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 2d1x_1_D DATA FIRST_RESID 3 DATA SEQUENCE DLGITAVALY DYQAAGDDEI SFDPDDIITN IEMIDDGWWR GVCKGRYGLF DATA SEQUENCE PANYVELRQ 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.300 176.300 0.000 0.000 2.045 3 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 3 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 4 L N 2.364 123.588 121.223 0.001 0.000 2.592 4 L HA 0.414 4.754 4.340 -0.000 0.000 0.227 4 L C 1.830 178.704 176.870 0.007 0.000 1.127 4 L CA 0.389 55.232 54.840 0.006 0.000 0.884 4 L CB -0.848 41.213 42.059 0.003 0.000 1.065 4 L HN 0.756 nan 8.230 nan 0.000 0.457 5 G N 1.649 110.450 108.800 0.001 0.000 2.627 5 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.312 5 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.312 5 G C 0.126 175.020 174.900 -0.009 0.000 1.299 5 G CA 0.036 45.134 45.100 -0.004 0.000 0.989 5 G HN 0.184 nan 8.290 nan 0.000 0.547 6 I N 2.341 122.901 120.570 -0.017 0.000 2.416 6 I HA 0.449 4.619 4.170 -0.000 0.000 0.288 6 I C 1.067 177.179 176.117 -0.007 0.000 1.051 6 I CA 0.293 61.575 61.300 -0.031 0.000 1.375 6 I CB 1.136 39.087 38.000 -0.081 0.000 1.407 6 I HN 0.788 nan 8.210 nan 0.000 0.516 7 T N 2.865 117.417 114.554 -0.004 0.000 2.942 7 T HA 0.912 5.262 4.350 -0.000 0.000 0.289 7 T C -0.471 174.237 174.700 0.013 0.000 1.044 7 T CA -0.809 61.292 62.100 0.002 0.000 1.023 7 T CB 2.335 71.197 68.868 -0.010 0.000 1.123 7 T HN 0.751 nan 8.240 nan 0.000 0.512 8 A N 0.485 123.302 122.820 -0.005 0.000 2.602 8 A HA 0.822 5.142 4.320 -0.000 0.000 0.290 8 A C -1.181 176.345 177.584 -0.097 0.000 1.114 8 A CA -0.796 51.237 52.037 -0.005 0.000 0.683 8 A CB 1.706 20.762 19.000 0.093 0.000 1.281 8 A HN 1.431 nan 8.150 nan 0.000 0.416 9 V N 0.802 120.645 119.914 -0.118 0.000 2.495 9 V HA 0.710 4.830 4.120 -0.000 0.000 0.298 9 V C 0.486 176.418 176.094 -0.270 0.000 1.031 9 V CA -0.022 62.171 62.300 -0.179 0.000 0.871 9 V CB 1.173 32.919 31.823 -0.127 0.000 0.988 9 V HN 1.969 nan 8.190 nan 0.000 0.432 10 A N 6.173 128.747 122.820 -0.411 0.000 2.520 10 A HA 0.382 4.702 4.320 -0.000 0.000 0.245 10 A C 0.758 178.152 177.584 -0.318 0.000 1.072 10 A CA 0.111 51.821 52.037 -0.545 0.000 0.761 10 A CB 0.177 18.714 19.000 -0.773 0.000 1.004 10 A HN 1.032 nan 8.150 nan 0.000 0.499 11 L N 1.276 122.285 121.223 -0.357 0.000 2.354 11 L HA 0.162 4.501 4.340 -0.000 0.000 0.212 11 L C -0.342 176.039 176.870 -0.815 0.000 1.091 11 L CA 0.623 55.070 54.840 -0.655 0.000 0.828 11 L CB -0.145 41.331 42.059 -0.971 0.000 0.973 11 L HN 0.799 nan 8.230 nan 0.000 0.461 12 Y N -2.480 117.854 120.300 0.056 0.000 2.655 12 Y HA 0.321 4.870 4.550 -0.000 0.000 0.336 12 Y C -0.346 175.769 175.900 0.360 