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 1yhq_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 0.000 176.204 176.300 -0.161 0.000 0.000 10 R CA 0.000 56.051 56.100 -0.082 0.000 0.000 10 R CB 0.000 30.278 30.300 -0.037 0.000 0.000 11 S N 0.621 116.253 115.700 -0.113 0.000 2.660 11 S HA 0.077 4.548 4.470 -0.000 0.000 0.223 11 S C 1.432 175.968 174.600 -0.105 0.000 0.963 11 S CA 0.506 58.616 58.200 -0.149 0.000 0.932 11 S CB 0.095 63.369 63.200 0.122 0.000 0.775 11 S HN 0.593 nan 8.310 nan 0.000 0.531 12 G N 2.826 111.573 108.800 -0.089 0.000 2.470 12 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 12 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 12 G C 1.428 176.295 174.900 -0.053 0.000 1.121 12 G CA 0.448 45.524 45.100 -0.040 0.000 0.766 12 G HN 0.660 nan 8.290 nan 0.000 0.553 13 R N -0.641 119.758 120.500 -0.167 0.000 2.280 13 R HA 0.162 4.502 4.340 -0.000 0.000 0.207 13 R C 1.461 177.767 176.300 0.011 0.000 1.043 13 R CA 0.606 56.623 56.100 -0.138 0.000 1.006 13 R CB -0.528 29.625 30.300 -0.244 0.000 0.885 13 R HN 0.410 nan 8.270 nan 0.000 0.467 14 F N 1.639 121.641 119.950 0.086 0.000 2.797 14 F HA 0.224 4.751 4.527 0.000 0.000 0.302 14 F C 1.765 177.567 175.800 0.004 0.000 1.130 14 F CA -0.142 57.939 58.000 0.135 0.000 1.387 14 F CB 0.338 39.498 39.000 0.265 0.000 1.107 14 F HN 0.342 nan 8.300 nan 0.000 0.577 15 G N 1.562 110.454 108.800 0.154 0.000 2.614 15 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.303 15 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.303 15 G C 0.851 175.766 174.900 0.026 0.000 1.270 15 G CA 0.155 45.289 45.100 0.056 0.000 0.988 15 G HN 0.451 nan 8.290 nan 0.000 0.551 16 A N 0.199 123.000 122.820 -0.033 0.000 2.370 16 A HA 0.518 4.838 4.320 -0.000 0.000 0.238 16 A C 1.291 178.794 177.584 -0.135 0.000 1.289 16 A CA 0.742 52.747 52.037 -0.054 0.000 0.885 16 A CB -0.112 18.861 19.000 -0.046 0.000 0.961 16 A HN 0.556 nan 8.150 nan 0.000 0.499 17 R N -2.120 118.220 120.500 -0.266 0.000 2.596 17 R HA 0.521 4.861 4.340 -0.000 0.000 0.267 17 R C -0.104 175.824 176.300 -0.620 0.000 1.026 17 R CA -0.443 55.283 56.100 -0.622 0.000 1.087 17 R CB 0.272 29.856 30.300 -1.194 0.000 1.132 17 R HN 0.442 nan 8.270 nan 0.000 0.531 18 Y N -1.194 119.048 120.300 -0.097 0.000 4.167 18 Y HA -0.334 4.216 4.550 -0.000 0.000 0.343 18 Y C 0.877 176.731 175.900 -0.076 0.000 1.160 18 Y CA 0.751 58.772 58.100 -0.131 0.000 1.963 18 Y CB -1.711 36.586 38.460 -0.272 0.000 0.922 18 Y HN 1.060 nan 8.280 nan 0.000 0.443 19 G N -0.168 108.660 108.800 0.046 0.000 2.746 19 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.685 19 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.685 19 G C 0.137 175.071 174.900 0.057 0.000 1.350 19 G CA -0.140 44.984 45.100 0.039 0.000 0.837 19 G HN 0.299 nan 8.290 nan 0.000 0.564 20 R N -0.256 120.269 