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 3nu6_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFMKVRQYD 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 0.033 0.000 0.800 1 P CB 0.000 31.723 31.700 0.038 0.000 0.726 2 Q N 0.875 120.688 119.800 0.022 0.000 2.333 2 Q HA 0.657 4.990 4.340 -0.012 0.000 0.265 2 Q C -1.097 174.918 176.000 0.025 0.000 0.989 2 Q CA -0.655 55.160 55.803 0.019 0.000 0.842 2 Q CB 1.044 29.796 28.738 0.023 0.000 1.262 2 Q HN 0.388 nan 8.270 nan 0.000 0.451 3 I N 4.056 124.636 120.570 0.016 0.000 2.382 3 I HA 0.258 4.421 4.170 -0.012 0.000 0.286 3 I C 0.483 176.604 176.117 0.007 0.000 1.002 3 I CA -0.731 60.581 61.300 0.020 0.000 1.135 3 I CB 1.756 39.763 38.000 0.013 0.000 1.288 3 I HN 0.691 nan 8.210 nan 0.000 0.448 4 T N 3.619 118.187 114.554 0.024 0.000 2.788 4 T HA 0.438 4.781 4.350 -0.012 0.000 0.287 4 T C 0.438 175.102 174.700 -0.060 0.000 1.007 4 T CA -0.468 61.614 62.100 -0.029 0.000 1.005 4 T CB 1.241 70.144 68.868 0.058 0.000 1.012 4 T HN 0.496 nan 8.240 nan 0.000 0.530 5 L N -0.249 120.844 121.223 -0.216 0.000 3.168 5 L HA 0.330 4.663 4.340 -0.012 0.000 0.277 5 L C 1.104 177.886 176.870 -0.147 0.000 1.245 5 L CA -0.587 54.154 54.840 -0.166 0.000 1.035 5 L CB -0.147 41.796 42.059 -0.193 0.000 1.399 5 L HN 0.776 nan 8.230 nan 0.000 0.580 6 W N 0.847 122.143 121.300 -0.007 0.000 2.374 6 W HA -0.079 4.573 4.660 -0.014 0.000 0.288 6 W C 1.213 177.728 176.519 -0.008 0.000 1.218 6 W CA 0.493 57.834 57.345 -0.008 0.000 1.245 6 W CB 0.231 29.688 29.460 -0.005 0.000 1.126 6 W HN -0.055 nan 8.180 nan 0.000 0.545 7 K N 0.093 120.616 120.400 0.205 0.000 2.395 7 K HA 0.359 4.672 4.320 -0.012 0.000 0.245 7 K C -0.234 176.403 176.600 0.062 0.000 1.017 7 K CA -1.194 55.163 56.287 0.117 0.000 0.852 7 K CB 1.145 33.707 32.500 0.104 0.000 1.311 7 K HN -0.224 nan 8.250 nan 0.000 0.452 8 R N 2.171 122.695 120.500 0.040 0.000 2.537 8 R HA 0.016 4.349 4.340 -0.012 0.000 0.281 8 R C -1.853 174.459 176.300 0.020 0.000 0.988 8 R CA -0.849 55.263 56.100 0.021 0.000 1.077 8 R CB -0.144 30.165 30.300 0.015 0.000 0.932 8 R HN 0.245 nan 8.270 nan 0.000 0.409 9 P HA 0.089 nan 4.420 nan 0.000 0.247 9 P C -0.706 176.600 177.300 0.010 0.000 1.756 9 P CA 0.167 63.273 63.100 0.011 0.000 1.117 9 P CB 0.191 31.891 31.700 -0.001 0.000 1.869 10 L N 3.412 124.644 121.223 0.015 0.000 2.312 10 L HA 0.547 4.880 4.340 -0.012 0.000 0.281 10 L C 0.866 177.746 176.870 0.016 0.000 1.070 10 L CA -0.877 53.970 54.840 0.013 0.000 0.805 10 L CB 1.702 43.769 42.059 0.013 0.000 1.174 10 L HN 0.134 nan 8.230 nan 0.000 0.434 11 V N -0.927 118.996 119.914 0.014 0.000 3.141 11 V HA 0.603 4.716 4.120 -0.012 0.000 0.312 11 V C -0.128 175.976 176.094 0.016 0.000 1.157 11 V CA -0.703 61.608 62.300 0.019 0.000 1.041 11 V CB 1.874 33.711 31.823 0.023 0.000 1.071 11 V HN 0.650 nan 8.190 nan 0.000 0.441 12 T N 3.849 118.415 114.554 0.019 0.000 2.856 12 T HA 0.679 5.021 4.350 -0.012 0.000 0.292 12 T C 0.011 174.722 174.700 0.017 0.000 0.980 12 T CA 0.146 62.255 62.100 0.015 0.000 1.091 12 T CB 0.493 69.369 68.868 0.013 0.000 0.936 12 T HN 0.958 nan 8.240 nan 0.000 0.503 13 I N -0.496 120.081 120.570 0.011 0.000 3.002 13 I HA 0.773 4.936 4.170 -0.012 0.000 0.310 13 I C -0.740 175.379 176.117 0.004 0.000 1.087 13 I CA -1.319 59.988 61.300 0.011 0.000 1.017 13 I CB 2.318 