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_D DATA FIRST_RESID 1 DATA SEQUENCE STVDELTAAF TGGAATGEGG LTLTAPEIAE NGNTVPIEVK APGAVAIXLL DATA SEQUENCE AAGNPEPAVA TFNFGPAAAD QRAATRIRLA QTQDVIALAK XADGSVVKAQ DATA SEQUENCE TTVKVTIGGX GXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXG 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 0.000 174.600 174.600 0.000 0.000 1.055 1 S CA 0.000 58.201 58.200 0.001 0.000 1.107 1 S CB 0.000 63.200 63.200 0.000 0.000 0.593 2 T N -0.396 114.159 114.554 0.003 0.000 2.940 2 T HA 0.648 4.998 4.350 0.000 0.000 0.288 2 T C 1.148 175.849 174.700 0.002 0.000 1.045 2 T CA -0.529 61.572 62.100 0.002 0.000 1.018 2 T CB 1.034 69.904 68.868 0.004 0.000 1.151 2 T HN 0.385 nan 8.240 nan 0.000 0.529 3 V N 1.035 120.949 119.914 -0.000 0.000 2.392 3 V HA -0.147 3.973 4.120 0.000 0.000 0.249 3 V C 2.494 178.592 176.094 0.007 0.000 1.059 3 V CA 2.085 64.384 62.300 -0.002 0.000 1.051 3 V CB -0.702 31.119 31.823 -0.004 0.000 0.658 3 V HN 0.932 nan 8.190 nan 0.000 0.455 4 D N -0.428 119.978 120.400 0.011 0.000 2.117 4 D HA -0.172 4.468 4.640 0.000 0.000 0.197 4 D C 2.180 178.494 176.300 0.024 0.000 0.987 4 D CA 1.413 55.424 54.000 0.018 0.000 0.829 4 D CB 0.091 40.900 40.800 0.015 0.000 0.961 4 D HN 0.595 nan 8.370 nan 0.000 0.460 5 E N 0.284 120.497 120.200 0.020 0.000 2.047 5 E HA -0.090 4.260 4.350 0.000 0.000 0.191 5 E C 2.407 179.029 176.600 0.036 0.000 0.987 5 E CA 0.387 56.802 56.400 0.025 0.000 0.799 5 E CB -0.011 29.700 29.700 0.017 0.000 0.752 5 E HN 0.212 nan 8.360 nan 0.000 0.449 6 L N 0.724 121.965 121.223 0.031 0.000 2.083 6 L HA -0.173 4.167 4.340 0.000 0.000 0.209 6 L C 2.467 179.383 176.870 0.077 0.000 1.083 6 L CA 1.118 55.983 54.840 0.042 0.000 0.752 6 L CB -0.385 41.678 42.059 0.008 0.000 0.899 6 L HN 0.210 nan 8.230 nan 0.000 0.433 7 T N -0.294 114.296 114.554 0.060 0.000 2.708 7 T HA -0.188 4.162 4.350 0.000 0.000 0.266 7 T C 1.996 176.771 174.700 0.124 0.000 1.037 7 T CA 1.331 63.487 62.100 0.093 0.000 1.146 7 T CB -0.282 68.619 68.868 0.056 0.000 0.865 7 T HN 0.453 nan 8.240 nan 0.000 0.435 8 A N 1.550 124.418 122.820 0.080 0.000 1.908 8 A HA 0.089 4.409 4.320 0.000 0.000 0.218 8 A C 2.646 180.273 177.584 0.072 0.000 1.181 8 A CA 2.006 54.082 52.037 0.065 0.000 0.627 8 A CB -1.197 17.828 19.000 0.042 0.000 0.818 8 A HN 0.516 nan 8.150 nan 0.000 0.445 9 A N -1.162 121.708 122.820 0.084 0.000 1.858 9 A HA -0.063 4.257 4.320 0.000 0.000 0.216 9 A C 2.091 179.743 177.584 0.113 0.000 1.190 9 A CA 1.689 53.776 52.037 0.083 0.000 0.617 9 A CB -0.844 18.205 19.000 0.081 0.000 0.827 9 A HN 0.657 nan 8.150 nan 0.000 0.443 10 F N 1.351 121.307 119.950 0.009 0.000 2.095 10 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 10 F C 2.559 178.368 175.800 0.015 0.000 1.104 10 F CA 2.343 60.351 58.000 0.013 0.000 1.232 10 F CB -0.639 38.371 39.000 0.017 0.000 0.987 10 F HN 0.233 nan 8.300 nan 0.000 0.475 11 T N -0.266 114.369 114.554 0.135 0.000 2.614 11 T HA -0.031 4.319 4.350 0.000 0.000 0.263 11 T C 1.337 176.015 174.700 -0.037 0.000 1.055 11 T CA 1.448 63.567 62.100 0.032 0.000 1.162 11 T CB -1.380 67.542 68.868 0.090 0.000 0.863 11 T HN 0.545 nan 8.240 nan 0.000 0.414 12 G N 1.178 109.978 108.800 -0.001 0.000 2.369 12 G HA2 0.053 4.013 3.960 0.000 0.000 0.286 12 G HA3 0.053 4.013 3.960 0.000 0.000 0.286 12 G C 1.004 175.889 174.900 -0.025 0.000 0.938 12 G CA 0.404 45.496 45.100 -0.013 0.000 1.271 12 G HN 1.375 nan 8.290 nan 0.000 0.488 13 G N -1.471 107.321 108.800 -0.013 