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 1kjf_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.108 63.100 0.013 0.000 0.800 1 P CB 0.000 31.712 31.700 0.020 0.000 0.726 2 Q N 0.674 120.482 119.800 0.013 0.000 2.307 2 Q HA 0.679 5.034 4.340 0.025 0.000 0.262 2 Q C -1.035 174.977 176.000 0.020 0.000 0.961 2 Q CA -0.614 55.198 55.803 0.015 0.000 0.882 2 Q CB 0.959 29.712 28.738 0.025 0.000 1.264 2 Q HN 0.371 nan 8.270 nan 0.000 0.446 3 I N 3.838 124.416 120.570 0.012 0.000 2.382 3 I HA 0.279 4.464 4.170 0.025 0.000 0.286 3 I C 0.244 176.365 176.117 0.008 0.000 1.002 3 I CA -0.747 60.561 61.300 0.014 0.000 1.135 3 I CB 1.866 39.866 38.000 -0.001 0.000 1.288 3 I HN 0.665 nan 8.210 nan 0.000 0.448 4 T N 3.583 118.157 114.554 0.033 0.000 2.849 4 T HA 0.477 4.842 4.350 0.025 0.000 0.284 4 T C 0.523 175.184 174.700 -0.065 0.000 1.004 4 T CA -0.648 61.454 62.100 0.004 0.000 1.021 4 T CB 1.342 70.300 68.868 0.151 0.000 1.013 4 T HN 0.466 nan 8.240 nan 0.000 0.527 5 L N -0.110 120.964 121.223 -0.249 0.000 2.872 5 L HA 0.314 4.669 4.340 0.025 0.000 0.245 5 L C 1.059 177.760 176.870 -0.281 0.000 1.211 5 L CA -0.553 54.137 54.840 -0.250 0.000 1.013 5 L CB -0.375 41.524 42.059 -0.268 0.000 1.326 5 L HN 0.763 nan 8.230 nan 0.000 0.525 6 W N 1.058 122.351 121.300 -0.012 0.000 2.421 6 W HA -0.036 4.640 4.660 0.026 0.000 0.270 6 W C 1.120 177.632 176.519 -0.012 0.000 1.233 6 W CA 0.448 57.786 57.345 -0.012 0.000 1.226 6 W CB 0.125 29.580 29.460 -0.008 0.000 1.121 6 W HN 0.011 nan 8.180 nan 0.000 0.579 7 K N -0.028 120.464 120.400 0.153 0.000 2.395 7 K HA 0.351 4.686 4.320 0.025 0.000 0.245 7 K C 0.049 176.666 176.600 0.029 0.000 1.017 7 K CA -1.197 55.143 56.287 0.088 0.000 0.852 7 K CB 1.452 34.006 32.500 0.090 0.000 1.311 7 K HN -0.442 nan 8.250 nan 0.000 0.452 8 R N 2.252 122.762 120.500 0.017 0.000 2.522 8 R HA 0.043 4.398 4.340 0.025 0.000 0.284 8 R C -2.071 174.228 176.300 -0.002 0.000 1.032 8 R CA -1.043 55.056 56.100 -0.002 0.000 1.049 8 R CB -0.172 30.127 30.300 -0.002 0.000 0.956 8 R HN 0.378 nan 8.270 nan 0.000 0.422 9 P HA 0.099 nan 4.420 nan 0.000 0.237 9 P C -0.466 176.828 177.300 -0.009 0.000 1.788 9 P CA 0.107 63.199 63.100 -0.012 0.000 1.061 9 P CB 0.001 31.686 31.700 -0.025 0.000 1.967 10 L N 2.779 124.001 121.223 -0.002 0.000 2.326 10 L HA 0.479 4.834 4.340 0.025 0.000 0.278 10 L C 0.869 177.740 176.870 0.001 0.000 1.092 10 L CA -0.739 54.100 54.840 -0.001 0.000 0.810 10 L CB 1.461 43.520 42.059 0.001 0.000 1.153 10 L HN 0.109 nan 8.230 nan 0.000 0.439 11 V N -0.846 119.068 119.914 -0.000 0.000 3.130 11 V HA 0.609 4.744 4.120 0.025 0.000 0.310 11 V C -0.229 175.867 176.094 0.004 0.000 1.158 11 V CA -0.646 61.657 62.300 0.004 0.000 1.029 11 V CB 1.922 33.748 31.823 0.004 0.000 1.057 11 V HN 0.624 nan 8.190 nan 0.000 0.436 12 T N 4.182 118.741 114.554 0.008 0.000 2.806 12 T HA 0.717 5.082 4.350 0.025 0.000 0.290 12 T C -0.034 174.671 174.700 0.009 0.000 0.966 12 T CA -0.008 62.096 62.100 0.006 0.000 1.060 12 T CB 0.648 69.520 68.868 0.007 0.000 0.927 12 T HN 0.943 nan 8.240 nan 0.000 0.485 13 I N 0.204 120.775 120.570 0.003 0.000 2.846 13 I HA 0.781 4.966 4.170 0.025 0.000 0.307 13 I C -0.526 175.591 176.117 -0.001 0.000 1.053 13 I CA -1.478 59.824 61.300 0.004 0.000 1.050 13 I CB 2.291 40.291 38.000 0.000 0.000 