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 1vqn_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 0.000 176.183 176.300 -0.195 0.000 0.000 10 R CA 0.000 56.038 56.100 -0.104 0.000 0.000 10 R CB 0.000 30.268 30.300 -0.053 0.000 0.000 11 S N 0.404 116.009 115.700 -0.159 0.000 2.906 11 S HA 0.094 4.564 4.470 -0.000 0.000 0.234 11 S C 1.124 175.675 174.600 -0.081 0.000 0.973 11 S CA 0.340 58.414 58.200 -0.209 0.000 1.036 11 S CB 0.046 63.303 63.200 0.095 0.000 0.798 11 S HN 0.585 nan 8.310 nan 0.000 0.498 12 G N 2.382 111.124 108.800 -0.097 0.000 2.623 12 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.214 12 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.214 12 G C 1.423 176.305 174.900 -0.029 0.000 1.138 12 G CA -0.277 44.803 45.100 -0.033 0.000 0.794 12 G HN 0.619 nan 8.290 nan 0.000 0.535 13 R N -0.558 119.875 120.500 -0.110 0.000 2.299 13 R HA 0.246 4.586 4.340 -0.000 0.000 0.197 13 R C 1.332 177.702 176.300 0.117 0.000 0.971 13 R CA 0.215 56.281 56.100 -0.058 0.000 1.030 13 R CB -0.458 29.755 30.300 -0.145 0.000 0.932 13 R HN 0.401 nan 8.270 nan 0.000 0.477 14 F N 1.590 121.581 119.950 0.069 0.000 2.776 14 F HA 0.197 4.724 4.527 0.000 0.000 0.300 14 F C 1.682 177.436 175.800 -0.076 0.000 1.116 14 F CA -0.059 58.002 58.000 0.101 0.000 1.375 14 F CB 0.394 39.538 39.000 0.240 0.000 1.109 14 F HN 0.335 nan 8.300 nan 0.000 0.585 15 G N 1.439 110.313 108.800 0.124 0.000 2.574 15 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.282 15 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.282 15 G C 0.684 175.570 174.900 -0.024 0.000 1.257 15 G CA -0.007 45.104 45.100 0.019 0.000 0.956 15 G HN 0.437 nan 8.290 nan 0.000 0.560 16 A N 0.229 123.006 122.820 -0.072 0.000 2.359 16 A HA 0.523 4.843 4.320 -0.000 0.000 0.240 16 A C 1.259 178.744 177.584 -0.165 0.000 1.306 16 A CA 0.867 52.854 52.037 -0.082 0.000 0.898 16 A CB -0.217 18.747 19.000 -0.059 0.000 0.956 16 A HN 0.566 nan 8.150 nan 0.000 0.497 17 R N -2.320 117.983 120.500 -0.329 0.000 2.674 17 R HA 0.586 4.926 4.340 -0.000 0.000 0.266 17 R C 0.002 175.927 176.300 -0.625 0.000 1.016 17 R CA -0.502 55.213 56.100 -0.642 0.000 1.062 17 R CB 0.450 30.012 30.300 -1.231 0.000 1.142 17 R HN 0.441 nan 8.270 nan 0.000 0.517 18 Y N -0.937 119.313 120.300 -0.084 0.000 2.865 18 Y HA -0.362 4.188 4.550 -0.000 0.000 0.480 18 Y C 0.905 176.769 175.900 -0.060 0.000 1.252 18 Y CA 0.773 58.806 58.100 -0.112 0.000 2.596 18 Y CB -1.481 36.843 38.460 -0.226 0.000 0.917 18 Y HN 0.989 nan 8.280 nan 0.000 0.522 19 G N -0.129 108.720 108.800 0.082 0.000 2.619 19 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.686 19 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.686 19 G C -0.016 174.927 174.900 0.071 0.000 1.256 19 G CA -0.248 44.886 45.100 0.056 0.000 0.826 19 G HN 0.309 nan 8.290 nan 0.000 0.619 20 R N -0.096 120.434 