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 1lra_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYAWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2 c N 1.854 120.453 118.600 -0.001 0.000 2.135 2 c HA 0.547 5.166 4.570 0.083 0.000 0.345 2 c C 0.337 174.422 174.090 -0.008 0.000 1.067 2 c CA -0.210 56.120 56.329 0.002 0.000 1.517 2 c CB -1.695 40.805 42.510 -0.017 0.000 1.923 2 c HN 0.695 nan 8.230 nan 0.000 0.466 3 D N 2.239 122.646 120.400 0.011 0.000 2.346 3 D HA 0.152 4.841 4.640 0.083 0.000 0.206 3 D C -0.488 175.611 176.300 -0.334 0.000 1.001 3 D CA 1.057 54.968 54.000 -0.148 0.000 0.871 3 D CB 0.356 41.077 40.800 -0.131 0.000 0.943 3 D HN 0.652 nan 8.370 nan 0.000 0.518 4 Y N -0.688 119.648 120.300 0.059 0.000 2.544 4 Y HA 0.278 4.801 4.550 -0.046 0.000 0.342 4 Y C -0.168 175.767 175.900 0.058 0.000 1.062 4 Y CA -1.184 56.955 58.100 0.064 0.000 1.023 4 Y CB 2.015 40.546 38.460 0.118 0.000 1.308 4 Y HN -0.346 nan 8.280 nan 0.000 0.457 5 T N -1.312 113.360 114.554 0.197 0.000 2.812 5 T HA 0.644 5.044 4.350 0.083 0.000 0.282 5 T C -1.083 173.688 174.700 0.119 0.000 0.990 5 T CA -0.631 61.528 62.100 0.099 0.000 0.960 5 T CB 0.481 69.370 68.868 0.036 0.000 0.948 5 T HN 0.637 nan 8.240 nan 0.000 0.438 6 c N 3.576 122.241 118.600 0.108 0.000 2.321 6 c HA 0.901 5.520 4.570 0.083 0.000 0.323 6 c C 1.576 175.707 174.090 0.069 0.000 1.191 6 c CA 0.372 56.772 56.329 0.118 0.000 1.455 6 c CB -0.449 42.182 42.510 0.202 0.000 2.083 6 c HN 1.514 nan 8.230 nan 0.000 0.442 7 G N 3.796 112.630 108.800 0.056 0.000 2.556 7 G HA2 -0.273 3.737 3.960 0.083 0.000 0.283 7 G HA3 -0.273 3.737 3.960 0.083 0.000 0.283 7 G C 0.858 175.764 174.900 0.011 0.000 1.177 7 G CA 0.574 45.696 45.100 0.037 0.000 0.978 7 G HN 1.438 nan 8.290 nan 0.000 0.554 8 S N 0.333 116.030 115.700 -0.005 0.000 2.614 8 S HA 0.332 4.852 4.470 0.083 0.000 0.230 8 S C 0.402 174.961 174.600 -0.068 0.000 0.952 8 S CA 0.546 58.730 58.200 -0.028 0.000 0.949 8 S CB -0.274 62.915 63.200 -0.018 0.000 0.786 8 S HN 0.678 nan 8.310 nan 0.000 0.478 9 N N 0.261 118.899 118.700 -0.104 0.000 2.473 9 N HA 0.513 5.303 4.740 0.083 0.000 0.291 9 N C -1.373 173.913 175.510 -0.373 0.000 1.083 9 N CA -0.636 52.258 53.050 -0.260 0.000 0.951 9 N CB 1.286 39.587 38.487 -0.311 0.000 1.164 9 N HN 0.168 nan 8.380 nan 0.000 0.480 10 c N 2.243 120.572 118.600 -0.452 0.000 2.456 10 c HA 0.539 5.159 4.570 0.083 0.000 0.325 10 c C -1.042 172.749 174.090 -0.498 0.000 1.217 10 c CA -0.519 55.615 56.329 -0.326 0.000 1.687 10 c CB -0.489 41.935 42.510 -0.143 0.000 2.270 10 c HN 0.636 nan 8.230 nan 0.000 0.499 11 Y N 1.011 121.373 120.300 0.103 0.000 2.524 11 Y HA 0.537 5.136 4.550 0.081 0.000 0.347 11 Y C 0.505 176.501 175.900 0.161 0.000 1.005 11 Y CA -0.534 57.630 58.100 0.107 0.000 1.025 11 Y CB 1.630 40.143 38.460 0.088 0.000 1.275 11 Y HN 0.678 nan 8.280 nan 0.000 0.460 12 S N -0.524 115.347 115.700 0.285 0.000 2.672 12 S HA 0.264 4.783 4.470 0.083 0.000 0.276 12 S C 1.119 175.847 174.600 0.214 0.000 1.207 12 S CA -0.036 58.280 58.200 0.193 0.000 1.002 12 S CB 1.346 64.616 63.200 0.117 0.000 0.998 12 S HN 0.806 nan 8.310 nan 0.000 0.542 13 S N 1.344 117.134 115.700 0.150 0.000 2.383 13 S HA -0.196 4.324 4.470 0.083 0.000 0.229 13 S C 1.949 176.609 174.600 0.099 0.000 1.030 13 S CA 1.524 59.811 58.200 0.145 0.000 1.002 13 S CB -1.488 61.756 63.200 0.072 0.000 0.829 13 S HN 1.069 nan 8.310 nan 0.000 0.467 14 S N 2.218 117.964 115.700 0.077 0.000 2.387 14 S HA -0.115 4.405 4.470 0.083 0.000 0.226 