1.239 13 I HN 0.383 nan 8.210 nan 0.000 0.439 14 R N 4.306 124.806 120.500 -0.000 0.000 2.439 14 R HA 0.746 5.101 4.340 0.025 0.000 0.310 14 R C -1.768 174.525 176.300 -0.011 0.000 0.955 14 R CA -0.605 55.492 56.100 -0.006 0.000 0.853 14 R CB 1.791 32.089 30.300 -0.003 0.000 1.171 14 R HN 0.887 nan 8.270 nan 0.000 0.449 15 I N 2.526 123.084 120.570 -0.021 0.000 2.722 15 I HA 0.374 4.559 4.170 0.025 0.000 0.295 15 I C 0.627 176.720 176.117 -0.041 0.000 1.161 15 I CA 0.019 61.300 61.300 -0.031 0.000 1.032 15 I CB 2.107 40.083 38.000 -0.040 0.000 1.244 15 I HN 0.856 nan 8.210 nan 0.000 0.421 16 G N 4.282 113.056 108.800 -0.043 0.000 2.244 16 G HA2 -0.194 3.781 3.960 0.025 0.000 0.274 16 G HA3 -0.194 3.781 3.960 0.025 0.000 0.274 16 G C 1.083 175.964 174.900 -0.032 0.000 1.002 16 G CA 0.726 45.798 45.100 -0.046 0.000 0.740 16 G HN 2.104 nan 8.290 nan 0.000 0.516 17 G N -2.209 106.576 108.800 -0.024 0.000 2.175 17 G HA2 -0.211 3.764 3.960 0.025 0.000 0.244 17 G HA3 -0.211 3.764 3.960 0.025 0.000 0.244 17 G C 0.213 175.102 174.900 -0.018 0.000 0.982 17 G CA 0.981 46.071 45.100 -0.018 0.000 0.641 17 G HN 1.091 nan 8.290 nan 0.000 0.527 18 Q N -0.457 119.329 119.800 -0.023 0.000 2.248 18 Q HA 0.753 5.108 4.340 0.025 0.000 0.263 18 Q C -0.056 175.933 176.000 -0.018 0.000 1.007 18 Q CA -0.766 55.024 55.803 -0.022 0.000 0.877 18 Q CB 1.802 30.523 28.738 -0.028 0.000 1.315 18 Q HN 0.322 nan 8.270 nan 0.000 0.454 19 L N 1.606 122.820 121.223 -0.015 0.000 2.295 19 L HA 0.547 4.902 4.340 0.025 0.000 0.285 19 L C -0.229 176.633 176.870 -0.013 0.000 1.035 19 L CA -0.428 54.405 54.840 -0.011 0.000 0.806 19 L CB 0.868 42.922 42.059 -0.007 0.000 1.214 19 L HN 0.392 nan 8.230 nan 0.000 0.426 20 K N 2.205 122.597 120.400 -0.013 0.000 2.508 20 K HA 0.379 4.714 4.320 0.025 0.000 0.260 20 K C -1.261 175.333 176.600 -0.010 0.000 0.949 20 K CA -0.876 55.402 56.287 -0.014 0.000 0.834 20 K CB 3.148 35.636 32.500 -0.021 0.000 1.365 20 K HN 0.491 nan 8.250 nan 0.000 0.437 21 E N 0.971 121.165 120.200 -0.010 0.000 2.249 21 E HA 0.527 4.892 4.350 0.025 0.000 0.280 21 E C -1.462 175.132 176.600 -0.010 0.000 1.016 21 E CA -0.475 55.921 56.400 -0.007 0.000 0.830 21 E CB 1.313 31.009 29.700 -0.006 0.000 1.081 21 E HN 0.625 nan 8.360 nan 0.000 0.395 22 A N 3.863 126.678 122.820 -0.008 0.000 2.539 22 A HA 0.512 4.847 4.320 0.025 0.000 0.296 22 A C -1.781 175.796 177.584 -0.011 0.000 1.073 22 A CA -0.778 51.253 52.037 -0.011 0.000 0.700 22 A CB 1.313 20.307 19.000 -0.011 0.000 1.296 22 A HN 0.568 nan 8.150 nan 0.000 0.405 23 L N 1.691 122.906 121.223 -0.014 0.000 2.275 23 L HA 0.548 4.903 4.340 0.025 0.000 0.288 23 L C -0.749 176.110 176.870 -0.018 0.000 1.046 23 L CA -0.292 54.538 54.840 -0.016 0.000 0.805 23 L CB 0.776 42.824 42.059 -0.019 0.000 1.193 23 L HN 0.595 nan 8.230 nan 0.000 0.426 24 L N 5.398 126.609 121.223 -0.020 0.000 2.485 24 L HA 0.236 4.590 4.340 0.025 0.000 0.279 24 L C -0.037 176.817 176.870 -0.027 0.000 1.124 24 L CA 0.004 54.830 54.840 -0.023 0.000 0.888 24 L CB -0.194 41.849 42.059 -0.026 0.000 1.217 24 L HN 0.644 nan 8.230 nan 0.000 0.464 25 N N 1.882 120.567 118.700 -0.025 0.000 2.626 25 N HA 0.095 4.850 4.740 0.025 0.000 0.242 25 N C 0.941 176.434 175.510 -0.027 0.000 1.005 25 N CA -0.401 52.632 53.050 -0.029 0.000 0.905 25 N CB 1.296 39.766 