 178.195 177.584 -0.011 0.000 1.309 51 A CA -0.114 51.917 52.037 -0.011 0.000 0.839 51 A CB 1.304 20.299 19.000 -0.007 0.000 1.155 51 A HN 0.888 nan 8.150 nan 0.000 0.501 52 A N 2.026 124.841 122.820 -0.009 0.000 2.066 52 A HA 0.247 4.567 4.320 0.000 0.000 0.218 52 A C 1.745 179.326 177.584 -0.006 0.000 1.157 52 A CA 1.692 53.725 52.037 -0.008 0.000 0.670 52 A CB -0.174 18.822 19.000 -0.005 0.000 0.804 52 A HN 1.252 nan 8.150 nan 0.000 0.453 53 G N -0.816 107.981 108.800 -0.005 0.000 3.088 53 G HA2 0.147 4.107 3.960 0.000 0.000 0.217 53 G HA3 0.147 4.107 3.960 0.000 0.000 0.217 53 G C 0.159 175.056 174.900 -0.005 0.000 1.159 53 G CA -0.345 44.752 45.100 -0.004 0.000 0.760 53 G HN 0.336 nan 8.290 nan 0.000 0.550 54 N N 0.865 119.561 118.700 -0.006 0.000 2.515 54 N HA 0.287 5.027 4.740 0.000 0.000 0.279 54 N C -1.238 174.268 175.510 -0.008 0.000 1.164 54 N CA -2.047 50.999 53.050 -0.007 0.000 0.982 54 N CB 1.920 40.401 38.487 -0.009 0.000 1.170 54 N HN -0.150 nan 8.380 nan 0.000 0.474 55 P HA -0.141 nan 4.420 nan 0.000 0.216 55 P C -0.267 177.027 177.300 -0.009 0.000 1.150 55 P CA 1.310 64.405 63.100 -0.008 0.000 0.837 55 P CB 0.455 32.151 31.700 -0.007 0.000 0.786 56 E N -0.437 119.755 120.200 -0.012 0.000 2.207 56 E HA 0.211 4.561 4.350 0.000 0.000 0.250 56 E C -1.953 174.636 176.600 -0.019 0.000 0.890 56 E CA -2.289 54.102 56.400 -0.015 0.000 0.749 56 E CB 1.307 30.997 29.700 -0.017 0.000 1.193 56 E HN -0.059 nan 8.360 nan 0.000 0.423 57 P HA -0.049 nan 4.420 nan 0.000 0.220 57 P C -0.059 177.222 177.300 -0.032 0.000 1.148 57 P CA 0.448 63.535 63.100 -0.022 0.000 0.803 57 P CB 0.159 31.847 31.700 -0.019 0.000 0.782 58 A N -0.262 122.535 122.820 -0.038 0.000 2.520 58 A HA 0.178 4.498 4.320 0.000 0.000 0.245 58 A C 1.262 178.812 177.584 -0.057 0.000 1.072 58 A CA 0.128 52.132 52.037 -0.055 0.000 0.761 58 A CB -0.010 18.957 19.000 -0.056 0.000 1.004 58 A HN -0.042 nan 8.150 nan 0.000 0.499 59 V N 1.914 121.787 119.914 -0.068 0.000 2.735 59 V HA 0.532 4.652 4.120 0.000 0.000 0.234 59 V C 1.052 177.076 176.094 -0.118 0.000 1.121 59 V CA 1.441 63.703 62.300 -0.064 0.000 1.160 59 V CB -0.617 31.190 31.823 -0.026 0.000 0.908 59 V HN 1.326 nan 8.190 nan 0.000 0.495 60 A N -0.790 121.924 122.820 -0.177 0.000 2.605 60 A HA 0.679 4.999 4.320 0.000 0.000 0.294 60 A C -0.816 176.523 177.584 -0.408 0.000 1.062 60 A CA -0.278 51.541 52.037 -0.364 0.000 0.682 60 A CB 1.512 20.162 19.000 -0.584 0.000 1.278 60 A HN 0.120 nan 8.150 nan 0.000 0.410 61 T N 1.590 115.871 