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 2qbe_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.245 176.300 -0.091 0.000 1.140 1 M CA 0.000 55.175 55.300 -0.208 0.000 0.988 1 M CB 0.000 32.384 32.600 -0.360 0.000 1.302 2 F N 0.376 120.305 119.950 -0.034 0.000 2.460 2 F HA -0.097 4.430 4.527 -0.000 0.000 0.328 2 F C 0.501 176.280 175.800 -0.035 0.000 1.081 2 F CA 1.261 59.248 58.000 -0.021 0.000 1.136 2 F CB -2.165 36.795 39.000 -0.067 0.000 1.527 2 F HN 0.704 nan 8.300 nan 0.000 0.806 3 T N 0.133 114.780 114.554 0.156 0.000 2.904 3 T HA 0.767 5.117 4.350 -0.000 0.000 0.290 3 T C 0.163 174.922 174.700 0.098 0.000 1.018 3 T CA -0.686 61.463 62.100 0.082 0.000 1.075 3 T CB 2.047 70.944 68.868 0.047 0.000 0.986 3 T HN 0.376 nan 8.240 nan 0.000 0.523 4 I N 3.232 123.839 120.570 0.062 0.000 2.560 4 I HA 0.186 4.356 4.170 -0.000 0.000 0.278 4 I C -0.206 175.937 176.117 0.043 0.000 1.089 4 I CA -1.051 60.292 61.300 0.072 0.000 1.086 4 I CB 1.183 39.241 38.000 0.097 0.000 1.202 4 I HN 0.739 nan 8.210 nan 0.000 0.471 5 N N 5.936 124.655 118.700 0.032 0.000 2.454 5 N HA 0.261 5.001 4.740 -0.000 0.000 0.285 5 N C -0.272 175.237 175.510 -0.001 0.000 1.233 5 N CA -0.067 52.991 53.050 0.014 0.000 1.036 5 N CB 0.853 39.346 38.487 0.011 0.000 1.423 5 N HN 0.513 nan 8.380 nan 0.000 0.495 6 A N 1.545 124.365 122.820 0.000 0.000 2.344 6 A HA 0.774 5.094 4.320 -0.000 0.000 0.307 6 A C -0.116 177.459 177.584 -0.016 0.000 1.151 6 A CA -0.673 51.352 52.037 -0.020 0.000 0.842 6 A CB 1.608 20.606 19.000 -0.003 0.000 1.350 6 A HN 0.694 nan 8.150 nan 0.000 0.459 7 E N -0.573 119.612 120.200 -0.026 0.000 2.388 7 E HA 0.418 4.768 4.350 -0.000 0.000 0.280 7 E C -1.626 174.965 176.600 -0.016 0.000 1.019 7 E CA -0.829 55.562 56.400 -0.015 0.000 0.806 7 E CB 0.976 30.668 29.700 -0.015 0.000 1.246 7 E HN 0.406 nan 8.360 nan 0.000 0.443 8 V N 2.380 122.291 119.914 -0.005 0.000 2.788 8 V HA 0.052 4.172 4.120 -0.000 0.000 0.307 8 V C 0.966 177.058 176.094 -0.004 0.000 1.069 8 V CA 0.195 62.495 62.300 0.000 0.000 1.173 8 V CB -0.061 31.767 31.823 0.007 0.000 0.925 8 V HN 0.537 nan 8.190 nan 0.000 0.492 9 R N 3.388 123.887 120.500 -0.001 0.000 2.582 9 R HA 0.189 4.529 4.340 -0.000 0.000 0.271 9 R C 1.235 177.537 176.300 0.004 0.000 1.078 9 R CA -0.537 55.562 56.100 -0.001 0.000 1.127 9 R CB 0.857 31.160 30.300 0.004 0.000 1.038 9 R HN 0.688 nan 8.270 nan 0.000 0.500 10 K N 1.146 121.548 120.400 0.003 0.000 2.186 10 K HA -0.081 4.239 4.320 -0.000 0.000 0.202 10 K C -0.200 176.403 176.600 0.006 0.000 1.052 10 K CA 1.242 57.531 56.287 0.004 0.000 0.965 10 K CB 0.447 32.949 32.500 0.003 0.000 0.746 10 K HN 0.573 nan 8.250 nan 0.000 0.457 11 E N -0.917 119.287 120.200 0.007 0.000 2.437 11 E HA 0.201 4.551 4.350 -0.000 0.000 0.253 11 E C -1.349 175.259 176.600 0.012 0.000 0.905 11 E CA -0.948 55.457 56.400 0.009 0.000 0.871 11 E CB 1.303 31.008 29.700 0.007 0.000 1.649 11 E HN 0.148 nan 8.360 nan 0.000 0.422 12 Q N -0.653 119.154 119.800 0.012 0.000 2.630 12 Q HA 0.669 5.009 4.340 -0.000 0.000 0.295 12 Q C -0.398 175.607 176.000 0.009 0.000 0.944 12 Q CA -0.319 55.493 55.803 0.014 0.000 0.766 12 Q CB 1.572 30.319 28.738 0.015 0.000 1.471 12 Q HN 0.862 