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 2b2w_1_C DATA FIRST_RESID 11 DATA SEQUENCE EEFETIERFM DCRIGRKGAT GATTTIYAVE ADGDPNAGFE KNKEPGEIQY DATA SEQUENCE LIKWKGWSHI HNTWETEETL KQQNVRGMKK LDNYKK 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.599 176.600 -0.002 0.000 1.382 11 E CA 0.000 56.400 56.400 0.001 0.000 0.976 11 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 12 E N -1.669 118.532 120.200 0.001 0.000 2.989 12 E HA 0.815 5.164 4.350 -0.001 0.000 0.182 12 E C 0.860 177.459 176.600 -0.003 0.000 0.730 12 E CA -0.048 56.352 56.400 -0.000 0.000 1.204 12 E CB -0.321 29.381 29.700 0.005 0.000 1.863 12 E HN 0.691 nan 8.360 nan 0.000 0.366 13 F N 0.858 120.811 119.950 0.005 0.000 2.450 13 F HA 0.355 4.882 4.527 -0.001 0.000 0.339 13 F C 0.832 176.642 175.800 0.016 0.000 1.146 13 F CA -0.356 57.648 58.000 0.006 0.000 1.267 13 F CB -0.110 38.904 39.000 0.023 0.000 1.178 13 F HN 0.204 nan 8.300 nan 0.000 0.585 14 E N 0.364 120.563 120.200 -0.002 0.000 2.314 14 E HA 0.525 4.874 4.350 -0.001 0.000 0.262 14 E C -0.185 176.513 176.600 0.162 0.000 1.093 14 E CA 0.264 56.673 56.400 0.016 0.000 0.908 14 E CB 1.601 31.155 29.700 -0.243 0.000 1.091 14 E HN 0.893 nan 8.360 nan 0.000 0.425 15 T N 1.691 116.420 114.554 0.292 0.000 2.921 15 T HA 0.453 4.803 4.350 -0.001 0.000 0.297 15 T C -0.671 174.222 174.700 0.322 0.000 1.013 15 T CA -0.738 61.529 62.100 0.278 0.000 0.990 15 T CB 0.276 69.231 68.868 0.145 0.000 1.023 15 T HN 0.375 nan 8.240 nan 0.000 0.447 16 I N 4.698 125.344 120.570 0.126 0.000 2.517 16 I HA 0.203 4.373 4.170 -0.001 0.000 0.285 16 I C 1.532 177.574 176.117 -0.126 0.000 1.106 16 I CA 0.022 61.203 61.300 -0.197 0.000 1.402 16 I CB 0.925 38.736 38.000 -0.316 0.000 1.399 16 I HN 0.846 nan 8.210 nan 0.000 0.535 17 E N 6.859 126.953 120.200 -0.176 0.000 2.364 17 E HA 0.138 4.487 4.350 -0.001 0.000 0.196 17 E C 0.535 177.067 176.600 -0.114 0.000 0.990 17 E CA 0.115 56.458 56.400 -0.097 0.000 0.886 17 E CB 0.709 30.370 29.700 -0.064 0.000 0.866 17 E HN 0.622 nan 8.360 nan 0.000 0.493 18 R N -0.829 119.534 120.500 -0.227 0.000 2.833 18 R HA 0.173 4.513 4.340 -0.001 0.000 0.259 18 R C -1.954 174.163 176.300 -0.306 0.000 1.047 18 R CA -0.572 55.441 56.100 -0.146 0.000 0.916 18 R CB 0.514 30.769 30.300 -0.075 0.000 1.259 18 R HN -0.041 nan 8.270 nan 0.000 0.482 19 F N 4.443 124.213 119.950 -0.299 0.000 2.391 19 F HA 0.258 4.785 4.527 -0.001 0.000 0.359 19 F C 1.357 176.965 175.800 -0.320 0.000 1.122 19 F CA -0.422 57.295 58.000 -0.472 0.000 1.120 19 F CB 1.409 39.923 39.000 -0.809 0.000 1.142 19 F HN 0.403 nan 8.300 nan 0.000 0.483 20 M N 0.637 120.101 119.600 -0.227 0.000 2.447 20 M HA 0.119 4.599 4.480 -0.001 0.000 0.266 20 M C 0.164 176.438 176.300 -0.042 0.000 1.120 20 M CA 0.964 56.197 55.300 -0.112 0.000 1.166 20 M CB -0.287 32.215 32.600 -0.163 0.000 1.349 20 M HN 0.429 nan 8.290 nan 0.000 0.463 21 D N -1.787 118.548 120.400 -0.109 0.000 2.692 21 D HA 0.346 4.985 4.640 -0.001 0.000 0.303 