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 3bgb_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK 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 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.116 63.100 0.026 0.000 0.800 1 P CB 0.000 31.717 31.700 0.029 0.000 0.726 2 Q N 0.979 120.790 119.800 0.017 0.000 2.348 2 Q HA 0.589 4.934 4.340 0.008 0.000 0.265 2 Q C -1.018 174.993 176.000 0.019 0.000 0.998 2 Q CA -0.632 55.180 55.803 0.015 0.000 0.831 2 Q CB 0.856 29.606 28.738 0.021 0.000 1.251 2 Q HN 0.363 nan 8.270 nan 0.000 0.456 3 I N 3.502 124.078 120.570 0.009 0.000 2.321 3 I HA 0.189 4.364 4.170 0.008 0.000 0.291 3 I C 0.641 176.762 176.117 0.007 0.000 0.998 3 I CA -0.614 60.693 61.300 0.012 0.000 1.227 3 I CB 1.599 39.600 38.000 0.001 0.000 1.368 3 I HN 0.626 nan 8.210 nan 0.000 0.466 4 T N 5.988 120.559 114.554 0.029 0.000 2.856 4 T HA 0.291 4.646 4.350 0.008 0.000 0.306 4 T C 0.686 175.371 174.700 -0.025 0.000 1.062 4 T CA 0.105 62.216 62.100 0.019 0.000 1.083 4 T CB 0.483 69.437 68.868 0.143 0.000 0.984 4 T HN 0.508 nan 8.240 nan 0.000 0.542 5 L N 2.995 124.132 121.223 -0.144 0.000 2.910 5 L HA 0.294 4.639 4.340 0.008 0.000 0.252 5 L C 1.102 177.889 176.870 -0.139 0.000 1.195 5 L CA -0.384 54.369 54.840 -0.144 0.000 1.003 5 L CB 0.035 41.979 42.059 -0.192 0.000 1.328 5 L HN 0.784 nan 8.230 nan 0.000 0.540 6 W N 0.673 121.966 121.300 -0.012 0.000 2.425 6 W HA -0.085 4.580 4.660 0.008 0.000 0.277 6 W C 0.986 177.498 176.519 -0.012 0.000 1.231 6 W CA 0.113 57.451 57.345 -0.011 0.000 1.248 6 W CB 0.218 29.673 29.460 -0.008 0.000 1.117 6 W HN 0.190 nan 8.180 nan 0.000 0.568 7 Q N -0.991 118.932 119.800 0.206 0.000 2.458 7 Q HA 0.357 4.702 4.340 0.008 0.000 0.282 7 Q C -0.319 175.716 176.000 0.059 0.000 1.106 7 Q CA -0.942 54.932 55.803 0.117 0.000 0.814 7 Q CB 1.038 29.836 28.738 0.100 0.000 1.425 7 Q HN -0.121 nan 8.270 nan 0.000 0.437 8 R N 2.024 122.546 120.500 0.038 0.000 2.538 8 R HA 0.092 4.437 4.340 0.008 0.000 0.282 8 R C -1.911 174.397 176.300 0.014 0.000 1.009 8 R CA -0.862 55.248 56.100 0.016 0.000 1.063 8 R CB -0.158 30.148 30.300 0.011 0.000 0.945 8 R HN 0.360 nan 8.270 nan 0.000 0.414 9 P HA 0.089 nan 4.420 nan 0.000 0.247 9 P C -0.763 176.538 177.300 0.001 0.000 1.756 9 P CA 0.147 63.248 63.100 0.002 0.000 1.117 9 P CB 0.239 31.933 31.700 -0.010 0.000 1.869 10 L N 3.714 124.941 121.223 0.006 0.000 2.289 10 L HA 0.527 4.872 4.340 0.008 0.000 0.285 10 L C 0.793 177.667 176.870 0.006 0.000 1.049 10 L CA -0.847 53.996 54.840 0.005 0.000 0.804 10 L CB 1.727 43.790 42.059 0.006 0.000 1.195 10 L HN 0.150 nan 8.230 nan 0.000 0.428 11 V N -0.624 119.292 119.914 0.004 0.000 3.102 11 V HA 0.603 4.728 4.120 0.008 0.000 0.312 11 V C -0.147 175.951 176.094 0.007 0.000 1.135 11 V CA -0.629 61.676 62.300 0.008 0.000 1.022 11 V CB 1.945 33.772 31.823 0.007 0.000 1.056 11 V HN 0.623 nan 8.190 nan 0.000 0.436 12 T N 4.104 118.665 114.554 0.012 0.000 2.817 12 T HA 0.688 5.043 4.350 0.008 0.000 0.293 12 T C 0.000 174.707 174.700 0.012 0.000 0.964 12 T CA 0.119 62.225 62.100 0.010 0.000 1.085 12 T CB 0.487 69.361 68.868 0.010 0.000 0.921 12 T HN 0.905 nan 8.240 nan 0.000 0.502 13 I N -1.350 119.224 120.570 0.006 0.000 2.957 13 I HA 0.955 5.130 4.170 0.008 0.000 0.310 13 I C -0.332 175.787 176.117 0.003 0.000 1.063 13 I CA -1.489 59.815 61.300 0.007 0.000 1.033 13 I CB 1.694 39.696 38.000 0.003 0.000 1.230 13 I HN 0.515 nan 8.210 nan 0.000 0.447 14 K N 4.107 124.509 120.400 0.003 0.000 2.426 14 K HA 0.864 5.189 4.320 0.008 0.000 0.254 14 K C -1.408 175.187 176.600 -0.008 0.000 0.936 14 K CA -0.543 55.742 56.287 -0.003 0.000 0.801 14 K CB 1.747 34.247 32.500 -0.001 0.000 1.139 14 K HN 0.895 nan 8.250 nan 0.000 0.424 15 I N 0.128 120.688 120.570 -0.017 0.000 2.743 15 I HA 0.560 4.734 4.170 0.008 0.000 0.292 15 I C 0.792 176.887 176.117 -0.037 0.000 1.343 15 I CA 0.290 61.573 61.300 -0.027 0.000 1.038 15 I CB 2.073 40.053 38.000 -0.034 0.000 1.311 15 I HN 1.204 nan 8.210 nan 0.000 0.426 16 G N 4.531 113.306 108.800 -0.041 0.000 2.258 16 G HA2 -0.127 3.838 3.960 0.008 0.000 0.274 16 G HA3 -0.127 3.838 3.960 0.008 0.000 0.274 16 G C 1.097 175.978 174.900 -0.031 0.000 1.021 16 G CA 0.664 45.737 45.100 -0.045 0.000 0.798 16 G HN 2.234 nan 8.290 nan 0.000 0.507 17 G N -1.989 106.798 108.800 -0.022 0.000 2.168 17 G HA2 -0.287 3.678 3.960 0.008 0.000 0.263 17 G HA3 -0.287 3.678 3.960 0.008 0.000 0.263 17 G C 0.259 175.148 174.900 -0.017 0.000 0.977 17 G CA 1.246 46.336 45.100 -0.016 0.000 0.659 17 G HN 1.113 nan 8.290 nan 0.000 0.533 18 Q N -0.628 119.160 119.800 -0.021 0.000 2.245 18 Q HA 0.699 5.044 4.340 0.008 0.000 0.256 18 Q C 0.364 176.355 176.000 -0.016 0.000 0.942 18 Q CA -0.652 55.139 55.803 -0.020 0.000 0.896 18 Q CB 1.492 30.213 28.738 -0.028 0.000 1.272 18 Q HN 0.362 nan 8.270 nan 0.000 0.442 19 L N 2.534 123.750 121.223 -0.012 0.000 2.334 19 L HA 0.501 4.846 4.340 0.008 0.000 0.277 19 L C -0.212 176.651 176.870 -0.010 0.000 1.075 19 L CA -0.206 54.629 54.840 -0.009 0.000 0.804 19 L CB 0.833 42.889 42.059 -0.005 0.000 1.174 19 L HN 0.464 nan 8.230 nan 0.000 0.438 20 K N 1.846 122.241 120.400 -0.009 0.000 2.512 20 K HA 0.365 4.690 4.320 0.008 0.000 0.263 20 K C -1.325 175.271 176.600 -0.006 0.000 0.966 20 K CA -0.870 55.411 56.287 -0.010 0.000 0.851 20 K CB 2.847 35.338 32.500 -0.015 0.000 1.395 20 K HN 0.464 nan 8.250 nan 0.000 0.440 21 E N 1.095 121.292 120.200 -0.006 0.000 2.216 21 E HA 0.597 4.952 4.350 0.008 0.000 0.279 21 E C -1.547 175.050 176.600 -0.005 0.000 0.997 21 E CA -0.574 55.824 56.400 -0.003 0.000 0.817 21 E CB 1.342 31.041 29.700 -0.002 0.000 1.096 21 E HN 0.623 nan 8.360 nan 0.000 0.393 22 A N 3.847 126.664 122.820 -0.004 0.000 2.572 22 A HA 0.464 4.789 4.320 0.008 0.000 0.295 22 A C -1.801 175.780 177.584 -0.006 0.000 1.072 22 A CA -0.803 51.231 52.037 -0.006 0.000 0.691 22 A CB 1.310 20.305 19.000 -0.007 0.000 1.291 22 A HN 0.577 nan 8.150 nan 0.000 0.404 23 L N 1.647 122.865 121.223 -0.008 0.000 2.281 23 L HA 0.485 4.830 4.340 0.008 0.000 0.285 23 L C -0.574 176.289 176.870 -0.013 0.000 1.074 23 L CA -0.130 54.704 54.840 -0.010 0.000 0.817 23 L CB 0.341 42.393 42.059 -0.012 0.000 1.168 23 L HN 0.552 nan 8.230 nan 0.000 0.434 24 L N 5.137 126.351 121.223 -0.014 0.000 2.385 24 L HA 0.263 4.608 4.340 0.008 0.000 0.281 24 L C -0.230 176.627 176.870 -0.021 0.000 1.106 24 L CA -0.031 54.798 54.840 -0.018 0.000 0.856 24 L CB 0.261 42.308 42.059 -0.021 0.000 1.186 24 L HN 0.556 nan 8.230 nan 0.000 0.453 25 D N 2.121 122.509 120.400 -0.020 0.000 2.446 25 D HA 0.102 4.747 4.640 0.008 0.000 0.251 25 D C 1.212 177.499 176.300 -0.022 0.000 1.137 25 D CA -0.381 53.605 54.000 -0.023 0.000 0.890 25 D CB 1.432 42.219 40.800 -0.022 0.000 1.071 25 D HN 0.589 nan 8.370 nan 0.000 0.528 26 T N -0.234 114.306 114.554 -0.024 0.000 3.007 26 T HA -0.000 4.355 4.350 0.008 0.000 0.270 26 T C 1.655 176.343 174.700 -0.019 0.000 1.107 26 T CA 0.711 62.799 62.100 -0.020 0.000 1.118 26 T CB 0.095 68.951 68.868 -0.020 0.000 0.889 26 T HN 0.304 nan 8.240 nan 0.000 0.506 27 G N 0.537 109.323 108.800 -0.025 0.000 3.042 27 G HA2 0.514 4.479 3.960 0.008 0.000 0.212 27 G HA3 0.514 4.479 3.960 0.008 0.000 0.212 27 G C 0.434 175.319 174.900 -0.025 0.000 1.166 27 G CA 0.021 45.106 45.100 -0.026 0.000 0.767 27 G HN 0.800 nan 8.290 nan 0.000 0.546 28 A N 0.459 123.266 122.820 -0.022 0.000 2.276 28 A HA 0.533 4.858 4.320 0.008 0.000 0.316 28 A C 0.698 178.275 177.584 -0.011 0.000 1.229 28 A CA -0.464 51.562 52.037 -0.020 0.000 0.851 28 A CB 0.869 19.857 19.000 -0.019 0.000 1.165 28 A HN 0.036 nan 8.150 nan 0.000 0.513 29 D N 0.866 121.261 120.400 -0.008 0.000 2.117 29 D HA -0.041 4.604 4.640 0.008 0.000 0.198 29 D C -0.089 176.214 176.300 0.006 0.000 0.982 29 D CA 1.625 55.626 54.000 0.001 0.000 0.828 29 D CB 0.258 41.061 40.800 0.005 0.000 0.967 29 D HN 0.614 nan 8.370 nan 0.000 0.464 30 D N -0.684 119.721 120.400 0.007 0.000 2.601 30 D HA 0.191 4.836 4.640 0.008 0.000 0.230 30 D C -0.482 175.825 176.300 0.012 0.000 1.106 30 D CA -0.344 53.665 54.000 0.015 0.000 0.873 30 D CB 1.956 42.771 40.800 0.026 0.000 1.515 30 D HN -0.245 nan 8.370 nan 0.000 0.468 31 T N 0.587 115.151 114.554 0.016 0.000 2.888 31 T HA 0.280 4.635 4.350 0.008 0.000 0.301 31 T C -0.102 174.609 174.700 0.018 0.000 1.001 31 T CA -0.021 62.087 62.100 0.013 0.000 1.147 31 T CB 0.636 69.513 68.868 0.015 0.000 0.931 31 T HN 0.141 nan 8.240 nan 0.000 0.541 32 V N 6.103 126.022 119.914 0.008 0.000 2.623 32 V HA 0.640 4.765 4.120 0.008 0.000 0.304 32 V C -1.262 174.831 176.094 -0.002 0.000 1.054 32 V CA -0.790 61.516 62.300 0.009 0.000 0.882 32 V CB 1.292 33.119 31.823 0.006 0.000 1.002 32 V HN 0.776 nan 8.190 nan 0.000 0.424 33 L N 5.461 126.681 121.223 -0.004 0.000 2.319 33 L HA 0.631 4.976 4.340 0.008 0.000 0.267 33 L C 0.424 177.282 176.870 -0.020 0.000 1.011 33 L CA -0.821 54.009 54.840 -0.016 0.000 0.818 33 L CB 1.946 43.989 42.059 -0.026 0.000 1.316 33 L HN 0.820 nan 8.230 nan 0.000 0.432 34 E N 1.255 121.441 120.200 -0.023 0.000 2.442 34 E HA 0.017 4.372 4.350 0.008 0.000 0.260 34 E C -0.730 175.849 176.600 -0.035 0.000 1.148 34 E CA -0.644 55.741 56.400 -0.025 0.000 0.976 34 E CB 0.569 30.256 29.700 -0.022 0.000 0.967 34 E HN 0.355 nan 8.360 nan 0.000 0.454 35 E N 1.362 121.540 120.200 -0.037 0.000 2.608 35 E HA -0.011 4.344 4.350 0.008 0.000 0.259 35 E C 0.156 176.723 176.600 -0.056 0.000 0.951 35 E CA 0.862 57.233 56.400 -0.048 0.000 0.945 35 E CB 0.133 29.807 29.700 -0.044 0.000 0.916 35 E HN 0.508 nan 8.360 nan 0.000 0.477 36 M N -0.838 118.716 119.600 -0.076 0.000 2.833 36 M HA 0.384 4.869 4.480 0.008 0.000 0.270 36 M C -0.905 175.321 176.300 -0.123 0.000 1.209 36 M CA -0.874 54.373 55.300 -0.089 0.000 0.826 36 M CB 1.647 34.191 32.600 -0.094 0.000 1.657 36 M HN -0.027 nan 8.290 nan 0.000 0.492 37 S N 1.519 117.150 115.700 -0.114 0.000 2.537 37 S HA 0.799 5.274 4.470 0.008 0.000 0.275 37 S C -0.736 173.735 174.600 -0.214 0.000 1.272 37 S CA -0.619 57.504 