0.000 2.148 13 G HA2 0.139 4.099 3.960 0.000 0.000 0.254 13 G HA3 0.139 4.099 3.960 0.000 0.000 0.254 13 G C 0.863 175.750 174.900 -0.021 0.000 0.981 13 G CA 1.140 46.231 45.100 -0.014 0.000 0.670 13 G HN 2.395 nan 8.290 nan 0.000 0.528 14 A N 0.153 122.954 122.820 -0.031 0.000 2.462 14 A HA 0.783 5.103 4.320 0.000 0.000 0.243 14 A C 1.160 178.734 177.584 -0.015 0.000 1.076 14 A CA 0.911 52.926 52.037 -0.036 0.000 0.773 14 A CB 0.348 19.311 19.000 -0.062 0.000 1.010 14 A HN 2.152 nan 8.150 nan 0.000 0.493 15 A N 2.740 125.552 122.820 -0.014 0.000 2.565 15 A HA 0.403 4.723 4.320 0.000 0.000 0.237 15 A C 0.859 178.445 177.584 0.003 0.000 1.053 15 A CA 0.465 52.499 52.037 -0.005 0.000 0.755 15 A CB -0.544 18.453 19.000 -0.006 0.000 0.980 15 A HN 0.920 nan 8.150 nan 0.000 0.506 16 T N 2.981 117.541 114.554 0.009 0.000 2.829 16 T HA 0.356 4.706 4.350 0.000 0.000 0.293 16 T C 1.080 175.789 174.700 0.015 0.000 0.970 16 T CA 0.831 62.941 62.100 0.016 0.000 1.168 16 T CB 0.319 69.197 68.868 0.017 0.000 0.911 16 T HN 0.972 nan 8.240 nan 0.000 0.535 17 G N 2.294 111.107 108.800 0.021 0.000 2.544 17 G HA2 0.175 4.135 3.960 0.000 0.000 0.242 17 G HA3 0.175 4.135 3.960 0.000 0.000 0.242 17 G C 0.632 175.541 174.900 0.016 0.000 1.247 17 G CA -0.429 44.682 45.100 0.019 0.000 0.840 17 G HN 0.801 nan 8.290 nan 0.000 0.578 18 E N 0.199 120.405 120.200 0.010 0.000 2.340 18 E HA 0.155 4.505 4.350 0.000 0.000 0.194 18 E C 1.875 178.479 176.600 0.006 0.000 0.996 18 E CA 0.440 56.844 56.400 0.007 0.000 0.869 18 E CB 0.017 29.719 29.700 0.004 0.000 0.835 18 E HN 0.593 nan 8.360 nan 0.000 0.493 19 G N -0.460 108.344 108.800 0.007 0.000 2.683 19 G HA2 0.382 4.342 3.960 0.000 0.000 0.260 19 G HA3 0.382 4.342 3.960 0.000 0.000 0.260 19 G C 0.188 175.091 174.900 0.005 0.000 1.238 19 G CA -0.118 44.984 45.100 0.003 0.000 0.934 19 G HN 0.234 nan 8.290 nan 0.000 0.534 20 G N -1.742 107.058 108.800 -0.001 0.000 2.454 20 G HA2 0.617 4.577 3.960 0.000 0.000 0.329 20 G HA3 0.617 4.577 3.960 0.000 0.000 0.329 20 G C -1.557 173.342 174.900 -0.003 0.000 1.177 20 G CA -0.489 44.610 45.100 -0.001 0.000 0.951 20 G HN 1.042 nan 8.290 nan 0.000 0.485 21 L N 0.264 121.488 121.223 0.001 0.000 2.516 21 L HA 0.612 4.952 4.340 0.000 0.000 0.267 21 L C -0.417 176.452 176.870 -0.002 0.000 0.957 21 L CA -0.338 54.503 54.840 0.001 0.000 0.860 21 L CB 1.946 44.017 42.059 0.021 0.000 1.265 21 L HN 0.469 nan 8.230 nan 0.000 0.403 22 T N 5.653 120.200 114.554 -0.012 0.000 2.795 22 T HA 0.671 5.021 4.350 0.000 0.000 0.282 22 T C -0.897 173.797 174.700 -0.011 0.000 0.980 22 T CA -0.179 61.914 62.100 -0.013 0.000 1.012 22 T CB 1.273 70.129 68.868 -0.021 0.000 0.936 22 T HN 0.560 nan 8.240 nan 0.000 0.457 23 L N 3.477 124.696 121.223 -0.006 0.000 2.372 23 L HA 0.571 4.911 4.340 0.000 0.000 0.273 23 L C -0.587 176.281 176.870 -0.004 0.000 0.989 23 L CA -0.043 54.795 54.840 -0.002 0.000 0.841 23 L CB 1.567 43.630 42.059 0.007 0.000 1.225 23 L HN 0.597 nan 8.230 nan 0.000 0.414 24 T N 4.303 118.853 114.554 -0.008 0.000 2.797 24 T HA 0.941 5.291 4.350 0.000 0.000 0.279 24 T C -0.521 174.177 174.700 -0.002 0.000 0.991 24 T CA -0.202 61.894 62.100 -0.007 0.000 0.979 24 T CB 1.509 70.370 68.868 -0.012 0.000 0.943 24 T HN 0.858 nan 8.240 nan 0.000 0.444 25 A N 4.030 126.850 122.820 0.000 0.000 2.606 25 A HA 0.878 5.198 4.320 0.000 0.000 0.293 25 A C -2.831 174.755 177.584 0.002 0.000 1.082 25 A CA -1.538 50.501 52.037 0.003 0.000 0.685 25 A CB 0.737 19.741 19.000 0.007 0.000 1.284 