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 2hoh_1_D DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSAc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP 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 0.000 177.570 177.584 -0.023 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 c N 1.753 120.344 118.600 -0.015 0.000 4.524 2 c HA -0.053 4.517 4.570 -0.000 0.000 0.327 2 c C 0.596 174.659 174.090 -0.044 0.000 1.059 2 c CA 0.002 56.321 56.329 -0.017 0.000 2.628 2 c CB -2.547 39.946 42.510 -0.028 0.000 1.198 2 c HN 0.657 nan 8.230 nan 0.000 0.676 3 D N -0.135 120.236 120.400 -0.048 0.000 2.178 3 D HA 0.034 4.674 4.640 -0.000 0.000 0.202 3 D C 0.349 176.367 176.300 -0.470 0.000 0.974 3 D CA 1.755 55.616 54.000 -0.232 0.000 0.841 3 D CB 0.113 40.795 40.800 -0.197 0.000 0.953 3 D HN 0.752 nan 8.370 nan 0.000 0.478 4 Y N -0.690 119.651 120.300 0.067 0.000 2.421 4 Y HA 0.343 4.893 4.550 -0.000 0.000 0.339 4 Y C -0.211 175.740 175.900 0.084 0.000 0.996 4 Y CA -0.797 57.354 58.100 0.085 0.000 1.046 4 Y CB 2.296 40.831 38.460 0.126 0.000 1.226 4 Y HN -0.428 nan 8.280 nan 0.000 0.445 5 T N 2.653 117.316 114.554 0.182 0.000 2.833 5 T HA 0.317 4.667 4.350 -0.000 0.000 0.297 5 T C -0.955 173.813 174.700 0.113 0.000 1.015 5 T CA -0.446 61.709 62.100 0.092 0.000 0.963 5 T CB -0.020 68.868 68.868 0.033 0.000 0.955 5 T HN 0.643 nan 8.240 nan 0.000 0.449 6 c N 4.160 122.829 118.600 0.116 0.000 2.176 6 c HA 0.713 5.283 4.570 -0.000 0.000 0.329 6 c C 1.784 175.916 174.090 0.070 0.000 1.113 6 c CA -0.047 56.358 56.329 0.126 0.000 1.562 6 c CB -1.138 41.502 42.510 0.216 0.000 2.040 6 c HN 1.261 nan 8.230 nan 0.000 0.460 7 G N 4.152 112.987 108.800 0.059 0.000 2.677 7 G HA2 -0.376 3.583 3.960 -0.000 0.000 0.321 7 G HA3 -0.376 3.583 3.960 -0.000 0.000 0.321 7 G C 1.338 176.246 174.900 0.013 0.000 1.181 7 G CA 1.134 46.258 45.100 0.040 0.000 0.965 7 G HN 1.094 nan 8.290 nan 0.000 0.548 8 S N 0.654 116.353 115.700 -0.001 0.000 2.492 8 S HA 0.654 5.124 4.470 -0.000 0.000 0.218 8 S C 1.307 175.861 174.600 -0.076 0.000 1.016 8 S CA 1.304 59.487 58.200 -0.028 0.000 0.916 8 S CB 0.200 63.388 63.200 -0.019 0.000 0.791 8 S HN 2.057 nan 8.310 nan 0.000 0.513 9 A N 1.271 124.026 122.820 -0.109 0.000 2.440 9 A HA 0.510 4.830 4.320 -0.000 0.000 0.251 9 A C 0.097 177.449 177.584 -0.387 0.000 1.089 9 A CA -0.385 51.478 52.037 -0.290 0.000 0.779 9 A CB -0.107 18.687 19.000 -0.344 0.000 1.022 9 A HN 0.635 nan 8.150 nan 0.000 0.492 10 c N 4.175 122.496 118.600 -0.465 0.000 2.281 10 c HA 0.755 5.325 4.570 -0.000 0.000 0.323 10 c C -1.283 172.566 174.090 -0.403 0.000 1.270 10 c CA -0.699 55.446 56.329 -0.308 0.000 1.559 10 c CB -1.187 41.231 42.510 -0.152 0.000 2.239 10 c HN 0.680 nan 8.230 nan 0.000 0.488 11 Y N 3.719 124.069 120.300 0.084 0.000 2.393 11 Y HA 0.554 5.104 4.550 -0.000 0.000 0.341 11 Y C 0.788 176.771 175.900 0.138 0.000 0.988 11 Y CA -0.401 57.762 58.100 0.105 0.000 1.078 11 Y CB 1.828 40.358 38.460 0.115 0.000 1.203 11 Y HN 0.746 nan 8.280 nan 0.000 0.453 12 S N -0.206 115.658 115.700 0.274 0.000 2.713 12 S HA 0.307 4.777 4.470 -0.000 0.000 0.283 12 S C 0.828 175.561 174.600 0.222 0.000 1.161 12 S CA -0.429 57.880 58.200 0.182 0.000 0.999 12 S CB 1.482 64.748 63.200 0.109 0.000 1.039 12 S HN 0.607 nan 8.310 nan 0.000 0.548 13 S N 1.381 117.184 115.700 0.172 0.000 2.383 13 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 13 S C 2.225 176.886 174.600 0.102 0.000 1.030 13 S CA 1.536 59.842 58.200 0.177 0.000 1.002 13 S CB -0.785 62.482 63.200 0.112 0.000 0.829 13 S HN 0.932 nan 8.310 nan 0.000 