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 2ibj_1_A DATA FIRST_RESID 1 DATA SEQUENCE SEDVKYFTRA EVAKNNTKDK NWFIIHNNVY DVTAFLNEHP GGEEVLIEQA DATA SEQUENCE GKDATEHFED VGHSSDAREM MKQYKVGELV AEERSN 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.002 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 2 E N 2.154 122.357 120.200 0.005 0.000 2.349 2 E HA 0.345 4.693 4.350 -0.003 0.000 0.265 2 E C -0.549 176.049 176.600 -0.003 0.000 1.064 2 E CA -0.113 56.288 56.400 0.002 0.000 0.886 2 E CB 0.518 30.231 29.700 0.022 0.000 1.036 2 E HN 0.496 nan 8.360 nan 0.000 0.413 3 D N 1.192 121.576 120.400 -0.026 0.000 2.819 3 D HA 0.081 4.719 4.640 -0.003 0.000 0.326 3 D C -0.529 175.725 176.300 -0.077 0.000 1.408 3 D CA -0.310 53.668 54.000 -0.036 0.000 0.811 3 D CB -0.149 40.630 40.800 -0.034 0.000 1.148 3 D HN -0.007 nan 8.370 nan 0.000 0.457 4 V N 0.846 120.697 119.914 -0.106 0.000 2.637 4 V HA 0.124 4.242 4.120 -0.003 0.000 0.296 4 V C 0.625 176.528 176.094 -0.318 0.000 1.046 4 V CA -0.221 61.925 62.300 -0.257 0.000 1.066 4 V CB 1.247 32.849 31.823 -0.367 0.000 0.968 4 V HN 0.185 nan 8.190 nan 0.000 0.483 5 K N 3.841 124.017 120.400 -0.374 0.000 2.159 5 K HA 0.451 4.769 4.320 -0.003 0.000 0.266 5 K C -1.586 174.634 176.600 -0.633 0.000 0.975 5 K CA -0.545 55.501 56.287 -0.401 0.000 0.865 5 K CB 0.885 33.156 32.500 -0.381 0.000 1.087 5 K HN 0.575 nan 8.250 nan 0.000 0.446 6 Y N 3.154 123.222 120.300 -0.387 0.000 2.341 6 Y HA 0.390 4.937 4.550 -0.004 0.000 0.337 6 Y C -0.565 175.083 175.900 -0.419 0.000 1.014 6 Y CA -0.551 57.389 58.100 -0.266 0.000 1.111 6 Y CB 1.019 39.406 38.460 -0.122 0.000 1.194 6 Y HN 0.390 nan 8.280 nan 0.000 0.462 7 F N 0.325 120.371 119.950 0.161 0.000 2.556 7 F HA 0.588 5.114 4.527 -0.003 0.000 0.327 7 F C 0.419 176.294 175.800 0.125 0.000 1.059 7 F CA -1.050 57.034 58.000 0.140 0.000 0.953 7 F CB 1.928 41.026 39.000 0.164 0.000 1.227 7 F HN 0.404 nan 8.300 nan 0.000 0.478 8 T N -1.960 112.780 114.554 0.310 0.000 2.927 8 T HA 0.418 4.766 4.350 -0.003 0.000 0.281 8 T C 1.010 175.818 174.700 0.181 0.000 0.998 8 T CA -0.769 61.447 62.100 0.194 0.000 1.019 8 T CB 1.406 70.350 68.868 0.128 0.000 1.061 8 T HN 0.625 nan 8.240 nan 0.000 0.518 9 R N 0.372 120.948 120.500 0.127 0.000 2.115 9 R HA 0.022 4.360 4.340 -0.003 0.000 0.230 9 R C 2.659 179.003 176.300 0.073 0.000 1.111 9 R CA 1.128 57.289 56.100 0.102 0.000 0.976 9 R CB -0.726 29.623 30.300 0.081 0.000 0.870 9 R HN 0.813 nan 8.270 nan 0.000 0.445 10 A N 1.300 124.158 122.820 0.064 0.000 1.930 10 A HA -0.181 4.137 4.320 -0.003 0.000 0.217 10 A C 1.854 179.451 177.584 0.022 0.000 1.175 10 A CA 1.256 53.315 52.037 0.036 0.000 0.627 10 A CB -0.235 18.785 19.000 0.033 0.000 0.815 10 A HN 0.291 nan 8.150 nan 0.000 0.443 11 E N -0.369 119.866 120.200 0.059 0.000 2.077 11 E HA -0.121 4.227 4.350 -0.003 0.000 0.193 11 E C 1.968 178.518 176.600 -0.082 0.000 0.989 11 E CA 1.292 57.713 56.400 0.034 0.000 0.800 11 E CB -0.248 29.570 