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 3bhe_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 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.117 63.100 0.029 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 Q N 0.665 120.478 119.800 0.023 0.000 2.322 2 Q HA 0.695 5.045 4.340 0.016 0.000 0.265 2 Q C -1.195 174.822 176.000 0.029 0.000 0.985 2 Q CA -0.623 55.194 55.803 0.023 0.000 0.849 2 Q CB 1.058 29.816 28.738 0.033 0.000 1.274 2 Q HN 0.377 nan 8.270 nan 0.000 0.449 3 I N 3.957 124.539 120.570 0.019 0.000 2.418 3 I HA 0.289 4.469 4.170 0.016 0.000 0.287 3 I C 0.390 176.516 176.117 0.014 0.000 1.008 3 I CA -0.794 60.519 61.300 0.021 0.000 1.104 3 I CB 1.863 39.866 38.000 0.004 0.000 1.264 3 I HN 0.713 nan 8.210 nan 0.000 0.438 4 T N 3.468 118.051 114.554 0.049 0.000 2.788 4 T HA 0.527 4.886 4.350 0.016 0.000 0.280 4 T C 0.337 175.020 174.700 -0.029 0.000 0.984 4 T CA -0.531 61.587 62.100 0.029 0.000 0.972 4 T CB 1.423 70.434 68.868 0.237 0.000 1.039 4 T HN 0.503 nan 8.240 nan 0.000 0.530 5 L N -0.288 120.815 121.223 -0.199 0.000 3.168 5 L HA 0.285 4.635 4.340 0.016 0.000 0.277 5 L C 1.325 178.073 176.870 -0.203 0.000 1.245 5 L CA -0.572 54.145 54.840 -0.204 0.000 1.035 5 L CB 0.095 41.990 42.059 -0.274 0.000 1.399 5 L HN 0.712 nan 8.230 nan 0.000 0.580 6 W N 1.808 123.100 121.300 -0.013 0.000 2.519 6 W HA -0.001 4.660 4.660 0.002 0.000 0.266 6 W C 1.191 177.703 176.519 -0.012 0.000 1.253 6 W CA 0.606 57.943 57.345 -0.012 0.000 1.274 6 W CB 0.192 29.647 29.460 -0.009 0.000 1.114 6 W HN 0.394 nan 8.180 nan 0.000 0.596 7 Q N -0.357 119.542 119.800 0.166 0.000 2.445 7 Q HA 0.501 4.850 4.340 0.016 0.000 0.281 7 Q C -0.273 175.748 176.000 0.034 0.000 1.101 7 Q CA -0.981 54.874 55.803 0.087 0.000 0.833 7 Q CB 1.252 30.040 28.738 0.083 0.000 1.416 7 Q HN -0.145 nan 8.270 nan 0.000 0.451 8 R N 1.504 122.015 120.500 0.018 0.000 2.522 8 R HA 0.109 4.459 4.340 0.016 0.000 0.284 8 R C -1.864 174.437 176.300 0.001 0.000 1.032 8 R CA -1.010 55.089 56.100 -0.001 0.000 1.049 8 R CB 0.046 30.345 30.300 -0.002 0.000 0.956 8 R HN 0.460 nan 8.270 nan 0.000 0.422 9 P HA 0.047 nan 4.420 nan 0.000 0.237 9 P C -0.747 176.549 177.300 -0.007 0.000 1.788 9 P CA 0.160 63.255 63.100 -0.008 0.000 1.061 9 P CB 0.082 31.769 31.700 -0.020 0.000 1.967 10 L N 2.729 123.951 121.223 -0.001 0.000 2.305 10 L HA 0.416 4.765 4.340 0.016 0.000 0.281 10 L C 0.871 177.742 176.870 0.002 0.000 1.085 10 L CA -0.674 54.165 54.840 -0.002 0.000 0.813 10 L CB 1.352 43.411 42.059 -0.000 0.000 1.157 10 L HN 0.111 nan 8.230 nan 0.000 0.436 11 V N -0.774 119.140 119.914 -0.000 0.000 3.040 11 V HA 0.582 4.712 4.120 0.016 0.000 0.312 11 V C -0.047 176.049 176.094 0.003 0.000 1.115 11 V CA -0.701 61.602 62.300 0.004 0.000 0.998 11 V CB 1.796 33.621 31.823 0.004 0.000 1.042 11 V HN 0.621 nan 8.190 nan 0.000 0.433 12 T N 4.433 118.991 114.554 0.006 0.000 2.832 12 T HA 0.632 4.991 4.350 0.016 0.000 0.296 12 T C -0.004 174.700 174.700 0.006 0.000 0.968 12 T CA 0.204 62.307 62.100 0.005 0.000 1.107 12 T CB 0.343 69.215 68.868 0.006 0.000 0.916 12 T HN 0.945 nan 8.240 nan 0.000 0.517 13 I N -0.075 120.496 120.570 0.001 0.000 2.646 13 I HA 0.699 4.878 4.170 0.016 0.000 0.299 13 I C -0.562 175.553 176.117 -0.003 0.000 1.036 13 I CA -1.161 60.139 61.300 0.002 0.000 1.074 13 I CB 2.027 40.025 