0.467 14 S N 1.990 117.737 115.700 0.077 0.000 2.383 14 S HA -0.136 4.333 4.470 -0.000 0.000 0.227 14 S C 1.342 175.973 174.600 0.051 0.000 1.026 14 S CA 1.107 59.336 58.200 0.049 0.000 0.981 14 S CB -0.492 62.733 63.200 0.043 0.000 0.818 14 S HN 0.330 nan 8.310 nan 0.000 0.472 15 D N 1.679 122.130 120.400 0.084 0.000 2.097 15 D HA -0.042 4.598 4.640 -0.000 0.000 0.195 15 D C 2.136 178.434 176.300 -0.003 0.000 0.989 15 D CA 1.158 55.207 54.000 0.082 0.000 0.827 15 D CB -0.536 40.383 40.800 0.198 0.000 0.966 15 D HN 0.345 nan 8.370 nan 0.000 0.456 16 V N 0.719 120.615 119.914 -0.030 0.000 2.453 16 V HA -0.164 3.955 4.120 -0.000 0.000 0.247 16 V C 2.476 178.521 176.094 -0.082 0.000 1.048 16 V CA 1.403 63.624 62.300 -0.132 0.000 1.049 16 V CB -0.373 31.317 31.823 -0.223 0.000 0.672 16 V HN 0.120 nan 8.190 nan 0.000 0.457 17 S N -0.072 115.605 115.700 -0.038 0.000 2.368 17 S HA -0.197 4.273 4.470 -0.000 0.000 0.225 17 S C 2.100 176.670 174.600 -0.050 0.000 1.030 17 S CA 1.997 60.168 58.200 -0.048 0.000 0.999 17 S CB -0.400 62.784 63.200 -0.027 0.000 0.844 17 S HN 0.683 nan 8.310 nan 0.000 0.459 18 T N 2.294 116.837 114.554 -0.018 0.000 2.777 18 T HA 0.008 4.358 4.350 -0.000 0.000 0.266 18 T C 2.137 176.853 174.700 0.026 0.000 1.040 18 T CA 1.168 63.269 62.100 0.001 0.000 1.141 18 T CB -0.444 68.440 68.868 0.027 0.000 0.868 18 T HN 0.452 nan 8.240 nan 0.000 0.444 19 A N 1.238 124.086 122.820 0.047 0.000 1.873 19 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 19 A C 2.301 179.953 177.584 0.113 0.000 1.186 19 A CA 1.742 53.886 52.037 0.178 0.000 0.616 19 A CB -0.748 18.315 19.000 0.105 0.000 0.823 19 A HN 0.543 nan 8.150 nan 0.000 0.442 20 Q N -0.419 119.359 119.800 -0.038 0.000 2.050 20 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 20 Q C 2.216 177.992 176.000 -0.373 0.000 0.980 20 Q CA 1.795 57.470 55.803 -0.213 0.000 0.840 20 Q CB -0.381 28.246 28.738 -0.185 0.000 0.898 20 Q HN 0.577 nan 8.270 nan 0.000 0.424 21 A N 0.789 123.470 122.820 -0.231 0.000 1.908 21 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 21 A C 2.270 179.712 177.584 -0.236 0.000 1.181 21 A CA 1.953 53.866 52.037 -0.206 0.000 0.627 21 A CB -1.012 17.915 19.000 -0.121 0.000 0.818 21 A HN 0.590 nan 8.150 nan 0.000 0.445 22 A N -0.735 121.952 122.820 -0.221 0.000 1.898 22 A HA 0.185 4.505 4.320 -0.000 0.000 0.216 22 A C 2.402 179.576 177.584 -0.684 0.000 1.181 22 A CA 1.824 53.707 52.037 -0.256 0.000 0.620 22 A CB -1.282 17.726 19.000 0.014 0.000 0.819 22 A HN 0.711 nan 8.150 nan 0.000 0.442 23 G N -1.865 106.243 108.800 -1.153 0.000 2.402 23 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 23 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 23 G C 1.555 175.935 174.900 -0.866 0.000 1.162 23 G CA 1.176 45.279 45.100 -1.662 0.000 0.777 23 G HN 0.543 nan 8.290 nan 0.000 0.539 24 Y N 1.591 121.261 120.300 -1.051 0.000 2.181 24 Y HA -0.120 4.429 4.550 -0.000 0.000 0.288 24 Y C 2.786 178.453 175.900 -0.388 0.000 1.146 24 Y CA 2.167 59.780 58.100 -0.812 0.000 1.164 24 Y CB -0.152 37.822 38.460 -0.810 0.000 0.982 24 Y HN 0.196 nan 8.280 nan 0.000 0.515 25 K N 0.413 120.608 120.400 -0.341 0.000 2.044 25 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 25 K C 1.965 178.380 176.600 -0.309 0.000 1.049 25 K CA 2.088 58.212 56.287 -0.272 0.000 0.927 25 K CB -0.633 31.756 32.500 -0.186 0.000 0.713 25 K HN 0.477 nan 8.250 nan 0.000 0.443 26 L N -0.407 120.620 121.223 -0.327 0.000 2.093 26 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 26 L C 2.557 179.297 176.870 -0.216 0.000 1.085 26 L CA 1.668 56.369 54.840 -0.233 0.000 0.755 26 L CB -0.599 41.329 42.059 -0.218 0.000 0.904 26 L HN 0.450 nan 8.230 nan 0.000 0.435 27 H N 0.142 119.001 119.070 -0.352 0.000 2.353 27 H HA -0.219 4.337 4.556 -0.000 0.000 0.300 27 H C 2.168 177.260 175.328 -0.392 0.000 1.090 27 H CA 2.064 57.898 56.048 -0.358 0.000 1.327 27 H CB 0.087 29.562 29.762 -0.479 0.000 1.383 27 H HN 0.296 nan 8.280 nan 0.000 0.508 28 E N -0.261 119.517 120.200 -0.702 0.000 2.058 28 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 28 E C 1.118 177.483 176.600 -0.392 0.000 0.997 28 E CA 1.528 57.566 56.400 -0.603 0.000 0.801 28 E CB -0.003 29.397 29.700 -0.500 0.000 0.746 28 E HN 0.595 nan 8.360 nan 0.000 0.450 29 D N -1.059 119.165 120.400 -0.294 0.000 2.363 29 D HA 0.018 4.658 4.640 -0.000 0.000 0.220 29 D C 0.981 177.178 176.300 -0.172 0.000 0.994 29 D CA 0.998 54.884 54.000 -0.190 0.000 0.890 29 D CB 0.338 41.057 40.800 -0.135 0.000 0.906 29 D HN 0.410 nan 8.370 nan 0.000 0.530 30 G N 1.405 110.068 108.800 -0.228 0.000 2.176 30 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.252 30 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.252 30 G C -0.044 174.818 174.900 -0.064 0.000 1.024 30 G CA 0.097 45.103 45.100 -0.156 0.000 0.755 30 G HN 0.361 nan 8.290 nan 0.000 0.507 31 E N -0.092 120.078 120.200 -0.051 0.000 2.222 31 E HA 0.715 5.065 4.350 -0.000 0.000 0.267 31 E C 0.355 176.999 176.600 0.074 0.000 0.963 31 E CA -0.105 56.300 56.400 0.009 0.000 0.837 31 E CB 1.568 31.266 29.700 -0.003 0.000 1.183 31 E HN 0.432 nan 8.360 nan 0.000 0.403 32 T N -2.073 112.554 114.554 0.121 0.000 2.903 32 T HA 0.673 5.023 4.350 -0.000 0.000 0.299 32 T C -0.551 174.285 174.700 0.228 0.000 1.093 32 T CA -0.913 61.316 62.100 0.216 0.000 1.002 32 T CB 1.191 70.178 68.868 0.199 0.000 1.127 32 T HN 0.325 nan 8.240 nan 0.000 0.488 33 V N -1.835 118.286 119.914 0.346 0.000 3.040 33 V HA 1.022 5.142 4.120 -0.000 0.000 0.312 33 V C 0.501 176.800 176.094 0.340 0.000 1.115 33 V CA -0.107 62.362 62.300 0.282 0.000 0.998 33 V CB 0.716 32.686 31.823 0.245 0.000 1.042 33 V HN 2.202 nan 8.190 nan 0.000 0.433 34 G N 1.910 110.841 108.800 0.219 0.000 2.746 34 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.685 34 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.685 34 G C 0.361 175.368 174.900 0.180 0.000 1.350 34 G CA -0.010 45.250 45.100 0.266 0.000 0.837 34 G HN 1.511 nan 8.290 nan 0.000 0.564 35 S N -0.038 115.758 115.700 0.160 0.000 2.399 35 S HA -0.107 4.362 4.470 -0.000 0.000 0.231 35 S C 1.801 176.422 174.600 0.034 0.000 1.022 35 S CA 1.911 60.164 58.200 0.089 0.000 0.983 35 S CB -0.206 63.048 63.200 0.090 0.000 0.803 35 S HN 0.664 nan 8.310 nan 0.000 0.480 36 N N 0.964 119.662 118.700 -0.004 0.000 2.322 36 N HA 0.197 4.937 4.740 -0.000 0.000 0.194 36 N C -0.578 174.737 175.510 -0.325 0.000 1.126 36 N CA 0.007 52.934 53.050 -0.204 0.000 0.845 36 N CB 0.236 38.549 38.487 -0.290 0.000 0.976 36 N HN -0.007 nan 8.380 nan 0.000 0.475 37 S N 0.700 116.337 115.700 -0.104 0.000 3.477 37 S HA -0.220 4.250 4.470 -0.000 0.000 0.426 37 S C -0.898 173.764 174.600 0.103 0.000 0.874 37 S CA 0.369 58.586 58.200 0.028 0.000 1.341 37 S CB -1.456 61.757 63.200 0.022 0.000 0.917 37 S HN 0.352 nan 8.310 nan 0.000 0.607 38 Y N 1.877 122.432 120.300 0.425 0.000 2.334 38 Y HA 0.539 5.089 4.550 -0.000 0.000 0.328 38 Y C -1.624 174.655 175.900 0.632 0.000 1.130 38 Y CA -2.212 56.196 58.100 0.513 0.000 1.163 38 Y CB 0.863 39.567 38.460 0.406 0.000 1.207 38 Y HN 0.171 nan 8.280 nan 0.000 0.471 39 P HA 0.212 nan 4.420 nan 0.000 0.282 39 P C -1.283 176.300 177.300 0.472 0.000 