14 S C 1.493 176.126 174.600 0.055 0.000 1.026 14 S CA 1.000 59.231 58.200 0.051 0.000 0.972 14 S CB -0.723 62.501 63.200 0.041 0.000 0.814 14 S HN 0.466 nan 8.310 nan 0.000 0.477 15 D N 1.794 122.247 120.400 0.087 0.000 2.123 15 D HA -0.060 4.630 4.640 0.083 0.000 0.196 15 D C 2.160 178.472 176.300 0.020 0.000 0.992 15 D CA 1.197 55.251 54.000 0.090 0.000 0.833 15 D CB -0.507 40.407 40.800 0.189 0.000 0.954 15 D HN 0.360 nan 8.370 nan 0.000 0.455 16 V N 0.740 120.661 119.914 0.012 0.000 2.358 16 V HA -0.168 4.001 4.120 0.083 0.000 0.246 16 V C 2.548 178.616 176.094 -0.043 0.000 1.047 16 V CA 1.458 63.716 62.300 -0.070 0.000 1.035 16 V CB -0.496 31.280 31.823 -0.080 0.000 0.658 16 V HN 0.112 nan 8.190 nan 0.000 0.452 17 S N -0.192 115.498 115.700 -0.016 0.000 2.382 17 S HA -0.187 4.332 4.470 0.083 0.000 0.228 17 S C 2.113 176.685 174.600 -0.047 0.000 1.027 17 S CA 1.930 60.106 58.200 -0.039 0.000 0.991 17 S CB -0.360 62.828 63.200 -0.020 0.000 0.823 17 S HN 0.686 nan 8.310 nan 0.000 0.469 18 T N 2.371 116.915 114.554 -0.016 0.000 2.674 18 T HA -0.048 4.351 4.350 0.083 0.000 0.265 18 T C 2.162 176.867 174.700 0.008 0.000 1.039 18 T CA 1.286 63.384 62.100 -0.003 0.000 1.150 18 T CB -0.556 68.328 68.868 0.026 0.000 0.864 18 T HN 0.452 nan 8.240 nan 0.000 0.427 19 A N 1.287 124.132 122.820 0.042 0.000 1.865 19 A HA -0.208 4.161 4.320 0.083 0.000 0.217 19 A C 2.302 179.917 177.584 0.051 0.000 1.191 19 A CA 2.080 54.212 52.037 0.158 0.000 0.623 19 A CB -0.962 18.122 19.000 0.140 0.000 0.826 19 A HN 0.572 nan 8.150 nan 0.000 0.444 20 Q N -0.567 119.194 119.800 -0.064 0.000 2.077 20 Q HA -0.214 4.175 4.340 0.083 0.000 0.206 20 Q C 2.201 177.926 176.000 -0.459 0.000 0.989 20 Q CA 2.001 57.642 55.803 -0.269 0.000 0.853 20 Q CB -0.387 28.232 28.738 -0.199 0.000 0.907 20 Q HN 0.614 nan 8.270 nan 0.000 0.418 21 A N 0.655 123.303 122.820 -0.287 0.000 1.908 21 A HA -0.169 4.201 4.320 0.083 0.000 0.218 21 A C 2.268 179.684 177.584 -0.280 0.000 1.181 21 A CA 1.884 53.776 52.037 -0.241 0.000 0.627 21 A CB -1.008 17.908 19.000 -0.140 0.000 0.818 21 A HN 0.591 nan 8.150 nan 0.000 0.445 22 A N -0.551 122.085 122.820 -0.307 0.000 1.858 22 A HA 0.140 4.509 4.320 0.083 0.000 0.216 22 A C 2.465 179.555 177.584 -0.823 0.000 1.190 22 A CA 1.961 53.770 52.037 -0.380 0.000 0.617 22 A CB -1.476 17.446 19.000 -0.130 0.000 0.827 22 A HN 0.757 nan 8.150 nan 0.000 0.443 23 G N -1.882 106.143 108.800 -1.291 0.000 2.418 23 G HA2 -0.280 3.729 3.960 0.083 0.000 0.217 23 G HA3 -0.280 3.729 3.960 0.083 0.000 0.217 23 G C 1.596 176.110 174.900 -0.643 0.000 1.158 23 G CA 1.331 45.604 45.100 -1.378 0.000 0.771 23 G HN 0.580 nan 8.290 nan 0.000 0.545 24 Y N 1.412 121.149 120.300 -0.937 0.000 2.200 24 Y HA 0.032 4.634 4.550 0.086 0.000 0.290 24 Y C 2.800 178.522 175.900 -0.297 0.000 1.137 24 Y CA 1.744 59.468 58.100 -0.626 0.000 1.163 24 Y CB 0.064 38.077 38.460 -0.744 0.000 0.988 24 Y HN -0.000 nan 8.280 nan 0.000 0.518 25 K N -0.306 119.928 120.400 -0.278 0.000 2.097 25 K HA -0.146 4.224 4.320 0.083 0.000 0.206 25 K C 1.904 178.339 176.600 -0.276 0.000 1.049 25 K CA 1.008 57.149 56.287 -0.244 0.000 0.933 25 K CB -0.381 32.022 32.500 -0.162 0.000 0.717 25 K HN 0.325 nan 8.250 nan 0.000 0.442 26 L N 0.331 121.381 121.223 -0.288 0.000 2.093 26 L HA -0.162 4.228 4.340 0.083 0.000 0.208 26 L C 2.475 179.233 176.870 -0.187 0.000 1.085 26 L CA 1.717 56.438 54.840 -0.198 0.000 0.755 26 L CB -1.356 40.615 42.059 -0.146 0.000 0.904 26 L HN 0.309 nan 8.230 nan 0.000 0.435 27 H N 0.482 