38.000 -0.003 0.000 1.258 13 I HN 0.338 nan 8.210 nan 0.000 0.430 14 K N 6.593 126.992 120.400 -0.001 0.000 2.307 14 K HA 0.646 4.975 4.320 0.016 0.000 0.263 14 K C -1.681 174.912 176.600 -0.012 0.000 0.973 14 K CA -0.711 55.572 56.287 -0.007 0.000 0.846 14 K CB 1.796 34.295 32.500 -0.003 0.000 1.100 14 K HN 0.846 nan 8.250 nan 0.000 0.438 15 I N 2.909 123.466 120.570 -0.022 0.000 2.571 15 I HA 0.301 4.481 4.170 0.016 0.000 0.289 15 I C 0.210 176.301 176.117 -0.043 0.000 1.115 15 I CA 0.034 61.314 61.300 -0.033 0.000 1.045 15 I CB 1.653 39.628 38.000 -0.043 0.000 1.238 15 I HN 0.911 nan 8.210 nan 0.000 0.424 16 G N 4.785 113.559 108.800 -0.043 0.000 2.305 16 G HA2 -0.157 3.812 3.960 0.016 0.000 0.287 16 G HA3 -0.157 3.812 3.960 0.016 0.000 0.287 16 G C 1.009 175.888 174.900 -0.035 0.000 1.036 16 G CA 0.491 45.562 45.100 -0.047 0.000 0.887 16 G HN 2.018 nan 8.290 nan 0.000 0.505 17 G N -2.141 106.645 108.800 -0.024 0.000 2.184 17 G HA2 -0.237 3.733 3.960 0.016 0.000 0.264 17 G HA3 -0.237 3.733 3.960 0.016 0.000 0.264 17 G C 0.256 175.144 174.900 -0.019 0.000 0.975 17 G CA 1.125 46.214 45.100 -0.018 0.000 0.642 17 G HN 1.291 nan 8.290 nan 0.000 0.536 18 Q N -0.247 119.539 119.800 -0.024 0.000 2.309 18 Q HA 0.653 5.002 4.340 0.016 0.000 0.264 18 Q C 0.060 176.048 176.000 -0.020 0.000 1.008 18 Q CA -0.690 55.099 55.803 -0.023 0.000 0.853 18 Q CB 2.180 30.899 28.738 -0.032 0.000 1.314 18 Q HN 0.362 nan 8.270 nan 0.000 0.448 19 L N 2.255 123.469 121.223 -0.015 0.000 2.292 19 L HA 0.448 4.798 4.340 0.016 0.000 0.284 19 L C 0.209 177.071 176.870 -0.014 0.000 1.065 19 L CA -0.120 54.713 54.840 -0.012 0.000 0.806 19 L CB 0.600 42.655 42.059 -0.008 0.000 1.175 19 L HN 0.375 nan 8.230 nan 0.000 0.431 20 K N 2.231 122.623 120.400 -0.013 0.000 2.444 20 K HA 0.440 4.770 4.320 0.016 0.000 0.252 20 K C -1.153 175.441 176.600 -0.010 0.000 0.993 20 K CA -0.896 55.383 56.287 -0.015 0.000 0.847 20 K CB 2.759 35.247 32.500 -0.021 0.000 1.340 20 K HN 0.443 nan 8.250 nan 0.000 0.446 21 E N 0.813 121.007 120.200 -0.010 0.000 2.175 21 E HA 0.555 4.914 4.350 0.016 0.000 0.278 21 E C -1.630 174.964 176.600 -0.010 0.000 0.969 21 E CA -0.603 55.792 56.400 -0.008 0.000 0.796 21 E CB 1.436 31.133 29.700 -0.006 0.000 1.104 21 E HN 0.627 nan 8.360 nan 0.000 0.395 22 A N 3.878 126.693 122.820 -0.009 0.000 2.515 22 A HA 0.546 4.876 4.320 0.016 0.000 0.296 22 A C -1.782 175.796 177.584 -0.011 0.000 1.094 22 A CA -0.793 51.237 52.037 -0.011 0.000 0.718 22 A CB 1.379 20.372 19.000 -0.012 0.000 1.307 22 A HN 0.576 nan 8.150 nan 0.000 0.408 23 L N 1.361 122.576 121.223 -0.014 0.000 2.275 23 L HA 0.541 4.890 4.340 0.016 0.000 0.288 23 L C -0.757 176.101 176.870 -0.019 0.000 1.046 23 L CA -0.262 54.569 54.840 -0.016 0.000 0.805 23 L CB 0.780 42.828 42.059 -0.018 0.000 1.193 23 L HN 0.578 nan 8.230 nan 0.000 0.426 24 L N 5.109 126.319 121.223 -0.021 0.000 2.342 24 L HA 0.274 4.623 4.340 0.016 0.000 0.285 24 L C -0.375 176.477 176.870 -0.030 0.000 1.095 24 L CA -0.089 54.736 54.840 -0.025 0.000 0.843 24 L CB 0.298 42.341 42.059 -0.027 0.000 1.201 24 L HN 0.575 nan 8.230 nan 0.000 0.445 25 D N 2.182 122.565 120.400 -0.028 0.000 2.477 25 D HA 0.085 4.735 4.640 0.016 0.000 0.239 25 D C 1.311 177.592 176.300 -0.031 0.000 1.102 25 D CA -0.311 53.670 54.000 -0.031 0.000 0.901 25 D CB 1.345 42.128 40.800 -0.028 