0.000 1.154 12 Y CA -1.791 56.368 58.100 0.099 0.000 1.055 12 Y CB 0.492 38.875 38.460 -0.127 0.000 1.295 12 Y HN -0.250 nan 8.280 nan 0.000 0.465 13 D N 0.667 121.350 120.400 0.472 0.000 2.382 13 D HA 0.124 4.764 4.640 -0.000 0.000 0.245 13 D C -1.455 175.139 176.300 0.491 0.000 1.120 13 D CA 0.777 55.020 54.000 0.405 0.000 0.890 13 D CB 0.864 41.801 40.800 0.229 0.000 1.201 13 D HN 0.515 nan 8.370 nan 0.000 0.433 14 Y N 1.580 121.942 120.300 0.103 0.000 2.401 14 Y HA 0.207 4.757 4.550 -0.000 0.000 0.330 14 Y C -1.142 174.615 175.900 -0.237 0.000 1.071 14 Y CA -0.813 57.199 58.100 -0.147 0.000 1.049 14 Y CB 1.550 39.687 38.460 -0.538 0.000 1.239 14 Y HN 0.147 nan 8.280 nan 0.000 0.437 15 Q N 4.159 123.374 119.800 -0.974 0.000 2.322 15 Q HA 0.777 5.117 4.340 -0.000 0.000 0.265 15 Q C -0.916 174.619 176.000 -0.775 0.000 0.985 15 Q CA -0.561 54.864 55.803 -0.631 0.000 0.849 15 Q CB 1.777 30.305 28.738 -0.350 0.000 1.274 15 Q HN 0.811 nan 8.270 nan 0.000 0.449 16 A N 3.061 125.673 122.820 -0.347 0.000 2.548 16 A HA 0.380 4.700 4.320 -0.000 0.000 0.247 16 A C 0.811 178.323 177.584 -0.121 0.000 1.067 16 A CA 0.698 52.665 52.037 -0.118 0.000 0.757 16 A CB 0.018 19.011 19.000 -0.012 0.000 0.996 16 A HN 0.963 nan 8.150 nan 0.000 0.504 17 A N 2.659 125.445 122.820 -0.056 0.000 2.119 17 A HA 0.475 4.795 4.320 -0.000 0.000 0.216 17 A C 1.186 178.744 177.584 -0.043 0.000 1.152 17 A CA 1.377 53.384 52.037 -0.050 0.000 0.708 17 A CB -0.237 18.762 19.000 -0.002 0.000 0.805 17 A HN 1.785 nan 8.150 nan 0.000 0.460 18 G N -2.117 106.661 108.800 -0.036 0.000 2.645 18 G HA2 0.409 4.369 3.960 -0.000 0.000 0.292 18 G HA3 0.409 4.369 3.960 -0.000 0.000 0.292 18 G C -0.781 174.103 174.900 -0.026 0.000 1.415 18 G CA -0.075 45.001 45.100 -0.039 0.000 0.785 18 G HN -0.117 nan 8.290 nan 0.000 0.483 19 D N 0.113 120.500 120.400 -0.022 0.000 2.371 19 D HA -0.046 4.594 4.640 -0.000 0.000 0.221 19 D C 1.400 177.697 176.300 -0.006 0.000 0.986 19 D CA 1.032 55.028 54.000 -0.006 0.000 0.899 19 D CB 0.313 41.112 40.800 -0.001 0.000 0.902 19 D HN 0.565 nan 8.370 nan 0.000 0.530 20 D N -0.108 120.273 120.400 -0.033 0.000 2.350 20 D HA -0.018 4.622 4.640 -0.000 0.000 0.213 20 D C 0.537 176.804 176.300 -0.055 0.000 1.031 20 D CA 0.181 54.150 54.000 -0.052 0.000 0.861 20 D CB 0.379 41.124 40.800 -0.091 0.000 0.926 20 D HN 0.178 nan 8.370 nan 0.000 0.520 21 E N 0.152 120.344 120.200 -0.014 0.000 2.259 21 E HA 0.626 4.976 4.350 -0.000 0.000 0.257 21 E C 0.042 176.700 176.600 0.097 0.000 0.998 21 E CA -0.983 55.455 56.400 0.063 0.000 0.866 21 E CB 2.355 32.131 29.700 0.127 0.000 1.220 21 E HN 0.171 nan 8.360 nan 0.000 0.415 22 I N -2.889 117.784 120.570 0.171 0.000 3.108 22 I HA 0.652 