1.249 39 P CA -0.131 63.363 63.100 0.657 0.000 0.806 39 P CB 1.560 33.567 31.700 0.512 0.000 0.984 40 H N -1.387 117.921 119.070 0.397 0.000 2.949 40 H HA 0.531 5.087 4.556 -0.000 0.000 0.356 40 H C -0.488 174.987 175.328 0.244 0.000 1.212 40 H CA -1.214 55.003 56.048 0.282 0.000 1.136 40 H CB 0.749 30.599 29.762 0.147 0.000 1.869 40 H HN 0.103 nan 8.280 nan 0.000 0.556 41 K N 0.762 121.376 120.400 0.357 0.000 2.484 41 K HA 0.005 4.325 4.320 -0.000 0.000 0.280 41 K C -1.232 175.445 176.600 0.129 0.000 1.013 41 K CA 0.109 56.426 56.287 0.051 0.000 1.029 41 K CB 0.193 32.672 32.500 -0.035 0.000 0.902 41 K HN 0.545 nan 8.250 nan 0.000 0.481 42 Y N 3.641 123.847 120.300 -0.157 0.000 2.369 42 Y HA 0.163 4.713 4.550 -0.000 0.000 0.337 42 Y C 0.327 176.158 175.900 -0.115 0.000 0.961 42 Y CA -0.659 57.372 58.100 -0.114 0.000 1.186 42 Y CB 0.540 38.908 38.460 -0.153 0.000 1.139 42 Y HN 0.573 nan 8.280 nan 0.000 0.494 43 N N 3.975 122.266 118.700 -0.682 0.000 2.461 43 N HA -0.097 4.643 4.740 -0.000 0.000 0.188 43 N C -0.059 175.075 175.510 -0.627 0.000 1.134 43 N CA 0.525 53.186 53.050 -0.648 0.000 0.878 43 N CB -0.240 37.746 38.487 -0.835 0.000 0.972 43 N HN 0.733 nan 8.380 nan 0.000 0.456 44 N N 0.045 118.191 118.700 -0.923 0.000 2.756 44 N HA -0.212 4.528 4.740 -0.000 0.000 0.248 44 N C -0.188 175.145 175.510 -0.295 0.000 1.062 44 N CA 0.146 52.919 53.050 -0.462 0.000 0.696 44 N CB -1.567 36.952 38.487 0.053 0.000 0.946 44 N HN 0.194 nan 8.380 nan 0.000 0.548 45 Y N -0.090 120.037 120.300 -0.287 0.000 2.421 45 Y HA -0.030 4.520 4.550 -0.000 0.000 0.292 45 Y C 1.992 177.778 175.900 -0.189 0.000 1.136 45 Y CA 1.112 59.113 58.100 -0.166 0.000 1.255 45 Y CB -0.005 38.397 38.460 -0.097 0.000 0.991 45 Y HN 0.293 nan 8.280 nan 0.000 0.552 46 E N -0.701 119.411 120.200 -0.146 0.000 2.358 46 E HA 0.110 4.459 4.350 -0.000 0.000 0.195 46 E C 1.716 177.986 176.600 -0.550 0.000 1.010 46 E CA 0.750 56.898 56.400 -0.420 0.000 0.856 46 E CB -0.348 28.831 29.700 -0.870 0.000 0.795 46 E HN 0.362 nan 8.360 nan 0.000 0.504 47 G N 0.763 109.318 108.800 -0.409 0.000 2.272 47 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.280 47 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.280 47 G C -0.365 174.324 174.900 -0.352 0.000 1.067 47 G CA -0.201 44.726 45.100 -0.288 0.000 0.902 47 G HN 0.109 nan 8.290 nan 0.000 0.500 48 F N 0.450 120.186 119.950 -0.357 0.000 2.529 48 F HA 0.296 4.823 4.527 -0.000 0.000 0.365 48 F C 0.927 176.358 175.800 -0.615 0.000 1.102 48 F CA -0.896 56.731 58.000 -0.622 0.000 1.271 48 F CB 0.691 38.937 39.000 -1.257 0.000 1.120 48 F HN 0.023 nan 8.300 nan 0.000 0.579 49 D N 3.978 124.279 120.400 -0.165 0.000 2.713 49 D HA 0.095 4.734 4.640 -0.000 0.000 0.229 49 D C -0.166 176.130 176.300 -0.005 0.000 1.136 49 D CA -0.037 53.923 54.000 -0.066 0.000 1.010 49 D CB -0.681 40.118 40.800 -0.001 0.000 1.084 49 D HN 0.030 nan 8.370 nan 0.000 0.495 50 F N 0.480 120.463 119.950 0.056 0.000 2.553 50 F HA -0.013 4.514 4.527 -0.000 0.000 0.356 50 F C 2.045 177.875 175.800 0.051 0.000 1.142 50 F CA -0.251 57.744 58.000 -0.007 0.000 1.322 50 F CB 0.544 39.452 39.000 -0.153 0.000 1.126 50 F HN 0.021 nan 8.300 nan 0.000 0.599 51 S N 0.090 115.942 115.700 0.254 0.000 2.470 51 S HA 0.072 4.541 4.470 -0.000 0.000 0.225 51 S C 0.404 175.094 174.600 0.151 0.000 1.006 51 S CA 0.237 58.532 58.200 0.158 0.000 0.934 51 S CB -0.157 63.106 63.200 0.105 0.000 0.778 51 S HN 0.423 nan 8.310 nan 0.000 0.517 52 V N 0.768 120.789 119.914 0.178 0.000 2.850 52 V HA 0.755 4.875 4.120 -0.000 0.000 0.315 52 V C 0.151 176.408 176.094 