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 1vq6_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 0.000 176.196 176.300 -0.174 0.000 0.000 10 R CA 0.000 56.047 56.100 -0.089 0.000 0.000 10 R CB 0.000 30.272 30.300 -0.047 0.000 0.000 11 S N 0.775 116.382 115.700 -0.155 0.000 2.786 11 S HA 0.097 4.567 4.470 0.000 0.000 0.223 11 S C 1.269 175.780 174.600 -0.149 0.000 0.956 11 S CA 0.376 58.416 58.200 -0.266 0.000 0.961 11 S CB 0.135 63.358 63.200 0.039 0.000 0.784 11 S HN 0.588 nan 8.310 nan 0.000 0.519 12 G N 2.555 111.290 108.800 -0.109 0.000 2.509 12 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 12 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 12 G C 1.467 176.345 174.900 -0.036 0.000 1.124 12 G CA 0.173 45.251 45.100 -0.038 0.000 0.776 12 G HN 0.656 nan 8.290 nan 0.000 0.547 13 R N -0.733 119.686 120.500 -0.136 0.000 2.193 13 R HA 0.189 4.529 4.340 0.000 0.000 0.213 13 R C 1.705 178.066 176.300 0.101 0.000 1.055 13 R CA 0.507 56.559 56.100 -0.080 0.000 0.995 13 R CB -0.598 29.595 30.300 -0.179 0.000 0.893 13 R HN 0.373 nan 8.270 nan 0.000 0.459 14 F N 2.096 122.113 119.950 0.112 0.000 2.802 14 F HA 0.122 4.649 4.527 0.000 0.000 0.300 14 F C 1.798 177.641 175.800 0.072 0.000 1.168 14 F CA -0.014 58.107 58.000 0.202 0.000 1.433 14 F CB -0.033 39.165 39.000 0.329 0.000 1.115 14 F HN 0.379 nan 8.300 nan 0.000 0.582 15 G N 1.359 110.279 108.800 0.201 0.000 2.594 15 G HA2 -0.388 3.572 3.960 0.000 0.000 0.297 15 G HA3 -0.388 3.572 3.960 0.000 0.000 0.297 15 G C 0.793 175.729 174.900 0.060 0.000 1.273 15 G CA 0.122 45.275 45.100 0.089 0.000 0.974 15 G HN 0.460 nan 8.290 nan 0.000 0.552 16 A N 0.216 123.032 122.820 -0.006 0.000 2.370 16 A HA 0.512 4.832 4.320 0.000 0.000 0.238 16 A C 1.285 178.806 177.584 -0.105 0.000 1.289 16 A CA 0.754 52.774 52.037 -0.030 0.000 0.885 16 A CB -0.139 18.842 19.000 -0.031 0.000 0.961 16 A HN 0.553 nan 8.150 nan 0.000 0.499 17 R N -2.126 118.248 120.500 -0.210 0.000 2.573 17 R HA 0.528 4.868 4.340 0.000 0.000 0.272 17 R C -0.121 175.877 176.300 -0.503 0.000 1.009 17 R CA -0.456 55.311 56.100 -0.556 0.000 1.059 17 R CB 0.316 29.943 30.300 -1.121 0.000 1.112 17 R HN 0.437 nan 8.270 nan 0.000 0.517 18 Y N -1.168 119.074 120.300 -0.097 0.000 4.174 18 Y HA -0.334 4.216 4.550 -0.000 0.000 0.342 18 Y C 0.870 176.725 175.900 -0.074 0.000 1.178 18 Y CA 0.817 58.839 58.100 -0.130 0.000 1.879 18 Y CB -1.674 36.624 38.460 -0.270 0.000 0.896 18 Y HN 