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 3b80_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFVKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.310 177.300 0.017 0.000 1.155 1 P CA 0.000 63.120 63.100 0.034 0.000 0.800 1 P CB 0.000 31.722 31.700 0.036 0.000 0.726 2 Q N 0.994 120.806 119.800 0.020 0.000 2.314 2 Q HA 0.634 4.973 4.340 -0.001 0.000 0.259 2 Q C -1.046 174.966 176.000 0.020 0.000 0.951 2 Q CA -0.607 55.206 55.803 0.016 0.000 0.909 2 Q CB 0.744 29.494 28.738 0.019 0.000 1.236 2 Q HN 0.389 nan 8.270 nan 0.000 0.444 3 I N 4.171 124.747 120.570 0.010 0.000 2.355 3 I HA 0.255 4.424 4.170 -0.001 0.000 0.288 3 I C 0.536 176.651 176.117 -0.002 0.000 0.999 3 I CA -0.723 60.585 61.300 0.013 0.000 1.163 3 I CB 1.720 39.723 38.000 0.006 0.000 1.316 3 I HN 0.687 nan 8.210 nan 0.000 0.454 4 T N 3.576 118.139 114.554 0.015 0.000 2.816 4 T HA 0.453 4.802 4.350 -0.001 0.000 0.282 4 T C 0.443 175.102 174.700 -0.069 0.000 0.993 4 T CA -0.535 61.537 62.100 -0.047 0.000 0.994 4 T CB 1.255 70.135 68.868 0.021 0.000 1.025 4 T HN 0.493 nan 8.240 nan 0.000 0.529 5 L N -0.167 120.925 121.223 -0.218 0.000 3.066 5 L HA 0.326 4.666 4.340 -0.001 0.000 0.265 5 L C 1.184 177.987 176.870 -0.112 0.000 1.232 5 L CA -0.583 54.166 54.840 -0.152 0.000 1.031 5 L CB -0.186 41.763 42.059 -0.183 0.000 1.379 5 L HN 0.779 nan 8.230 nan 0.000 0.563 6 W N 0.728 122.022 121.300 -0.011 0.000 2.350 6 W HA -0.111 4.548 4.660 -0.002 0.000 0.289 6 W C 1.266 177.778 176.519 -0.011 0.000 1.215 6 W CA 0.481 57.820 57.345 -0.011 0.000 1.236 6 W CB 0.223 29.678 29.460 -0.007 0.000 1.130 6 W HN -0.058 nan 8.180 nan 0.000 0.541 7 K N 0.104 120.630 120.400 0.210 0.000 2.352 7 K HA 0.347 4.666 4.320 -0.001 0.000 0.240 7 K C -0.200 176.436 176.600 0.060 0.000 1.017 7 K CA -1.188 55.168 56.287 0.114 0.000 0.851 7 K CB 0.833 33.393 32.500 0.099 0.000 1.261 7 K HN -0.183 nan 8.250 nan 0.000 0.451 8 R N 2.148 122.671 120.500 0.038 0.000 2.538 8 R HA 0.026 4.365 4.340 -0.001 0.000 0.282 8 R C -1.831 174.479 176.300 0.017 0.000 1.009 8 R CA -0.931 55.179 56.100 0.018 0.000 1.063 8 R CB -0.200 30.107 30.300 0.012 0.000 0.945 8 R HN 0.240 nan 8.270 nan 0.000 0.414 9 P HA 0.069 nan 4.420 nan 0.000 0.244 9 P C -0.683 176.620 177.300 0.004 0.000 1.769 9 P CA 0.163 63.267 63.100 0.006 0.000 1.102 9 P CB 0.136 31.832 31.700 -0.006 0.000 1.937 10 L N 3.304 124.532 121.223 0.009 0.000 2.326 10 L HA 0.487 4.826 4.340 -0.001 0.000 0.278 10 L C 0.894 177.770 176.870 0.010 0.000 1.092 10 L CA -0.783 54.061 54.840 0.008 0.000 0.810 10 L CB 1.461 43.526 42.059 0.009 0.000 1.153 10 L HN 0.131 nan 8.230 nan 0.000 0.439 11 V N -0.766 119.153 119.914 0.008 0.000 3.102 11 V HA 0.592 4.711 4.120 -0.001 0.000 0.312 11 V C -0.097 176.004 176.094 0.011 0.000 1.135 11 V CA -0.700 61.608 62.300 0.012 0.000 1.022 11 V CB 1.876 33.707 31.823 0.014 0.000 1.056 11 V HN 0.636 nan 8.190 nan 0.000 0.436 12 T N 4.293 118.856 114.554 0.014 0.000 2.832 12 T HA 0.654 5.003 4.350 -0.001 0.000 0.296 12 T C 0.037 174.746 174.700 0.014 0.000 0.968 12 T CA 0.137 62.244 62.100 0.012 0.000 1.107 12 T CB 0.368 69.243 68.868 0.012 0.000 0.916 12 T HN 0.935 nan 8.240 nan 0.000 0.517 13 I N -0.283 120.292 120.570 0.008 0.000 2.846 13 I HA 0.752 4.922 4.170 -0.001 0.000 0.307 13 I C -0.637 175.481 176.117 0.002 0.000 1.053 13 I CA -1.275 60.030 61.300 