40.323 38.000 0.008 0.000 1.226 13 I HN 0.358 nan 8.210 nan 0.000 0.443 14 K N 4.641 125.042 120.400 0.003 0.000 2.413 14 K HA 0.679 4.992 4.320 -0.012 0.000 0.257 14 K C -1.835 174.760 176.600 -0.009 0.000 0.946 14 K CA -0.680 55.605 56.287 -0.004 0.000 0.823 14 K CB 2.148 34.646 32.500 -0.003 0.000 1.109 14 K HN 0.810 nan 8.250 nan 0.000 0.427 15 I N 2.661 123.220 120.570 -0.018 0.000 2.607 15 I HA 0.353 4.516 4.170 -0.012 0.000 0.290 15 I C 0.329 176.422 176.117 -0.040 0.000 1.129 15 I CA 0.062 61.345 61.300 -0.028 0.000 1.042 15 I CB 1.738 39.718 38.000 -0.034 0.000 1.242 15 I HN 0.877 nan 8.210 nan 0.000 0.421 16 G N 4.631 113.405 108.800 -0.044 0.000 2.283 16 G HA2 -0.154 3.799 3.960 -0.012 0.000 0.280 16 G HA3 -0.154 3.799 3.960 -0.012 0.000 0.280 16 G C 1.051 175.930 174.900 -0.035 0.000 1.029 16 G CA 0.522 45.592 45.100 -0.050 0.000 0.840 16 G HN 2.092 nan 8.290 nan 0.000 0.505 17 G N -2.075 106.710 108.800 -0.025 0.000 2.184 17 G HA2 -0.258 3.695 3.960 -0.012 0.000 0.264 17 G HA3 -0.258 3.695 3.960 -0.012 0.000 0.264 17 G C 0.218 175.108 174.900 -0.018 0.000 0.975 17 G CA 1.106 46.195 45.100 -0.019 0.000 0.642 17 G HN 1.227 nan 8.290 nan 0.000 0.536 18 Q N -0.271 119.516 119.800 -0.021 0.000 2.293 18 Q HA 0.678 5.010 4.340 -0.012 0.000 0.261 18 Q C 0.107 176.098 176.000 -0.016 0.000 0.960 18 Q CA -0.725 55.066 55.803 -0.020 0.000 0.882 18 Q CB 1.925 30.648 28.738 -0.026 0.000 1.275 18 Q HN 0.344 nan 8.270 nan 0.000 0.445 19 L N 2.747 123.963 121.223 -0.012 0.000 2.305 19 L HA 0.431 4.764 4.340 -0.012 0.000 0.281 19 L C -0.012 176.853 176.870 -0.009 0.000 1.085 19 L CA 0.045 54.880 54.840 -0.008 0.000 0.813 19 L CB 0.487 42.543 42.059 -0.005 0.000 1.157 19 L HN 0.452 nan 8.230 nan 0.000 0.436 20 K N 2.044 122.440 120.400 -0.007 0.000 2.509 20 K HA 0.447 4.760 4.320 -0.012 0.000 0.266 20 K C -1.273 175.325 176.600 -0.002 0.000 0.987 20 K CA -1.069 55.214 56.287 -0.007 0.000 0.868 20 K CB 2.318 34.812 32.500 -0.011 0.000 1.421 20 K HN 0.300 nan 8.250 nan 0.000 0.444 21 E N 0.902 121.101 120.200 -0.001 0.000 2.216 21 E HA 0.555 4.898 4.350 -0.012 0.000 0.279 21 E C -1.066 175.534 176.600 0.001 0.000 0.997 21 E CA -0.392 56.009 56.400 0.002 0.000 0.817 21 E CB 1.811 31.512 29.700 0.002 0.000 1.096 21 E HN 0.659 nan 8.360 nan 0.000 0.393 22 A N 2.539 125.361 122.820 0.003 0.000 2.539 22 A HA 0.549 4.862 4.320 -0.012 0.000 0.296 22 A C -1.397 176.189 177.584 0.002 0.000 1.073 22 A CA -0.741 51.297 52.037 0.001 0.000 0.700 22 A CB 1.171 20.171 19.000 0.001 0.000 1.296 22 A HN 0.429 nan 8.150 nan 0.000 0.405 23 L N 1.792 123.015 121.223 -0.000 0.000 2.290 23 L HA 0.491 4.824 4.340 -0.012 0.000 0.284 23 L C -0.587 176.281 176.870 -0.004 0.000 1.078 23 L CA -0.160 54.678 54.840 -0.002 0.000 0.815 23 L CB 0.413 42.469 42.059 -0.004 0.000 1.162 23 L HN 0.565 nan 8.230 nan 0.000 0.435 24 L N 5.226 126.446 121.223 -0.004 0.000 2.385 24 L HA 0.250 4.583 4.340 -0.012 0.000 0.281 24 L C -0.378 176.486 176.870 -0.011 0.000 1.106 24 L CA 0.042 54.877 54.840 -0.008 0.000 0.856 24 L CB 0.127 42.180 42.059 -0.010 0.000 1.186 24 L HN 0.589 nan 8.230 nan 0.000 0.453 25 D N 1.884 122.277 120.400 -0.011 0.000 2.440 25 D HA 0.107 4.740 4.640 -0.012 0.000 0.252 25 D C 1.158 177.451 176.300 -0.013 0.000 1.180 25 D CA -0.392 53.600 54.000 -0.013 0.000 0.894 25 D CB 1.485 42.277 