0.272 0.000 1.064 52 V CA -1.254 61.146 62.300 0.167 0.000 0.979 52 V CB 1.507 33.396 31.823 0.109 0.000 1.039 52 V HN 0.242 nan 8.190 nan 0.000 0.452 53 S N 2.491 118.284 115.700 0.154 0.000 2.603 53 S HA 0.488 4.958 4.470 -0.000 0.000 0.268 53 S C 0.440 174.942 174.600 -0.163 0.000 1.317 53 S CA 0.033 58.270 58.200 0.062 0.000 1.012 53 S CB 0.848 64.054 63.200 0.010 0.000 0.926 53 S HN 1.768 nan 8.310 nan 0.000 0.539 54 S N 1.320 116.713 115.700 -0.511 0.000 2.634 54 S HA 0.509 4.979 4.470 -0.000 0.000 0.261 54 S C -2.415 171.923 174.600 -0.436 0.000 1.271 54 S CA -1.143 56.445 58.200 -1.021 0.000 0.985 54 S CB -0.727 61.900 63.200 -0.956 0.000 0.968 54 S HN 0.787 nan 8.310 nan 0.000 0.568 55 P HA 0.247 nan 4.420 nan 0.000 0.271 55 P C -1.353 175.509 177.300 -0.730 0.000 1.218 55 P CA -0.137 62.616 63.100 -0.578 0.000 0.780 55 P CB 0.085 31.534 31.700 -0.420 0.000 0.901 56 Y N 0.774 120.793 120.300 -0.469 0.000 2.457 56 Y HA 0.488 5.038 4.550 -0.000 0.000 0.333 56 Y C 0.184 175.593 175.900 -0.819 0.000 1.119 56 Y CA -0.308 57.510 58.100 -0.471 0.000 1.143 56 Y CB 1.211 39.580 38.460 -0.151 0.000 1.230 56 Y HN 0.295 nan 8.280 nan 0.000 0.469 57 Y N -0.346 119.723 120.300 -0.386 0.000 2.477 57 Y HA 0.422 4.972 4.550 -0.000 0.000 0.347 57 Y C -0.494 175.003 175.900 -0.673 0.000 0.981 57 Y CA -1.483 56.275 58.100 -0.571 0.000 1.033 57 Y CB 1.986 39.889 38.460 -0.928 0.000 1.245 57 Y HN 0.553 nan 8.280 nan 0.000 0.455 58 E N 2.706 122.756 120.200 -0.251 0.000 2.195 58 E HA 0.447 4.797 4.350 -0.000 0.000 0.271 58 E C -1.542 175.081 176.600 0.038 0.000 0.923 58 E CA -0.875 55.377 56.400 -0.248 0.000 0.790 58 E CB 2.835 32.357 29.700 -0.296 0.000 1.155 58 E HN 0.708 nan 8.360 nan 0.000 0.402 59 W N 3.437 124.598 121.300 -0.233 0.000 3.274 59 W HA 0.332 4.991 4.660 -0.000 0.000 0.327 59 W C -3.147 173.135 176.519 -0.395 0.000 1.172 59 W CA -2.349 54.876 57.345 -0.199 0.000 1.217 59 W CB 2.021 31.568 29.460 0.146 0.000 1.376 59 W HN 0.421 nan 8.180 nan 0.000 0.507 60 P HA 0.169 nan 4.420 nan 0.000 0.268 60 P C -0.607 176.209 177.300 -0.807 0.000 1.205 60 P CA 0.397 62.828 63.100 -1.115 0.000 0.771 60 P CB 1.083 31.802 31.700 -1.635 0.000 0.858 61 I N 3.507 123.788 120.570 -0.481 0.000 2.436 61 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 61 I C -1.242 174.752 176.117 -0.205 0.000 1.010 61 I CA -1.056 60.038 61.300 -0.345 0.000 1.098 61 I CB 0.857 38.557 38.000 -0.500 0.000 1.266 61 I HN 0.098 nan 8.210 nan 0.000 0.434 62 L N 6.692 127.882 121.223 -0.055 0.000 2.295 62 L HA 0.364 4.703 4.340 -0.000 0.000 0.285 62 L C 1.433 178.443 176.870 0.234 0.000 1.035 62 L CA -0.487 54.398 54.840 0.075 0.000 0.806 62 L CB 1.853 43.952 42.059 0.065 0.000 1.214 62 L HN 0.759 nan 8.230 nan 0.000 0.426 63 S N -0.575 115.270 115.700 0.242 0.000 2.474 63 S HA -0.149 4.321 4.470 -0.000 0.000 0.235 63 S C 1.690 176.343 174.600 0.088 0.000 0.997 63 S CA 0.871 59.169 58.200 0.163 0.000 0.949 63 S CB -0.268 62.942 63.200 0.017 0.000 0.766 63 S HN 0.805 nan 8.310 nan 0.000 0.517 64 S N 0.500 116.253 115.700 0.089 0.000 2.489 64 S HA 0.389 4.859 4.470 -0.000 0.000 0.228 64 S C 1.764 176.406 174.600 0.070 0.000 0.995 64 S CA 0.631 58.868 58.200 0.061 0.000 0.934 64 S CB -0.673 62.559 63.200 0.053 0.000 0.771 64 S HN 1.406 nan 8.310 nan 0.000 0.522 65 G N 0.756 109.618 108.800 0.102 0.000 2.213 65 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.236 65 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.236 65 G C -0.364 174.585 174.900 0.081 0.000 0.991 65 G CA 0.056 45.214 45.100 0.097 0.000 0.629 65 G HN 0.539 nan 