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 2qlx_1_B DATA FIRST_RESID -1 DATA SEQUENCE GDXTLEKHAF KXQLNPGXEA EYRKRHDEIW PELVDLLHQS GASDYSIHLD DATA SEQUENCE RETNTLFGVL TRPKDHTXAS LPDHPVXKKW WAHXADIXAT NPDNSPVQSD DATA SEQUENCE LVTLFHXP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 -1 G C 0.000 174.893 174.900 -0.011 0.000 0.946 -1 G CA 0.000 45.091 45.100 -0.016 0.000 0.502 3 L N 3.376 124.598 121.223 -0.002 0.000 2.397 3 L HA 0.587 4.930 4.340 0.004 0.000 0.271 3 L C 0.741 177.588 176.870 -0.039 0.000 1.148 3 L CA -0.202 54.627 54.840 -0.017 0.000 0.825 3 L CB 0.557 42.601 42.059 -0.025 0.000 1.117 3 L HN 0.769 nan 8.230 nan 0.000 0.456 4 E N 2.231 122.404 120.200 -0.045 0.000 2.393 4 E HA 0.503 4.855 4.350 0.004 0.000 0.273 4 E C -1.516 175.038 176.600 -0.077 0.000 0.918 4 E CA -1.243 55.121 56.400 -0.061 0.000 0.773 4 E CB 1.892 31.589 29.700 -0.005 0.000 1.275 4 E HN 0.178 nan 8.360 nan 0.000 0.451 5 K N 1.408 121.746 120.400 -0.102 0.000 2.205 5 K HA 0.288 4.611 4.320 0.004 0.000 0.279 5 K C -1.037 175.602 176.600 0.065 0.000 1.027 5 K CA -0.617 55.634 56.287 -0.061 0.000 0.932 5 K CB 0.864 33.287 32.500 -0.128 0.000 1.032 5 K HN 0.614 nan 8.250 nan 0.000 0.466 6 H N 0.221 119.286 119.070 -0.008 0.000 2.727 6 H HA 0.541 5.100 4.556 0.004 0.000 0.330 6 H C -1.493 173.926 175.328 0.151 0.000 0.986 6 H CA -0.507 55.573 56.048 0.054 0.000 1.251 6 H CB 1.122 30.886 29.762 0.002 0.000 1.493 6 H HN 0.660 nan 8.280 nan 0.000 0.515 7 A N 4.799 127.495 122.820 -0.206 0.000 2.356 7 A HA 0.757 5.080 4.320 0.004 0.000 0.323 7 A C -1.417 176.083 177.584 -0.139 0.000 1.119 7 A CA -0.525 51.386 52.037 -0.211 0.000 0.790 7 A CB 0.668 19.616 19.000 -0.086 0.000 1.273 7 A HN 0.682 nan 8.150 nan 0.000 0.452 8 F N -0.591 119.269 119.950 -0.150 0.000 2.686 8 F HA 0.764 5.295 4.527 0.006 0.000 0.311 8 F C -0.471 175.332 175.800 0.005 0.000 1.128 8 F CA -1.092 56.858 58.000 -0.083 0.000 0.946 8 F CB 1.344 40.272 39.000 -0.120 0.000 1.336 8 F HN 0.742 nan 8.300 nan 0.000 0.457 12 L N 3.330 124.440 121.223 -0.189 0.000 2.334 12 L HA 0.635 4.977 4.340 0.004 0.000 0.277 12 L C -0.585 176.213 176.870 -0.120 0.000 1.075 12 L CA -0.022 54.701 54.840 -0.196 0.000 0.804 12 L CB 1.079 42.958 42.059 -0.300 0.000 1.174 12 L HN 0.726 nan 8.230 nan 0.000 0.438 13 N N 4.275 122.925 118.700 -0.083 0.000 2.482 13 N HA 0.266 5.009 4.740 0.004 0.000 0.260 13 N C -2.402 173.074 175.510 -0.056 0.000 1.236 13 N CA -1.294 51.720 53.050 -0.060 0.000 0.938 13 N CB -0.071 38.391 38.487 -0.042 0.000 1.128 13 N HN 0.438 nan 8.380 nan 0.000 0.448 14 P HA 0.172 nan 4.420 nan 0.000 0.265 14 P C 0.513 177.796 177.300 -0.030 0.000 1.193 14 P CA 0.603 63.680 63.100 -0.038 0.000 0.765 14 P CB 0.186 31.868 31.700 -0.030 0.000 0.823 18 A N 1.219 124.072 122.820 0.054 0.000 1.898 18 A HA -0.160 4.162 4.320 0.004 0.000 