40.800 -0.013 0.000 1.111 25 D HN 0.566 nan 8.370 nan 0.000 0.544 26 T N -0.241 114.305 114.554 -0.013 0.000 3.007 26 T HA 0.008 4.350 4.350 -0.012 0.000 0.270 26 T C 1.726 176.419 174.700 -0.011 0.000 1.107 26 T CA 0.804 62.898 62.100 -0.009 0.000 1.118 26 T CB 0.040 68.905 68.868 -0.006 0.000 0.889 26 T HN 0.298 nan 8.240 nan 0.000 0.506 27 G N 0.736 109.526 108.800 -0.016 0.000 2.813 27 G HA2 0.470 4.423 3.960 -0.012 0.000 0.209 27 G HA3 0.470 4.423 3.960 -0.012 0.000 0.209 27 G C 0.501 175.389 174.900 -0.019 0.000 1.150 27 G CA 0.047 45.135 45.100 -0.019 0.000 0.785 27 G HN 0.821 nan 8.290 nan 0.000 0.535 28 A N 0.556 123.367 122.820 -0.015 0.000 2.260 28 A HA 0.507 4.820 4.320 -0.012 0.000 0.308 28 A C 0.771 178.352 177.584 -0.005 0.000 1.254 28 A CA -0.455 51.574 52.037 -0.013 0.000 0.874 28 A CB 0.726 19.719 19.000 -0.011 0.000 1.153 28 A HN 0.057 nan 8.150 nan 0.000 0.527 29 D N 1.027 121.425 120.400 -0.002 0.000 2.117 29 D HA -0.055 4.578 4.640 -0.012 0.000 0.197 29 D C 0.039 176.346 176.300 0.011 0.000 0.987 29 D CA 1.621 55.624 54.000 0.005 0.000 0.829 29 D CB 0.270 41.076 40.800 0.010 0.000 0.961 29 D HN 0.638 nan 8.370 nan 0.000 0.460 30 D N -0.770 119.637 120.400 0.013 0.000 2.547 30 D HA 0.201 4.834 4.640 -0.012 0.000 0.231 30 D C -0.484 175.826 176.300 0.017 0.000 1.099 30 D CA -0.364 53.648 54.000 0.020 0.000 0.901 30 D CB 1.989 42.807 40.800 0.031 0.000 1.478 30 D HN -0.247 nan 8.370 nan 0.000 0.471 31 T N 0.700 115.266 114.554 0.021 0.000 2.851 31 T HA 0.347 4.689 4.350 -0.012 0.000 0.298 31 T C -0.015 174.698 174.700 0.023 0.000 0.977 31 T CA -0.213 61.898 62.100 0.018 0.000 1.126 31 T CB 0.596 69.476 68.868 0.019 0.000 0.916 31 T HN 0.045 nan 8.240 nan 0.000 0.529 32 V N 5.497 125.419 119.914 0.014 0.000 2.525 32 V HA 0.472 4.584 4.120 -0.012 0.000 0.299 32 V C -0.566 175.530 176.094 0.004 0.000 1.034 32 V CA -0.951 61.357 62.300 0.014 0.000 0.863 32 V CB 1.608 33.436 31.823 0.009 0.000 0.999 32 V HN 0.692 nan 8.190 nan 0.000 0.423 33 I N 3.462 124.032 120.570 0.001 0.000 2.603 33 I HA 0.429 4.592 4.170 -0.012 0.000 0.300 33 I C 0.678 176.784 176.117 -0.017 0.000 1.017 33 I CA -0.704 60.588 61.300 -0.012 0.000 1.098 33 I CB 2.119 40.105 38.000 -0.023 0.000 1.279 33 I HN 0.889 nan 8.210 nan 0.000 0.437 34 E N 4.730 124.918 120.200 -0.020 0.000 2.438 34 E HA 0.017 4.360 4.350 -0.012 0.000 0.261 34 E C -0.603 175.977 176.600 -0.034 0.000 1.103 34 E CA -0.467 55.919 56.400 -0.023 0.000 0.959 34 E CB 0.595 30.283 29.700 -0.020 0.000 0.958 34 E HN 0.332 nan 8.360 nan 0.000 0.447 35 E N 1.729 121.909 120.200 -0.034 0.000 2.480 35 E HA 0.022 4.365 4.350 -0.012 0.000 0.258 35 E C 0.156 176.724 176.600 -0.053 0.000 0.984 35 E CA 0.757 57.130 56.400 -0.046 0.000 0.930 35 E CB 0.194 29.869 29.700 -0.041 0.000 0.936 35 E HN 0.493 nan 8.360 nan 0.000 0.466 36 M N -0.928 118.628 119.600 -0.073 0.000 2.643 36 M HA 0.338 4.810 4.480 -0.012 0.000 0.276 36 M C -0.704 175.526 176.300 -0.117 0.000 1.200 36 M CA -1.006 54.244 55.300 -0.083 0.000 0.863 36 M CB 1.783 34.332 32.600 -0.086 0.000 1.711 36 M HN 0.191 nan 8.290 nan 0.000 0.492 37 S N 1.577 117.214 115.700 -0.105 0.000 2.562 37 S HA 0.832 5.295 4.470 -0.012 0.000 0.275 37 S C -0.666 173.807 174.600 -0.211 0.000 1.281 37 S CA -0.621 57.507 58.200 -0.121 0.000 1.045 37 S CB 0.882 64.052 63.200 -0.051 