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 1yij_1_Z DATA FIRST_RESID 10 DATA SEQUENCE RSGRFGARYG RVSRRRVAEI ESEMNEDHAC PNCGEDRVDR QGTGIWQCSY DATA SEQUENCE CDYKFTGGSY KPETPGGKTV RRS 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 10 R HA 0.000 nan 4.340 nan 0.000 0.000 10 R C 0.000 176.200 176.300 -0.166 0.000 0.000 10 R CA 0.000 56.050 56.100 -0.084 0.000 0.000 10 R CB 0.000 30.275 30.300 -0.042 0.000 0.000 11 S N 0.680 116.300 115.700 -0.135 0.000 2.671 11 S HA 0.141 4.611 4.470 0.000 0.000 0.220 11 S C 1.266 175.796 174.600 -0.116 0.000 0.951 11 S CA 0.269 58.339 58.200 -0.216 0.000 0.932 11 S CB 0.549 63.785 63.200 0.060 0.000 0.777 11 S HN 0.592 nan 8.310 nan 0.000 0.508 12 G N 2.776 111.524 108.800 -0.086 0.000 2.470 12 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 12 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 12 G C 1.452 176.337 174.900 -0.024 0.000 1.121 12 G CA 0.337 45.422 45.100 -0.024 0.000 0.766 12 G HN 0.651 nan 8.290 nan 0.000 0.553 13 R N -0.760 119.667 120.500 -0.123 0.000 2.235 13 R HA 0.185 4.525 4.340 0.000 0.000 0.213 13 R C 1.669 178.026 176.300 0.095 0.000 1.059 13 R CA 0.611 56.664 56.100 -0.078 0.000 0.997 13 R CB -0.548 29.643 30.300 -0.181 0.000 0.884 13 R HN 0.400 nan 8.270 nan 0.000 0.462 14 F N 1.703 121.715 119.950 0.104 0.000 2.780 14 F HA 0.181 4.708 4.527 0.000 0.000 0.299 14 F C 1.796 177.646 175.800 0.083 0.000 1.146 14 F CA -0.065 58.049 58.000 0.190 0.000 1.428 14 F CB 0.197 39.377 39.000 0.300 0.000 1.115 14 F HN 0.371 nan 8.300 nan 0.000 0.583 15 G N 1.428 110.355 108.800 0.211 0.000 2.596 15 G HA2 -0.392 3.568 3.960 0.000 0.000 0.295 15 G HA3 -0.392 3.568 3.960 0.000 0.000 0.295 15 G C 0.800 175.740 174.900 0.067 0.000 1.240 15 G CA 0.113 45.272 45.100 0.098 0.000 0.985 15 G HN 0.446 nan 8.290 nan 0.000 0.555 16 A N 0.255 123.075 122.820 0.000 0.000 2.370 16 A HA 0.515 4.835 4.320 0.000 0.000 0.238 16 A C 1.298 178.817 177.584 -0.108 0.000 1.289 16 A CA 0.798 52.817 52.037 -0.030 0.000 0.885 16 A CB -0.127 18.853 19.000 -0.033 0.000 0.961 16 A HN 0.548 nan 8.150 nan 0.000 0.499 17 R N -2.129 118.247 120.500 -0.207 0.000 2.573 17 R HA 0.513 4.853 4.340 0.000 0.000 0.272 17 R C -0.108 175.866 176.300 -0.543 0.000 1.009 17 R CA -0.431 55.324 56.100 -0.575 0.000 1.059 17 R CB 0.312 29.928 30.300 -1.139 0.000 1.112 17 R HN 0.437 nan 8.270 nan 0.000 0.517 18 Y N -1.139 119.097 120.300 -0.107 0.000 3.707 18 Y HA -0.336 4.214 4.550 -0.000 0.000 0.395 18 Y C 0.842 176.696 