1.061 nan 8.280 nan 0.000 0.429 19 G N -0.136 108.706 108.800 0.070 0.000 2.712 19 G HA2 -0.138 3.822 3.960 0.000 0.000 0.683 19 G HA3 -0.138 3.822 3.960 0.000 0.000 0.683 19 G C 0.101 175.043 174.900 0.070 0.000 1.320 19 G CA -0.172 44.959 45.100 0.052 0.000 0.847 19 G HN 0.302 nan 8.290 nan 0.000 0.553 20 R N -0.380 120.150 120.500 0.049 0.000 2.089 20 R HA 0.056 4.396 4.340 0.000 0.000 0.222 20 R C 2.757 179.087 176.300 0.050 0.000 1.151 20 R CA 1.916 58.047 56.100 0.051 0.000 0.908 20 R CB -1.056 29.265 30.300 0.034 0.000 0.813 20 R HN 0.496 nan 8.270 nan 0.000 0.440 21 V N 1.432 121.366 119.914 0.034 0.000 2.251 21 V HA -0.380 3.740 4.120 0.000 0.000 0.259 21 V C 2.398 178.508 176.094 0.027 0.000 1.078 21 V CA 2.369 64.684 62.300 0.025 0.000 1.072 21 V CB -0.790 31.042 31.823 0.015 0.000 0.681 21 V HN 0.397 nan 8.190 nan 0.000 0.454 22 S N 0.047 115.763 115.700 0.026 0.000 2.378 22 S HA -0.271 4.199 4.470 0.000 0.000 0.221 22 S C 2.001 176.635 174.600 0.055 0.000 1.037 22 S CA 2.281 60.486 58.200 0.008 0.000 1.069 22 S CB -0.482 62.700 63.200 -0.029 0.000 1.006 22 S HN 0.788 nan 8.310 nan 0.000 0.423 23 R N 1.582 122.161 120.500 0.131 0.000 2.148 23 R HA 0.023 4.363 4.340 0.000 0.000 0.227 23 R C 2.341 178.731 176.300 0.151 0.000 1.103 23 R CA 1.305 57.564 56.100 0.265 0.000 0.983 23 R CB -0.454 30.102 30.300 0.426 0.000 0.874 23 R HN 0.315 nan 8.270 nan 0.000 0.451 24 R N 1.533 122.089 120.500 0.095 0.000 2.073 24 R HA -0.078 4.262 4.340 0.000 0.000 0.234 24 R C 2.031 178.353 176.300 0.037 0.000 1.134 24 R CA 1.578 57.712 56.100 0.057 0.000 0.952 24 R CB -0.115 30.211 30.300 0.043 0.000 0.850 24 R HN 0.263 nan 8.270 nan 0.000 0.433 25 R N -0.069 120.448 120.500 0.028 0.000 2.189 25 R HA -0.015 4.325 4.340 0.000 0.000 0.218 25 R C 2.212 178.503 176.300 -0.014 0.000 1.074 25 R CA 0.956 57.056 56.100 0.001 0.000 0.991 25 R CB 0.063 30.356 30.300 -0.011 0.000 0.883 25 R HN 0.125 nan 8.270 nan 0.000 0.457 26 V N 0.713 120.640 119.914 0.021 0.000 2.323 26 V HA -0.169 3.951 4.120 0.000 0.000 0.244 26 V C 2.425 178.514 176.094 -0.007 0.000 1.041 26 V CA 1.859 64.169 62.300 0.016 0.000 1.025 26 V CB -0.621 31.295 31.823 0.154 0.000 0.656 26 V HN 0.346 nan 8.190 nan 0.000 0.451 27 A N -0.004 122.824 122.820 0.013 0.000 1.873 27 A HA -0.286 4.034 4.320 0.000 0.000 0.218 27 A C 2.113 179.694 177.584 -0.004 0.000 1.193 27 A CA 2.228 54.262 52.037 -0.006 0.000 0.629 27 A CB -0.581 18.424 19.000 0.008 