0.000 1.026 25 D HN 0.575 nan 8.370 nan 0.000 0.515 26 T N -0.446 114.087 114.554 -0.036 0.000 3.051 26 T HA -0.018 4.341 4.350 0.016 0.000 0.269 26 T C 1.728 176.410 174.700 -0.031 0.000 1.127 26 T CA 0.751 62.832 62.100 -0.032 0.000 1.107 26 T CB 0.084 68.930 68.868 -0.036 0.000 0.898 26 T HN 0.278 nan 8.240 nan 0.000 0.517 27 G N 0.799 109.578 108.800 -0.035 0.000 2.712 27 G HA2 0.452 4.421 3.960 0.016 0.000 0.212 27 G HA3 0.452 4.421 3.960 0.016 0.000 0.212 27 G C 0.567 175.448 174.900 -0.031 0.000 1.142 27 G CA 0.050 45.129 45.100 -0.035 0.000 0.789 27 G HN 0.817 nan 8.290 nan 0.000 0.535 28 A N 0.649 123.452 122.820 -0.028 0.000 2.276 28 A HA 0.490 4.819 4.320 0.016 0.000 0.300 28 A C 0.773 178.347 177.584 -0.017 0.000 1.235 28 A CA -0.386 51.636 52.037 -0.025 0.000 0.867 28 A CB 0.624 19.610 19.000 -0.023 0.000 1.137 28 A HN 0.064 nan 8.150 nan 0.000 0.527 29 D N 0.928 121.318 120.400 -0.016 0.000 2.144 29 D HA -0.041 4.608 4.640 0.016 0.000 0.200 29 D C -0.012 176.288 176.300 0.000 0.000 0.978 29 D CA 1.553 55.549 54.000 -0.006 0.000 0.833 29 D CB 0.229 41.027 40.800 -0.003 0.000 0.961 29 D HN 0.630 nan 8.370 nan 0.000 0.470 30 D N -0.655 119.745 120.400 -0.000 0.000 2.419 30 D HA 0.230 4.879 4.640 0.016 0.000 0.234 30 D C -0.396 175.907 176.300 0.005 0.000 1.014 30 D CA -0.349 53.656 54.000 0.008 0.000 0.919 30 D CB 1.700 42.510 40.800 0.016 0.000 1.366 30 D HN -0.262 nan 8.370 nan 0.000 0.490 31 T N 0.663 115.224 114.554 0.012 0.000 2.780 31 T HA 0.406 4.766 4.350 0.016 0.000 0.294 31 T C -0.048 174.660 174.700 0.013 0.000 0.949 31 T CA -0.360 61.746 62.100 0.009 0.000 1.074 31 T CB 0.682 69.557 68.868 0.012 0.000 0.910 31 T HN 0.046 nan 8.240 nan 0.000 0.501 32 V N 5.602 125.518 119.914 0.003 0.000 2.525 32 V HA 0.482 4.611 4.120 0.016 0.000 0.299 32 V C -0.368 175.722 176.094 -0.007 0.000 1.034 32 V CA -0.846 61.456 62.300 0.003 0.000 0.863 32 V CB 1.536 33.357 31.823 -0.003 0.000 0.999 32 V HN 0.727 nan 8.190 nan 0.000 0.423 33 L N 2.837 124.055 121.223 -0.009 0.000 2.333 33 L HA 0.610 4.960 4.340 0.016 0.000 0.269 33 L C 0.408 177.261 176.870 -0.028 0.000 1.010 33 L CA -0.851 53.976 54.840 -0.023 0.000 0.818 33 L CB 2.380 44.417 42.059 -0.036 0.000 1.306 33 L HN 0.606 nan 8.230 nan 0.000 0.430 34 E N 0.584 120.765 120.200 -0.031 0.000 2.438 34 E HA -0.049 4.310 4.350 0.016 0.000 0.261 34 E C -0.395 176.178 176.600 -0.045 0.000 1.103 34 E CA -0.125 56.255 56.400 -0.033 0.000 0.959 34 E CB 0.440 30.122 29.700 -0.030 0.000 0.958 34 E HN 0.325 nan 8.360 nan 0.000 0.447 35 E N 2.278 122.451 120.200 -0.045 0.000 2.652 35 E HA -0.036 4.323 4.350 0.016 0.000 0.255 35 E C -0.684 175.877 176.600 -0.064 0.000 0.952 35 E CA 0.873 57.239 56.400 -0.057 0.000 0.947 35 E CB 0.032 29.703 29.700 -0.049 0.000 0.912 35 E HN 0.438 nan 8.360 nan 0.000 0.489 36 M N 1.166 120.714 119.600 -0.087 0.000 2.732 36 M HA 0.460 4.949 4.480 0.016 0.000 0.272 36 M C -1.296 174.926 176.300 -0.131 0.000 1.203 36 M CA -0.776 54.465 55.300 -0.099 0.000 0.841 36 M CB 1.688 34.223 32.600 -0.109 0.000 1.685 36 M HN 0.148 nan 8.290 nan 0.000 0.492 37 S N 1.773 117.405 115.700 -0.113 0.000 2.541 37 S HA 0.861 5.340 4.470 0.016 0.000 0.283 37 S C -0.755 173.732 174.600 -0.188 0.000 1.196 37 S CA -0.719 57.413 58.200 -0.113 0.000 1.062 37 S CB 1.146 64.322 63.200 -0.040 0.000 1.009 37 S