175.900 -0.076 0.000 1.233 18 Y CA 0.898 58.917 58.100 -0.136 0.000 2.151 18 Y CB -1.689 36.605 38.460 -0.276 0.000 0.880 18 Y HN 1.050 nan 8.280 nan 0.000 0.464 19 G N -0.248 108.584 108.800 0.054 0.000 2.707 19 G HA2 -0.136 3.824 3.960 0.000 0.000 0.686 19 G HA3 -0.136 3.824 3.960 0.000 0.000 0.686 19 G C 0.116 175.054 174.900 0.064 0.000 1.315 19 G CA -0.184 44.942 45.100 0.043 0.000 0.832 19 G HN 0.304 nan 8.290 nan 0.000 0.573 20 R N -0.352 120.175 120.500 0.045 0.000 2.147 20 R HA -0.067 4.273 4.340 0.000 0.000 0.225 20 R C 2.785 179.114 176.300 0.049 0.000 1.120 20 R CA 2.302 58.430 56.100 0.047 0.000 0.891 20 R CB -0.998 29.320 30.300 0.031 0.000 0.822 20 R HN 0.494 nan 8.270 nan 0.000 0.433 21 V N 1.091 121.025 119.914 0.034 0.000 2.236 21 V HA -0.363 3.757 4.120 0.000 0.000 0.255 21 V C 2.409 178.521 176.094 0.030 0.000 1.068 21 V CA 2.317 64.632 62.300 0.026 0.000 1.044 21 V CB -0.686 31.147 31.823 0.015 0.000 0.653 21 V HN 0.401 nan 8.190 nan 0.000 0.448 22 S N 0.112 115.831 115.700 0.032 0.000 2.378 22 S HA -0.275 4.195 4.470 0.000 0.000 0.221 22 S C 1.964 176.606 174.600 0.069 0.000 1.037 22 S CA 2.289 60.500 58.200 0.018 0.000 1.069 22 S CB -0.478 62.718 63.200 -0.007 0.000 1.006 22 S HN 0.793 nan 8.310 nan 0.000 0.423 23 R N 1.427 122.013 120.500 0.144 0.000 2.237 23 R HA 0.095 4.435 4.340 0.000 0.000 0.219 23 R C 2.209 178.604 176.300 0.159 0.000 1.080 23 R CA 1.067 57.331 56.100 0.273 0.000 0.995 23 R CB -0.273 30.284 30.300 0.428 0.000 0.875 23 R HN 0.287 nan 8.270 nan 0.000 0.462 24 R N 1.448 122.006 120.500 0.096 0.000 2.073 24 R HA 0.019 4.359 4.340 0.000 0.000 0.229 24 R C 1.880 178.203 176.300 0.039 0.000 1.120 24 R CA 1.040 57.176 56.100 0.059 0.000 0.967 24 R CB 0.004 30.330 30.300 0.043 0.000 0.862 24 R HN 0.226 nan 8.270 nan 0.000 0.436 25 R N 0.053 120.571 120.500 0.030 0.000 2.189 25 R HA -0.009 4.331 4.340 0.000 0.000 0.218 25 R C 2.136 178.429 176.300 -0.012 0.000 1.074 25 R CA 0.815 56.916 56.100 0.002 0.000 0.991 25 R CB 0.090 30.382 30.300 -0.013 0.000 0.883 25 R HN 0.118 nan 8.270 nan 0.000 0.457 26 V N 0.698 120.627 119.914 0.025 0.000 2.323 26 V HA -0.167 3.953 4.120 0.000 0.000 0.244 26 V C 2.431 178.521 176.094 -0.006 0.000 1.041 26 V CA 1.883 64.195 62.300 0.019 0.000 1.025 26 V CB -0.586 31.326 31.823 0.148 0.000 0.656 26 V HN 0.342 nan 8.190 nan 0.000 0.451 27 A N -0.203 122.624 122.820 0.012 0.000 1.883 27 A HA -0.277 4.043 4.320 0.000 0.000 0.217 27 A C 2.140 179.724 177.584 0.001 0.000 1.186 