21 D C -1.736 174.704 176.300 0.234 0.000 1.278 21 D CA -0.271 53.777 54.000 0.080 0.000 0.852 21 D CB 3.091 43.915 40.800 0.039 0.000 1.375 21 D HN 0.142 nan 8.370 nan 0.000 0.453 22 C N 0.858 120.433 119.300 0.458 0.000 2.985 22 C HA 0.911 5.370 4.460 -0.001 0.000 0.314 22 C C -1.508 173.710 174.990 0.381 0.000 1.215 22 C CA -0.289 59.036 59.018 0.511 0.000 1.414 22 C CB 1.238 29.322 27.740 0.573 0.000 1.842 22 C HN 0.805 nan 8.230 nan 0.000 0.477 23 R N 3.031 123.637 120.500 0.177 0.000 2.728 23 R HA 0.675 5.014 4.340 -0.001 0.000 0.274 23 R C -2.291 173.912 176.300 -0.162 0.000 1.032 23 R CA -0.702 55.367 56.100 -0.051 0.000 0.866 23 R CB 0.546 30.662 30.300 -0.307 0.000 1.263 23 R HN 0.438 nan 8.270 nan 0.000 0.475 24 I N 1.340 121.823 120.570 -0.145 0.000 2.312 24 I HA 0.638 4.808 4.170 -0.001 0.000 0.290 24 I C 0.388 176.263 176.117 -0.404 0.000 1.008 24 I CA 0.040 61.245 61.300 -0.157 0.000 1.226 24 I CB 1.616 39.636 38.000 0.034 0.000 1.371 24 I HN 0.806 nan 8.210 nan 0.000 0.468 25 G N 4.175 112.546 108.800 -0.714 0.000 2.680 25 G HA2 0.560 4.519 3.960 -0.001 0.000 0.290 25 G HA3 0.560 4.519 3.960 -0.001 0.000 0.290 25 G C -1.003 173.025 174.900 -1.453 0.000 1.355 25 G CA -1.195 43.139 45.100 -1.277 0.000 0.903 25 G HN 0.564 nan 8.290 nan 0.000 0.474 26 R N 0.364 119.942 120.500 -1.536 0.000 2.500 26 R HA 0.015 4.355 4.340 -0.001 0.000 0.281 26 R C 0.894 176.999 176.300 -0.326 0.000 0.953 26 R CA 0.196 55.958 56.100 -0.564 0.000 1.108 26 R CB 0.284 30.504 30.300 -0.134 0.000 0.901 26 R HN 0.602 nan 8.270 nan 0.000 0.410 27 K N 3.706 124.018 120.400 -0.147 0.000 2.412 27 K HA 0.170 4.489 4.320 -0.001 0.000 0.281 27 K C 0.579 177.136 176.600 -0.071 0.000 1.027 27 K CA 0.297 56.525 56.287 -0.098 0.000 0.989 27 K CB 0.862 33.342 32.500 -0.034 0.000 0.935 27 K HN 0.792 nan 8.250 nan 0.000 0.475 28 G N 1.876 110.636 108.800 -0.066 0.000 2.213 28 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.226 28 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.226 28 G C 0.372 175.240 174.900 -0.053 0.000 0.992 28 G CA -0.080 44.995 45.100 -0.042 0.000 0.632 28 G HN 0.991 nan 8.290 nan 0.000 0.511 29 A N 1.298 124.058 122.820 -0.100 0.000 3.077 29 A HA 0.643 4.962 4.320 -0.001 0.000 0.255 29 A C 0.934 178.476 177.584 -0.070 0.000 1.728 29 A CA 1.537 53.506 52.037 -0.114 0.000 1.383 29 A CB -0.866 18.008 19.000 -0.210 0.000 1.097 29 A HN 1.738 nan 8.150 nan 0.000 0.634 30 T N -3.486 111.066 114.554 -0.003 0.000 2.841 30 T HA 0.830 5.179 4.350 -0.001 0.000 0.296 30 T C 0.324 175.060 174.700 0.059 0.000 1.166 30 T CA -0.003 62.141 62.100 0.073 0.000 1.007 30 T CB 1.342 70.254 68.868 0.074 0.000 1.253 30 T HN 2.089 nan 8.240 nan 0.000 0.511 31 G N 0.305 109.156 108.800 0.085 0.000 2.615 31 G HA2 0.254 4.214 3.960 -0.001 0.000 0.218 31 G HA3 0.254 4.214 3.960 -0.001 0.000 0.218 31 G C 0.994 175.894 174.900 0.001 0.000 1.339 31 G CA 0.389 45.511 45.100 0.036 0.000 0.884 31 G HN 1.784 nan 8.290 nan 0.000 0.559 32 A N -1.205 121.587 122.820 -0.046 0.000 1.917 32 A HA 0.026 4.345 4.320 -0.001 0.000 0.219 32 A C 2.744 180.274 177.584 -0.091 0.000 1.182 32 A CA 3.877 55.865 52.037 -0.081 0.000 0.633 32 A CB -1.367 17.587 19.000 -0.076 0.000 0.819 32 A HN 2.538 nan 8.150 nan 0.000 0.448 33 T N -4.398 110.123 114.554 -0.054 0.000 3.155 33 T HA -0.033 4.317 4.350 -0.001 0.000 0.264 33 T C 1.291 175.959 174.700 -0.053 0.000 1.160 33 T CA 1.781 63.850 62.100 -0.053 0.000 1.075 33 T CB -0.498 68.352 68.868 -0.030 0.000 0.921 33 T HN 0.249 nan 8.240 nan 0.000 0.533 34 T N 2.397 116.931 114.554 -0.033 0.000 3.060 34 T HA 0.136 4.485 4.350 -0.001 0.000 0.249 34 T C 0.888 175.572 174.700 -0.026 0.000 1.079 34 T CA 0.524 62.647 62.100 0.038 0.000 1.013 34 T CB -0.237 68.734 68.868 0.173 0.000 0.975 34 T HN 0.817 nan 8.240 nan 0.000 0.518 35 T N 0.399 114.827 114.554 -0.209 0.000 2.903 35 T HA 0.150 4.499 4.350 -0.001 0.000 0.314 35 T C 1.415 175.896 174.700 -0.366 0.000 1.078 35 T CA -0.502 61.350 62.100 -0.414 0.000 1.114 35 T CB 0.562 68.807 68.868 -1.039 0.000 0.987 35 T HN -0.029 nan 8.240 nan 0.000 0.548 36 I N 1.990 122.403 120.570 -0.262 0.000 2.264 36 I HA -0.126 4.043 4.170 -0.001 0.000 0.248 36 I C 1.999 178.070 176.117 -0.076 0.000 1.111 36 I CA 1.208 62.451 61.300 -0.095 0.000 1.382 36 I CB -0.753 37.251 38.000 0.006 0.000 1.060 36 I HN 0.853 nan 8.210 nan 0.000 0.418 37 Y N -0.406 119.878 120.300 -0.026 0.000 2.337 37 Y HA 0.285 4.835 4.550 -0.001 0.000 0.293 37 Y C 2.320 178.214 175.900 -0.010 0.000 1.123 37 Y CA 0.738 58.824 58.100 -0.024 0.000 1.201 37 Y CB -1.634 36.800 38.460 -0.044 0.000 1.011 37 Y HN 0.065 nan 8.280 nan 0.000 0.545 38 A N 1.054 123.732 122.820 -0.236 0.000 1.897 38 A HA -0.070 4.249 4.320 -0.001 0.000 0.215 38 A C 2.311 179.866 177.584 -0.049 0.000 1.181 38 A CA 1.779 53.756 52.037 -0.099 0.000 0.620 38 A CB -1.213 17.677 19.000 -0.184 0.000 0.821 38 A HN 0.315 nan 8.150 nan 0.000 0.443 39 V N 0.395 120.267 119.914 -0.070 0.000 2.295 39 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 39 V C 2.411 178.505 176.094 0.000 0.000 1.049 39 V CA 2.329 64.614 62.300 -0.025 0.000 1.024 39 V CB -0.819 30.996 31.823 -0.014 0.000 0.648 39 V HN 0.634 nan 8.190 nan 0.000 0.447 40 E N -0.082 120.126 120.200 0.014 0.000 2.150 40 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 40 E C 2.213 178.833 176.600 0.033 0.000 0.985 40 E CA 1.257 57.675 56.400 0.030 0.000 0.814 40 E CB -0.203 29.525 29.700 0.048 0.000 0.752 40 E HN 0.628 nan 8.360 nan 0.000 0.466 41 A N 1.287 124.132 122.820 0.041 0.000 1.911 41 A HA -0.078 4.242 4.320 -0.001 0.000 0.212 41 A C 1.463 179.062 177.584 0.025 0.000 1.189 41 A CA 0.942 53.003 52.037 0.040 0.000 0.639 41 A CB 0.212 19.249 19.000 0.061 0.000 0.839 41 A HN 0.030 nan 8.150 nan 0.000 0.449 42 D N -0.875 119.536 120.400 0.018 0.000 2.398 42 D HA 0.370 5.010 4.640 -0.001 0.000 0.210 42 D C 0.869 177.171 176.300 0.004 0.000 1.094 42 D CA 1.074 55.080 54.000 0.010 0.000 0.839 42 D