119.373 119.070 -0.298 0.000 2.319 27 H HA -0.176 4.433 4.556 0.089 0.000 0.297 27 H C 2.062 177.171 175.328 -0.365 0.000 1.097 27 H CA 2.002 57.855 56.048 -0.325 0.000 1.285 27 H CB 0.307 29.845 29.762 -0.374 0.000 1.368 27 H HN 0.164 nan 8.280 nan 0.000 0.495 28 E N 0.287 120.106 120.200 -0.635 0.000 2.077 28 E HA -0.136 4.264 4.350 0.083 0.000 0.193 28 E C 1.767 178.155 176.600 -0.353 0.000 0.989 28 E CA 1.215 57.288 56.400 -0.545 0.000 0.800 28 E CB -0.282 29.149 29.700 -0.448 0.000 0.746 28 E HN 0.631 nan 8.360 nan 0.000 0.452 29 D N -0.558 119.677 120.400 -0.275 0.000 2.348 29 D HA -0.004 4.686 4.640 0.083 0.000 0.216 29 D C 1.051 177.252 176.300 -0.165 0.000 0.970 29 D CA 1.044 54.939 54.000 -0.176 0.000 0.889 29 D CB -0.021 40.702 40.800 -0.128 0.000 0.912 29 D HN 0.324 nan 8.370 nan 0.000 0.524 30 G N 0.949 109.624 108.800 -0.209 0.000 2.176 30 G HA2 -0.302 3.707 3.960 0.083 0.000 0.252 30 G HA3 -0.302 3.707 3.960 0.083 0.000 0.252 30 G C 0.094 174.958 174.900 -0.061 0.000 1.024 30 G CA 0.253 45.259 45.100 -0.156 0.000 0.755 30 G HN 0.368 nan 8.290 nan 0.000 0.507 31 E N -0.431 119.743 120.200 -0.043 0.000 2.249 31 E HA 0.739 5.139 4.350 0.083 0.000 0.263 31 E C 0.395 177.041 176.600 0.077 0.000 0.950 31 E CA -0.134 56.276 56.400 0.017 0.000 0.827 31 E CB 1.675 31.382 29.700 0.012 0.000 1.220 31 E HN 0.417 nan 8.360 nan 0.000 0.411 32 T N -2.471 112.157 114.554 0.124 0.000 2.865 32 T HA 0.704 5.104 4.350 0.083 0.000 0.294 32 T C -0.653 174.194 174.700 0.245 0.000 1.119 32 T CA -0.842 61.389 62.100 0.217 0.000 1.007 32 T CB 1.268 70.257 68.868 0.202 0.000 1.225 32 T HN 0.327 nan 8.240 nan 0.000 0.515 33 V N -2.310 117.826 119.914 0.370 0.000 2.925 33 V HA 0.968 5.138 4.120 0.083 0.000 0.311 33 V C 0.415 176.768 176.094 0.432 0.000 1.104 33 V CA -0.068 62.433 62.300 0.335 0.000 0.954 33 V CB 0.657 32.653 31.823 0.288 0.000 1.022 33 V HN 2.256 nan 8.190 nan 0.000 0.427 34 G N 1.965 110.936 108.800 0.285 0.000 2.787 34 G HA2 -0.041 3.969 3.960 0.083 0.000 0.685 34 G HA3 -0.041 3.969 3.960 0.083 0.000 0.685 34 G C 0.693 175.746 174.900 0.256 0.000 1.437 34 G CA 0.589 45.884 45.100 0.325 0.000 0.872 34 G HN 2.291 nan 8.290 nan 0.000 0.566 35 S N -0.120 115.708 115.700 0.213 0.000 2.419 35 S HA -0.096 4.424 4.470 0.083 0.000 0.233 35 S C 1.761 176.426 174.600 0.108 0.000 1.016 35 S CA 2.104 60.386 58.200 0.137 0.000 0.974 35 S CB -0.211 63.057 63.200 0.113 0.000 0.786 35 S HN 0.707 nan 8.310 nan 0.000 0.492 36 N N 0.869 119.647 118.700 0.130 0.000 2.322 36 N HA 0.274 5.063 4.740 0.083 0.000 0.194 36 N C -0.664 174.763 175.510 -0.137 0.000 1.126 36 N CA 0.321 53.358 53.050 -0.020 0.000 0.845 36 N CB 0.239 38.718 38.487 -0.013 0.000 0.976 36 N HN 0.200 nan 8.380 nan 0.000 0.475 37 S N 0.579 116.282 115.700 0.006 0.000 3.312 37 S HA -0.232 4.288 4.470 0.083 0.000 0.423 37 S C -1.034 173.583 174.600 0.027 0.000 0.840 37 S CA 0.438 58.690 58.200 0.085 0.000 1.357 37 S CB -1.310 61.947 63.200 0.096 0.000 0.969 37 S HN 0.336 nan 8.310 nan 0.000 0.641 38 Y N 2.095 122.558 120.300 0.273 0.000 2.420 38 Y HA 0.549 5.148 4.550 0.081 0.000 0.334 38 Y C -1.830 174.358 175.900 0.480 0.000 1.094 38 Y CA -2.367 55.860 58.100 0.211 0.000 1.126 38 Y CB 0.923 39.433 38.460 0.084 0.000 1.217 38 Y HN 0.199 nan 8.280 nan 0.000 0.462 39 P HA 0.133 nan 4.420 nan 0.000 0.274 39 P C -1.104 176.368 177.300 0.287 0.000 1.231 39 P CA 0.137 63.532 63.100 0.493 0.000 0.790 39 P CB 0.909 32.886 31.700 0.462 0.000 0.951 40 H N -0.925 118.354 119.070 0.347 0.000 