120.500 0.041 0.000 2.127 20 R HA -0.098 4.242 4.340 -0.000 0.000 0.228 20 R C 2.796 179.125 176.300 0.047 0.000 1.125 20 R CA 2.343 58.469 56.100 0.044 0.000 0.904 20 R CB -0.929 29.389 30.300 0.029 0.000 0.831 20 R HN 0.485 nan 8.270 nan 0.000 0.431 21 V N 0.965 120.899 119.914 0.033 0.000 2.233 21 V HA -0.348 3.772 4.120 -0.000 0.000 0.252 21 V C 2.410 178.521 176.094 0.029 0.000 1.063 21 V CA 2.335 64.650 62.300 0.026 0.000 1.032 21 V CB -0.693 31.140 31.823 0.015 0.000 0.645 21 V HN 0.391 nan 8.190 nan 0.000 0.446 22 S N 0.032 115.747 115.700 0.026 0.000 2.359 22 S HA -0.272 4.198 4.470 -0.000 0.000 0.223 22 S C 1.964 176.598 174.600 0.057 0.000 1.039 22 S CA 2.285 60.490 58.200 0.009 0.000 1.042 22 S CB -0.428 62.753 63.200 -0.031 0.000 0.915 22 S HN 0.781 nan 8.310 nan 0.000 0.439 23 R N 1.210 121.785 120.500 0.124 0.000 2.193 23 R HA 0.165 4.505 4.340 -0.000 0.000 0.213 23 R C 2.253 178.635 176.300 0.138 0.000 1.055 23 R CA 0.778 57.014 56.100 0.227 0.000 0.995 23 R CB -0.299 30.222 30.300 0.368 0.000 0.893 23 R HN 0.266 nan 8.270 nan 0.000 0.459 24 R N 1.617 122.168 120.500 0.086 0.000 2.075 24 R HA -0.040 4.300 4.340 -0.000 0.000 0.232 24 R C 2.002 178.327 176.300 0.041 0.000 1.126 24 R CA 1.418 57.552 56.100 0.056 0.000 0.963 24 R CB -0.041 30.283 30.300 0.040 0.000 0.858 24 R HN 0.224 nan 8.270 nan 0.000 0.435 25 R N -0.180 120.340 120.500 0.033 0.000 2.092 25 R HA -0.037 4.303 4.340 -0.000 0.000 0.231 25 R C 2.263 178.561 176.300 -0.003 0.000 1.119 25 R CA 1.233 57.338 56.100 0.009 0.000 0.970 25 R CB -0.103 30.194 30.300 -0.005 0.000 0.864 25 R HN 0.106 nan 8.270 nan 0.000 0.440 26 V N 0.910 120.841 119.914 0.030 0.000 2.427 26 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 26 V C 2.372 178.471 176.094 0.008 0.000 1.051 26 V CA 1.941 64.257 62.300 0.027 0.000 1.048 26 V CB -0.569 31.356 31.823 0.169 0.000 0.666 26 V HN 0.389 nan 8.190 nan 0.000 0.456 27 A N -0.293 122.543 122.820 0.028 0.000 1.855 27 A HA -0.223 4.097 4.320 -0.000 0.000 0.215 27 A C 2.176 179.766 177.584 0.010 0.000 1.191 27 A CA 1.788 53.832 52.037 0.011 0.000 0.613 27 A CB -0.517 18.496 19.000 0.021 0.000 0.829 27 A HN 0.576 nan 8.150 nan 0.000 0.442 28 E N -0.289 119.919 120.200 0.014 0.000 2.049 28 E HA -0.206 4.144 4.350 -0.000 0.000 0.198 28 E C 1.946 178.557 176.600 0.019 0.000 1.007 28 E CA 1.520 57.930 56.400 0.017 0.000 0.809 28 E CB -0.345 29.365 29.700 0.016 0.000 0.749 28 E HN 0.684 nan 8.360 nan 0.000 0.450 29 I N 1.092 121.658 120.570 -0.007 0.000 2.179 29 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 29 I C 2.201 178.332 176.117 0.023 0.000 1.088 29 I CA 1.307 62.594 61.300 -0.020 0.000 1.357 29 I CB -0.278 37.626 38.000 -0.159 0.000 1.051 29 I HN 0.114 nan 8.210 nan 0.000 0.409 30 E N -0.041 120.160 120.200 0.002 0.000 2.208 30 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 