27 A CA 2.165 54.200 52.037 -0.004 0.000 0.624 27 A CB -0.525 18.481 19.000 0.009 0.000 0.822 27 A HN 0.632 nan 8.150 nan 0.000 0.444 28 E N -0.319 119.884 120.200 0.005 0.000 2.012 28 E HA -0.182 4.168 4.350 0.000 0.000 0.197 28 E C 1.978 178.584 176.600 0.010 0.000 1.007 28 E CA 1.431 57.836 56.400 0.008 0.000 0.816 28 E CB -0.373 29.331 29.700 0.007 0.000 0.762 28 E HN 0.659 nan 8.360 nan 0.000 0.451 29 I N 1.393 121.952 120.570 -0.018 0.000 2.145 29 I HA -0.332 3.838 4.170 0.000 0.000 0.244 29 I C 2.299 178.431 176.117 0.025 0.000 1.075 29 I CA 1.507 62.788 61.300 -0.032 0.000 1.332 29 I CB -0.455 37.436 38.000 -0.182 0.000 1.033 29 I HN 0.179 nan 8.210 nan 0.000 0.410 30 E N -0.022 120.183 120.200 0.008 0.000 2.150 30 E HA -0.179 4.171 4.350 0.000 0.000 0.193 30 E C 2.240 178.880 176.600 0.067 0.000 0.985 30 E CA 1.228 57.656 56.400 0.046 0.000 0.814 30 E CB -0.106 29.596 29.700 0.003 0.000 0.752 30 E HN 0.364 nan 8.360 nan 0.000 0.466 31 S N 1.085 116.812 115.700 0.045 0.000 2.348 31 S HA -0.237 4.233 4.470 0.000 0.000 0.221 31 S C 2.033 176.678 174.600 0.075 0.000 1.033 31 S CA 1.450 59.676 58.200 0.045 0.000 1.010 31 S CB -0.094 63.122 63.200 0.027 0.000 0.891 31 S HN 0.274 nan 8.310 nan 0.000 0.442 32 E N -0.148 120.109 120.200 0.095 0.000 2.204 32 E HA -0.121 4.229 4.350 0.000 0.000 0.194 32 E C 2.084 178.841 176.600 0.261 0.000 0.989 32 E CA 0.800 57.283 56.400 0.139 0.000 0.824 32 E CB -0.181 29.594 29.700 0.126 0.000 0.756 32 E HN 0.590 nan 8.360 nan 0.000 0.477 33 M N 0.550 120.314 119.600 0.273 0.000 2.175 33 M HA -0.116 4.364 4.480 0.000 0.000 0.264 33 M C 0.964 177.536 176.300 0.454 0.000 1.063 33 M CA 1.219 56.771 55.300 0.419 0.000 1.119 33 M CB 0.119 32.923 32.600 0.341 0.000 1.377 33 M HN 0.017 nan 8.290 nan 0.000 0.415 34 N N 0.810 119.658 118.700 0.247 0.000 2.412 34 N HA 0.037 4.777 4.740 0.000 0.000 0.184 34 N C -0.276 175.270 175.510 0.060 0.000 1.101 34 N CA 0.276 53.424 53.050 0.164 0.000 0.881 34 N CB -0.071 38.468 38.487 0.086 0.000 0.969 34 N HN 0.517 nan 8.380 nan 0.000 0.459 35 E N 1.021 121.206 120.200 -0.025 0.000 2.425 35 E HA -0.009 4.341 4.350 0.000 0.000 0.258 35 E C -0.368 175.929 176.600 -0.505 0.000 1.151 35 E CA 0.063 56.322 56.400 -0.235 0.000 0.958 35 E CB 0.622 30.171 29.700 -0.252 0.000 0.968 35 E HN 0.090 nan 8.360 nan 0.000 0.451 36 D N 1.300 121.501 120.400 -0.331 0.000 2.424 36 D HA 0.067 4.707 4.640 0.000 0.000 0.244 36 D C -0.401 175.655 176.300 -0.406 0.000 1.134 36 D CA 0.626 54.480 