2.946 40 H HA 0.430 5.036 4.556 0.083 0.000 0.365 40 H C -0.426 175.060 175.328 0.263 0.000 1.197 40 H CA -1.320 54.876 56.048 0.246 0.000 1.131 40 H CB 1.362 31.173 29.762 0.080 0.000 1.849 40 H HN 0.322 nan 8.280 nan 0.000 0.555 41 K N 0.966 121.593 120.400 0.379 0.000 2.469 41 K HA -0.035 4.335 4.320 0.083 0.000 0.274 41 K C -1.391 175.313 176.600 0.174 0.000 0.983 41 K CA -0.152 56.175 56.287 0.068 0.000 0.974 41 K CB 0.372 32.867 32.500 -0.009 0.000 0.913 41 K HN 0.572 nan 8.250 nan 0.000 0.493 42 Y N 3.952 124.217 120.300 -0.058 0.000 2.334 42 Y HA 0.243 4.850 4.550 0.094 0.000 0.336 42 Y C -0.193 175.744 175.900 0.062 0.000 0.960 42 Y CA -0.415 57.709 58.100 0.040 0.000 1.164 42 Y CB 1.044 39.498 38.460 -0.011 0.000 1.155 42 Y HN 0.799 nan 8.280 nan 0.000 0.478 43 N N 3.696 122.067 118.700 -0.547 0.000 2.416 43 N HA -0.073 4.717 4.740 0.083 0.000 0.177 43 N C 0.000 175.227 175.510 -0.472 0.000 1.036 43 N CA 0.686 53.502 53.050 -0.391 0.000 0.901 43 N CB -0.023 38.325 38.487 -0.232 0.000 0.976 43 N HN 0.810 nan 8.380 nan 0.000 0.444 44 N N -1.026 117.067 118.700 -1.012 0.000 2.783 44 N HA -0.228 4.562 4.740 0.083 0.000 0.247 44 N C -0.415 174.931 175.510 -0.273 0.000 1.089 44 N CA -0.145 52.646 53.050 -0.433 0.000 0.690 44 N CB -0.923 37.597 38.487 0.055 0.000 0.991 44 N HN 0.298 nan 8.380 nan 0.000 0.552 45 Y N 0.299 120.433 120.300 -0.278 0.000 2.274 45 Y HA -0.132 4.468 4.550 0.083 0.000 0.290 45 Y C 2.200 177.986 175.900 -0.191 0.000 1.145 45 Y CA 1.500 59.498 58.100 -0.170 0.000 1.203 45 Y CB -0.071 38.330 38.460 -0.099 0.000 0.984 45 Y HN 0.292 nan 8.280 nan 0.000 0.533 46 E N -0.726 119.315 120.200 -0.266 0.000 2.268 46 E HA 0.032 4.432 4.350 0.083 0.000 0.195 46 E C 1.692 177.941 176.600 -0.585 0.000 0.995 46 E CA 0.923 57.040 56.400 -0.471 0.000 0.836 46 E CB -0.403 28.757 29.700 -0.900 0.000 0.763 46 E HN 0.400 nan 8.360 nan 0.000 0.491 47 G N 0.475 108.983 108.800 -0.487 0.000 2.256 47 G HA2 -0.278 3.732 3.960 0.083 0.000 0.272 47 G HA3 -0.278 3.732 3.960 0.083 0.000 0.272 47 G C -0.324 174.338 174.900 -0.397 0.000 1.076 47 G CA -0.198 44.691 45.100 -0.353 0.000 0.882 47 G HN 0.107 nan 8.290 nan 0.000 0.497 48 F N 0.111 119.832 119.950 -0.382 0.000 2.506 48 F HA 0.344 4.945 4.527 0.124 0.000 0.351 48 F C 1.096 176.515 175.800 -0.635 0.000 1.136 48 F CA -0.578 57.066 58.000 -0.593 0.000 1.298 48 F CB 0.648 39.044 39.000 -1.008 0.000 1.145 48 F HN 0.096 nan 8.300 nan 0.000 0.593 49 D N 2.905 123.210 120.400 -0.158 0.000 2.558 49 D HA 0.146 4.836 4.640 0.083 0.000 0.221 49 D C -0.691 175.607 176.300 -0.004 0.000 1.143 49 D CA -0.149 53.805 54.000 -0.076 0.000 1.010 49 D CB -0.658 40.140 40.800 -0.003 0.000 1.068 49 D HN 0.034 nan 8.370 nan 0.000 0.511 50 F N 0.512 120.495 119.950 0.055 0.000 2.410 50 F HA 0.162 4.713 4.527 0.041 0.000 0.334 50 F C 1.817 177.651 175.800 0.055 0.000 1.134 50 F CA -1.099 56.897 58.000 -0.006 0.000 1.227 50 F CB 0.997 39.895 39.000 -0.170 0.000 1.194 50 F HN 0.186 nan 8.300 nan 0.000 0.571 51 S N 0.298 116.153 115.700 0.257 0.000 2.526 51 S HA 0.576 5.095 4.470 0.083 0.000 0.245 51 S C -0.664 174.031 174.600 0.159 0.000 1.103 51 S CA -0.396 57.906 58.200 0.170 0.000 1.095 51 S CB -0.394 62.876 63.200 0.117 0.000 0.826 51 S HN 0.329 nan 8.310 nan 0.000 0.468 52 V N 2.018 122.069 119.914 0.228 0.000 2.925 52 V HA 0.611 4.781 4.120 0.083 0.000 0.311 52 V C 0.074 176.344 176.094 0.294 0.000 1.104 52 V CA -0.682 61.746 62.300 0.213 0.000 0.954 52 V CB 2.485 34.401 31.823 0.155 0.000 1.022 52 