38.487 -0.028 0.000 1.128 25 N HN 0.552 nan 8.380 nan 0.000 0.512 26 T N -0.914 113.622 114.554 -0.030 0.000 3.113 26 T HA 0.027 4.392 4.350 0.025 0.000 0.263 26 T C 1.437 176.121 174.700 -0.026 0.000 1.143 26 T CA 0.722 62.807 62.100 -0.025 0.000 1.090 26 T CB -0.101 68.752 68.868 -0.025 0.000 0.922 26 T HN 0.366 nan 8.240 nan 0.000 0.521 27 G N 0.329 109.110 108.800 -0.032 0.000 3.141 27 G HA2 0.558 4.533 3.960 0.025 0.000 0.218 27 G HA3 0.558 4.533 3.960 0.025 0.000 0.218 27 G C 0.278 175.158 174.900 -0.033 0.000 1.170 27 G CA -0.013 45.067 45.100 -0.033 0.000 0.769 27 G HN 0.805 nan 8.290 nan 0.000 0.546 28 A N 0.072 122.875 122.820 -0.028 0.000 2.343 28 A HA 0.578 4.913 4.320 0.025 0.000 0.316 28 A C 0.470 178.044 177.584 -0.017 0.000 1.104 28 A CA -0.540 51.481 52.037 -0.026 0.000 0.768 28 A CB 1.243 20.228 19.000 -0.026 0.000 1.213 28 A HN 0.017 nan 8.150 nan 0.000 0.456 29 D N 0.738 121.130 120.400 -0.013 0.000 2.149 29 D HA -0.025 4.630 4.640 0.025 0.000 0.201 29 D C -0.041 176.260 176.300 0.002 0.000 0.972 29 D CA 1.384 55.382 54.000 -0.004 0.000 0.835 29 D CB 0.297 41.098 40.800 0.001 0.000 0.966 29 D HN 0.626 nan 8.370 nan 0.000 0.476 30 D N -0.232 120.169 120.400 0.001 0.000 2.449 30 D HA 0.262 4.917 4.640 0.025 0.000 0.250 30 D C -0.282 176.021 176.300 0.004 0.000 1.050 30 D CA -0.288 53.717 54.000 0.009 0.000 1.024 30 D CB 1.463 42.272 40.800 0.016 0.000 1.218 30 D HN -0.272 nan 8.370 nan 0.000 0.566 31 T N 0.580 115.142 114.554 0.012 0.000 2.749 31 T HA 0.447 4.812 4.350 0.025 0.000 0.287 31 T C -0.269 174.438 174.700 0.011 0.000 0.970 31 T CA -0.494 61.611 62.100 0.008 0.000 0.980 31 T CB 0.861 69.736 68.868 0.012 0.000 0.924 31 T HN 0.038 nan 8.240 nan 0.000 0.456 32 V N 5.638 125.553 119.914 0.001 0.000 2.531 32 V HA 0.540 4.675 4.120 0.025 0.000 0.301 32 V C -0.349 175.739 176.094 -0.010 0.000 1.034 32 V CA -0.899 61.401 62.300 -0.000 0.000 0.865 32 V CB 1.488 33.306 31.823 -0.008 0.000 0.995 32 V HN 0.721 nan 8.190 nan 0.000 0.424 33 L N 3.520 124.736 121.223 -0.012 0.000 2.330 33 L HA 0.621 4.976 4.340 0.025 0.000 0.271 33 L C 0.576 177.428 176.870 -0.030 0.000 1.013 33 L CA -0.826 53.999 54.840 -0.025 0.000 0.816 33 L CB 1.917 43.953 42.059 -0.037 0.000 1.287 33 L HN 0.777 nan 8.230 nan 0.000 0.435 34 E N 0.884 121.064 120.200 -0.033 0.000 2.422 34 E HA 0.075 4.440 4.350 0.025 0.000 0.260 34 E C -0.747 175.825 176.600 -0.046 0.000 1.108 34 E CA -0.789 55.590 56.400 -0.035 0.000 0.943 34 E CB 0.502 30.183 29.700 -0.031 0.000 0.961 34 E HN 0.332 nan 8.360 nan 0.000 0.443 35 E N 1.453 121.625 120.200 -0.048 0.000 2.708 35 E HA -0.062 4.303 4.350 0.025 0.000 0.260 35 E C 0.193 176.754 176.600 -0.064 0.000 0.937 35 E CA 1.007 57.371 56.400 -0.060 0.000 0.953 35 E CB 0.058 29.726 29.700 -0.053 0.000 0.915 35 E HN 0.548 nan 8.360 nan 0.000 0.487 36 M N 0.814 120.364 119.600 -0.083 0.000 2.956 36 M HA 0.323 4.818 4.480 0.025 0.000 0.272 36 M C -1.567 174.664 176.300 -0.114 0.000 1.132 36 M CA -0.719 54.528 55.300 -0.088 0.000 0.805 36 M CB 1.491 34.035 32.600 -0.093 0.000 1.639 36 M HN 0.074 nan 8.290 nan 0.000 0.520 37 N N 1.065 119.704 118.700 -0.102 0.000 2.425 37 N HA 0.715 5.470 4.740 0.025 0.000 0.268 37 N C -1.655 173.755 175.510 -0.167 0.000 0.991 37 N CA -0.604 52.386 53.050 -0.099 0.000 0.931 37 N CB 1.602 