30 E C 2.217 178.857 176.600 0.067 0.000 0.988 30 E CA 1.083 57.507 56.400 0.040 0.000 0.828 30 E CB -0.051 29.650 29.700 0.001 0.000 0.763 30 E HN 0.325 nan 8.360 nan 0.000 0.478 31 S N 1.072 116.801 115.700 0.049 0.000 2.355 31 S HA -0.222 4.248 4.470 -0.000 0.000 0.222 31 S C 2.030 176.678 174.600 0.080 0.000 1.031 31 S CA 1.386 59.616 58.200 0.049 0.000 0.993 31 S CB -0.046 63.173 63.200 0.031 0.000 0.859 31 S HN 0.282 nan 8.310 nan 0.000 0.453 32 E N 0.014 120.274 120.200 0.101 0.000 2.150 32 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 32 E C 2.123 178.881 176.600 0.264 0.000 0.985 32 E CA 1.008 57.496 56.400 0.147 0.000 0.814 32 E CB -0.225 29.555 29.700 0.132 0.000 0.752 32 E HN 0.641 nan 8.360 nan 0.000 0.466 33 M N 0.627 120.391 119.600 0.272 0.000 2.159 33 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 33 M C 1.053 177.630 176.300 0.463 0.000 1.063 33 M CA 1.424 56.975 55.300 0.419 0.000 1.110 33 M CB 0.095 32.902 32.600 0.345 0.000 1.374 33 M HN 0.008 nan 8.290 nan 0.000 0.411 34 N N 0.889 119.737 118.700 0.246 0.000 2.467 34 N HA 0.024 4.764 4.740 -0.000 0.000 0.184 34 N C -0.277 175.257 175.510 0.040 0.000 1.106 34 N CA 0.330 53.474 53.050 0.158 0.000 0.892 34 N CB -0.138 38.399 38.487 0.084 0.000 0.969 34 N HN 0.551 nan 8.380 nan 0.000 0.454 35 E N 1.087 121.262 120.200 -0.041 0.000 2.438 35 E HA -0.014 4.336 4.350 -0.000 0.000 0.261 35 E C -0.441 175.823 176.600 -0.560 0.000 1.103 35 E CA 0.092 56.350 56.400 -0.237 0.000 0.959 35 E CB 0.562 30.140 29.700 -0.203 0.000 0.958 35 E HN 0.090 nan 8.360 nan 0.000 0.447 36 D N 1.484 121.668 120.400 -0.360 0.000 2.389 36 D HA 0.087 4.727 4.640 -0.000 0.000 0.247 36 D C -0.342 175.704 176.300 -0.423 0.000 1.128 36 D CA 0.511 54.338 54.000 -0.287 0.000 0.884 36 D CB 0.491 41.220 40.800 -0.118 0.000 1.194 36 D HN 0.276 nan 8.370 nan 0.000 0.441 37 H N 0.075 119.172 119.070 0.045 0.000 2.495 37 H HA 0.461 5.016 4.556 0.000 0.000 0.348 37 H C -0.301 175.051 175.328 0.039 0.000 1.113 37 H CA -0.830 55.228 56.048 0.016 0.000 1.195 37 H CB 1.669 31.416 29.762 -0.026 0.000 1.521 37 H HN 0.341 nan 8.280 nan 0.000 0.509 38 A N 2.144 125.041 122.820 0.128 0.000 2.404 38 A HA 0.165 4.485 4.320 -0.000 0.000 0.273 38 A C 0.749 178.381 177.584 0.081 0.000 1.144 38 A CA -0.379 51.703 52.037 0.075 0.000 0.806 38 A CB -0.361 18.657 19.000 0.029 0.000 1.080 38 A HN 0.830 nan 8.150 nan 0.000 0.509 39 C N 5.397 124.757 119.300 0.100 0.000 2.648 39 C HA 0.333 4.793 4.460 -0.000 0.000 0.419 39 C C -0.790 174.178 174.990 -0.038 0.000 1.352 39 C CA -1.150 57.928 59.018 0.099 0.000 1.816 39 C CB -0.125 27.718 27.740 0.172 0.000 2.598 39 C HN 0.775 nan 8.230 nan 0.000 0.598 40 P HA -0.050 nan 4.420 nan 0.000 0.221 40 P C 1.008 178.140 177.300 -0.280 0.000 1.150 40 P CA 1.207 64.159 63.100 -0.247 0.000 0.800 40 P CB 0.104 