V HN 0.713 nan 8.190 nan 0.000 0.427 53 S N 2.971 118.773 115.700 0.170 0.000 2.593 53 S HA 0.432 4.952 4.470 0.083 0.000 0.269 53 S C 0.361 174.888 174.600 -0.122 0.000 1.334 53 S CA -0.032 58.223 58.200 0.091 0.000 1.015 53 S CB 1.174 64.392 63.200 0.029 0.000 0.912 53 S HN 1.235 nan 8.310 nan 0.000 0.541 54 S N 1.394 116.858 115.700 -0.392 0.000 2.634 54 S HA 0.514 5.034 4.470 0.083 0.000 0.261 54 S C -2.264 172.082 174.600 -0.424 0.000 1.271 54 S CA -1.074 56.553 58.200 -0.955 0.000 0.985 54 S CB -0.503 62.233 63.200 -0.774 0.000 0.968 54 S HN 0.762 nan 8.310 nan 0.000 0.568 55 P HA 0.330 nan 4.420 nan 0.000 0.276 55 P C -1.404 175.463 177.300 -0.722 0.000 1.252 55 P CA -0.327 62.438 63.100 -0.558 0.000 0.802 55 P CB 0.163 31.657 31.700 -0.344 0.000 1.035 56 Y N -0.527 119.545 120.300 -0.379 0.000 2.487 56 Y HA 0.532 5.151 4.550 0.116 0.000 0.337 56 Y C 0.070 175.445 175.900 -0.875 0.000 1.076 56 Y CA -0.453 57.395 58.100 -0.419 0.000 1.115 56 Y CB 1.327 39.752 38.460 -0.058 0.000 1.235 56 Y HN 0.271 nan 8.280 nan 0.000 0.468 57 Y N -0.092 120.065 120.300 -0.238 0.000 2.545 57 Y HA 0.765 5.362 4.550 0.079 0.000 0.348 57 Y C -0.324 175.276 175.900 -0.499 0.000 1.002 57 Y CA -1.514 56.347 58.100 -0.397 0.000 1.039 57 Y CB 1.984 39.990 38.460 -0.756 0.000 1.271 57 Y HN 0.688 nan 8.280 nan 0.000 0.467 58 A N 2.938 125.716 122.820 -0.069 0.000 2.330 58 A HA 0.684 5.053 4.320 0.083 0.000 0.327 58 A C -1.749 175.935 177.584 0.166 0.000 1.155 58 A CA -0.581 51.433 52.037 -0.038 0.000 0.803 58 A CB 1.143 20.178 19.000 0.060 0.000 1.208 58 A HN 0.831 nan 8.150 nan 0.000 0.477 59 W N 3.757 125.034 121.300 -0.038 0.000 3.129 59 W HA 0.483 5.186 4.660 0.072 0.000 0.333 59 W C -3.374 173.001 176.519 -0.241 0.000 1.141 59 W CA -2.444 54.889 57.345 -0.020 0.000 1.224 59 W CB 2.177 31.761 29.460 0.206 0.000 1.393 59 W HN 0.428 nan 8.180 nan 0.000 0.499 60 P HA 0.185 nan 4.420 nan 0.000 0.271 60 P C -0.679 176.230 177.300 -0.652 0.000 1.216 60 P CA 0.343 62.869 63.100 -0.956 0.000 0.776 60 P CB 1.199 31.983 31.700 -1.527 0.000 0.881 61 I N 3.115 123.439 120.570 -0.411 0.000 2.509 61 I HA 0.390 4.609 4.170 0.083 0.000 0.293 61 I C -1.362 174.631 176.117 -0.207 0.000 1.020 61 I CA -1.046 60.055 61.300 -0.331 0.000 1.088 61 I CB 1.003 38.677 38.000 -0.543 0.000 1.267 61 I HN 0.102 nan 8.210 nan 0.000 0.430 62 L N 6.234 127.427 121.223 -0.049 0.000 2.346 62 L HA 0.396 4.786 4.340 0.083 0.000 0.276 62 L C 1.278 178.310 176.870 0.269 0.000 1.006 62 L CA -0.576 54.323 54.840 0.099 0.000 0.817 62 L CB 2.078 44.172 42.059 0.058 0.000 1.272 62 L HN 0.743 nan 8.230 nan 0.000 0.421 63 S N -0.768 115.084 115.700 0.253 0.000 2.469 63 S HA -0.151 4.368 4.470 0.083 0.000 0.238 63 S C 1.622 176.272 174.600 0.083 0.000 0.998 63 S CA 0.976 59.261 58.200 0.142 0.000 0.957 63 S CB -0.306 62.899 63.200 0.007 0.000 0.764 63 S HN 0.791 nan 8.310 nan 0.000 0.514 64 S N 0.506 116.253 115.700 0.079 0.000 2.515 64 S HA 0.376 4.895 4.470 0.083 0.000 0.231 64 S C 1.754 176.391 174.600 0.063 0.000 0.987 64 S CA 0.547 58.779 58.200 0.052 0.000 0.936 64 S CB -0.766 62.458 63.200 0.041 0.000 0.766 64 S HN 1.405 nan 8.310 nan 0.000 0.528 65 G N 0.760 109.618 108.800 0.096 0.000 2.195 65 G HA2 -0.207 3.803 3.960 0.083 0.000 0.246 65 G HA3 -0.207 3.803 3.960 0.083 0.000 0.246 65 G C -0.294 174.651 174.900 0.076 0.000 0.984 65 G CA 0.144 45.300 45.100 0.093 0.000 0.633 65 G HN 0.542 nan 8.290 nan 0.000 0.525 66 D N -0.071 120.368 120.400 0.065 0.000 2.354 66 D HA 0.501 5.190 4.640 