CB 0.504 41.308 40.800 0.006 0.000 0.963 42 D HN 0.613 nan 8.370 nan 0.000 0.506 43 G N 1.457 110.259 108.800 0.004 0.000 2.690 43 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.686 43 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.686 43 G C -0.936 173.960 174.900 -0.006 0.000 1.277 43 G CA -0.842 44.258 45.100 0.001 0.000 0.799 43 G HN 0.064 nan 8.290 nan 0.000 0.613 44 D N 1.402 121.798 120.400 -0.008 0.000 2.317 44 D HA 0.395 5.035 4.640 -0.001 0.000 0.252 44 D C -0.155 176.130 176.300 -0.026 0.000 1.174 44 D CA -1.568 52.422 54.000 -0.017 0.000 0.866 44 D CB 1.395 42.185 40.800 -0.017 0.000 1.127 44 D HN 0.150 nan 8.370 nan 0.000 0.467 45 P HA -0.050 nan 4.420 nan 0.000 0.237 45 P C 0.431 177.695 177.300 -0.060 0.000 1.178 45 P CA 0.488 63.564 63.100 -0.040 0.000 0.766 45 P CB 0.375 32.049 31.700 -0.042 0.000 0.876 46 N N -0.180 118.470 118.700 -0.083 0.000 2.204 46 N HA 0.201 4.941 4.740 -0.001 0.000 0.219 46 N C 0.111 175.606 175.510 -0.025 0.000 1.151 46 N CA -0.278 52.707 53.050 -0.109 0.000 0.867 46 N CB -0.074 38.262 38.487 -0.251 0.000 1.043 46 N HN -0.109 nan 8.380 nan 0.000 0.516 47 A N 0.073 122.886 122.820 -0.011 0.000 2.584 47 A HA 0.381 4.701 4.320 -0.001 0.000 0.239 47 A C 1.536 179.142 177.584 0.036 0.000 1.043 47 A CA 0.677 52.718 52.037 0.008 0.000 0.756 47 A CB -0.865 18.137 19.000 0.003 0.000 0.963 47 A HN 0.698 nan 8.150 nan 0.000 0.511 48 G N 1.411 110.230 108.800 0.032 0.000 2.269 48 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.277 48 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.277 48 G C 0.133 175.058 174.900 0.042 0.000 1.008 48 G CA 0.661 45.776 45.100 0.026 0.000 0.774 48 G HN 1.517 nan 8.290 nan 0.000 0.511 49 F N 0.576 120.487 119.950 -0.065 0.000 2.545 49 F HA 0.530 5.057 4.527 -0.000 0.000 0.348 49 F C 0.579 176.343 175.800 -0.060 0.000 1.163 49 F CA 0.242 58.201 58.000 -0.069 0.000 1.331 49 F CB 0.665 39.608 39.000 -0.095 0.000 1.138 49 F HN 0.208 nan 8.300 nan 0.000 0.602 50 E N 4.089 123.548 120.200 -1.234 0.000 2.287 50 E HA 0.153 4.503 4.350 -0.001 0.000 0.274 50 E C -1.312 174.593 176.600 -1.158 0.000 0.896 50 E CA -1.063 54.835 56.400 -0.836 0.000 0.788 50 E CB 1.581 31.034 29.700 -0.412 0.000 1.244 50 E HN 0.536 nan 8.360 nan 0.000 0.408 51 K N 2.070 122.088 120.400 -0.636 0.000 2.436 51 K HA 0.186 4.506 4.320 -0.001 0.000 0.275 51 K C 0.291 176.770 176.600 -0.201 0.000 0.999 51 K CA -0.240 55.882 56.287 -0.274 0.000 0.980 51 K CB 0.427 32.955 32.500 0.045 0.000 0.919 51 K HN 0.562 nan 8.250 nan 0.000 0.484 52 N N -0.001 118.634 118.700 -0.109 0.000 2.863 52 N HA -0.257 4.483 4.740 -0.001 0.000 0.245 52 N C 0.416 175.862 175.510 -0.106 0.000 1.001 52 N CA 2.064 55.070 53.050 -0.073 0.000 0.901 52 N CB -0.943 37.514 38.487 -0.049 0.000 1.124 52 N HN 0.852 nan 8.380 nan 0.000 0.582 53 K N 0.293 120.582 120.400 -0.185 0.000 2.355 53 K HA 0.310 4.630 4.320 -0.001 0.000 0.198 53 K C 0.395 176.909 176.600 -0.143 0.000 1.039 53 K CA 1.116 57.303 