0.000 0.826 27 A HN 0.639 nan 8.150 nan 0.000 0.447 28 E N -0.290 119.911 120.200 0.001 0.000 2.007 28 E HA -0.212 4.138 4.350 0.000 0.000 0.203 28 E C 1.957 178.558 176.600 0.003 0.000 1.020 28 E CA 1.492 57.895 56.400 0.005 0.000 0.845 28 E CB -0.460 29.243 29.700 0.004 0.000 0.779 28 E HN 0.645 nan 8.360 nan 0.000 0.466 29 I N 1.435 121.989 120.570 -0.027 0.000 2.103 29 I HA -0.383 3.787 4.170 0.000 0.000 0.241 29 I C 2.437 178.555 176.117 0.001 0.000 1.036 29 I CA 1.678 62.948 61.300 -0.051 0.000 1.300 29 I CB -0.562 37.314 38.000 -0.207 0.000 1.010 29 I HN 0.200 nan 8.210 nan 0.000 0.406 30 E N 0.052 120.243 120.200 -0.016 0.000 2.110 30 E HA -0.212 4.138 4.350 0.000 0.000 0.193 30 E C 2.244 178.881 176.600 0.061 0.000 0.988 30 E CA 1.462 57.880 56.400 0.029 0.000 0.804 30 E CB -0.174 29.521 29.700 -0.007 0.000 0.745 30 E HN 0.426 nan 8.360 nan 0.000 0.458 31 S N 1.007 116.730 115.700 0.039 0.000 2.343 31 S HA -0.259 4.211 4.470 0.000 0.000 0.219 31 S C 2.062 176.705 174.600 0.073 0.000 1.033 31 S CA 1.650 59.875 58.200 0.042 0.000 1.014 31 S CB -0.138 63.076 63.200 0.023 0.000 0.915 31 S HN 0.298 nan 8.310 nan 0.000 0.435 32 E N 0.101 120.354 120.200 0.088 0.000 2.118 32 E HA -0.210 4.140 4.350 0.000 0.000 0.195 32 E C 2.160 178.907 176.600 0.244 0.000 0.992 32 E CA 1.382 57.860 56.400 0.130 0.000 0.804 32 E CB -0.286 29.486 29.700 0.120 0.000 0.741 32 E HN 0.696 nan 8.360 nan 0.000 0.458 33 M N 0.586 120.343 119.600 0.262 0.000 2.202 33 M HA -0.154 4.326 4.480 0.000 0.000 0.262 33 M C 0.818 177.391 176.300 0.455 0.000 1.063 33 M CA 1.501 57.044 55.300 0.405 0.000 1.097 33 M CB 0.096 32.906 32.600 0.349 0.000 1.382 33 M HN -0.005 nan 8.290 nan 0.000 0.413 34 N N 0.856 119.710 118.700 0.256 0.000 2.336 34 N HA 0.066 4.806 4.740 0.000 0.000 0.189 34 N C -0.373 175.178 175.510 0.068 0.000 1.113 34 N CA 0.225 53.382 53.050 0.178 0.000 0.858 34 N CB -0.021 38.524 38.487 0.097 0.000 0.970 34 N HN 0.569 nan 8.380 nan 0.000 0.471 35 E N 0.934 121.118 120.200 -0.027 0.000 2.425 35 E HA 0.008 4.358 4.350 0.000 0.000 0.258 35 E C -0.362 175.947 176.600 -0.485 0.000 1.151 35 E CA 0.013 56.276 56.400 -0.229 0.000 0.958 35 E CB 0.676 30.226 29.700 -0.250 0.000 0.968 35 E HN 0.082 nan 8.360 nan 0.000 0.451 36 D N 1.047 121.252 120.400 -0.326 0.000 2.414 36 D HA 0.079 4.719 4.640 0.000 0.000 0.242 36 D C -0.358 175.689 176.300 -0.423 0.000 1.129 36 D CA 0.614 54.468 54.000 -0.244 0.000 0.885 36 D CB 0.526 