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 2deh_1_B DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEET 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 2 G C 0.000 174.875 174.900 -0.041 0.000 0.946 2 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 3 K N -0.468 119.900 120.400 -0.055 0.000 2.380 3 K HA 0.497 4.818 4.320 0.001 0.000 0.267 3 K C -0.670 175.827 176.600 -0.171 0.000 0.990 3 K CA -0.004 56.188 56.287 -0.159 0.000 0.946 3 K CB 1.412 33.782 32.500 -0.218 0.000 0.937 3 K HN 0.220 nan 8.250 nan 0.000 0.491 4 V N 2.445 122.176 119.914 -0.304 0.000 2.789 4 V HA 0.364 4.485 4.120 0.001 0.000 0.311 4 V C -1.229 174.628 176.094 -0.396 0.000 1.073 4 V CA -0.909 61.274 62.300 -0.194 0.000 0.921 4 V CB 1.189 32.952 31.823 -0.100 0.000 1.009 4 V HN 0.591 nan 8.190 nan 0.000 0.426 5 Y N 2.001 122.286 120.300 -0.023 0.000 2.598 5 Y HA 0.709 5.261 4.550 0.003 0.000 0.340 5 Y C 0.058 175.841 175.900 -0.196 0.000 1.038 5 Y CA -0.852 57.208 58.100 -0.066 0.000 1.100 5 Y CB 2.029 40.577 38.460 0.146 0.000 1.281 5 Y HN 0.509 nan 8.280 nan 0.000 0.488 6 K N 1.446 121.621 120.400 -0.376 0.000 2.426 6 K HA 0.586 4.907 4.320 0.001 0.000 0.251 6 K C -1.747 174.473 176.600 -0.633 0.000 0.941 6 K CA -0.863 55.130 56.287 -0.491 0.000 0.808 6 K CB 1.561 33.714 32.500 -0.579 0.000 1.265 6 K HN 0.660 nan 8.250 nan 0.000 0.432 7 K N 2.058 122.305 120.400 -0.255 0.000 2.324 7 K HA 0.426 4.747 4.320 0.001 0.000 0.253 7 K C -1.122 175.488 176.600 0.016 0.000 0.932 7 K CA -1.004 55.194 56.287 -0.148 0.000 0.799 7 K CB 2.157 34.616 32.500 -0.067 0.000 1.154 7 K HN 0.443 nan 8.250 nan 0.000 0.425 8 V N -1.212 118.766 119.914 0.107 0.000 2.823 8 V HA 0.498 4.619 4.120 0.001 0.000 0.312 8 V C -0.695 175.433 176.094 0.057 0.000 1.072 8 V CA -0.911 61.460 62.300 0.119 0.000 0.937 8 V CB 1.810 33.744 31.823 0.185 0.000 1.013 8 V HN 0.824 nan 8.190 nan 0.000 0.430 9 E N 2.790 123.015 120.200 0.042 0.000 2.134 9 E HA 0.693 5.044 4.350 0.001 0.000 0.278 9 E C -1.320 175.291 176.600 0.019 0.000 0.959 9 E CA -0.551 55.866 56.400 0.029 0.000 0.783 9 E CB 1.357 31.075 29.700 0.029 0.000 1.095 9 E HN 0.763 nan 8.360 nan 0.000 0.399 10 L N 2.910 124.139 121.223 0.011 0.000 2.309 10 L HA 0.618 4.959 4.340 0.001 0.000 0.261 10 L C -0.925 175.944 176.870 -0.001 0.000 1.021 10 L CA -1.321 53.518 54.840 -0.002 0.000 0.823 10 L CB 2.163 44.211 42.059 -0.018 0.000 1.366 10 L HN 0.270 nan 8.230 nan 0.000 0.423 11 V N 0.697 120.608 119.914 -0.005 0.000 2.380 11 V HA 0.507 4.628 4.120 0.001 0.000 0.286 11 V C 0.330 176.418 176.094 -0.009 0.000 1.015 11 V CA -0.527 61.773 62.300 -0.001 0.000 0.834 11 V CB 1.345 33.172 31.823 