0.008 0.000 1.050 13 I CB 2.223 40.226 38.000 0.004 0.000 1.239 13 I HN 0.346 nan 8.210 nan 0.000 0.439 14 K N 4.875 125.276 120.400 0.002 0.000 2.413 14 K HA 0.686 5.005 4.320 -0.001 0.000 0.257 14 K C -1.857 174.737 176.600 -0.009 0.000 0.946 14 K CA -0.687 55.597 56.287 -0.004 0.000 0.823 14 K CB 2.139 34.637 32.500 -0.002 0.000 1.109 14 K HN 0.824 nan 8.250 nan 0.000 0.427 15 I N 2.504 123.063 120.570 -0.019 0.000 2.644 15 I HA 0.297 4.467 4.170 -0.001 0.000 0.291 15 I C 0.334 176.426 176.117 -0.042 0.000 1.180 15 I CA 0.073 61.355 61.300 -0.030 0.000 1.040 15 I CB 1.796 39.773 38.000 -0.038 0.000 1.255 15 I HN 0.880 nan 8.210 nan 0.000 0.422 16 G N 4.599 113.371 108.800 -0.047 0.000 2.258 16 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.274 16 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.274 16 G C 1.052 175.931 174.900 -0.035 0.000 1.021 16 G CA 0.584 45.653 45.100 -0.052 0.000 0.798 16 G HN 2.106 nan 8.290 nan 0.000 0.507 17 G N -2.126 106.659 108.800 -0.025 0.000 2.162 17 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.260 17 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.260 17 G C 0.158 175.047 174.900 -0.018 0.000 0.976 17 G CA 1.085 46.174 45.100 -0.018 0.000 0.655 17 G HN 1.240 nan 8.290 nan 0.000 0.533 18 Q N -0.498 119.289 119.800 -0.022 0.000 2.312 18 Q HA 0.692 5.031 4.340 -0.001 0.000 0.263 18 Q C 0.021 176.011 176.000 -0.016 0.000 0.995 18 Q CA -0.813 54.978 55.803 -0.020 0.000 0.853 18 Q CB 1.990 30.713 28.738 -0.026 0.000 1.300 18 Q HN 0.328 nan 8.270 nan 0.000 0.448 19 L N 2.586 123.802 121.223 -0.012 0.000 2.305 19 L HA 0.435 4.775 4.340 -0.001 0.000 0.281 19 L C 0.015 176.880 176.870 -0.010 0.000 1.085 19 L CA 0.002 54.837 54.840 -0.009 0.000 0.813 19 L CB 0.396 42.452 42.059 -0.005 0.000 1.157 19 L HN 0.414 nan 8.230 nan 0.000 0.436 20 K N 2.230 122.625 120.400 -0.009 0.000 2.480 20 K HA 0.403 4.722 4.320 -0.001 0.000 0.258 20 K C -1.173 175.424 176.600 -0.005 0.000 0.990 20 K CA -0.918 55.363 56.287 -0.009 0.000 0.857 20 K CB 2.788 35.280 32.500 -0.015 0.000 1.384 20 K HN 0.491 nan 8.250 nan 0.000 0.446 21 E N 0.930 121.127 120.200 -0.005 0.000 2.216 21 E HA 0.567 4.916 4.350 -0.001 0.000 0.279 21 E C -1.560 175.038 176.600 -0.004 0.000 0.997 21 E CA -0.581 55.818 56.400 -0.002 0.000 0.817 21 E CB 1.439 31.139 29.700 -0.001 0.000 1.096 21 E HN 0.631 nan 8.360 nan 0.000 0.393 22 A N 3.844 126.663 122.820 -0.002 0.000 2.556 22 A HA 0.495 4.814 4.320 -0.001 0.000 0.294 22 A C -1.747 175.835 177.584 -0.003 0.000 1.091 22 A CA -0.803 51.231 52.037 -0.004 0.000 0.704 22 A CB 1.392 20.389 19.000 -0.005 0.000 1.300 22 A HN 0.581 nan 8.150 nan 0.000 0.406 23 L N 1.516 122.735 121.223 -0.006 0.000 2.276 23 L HA 0.543 4.882 4.340 -0.001 0.000 0.286 23 L C -0.726 176.138 176.870 -0.010 0.000 1.061 23 L CA -0.221 54.614 54.840 -0.007 0.000 0.807 23 L CB 0.625 42.678 42.059 -0.009 0.000 1.177 23 L HN 0.575 nan 8.230 nan 0.000 0.429 24 L N 5.168 126.385 121.223 -0.011 0.000 2.385 24 L HA 0.265 4.605 4.340 -0.001 0.000 0.281 24 L C -0.391 176.469 176.870 -0.017 0.000 1.106 24 L CA 0.017 54.848 54.840 -0.015 0.000 0.856 24 L CB 0.212 42.261 42.059 -0.017 0.000 1.186 24 L HN 0.596 nan 8.230 nan 0.000 0.453 25 D N 2.076 122.466 120.400 -0.017 0.000 2.446 25 D HA 0.099 4.738 4.640 -0.001 0.000 0.251 25 D C 1.189 177.479 176.300 -0.018 0.000 