54.000 -0.244 0.000 0.881 36 D CB 0.491 41.227 40.800 -0.107 0.000 1.191 36 D HN 0.283 nan 8.370 nan 0.000 0.445 37 H N 0.005 119.109 119.070 0.056 0.000 2.600 37 H HA 0.419 4.975 4.556 0.000 0.000 0.357 37 H C -0.447 174.909 175.328 0.048 0.000 1.106 37 H CA -0.798 55.270 56.048 0.034 0.000 1.193 37 H CB 1.771 31.544 29.762 0.017 0.000 1.594 37 H HN 0.340 nan 8.280 nan 0.000 0.526 38 A N 2.452 125.355 122.820 0.138 0.000 2.410 38 A HA 0.156 4.476 4.320 0.000 0.000 0.292 38 A C 0.897 178.532 177.584 0.085 0.000 1.232 38 A CA -0.343 51.742 52.037 0.079 0.000 0.893 38 A CB -0.689 18.331 19.000 0.033 0.000 1.131 38 A HN 0.820 nan 8.150 nan 0.000 0.530 39 C N 5.382 124.747 119.300 0.108 0.000 2.611 39 C HA 0.227 4.687 4.460 0.000 0.000 0.416 39 C C -0.606 174.371 174.990 -0.021 0.000 1.366 39 C CA -0.929 58.156 59.018 0.112 0.000 1.761 39 C CB -0.072 27.772 27.740 0.173 0.000 2.619 39 C HN 0.791 nan 8.230 nan 0.000 0.606 40 P HA -0.067 nan 4.420 nan 0.000 0.214 40 P C 1.249 178.406 177.300 -0.238 0.000 1.162 40 P CA 1.443 64.407 63.100 -0.226 0.000 0.879 40 P CB -0.019 31.466 31.700 -0.359 0.000 0.786 41 N N -0.392 118.081 118.700 -0.378 0.000 2.003 41 N HA -0.152 4.588 4.740 0.000 0.000 0.198 41 N C 1.280 176.696 175.510 -0.157 0.000 1.073 41 N CA 1.635 54.454 53.050 -0.384 0.000 0.875 41 N CB -1.375 36.832 38.487 -0.467 0.000 1.074 41 N HN 0.282 nan 8.380 nan 0.000 0.435 42 C N -2.537 116.735 119.300 -0.047 0.000 1.780 42 C HA 0.696 5.156 4.460 0.000 0.000 0.280 42 C C 1.843 176.835 174.990 0.004 0.000 2.989 42 C CA 0.068 59.102 59.018 0.027 0.000 1.799 42 C CB -0.128 27.714 27.740 0.170 0.000 2.096 42 C HN 0.466 nan 8.230 nan 0.000 0.355 43 G N -0.811 107.996 108.800 0.011 0.000 3.342 43 G HA2 0.307 4.267 3.960 0.000 0.000 0.252 43 G HA3 0.307 4.267 3.960 0.000 0.000 0.252 43 G C -0.045 174.846 174.900 -0.015 0.000 1.011 43 G CA 0.090 45.184 45.100 -0.010 0.000 0.869 43 G HN 0.689 nan 8.290 nan 0.000 0.514 44 E N 1.780 121.967 120.200 -0.023 0.000 2.415 44 E HA 0.154 4.504 4.350 0.000 0.000 0.263 44 E C -0.329 176.272 176.600 0.002 0.000 0.995 44 E CA -0.148 56.210 56.400 -0.071 0.000 0.915 44 E CB 0.582 30.158 29.700 -0.207 0.000 0.951 44 E HN 0.047 nan 8.360 nan 0.000 0.449 45 D N 4.779 125.172 120.400 -0.013 0.000 2.600 45 D HA 0.036 4.676 4.640 0.000 0.000 0.226 45 D C 0.117 176.447 176.300 0.051 0.000 1.119 45 D CA 0.323 54.337 54.000 0.023 0.000 1.051 45 D CB 0.104 40.898 40.800 -0.010 0.000 1.106 45 D HN 0.252 nan 8.370 nan 0.000 