114.554 -0.455 0.000 2.809 61 T HA 0.584 4.934 4.350 0.000 0.000 0.284 61 T C -1.082 173.341 174.700 -0.462 0.000 0.992 61 T CA 0.096 61.999 62.100 -0.328 0.000 0.957 61 T CB 0.123 68.910 68.868 -0.134 0.000 0.942 61 T HN 0.337 nan 8.240 nan 0.000 0.439 62 F N 3.297 123.153 119.950 -0.158 0.000 2.371 62 F HA 0.369 4.896 4.527 0.000 0.000 0.363 62 F C 0.973 176.514 175.800 -0.431 0.000 1.122 62 F CA -0.956 56.831 58.000 -0.355 0.000 1.129 62 F CB 0.736 39.459 39.000 -0.461 0.000 1.173 62 F HN 0.376 nan 8.300 nan 0.000 0.489 63 N N 4.729 123.282 118.700 -0.245 0.000 2.444 63 N HA 0.260 5.000 4.740 0.000 0.000 0.262 63 N C -1.157 174.230 175.510 -0.204 0.000 0.974 63 N CA -0.396 52.570 53.050 -0.140 0.000 0.933 63 N CB 1.252 39.717 38.487 -0.036 0.000 1.137 63 N HN 0.346 nan 8.380 nan 0.000 0.498 64 F N 0.795 120.807 119.950 0.103 0.000 2.424 64 F HA 0.350 4.877 4.527 0.000 0.000 0.356 64 F C 1.581 177.413 175.800 0.053 0.000 1.110 64 F CA -0.452 57.594 58.000 0.076 0.000 1.161 64 F CB 0.939 39.978 39.000 0.064 0.000 1.115 64 F HN 0.349 nan 8.300 nan 0.000 0.507 65 G N 2.938 111.856 108.800 0.197 0.000 2.537 65 G HA2 0.388 4.348 3.960 0.000 0.000 0.297 65 G HA3 0.388 4.348 3.960 0.000 0.000 0.297 65 G C -1.897 173.072 174.900 0.115 0.000 1.310 65 G CA -1.253 43.921 45.100 0.123 0.000 1.027 65 G HN 0.418 nan 8.290 nan 0.000 0.505 66 P HA 0.042 nan 4.420 nan 0.000 0.222 66 P C 1.467 178.798 177.300 0.052 0.000 1.147 66 P CA 1.350 64.484 63.100 0.056 0.000 0.790 66 P CB 0.297 32.021 31.700 0.040 0.000 0.780 67 A N -0.811 122.044 122.820 0.058 0.000 2.251 67 A HA 0.444 4.764 4.320 0.000 0.000 0.209 67 A C 1.182 178.802 177.584 0.061 0.000 1.187 67 A CA 0.106 52.173 52.037 0.050 0.000 0.823 67 A CB -0.834 18.192 19.000 0.044 0.000 0.846 67 A HN 0.218 nan 8.150 nan 0.000 0.486 68 A N -0.447 122.426 122.820 0.088 0.000 2.440 68 A HA 0.559 4.879 4.320 0.000 0.000 0.251 68 A C 1.375 178.980 177.584 0.036 0.000 1.089 68 A CA 0.271 52.367 52.037 0.099 0.000 0.779 68 A CB 0.299 19.413 19.000 0.191 0.000 1.022 68 A HN 0.984 nan 8.150 nan 0.000 0.492 69 A N 2.030 124.859 122.820 0.016 0.000 2.016 69 A HA 0.323 4.643 4.320 0.000 0.000 0.217 69 A C 0.571 178.126 177.584 -0.048 0.000 1.162 69 A CA 1.611 53.641 52.037 -0.011 0.000 0.662 69 A CB -0.369 18.627 19.000 -0.007 0.000 0.812 69 A HN 0.998 nan 8.150 nan 0.000 0.450 70 D N -4.021 116.327 120.400 -0.086 0.000 2.665 70 D HA 0.429 5.069 4.640 0.000 0.000 0.287 70 D C -1.029 175.062 176.300 -0.350 0.000 1.266 70 D CA -0.652 53.248 54.000 -0.166 0.000 0.830 70 D CB 0.146 40.871 40.800 -0.125 0.000 1.356 70 D HN -0.159 nan 8.370 nan 0.000 0.437 71 Q N -0.381 119.109 119.800 -0.517 0.000 2.819 71 Q HA 0.345 4.685 4.340 0.000 0.000 0.392 71 Q C -0.717 174.847 176.000 -0.727 0.000 1.088 71 Q CA -0.216 54.892 55.803 -1.158 0.000 1.062 71 Q CB 0.704 28.798 28.738 -1.072 0.000 1.369 71 Q HN 0.251 nan 8.270 nan 0.000 0.434 72 R N 0.448 120.733 120.500 -0.358 0.000 2.460 72 R HA 0.840 5.180 4.340 0.000 0.000 0.303 72 R C -1.226 175.114 176.300 0.066 0.000 0.968 72 R CA -0.426 55.612 56.100 -0.104 0.000 0.889 72 R CB 0.953 31.204 30.300 -0.082 0.000 1.123 72 R HN 0.319 nan 8.270 nan 0.000 0.455 73 A N 2.427 125.223 122.820 -0.040 0.000 2.486 73 A HA 0.787 5.107 4.320 0.000 0.000 0.300 73 A C -1.652 175.761 177.584 -0.284 0.000 1.048 73 A CA -0.564 51.336 52.037 -0.228 0.000 0.696 73 A CB 1.964 20.516 19.000 -0.748 0.000 1.278 73 A HN 0.796 nan 8.150 nan 0.000 0.405 74 A N 0.840 123.556 122.820 -0.174 0.000 2.414 74 A HA 0.956 5.276 4.320 0.000 0.000 0.306 74 A C -0.273 177.301 177.584 -0.015 0.000 1.054 74 A CA -0.037 51.942 52.037 -0.096 0.000 0.724 74 A CB 1.801 20.775 19.000 -0.044 0.000 1.267 74 A HN 1.659 nan 8.150 nan 0.000 0.418 75 T N 0.294 114.866 114.554 0.030 0.000 2.671 75 T HA 0.649 4.999 4.350 0.000 0.000 0.300 75 T C -1.341 173.396 174.700 0.062 0.000 1.238 75 T CA -0.607 61.548 62.100 0.091 0.000 1.020 75 T CB 1.135 70.134 68.868 0.219 0.000 1.503 75 T HN 0.724 nan 8.240 nan 0.000 0.497 76 R N 1.080 121.616 120.500 0.060 0.000 2.621 76 R HA 0.750 5.090 4.340 0.000 0.000 0.292 76 R C -0.555 175.769 176.300 0.040 0.000 0.969 76 R CA -0.773 55.352 56.100 0.040 0.000 0.887 76 R CB 1.753 32.069 30.300 0.027 0.000 1.180 76 R HN 0.709 nan 8.270 nan 0.000 0.450 77 I N -1.810 118.779 120.570 0.032 0.000 3.239 77 I HA 0.633 4.803 4.170 0.000 0.000 0.314 77 I C -0.913 175.212 176.117 0.014 0.000 1.126 77 I CA -1.562 59.753 61.300 0.025 0.000 0.973 77 I CB 2.336 40.355 38.000 0.031 0.000 1.252 77 I HN 0.378 nan 8.210 nan 0.000 0.463 78 R N 2.440 122.945 120.500 0.008 0.000 2.393 78 R HA 0.750 5.090 4.340 0.000 0.000 0.310 78 R C -1.388 174.913 176.300 0.002 0.000 0.968 78 R CA -0.594 55.508 56.100 0.003 0.000 0.867 78 R CB 1.859 32.159 30.300 -0.000 0.000 1.124 78 R HN 0.532 nan 8.270 nan 0.000 0.450 79 L N 2.080 123.304 121.223 0.002 0.000 2.376 79 L HA 0.405 4.745 4.340 0.000 0.000 0.275 79 L C 0.860 177.730 176.870 -0.000 0.000 0.987 79 L CA -0.553 54.287 54.840 