1.137 25 D CA -0.386 53.602 54.000 -0.019 0.000 0.890 25 D CB 1.430 42.219 40.800 -0.019 0.000 1.071 25 D HN 0.575 nan 8.370 nan 0.000 0.528 26 T N -0.284 114.259 114.554 -0.019 0.000 3.007 26 T HA 0.002 4.351 4.350 -0.001 0.000 0.270 26 T C 1.725 176.416 174.700 -0.014 0.000 1.107 26 T CA 0.769 62.861 62.100 -0.014 0.000 1.118 26 T CB 0.047 68.908 68.868 -0.011 0.000 0.889 26 T HN 0.295 nan 8.240 nan 0.000 0.506 27 G N 0.707 109.495 108.800 -0.020 0.000 2.813 27 G HA2 0.472 4.431 3.960 -0.001 0.000 0.209 27 G HA3 0.472 4.431 3.960 -0.001 0.000 0.209 27 G C 0.480 175.367 174.900 -0.021 0.000 1.150 27 G CA 0.048 45.135 45.100 -0.022 0.000 0.785 27 G HN 0.821 nan 8.290 nan 0.000 0.535 28 A N 0.485 123.294 122.820 -0.018 0.000 2.276 28 A HA 0.524 4.844 4.320 -0.001 0.000 0.316 28 A C 0.680 178.259 177.584 -0.008 0.000 1.229 28 A CA -0.481 51.546 52.037 -0.017 0.000 0.851 28 A CB 0.817 19.806 19.000 -0.017 0.000 1.165 28 A HN 0.047 nan 8.150 nan 0.000 0.513 29 D N 0.932 121.329 120.400 -0.005 0.000 2.178 29 D HA -0.043 4.596 4.640 -0.001 0.000 0.202 29 D C -0.059 176.246 176.300 0.008 0.000 0.974 29 D CA 1.500 55.502 54.000 0.004 0.000 0.841 29 D CB 0.251 41.057 40.800 0.009 0.000 0.953 29 D HN 0.618 nan 8.370 nan 0.000 0.478 30 D N -0.476 119.929 120.400 0.008 0.000 2.419 30 D HA 0.252 4.891 4.640 -0.001 0.000 0.234 30 D C -0.330 175.976 176.300 0.010 0.000 1.014 30 D CA -0.327 53.682 54.000 0.015 0.000 0.919 30 D CB 1.714 42.528 40.800 0.023 0.000 1.366 30 D HN -0.272 nan 8.370 nan 0.000 0.490 31 T N 0.615 115.179 114.554 0.017 0.000 2.767 31 T HA 0.453 4.802 4.350 -0.001 0.000 0.288 31 T C -0.142 174.568 174.700 0.017 0.000 0.963 31 T CA -0.462 61.646 62.100 0.013 0.000 1.019 31 T CB 0.866 69.743 68.868 0.016 0.000 0.923 31 T HN 0.056 nan 8.240 nan 0.000 0.468 32 V N 5.372 125.290 119.914 0.007 0.000 2.525 32 V HA 0.515 4.634 4.120 -0.001 0.000 0.299 32 V C -0.684 175.407 176.094 -0.004 0.000 1.034 32 V CA -0.958 61.345 62.300 0.005 0.000 0.863 32 V CB 1.617 33.440 31.823 -0.001 0.000 0.999 32 V HN 0.705 nan 8.190 nan 0.000 0.423 33 I N 3.265 123.830 120.570 -0.007 0.000 2.603 33 I HA 0.439 4.608 4.170 -0.001 0.000 0.300 33 I C 0.631 176.733 176.117 -0.025 0.000 1.017 33 I CA -0.749 60.539 61.300 -0.020 0.000 1.098 33 I CB 2.124 40.105 38.000 -0.032 0.000 1.279 33 I HN 0.895 nan 8.210 nan 0.000 0.437 34 E N 4.432 124.615 120.200 -0.027 0.000 2.438 34 E HA 0.017 4.366 4.350 -0.001 0.000 0.261 34 E C -0.574 176.003 176.600 -0.040 0.000 1.103 34 E CA -0.473 55.909 56.400 -0.029 0.000 0.959 34 E CB 0.592 30.276 29.700 -0.026 0.000 0.958 34 E HN 0.332 nan 8.360 nan 0.000 0.447 35 E N 1.795 121.971 120.200 -0.039 0.000 2.558 35 E HA -0.015 4.334 4.350 -0.001 0.000 0.255 35 E C 0.148 176.714 176.600 -0.056 0.000 0.968 35 E CA 0.853 57.223 56.400 -0.050 0.000 0.939 35 E CB 0.130 29.803 29.700 -0.044 0.000 0.921 35 E HN 0.492 nan 8.360 nan 0.000 0.477 36 M N -0.967 118.588 119.600 -0.076 0.000 2.732 36 M HA 0.373 4.852 4.480 -0.001 0.000 0.272 36 M C -0.954 175.276 176.300 -0.116 0.000 1.203 36 M CA -0.958 54.291 55.300 -0.085 0.000 0.841 36 M CB 1.700 34.245 32.600 -0.091 0.000 1.685 36 M HN 0.090 nan 8.290 nan 0.000 0.492 37 S N 1.797 117.437 115.700 -0.100 0.000 2.586 37 S HA 0.829 5.298 4.470 -0.001 0.000 0.274 37 S C -0.521 173.957 174.600 -0.203 0.000 1.281 37 S CA -0.752 57.381 