56.287 -0.167 0.000 1.075 53 K CB 0.076 32.445 32.500 -0.219 0.000 0.870 53 K HN 0.765 nan 8.250 nan 0.000 0.540 54 E N -1.234 118.881 120.200 -0.141 0.000 2.403 54 E HA 0.305 4.655 4.350 -0.001 0.000 0.280 54 E C -3.069 173.573 176.600 0.070 0.000 1.101 54 E CA -1.927 54.450 56.400 -0.037 0.000 0.856 54 E CB 0.790 30.473 29.700 -0.028 0.000 1.303 54 E HN -0.097 nan 8.360 nan 0.000 0.441 55 P HA 0.182 nan 4.420 nan 0.000 0.261 55 P C -0.445 176.994 177.300 0.232 0.000 1.203 55 P CA 0.492 63.668 63.100 0.125 0.000 0.767 55 P CB 0.622 32.365 31.700 0.073 0.000 0.785 56 G N 2.398 111.340 108.800 0.236 0.000 2.597 56 G HA2 0.636 4.596 3.960 -0.001 0.000 0.317 56 G HA3 0.636 4.596 3.960 -0.001 0.000 0.317 56 G C -1.061 173.834 174.900 -0.008 0.000 1.230 56 G CA -0.549 44.657 45.100 0.177 0.000 0.996 56 G HN 0.411 nan 8.290 nan 0.000 0.490 57 E N -1.109 119.003 120.200 -0.145 0.000 2.429 57 E HA 0.313 4.662 4.350 -0.001 0.000 0.276 57 E C -1.189 175.314 176.600 -0.163 0.000 0.953 57 E CA -0.791 55.539 56.400 -0.118 0.000 0.787 57 E CB 3.116 32.745 29.700 -0.118 0.000 1.307 57 E HN 0.422 nan 8.360 nan 0.000 0.458 58 I N 1.657 122.146 120.570 -0.136 0.000 2.371 58 I HA 0.156 4.325 4.170 -0.001 0.000 0.290 58 I C -0.963 174.953 176.117 -0.336 0.000 1.028 58 I CA 0.132 61.306 61.300 -0.210 0.000 1.345 58 I CB 0.286 38.192 38.000 -0.155 0.000 1.407 58 I HN 0.443 nan 8.210 nan 0.000 0.501 59 Q N 6.099 125.680 119.800 -0.365 0.000 2.397 59 Q HA 0.461 4.801 4.340 -0.001 0.000 0.275 59 Q C -1.909 174.021 176.000 -0.117 0.000 1.090 59 Q CA -0.681 54.989 55.803 -0.222 0.000 0.809 59 Q CB 2.737 31.458 28.738 -0.027 0.000 1.362 59 Q HN 0.535 nan 8.270 nan 0.000 0.431 60 Y N 0.469 120.967 120.300 0.330 0.000 2.409 60 Y HA 0.406 4.956 4.550 -0.000 0.000 0.343 60 Y C -0.593 175.123 175.900 -0.306 0.000 0.973 60 Y CA -1.123 57.043 58.100 0.111 0.000 1.064 60 Y CB 1.123 39.636 38.460 0.088 0.000 1.207 60 Y HN 0.456 nan 8.280 nan 0.000 0.452 61 L N 5.013 125.840 121.223 -0.660 0.000 2.315 61 L HA 0.418 4.758 4.340 -0.001 0.000 0.283 61 L C -0.807 175.595 176.870 -0.780 0.000 1.089 61 L CA -0.042 54.097 54.840 -1.168 0.000 0.833 61 L CB -0.386 40.839 42.059 -1.390 0.000 1.170 61 L HN 0.521 nan 8.230 nan 0.000 0.442 62 I N 5.140 125.241 120.570 -0.781 0.000 2.339 62 I HA 0.284 4.454 4.170 -0.001 0.000 0.290 62 I C -0.206 175.332 176.117 -0.966 0.000 0.994 62 I CA -0.933 59.770 61.300 -0.994 0.000 1.191 62 I CB 1.359 38.575 38.000 -1.307 0.000 1.343 62 I HN 0.496 nan 8.210 nan 0.000 0.458 63 K N 7.065 126.979 120.400 -0.810 0.000 2.262 63 K HA 0.264 4.583 4.320 -0.001 0.000 0.282 63 K C -1.584 174.668 176.600 -0.580 0.000 1.066 63 K CA -0.163 55.756 56.287 -0.612 0.000 0.901 63 K CB 0.352 32.541 32.500 -0.518 0.000 1.089 63 K HN 0.298 nan 8.250 nan 0.000 0.476 64 W N 3.900 125.125 121.300 -0.125 0.000 2.313 64 W HA 0.324 4.983 4.660 -0.001 0.000 0.328 64 W C 0.399 176.944 176.519 0.045 0.000 1.197 64 W CA -0.747 56.593 57.345 -0.009 0.000 