0.000 0.962 37 S HN 0.693 nan 8.310 nan 0.000 0.503 38 L N 2.073 123.087 121.223 -0.348 0.000 2.371 38 L HA 0.602 4.934 4.340 -0.012 0.000 0.262 38 L C -2.422 174.340 176.870 -0.179 0.000 1.006 38 L CA -2.505 52.082 54.840 -0.422 0.000 0.818 38 L CB 2.478 43.998 42.059 -0.898 0.000 1.354 38 L HN 0.522 nan 8.230 nan 0.000 0.415 39 P HA 0.430 nan 4.420 nan 0.000 0.276 39 P C 0.023 177.442 177.300 0.198 0.000 1.244 39 P CA 0.197 63.342 63.100 0.075 0.000 0.801 39 P CB 1.097 32.822 31.700 0.041 0.000 1.006 40 G N 0.722 109.650 108.800 0.213 0.000 2.698 40 G HA2 -0.148 3.805 3.960 -0.012 0.000 0.225 40 G HA3 -0.148 3.805 3.960 -0.012 0.000 0.225 40 G C -0.754 174.313 174.900 0.278 0.000 1.345 40 G CA -0.861 44.365 45.100 0.210 0.000 0.871 40 G HN 0.675 nan 8.290 nan 0.000 0.540 41 R N -0.111 120.481 120.500 0.154 0.000 2.582 41 R HA 0.510 4.843 4.340 -0.012 0.000 0.271 41 R C 0.359 176.669 176.300 0.017 0.000 1.078 41 R CA 0.570 56.682 56.100 0.020 0.000 1.127 41 R CB 0.746 31.016 30.300 -0.050 0.000 1.038 41 R HN 0.773 nan 8.270 nan 0.000 0.500 42 W N 0.652 121.801 121.300 -0.252 0.000 3.062 42 W HA 0.527 5.180 4.660 -0.012 0.000 0.336 42 W C -1.464 174.906 176.519 -0.249 0.000 1.224 42 W CA -1.119 55.956 57.345 -0.450 0.000 1.159 42 W CB 0.932 29.783 29.460 -1.014 0.000 1.454 42 W HN 0.528 nan 8.180 nan 0.000 0.569 43 K N 1.137 121.599 120.400 0.102 0.000 2.477 43 K HA 0.625 4.938 4.320 -0.012 0.000 0.255 43 K C -2.979 173.788 176.600 0.279 0.000 0.952 43 K CA -1.834 54.479 56.287 0.043 0.000 0.826 43 K CB 2.732 35.208 32.500 -0.040 0.000 1.331 43 K HN 0.002 nan 8.250 nan 0.000 0.437 44 P HA 0.189 nan 4.420 nan 0.000 0.277 44 P C -1.342 176.027 177.300 0.115 0.000 1.240 44 P CA -0.333 62.904 63.100 0.227 0.000 0.798 44 P CB 1.053 32.879 31.700 0.211 0.000 0.979 45 K N 1.322 121.779 120.400 0.096 0.000 2.551 45 K HA 0.536 4.849 4.320 -0.012 0.000 0.269 45 K C -1.171 175.480 176.600 0.085 0.000 0.949 45 K CA -0.741 55.592 56.287 0.078 0.000 0.849 45 K CB 1.599 34.145 32.500 0.076 0.000 1.411 45 K HN 0.335 nan 8.250 nan 0.000 0.432 46 M N 4.852 124.513 119.600 0.100 0.000 2.311 46 M HA 0.426 4.899 4.480 -0.012 0.000 0.325 46 M C -0.388 176.069 176.300 0.261 0.000 1.061 46 M CA -0.752 54.648 55.300 0.168 0.000 0.957 46 M CB 1.073 33.737 32.600 0.107 0.000 1.646 46 M HN 0.579 nan 8.290 nan 0.000 0.434 47 I N -0.248 120.474 120.570 0.253 0.000 2.530 47 I HA 0.968 5.131 4.170 -0.012 0.000 0.297 47 I C -0.014 176.081 176.117 -0.037 0.000 1.011 47 I CA -0.752 60.632 61.300 0.140 0.000 1.107 47 I CB 2.149 40.179 38.000 0.050 0.000 1.285 47 I HN 0.637 nan 8.210 nan 0.000 0.436 48 G N 2.515 111.100 108.800 -0.358 0.000 2.453 48 G HA2 0.820 4.773 3.960 -0.012 0.000 0.323 48 G HA3 0.820 4.773 3.960 -0.012 0.000 0.323 48 G C -0.572 174.027 174.900 -0.501 0.000 1.198 48 G CA -0.494 43.990 45.100 -1.026 0.000 0.959 48 G HN 1.162 nan 8.290 nan 0.000 0.482 49 G N -0.315 108.215 108.800 -0.450 0.000 2.510 49 G HA2 0.383 4.336 3.960 -0.012 0.000 0.277 49 G HA3 0.383 4.336 3.960 -0.012 0.000 0.277 49 G C -0.977 173.814 174.900 -0.181 0.000 1.223 49 G CA -0.831 44.128 45.100 -0.235 0.000 0.887 49 G HN 0.575 nan 8.290 nan 0.000 0.485 50 I N 2.087 122.590 120.570 -0.112 0.000 2.683 50 I HA 0.314 4.477 4.170 -0.012 0.000 0.286 50 I C 1.762 177.837 176.117 -0.069 0.000 1.175 50 I CA 