HN 0.544 nan 8.310 nan 0.000 0.502 38 L N 2.610 123.663 121.223 -0.283 0.000 2.371 38 L HA 0.577 4.926 4.340 0.016 0.000 0.262 38 L C -2.475 174.350 176.870 -0.075 0.000 1.006 38 L CA -2.266 52.373 54.840 -0.336 0.000 0.818 38 L CB 1.865 43.460 42.059 -0.774 0.000 1.354 38 L HN 0.411 nan 8.230 nan 0.000 0.415 39 P HA 0.561 nan 4.420 nan 0.000 0.277 39 P C -0.112 177.306 177.300 0.196 0.000 1.240 39 P CA 0.025 63.182 63.100 0.094 0.000 0.798 39 P CB 1.209 32.940 31.700 0.051 0.000 0.979 40 G N 0.753 109.679 108.800 0.210 0.000 2.610 40 G HA2 -0.092 3.877 3.960 0.016 0.000 0.304 40 G HA3 -0.092 3.877 3.960 0.016 0.000 0.304 40 G C -1.002 174.054 174.900 0.260 0.000 1.309 40 G CA -1.041 44.185 45.100 0.209 0.000 0.906 40 G HN 0.561 nan 8.290 nan 0.000 0.521 41 R N -0.053 120.535 120.500 0.146 0.000 2.594 41 R HA 0.497 4.847 4.340 0.016 0.000 0.272 41 R C 0.374 176.695 176.300 0.035 0.000 1.074 41 R CA 0.316 56.434 56.100 0.029 0.000 1.105 41 R CB 0.361 30.638 30.300 -0.038 0.000 1.008 41 R HN 0.918 nan 8.270 nan 0.000 0.472 42 W N -1.813 119.336 121.300 -0.252 0.000 3.167 42 W HA 0.661 5.331 4.660 0.016 0.000 0.324 42 W C -1.268 175.093 176.519 -0.263 0.000 1.230 42 W CA -1.003 56.056 57.345 -0.478 0.000 1.184 42 W CB 0.622 29.446 29.460 -1.060 0.000 1.414 42 W HN 0.463 nan 8.180 nan 0.000 0.551 43 K N 2.270 122.690 120.400 0.034 0.000 2.375 43 K HA 0.734 5.063 4.320 0.016 0.000 0.249 43 K C -3.024 173.727 176.600 0.251 0.000 0.942 43 K CA -1.650 54.620 56.287 -0.029 0.000 0.806 43 K CB 1.069 33.537 32.500 -0.053 0.000 1.227 43 K HN 0.355 nan 8.250 nan 0.000 0.430 44 P HA 0.270 nan 4.420 nan 0.000 0.271 44 P C -0.961 176.417 177.300 0.129 0.000 1.218 44 P CA -0.146 63.105 63.100 0.251 0.000 0.780 44 P CB 0.712 32.529 31.700 0.194 0.000 0.901 45 K N 2.528 123.000 120.400 0.120 0.000 2.523 45 K HA 0.432 4.762 4.320 0.016 0.000 0.257 45 K C -1.152 175.512 176.600 0.107 0.000 0.932 45 K CA -0.730 55.614 56.287 0.096 0.000 0.812 45 K CB 1.374 33.929 32.500 0.092 0.000 1.326 45 K HN 0.290 nan 8.250 nan 0.000 0.433 46 M N 5.404 125.078 119.600 0.124 0.000 2.209 46 M HA 0.426 4.915 4.480 0.016 0.000 0.355 46 M C 0.043 176.534 176.300 0.318 0.000 1.171 46 M CA -0.756 54.668 55.300 0.207 0.000 1.069 46 M CB 0.323 33.022 32.600 0.165 0.000 1.622 46 M HN 0.546 nan 8.290 nan 0.000 0.459 47 I N -0.793 119.938 120.570 0.269 0.000 2.608 47 I HA 0.837 5.016 4.170 0.016 0.000 0.295 47 I C 0.354 176.329 176.117 -0.236 0.000 1.049 47 I CA -1.016 60.348 61.300 0.107 0.000 1.063 47 I CB 2.104 40.117 38.000 0.023 0.000 1.248 47 I HN 0.669 nan 8.210 nan 0.000 0.424 48 G N 3.139 111.565 108.800 -0.623 0.000 2.358 48 G HA2 0.551 4.520 3.960 0.016 0.000 0.273 48 G HA3 0.551 4.520 3.960 0.016 0.000 0.273 48 G C -0.082 174.516 174.900 -0.505 0.000 1.215 48 G CA 0.067 44.481 45.100 -1.145 0.000 0.910 48 G HN 1.107 nan 8.290 nan 0.000 0.467 49 G N 0.895 109.443 108.800 -0.419 0.000 3.243 49 G HA2 0.526 4.495 3.960 0.016 0.000 0.248 49 G HA3 0.526 4.495 3.960 0.016 0.000 0.248 49 G C -0.567 174.240 174.900 -0.155 0.000 1.267 49 G CA -1.060 43.916 45.100 -0.208 0.000 0.906 49 G HN 0.615 nan 8.290 nan 0.000 0.592 50 I N 1.646 122.161 120.570 -0.092 0.000 2.436 50 I HA 0.347 4.527 4.170 0.016 0.000 0.289 50 I C 1.394 177.486 176.117 -0.041 0.000 1.083 50 I CA 1.292 62.556 61.300 -0.061 0.000 1.372 