nan 8.270 nan 0.000 0.416 13 G N 0.786 109.590 108.800 0.007 0.000 2.592 13 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.684 13 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.684 13 G C -0.061 174.839 174.900 0.000 0.000 1.291 13 G CA -0.119 44.980 45.100 -0.001 0.000 0.891 13 G HN 0.863 nan 8.290 nan 0.000 0.544 14 K N -0.219 120.178 120.400 -0.005 0.000 2.001 14 K HA -0.116 4.204 4.320 -0.000 0.000 0.214 14 K C 2.758 179.360 176.600 0.002 0.000 1.050 14 K CA 2.930 59.214 56.287 -0.004 0.000 0.934 14 K CB -0.961 31.535 32.500 -0.007 0.000 0.718 14 K HN 1.006 nan 8.250 nan 0.000 0.443 15 G N 0.354 109.155 108.800 0.002 0.000 2.679 15 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.217 15 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.217 15 G C 1.552 176.457 174.900 0.008 0.000 1.267 15 G CA 1.687 46.790 45.100 0.004 0.000 0.799 15 G HN 0.525 nan 8.290 nan 0.000 0.606 16 A N 0.338 123.163 122.820 0.009 0.000 1.859 16 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 16 A C 2.720 180.314 177.584 0.018 0.000 1.209 16 A CA 2.942 54.986 52.037 0.012 0.000 0.639 16 A CB -1.137 17.870 19.000 0.012 0.000 0.835 16 A HN 0.428 nan 8.150 nan 0.000 0.450 17 S N -0.725 114.989 115.700 0.023 0.000 2.380 17 S HA -0.299 4.171 4.470 -0.000 0.000 0.229 17 S C 2.094 176.715 174.600 0.035 0.000 1.050 17 S CA 2.073 60.295 58.200 0.036 0.000 1.100 17 S CB -0.422 62.799 63.200 0.035 0.000 0.984 17 S HN 0.593 nan 8.310 nan 0.000 0.434 18 R N 0.876 121.389 120.500 0.022 0.000 2.091 18 R HA 0.033 4.373 4.340 -0.000 0.000 0.238 18 R C 2.538 178.848 176.300 0.018 0.000 1.136 18 R CA 1.293 57.404 56.100 0.018 0.000 0.959 18 R CB -0.137 30.169 30.300 0.011 0.000 0.856 18 R HN 0.327 nan 8.270 nan 0.000 0.437 19 R N -0.299 120.210 120.500 0.015 0.000 2.096 19 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 19 R C 2.279 178.588 176.300 0.015 0.000 1.127 19 R CA 1.269 57.377 56.100 0.013 0.000 0.968 19 R CB -0.397 29.909 30.300 0.010 0.000 0.861 19 R HN 0.222 nan 8.270 nan 0.000 0.440 20 L N 0.661 121.897 121.223 0.021 0.000 2.046 20 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 20 L C 2.379 179.269 176.870 0.034 0.000 1.077 20 L CA 1.524 56.379 54.840 0.025 0.000 0.747 20 L CB -0.148 41.928 42.059 0.030 0.000 0.896 20 L HN 0.102 nan 8.230 nan 0.000 0.432 21 R N -0.665 119.859 120.500 0.040 0.000 2.285 21 R HA -0.047 4.293 4.340 -0.000 0.000 0.213 21 R C 2.121 178.418 176.300 -0.006 0.000 1.068 21 R CA 0.805 56.921 56.100 0.026 0.000 1.004 21 R CB -0.387 29.926 30.300 0.022 0.000 0.873 21 R HN 0.351 nan 8.270 nan 0.000 0.467 22 A N 1.247 124.069 122.820 0.003 0.000 2.015 22 A HA 0.036 4.356 4.320 -0.000 0.000 0.219 22 A C 1.788 179.372 177.584 -0.001 0.000 1.163 22 A CA 1.433 53.468 52.037 -0.003 0.000 0.646 22 A CB 0.040 19.042 19.000 0.003 0.000 0.806 22 A HN 0.296 nan 8.150 nan 0.000 0.448 23 A N -1.313 121.513 122.820 0.009 0.000 2.713 23 A HA 0.495 4.815 4.320 -0.000 0.000 0.296 23 A C 0.634 178.239 177.584 0.035 0.000 1.255 23 A CA 0.366 52.413 52.037 0.017 0.000 0.955 23 A CB -0.414 18.595 19.000 0.016 0.000 1.149 23 A HN 0.451 nan 8.150 nan 0.000 0.538 24 N N -0.105 118.613 118.700 0.029 0.000 1.961 24 N