29.700 0.196 0.000 0.746 11 E HN 0.388 nan 8.360 nan 0.000 0.452 12 V N 1.387 121.298 119.914 -0.006 0.000 2.343 12 V HA -0.273 3.845 4.120 -0.003 0.000 0.247 12 V C 2.291 178.331 176.094 -0.091 0.000 1.051 12 V CA 1.781 64.058 62.300 -0.040 0.000 1.036 12 V CB -0.704 31.186 31.823 0.111 0.000 0.654 12 V HN 0.324 nan 8.190 nan 0.000 0.451 13 A N -0.496 122.300 122.820 -0.039 0.000 2.125 13 A HA -0.207 4.111 4.320 -0.003 0.000 0.219 13 A C 2.220 179.749 177.584 -0.092 0.000 1.156 13 A CA 1.569 53.582 52.037 -0.039 0.000 0.671 13 A CB -0.422 18.575 19.000 -0.005 0.000 0.794 13 A HN 0.585 nan 8.150 nan 0.000 0.459 14 K N -0.020 120.289 120.400 -0.152 0.000 2.288 14 K HA -0.007 4.311 4.320 -0.003 0.000 0.201 14 K C -0.268 176.175 176.600 -0.261 0.000 1.048 14 K CA 0.467 56.647 56.287 -0.180 0.000 0.956 14 K CB 0.020 32.407 32.500 -0.187 0.000 0.746 14 K HN 0.309 nan 8.250 nan 0.000 0.461 15 N N 2.568 121.032 118.700 -0.393 0.000 3.105 15 N HA 0.016 4.754 4.740 -0.003 0.000 0.256 15 N C -0.504 174.868 175.510 -0.230 0.000 1.174 15 N CA 0.069 52.809 53.050 -0.515 0.000 1.030 15 N CB 0.527 38.237 38.487 -1.296 0.000 1.305 15 N HN 0.260 nan 8.380 nan 0.000 0.509 16 N N -0.813 117.808 118.700 -0.132 0.000 2.365 16 N HA 0.008 4.746 4.740 -0.003 0.000 0.257 16 N C -0.371 175.126 175.510 -0.021 0.000 1.287 16 N CA -0.360 52.663 53.050 -0.046 0.000 0.882 16 N CB 0.173 38.638 38.487 -0.037 0.000 1.250 16 N HN 0.156 nan 8.380 nan 0.000 0.507 17 T N -3.269 111.269 114.554 -0.028 0.000 2.887 17 T HA 0.346 4.694 4.350 -0.003 0.000 0.292 17 T C 0.968 175.669 174.700 0.002 0.000 1.087 17 T CA -0.794 61.299 62.100 -0.011 0.000 1.009 17 T CB 2.173 71.029 68.868 -0.021 0.000 1.203 17 T HN 0.103 nan 8.240 nan 0.000 0.518 18 K N 0.507 120.911 120.400 0.007 0.000 2.281 18 K HA -0.157 4.161 4.320 -0.003 0.000 0.203 18 K C 1.150 177.756 176.600 0.011 0.000 1.046 18 K CA 1.919 58.212 56.287 0.011 0.000 0.938 18 K CB -0.450 32.055 32.500 0.007 0.000 0.737 18 K HN 0.739 nan 8.250 nan 0.000 0.458 19 D N 1.824 122.227 120.400 0.006 0.000 2.349 19 D HA -0.101 4.537 4.640 -0.003 0.000 0.224 19 D C 0.018 176.332 176.300 0.023 0.000 1.029 19 D CA 0.320 54.327 54.000 0.012 0.000 0.879 19 D CB 0.120 40.923 40.800 0.004 0.000 0.906 19 D HN 0.569 nan 8.370 nan 0.000 0.528 20 K N 0.037 120.448 120.400 0.019 0.000 3.306 20 K HA 0.245 4.563 4.320 -0.003 0.000 0.169 20 K C -1.196 175.448 176.600 0.073 0.000 1.110 20 K CA -0.566 55.741 56.287 0.033 0.000 0.783 20 K CB -0.919 31.525 32.500 -0.094 0.000 0.958 20 K HN -0.230 nan 8.250 nan 0.000 0.581 21 N N 1.614 120.400 118.700 0.143 0.000 2.719 21 N HA 0.173 4.911 4.740 -0.003 0.000 0.243 21 N C -1.239 174.325 175.510 0.090 0.000 1.104 21 N CA -0.505 52.593 53.050 0.081 0.000 0.981 21 N CB 0.413 38.902 38.487 0.004 0.000 1.290 21 N HN 0.282 nan 8.380 nan 0.000 0.513 22 W N 3.451 124.621 121.300 -0.217 0.000 2.509 22 W HA 0.513 5.175 4.660 0.004 0.000 0.351 22 W C -0.305 176.123 176.519 -0.152 