50 I CB 0.848 38.822 38.000 -0.044 0.000 1.408 50 I HN 0.952 nan 8.210 nan 0.000 0.516 51 G N 4.080 112.861 108.800 -0.031 0.000 2.168 51 G HA2 -0.065 3.904 3.960 0.016 0.000 0.257 51 G HA3 -0.065 3.904 3.960 0.016 0.000 0.257 51 G C 0.374 175.282 174.900 0.013 0.000 0.997 51 G CA 0.041 45.138 45.100 -0.006 0.000 0.708 51 G HN 1.342 nan 8.290 nan 0.000 0.520 52 G N -2.277 106.520 108.800 -0.004 0.000 2.356 52 G HA2 0.509 4.478 3.960 0.016 0.000 0.300 52 G HA3 0.509 4.478 3.960 0.016 0.000 0.300 52 G C -0.764 174.145 174.900 0.016 0.000 1.331 52 G CA -0.495 44.649 45.100 0.073 0.000 0.905 52 G HN 0.734 nan 8.290 nan 0.000 0.587 53 F N -0.179 119.774 119.950 0.004 0.000 2.377 53 F HA 0.766 5.303 4.527 0.017 0.000 0.328 53 F C 0.588 176.392 175.800 0.007 0.000 1.094 53 F CA -0.596 57.408 58.000 0.006 0.000 1.093 53 F CB 1.447 40.452 39.000 0.008 0.000 1.214 53 F HN 0.181 nan 8.300 nan 0.000 0.518 54 I N 1.693 122.356 120.570 0.156 0.000 2.608 54 I HA 0.328 4.507 4.170 0.016 0.000 0.295 54 I C 0.043 176.223 176.117 0.104 0.000 1.049 54 I CA -1.394 59.960 61.300 0.090 0.000 1.063 54 I CB 1.156 39.173 38.000 0.029 0.000 1.248 54 I HN 0.536 nan 8.210 nan 0.000 0.424 55 K N 5.221 125.668 120.400 0.079 0.000 2.339 55 K HA 0.649 4.978 4.320 0.016 0.000 0.286 55 K C -0.319 176.309 176.600 0.047 0.000 1.050 55 K CA -0.348 55.981 56.287 0.071 0.000 0.956 55 K CB 0.458 32.994 32.500 0.060 0.000 0.990 55 K HN 0.655 nan 8.250 nan 0.000 0.475 56 V N -1.205 118.742 119.914 0.055 0.000 3.155 56 V HA 0.736 4.865 4.120 0.016 0.000 0.313 56 V C -0.455 175.653 176.094 0.024 0.000 1.162 56 V CA -1.510 60.807 62.300 0.027 0.000 1.048 56 V CB 2.040 33.885 31.823 0.038 0.000 1.092 56 V HN 0.819 nan 8.190 nan 0.000 0.447 57 R N 1.376 121.853 120.500 -0.039 0.000 2.294 57 R HA 0.490 4.839 4.340 0.016 0.000 0.319 57 R C -0.762 175.547 176.300 0.015 0.000 0.984 57 R CA -0.446 55.598 56.100 -0.093 0.000 0.861 57 R CB 1.830 31.796 30.300 -0.557 0.000 1.104 57 R HN 0.884 nan 8.270 nan 0.000 0.451 58 Q N 3.303 123.136 119.800 0.056 0.000 2.331 58 Q HA 0.214 4.563 4.340 0.016 0.000 0.257 58 Q C -1.462 174.538 176.000 0.000 0.000 0.957 58 Q CA -0.484 55.365 55.803 0.076 0.000 0.923 58 Q CB 0.734 29.522 28.738 0.083 0.000 1.212 58 Q HN 0.504 nan 8.270 nan 0.000 0.443 59 Y N 2.575 122.946 120.300 0.119 0.000 2.328 59 Y HA 0.302 4.862 4.550 0.015 0.000 0.337 59 Y C -0.152 175.795 175.900 0.079 0.000 0.966 59 Y CA -0.889 57.284 58.100 0.120 0.000 1.136 59 Y CB 1.334 39.848 38.460 0.089 0.000 1.170 59 Y HN 0.560 nan 8.280 nan 0.000 0.470 60 D N 2.218 122.735 120.400 0.194 0.000 2.294 60 D HA 0.133 4.782 4.640 0.016 0.000 0.250 60 D C -0.189 176.181 176.300 0.116 0.000 1.058 60 D CA -0.365 53.710 54.000 0.126 0.000 0.950 60 D CB 1.117 41.966 40.800 0.082 0.000 1.158 60 D HN 0.576 nan 8.370 nan 0.000 0.453 61 Q N -0.028 119.821 119.800 0.082 0.000 2.452 61 Q HA -0.171 4.178 4.340 0.016 0.000 0.318 61 Q C -0.803 175.236 176.000 0.065 0.000 1.386 61 Q CA 0.331 56.172 55.803 0.064 0.000 0.872 61 Q CB -0.592 28.179 28.738 0.054 0.000 1.151 61 Q HN 0.348 nan 8.270 nan 0.000 0.417 62 I N 1.409 122.017 120.570 0.064 0.000 2.359 62 I HA 0.226 4.405 4.170 0.016 0.000 0.294 62 I C 0.365 176.498 176.117 0.025 0.000 0.987 62 I CA -0.795 60.531 61.300 0.044 0.000 1.225 62 I CB 1.152 39.172 38.000 0.035 0.000 