0.216 18 A C 1.962 179.590 177.584 0.073 0.000 1.181 18 A CA 1.992 54.063 52.037 0.057 0.000 0.620 18 A CB -0.503 18.519 19.000 0.036 0.000 0.819 18 A HN 0.315 nan 8.150 nan 0.000 0.442 19 E N -1.030 119.212 120.200 0.071 0.000 2.047 19 E HA -0.197 4.155 4.350 0.004 0.000 0.191 19 E C 1.780 178.440 176.600 0.100 0.000 0.987 19 E CA 1.588 58.026 56.400 0.063 0.000 0.799 19 E CB -0.583 29.139 29.700 0.036 0.000 0.752 19 E HN 0.642 nan 8.360 nan 0.000 0.449 20 Y N 1.104 121.409 120.300 0.008 0.000 2.128 20 Y HA -0.244 4.308 4.550 0.003 0.000 0.284 20 Y C 2.519 178.496 175.900 0.129 0.000 1.154 20 Y CA 2.496 60.629 58.100 0.054 0.000 1.149 20 Y CB -0.161 38.294 38.460 -0.008 0.000 0.976 20 Y HN -0.014 nan 8.280 nan 0.000 0.505 21 R N 0.671 121.309 120.500 0.230 0.000 2.073 21 R HA -0.202 4.141 4.340 0.004 0.000 0.234 21 R C 2.492 178.852 176.300 0.100 0.000 1.134 21 R CA 1.805 57.987 56.100 0.137 0.000 0.952 21 R CB -0.348 30.015 30.300 0.104 0.000 0.850 21 R HN 0.201 nan 8.270 nan 0.000 0.433 22 K N 1.152 121.601 120.400 0.082 0.000 2.063 22 K HA -0.174 4.148 4.320 0.004 0.000 0.208 22 K C 1.960 178.598 176.600 0.063 0.000 1.048 22 K CA 1.615 57.941 56.287 0.064 0.000 0.928 22 K CB -0.178 32.355 32.500 0.054 0.000 0.713 22 K HN 0.237 nan 8.250 nan 0.000 0.442 23 R N -0.732 119.791 120.500 0.038 0.000 2.092 23 R HA -0.108 4.235 4.340 0.004 0.000 0.231 23 R C 2.338 178.631 176.300 -0.011 0.000 1.119 23 R CA 1.558 57.658 56.100 0.001 0.000 0.970 23 R CB -0.383 29.813 30.300 -0.173 0.000 0.864 23 R HN 0.393 nan 8.270 nan 0.000 0.440 24 H N 0.233 119.276 119.070 -0.045 0.000 2.428 24 H HA -0.037 4.522 4.556 0.004 0.000 0.296 24 H C 1.462 176.770 175.328 -0.034 0.000 1.062 24 H CA 1.213 57.237 56.048 -0.041 0.000 1.350 24 H CB -0.047 29.611 29.762 -0.173 0.000 1.403 24 H HN 0.129 nan 8.280 nan 0.000 0.533 25 D N 0.761 121.211 120.400 0.084 0.000 2.149 25 D HA -0.130 4.512 4.640 0.004 0.000 0.198 25 D C 0.807 177.132 176.300 0.041 0.000 0.990 25 D CA 1.191 55.221 54.000 0.050 0.000 0.839 25 D CB -0.111 40.719 40.800 0.051 0.000 0.948 25 D HN 0.572 nan 8.370 nan 0.000 0.460 26 E N 0.055 120.291 120.200 0.060 0.000 2.423 26 E HA 0.154 4.507 4.350 0.004 0.000 0.198 26 E C 0.475 177.125 176.600 0.083 0.000 1.038 26 E CA -0.407 56.047 56.400 0.090 0.000 1.011 26 E CB 0.518 30.297 29.700 0.132 0.000 1.118 26 E HN 0.288 nan 8.360 nan 0.000 0.451 27 I N 1.780 122.319 120.570 -0.052 0.000 2.775 27 I HA -0.107 4.065 4.170 0.004 0.000 0.290 27 I C -0.003 176.018 176.117 -0.159 0.000 1.203 27 I CA -0.341 60.769 61.300 -0.316 0.000 1.433 27 I CB 0.396 38.111 38.000 -0.475 0.000 1.354 27 I HN 0.124 nan 8.210 nan 0.000 0.579 28 W N 9.122 130.247 121.300 -0.291 0.000 2.308 28 W HA 0.186 4.849 4.660 0.005 0.000 0.324 28 W C -1.340 175.051 176.519 -0.212 0.000 1.387 28 W CA -2.326 54.906 57.345 -0.188 