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 2bf5_1_A DATA FIRST_RESID 11 DATA SEQUENCE NNVGPIIRAG DLVEPVIETA EIDNPGKEIT VEDRRAYVRI AAEGELILTR DATA SEQUENCE KTLEEQLGRP FNMQELEINL ASFAGQIQAD EDQIRFYFDK TM 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.404 175.510 -0.177 0.000 1.280 11 N CA 0.000 52.751 53.050 -0.499 0.000 0.885 11 N CB 0.000 37.933 38.487 -0.923 0.000 1.341 12 N N 0.863 119.517 118.700 -0.077 0.000 2.520 12 N HA 0.419 5.159 4.740 -0.000 0.000 0.273 12 N C 0.239 175.773 175.510 0.040 0.000 1.155 12 N CA -0.071 52.969 53.050 -0.015 0.000 0.967 12 N CB 2.192 40.664 38.487 -0.024 0.000 1.092 12 N HN 0.382 nan 8.380 nan 0.000 0.457 13 V N -2.065 117.882 119.914 0.054 0.000 3.114 13 V HA 1.041 5.161 4.120 -0.000 0.000 0.308 13 V C 0.250 176.330 176.094 -0.024 0.000 1.168 13 V CA -0.622 61.731 62.300 0.089 0.000 1.015 13 V CB 1.544 33.490 31.823 0.205 0.000 1.050 13 V HN 0.874 nan 8.190 nan 0.000 0.433 14 G N 1.441 110.128 108.800 -0.189 0.000 2.368 14 G HA2 0.409 4.369 3.960 -0.000 0.000 0.302 14 G HA3 0.409 4.369 3.960 -0.000 0.000 0.302 14 G C -3.594 170.780 174.900 -0.876 0.000 1.329 14 G CA -0.110 44.587 45.100 -0.672 0.000 0.935 14 G HN 0.850 nan 8.290 nan 0.000 0.590 15 P HA 0.590 nan 4.420 nan 0.000 0.276 15 P C -0.493 176.643 177.300 -0.274 0.000 1.244 15 P CA -0.358 62.409 63.100 -0.556 0.000 0.801 15 P CB 1.324 32.797 31.700 -0.377 0.000 1.006 16 I N 2.571 123.034 120.570 -0.178 0.000 2.410 16 I HA 0.317 4.487 4.170 -0.000 0.000 0.286 16 I C 0.144 176.149 176.117 -0.186 0.000 1.009 16 I CA -0.917 60.217 61.300 -0.277 0.000 1.111 16 I CB 1.344 39.047 38.000 -0.495 0.000 1.262 16 I HN 0.064 nan 8.210 nan 0.000 0.443 17 I N 6.037 126.517 120.570 -0.150 0.000 2.353 17 I HA 0.276 4.446 4.170 -0.000 0.000 0.293 17 I C 1.013 177.114 176.117 -0.026 0.000 0.992 17 I CA -0.272 60.995 61.300 -0.055 0.000 1.268 17 I CB 1.464 39.443 38.000 -0.036 0.000 1.387 17 I HN 0.657 nan 8.210 nan 0.000 0.478 18 R N 5.539 126.053 120.500 0.024 0.000 2.128 18 R HA 0.250 4.590 4.340 -0.000 0.000 0.211 18 R C 0.447 176.778 176.300 0.052 0.000 1.067 18 R CA 0.661 56.798 56.100 0.060 0.000 1.010 18 R CB -0.018 30.331 30.300 0.082 0.000 0.922 18 R HN 0.654 nan 8.270 nan 0.000 0.457 19 A N 0.255 123.103 122.820 0.046 0.000 2.350 19 A HA 0.476 4.796 4.320 -0.000 0.000 0.293 19 A C 1.205 178.808 177.584 0.032 0.000 1.231 19 A CA 0.056 52.118 52.037 0.043 0.000 0.883 19 A CB 0.430 19.460 19.000 0.050 0.000 1.133 19 A HN 0.477 nan 8.150 nan 0.000 0.533 20 G N 2.156 110.974 108.800 0.029 0.000 2.469 20 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 20 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 20 G C 1.011 175.920 174.900 0.016 0.000 1.136 20 G CA 1.285 46.397 45.100 0.021 0.000 0.759 20 G HN 0.850 nan 8.290 nan 0.000 0.562 21 D N 0.485 120.897 120.400 0.020 0.000 2.348 21 D HA -0.041 4.599 4.640 -0.000 0.000 0.216 21 D C 2.126 178.433 176.300 0.011 0.000 0.970 21 D CA 0.290 54.299 54.000 0.016 0.000 0.889 21 D CB -0.359 40.454 40.800 0.022 0.000 0.912 21 D HN 0.417 nan 8.370 nan 0.000 0.524 22 L N 0.067 121.299 121.223 0.015 0.000 2.554 22 L HA 0.070 4.410 4.340 -0.000 0.000 0.225 22 L C 