0.006 0.000 1.009 11 V HN 0.855 nan 8.190 nan 0.000 0.428 12 G N 2.910 111.700 108.800 -0.017 0.000 2.356 12 G HA2 0.627 4.588 3.960 0.001 0.000 0.298 12 G HA3 0.627 4.588 3.960 0.001 0.000 0.298 12 G C 0.012 174.912 174.900 0.000 0.000 1.145 12 G CA -0.056 45.030 45.100 -0.023 0.000 0.850 12 G HN 0.736 nan 8.290 nan 0.000 0.487 13 T N -1.711 112.846 114.554 0.006 0.000 2.924 13 T HA 0.786 5.137 4.350 0.001 0.000 0.291 13 T C -0.396 174.326 174.700 0.036 0.000 1.045 13 T CA -0.848 61.270 62.100 0.029 0.000 1.015 13 T CB 2.142 71.021 68.868 0.018 0.000 1.103 13 T HN 1.124 nan 8.240 nan 0.000 0.496 14 S N -0.251 115.495 115.700 0.076 0.000 2.580 14 S HA 0.276 4.747 4.470 0.001 0.000 0.281 14 S C -0.173 174.515 174.600 0.146 0.000 1.129 14 S CA -0.643 57.608 58.200 0.085 0.000 0.862 14 S CB 1.545 64.786 63.200 0.069 0.000 1.090 14 S HN 0.826 nan 8.310 nan 0.000 0.451 15 E N 1.619 121.878 120.200 0.099 0.000 2.478 15 E HA 0.044 4.395 4.350 0.001 0.000 0.194 15 E C 0.956 177.664 176.600 0.181 0.000 1.045 15 E CA 0.322 56.777 56.400 0.092 0.000 0.868 15 E CB 0.280 29.999 29.700 0.032 0.000 0.885 15 E HN 0.668 nan 8.360 nan 0.000 0.505 16 E N 0.376 120.680 120.200 0.173 0.000 2.075 16 E HA 0.107 4.458 4.350 0.001 0.000 0.190 16 E C 0.946 177.614 176.600 0.113 0.000 0.969 16 E CA 0.577 57.056 56.400 0.131 0.000 0.815 16 E CB 0.475 30.205 29.700 0.051 0.000 0.776 16 E HN 0.146 nan 8.360 nan 0.000 0.457 17 G N -1.005 107.798 108.800 0.005 0.000 2.320 17 G HA2 0.146 4.107 3.960 0.001 0.000 0.296 17 G HA3 0.146 4.107 3.960 0.001 0.000 0.296 17 G C -0.020 174.628 174.900 -0.420 0.000 1.306 17 G CA -0.827 44.004 45.100 -0.449 0.000 0.836 17 G HN 0.002 nan 8.290 nan 0.000 0.517 18 L N -0.222 120.692 121.223 -0.514 0.000 1.994 18 L HA -0.044 4.297 4.340 0.001 0.000 0.208 18 L C 2.818 179.599 176.870 -0.148 0.000 1.071 18 L CA 1.868 56.545 54.840 -0.272 0.000 0.745 18 L CB -0.453 41.473 42.059 -0.221 0.000 0.892 18 L HN 0.638 nan 8.230 nan 0.000 0.431 19 E N 0.494 120.615 120.200 -0.131 0.000 2.118 19 E HA -0.215 4.136 4.350 0.001 0.000 0.195 19 E C 2.241 178.785 176.600 -0.093 0.000 0.992 19 E CA 1.449 57.793 56.400 -0.093 0.000 0.804 19 E CB -0.346 29.313 29.700 -0.067 0.000 0.741 19 E HN 0.478 nan 8.360 nan 0.000 0.458 20 A N 0.962 123.733 122.820 -0.082 0.000 1.902 20 A HA -0.079 4.242 4.320 0.001 0.000 0.217 20 A C 2.380 179.933 177.584 -0.053 0.000 1.181 20 A CA 1.794 53.798 52.037 -0.055 0.000 0.623 20 A CB -0.892 18.091 19.000 -0.028 0.000 0.818 20 A HN 0.297 nan 8.150 nan 0.000 0.443 21 A N 0.092 122.886 122.820 -0.044 0.000 1.883 21 A HA -0.127 4.194 4.320 0.001 0.000 0.217 21 A C 2.137 179.677 177.584 -0.074 0.000 