4.822 4.170 -0.000 0.000 0.312 22 I C -0.609 175.567 176.117 0.099 0.000 1.095 22 I CA -0.798 60.583 61.300 0.135 0.000 1.000 22 I CB 2.264 40.364 38.000 0.167 0.000 1.229 22 I HN 0.222 nan 8.210 nan 0.000 0.454 23 S N 1.713 117.427 115.700 0.024 0.000 2.600 23 S HA 0.925 5.395 4.470 -0.000 0.000 0.300 23 S C -0.987 173.604 174.600 -0.016 0.000 1.087 23 S CA -0.493 57.646 58.200 -0.101 0.000 0.965 23 S CB 1.818 64.976 63.200 -0.070 0.000 1.089 23 S HN 0.679 nan 8.310 nan 0.000 0.496 24 F N -1.436 118.606 119.950 0.153 0.000 2.770 24 F HA 0.601 5.127 4.527 -0.000 0.000 0.313 24 F C -1.699 174.171 175.800 0.116 0.000 1.154 24 F CA -1.238 56.822 58.000 0.101 0.000 0.923 24 F CB 0.424 39.456 39.000 0.054 0.000 1.301 24 F HN 0.353 nan 8.300 nan 0.000 0.449 25 D N 1.026 121.666 120.400 0.401 0.000 2.299 25 D HA 0.442 5.082 4.640 -0.000 0.000 0.243 25 D C -2.898 173.522 176.300 0.201 0.000 0.982 25 D CA -1.392 52.770 54.000 0.270 0.000 0.924 25 D CB 2.054 42.943 40.800 0.149 0.000 1.238 25 D HN 0.188 nan 8.370 nan 0.000 0.484 26 P HA -0.002 nan 4.420 nan 0.000 0.265 26 P C -0.018 177.273 177.300 -0.015 0.000 1.187 26 P CA 0.602 63.719 63.100 0.029 0.000 0.766 26 P CB 0.407 32.120 31.700 0.022 0.000 0.820 27 D N -1.287 119.066 120.400 -0.079 0.000 2.876 27 D HA -0.128 4.512 4.640 -0.000 0.000 0.196 27 D C -0.204 176.051 176.300 -0.075 0.000 1.014 27 D CA 1.089 55.045 54.000 -0.074 0.000 1.012 27 D CB -1.084 39.692 40.800 -0.040 0.000 1.080 27 D HN 0.418 nan 8.370 nan 0.000 0.438 28 D N 0.214 120.562 120.400 -0.085 0.000 2.362 28 D HA 0.236 4.876 4.640 -0.000 0.000 0.242 28 D C 0.879 177.088 176.300 -0.151 0.000 1.132 28 D CA 0.000 53.955 54.000 -0.076 0.000 0.907 28 D CB 0.713 41.506 40.800 -0.011 0.000 1.195 28 D HN 0.057 nan 8.370 nan 0.000 0.429 29 I N 2.229 122.736 120.570 -0.104 0.000 2.359 29 I HA 0.298 4.467 4.170 -0.000 0.000 0.294 29 I C 0.196 176.239 176.117 -0.123 0.000 0.987 29 I CA -0.615 60.617 61.300 -0.114 0.000 1.225 29 I CB 0.873 38.837 38.000 -0.060 0.000 1.366 29 I HN 0.139 nan 8.210 nan 0.000 0.466 30 I N 5.436 125.904 120.570 -0.170 0.000 2.412 30 I HA 0.437 4.607 4.170 -0.000 0.000 0.296 30 I C 0.675 176.761 176.117 -0.052 0.000 0.987 30 I CA -0.066 61.136 61.300 -0.162 0.000 1.180 30 I CB 1.867 39.638 38.000 -0.381 0.000 1.340 30 I HN 0.683 nan 8.210 nan 0.000 0.455 31 T N 0.483 115.043 114.554 0.009 0.000 2.926 31 T HA 0.488 4.838 4.350 -0.000 0.000 0.289 31 T C -0.023 174.731 174.700 0.089 0.000 1.054 31 T CA -0.947 61.176 62.100 0.039 0.000 1.015 31 T CB 1.001 69.888 68.868 0.031 0.000 1.167 31 T HN 0.573 nan 8.240 nan 0.000 0.526 32 N N -0.134 118.607 118.700 0.069 0.000 2.714 32 N HA -0.138 4.602 4.740 -0.000 0.000 0.252 32 