120.500 0.050 0.000 2.264 20 R HA -0.180 4.160 4.340 -0.000 0.000 0.223 20 R C 2.707 179.041 176.300 0.057 0.000 1.090 20 R CA 2.591 58.722 56.100 0.050 0.000 0.857 20 R CB -1.102 29.218 30.300 0.033 0.000 0.835 20 R HN 0.531 nan 8.270 nan 0.000 0.428 21 V N 0.926 120.865 119.914 0.041 0.000 2.226 21 V HA -0.359 3.761 4.120 -0.000 0.000 0.254 21 V C 2.463 178.582 176.094 0.041 0.000 1.065 21 V CA 2.381 64.701 62.300 0.034 0.000 1.039 21 V CB -0.751 31.084 31.823 0.021 0.000 0.653 21 V HN 0.439 nan 8.190 nan 0.000 0.450 22 S N 0.040 115.763 115.700 0.038 0.000 2.389 22 S HA -0.297 4.173 4.470 -0.000 0.000 0.229 22 S C 1.815 176.465 174.600 0.084 0.000 1.048 22 S CA 2.402 60.618 58.200 0.026 0.000 1.117 22 S CB -0.504 62.692 63.200 -0.006 0.000 1.020 22 S HN 0.793 nan 8.310 nan 0.000 0.430 23 R N 1.070 121.667 120.500 0.162 0.000 2.319 23 R HA 0.227 4.567 4.340 -0.000 0.000 0.204 23 R C 1.864 178.265 176.300 0.168 0.000 0.954 23 R CA 0.463 56.738 56.100 0.291 0.000 1.066 23 R CB -0.102 30.482 30.300 0.474 0.000 0.991 23 R HN 0.267 nan 8.270 nan 0.000 0.486 24 R N 0.975 121.535 120.500 0.100 0.000 2.128 24 R HA 0.132 4.472 4.340 -0.000 0.000 0.211 24 R C 1.682 178.006 176.300 0.041 0.000 1.067 24 R CA 0.325 56.462 56.100 0.061 0.000 1.010 24 R CB 0.210 30.537 30.300 0.045 0.000 0.922 24 R HN 0.194 nan 8.270 nan 0.000 0.457 25 R N 0.003 120.523 120.500 0.033 0.000 2.119 25 R HA 0.015 4.355 4.340 -0.000 0.000 0.222 25 R C 2.137 178.430 176.300 -0.012 0.000 1.088 25 R CA 1.064 57.167 56.100 0.004 0.000 0.984 25 R CB -0.056 30.237 30.300 -0.011 0.000 0.884 25 R HN 0.061 nan 8.270 nan 0.000 0.447 26 V N 1.308 121.237 119.914 0.025 0.000 2.407 26 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 26 V C 2.440 178.529 176.094 -0.008 0.000 1.055 26 V CA 1.972 64.285 62.300 0.022 0.000 1.049 26 V CB -0.706 31.225 31.823 0.180 0.000 0.662 26 V HN 0.363 nan 8.190 nan 0.000 0.455 27 A N 0.037 122.864 122.820 0.011 0.000 1.841 27 A HA -0.214 4.106 4.320 -0.000 0.000 0.214 27 A C 2.194 179.779 177.584 0.002 0.000 1.195 27 A CA 1.752 53.787 52.037 -0.003 0.000 0.611 27 A CB -0.555 18.451 19.000 0.010 0.000 0.835 27 A HN 0.563 nan 8.150 nan 0.000 0.443 28 E N -0.287 119.918 120.200 0.008 0.000 2.085 28 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 28 E C 1.911 178.521 176.600 0.018 0.000 0.994 28 E CA 1.377 57.785 56.400 0.014 0.000 0.801 28 E CB -0.322 29.386 29.700 0.014 0.000 0.743 28 E HN 0.681 nan 8.360 nan 0.000 0.453 29 I N 1.042 121.605 120.570 -0.012 0.000 2.252 29 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 29 I C 2.104 178.237 176.117 0.027 0.000 1.102 29 I CA 1.259 62.543 61.300 -0.027 0.000 1.385 29 I CB -0.185 37.706 38.000 -0.182 0.000 1.064 29 I HN 0.095 nan 8.210 nan 0.000 0.414 30 E N -0.175 120.029 120.200 0.006 0.000 2.285 30 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 