41.262 40.800 -0.107 0.000 1.198 36 D HN 0.291 nan 8.370 nan 0.000 0.437 37 H N -0.218 118.882 119.070 0.050 0.000 2.600 37 H HA 0.417 4.973 4.556 0.000 0.000 0.357 37 H C -0.461 174.890 175.328 0.039 0.000 1.106 37 H CA -0.795 55.268 56.048 0.026 0.000 1.193 37 H CB 1.780 31.545 29.762 0.005 0.000 1.594 37 H HN 0.356 nan 8.280 nan 0.000 0.526 38 A N 1.992 124.890 122.820 0.130 0.000 2.444 38 A HA 0.133 4.453 4.320 0.000 0.000 0.273 38 A C 0.775 178.400 177.584 0.069 0.000 1.136 38 A CA -0.315 51.761 52.037 0.065 0.000 0.799 38 A CB -0.547 18.465 19.000 0.020 0.000 1.081 38 A HN 0.792 nan 8.150 nan 0.000 0.509 39 C N 6.319 125.668 119.300 0.082 0.000 2.657 39 C HA 0.300 4.760 4.460 0.000 0.000 0.404 39 C C -0.660 174.297 174.990 -0.056 0.000 1.369 39 C CA -1.303 57.767 59.018 0.086 0.000 1.665 39 C CB -0.415 27.415 27.740 0.150 0.000 2.453 39 C HN 0.789 nan 8.230 nan 0.000 0.599 40 P HA -0.136 nan 4.420 nan 0.000 0.216 40 P C 1.371 178.490 177.300 -0.301 0.000 1.157 40 P CA 1.659 64.590 63.100 -0.281 0.000 0.880 40 P CB 0.064 31.494 31.700 -0.451 0.000 0.791 41 N N -0.825 117.608 118.700 -0.445 0.000 2.006 41 N HA -0.148 4.592 4.740 0.000 0.000 0.196 41 N C 1.530 176.920 175.510 -0.199 0.000 1.070 41 N CA 1.816 54.576 53.050 -0.483 0.000 0.859 41 N CB -1.095 37.024 38.487 -0.613 0.000 1.060 41 N HN 0.243 nan 8.380 nan 0.000 0.424 42 C N -3.061 116.197 119.300 -0.071 0.000 7.677 42 C HA 0.647 5.107 4.460 0.000 0.000 0.217 42 C C 1.778 176.756 174.990 -0.021 0.000 1.878 42 C CA 0.680 59.704 59.018 0.011 0.000 1.867 42 C CB -0.491 27.345 27.740 0.160 0.000 1.820 42 C HN 0.504 nan 8.230 nan 0.000 0.201 43 G N -0.447 108.351 108.800 -0.004 0.000 4.260 43 G HA2 0.255 4.215 3.960 0.000 0.000 0.204 43 G HA3 0.255 4.215 3.960 0.000 0.000 0.204 43 G C -0.525 174.358 174.900 -0.029 0.000 0.952 43 G CA -0.040 45.045 45.100 -0.025 0.000 0.815 43 G HN 0.617 nan 8.290 nan 0.000 0.465 44 E N 1.574 121.751 120.200 -0.037 0.000 2.354 44 E HA 0.354 4.704 4.350 0.000 0.000 0.269 44 E C -0.384 176.210 176.600 -0.011 0.000 1.036 44 E CA -0.379 55.972 56.400 -0.082 0.000 0.876 44 E CB 0.669 30.229 29.700 -0.234 0.000 1.009 44 E HN 0.049 nan 8.360 nan 0.000 0.416 45 D N 4.319 124.707 120.400 -0.020 0.000 2.597 45 D HA 0.034 4.674 4.640 0.000 0.000 0.228 45 D C 0.063 176.388 176.300 0.043 0.000 1.120 45 D CA 0.374 54.383 54.000 0.014 0.000 1.083 45 D CB 0.074 40.863 40.800 -0.018 0.000 1.116 45 D HN 0.239 nan 8.370 nan 