2.152 63.407 61.300 -0.076 0.000 1.429 50 I CB 0.015 37.983 38.000 -0.053 0.000 1.371 50 I HN 1.683 nan 8.210 nan 0.000 0.569 51 G N 4.165 112.936 108.800 -0.049 0.000 2.225 51 G HA2 -0.078 3.874 3.960 -0.012 0.000 0.254 51 G HA3 -0.078 3.874 3.960 -0.012 0.000 0.254 51 G C 0.652 175.540 174.900 -0.019 0.000 0.988 51 G CA 0.169 45.253 45.100 -0.027 0.000 0.625 51 G HN 1.620 nan 8.290 nan 0.000 0.527 52 G N -1.310 107.450 108.800 -0.066 0.000 2.341 52 G HA2 0.360 4.313 3.960 -0.012 0.000 0.196 52 G HA3 0.360 4.313 3.960 -0.012 0.000 0.196 52 G C -0.448 174.349 174.900 -0.172 0.000 1.231 52 G CA -0.111 44.975 45.100 -0.024 0.000 1.155 52 G HN 1.102 nan 8.290 nan 0.000 0.529 53 F N 0.488 120.440 119.950 0.003 0.000 2.523 53 F HA 0.858 5.378 4.527 -0.012 0.000 0.329 53 F C 0.805 176.607 175.800 0.003 0.000 1.061 53 F CA -0.559 57.443 58.000 0.004 0.000 0.967 53 F CB 2.128 41.132 39.000 0.006 0.000 1.218 53 F HN 0.556 nan 8.300 nan 0.000 0.480 54 M N 2.757 122.463 119.600 0.177 0.000 2.395 54 M HA 0.357 4.830 4.480 -0.012 0.000 0.307 54 M C -1.195 175.174 176.300 0.115 0.000 1.091 54 M CA -0.731 54.633 55.300 0.107 0.000 0.919 54 M CB 1.818 34.446 32.600 0.047 0.000 1.662 54 M HN 0.610 nan 8.290 nan 0.000 0.440 55 K N 4.075 124.523 120.400 0.080 0.000 2.276 55 K HA 0.550 4.863 4.320 -0.012 0.000 0.283 55 K C -1.075 175.546 176.600 0.034 0.000 1.044 55 K CA -0.478 55.846 56.287 0.061 0.000 0.944 55 K CB 0.776 33.303 32.500 0.046 0.000 1.012 55 K HN 0.583 nan 8.250 nan 0.000 0.472 56 V N 0.816 120.751 119.914 0.034 0.000 3.141 56 V HA 0.612 4.725 4.120 -0.012 0.000 0.312 56 V C -0.992 175.094 176.094 -0.013 0.000 1.157 56 V CA -1.267 61.036 62.300 0.006 0.000 1.041 56 V CB 1.824 33.665 31.823 0.029 0.000 1.071 56 V HN 0.763 nan 8.190 nan 0.000 0.441 57 R N 1.478 121.929 120.500 -0.083 0.000 2.294 57 R HA 0.488 4.821 4.340 -0.012 0.000 0.319 57 R C -0.630 175.655 176.300 -0.025 0.000 0.984 57 R CA -0.428 55.578 56.100 -0.156 0.000 0.861 57 R CB 1.689 31.633 30.300 -0.593 0.000 1.104 57 R HN 0.885 nan 8.270 nan 0.000 0.451 58 Q N 3.457 123.270 119.800 0.023 0.000 2.340 58 Q HA 0.209 4.542 4.340 -0.012 0.000 0.259 58 Q C -1.473 174.523 176.000 -0.007 0.000 0.964 58 Q CA -0.467 55.372 55.803 0.059 0.000 0.900 58 Q CB 0.752 29.533 28.738 0.073 0.000 1.228 58 Q HN 0.514 nan 8.270 nan 0.000 0.449 59 Y N 2.349 122.720 120.300 0.118 0.000 2.352 59 Y HA 0.326 4.871 4.550 -0.008 0.000 0.339 59 Y C -0.151 175.795 175.900 0.078 0.000 0.992 59 Y CA -0.722 57.449 58.100 0.118 0.000 1.100 59 Y CB 1.487 40.000 38.460 0.088 0.000 1.192 59 Y HN 0.583 nan 8.280 nan 0.000 0.458 60 D N 2.018 122.539 120.400 0.203 0.000 2.268 60 D HA 0.208 4.841 4.640 -0.012 0.000 0.249 60 D C -0.451 175.920 176.300 0.117 0.000 1.008 60 D CA -0.426 53.651 54.000 0.128 0.000 0.939 60 D CB 1.306 42.156 40.800 0.083 0.000 1.170 60 D HN 0.577 nan 8.370 nan 0.000 0.468 61 Q N -0.124 119.725 119.800 0.081 0.000 2.460 61 Q HA -0.157 4.176 4.340 -0.012 0.000 0.311 61 Q C -0.630 175.407 176.000 0.061 0.000 1.396 61 Q CA 0.410 56.251 55.803 0.062 0.000 0.838 61 Q CB -0.927 27.844 28.738 0.055 0.000 1.140 61 Q HN 0.356 nan 8.270 nan 0.000 0.415 62 I N 1.140 121.746 120.570 0.059 0.000 2.377 62 I HA 0.398 4.561 4.170 -0.012 0.000 0.293 62 I C 0.802 176.934 176.117 0.024 0.000 0.987 62 I CA -0.726 60.596 61.300 