0.491 46 R N 0.356 120.923 120.500 0.112 0.000 2.615 46 R HA 0.177 4.517 4.340 0.000 0.000 0.448 46 R C -0.472 175.964 176.300 0.227 0.000 1.009 46 R CA -0.270 55.920 56.100 0.149 0.000 1.111 46 R CB 1.268 31.661 30.300 0.155 0.000 1.461 46 R HN -0.000 nan 8.270 nan 0.000 0.587 47 V N 1.853 121.936 119.914 0.282 0.000 2.407 47 V HA 0.257 4.377 4.120 0.000 0.000 0.278 47 V C -0.100 176.251 176.094 0.429 0.000 1.037 47 V CA -0.234 62.295 62.300 0.382 0.000 0.900 47 V CB 1.595 33.685 31.823 0.446 0.000 0.983 47 V HN 0.127 nan 8.190 nan 0.000 0.459 48 D N 3.191 123.815 120.400 0.373 0.000 2.527 48 D HA 0.338 4.978 4.640 0.000 0.000 0.233 48 D C -0.253 176.157 176.300 0.184 0.000 1.063 48 D CA -0.726 53.465 54.000 0.318 0.000 0.880 48 D CB 2.211 43.107 40.800 0.159 0.000 1.457 48 D HN 0.338 nan 8.370 nan 0.000 0.475 49 R N 1.221 121.678 120.500 -0.071 0.000 2.442 49 R HA 0.018 4.358 4.340 0.000 0.000 0.291 49 R C 0.593 176.616 176.300 -0.461 0.000 1.069 49 R CA 0.066 55.691 56.100 -0.792 0.000 1.022 49 R CB 0.637 30.405 30.300 -0.886 0.000 0.976 49 R HN 0.360 nan 8.270 nan 0.000 0.443 50 Q N 1.765 121.249 119.800 -0.526 0.000 2.396 50 Q HA 0.222 4.562 4.340 0.000 0.000 0.220 50 Q C 0.542 176.361 176.000 -0.302 0.000 0.900 50 Q CA 0.851 56.466 55.803 -0.314 0.000 0.925 50 Q CB 1.411 29.997 28.738 -0.254 0.000 1.065 50 Q HN 0.896 nan 8.270 nan 0.000 0.535 51 G N -0.708 107.845 108.800 -0.412 0.000 2.494 51 G HA2 0.154 4.114 3.960 0.000 0.000 0.308 51 G HA3 0.154 4.114 3.960 0.000 0.000 0.308 51 G C -1.267 173.395 174.900 -0.397 0.000 1.263 51 G CA -0.657 44.252 45.100 -0.318 0.000 0.840 51 G HN -0.150 nan 8.290 nan 0.000 0.479 52 T N 1.316 115.694 114.554 -0.293 0.000 2.754 52 T HA 0.418 4.768 4.350 0.000 0.000 0.282 52 T C 1.476 175.990 174.700 -0.310 0.000 0.923 52 T CA 1.848 63.763 62.100 -0.309 0.000 1.164 52 T CB 0.128 68.868 68.868 -0.213 0.000 0.873 52 T HN 2.198 nan 8.240 nan 0.000 0.537 53 G N 3.811 112.392 108.800 -0.366 0.000 2.179 53 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 53 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 53 G C 0.162 174.884 174.900 -0.298 0.000 0.977 53 G CA -0.311 44.662 45.100 -0.211 0.000 0.641 53 G HN 0.702 nan 8.290 nan 0.000 0.533 54 I N -0.175 120.052 120.570 -0.572 0.000 2.354 54 I HA 0.604 4.774 4.170 0.000 0.000 0.292 54 I C -0.031 175.533 176.117 -0.921 0.000 0.989 54 I CA -0.908 60.064 61.300 -0.547 0.000 1.188 54 I CB 0.854 38.634 38.000 -0.367 0.000 1.342 54 I HN 0.104 nan 8.210 nan 