HA -0.232 4.508 4.740 -0.000 0.000 0.215 24 N C 0.121 175.730 175.510 0.165 0.000 0.579 24 N CA 2.179 55.275 53.050 0.076 0.000 4.210 24 N CB -1.345 37.232 38.487 0.150 0.000 0.734 24 N HN 0.594 nan 8.380 nan 0.000 0.239 25 K N 1.774 122.236 120.400 0.104 0.000 2.321 25 K HA -0.045 4.275 4.320 -0.000 0.000 0.266 25 K C -0.421 176.211 176.600 0.053 0.000 1.215 25 K CA 0.560 56.867 56.287 0.033 0.000 1.225 25 K CB -0.922 31.568 32.500 -0.017 0.000 0.827 25 K HN 0.357 nan 8.250 nan 0.000 0.478 26 F N 3.619 123.592 119.950 0.039 0.000 2.399 26 F HA 0.541 5.068 4.527 -0.000 0.000 0.334 26 F C -2.188 173.622 175.800 0.017 0.000 1.097 26 F CA -3.338 54.677 58.000 0.025 0.000 1.076 26 F CB 0.337 39.362 39.000 0.043 0.000 1.162 26 F HN 0.323 nan 8.300 nan 0.000 0.495 27 P HA 0.476 nan 4.420 nan 0.000 0.274 27 P C -0.990 176.335 177.300 0.042 0.000 1.260 27 P CA -0.001 63.141 63.100 0.069 0.000 0.793 27 P CB 1.415 33.215 31.700 0.166 0.000 1.048 28 A N -0.386 122.412 122.820 -0.036 0.000 2.415 28 A HA 0.633 4.953 4.320 -0.000 0.000 0.294 28 A C -1.737 175.799 177.584 -0.079 0.000 1.019 28 A CA -0.444 51.417 52.037 -0.292 0.000 0.603 28 A CB 0.183 18.930 19.000 -0.421 0.000 1.382 28 A HN 0.449 nan 8.150 nan 0.000 0.483 29 I N -2.184 118.327 120.570 -0.099 0.000 2.913 29 I HA 0.725 4.895 4.170 -0.000 0.000 0.302 29 I C -0.884 175.269 176.117 0.059 0.000 1.246 29 I CA -0.735 60.617 61.300 0.086 0.000 1.010 29 I CB 1.773 39.940 38.000 0.279 0.000 1.259 29 I HN 0.496 nan 8.210 nan 0.000 0.434 30 I N 4.621 125.254 120.570 0.105 0.000 2.595 30 I HA 0.370 4.540 4.170 -0.000 0.000 0.275 30 I C -1.108 175.045 176.117 0.059 0.000 1.092 30 I CA -0.559 60.771 61.300 0.050 0.000 1.145 30 I CB 0.341 38.396 38.000 0.093 0.000 1.276 30 I HN 0.659 nan 8.210 nan 0.000 0.497 31 Y N 3.416 123.769 120.300 0.088 0.000 2.568 31 Y HA 0.990 5.540 4.550 -0.000 0.000 0.327 31 Y C 0.549 176.484 175.900 0.059 0.000 1.163 31 Y CA -0.916 57.223 58.100 0.064 0.000 1.219 31 Y CB 1.160 39.656 38.460 0.059 0.000 1.308 31 Y HN 0.592 nan 8.280 nan 0.000 0.503 32 G N -0.849 108.101 108.800 0.250 0.000 2.343 32 G HA2 0.434 4.394 3.960 -0.000 0.000 0.562 32 G HA3 0.434 4.394 3.960 -0.000 0.000 0.562 32 G C 0.029 174.979 174.900 0.085 0.000 1.269 32 G CA -0.105 45.086 45.100 0.152 0.000 1.011 32 G HN 2.260 nan 8.290 nan 0.000 0.498 33 G N -0.254 108.579 108.800 0.056 0.000 2.582 33 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.288 33 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.288 33 G C 1.080 176.005 174.900 0.041 0.000 1.247 33 G CA 1.844 46.965 45.100 0.037 0.000 0.972 33 G HN 1.713 nan 8.290 nan 0.000 0.557 34 K N 1.117 121.537 120.400 0.032 0.000 2.240 34 K HA 0.222 4.542 4.320 -0.000 0.000 0.202 34 K C 1.197 177.817 176.600 0.034 0.000 1.053 34 K CA 0.851 57.156 56.287 0.030 0.000 0.973 34 K CB -0.035 32.478 32.500 0.021 0.000 0.924 34 K HN 0.844 nan 8.250 nan 0.000 0.477 35 E N 2.243 122.462 120.200 0.033 0.000 2.418 35 E HA 0.276 4.626 4.350 -0.000 0.000 0.261 35 E C -0.384 176.247 176.600 0.050 0.000 1.070 35 E CA -0.575 55.846 56.400 0.035 0.000 0.931 35 E CB 0.476 30.193 29.700 0.030 0.000 0.954 35 E HN 0.202 nan 8.360 nan 0.000 0.439 36 A N 3.305 