31.575 31.700 -0.381 0.000 0.787 41 N N -0.573 117.911 118.700 -0.361 0.000 2.105 41 N HA -0.093 4.647 4.740 -0.000 0.000 0.190 41 N C 1.329 176.741 175.510 -0.162 0.000 1.066 41 N CA 1.333 54.142 53.050 -0.403 0.000 0.861 41 N CB -1.025 37.175 38.487 -0.478 0.000 1.048 41 N HN 0.166 nan 8.380 nan 0.000 0.442 42 C N -2.339 116.935 119.300 -0.044 0.000 2.939 42 C HA 0.633 5.093 4.460 -0.000 0.000 0.149 42 C C 1.785 176.784 174.990 0.015 0.000 2.889 42 C CA 0.507 59.548 59.018 0.039 0.000 1.771 42 C CB -0.672 27.190 27.740 0.203 0.000 2.125 42 C HN 0.497 nan 8.230 nan 0.000 0.219 43 G N -0.849 107.975 108.800 0.040 0.000 3.941 43 G HA2 0.315 4.275 3.960 -0.000 0.000 0.222 43 G HA3 0.315 4.275 3.960 -0.000 0.000 0.222 43 G C -0.333 174.569 174.900 0.003 0.000 1.118 43 G CA -0.012 45.092 45.100 0.007 0.000 0.880 43 G HN 0.615 nan 8.290 nan 0.000 0.546 44 E N 1.685 121.890 120.200 0.008 0.000 2.373 44 E HA 0.266 4.616 4.350 -0.000 0.000 0.267 44 E C -0.350 176.259 176.600 0.015 0.000 1.032 44 E CA -0.181 56.195 56.400 -0.040 0.000 0.889 44 E CB 0.718 30.323 29.700 -0.157 0.000 0.984 44 E HN 0.054 nan 8.360 nan 0.000 0.425 45 D N 3.905 124.301 120.400 -0.007 0.000 2.671 45 D HA 0.044 4.684 4.640 -0.000 0.000 0.228 45 D C 0.163 176.485 176.300 0.037 0.000 1.102 45 D CA 0.257 54.267 54.000 0.017 0.000 1.044 45 D CB 0.129 40.918 40.800 -0.017 0.000 1.113 45 D HN 0.200 nan 8.370 nan 0.000 0.480 46 R N 0.183 120.741 120.500 0.096 0.000 2.629 46 R HA 0.175 4.515 4.340 -0.000 0.000 0.408 46 R C -0.281 176.145 176.300 0.209 0.000 1.057 46 R CA -0.266 55.912 56.100 0.131 0.000 1.119 46 R CB 1.316 31.698 30.300 0.137 0.000 1.403 46 R HN 0.008 nan 8.270 nan 0.000 0.576 47 V N 2.047 122.120 119.914 0.264 0.000 2.465 47 V HA 0.205 4.325 4.120 -0.000 0.000 0.279 47 V C -0.017 176.332 176.094 0.425 0.000 1.045 47 V CA -0.069 62.453 62.300 0.372 0.000 0.938 47 V CB 1.541 33.632 31.823 0.447 0.000 0.986 47 V HN 0.120 nan 8.190 nan 0.000 0.467 48 D N 3.202 123.837 120.400 0.392 0.000 2.490 48 D HA 0.364 5.004 4.640 -0.000 0.000 0.232 48 D C -0.323 176.143 176.300 0.275 0.000 1.053 48 D CA -0.737 53.479 54.000 0.360 0.000 0.914 48 D CB 2.206 43.113 40.800 0.178 0.000 1.431 48 D HN 0.343 nan 8.370 nan 0.000 0.483 49 R N 0.883 121.399 120.500 0.028 0.000 2.438 49 R HA 0.065 4.405 4.340 -0.000 0.000 0.287 49 R C 0.450 176.517 176.300 -0.389 0.000 1.077 49 R CA -0.035 55.665 56.100 -0.666 0.000 1.034 49 R CB 0.681 30.496 30.300 -0.808 0.000 0.993 49 R HN 0.329 nan 8.270 nan 0.000 0.459 50 Q N 1.429 120.948 119.800 -0.468 0.000 2.350 50 Q HA 0.259 4.599 4.340 -0.000 0.000 0.225 50 Q C 0.367 176.201 176.000 -0.276 0.000 0.878 50 Q CA 0.581 56.217 55.803 -0.279 0.000 0.935 50 Q CB 1.756 30.357 28.738 -0.229 0.000 1.099 50 Q HN 0.905 nan 8.270 nan 0.000 0.527 51 G N -0.508 108.060 108.800 -0.387 0.000 2.321 51 G