0.000 1.107 22 W CA -0.754 56.417 57.345 -0.291 0.000 1.264 22 W CB 0.352 29.679 29.460 -0.222 0.000 1.312 22 W HN 0.174 nan 8.180 nan 0.000 0.608 23 F N -0.666 119.404 119.950 0.200 0.000 2.741 23 F HA 0.695 5.218 4.527 -0.006 0.000 0.313 23 F C -1.447 174.427 175.800 0.124 0.000 1.153 23 F CA -2.547 55.532 58.000 0.131 0.000 0.931 23 F CB 0.195 39.243 39.000 0.080 0.000 1.335 23 F HN 0.100 nan 8.300 nan 0.000 0.460 24 I N 2.459 123.268 120.570 0.399 0.000 2.412 24 I HA 0.579 4.747 4.170 -0.003 0.000 0.296 24 I C -0.764 175.456 176.117 0.173 0.000 0.987 24 I CA -0.536 60.916 61.300 0.254 0.000 1.180 24 I CB 1.707 39.794 38.000 0.145 0.000 1.340 24 I HN 0.480 nan 8.210 nan 0.000 0.455 25 I N 5.485 126.172 120.570 0.195 0.000 2.512 25 I HA 0.295 4.463 4.170 -0.003 0.000 0.287 25 I C -0.464 175.682 176.117 0.048 0.000 1.069 25 I CA -0.629 60.641 61.300 -0.049 0.000 1.056 25 I CB 1.189 38.992 38.000 -0.328 0.000 1.229 25 I HN 0.634 nan 8.210 nan 0.000 0.429 26 H N 6.136 125.235 119.070 0.049 0.000 2.713 26 H HA -0.181 4.374 4.556 -0.002 0.000 0.311 26 H C 0.520 175.883 175.328 0.057 0.000 1.175 26 H CA 0.866 56.946 56.048 0.054 0.000 1.143 26 H CB -1.150 28.642 29.762 0.050 0.000 1.434 26 H HN 0.900 nan 8.280 nan 0.000 0.418 27 N N -1.668 117.108 118.700 0.127 0.000 2.900 27 N HA -0.194 4.544 4.740 -0.003 0.000 0.240 27 N C -0.235 175.312 175.510 0.061 0.000 0.953 27 N CA 1.196 54.307 53.050 0.102 0.000 0.950 27 N CB -0.893 37.659 38.487 0.109 0.000 1.102 27 N HN 0.543 nan 8.380 nan 0.000 0.593 28 N N 0.843 119.563 118.700 0.034 0.000 2.487 28 N HA 0.395 5.133 4.740 -0.003 0.000 0.292 28 N C -0.034 175.314 175.510 -0.270 0.000 1.108 28 N CA -0.251 52.702 53.050 -0.161 0.000 0.956 28 N CB 1.959 40.305 38.487 -0.235 0.000 1.176 28 N HN -0.149 nan 8.380 nan 0.000 0.484 29 V N 2.619 122.289 119.914 -0.407 0.000 2.398 29 V HA 0.357 4.475 4.120 -0.003 0.000 0.286 29 V C -0.881 174.769 176.094 -0.740 0.000 1.026 29 V CA -0.532 61.546 62.300 -0.371 0.000 0.868 29 V CB 0.091 31.763 31.823 -0.252 0.000 0.982 29 V HN 0.492 nan 8.190 nan 0.000 0.443 30 Y N 1.820 121.947 120.300 -0.288 0.000 2.429 30 Y HA 0.550 5.097 4.550 -0.005 0.000 0.342 30 Y C -0.058 175.412 175.900 -0.717 0.000 1.004 30 Y CA -1.073 56.774 58.100 -0.423 0.000 1.075 30 Y CB 1.756 40.046 38.460 -0.283 0.000 1.214 30 Y HN 0.602 nan 8.280 nan 0.000 0.455 31 D N 2.011 122.040 120.400 -0.618 0.000 2.441 31 D HA 0.247 4.885 4.640 -0.003 0.000 0.231 31 D C -0.097 176.002 176.300 -0.335 0.000 1.073 31 D CA -0.478 53.098 54.000 -0.707 0.000 0.850 31 D CB 1.328 41.608 40.800 -0.867 0.000 1.062 31 D HN 0.382 nan 8.370 nan 0.000 0.524 32 V N 1.702 121.367 119.914 -0.414 0.000 3.249 32 V HA 0.182 4.300 4.120 -0.003 0.000 0.338 32 V C 1.422 177.406 176.094 -0.184 0.000 1.363 32 V CA -0.062 61.997 62.300 -0.403 0.000 1.205 32 V CB -0.377 31.157 31.823 -0.483 0.000 1.164 32 V HN 0.398 nan 8.190 nan 0.000 0.458 33 T N 1.714 116.221 114.554 -0.078 0.000 2.759 