1.366 62 I HN 0.225 nan 8.210 nan 0.000 0.466 63 L N 8.331 129.564 121.223 0.016 0.000 2.367 63 L HA 0.523 4.873 4.340 0.016 0.000 0.275 63 L C -0.519 176.354 176.870 0.005 0.000 1.129 63 L CA 0.351 55.198 54.840 0.013 0.000 0.839 63 L CB 0.673 42.738 42.059 0.011 0.000 1.133 63 L HN 0.570 nan 8.230 nan 0.000 0.453 64 I N 3.454 124.030 120.570 0.010 0.000 2.656 64 I HA 0.437 4.617 4.170 0.016 0.000 0.292 64 I C -1.283 174.845 176.117 0.019 0.000 1.144 64 I CA -0.410 60.894 61.300 0.007 0.000 1.038 64 I CB 1.933 39.935 38.000 0.003 0.000 1.244 64 I HN 0.710 nan 8.210 nan 0.000 0.420 65 E N 7.453 127.663 120.200 0.018 0.000 2.129 65 E HA 0.505 4.865 4.350 0.016 0.000 0.268 65 E C -1.291 175.331 176.600 0.037 0.000 0.900 65 E CA -0.490 55.928 56.400 0.031 0.000 0.755 65 E CB 2.024 31.736 29.700 0.019 0.000 1.117 65 E HN 0.455 nan 8.360 nan 0.000 0.410 66 I N 2.452 123.059 120.570 0.061 0.000 2.355 66 I HA 0.156 4.336 4.170 0.016 0.000 0.288 66 I C 0.121 176.287 176.117 0.082 0.000 0.999 66 I CA -0.590 60.740 61.300 0.051 0.000 1.163 66 I CB 1.423 39.441 38.000 0.029 0.000 1.316 66 I HN 0.730 nan 8.210 nan 0.000 0.454 67 C N 5.319 124.655 119.300 0.061 0.000 4.259 67 C HA -0.175 4.294 4.460 0.016 0.000 0.294 67 C C 1.577 176.640 174.990 0.122 0.000 1.459 67 C CA 0.845 59.911 59.018 0.081 0.000 2.016 67 C CB -2.374 25.412 27.740 0.076 0.000 1.274 67 C HN 1.344 nan 8.230 nan 0.000 0.792 68 G N -1.134 107.718 108.800 0.086 0.000 2.143 68 G HA2 -0.229 3.740 3.960 0.016 0.000 0.249 68 G HA3 -0.229 3.740 3.960 0.016 0.000 0.249 68 G C -0.139 174.773 174.900 0.019 0.000 0.981 68 G CA 0.529 45.656 45.100 0.044 0.000 0.665 68 G HN 0.855 nan 8.290 nan 0.000 0.528 69 H N 0.614 119.685 119.070 0.002 0.000 2.459 69 H HA 0.611 5.177 4.556 0.016 0.000 0.332 69 H C 0.536 175.865 175.328 0.002 0.000 1.094 69 H CA 0.196 56.245 56.048 0.003 0.000 1.224 69 H CB 1.530 31.295 29.762 0.004 0.000 1.449 69 H HN 0.523 nan 8.280 nan 0.000 0.484 70 K N 1.654 122.103 120.400 0.082 0.000 2.201 70 K HA 0.676 5.005 4.320 0.016 0.000 0.278 70 K C -0.519 176.119 176.600 0.064 0.000 1.027 70 K CA -0.298 56.020 56.287 0.052 0.000 0.909 70 K CB 1.039 33.550 32.500 0.019 0.000 1.062 70 K HN 0.728 nan 8.250 nan 0.000 0.465 71 A N 1.790 124.639 122.820 0.049 0.000 2.401 71 A HA 0.889 5.218 4.320 0.016 0.000 0.310 71 A C -0.863 176.740 177.584 0.031 0.000 1.075 71 A CA -0.701 51.360 52.037 0.041 0.000 0.746 71 A CB 0.875 19.897 19.000 0.037 0.000 1.277 71 A HN 0.736 nan 8.150 nan 0.000 0.425 72 I N 1.585 122.174 120.570 0.030 0.000 2.468 72 I HA 0.652 4.832 4.170 0.016 0.000 0.285 72 I C 0.434 176.571 176.117 0.033 0.000 1.039 72 I CA -0.157 61.161 61.300 0.030 0.000 1.074 72 I CB 2.054 40.071 38.000 0.028 0.000 1.228 72 I HN 0.929 nan 8.210 nan 0.000 0.436 73 G N 3.182 112.005 108.800 0.039 0.000 2.490 73 G HA2 0.351 4.320 3.960 0.016 0.000 0.308 73 G HA3 0.351 4.320 3.960 0.016 0.000 0.308 73 G C -1.272 173.662 174.900 0.057 0.000 1.286 73 G CA -0.460 44.666 45.100 0.043 0.000 0.825 73 G HN 0.276 nan 8.290 nan 0.000 0.479 74 T N 0.562 115.152 114.554 0.060 0.000 2.814 74 T HA 0.494 4.853 4.350 0.016 0.000 0.297 74 T C -0.194 174.553 174.700 0.078 0.000 0.956 74 T CA 0.086 62.234 62.100 0.080 0.000 1.123 74 T CB 1.120 70.029 68.868 0.069 0.000 0.902 74 T HN 0.501 nan 8.240 nan 0.000 0.528 75 V N 5.599 