58.200 -0.111 0.000 1.035 37 S CB 0.938 64.114 63.200 -0.041 0.000 0.962 37 S HN 0.599 nan 8.310 nan 0.000 0.512 38 L N 2.164 123.190 121.223 -0.328 0.000 2.371 38 L HA 0.598 4.937 4.340 -0.001 0.000 0.262 38 L C -2.277 174.519 176.870 -0.125 0.000 1.006 38 L CA -2.306 52.289 54.840 -0.409 0.000 0.818 38 L CB 2.250 43.750 42.059 -0.932 0.000 1.354 38 L HN 0.488 nan 8.230 nan 0.000 0.415 39 P HA 0.397 nan 4.420 nan 0.000 0.277 39 P C 0.044 177.473 177.300 0.215 0.000 1.240 39 P CA 0.278 63.435 63.100 0.095 0.000 0.798 39 P CB 1.472 33.203 31.700 0.051 0.000 0.979 40 G N 1.646 110.578 108.800 0.220 0.000 2.568 40 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.222 40 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.222 40 G C -0.596 174.453 174.900 0.248 0.000 1.321 40 G CA -0.763 44.460 45.100 0.205 0.000 0.893 40 G HN 0.739 nan 8.290 nan 0.000 0.569 41 R N 0.042 120.620 120.500 0.131 0.000 2.560 41 R HA 0.552 4.891 4.340 -0.001 0.000 0.270 41 R C 0.229 176.515 176.300 -0.022 0.000 1.074 41 R CA 0.335 56.435 56.100 -0.000 0.000 1.140 41 R CB 1.072 31.329 30.300 -0.071 0.000 1.073 41 R HN 0.847 nan 8.270 nan 0.000 0.527 42 W N 0.414 121.549 121.300 -0.275 0.000 3.062 42 W HA 0.533 5.193 4.660 0.000 0.000 0.336 42 W C -1.385 174.979 176.519 -0.259 0.000 1.224 42 W CA -1.091 55.970 57.345 -0.472 0.000 1.159 42 W CB 0.947 29.791 29.460 -1.026 0.000 1.454 42 W HN 0.518 nan 8.180 nan 0.000 0.569 43 K N 1.169 121.639 120.400 0.118 0.000 2.477 43 K HA 0.633 4.953 4.320 -0.001 0.000 0.255 43 K C -2.925 173.870 176.600 0.325 0.000 0.952 43 K CA -1.890 54.436 56.287 0.065 0.000 0.826 43 K CB 2.613 35.092 32.500 -0.036 0.000 1.331 43 K HN 0.007 nan 8.250 nan 0.000 0.437 44 P HA 0.170 nan 4.420 nan 0.000 0.275 44 P C -1.336 176.041 177.300 0.129 0.000 1.228 44 P CA -0.299 62.951 63.100 0.250 0.000 0.786 44 P CB 1.034 32.866 31.700 0.220 0.000 0.927 45 K N 2.005 122.471 120.400 0.110 0.000 2.527 45 K HA 0.514 4.833 4.320 -0.001 0.000 0.260 45 K C -0.955 175.703 176.600 0.097 0.000 0.937 45 K CA -0.733 55.608 56.287 0.090 0.000 0.826 45 K CB 1.773 34.324 32.500 0.086 0.000 1.359 45 K HN 0.417 nan 8.250 nan 0.000 0.434 46 M N 5.466 125.134 119.600 0.114 0.000 2.268 46 M HA 0.449 4.928 4.480 -0.001 0.000 0.344 46 M C -0.259 176.204 176.300 0.272 0.000 1.106 46 M CA -0.932 54.480 55.300 0.186 0.000 1.010 46 M CB 1.171 33.855 32.600 0.140 0.000 1.649 46 M HN 0.530 nan 8.290 nan 0.000 0.443 47 I N -0.663 120.056 120.570 0.249 0.000 2.785 47 I HA 1.062 5.232 4.170 -0.001 0.000 0.302 47 I C -0.378 175.632 176.117 -0.179 0.000 1.069 47 I CA -0.719 60.650 61.300 0.114 0.000 1.045 47 I CB 2.356 40.370 38.000 0.023 0.000 1.236 47 I HN 0.675 nan 8.210 nan 0.000 0.429 48 G N 1.513 109.946 108.800 -0.612 0.000 2.733 48 G HA2 0.858 4.818 3.960 -0.001 0.000 0.288 48 G HA3 0.858 4.818 3.960 -0.001 0.000 0.288 48 G C -0.984 173.545 174.900 -0.618 0.000 1.373 48 G CA -0.543 43.800 45.100 -1.261 0.000 0.895 48 G HN 1.166 nan 8.290 nan 0.000 0.479 49 G N -1.367 107.127 108.800 -0.510 0.000 2.494 49 G HA2 0.454 4.413 3.960 -0.001 0.000 0.308 49 G HA3 0.454 4.413 3.960 -0.001 0.000 0.308 49 G C -0.886 173.905 174.900 -0.182 0.000 1.263 49 G CA -0.922 44.022 45.100 -0.260 0.000 0.840 49 G HN 0.741 nan 8.290 nan 0.000 0.479 50 I N 1.615 122.120 120.570 -0.109 0.000 2.775 50 I HA 0.278 4.447 4.170 -0.001 