0.000 1.250 28 W CB -0.816 28.555 29.460 -0.148 0.000 1.257 28 W HN 0.472 nan 8.180 nan 0.000 0.554 29 P HA -0.232 nan 4.420 nan 0.000 0.219 29 P C 1.182 178.471 177.300 -0.018 0.000 1.146 29 P CA 2.075 65.175 63.100 -0.001 0.000 0.808 29 P CB 0.192 31.897 31.700 0.009 0.000 0.779 30 E N 0.050 120.261 120.200 0.019 0.000 2.204 30 E HA -0.142 4.210 4.350 0.004 0.000 0.194 30 E C 2.046 178.621 176.600 -0.042 0.000 0.989 30 E CA 0.730 57.129 56.400 -0.002 0.000 0.824 30 E CB -1.232 28.473 29.700 0.008 0.000 0.756 30 E HN 0.236 nan 8.360 nan 0.000 0.477 31 L N 1.289 122.479 121.223 -0.055 0.000 2.131 31 L HA -0.057 4.286 4.340 0.004 0.000 0.206 31 L C 2.352 179.042 176.870 -0.301 0.000 1.087 31 L CA 0.950 55.656 54.840 -0.223 0.000 0.767 31 L CB -0.308 41.476 42.059 -0.458 0.000 0.917 31 L HN -0.101 nan 8.230 nan 0.000 0.441 32 V N 0.127 119.862 119.914 -0.299 0.000 2.287 32 V HA -0.322 3.801 4.120 0.004 0.000 0.248 32 V C 2.318 178.166 176.094 -0.410 0.000 1.053 32 V CA 2.054 64.123 62.300 -0.386 0.000 1.027 32 V CB -0.850 30.792 31.823 -0.302 0.000 0.646 32 V HN 0.438 nan 8.190 nan 0.000 0.447 33 D N -0.175 120.108 120.400 -0.195 0.000 2.104 33 D HA -0.174 4.468 4.640 0.004 0.000 0.194 33 D C 1.961 178.203 176.300 -0.096 0.000 0.994 33 D CA 1.360 55.316 54.000 -0.075 0.000 0.830 33 D CB -0.448 40.334 40.800 -0.029 0.000 0.959 33 D HN 0.342 nan 8.370 nan 0.000 0.452 34 L N 0.607 121.732 121.223 -0.163 0.000 2.012 34 L HA -0.135 4.208 4.340 0.004 0.000 0.210 34 L C 2.196 178.948 176.870 -0.196 0.000 1.073 34 L CA 1.442 56.144 54.840 -0.230 0.000 0.748 34 L CB -0.634 41.212 42.059 -0.354 0.000 0.891 34 L HN 0.046 nan 8.230 nan 0.000 0.431 35 L N -1.290 119.807 121.223 -0.211 0.000 2.017 35 L HA -0.284 4.058 4.340 0.004 0.000 0.208 35 L C 2.534 179.374 176.870 -0.050 0.000 1.073 35 L CA 1.802 56.549 54.840 -0.155 0.000 0.745 35 L CB -0.830 41.128 42.059 -0.168 0.000 0.894 35 L HN 0.423 nan 8.230 nan 0.000 0.432 36 H N -0.750 118.290 119.070 -0.051 0.000 2.319 36 H HA -0.227 4.331 4.556 0.004 0.000 0.299 36 H C 2.448 177.755 175.328 -0.035 0.000 1.092 36 H CA 1.433 57.462 56.048 -0.032 0.000 1.302 36 H CB 0.066 29.813 29.762 -0.025 0.000 1.373 36 H HN 0.404 nan 8.280 nan 0.000 0.497 37 Q N 0.110 119.961 119.800 0.085 0.000 2.124 37 Q HA -0.110 4.232 4.340 0.004 0.000 0.202 37 Q C 2.292 178.301 176.000 0.016 0.000 0.977 37 Q CA 1.558 57.381 55.803 0.033 0.000 0.850 37 Q CB 0.148 28.887 28.738 0.001 0.000 0.901 37 Q HN 0.345 nan 8.270 nan 0.000 0.429 38 S N -1.118 114.579 115.700 -0.005 0.000 2.515 38 S HA 0.063 4.536 4.470 0.004 0.000 0.231 38 S C 1.268 175.892 174.600 0.040 0.000 0.987 38 S CA 0.751 58.953 58.200 0.004 0.000 0.936 38 S CB 0.468 63.649 63.200 -0.032 0.000 0.766 38 S HN 0.663 nan 8.310 nan 0.000 0.528 39 G N 0.543 109.365 108.800 0.036 0.000 2.205 39 G HA2 -0.038 3.924 