N C -0.420 175.167 175.510 0.129 0.000 1.014 32 N CA 0.429 53.529 53.050 0.083 0.000 0.735 32 N CB -1.615 36.927 38.487 0.093 0.000 0.924 32 N HN 0.700 nan 8.380 nan 0.000 0.540 33 I N 0.562 121.191 120.570 0.099 0.000 2.692 33 I HA -0.022 4.148 4.170 -0.000 0.000 0.284 33 I C 0.668 176.783 176.117 -0.004 0.000 1.159 33 I CA 0.728 62.099 61.300 0.119 0.000 1.423 33 I CB 0.464 38.508 38.000 0.075 0.000 1.380 33 I HN 0.180 nan 8.210 nan 0.000 0.580 34 E N 6.905 127.109 120.200 0.006 0.000 2.220 34 E HA 0.333 4.683 4.350 -0.000 0.000 0.256 34 E C -1.028 175.458 176.600 -0.191 0.000 0.881 34 E CA -0.526 55.834 56.400 -0.065 0.000 0.766 34 E CB 1.645 31.378 29.700 0.056 0.000 1.187 34 E HN 0.495 nan 8.360 nan 0.000 0.419 35 M N 4.481 123.845 119.600 -0.393 0.000 2.618 35 M HA 0.105 4.584 4.480 -0.000 0.000 0.322 35 M C 0.819 177.108 176.300 -0.018 0.000 1.471 35 M CA -0.148 54.871 55.300 -0.468 0.000 1.450 35 M CB 0.172 32.425 32.600 -0.578 0.000 1.444 35 M HN 0.569 nan 8.290 nan 0.000 0.471 36 I N 1.487 122.138 120.570 0.134 0.000 2.252 36 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 36 I C 0.832 177.039 176.117 0.151 0.000 1.102 36 I CA 1.509 62.886 61.300 0.129 0.000 1.385 36 I CB -1.122 36.957 38.000 0.132 0.000 1.064 36 I HN 0.655 nan 8.210 nan 0.000 0.414 37 D N -1.861 118.681 120.400 0.236 0.000 2.879 37 D HA -0.037 4.603 4.640 -0.000 0.000 0.346 37 D C 0.376 176.791 176.300 0.191 0.000 1.390 37 D CA -0.156 53.953 54.000 0.181 0.000 0.838 37 D CB 0.192 41.074 40.800 0.136 0.000 1.416 37 D HN -0.057 nan 8.370 nan 0.000 0.493 38 D N -0.505 119.957 120.400 0.104 0.000 2.158 38 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 38 D C 1.638 177.871 176.300 -0.112 0.000 0.995 38 D CA 1.843 55.863 54.000 0.033 0.000 0.846 38 D CB -0.537 40.274 40.800 0.017 0.000 0.941 38 D HN 0.520 nan 8.370 nan 0.000 0.456 39 G N -1.158 107.555 108.800 -0.145 0.000 2.743 39 G HA2 0.151 4.111 3.960 -0.000 0.000 0.206 39 G HA3 0.151 4.111 3.960 -0.000 0.000 0.206 39 G C -0.252 174.226 174.900 -0.704 0.000 1.115 39 G CA -0.469 44.381 45.100 -0.416 0.000 0.782 39 G HN 0.115 nan 8.290 nan 0.000 0.524 40 W N -0.011 121.142 121.300 -0.244 0.000 2.532 40 W HA 0.697 5.357 4.660 0.000 0.000 0.321 40 W C -0.981 175.436 176.519 -0.171 0.000 1.037 40 W CA -1.381 55.785 57.345 -0.298 0.000 1.220 40 W CB 1.390 30.734 29.460 -0.194 0.000 1.361 40 W HN -0.137 nan 8.180 nan 0.000 0.468 41 W N 1.922 122.942 121.300 -0.467 0.000 2.671 41 W HA 0.666 5.326 4.660 -0.000 0.000 0.360 41 W C -0.314 175.883 176.519 -0.538 0.000 1.128 41 W CA -2.227 54.802 57.345 -0.526 0.000 1.184 41 W CB 1.350 30.413 29.460 -0.662 0.000 1.415 41 W HN 0.087 nan 8.180 nan 0.000 0.604 42 R N 0.378 