40.067 38.487 -0.037 0.000 1.130 37 N HN 0.400 nan 8.380 nan 0.000 0.493 38 L N 3.355 124.403 121.223 -0.291 0.000 2.362 38 L HA 0.607 4.962 4.340 0.025 0.000 0.271 38 L C -1.937 174.863 176.870 -0.116 0.000 1.002 38 L CA -1.858 52.744 54.840 -0.398 0.000 0.818 38 L CB 1.950 43.407 42.059 -1.003 0.000 1.298 38 L HN 0.348 nan 8.230 nan 0.000 0.420 39 P HA 0.377 nan 4.420 nan 0.000 0.275 39 P C -0.050 177.396 177.300 0.244 0.000 1.266 39 P CA 0.162 63.332 63.100 0.116 0.000 0.793 39 P CB 1.052 32.788 31.700 0.061 0.000 1.074 40 G N -1.830 107.104 108.800 0.222 0.000 2.712 40 G HA2 0.264 4.239 3.960 0.025 0.000 0.683 40 G HA3 0.264 4.239 3.960 0.025 0.000 0.683 40 G C -0.416 174.629 174.900 0.241 0.000 1.320 40 G CA -0.213 45.020 45.100 0.221 0.000 0.847 40 G HN 0.717 nan 8.290 nan 0.000 0.553 41 K N 0.334 120.801 120.400 0.111 0.000 2.218 41 K HA 0.660 4.995 4.320 0.025 0.000 0.276 41 K C 0.419 176.979 176.600 -0.067 0.000 1.022 41 K CA 0.556 56.832 56.287 -0.019 0.000 0.946 41 K CB 0.645 33.099 32.500 -0.077 0.000 1.000 41 K HN 1.821 nan 8.250 nan 0.000 0.468 42 W N -1.040 120.092 121.300 -0.280 0.000 2.844 42 W HA 0.761 5.427 4.660 0.011 0.000 0.340 42 W C -0.439 175.920 176.519 -0.268 0.000 1.093 42 W CA -0.901 56.140 57.345 -0.507 0.000 1.212 42 W CB 0.509 29.383 29.460 -0.977 0.000 1.422 42 W HN 0.809 nan 8.180 nan 0.000 0.515 43 K N 2.408 122.837 120.400 0.048 0.000 2.318 43 K HA 0.707 5.042 4.320 0.025 0.000 0.249 43 K C -3.125 173.630 176.600 0.257 0.000 0.942 43 K CA -1.742 54.544 56.287 -0.002 0.000 0.808 43 K CB 1.143 33.615 32.500 -0.046 0.000 1.189 43 K HN 0.345 nan 8.250 nan 0.000 0.428 44 P HA 0.388 nan 4.420 nan 0.000 0.276 44 P C -0.869 176.512 177.300 0.135 0.000 1.230 44 P CA -0.319 62.939 63.100 0.264 0.000 0.776 44 P CB 0.803 32.633 31.700 0.216 0.000 0.888 45 K N 2.208 122.679 120.400 0.118 0.000 2.522 45 K HA 0.605 4.940 4.320 0.025 0.000 0.275 45 K C -0.712 175.943 176.600 0.090 0.000 1.006 45 K CA -0.636 55.704 56.287 0.088 0.000 0.890 45 K CB 1.993 34.540 32.500 0.079 0.000 1.475 45 K HN 0.447 nan 8.250 nan 0.000 0.441 46 M N 2.206 121.867 119.600 0.101 0.000 2.395 46 M HA 0.552 5.047 4.480 0.025 0.000 0.307 46 M C -0.402 176.010 176.300 0.186 0.000 1.091 46 M CA -0.874 54.512 55.300 0.145 0.000 0.919 46 M CB 2.022 34.713 32.600 0.151 0.000 1.662 46 M HN 0.563 nan 8.290 nan 0.000 0.440 47 I N -0.933 119.737 120.570 0.168 0.000 2.892 47 I HA 1.029 5.214 4.170 0.025 0.000 0.306 47 I C -0.339 175.713 176.117 -0.109 0.000 1.078 47 I CA -0.865 60.484 61.300 0.080 0.000 1.032 47 I CB 2.249 40.255 38.000 0.009 0.000 1.229 47 I HN 0.661 nan 8.210 nan 0.000 0.435 48 G N 1.317 109.868 108.800 -0.414 0.000 2.432 48 G HA2 0.760 4.735 3.960 0.025 0.000 0.331 48 G HA3 0.760 4.735 3.960 0.025 0.000 0.331 48 G C -0.685 173.909 174.900 -0.510 0.000 1.170 48 G CA -0.568 43.906 45.100 -1.042 0.000 0.943 48 G HN 1.106 nan 8.290 nan 0.000 0.483 49 G N -0.630 107.897 108.800 -0.454 0.000 3.021 49 G HA2 0.497 4.472 3.960 0.025 0.000 0.290 49 G HA3 0.497 4.472 3.960 0.025 0.000 0.290 49 G C -1.264 173.519 174.900 -0.195 0.000 1.291 49 G CA -0.757 44.199 45.100 -0.240 0.000 0.834 49 G HN 0.710 nan 8.290 nan 0.000 0.564 50 I N 0.774 121.273 120.570 -0.118 0.000 2.441 50 I HA 0.489 4.674 4.170 0.025 0.000 0.287 50 I C 1.328 177.404 