2.350 179.210 176.870 -0.015 0.000 1.104 22 L CA -0.119 54.722 54.840 0.002 0.000 0.866 22 L CB 0.312 42.390 42.059 0.031 0.000 1.047 22 L HN -0.116 nan 8.230 nan 0.000 0.468 23 V N 0.559 120.467 119.914 -0.010 0.000 2.255 23 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 23 V C 2.546 178.624 176.094 -0.028 0.000 1.051 23 V CA 2.314 64.603 62.300 -0.019 0.000 1.018 23 V CB -0.299 31.517 31.823 -0.013 0.000 0.641 23 V HN 0.458 nan 8.190 nan 0.000 0.445 24 E N 0.474 120.659 120.200 -0.025 0.000 2.047 24 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 24 E C -0.107 176.469 176.600 -0.041 0.000 0.987 24 E CA 1.599 57.982 56.400 -0.028 0.000 0.799 24 E CB -1.346 28.341 29.700 -0.022 0.000 0.752 24 E HN 0.442 nan 8.360 nan 0.000 0.449 25 P HA -0.156 nan 4.420 nan 0.000 0.216 25 P C 1.388 178.636 177.300 -0.088 0.000 1.150 25 P CA 1.176 64.227 63.100 -0.081 0.000 0.843 25 P CB 0.025 31.658 31.700 -0.111 0.000 0.787 26 V N -0.698 119.172 119.914 -0.072 0.000 2.379 26 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 26 V C 2.392 178.458 176.094 -0.045 0.000 1.044 26 V CA 1.322 63.587 62.300 -0.058 0.000 1.036 26 V CB -0.994 30.805 31.823 -0.040 0.000 0.664 26 V HN 0.026 nan 8.190 nan 0.000 0.453 27 I N -0.075 120.469 120.570 -0.043 0.000 2.127 27 I HA -0.229 3.941 4.170 -0.000 0.000 0.241 27 I C 2.675 178.773 176.117 -0.032 0.000 1.075 27 I CA 1.498 62.776 61.300 -0.037 0.000 1.334 27 I CB -0.421 37.559 38.000 -0.033 0.000 1.040 27 I HN 0.307 nan 8.210 nan 0.000 0.405 28 E N 0.349 120.528 120.200 -0.035 0.000 2.110 28 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 28 E C 2.247 178.828 176.600 -0.032 0.000 0.988 28 E CA 1.588 57.969 56.400 -0.032 0.000 0.804 28 E CB -0.606 29.073 29.700 -0.035 0.000 0.745 28 E HN 0.467 nan 8.360 nan 0.000 0.458 29 T N 1.446 115.975 114.554 -0.042 0.000 2.746 29 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 29 T C 1.962 176.654 174.700 -0.012 0.000 1.039 29 T CA 1.602 63.681 62.100 -0.035 0.000 1.142 29 T CB -0.263 68.573 68.868 -0.054 0.000 0.866 29 T HN 0.298 nan 8.240 nan 0.000 0.444 30 A N 1.777 124.591 122.820 -0.010 0.000 1.908 30 A HA -0.178 4.141 4.320 -0.000 0.000 0.218 30 A C 2.300 179.884 177.584 0.001 0.000 1.181 30 A CA 1.504 53.542 52.037 0.002 0.000 0.627 30 A CB -0.434 18.560 19.000 -0.011 0.000 0.818 30 A HN 0.458 nan 8.150 nan 0.000 0.445 31 E N -0.431 119.764 120.200 -0.008 0.000 2.072 31 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 31 E C 2.022 178.620 176.600 -0.004 0.000 0.985 31 E CA 1.223 57.619 56.400 -0.007 0.000 0.801 31 E CB -0.284 29.409 29.700 -0.011 0.000 0.750 31 E HN 0.738 nan 8.360 nan 0.000 0.452 32 I N 1.404 121.970 120.570 -0.007 0.000 2.233 32 I HA -0.197 3.973 4.170 -0.000 0.000 0.243 32 I C 1.468 177.585 176.117 -0.000 0.000 1.093 32 I CA 1.003 62.300 61.300 -0.006 0.000 1.380 32 I CB -0.008 37.985 38.000 -0.012 0.000 1.067 32 I HN -0.123 nan 8.210 nan 0.000 0.413 33 D N 0.616 121.018 120.400 0.004 0.000 2.340 33 D HA 0.032 4.672 4.640 -0.000 0.000 0.220 33 D C 0.130 176.441 176.300 0.018 0.000 1.039 33 D CA 0.566 54.572 54.000 0.011 0.000 0.866 33 D CB -0.076 40.734 40.800 0.016 0.000 0.913 33 D HN 0.323 