58.200 -0.128 0.000 1.050 37 S CB 0.487 63.646 63.200 -0.067 0.000 0.961 37 S HN 0.486 nan 8.310 nan 0.000 0.496 38 L N 4.098 125.122 121.223 -0.331 0.000 2.434 38 L HA 0.552 4.897 4.340 0.008 0.000 0.260 38 L C -2.287 174.470 176.870 -0.188 0.000 0.983 38 L CA -2.009 52.571 54.840 -0.433 0.000 0.820 38 L CB 2.449 43.930 42.059 -0.963 0.000 1.361 38 L HN 0.437 nan 8.230 nan 0.000 0.410 39 P HA 0.525 nan 4.420 nan 0.000 0.282 39 P C -0.082 177.337 177.300 0.198 0.000 1.249 39 P CA 0.172 63.319 63.100 0.077 0.000 0.806 39 P CB 1.782 33.505 31.700 0.039 0.000 0.984 40 G N -0.586 108.347 108.800 0.220 0.000 2.582 40 G HA2 0.243 4.208 3.960 0.008 0.000 0.222 40 G HA3 0.243 4.208 3.960 0.008 0.000 0.222 40 G C -0.289 174.776 174.900 0.274 0.000 1.311 40 G CA -0.332 44.898 45.100 0.216 0.000 0.915 40 G HN 0.722 nan 8.290 nan 0.000 0.528 41 R N -0.478 120.116 120.500 0.157 0.000 2.560 41 R HA 0.740 5.084 4.340 0.008 0.000 0.270 41 R C 0.474 176.778 176.300 0.008 0.000 1.074 41 R CA 0.818 56.936 56.100 0.030 0.000 1.140 41 R CB 0.440 30.707 30.300 -0.055 0.000 1.073 41 R HN 2.047 nan 8.270 nan 0.000 0.527 42 W N 0.135 121.271 121.300 -0.275 0.000 3.075 42 W HA 0.622 5.290 4.660 0.013 0.000 0.334 42 W C -1.299 175.058 176.519 -0.270 0.000 1.243 42 W CA -1.028 56.019 57.345 -0.497 0.000 1.170 42 W CB 1.151 29.957 29.460 -1.091 0.000 1.452 42 W HN 0.871 nan 8.180 nan 0.000 0.572 43 K N 1.251 121.699 120.400 0.081 0.000 2.502 43 K HA 0.626 4.951 4.320 0.008 0.000 0.257 43 K C -3.026 173.740 176.600 0.276 0.000 0.938 43 K CA -1.815 54.474 56.287 0.004 0.000 0.819 43 K CB 2.710 35.163 32.500 -0.078 0.000 1.333 43 K HN -0.002 nan 8.250 nan 0.000 0.434 44 P HA 0.239 nan 4.420 nan 0.000 0.277 44 P C -1.341 176.040 177.300 0.135 0.000 1.240 44 P CA -0.392 62.867 63.100 0.266 0.000 0.798 44 P CB 0.997 32.848 31.700 0.252 0.000 0.979 45 K N 1.383 121.853 120.400 0.116 0.000 2.546 45 K HA 0.504 4.829 4.320 0.008 0.000 0.264 45 K C -1.187 175.474 176.600 0.102 0.000 0.937 45 K CA -0.715 55.629 56.287 0.094 0.000 0.833 45 K CB 1.488 34.041 32.500 0.088 0.000 1.378 45 K HN 0.331 nan 8.250 nan 0.000 0.432 46 M N 5.230 124.903 119.600 0.122 0.000 2.227 46 M HA 0.438 4.923 4.480 0.008 0.000 0.335 46 M C -0.207 176.252 176.300 0.264 0.000 1.053 46 M CA -0.711 54.705 55.300 0.193 0.000 0.973 46 M CB 0.740 33.444 32.600 0.172 0.000 1.623 46 M HN 0.564 nan 8.290 nan 0.000 0.434 47 I N -0.443 120.259 120.570 0.220 0.000 2.740 47 I HA 1.091 5.265 4.170 0.008 0.000 0.303 47 I C -0.074 175.930 176.117 -0.189 0.000 1.044 47 I CA -0.640 60.703 61.300 0.072 0.000 1.064 47 I CB 2.498 40.500 38.000 0.004 0.000 1.249 47 I HN 0.674 nan 8.210 nan 0.000 0.433 48 G N 1.551 109.936 108.800 -0.691 0.000 2.554 48 G HA2 0.775 4.740 3.960 0.008 0.000 0.306 48 G HA3 0.775 4.740 3.960 0.008 0.000 0.306 48 G C -0.738 173.671 174.900 -0.818 0.000 1.320 48 G CA -0.217 44.174 45.100 -1.182 0.000 0.800 48 G HN 1.274 nan 8.290 nan 0.000 0.481 49 G N -1.210 107.214 108.800 -0.627 0.000 2.419 49 G HA2 0.254 4.218 3.960 0.008 0.000 0.061 49 G HA3 0.254 4.218 3.960 0.008 0.000 0.061 49 G C -0.700 174.100 174.900 -0.167 0.000 0.907 49 G CA -0.334 44.581 45.100 -0.309 0.000 1.174 49 G HN 0.881 nan 8.290 nan 0.000 0.468 50 I N 2.868 123.372 120.570 -0.110 0.000 2.662 50 I HA 0.308 4.483 4.170 0.008 0.000 