0.001 0.000 0.828 79 L CB 2.036 44.096 42.059 0.002 0.000 1.249 79 L HN 0.828 nan 8.230 nan 0.000 0.409 80 A N 3.414 126.233 122.820 -0.002 0.000 2.067 80 A HA -0.024 4.296 4.320 0.000 0.000 0.219 80 A C 0.607 178.190 177.584 -0.001 0.000 1.158 80 A CA 1.303 53.339 52.037 -0.002 0.000 0.661 80 A CB -0.117 18.881 19.000 -0.003 0.000 0.801 80 A HN 0.830 nan 8.150 nan 0.000 0.452 81 Q N -4.019 115.780 119.800 -0.001 0.000 2.776 81 Q HA 0.369 4.709 4.340 0.000 0.000 0.289 81 Q C -0.831 175.169 176.000 -0.000 0.000 0.912 81 Q CA -0.688 55.115 55.803 -0.000 0.000 0.789 81 Q CB -0.089 28.649 28.738 -0.001 0.000 1.498 81 Q HN -0.068 nan 8.270 nan 0.000 0.408 82 T N 2.507 117.061 114.554 0.000 0.000 2.849 82 T HA 0.175 4.525 4.350 0.000 0.000 0.289 82 T C -0.545 174.155 174.700 0.000 0.000 1.010 82 T CA 1.151 63.251 62.100 0.001 0.000 1.161 82 T CB -0.285 68.583 68.868 0.001 0.000 0.989 82 T HN 0.579 nan 8.240 nan 0.000 0.523 83 Q N 1.549 121.350 119.800 0.000 0.000 2.841 83 Q HA 0.410 4.750 4.340 0.000 0.000 0.309 83 Q C -2.078 173.923 176.000 0.000 0.000 0.868 83 Q CA -1.208 54.595 55.803 0.000 0.000 0.760 83 Q CB 1.053 29.791 28.738 -0.001 0.000 1.454 83 Q HN 0.269 nan 8.270 nan 0.000 0.449 84 D N 0.959 121.359 120.400 0.000 0.000 2.225 84 D HA 0.444 5.084 4.640 0.000 0.000 0.248 84 D C -0.715 175.585 176.300 -0.001 0.000 1.096 84 D CA -0.212 53.788 54.000 0.000 0.000 0.863 84 D CB 1.884 42.684 40.800 0.000 0.000 1.156 84 D HN 0.327 nan 8.370 nan 0.000 0.450 85 V N 3.601 123.516 119.914 0.001 0.000 2.427 85 V HA 0.420 4.540 4.120 0.000 0.000 0.286 85 V C 0.456 176.549 176.094 -0.000 0.000 1.034 85 V CA -0.654 61.647 62.300 0.001 0.000 0.893 85 V CB 1.296 33.122 31.823 0.006 0.000 0.982 85 V HN 0.358 nan 8.190 nan 0.000 0.452 86 I N 3.711 124.278 120.570 -0.006 0.000 2.465 86 I HA 0.730 4.900 4.170 0.000 0.000 0.291 86 I C 0.163 176.270 176.117 -0.016 0.000 1.014 86 I CA -0.509 60.785 61.300 -0.010 0.000 1.093 86 I CB 1.920 39.910 38.000 -0.018 0.000 1.267 86 I HN 0.678 nan 8.210 nan 0.000 0.431 87 A N 7.589 130.405 122.820 -0.007 0.000 2.330 87 A HA 0.904 5.224 4.320 0.000 0.000 0.327 87 A C -0.929 176.647 177.584 -0.014 0.000 1.155 87 A CA -0.473 51.560 52.037 -0.007 0.000 0.803 87 A CB 0.897 19.909 19.000 0.020 0.000 1.208 87 A HN 0.690 nan 8.150 nan 0.000 0.477 88 L N 1.852 123.037 121.223 -0.064 0.000 2.381 88 L HA 0.697 5.037 4.340 0.000 0.000 0.274 88 L C 0.167 177.109 176.870 0.120 0.000 0.988 88 L CA -0.479 54.353 54.840 -0.014 0.000 0.824 88 L CB 