nan 8.370 nan 0.000 0.523 34 N N 1.688 120.398 118.700 0.017 0.000 2.765 34 N HA 0.144 4.884 4.740 -0.000 0.000 0.277 34 N C -2.721 172.796 175.510 0.013 0.000 1.750 34 N CA -0.871 52.191 53.050 0.020 0.000 0.827 34 N CB 2.016 40.521 38.487 0.029 0.000 1.200 34 N HN 0.042 nan 8.380 nan 0.000 0.494 35 P HA 0.060 nan 4.420 nan 0.000 0.268 35 P C 1.100 178.403 177.300 0.006 0.000 1.205 35 P CA 0.922 64.025 63.100 0.005 0.000 0.771 35 P CB 0.870 32.572 31.700 0.004 0.000 0.858 36 G N 2.325 111.127 108.800 0.003 0.000 2.284 36 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.261 36 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.261 36 G C 0.200 175.102 174.900 0.003 0.000 0.997 36 G CA 0.153 45.254 45.100 0.003 0.000 0.621 36 G HN 0.587 nan 8.290 nan 0.000 0.534 37 K N 1.338 121.742 120.400 0.006 0.000 2.298 37 K HA 0.364 4.684 4.320 -0.000 0.000 0.280 37 K C 0.492 177.093 176.600 0.001 0.000 1.032 37 K CA -0.340 55.950 56.287 0.006 0.000 0.958 37 K CB 1.050 33.558 32.500 0.013 0.000 0.978 37 K HN 0.428 nan 8.250 nan 0.000 0.472 38 E N 3.508 123.707 120.200 -0.002 0.000 2.417 38 E HA -0.034 4.316 4.350 -0.000 0.000 0.261 38 E C -0.650 175.945 176.600 -0.008 0.000 1.000 38 E CA -0.207 56.190 56.400 -0.006 0.000 0.919 38 E CB 0.462 30.157 29.700 -0.008 0.000 0.955 38 E HN 0.252 nan 8.360 nan 0.000 0.455 39 I N 4.533 125.096 120.570 -0.010 0.000 2.378 39 I HA 0.202 4.372 4.170 -0.000 0.000 0.291 39 I C -0.054 176.051 176.117 -0.020 0.000 0.992 39 I CA -0.530 60.761 61.300 -0.016 0.000 1.154 39 I CB 1.345 39.335 38.000 -0.016 0.000 1.315 39 I HN 0.462 nan 8.210 nan 0.000 0.448 40 T N 5.700 120.239 114.554 -0.025 0.000 2.797 40 T HA 0.626 4.976 4.350 -0.000 0.000 0.279 40 T C -0.105 174.575 174.700 -0.033 0.000 0.991 40 T CA -0.470 61.615 62.100 -0.025 0.000 0.979 40 T CB 2.136 70.990 68.868 -0.023 0.000 0.943 40 T HN 0.233 nan 8.240 nan 0.000 0.444 41 V N 3.431 123.328 119.914 -0.028 0.000 2.495 41 V HA 0.409 4.529 4.120 -0.000 0.000 0.298 41 V C -0.211 175.870 176.094 -0.022 0.000 1.031 41 V CA -0.849 61.432 62.300 -0.032 0.000 0.871 41 V CB 1.824 33.630 31.823 -0.029 0.000 0.988 41 V HN 0.868 nan 8.190 nan 0.000 0.432 42 E N 2.624 122.810 120.200 -0.023 0.000 2.101 42 E HA 0.293 4.643 4.350 -0.000 0.000 0.260 42 E C -1.197 175.406 176.600 0.004 0.000 0.897 42 E CA -0.437 55.960 56.400 -0.004 0.000 0.744 42 E CB 1.602 31.305 29.700 0.005 0.000 1.140 42 E HN 0.722 nan 8.360 nan 0.000 0.419 43 D N 2.696 123.101 120.400 0.008 0.000 2.316 43 D HA 0.107 4.747 4.640 -0.000 0.000 0.245 43 D C -0.685 175.634 176.300 0.032 0.000 1.171 43 D CA -0.244 53.764 54.000 0.014 0.000 0.856 43 D CB 0.525 41.329 40.800 0.007 0.000 1.090 43 D HN 0.114 nan 8.370 nan 0.000 0.476 44 R N 3.717 124.248 120.500 0.053 0.000 2.564 44 R HA 0.261 4.601 4.340 -0.000 0.000 0.284 44 R C -0.862 175.487 176.300 0.082 0.000 1.031 44 R CA -0.850 55.293 56.100 0.072 0.000 0.904 44 R CB 1.402 31.766 30.300 0.108 0.000 1.199 44 R HN 0.569 nan 8.270 nan 0.000 0.443 45 R N 2.417 122.953 120.500 0.059 0.000 2.504 45 R HA -0.034 4.306 4.340 -0.000 0.000 0.291 45 R C 0.380 176.731 176.300 0.085 0.000 0.974 45 R CA 1.591 57.724 56.100 0.055 0.000 