1.235 64 W CB 0.712 30.223 29.460 0.085 0.000 1.158 64 W HN 0.409 nan 8.180 nan 0.000 0.578 65 K N 1.856 122.434 120.400 0.296 0.000 2.412 65 K HA 0.299 4.618 4.320 -0.001 0.000 0.284 65 K C 1.018 177.680 176.600 0.103 0.000 1.046 65 K CA 1.121 57.494 56.287 0.144 0.000 0.999 65 K CB -0.103 32.464 32.500 0.111 0.000 0.941 65 K HN 0.838 nan 8.250 nan 0.000 0.474 66 G N 3.697 112.472 108.800 -0.042 0.000 2.175 66 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.244 66 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.244 66 G C -0.904 173.647 174.900 -0.583 0.000 0.982 66 G CA 0.022 44.936 45.100 -0.311 0.000 0.641 66 G HN 0.654 nan 8.290 nan 0.000 0.527 67 W N 1.411 122.727 121.300 0.027 0.000 2.781 67 W HA 0.629 5.289 4.660 -0.000 0.000 0.333 67 W C 0.822 177.417 176.519 0.126 0.000 1.047 67 W CA -0.372 56.995 57.345 0.036 0.000 1.236 67 W CB 1.333 30.788 29.460 -0.008 0.000 1.394 67 W HN 0.508 nan 8.180 nan 0.000 0.466 68 S N 0.022 115.991 115.700 0.448 0.000 2.563 68 S HA -0.106 4.363 4.470 -0.001 0.000 0.269 68 S C 0.705 175.508 174.600 0.338 0.000 1.364 68 S CA 0.361 58.774 58.200 0.355 0.000 1.010 68 S CB 0.547 63.944 63.200 0.329 0.000 0.877 68 S HN 0.642 nan 8.310 nan 0.000 0.549 69 H N 0.725 119.899 119.070 0.173 0.000 2.518 69 H HA -0.004 4.551 4.556 -0.001 0.000 0.289 69 H C 1.673 177.058 175.328 0.094 0.000 1.051 69 H CA 1.571 57.685 56.048 0.111 0.000 1.280 69 H CB -0.661 29.127 29.762 0.044 0.000 1.380 69 H HN 0.700 nan 8.280 nan 0.000 0.566 70 I N -1.945 118.733 120.570 0.182 0.000 2.614 70 I HA -0.183 3.987 4.170 -0.001 0.000 0.258 70 I C 1.256 177.383 176.117 0.018 0.000 1.189 70 I CA 1.580 62.920 61.300 0.067 0.000 1.462 70 I CB -0.200 37.805 38.000 0.008 0.000 1.092 70 I HN 0.264 nan 8.210 nan 0.000 0.442 71 H N 1.338 120.555 119.070 0.244 0.000 2.539 71 H HA 0.235 4.791 4.556 -0.000 0.000 0.267 71 H C 0.095 175.499 175.328 0.127 0.000 0.982 71 H CA -0.197 55.956 56.048 0.177 0.000 1.146 71 H CB -0.354 29.483 29.762 0.126 0.000 1.382 71 H HN 0.408 nan 8.280 nan 0.000 0.577 72 N N 2.368 121.162 118.700 0.157 0.000 2.407 72 N HA -0.031 4.709 4.740 -0.001 0.000 0.250 72 N C 0.608 176.115 175.510 -0.006 0.000 1.236 72 N CA 0.585 53.650 53.050 0.025 0.000 0.879 72 N CB 0.721 39.123 38.487 -0.143 0.000 1.088 72 N HN 0.318 nan 8.380 nan 0.000 0.450 73 T N -2.472 112.087 114.554 0.009 0.000 2.903 73 T HA 0.527 4.877 4.350 -0.001 0.000 0.299 73 T C -0.935 173.692 174.700 -0.121 0.000 1.093 73 T CA -0.900 61.214 62.100 0.022 0.000 1.002 73 T CB 0.712 69.708 68.868 0.214 0.000 1.127 73 T HN 0.353 nan 8.240 nan 0.000 0.488 74 W N 1.544 122.839 121.300 -0.008 0.000 2.316 74 W HA 0.585 5.245 4.660 -0.000 0.000 0.311 74 W C 0.616 177.132 176.519 -0.005 0.000 1.217 74 W CA -0.147 57.176 57.345 -0.037 0.000 1.199 74 W CB 0.808 30.228 29.460 -0.066 0.000 1.202 74 W HN 0.606 nan 8.180 nan 0.000 0.528 75 E N 1.224 121.558 120.200 0.224 0.000 2.445 75 E HA 0.517 4.866 4.350 -0.001 0.000 0.273 75 E C -0.960 175.757 176.600 0.194 0.000 0.961 75 E CA -0.906 55.605 56.400 0.185 0.000 0.807 75 E CB 2.021 31.824 29.700 0.172 0.000 1.362 75 E HN 0.111 nan 8.360 nan 0.000 0.453 76 T N 0.468 115.126 114.554 0.173 0.000 2.932 76 T HA 0.135 4.484 4.350 -0.001 0.000 0.289 76 T C 1.079 175.926 174.700 0.246 0.000 1.039 76 T CA -0.581 61.623 62.100 0.173 0.000 1.024 76 T CB 1.854 70.772 68.868 0.085 0.000 1.090 76 T HN 0.569 nan 8.240 nan 0.000 0.496 77 E N 1.184 121.569 120.200 0.308 0.000 2.171 77 E HA -0.237 4.112 4.350 -0.001 0.000 0.197 77 E C 2.161 178.856 176.600 0.159 0.000 0.997 77 E CA 1.984 58.535 56.400 0.252 0.000 0.810 77 E CB 0.051 29.890 29.700 0.232 0.000 0.738 77 E HN 0.801 nan 8.360 nan 0.000 0.467 78 E N 0.068 120.346 120.200 0.129 0.000 2.047 78 E HA -0.205 4.145 4.350 -0.001 0.000 0.191 78 E C 2.000 178.652 176.600 0.086 0.000 0.987 78 E CA 1.868 58.322 56.400 0.090 0.000 0.799 78 E CB -1.537 28.204 29.700 0.069 0.000 0.752 78 E HN 0.614 nan 8.360 nan 0.000 0.449 79 T N -0.491 114.121 114.554 0.097 0.000 2.777 79 T HA -0.092 4.258 4.350 -0.001 0.000 0.266 79 T C 2.017 176.782 174.700 0.108 0.000 1.040 79 T CA 1.261 63.415 62.100 0.090 0.000 1.141 79 T CB -0.213 68.714 68.868 0.097 0.000 0.868 79 T HN 0.188 nan 8.240 nan 0.000 0.444 80 L N 1.428 122.735 121.223 0.141 0.000 2.012 80 L HA -0.004 4.336 4.340 -0.001 0.000 0.210 80 L C 2.693 179.632 176.870 0.115 0.000 1.073 80 L CA 1.861 56.793 54.840 0.154 0.000 0.748 80 L CB -1.196 40.955 42.059 0.154 0.000 0.891 80 L HN 0.394 nan 8.230 nan 0.000 0.431 81 K N 0.060 120.519 120.400 0.099 0.000 2.032 81 K HA -0.234 4.086 4.320 -0.001 0.000 0.209 81 K C 1.850 178.485 176.600 0.058 0.000 1.048 81 K CA 1.733 58.065 56.287 0.075 0.000 0.927 81 K CB -0.176 32.365 32.500 0.069 0.000 0.712 81 K HN 0.423 nan 8.250 nan 0.000 0.441 82 Q N 0.686 120.518 119.800 0.053 0.000 2.482 82 Q HA -0.075 4.265 4.340 -0.001 0.000 0.209 82 Q C 1.218 177.234 176.000 0.027 0.000 0.961 82 Q CA 1.158 56.983 55.803 0.036 0.000 0.945 82 Q CB 0.146 28.902 28.738 0.030 0.000 1.012 82 Q HN 0.296 nan 8.270 nan 0.000 0.515 83 Q N -0.104 119.717 119.800 0.035 0.000 2.319 83 Q HA 0.155 4.494 4.340 -0.001 0.000 0.209 83 Q C -0.303 175.709 176.000 0.021 0.000 0.884 83 Q CA -0.119 55.692 55.803 0.014 0.000 0.938 83 Q CB 0.516 29.257 28.738 0.005 0.000 1.098 83 Q HN 0.418 nan 8.270 nan 0.000 0.517 84 N N 0.961 119.685 118.700 0.041 0.000 2.746 84 N HA -0.124 4.616 4.740 -0.001 0.000 0.250 84 N C -0.634 174.910 175.510 0.058 0.000 1.055 84 N CA 0.767 53.843 53.050 0.043 0.000 0.699 84 N CB -1.298 37.205 38.487 0.026 0.000 0.919 84 N HN 0.186 nan 8.380 nan 0.000 0.548 85 V N -1.337 118.633 119.914 0.093 0.000 2.686 85 V HA 0.517 4.637 4.120 -0.001 0.000 0.295 85 V C 1.011 177.174 176.094 0.115 0.000 1.057 85 V CA -0.651 61.730 62.300 0.136 0.000 1.012 85 V CB 1.644 33.623 31.823 0.261 0.000 1.006 85 V HN 0.134 nan 8.190 nan 0.000 0.477 86 R N 2.450 123.019 120.500 0.114 0.000 2.500 86 R HA 0.640 4.979 