0.285 50 I C 1.650 177.736 176.117 -0.052 0.000 1.161 50 I CA 1.959 63.222 61.300 -0.061 0.000 1.415 50 I CB 0.496 38.467 38.000 -0.048 0.000 1.385 50 I HN 1.594 nan 8.210 nan 0.000 0.552 51 G N 3.923 112.710 108.800 -0.023 0.000 2.179 51 G HA2 -0.072 3.892 3.960 0.008 0.000 0.260 51 G HA3 -0.072 3.892 3.960 0.008 0.000 0.260 51 G C 0.541 175.449 174.900 0.013 0.000 0.977 51 G CA 0.043 45.140 45.100 -0.005 0.000 0.641 51 G HN 1.535 nan 8.290 nan 0.000 0.533 52 G N -1.727 107.077 108.800 0.007 0.000 2.396 52 G HA2 0.366 4.330 3.960 0.008 0.000 0.254 52 G HA3 0.366 4.330 3.960 0.008 0.000 0.254 52 G C -0.546 174.347 174.900 -0.012 0.000 1.248 52 G CA -0.181 44.979 45.100 0.100 0.000 1.033 52 G HN 1.128 nan 8.290 nan 0.000 0.502 53 F N 0.398 120.350 119.950 0.003 0.000 2.507 53 F HA 0.835 5.366 4.527 0.006 0.000 0.327 53 F C 0.933 176.736 175.800 0.004 0.000 1.068 53 F CA -0.378 57.625 58.000 0.005 0.000 0.965 53 F CB 1.932 40.936 39.000 0.006 0.000 1.192 53 F HN 0.664 nan 8.300 nan 0.000 0.476 54 I N -0.760 119.912 120.570 0.171 0.000 2.730 54 I HA 0.558 4.733 4.170 0.008 0.000 0.298 54 I C -1.137 175.046 176.117 0.109 0.000 1.089 54 I CA -1.111 60.251 61.300 0.103 0.000 1.041 54 I CB 2.187 40.212 38.000 0.042 0.000 1.235 54 I HN 0.432 nan 8.210 nan 0.000 0.423 55 K N 4.255 124.701 120.400 0.076 0.000 2.234 55 K HA 0.650 4.975 4.320 0.008 0.000 0.282 55 K C -0.719 175.903 176.600 0.037 0.000 1.039 55 K CA -0.586 55.740 56.287 0.065 0.000 0.928 55 K CB 1.355 33.886 32.500 0.052 0.000 1.039 55 K HN 0.668 nan 8.250 nan 0.000 0.470 56 V N 0.863 120.802 119.914 0.043 0.000 3.074 56 V HA 0.619 4.744 4.120 0.008 0.000 0.314 56 V C -0.853 175.245 176.094 0.005 0.000 1.117 56 V CA -1.255 61.055 62.300 0.017 0.000 1.014 56 V CB 1.785 33.630 31.823 0.037 0.000 1.057 56 V HN 0.745 nan 8.190 nan 0.000 0.438 57 R N 1.665 122.131 120.500 -0.057 0.000 2.294 57 R HA 0.464 4.809 4.340 0.008 0.000 0.319 57 R C -0.609 175.707 176.300 0.026 0.000 0.984 57 R CA -0.430 55.602 56.100 -0.113 0.000 0.861 57 R CB 1.677 31.640 30.300 -0.561 0.000 1.104 57 R HN 0.889 nan 8.270 nan 0.000 0.451 58 Q N 3.583 123.420 119.800 0.062 0.000 2.331 58 Q HA 0.194 4.538 4.340 0.008 0.000 0.257 58 Q C -1.417 174.589 176.000 0.011 0.000 0.957 58 Q CA -0.447 55.407 55.803 0.085 0.000 0.923 58 Q CB 0.669 29.457 28.738 0.084 0.000 1.212 58 Q HN 0.488 nan 8.270 nan 0.000 0.443 59 Y N 2.162 122.535 120.300 0.121 0.000 2.360 59 Y HA 0.361 4.911 4.550 -0.001 0.000 0.337 59 Y C -0.101 175.846 175.900 0.078 0.000 1.039 59 Y CA -0.757 57.416 58.100 0.121 0.000 1.109 59 Y CB 1.448 39.965 38.460 0.095 0.000 1.201 59 Y HN 0.572 nan 8.280 nan 0.000 0.458 60 D N 1.361 121.885 120.400 0.205 0.000 2.340 60 D HA 0.234 4.879 4.640 0.008 0.000 0.243 60 D C -0.612 175.757 176.300 0.115 0.000 0.988 60 D CA -0.565 53.511 54.000 0.127 0.000 0.959 60 D CB 1.379 42.228 40.800 0.081 0.000 1.226 60 D HN 0.564 nan 8.370 nan 0.000 0.509 61 Q N -0.039 119.809 119.800 0.080 0.000 2.453 61 Q HA -0.162 4.183 4.340 0.008 0.000 0.330 61 Q C -0.638 175.401 176.000 0.066 0.000 1.417 61 Q CA 0.412 56.253 55.803 0.063 0.000 0.902 61 Q CB -0.857 27.914 28.738 0.056 0.000 1.154 61 Q HN 0.336 nan 8.270 nan 0.000 0.395 62 I N 1.318 121.926 120.570 0.063 0.000 2.412 62 I HA 0.349 4.524 4.170 0.008 0.000 0.296 62 I C 0.688 176.820 176.117 