125.580 119.914 0.111 0.000 2.487 75 V HA 0.412 4.542 4.120 0.016 0.000 0.298 75 V C -0.078 176.109 176.094 0.155 0.000 1.028 75 V CA -0.916 61.441 62.300 0.096 0.000 0.860 75 V CB 1.542 33.395 31.823 0.049 0.000 0.991 75 V HN 0.723 nan 8.190 nan 0.000 0.427 76 L N 5.119 126.406 121.223 0.106 0.000 2.312 76 L HA 0.657 5.006 4.340 0.016 0.000 0.281 76 L C -0.541 176.375 176.870 0.078 0.000 1.070 76 L CA -0.684 54.219 54.840 0.105 0.000 0.805 76 L CB 1.581 43.679 42.059 0.066 0.000 1.174 76 L HN 0.325 nan 8.230 nan 0.000 0.434 77 V N 2.180 122.147 119.914 0.088 0.000 2.487 77 V HA 0.924 5.053 4.120 0.016 0.000 0.298 77 V C 0.365 176.455 176.094 -0.007 0.000 1.028 77 V CA -0.172 62.145 62.300 0.030 0.000 0.860 77 V CB 1.300 33.144 31.823 0.034 0.000 0.991 77 V HN 1.033 nan 8.190 nan 0.000 0.427 78 G N 5.483 114.273 108.800 -0.018 0.000 2.341 78 G HA2 0.468 4.438 3.960 0.016 0.000 0.299 78 G HA3 0.468 4.438 3.960 0.016 0.000 0.299 78 G C -3.308 171.580 174.900 -0.019 0.000 1.274 78 G CA -0.579 44.508 45.100 -0.022 0.000 0.853 78 G HN 0.416 nan 8.290 nan 0.000 0.493 79 P HA 0.312 nan 4.420 nan 0.000 0.256 79 P C -0.422 176.869 177.300 -0.015 0.000 1.689 79 P CA 0.276 63.368 63.100 -0.014 0.000 1.124 79 P CB 0.719 32.413 31.700 -0.010 0.000 1.766 80 T N 3.234 117.778 114.554 -0.017 0.000 2.885 80 T HA 0.470 4.829 4.350 0.016 0.000 0.285 80 T C -1.413 173.277 174.700 -0.018 0.000 1.019 80 T CA -2.290 59.799 62.100 -0.018 0.000 1.010 80 T CB 1.070 69.927 68.868 -0.018 0.000 1.022 80 T HN 0.029 nan 8.240 nan 0.000 0.466 81 P HA 0.126 nan 4.420 nan 0.000 0.221 81 P C 0.170 177.460 177.300 -0.016 0.000 1.150 81 P CA 0.486 63.576 63.100 -0.017 0.000 0.800 81 P CB 0.236 31.926 31.700 -0.017 0.000 0.787 82 V N -0.530 119.373 119.914 -0.017 0.000 3.120 82 V HA 0.305 4.434 4.120 0.016 0.000 0.303 82 V C -1.399 174.684 176.094 -0.018 0.000 1.238 82 V CA -1.128 61.162 62.300 -0.017 0.000 1.008 82 V CB 2.174 33.987 31.823 -0.016 0.000 1.064 82 V HN -0.199 nan 8.190 nan 0.000 0.434 83 N N 5.040 123.729 118.700 -0.018 0.000 2.411 83 N HA 0.255 5.004 4.740 0.016 0.000 0.265 83 N C -0.294 175.206 175.510 -0.016 0.000 1.266 83 N CA 0.525 53.565 53.050 -0.018 0.000 0.889 83 N CB 0.406 38.882 38.487 -0.019 0.000 1.069 83 N HN 0.766 nan 8.380 nan 0.000 0.476 84 I N -0.068 120.492 120.570 -0.016 0.000 2.509 84 I HA 0.468 4.647 4.170 0.016 0.000 0.293 84 I C -0.851 175.258 176.117 -0.013 0.000 1.020 84 I CA -0.920 60.370 61.300 -0.016 0.000 1.088 84 I CB 1.677 39.666 38.000 -0.019 0.000 1.267 84 I HN 0.062 nan 8.210 nan 0.000 0.430 85 I N 5.904 126.466 120.570 -0.014 0.000 2.297 85 I HA 0.451 4.630 4.170 0.016 0.000 0.291 85 I C 0.911 177.021 176.117 -0.013 0.000 1.033 85 I CA 0.019 61.313 61.300 -0.011 0.000 1.253 85 I CB 0.502 38.495 38.000 -0.012 0.000 1.396 85 I HN 0.850 nan 8.210 nan 0.000 0.476 86 G N 5.611 114.406 108.800 -0.009 0.000 2.531 86 G HA2 0.393 4.362 3.960 0.016 0.000 0.313 86 G HA3 0.393 4.362 3.960 0.016 0.000 0.313 86 G C 0.849 175.745 174.900 -0.007 0.000 1.238 86 G CA -0.562 44.533 45.100 -0.010 0.000 0.994 86 G HN 0.576 nan 8.290 nan 0.000 0.493 87 R N 0.140 120.635 120.500 -0.007 0.000 2.159 87 R HA -0.138 4.211 4.340 0.016 0.000 0.237 87 R C 2.366 178.666 176.300 -0.000 0.000 1.131 87 R CA 1.394 57.490 56.100 -0.006 0.000 0.982 87 R CB -0.169 30.128 30.300 -0.005 