0.000 0.457 55 W N 4.655 125.602 121.300 -0.588 0.000 2.864 55 W HA 0.687 5.347 4.660 -0.000 0.000 0.343 55 W C -0.440 175.758 176.519 -0.535 0.000 1.109 55 W CA -0.526 56.422 57.345 -0.661 0.000 1.192 55 W CB 1.421 30.228 29.460 -1.089 0.000 1.426 55 W HN 0.319 nan 8.180 nan 0.000 0.529 56 Q N 1.206 121.033 119.800 0.046 0.000 2.386 56 Q HA 0.438 4.778 4.340 0.000 0.000 0.274 56 Q C -1.583 174.585 176.000 0.280 0.000 1.011 56 Q CA -0.705 55.193 55.803 0.158 0.000 0.867 56 Q CB 2.159 30.928 28.738 0.052 0.000 1.409 56 Q HN 0.706 nan 8.270 nan 0.000 0.395 57 C N 2.976 122.484 119.300 0.346 0.000 2.373 57 C HA 0.390 4.850 4.460 0.000 0.000 0.354 57 C C 1.648 176.782 174.990 0.240 0.000 1.249 57 C CA 0.354 59.565 59.018 0.322 0.000 1.784 57 C CB -0.458 27.499 27.740 0.362 0.000 2.408 57 C HN 0.891 nan 8.230 nan 0.000 0.542 58 S N 4.150 119.979 115.700 0.215 0.000 2.603 58 S HA -0.117 4.353 4.470 0.000 0.000 0.229 58 S C 1.110 175.837 174.600 0.212 0.000 0.972 58 S CA 0.614 58.917 58.200 0.171 0.000 0.935 58 S CB -0.375 62.910 63.200 0.141 0.000 0.769 58 S HN 0.959 nan 8.310 nan 0.000 0.536 59 Y N 2.077 122.432 120.300 0.092 0.000 2.217 59 Y HA 0.132 4.682 4.550 -0.000 0.000 0.286 59 Y C 2.490 178.432 175.900 0.070 0.000 1.117 59 Y CA 0.611 58.753 58.100 0.071 0.000 1.113 59 Y CB -0.635 37.863 38.460 0.064 0.000 1.053 59 Y HN 0.471 nan 8.280 nan 0.000 0.501 60 C N -0.227 119.055 119.300 -0.029 0.000 2.697 60 C HA 0.311 4.771 4.460 0.000 0.000 0.267 60 C C 0.396 175.403 174.990 0.028 0.000 1.278 60 C CA 0.119 59.059 59.018 -0.130 0.000 1.708 60 C CB -0.766 26.933 27.740 -0.069 0.000 1.860 60 C HN 0.655 nan 8.230 nan 0.000 0.589 61 D N -1.832 118.632 120.400 0.106 0.000 3.090 61 D HA -0.205 4.435 4.640 0.000 0.000 0.215 61 D C -0.213 176.215 176.300 0.212 0.000 1.140 61 D CA 1.153 55.230 54.000 0.128 0.000 0.937 61 D CB -1.866 38.976 40.800 0.069 0.000 1.108 61 D HN 0.724 nan 8.370 nan 0.000 0.420 62 Y N 1.858 122.230 120.300 0.121 0.000 2.632 62 Y HA 0.198 4.748 4.550 0.000 0.000 0.329 62 Y C 0.628 176.692 175.900 0.273 0.000 1.174 62 Y CA 0.294 58.496 58.100 0.170 0.000 1.469 62 Y CB 0.457 39.013 38.460 0.160 0.000 1.242 62 Y HN -0.148 nan 8.280 nan 0.000 0.540 63 K N 7.656 127.993 120.400 -0.104 0.000 2.323 63 K HA 0.502 4.822 4.320 0.000 0.000 0.259 63 K C -1.634 174.814 176.600 -0.254 0.000 0.947 63 K CA -0.565 55.650 56.287 -0.120 0.000 0.819 63 K CB 0.773 33.230 32.500 -0.072 0.000 1.109 63 K HN 0.603 nan 8.250 nan 0.000 0.429 64 F N -0.771 118.980 119.950 -0.331 0.000 2.711 64 F HA 0.451 4.978 4.527 0.000 0.000 0.313 64 F C -0.575 175.216 175.800 -0.015 0.000 1.141 64 F CA -1.130 56.705 58.000 -0.275 0.000 0.941 64 F CB 0.999 39.732 39.000 -0.446 0.000 1.349 64 F HN 0.352 nan 8.300 nan 0.000 0.464 65 T N -0.565 114.048 114.554 0.099 0.000 2.889 65 T HA 0.810 5.160 4.350 0.000 0.000 0.291 65 T C -0.149 174.671 174.700 0.200 0.000 0.995 65 T CA 0.174 62.323 62.100 0.082 0.000 1.092 65 T CB 1.070 69.983 68.868 0.075 0.000 0.954 65 T HN 1.470 nan 8.240 nan 0.000 0.506 66 G N 0.587 109.517 108.800 0.217 0.000 2.682 66 G HA2 0.683 4.643 3.960 0.000 0.000 0.303 66 G HA3 0.683 4.643 3.960 0.000 0.000 0.303 66 G C 0.057 175.073 174.900 0.194 0.000 1.341 66 G CA -0.527 44.657 45.100 0.139 0.000 0.784 66 G HN 0.966 nan 8.290 nan 0.000 0.497 67 G N -0.647 108.219 108.800 0.109 0.000 2.750 67 G HA2 0.357 4.317 3.960 0.000 0.000 0.250 67 G HA3 0.357 4.317 3.960 0.000 0.000 0.250 67 G C 1.218 176.206 174.900 0.145 0.000 1.230 67 G CA 0.744 45.906 45.100 0.103 0.000 0.883 67 G HN 0.697 nan 8.290 nan 0.000 0.573 68 S N -0.799 114.855 115.700 -0.075 0.000 2.383 68 S HA -0.064 4.406 4.470 0.000 0.000 0.227 68 S C 1.304 175.558 174.600 -0.576 0.000 1.026 68 S CA 1.440 59.361 58.200 -0.465 0.000 0.981 68 S CB -0.248 62.439 63.200 -0.854 0.000 0.818 68 S HN 0.611 nan 8.310 nan 0.000 0.472 69 Y N 0.213 120.655 120.300 0.236 0.000 2.563 69 Y HA 0.450 5.000 4.550 -0.000 0.000 0.250 69 Y C 0.070 176.205 175.900 0.392 0.000 1.126 69 Y CA -0.546 57.727 58.100 0.288 0.000 1.231 69 Y CB 0.475 39.024 38.460 0.148 0.000 1.288 69 Y HN -0.099 nan 8.280 nan 0.000 0.537 70 K N 1.414 122.028 120.400 0.356 0.000 2.422 70 K HA 0.288 4.608 4.320 0.000 0.000 0.251 70 K C -2.338 173.916 176.600 -0.578 0.000 0.933 70 K CA -2.015 54.206 56.287 -0.111 0.000 0.798 70 K CB 2.516 34.986 32.500 -0.052 0.000 1.238 70 K HN -0.312 nan 8.250 nan 0.000 0.428 71 P HA -0.123 nan 4.420 nan 0.000 0.221 71 P C -0.617 176.363 177.300 -0.532 0.000 1.150 71 P CA 1.139 63.264 63.100 -1.625 0.000 0.800 71 P CB 0.534 31.355 31.700 -1.464 0.000 0.787 72 E N -0.093 119.900 120.200 -0.346 0.000 2.234 72 E HA 0.331 4.681 4.350 0.000 0.000 0.266 72 E C -0.214 176.339 176.600 -0.079 0.000 0.877 72 E CA -0.538 55.779 56.400 -0.138 0.000 0.758 72 E CB 1.947 31.587 29.700 -0.100 0.000 1.170 72 E HN -0.005 nan 8.360 nan 0.000 0.415 73 T N -0.540 113.996 114.554 -0.030 0.000 2.925 73 T HA 0.335 4.685 4.350 0.000 0.000 0.285 73 T C -2.121 172.581 