0.026 0.000 0.987 62 I CA -0.675 60.650 61.300 0.042 0.000 1.180 62 I CB 1.382 39.403 38.000 0.034 0.000 1.340 62 I HN 0.215 nan 8.210 nan 0.000 0.455 63 L N 6.672 127.905 121.223 0.016 0.000 2.326 63 L HA 0.571 4.915 4.340 0.008 0.000 0.278 63 L C -0.151 176.723 176.870 0.007 0.000 1.092 63 L CA -0.268 54.580 54.840 0.014 0.000 0.810 63 L CB 1.335 43.401 42.059 0.011 0.000 1.153 63 L HN 0.484 nan 8.230 nan 0.000 0.439 64 I N 1.448 122.026 120.570 0.013 0.000 2.827 64 I HA 0.346 4.521 4.170 0.008 0.000 0.298 64 I C -1.193 174.937 176.117 0.021 0.000 1.235 64 I CA -0.287 61.020 61.300 0.011 0.000 1.021 64 I CB 2.910 40.916 38.000 0.011 0.000 1.259 64 I HN 0.672 nan 8.210 nan 0.000 0.427 65 E N 7.119 127.332 120.200 0.021 0.000 2.199 65 E HA 0.537 4.892 4.350 0.008 0.000 0.265 65 E C -1.351 175.274 176.600 0.042 0.000 0.882 65 E CA -0.586 55.835 56.400 0.035 0.000 0.759 65 E CB 2.465 32.179 29.700 0.023 0.000 1.148 65 E HN 0.401 nan 8.360 nan 0.000 0.412 66 I N 2.085 122.697 120.570 0.070 0.000 2.411 66 I HA 0.179 4.353 4.170 0.008 0.000 0.284 66 I C -0.098 176.092 176.117 0.122 0.000 1.012 66 I CA -0.858 60.481 61.300 0.065 0.000 1.119 66 I CB 1.363 39.384 38.000 0.034 0.000 1.261 66 I HN 0.716 nan 8.210 nan 0.000 0.448 67 C N 5.058 124.415 119.300 0.095 0.000 4.268 67 C HA -0.161 4.304 4.460 0.008 0.000 0.299 67 C C 1.639 176.740 174.990 0.184 0.000 1.429 67 C CA 0.707 59.803 59.018 0.131 0.000 2.018 67 C CB -2.537 25.282 27.740 0.132 0.000 1.277 67 C HN 1.333 nan 8.230 nan 0.000 0.767 68 G N -1.317 107.539 108.800 0.094 0.000 2.179 68 G HA2 -0.259 3.706 3.960 0.008 0.000 0.260 68 G HA3 -0.259 3.706 3.960 0.008 0.000 0.260 68 G C -0.295 174.569 174.900 -0.059 0.000 0.977 68 G CA 0.736 45.840 45.100 0.007 0.000 0.641 68 G HN 0.881 nan 8.290 nan 0.000 0.533 69 H N 0.452 119.523 119.070 0.002 0.000 2.517 69 H HA 0.627 5.187 4.556 0.007 0.000 0.317 69 H C 0.402 175.731 175.328 0.002 0.000 1.080 69 H CA -0.219 55.831 56.048 0.003 0.000 1.301 69 H CB 1.152 30.916 29.762 0.003 0.000 1.425 69 H HN 0.140 nan 8.280 nan 0.000 0.471 70 K N 1.760 122.203 120.400 0.072 0.000 2.218 70 K HA 0.699 5.024 4.320 0.008 0.000 0.276 70 K C -0.736 175.900 176.600 0.059 0.000 1.022 70 K CA -0.258 56.058 56.287 0.048 0.000 0.946 70 K CB 1.086 33.596 32.500 0.018 0.000 1.000 70 K HN 0.751 nan 8.250 nan 0.000 0.468 71 A N 2.546 125.393 122.820 0.045 0.000 2.612 71 A HA 0.684 5.009 4.320 0.008 0.000 0.293 71 A C -1.727 175.875 177.584 0.030 0.000 1.075 71 A CA -0.770 51.291 52.037 0.039 0.000 0.680 71 A CB 0.718 19.743 19.000 0.042 0.000 1.279 71 A HN 0.474 nan 8.150 nan 0.000 0.411 72 I N 0.354 120.941 120.570 0.029 0.000 2.509 72 I HA 0.841 5.016 4.170 0.008 0.000 0.293 72 I C 0.665 176.801 176.117 0.031 0.000 1.020 72 I CA 0.180 61.498 61.300 0.029 0.000 1.088 72 I CB 2.050 40.067 38.000 0.028 0.000 1.267 72 I HN 1.233 nan 8.210 nan 0.000 0.430 73 G N 2.298 111.120 108.800 0.036 0.000 2.340 73 G HA2 0.404 4.369 3.960 0.008 0.000 0.299 73 G HA3 0.404 4.369 3.960 0.008 0.000 0.299 73 G C -1.345 173.587 174.900 0.054 0.000 1.291 73 G CA -0.688 44.436 45.100 0.040 0.000 0.841 73 G HN 0.431 nan 8.290 nan 0.000 0.500 74 T N 0.212 114.801 114.554 0.057 0.000 2.901 74 T HA 0.487 4.841 4.350 0.008 0.000 0.301 74 T C -0.145 174.602 174.700 0.078 0.000 1.012 74 T CA 0.140 62.287 