0.000 0.487 46 R N 0.308 120.869 120.500 0.101 0.000 2.615 46 R HA 0.174 4.514 4.340 0.000 0.000 0.448 46 R C -0.480 175.950 176.300 0.217 0.000 1.009 46 R CA -0.258 55.926 56.100 0.140 0.000 1.111 46 R CB 1.243 31.629 30.300 0.144 0.000 1.461 46 R HN 0.008 nan 8.270 nan 0.000 0.587 47 V N 1.671 121.748 119.914 0.271 0.000 2.439 47 V HA 0.285 4.405 4.120 0.000 0.000 0.282 47 V C -0.047 176.298 176.094 0.418 0.000 1.039 47 V CA -0.232 62.291 62.300 0.372 0.000 0.913 47 V CB 1.714 33.804 31.823 0.444 0.000 0.983 47 V HN 0.123 nan 8.190 nan 0.000 0.460 48 D N 2.743 123.372 120.400 0.382 0.000 2.547 48 D HA 0.355 4.995 4.640 0.000 0.000 0.231 48 D C -0.435 176.005 176.300 0.234 0.000 1.099 48 D CA -0.750 53.456 54.000 0.343 0.000 0.901 48 D CB 2.270 43.174 40.800 0.174 0.000 1.478 48 D HN 0.330 nan 8.370 nan 0.000 0.471 49 R N 1.185 121.671 120.500 -0.023 0.000 2.347 49 R HA 0.059 4.399 4.340 0.000 0.000 0.304 49 R C 0.559 176.606 176.300 -0.421 0.000 1.072 49 R CA -0.086 55.594 56.100 -0.699 0.000 0.980 49 R CB 0.659 30.485 30.300 -0.790 0.000 0.986 49 R HN 0.328 nan 8.270 nan 0.000 0.448 50 Q N 1.863 121.371 119.800 -0.487 0.000 2.373 50 Q HA 0.219 4.559 4.340 0.000 0.000 0.210 50 Q C 0.594 176.424 176.000 -0.284 0.000 0.913 50 Q CA 0.802 56.428 55.803 -0.295 0.000 0.911 50 Q CB 1.329 29.919 28.738 -0.247 0.000 1.040 50 Q HN 0.898 nan 8.270 nan 0.000 0.521 51 G N -0.715 107.851 108.800 -0.390 0.000 2.428 51 G HA2 0.126 4.086 3.960 0.000 0.000 0.305 51 G HA3 0.126 4.086 3.960 0.000 0.000 0.305 51 G C -1.272 173.400 174.900 -0.381 0.000 1.260 51 G CA -0.725 44.195 45.100 -0.300 0.000 0.853 51 G HN -0.154 nan 8.290 nan 0.000 0.480 52 T N 1.336 115.721 114.554 -0.281 0.000 2.754 52 T HA 0.414 4.764 4.350 0.000 0.000 0.282 52 T C 1.483 175.997 174.700 -0.311 0.000 0.923 52 T CA 1.938 63.858 62.100 -0.299 0.000 1.164 52 T CB 0.090 68.833 68.868 -0.208 0.000 0.873 52 T HN 2.242 nan 8.240 nan 0.000 0.537 53 G N 3.762 112.339 108.800 -0.372 0.000 2.159 53 G HA2 -0.231 3.729 3.960 0.000 0.000 0.256 53 G HA3 -0.231 3.729 3.960 0.000 0.000 0.256 53 G C 0.114 174.813 174.900 -0.334 0.000 0.977 53 G CA -0.300 44.661 45.100 -0.231 0.000 0.652 53 G HN 0.714 nan 8.290 nan 0.000 0.531 54 I N -0.399 119.789 120.570 -0.638 0.000 2.378 54 I HA 0.626 4.796 4.170 0.000 0.000 0.291 54 I C -0.184 175.337 176.117 -0.993 0.000 0.992 54 I CA -1.042 59.896 61.300 -0.605 0.000 1.154 54 I CB 1.023 38.792 38.000 -0.386 0.000 