0.000 0.290 50 I C 1.651 177.728 176.117 -0.066 0.000 1.203 50 I CA 2.066 63.325 61.300 -0.068 0.000 1.433 50 I CB 0.596 38.567 38.000 -0.047 0.000 1.354 50 I HN 1.423 nan 8.210 nan 0.000 0.579 51 G N 3.487 112.263 108.800 -0.040 0.000 2.217 51 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.246 51 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.246 51 G C 0.513 175.407 174.900 -0.010 0.000 0.990 51 G CA -0.143 44.943 45.100 -0.022 0.000 0.627 51 G HN 1.641 nan 8.290 nan 0.000 0.522 52 G N -1.497 107.280 108.800 -0.037 0.000 2.362 52 G HA2 0.403 4.362 3.960 -0.001 0.000 0.517 52 G HA3 0.403 4.362 3.960 -0.001 0.000 0.517 52 G C -0.618 174.234 174.900 -0.080 0.000 1.256 52 G CA -0.175 44.951 45.100 0.043 0.000 1.027 52 G HN 1.103 nan 8.290 nan 0.000 0.491 53 F N -0.001 119.951 119.950 0.003 0.000 2.470 53 F HA 0.764 5.290 4.527 -0.001 0.000 0.329 53 F C 0.885 176.687 175.800 0.004 0.000 1.072 53 F CA -0.052 57.951 58.000 0.004 0.000 0.989 53 F CB 2.238 41.242 39.000 0.006 0.000 1.193 53 F HN 0.779 nan 8.300 nan 0.000 0.481 54 V N -0.352 119.662 119.914 0.167 0.000 2.925 54 V HA 0.582 4.701 4.120 -0.001 0.000 0.311 54 V C -1.023 175.135 176.094 0.107 0.000 1.104 54 V CA -1.264 61.096 62.300 0.101 0.000 0.954 54 V CB 1.740 33.586 31.823 0.038 0.000 1.022 54 V HN 0.741 nan 8.190 nan 0.000 0.427 55 K N 2.190 122.634 120.400 0.074 0.000 2.205 55 K HA 0.748 5.068 4.320 -0.001 0.000 0.279 55 K C -0.528 176.090 176.600 0.031 0.000 1.027 55 K CA -0.314 56.011 56.287 0.062 0.000 0.932 55 K CB 1.546 34.077 32.500 0.051 0.000 1.032 55 K HN 1.184 nan 8.250 nan 0.000 0.466 56 V N 0.620 120.553 119.914 0.032 0.000 3.160 56 V HA 0.624 4.743 4.120 -0.001 0.000 0.310 56 V C -1.082 175.003 176.094 -0.014 0.000 1.181 56 V CA -1.262 61.040 62.300 0.003 0.000 1.047 56 V CB 1.841 33.679 31.823 0.025 0.000 1.068 56 V HN 0.775 nan 8.190 nan 0.000 0.441 57 R N 1.445 121.898 120.500 -0.079 0.000 2.346 57 R HA 0.505 4.844 4.340 -0.001 0.000 0.311 57 R C -0.708 175.602 176.300 0.016 0.000 0.983 57 R CA -0.480 55.534 56.100 -0.143 0.000 0.880 57 R CB 1.840 31.800 30.300 -0.568 0.000 1.100 57 R HN 0.884 nan 8.270 nan 0.000 0.453 58 Q N 3.410 123.239 119.800 0.048 0.000 2.331 58 Q HA 0.206 4.545 4.340 -0.001 0.000 0.257 58 Q C -1.455 174.552 176.000 0.011 0.000 0.957 58 Q CA -0.456 55.394 55.803 0.080 0.000 0.923 58 Q CB 0.717 29.506 28.738 0.085 0.000 1.212 58 Q HN 0.513 nan 8.270 nan 0.000 0.443 59 Y N 2.378 122.750 120.300 0.120 0.000 2.341 59 Y HA 0.315 4.864 4.550 -0.001 0.000 0.337 59 Y C -0.067 175.880 175.900 0.078 0.000 1.014 59 Y CA -0.732 57.439 58.100 0.118 0.000 1.111 59 Y CB 1.397 39.912 38.460 0.091 0.000 1.194 59 Y HN 0.569 nan 8.280 nan 0.000 0.462 60 D N 1.877 122.395 120.400 0.197 0.000 2.326 60 D HA 0.200 4.839 4.640 -0.001 0.000 0.251 60 D C -0.399 175.971 176.300 0.117 0.000 1.023 60 D CA -0.434 53.642 54.000 0.127 0.000 0.966 60 D CB 1.206 42.055 40.800 0.081 0.000 1.156 60 D HN 0.573 nan 8.370 nan 0.000 0.494 61 Q N -0.203 119.646 119.800 0.082 0.000 2.452 61 Q HA -0.163 4.177 4.340 -0.001 0.000 0.318 61 Q C -0.620 175.418 176.000 0.064 0.000 1.386 61 Q CA 0.357 56.198 55.803 0.063 0.000 0.872 61 Q CB -0.837 27.933 28.738 0.055 0.000 1.151 61 Q HN 0.340 nan 8.270 nan 0.000 0.417 62 I N 1.124 121.732 120.570 0.063 0.000 2.353 62 I HA 0.368 4.538 4.170 -0.001 0.000 0.293 62 I