1.077 45 R CB 0.160 30.482 30.300 0.035 0.000 0.926 45 R HN 0.828 nan 8.270 nan 0.000 0.407 46 A N 3.725 126.594 122.820 0.082 0.000 2.847 46 A HA -0.262 4.058 4.320 -0.000 0.000 0.263 46 A C -0.477 177.226 177.584 0.198 0.000 1.391 46 A CA 1.681 53.780 52.037 0.104 0.000 0.866 46 A CB -1.932 17.119 19.000 0.085 0.000 1.057 46 A HN 0.862 nan 8.150 nan 0.000 0.673 47 Y N -1.480 118.823 120.300 0.005 0.000 2.720 47 Y HA 0.433 4.983 4.550 -0.000 0.000 0.279 47 Y C -0.368 175.530 175.900 -0.003 0.000 1.013 47 Y CA -0.274 57.828 58.100 0.003 0.000 1.170 47 Y CB 0.876 39.336 38.460 0.000 0.000 1.150 47 Y HN 0.294 nan 8.280 nan 0.000 0.596 48 V N 4.207 124.069 119.914 -0.087 0.000 2.368 48 V HA 0.415 4.535 4.120 -0.000 0.000 0.266 48 V C 0.221 176.214 176.094 -0.168 0.000 1.045 48 V CA -0.434 61.816 62.300 -0.084 0.000 0.899 48 V CB 0.803 32.600 31.823 -0.043 0.000 1.006 48 V HN 0.401 nan 8.190 nan 0.000 0.470 49 R N 5.241 125.649 120.500 -0.154 0.000 2.340 49 R HA 0.621 4.961 4.340 -0.000 0.000 0.300 49 R C -0.820 175.409 176.300 -0.119 0.000 1.069 49 R CA -0.215 55.785 56.100 -0.166 0.000 0.984 49 R CB 0.983 31.211 30.300 -0.120 0.000 1.003 49 R HN 0.596 nan 8.270 nan 0.000 0.459 50 I N 2.109 122.594 120.570 -0.142 0.000 2.447 50 I HA 0.507 4.677 4.170 -0.000 0.000 0.287 50 I C -0.460 175.576 176.117 -0.135 0.000 1.023 50 I CA -0.476 60.753 61.300 -0.119 0.000 1.083 50 I CB 2.047 39.976 38.000 -0.118 0.000 1.245 50 I HN 0.656 nan 8.210 nan 0.000 0.434 51 A N 4.759 127.526 122.820 -0.088 0.000 2.539 51 A HA 1.000 5.320 4.320 -0.000 0.000 0.296 51 A C -1.336 176.226 177.584 -0.037 0.000 1.073 51 A CA -0.518 51.476 52.037 -0.072 0.000 0.700 51 A CB 1.954 20.919 19.000 -0.058 0.000 1.296 51 A HN 0.819 nan 8.150 nan 0.000 0.405 52 A N 0.417 123.227 122.820 -0.016 0.000 2.566 52 A HA 0.750 5.070 4.320 -0.000 0.000 0.292 52 A C -0.696 176.896 177.584 0.014 0.000 1.112 52 A CA -0.528 51.511 52.037 0.003 0.000 0.707 52 A CB 0.936 19.947 19.000 0.018 0.000 1.302 52 A HN 0.786 nan 8.150 nan 0.000 0.409 53 E N -0.057 120.146 120.200 0.005 0.000 2.344 53 E HA 0.390 4.740 4.350 -0.000 0.000 0.270 53 E C 1.242 177.862 176.600 0.033 0.000 1.021 53 E CA 1.272 57.669 56.400 -0.005 0.000 0.887 53 E CB 0.675 30.360 29.700 -0.025 0.000 0.997 53 E HN 1.400 nan 8.360 nan 0.000 0.429 54 G N 3.987 112.818 108.800 0.051 0.000 2.990 54 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.225 54 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.225 54 G C 0.317 175.347 174.900 0.216 0.000 1.304 54 G CA 0.707 45.887 45.100 0.135 0.000 0.816 54 G HN 0.582 nan 8.290 nan 0.000 0.528 55 E N -0.794 119.508 120.200 0.170 0.000 2.363 55 E HA 0.660 5.010 4.350 -0.000 0.000 0.281 55 E C -1.851 174.848 176.600 0.165 0.000 0.953 55 E CA -0.781 55.741 56.400 0.203 0.000 0.778 55 E CB 1.675 31.470 29.700 0.159 0.000 1.220 55 E HN 0.648 nan 8.360 nan 0.000 0.431 56 L N 5.906 127.260 121.223 0.218 0.000 2.491 56 L HA 0.547 4.887 4.340 -0.000 0.000 0.267 56 L C -1.515 175.507 176.870 0.254 0.000 0.971 56 L CA -0.502 54.455 54.840 0.194 0.000 0.857 56 L CB 1.077 43.229 42.059 0.154 0.000 1.226 56 L HN 0.592 nan 8.230 nan 0.000 0.408 57 I N 5.268 125.929 