0.036 0.000 1.185 62 I CB 1.313 39.330 38.000 0.029 0.000 1.341 62 I HN 0.165 nan 8.210 nan 0.000 0.455 63 I N 6.682 127.260 120.570 0.014 0.000 2.365 63 I HA 0.382 4.545 4.170 -0.012 0.000 0.291 63 I C -0.009 176.112 176.117 0.006 0.000 1.004 63 I CA -0.244 61.064 61.300 0.013 0.000 1.311 63 I CB 1.014 39.021 38.000 0.011 0.000 1.401 63 I HN 0.313 nan 8.210 nan 0.000 0.491 64 I N 5.313 125.890 120.570 0.012 0.000 2.545 64 I HA 0.307 4.470 4.170 -0.012 0.000 0.292 64 I C -0.283 175.846 176.117 0.021 0.000 1.040 64 I CA -0.682 60.624 61.300 0.010 0.000 1.068 64 I CB 2.265 40.271 38.000 0.010 0.000 1.251 64 I HN 0.581 nan 8.210 nan 0.000 0.424 65 E N 6.397 126.608 120.200 0.019 0.000 2.146 65 E HA 0.502 4.845 4.350 -0.012 0.000 0.282 65 E C -1.284 175.340 176.600 0.040 0.000 0.989 65 E CA -0.497 55.922 56.400 0.030 0.000 0.799 65 E CB 1.054 30.763 29.700 0.015 0.000 1.088 65 E HN 0.441 nan 8.360 nan 0.000 0.397 66 I N 4.089 124.702 120.570 0.071 0.000 2.390 66 I HA 0.300 4.462 4.170 -0.012 0.000 0.283 66 I C 0.358 176.550 176.117 0.124 0.000 1.016 66 I CA -0.499 60.844 61.300 0.072 0.000 1.151 66 I CB 1.658 39.689 38.000 0.051 0.000 1.293 66 I HN 0.770 nan 8.210 nan 0.000 0.458 67 A N 4.855 127.730 122.820 0.092 0.000 2.704 67 A HA -0.101 4.212 4.320 -0.012 0.000 0.299 67 A C 1.511 179.179 177.584 0.139 0.000 1.507 67 A CA 1.070 53.175 52.037 0.114 0.000 0.776 67 A CB -1.793 17.285 19.000 0.129 0.000 1.027 67 A HN 1.798 nan 8.150 nan 0.000 0.475 68 G N -2.611 106.221 108.800 0.054 0.000 2.195 68 G HA2 -0.210 3.742 3.960 -0.012 0.000 0.246 68 G HA3 -0.210 3.742 3.960 -0.012 0.000 0.246 68 G C -0.129 174.674 174.900 -0.162 0.000 0.984 68 G CA 0.826 45.886 45.100 -0.065 0.000 0.633 68 G HN 1.698 nan 8.290 nan 0.000 0.525 69 H N 0.880 119.951 119.070 0.002 0.000 2.504 69 H HA 0.576 5.131 4.556 -0.001 0.000 0.322 69 H C 0.274 175.603 175.328 0.002 0.000 1.055 69 H CA -0.462 55.587 56.048 0.003 0.000 1.231 69 H CB 1.071 30.835 29.762 0.003 0.000 1.417 69 H HN 0.179 nan 8.280 nan 0.000 0.472 70 K N 2.132 122.584 120.400 0.087 0.000 2.298 70 K HA 0.663 4.975 4.320 -0.012 0.000 0.280 70 K C -0.518 176.118 176.600 0.061 0.000 1.032 70 K CA -0.437 55.883 56.287 0.056 0.000 0.958 70 K CB 1.070 33.587 32.500 0.029 0.000 0.978 70 K HN 0.662 nan 8.250 nan 0.000 0.472 71 A N 3.223 126.070 122.820 0.045 0.000 2.572 71 A HA 0.658 4.971 4.320 -0.012 0.000 0.295 71 A C -1.546 176.055 177.584 0.028 0.000 1.072 71 A CA -0.764 51.294 52.037 0.036 0.000 0.691 71 A CB 1.190 20.210 19.000 0.034 0.000 1.291 71 A HN 0.757 nan 8.150 nan 0.000 0.404 72 I N 0.636 121.222 120.570 0.027 0.000 2.608 72 I HA 0.791 4.953 4.170 -0.012 0.000 0.295 72 I C 0.189 176.323 176.117 0.029 0.000 1.049 72 I CA 0.235 61.551 61.300 0.027 0.000 1.063 72 I CB 2.144 40.159 38.000 0.026 0.000 1.248 72 I HN 1.232 nan 8.210 nan 0.000 0.424 73 G N 3.522 112.343 108.800 0.035 0.000 2.325 73 G HA2 0.174 4.127 3.960 -0.012 0.000 0.295 73 G HA3 0.174 4.127 3.960 -0.012 0.000 0.295 73 G C -1.287 173.645 174.900 0.054 0.000 1.274 73 G CA -0.620 44.504 45.100 0.040 0.000 0.857 73 G HN 0.461 nan 8.290 nan 0.000 0.499 74 T N 0.323 114.911 114.554 0.057 0.000 2.901 74 T HA 0.488 4.830 4.350 -0.012 0.000 0.301 74 T C -0.095 174.652 174.700 0.078 0.000 1.012 74 T CA 0.140 62.287 62.100 0.077 0.000 1.135 74 T CB 1.162 70.071 