126.154 122.820 0.048 0.000 2.406 36 A HA 0.262 4.582 4.320 -0.000 0.000 0.243 36 A C -2.003 175.629 177.584 0.080 0.000 1.082 36 A CA -1.181 50.891 52.037 0.059 0.000 0.786 36 A CB -0.468 18.559 19.000 0.044 0.000 1.029 36 A HN 0.548 nan 8.150 nan 0.000 0.495 37 P HA 0.155 nan 4.420 nan 0.000 0.266 37 P C -0.860 176.503 177.300 0.105 0.000 1.186 37 P CA 0.221 63.410 63.100 0.149 0.000 0.767 37 P CB 0.259 32.058 31.700 0.166 0.000 0.820 38 L N 2.930 124.217 121.223 0.107 0.000 2.319 38 L HA 0.611 4.951 4.340 -0.000 0.000 0.281 38 L C -0.465 176.450 176.870 0.075 0.000 1.005 38 L CA -0.611 54.274 54.840 0.075 0.000 0.828 38 L CB 0.937 43.032 42.059 0.060 0.000 1.227 38 L HN 0.358 nan 8.230 nan 0.000 0.415 39 A N 7.277 130.133 122.820 0.059 0.000 2.343 39 A HA 0.599 4.919 4.320 -0.000 0.000 0.305 39 A C -0.248 177.350 177.584 0.023 0.000 1.308 39 A CA -0.477 51.590 52.037 0.051 0.000 0.949 39 A CB -0.448 18.581 19.000 0.048 0.000 1.148 39 A HN 0.653 nan 8.150 nan 0.000 0.545 40 I N 0.110 120.682 120.570 0.004 0.000 2.797 40 I HA 0.694 4.864 4.170 -0.000 0.000 0.307 40 I C -0.364 175.705 176.117 -0.079 0.000 1.033 40 I CA -1.138 60.146 61.300 -0.027 0.000 1.071 40 I CB 1.828 39.818 38.000 -0.016 0.000 1.255 40 I HN 0.736 nan 8.210 nan 0.000 0.445 41 E N 5.178 125.317 120.200 -0.101 0.000 3.303 41 E HA 0.455 4.805 4.350 -0.000 0.000 0.215 41 E C -0.598 175.863 176.600 -0.231 0.000 1.181 41 E CA -0.731 55.571 56.400 -0.163 0.000 0.998 41 E CB 0.372 30.017 29.700 -0.091 0.000 1.312 41 E HN 0.665 nan 8.360 nan 0.000 0.412 42 L N -0.979 120.028 121.223 -0.361 0.000 2.467 42 L HA 0.313 4.653 4.340 -0.000 0.000 0.270 42 L C 0.668 177.279 176.870 -0.432 0.000 1.205 42 L CA -0.717 53.914 54.840 -0.348 0.000 0.828 42 L CB 0.440 42.306 42.059 -0.322 0.000 1.101 42 L HN 0.341 nan 8.230 nan 0.000 0.479 43 D N -0.305 119.986 120.400 -0.183 0.000 2.382 43 D HA -0.087 4.553 4.640 -0.000 0.000 0.240 43 D C 0.384 176.745 176.300 0.102 0.000 1.146 43 D CA 0.047 54.021 54.000 -0.044 0.000 0.897 43 D CB 1.065 41.872 40.800 0.012 0.000 1.197 43 D HN 0.844 nan 8.370 nan 0.000 0.432 44 H N 2.281 121.465 119.070 0.189 0.000 2.275 44 H HA -0.058 4.498 4.556 -0.000 0.000 0.315 44 H C 1.301 176.745 175.328 0.194 0.000 1.058 44 H CA 1.732 58.021 56.048 0.401 0.000 1.387 44 H CB -0.232 29.708 29.762 0.298 0.000 1.435 44 H HN 0.443 nan 8.280 nan 0.000 0.530 45 D N 0.129 120.510 120.400 -0.031 0.000 2.191 45 D HA -0.195 4.445 4.640 -0.000 0.000 0.190 45 D C 1.995 178.229 176.300 -0.111 0.000 1.007 45 D CA 1.556 55.482 54.000 -0.124 0.000 0.865 45 D CB -0.006 40.800 40.800 0.012 0.000 0.929 45 D HN 0.171 nan 8.370 nan 0.000 0.447 46 K N 0.169 120.552 120.400 -0.028 0.000 1.973 46 K HA -0.088 4.232 4.320 -0.000 0.000 0.212 46 K C 2.193 178.774 176.600 -0.031 0.000 1.047 46 K CA 0.584 56.865 56.287 -0.011 0.000 0.937 46 K CB -0.801 31.712 32.500 0.022 0.000 0.721 46 K HN 0.010 nan 8.250 nan 0.000 0.440 47 V N 0.867 120.790 119.914 0.014 0.000 2.407 47 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 47 V C 2.254 178.228 176.094 -0.201 0.000 1.055 47 V CA 1.816 64.120 62.300 0.006 0.000 1.049 47 V CB -0.488 31.502 31.823 0.279 0.000 0.662 47 V HN 0.341 nan 