33 T HA -0.101 4.247 4.350 -0.003 0.000 0.269 33 T C 1.827 176.534 174.700 0.012 0.000 1.042 33 T CA 2.274 64.372 62.100 -0.003 0.000 1.140 33 T CB -0.170 68.730 68.868 0.053 0.000 0.864 33 T HN 0.813 nan 8.240 nan 0.000 0.455 34 A N -0.437 122.409 122.820 0.045 0.000 2.251 34 A HA 0.349 4.667 4.320 -0.003 0.000 0.209 34 A C 1.482 179.143 177.584 0.128 0.000 1.187 34 A CA -0.037 52.059 52.037 0.099 0.000 0.823 34 A CB -0.519 18.578 19.000 0.160 0.000 0.846 34 A HN 0.482 nan 8.150 nan 0.000 0.486 35 F N -0.157 119.668 119.950 -0.208 0.000 2.731 35 F HA 0.271 4.796 4.527 -0.005 0.000 0.298 35 F C 1.382 177.103 175.800 -0.130 0.000 1.106 35 F CA -0.183 57.650 58.000 -0.278 0.000 1.329 35 F CB -0.096 38.389 39.000 -0.859 0.000 1.100 35 F HN 0.112 nan 8.300 nan 0.000 0.592 36 L N 0.336 121.465 121.223 -0.156 0.000 2.051 36 L HA -0.298 4.040 4.340 -0.003 0.000 0.214 36 L C 1.541 178.291 176.870 -0.201 0.000 1.076 36 L CA 1.567 56.303 54.840 -0.173 0.000 0.758 36 L CB -0.765 41.252 42.059 -0.068 0.000 0.890 36 L HN 0.135 nan 8.230 nan 0.000 0.433 37 N N -0.744 117.864 118.700 -0.153 0.000 2.336 37 N HA -0.046 4.692 4.740 -0.003 0.000 0.189 37 N C 1.291 176.711 175.510 -0.150 0.000 1.113 37 N CA 0.417 53.395 53.050 -0.120 0.000 0.858 37 N CB 0.332 38.785 38.487 -0.057 0.000 0.970 37 N HN 0.352 nan 8.380 nan 0.000 0.471 38 E N -0.577 119.460 120.200 -0.272 0.000 2.460 38 E HA -0.001 4.347 4.350 -0.003 0.000 0.200 38 E C 0.272 176.624 176.600 -0.414 0.000 1.011 38 E CA -0.033 56.227 56.400 -0.233 0.000 0.912 38 E CB 0.186 29.861 29.700 -0.042 0.000 0.953 38 E HN 0.459 nan 8.360 nan 0.000 0.494 39 H N 2.183 120.721 119.070 -0.886 0.000 2.848 39 H HA 0.038 4.592 4.556 -0.003 0.000 0.317 39 H C -1.659 173.540 175.328 -0.215 0.000 1.046 39 H CA -1.513 54.101 56.048 -0.723 0.000 1.470 39 H CB 1.476 30.826 29.762 -0.685 0.000 1.483 39 H HN -0.200 nan 8.280 nan 0.000 0.548 40 P HA -0.046 nan 4.420 nan 0.000 0.222 40 P C 1.138 178.193 177.300 -0.409 0.000 1.147 40 P CA 1.169 64.097 63.100 -0.287 0.000 0.790 40 P CB 0.184 31.796 31.700 -0.146 0.000 0.780 41 G N -1.393 106.877 108.800 -0.883 0.000 3.233 41 G HA2 0.411 4.369 3.960 -0.003 0.000 0.227 41 G HA3 0.411 4.369 3.960 -0.003 0.000 0.227 41 G C 0.566 175.345 174.900 -0.201 0.000 1.175 41 G CA 0.257 45.048 45.100 -0.516 0.000 0.781 41 G HN 0.520 nan 8.290 nan 0.000 0.542 42 G N 0.470 109.168 108.800 -0.169 0.000 2.730 42 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.686 42 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.686 42 G C 0.581 175.560 174.900 0.132 0.000 1.343 42 G CA 0.158 45.256 45.100 -0.004 0.000 0.826 42 G HN 0.534 nan 8.290 nan 0.000 0.582 43 E N -0.180 120.044 120.200 0.041 0.000 2.170 43 E HA 0.004 4.352 4.350 -0.003 0.000 0.191 43 E C 1.762 178.391 176.600 0.048 0.000 0.981 43 E CA 1.441 57.861 56.400 0.033 0.000 0.830 43 E CB -0.042 29.652 29.700 -0.011 0.000 0.775 43 E HN 0.563 nan 8.360 nan 0.000 0.470 44 E N 1.333 121.556 