HA2 0.084 4.044 3.960 -0.000 0.000 0.296 51 G HA3 0.084 4.044 3.960 -0.000 0.000 0.296 51 G C -1.238 173.436 174.900 -0.377 0.000 1.287 51 G CA -0.789 44.133 45.100 -0.297 0.000 0.846 51 G HN -0.174 nan 8.290 nan 0.000 0.508 52 T N 1.380 115.773 114.554 -0.268 0.000 2.736 52 T HA 0.389 4.739 4.350 -0.000 0.000 0.275 52 T C 1.616 176.137 174.700 -0.299 0.000 0.962 52 T CA 2.119 64.053 62.100 -0.277 0.000 1.214 52 T CB -0.048 68.709 68.868 -0.185 0.000 0.904 52 T HN 2.313 nan 8.240 nan 0.000 0.529 53 G N 3.779 112.362 108.800 -0.362 0.000 2.184 53 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.264 53 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.264 53 G C 0.186 174.891 174.900 -0.326 0.000 0.975 53 G CA -0.275 44.687 45.100 -0.230 0.000 0.642 53 G HN 0.711 nan 8.290 nan 0.000 0.536 54 I N 0.061 120.283 120.570 -0.579 0.000 2.321 54 I HA 0.549 4.719 4.170 -0.000 0.000 0.291 54 I C -0.100 175.481 176.117 -0.892 0.000 0.998 54 I CA -0.847 60.123 61.300 -0.551 0.000 1.227 54 I CB 0.717 38.499 38.000 -0.364 0.000 1.368 54 I HN 0.111 nan 8.210 nan 0.000 0.466 55 W N 5.113 126.067 121.300 -0.577 0.000 2.761 55 W HA 0.660 5.320 4.660 -0.000 0.000 0.340 55 W C -0.326 175.844 176.519 -0.582 0.000 1.072 55 W CA -0.542 56.405 57.345 -0.663 0.000 1.215 55 W CB 1.385 30.212 29.460 -1.055 0.000 1.420 55 W HN 0.326 nan 8.180 nan 0.000 0.519 56 Q N 1.654 121.460 119.800 0.009 0.000 2.340 56 Q HA 0.481 4.821 4.340 -0.000 0.000 0.276 56 Q C -1.459 174.690 176.000 0.248 0.000 1.048 56 Q CA -0.715 55.154 55.803 0.110 0.000 0.832 56 Q CB 2.282 31.038 28.738 0.029 0.000 1.373 56 Q HN 0.705 nan 8.270 nan 0.000 0.409 57 C N 2.979 122.470 119.300 0.318 0.000 2.394 57 C HA 0.380 4.840 4.460 -0.000 0.000 0.362 57 C C 1.692 176.821 174.990 0.232 0.000 1.268 57 C CA 0.309 59.514 59.018 0.312 0.000 1.828 57 C CB -0.343 27.614 27.740 0.363 0.000 2.442 57 C HN 0.951 nan 8.230 nan 0.000 0.549 58 S N 4.301 120.127 115.700 0.210 0.000 2.515 58 S HA -0.150 4.320 4.470 -0.000 0.000 0.231 58 S C 1.302 176.030 174.600 0.213 0.000 0.987 58 S CA 0.802 59.105 58.200 0.171 0.000 0.936 58 S CB -0.407 62.878 63.200 0.141 0.000 0.766 58 S HN 0.954 nan 8.310 nan 0.000 0.528 59 Y N 2.444 122.799 120.300 0.092 0.000 2.170 59 Y HA 0.055 4.605 4.550 -0.000 0.000 0.280 59 Y C 2.626 178.570 175.900 0.074 0.000 1.097 59 Y CA 0.773 58.916 58.100 0.072 0.000 1.087 59 Y CB -0.854 37.645 38.460 0.066 0.000 1.016 59 Y HN 0.487 nan 8.280 nan 0.000 0.485 60 C N -0.348 118.932 119.300 -0.033 0.000 2.697 60 C HA 0.312 4.772 4.460 -0.000 0.000 0.267 60 C C 0.583 175.592 174.990 0.032 0.000 1.278 60 C CA 0.154 59.093 59.018 -0.132 0.000 1.708 60 C CB -0.678 27.010 27.740 -0.086 0.000 1.860 60 C HN 0.672 nan 8.230 nan 0.000 0.589 61 D N -2.172 118.294 120.400 0.110 0.000 2.911 61 D HA -0.220 4.420 4.640 -0.000 0.000 0.199 61 D C -0.051 176.370 176.300 0.202 0.000 1.041 61 D CA 1.462 55.539 54.000 0.128 0.000 1.013 61 D CB -1.946 38.897 40.800 0.072 0.000 1.093 61 D HN 0.718 nan 8.370 nan 0.000 0.431 62 Y N 2.180 122.552 120.300 0.119 0.000 2.802 62 Y HA 0.090 4.640 4.550 0.000 0.000 0.333 62 Y C 0.656 176.727 175.900 0.284 0.000 1.244 62 Y CA 0.527 58.731 58.100 0.172 0.000 1.558 62 Y CB 0.327 38.880 38.460 0.155 0.000 1.233 62 Y HN -0.119 nan 8.280 nan 0.000 0.547 63 K N 7.959 128.271 120.400 -0.147 0.000 2.307 63 K HA 0.468 4.788 4.320 -0.000 0.000 0.263 63 K C -1.532 174.889 176.600 -0.297 0.000 0.973 63 K CA -0.563 55.628 56.287 -0.159 0.000 0.846 63 K CB 0.558 33.002 32.500 -0.093 0.000 1.100 63 K HN 0.586 nan 8.250 nan 0.000 0.438 64 F N -0.530 119.203 119.950 -0.362 0.000 2.692 64 F HA 0.524 5.051 4.527 -0.000 0.000 0.320 64 F C -0.458 175.332 175.800 -0.016 0.000 1.123 64 F CA -1.149 56.684 58.000 -0.280 0.000 0.961 64 F CB 1.012 39.772 39.000 -0.399 0.000 1.383 64 F HN 0.327 nan 8.300 nan 0.000 0.483 65 T N -0.814 113.805 114.554 0.109 0.000 2.882 65 T HA 0.815 5.165 4.350 -0.000 0.000 0.287 65 T C -0.154 174.686 174.700 0.232 0.000 0.992 65 T CA 0.081 62.234 62.100 0.089 0.000 1.076 65 T CB 1.138 70.047 68.868 0.069 0.000 0.961 65 T HN 1.315 nan 8.240 nan 0.000 0.490 66 G N 0.818 109.773 108.800 0.258 0.000 2.947 66 G HA2 0.720 4.680 3.960 -0.000 0.000 0.293 66 G HA3 0.720 4.680 3.960 -0.000 0.000 0.293 66 G C 0.081 175.105 174.900 0.207 0.000 1.243 66 G CA -0.501 44.726 45.100 0.212 0.000 0.802 66 G HN 0.978 nan 8.290 nan 0.000 0.560 67 G N -0.751 108.144 108.800 0.158 0.000 2.653 67 G HA2 0.384 4.344 3.960 -0.000 0.000 0.265 67 G HA3 0.384 4.344 3.960 -0.000 0.000 0.265 67 G C 1.101 176.072 174.900 0.118 0.000 1.237 67 G CA 0.770 45.932 45.100 0.103 0.000 0.946 67 G HN 0.584 nan 8.290 nan 0.000 0.522 68 S N -1.134 114.484 115.700 -0.136 0.000 2.387 68 S HA -0.029 4.441 4.470 -0.000 0.000 0.226 68 S C 1.405 175.666 174.600 -0.565 0.000 1.026 68 S CA 1.210 59.111 58.200 -0.498 0.000 0.972 68 S CB -0.233 62.416 63.200 -0.918 0.000 0.814 68 S HN 0.592 nan 8.310 nan 0.000 0.477 69 Y N 0.577 121.010 120.300 0.222 0.000 2.471 69 Y HA 0.405 4.955 4.550 -0.000 0.000 0.249 69 Y C 0.216 176.350 175.900 0.390 0.000 1.116 69 Y CA -0.548 57.714 58.100 0.270 0.000 1.240 69 Y CB 0.506 39.053 38.460 0.145 0.000 1.251 69 Y HN -0.042 nan 8.280 nan 0.000 0.527 70 K N 0.933 121.543 120.400 0.348 0.000 2.435 70 K HA 0.313 4.633 4.320 -0.000 0.000 0.251 70 K C -2.429 173.891 176.600 -0.465 0.000 0.954 70 K CA -2.085 54.143 56.287 -0.098 0.000 0.820 70 K CB 2.267 34.724 32.500 -0.072 0.000 1.292 70 K HN -0.357 nan 8.250 nan 0.000 0.436 71 P HA -0.079 nan 4.420 nan 0.000 0.227 71 P C -0.655 176.409 177.300 -0.395 0.000 1.161 71 P CA 1.029 63.354 63.100 -1.291 0.000 0.788 71 P CB 0.523 31.438 31.700 -1.309 0.000 0.822 