1.315 54 I HN 0.085 nan 8.210 nan 0.000 0.448 55 W N 4.624 125.578 121.300 -0.578 0.000 2.864 55 W HA 0.693 5.353 4.660 -0.000 0.000 0.343 55 W C -0.436 175.763 176.519 -0.533 0.000 1.109 55 W CA -0.550 56.401 57.345 -0.657 0.000 1.192 55 W CB 1.397 30.193 29.460 -1.107 0.000 1.426 55 W HN 0.332 nan 8.180 nan 0.000 0.529 56 Q N 1.447 121.272 119.800 0.041 0.000 2.320 56 Q HA 0.444 4.784 4.340 0.000 0.000 0.272 56 Q C -1.508 174.653 176.000 0.270 0.000 1.023 56 Q CA -0.707 55.183 55.803 0.145 0.000 0.855 56 Q CB 2.332 31.097 28.738 0.044 0.000 1.367 56 Q HN 0.718 nan 8.270 nan 0.000 0.406 57 C N 2.979 122.484 119.300 0.341 0.000 2.373 57 C HA 0.348 4.808 4.460 0.000 0.000 0.354 57 C C 1.690 176.822 174.990 0.237 0.000 1.249 57 C CA 0.317 59.527 59.018 0.321 0.000 1.784 57 C CB -0.443 27.515 27.740 0.364 0.000 2.408 57 C HN 0.917 nan 8.230 nan 0.000 0.542 58 S N 4.195 120.022 115.700 0.212 0.000 2.555 58 S HA -0.139 4.331 4.470 0.000 0.000 0.230 58 S C 1.245 175.967 174.600 0.203 0.000 0.978 58 S CA 0.692 58.993 58.200 0.169 0.000 0.934 58 S CB -0.389 62.896 63.200 0.142 0.000 0.766 58 S HN 0.951 nan 8.310 nan 0.000 0.533 59 Y N 2.352 122.707 120.300 0.091 0.000 2.186 59 Y HA 0.068 4.618 4.550 -0.000 0.000 0.286 59 Y C 2.530 178.473 175.900 0.071 0.000 1.109 59 Y CA 0.814 58.956 58.100 0.070 0.000 1.099 59 Y CB -0.722 37.776 38.460 0.063 0.000 1.030 59 Y HN 0.488 nan 8.280 nan 0.000 0.495 60 C N -0.378 118.929 119.300 0.011 0.000 2.791 60 C HA 0.335 4.795 4.460 0.000 0.000 0.270 60 C C 0.535 175.558 174.990 0.055 0.000 1.257 60 C CA 0.022 58.992 59.018 -0.080 0.000 1.699 60 C CB -0.723 27.004 27.740 -0.021 0.000 1.904 60 C HN 0.662 nan 8.230 nan 0.000 0.603 61 D N -1.969 118.500 120.400 0.115 0.000 2.946 61 D HA -0.230 4.410 4.640 0.000 0.000 0.202 61 D C -0.001 176.421 176.300 0.204 0.000 1.068 61 D CA 1.479 55.557 54.000 0.129 0.000 1.011 61 D CB -1.851 38.991 40.800 0.070 0.000 1.105 61 D HN 0.722 nan 8.370 nan 0.000 0.425 62 Y N 1.865 122.237 120.300 0.121 0.000 2.895 62 Y HA 0.059 4.609 4.550 0.000 0.000 0.334 62 Y C 0.690 176.745 175.900 0.258 0.000 1.261 62 Y CA 0.649 58.852 58.100 0.170 0.000 1.560 62 Y CB 0.402 38.965 38.460 0.171 0.000 1.253 62 Y HN -0.126 nan 8.280 nan 0.000 0.582 63 K N 7.558 127.842 120.400 -0.193 0.000 2.413 63 K HA 0.463 4.783 4.320 0.000 0.000 0.257 63 K C -1.606 174.821 176.600 -0.288 0.000 0.946 63 K CA -0.596 55.595 56.287 -0.161 0.000 0.823 63 K CB 0.780 33.218 