1.186 21 A CA 1.616 53.637 52.037 -0.027 0.000 0.624 21 A CB -0.672 18.335 19.000 0.012 0.000 0.822 21 A HN 0.505 nan 8.150 nan 0.000 0.444 22 I N -0.508 119.992 120.570 -0.117 0.000 2.163 22 I HA -0.308 3.863 4.170 0.001 0.000 0.243 22 I C 2.780 178.762 176.117 -0.225 0.000 1.085 22 I CA 1.434 62.607 61.300 -0.210 0.000 1.347 22 I CB -0.446 37.377 38.000 -0.295 0.000 1.044 22 I HN 0.382 nan 8.210 nan 0.000 0.408 23 Q N 0.586 120.282 119.800 -0.173 0.000 2.084 23 Q HA -0.193 4.148 4.340 0.001 0.000 0.202 23 Q C 2.463 178.400 176.000 -0.105 0.000 0.978 23 Q CA 1.824 57.544 55.803 -0.139 0.000 0.844 23 Q CB -0.457 28.224 28.738 -0.095 0.000 0.898 23 Q HN 0.594 nan 8.270 nan 0.000 0.426 24 A N 1.313 124.084 122.820 -0.082 0.000 1.883 24 A HA -0.149 4.172 4.320 0.001 0.000 0.217 24 A C 2.377 179.919 177.584 -0.069 0.000 1.186 24 A CA 2.109 54.109 52.037 -0.061 0.000 0.624 24 A CB -0.760 18.216 19.000 -0.040 0.000 0.822 24 A HN 0.389 nan 8.150 nan 0.000 0.444 25 A N -0.342 122.427 122.820 -0.085 0.000 1.877 25 A HA -0.054 4.267 4.320 0.001 0.000 0.216 25 A C 2.198 179.723 177.584 -0.098 0.000 1.186 25 A CA 1.544 53.531 52.037 -0.084 0.000 0.620 25 A CB -0.638 18.308 19.000 -0.091 0.000 0.822 25 A HN 0.479 nan 8.150 nan 0.000 0.443 26 L N -0.856 120.289 121.223 -0.130 0.000 2.046 26 L HA -0.202 4.139 4.340 0.001 0.000 0.208 26 L C 3.140 179.957 176.870 -0.087 0.000 1.077 26 L CA 1.009 55.777 54.840 -0.119 0.000 0.747 26 L CB -0.676 41.291 42.059 -0.153 0.000 0.896 26 L HN 0.463 nan 8.230 nan 0.000 0.432 27 A N 0.481 123.253 122.820 -0.079 0.000 1.873 27 A HA -0.295 4.025 4.320 0.001 0.000 0.218 27 A C 2.350 179.897 177.584 -0.063 0.000 1.193 27 A CA 2.220 54.219 52.037 -0.062 0.000 0.629 27 A CB -0.551 18.417 19.000 -0.053 0.000 0.826 27 A HN 0.319 nan 8.150 nan 0.000 0.447 28 R N 0.159 120.621 120.500 -0.063 0.000 2.092 28 R HA 0.026 4.367 4.340 0.001 0.000 0.231 28 R C 2.094 178.347 176.300 -0.079 0.000 1.119 28 R CA 1.876 57.938 56.100 -0.062 0.000 0.970 28 R CB -0.977 29.290 30.300 -0.055 0.000 0.864 28 R HN 0.393 nan 8.270 nan 0.000 0.440 29 A N 1.583 124.349 122.820 -0.089 0.000 1.908 29 A HA -0.208 4.112 4.320 0.001 0.000 0.218 29 A C 2.016 179.518 177.584 -0.137 0.000 1.181 29 A CA 1.781 53.747 52.037 -0.117 0.000 0.627 29 A CB -0.626 18.308 19.000 -0.111 0.000 0.818 29 A HN 0.582 nan 8.150 nan 0.000 0.445 30 R N -0.367 120.070 120.500 -0.106 0.000 2.316 30 R HA 0.043 4.384 4.340 0.001 0.000 0.202 30 R C 1.430 177.669 176.300 -0.102 0.000 1.029 30 R CA 1.328 57.365 56.100 -0.105 0.000 1.018 30 R CB -0.265 29.991 30.300 -0.073 0.000 0.888 30 R HN 0.408 nan 8.270 nan 0.000 0.471 31 K N 0.629 120.973 120.400 -0.094 0.000 2.305 31 K HA 0.009 4.330 4.320 0.001 0.000 0.199 31 K C 0.967 177.512 176.600 -0.091 0.000 1.047 31 K CA 1.537 57.775 56.287 -0.081 0.000 0.976 31 K CB 0.506 32.968 32.500 -0.064 0.000 0.765 31 K HN 0.404 nan 8.250 nan 0.000 0.474 32 T N -2.422 112.061 114.554 -0.118 0.000 3.016 32 T HA 0.300 4.651 4.350 0.001 0.000 0.271 32 T C 0.362 174.949 174.700 -0.188 0.000 0.968 32 T CA -0.403 61.622 62.100 -0.126 0.000 0.891 32 T CB 0.235 69.039 68.868 -0.107 0.000 1.149 32 T HN -0.134 nan 8.240 nan 0.000 0.524 33 L N 1.661 122.730 121.223 -0.256 0.000 2.346 33 L HA 0.657 4.997 4.340 0.001 0.000 0.276 33 L C -0.149 176.534 176.870 -0.312 0.000 1.006 33 L CA -1.203 53.389 54.840 -0.414 0.000 0.817 33 L CB 2.239 43.866 42.059 -0.721 0.000 1.272 33 L HN -0.059 nan 8.230 nan 0.000 0.421 34 R N 1.319 121.656 120.500 -0.271 0.000 2.720 34 R HA 0.471 4.811 4.340 0.001 0.000 0.272 34 R C -0.549 175.681 176.300 -0.117 0.000 0.991 34 R CA -0.969 54.959 56.100 -0.288 0.000 1.010 34 R CB 0.951 31.007 30.300 -0.407 0.000 1.141 34 R HN 0.658 nan 8.270 nan 0.000 0.494 35 H N 0.061 119.178 119.070 0.080 0.000 2.826 35 H HA -0.149 4.408 4.556 0.001 0.000 0.306 35 H C -0.497 174.971 175.328 0.233 0.000 1.235 35 H CA 0.274 56.416 56.048 0.157 0.000 1.150 35 H CB -1.770 28.102 29.762 0.185 0.000 1.409 35 H HN 0.445 nan 8.280 nan 0.000 0.420 36 L N 1.272 122.621 121.223 0.210 0.000 2.477 36 L HA -0.001 4.340 4.340 0.001 0.000 0.272 36 L C 1.249 178.271 176.870 0.254 0.000 1.157 36 L CA 0.446 55.413 54.840 0.212 0.000 0.889 36 L CB 0.463 42.572 42.059 0.084 0.000 1.158 36 L HN 0.152 nan 8.230 nan 0.000 0.473 37 D N 1.991 122.579 120.400 0.312 0.000 2.716 37 D HA 0.090 4.731 4.640 0.001 0.000 0.273 37 D C -0.107 176.445 176.300 0.420 0.000 1.024 37 D CA 0.631 54.864 54.000 0.388 0.000 0.944 37 D CB 0.499 41.630 40.800 0.551 0.000 1.186 37 D HN 0.579 nan 8.370 nan 0.000 0.485 38 W N 0.845 122.213 121.300 0.114 0.000 3.025 38 W HA 0.569 5.230 4.660 0.001 0.000 0.343 38 W C -1.811 174.797 176.519 0.149 0.000 1.246 38 W CA -1.397 55.978 57.345 0.051 0.000 1.178 38 W CB 0.428 29.830 29.460 -0.097 0.000 1.463 38 W HN -0.173 nan 8.180 nan 0.000 0.578 39 F N -0.098 119.846 119.950 -0.011 0.000 2.613 39 F HA 0.835 5.363 4.527 0.001 0.000 0.314 39 F C -1.081 174.773 175.800 0.091 0.000 1.075 39 F CA -1.630 56.302 58.000 -0.114 0.000 0.945 39 F CB 2.160 41.132 39.000 -0.048 0.000 1.310 39 F HN 0.477 nan 8.300 nan 0.000 0.467 40 E N 1.672 122.005 120.200 0.222 0.000 2.260 40 E HA 0.444 4.795 4.350 0.001 0.000 0.266 40 E C -1.532 175.197 176.600 0.215 0.000 0.887 40 E CA -1.076 55.428 56.400 0.173 0.000 0.777 40 E CB 2.897 32.701 