25 A HN 0.602 nan 8.150 nan 0.000 0.408 26 P HA 0.163 nan 4.420 nan 0.000 0.272 26 P C 0.449 177.750 177.300 0.002 0.000 1.223 26 P CA 0.055 63.156 63.100 0.002 0.000 0.784 26 P CB 0.814 32.515 31.700 0.002 0.000 0.923 27 E N 1.506 121.707 120.200 0.001 0.000 2.110 27 E HA -0.124 4.226 4.350 0.000 0.000 0.193 27 E C 0.274 176.875 176.600 0.002 0.000 0.988 27 E CA 0.707 57.108 56.400 0.001 0.000 0.804 27 E CB -0.047 29.653 29.700 0.001 0.000 0.745 27 E HN 0.379 nan 8.360 nan 0.000 0.458 28 I N 0.420 120.991 120.570 0.002 0.000 2.512 28 I HA 0.472 4.642 4.170 0.000 0.000 0.287 28 I C -1.565 174.553 176.117 0.002 0.000 1.069 28 I CA -0.892 60.409 61.300 0.002 0.000 1.056 28 I CB 1.914 39.915 38.000 0.002 0.000 1.229 28 I HN 0.154 nan 8.210 nan 0.000 0.429 29 A N 5.439 128.261 122.820 0.003 0.000 2.271 29 A HA 0.500 4.820 4.320 0.000 0.000 0.317 29 A C 0.748 178.334 177.584 0.003 0.000 1.245 29 A CA -0.421 51.617 52.037 0.003 0.000 0.857 29 A CB 1.002 20.004 19.000 0.005 0.000 1.175 29 A HN 0.856 nan 8.150 nan 0.000 0.512 30 E N 2.809 123.011 120.200 0.003 0.000 2.038 30 E HA -0.179 4.171 4.350 0.000 0.000 0.195 30 E C 0.509 177.110 176.600 0.002 0.000 1.000 30 E CA 1.819 58.221 56.400 0.002 0.000 0.803 30 E CB 0.023 29.724 29.700 0.002 0.000 0.750 30 E HN 0.639 nan 8.360 nan 0.000 0.448 31 N N -0.119 118.582 118.700 0.003 0.000 2.546 31 N HA 0.194 4.934 4.740 0.000 0.000 0.238 31 N C 0.463 175.975 175.510 0.004 0.000 0.984 31 N CA 0.399 53.451 53.050 0.003 0.000 0.935 31 N CB 1.110 39.599 38.487 0.003 0.000 1.122 31 N HN 0.214 nan 8.380 nan 0.000 0.510 32 G N 2.892 111.693 108.800 0.003 0.000 2.498 32 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 32 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 32 G C 1.080 175.982 174.900 0.003 0.000 1.119 32 G CA 0.464 45.566 45.100 0.003 0.000 0.766 32 G HN 0.660 nan 8.290 nan 0.000 0.552 33 N N -0.934 117.768 118.700 0.003 0.000 2.381 33 N HA 0.009 4.749 4.740 0.000 0.000 0.182 33 N C 0.588 176.101 175.510 0.005 0.000 1.025 33 N CA 1.037 54.088 53.050 0.003 0.000 0.888 33 N CB 0.173 38.662 38.487 0.002 0.000 0.965 33 N HN 0.175 nan 8.380 nan 0.000 0.438 34 T N 0.725 115.283 114.554 0.006 0.000 3.298 34 T HA 0.247 4.597 4.350 0.000 0.000 0.318 34 T C -1.366 173.340 174.700 0.010 0.000 1.165 34 T CA -0.467 61.638 62.100 0.009 0.000 1.557 34 T CB -0.085 68.788 68.868 0.008 0.000 0.898 34 T HN -0.276 nan 8.240 nan 0.000 0.585 35 V N 7.015 126.936 119.914 0.013 0.000 2.350 35 V HA 0.501 4.621 4.120 0.000 0.000 0.276 35 V C -2.046 174.059 176.094 0.018 0.000 1.028 35 V CA -2.032 60.276 62.300 0.013 0.000 0.860 35 V CB 1.230 33.061 31.823 0.012 0.000 0.990 35 V HN 0.569 nan 8.190 nan 0.000 0.453 36 P HA 0.356 nan 4.420 nan 0.000 0.276 36 P C -1.012 176.297 177.300 0.015 0.000 1.235 36 P CA -0.023 63.086 63.100 0.015 0.000 0.772 36 P CB 1.185 32.890 31.700 0.009 0.000 0.871 37 I N 2.127 122.709 120.570 0.020 0.000 2.647 37 I HA 0.435 4.605 4.170 0.000 0.000 0.295 37 I C 0.186 176.299 176.117 -0.007 0.000 1.078 37 I CA -0.788 60.522 61.300 0.016 0.000 1.048 37 I CB 2.210 40.237 38.000 0.044 0.000 1.239 37 I HN 0.419 nan 8.210 nan 0.000 0.421 38 E N 4.597 124.782 120.200 -0.024 0.000 2.256 38 E HA 0.625 4.975 4.350 0.000 0.000 0.268 38 E C -1.555 175.008 176.600 -0.061 0.000 0.877 38 E CA -0.599 55.766 56.400 -0.058 0.000 0.757 38 E CB 2.696 32.369 29.700 -0.046 0.000 1.183 38 E HN 0.454 nan 8.360 nan 0.000 0.418 39 V N 0.926 120.777 119.914 -0.105 0.000 2.715 39 V HA 0.714 