0.083 0.000 0.247 66 D C 0.630 176.975 176.300 0.075 0.000 1.138 66 D CA -0.207 53.826 54.000 0.056 0.000 0.958 66 D CB 1.718 42.539 40.800 0.036 0.000 1.144 66 D HN 0.092 nan 8.370 nan 0.000 0.458 67 V N 2.003 121.972 119.914 0.091 0.000 2.509 67 V HA -0.011 4.159 4.120 0.083 0.000 0.284 67 V C -0.063 176.118 176.094 0.144 0.000 1.047 67 V CA -0.633 61.766 62.300 0.166 0.000 0.952 67 V CB 0.704 32.645 31.823 0.197 0.000 0.988 67 V HN 0.397 nan 8.190 nan 0.000 0.469 68 Y N 4.514 124.777 120.300 -0.063 0.000 2.881 68 Y HA -0.011 4.591 4.550 0.086 0.000 0.335 68 Y C 1.231 177.108 175.900 -0.039 0.000 1.263 68 Y CA 1.034 58.983 58.100 -0.252 0.000 1.572 68 Y CB 0.716 38.669 38.460 -0.846 0.000 1.237 68 Y HN 0.715 nan 8.280 nan 0.000 0.568 69 S N 3.858 119.159 115.700 -0.664 0.000 3.021 69 S HA 0.583 5.103 4.470 0.083 0.000 0.252 69 S C 0.180 174.462 174.600 -0.530 0.000 0.996 69 S CA -0.049 57.930 58.200 -0.368 0.000 1.084 69 S CB -0.290 62.821 63.200 -0.149 0.000 1.021 69 S HN 1.700 nan 8.310 nan 0.000 0.566 70 G N -0.451 107.643 108.800 -1.177 0.000 2.612 70 G HA2 0.441 4.451 3.960 0.083 0.000 0.686 70 G HA3 0.441 4.451 3.960 0.083 0.000 0.686 70 G C 0.216 174.810 174.900 -0.510 0.000 1.274 70 G CA -0.244 44.484 45.100 -0.619 0.000 0.849 70 G HN 2.152 nan 8.290 nan 0.000 0.595 71 G N -1.309 107.436 108.800 -0.092 0.000 2.526 71 G HA2 0.348 4.358 3.960 0.083 0.000 0.250 71 G HA3 0.348 4.358 3.960 0.083 0.000 0.250 71 G C 0.440 175.456 174.900 0.192 0.000 1.289 71 G CA 0.770 45.871 45.100 0.001 0.000 0.947 71 G HN 2.331 nan 8.290 nan 0.000 0.517 72 S N 1.735 117.528 115.700 0.155 0.000 2.481 72 S HA 0.464 4.983 4.470 0.083 0.000 0.282 72 S C -0.090 174.632 174.600 0.203 0.000 1.243 72 S CA 0.043 58.335 58.200 0.154 0.000 1.078 72 S CB 0.797 64.045 63.200 0.081 0.000 0.916 72 S HN 0.626 nan 8.310 nan 0.000 0.495 73 P HA 0.238 nan 4.420 nan 0.000 0.251 73 P C 0.872 178.076 177.300 -0.161 0.000 1.223 73 P CA 0.539 63.481 63.100 -0.262 0.000 0.796 73 P CB -0.410 30.944 31.700 -0.577 0.000 1.068 74 G N 0.668 109.451 108.800 -0.029 0.000 2.698 74 G HA2 -0.124 3.886 3.960 0.083 0.000 0.233 74 G HA3 -0.124 3.886 3.960 0.083 0.000 0.233 74 G C 0.721 175.642 174.900 0.035 0.000 1.352 74 G CA -0.128 44.974 45.100 0.003 0.000 0.879 74 G HN 0.355 nan 8.290 nan 0.000 0.567 75 A N -0.797 122.072 122.820 0.081 0.000 2.303 75 A HA 0.483 4.852 4.320 0.083 0.000 0.217 75 A C 0.595 178.270 177.584 0.152 0.000 1.205 75 A CA 1.359 53.503 52.037 0.178 0.000 0.875 75 A CB 0.142 19.234 19.000 0.153 0.000 0.910 75 A HN 0.601 nan 8.150 nan 0.000 0.501 76 D N 0.615 121.052 120.400 0.061 0.000 2.181 76 D HA 0.589 5.279 4.640 0.083 0.000 0.248 76 D C -0.077 176.149 176.300 -0.123 0.000 1.020 76 D CA -0.036 53.965 54.000 0.001 0.000 0.891 76 D CB 1.038 41.859 40.800 0.035 0.000 1.187 76 D HN 0.067 nan 8.370 nan 0.000 0.443 77 R N 0.496 120.890 120.500 -0.176 0.000 2.698 77 R HA 0.530 4.919 4.340 0.083 0.000 0.275 77 R C -1.055 175.065 176.300 -0.301 0.000 1.001 77 R CA -0.938 55.016 56.100 -0.244 0.000 0.896 77 R CB 1.443 31.603 30.300 -0.232 0.000 1.218 77 R HN 0.180 nan 8.270 nan 0.000 0.462 78 V N 1.931 121.727 119.914 -0.196 0.000 2.539 78 V HA 0.435 4.604 4.120 0.083 0.000 0.292 78 V C -0.151 175.869 176.094 -0.123 0.000 1.045 78 V CA -0.640 61.558 62.300 -0.170 0.000 0.945 78 V CB 2.034 33.830 31.823 -0.045 0.000 0.993 78 V HN 0.416 nan 8.190 nan 0.000 0.464 79 V N 5.730 125.487 119.914 -0.262 0.000 2.555 79 V HA 0.676 4.845 4.120 0.083 0.000 0.302 79 V C -0.556 175.427 176.094 -0.185 0.000 1.038 79 V CA -0.519 61.554 62.300 -0.379 0.000 0.887 79 V CB 1.370 32.758 31.823 -0.725 0.000 0.991 79 V HN 0.800 nan 8.190 nan 0.000 0.434 80 F N 2.052 121.972 119.950 -0.049 0.000 2.664 80 F HA 0.836 5.402 4.527 0.066 0.000 0.317 80 F C -0.454 175.468 175.800 0.205 0.000 1.108 80 F CA -1.149 56.862 58.000 0.019 0.000 0.957 80 F CB 1.342 40.354 39.000 0.019 0.000 1.365 80 F HN 0.500 nan 8.300 nan 0.000 0.475 81 N N -0.459 118.483 118.700 0.404 0.000 2.813 81 N HA 0.272 5.062 4.740 0.083 0.000 0.320 81 N C 0.402 176.188 175.510 0.461 0.000 1.315 81 N CA -0.479 52.776 53.050 0.342 0.000 0.871 81 N CB 0.487 39.104 38.487 0.217 0.000 1.241 81 N HN 0.772 nan 8.380 nan 0.000 0.602 82 E N -0.747 119.681 120.200 0.379 0.000 2.209 82 E HA -0.065 4.334 4.350 0.083 0.000 0.196 82 E C 0.333 177.161 176.600 0.381 0.000 0.993 82 E CA 1.248 57.886 56.400 0.397 0.000 0.819 82 E CB -0.242 29.637 29.700 0.298 0.000 0.745 82 E HN 0.513 nan 8.360 nan 0.000 0.477 83 N N 0.700 119.530 118.700 0.218 0.000 2.398 83 N HA -0.053 4.736 4.740 0.083 0.000 0.188 83 N C -0.049 175.399 175.510 -0.104 0.000 1.122 83 N CA 0.540 53.643 53.050 0.088 0.000 0.866 83 N CB 0.112 38.636 38.487 0.062 0.000 0.970 83 N HN 0.129 nan 8.380 nan 0.000 0.462 84 N N 1.202 119.780 118.700 -0.202 0.000 2.780 84 N HA -0.194 4.596 4.740 0.083 0.000 0.248 84 N C -1.182 174.193 175.510 -0.224 0.000 1.102 84 N CA 0.530 53.251 53.050 -0.549 0.000 0.697 84 N CB -1.434 36.231 38.487 -1.370 0.000 1.028 84 N HN 0.415 nan 8.380 nan 0.000 0.554 85 Q N 0.117 119.895 119.800 -0.038 0.000 2.245 85 Q HA 0.474 4.864 4.340 0.083 0.000 0.256 85 Q C -0.052 175.965 176.000 0.029 0.000 0.942 85 Q CA -1.038 54.757 55.803 -0.013 0.000 0.896 85 Q CB 1.706 30.460 28.738 0.028 0.000 1.272 85 Q HN 0.347 nan 8.270 nan 0.000 0.442 86 L N 1.416 122.633 121.223 -0.011 0.000 2.416 86 L HA 0.271 4.661 4.340 0.083 0.000 0.272 86 L C 0.248 177.056 176.870 -0.103 0.000 1.161 86 L CA 0.726 55.548 54.840 -0.031 0.000 0.845 86 L CB 0.839 42.873 42.059 -0.041 0.000 1.119 86 L HN 0.842 nan 8.230 nan 0.000 0.464 87 A N 3.349 126.004 122.820 -0.275 0.000 2.035 87 A HA 0.705 5.075 4.320 0.083 0.000 0.208 87 A C 0.846 178.013 177.584 -0.695 0.000 1.206 87 A CA 0.721 52.409 52.037 -0.583 0.000 0.773 87 A CB -0.324 18.021 19.000 -1.092 0.000 0.878 87 A HN 1.076 nan 8.150 nan 0.000 0.469 88 G N -2.311 106.126 108.800 -0.604 0.000 2.313 88 G HA2 0.448 4.458 3.960 0.083 0.000 0.296 88 G HA3 0.448 4.458 3.960 0.083 0.000 0.296 88 G C -1.902 172.723 174.900 -0.458 0.000 1.356 88 G CA 0.006 44.860 45.100 -0.411 0.000 0.833 88 G HN 0.562 nan 8.290 nan 0.000 0.552 89 V N 1.077 120.731 119.914 -0.432 0.000 2.531 89 V HA 0.729 4.899 4.120 0.083 0.000 0.301 89 V C 0.235 176.101 176.094 -0.381 0.000 1.034 89 V CA -0.536 61.460 62.300 -0.506 0.000 0.865 89 V CB 1.147 32.492 31.823 -0.796 0.000 0.995 89 V HN 0.956 nan 8.190 nan 0.000 0.424 90 I N 1.374 121.710 120.570 -0.389 0.000 3.108 90 I HA 0.978 5.198 4.170 0.083 0.000 0.312 90 I C -0.525 175.541 176.117 -0.085 0.000 1.095 90 I CA -0.573 60.530 61.300 -0.329 0.000 1.000 90 I CB 2.677 40.334 38.000 -0.572 0.000 1.229 90 I HN 0.590 nan 8.210 nan 0.000 0.454 91 T N -0.708 113.923 114.554 0.129 0.000 2.885 91 T HA 0.365 4.765 4.350 0.083 0.000 0.322 91 T C -0.046 174.793 174.700 0.232 0.000 1.387 91 T CA -0.396 61.823 62.100 0.198 0.000 1.041 91 T CB 1.300 70.237 68.868 0.116 0.000 1.287 91 T HN 0.752 nan 8.240 nan 0.000 0.491 92 H N 1.491 120.638 119.070 