C 0.823 176.955 176.117 0.025 0.000 0.992 62 I CA -0.599 60.725 61.300 0.041 0.000 1.268 62 I CB 1.211 39.232 38.000 0.035 0.000 1.387 62 I HN 0.174 nan 8.210 nan 0.000 0.478 63 I N 6.705 127.284 120.570 0.015 0.000 2.396 63 I HA 0.409 4.579 4.170 -0.001 0.000 0.292 63 I C -0.022 176.099 176.117 0.007 0.000 0.999 63 I CA -0.295 61.013 61.300 0.014 0.000 1.310 63 I CB 1.165 39.172 38.000 0.013 0.000 1.404 63 I HN 0.308 nan 8.210 nan 0.000 0.496 64 I N 4.968 125.545 120.570 0.012 0.000 2.619 64 I HA 0.289 4.458 4.170 -0.001 0.000 0.292 64 I C -0.394 175.735 176.117 0.020 0.000 1.100 64 I CA -0.667 60.639 61.300 0.010 0.000 1.043 64 I CB 2.344 40.348 38.000 0.007 0.000 1.239 64 I HN 0.582 nan 8.210 nan 0.000 0.420 65 E N 6.466 126.677 120.200 0.018 0.000 2.146 65 E HA 0.492 4.841 4.350 -0.001 0.000 0.282 65 E C -1.292 175.332 176.600 0.039 0.000 0.989 65 E CA -0.517 55.901 56.400 0.030 0.000 0.799 65 E CB 1.121 30.832 29.700 0.018 0.000 1.088 65 E HN 0.439 nan 8.360 nan 0.000 0.397 66 I N 3.917 124.527 120.570 0.066 0.000 2.390 66 I HA 0.271 4.441 4.170 -0.001 0.000 0.283 66 I C 0.397 176.578 176.117 0.107 0.000 1.016 66 I CA -0.419 60.917 61.300 0.061 0.000 1.151 66 I CB 1.587 39.609 38.000 0.037 0.000 1.293 66 I HN 0.747 nan 8.210 nan 0.000 0.458 67 A N 4.854 127.723 122.820 0.082 0.000 2.704 67 A HA -0.097 4.223 4.320 -0.001 0.000 0.299 67 A C 1.498 179.176 177.584 0.156 0.000 1.507 67 A CA 1.058 53.155 52.037 0.099 0.000 0.776 67 A CB -1.785 17.269 19.000 0.090 0.000 1.027 67 A HN 1.778 nan 8.150 nan 0.000 0.475 68 G N -2.344 106.512 108.800 0.093 0.000 2.195 68 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.246 68 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.246 68 G C -0.091 174.764 174.900 -0.074 0.000 0.984 68 G CA 0.484 45.589 45.100 0.009 0.000 0.633 68 G HN 1.525 nan 8.290 nan 0.000 0.525 69 H N 0.889 119.961 119.070 0.002 0.000 2.504 69 H HA 0.379 4.934 4.556 -0.001 0.000 0.322 69 H C 0.053 175.383 175.328 0.002 0.000 1.055 69 H CA -0.500 55.549 56.048 0.003 0.000 1.231 69 H CB 1.251 31.015 29.762 0.003 0.000 1.417 69 H HN 0.113 nan 8.280 nan 0.000 0.472 70 K N 1.799 122.249 120.400 0.083 0.000 2.185 70 K HA 0.599 4.918 4.320 -0.001 0.000 0.271 70 K C -0.523 176.114 176.600 0.061 0.000 1.013 70 K CA -0.402 55.918 56.287 0.055 0.000 0.943 70 K CB 1.320 33.836 32.500 0.026 0.000 0.998 70 K HN 0.696 nan 8.250 nan 0.000 0.468 71 A N 3.061 125.908 122.820 0.044 0.000 2.587 71 A HA 0.669 4.989 4.320 -0.001 0.000 0.293 71 A C -1.622 175.979 177.584 0.029 0.000 1.087 71 A CA -0.762 51.297 52.037 0.037 0.000 0.692 71 A CB 1.238 20.259 19.000 0.035 0.000 1.291 71 A HN 0.742 nan 8.150 nan 0.000 0.407 72 I N 0.188 120.774 120.570 0.027 0.000 2.647 72 I HA 0.784 4.953 4.170 -0.001 0.000 0.295 72 I C 0.079 176.214 176.117 0.030 0.000 1.078 72 I CA 0.163 61.479 61.300 0.028 0.000 1.048 72 I CB 2.206 40.222 38.000 0.027 0.000 1.239 72 I HN 1.291 nan 8.210 nan 0.000 0.421 73 G N 3.434 112.255 108.800 0.035 0.000 2.340 73 G HA2 0.218 4.178 3.960 -0.001 0.000 0.299 73 G HA3 0.218 4.178 3.960 -0.001 0.000 0.299 73 G C -1.363 173.568 174.900 0.053 0.000 1.291 73 G CA -0.592 44.531 45.100 0.039 0.000 0.841 73 G HN 0.465 nan 8.290 nan 0.000 0.500 74 T N 0.314 114.903 114.554 0.058 0.000 2.851 74 T HA 0.503 4.852 4.350 -0.001 0.000 0.298 74 T C -0.114 174.632 174.700 0.077 