4.834 4.120 0.000 0.000 0.310 39 V C -0.831 175.216 176.094 -0.079 0.000 1.054 39 V CA -0.781 61.476 62.300 -0.072 0.000 0.928 39 V CB 1.652 33.444 31.823 -0.051 0.000 1.007 39 V HN 0.625 nan 8.190 nan 0.000 0.437 40 K N 2.613 122.976 120.400 -0.063 0.000 2.565 40 K HA 0.810 5.130 4.320 0.000 0.000 0.249 40 K C -0.982 175.570 176.600 -0.080 0.000 0.958 40 K CA -0.322 55.910 56.287 -0.091 0.000 0.806 40 K CB 2.294 34.748 32.500 -0.076 0.000 1.194 40 K HN 1.123 nan 8.250 nan 0.000 0.434 41 A N 4.228 126.976 122.820 -0.121 0.000 2.855 41 A HA 0.402 4.722 4.320 0.000 0.000 0.313 41 A C -2.757 174.749 177.584 -0.131 0.000 1.173 41 A CA -1.488 50.498 52.037 -0.085 0.000 0.753 41 A CB 0.396 19.383 19.000 -0.021 0.000 1.200 41 A HN 0.342 nan 8.150 nan 0.000 0.442 42 P HA 0.243 nan 4.420 nan 0.000 0.260 42 P C 1.256 178.503 177.300 -0.090 0.000 1.172 42 P CA 2.317 65.347 63.100 -0.117 0.000 0.760 42 P CB 0.695 32.348 31.700 -0.078 0.000 0.773 43 G N 2.169 110.908 108.800 -0.102 0.000 2.179 43 G HA2 -0.224 3.736 3.960 0.000 0.000 0.260 43 G HA3 -0.224 3.736 3.960 0.000 0.000 0.260 43 G C 0.453 175.334 174.900 -0.031 0.000 0.977 43 G CA -0.023 45.044 45.100 -0.057 0.000 0.641 43 G HN 0.859 nan 8.290 nan 0.000 0.533 44 A N -0.033 122.755 122.820 -0.053 0.000 2.520 44 A HA 0.622 4.942 4.320 0.000 0.000 0.245 44 A C 1.545 179.209 177.584 0.133 0.000 1.072 44 A CA 0.705 52.771 52.037 0.048 0.000 0.761 44 A CB 0.797 19.844 19.000 0.078 0.000 1.004 44 A HN 0.987 nan 8.150 nan 0.000 0.499 45 V N 1.780 121.798 119.914 0.172 0.000 2.649 45 V HA 0.232 4.352 4.120 0.000 0.000 0.248 45 V C 1.218 177.499 176.094 0.311 0.000 1.054 45 V CA 1.879 64.305 62.300 0.210 0.000 1.073 45 V CB -0.884 31.013 31.823 0.125 0.000 0.699 45 V HN 1.138 nan 8.190 nan 0.000 0.463 46 A N -0.602 122.419 122.820 0.336 0.000 2.517 46 A HA 0.781 5.101 4.320 0.000 0.000 0.297 46 A C -1.069 176.763 177.584 0.414 0.000 1.050 46 A CA -0.410 51.844 52.037 0.362 0.000 0.694 46 A CB 1.605 20.798 19.000 0.322 0.000 1.277 46 A HN 0.132 nan 8.150 nan 0.000 0.400 50 L N 3.218 124.414 121.223 -0.046 0.000 2.393 50 L HA 0.995 5.335 4.340 0.000 0.000 0.260 50 L C -0.523 176.335 176.870 -0.021 0.000 1.002 50 L CA -0.811 54.003 54.840 -0.044 0.000 0.818 50 L CB 2.232 44.259 42.059 -0.053 0.000 1.369 50 L HN 0.738 nan 8.230 nan 0.000 0.412 51 A N 0.803 123.612 122.820 -0.018 0.000 2.410 51 A HA 0.705 5.025 4.320 0.000 0.000 0.289 51 A C 0.399 177.978 177.584 -0.008 0.000 1.200 51 A CA -0.073 51.959 52.037 -0.009 0.000 0.751 51 A CB 1.436 20.432 19.000 -0.008 0.000 1.161 51 A HN 0.850 nan 8.150 nan 0.000 0.459 52 A N 1.725 124.542 122.820 -0.005 0.000 2.168 52 A HA 0.326 4.646 4.320 0.000 0.000 0.215 52 A C 1.570 179.153 177.584 -0.002 0.000 1.152 52 A CA 1.604 53.639 52.037 -0.004 0.000 0.716 52 A CB -0.071 18.928 19.000 -0.001 0.000 0.794 52 A HN 1.383 nan 8.150 nan 0.000 0.465 53 G N -1.005 107.794 108.800 -0.002 0.000 3.324 53 G HA2 0.196 4.156 3.960 0.000 0.000 0.251 53 G HA3 0.196 4.156 3.960 0.000 0.000 0.251 53 G C 0.066 174.965 174.900 -0.003 0.000 1.072 53 G CA -0.337 44.762 45.100 -0.002 0.000 0.787 53 G HN 0.300 nan 8.290 nan 0.000 0.537 54 N N 0.718 119.415 118.700 -0.005 0.000 2.495 54 N HA 0.346 5.086 4.740 0.000 0.000 0.280 54 N C -1.496 174.010 175.510 -0.006 0.000 1.168 54 N CA -1.936 51.111 53.050 -0.006 0.000 0.978 54 N CB 1.724 40.206 38.487 -0.008 0.000 1.191 54 N HN -0.227 nan 8.380 nan 0.000 0.497 55 P HA -0.097 nan 4.420 nan 0.000 0.216 55 P C -0.387 