120.570 0.152 0.000 2.428 57 I HA 0.379 4.549 4.170 -0.000 0.000 0.296 57 I C -0.698 175.487 176.117 0.112 0.000 0.985 57 I CA -0.579 60.789 61.300 0.114 0.000 1.260 57 I CB 1.614 39.647 38.000 0.055 0.000 1.389 57 I HN 0.464 nan 8.210 nan 0.000 0.484 58 L N 5.511 126.798 121.223 0.108 0.000 2.372 58 L HA 0.403 4.743 4.340 -0.000 0.000 0.274 58 L C 0.104 177.007 176.870 0.054 0.000 0.988 58 L CA -0.644 54.246 54.840 0.085 0.000 0.833 58 L CB 1.756 43.891 42.059 0.127 0.000 1.236 58 L HN 0.601 nan 8.230 nan 0.000 0.410 59 T N -1.657 112.918 114.554 0.035 0.000 2.909 59 T HA 0.282 4.632 4.350 -0.000 0.000 0.286 59 T C 1.013 175.749 174.700 0.059 0.000 1.002 59 T CA -0.661 61.462 62.100 0.038 0.000 1.074 59 T CB 2.090 70.972 68.868 0.023 0.000 0.984 59 T HN 0.644 nan 8.240 nan 0.000 0.495 60 R N 1.307 121.870 120.500 0.105 0.000 2.091 60 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 60 R C 2.149 178.526 176.300 0.129 0.000 1.136 60 R CA 1.565 57.784 56.100 0.197 0.000 0.959 60 R CB -0.221 30.186 30.300 0.179 0.000 0.856 60 R HN 0.742 nan 8.270 nan 0.000 0.437 61 K N -0.829 119.613 120.400 0.070 0.000 2.032 61 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 61 K C 2.045 178.651 176.600 0.009 0.000 1.048 61 K CA 2.156 58.467 56.287 0.041 0.000 0.927 61 K CB -0.142 32.373 32.500 0.026 0.000 0.712 61 K HN 0.220 nan 8.250 nan 0.000 0.441 62 T N 1.824 116.373 114.554 -0.008 0.000 2.777 62 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 62 T C 1.891 176.538 174.700 -0.088 0.000 1.040 62 T CA 0.901 62.980 62.100 -0.035 0.000 1.141 62 T CB -0.137 68.715 68.868 -0.026 0.000 0.868 62 T HN 0.084 nan 8.240 nan 0.000 0.444 63 L N 0.724 121.858 121.223 -0.148 0.000 2.046 63 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 63 L C 2.762 179.416 176.870 -0.360 0.000 1.077 63 L CA 1.470 56.097 54.840 -0.354 0.000 0.747 63 L CB -0.431 41.228 42.059 -0.666 0.000 0.896 63 L HN 0.330 nan 8.230 nan 0.000 0.432 64 E N 0.302 120.394 120.200 -0.179 0.000 2.077 64 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 64 E C 1.998 178.576 176.600 -0.035 0.000 0.989 64 E CA 1.381 57.764 56.400 -0.029 0.000 0.800 64 E CB 0.086 29.843 29.700 0.095 0.000 0.746 64 E HN 0.489 nan 8.360 nan 0.000 0.452 65 E N -0.178 119.999 120.200 -0.039 0.000 2.106 65 E HA -0.190 4.159 4.350 -0.000 0.000 0.192 65 E C 2.274 178.847 176.600 -0.044 0.000 0.984 65 E CA 0.875 57.258 56.400 -0.029 0.000 0.806 65 E CB 0.055 29.742 29.700 -0.022 0.000 0.750 65 E HN 0.245 nan 8.360 nan 0.000 0.458 66 Q N 0.274 120.030 119.800 -0.074 0.000 2.124 66 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 66 Q C 2.280 178.238 176.000 -0.070 0.000 0.977 66 Q CA 1.046 56.804 55.803 -0.074 0.000 0.850 66 Q CB -0.136 28.544 28.738 -0.096 0.000 0.901 66 Q HN 0.364 nan 8.270 nan 0.000 0.429 67 L N -1.040 120.129 121.223 -0.089 0.000 2.270 67 L HA 0.050 4.390 4.340 -0.000 0.000 0.210 67 L C 1.276 178.137 176.870 -0.016 0.000 1.104 67 L CA 0.675 55.481 54.840 -0.056 0.000 0.804 67 L CB -0.257 41.763 42.059 -0.066 0.000 0.937 67 L HN 0.402 nan 8.230 nan 0.000 0.450 68 G N 1.003 109.797 108.800 -0.011 0.000 2.147 68 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.244 