29.700 0.174 0.000 1.205 40 E HN 0.544 nan 8.360 nan 0.000 0.414 41 V N 4.281 124.325 119.914 0.216 0.000 2.508 41 V HA 0.035 4.155 4.120 0.001 0.000 0.281 41 V C 0.979 177.136 176.094 0.104 0.000 1.041 41 V CA 0.178 62.578 62.300 0.167 0.000 1.016 41 V CB 0.957 32.874 31.823 0.158 0.000 0.984 41 V HN 0.652 nan 8.190 nan 0.000 0.478 42 K N 2.783 123.233 120.400 0.084 0.000 2.306 42 K HA 0.311 4.632 4.320 0.001 0.000 0.200 42 K C 0.338 176.969 176.600 0.052 0.000 1.083 42 K CA 0.603 56.928 56.287 0.063 0.000 0.959 42 K CB 0.709 33.243 32.500 0.057 0.000 0.994 42 K HN 0.797 nan 8.250 nan 0.000 0.492 43 E N -0.162 120.069 120.200 0.052 0.000 2.413 43 E HA 0.487 4.838 4.350 0.001 0.000 0.277 43 E C -1.014 175.617 176.600 0.050 0.000 0.958 43 E CA -0.579 55.848 56.400 0.046 0.000 0.779 43 E CB 2.728 32.451 29.700 0.039 0.000 1.278 43 E HN -0.113 nan 8.360 nan 0.000 0.456 44 I N 1.842 122.443 120.570 0.052 0.000 2.500 44 I HA 0.430 4.601 4.170 0.001 0.000 0.286 44 I C -0.555 175.603 176.117 0.067 0.000 1.063 44 I CA -0.372 60.967 61.300 0.065 0.000 1.062 44 I CB 1.232 39.271 38.000 0.064 0.000 1.223 44 I HN 0.467 nan 8.210 nan 0.000 0.435 45 R N 4.093 124.636 120.500 0.073 0.000 2.962 45 R HA 0.973 5.314 4.340 0.001 0.000 0.256 45 R C -0.596 175.739 176.300 0.058 0.000 1.199 45 R CA -1.373 54.761 56.100 0.056 0.000 1.012 45 R CB 1.550 31.869 30.300 0.033 0.000 1.289 45 R HN 0.634 nan 8.270 nan 0.000 0.462 46 G N -0.342 108.466 108.800 0.012 0.000 2.356 46 G HA2 0.404 4.365 3.960 0.001 0.000 0.294 46 G HA3 0.404 4.365 3.960 0.001 0.000 0.294 46 G C -1.336 173.526 174.900 -0.062 0.000 1.423 46 G CA -0.549 44.528 45.100 -0.039 0.000 0.806 46 G HN 0.686 nan 8.290 nan 0.000 0.527 47 T N -1.489 113.009 114.554 -0.093 0.000 2.943 47 T HA 0.768 5.119 4.350 0.001 0.000 0.284 47 T C -0.020 174.617 174.700 -0.104 0.000 1.015 47 T CA -0.669 61.385 62.100 -0.078 0.000 1.042 47 T CB 1.662 70.491 68.868 -0.065 0.000 1.055 47 T HN 0.524 nan 8.240 nan 0.000 0.500 48 I N 1.289 121.814 120.570 -0.074 0.000 2.404 48 I HA 0.619 4.790 4.170 0.001 0.000 0.293 48 I C 0.803 176.885 176.117 -0.058 0.000 0.992 48 I CA -0.817 60.440 61.300 -0.072 0.000 1.149 48 I CB 1.721 39.691 38.000 -0.050 0.000 1.315 48 I HN 0.950 nan 8.210 nan 0.000 0.446 49 G N 3.510 112.273 108.800 -0.062 0.000 3.108 49 G HA2 0.307 4.268 3.960 0.001 0.000 0.268 49 G HA3 0.307 4.268 3.960 0.001 0.000 0.268 49 G C 0.360 175.238 174.900 -0.036 0.000 1.361 49 G CA -0.220 44.853 45.100 -0.046 0.000 1.047 49 G HN 0.566 nan 8.290 nan 0.000 0.540 50 E N -0.332 119.851 120.200 -0.028 0.000 2.204 50 E HA -0.078 4.273 4.350 0.001 0.000 0.194 50 E C 2.079 178.668 176.600 -0.019 