32.500 -0.104 0.000 1.109 63 K HN 0.580 nan 8.250 nan 0.000 0.427 64 F N -0.716 119.052 119.950 -0.303 0.000 2.692 64 F HA 0.523 5.050 4.527 -0.000 0.000 0.320 64 F C -0.385 175.427 175.800 0.020 0.000 1.123 64 F CA -1.125 56.740 58.000 -0.226 0.000 0.961 64 F CB 0.993 39.823 39.000 -0.283 0.000 1.383 64 F HN 0.323 nan 8.300 nan 0.000 0.483 65 T N -0.714 113.933 114.554 0.155 0.000 2.882 65 T HA 0.805 5.155 4.350 0.000 0.000 0.287 65 T C -0.190 174.661 174.700 0.252 0.000 0.992 65 T CA 0.075 62.247 62.100 0.121 0.000 1.076 65 T CB 1.010 69.932 68.868 0.091 0.000 0.961 65 T HN 1.472 nan 8.240 nan 0.000 0.490 66 G N 0.527 109.482 108.800 0.259 0.000 2.608 66 G HA2 0.647 4.607 3.960 0.000 0.000 0.291 66 G HA3 0.647 4.607 3.960 0.000 0.000 0.291 66 G C 0.066 175.124 174.900 0.264 0.000 1.425 66 G CA -0.484 44.745 45.100 0.214 0.000 0.787 66 G HN 0.957 nan 8.290 nan 0.000 0.484 67 G N -0.429 108.458 108.800 0.145 0.000 2.818 67 G HA2 0.310 4.270 3.960 0.000 0.000 0.235 67 G HA3 0.310 4.270 3.960 0.000 0.000 0.235 67 G C 1.293 176.276 174.900 0.138 0.000 1.244 67 G CA 0.699 45.869 45.100 0.116 0.000 0.853 67 G HN 0.866 nan 8.290 nan 0.000 0.596 68 S N -0.257 115.374 115.700 -0.115 0.000 2.399 68 S HA -0.076 4.394 4.470 0.000 0.000 0.231 68 S C 1.167 175.405 174.600 -0.604 0.000 1.022 68 S CA 1.615 59.505 58.200 -0.517 0.000 0.983 68 S CB -0.237 62.387 63.200 -0.960 0.000 0.803 68 S HN 0.644 nan 8.310 nan 0.000 0.480 69 Y N -0.024 120.419 120.300 0.238 0.000 2.672 69 Y HA 0.452 5.002 4.550 -0.000 0.000 0.252 69 Y C -0.062 176.065 175.900 0.378 0.000 1.132 69 Y CA -0.633 57.642 58.100 0.293 0.000 1.228 69 Y CB 0.503 39.055 38.460 0.152 0.000 1.310 69 Y HN -0.105 nan 8.280 nan 0.000 0.549 70 K N 1.392 122.009 120.400 0.361 0.000 2.468 70 K HA 0.294 4.614 4.320 0.000 0.000 0.252 70 K C -2.404 173.877 176.600 -0.532 0.000 0.932 70 K CA -1.989 54.234 56.287 -0.107 0.000 0.794 70 K CB 2.601 35.077 32.500 -0.040 0.000 1.241 70 K HN -0.323 nan 8.250 nan 0.000 0.428 71 P HA -0.131 nan 4.420 nan 0.000 0.221 71 P C -0.604 176.423 177.300 -0.455 0.000 1.150 71 P CA 1.145 63.346 63.100 -1.499 0.000 0.800 71 P CB 0.502 31.365 31.700 -1.395 0.000 0.787 72 E N -0.256 119.761 120.200 -0.306 0.000 2.222 72 E HA 0.375 4.725 4.350 0.000 0.000 0.267 72 E C -0.224 176.336 176.600 -0.067 0.000 0.884 72 E CA -0.602 55.728 56.400 -0.117 0.000 0.764 72 E CB 1.907 31.554 29.700 -0.089 0.000 1.169 72 E HN -0.032 nan 8.360 nan 