176.908 177.300 -0.007 0.000 1.150 55 P CA 1.509 64.606 63.100 -0.006 0.000 0.843 55 P CB 0.394 32.090 31.700 -0.006 0.000 0.787 56 E N -2.294 117.900 120.200 -0.010 0.000 2.288 56 E HA 0.206 4.556 4.350 0.000 0.000 0.268 56 E C -1.899 174.692 176.600 -0.015 0.000 0.885 56 E CA -2.061 54.331 56.400 -0.012 0.000 0.767 56 E CB 1.677 31.369 29.700 -0.014 0.000 1.220 56 E HN -0.100 nan 8.360 nan 0.000 0.427 57 P HA 0.043 nan 4.420 nan 0.000 0.221 57 P C -0.182 177.100 177.300 -0.030 0.000 1.155 57 P CA 0.258 63.347 63.100 -0.020 0.000 0.812 57 P CB 0.202 31.892 31.700 -0.016 0.000 0.801 58 A N 0.433 123.231 122.820 -0.036 0.000 2.511 58 A HA 0.253 4.573 4.320 0.000 0.000 0.242 58 A C 1.185 178.735 177.584 -0.057 0.000 1.069 58 A CA 0.305 52.310 52.037 -0.053 0.000 0.763 58 A CB 0.108 19.076 19.000 -0.053 0.000 1.001 58 A HN 0.109 nan 8.150 nan 0.000 0.498 59 V N 1.036 120.904 119.914 -0.075 0.000 3.029 59 V HA 0.707 4.827 4.120 0.000 0.000 0.230 59 V C 0.541 176.553 176.094 -0.136 0.000 1.254 59 V CA 1.533 63.787 62.300 -0.077 0.000 1.276 59 V CB -0.147 31.653 31.823 -0.039 0.000 1.080 59 V HN 2.060 nan 8.190 nan 0.000 0.495 60 A N -0.560 122.137 122.820 -0.204 0.000 2.597 60 A HA 0.711 5.031 4.320 0.000 0.000 0.292 60 A C -0.663 176.659 177.584 -0.436 0.000 1.057 60 A CA 0.081 51.888 52.037 -0.383 0.000 0.674 60 A CB 1.292 19.920 19.000 -0.620 0.000 1.278 60 A HN 0.297 nan 8.150 nan 0.000 0.416 61 T N 1.583 115.854 114.554 -0.471 0.000 2.815 61 T HA 0.579 4.929 4.350 0.000 0.000 0.289 61 T C -1.114 173.322 174.700 -0.439 0.000 1.000 61 T CA 0.092 61.989 62.100 -0.338 0.000 0.958 61 T CB 0.048 68.827 68.868 -0.149 0.000 0.944 61 T HN 0.348 nan 8.240 nan 0.000 0.442 62 F N 3.308 123.179 119.950 -0.131 0.000 2.404 62 F HA 0.364 4.891 4.527 0.000 0.000 0.358 62 F C 1.085 176.666 175.800 -0.364 0.000 1.120 62 F CA -0.924 56.891 58.000 -0.309 0.000 1.144 62 F CB 0.671 39.435 39.000 -0.392 0.000 1.133 62 F HN 0.362 nan 8.300 nan 0.000 0.495 63 N N 4.263 122.833 118.700 -0.217 0.000 2.419 63 N HA 0.299 5.039 4.740 0.000 0.000 0.277 63 N C -1.223 174.128 175.510 -0.265 0.000 1.006 63 N CA -0.401 52.570 53.050 -0.132 0.000 0.923 63 N CB 1.399 39.867 38.487 -0.032 0.000 1.140 63 N HN 0.316 nan 8.380 nan 0.000 0.488 64 F N 0.589 120.596 119.950 0.094 0.000 2.410 64 F HA 0.411 4.938 4.527 0.000 0.000 0.349 64 F C 1.399 177.228 175.800 0.049 0.000 1.117 64 F CA -0.601 57.440 58.000 0.068 0.000 1.104 64 F CB 1.193 40.226 39.000 0.055 0.000 1.122 64 F HN 0.352 nan 8.300 nan 0.000 0.483 65 G N 2.652 111.556 108.800 0.174 0.000 2.535 65 G HA2 0.398 4.358 3.960 0.000 0.000 0.303 65 G HA3 0.398 4.358 3.960 0.000 0.000 0.303 65 G C -1.835 173.130 174.900 0.107 0.000 1.237 65 G CA -1.403 43.764 45.100 0.111 0.000 0.986 65 G HN 0.412 nan 8.290 nan 0.000 0.494 66 P HA -0.067 nan 4.420 nan 0.000 0.218 66 P C 1.500 178.831 177.300 0.053 0.000 1.146 66 P CA 1.742 64.875 63.100 0.055 0.000 0.813 66 P CB 0.243 31.967 31.700 0.040 0.000 0.778 67 A N -1.260 121.595 122.820 0.057 0.000 2.275 67 A HA 0.464 4.784 4.320 0.000 0.000 0.212 67 A C 1.101 178.724 177.584 0.064 0.000 1.201 67 A CA 0.088 52.156 52.037 0.050 0.000 0.843 67 A CB -0.733 18.292 19.000 0.041 0.000 0.873 67 A HN 0.208 nan 8.150 nan 0.000 0.492 68 A N -0.161 122.716 122.820 0.096 0.000 2.488 68 A HA 0.526 4.846 4.320 0.000 0.000 0.249 68 A C 1.429 179.047 177.584 0.057 0.000 1.083 68 A CA 0.323 52.432 52.037 0.119 0.000 0.768 68 A CB 0.191 19.334 19.000 0.239 0.000 1.017 68 A HN 1.032 