2.027 43.973 42.059 -0.188 0.000 1.263 88 L HN 0.793 nan 8.230 nan 0.000 0.410 89 A N 3.777 126.758 122.820 0.268 0.000 2.330 89 A HA 0.725 5.045 4.320 0.000 0.000 0.327 89 A C -0.717 177.080 177.584 0.355 0.000 1.155 89 A CA -0.552 51.683 52.037 0.330 0.000 0.803 89 A CB 1.694 20.808 19.000 0.189 0.000 1.208 89 A HN 0.719 nan 8.150 nan 0.000 0.477 93 D N 0.028 120.421 120.400 -0.012 0.000 2.349 93 D HA 0.344 4.984 4.640 0.000 0.000 0.224 93 D C 1.333 177.617 176.300 -0.028 0.000 1.029 93 D CA 1.313 55.303 54.000 -0.016 0.000 0.879 93 D CB -0.184 40.610 40.800 -0.011 0.000 0.906 93 D HN 1.473 nan 8.370 nan 0.000 0.528 94 G N 0.193 108.968 108.800 -0.041 0.000 2.176 94 G HA2 -0.302 3.658 3.960 0.000 0.000 0.253 94 G HA3 -0.302 3.658 3.960 0.000 0.000 0.253 94 G C 0.437 175.298 174.900 -0.065 0.000 0.979 94 G CA 0.443 45.501 45.100 -0.070 0.000 0.641 94 G HN 0.818 nan 8.290 nan 0.000 0.530 95 S N -0.710 114.969 115.700 -0.034 0.000 2.579 95 S HA 0.645 5.115 4.470 0.000 0.000 0.275 95 S C 0.123 174.719 174.600 -0.006 0.000 1.345 95 S CA -0.002 58.188 58.200 -0.016 0.000 1.031 95 S CB 2.531 65.731 63.200 -0.001 0.000 0.892 95 S HN 1.102 nan 8.310 nan 0.000 0.529 96 V N 2.001 121.928 119.914 0.021 0.000 2.680 96 V HA 0.679 4.799 4.120 0.000 0.000 0.309 96 V C -0.023 176.126 176.094 0.091 0.000 1.052 96 V CA -0.736 61.611 62.300 0.078 0.000 0.908 96 V CB 1.665 33.558 31.823 0.116 0.000 1.001 96 V HN 1.027 nan 8.190 nan 0.000 0.431 97 V N 1.478 121.462 119.914 0.117 0.000 2.864 97 V HA 0.782 4.902 4.120 0.000 0.000 0.314 97 V C -0.682 175.470 176.094 0.096 0.000 1.073 97 V CA -0.933 61.420 62.300 0.087 0.000 0.956 97 V CB 1.849 33.709 31.823 0.062 0.000 1.023 97 V HN 0.896 nan 8.190 nan 0.000 0.435 98 K N 2.011 122.450 120.400 0.066 0.000 2.378 98 K HA 0.879 5.199 4.320 0.000 0.000 0.252 98 K C -0.808 175.812 176.600 0.034 0.000 0.931 98 K CA -0.350 55.968 56.287 0.052 0.000 0.794 98 K CB 2.126 34.654 32.500 0.046 0.000 1.181 98 K HN 1.295 nan 8.250 nan 0.000 0.425 99 A N 2.981 125.817 122.820 0.026 0.000 2.413 99 A HA 0.552 4.872 4.320 0.000 0.000 0.307 99 A C -1.561 176.030 177.584 0.011 0.000 1.087 99 A CA -0.640 51.407 52.037 0.017 0.000 0.750 99 A CB 1.879 20.889 19.000 0.015 0.000 1.296 99 A HN 0.727 nan 8.150 nan 0.000 0.423 100 Q N 0.076 119.881 119.800 0.009 0.000 2.340 100 Q HA 0.665 5.005 4.340 0.000 0.000 0.276 100 Q C -1.488 174.515 176.000 0.005 0.000 1.048 100 Q CA -0.363 55.443 55.803 0.006 0.000 0.832 100 Q CB 2.393 31.134 28.738 0.006 0.000 