68.868 0.068 0.000 0.936 74 T HN 0.638 nan 8.240 nan 0.000 0.539 75 V N 5.233 125.213 119.914 0.110 0.000 2.531 75 V HA 0.410 4.523 4.120 -0.012 0.000 0.301 75 V C -0.100 176.083 176.094 0.149 0.000 1.034 75 V CA -0.898 61.461 62.300 0.097 0.000 0.865 75 V CB 1.611 33.469 31.823 0.059 0.000 0.995 75 V HN 0.711 nan 8.190 nan 0.000 0.424 76 L N 4.987 126.272 121.223 0.103 0.000 2.334 76 L HA 0.674 5.007 4.340 -0.012 0.000 0.277 76 L C -0.560 176.361 176.870 0.085 0.000 1.075 76 L CA -0.688 54.214 54.840 0.103 0.000 0.804 76 L CB 1.632 43.730 42.059 0.065 0.000 1.174 76 L HN 0.331 nan 8.230 nan 0.000 0.438 77 V N 1.786 121.756 119.914 0.094 0.000 2.487 77 V HA 0.916 5.029 4.120 -0.012 0.000 0.298 77 V C 0.300 176.393 176.094 -0.002 0.000 1.028 77 V CA -0.276 62.048 62.300 0.040 0.000 0.860 77 V CB 1.466 33.324 31.823 0.057 0.000 0.991 77 V HN 0.999 nan 8.190 nan 0.000 0.427 78 G N 4.639 113.431 108.800 -0.013 0.000 2.488 78 G HA2 0.536 4.489 3.960 -0.012 0.000 0.301 78 G HA3 0.536 4.489 3.960 -0.012 0.000 0.301 78 G C -3.126 171.764 174.900 -0.017 0.000 1.339 78 G CA -0.653 44.435 45.100 -0.021 0.000 0.803 78 G HN 0.387 nan 8.290 nan 0.000 0.482 79 P HA 0.174 nan 4.420 nan 0.000 0.220 79 P C 0.295 177.591 177.300 -0.007 0.000 1.778 79 P CA 0.174 63.268 63.100 -0.011 0.000 0.912 79 P CB -0.123 31.572 31.700 -0.008 0.000 1.861 80 T N 2.355 116.904 114.554 -0.008 0.000 2.884 80 T HA 0.204 4.547 4.350 -0.012 0.000 0.298 80 T C -0.979 173.716 174.700 -0.009 0.000 0.998 80 T CA -1.531 60.565 62.100 -0.008 0.000 1.124 80 T CB 0.443 69.306 68.868 -0.008 0.000 0.931 80 T HN 0.118 nan 8.240 nan 0.000 0.531 81 P HA 0.155 nan 4.420 nan 0.000 0.236 81 P C 0.004 177.299 177.300 -0.007 0.000 1.177 81 P CA 0.275 63.371 63.100 -0.008 0.000 0.773 81 P CB 0.254 31.950 31.700 -0.007 0.000 0.878 82 V N 0.451 120.360 119.914 -0.008 0.000 2.808 82 V HA 0.351 4.464 4.120 -0.012 0.000 0.308 82 V C -1.281 174.809 176.094 -0.008 0.000 1.099 82 V CA -1.080 61.216 62.300 -0.007 0.000 0.920 82 V CB 2.133 33.952 31.823 -0.007 0.000 1.014 82 V HN -0.138 nan 8.190 nan 0.000 0.425 83 N N 5.909 124.605 118.700 -0.007 0.000 2.497 83 N HA 0.455 5.188 4.740 -0.012 0.000 0.268 83 N C -0.751 174.756 175.510 -0.005 0.000 1.171 83 N CA 0.255 53.301 53.050 -0.007 0.000 0.948 83 N CB 1.365 39.847 38.487 -0.007 0.000 1.069 83 N HN 0.608 nan 8.380 nan 0.000 0.460 84 I N 2.948 123.516 120.570 -0.004 0.000 2.447 84 I HA 0.274 4.437 4.170 -0.012 0.000 0.287 84 I C -0.309 175.807 176.117 -0.001 0.000 1.023 84 I CA -0.721 60.577 61.300 -0.004 0.000 1.083 84 I CB 1.749 39.746 38.000 -0.006 0.000 1.245 84 I HN 0.168 nan 8.210 nan 0.000 0.434 85 I N 5.593 126.162 120.570 -0.001 0.000 2.301 85 I HA 0.342 4.505 4.170 -0.012 0.000 0.292 85 I C 0.896 177.013 176.117 -0.001 0.000 1.046 85 I CA 0.126 61.427 61.300 0.000 0.000 1.282 85 I CB 0.504 38.504 38.000 -0.000 0.000 1.409 85 I HN 0.617 nan 8.210 nan 0.000 0.484 86 G N 5.793 114.594 108.800 0.002 0.000 2.557 86 G HA2 0.377 4.330 3.960 -0.012 0.000 0.302 86 G HA3 0.377 4.330 3.960 -0.012 0.000 0.302 86 G C 0.913 175.814 174.900 0.001 0.000 1.311 86 G CA -0.527 44.574 45.100 0.001 0.000 1.030 86 G HN 0.561 nan 8.290 nan 0.000 0.509 87 R N -0.428 120.072 120.500 0.001 0.000 2.105 87 R HA -0.161 4.172 4.340 -0.012 0.000 0.239 87 R C 2.386 178.688 176.300 0.003 0.000 