0.000 0.989 50 E CA 1.064 57.452 56.400 -0.020 0.000 0.824 50 E CB 0.079 29.770 29.700 -0.016 0.000 0.756 50 E HN 0.383 nan 8.360 nan 0.000 0.477 51 A N 0.276 123.082 122.820 -0.023 0.000 2.379 51 A HA 0.473 4.794 4.320 0.001 0.000 0.236 51 A C 1.132 178.702 177.584 -0.024 0.000 1.272 51 A CA 0.785 52.811 52.037 -0.019 0.000 0.886 51 A CB 0.112 19.103 19.000 -0.015 0.000 0.962 51 A HN 0.268 nan 8.150 nan 0.000 0.504 52 G N -1.064 107.715 108.800 -0.035 0.000 2.846 52 G HA2 -0.138 3.823 3.960 0.001 0.000 0.225 52 G HA3 -0.138 3.823 3.960 0.001 0.000 0.225 52 G C -0.089 174.761 174.900 -0.084 0.000 1.285 52 G CA -0.314 44.760 45.100 -0.043 0.000 1.055 52 G HN 0.745 nan 8.290 nan 0.000 0.579 53 V N 2.905 122.743 119.914 -0.127 0.000 2.529 53 V HA 0.296 4.417 4.120 0.001 0.000 0.292 53 V C 1.680 177.632 176.094 -0.237 0.000 1.028 53 V CA 1.618 63.759 62.300 -0.266 0.000 1.074 53 V CB 1.295 32.788 31.823 -0.549 0.000 0.958 53 V HN 0.847 nan 8.190 nan 0.000 0.481 54 K N 3.704 123.974 120.400 -0.216 0.000 2.102 54 K HA 0.120 4.441 4.320 0.001 0.000 0.206 54 K C 0.697 177.190 176.600 -0.179 0.000 1.031 54 K CA 0.543 56.742 56.287 -0.147 0.000 0.962 54 K CB 0.338 32.778 32.500 -0.100 0.000 0.811 54 K HN 0.851 nan 8.250 nan 0.000 0.453 55 E N -0.375 119.699 120.200 -0.209 0.000 2.292 55 E HA 0.144 4.495 4.350 0.001 0.000 0.272 55 E C -1.662 174.807 176.600 -0.219 0.000 0.881 55 E CA -0.792 55.507 56.400 -0.168 0.000 0.754 55 E CB 1.042 30.704 29.700 -0.064 0.000 1.201 55 E HN 0.023 nan 8.360 nan 0.000 0.425 56 Y N 1.806 122.101 120.300 -0.008 0.000 2.299 56 Y HA 0.244 4.795 4.550 0.001 0.000 0.326 56 Y C 0.156 176.051 175.900 -0.009 0.000 1.164 56 Y CA -0.088 58.008 58.100 -0.007 0.000 1.234 56 Y CB 1.530 39.985 38.460 -0.007 0.000 1.219 56 Y HN 0.420 nan 8.280 nan 0.000 0.497 57 Q N 2.319 122.206 119.800 0.146 0.000 2.309 57 Q HA 0.535 4.876 4.340 0.001 0.000 0.270 57 Q C -1.532 174.512 176.000 0.073 0.000 1.023 57 Q CA -0.749 55.101 55.803 0.078 0.000 0.758 57 Q CB 2.364 31.127 28.738 0.041 0.000 1.247 57 Q HN 0.401 nan 8.270 nan 0.000 0.455 58 V N 3.327 123.271 119.914 0.050 0.000 2.334 58 V HA 0.269 4.390 4.120 0.001 0.000 0.281 58 V C -0.079 176.030 176.094 0.025 0.000 1.016 58 V CA -0.762 61.560 62.300 0.036 0.000 0.832 58 V CB 1.534 33.366 31.823 0.015 0.000 0.999 58 V HN 0.527 nan 8.190 nan 0.000 0.439 59 V N 7.431 127.365 119.914 0.035 0.000 2.455 59 V HA 0.459 4.580 4.120 0.001 0.000 0.273 59 V C 0.019 176.140 176.094 0.045 0.000 1.045 59 V CA -0.101 62.219 62.300 0.032 0.000 0.976 59 V CB 0.856 32.700 31.823 0.034 0.000 0.993 59 V HN 0.777 nan 8.190 nan 0.000 0.475 60 L N 2.093 123.340 121.223 0.040 0.000 