8.190 nan 0.000 0.455 48 M N 1.100 120.537 119.600 -0.272 0.000 2.080 48 M HA -0.176 4.304 4.480 -0.000 0.000 0.260 48 M C 1.836 177.957 176.300 -0.299 0.000 1.068 48 M CA 1.855 56.913 55.300 -0.403 0.000 1.109 48 M CB -0.909 31.285 32.600 -0.676 0.000 1.342 48 M HN 0.297 nan 8.290 nan 0.000 0.405 49 N N -0.690 117.878 118.700 -0.219 0.000 2.396 49 N HA -0.057 4.683 4.740 -0.000 0.000 0.180 49 N C 1.652 177.071 175.510 -0.152 0.000 1.028 49 N CA 1.311 54.274 53.050 -0.144 0.000 0.893 49 N CB -0.184 38.255 38.487 -0.080 0.000 0.967 49 N HN 0.498 nan 8.380 nan 0.000 0.440 50 M N 0.687 120.147 119.600 -0.233 0.000 2.098 50 M HA -0.196 4.284 4.480 -0.000 0.000 0.262 50 M C 2.087 178.005 176.300 -0.636 0.000 1.072 50 M CA 1.439 56.574 55.300 -0.276 0.000 1.133 50 M CB -0.260 32.182 32.600 -0.262 0.000 1.344 50 M HN 0.021 nan 8.290 nan 0.000 0.414 51 Q N 0.767 119.859 119.800 -1.180 0.000 2.443 51 Q HA -0.068 4.272 4.340 -0.000 0.000 0.213 51 Q C 1.558 177.378 176.000 -0.301 0.000 0.982 51 Q CA 1.669 56.706 55.803 -1.276 0.000 0.894 51 Q CB -0.855 27.303 28.738 -0.966 0.000 0.947 51 Q HN 0.434 nan 8.270 nan 0.000 0.480 52 A N 1.105 123.805 122.820 -0.201 0.000 1.883 52 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 52 A C 1.359 178.981 177.584 0.062 0.000 1.186 52 A CA 1.251 53.266 52.037 -0.035 0.000 0.624 52 A CB -0.404 18.573 19.000 -0.038 0.000 0.822 52 A HN 0.175 nan 8.150 nan 0.000 0.444 53 K N 1.000 121.457 120.400 0.095 0.000 2.378 53 K HA 0.366 4.686 4.320 -0.000 0.000 0.288 53 K C 1.179 177.931 176.600 0.254 0.000 1.057 53 K CA 0.447 56.842 56.287 0.180 0.000 0.971 53 K CB 0.637 33.291 32.500 0.256 0.000 0.975 53 K HN 0.253 nan 8.250 nan 0.000 0.475 54 A N 4.871 127.828 122.820 0.227 0.000 2.009 54 A HA -0.205 4.115 4.320 -0.000 0.000 0.222 54 A C 1.510 179.284 177.584 0.316 0.000 1.175 54 A CA 1.756 53.955 52.037 0.271 0.000 0.651 54 A CB -0.250 18.848 19.000 0.163 0.000 0.815 54 A HN 0.781 nan 8.150 nan 0.000 0.459 55 E N -1.250 119.117 120.200 0.279 0.000 2.409 55 E HA -0.078 4.272 4.350 -0.000 0.000 0.198 55 E C 1.322 178.117 176.600 0.326 0.000 1.024 55 E CA 0.422 56.989 56.400 0.279 0.000 0.861 55 E CB -0.564 29.291 29.700 0.258 0.000 0.788 55 E HN 0.738 nan 8.360 nan 0.000 0.521 56 F N -0.159 119.834 119.950 0.072 0.000 2.126 56 F HA -0.251 4.276 4.527 -0.000 0.000 0.299 56 F C 1.098 176.651 175.800 -0.412 0.000 1.096 56 F CA 1.420 59.124 58.000 -0.494 0.000 1.255 56 F CB -0.127 38.425 39.000 -0.745 0.000 0.997 56 F HN 0.062 nan 8.300 nan 0.000 0.479 57 Y N -0.437 119.864 120.300 0.001 0.000 2.462 57 Y HA 0.163 4.713 4.550 -0.000 0.000 0.293 57 Y C 1.880 177.748 175.900 -0.052 0.000 1.195 57 Y CA 0.249 58.315 58.100 -0.057 0.000 1.276 57 Y CB -0.400 38.115 38.460 0.093 0.000 1.082 57 Y HN 0.014 nan 8.280 nan 0.000 0.514 58 S N -1.612 114.137 115.700 0.082 0.000 2.998 58 S HA -0.003 4.467 4.470 -0.000 0.000 0.208 58 S C 0.609 175.224 174.600 0.025 0.000 0.876 58 S CA -0.406 57.837 58.200 0.071 0.000 0.836 58 S CB 0.175 63.438 63.200 0.105 0.000 0.817 58 S HN 0.260 nan 8.310 nan 0.000 0.631 59 E N 2.578 122.818 120.200 0.067 0.000 2.422 59 E HA 0.120 4.470 4.350 -0.000 0.000 0.260 59 E C -0.436 176.168 176.600 