nan 8.150 nan 0.000 0.496 69 A N 2.386 125.229 122.820 0.037 0.000 2.014 69 A HA 0.276 4.596 4.320 0.000 0.000 0.218 69 A C 0.657 178.224 177.584 -0.027 0.000 1.163 69 A CA 1.724 53.764 52.037 0.006 0.000 0.652 69 A CB -0.419 18.584 19.000 0.005 0.000 0.808 69 A HN 1.006 nan 8.150 nan 0.000 0.449 70 D N -4.365 116.003 120.400 -0.053 0.000 2.779 70 D HA 0.435 5.075 4.640 0.000 0.000 0.331 70 D C -0.970 175.154 176.300 -0.293 0.000 1.331 70 D CA -0.664 53.254 54.000 -0.137 0.000 0.866 70 D CB 0.136 40.869 40.800 -0.111 0.000 1.409 70 D HN -0.171 nan 8.370 nan 0.000 0.486 71 Q N -0.456 119.050 119.800 -0.490 0.000 2.553 71 Q HA 0.340 4.680 4.340 0.000 0.000 0.395 71 Q C -0.807 174.783 176.000 -0.685 0.000 0.971 71 Q CA -0.258 54.856 55.803 -1.149 0.000 1.090 71 Q CB 0.752 28.853 28.738 -1.062 0.000 1.328 71 Q HN 0.284 nan 8.270 nan 0.000 0.413 72 R N 0.356 120.677 120.500 -0.298 0.000 2.460 72 R HA 0.845 5.185 4.340 0.000 0.000 0.303 72 R C -1.229 175.093 176.300 0.036 0.000 0.968 72 R CA -0.408 55.628 56.100 -0.107 0.000 0.889 72 R CB 0.924 31.177 30.300 -0.078 0.000 1.123 72 R HN 0.278 nan 8.270 nan 0.000 0.455 73 A N 2.516 125.287 122.820 -0.083 0.000 2.488 73 A HA 0.757 5.077 4.320 0.000 0.000 0.298 73 A C -1.658 175.733 177.584 -0.321 0.000 1.044 73 A CA -0.549 51.326 52.037 -0.269 0.000 0.693 73 A CB 1.906 20.441 19.000 -0.775 0.000 1.272 73 A HN 0.824 nan 8.150 nan 0.000 0.402 74 A N 0.814 123.514 122.820 -0.199 0.000 2.401 74 A HA 0.985 5.305 4.320 0.000 0.000 0.310 74 A C -0.184 177.386 177.584 -0.023 0.000 1.075 74 A CA -0.058 51.917 52.037 -0.103 0.000 0.746 74 A CB 1.828 20.800 19.000 -0.046 0.000 1.277 74 A HN 1.775 nan 8.150 nan 0.000 0.425 75 T N 0.040 114.617 114.554 0.038 0.000 2.665 75 T HA 0.615 4.965 4.350 0.000 0.000 0.303 75 T C -1.448 173.292 174.700 0.068 0.000 1.334 75 T CA -0.628 61.531 62.100 0.098 0.000 1.011 75 T CB 1.080 70.085 68.868 0.227 0.000 1.573 75 T HN 0.735 nan 8.240 nan 0.000 0.492 76 R N 1.134 121.672 120.500 0.063 0.000 2.621 76 R HA 0.768 5.108 4.340 0.000 0.000 0.292 76 R C -0.558 175.766 176.300 0.040 0.000 0.969 76 R CA -0.800 55.325 56.100 0.042 0.000 0.887 76 R CB 1.719 32.036 30.300 0.028 0.000 1.180 76 R HN 0.709 nan 8.270 nan 0.000 0.450 77 I N -1.848 118.741 120.570 0.032 0.000 3.042 77 I HA 0.608 4.778 4.170 0.000 0.000 0.310 77 I C -0.870 175.254 176.117 0.013 0.000 1.117 77 I CA -1.565 59.749 61.300 0.024 0.000 1.003 77 I CB 2.372 40.390 38.000 0.030 0.000 1.228 77 I HN 0.382 nan 8.210 nan 0.000 0.443 78 R N 3.322 123.825 120.500 0.006 0.000 2.265 78 R HA 0.694 5.034 4.340 0.000 0.000 0.319 78 R C -1.268 175.033 176.300 0.002 0.000 1.006 78 R CA -0.519 55.582 56.100 0.003 0.000 0.880 78 R CB 1.427 31.726 30.300 -0.001 0.000 1.077 78 R HN 0.530 nan 8.270 nan 0.000 0.454 79 L N 2.375 123.599 121.223 0.002 0.000 2.343 79 L HA 0.385 4.725 4.340 0.000 0.000 0.278 79 L C 0.926 177.796 176.870 0.000 0.000 0.996 79 L CA -0.566 54.275 54.840 0.002 0.000 0.831 79 L CB 1.946 44.007 42.059 0.003 0.000 1.232 79 L HN 0.813 nan 8.230 nan 0.000 0.413 80 A N 3.477 126.297 122.820 -0.001 0.000 2.067 80 A HA -0.041 4.279 4.320 0.000 0.000 0.219 80 A C 0.703 178.287 177.584 -0.000 0.000 1.158 80 A CA 1.199 53.235 52.037 -0.001 0.000 0.661 80 A CB -0.025 18.974 19.000 -0.002 0.000 0.801 80 A HN 0.830 nan 8.150 nan 0.000 0.452 81 Q N -3.490 116.310 119.800 0.000 0.000 2.738 81 Q HA 0.359 4.699 4.340 0.000 0.000 0.301 81 Q C -1.189 174.812 176.000 0.001 0.000 0.901 81 Q CA -0.800 55.004 