30 E C 2.190 178.832 176.600 0.070 0.000 0.997 30 E CA 0.868 57.296 56.400 0.047 0.000 0.845 30 E CB 0.041 29.741 29.700 0.001 0.000 0.782 30 E HN 0.299 nan 8.360 nan 0.000 0.491 31 S N 1.089 116.818 115.700 0.049 0.000 2.355 31 S HA -0.201 4.269 4.470 -0.000 0.000 0.222 31 S C 1.996 176.647 174.600 0.084 0.000 1.031 31 S CA 1.261 59.491 58.200 0.050 0.000 0.993 31 S CB 0.001 63.220 63.200 0.031 0.000 0.859 31 S HN 0.253 nan 8.310 nan 0.000 0.453 32 E N -0.100 120.162 120.200 0.105 0.000 2.216 32 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 32 E C 2.092 178.848 176.600 0.260 0.000 0.988 32 E CA 0.593 57.082 56.400 0.149 0.000 0.834 32 E CB -0.175 29.598 29.700 0.122 0.000 0.772 32 E HN 0.591 nan 8.360 nan 0.000 0.479 33 M N 0.636 120.392 119.600 0.260 0.000 2.117 33 M HA -0.119 4.361 4.480 -0.000 0.000 0.262 33 M C 0.864 177.443 176.300 0.465 0.000 1.065 33 M CA 1.311 56.846 55.300 0.392 0.000 1.114 33 M CB 0.135 32.929 32.600 0.323 0.000 1.361 33 M HN -0.000 nan 8.290 nan 0.000 0.408 34 N N 1.040 119.902 118.700 0.271 0.000 2.322 34 N HA 0.072 4.812 4.740 -0.000 0.000 0.194 34 N C -0.524 175.030 175.510 0.073 0.000 1.126 34 N CA 0.194 53.362 53.050 0.197 0.000 0.845 34 N CB 0.102 38.653 38.487 0.105 0.000 0.976 34 N HN 0.553 nan 8.380 nan 0.000 0.475 35 E N 0.661 120.863 120.200 0.004 0.000 2.391 35 E HA 0.075 4.425 4.350 -0.000 0.000 0.255 35 E C -0.516 175.725 176.600 -0.598 0.000 1.187 35 E CA -0.175 56.101 56.400 -0.206 0.000 0.941 35 E CB 0.776 30.400 29.700 -0.126 0.000 1.010 35 E HN 0.022 nan 8.360 nan 0.000 0.458 36 D N 1.455 121.620 120.400 -0.391 0.000 2.317 36 D HA 0.120 4.760 4.640 -0.000 0.000 0.252 36 D C -0.427 175.630 176.300 -0.404 0.000 1.174 36 D CA 0.201 54.001 54.000 -0.334 0.000 0.866 36 D CB 0.495 41.217 40.800 -0.129 0.000 1.127 36 D HN 0.283 nan 8.370 nan 0.000 0.467 37 H N 0.236 119.336 119.070 0.051 0.000 2.472 37 H HA 0.438 4.994 4.556 -0.000 0.000 0.338 37 H C -0.102 175.248 175.328 0.038 0.000 1.133 37 H CA -0.871 55.190 56.048 0.022 0.000 1.216 37 H CB 1.468 31.221 29.762 -0.015 0.000 1.497 37 H HN 0.336 nan 8.280 nan 0.000 0.500 38 A N 2.237 125.131 122.820 0.124 0.000 2.476 38 A HA 0.108 4.428 4.320 -0.000 0.000 0.275 38 A C 0.865 178.494 177.584 0.074 0.000 1.133 38 A CA -0.357 51.722 52.037 0.069 0.000 0.797 38 A CB -0.749 18.270 19.000 0.030 0.000 1.081 38 A HN 0.843 nan 8.150 nan 0.000 0.510 39 C N 5.734 125.091 119.300 0.096 0.000 2.596 39 C HA 0.251 4.711 4.460 -0.000 0.000 0.414 39 C C -0.760 174.216 174.990 -0.024 0.000 1.396 39 C CA -1.029 58.043 59.018 0.090 0.000 1.698 39 C CB -0.131 27.708 27.740 0.165 0.000 2.572 39 C HN 0.770 nan 8.230 nan 0.000 0.604 40 P HA -0.077 nan 4.420 nan 0.000 0.216 40 P C 1.340 178.514 177.300 -0.210 0.000 1.153 40 P CA 1.575 64.556 63.100 -0.197 0.000 0.844 40 P CB -0.101 31.400 31.700 -0.332 0.000 