68 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.244 68 G C 0.070 174.981 174.900 0.019 0.000 1.005 68 G CA 0.591 45.693 45.100 0.003 0.000 0.713 68 G HN 0.502 nan 8.290 nan 0.000 0.515 69 R N -2.288 118.234 120.500 0.036 0.000 2.716 69 R HA 0.713 5.053 4.340 -0.000 0.000 0.271 69 R C -3.398 172.955 176.300 0.089 0.000 1.028 69 R CA -2.157 53.974 56.100 0.052 0.000 0.883 69 R CB -0.491 29.839 30.300 0.049 0.000 1.250 69 R HN 0.016 nan 8.270 nan 0.000 0.465 70 P HA 0.119 nan 4.420 nan 0.000 0.264 70 P C -1.389 176.012 177.300 0.168 0.000 1.183 70 P CA 0.291 63.450 63.100 0.098 0.000 0.763 70 P CB 0.180 31.910 31.700 0.051 0.000 0.807 71 F N 2.673 122.624 119.950 0.003 0.000 2.588 71 F HA 0.447 4.974 4.527 0.000 0.000 0.314 71 F C -1.274 174.527 175.800 0.002 0.000 1.134 71 F CA -0.720 57.282 58.000 0.003 0.000 0.961 71 F CB 1.592 40.595 39.000 0.005 0.000 1.239 71 F HN 0.144 nan 8.300 nan 0.000 0.448 72 N N 6.413 124.569 118.700 -0.906 0.000 2.314 72 N HA 0.239 4.979 4.740 -0.000 0.000 0.304 72 N C 0.727 175.640 175.510 -0.995 0.000 1.073 72 N CA -0.515 52.144 53.050 -0.652 0.000 0.822 72 N CB 1.769 40.043 38.487 -0.355 0.000 1.280 72 N HN 0.731 nan 8.380 nan 0.000 0.489 73 M N 1.276 120.604 119.600 -0.454 0.000 2.260 73 M HA -0.185 4.295 4.480 -0.000 0.000 0.261 73 M C 1.785 177.980 176.300 -0.175 0.000 1.066 73 M CA 1.312 56.496 55.300 -0.194 0.000 1.082 73 M CB -1.082 31.494 32.600 -0.039 0.000 1.388 73 M HN 0.680 nan 8.290 nan 0.000 0.419 74 Q N 0.839 120.515 119.800 -0.207 0.000 2.152 74 Q HA -0.240 4.099 4.340 -0.000 0.000 0.206 74 Q C 1.766 177.704 176.000 -0.103 0.000 0.985 74 Q CA 1.932 57.659 55.803 -0.126 0.000 0.863 74 Q CB -0.222 28.446 28.738 -0.117 0.000 0.904 74 Q HN 0.704 nan 8.270 nan 0.000 0.422 75 E N -0.412 119.666 120.200 -0.203 0.000 2.106 75 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 75 E C 2.115 178.783 176.600 0.115 0.000 0.984 75 E CA 0.795 57.157 56.400 -0.063 0.000 0.806 75 E CB -0.041 29.594 29.700 -0.108 0.000 0.750 75 E HN 0.290 nan 8.360 nan 0.000 0.458 76 L N 1.452 122.800 121.223 0.209 0.000 2.005 76 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 76 L C 1.815 178.772 176.870 0.145 0.000 1.072 76 L CA 1.920 56.914 54.840 0.256 0.000 0.744 76 L CB -0.420 41.841 42.059 0.337 0.000 0.895 76 L HN 0.070 nan 8.230 nan 0.000 0.433 77 E N -0.415 119.843 120.200 0.096 0.000 2.077 77 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 77 E C 2.233 178.881 176.600 0.080 0.000 0.989 77 E CA 1.668 58.112 56.400 0.074 0.000 0.800 77 E CB -0.269 29.446 29.700 0.026 0.000 0.746 77 E HN 0.569 nan 8.360 nan 0.000 0.452 78 I N 1.057 121.662 120.570 0.059 0.000 3.001 78 I HA -0.124 4.046 4.170 -0.000 0.000 0.268 78 I C 0.839 176.998 176.117 0.070 0.000 1.267 78 I CA 0.666 61.999 61.300 0.056 0.000 1.472 78 I CB 0.234 38.253 38.000 0.032 0.000 1.089 78 I HN 0.021 nan 8.210 nan 0.000 0.468 79 N N 0.478 119.228 118.700 0.083 0.000 2.214 79 N HA 0.232 4.972 4.740 -0.000 0.000 0.214 79 N C -0.275 175.288 175.510 0.088 0.000 1.132 79 N CA 0.001 53.100 53.050 0.083 0.000 0.856 79 N CB 0.624 39.162 38.487 0.085 0.000 1.020 79 N HN 0.255 nan 8.380 nan 0.000 