55.803 0.000 0.000 0.756 81 Q CB 0.160 28.898 28.738 0.000 0.000 1.463 81 Q HN -0.035 nan 8.270 nan 0.000 0.432 82 T N 2.382 116.937 114.554 0.001 0.000 2.908 82 T HA 0.215 4.565 4.350 0.000 0.000 0.301 82 T C -0.487 174.214 174.700 0.002 0.000 1.019 82 T CA 0.720 62.821 62.100 0.002 0.000 1.152 82 T CB -0.054 68.815 68.868 0.002 0.000 0.966 82 T HN 0.551 nan 8.240 nan 0.000 0.540 83 Q N 1.377 121.179 119.800 0.002 0.000 2.829 83 Q HA 0.361 4.701 4.340 0.000 0.000 0.296 83 Q C -2.100 173.901 176.000 0.003 0.000 0.893 83 Q CA -1.186 54.618 55.803 0.002 0.000 0.772 83 Q CB 1.011 29.749 28.738 0.001 0.000 1.489 83 Q HN 0.287 nan 8.270 nan 0.000 0.420 84 D N 1.008 121.410 120.400 0.002 0.000 2.308 84 D HA 0.405 5.045 4.640 0.000 0.000 0.251 84 D C -0.556 175.746 176.300 0.002 0.000 1.127 84 D CA -0.138 53.863 54.000 0.003 0.000 0.876 84 D CB 1.744 42.546 40.800 0.003 0.000 1.176 84 D HN 0.323 nan 8.370 nan 0.000 0.446 85 V N 3.189 123.106 119.914 0.004 0.000 2.472 85 V HA 0.384 4.504 4.120 0.000 0.000 0.290 85 V C 0.310 176.407 176.094 0.004 0.000 1.037 85 V CA -0.685 61.619 62.300 0.005 0.000 0.908 85 V CB 1.407 33.236 31.823 0.011 0.000 0.985 85 V HN 0.338 nan 8.190 nan 0.000 0.454 86 I N 3.542 124.112 120.570 -0.001 0.000 2.474 86 I HA 0.756 4.926 4.170 0.000 0.000 0.294 86 I C 0.216 176.327 176.117 -0.010 0.000 1.005 86 I CA -0.110 61.188 61.300 -0.005 0.000 1.113 86 I CB 1.957 39.950 38.000 -0.012 0.000 1.289 86 I HN 0.715 nan 8.210 nan 0.000 0.436 87 A N 7.128 129.946 122.820 -0.003 0.000 2.355 87 A HA 0.935 5.255 4.320 0.000 0.000 0.317 87 A C -1.160 176.416 177.584 -0.014 0.000 1.094 87 A CA -0.513 51.521 52.037 -0.004 0.000 0.764 87 A CB 0.929 19.945 19.000 0.027 0.000 1.230 87 A HN 0.640 nan 8.150 nan 0.000 0.448 88 L N 1.757 122.940 121.223 -0.066 0.000 2.376 88 L HA 0.711 5.051 4.340 0.000 0.000 0.275 88 L C 0.109 177.027 176.870 0.080 0.000 0.987 88 L CA -0.576 54.248 54.840 -0.026 0.000 0.828 88 L CB 2.035 43.985 42.059 -0.182 0.000 1.249 88 L HN 0.790 nan 8.230 nan 0.000 0.409 89 A N 3.670 126.622 122.820 0.221 0.000 2.318 89 A HA 0.703 5.023 4.320 0.000 0.000 0.324 89 A C -0.629 177.151 177.584 0.326 0.000 1.170 89 A CA -0.532 51.665 52.037 0.266 0.000 0.810 89 A CB 1.563 20.653 19.000 0.149 0.000 1.198 89 A HN 0.742 nan 8.150 nan 0.000 0.484 93 D N 0.401 120.800 120.400 -0.002 0.000 2.363 93 D HA 0.327 4.967 4.640 0.000 0.000 0.226 93 D C 1.343 177.632 176.300 -0.018 0.000 1.020 93 D CA 1.528 55.523 54.000 -0.008 0.000 0.892 93 D CB -0.253 40.544 40.800 -0.006 0.000 0.900 93 D HN 1.594 nan 8.370 nan 0.000 0.531 94 G N 0.120 108.905 108.800 -0.025 0.000 2.195 94 G HA2 -0.299 3.661 3.960 0.000 0.000 0.246 94 G HA3 -0.299 3.661 3.960 0.000 0.000 0.246 94 G C 0.435 175.304 174.900 -0.053 0.000 0.984 94 G CA 0.428 45.498 45.100 -0.051 0.000 0.633 94 G HN 0.864 nan 8.290 nan 0.000 0.525 95 S N -0.331 115.354 115.700 -0.025 0.000 2.579 95 S HA 0.634 5.104 4.470 0.000 0.000 0.275 95 S C 0.382 174.982 174.600 0.000 0.000 1.345 95 S CA 0.215 58.407 58.200 -0.013 0.000 1.031 95 S CB 2.038 65.238 63.200 -0.000 0.000 0.892 95 S HN 1.949 nan 8.310 nan 0.000 0.529 96 V N 0.306 120.230 119.914 0.018 0.000 2.823 96 V HA 0.924 5.044 4.120 0.000 0.000 0.312 96 V C -0.214 175.929 176.094 0.081 0.000 1.072 96 V CA -0.663 61.679 62.300 0.071 0.000 0.937 96 V CB 1.180 33.062 31.823 0.099 0.000 1.013 96 V HN 1.299 nan 8.190 nan 0.000 0.430 97 V N 1.192 121.169 119.914 0.105 0.000 3.046 97 V HA 0.818 4.938 4.120 0.000 0.000 