120.200 0.039 0.000 2.085 44 E HA -0.188 4.160 4.350 -0.003 0.000 0.194 44 E C 2.352 178.975 176.600 0.038 0.000 0.994 44 E CA 1.931 58.348 56.400 0.029 0.000 0.801 44 E CB -0.327 29.381 29.700 0.014 0.000 0.743 44 E HN 0.411 nan 8.360 nan 0.000 0.453 45 V N -0.996 118.955 119.914 0.062 0.000 2.594 45 V HA -0.167 3.951 4.120 -0.003 0.000 0.253 45 V C 1.898 178.023 176.094 0.052 0.000 1.069 45 V CA 1.393 63.722 62.300 0.049 0.000 1.082 45 V CB -0.632 31.247 31.823 0.093 0.000 0.680 45 V HN 0.176 nan 8.190 nan 0.000 0.469 46 L N -0.597 120.683 121.223 0.095 0.000 2.127 46 L HA 0.105 4.443 4.340 -0.003 0.000 0.203 46 L C 2.630 179.608 176.870 0.180 0.000 1.080 46 L CA 1.299 56.245 54.840 0.176 0.000 0.768 46 L CB -0.420 41.727 42.059 0.148 0.000 0.924 46 L HN 0.219 nan 8.230 nan 0.000 0.444 47 I N 0.157 120.783 120.570 0.093 0.000 2.286 47 I HA -0.252 3.916 4.170 -0.003 0.000 0.248 47 I C 2.337 178.491 176.117 0.062 0.000 1.115 47 I CA 1.272 62.614 61.300 0.070 0.000 1.392 47 I CB -0.243 37.779 38.000 0.037 0.000 1.065 47 I HN 0.288 nan 8.210 nan 0.000 0.418 48 E N 0.393 120.614 120.200 0.034 0.000 2.209 48 E HA -0.225 4.122 4.350 -0.003 0.000 0.196 48 E C 1.624 178.227 176.600 0.005 0.000 0.993 48 E CA 0.817 57.216 56.400 -0.002 0.000 0.819 48 E CB 0.041 29.710 29.700 -0.051 0.000 0.745 48 E HN 0.456 nan 8.360 nan 0.000 0.477 49 Q N -0.472 119.357 119.800 0.048 0.000 2.320 49 Q HA 0.199 4.537 4.340 -0.003 0.000 0.201 49 Q C -0.051 176.090 176.000 0.235 0.000 0.910 49 Q CA 0.005 55.860 55.803 0.086 0.000 0.946 49 Q CB 0.603 29.322 28.738 -0.031 0.000 1.062 49 Q HN 0.096 nan 8.270 nan 0.000 0.503 50 A N 0.283 123.223 122.820 0.200 0.000 2.524 50 A HA 0.410 4.728 4.320 -0.003 0.000 0.250 50 A C 1.309 178.968 177.584 0.125 0.000 1.078 50 A CA 0.930 53.073 52.037 0.176 0.000 0.761 50 A CB -0.267 18.788 19.000 0.092 0.000 1.012 50 A HN 0.517 nan 8.150 nan 0.000 0.500 51 G N 1.963 110.848 108.800 0.141 0.000 2.179 51 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.260 51 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.260 51 G C 0.276 175.245 174.900 0.115 0.000 0.977 51 G CA 0.877 46.028 45.100 0.085 0.000 0.641 51 G HN 0.859 nan 8.290 nan 0.000 0.533 52 K N -0.115 120.382 120.400 0.162 0.000 2.280 52 K HA 0.487 4.805 4.320 -0.003 0.000 0.234 52 K C -1.106 175.581 176.600 0.145 0.000 1.028 52 K CA -0.916 55.447 56.287 0.127 0.000 0.882 52 K CB 1.163 33.724 32.500 0.102 0.000 1.194 52 K HN 0.037 nan 8.250 nan 0.000 0.458 53 D N 0.891 121.349 120.400 0.096 0.000 2.347 53 D HA 0.183 4.821 4.640 -0.003 0.000 0.235 53 D C -0.290 176.030 176.300 0.033 0.000 1.149 53 D CA -0.095 53.946 54.000 0.067 0.000 0.850 53 D CB 1.308 42.138 40.800 0.049 0.000 1.061 53 D HN 0.591 nan 8.370 nan 0.000 0.487 54 A N 3.257 126.053 122.820 -0.040 0.000 2.379 54 A HA 0.074 4.392 4.320 -0.003 0.000 0.236 54 A C 1.841 179.370 177.584 -0.090 0.000 1.272 54 A CA -0.053 51.928 52.037 -0.092 0.000 0.886 54 A CB -0.005 18.704 