2.415 60 L HA 0.820 5.160 4.340 0.001 0.000 0.256 60 L C -0.740 176.162 176.870 0.053 0.000 1.010 60 L CA -0.897 53.985 54.840 0.070 0.000 0.826 60 L CB 2.587 44.699 42.059 0.087 0.000 1.405 60 L HN 0.417 nan 8.230 nan 0.000 0.410 61 E N 1.148 121.387 120.200 0.066 0.000 2.191 61 E HA 0.577 4.928 4.350 0.001 0.000 0.278 61 E C -1.262 175.307 176.600 -0.052 0.000 0.972 61 E CA -0.874 55.533 56.400 0.013 0.000 0.804 61 E CB 2.769 32.481 29.700 0.020 0.000 1.110 61 E HN 0.429 nan 8.360 nan 0.000 0.394 62 V N 2.328 122.187 119.914 -0.092 0.000 2.409 62 V HA 0.508 4.629 4.120 0.001 0.000 0.291 62 V C 0.269 176.177 176.094 -0.310 0.000 1.020 62 V CA -0.664 61.545 62.300 -0.151 0.000 0.848 62 V CB 1.737 33.554 31.823 -0.010 0.000 0.990 62 V HN 0.769 nan 8.190 nan 0.000 0.430 63 G N 4.540 112.795 108.800 -0.908 0.000 2.372 63 G HA2 0.758 4.719 3.960 0.001 0.000 0.323 63 G HA3 0.758 4.719 3.960 0.001 0.000 0.323 63 G C -1.081 173.559 174.900 -0.433 0.000 1.152 63 G CA -0.385 43.900 45.100 -1.357 0.000 0.906 63 G HN 0.682 nan 8.290 nan 0.000 0.460 64 F N 0.119 120.013 119.950 -0.092 0.000 2.613 64 F HA 0.720 5.247 4.527 0.000 0.000 0.310 64 F C -0.239 175.769 175.800 0.347 0.000 1.085 64 F CA -1.725 56.384 58.000 0.182 0.000 0.945 64 F CB 1.700 40.755 39.000 0.091 0.000 1.298 64 F HN 0.524 nan 8.300 nan 0.000 0.455 65 R N 2.591 123.350 120.500 0.432 0.000 2.490 65 R HA 0.547 4.888 4.340 0.001 0.000 0.280 65 R C -1.151 175.156 176.300 0.011 0.000 1.077 65 R CA -0.472 55.604 56.100 -0.039 0.000 1.065 65 R CB 0.707 30.884 30.300 -0.204 0.000 1.003 65 R HN 0.903 nan 8.270 nan 0.000 0.470 66 L N 3.547 124.676 121.223 -0.156 0.000 2.350 66 L HA 0.267 4.608 4.340 0.001 0.000 0.275 66 L C 0.147 176.962 176.870 -0.092 0.000 1.099 66 L CA -0.312 54.505 54.840 -0.038 0.000 0.808 66 L CB 1.492 43.509 42.059 -0.070 0.000 1.149 66 L HN 0.619 nan 8.230 nan 0.000 0.442 67 E N 2.044 122.237 120.200 -0.010 0.000 2.200 67 E HA 0.078 4.429 4.350 0.001 0.000 0.283 67 E C -0.556 176.029 176.600 -0.024 0.000 1.015 67 E CA -0.396 55.982 56.400 -0.036 0.000 0.819 67 E CB 1.358 31.080 29.700 0.038 0.000 1.081 67 E HN 0.418 nan 8.360 nan 0.000 0.397 68 E N 3.323 123.497 120.200 -0.043 0.000 1.795 68 E HA 0.020 4.371 4.350 0.001 0.000 0.261 68 E C -0.854 175.740 176.600 -0.011 0.000 1.238 68 E CA 0.351 56.733 56.400 -0.030 0.000 1.001 68 E CB 0.184 29.861 29.700 -0.039 0.000 1.065 68 E HN 0.327 nan 8.360 nan 0.000 0.418 69 T N 0.000 114.554 114.554 -0.000 0.000 0.000 69 T HA 0.000 4.351 4.350 0.001 0.000 0.000 69 T CA 0.000 62.104 62.100 0.007 0.000 0.000 69 T CB 0.000 68.878 68.868 0.016 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000