0.129 0.000 2.482 92 H HA 0.160 4.771 4.556 0.091 0.000 0.286 92 H C 0.770 176.097 175.328 -0.002 0.000 1.017 92 H CA 0.762 56.748 56.048 -0.102 0.000 1.322 92 H CB 0.131 29.769 29.762 -0.207 0.000 1.426 92 H HN 0.501 nan 8.280 nan 0.000 0.546 93 T N 0.202 114.841 114.554 0.141 0.000 2.853 93 T HA 0.277 4.676 4.350 0.083 0.000 0.298 93 T C 1.229 175.982 174.700 0.087 0.000 0.978 93 T CA 0.847 63.004 62.100 0.095 0.000 1.152 93 T CB 0.710 69.626 68.868 0.080 0.000 0.914 93 T HN 0.608 nan 8.240 nan 0.000 0.539 94 G N 1.555 110.397 108.800 0.070 0.000 2.175 94 G HA2 0.016 4.026 3.960 0.083 0.000 0.244 94 G HA3 0.016 4.026 3.960 0.083 0.000 0.244 94 G C 0.099 175.043 174.900 0.074 0.000 0.982 94 G CA -0.120 45.020 45.100 0.066 0.000 0.641 94 G HN 1.162 nan 8.290 nan 0.000 0.527 95 A N -0.178 122.692 122.820 0.083 0.000 2.356 95 A HA 0.938 5.308 4.320 0.083 0.000 0.323 95 A C 0.462 178.078 177.584 0.053 0.000 1.119 95 A CA 0.653 52.740 52.037 0.084 0.000 0.790 95 A CB 1.322 20.393 19.000 0.118 0.000 1.273 95 A HN 1.823 nan 8.150 nan 0.000 0.452 96 S N 0.539 116.263 115.700 0.039 0.000 2.652 96 S HA 0.672 5.192 4.470 0.083 0.000 0.270 96 S C 1.021 175.622 174.600 0.003 0.000 1.243 96 S CA 0.230 58.439 58.200 0.015 0.000 0.999 96 S CB 0.718 63.926 63.200 0.013 0.000 0.973 96 S HN 2.660 nan 8.310 nan 0.000 0.544 97 G N 2.088 110.876 108.800 -0.020 0.000 2.651 97 G HA2 -0.343 3.667 3.960 0.083 0.000 0.315 97 G HA3 -0.343 3.667 3.960 0.083 0.000 0.315 97 G C 0.343 175.196 174.900 -0.079 0.000 1.258 97 G CA 0.516 45.592 45.100 -0.041 0.000 1.002 97 G HN 0.854 nan 8.290 nan 0.000 0.551 98 N N 2.125 120.786 118.700 -0.065 0.000 2.251 98 N HA 0.067 4.857 4.740 0.083 0.000 0.217 98 N C 0.462 175.985 175.510 0.021 0.000 1.124 98 N CA 0.077 53.061 53.050 -0.109 0.000 0.843 98 N CB -0.058 38.384 38.487 -0.075 0.000 1.024 98 N HN 0.552 nan 8.380 nan 0.000 0.501 99 N N -0.102 118.628 118.700 0.050 0.000 2.354 99 N HA 0.206 4.996 4.740 0.083 0.000 0.246 99 N C -0.843 174.706 175.510 0.066 0.000 1.285 99 N CA 0.205 53.316 53.050 0.102 0.000 0.925 99 N CB 0.560 39.107 38.487 0.100 0.000 1.174 99 N HN -0.060 nan 8.380 nan 0.000 0.478 100 F N -0.360 119.718 119.950 0.214 0.000 2.579 100 F HA 0.579 5.167 4.527 0.100 0.000 0.324 100 F C 0.045 176.030 175.800 0.310 0.000 1.058 100 F CA -0.918 57.200 58.000 0.196 0.000 0.944 100 F CB 1.464 40.590 39.000 0.209 0.000 1.245 100 F HN 0.083 nan 8.300 nan 0.000 0.477 101 V N -1.714 118.473 119.914 0.456 0.000 3.040 101 V HA 0.603 4.773 4.120 0.083 0.000 0.312 101 V C -0.806 175.344 176.094 0.094 0.000 1.115 101 V CA -1.087 61.413 62.300 0.334 0.000 0.998 101 V CB 1.763 33.704 31.823 0.198 0.000 1.042 101 V HN 0.753 nan 8.190 nan 0.000 0.433 102 E N 0.562 120.705 120.200 -0.096 0.000 2.313 102 E HA 0.406 4.806 4.350 0.083 0.000 0.272 102 E C -0.789 175.766 176.600 -0.074 0.000 1.038 102 E CA -0.558 55.660 56.400 -0.304 0.000 0.863 102 E CB 1.593 31.049 29.700 -0.407 0.000 1.060 102 E HN 0.851 nan 8.360 nan 0.000 0.402 103 c N 2.459 121.030 118.600 -0.047 0.000 2.644 103 c HA 0.249 4.868 4.570 0.083 0.000 0.417 103 c C 1.015 175.177 174.090 0.120 0.000 1.304 103 c CA -0.421 55.948 56.329 0.068 0.000 2.035 103 c CB -0.632 41.938 42.510 0.100 0.000 2.673 103 c HN 0.709 nan 8.230 nan 0.000 0.602 104 T N 0.000 114.621 114.554 0.111 0.000 3.816 104 T HA 0.000 4.400 4.350 0.083 0.000 0.228 104 T CA 0.000 62.144 62.100 0.073 0.000 1.349 104 T CB 0.000 68.892 68.868 0.040 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658