0.787 41 N N -1.411 117.112 118.700 -0.296 0.000 2.430 41 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 41 N C 0.769 176.173 175.510 -0.176 0.000 1.032 41 N CA 1.250 54.052 53.050 -0.413 0.000 0.893 41 N CB -0.104 38.040 38.487 -0.572 0.000 0.957 41 N HN 0.271 nan 8.380 nan 0.000 0.442 42 C N -5.757 113.505 119.300 -0.063 0.000 4.229 42 C HA 0.810 5.270 4.460 -0.000 0.000 0.237 42 C C 1.316 176.313 174.990 0.011 0.000 4.704 42 C CA 0.049 59.075 59.018 0.013 0.000 1.588 42 C CB 0.874 28.699 27.740 0.142 0.000 5.145 42 C HN 0.103 nan 8.230 nan 0.000 0.470 43 G N 0.257 109.081 108.800 0.039 0.000 4.250 43 G HA2 0.399 4.359 3.960 -0.000 0.000 0.242 43 G HA3 0.399 4.359 3.960 -0.000 0.000 0.242 43 G C -0.362 174.543 174.900 0.008 0.000 1.075 43 G CA 0.185 45.293 45.100 0.012 0.000 0.846 43 G HN 0.675 nan 8.290 nan 0.000 0.445 44 E N 1.150 121.361 120.200 0.017 0.000 2.404 44 E HA 0.278 4.628 4.350 -0.000 0.000 0.261 44 E C -0.081 176.532 176.600 0.022 0.000 1.074 44 E CA -0.072 56.309 56.400 -0.031 0.000 0.917 44 E CB 0.674 30.304 29.700 -0.117 0.000 0.965 44 E HN 0.044 nan 8.360 nan 0.000 0.433 45 D N 3.083 123.481 120.400 -0.003 0.000 2.889 45 D HA 0.063 4.703 4.640 -0.000 0.000 0.243 45 D C -0.134 176.187 176.300 0.034 0.000 1.270 45 D CA 0.137 54.145 54.000 0.014 0.000 0.838 45 D CB 0.153 40.938 40.800 -0.025 0.000 1.040 45 D HN 0.151 nan 8.370 nan 0.000 0.480 46 R N 0.360 120.915 120.500 0.091 0.000 3.039 46 R HA 0.229 4.569 4.340 -0.000 0.000 0.336 46 R C -0.318 176.108 176.300 0.209 0.000 1.258 46 R CA -0.227 55.949 56.100 0.127 0.000 1.125 46 R CB 0.955 31.339 30.300 0.141 0.000 1.427 46 R HN -0.084 nan 8.270 nan 0.000 0.588 47 V N 1.517 121.585 119.914 0.257 0.000 2.394 47 V HA 0.245 4.365 4.120 -0.000 0.000 0.282 47 V C -0.106 176.276 176.094 0.481 0.000 1.031 47 V CA -0.458 62.083 62.300 0.402 0.000 0.881 47 V CB 1.682 33.796 31.823 0.485 0.000 0.982 47 V HN 0.232 nan 8.190 nan 0.000 0.451 48 D N 3.364 124.015 120.400 0.418 0.000 2.575 48 D HA 0.338 4.978 4.640 -0.000 0.000 0.236 48 D C -0.322 176.124 176.300 0.242 0.000 1.075 48 D CA -0.724 53.487 54.000 0.352 0.000 0.860 48 D CB 2.386 43.288 40.800 0.170 0.000 1.475 48 D HN 0.347 nan 8.370 nan 0.000 0.474 49 R N 1.056 121.542 120.500 -0.024 0.000 2.491 49 R HA 0.029 4.369 4.340 -0.000 0.000 0.283 49 R C 0.532 176.592 176.300 -0.399 0.000 1.072 49 R CA 0.056 55.730 56.100 -0.710 0.000 1.048 49 R CB 0.665 30.415 30.300 -0.917 0.000 0.983 49 R HN 0.366 nan 8.270 nan 0.000 0.450 50 Q N 1.578 121.105 119.800 -0.455 0.000 2.378 50 Q HA 0.243 4.583 4.340 -0.000 0.000 0.229 50 Q C 0.486 176.326 176.000 -0.267 0.000 0.882 50 Q CA 0.693 56.335 55.803 -0.269 0.000 0.936 50 Q CB 1.634 30.244 28.738 -0.213 0.000 1.092 50 Q HN 0.884 nan 8.270 nan 0.000 0.535 51 G N -0.503 108.074 108.800 -0.371 0.000 2.494 51 G HA2 0.185 4.145 3.960 -0.000 0.000 0.308 51 G HA3 0.185 4.145 3.960 -0.000 0.000 0.308 51 G C -1.274 173.405 174.900 -0.368 0.000 1.263 51 G CA -0.666 44.261 45.100 -0.289 0.000 0.840 51 G HN -0.161 nan 8.290 nan 0.000 0.479 52 T N 1.160 115.552 114.554 -0.270 0.000 2.761 52 T HA 0.425 4.775 4.350 -0.000 0.000 0.287 52 T C 1.473 175.993 174.700 -0.300 0.000 0.931 52 T CA 1.853 63.782 62.100 -0.285 0.000 1.164 52 T CB 0.332 69.084 68.868 -0.194 0.000 0.876 52 T HN 2.199 nan 8.240 nan 0.000 0.534 53 G N 3.825 112.409 108.800 -0.360 0.000 2.168 53 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.263 53 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.263 53 G C 0.146 174.874 174.900 -0.287 0.000 0.977 53 G CA -0.214 44.758 45.100 -0.213 0.000 0.659 53 G HN 0.715 nan 8.290 nan 0.000 0.533 54 I N -0.344 119.881 120.570 -0.575 0.000 2.378 54 I HA 0.600 4.770 4.170 -0.000 0.000 0.291 54 I C -0.115 175.478 176.117 -0.873 0.000 0.992 54 I CA -1.000 59.980 61.300 -0.533 0.000 1.154 54 I CB 0.970 38.763 38.000 -0.346 0.000 1.315 54 I HN 0.098 nan 8.210 nan 0.000 0.448 55 W N 4.603 125.563 121.300 -0.565 0.000 2.799 55 W HA 0.707 5.367 4.660 -0.000 0.000 0.349 55 W C -0.397 175.825 176.519 -0.495 0.000 1.100 55 W CA -0.563 56.417 57.345 -0.608 0.000 1.174 55 W CB 1.261 30.144 29.460 -0.961 0.000 1.427 55 W HN 0.313 nan 8.180 nan 0.000 0.547 56 Q N 0.954 120.802 119.800 0.079 0.000 2.353 56 Q HA 0.476 4.816 4.340 -0.000 0.000 0.275 56 Q C -1.687 174.491 176.000 0.297 0.000 1.029 56 Q CA -0.699 55.209 55.803 0.174 0.000 0.848 56 Q CB 2.290 31.073 28.738 0.075 0.000 1.390 56 Q HN 0.713 nan 8.270 nan 0.000 0.401 57 C N 3.314 122.825 119.300 0.351 0.000 2.223 57 C HA 0.403 4.863 4.460 -0.000 0.000 0.324 57 C C 1.649 176.788 174.990 0.249 0.000 1.196 57 C CA 0.245 59.459 59.018 0.327 0.000 1.628 57 C CB -0.571 27.390 27.740 0.368 0.000 2.229 57 C HN 0.950 nan 8.230 nan 0.000 0.486 58 S N 4.345 120.172 115.700 0.212 0.000 2.465 58 S HA -0.225 4.245 4.470 -0.000 0.000 0.241 58 S C 1.399 176.125 174.600 0.210 0.000 1.000 58 S CA 1.304 59.607 58.200 0.172 0.000 0.964 58 S CB -0.525 62.759 63.200 0.140 0.000 0.763 58 S HN 0.961 nan 8.310 nan 0.000 0.512 59 Y N 2.759 123.115 120.300 0.093 0.000 2.117 59 Y HA -0.067 4.483 4.550 -0.000 0.000 0.277 59 Y C 2.648 178.591 175.900 0.072 0.000 1.104 59 Y CA 0.951 59.094 58.100 0.071 0.000 1.089 59 Y CB -1.071 37.427 38.460 0.064 0.000 0.999 59 Y HN 0.507 nan 8.280 nan 0.000 0.480 60 C N -0.211 119.007 119.300 -0.137 0.000 2.673 60 C HA 0.323 4.783 4.460 -0.000 0.000 0.274 60 C C 0.461 175.444 174.990 -0.011 0.000 1.276 60 C CA 0.053 58.929 59.018 -0.236 0.000 1.701 60 C CB -1.155 26.450 27.740 -0.226 0.000 1.836 60 C HN 0.648 nan 8.230 nan 0.000 0.596 61 D N -1.676 118.773 120.400 0.082 0.000 3.076 61 D HA -0.214 4.426 4.640 -0.000 0.000 0.218 61 D C -0.342 176.080 176.300 0.203 0.000 