3.960 0.004 0.000 0.180 39 G HA3 -0.038 3.924 3.960 0.004 0.000 0.180 39 G C 0.046 174.952 174.900 0.009 0.000 1.004 39 G CA -0.308 44.816 45.100 0.039 0.000 0.670 39 G HN 0.766 nan 8.290 nan 0.000 0.496 40 A N 0.404 123.227 122.820 0.005 0.000 2.363 40 A HA 0.867 5.189 4.320 0.004 0.000 0.270 40 A C 0.605 178.260 177.584 0.117 0.000 1.121 40 A CA 0.866 52.898 52.037 -0.007 0.000 0.800 40 A CB 0.728 19.671 19.000 -0.095 0.000 1.052 40 A HN 1.972 nan 8.150 nan 0.000 0.493 41 S N 0.813 116.571 115.700 0.097 0.000 2.607 41 S HA 0.556 5.029 4.470 0.004 0.000 0.273 41 S C -0.555 174.130 174.600 0.141 0.000 1.148 41 S CA -0.112 58.179 58.200 0.151 0.000 0.833 41 S CB 1.290 64.530 63.200 0.068 0.000 1.130 41 S HN 1.048 nan 8.310 nan 0.000 0.470 42 D N -0.046 120.449 120.400 0.160 0.000 2.697 42 D HA -0.208 4.434 4.640 0.004 0.000 0.235 42 D C -1.034 175.395 176.300 0.214 0.000 1.167 42 D CA 0.803 54.892 54.000 0.148 0.000 0.656 42 D CB -1.258 39.599 40.800 0.095 0.000 1.025 42 D HN 0.592 nan 8.370 nan 0.000 0.419 43 Y N 1.160 121.505 120.300 0.075 0.000 2.341 43 Y HA 0.522 5.074 4.550 0.003 0.000 0.340 43 Y C -0.190 175.737 175.900 0.045 0.000 0.997 43 Y CA -1.256 56.891 58.100 0.078 0.000 1.149 43 Y CB 0.562 39.072 38.460 0.084 0.000 1.171 43 Y HN 0.115 nan 8.280 nan 0.000 0.494 44 S N 6.336 122.198 115.700 0.270 0.000 2.570 44 S HA 0.860 5.333 4.470 0.004 0.000 0.286 44 S C -1.078 173.421 174.600 -0.168 0.000 1.099 44 S CA -0.873 57.292 58.200 -0.057 0.000 0.913 44 S CB 2.057 65.267 63.200 0.017 0.000 1.085 44 S HN 0.506 nan 8.310 nan 0.000 0.480 45 I N 2.285 122.577 120.570 -0.462 0.000 2.582 45 I HA 0.478 4.650 4.170 0.004 0.000 0.292 45 I C -0.804 174.995 176.117 -0.530 0.000 1.066 45 I CA -0.622 60.480 61.300 -0.330 0.000 1.053 45 I CB 2.036 39.930 38.000 -0.176 0.000 1.241 45 I HN 0.684 nan 8.210 nan 0.000 0.421 46 H N 5.349 124.419 119.070 0.000 0.000 2.717 46 H HA 0.487 5.044 4.556 0.003 0.000 0.366 46 H C -1.375 173.967 175.328 0.024 0.000 1.132 46 H CA -0.847 55.215 56.048 0.023 0.000 1.180 46 H CB 3.187 32.980 29.762 0.053 0.000 1.678 46 H HN 0.296 nan 8.280 nan 0.000 0.537 47 L N 2.195 123.475 121.223 0.096 0.000 2.317 47 L HA 0.254 4.596 4.340 0.004 0.000 0.281 47 L C -0.233 176.692 176.870 0.092 0.000 1.024 47 L CA -0.433 54.421 54.840 0.024 0.000 0.810 47 L CB 1.339 43.356 42.059 -0.069 0.000 1.240 47 L HN 0.536 nan 8.230 nan 0.000 0.427 48 D N 3.567 124.037 120.400 0.116 0.000 2.411 48 D HA 0.216 4.859 4.640 0.004 0.000 0.225 48 D C 0.987 177.309 176.300 0.037 0.000 1.156 48 D CA 0.020 54.090 54.000 0.117 0.000 0.874 48 D CB 0.763 41.700 40.800 0.228 0.000 1.034 48 D HN 0.549 nan 8.370 nan 0.000 0.502 49 R N 2.277 122.790 120.500 0.021 0.000 2.120 49 R HA -0.103 4.239 4.340 0.004 0.000 0.234 49 R C 1.427 177.727 176.300 -0.001 0.000 1.123 49 R CA 1.069 57.169 56.100 -0.001 0.000 0.975 49 R CB 0.225 30.526 30.300 0.000 0.000 0.866 49 R HN 0.564 nan 8.270 nan 0.000 0.446 50 E N -0.461 119.745 120.200 0.010 0.000 2.110 50 E HA -0.155 4.197 4.350 0.004 0.000 0.193 50 E C 1.665 178.267 176.600 0.003 0.000 0.988 50 E CA 1.821 58.225 56.400 0.007 0.000 0.804 50 E CB 0.048 29.757 29.700 0.015 0.000 0.745 50 E HN 0.425 nan 8.360 nan 0.000 0.458 51 T N -3.585 110.973 114.554 0.007 0.000 3.010 51 T HA 0.156 4.509 4.350 0.004 0.000 0.257 51 T C 0.398 175.074 174.700 -0.040 0.000 1.020 51 T CA 0.163 62.259 62.100 -0.007 0.000 0.938 51 T CB -0.072 68.803 68.868 0.012 0.000 1.049 51 T HN 0.150 nan 8.240 nan 0.000 0.522 52 N N 0.934 119.605 118.700 -0.050 0.000 2.713 52 N HA -0.147 4.595 4.740 0.004 0.000 0.251 52 N C -0.805 174.617 175.510 -0.147 0.000 1.117 52 N CA 0.892 53.886 53.050 -0.093 0.000 0.770 52 N CB -1.634 36.798 38.487 -0.091 0.000 1.137 52 N HN 0.457 nan 8.380 nan 0.000 0.566 53 T N 1.171 115.630 114.554 -0.158 0.000 2.901 53 T HA 0.361 4.714 4.350 0.004 0.000 0.301 53 T C 0.473 174.935 174.700 -0.398 0.000 1.012 53 T CA 0.007 61.910 62.100 -0.329 0.000 1.135 53 T CB 1.072 69.681 68.868 -0.431 0.000 0.936 53 T HN 0.107 nan 8.240 nan 0.000 0.539 54 L N 3.429 124.373 121.223 -0.465 0.000 2.307 54 L HA 0.535 4.878 4.340 0.004 0.000 0.284 54 L C -0.818 175.748 176.870 -0.508 0.000 1.023 54 L CA -0.739 53.885 54.840 -0.362 0.000 0.810 54 L CB 0.899 42.783 42.059 -0.291 0.000 1.231 54 L HN 0.573 nan 8.230 nan 0.000 0.423 55 F N 1.215 121.123 119.950 -0.070 0.000 2.402 55 F HA 0.568 5.098 4.527 0.005 0.000 0.355 55 F C 0.793 176.504 175.800 -0.149 0.000 1.123 55 F CA -0.636 57.299 58.000 -0.108 0.000 1.021 55 F CB 1.790 40.752 39.000 -0.063 0.000 1.160 55 F HN 0.367 nan 8.300 nan 0.000 0.451 56 G N 1.806 110.387 108.800 -0.366 0.000 2.388 56 G HA2 0.608 4.571 3.960 0.004 0.000 0.330 56 G HA3 0.608 4.571 3.960 0.004 0.000 0.330 56 G C -1.749 172.775 174.900 -0.627 0.000 1.142 56 G CA -0.882 43.861 45.100 -0.595 0.000 0.908 56 G HN 0.593 nan 8.290 nan 0.000 0.473 57 V N 3.073 122.921 119.914 -0.110 0.000 2.851 57 V HA 0.797 4.919 4.120 0.004 0.000 0.307 57 V C -1.294 174.888 176.094 0.147 0.000 1.129 57 V CA -0.642 61.647 62.300 -0.019 0.000 0.932 57 V CB 1.740 33.578 31.823 0.026 0.000 1.024 57 V HN 1.131 nan 8.190 nan 0.000 0.426 58 L N 3.319 124.596 121.223 0.090 0.000 2.479 58 L HA 0.909 5.252 4.340 0.004 0.000 0.255 58 L C -0.458 176.434 176.870 0.037 0.000 1.026 58 L CA -0.398 54.479 54.840 0.061 0.000 0.842 58 L CB 1.835 43.818 42.059 -0.126 0.000 1.444 58 L HN 0.456 nan 8.230 nan 0.000 0.409 59 T N 1.267 115.831 114.554 0.016 0.000 2.824 59 T HA 0.853 5.205 4.350 0.004 0.000 0.280 59 T C -0.684 174.001 174.700 -0.026 0.000 0.995 59 T CA -0.642 61.449 62.100 -0.016 0.000 1.009 59 T CB 1.066 69.923 68.868 -0.018 0.000 0.955 59 T HN 0.915 nan 