0.007 0.000 1.108 59 E CA 0.014 56.445 56.400 0.051 0.000 0.943 59 E CB 0.613 30.364 29.700 0.086 0.000 0.961 59 E HN 0.032 nan 8.360 nan 0.000 0.443 60 V N 3.711 123.610 119.914 -0.024 0.000 3.032 60 V HA -0.016 4.104 4.120 -0.000 0.000 0.307 60 V C 0.669 176.726 176.094 -0.063 0.000 1.097 60 V CA 0.455 62.708 62.300 -0.078 0.000 1.191 60 V CB 0.136 31.916 31.823 -0.071 0.000 0.964 60 V HN 0.459 nan 8.190 nan 0.000 0.494 61 L N 3.087 124.191 121.223 -0.198 0.000 2.333 61 L HA 0.712 5.052 4.340 -0.000 0.000 0.269 61 L C 0.023 176.774 176.870 -0.197 0.000 1.010 61 L CA -0.509 54.192 54.840 -0.231 0.000 0.818 61 L CB 2.211 43.909 42.059 -0.602 0.000 1.306 61 L HN 0.787 nan 8.230 nan 0.000 0.430 62 T N -0.442 114.046 114.554 -0.110 0.000 2.864 62 T HA 0.721 5.071 4.350 -0.000 0.000 0.299 62 T C -0.744 173.914 174.700 -0.070 0.000 1.011 62 T CA -0.474 61.574 62.100 -0.087 0.000 0.975 62 T CB 0.647 69.494 68.868 -0.036 0.000 0.962 62 T HN 0.229 nan 8.240 nan 0.000 0.448 63 I N 3.544 124.062 120.570 -0.087 0.000 2.362 63 I HA 0.447 4.617 4.170 -0.000 0.000 0.289 63 I C -0.266 175.845 176.117 -0.010 0.000 0.994 63 I CA -0.955 60.327 61.300 -0.030 0.000 1.158 63 I CB 1.981 39.976 38.000 -0.008 0.000 1.315 63 I HN 0.460 nan 8.210 nan 0.000 0.451 64 V N 7.183 127.099 119.914 0.003 0.000 2.350 64 V HA 0.638 4.758 4.120 -0.000 0.000 0.276 64 V C -0.065 176.033 176.094 0.006 0.000 1.028 64 V CA -0.617 61.684 62.300 0.002 0.000 0.860 64 V CB 1.394 33.218 31.823 0.002 0.000 0.990 64 V HN 0.564 nan 8.190 nan 0.000 0.453 65 V N 1.347 121.264 119.914 0.005 0.000 2.925 65 V HA 0.673 4.793 4.120 -0.000 0.000 0.311 65 V C 0.504 176.600 176.094 0.004 0.000 1.104 65 V CA -0.136 62.167 62.300 0.005 0.000 0.954 65 V CB 1.761 33.590 31.823 0.010 0.000 1.022 65 V HN 0.871 nan 8.190 nan 0.000 0.427 66 D N 2.130 122.531 120.400 0.002 0.000 2.462 66 D HA -0.255 4.385 4.640 -0.000 0.000 0.172 66 D C 1.043 177.344 176.300 0.001 0.000 1.218 66 D CA 3.040 57.041 54.000 0.002 0.000 1.131 66 D CB -1.101 39.702 40.800 0.004 0.000 1.155 66 D HN 2.092 nan 8.370 nan 0.000 0.443 67 G N 0.495 109.295 108.800 0.001 0.000 3.967 67 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.210 67 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.210 67 G C 0.362 175.261 174.900 -0.001 0.000 1.127 67 G CA 0.852 45.952 45.100 -0.000 0.000 0.887 67 G HN 0.789 nan 8.290 nan 0.000 0.367 68 K N 1.118 121.517 120.400 -0.001 0.000 2.583 68 K HA 0.731 5.051 4.320 -0.000 0.000 0.266 68 K C -0.104 176.493 176.600 -0.005 0.000 1.037 68 K CA 0.031 56.316 56.287 -0.004 0.000 0.996 68 K CB 0.518 33.016 32.500 -0.003 0.000 1.307 68 K HN 0.383 nan 8.250 nan 0.000 0.502 69 E N 0.227 120.421 120.200 -0.009 0.000 2.366 69 E HA 0.127 4.477 4.350 -0.000 0.000 0.278 69 E C 0.028 176.615 176.600 -0.021 0.000 0.923 69 E CA -0.863 55.528 56.400 -0.015 0.000 0.761 69 E CB 1.271 30.960 29.700 -0.020 0.000 1.231 69 E HN 0.690 nan 8.360 nan 0.000 0.443 70 I N -1.133 119.420 120.570 -0.029 0.000 3.939 70 I HA 0.284 4.454 4.170 -0.000 0.000 0.313 70 I C -0.055 176.027 176.117 -0.060 0.000 1.274 70 I CA 0.028 61.306 61.300 -0.035 0.000 1.301 70 I CB -0.923 37.062 38.000 -0.026 0.000 1.105 70 I HN 