19.000 -0.484 0.000 0.962 54 A HN 0.572 nan 8.150 nan 0.000 0.504 55 T N 0.065 114.545 114.554 -0.124 0.000 2.635 55 T HA -0.229 4.119 4.350 -0.003 0.000 0.267 55 T C 1.805 176.438 174.700 -0.112 0.000 1.040 55 T CA 1.896 63.874 62.100 -0.204 0.000 1.156 55 T CB -0.160 68.536 68.868 -0.287 0.000 0.863 55 T HN 0.738 nan 8.240 nan 0.000 0.430 56 E N -0.076 120.038 120.200 -0.143 0.000 2.077 56 E HA -0.208 4.140 4.350 -0.003 0.000 0.193 56 E C 2.142 178.622 176.600 -0.200 0.000 0.989 56 E CA 0.990 57.281 56.400 -0.183 0.000 0.800 56 E CB -0.049 29.485 29.700 -0.277 0.000 0.746 56 E HN 0.617 nan 8.360 nan 0.000 0.452 57 H N -0.730 118.340 119.070 0.000 0.000 2.387 57 H HA -0.135 4.419 4.556 -0.003 0.000 0.299 57 H C 2.000 177.360 175.328 0.054 0.000 1.090 57 H CA 1.363 57.416 56.048 0.009 0.000 1.332 57 H CB -0.459 29.292 29.762 -0.018 0.000 1.386 57 H HN 0.284 nan 8.280 nan 0.000 0.516 58 F N 2.362 122.319 119.950 0.012 0.000 2.113 58 F HA -0.137 4.387 4.527 -0.004 0.000 0.297 58 F C 2.309 178.189 175.800 0.134 0.000 1.103 58 F CA 1.160 59.186 58.000 0.042 0.000 1.248 58 F CB 0.122 39.035 39.000 -0.145 0.000 0.999 58 F HN -0.080 nan 8.300 nan 0.000 0.475 59 E N 0.465 120.734 120.200 0.116 0.000 2.106 59 E HA -0.188 4.160 4.350 -0.003 0.000 0.192 59 E C 1.887 178.473 176.600 -0.023 0.000 0.984 59 E CA 1.312 57.746 56.400 0.058 0.000 0.806 59 E CB -0.612 29.168 29.700 0.133 0.000 0.750 59 E HN 0.476 nan 8.360 nan 0.000 0.458 60 D N 0.190 120.577 120.400 -0.022 0.000 2.182 60 D HA -0.114 4.524 4.640 -0.003 0.000 0.201 60 D C 1.973 178.232 176.300 -0.068 0.000 0.986 60 D CA 0.573 54.553 54.000 -0.034 0.000 0.847 60 D CB -0.040 40.750 40.800 -0.017 0.000 0.942 60 D HN 0.032 nan 8.370 nan 0.000 0.467 61 V N 0.000 119.847 119.914 -0.112 0.000 2.548 61 V HA -0.000 4.118 4.120 -0.003 0.000 0.249 61 V C 1.416 177.351 176.094 -0.266 0.000 1.055 61 V CA 1.039 63.208 62.300 -0.219 0.000 1.065 61 V CB -0.798 30.811 31.823 -0.357 0.000 0.681 61 V HN 0.406 nan 8.190 nan 0.000 0.462 62 G N 0.524 109.190 108.800 -0.223 0.000 2.385 62 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.294 62 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.294 62 G C -0.213 174.568 174.900 -0.197 0.000 1.070 62 G CA 0.101 45.105 45.100 -0.160 0.000 1.172 62 G HN 0.631 nan 8.290 nan 0.000 0.516 63 H N 0.506 119.390 119.070 -0.312 0.000 2.852 63 H HA 0.434 4.988 4.556 -0.004 0.000 0.362 63 H C 1.557 176.845 175.328 -0.067 0.000 1.122 63 H CA 1.034 56.955 56.048 -0.212 0.000 1.419 63 H CB 0.783 30.335 29.762 -0.350 0.000 1.401 63 H HN 0.657 nan 8.280 nan 0.000 0.609 64 S N 0.464 116.227 115.700 0.105 0.000 2.634 64 S HA 0.026 4.494 4.470 -0.003 0.000 0.261 64 S C 1.652 176.317 174.600 0.108 0.000 1.271 64 S CA -0.196 58.051 58.200 0.079 0.000 0.985 64 S CB 1.030 64.268 63.200 0.064 0.000 0.968 64 S HN 0.765 nan 8.310 nan 0.000 0.568 65 S N 0.256 116.002 115.700 0.077 0.000 2.382 65 S HA -0.157 4.311 4.470 -0.003 0.000 0.228 65 S