0.316 97 V C -0.541 175.609 176.094 0.093 0.000 1.104 97 V CA -0.835 61.513 62.300 0.079 0.000 1.006 97 V CB 1.770 33.626 31.823 0.054 0.000 1.058 97 V HN 1.333 nan 8.190 nan 0.000 0.440 98 K N 1.384 121.823 120.400 0.064 0.000 2.464 98 K HA 0.893 5.213 4.320 0.000 0.000 0.253 98 K C -1.007 175.614 176.600 0.034 0.000 0.933 98 K CA -0.219 56.101 56.287 0.054 0.000 0.801 98 K CB 2.244 34.776 32.500 0.054 0.000 1.271 98 K HN 1.432 nan 8.250 nan 0.000 0.430 99 A N 2.635 125.470 122.820 0.026 0.000 2.527 99 A HA 0.598 4.918 4.320 0.000 0.000 0.293 99 A C -1.716 175.876 177.584 0.013 0.000 1.117 99 A CA -0.656 51.392 52.037 0.017 0.000 0.723 99 A CB 2.156 21.165 19.000 0.015 0.000 1.313 99 A HN 0.686 nan 8.150 nan 0.000 0.411 100 Q N -0.096 119.710 119.800 0.010 0.000 2.320 100 Q HA 0.608 4.948 4.340 0.000 0.000 0.272 100 Q C -1.718 174.285 176.000 0.006 0.000 1.023 100 Q CA -0.297 55.511 55.803 0.008 0.000 0.855 100 Q CB 2.388 31.131 28.738 0.008 0.000 1.367 100 Q HN 0.831 nan 8.270 nan 0.000 0.406 101 T N 1.753 116.310 114.554 0.006 0.000 2.971 101 T HA 0.451 4.801 4.350 0.000 0.000 0.304 101 T C -1.119 173.584 174.700 0.005 0.000 1.038 101 T CA -0.219 61.884 62.100 0.005 0.000 1.007 101 T CB 1.462 70.333 68.868 0.005 0.000 1.055 101 T HN 0.548 nan 8.240 nan 0.000 0.451 102 T N 3.664 118.220 114.554 0.004 0.000 2.832 102 T HA 0.500 4.850 4.350 0.000 0.000 0.296 102 T C -0.191 174.511 174.700 0.004 0.000 0.968 102 T CA -0.437 61.666 62.100 0.004 0.000 1.107 102 T CB 0.782 69.652 68.868 0.003 0.000 0.916 102 T HN 0.426 nan 8.240 nan 0.000 0.517 103 V N 4.689 124.606 119.914 0.004 0.000 2.409 103 V HA 0.339 4.459 4.120 0.000 0.000 0.291 103 V C 0.246 176.342 176.094 0.003 0.000 1.020 103 V CA -0.995 61.307 62.300 0.004 0.000 0.848 103 V CB 1.493 33.319 31.823 0.005 0.000 0.990 103 V HN 0.753 nan 8.190 nan 0.000 0.430 104 K N 3.174 123.576 120.400 0.003 0.000 2.218 104 K HA 0.672 4.992 4.320 0.000 0.000 0.276 104 K C -0.920 175.681 176.600 0.002 0.000 1.022 104 K CA -0.421 55.867 56.287 0.002 0.000 0.946 104 K CB 1.874 34.375 32.500 0.002 0.000 1.000 104 K HN 0.438 nan 8.250 nan 0.000 0.468 105 V N 2.369 122.284 119.914 0.002 0.000 2.604 105 V HA 0.096 4.216 4.120 0.000 0.000 0.305 105 V C 0.741 176.836 176.094 0.002 0.000 1.043 105 V CA -0.561 61.741 62.300 0.002 0.000 0.888 105 V CB 1.854 33.678 31.823 0.002 0.000 0.995 105 V HN 0.901 nan 8.190 nan 0.000 0.429 106 T N 4.055 118.610 114.554 0.002 0.000 2.735 106 T HA 0.263 4.613 4.350 0.000 0.000 0.256 106 T C 0.533 175.234 174.700 0.001 0.000 1.042 106 T CA 1.307 63.407 62.100 0.001 0.000 1.147 106 T CB 0.002 68.871 68.868 0.001 0.000 0.865 106 T HN 0.411 nan 8.240 nan 0.000 0.421 107 I N 1.509 122.080 120.570 0.001 0.000 2.382 107 I HA 0.463 4.633 4.170 0.000 0.000 0.286 107 I C 0.559 176.676 176.117 0.001 0.000 1.002 107 I CA -0.877 60.424 61.300 0.001 0.000 1.135 107 I CB 1.683 39.683 38.000 0.001 0.000 1.288 107 I HN 0.150 nan 8.210 nan 0.000 0.448 108 G N 3.641 112.442 108.800 0.001 0.000 2.476 108 G HA2 0.681 4.641 3.960 0.000 0.000 0.269 108 G HA3 0.681 4.641 3.960 0.000 0.000 0.269 108 G C -0.154 174.746 174.900 0.000 0.000 1.195 108 G CA -0.140 44.961 45.100 0.001 0.000 0.843 108 G HN 0.837 nan 8.290 nan 0.000 0.545 201 S N 0.000 115.699 115.700 -0.001 0.000 2.498 201 S HA 0.000 4.470 4.470 0.000 0.000 0.327 201 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 201 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 201 S HN 0.000 nan 8.310 nan 0.000 0.517