0.648 nan 8.210 nan 0.000 0.427 71 K N 2.286 122.637 120.400 -0.083 0.000 5.760 71 K HA -0.091 4.229 4.320 -0.000 0.000 0.466 71 K C -0.308 176.210 176.600 -0.136 0.000 1.122 71 K CA 0.837 57.057 56.287 -0.111 0.000 1.299 71 K CB -1.042 31.411 32.500 -0.078 0.000 1.874 71 K HN 0.565 nan 8.250 nan 0.000 0.355 72 V N -1.261 118.523 119.914 -0.218 0.000 3.156 72 V HA 0.590 4.710 4.120 -0.000 0.000 0.311 72 V C 0.038 175.939 176.094 -0.321 0.000 1.208 72 V CA -1.211 60.955 62.300 -0.223 0.000 1.063 72 V CB 2.060 33.769 31.823 -0.190 0.000 1.098 72 V HN 0.422 nan 8.190 nan 0.000 0.452 73 K N 0.591 120.846 120.400 -0.242 0.000 2.109 73 K HA 0.807 5.127 4.320 -0.000 0.000 0.243 73 K C -0.304 176.166 176.600 -0.216 0.000 1.006 73 K CA -0.174 55.970 56.287 -0.238 0.000 0.917 73 K CB 1.728 34.155 32.500 -0.122 0.000 1.081 73 K HN 1.079 nan 8.250 nan 0.000 0.468 74 A N 1.487 124.218 122.820 -0.148 0.000 2.276 74 A HA 0.154 4.474 4.320 -0.000 0.000 0.316 74 A C 0.336 178.013 177.584 0.155 0.000 1.229 74 A CA -0.441 51.673 52.037 0.127 0.000 0.851 74 A CB 1.160 20.192 19.000 0.053 0.000 1.165 74 A HN 0.651 nan 8.150 nan 0.000 0.513 75 Q N 0.591 120.504 119.800 0.189 0.000 2.080 75 Q HA 0.092 4.432 4.340 -0.000 0.000 0.195 75 Q C -0.179 175.931 176.000 0.182 0.000 0.989 75 Q CA 1.103 56.997 55.803 0.151 0.000 0.838 75 Q CB 0.109 28.930 28.738 0.139 0.000 0.915 75 Q HN 0.879 nan 8.270 nan 0.000 0.482 76 D N -1.290 119.224 120.400 0.189 0.000 2.585 76 D HA 0.498 5.138 4.640 -0.000 0.000 0.254 76 D C -1.560 174.850 176.300 0.183 0.000 1.067 76 D CA -0.758 53.350 54.000 0.179 0.000 1.090 76 D CB 2.187 43.084 40.800 0.160 0.000 1.408 76 D HN -0.054 nan 8.370 nan 0.000 0.554 77 V N 0.683 120.695 119.914 0.163 0.000 2.852 77 V HA 0.358 4.478 4.120 -0.000 0.000 0.300 77 V C -1.822 174.333 176.094 0.102 0.000 1.205 77 V CA -0.459 61.924 62.300 0.138 0.000 0.940 77 V CB 1.871 33.816 31.823 0.204 0.000 1.047 77 V HN 0.519 nan 8.190 nan 0.000 0.429 78 Q N 6.279 126.140 119.800 0.101 0.000 2.569 78 Q HA 0.430 4.770 4.340 -0.000 0.000 0.226 78 Q C -0.099 175.905 176.000 0.007 0.000 1.136 78 Q CA -0.489 55.354 55.803 0.066 0.000 0.947 78 Q CB 0.880 29.679 28.738 0.102 0.000 1.218 78 Q HN 0.748 nan 8.270 nan 0.000 0.547 79 R N 0.153 120.652 120.500 -0.003 0.000 2.615 79 R HA 0.231 4.571 4.340 -0.000 0.000 0.270 79 R C -0.089 176.208 176.300 -0.006 0.000 1.081 79 R CA -0.732 55.361 56.100 -0.012 0.000 1.154 79 R CB 0.490 30.791 30.300 0.001 0.000 1.063 79 R HN 0.438 nan 8.270 nan 0.000 0.519 80 H N 1.487 120.505 119.070 -0.086 0.000 2.897 80 H HA 0.015 4.571 4.556 -0.000 0.000 0.347 80 H C -1.498 173.785 175.328 -0.075 0.000 1.068 80 H CA -0.735 55.246 56.048 -0.112 0.000 1.426 80 H CB 0.946 30.598 29.762 -0.183 0.000 1.410 80 H HN 0.419 nan 8.280 nan 0.000 0.597 81 P HA -0.187 nan 4.420 nan 0.000 0.216 81 P C -0.248 177.216 177.300 0.274 0.000 1.153 81 P CA 2.089 65.207 63.100 0.031 0.000 0.858 81 P CB 0.078 31.793 31.700 0.025 0.000 0.789 82 Y N -5.418 115.059 120.300 0.294 0.000 2.729 82 Y HA 0.492 5.042 4.550 -0.000 0.000 0.266 82 Y C -0.026 175.939 175.900 0.109 0.000 1.064 82 Y CA -0.799 57.400 58.100 0.165 0.000 1.251 82 Y CB -0.007 38.515 38.460 