0.509 80 L N 0.951 122.240 121.223 0.109 0.000 2.313 80 L HA 0.236 4.576 4.340 -0.000 0.000 0.282 80 L C 1.527 178.467 176.870 0.118 0.000 1.092 80 L CA -0.374 54.541 54.840 0.125 0.000 0.831 80 L CB 1.207 43.391 42.059 0.208 0.000 1.159 80 L HN 0.028 nan 8.230 nan 0.000 0.442 81 A N 2.656 125.522 122.820 0.078 0.000 1.929 81 A HA 0.059 4.378 4.320 -0.000 0.000 0.216 81 A C 1.108 178.761 177.584 0.115 0.000 1.176 81 A CA 1.345 53.449 52.037 0.112 0.000 0.628 81 A CB 0.139 19.227 19.000 0.146 0.000 0.816 81 A HN 0.689 nan 8.150 nan 0.000 0.444 82 S N -3.175 112.562 115.700 0.062 0.000 2.671 82 S HA 0.613 5.082 4.470 -0.000 0.000 0.270 82 S C -1.702 172.971 174.600 0.121 0.000 1.166 82 S CA -0.112 58.105 58.200 0.028 0.000 0.868 82 S CB 0.209 63.400 63.200 -0.015 0.000 1.190 82 S HN 1.292 nan 8.310 nan 0.000 0.494 83 F N -0.468 119.479 119.950 -0.005 0.000 2.741 83 F HA 0.905 5.432 4.527 -0.000 0.000 0.311 83 F C -0.762 175.034 175.800 -0.007 0.000 1.149 83 F CA -0.759 57.217 58.000 -0.041 0.000 0.930 83 F CB 0.910 39.977 39.000 0.112 0.000 1.312 83 F HN 0.753 nan 8.300 nan 0.000 0.450 84 A N 1.469 124.393 122.820 0.173 0.000 2.324 84 A HA 0.916 5.236 4.320 -0.000 0.000 0.330 84 A C 0.424 178.191 177.584 0.305 0.000 1.165 84 A CA -0.227 51.890 52.037 0.134 0.000 0.813 84 A CB 0.315 19.346 19.000 0.052 0.000 1.197 84 A HN 2.663 nan 8.150 nan 0.000 0.484 85 G N 0.813 109.753 108.800 0.234 0.000 2.698 85 G HA2 0.071 4.030 3.960 -0.000 0.000 0.225 85 G HA3 0.071 4.030 3.960 -0.000 0.000 0.225 85 G C -0.802 174.214 174.900 0.194 0.000 1.345 85 G CA -0.500 44.718 45.100 0.196 0.000 0.871 85 G HN 0.977 nan 8.290 nan 0.000 0.540 86 Q N -0.592 119.121 119.800 -0.146 0.000 2.205 86 Q HA 0.724 5.064 4.340 -0.000 0.000 0.249 86 Q C 0.688 176.525 176.000 -0.272 0.000 0.948 86 Q CA -0.494 55.150 55.803 -0.265 0.000 0.895 86 Q CB 1.675 29.969 28.738 -0.739 0.000 1.249 86 Q HN 1.200 nan 8.270 nan 0.000 0.458 87 I N -2.122 118.355 120.570 -0.154 0.000 2.569 87 I HA 0.516 4.686 4.170 -0.000 0.000 0.296 87 I C -0.685 175.434 176.117 0.003 0.000 1.028 87 I CA -0.986 60.177 61.300 -0.227 0.000 1.082 87 I CB 1.881 39.528 38.000 -0.588 0.000 1.264 87 I HN 0.294 nan 8.210 nan 0.000 0.429 88 Q N 4.272 124.086 119.800 0.023 0.000 2.331 88 Q HA 0.816 5.156 4.340 -0.000 0.000 0.267 88 Q C -1.048 174.879 176.000 -0.122 0.000 1.006 88 Q CA -0.831 54.962 55.803 -0.016 0.000 0.818 88 Q CB 2.478 31.209 28.738 -0.012 0.000 1.276 88 Q HN 0.912 nan 8.270 nan 0.000 0.450 89 A N 2.657 125.410 122.820 -0.111 0.000 2.486 89 A HA 0.756 5.076 4.320 -0.000 0.000 0.300 89 A C -1.472 176.066 177.584 -0.077 0.000 1.048 89 A CA -0.578 51.385 52.037 -0.124 0.000 0.696 89 A CB 1.346 20.252 19.000 -0.157 0.000 1.278 89 A HN 0.801 nan 8.150 nan 0.000 0.405 90 D N -0.249 120.113 120.400 -0.064 0.000 3.009 90 D HA 0.223 4.863 4.640 -0.000 0.000 0.318 90 D C 0.608 176.885 176.300 -0.038 0.000 1.273 90 D CA 0.185 54.158 54.000 -0.046 0.000 1.001 90 D CB -0.166 40.611 40.800 -0.039 0.000 1.411 90 D HN 0.473 nan 8.370 nan 0.000 0.577 91 E N -0.703 119.479 120.200 -0.030 0.000 2.358 91 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 91 E C 0.066 176.660 176.600 -0.010 0.000 1.010 91 E CA 0.806 57.189 56.400 -0.028 0.000 0.856 91 E CB -0.168 29.516 29.700 -0.027 0.000 0.795 91 E HN 0.300 nan 8.360 nan 0.000 0.504 92 D N 0.610 121.006 120.400 -0.005 0.000 2.380 92 D HA 0.028 4.668 4.640 -0.000 0.000 0.212 92 D C 0.688 177.000 176.300 0.020 0.000 1.021 92 D CA 0.662 54.668 54.000 0.011 0.000 0.884 92 D CB 0.507 41.308 40.800 0.001 0.000 1.001 92 D HN 0.447 nan 8.370 nan 0.000 0.506 93 Q N -0.579 119.222 119.800 0.002 0.000 2.756 93 Q HA 0.452 4.792 4.340 -0.000 0.000 0.295 93 Q C -1.745 174.226 176.000 -0.048 0.000 0.903 93 Q CA -0.801 55.001 55.803 -0.002 0.000 0.768 93 Q CB 1.666 30.398 28.738 -0.010 0.000 1.472 93 Q HN 0.016 nan 8.270 nan 0.000 0.416 94 I N 0.674 121.199 120.570 -0.075 0.000 2.509 94 I HA 0.575 4.745 4.170 -0.000 0.000 0.293 94 I C -1.350 174.626 176.117 -0.235 0.000 1.020 94 I CA -0.925 60.242 61.300 -0.222 0.000 1.088 94 I CB 1.832 39.636 38.000 -0.326 0.000 1.267 94 I HN 0.738 nan 8.210 nan 0.000 0.430 95 R N 7.053 127.384 120.500 -0.283 0.000 2.360 95 R HA 0.432 4.772 4.340 -0.000 0.000 0.318 95 R C -1.892 174.291 176.300 -0.196 0.000 0.950 95 R CA -0.530 55.494 56.100 -0.127 0.000 0.837 95 R CB 0.831 31.106 30.300 -0.041 0.000 1.165 95 R HN 0.452 nan 8.270 nan 0.000 0.458 96 F N 5.571 125.577 119.950 0.094 0.000 2.410 96 F HA 0.323 4.850 4.527 -0.000 0.000 0.348 96 F C -0.031 175.908 175.800 0.232 0.000 1.106 96 F CA -0.128 57.930 58.000 0.096 0.000 1.163 96 F CB 0.703 39.727 39.000 0.040 0.000 1.129 96 F HN 0.437 nan 8.300 nan 0.000 0.516 97 Y N 1.251 121.676 120.300 0.207 0.000 2.609 97 Y HA 0.586 5.135 4.550 -0.000 0.000 0.336 97 Y C -1.862 174.164 175.900 0.210 0.000 1.129 97 Y CA -2.391 55.817 58.100 0.181 0.000 1.040 97 Y CB 0.857 39.377 38.460 0.100 0.000 1.310 97 Y HN 0.447 nan 8.280 nan 0.000 0.460 98 F N 3.210 123.244 119.950 0.140 0.000 2.404 98 F HA 0.472 4.999 4.527 -0.000 0.000 0.345 98 F C -0.651 175.217 175.800 0.112 0.000 1.110 98 F CA -0.273 57.760 58.000 0.055 0.000 1.130 98 F CB 0.895 39.940 39.000 0.075 0.000 1.129 98 F HN 0.672 nan 8.300 nan 0.000 0.500 99 D N 5.920 125.879 120.400 -0.735 0.000 2.471 99 D HA 0.130 4.770 4.640 -0.000 0.000 0.245 99 D C 0.567 176.393 176.300 -0.789 0.000 1.116 99 D CA -0.328 53.386 54.000 -0.477 0.000 0.853 99 D CB 1.644 42.327 40.800 -0.195 0.000 1.123 99 D HN 0.757 nan 8.370 nan 0.000 0.540 100 K N 1.528 121.596 120.400 -0.554 0.000 2.280 100 K HA -0.111 4.209 4.320 -0.000 0.000 0.202 100 K C 1.467 177.978 176.600 -0.148 0.000 1.047 100 K CA 1.502 57.619 56.287 -0.284 0.000 0.942 100 K CB 0.249 32.793 32.500 0.073 0.000 0.739 100 K HN 0.443 nan 8.250 nan 0.000 0.457 101 T N -1.997 112.474 114.554 -0.139 0.000 3.100 101 T HA 0.165 4.514 4.350 -0.000 0.000 0.253 101 T C 0.858 175.510 174.700 -0.080 0.000 1.118 101 T CA -0.134 61.923 62.100 -0.072 0.000 1.058 101 T CB 0.017 68.859 68.868 -0.042 0.000 0.953 101 T HN -0.010 nan 8.240 nan 0.000 0.515 102 M N 0.000 119.520 119.600 -0.133 0.000 2.572 102 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 102 M CA 0.000 55.239 55.300 -0.101 0.000 0.988 102 M CB 0.000 32.527 32.600 -0.122 0.000 1.302 102 M HN 0.000 nan 8.290 nan 0.000 0.411