C 1.113 175.762 174.600 0.082 0.000 1.027 65 S CA 1.321 59.566 58.200 0.075 0.000 0.991 65 S CB -0.955 62.275 63.200 0.051 0.000 0.823 65 S HN 0.745 nan 8.310 nan 0.000 0.469 66 D N 2.362 122.811 120.400 0.081 0.000 2.144 66 D HA 0.104 4.741 4.640 -0.003 0.000 0.200 66 D C 2.270 178.638 176.300 0.114 0.000 0.978 66 D CA 1.365 55.415 54.000 0.084 0.000 0.833 66 D CB -0.660 40.187 40.800 0.078 0.000 0.961 66 D HN 0.564 nan 8.370 nan 0.000 0.470 67 A N 0.820 123.735 122.820 0.158 0.000 1.898 67 A HA -0.165 4.153 4.320 -0.003 0.000 0.216 67 A C 2.191 179.874 177.584 0.166 0.000 1.181 67 A CA 1.336 53.503 52.037 0.216 0.000 0.620 67 A CB -0.448 18.764 19.000 0.354 0.000 0.819 67 A HN 0.095 nan 8.150 nan 0.000 0.442 68 R N -0.555 120.049 120.500 0.174 0.000 2.081 68 R HA -0.189 4.148 4.340 -0.003 0.000 0.235 68 R C 2.127 178.470 176.300 0.072 0.000 1.131 68 R CA 1.845 58.036 56.100 0.151 0.000 0.960 68 R CB -0.169 30.227 30.300 0.160 0.000 0.856 68 R HN 0.547 nan 8.270 nan 0.000 0.436 69 E N 0.440 120.677 120.200 0.062 0.000 2.107 69 E HA -0.172 4.176 4.350 -0.003 0.000 0.191 69 E C 1.920 178.521 176.600 0.002 0.000 0.982 69 E CA 1.252 57.670 56.400 0.029 0.000 0.809 69 E CB -0.143 29.574 29.700 0.029 0.000 0.756 69 E HN 0.289 nan 8.360 nan 0.000 0.459 70 M N -0.442 119.167 119.600 0.015 0.000 2.202 70 M HA -0.189 4.289 4.480 -0.003 0.000 0.262 70 M C 1.769 178.024 176.300 -0.075 0.000 1.063 70 M CA 1.466 56.758 55.300 -0.014 0.000 1.097 70 M CB -0.037 32.598 32.600 0.058 0.000 1.382 70 M HN 0.218 nan 8.290 nan 0.000 0.413 71 M N -0.268 119.292 119.600 -0.066 0.000 2.213 71 M HA -0.210 4.268 4.480 -0.003 0.000 0.263 71 M C 1.773 178.088 176.300 0.026 0.000 1.062 71 M CA 1.576 56.814 55.300 -0.103 0.000 1.105 71 M CB -0.424 32.002 32.600 -0.290 0.000 1.385 71 M HN 0.158 nan 8.290 nan 0.000 0.417 72 K N 0.865 121.265 120.400 -0.000 0.000 2.152 72 K HA -0.224 4.094 4.320 -0.003 0.000 0.206 72 K C 2.031 178.570 176.600 -0.101 0.000 1.048 72 K CA 1.701 57.993 56.287 0.007 0.000 0.933 72 K CB -0.363 32.123 32.500 -0.023 0.000 0.721 72 K HN 0.582 nan 8.250 nan 0.000 0.447 73 Q N -0.306 119.335 119.800 -0.266 0.000 2.364 73 Q HA -0.155 4.183 4.340 -0.003 0.000 0.207 73 Q C 0.792 176.485 176.000 -0.511 0.000 0.970 73 Q CA 1.360 56.908 55.803 -0.426 0.000 0.888 73 Q CB -0.144 28.242 28.738 -0.586 0.000 0.951 73 Q HN 0.392 nan 8.270 nan 0.000 0.469 74 Y N 0.966 121.216 120.300 -0.083 0.000 2.457 74 Y HA 0.272 4.821 4.550 -0.002 0.000 0.263 74 Y C 0.413 176.253 175.900 -0.100 0.000 1.164 74 Y CA -0.498 57.541 58.100 -0.101 0.000 1.274 74 Y CB 0.326 38.696 38.460 -0.151 0.000 1.097 74 Y HN -0.011 nan 8.280 nan 0.000 0.523 75 K N 1.395 121.779 120.400 -0.025 0.000 2.412 75 K HA 0.195 4.513 4.320 -0.003 0.000 0.281 75 K C 0.939 177.341 176.600 -0.330 0.000 1.027 75 K CA 0.216 56.290 56.287 -0.354 0.000 0.989 75 K CB 0.842 33.138 32.500 -0.340 0.000 0.935 75 K HN 0.139 nan 8.250 nan 0.000 0.475 76 V N 0.487 120.137 