120.934 120.500 0.094 0.000 2.621 42 R HA 0.732 5.072 4.340 -0.000 0.000 0.292 42 R C -0.201 176.341 176.300 0.404 0.000 0.969 42 R CA -0.285 55.912 56.100 0.162 0.000 0.887 42 R CB 1.676 31.985 30.300 0.016 0.000 1.180 42 R HN 0.686 nan 8.270 nan 0.000 0.450 43 G N 1.056 110.120 108.800 0.439 0.000 2.554 43 G HA2 0.403 4.363 3.960 -0.000 0.000 0.306 43 G HA3 0.403 4.363 3.960 -0.000 0.000 0.306 43 G C -1.854 173.244 174.900 0.330 0.000 1.320 43 G CA -0.489 44.858 45.100 0.412 0.000 0.800 43 G HN 0.407 nan 8.290 nan 0.000 0.481 44 V N -0.497 119.584 119.914 0.278 0.000 2.459 44 V HA 0.649 4.769 4.120 -0.000 0.000 0.295 44 V C -0.557 175.609 176.094 0.119 0.000 1.029 44 V CA -0.608 61.837 62.300 0.243 0.000 0.874 44 V CB 1.266 33.219 31.823 0.217 0.000 0.985 44 V HN 0.948 nan 8.190 nan 0.000 0.438 45 C N 5.545 124.917 119.300 0.120 0.000 2.516 45 C HA 0.499 4.959 4.460 -0.000 0.000 0.338 45 C C 0.412 175.463 174.990 0.101 0.000 1.132 45 C CA -0.940 58.132 59.018 0.090 0.000 1.310 45 C CB 0.313 28.131 27.740 0.129 0.000 1.898 45 C HN 1.030 nan 8.230 nan 0.000 0.452 46 K N 4.214 124.659 120.400 0.075 0.000 3.071 46 K HA -0.218 4.102 4.320 -0.000 0.000 0.262 46 K C 1.074 177.716 176.600 0.069 0.000 0.977 46 K CA 1.097 57.424 56.287 0.067 0.000 0.721 46 K CB -1.537 31.007 32.500 0.074 0.000 1.293 46 K HN 1.802 nan 8.250 nan 0.000 0.475 47 G N -0.529 108.315 108.800 0.073 0.000 2.205 47 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.261 47 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.261 47 G C -0.057 174.902 174.900 0.098 0.000 0.980 47 G CA 0.421 45.565 45.100 0.073 0.000 0.632 47 G HN 0.231 nan 8.290 nan 0.000 0.533 48 R N -0.477 120.095 120.500 0.119 0.000 2.474 48 R HA 0.648 4.988 4.340 -0.000 0.000 0.295 48 R C -0.956 175.476 176.300 0.220 0.000 0.980 48 R CA -0.888 55.299 56.100 0.146 0.000 0.934 48 R CB 1.250 31.619 30.300 0.117 0.000 1.101 48 R HN 0.273 nan 8.270 nan 0.000 0.469 49 Y N -0.021 120.331 120.300 0.087 0.000 2.393 49 Y HA 0.619 5.168 4.550 -0.000 0.000 0.341 49 Y C 0.002 175.978 175.900 0.127 0.000 0.988 49 Y CA -0.149 58.015 58.100 0.107 0.000 1.078 49 Y CB 1.830 40.339 38.460 0.082 0.000 1.203 49 Y HN 0.838 nan 8.280 nan 0.000 0.453 50 G N 4.058 112.592 108.800 -0.443 0.000 2.317 50 G HA2 0.247 4.207 3.960 -0.000 0.000 0.293 50 G HA3 0.247 4.207 3.960 -0.000 0.000 0.293 50 G C -2.223 172.635 174.900 -0.070 0.000 1.287 50 G CA -1.129 43.794 45.100 -0.295 0.000 0.850 50 G HN 0.736 nan 8.290 nan 0.000 0.515 51 L N 0.284 121.512 121.223 0.008 0.000 2.399 51 L HA 0.806 5.146 4.340 -0.000 0.000 0.266 51 L C -0.019 177.071 176.870 0.366 0.000 1.114 51 L CA -0.568 54.343 54.840 0.118 0.000 0.804 51 L CB 0.981 43.011 