1.373 100 Q HN 0.835 nan 8.270 nan 0.000 0.409 101 T N 1.164 115.720 114.554 0.004 0.000 2.932 101 T HA 0.438 4.788 4.350 0.000 0.000 0.318 101 T C -1.312 173.390 174.700 0.003 0.000 1.265 101 T CA -0.252 61.850 62.100 0.003 0.000 1.036 101 T CB 1.892 70.762 68.868 0.003 0.000 1.209 101 T HN 0.550 nan 8.240 nan 0.000 0.484 102 T N 2.875 117.430 114.554 0.002 0.000 2.780 102 T HA 0.539 4.889 4.350 0.000 0.000 0.294 102 T C -0.367 174.334 174.700 0.002 0.000 0.949 102 T CA -0.347 61.754 62.100 0.002 0.000 1.074 102 T CB 0.678 69.547 68.868 0.002 0.000 0.910 102 T HN 0.414 nan 8.240 nan 0.000 0.501 103 V N 5.151 125.066 119.914 0.002 0.000 2.409 103 V HA 0.342 4.462 4.120 0.000 0.000 0.291 103 V C 0.238 176.333 176.094 0.002 0.000 1.020 103 V CA -0.990 61.311 62.300 0.002 0.000 0.848 103 V CB 1.413 33.238 31.823 0.003 0.000 0.990 103 V HN 0.746 nan 8.190 nan 0.000 0.430 104 K N 3.337 123.737 120.400 0.002 0.000 2.249 104 K HA 0.622 4.942 4.320 0.000 0.000 0.280 104 K C -0.893 175.708 176.600 0.002 0.000 1.033 104 K CA -0.380 55.908 56.287 0.001 0.000 0.946 104 K CB 1.745 34.245 32.500 0.001 0.000 1.005 104 K HN 0.450 nan 8.250 nan 0.000 0.469 105 V N 2.929 122.844 119.914 0.001 0.000 2.487 105 V HA 0.097 4.217 4.120 0.000 0.000 0.298 105 V C 0.640 176.735 176.094 0.001 0.000 1.028 105 V CA -0.551 61.750 62.300 0.001 0.000 0.860 105 V CB 1.671 33.495 31.823 0.001 0.000 0.991 105 V HN 0.906 nan 8.190 nan 0.000 0.427 106 T N 4.322 118.877 114.554 0.001 0.000 2.815 106 T HA 0.279 4.629 4.350 0.000 0.000 0.244 106 T C 0.688 175.388 174.700 0.001 0.000 1.040 106 T CA 0.927 63.028 62.100 0.001 0.000 1.176 106 T CB 0.023 68.891 68.868 0.001 0.000 0.880 106 T HN 0.418 nan 8.240 nan 0.000 0.414 107 I N 2.220 122.790 120.570 0.001 0.000 2.352 107 I HA 0.368 4.538 4.170 0.000 0.000 0.290 107 I C 1.001 177.118 176.117 0.001 0.000 1.036 107 I CA -0.715 60.586 61.300 0.001 0.000 1.336 107 I CB 0.842 38.842 38.000 0.001 0.000 1.407 107 I HN 0.201 nan 8.210 nan 0.000 0.497 108 G N 4.450 113.250 108.800 0.000 0.000 2.398 108 G HA2 0.414 4.375 3.960 0.000 0.000 0.246 108 G HA3 0.414 4.375 3.960 0.000 0.000 0.246 108 G C 0.314 175.214 174.900 -0.000 0.000 1.289 108 G CA -0.232 44.868 45.100 -0.000 0.000 0.869 108 G HN 0.768 nan 8.290 nan 0.000 0.543 201 S N 0.000 115.705 115.700 0.009 0.000 2.498 201 S HA 0.000 4.470 4.470 0.000 0.000 0.327 201 S CA 0.000 58.204 58.200 0.006 0.000 1.107 201 S CB 0.000 63.203 63.200 0.005 0.000 0.593 201 S HN 0.000 nan 8.310 nan 0.000 0.517