119.914 -0.441 0.000 3.604 76 V HA 0.474 4.592 4.120 -0.003 0.000 0.277 76 V C 0.569 176.600 176.094 -0.105 0.000 1.399 76 V CA 0.566 62.670 62.300 -0.327 0.000 1.034 76 V CB 0.029 31.505 31.823 -0.579 0.000 0.824 76 V HN 0.895 nan 8.190 nan 0.000 0.439 77 G N -0.257 108.451 108.800 -0.153 0.000 2.335 77 G HA2 0.504 4.462 3.960 -0.003 0.000 0.291 77 G HA3 0.504 4.462 3.960 -0.003 0.000 0.291 77 G C -1.907 172.917 174.900 -0.128 0.000 1.261 77 G CA -0.423 44.650 45.100 -0.045 0.000 0.871 77 G HN 0.276 nan 8.290 nan 0.000 0.491 78 E N -0.852 119.277 120.200 -0.119 0.000 2.393 78 E HA 0.523 4.871 4.350 -0.003 0.000 0.273 78 E C -0.694 175.982 176.600 0.126 0.000 0.918 78 E CA -0.862 55.494 56.400 -0.072 0.000 0.773 78 E CB 2.766 32.357 29.700 -0.182 0.000 1.275 78 E HN 0.374 nan 8.360 nan 0.000 0.451 79 L N 1.935 123.261 121.223 0.173 0.000 2.439 79 L HA 0.159 4.497 4.340 -0.003 0.000 0.269 79 L C 0.391 177.432 176.870 0.285 0.000 1.179 79 L CA -0.668 54.309 54.840 0.227 0.000 0.828 79 L CB 0.575 42.731 42.059 0.160 0.000 1.106 79 L HN 0.413 nan 8.230 nan 0.000 0.467 80 V N 0.884 120.939 119.914 0.236 0.000 2.788 80 V HA 0.008 4.126 4.120 -0.003 0.000 0.307 80 V C 1.231 177.373 176.094 0.080 0.000 1.069 80 V CA 0.326 62.702 62.300 0.126 0.000 1.173 80 V CB 0.469 32.333 31.823 0.067 0.000 0.925 80 V HN 0.977 nan 8.190 nan 0.000 0.492 81 A N 2.893 125.720 122.820 0.012 0.000 1.972 81 A HA -0.137 4.181 4.320 -0.003 0.000 0.219 81 A C 2.011 179.609 177.584 0.023 0.000 1.169 81 A CA 1.533 53.583 52.037 0.021 0.000 0.635 81 A CB -0.653 18.337 19.000 -0.016 0.000 0.810 81 A HN 1.165 nan 8.150 nan 0.000 0.446 82 E N -0.047 120.159 120.200 0.011 0.000 2.338 82 E HA -0.170 4.178 4.350 -0.003 0.000 0.197 82 E C 1.082 177.700 176.600 0.030 0.000 1.007 82 E CA 1.306 57.715 56.400 0.015 0.000 0.849 82 E CB -0.225 29.479 29.700 0.006 0.000 0.774 82 E HN 0.746 nan 8.360 nan 0.000 0.506 83 E N 0.541 120.769 120.200 0.045 0.000 2.498 83 E HA 0.136 4.484 4.350 -0.003 0.000 0.203 83 E C -0.043 176.594 176.600 0.062 0.000 1.013 83 E CA -0.416 56.017 56.400 0.055 0.000 0.927 83 E CB 0.456 30.197 29.700 0.069 0.000 1.012 83 E HN 0.136 nan 8.360 nan 0.000 0.482 84 R N 1.188 121.726 120.500 0.063 0.000 2.679 84 R HA 0.142 4.480 4.340 -0.003 0.000 0.268 84 R C -0.121 176.215 176.300 0.061 0.000 1.044 84 R CA 0.156 56.298 56.100 0.070 0.000 1.105 84 R CB 0.585 30.927 30.300 0.070 0.000 0.989 84 R HN -0.092 nan 8.270 nan 0.000 0.447 85 S N 2.627 118.367 115.700 0.066 0.000 2.422 85 S HA 0.145 4.613 4.470 -0.003 0.000 0.283 85 S C 0.005 174.644 174.600 0.064 0.000 1.163 85 S CA -0.609 57.627 58.200 0.060 0.000 1.054 85 S CB 0.256 63.492 63.200 0.061 0.000 0.967 85 S HN 0.428 nan 8.310 nan 0.000 0.499 86 N N 0.000 118.731 118.700 0.052 0.000 1.763 86 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 86 N CA 0.000 53.080 53.050 0.049 0.000 0.885 86 N CB 0.000 38.510 38.487 0.038 0.000 1.341 86 N HN 0.000 nan 8.380 nan 0.000 0.667