8.290 nan 0.000 0.517 66 D N 0.358 120.803 120.400 0.074 0.000 2.329 66 D HA 0.474 5.114 4.640 -0.000 0.000 0.246 66 D C 0.736 177.087 176.300 0.085 0.000 1.111 66 D CA -0.152 53.888 54.000 0.067 0.000 0.941 66 D CB 1.874 42.706 40.800 0.053 0.000 1.169 66 D HN 0.118 nan 8.370 nan 0.000 0.441 67 V N 2.127 122.100 119.914 0.098 0.000 2.583 67 V HA -0.039 4.081 4.120 -0.000 0.000 0.287 67 V C 0.075 176.259 176.094 0.150 0.000 1.051 67 V CA -0.581 61.815 62.300 0.159 0.000 1.010 67 V CB 0.439 32.371 31.823 0.182 0.000 0.988 67 V HN 0.385 nan 8.190 nan 0.000 0.478 68 Y N 4.393 124.682 120.300 -0.018 0.000 2.717 68 Y HA 0.132 4.681 4.550 -0.000 0.000 0.330 68 Y C 1.290 177.198 175.900 0.013 0.000 1.217 68 Y CA 0.636 58.626 58.100 -0.183 0.000 1.506 68 Y CB 0.973 39.009 38.460 -0.708 0.000 1.268 68 Y HN 0.727 nan 8.280 nan 0.000 0.561 69 S N 2.122 117.439 115.700 -0.639 0.000 2.900 69 S HA 0.433 4.903 4.470 -0.000 0.000 0.253 69 S C 0.883 175.192 174.600 -0.485 0.000 1.029 69 S CA 0.013 57.995 58.200 -0.365 0.000 1.096 69 S CB 0.257 63.375 63.200 -0.136 0.000 1.067 69 S HN 1.490 nan 8.310 nan 0.000 0.610 70 G N 0.205 108.370 108.800 -1.059 0.000 2.296 70 G HA2 0.009 3.969 3.960 -0.000 0.000 0.188 70 G HA3 0.009 3.969 3.960 -0.000 0.000 0.188 70 G C 0.631 175.404 174.900 -0.211 0.000 1.000 70 G CA -0.054 44.772 45.100 -0.456 0.000 0.672 70 G HN 0.922 nan 8.290 nan 0.000 0.483 71 G N 0.608 109.254 108.800 -0.257 0.000 2.580 71 G HA2 0.451 4.411 3.960 -0.000 0.000 0.225 71 G HA3 0.451 4.411 3.960 -0.000 0.000 0.225 71 G C 0.545 175.582 174.900 0.228 0.000 1.521 71 G CA 0.684 45.792 45.100 0.013 0.000 1.068 71 G HN 0.868 nan 8.290 nan 0.000 0.564 72 S N 2.076 117.889 115.700 0.189 0.000 2.516 72 S HA 0.199 4.669 4.470 -0.000 0.000 0.282 72 S C -0.957 173.795 174.600 0.254 0.000 1.286 72 S CA -0.519 57.797 58.200 0.194 0.000 1.066 72 S CB 1.654 64.921 63.200 0.111 0.000 0.884 72 S HN 0.484 nan 8.310 nan 0.000 0.491 73 P HA 0.097 nan 4.420 nan 0.000 0.227 73 P C 0.867 178.070 177.300 -0.161 0.000 1.161 73 P CA 0.814 63.783 63.100 -0.218 0.000 0.788 73 P CB -0.187 31.345 31.700 -0.280 0.000 0.822 74 G N 0.270 109.063 108.800 -0.011 0.000 2.693 74 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.226 74 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.226 74 G C 0.796 175.727 174.900 0.052 0.000 1.354 74 G CA -0.061 45.050 45.100 0.017 0.000 0.873 74 G HN 0.368 nan 8.290 nan 0.000 0.562 75 A N -0.858 122.013 122.820 0.084 0.000 2.169 75 A HA 0.429 4.749 4.320 -0.000 0.000 0.210 75 A C 0.724 178.383 177.584 0.125 0.000 1.168 75 A CA 1.623 53.758 52.037 0.164 0.000 0.813 75 A CB 0.035 19.127 19.000 0.153 0.000 0.861 75 A HN 0.661 nan 8.150 nan 0.000 0.481 76 D N 0.427 120.851 120.400 0.039 0.000 2.217 76 D HA 0.585 5.225 4.640 -0.000 0.000 0.248 76 D C -0.122 176.065 176.300 -0.189 0.000 1.008 76 D CA -0.120 53.864 54.000 -0.026 0.000 0.914 76 D CB 1.048 41.871 40.800 0.037 0.000 1.182 76 D HN 0.067 nan 8.370 nan 0.000 0.451 77 R N 0.088 120.436 120.500 -0.255 0.000 2.707 77 R HA 0.514 4.853 4.340 -0.000 0.000 0.272 77 R C -0.855 175.218 176.300 -0.378 0.000 1.011 77 R CA -0.954 54.926 56.100 -0.366 0.000 0.893 77 R CB 1.673 31.706 30.300 -0.444 0.000 1.233 77 R HN 0.341 nan 8.270 nan 0.000 0.464 78 V N -1.205 118.535 119.914 -0.289 0.000 2.547 78 V HA 0.737 4.857 4.120 -0.000 0.000 0.299 78 V C -0.055 175.896 176.094 -0.237 0.000 1.040 78 V CA -0.834 61.318 62.300 -0.247 0.000 0.913 78 V CB 1.966 33.732 31.823 -0.095 0.000 0.992 78 V HN 0.368 nan 8.190 nan 0.000 0.449 79 V N 5.667 125.364 119.914 -0.362 