0.000 0.977 74 T CA 0.090 62.237 62.100 0.078 0.000 1.126 74 T CB 1.192 70.102 68.868 0.070 0.000 0.916 74 T HN 0.618 nan 8.240 nan 0.000 0.529 75 V N 5.109 125.088 119.914 0.108 0.000 2.588 75 V HA 0.430 4.549 4.120 -0.001 0.000 0.304 75 V C -0.185 175.999 176.094 0.150 0.000 1.042 75 V CA -0.919 61.437 62.300 0.094 0.000 0.877 75 V CB 1.696 33.550 31.823 0.052 0.000 0.996 75 V HN 0.711 nan 8.190 nan 0.000 0.425 76 L N 4.890 126.174 121.223 0.102 0.000 2.307 76 L HA 0.696 5.035 4.340 -0.001 0.000 0.282 76 L C -0.629 176.291 176.870 0.082 0.000 1.051 76 L CA -0.755 54.150 54.840 0.108 0.000 0.804 76 L CB 1.718 43.817 42.059 0.066 0.000 1.197 76 L HN 0.338 nan 8.230 nan 0.000 0.431 77 V N 1.798 121.769 119.914 0.095 0.000 2.540 77 V HA 0.946 5.065 4.120 -0.001 0.000 0.302 77 V C 0.332 176.422 176.094 -0.007 0.000 1.035 77 V CA -0.270 62.050 62.300 0.034 0.000 0.873 77 V CB 1.371 33.219 31.823 0.041 0.000 0.992 77 V HN 1.025 nan 8.190 nan 0.000 0.428 78 G N 4.815 113.603 108.800 -0.020 0.000 2.340 78 G HA2 0.454 4.414 3.960 -0.001 0.000 0.299 78 G HA3 0.454 4.414 3.960 -0.001 0.000 0.299 78 G C -3.243 171.644 174.900 -0.022 0.000 1.291 78 G CA -0.576 44.508 45.100 -0.027 0.000 0.841 78 G HN 0.411 nan 8.290 nan 0.000 0.500 79 P HA 0.227 nan 4.420 nan 0.000 0.237 79 P C -0.049 177.242 177.300 -0.015 0.000 1.788 79 P CA 0.342 63.432 63.100 -0.016 0.000 1.061 79 P CB 0.185 31.878 31.700 -0.011 0.000 1.967 80 T N 2.285 116.829 114.554 -0.017 0.000 2.907 80 T HA 0.405 4.754 4.350 -0.001 0.000 0.284 80 T C -1.281 173.408 174.700 -0.017 0.000 1.004 80 T CA -2.138 59.952 62.100 -0.018 0.000 1.063 80 T CB 0.968 69.825 68.868 -0.018 0.000 0.992 80 T HN 0.063 nan 8.240 nan 0.000 0.483 81 P HA 0.180 nan 4.420 nan 0.000 0.236 81 P C 0.017 177.308 177.300 -0.014 0.000 1.177 81 P CA 0.251 63.342 63.100 -0.015 0.000 0.773 81 P CB 0.260 31.951 31.700 -0.015 0.000 0.878 82 V N 0.355 120.260 119.914 -0.015 0.000 2.851 82 V HA 0.374 4.493 4.120 -0.001 0.000 0.307 82 V C -1.355 174.730 176.094 -0.014 0.000 1.129 82 V CA -1.091 61.201 62.300 -0.014 0.000 0.932 82 V CB 2.064 33.879 31.823 -0.013 0.000 1.024 82 V HN -0.154 nan 8.190 nan 0.000 0.426 83 N N 5.694 124.386 118.700 -0.013 0.000 2.483 83 N HA 0.409 5.148 4.740 -0.001 0.000 0.264 83 N C -0.692 174.811 175.510 -0.012 0.000 1.197 83 N CA 0.389 53.431 53.050 -0.013 0.000 0.927 83 N CB 1.111 39.590 38.487 -0.014 0.000 1.065 83 N HN 0.636 nan 8.380 nan 0.000 0.461 84 I N 2.980 123.543 120.570 -0.011 0.000 2.436 84 I HA 0.269 4.438 4.170 -0.001 0.000 0.289 84 I C -0.286 175.826 176.117 -0.008 0.000 1.010 84 I CA -0.733 60.561 61.300 -0.011 0.000 1.098 84 I CB 1.694 39.686 38.000 -0.014 0.000 1.266 84 I HN 0.173 nan 8.210 nan 0.000 0.434 85 I N 5.654 126.219 120.570 -0.008 0.000 2.297 85 I HA 0.352 4.522 4.170 -0.001 0.000 0.291 85 I C 0.868 176.981 176.117 -0.007 0.000 1.033 85 I CA 0.046 61.342 61.300 -0.006 0.000 1.253 85 I CB 0.410 38.406 38.000 -0.006 0.000 1.396 85 I HN 0.603 nan 8.210 nan 0.000 0.476 86 G N 5.678 114.476 108.800 -0.003 0.000 2.557 86 G HA2 0.380 4.339 3.960 -0.001 0.000 0.302 86 G HA3 0.380 4.339 3.960 -0.001 0.000 0.302 86 G C 0.869 175.768 174.900 -0.002 0.000 1.311 86 G CA -0.547 44.551 45.100 -0.004 0.000 1.030 86 G HN 0.563 nan 8.290 nan 0.000 0.509 87 R N 0.077 120.577 120.500 -0.001 0.000 2.152 87 R HA -0.132 4.208 4.340 -0.001 0.000 0.232 87 R C 2.352 178.654 176.300 0.003 0.000 1.117 87 R CA 1.415 57.514 56.100 -0.001 0.000 0.981 87 R CB -0.118 30.183 30.300 0.001 0.000 0.870 87 R HN 0.701 nan 8.270 nan 0.000 0.451 88 N N 1.047 119.752 118.700 0.008 0.000 2.289 88 N HA -0.181 4.558 4.740 -0.001 0.000 0.184 88 N C 1.465 176.982 175.510 0.011 0.000 1.016 88 N CA 1.383 54.440 53.050 0.012 0.000 0.872 88 N CB -0.168 38.330 38.487 0.019 0.000 0.973 88 N HN 0.303 nan 8.380 nan 0.000 0.433 89 L N -0.354 120.874 121.223 0.008 0.000 2.537 89 L HA 0.246 4.585 4.340 -0.001 0.000 0.224 89 L C 2.309 179.176 176.870 -0.004 0.000 1.065 89 L CA -0.045 54.799 54.840 0.006 0.000 0.860 89 L CB -0.068 41.996 42.059 0.009 0.000 1.086 89 L HN -0.038 nan 8.230 nan 0.000 0.482 90 L N 0.244 121.461 121.223 -0.010 0.000 2.083 90 L HA -0.187 4.152 4.340 -0.001 0.000 0.209 90 L C 2.803 179.658 176.870 -0.024 0.000 1.083 90 L CA 1.933 56.759 54.840 -0.023 0.000 0.752 90 L CB -1.003 41.043 42.059 -0.022 0.000 0.899 90 L HN 0.442 nan 8.230 nan 0.000 0.433 91 T N -3.592 110.955 114.554 -0.012 0.000 2.833 91 T HA -0.207 4.142 4.350 -0.001 0.000 0.269 91 T C 1.805 176.500 174.700 -0.008 0.000 1.054 91 T CA 0.865 62.959 62.100 -0.009 0.000 1.135 91 T CB -0.210 68.657 68.868 -0.001 0.000 0.869 91 T HN 0.269 nan 8.240 nan 0.000 0.466 92 Q N 1.187 120.986 119.800 -0.002 0.000 2.297 92 Q HA 0.177 4.516 4.340 -0.001 0.000 0.204 92 Q C 2.355 178.361 176.000 0.010 0.000 0.962 92 Q CA 0.898 56.706 55.803 0.009 0.000 0.879 92 Q CB -0.322 28.427 28.738 0.017 0.000 0.947 92 Q HN 0.899 nan 8.270 nan 0.000 0.462 93 I N -3.984 116.573 120.570 -0.021 0.000 3.875 93 I HA 0.380 4.549 4.170 -0.001 0.000 0.329 93 I C 0.749 176.800 176.117 -0.109 0.000 1.295 93 I CA 0.462 61.721 61.300 -0.068 0.000 1.129 93 I CB -0.105 37.797 38.000 -0.163 0.000 1.008 93 I HN 0.091 nan 8.210 nan 0.000 0.413 94 G N 1.935 110.702 108.800 -0.054 0.000 2.198 94 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.257 94 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.257 94 G C 0.321 175.186 174.900 -0.059 0.000 1.042 94 G CA 0.083 45.157 45.100 -0.043 0.000 0.791 94 G HN 0.952 nan 8.290 nan 0.000 0.502 95 A N 0.224 123.004 122.820 -0.067 0.000 2.409 95 A HA 0.805 5.124 4.320 -0.001 0.000 0.262 95 A C 0.817 178.382 177.584 -0.032 0.000 1.113 95 A CA 1.024 53.026 52.037 -0.060 0.000 0.790 95 A CB 0.495 19.458 19.000 -0.062 0.000 1.046 95 A HN 1.861 nan 8.150 nan 0.000 0.496 96 T N 0.063 114.602 114.554 -0.025 0.000 2.916 96 T HA 0.598 4.947 4.350 -0.001 0.000 0.292 96 T C -0.723 173.980 174.700 0.006 0.000 1.055 96 T CA -0.789 61.305 62.100 -0.010 0.000 1.009 96 T CB 1.074 69.933 68.868 -0.014 0.000 1.118 96 T HN 0.485 nan 8.240 nan 0.000 0.497 97 L N 2.286 123.526 121.223 0.029 0.000 2.292 97 L HA 0.616 4.956 4.340 -0.001 0.000 0.284 97 L C -0.897 176.030 176.870 0.094 0.000 1.065 97 L CA -0.332 54.554 54.840 0.077 0.000 0.806 97 L CB 0.586 42.714 42.059 0.115 0.000 1.175 97 L HN 0.822 nan 8.230 nan 0.000 0.431 98 N N 4.932 123.705 118.700 0.121 0.000 2.352 98 N HA 0.757 5.496 4.740 -0.001 0.000 0.291 98 N C -1.240 174.388 175.510 0.197 0.000 1.040 98 N CA -0.368 52.719 53.050 0.061 0.000 0.864 98 N CB 1.590 40.084 38.487 0.012 0.000 1.440 98 N HN 0.411 nan 8.380 nan 0.000 0.483 99 F N 0.000 119.928 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574