1.156 61 D CA 1.205 55.275 54.000 0.117 0.000 0.921 61 D CB -1.859 38.980 40.800 0.064 0.000 1.113 61 D HN 0.772 nan 8.370 nan 0.000 0.418 62 Y N 1.654 122.018 120.300 0.106 0.000 2.584 62 Y HA 0.265 4.815 4.550 -0.000 0.000 0.351 62 Y C 0.570 176.648 175.900 0.296 0.000 1.030 62 Y CA -0.264 57.930 58.100 0.157 0.000 1.332 62 Y CB 0.323 38.853 38.460 0.117 0.000 1.148 62 Y HN -0.167 nan 8.280 nan 0.000 0.528 63 K N 7.926 128.301 120.400 -0.042 0.000 2.234 63 K HA 0.400 4.720 4.320 -0.000 0.000 0.277 63 K C -1.365 175.095 176.600 -0.233 0.000 1.038 63 K CA -0.371 55.863 56.287 -0.089 0.000 0.888 63 K CB 0.307 32.774 32.500 -0.054 0.000 1.091 63 K HN 0.616 nan 8.250 nan 0.000 0.467 64 F N -0.353 119.393 119.950 -0.340 0.000 2.692 64 F HA 0.504 5.031 4.527 -0.000 0.000 0.320 64 F C -0.501 175.281 175.800 -0.030 0.000 1.123 64 F CA -1.155 56.663 58.000 -0.302 0.000 0.961 64 F CB 1.008 39.721 39.000 -0.480 0.000 1.383 64 F HN 0.341 nan 8.300 nan 0.000 0.483 65 T N -0.966 113.641 114.554 0.088 0.000 2.907 65 T HA 0.850 5.200 4.350 -0.000 0.000 0.284 65 T C -0.199 174.609 174.700 0.180 0.000 1.004 65 T CA 0.086 62.225 62.100 0.064 0.000 1.063 65 T CB 1.207 70.110 68.868 0.059 0.000 0.992 65 T HN 1.415 nan 8.240 nan 0.000 0.483 66 G N 0.673 109.585 108.800 0.186 0.000 2.793 66 G HA2 0.682 4.642 3.960 -0.000 0.000 0.248 66 G HA3 0.682 4.642 3.960 -0.000 0.000 0.248 66 G C 0.059 175.057 174.900 0.164 0.000 1.198 66 G CA -0.399 44.787 45.100 0.143 0.000 0.865 66 G HN 0.988 nan 8.290 nan 0.000 0.534 67 G N -0.637 108.240 108.800 0.129 0.000 2.653 67 G HA2 0.398 4.358 3.960 -0.000 0.000 0.265 67 G HA3 0.398 4.358 3.960 -0.000 0.000 0.265 67 G C 1.091 176.069 174.900 0.129 0.000 1.237 67 G CA 0.850 46.011 45.100 0.102 0.000 0.946 67 G HN 0.635 nan 8.290 nan 0.000 0.522 68 S N -1.096 114.536 115.700 -0.114 0.000 2.387 68 S HA -0.024 4.446 4.470 -0.000 0.000 0.226 68 S C 1.439 175.668 174.600 -0.618 0.000 1.026 68 S CA 1.243 59.140 58.200 -0.505 0.000 0.972 68 S CB -0.226 62.429 63.200 -0.909 0.000 0.814 68 S HN 0.605 nan 8.310 nan 0.000 0.477 69 Y N 0.293 120.731 120.300 0.230 0.000 2.423 69 Y HA 0.417 4.967 4.550 -0.000 0.000 0.257 69 Y C 0.386 176.541 175.900 0.425 0.000 1.087 69 Y CA -0.491 57.775 58.100 0.276 0.000 1.258 69 Y CB 0.514 39.061 38.460 0.146 0.000 1.237 69 Y HN -0.093 nan 8.280 nan 0.000 0.517 70 K N 1.613 122.223 120.400 0.350 0.000 2.328 70 K HA 0.288 4.608 4.320 -0.000 0.000 0.246 70 K C -2.227 174.077 176.600 -0.494 0.000 0.955 70 K CA -2.058 54.181 56.287 -0.080 0.000 0.817 70 K CB 1.985 34.451 32.500 -0.056 0.000 1.208 70 K HN -0.295 nan 8.250 nan 0.000 0.432 71 P HA -0.070 nan 4.420 nan 0.000 0.225 71 P C -0.653 176.353 177.300 -0.491 0.000 1.156 71 P CA 1.030 63.253 63.100 -1.461 0.000 0.787 71 P CB 0.560 31.396 31.700 -1.440 0.000 0.802 72 E N -0.457 119.556 120.200 -0.311 0.000 