4.340 -0.001 0.000 0.277 86 R C 0.980 177.330 176.300 0.083 0.000 1.026 86 R CA -0.082 56.069 56.100 0.084 0.000 1.058 86 R CB 1.170 31.511 30.300 0.069 0.000 1.078 86 R HN 1.489 nan 8.270 nan 0.000 0.509 87 G N 1.347 110.185 108.800 0.063 0.000 2.148 87 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.203 87 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.203 87 G C 0.773 175.716 174.900 0.072 0.000 0.993 87 G CA -0.312 44.822 45.100 0.057 0.000 0.661 87 G HN 0.439 nan 8.290 nan 0.000 0.518 88 M N -0.160 119.482 119.600 0.070 0.000 2.426 88 M HA -0.038 4.442 4.480 -0.001 0.000 0.261 88 M C 2.280 178.610 176.300 0.049 0.000 1.068 88 M CA 1.948 57.292 55.300 0.074 0.000 1.066 88 M CB -0.680 31.956 32.600 0.061 0.000 1.399 88 M HN 0.353 nan 8.290 nan 0.000 0.449 89 K N 0.935 121.356 120.400 0.035 0.000 2.147 89 K HA -0.116 4.203 4.320 -0.001 0.000 0.205 89 K C 1.768 178.363 176.600 -0.008 0.000 1.049 89 K CA 1.290 57.582 56.287 0.009 0.000 0.936 89 K CB -0.051 32.455 32.500 0.010 0.000 0.722 89 K HN 0.123 nan 8.250 nan 0.000 0.446 90 K N 0.630 121.053 120.400 0.039 0.000 2.074 90 K HA -0.182 4.138 4.320 -0.001 0.000 0.209 90 K C 2.105 178.594 176.600 -0.186 0.000 1.048 90 K CA 1.367 57.684 56.287 0.050 0.000 0.926 90 K CB -0.600 32.055 32.500 0.257 0.000 0.713 90 K HN 0.285 nan 8.250 nan 0.000 0.444 91 L N 1.321 122.481 121.223 -0.106 0.000 1.989 91 L HA -0.263 4.077 4.340 -0.001 0.000 0.211 91 L C 1.674 178.344 176.870 -0.332 0.000 1.071 91 L CA 1.783 56.399 54.840 -0.374 0.000 0.749 91 L CB -0.398 41.638 42.059 -0.038 0.000 0.890 91 L HN 0.158 nan 8.230 nan 0.000 0.431 92 D N -0.101 120.207 120.400 -0.154 0.000 2.106 92 D HA -0.225 4.415 4.640 -0.001 0.000 0.191 92 D C 1.932 178.149 176.300 -0.138 0.000 0.997 92 D CA 1.484 55.416 54.000 -0.112 0.000 0.834 92 D CB -0.213 40.551 40.800 -0.060 0.000 0.956 92 D HN 0.332 nan 8.370 nan 0.000 0.448 93 N N -0.389 118.229 118.700 -0.138 0.000 2.069 93 N HA -0.209 4.531 4.740 -0.001 0.000 0.191 93 N C 1.835 177.236 175.510 -0.181 0.000 1.031 93 N CA 0.816 53.790 53.050 -0.127 0.000 0.852 93 N CB -0.640 37.794 38.487 -0.088 0.000 1.018 93 N HN 0.303 nan 8.380 nan 0.000 0.423 94 Y N 2.054 122.098 120.300 -0.426 0.000 2.207 94 Y HA -0.105 4.444 4.550 -0.001 0.000 0.287 94 Y C 1.773 177.476 175.900 -0.328 0.000 1.156 94 Y CA 1.477 59.282 58.100 -0.492 0.000 1.182 94 Y CB -0.087 37.722 38.460 -1.085 0.000 0.979 94 Y HN -0.058 nan 8.280 nan 0.000 0.521 95 K N 1.214 121.466 120.400 -0.248 0.000 2.664 95 K HA -0.086 4.234 4.320 -0.001 0.000 0.193 95 K C -0.259 176.251 176.600 -0.150 0.000 1.028 95 K CA 0.765 56.963 56.287 -0.148 0.000 1.005 95 K CB -0.239 32.214 32.500 -0.079 0.000 0.815 95 K HN 0.442 nan 8.250 nan 0.000 0.496 96 K N 0.000 120.272 120.400 -0.213 0.000 2.780 96 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 96 K CA 0.000 56.190 56.287 -0.161 0.000 0.838 96 K CB 0.000 32.435 32.500 -0.108 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543