176.117 -0.069 0.000 1.049 50 I CA 1.545 62.797 61.300 -0.081 0.000 1.381 50 I CB 0.934 38.900 38.000 -0.056 0.000 1.409 50 I HN 1.502 nan 8.210 nan 0.000 0.523 51 G N 3.900 112.672 108.800 -0.047 0.000 2.284 51 G HA2 0.061 4.036 3.960 0.025 0.000 0.230 51 G HA3 0.061 4.036 3.960 0.025 0.000 0.230 51 G C 0.583 175.479 174.900 -0.006 0.000 1.021 51 G CA -0.178 44.908 45.100 -0.023 0.000 0.619 51 G HN 1.809 nan 8.290 nan 0.000 0.510 52 G N -1.441 107.331 108.800 -0.046 0.000 2.350 52 G HA2 0.520 4.495 3.960 0.025 0.000 0.282 52 G HA3 0.520 4.495 3.960 0.025 0.000 0.282 52 G C -1.173 173.660 174.900 -0.111 0.000 1.314 52 G CA -0.212 44.906 45.100 0.031 0.000 0.915 52 G HN 0.894 nan 8.290 nan 0.000 0.499 53 F N 0.602 120.553 119.950 0.002 0.000 2.458 53 F HA 0.831 5.365 4.527 0.012 0.000 0.330 53 F C 0.975 176.777 175.800 0.003 0.000 1.082 53 F CA -0.620 57.382 58.000 0.003 0.000 0.995 53 F CB 1.883 40.886 39.000 0.005 0.000 1.170 53 F HN 0.616 nan 8.300 nan 0.000 0.478 54 I N -1.264 119.396 120.570 0.149 0.000 3.074 54 I HA 0.612 4.797 4.170 0.025 0.000 0.310 54 I C -1.403 174.770 176.117 0.093 0.000 1.153 54 I CA -1.242 60.113 61.300 0.091 0.000 0.993 54 I CB 2.467 40.487 38.000 0.033 0.000 1.237 54 I HN 0.375 nan 8.210 nan 0.000 0.443 55 K N 2.789 123.228 120.400 0.065 0.000 2.156 55 K HA 0.683 5.018 4.320 0.025 0.000 0.271 55 K C -0.652 175.966 176.600 0.030 0.000 0.995 55 K CA -0.642 55.680 56.287 0.058 0.000 0.890 55 K CB 2.068 34.600 32.500 0.053 0.000 1.073 55 K HN 0.581 nan 8.250 nan 0.000 0.454 56 V N -0.442 119.492 119.914 0.034 0.000 3.167 56 V HA 0.597 4.731 4.120 0.025 0.000 0.310 56 V C -0.990 175.100 176.094 -0.005 0.000 1.207 56 V CA -1.346 60.955 62.300 0.002 0.000 1.059 56 V CB 1.959 33.794 31.823 0.021 0.000 1.079 56 V HN 0.676 nan 8.190 nan 0.000 0.446 57 R N 1.254 121.715 120.500 -0.065 0.000 2.387 57 R HA 0.515 4.870 4.340 0.025 0.000 0.314 57 R C -0.851 175.455 176.300 0.009 0.000 0.958 57 R CA -0.466 55.567 56.100 -0.111 0.000 0.846 57 R CB 2.030 31.984 30.300 -0.577 0.000 1.147 57 R HN 0.892 nan 8.270 nan 0.000 0.447 58 Q N 3.203 123.025 119.800 0.036 0.000 2.278 58 Q HA 0.234 4.589 4.340 0.025 0.000 0.257 58 Q C -1.450 174.511 176.000 -0.065 0.000 0.928 58 Q CA -0.449 55.383 55.803 0.048 0.000 0.932 58 Q CB 0.806 29.582 28.738 0.062 0.000 1.221 58 Q HN 0.508 nan 8.270 nan 0.000 0.434 59 Y N 2.325 122.688 120.300 0.105 0.000 2.341 59 Y HA 0.320 4.886 4.550 0.026 0.000 0.338 59 Y C -0.232 175.709 175.900 0.068 0.000 0.965 59 Y CA -0.828 57.334 58.100 0.103 0.000 1.108 59 Y CB 1.587 40.094 38.460 0.079 0.000 1.180 59 Y HN 0.582 nan 8.280 nan 0.000 0.458 60 D N 2.712 123.221 120.400 0.180 0.000 2.277 60 D HA 0.141 4.795 4.640 0.025 0.000 0.250 60 D C -0.313 176.052 176.300 0.107 0.000 1.032 60 D CA -0.244 53.825 54.000 0.116 0.000 0.947 60 D CB 1.144 41.988 40.800 0.073 0.000 1.159 60 D HN 0.477 nan 8.370 nan 0.000 0.460 61 Q N 0.321 120.166 119.800 0.076 0.000 2.439 61 Q HA -0.176 4.179 4.340 0.025 0.000 0.325 61 Q C -0.589 175.448 176.000 0.062 0.000 1.372 61 Q CA 0.694 56.533 55.803 0.060 0.000 0.909 61 Q CB -1.132 27.637 28.738 0.051 0.000 1.167 61 Q HN 0.396 nan 8.270 nan 0.000 0.418 62 I N 1.297 121.904 120.570 0.062 0.000 2.336 62 I HA 0.303 4.488 4.170 0.025 0.000 0.292 62 I C -1.956 174.176 176.117 