0.000 0.413 73 T N -0.586 113.956 114.554 -0.020 0.000 2.885 73 T HA 0.339 4.689 4.350 0.000 0.000 0.285 73 T C -2.221 172.484 174.700 0.007 0.000 1.019 73 T CA -2.377 59.725 62.100 0.005 0.000 1.010 73 T CB 1.807 70.688 68.868 0.023 0.000 1.022 73 T HN 0.004 nan 8.240 nan 0.000 0.466 74 P HA -0.090 nan 4.420 nan 0.000 0.218 74 P C 1.746 179.053 177.300 0.011 0.000 1.154 74 P CA 1.695 64.802 63.100 0.012 0.000 0.872 74 P CB -0.285 31.425 31.700 0.017 0.000 0.790 75 G N -0.859 107.950 108.800 0.015 0.000 2.402 75 G HA2 -0.167 3.793 3.960 0.000 0.000 0.216 75 G HA3 -0.167 3.793 3.960 0.000 0.000 0.216 75 G C 1.790 176.698 174.900 0.013 0.000 1.162 75 G CA 0.844 45.953 45.100 0.015 0.000 0.777 75 G HN 0.377 nan 8.290 nan 0.000 0.539 76 G N 0.744 109.552 108.800 0.014 0.000 2.422 76 G HA2 -0.147 3.813 3.960 0.000 0.000 0.218 76 G HA3 -0.147 3.813 3.960 0.000 0.000 0.218 76 G C 1.797 176.702 174.900 0.007 0.000 1.146 76 G CA 0.996 46.105 45.100 0.015 0.000 0.769 76 G HN 0.468 nan 8.290 nan 0.000 0.547 77 K N -0.075 120.326 120.400 0.002 0.000 2.148 77 K HA -0.033 4.287 4.320 0.000 0.000 0.204 77 K C 2.623 179.223 176.600 -0.001 0.000 1.050 77 K CA 1.349 57.635 56.287 -0.003 0.000 0.942 77 K CB -0.186 32.311 32.500 -0.006 0.000 0.724 77 K HN 0.184 nan 8.250 nan 0.000 0.446 78 T N 1.052 115.607 114.554 0.003 0.000 2.915 78 T HA -0.076 4.274 4.350 0.000 0.000 0.269 78 T C 1.975 176.677 174.700 0.004 0.000 1.071 78 T CA 0.841 62.943 62.100 0.004 0.000 1.132 78 T CB -0.084 68.788 68.868 0.006 0.000 0.878 78 T HN -0.050 nan 8.240 nan 0.000 0.479 79 V N 1.654 121.571 119.914 0.006 0.000 2.237 79 V HA -0.226 3.894 4.120 0.000 0.000 0.245 79 V C 2.542 178.638 176.094 0.004 0.000 1.046 79 V CA 1.670 63.974 62.300 0.007 0.000 1.007 79 V CB -0.635 31.194 31.823 0.011 0.000 0.638 79 V HN 0.383 nan 8.190 nan 0.000 0.445 80 R N -0.285 120.216 120.500 0.001 0.000 2.159 80 R HA -0.250 4.090 4.340 0.000 0.000 0.249 80 R C 2.225 178.522 176.300 -0.004 0.000 1.136 80 R CA 2.028 58.126 56.100 -0.003 0.000 0.951 80 R CB -0.504 29.791 30.300 -0.009 0.000 0.876 80 R HN 0.545 nan 8.270 nan 0.000 0.440 81 R N 0.891 121.389 120.500 -0.003 0.000 0.828 81 R HA -0.077 4.263 4.340 0.000 0.000 0.058 81 R C 1.269 177.568 176.300 -0.001 0.000 0.432 81 R CA 0.849 56.948 56.100 -0.003 0.000 2.121 81 R CB -0.789 29.510 30.300 -0.002 0.000 0.470 81 R HN 0.289 nan 8.270 nan 0.000 0.799 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