2.272 72 E HA 0.358 4.708 4.350 -0.000 0.000 0.269 72 E C -0.347 176.211 176.600 -0.071 0.000 0.877 72 E CA -0.641 55.683 56.400 -0.126 0.000 0.755 72 E CB 2.050 31.693 29.700 -0.096 0.000 1.192 72 E HN -0.058 nan 8.360 nan 0.000 0.422 73 T N -0.952 113.586 114.554 -0.026 0.000 2.940 73 T HA 0.372 4.722 4.350 -0.000 0.000 0.288 73 T C -2.151 172.550 174.700 0.002 0.000 1.033 73 T CA -2.188 59.912 62.100 -0.001 0.000 1.033 73 T CB 1.744 70.621 68.868 0.015 0.000 1.079 73 T HN 0.021 nan 8.240 nan 0.000 0.496 74 P HA 0.002 nan 4.420 nan 0.000 0.216 74 P C 1.752 179.057 177.300 0.009 0.000 1.153 74 P CA 1.397 64.503 63.100 0.009 0.000 0.858 74 P CB -0.328 31.380 31.700 0.014 0.000 0.789 75 G N -0.882 107.925 108.800 0.012 0.000 2.421 75 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 75 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 75 G C 1.736 176.642 174.900 0.010 0.000 1.143 75 G CA 0.756 45.863 45.100 0.011 0.000 0.784 75 G HN 0.357 nan 8.290 nan 0.000 0.541 76 G N 0.814 109.620 108.800 0.010 0.000 2.408 76 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.217 76 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.217 76 G C 1.668 176.572 174.900 0.006 0.000 1.150 76 G CA 0.666 45.773 45.100 0.011 0.000 0.776 76 G HN 0.468 nan 8.290 nan 0.000 0.542 77 K N 0.081 120.481 120.400 0.001 0.000 2.525 77 K HA 0.069 4.389 4.320 -0.000 0.000 0.192 77 K C 2.201 178.801 176.600 -0.000 0.000 1.029 77 K CA 0.641 56.926 56.287 -0.003 0.000 1.029 77 K CB 0.123 32.620 32.500 -0.006 0.000 0.814 77 K HN 0.165 nan 8.250 nan 0.000 0.503 78 T N 0.485 115.040 114.554 0.003 0.000 2.901 78 T HA -0.050 4.300 4.350 -0.000 0.000 0.252 78 T C 1.958 176.660 174.700 0.004 0.000 1.035 78 T CA 0.594 62.696 62.100 0.003 0.000 1.142 78 T CB 0.051 68.922 68.868 0.005 0.000 0.869 78 T HN -0.098 nan 8.240 nan 0.000 0.442 79 V N 2.318 122.235 119.914 0.006 0.000 2.250 79 V HA -0.335 3.785 4.120 -0.000 0.000 0.253 79 V C 2.546 178.643 176.094 0.004 0.000 1.065 79 V CA 1.967 64.270 62.300 0.006 0.000 1.039 79 V CB -0.734 31.095 31.823 0.010 0.000 0.647 79 V HN 0.433 nan 8.190 nan 0.000 0.446 80 R N -0.419 120.082 120.500 0.002 0.000 2.136 80 R HA -0.236 4.104 4.340 -0.000 0.000 0.242 80 R C 2.395 178.694 176.300 -0.002 0.000 1.131 80 R CA 2.115 58.215 56.100 -0.001 0.000 0.937 80 R CB -0.524 29.773 30.300 -0.005 0.000 0.863 80 R HN 0.545 nan 8.270 nan 0.000 0.435 81 R N 1.013 121.512 120.500 -0.001 0.000 2.401 81 R HA -0.106 4.234 4.340 -0.000 0.000 0.198 81 R C 1.489 177.788 176.300 -0.000 0.000 0.980 81 R CA 1.398 57.498 56.100 -0.001 0.000 0.839 81 R CB -0.924 29.375 30.300 -0.000 0.000 0.717 81 R HN 0.290 nan 8.270 nan 0.000 0.464 82 S N 0.000 115.701 115.700 0.001 0.000 2.498 82 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 82 S CA 0.000 58.201 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