0.000 0.868 87 R HN 0.717 nan 8.270 nan 0.000 0.453 88 N N 1.267 119.970 118.700 0.005 0.000 2.205 88 N HA -0.198 4.551 4.740 0.016 0.000 0.186 88 N C 1.538 177.055 175.510 0.012 0.000 1.015 88 N CA 1.486 54.543 53.050 0.011 0.000 0.862 88 N CB -0.233 38.265 38.487 0.018 0.000 0.986 88 N HN 0.306 nan 8.380 nan 0.000 0.429 89 L N -0.251 120.977 121.223 0.008 0.000 2.425 89 L HA 0.220 4.569 4.340 0.016 0.000 0.215 89 L C 2.436 179.305 176.870 -0.002 0.000 1.065 89 L CA 0.005 54.849 54.840 0.008 0.000 0.842 89 L CB -0.129 41.936 42.059 0.009 0.000 1.033 89 L HN -0.011 nan 8.230 nan 0.000 0.474 90 L N 0.232 121.448 121.223 -0.011 0.000 2.083 90 L HA -0.183 4.166 4.340 0.016 0.000 0.209 90 L C 2.790 179.646 176.870 -0.024 0.000 1.083 90 L CA 1.921 56.746 54.840 -0.025 0.000 0.752 90 L CB -0.961 41.082 42.059 -0.026 0.000 0.899 90 L HN 0.439 nan 8.230 nan 0.000 0.433 91 T N -3.376 111.172 114.554 -0.011 0.000 2.821 91 T HA -0.219 4.141 4.350 0.016 0.000 0.267 91 T C 1.757 176.457 174.700 -0.001 0.000 1.046 91 T CA 0.957 63.054 62.100 -0.006 0.000 1.139 91 T CB -0.285 68.584 68.868 0.002 0.000 0.871 91 T HN 0.388 nan 8.240 nan 0.000 0.454 92 Q N 0.977 120.781 119.800 0.006 0.000 2.167 92 Q HA 0.087 4.437 4.340 0.016 0.000 0.202 92 Q C 2.378 178.396 176.000 0.030 0.000 0.970 92 Q CA 1.282 57.098 55.803 0.022 0.000 0.855 92 Q CB -0.388 28.367 28.738 0.028 0.000 0.911 92 Q HN 0.813 nan 8.270 nan 0.000 0.438 93 I N -3.867 116.700 120.570 -0.005 0.000 3.812 93 I HA 0.330 4.509 4.170 0.016 0.000 0.320 93 I C 0.730 176.764 176.117 -0.138 0.000 1.276 93 I CA 0.699 61.970 61.300 -0.048 0.000 1.164 93 I CB -0.056 37.857 38.000 -0.146 0.000 1.009 93 I HN 0.193 nan 8.210 nan 0.000 0.431 94 G N 1.254 110.018 108.800 -0.060 0.000 2.132 94 G HA2 -0.262 3.707 3.960 0.016 0.000 0.228 94 G HA3 -0.262 3.707 3.960 0.016 0.000 0.228 94 G C 0.187 175.048 174.900 -0.065 0.000 1.000 94 G CA -0.016 45.055 45.100 -0.048 0.000 0.693 94 G HN 0.516 nan 8.290 nan 0.000 0.515 95 C N 2.176 121.433 119.300 -0.072 0.000 2.585 95 C HA 0.741 5.210 4.460 0.016 0.000 0.406 95 C C 1.231 176.202 174.990 -0.032 0.000 1.312 95 C CA 0.947 59.928 59.018 -0.062 0.000 1.924 95 C CB -0.497 27.204 27.740 -0.064 0.000 2.578 95 C HN 0.953 nan 8.230 nan 0.000 0.580 96 T N 4.099 118.640 114.554 -0.022 0.000 2.901 96 T HA 0.637 4.996 4.350 0.016 0.000 0.293 96 T C -0.855 173.848 174.700 0.005 0.000 1.084 96 T CA -0.828 61.269 62.100 -0.004 0.000 1.008 96 T CB 0.935 69.805 68.868 0.003 0.000 1.170 96 T HN 0.514 nan 8.240 nan 0.000 0.509 97 L N 1.880 123.118 121.223 0.024 0.000 2.325 97 L HA 0.574 4.923 4.340 0.016 0.000 0.279 97 L C 0.035 176.966 176.870 0.102 0.000 1.054 97 L CA -0.870 53.998 54.840 0.046 0.000 0.804 97 L CB 0.974 43.057 42.059 0.041 0.000 1.200 97 L HN 0.662 nan 8.230 nan 0.000 0.436 98 N N 3.066 121.842 118.700 0.126 0.000 2.260 98 N HA 0.654 5.404 4.740 0.016 0.000 0.293 98 N C -1.228 174.452 175.510 0.283 0.000 1.058 98 N CA -0.336 52.807 53.050 0.155 0.000 0.824 98 N CB 2.939 41.464 38.487 0.064 0.000 1.551 98 N HN 0.390 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.935 119.950 -0.026 0.000 2.286 99 F HA 0.000 4.534 4.527 0.012 0.000 0.279 99 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 99 F CB 0.000 38.978 39.000 -0.036 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574