0.025 0.000 0.991 62 I CA -2.451 58.874 61.300 0.043 0.000 1.227 62 I CB 1.289 39.311 38.000 0.037 0.000 1.366 62 I HN -0.100 nan 8.210 nan 0.000 0.466 63 P HA 0.292 nan 4.420 nan 0.000 0.281 63 P C -0.827 176.477 177.300 0.006 0.000 1.252 63 P CA -0.159 62.948 63.100 0.013 0.000 0.778 63 P CB 1.032 32.738 31.700 0.010 0.000 0.895 64 V N 2.810 122.731 119.914 0.011 0.000 2.760 64 V HA 0.347 4.482 4.120 0.025 0.000 0.309 64 V C -0.220 175.885 176.094 0.018 0.000 1.077 64 V CA -0.629 61.676 62.300 0.008 0.000 0.910 64 V CB 2.251 34.078 31.823 0.008 0.000 1.008 64 V HN 0.465 nan 8.190 nan 0.000 0.424 65 E N 3.569 123.778 120.200 0.016 0.000 2.129 65 E HA 0.570 4.935 4.350 0.025 0.000 0.268 65 E C -1.547 175.075 176.600 0.035 0.000 0.900 65 E CA -0.665 55.752 56.400 0.028 0.000 0.755 65 E CB 1.278 30.988 29.700 0.017 0.000 1.117 65 E HN 0.596 nan 8.360 nan 0.000 0.410 66 I N 4.551 125.156 120.570 0.058 0.000 2.330 66 I HA 0.153 4.338 4.170 0.025 0.000 0.286 66 I C 0.076 176.245 176.117 0.087 0.000 1.025 66 I CA -0.249 61.082 61.300 0.052 0.000 1.197 66 I CB 1.236 39.255 38.000 0.032 0.000 1.358 66 I HN 0.705 nan 8.210 nan 0.000 0.467 67 C N 5.857 125.197 119.300 0.068 0.000 4.167 67 C HA -0.161 4.314 4.460 0.025 0.000 0.302 67 C C 1.701 176.784 174.990 0.155 0.000 1.384 67 C CA 0.971 60.042 59.018 0.088 0.000 2.041 67 C CB -2.238 25.546 27.740 0.073 0.000 1.303 67 C HN 1.305 nan 8.230 nan 0.000 0.718 68 G N -0.811 108.046 108.800 0.095 0.000 2.454 68 G HA2 -0.245 3.730 3.960 0.025 0.000 0.225 68 G HA3 -0.245 3.730 3.960 0.025 0.000 0.225 68 G C -0.172 174.723 174.900 -0.008 0.000 1.138 68 G CA 0.536 45.658 45.100 0.036 0.000 0.667 68 G HN 0.925 nan 8.290 nan 0.000 0.512 69 H N 1.419 120.490 119.070 0.002 0.000 2.764 69 H HA 0.590 5.161 4.556 0.025 0.000 0.341 69 H C 0.549 175.879 175.328 0.002 0.000 1.072 69 H CA 0.672 56.721 56.048 0.002 0.000 1.444 69 H CB 1.226 30.990 29.762 0.003 0.000 1.458 69 H HN 0.389 nan 8.280 nan 0.000 0.572 70 K N 1.719 122.163 120.400 0.074 0.000 2.172 70 K HA 0.673 5.008 4.320 0.025 0.000 0.276 70 K C -1.058 175.575 176.600 0.054 0.000 1.013 70 K CA -0.496 55.819 56.287 0.046 0.000 0.913 70 K CB 0.747 33.256 32.500 0.015 0.000 1.055 70 K HN 0.738 nan 8.250 nan 0.000 0.461 71 A N 4.290 127.135 122.820 0.041 0.000 2.539 71 A HA 0.786 5.121 4.320 0.025 0.000 0.296 71 A C -1.370 176.230 177.584 0.027 0.000 1.073 71 A CA -0.807 51.251 52.037 0.035 0.000 0.700 71 A CB 0.958 19.978 19.000 0.035 0.000 1.296 71 A HN 0.630 nan 8.150 nan 0.000 0.405 72 I N 1.279 121.865 120.570 0.027 0.000 2.529 72 I HA 0.628 4.813 4.170 0.025 0.000 0.284 72 I C 0.395 176.530 176.117 0.030 0.000 1.088 72 I CA -0.149 61.167 61.300 0.027 0.000 1.062 72 I CB 2.008 40.023 38.000 0.025 0.000 1.218 72 I HN 0.981 nan 8.210 nan 0.000 0.442 73 G N 3.301 112.122 108.800 0.035 0.000 2.578 73 G HA2 0.392 4.367 3.960 0.025 0.000 0.302 73 G HA3 0.392 4.367 3.960 0.025 0.000 0.302 73 G C -1.232 173.700 174.900 0.053 0.000 1.243 73 G CA -0.379 44.745 45.100 0.040 0.000 0.843 73 G HN 0.273 nan 8.290 nan 0.000 0.486 74 T N 0.524 115.111 114.554 0.055 0.000 2.832 74 T HA 0.519 4.884 4.350 0.025 0.000 0.296 74 T C -0.364 174.381 174.700 0.074 0.000 0.968 74 T CA 0.042 62.186 62.100 0.073 0.000 1.107 74 T CB 1.292 70.198 68.868 0.063 0.000 0.916 74 T HN 