0.000 2.409 79 V HA 0.689 4.809 4.120 -0.000 0.000 0.291 79 V C -0.339 175.563 176.094 -0.319 0.000 1.020 79 V CA -0.273 61.726 62.300 -0.501 0.000 0.848 79 V CB 0.961 32.281 31.823 -0.837 0.000 0.990 79 V HN 0.978 nan 8.190 nan 0.000 0.430 80 F N 2.891 122.751 119.950 -0.151 0.000 2.640 80 F HA 0.883 5.410 4.527 -0.000 0.000 0.324 80 F C -0.288 175.584 175.800 0.120 0.000 1.077 80 F CA -1.111 56.851 58.000 -0.064 0.000 0.965 80 F CB 1.380 40.361 39.000 -0.033 0.000 1.351 80 F HN 0.482 nan 8.300 nan 0.000 0.487 81 N N -0.875 118.031 118.700 0.343 0.000 2.741 81 N HA 0.232 4.972 4.740 -0.000 0.000 0.310 81 N C 0.122 175.918 175.510 0.476 0.000 1.295 81 N CA -0.642 52.599 53.050 0.319 0.000 0.893 81 N CB 0.594 39.186 38.487 0.174 0.000 1.247 81 N HN 0.875 nan 8.380 nan 0.000 0.596 82 E N -0.865 119.578 120.200 0.404 0.000 2.333 82 E HA -0.064 4.285 4.350 -0.000 0.000 0.198 82 E C 0.164 176.964 176.600 0.332 0.000 1.007 82 E CA 0.734 57.383 56.400 0.415 0.000 0.845 82 E CB -0.263 29.631 29.700 0.322 0.000 0.766 82 E HN 0.578 nan 8.360 nan 0.000 0.507 83 N N 0.719 119.528 118.700 0.182 0.000 2.383 83 N HA -0.043 4.697 4.740 -0.000 0.000 0.192 83 N C -0.146 175.300 175.510 -0.108 0.000 1.141 83 N CA -0.083 53.001 53.050 0.056 0.000 0.851 83 N CB 0.248 38.755 38.487 0.034 0.000 0.976 83 N HN 0.035 nan 8.380 nan 0.000 0.465 84 N N 1.558 120.146 118.700 -0.185 0.000 2.758 84 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 84 N C -1.347 174.014 175.510 -0.247 0.000 1.076 84 N CA 0.755 53.477 53.050 -0.547 0.000 0.696 84 N CB -1.114 36.687 38.487 -1.143 0.000 0.979 84 N HN 0.423 nan 8.380 nan 0.000 0.550 85 Q N -0.054 119.710 119.800 -0.061 0.000 2.309 85 Q HA 0.483 4.823 4.340 -0.000 0.000 0.264 85 Q C -0.324 175.672 176.000 -0.007 0.000 1.008 85 Q CA -1.121 54.658 55.803 -0.039 0.000 0.853 85 Q CB 1.810 30.544 28.738 -0.007 0.000 1.314 85 Q HN 0.310 nan 8.270 nan 0.000 0.448 86 L N 1.549 122.744 121.223 -0.047 0.000 2.360 86 L HA 0.261 4.601 4.340 -0.000 0.000 0.276 86 L C 0.314 177.091 176.870 -0.154 0.000 1.121 86 L CA 0.651 55.442 54.840 -0.082 0.000 0.845 86 L CB 0.791 42.795 42.059 -0.093 0.000 1.143 86 L HN 0.869 nan 8.230 nan 0.000 0.452 87 A N 3.660 126.288 122.820 -0.320 0.000 1.924 87 A HA 0.675 4.995 4.320 -0.000 0.000 0.211 87 A C 0.890 178.098 177.584 -0.627 0.000 1.198 87 A CA 0.821 52.472 52.037 -0.643 0.000 0.657 87 A CB -0.385 17.861 19.000 -1.257 0.000 0.852 87 A HN 0.966 nan 8.150 nan 0.000 0.454 88 G N -2.410 106.064 108.800 -0.544 0.000 2.356 88 G HA2 0.455 4.415 3.960 -0.000 0.000 0.294 88 G HA3 0.455 4.415 3.960 -0.000 0.000 0.294 88 G C -1.841 172.811 174.900 -0.413 0.000 1.423 88 G CA -0.065 44.833 45.100 -0.337 0.000 0.806 88 G HN 0.525 nan 8.290 nan 0.000 0.527 89 V N 1.246 120.928 119.914 -0.387 0.000 2.409 89 V HA 0.684 4.804 4.120 -0.000 0.000 0.291 89 V C 0.382 176.283 176.094 -0.322 0.000 1.020 89 V CA -0.535 61.511 62.300 -0.424 0.000 0.848 89 V CB 0.805 32.279 31.823 -0.583 0.000 0.990 89 V HN 0.877 nan 8.190 nan 0.000 0.430 90 I N 1.543 121.905 120.570 -0.346 0.000 3.067 90 I HA 0.974 5.144 4.170 -0.000 0.000 0.312 90 I C -0.397 175.680 176.117 -0.067 0.000 1.073 90 I CA -0.543 60.605 61.300 -0.255 0.000 1.016 90 I CB 2.647 40.393 38.000 -0.423 0.000 1.227 90 I HN 0.550 nan 8.210 nan 0.000 0.456 91 T N -0.709 113.936 114.554 0.151 0.000 2.889 91 T HA 0.377 4.727 4.350 -0.000 0.000 0.315 91 T C -0.001 174.844 174.700 0.241 0.000 1.291 91 T CA -0.385 61.838 62.100 0.205 0.000 1.028 91 T CB 1.259 70.209 68.868 0.137 0.000 1.235 91 T HN 0.730 nan 8.240 nan 0.000 0.491 92 