62.100 0.078 0.000 1.135 74 T CB 1.184 70.093 68.868 0.068 0.000 0.936 74 T HN 0.612 nan 8.240 nan 0.000 0.539 75 V N 5.107 125.089 119.914 0.113 0.000 2.483 75 V HA 0.397 4.521 4.120 0.008 0.000 0.297 75 V C -0.129 176.056 176.094 0.152 0.000 1.027 75 V CA -0.884 61.473 62.300 0.094 0.000 0.855 75 V CB 1.567 33.419 31.823 0.048 0.000 0.995 75 V HN 0.710 nan 8.190 nan 0.000 0.424 76 L N 4.922 126.208 121.223 0.105 0.000 2.334 76 L HA 0.706 5.051 4.340 0.008 0.000 0.277 76 L C -0.567 176.353 176.870 0.085 0.000 1.075 76 L CA -0.699 54.207 54.840 0.110 0.000 0.804 76 L CB 1.638 43.738 42.059 0.068 0.000 1.174 76 L HN 0.333 nan 8.230 nan 0.000 0.438 77 V N 1.570 121.540 119.914 0.093 0.000 2.577 77 V HA 0.931 5.056 4.120 0.008 0.000 0.303 77 V C 0.237 176.330 176.094 -0.001 0.000 1.042 77 V CA -0.228 62.094 62.300 0.036 0.000 0.872 77 V CB 1.444 33.291 31.823 0.041 0.000 0.998 77 V HN 1.032 nan 8.190 nan 0.000 0.423 78 G N 5.113 113.904 108.800 -0.015 0.000 2.321 78 G HA2 0.401 4.366 3.960 0.008 0.000 0.296 78 G HA3 0.401 4.366 3.960 0.008 0.000 0.296 78 G C -3.115 171.776 174.900 -0.016 0.000 1.287 78 G CA -0.440 44.647 45.100 -0.021 0.000 0.846 78 G HN 0.384 nan 8.290 nan 0.000 0.508 79 P HA 0.176 nan 4.420 nan 0.000 0.237 79 P C 0.468 177.763 177.300 -0.009 0.000 1.723 79 P CA 0.270 63.364 63.100 -0.010 0.000 0.882 79 P CB -0.315 31.382 31.700 -0.004 0.000 1.810 80 T N 1.914 116.461 114.554 -0.011 0.000 2.919 80 T HA 0.170 4.525 4.350 0.008 0.000 0.302 80 T C -1.030 173.662 174.700 -0.014 0.000 1.031 80 T CA -1.357 60.734 62.100 -0.014 0.000 1.127 80 T CB 0.388 69.247 68.868 -0.015 0.000 0.952 80 T HN 0.063 nan 8.240 nan 0.000 0.540 81 P HA 0.144 nan 4.420 nan 0.000 0.225 81 P C 0.088 177.380 177.300 -0.013 0.000 1.156 81 P CA 0.371 63.462 63.100 -0.013 0.000 0.787 81 P CB 0.184 31.875 31.700 -0.014 0.000 0.802 82 V N -0.326 119.579 119.914 -0.015 0.000 3.012 82 V HA 0.376 4.501 4.120 0.008 0.000 0.307 82 V C -1.411 174.674 176.094 -0.014 0.000 1.166 82 V CA -1.129 61.163 62.300 -0.014 0.000 0.974 82 V CB 2.179 33.994 31.823 -0.013 0.000 1.040 82 V HN -0.221 nan 8.190 nan 0.000 0.428 83 N N 4.855 123.547 118.700 -0.013 0.000 2.468 83 N HA 0.415 5.159 4.740 0.008 0.000 0.265 83 N C -0.702 174.800 175.510 -0.012 0.000 1.199 83 N CA 0.467 53.509 53.050 -0.013 0.000 0.928 83 N CB 0.686 39.165 38.487 -0.013 0.000 1.059 83 N HN 0.612 nan 8.380 nan 0.000 0.467 84 I N 3.078 123.641 120.570 -0.012 0.000 2.465 84 I HA 0.297 4.472 4.170 0.008 0.000 0.291 84 I C -0.297 175.815 176.117 -0.009 0.000 1.014 84 I CA -0.790 60.503 61.300 -0.012 0.000 1.093 84 I CB 1.858 39.849 38.000 -0.015 0.000 1.267 84 I HN 0.154 nan 8.210 nan 0.000 0.431 85 I N 5.236 125.800 120.570 -0.009 0.000 2.304 85 I HA 0.348 4.522 4.170 0.008 0.000 0.291 85 I C 0.843 176.955 176.117 -0.008 0.000 1.018 85 I CA 0.008 61.304 61.300 -0.007 0.000 1.260 85 I CB 0.570 38.565 38.000 -0.008 0.000 1.390 85 I HN 0.600 nan 8.210 nan 0.000 0.475 86 G N 5.646 114.443 108.800 -0.004 0.000 2.522 86 G HA2 0.370 4.335 3.960 0.008 0.000 0.304 86 G HA3 0.370 4.335 3.960 0.008 0.000 0.304 86 G C 0.900 175.798 174.900 -0.003 0.000 1.210 86 G CA -0.546 44.551 45.100 -0.005 0.000 0.960 86 G HN 0.596 nan 8.290 nan 0.000 0.497 87 R N 0.143 120.641 120.500 -0.003 0.000 2.127 87 R HA -0.153 4.192 4.340 0.008 0.000 