0.472 nan 8.240 nan 0.000 0.517 75 V N 5.308 125.287 119.914 0.108 0.000 2.531 75 V HA 0.427 4.562 4.120 0.025 0.000 0.301 75 V C -0.231 175.952 176.094 0.148 0.000 1.034 75 V CA -0.876 61.481 62.300 0.095 0.000 0.865 75 V CB 1.570 33.427 31.823 0.057 0.000 0.995 75 V HN 0.723 nan 8.190 nan 0.000 0.424 76 L N 5.127 126.409 121.223 0.098 0.000 2.307 76 L HA 0.719 5.074 4.340 0.025 0.000 0.282 76 L C -0.613 176.302 176.870 0.076 0.000 1.051 76 L CA -0.783 54.118 54.840 0.102 0.000 0.804 76 L CB 1.816 43.911 42.059 0.060 0.000 1.197 76 L HN 0.325 nan 8.230 nan 0.000 0.431 77 V N 1.770 121.736 119.914 0.086 0.000 2.487 77 V HA 0.938 5.073 4.120 0.025 0.000 0.298 77 V C 0.285 176.367 176.094 -0.020 0.000 1.028 77 V CA -0.228 62.087 62.300 0.025 0.000 0.860 77 V CB 1.460 33.302 31.823 0.032 0.000 0.991 77 V HN 1.011 nan 8.190 nan 0.000 0.427 78 G N 4.747 113.529 108.800 -0.031 0.000 2.428 78 G HA2 0.439 4.413 3.960 0.025 0.000 0.304 78 G HA3 0.439 4.413 3.960 0.025 0.000 0.304 78 G C -3.085 171.796 174.900 -0.032 0.000 1.303 78 G CA -0.512 44.565 45.100 -0.039 0.000 0.825 78 G HN 0.395 nan 8.290 nan 0.000 0.484 79 P HA 0.157 nan 4.420 nan 0.000 0.232 79 P C 0.264 177.552 177.300 -0.019 0.000 1.738 79 P CA 0.456 63.543 63.100 -0.021 0.000 0.948 79 P CB -0.311 31.380 31.700 -0.015 0.000 1.943 80 T N 1.725 116.266 114.554 -0.022 0.000 2.909 80 T HA 0.286 4.651 4.350 0.025 0.000 0.289 80 T C -0.895 173.792 174.700 -0.022 0.000 1.005 80 T CA -1.857 60.230 62.100 -0.023 0.000 1.084 80 T CB 0.694 69.547 68.868 -0.024 0.000 0.975 80 T HN 0.075 nan 8.240 nan 0.000 0.509 81 P HA 0.088 nan 4.420 nan 0.000 0.225 81 P C 0.182 177.471 177.300 -0.019 0.000 1.156 81 P CA 0.594 63.682 63.100 -0.019 0.000 0.787 81 P CB -0.106 31.582 31.700 -0.019 0.000 0.802 82 V N -3.916 115.986 119.914 -0.020 0.000 3.087 82 V HA 0.507 4.642 4.120 0.025 0.000 0.306 82 V C -0.949 175.133 176.094 -0.020 0.000 1.187 82 V CA -1.421 60.868 62.300 -0.019 0.000 0.999 82 V CB 1.771 33.583 31.823 -0.018 0.000 1.049 82 V HN -0.205 nan 8.190 nan 0.000 0.431 83 N N 2.485 121.173 118.700 -0.019 0.000 2.468 83 N HA 0.515 5.270 4.740 0.025 0.000 0.265 83 N C -0.743 174.756 175.510 -0.018 0.000 1.199 83 N CA 0.307 53.345 53.050 -0.019 0.000 0.928 83 N CB 1.166 39.641 38.487 -0.019 0.000 1.059 83 N HN 0.733 nan 8.380 nan 0.000 0.467 84 I N 2.763 123.322 120.570 -0.017 0.000 2.509 84 I HA 0.321 4.506 4.170 0.025 0.000 0.293 84 I C -0.267 175.842 176.117 -0.013 0.000 1.020 84 I CA -0.741 60.548 61.300 -0.017 0.000 1.088 84 I CB 1.895 39.883 38.000 -0.020 0.000 1.267 84 I HN 0.162 nan 8.210 nan 0.000 0.430 85 I N 5.037 125.600 120.570 -0.013 0.000 2.328 85 I HA 0.396 4.581 4.170 0.025 0.000 0.287 85 I C 0.746 176.856 176.117 -0.011 0.000 1.012 85 I CA -0.026 61.268 61.300 -0.010 0.000 1.195 85 I CB 0.683 38.677 38.000 -0.010 0.000 1.350 85 I HN 0.642 nan 8.210 nan 0.000 0.464 86 G N 5.575 114.371 108.800 -0.007 0.000 2.557 86 G HA2 0.384 4.359 3.960 0.025 0.000 0.302 86 G HA3 0.384 4.359 3.960 0.025 0.000 0.302 86 G C 0.882 175.779 174.900 -0.006 0.000 1.311 86 G CA -0.510 44.585 45.100 -0.008 0.000 1.030 86 G HN 0.570 nan 8.290 nan 0.000 0.509 87 R N 0.148 120.644 120.500 -0.005 0.000 2.127 87 R HA -0.149 4.205 4.340 0.025 0.000 0.238 87 R C 2.442 178.744 176.300 0.002 0.000 1.134 87 R