72 E N -0.201 119.837 120.200 -0.271 0.000 2.234 72 E HA 0.326 4.676 4.350 -0.000 0.000 0.266 72 E C -0.256 176.308 176.600 -0.061 0.000 0.877 72 E CA -0.578 55.758 56.400 -0.106 0.000 0.758 72 E CB 1.936 31.586 29.700 -0.084 0.000 1.170 72 E HN -0.028 nan 8.360 nan 0.000 0.415 73 T N -0.728 113.814 114.554 -0.019 0.000 2.943 73 T HA 0.346 4.696 4.350 -0.000 0.000 0.284 73 T C -2.102 172.600 174.700 0.004 0.000 1.015 73 T CA -2.163 59.938 62.100 0.002 0.000 1.042 73 T CB 1.676 70.554 68.868 0.016 0.000 1.055 73 T HN 0.039 nan 8.240 nan 0.000 0.500 74 P HA 0.058 nan 4.420 nan 0.000 0.219 74 P C 1.662 178.968 177.300 0.009 0.000 1.146 74 P CA 0.945 64.051 63.100 0.009 0.000 0.808 74 P CB -0.248 31.461 31.700 0.014 0.000 0.779 75 G N -0.450 108.357 108.800 0.012 0.000 2.408 75 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.215 75 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.215 75 G C 1.748 176.655 174.900 0.011 0.000 1.156 75 G CA 0.711 45.818 45.100 0.012 0.000 0.793 75 G HN 0.334 nan 8.290 nan 0.000 0.535 76 G N 0.810 109.617 108.800 0.011 0.000 2.408 76 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.217 76 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.217 76 G C 1.743 176.647 174.900 0.006 0.000 1.150 76 G CA 0.858 45.965 45.100 0.012 0.000 0.776 76 G HN 0.462 nan 8.290 nan 0.000 0.542 77 K N -0.084 120.317 120.400 0.001 0.000 2.362 77 K HA 0.003 4.323 4.320 -0.000 0.000 0.200 77 K C 2.488 179.087 176.600 -0.001 0.000 1.046 77 K CA 1.075 57.360 56.287 -0.003 0.000 0.952 77 K CB -0.025 32.471 32.500 -0.006 0.000 0.753 77 K HN 0.181 nan 8.250 nan 0.000 0.466 78 T N 0.723 115.278 114.554 0.002 0.000 2.896 78 T HA -0.061 4.289 4.350 -0.000 0.000 0.263 78 T C 1.957 176.659 174.700 0.003 0.000 1.050 78 T CA 0.715 62.816 62.100 0.003 0.000 1.140 78 T CB -0.006 68.865 68.868 0.005 0.000 0.877 78 T HN -0.077 nan 8.240 nan 0.000 0.457 79 V N 2.049 121.966 119.914 0.005 0.000 2.231 79 V HA -0.314 3.806 4.120 -0.000 0.000 0.250 79 V C 2.539 178.635 176.094 0.003 0.000 1.058 79 V CA 1.920 64.224 62.300 0.006 0.000 1.022 79 V CB -0.692 31.137 31.823 0.009 0.000 0.640 79 V HN 0.427 nan 8.190 nan 0.000 0.445 80 R N -0.402 120.099 120.500 0.001 0.000 2.143 80 R HA -0.252 4.088 4.340 -0.000 0.000 0.239 80 R C 2.387 178.685 176.300 -0.003 0.000 1.126 80 R CA 2.237 58.335 56.100 -0.003 0.000 0.927 80 R CB -0.583 29.712 30.300 -0.008 0.000 0.860 80 R HN 0.510 nan 8.270 nan 0.000 0.433 81 R N 0.892 121.390 120.500 -0.003 0.000 2.410 81 R HA -0.169 4.171 4.340 -0.000 0.000 0.207 81 R C 1.508 177.807 176.300 -0.002 0.000 1.020 81 R CA 1.778 57.876 56.100 -0.003 0.000 0.796 81 R CB -1.026 29.273 30.300 -0.001 0.000 0.771 81 R HN 0.353 nan 8.270 nan 0.000 0.435 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 0.000 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