0.238 87 R C 2.395 178.696 176.300 0.002 0.000 1.134 87 R CA 1.485 57.584 56.100 -0.002 0.000 0.975 87 R CB -0.205 30.094 30.300 -0.001 0.000 0.865 87 R HN 0.739 nan 8.270 nan 0.000 0.447 88 N N 1.303 120.007 118.700 0.007 0.000 2.272 88 N HA -0.198 4.546 4.740 0.008 0.000 0.185 88 N C 1.501 177.018 175.510 0.012 0.000 1.014 88 N CA 1.467 54.524 53.050 0.012 0.000 0.870 88 N CB -0.142 38.357 38.487 0.019 0.000 0.975 88 N HN 0.313 nan 8.380 nan 0.000 0.433 89 L N -0.189 121.039 121.223 0.009 0.000 2.470 89 L HA 0.216 4.561 4.340 0.008 0.000 0.219 89 L C 2.419 179.288 176.870 -0.002 0.000 1.071 89 L CA -0.038 54.807 54.840 0.008 0.000 0.850 89 L CB -0.067 41.998 42.059 0.010 0.000 1.040 89 L HN -0.008 nan 8.230 nan 0.000 0.475 90 L N 0.115 121.333 121.223 -0.009 0.000 2.083 90 L HA -0.196 4.149 4.340 0.008 0.000 0.209 90 L C 2.819 179.676 176.870 -0.022 0.000 1.083 90 L CA 1.960 56.787 54.840 -0.022 0.000 0.752 90 L CB -0.968 41.078 42.059 -0.021 0.000 0.899 90 L HN 0.450 nan 8.230 nan 0.000 0.433 91 T N -3.587 110.962 114.554 -0.010 0.000 2.788 91 T HA -0.200 4.154 4.350 0.008 0.000 0.268 91 T C 1.818 176.517 174.700 -0.003 0.000 1.044 91 T CA 0.783 62.879 62.100 -0.006 0.000 1.139 91 T CB -0.234 68.635 68.868 0.001 0.000 0.867 91 T HN 0.247 nan 8.240 nan 0.000 0.454 92 Q N 1.358 121.160 119.800 0.003 0.000 2.291 92 Q HA 0.090 4.435 4.340 0.008 0.000 0.205 92 Q C 2.409 178.421 176.000 0.019 0.000 0.970 92 Q CA 1.106 56.918 55.803 0.015 0.000 0.876 92 Q CB -0.494 28.258 28.738 0.022 0.000 0.935 92 Q HN 0.905 nan 8.270 nan 0.000 0.455 93 I N -4.317 116.246 120.570 -0.012 0.000 3.793 93 I HA 0.355 4.530 4.170 0.008 0.000 0.315 93 I C 0.802 176.867 176.117 -0.087 0.000 1.275 93 I CA 0.553 61.821 61.300 -0.052 0.000 1.214 93 I CB -0.067 37.833 38.000 -0.167 0.000 1.018 93 I HN 0.099 nan 8.210 nan 0.000 0.439 94 G N 1.801 110.575 108.800 -0.044 0.000 2.182 94 G HA2 -0.289 3.676 3.960 0.008 0.000 0.248 94 G HA3 -0.289 3.676 3.960 0.008 0.000 0.248 94 G C 0.127 174.995 174.900 -0.052 0.000 1.042 94 G CA 0.056 45.136 45.100 -0.033 0.000 0.775 94 G HN 0.612 nan 8.290 nan 0.000 0.501 95 C N 1.901 121.164 119.300 -0.060 0.000 2.514 95 C HA 0.865 5.329 4.460 0.008 0.000 0.392 95 C C 1.099 176.071 174.990 -0.029 0.000 1.294 95 C CA 0.772 59.756 59.018 -0.057 0.000 1.957 95 C CB -0.151 27.551 27.740 -0.064 0.000 2.541 95 C HN 1.180 nan 8.230 nan 0.000 0.569 96 T N 4.505 119.046 114.554 -0.021 0.000 2.906 96 T HA 0.580 4.935 4.350 0.008 0.000 0.295 96 T C -0.852 173.853 174.700 0.008 0.000 1.075 96 T CA -0.802 61.295 62.100 -0.005 0.000 1.005 96 T CB 1.007 69.873 68.868 -0.004 0.000 1.136 96 T HN 0.644 nan 8.240 nan 0.000 0.498 97 L N 1.942 123.183 121.223 0.030 0.000 2.292 97 L HA 0.561 4.905 4.340 0.008 0.000 0.284 97 L C -0.435 176.497 176.870 0.104 0.000 1.065 97 L CA -0.677 54.203 54.840 0.067 0.000 0.806 97 L CB 0.957 43.068 42.059 0.088 0.000 1.175 97 L HN 0.764 nan 8.230 nan 0.000 0.431 98 N N 3.329 122.109 118.700 0.134 0.000 2.336 98 N HA 0.716 5.461 4.740 0.008 0.000 0.290 98 N C -1.244 174.413 175.510 0.246 0.000 1.058 98 N CA -0.494 52.626 53.050 0.117 0.000 0.865 98 N CB 2.082 40.590 38.487 0.035 0.000 1.581 98 N HN 0.383 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.531 4.527 0.007 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574