8.240 nan 0.000 0.452 60 R N 1.839 122.315 120.500 -0.041 0.000 2.710 60 R HA 0.566 4.908 4.340 0.004 0.000 0.270 60 R C -3.423 172.877 176.300 -0.001 0.000 1.021 60 R CA -2.244 53.829 56.100 -0.044 0.000 0.889 60 R CB 0.963 31.167 30.300 -0.161 0.000 1.243 60 R HN 0.270 nan 8.270 nan 0.000 0.464 61 P HA 0.098 nan 4.420 nan 0.000 0.271 61 P C -0.263 177.108 177.300 0.118 0.000 1.218 61 P CA -0.329 62.806 63.100 0.058 0.000 0.780 61 P CB 0.963 32.692 31.700 0.048 0.000 0.901 62 K N 0.771 121.217 120.400 0.078 0.000 2.113 62 K HA -0.153 4.170 4.320 0.004 0.000 0.208 62 K C 0.413 177.037 176.600 0.039 0.000 1.047 62 K CA 1.612 57.949 56.287 0.084 0.000 0.928 62 K CB -0.282 32.239 32.500 0.035 0.000 0.716 62 K HN 0.468 nan 8.250 nan 0.000 0.446 63 D N 0.553 120.948 120.400 -0.008 0.000 2.538 63 D HA 0.016 4.659 4.640 0.004 0.000 0.234 63 D C -0.149 176.077 176.300 -0.122 0.000 1.191 63 D CA 0.026 53.967 54.000 -0.097 0.000 0.828 63 D CB -0.483 40.284 40.800 -0.056 0.000 0.981 63 D HN 0.380 nan 8.370 nan 0.000 0.490 64 H N -1.492 117.554 119.070 -0.040 0.000 2.730 64 H HA 0.381 4.940 4.556 0.005 0.000 0.376 64 H C 0.794 176.096 175.328 -0.044 0.000 1.299 64 H CA -0.499 55.522 56.048 -0.044 0.000 1.447 64 H CB 0.349 30.073 29.762 -0.064 0.000 1.493 64 H HN -0.086 nan 8.280 nan 0.000 0.619 68 S N 0.316 116.048 115.700 0.054 0.000 2.558 68 S HA 0.193 4.666 4.470 0.004 0.000 0.217 68 S C 1.682 176.329 174.600 0.078 0.000 0.975 68 S CA 0.747 58.985 58.200 0.062 0.000 0.912 68 S CB -0.590 62.644 63.200 0.058 0.000 0.776 68 S HN 0.418 nan 8.310 nan 0.000 0.526 69 L N 1.287 122.540 121.223 0.049 0.000 2.042 69 L HA -0.010 4.333 4.340 0.004 0.000 0.210 69 L C -0.769 176.092 176.870 -0.015 0.000 1.076 69 L CA 1.254 56.088 54.840 -0.010 0.000 0.749 69 L CB -1.652 40.365 42.059 -0.070 0.000 0.893 69 L HN 0.271 nan 8.230 nan 0.000 0.432 70 P HA -0.136 nan 4.420 nan 0.000 0.223 70 P C 0.587 177.967 177.300 0.134 0.000 1.144 70 P CA 1.238 64.448 63.100 0.182 0.000 0.783 70 P CB 0.015 31.911 31.700 0.326 0.000 0.771 71 D N -3.398 117.061 120.400 0.098 0.000 2.349 71 D HA 0.008 4.650 4.640 0.004 0.000 0.214 71 D C 0.250 176.580 176.300 0.050 0.000 1.063 71 D CA 0.264 54.309 54.000 0.074 0.000 0.847 71 D CB -0.379 40.453 40.800 0.054 0.000 0.933 71 D HN 0.277 nan 8.370 nan 0.000 0.513 72 H N 0.603 119.652 119.070 -0.035 0.000 2.580 72 H HA 0.115 4.674 4.556 0.005 0.000 0.322 72 H C -1.317 173.988 175.328 -0.039 0.000 1.082 72 H CA -1.380 54.642 56.048 -0.043 0.000 1.383 72 H CB 1.724 31.443 29.762 -0.070 0.000 1.450 72 H HN -0.194 nan 8.280 nan 0.000 0.505 73 P HA -0.175 nan 4.420 nan 0.000 0.215 73 P C 0.202 177.577 177.300 0.124 0.000 1.153 73 P CA 0.711 63.846 63.100 0.058 0.000 0.853 73 P CB 0.177 31.881 31.700 0.008 0.000 0.788 77 K N 1.150 121.689 120.400 0.232 0.000 2.057 77 K HA -0.108 4.215 