0.103 0.000 1.379 82 Y HN -0.350 nan 8.280 nan 0.000 0.569 83 K N 2.740 122.992 120.400 -0.247 0.000 2.206 83 K HA 0.412 4.732 4.320 -0.000 0.000 0.264 83 K C -2.864 173.596 176.600 -0.232 0.000 0.967 83 K CA -2.192 53.811 56.287 -0.474 0.000 0.844 83 K CB 1.332 33.144 32.500 -1.146 0.000 1.099 83 K HN -0.180 nan 8.250 nan 0.000 0.441 84 P HA -0.092 nan 4.420 nan 0.000 0.248 84 P C -1.459 175.818 177.300 -0.037 0.000 1.550 84 P CA 0.471 63.537 63.100 -0.057 0.000 1.252 84 P CB -0.255 31.422 31.700 -0.039 0.000 1.869 85 K N 0.705 121.094 120.400 -0.019 0.000 2.625 85 K HA 0.443 4.763 4.320 -0.000 0.000 0.284 85 K C -1.484 175.128 176.600 0.020 0.000 0.984 85 K CA -1.064 55.264 56.287 0.068 0.000 0.865 85 K CB 0.753 33.223 32.500 -0.050 0.000 1.468 85 K HN -0.075 nan 8.250 nan 0.000 0.407 86 L N 1.435 122.650 121.223 -0.014 0.000 2.343 86 L HA 0.375 4.715 4.340 -0.000 0.000 0.275 86 L C 0.928 177.603 176.870 -0.325 0.000 1.056 86 L CA -0.671 54.007 54.840 -0.270 0.000 0.804 86 L CB 1.339 43.036 42.059 -0.605 0.000 1.203 86 L HN 0.707 nan 8.230 nan 0.000 0.440 87 Q N 0.273 119.962 119.800 -0.185 0.000 2.471 87 Q HA 0.160 4.500 4.340 -0.000 0.000 0.241 87 Q C -0.301 175.788 176.000 0.149 0.000 0.886 87 Q CA 0.280 56.067 55.803 -0.026 0.000 0.953 87 Q CB 1.294 30.032 28.738 0.000 0.000 1.108 87 Q HN 0.707 nan 8.270 nan 0.000 0.575 88 H N -0.495 118.572 119.070 -0.004 0.000 3.094 88 H HA 0.464 5.020 4.556 -0.000 0.000 0.346 88 H C -1.805 173.558 175.328 0.058 0.000 1.238 88 H CA -0.891 55.229 56.048 0.120 0.000 1.209 88 H CB 1.273 31.079 29.762 0.073 0.000 1.911 88 H HN 0.071 nan 8.280 nan 0.000 0.540 89 I N 0.325 120.565 120.570 -0.549 0.000 2.769 89 I HA 0.543 4.713 4.170 -0.000 0.000 0.298 89 I C -1.383 174.354 176.117 -0.634 0.000 1.128 89 I CA -0.695 60.367 61.300 -0.397 0.000 1.031 89 I CB 2.385 40.228 38.000 -0.262 0.000 1.235 89 I HN 0.475 nan 8.210 nan 0.000 0.423 90 D N 4.857 125.104 120.400 -0.256 0.000 2.217 90 D HA 0.554 5.194 4.640 -0.000 0.000 0.243 90 D C -1.313 174.946 176.300 -0.068 0.000 1.054 90 D CA 0.306 54.246 54.000 -0.100 0.000 0.838 90 D CB 1.348 42.280 40.800 0.220 0.000 1.162 90 D HN 0.441 nan 8.370 nan 0.000 0.472 91 F N 1.476 121.300 119.950 -0.210 0.000 2.477 91 F HA 0.381 4.908 4.527 -0.000 0.000 0.335 91 F C -0.091 175.424 175.800 -0.475 0.000 1.130 91 F CA -1.297 56.549 58.000 -0.258 0.000 0.948 91 F CB 1.603 40.499 39.000 -0.173 0.000 1.154 91 F HN -0.041 nan 8.300 nan 0.000 0.439 92 V N 5.194 124.992 119.914 -0.193 0.000 2.432 92 V HA 0.264 4.384 4.120 -0.000 0.000 0.275 92 V C 0.404 176.409 176.094 -0.148 0.000 1.043 92 V CA -0.824 61.305 62.300 -0.286 0.000 0.925 92 V CB 1.139 32.876 31.823 -0.143 0.000 0.985 92 V HN 0.601 nan 8.190 nan 0.000 0.466 93 R N 4.093 124.523 120.500 -0.116 0.000 2.549 93 R HA 0.253 4.593 4.340 -0.000 0.000 0.336 93 R C 0.065 176.335 176.300 -0.051 0.000 0.891 93 R CA 0.497 56.563 56.100 -0.058 0.000 1.102 93 R CB -0.297 29.995 30.300 -0.013 0.000 0.899 93 R HN 0.808 nan 8.270 nan 0.000 0.407 94 A N 0.000 122.780 122.820 -0.067 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.001 52.037 -0.059 0.000 0.836 94 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486