42.059 -0.049 0.000 1.146 51 L HN 0.688 nan 8.230 nan 0.000 0.451 52 F N 0.584 120.727 119.950 0.322 0.000 2.693 52 F HA 0.634 5.161 4.527 -0.000 0.000 0.309 52 F C -3.014 172.670 175.800 -0.193 0.000 1.129 52 F CA -3.070 54.969 58.000 0.065 0.000 0.948 52 F CB 0.644 39.711 39.000 0.112 0.000 1.315 52 F HN 0.103 nan 8.300 nan 0.000 0.447 53 P HA 0.285 nan 4.420 nan 0.000 0.276 53 P C 0.204 177.174 177.300 -0.549 0.000 1.253 53 P CA 0.164 62.648 63.100 -1.028 0.000 0.766 53 P CB 1.332 32.326 31.700 -1.177 0.000 0.845 54 A N 4.971 127.252 122.820 -0.898 0.000 1.940 54 A HA -0.218 4.101 4.320 -0.000 0.000 0.219 54 A C 1.754 178.976 177.584 -0.603 0.000 1.176 54 A CA 1.768 53.086 52.037 -1.199 0.000 0.631 54 A CB -1.179 16.566 19.000 -2.091 0.000 0.814 54 A HN 0.649 nan 8.150 nan 0.000 0.446 55 N N -1.625 116.859 118.700 -0.359 0.000 2.609 55 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 55 N C 0.697 176.288 175.510 0.135 0.000 1.157 55 N CA 0.881 53.867 53.050 -0.107 0.000 0.918 55 N CB -0.511 37.928 38.487 -0.081 0.000 0.978 55 N HN 0.520 nan 8.380 nan 0.000 0.448 56 Y N 0.610 120.899 120.300 -0.018 0.000 2.462 56 Y HA 0.229 4.779 4.550 -0.000 0.000 0.261 56 Y C 1.118 177.065 175.900 0.078 0.000 1.146 56 Y CA -0.497 57.730 58.100 0.211 0.000 1.283 56 Y CB 0.419 39.067 38.460 0.313 0.000 1.090 56 Y HN 0.044 nan 8.280 nan 0.000 0.526 57 V N -2.431 117.552 119.914 0.115 0.000 3.074 57 V HA 0.584 4.704 4.120 -0.000 0.000 0.314 57 V C -0.782 175.312 176.094 -0.001 0.000 1.117 57 V CA -1.154 61.132 62.300 -0.024 0.000 1.014 57 V CB 2.480 34.314 31.823 0.018 0.000 1.057 57 V HN 0.022 nan 8.190 nan 0.000 0.438 58 E N 2.336 122.520 120.200 -0.028 0.000 2.182 58 E HA 0.475 4.825 4.350 -0.000 0.000 0.258 58 E C -0.931 175.701 176.600 0.054 0.000 0.879 58 E CA -0.810 55.596 56.400 0.011 0.000 0.754 58 E CB 1.605 31.274 29.700 -0.051 0.000 1.162 58 E HN 0.844 nan 8.360 nan 0.000 0.419 59 L N 4.194 125.499 121.223 0.137 0.000 2.615 59 L HA 0.023 4.363 4.340 -0.000 0.000 0.284 59 L C 0.522 177.418 176.870 0.044 0.000 1.237 59 L CA 0.984 55.894 54.840 0.115 0.000 0.905 59 L CB 0.100 42.237 42.059 0.130 0.000 1.149 59 L HN 0.492 nan 8.230 nan 0.000 0.499 60 R N 2.565 123.077 120.500 0.020 0.000 2.542 60 R HA 0.232 4.572 4.340 -0.000 0.000 0.284 60 R C -1.085 175.211 176.300 -0.006 0.000 1.167 60 R CA -0.668 55.432 56.100 -0.001 0.000 1.000 60 R CB 1.214 31.503 30.300 -0.018 0.000 1.229 60 R HN 0.531 nan 8.270 nan 0.000 0.416 61 Q N 0.000 119.797 119.800 -0.005 0.000 0.000 61 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 61 Q CA 0.000 55.798 55.803 -0.008 0.000 0.000 61 Q CB 0.000 28.734 28.738 -0.007 0.000 0.000 61 Q HN 0.000 nan 8.270 nan 0.000 0.000