4.320 0.004 0.000 0.207 77 K C 1.616 178.503 176.600 0.478 0.000 1.049 77 K CA 1.776 58.275 56.287 0.353 0.000 0.931 77 K CB -0.068 32.657 32.500 0.375 0.000 0.714 77 K HN 0.287 nan 8.250 nan 0.000 0.440 78 W N 0.411 121.811 121.300 0.166 0.000 2.358 78 W HA -0.235 4.427 4.660 0.004 0.000 0.303 78 W C 1.130 177.723 176.519 0.124 0.000 1.208 78 W CA 0.996 58.259 57.345 -0.137 0.000 1.274 78 W CB -0.170 29.052 29.460 -0.397 0.000 1.138 78 W HN 0.216 nan 8.180 nan 0.000 0.515 79 W N 0.456 121.826 121.300 0.115 0.000 2.363 79 W HA -0.118 4.544 4.660 0.003 0.000 0.296 79 W C 2.740 179.237 176.519 -0.037 0.000 1.212 79 W CA 1.997 59.346 57.345 0.007 0.000 1.260 79 W CB -1.635 27.882 29.460 0.094 0.000 1.131 79 W HN -0.026 nan 8.180 nan 0.000 0.530 80 A N -0.554 122.432 122.820 0.276 0.000 1.902 80 A HA -0.185 4.138 4.320 0.004 0.000 0.217 80 A C 1.230 178.875 177.584 0.101 0.000 1.181 80 A CA 1.645 53.784 52.037 0.169 0.000 0.623 80 A CB -1.282 17.828 19.000 0.183 0.000 0.818 80 A HN 0.351 nan 8.150 nan 0.000 0.443 84 D N 1.122 121.473 120.400 -0.082 0.000 2.317 84 D HA 0.070 4.712 4.640 0.004 0.000 0.211 84 D C 0.979 177.246 176.300 -0.054 0.000 0.966 84 D CA 1.151 55.115 54.000 -0.061 0.000 0.876 84 D CB -0.289 40.476 40.800 -0.059 0.000 0.927 84 D HN 0.791 nan 8.370 nan 0.000 0.519 88 T N 0.176 114.681 114.554 -0.082 0.000 2.907 88 T HA 0.686 5.038 4.350 0.004 0.000 0.292 88 T C -0.258 174.382 174.700 -0.100 0.000 1.043 88 T CA -1.021 61.011 62.100 -0.114 0.000 1.003 88 T CB 1.405 70.207 68.868 -0.111 0.000 1.084 88 T HN 0.505 nan 8.240 nan 0.000 0.483 89 N N 1.852 120.475 118.700 -0.128 0.000 2.424 89 N HA 0.234 4.976 4.740 0.004 0.000 0.257 89 N C -1.716 173.753 175.510 -0.069 0.000 1.250 89 N CA -1.661 51.332 53.050 -0.095 0.000 0.946 89 N CB 0.596 39.015 38.487 -0.113 0.000 1.175 89 N HN 0.393 nan 8.380 nan 0.000 0.477 90 P HA -0.160 nan 4.420 nan 0.000 0.217 90 P C 0.388 177.685 177.300 -0.006 0.000 1.148 90 P CA 1.389 64.477 63.100 -0.019 0.000 0.834 90 P CB 0.075 31.769 31.700 -0.010 0.000 0.783 91 D N -2.683 117.711 120.400 -0.010 0.000 2.336 91 D HA -0.051 4.591 4.640 0.004 0.000 0.229 91 D C 0.410 176.735 176.300 0.043 0.000 1.061 91 D CA -0.007 54.011 54.000 0.029 0.000 0.875 91 D CB -0.936 39.892 40.800 0.046 0.000 0.904 91 D HN 0.014 nan 8.370 nan 0.000 0.525 92 N N -0.859 117.827 118.700 -0.024 0.000 2.980 92 N HA -0.172 4.570 4.740 0.004 0.000 0.219 92 N C -0.443 174.901 175.510 -0.276 0.000 0.883 92 N CA 1.108 54.132 53.050 -0.043 0.000 1.018 92 N CB -1.922 36.631 38.487 0.110 0.000 1.041 92 N HN 0.518 nan 8.380 nan 0.000 0.592 93 S N 1.041 116.443 115.700 -0.498 0.000 2.572 93 S HA 0.449 4.922 4.470 0.004 0.000 0.279 93 S C -2.464 171.714 174.600 -0.705 0.000 1.341 93 S CA -0.878 56.604 58.200 -1.198 0.000 1.043 93 S CB 1.259 63.831 63.200 -1.047 0.000 0.887 93 S