H N 1.531 120.698 119.070 0.162 0.000 2.512 92 H HA 0.173 4.729 4.556 -0.000 0.000 0.279 92 H C 0.749 176.085 175.328 0.013 0.000 0.999 92 H CA 0.651 56.671 56.048 -0.048 0.000 1.283 92 H CB 0.095 29.769 29.762 -0.146 0.000 1.421 92 H HN 0.490 nan 8.280 nan 0.000 0.554 93 T N 0.575 115.228 114.554 0.165 0.000 2.793 93 T HA 0.252 4.601 4.350 -0.000 0.000 0.289 93 T C 1.234 175.992 174.700 0.095 0.000 0.956 93 T CA 0.928 63.093 62.100 0.109 0.000 1.177 93 T CB 0.320 69.243 68.868 0.093 0.000 0.897 93 T HN 0.637 nan 8.240 nan 0.000 0.533 94 G N 2.139 110.983 108.800 0.073 0.000 2.194 94 G HA2 -0.028 3.931 3.960 -0.000 0.000 0.236 94 G HA3 -0.028 3.931 3.960 -0.000 0.000 0.236 94 G C 0.163 175.104 174.900 0.070 0.000 0.987 94 G CA -0.156 44.983 45.100 0.065 0.000 0.635 94 G HN 1.132 nan 8.290 nan 0.000 0.520 95 A N 0.074 122.943 122.820 0.081 0.000 2.320 95 A HA 0.913 5.233 4.320 -0.000 0.000 0.334 95 A C 0.598 178.207 177.584 0.041 0.000 1.147 95 A CA 0.747 52.831 52.037 0.078 0.000 0.820 95 A CB 1.197 20.268 19.000 0.118 0.000 1.218 95 A HN 1.810 nan 8.150 nan 0.000 0.482 96 S N 0.712 116.429 115.700 0.028 0.000 2.669 96 S HA 0.709 5.179 4.470 -0.000 0.000 0.270 96 S C 1.020 175.609 174.600 -0.017 0.000 1.225 96 S CA 0.139 58.340 58.200 0.001 0.000 0.991 96 S CB 0.608 63.810 63.200 0.002 0.000 0.987 96 S HN 2.623 nan 8.310 nan 0.000 0.552 97 G N 1.882 110.659 108.800 -0.038 0.000 2.652 97 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.318 97 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.318 97 G C 0.259 175.093 174.900 -0.110 0.000 1.295 97 G CA 0.832 45.898 45.100 -0.058 0.000 0.999 97 G HN 1.062 nan 8.290 nan 0.000 0.548 98 N N 1.471 120.116 118.700 -0.092 0.000 2.321 98 N HA 0.175 4.915 4.740 -0.000 0.000 0.242 98 N C 0.250 175.739 175.510 -0.036 0.000 1.141 98 N CA 0.031 52.985 53.050 -0.159 0.000 0.864 98 N CB -0.136 38.301 38.487 -0.082 0.000 1.100 98 N HN 0.456 nan 8.380 nan 0.000 0.510 99 N N -0.097 118.606 118.700 0.004 0.000 2.424 99 N HA 0.182 4.922 4.740 -0.000 0.000 0.257 99 N C -0.776 174.747 175.510 0.023 0.000 1.250 99 N CA 0.439 53.534 53.050 0.075 0.000 0.946 99 N CB 0.501 39.039 38.487 0.085 0.000 1.175 99 N HN 0.026 nan 8.380 nan 0.000 0.477 100 F N -0.740 119.355 119.950 0.240 0.000 2.579 100 F HA 0.532 5.058 4.527 -0.000 0.000 0.324 100 F C 0.341 176.328 175.800 0.312 0.000 1.058 100 F CA -0.907 57.225 58.000 0.221 0.000 0.944 100 F CB 1.509 40.662 39.000 0.255 0.000 1.245 100 F HN 0.126 nan 8.300 nan 0.000 0.477 101 V N -2.365 117.843 119.914 0.489 0.000 3.102 101 V HA 0.962 5.082 4.120 -0.000 0.000 0.312 101 V C -0.475 175.757 176.094 0.229 0.000 1.135 101 V CA -1.107 61.431 62.300 0.397 0.000 1.022 101 V CB 0.733 32.694 31.823 0.230 0.000 1.056 101 V HN 0.883 nan 8.190 nan 0.000 0.436 102 E N -0.238 120.015 120.200 0.090 0.000 2.343 102 E HA 0.513 4.863 4.350 -0.000 0.000 0.269 102 E C -0.292 176.304 176.600 -0.008 0.000 1.047 102 E CA -0.230 56.090 56.400 -0.133 0.000 0.874 102 E CB 1.021 30.589 29.700 -0.220 0.000 1.033 102 E HN 1.065 nan 8.360 nan 0.000 0.409 103 c N 2.633 121.228 118.600 -0.007 0.000 2.369 103 c HA 0.726 5.296 4.570 -0.000 0.000 0.358 103 c C 1.176 175.339 174.090 0.122 0.000 1.274 103 c CA -0.038 56.341 56.329 0.084 0.000 1.935 103 c CB -0.017 42.569 42.510 0.127 0.000 2.431 103 c HN 0.919 nan 8.230 nan 0.000 0.545 104 T N 0.000 114.611 114.554 0.096 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 104 T CA 0.000 62.135 62.100 0.058 0.000 1.349 104 T CB 0.000 68.886 68.868 0.030 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658