174.700 0.003 0.000 1.021 73 T CA -2.264 59.835 62.100 -0.001 0.000 1.042 73 T CB 1.790 70.669 68.868 0.019 0.000 1.037 73 T HN 0.008 nan 8.240 nan 0.000 0.481 74 P HA -0.029 nan 4.420 nan 0.000 0.216 74 P C 1.712 179.018 177.300 0.010 0.000 1.150 74 P CA 1.364 64.471 63.100 0.010 0.000 0.843 74 P CB -0.272 31.437 31.700 0.015 0.000 0.787 75 G N -0.953 107.856 108.800 0.014 0.000 2.421 75 G HA2 -0.113 3.847 3.960 0.000 0.000 0.217 75 G HA3 -0.113 3.847 3.960 0.000 0.000 0.217 75 G C 1.712 176.619 174.900 0.012 0.000 1.143 75 G CA 0.736 45.844 45.100 0.014 0.000 0.784 75 G HN 0.359 nan 8.290 nan 0.000 0.541 76 G N 0.933 109.740 108.800 0.012 0.000 2.394 76 G HA2 -0.116 3.844 3.960 0.000 0.000 0.215 76 G HA3 -0.116 3.844 3.960 0.000 0.000 0.215 76 G C 1.720 176.624 174.900 0.006 0.000 1.165 76 G CA 0.752 45.859 45.100 0.012 0.000 0.784 76 G HN 0.458 nan 8.290 nan 0.000 0.535 77 K N 0.119 120.520 120.400 0.001 0.000 2.360 77 K HA -0.020 4.300 4.320 0.000 0.000 0.201 77 K C 2.446 179.045 176.600 -0.001 0.000 1.046 77 K CA 1.212 57.498 56.287 -0.003 0.000 0.945 77 K CB -0.052 32.444 32.500 -0.006 0.000 0.750 77 K HN 0.202 nan 8.250 nan 0.000 0.464 78 T N 0.585 115.141 114.554 0.003 0.000 2.937 78 T HA -0.049 4.301 4.350 0.000 0.000 0.260 78 T C 1.989 176.692 174.700 0.004 0.000 1.051 78 T CA 0.675 62.777 62.100 0.004 0.000 1.141 78 T CB 0.004 68.875 68.868 0.006 0.000 0.879 78 T HN -0.067 nan 8.240 nan 0.000 0.459 79 V N 1.974 121.891 119.914 0.006 0.000 2.282 79 V HA -0.270 3.850 4.120 0.000 0.000 0.249 79 V C 2.557 178.653 176.094 0.004 0.000 1.057 79 V CA 1.751 64.055 62.300 0.007 0.000 1.032 79 V CB -0.680 31.149 31.823 0.010 0.000 0.645 79 V HN 0.398 nan 8.190 nan 0.000 0.447 80 R N -0.329 120.172 120.500 0.001 0.000 2.143 80 R HA -0.233 4.107 4.340 0.000 0.000 0.239 80 R C 2.327 178.625 176.300 -0.003 0.000 1.126 80 R CA 2.097 58.195 56.100 -0.003 0.000 0.927 80 R CB -0.528 29.768 30.300 -0.007 0.000 0.860 80 R HN 0.509 nan 8.270 nan 0.000 0.433 81 R N 0.913 121.412 120.500 -0.002 0.000 2.319 81 R HA -0.158 4.182 4.340 0.000 0.000 0.143 81 R C 1.356 177.656 176.300 -0.001 0.000 0.601 81 R CA 1.429 57.528 56.100 -0.002 0.000 1.367 81 R CB -1.028 29.272 30.300 -0.001 0.000 0.505 81 R HN 0.351 nan 8.270 nan 0.000 0.616 82 S N 0.000 115.700 115.700 0.000 0.000 2.498 82 S HA 0.000 4.470 4.470 0.000 0.000 0.327 82 S CA 0.000 58.200 58.200 0.001 0.000 1.107 82 S CB 0.000 63.201 63.200 0.002 0.000 0.593 82 S HN 0.000 nan 8.310 nan 0.000 0.517