HN 0.010 nan 8.310 nan 0.000 0.516 94 P HA 0.167 nan 4.420 nan 0.000 0.271 94 P C -0.558 176.616 177.300 -0.210 0.000 1.218 94 P CA -0.554 62.366 63.100 -0.301 0.000 0.780 94 P CB 0.288 31.903 31.700 -0.142 0.000 0.901 95 V N 3.979 123.814 119.914 -0.131 0.000 2.450 95 V HA 0.078 4.201 4.120 0.004 0.000 0.281 95 V C 0.617 176.679 176.094 -0.053 0.000 1.019 95 V CA 0.840 63.087 62.300 -0.089 0.000 1.062 95 V CB -0.694 31.086 31.823 -0.071 0.000 0.979 95 V HN 0.569 nan 8.190 nan 0.000 0.477 96 Q N 3.841 123.621 119.800 -0.034 0.000 2.340 96 Q HA 0.586 4.929 4.340 0.004 0.000 0.276 96 Q C -1.399 174.622 176.000 0.036 0.000 1.048 96 Q CA -0.473 55.344 55.803 0.023 0.000 0.832 96 Q CB 2.443 31.195 28.738 0.025 0.000 1.373 96 Q HN 0.704 nan 8.270 nan 0.000 0.409 97 S N 1.967 117.710 115.700 0.071 0.000 2.526 97 S HA 0.406 4.879 4.470 0.004 0.000 0.293 97 S C -1.368 173.311 174.600 0.133 0.000 1.092 97 S CA -0.920 57.327 58.200 0.079 0.000 0.980 97 S CB 1.416 64.648 63.200 0.054 0.000 1.048 97 S HN 0.576 nan 8.310 nan 0.000 0.483 98 D N 1.706 122.187 120.400 0.135 0.000 2.372 98 D HA 0.367 5.009 4.640 0.004 0.000 0.243 98 D C -0.105 176.271 176.300 0.127 0.000 1.121 98 D CA 0.029 54.128 54.000 0.164 0.000 0.898 98 D CB 0.610 41.521 40.800 0.185 0.000 1.202 98 D HN 0.302 nan 8.370 nan 0.000 0.428 99 L N 0.488 121.779 121.223 0.114 0.000 2.358 99 L HA 0.486 4.829 4.340 0.004 0.000 0.268 99 L C -0.137 176.787 176.870 0.090 0.000 1.032 99 L CA -1.223 53.675 54.840 0.096 0.000 0.805 99 L CB 1.477 43.590 42.059 0.090 0.000 1.253 99 L HN -0.020 nan 8.230 nan 0.000 0.452 100 V N -0.048 119.913 119.914 0.078 0.000 2.370 100 V HA 0.219 4.341 4.120 0.004 0.000 0.283 100 V C 0.134 176.271 176.094 0.072 0.000 1.023 100 V CA -0.577 61.770 62.300 0.078 0.000 0.857 100 V CB 1.322 33.186 31.823 0.068 0.000 0.985 100 V HN 0.745 nan 8.190 nan 0.000 0.443 101 T N 6.847 121.447 114.554 0.077 0.000 2.799 101 T HA 0.306 4.658 4.350 0.004 0.000 0.296 101 T C 1.037 175.793 174.700 0.094 0.000 0.947 101 T CA 0.092 62.239 62.100 0.078 0.000 1.141 101 T CB 0.397 69.304 68.868 0.065 0.000 0.891 101 T HN 0.477 nan 8.240 nan 0.000 0.533 102 L N 2.526 123.822 121.223 0.121 0.000 2.638 102 L HA 0.478 4.820 4.340 0.004 0.000 0.232 102 L C -0.134 176.880 176.870 0.240 0.000 1.099 102 L CA 0.052 54.975 54.840 0.138 0.000 0.883 102 L CB 0.347 42.466 42.059 0.100 0.000 1.136 102 L HN 0.531 nan 8.230 nan 0.000 0.492 103 F N 0.064 120.043 119.950 0.048 0.000 2.672 103 F HA 0.487 5.015 4.527 0.001 0.000 0.311 103 F C -1.058 174.816 175.800 0.122 0.000 1.113 103 F CA -0.910 57.124 58.000 0.058 0.000 0.996 103 F CB 1.124 40.138 39.000 0.023 0.000 1.286 103 F HN -0.154 nan 8.300 nan 0.000 0.441 106 P HA 0.000 nan 4.420 nan 0.000 0.216 106 P CA 0.000 62.917 63.100 -0.304 0.000 0.800 106 P CB 0.000 31.620 31.700 -0.133 0.000 0.726