CA 1.517 57.615 56.100 -0.003 0.000 0.975 87 R CB -0.203 30.095 30.300 -0.002 0.000 0.865 87 R HN 0.708 nan 8.270 nan 0.000 0.447 88 N N 1.278 119.982 118.700 0.006 0.000 2.149 88 N HA -0.207 4.548 4.740 0.025 0.000 0.188 88 N C 1.578 177.096 175.510 0.012 0.000 1.019 88 N CA 1.570 54.627 53.050 0.012 0.000 0.857 88 N CB -0.349 38.149 38.487 0.017 0.000 0.997 88 N HN 0.303 nan 8.380 nan 0.000 0.426 89 L N -0.204 121.025 121.223 0.009 0.000 2.408 89 L HA 0.205 4.560 4.340 0.025 0.000 0.215 89 L C 2.447 179.319 176.870 0.003 0.000 1.081 89 L CA 0.043 54.889 54.840 0.010 0.000 0.840 89 L CB -0.163 41.903 42.059 0.011 0.000 1.002 89 L HN 0.012 nan 8.230 nan 0.000 0.468 90 L N 0.141 121.362 121.223 -0.004 0.000 2.131 90 L HA -0.175 4.179 4.340 0.025 0.000 0.210 90 L C 2.784 179.647 176.870 -0.012 0.000 1.092 90 L CA 1.861 56.692 54.840 -0.014 0.000 0.759 90 L CB -0.887 41.162 42.059 -0.017 0.000 0.903 90 L HN 0.439 nan 8.230 nan 0.000 0.435 91 T N -3.780 110.772 114.554 -0.003 0.000 2.867 91 T HA -0.197 4.167 4.350 0.025 0.000 0.268 91 T C 1.762 176.465 174.700 0.005 0.000 1.057 91 T CA 0.795 62.895 62.100 0.000 0.000 1.136 91 T CB -0.217 68.653 68.868 0.004 0.000 0.874 91 T HN 0.354 nan 8.240 nan 0.000 0.466 92 Q N 0.894 120.701 119.800 0.010 0.000 2.224 92 Q HA 0.088 4.442 4.340 0.025 0.000 0.203 92 Q C 2.177 178.194 176.000 0.029 0.000 0.970 92 Q CA 1.238 57.053 55.803 0.020 0.000 0.865 92 Q CB -0.386 28.367 28.738 0.025 0.000 0.922 92 Q HN 0.848 nan 8.270 nan 0.000 0.445 93 I N -4.245 116.333 120.570 0.014 0.000 3.861 93 I HA 0.377 4.562 4.170 0.025 0.000 0.329 93 I C 0.769 176.865 176.117 -0.035 0.000 1.321 93 I CA 0.358 61.662 61.300 0.008 0.000 1.126 93 I CB -0.065 37.908 38.000 -0.045 0.000 1.018 93 I HN 0.105 nan 8.210 nan 0.000 0.407 94 G N 1.589 110.381 108.800 -0.014 0.000 2.198 94 G HA2 -0.321 3.654 3.960 0.025 0.000 0.260 94 G HA3 -0.321 3.654 3.960 0.025 0.000 0.260 94 G C 0.254 175.131 174.900 -0.040 0.000 1.025 94 G CA 0.170 45.259 45.100 -0.018 0.000 0.769 94 G HN 0.633 nan 8.290 nan 0.000 0.507 95 C N 1.770 121.040 119.300 -0.049 0.000 2.593 95 C HA 0.804 5.279 4.460 0.025 0.000 0.409 95 C C 1.188 176.163 174.990 -0.025 0.000 1.304 95 C CA 0.823 59.811 59.018 -0.050 0.000 2.007 95 C CB -0.254 27.453 27.740 -0.055 0.000 2.614 95 C HN 1.122 nan 8.230 nan 0.000 0.585 96 T N 4.338 118.881 114.554 -0.018 0.000 2.865 96 T HA 0.604 4.968 4.350 0.025 0.000 0.294 96 T C -0.942 173.765 174.700 0.012 0.000 1.119 96 T CA -0.821 61.278 62.100 -0.002 0.000 1.007 96 T CB 1.018 69.885 68.868 -0.002 0.000 1.225 96 T HN 0.618 nan 8.240 nan 0.000 0.515 97 L N 1.940 123.185 121.223 0.037 0.000 2.307 97 L HA 0.562 4.917 4.340 0.025 0.000 0.284 97 L C -0.233 176.710 176.870 0.121 0.000 1.023 97 L CA -0.833 54.053 54.840 0.077 0.000 0.810 97 L CB 1.141 43.257 42.059 0.095 0.000 1.231 97 L HN 0.677 nan 8.230 nan 0.000 0.423 98 N N 4.101 122.887 118.700 0.143 0.000 2.225 98 N HA 0.695 5.450 4.740 0.025 0.000 0.298 98 N C -1.172 174.494 175.510 0.261 0.000 1.076 98 N CA -0.309 52.811 53.050 0.116 0.000 0.792 98 N CB 2.926 41.433 38.487 0.034 0.000 1.498 98 N HN 0.394 nan 8.380 nan 0.000 0.474 99 F N 0.000 119.937 119.950 -0.022 0.000 2.286 99 F HA 0.000 4.542 4.527 0.025 0.000 0.279 99 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574