1.135 87 R CA 1.760 57.860 56.100 0.000 0.000 0.967 87 R CB -0.399 29.902 30.300 0.001 0.000 0.861 87 R HN 0.807 nan 8.270 nan 0.000 0.442 88 N N 0.456 119.161 118.700 0.009 0.000 2.272 88 N HA -0.175 4.558 4.740 -0.012 0.000 0.185 88 N C 1.510 177.027 175.510 0.012 0.000 1.014 88 N CA 1.143 54.200 53.050 0.013 0.000 0.870 88 N CB -0.128 38.370 38.487 0.019 0.000 0.975 88 N HN 0.210 nan 8.380 nan 0.000 0.433 89 L N -0.497 120.732 121.223 0.009 0.000 2.470 89 L HA 0.217 4.549 4.340 -0.012 0.000 0.219 89 L C 2.080 178.948 176.870 -0.003 0.000 1.071 89 L CA -0.039 54.805 54.840 0.008 0.000 0.850 89 L CB -0.124 41.942 42.059 0.011 0.000 1.040 89 L HN 0.157 nan 8.230 nan 0.000 0.475 90 L N 0.286 121.504 121.223 -0.008 0.000 2.079 90 L HA -0.199 4.134 4.340 -0.012 0.000 0.210 90 L C 2.836 179.691 176.870 -0.025 0.000 1.081 90 L CA 1.985 56.812 54.840 -0.021 0.000 0.752 90 L CB -0.999 41.049 42.059 -0.018 0.000 0.896 90 L HN 0.459 nan 8.230 nan 0.000 0.433 91 T N -3.507 111.038 114.554 -0.014 0.000 2.759 91 T HA -0.222 4.121 4.350 -0.012 0.000 0.269 91 T C 1.803 176.495 174.700 -0.014 0.000 1.042 91 T CA 0.912 63.004 62.100 -0.013 0.000 1.140 91 T CB -0.234 68.632 68.868 -0.005 0.000 0.864 91 T HN 0.267 nan 8.240 nan 0.000 0.455 92 Q N 1.215 121.010 119.800 -0.008 0.000 2.297 92 Q HA 0.159 4.492 4.340 -0.012 0.000 0.204 92 Q C 2.383 178.380 176.000 -0.005 0.000 0.962 92 Q CA 0.966 56.770 55.803 0.001 0.000 0.879 92 Q CB -0.368 28.377 28.738 0.011 0.000 0.947 92 Q HN 0.907 nan 8.270 nan 0.000 0.462 93 I N -4.085 116.464 120.570 -0.035 0.000 3.883 93 I HA 0.370 4.533 4.170 -0.012 0.000 0.326 93 I C 0.777 176.816 176.117 -0.129 0.000 1.283 93 I CA 0.537 61.780 61.300 -0.095 0.000 1.161 93 I CB -0.046 37.854 38.000 -0.166 0.000 1.012 93 I HN 0.103 nan 8.210 nan 0.000 0.421 94 G N 1.882 110.641 108.800 -0.070 0.000 2.176 94 G HA2 -0.212 3.740 3.960 -0.012 0.000 0.252 94 G HA3 -0.212 3.740 3.960 -0.012 0.000 0.252 94 G C 0.331 175.191 174.900 -0.067 0.000 1.024 94 G CA 0.058 45.123 45.100 -0.057 0.000 0.755 94 G HN 0.948 nan 8.290 nan 0.000 0.507 95 A N 0.151 122.929 122.820 -0.070 0.000 2.401 95 A HA 0.811 5.123 4.320 -0.012 0.000 0.259 95 A C 0.812 178.375 177.584 -0.035 0.000 1.103 95 A CA 1.083 53.085 52.037 -0.059 0.000 0.789 95 A CB 0.499 19.465 19.000 -0.058 0.000 1.035 95 A HN 1.852 nan 8.150 nan 0.000 0.491 96 T N -0.173 114.364 114.554 -0.028 0.000 2.906 96 T HA 0.585 4.928 4.350 -0.012 0.000 0.295 96 T C -0.822 173.877 174.700 -0.002 0.000 1.075 96 T CA -0.700 61.390 62.100 -0.017 0.000 1.005 96 T CB 1.174 70.027 68.868 -0.025 0.000 1.136 96 T HN 0.691 nan 8.240 nan 0.000 0.498 97 L N 2.293 123.527 121.223 0.019 0.000 2.272 97 L HA 0.552 4.885 4.340 -0.012 0.000 0.289 97 L C -0.704 176.213 176.870 0.078 0.000 1.032 97 L CA -0.375 54.504 54.840 0.064 0.000 0.810 97 L CB 0.644 42.759 42.059 0.093 0.000 1.205 97 L HN 0.707 nan 8.230 nan 0.000 0.422 98 N N 5.720 124.473 118.700 0.088 0.000 2.314 98 N HA 0.659 5.392 4.740 -0.012 0.000 0.294 98 N C -1.271 174.330 175.510 0.151 0.000 1.029 98 N CA -0.156 52.902 53.050 0.014 0.000 0.845 98 N CB 2.125 40.605 38.487 -0.012 0.000 1.321 98 N HN 0.523 nan 8.380 nan 0.000 0.481 99 F N 0.000 119.930 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.519 4.527 -0.013 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574