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_A DATA FIRST_RESID 2 DATA SEQUENCE NDLGITAVAL YDYQAAGDDE ISFDPDDIIT NIEMIDDGWW RGVCKGRYGL DATA SEQUENCE FPANYVELRQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.512 175.510 0.003 0.000 1.280 2 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 2 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 3 D N 0.765 121.168 120.400 0.006 0.000 2.158 3 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 3 D C 1.599 177.905 176.300 0.009 0.000 0.995 3 D CA 1.323 55.330 54.000 0.011 0.000 0.846 3 D CB 0.325 41.133 40.800 0.012 0.000 0.941 3 D HN 0.480 nan 8.370 nan 0.000 0.456 4 L N -0.701 120.522 121.223 0.001 0.000 2.509 4 L HA 0.216 4.555 4.340 -0.000 0.000 0.222 4 L C 1.675 178.542 176.870 -0.006 0.000 1.123 4 L CA 0.101 54.938 54.840 -0.006 0.000 0.856 4 L CB -0.761 41.291 42.059 -0.013 0.000 0.985 4 L HN 0.170 nan 8.230 nan 0.000 0.456 5 G N 1.509 110.307 108.800 -0.004 0.000 2.594 5 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.297 5 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.297 5 G C 0.073 174.966 174.900 -0.011 0.000 1.273 5 G CA -0.111 44.985 45.100 -0.007 0.000 0.974 5 G HN 0.163 nan 8.290 nan 0.000 0.552 6 I N 2.543 123.104 120.570 -0.016 0.000 2.452 6 I HA 0.399 4.568 4.170 -0.000 0.000 0.287 6 I C 1.210 177.331 176.117 0.007 0.000 1.079 6 I CA 0.564 61.855 61.300 -0.014 0.000 1.387 6 I CB 0.752 38.725 38.000 -0.046 0.000 1.404 6 I HN 0.803 nan 8.210 nan 0.000 0.522 7 T N 3.086 117.644 114.554 0.008 0.000 2.942 7 T HA 0.918 5.267 4.350 -0.000 0.000 0.289 7 T C -0.485 174.223 174.700 0.014 0.000 1.044 7 T CA -0.811 61.289 62.100 0.000 0.000 1.023 7 T CB 2.370 71.225 68.868 -0.022 0.000 1.123 7 T HN 0.738 nan 8.240 nan 0.000 0.512 8 A N 0.401 123.208 122.820 -0.022 0.000 2.610 8 A HA 0.795 5.115 4.320 -0.000 0.000 0.291 8 A C -1.242 176.261 177.584 -0.135 0.000 1.086 8 A CA -0.754 51.260 52.037 -0.038 0.000 0.677 8 A CB 1.592 20.616 19.000 0.039 0.000 1.278 8 A HN 1.459 nan 8.150 nan 0.000 0.414 9 V N 0.860 120.679 119.914 -0.158 0.000 2.495 9 V HA 0.714 4.834 4.120 -0.000 0.000 0.298 9 V C 0.518 176.421 176.094 -0.319 0.000 1.031 9 V CA 0.009 62.180 62.300 -0.215 0.000 0.871 9 V CB 1.163 32.894 31.823 -0.154 0.000 0.988 9 V HN 2.008 nan 8.190 nan 0.000 0.432 10 A N 6.195 128.744 122.820 -0.451 0.000 2.520 10 A HA 0.400 4.720 4.320 -0.000 0.000 0.245 10 A C 0.764 178.128 177.584 -0.367 0.000 1.072 10 A CA 0.073 51.754 52.037 -0.593 0.000 0.761 10 A CB 0.206 18.743 19.000 -0.771 0.000 1.004 10 A HN 1.022 nan 8.150 nan 0.000 0.499 11 L N 1.312 122.268 121.223 -0.446 0.000 2.249 11 L HA 0.132 4.472 4.340 -0.000 0.000 0.207 11 L C -0.128 176.287 176.870 -0.758 0.000 1.090 11 L CA 0.683 55.086 54.840 -0.728 0.000 0.802 11 L CB -0.262 41.080 42.059 -1.196 0.000 0.947 11 L HN 0.790 nan 8.230 nan 0.000 0.453 12 Y N -1.881 118.451 120.300 0.054 0.000 2.669 12 Y HA 0.365 4.915 4.550 -0.000 0.000 0.335 12 Y C -0.606 175.522 175.900 0.380 0.000 1.116 12 Y CA -2.097 56.069 58.100 0.111 0.000 1.081 12 Y CB 0.298 38.693 38.460 -0.109 0.000 1.297 12 Y HN -0.211 nan 8.280 nan 0.000 0.484 13 D N 0.194 120.884 120.400 0.483 0.000 2.345 13 D HA 0.279 4.919 4.640 -0.000 0.000 0.247 13 D C -1.532 175.046 176.300 0.464 0.000 1.108 13 D CA 0.506 54.746 54.000 0.400 0.000 0.894 13 D CB 0.569 41.501 40.800 0.220 0.000 1.203 13 D HN 0.428 nan 8.370 nan 0.000 0.430 14 Y N 1.064 121.389 120.300 0.043 0.000 2.401 14 Y HA 0.245 4.795 4.550 -0.000 0.000 0.330 14 Y C -1.570 174.178 175.900 -0.254 0.000 1.071 14 Y CA -0.833 57.145 58.100 -0.204 0.000 1.049 14 Y CB 1.418 39.485 38.460 -0.656 0.000 1.239 14 Y HN 0.189 nan 8.280 nan 0.000 0.437 15 Q N 4.400 123.624 119.800 -0.960 0.000 2.325 15 Q HA 0.596 4.936 4.340 -0.000 0.000 0.262 15 Q C -0.456 175.075 176.000 -0.781 0.000 0.968 15 Q CA -0.635 54.790 55.803 -0.629 0.000 0.877 15 Q CB 1.850 30.375 28.738 -0.354 0.000 1.253 15 Q HN 0.865 nan 8.270 nan 0.000 0.448 16 A N 2.147 124.745 122.820 -0.369 0.000 2.567 16 A HA 0.308 4.628 4.320 -0.000 0.000 0.240 16 A C 0.698 178.203 177.584 -0.132 0.000 1.053 16 A CA 0.789 52.752 52.037 -0.123 0.000 0.755 16 A CB 0.167 19.165 19.000 -0.004 0.000 0.978 16 A HN 0.768 nan 8.150 nan 0.000 0.507 17 A N 2.446 125.231 122.820 -0.058 0.000 2.574 17 A HA 0.598 4.918 4.320 -0.000 0.000 0.283 17 A C 0.748 178.309 177.584 -0.037 0.000 1.270 17 A CA 0.531 52.536 52.037 -0.053 0.000 0.945 17 A CB -0.414 18.572 19.000 -0.023 0.000 1.127 17 A HN 2.086 nan 8.150 nan 0.000 0.522 18 G N -1.391 107.392 108.800 -0.028 0.000 2.579 18 G HA2 0.397 4.356 3.960 -0.000 0.000 0.292 18 G HA3 0.397 4.356 3.960 -0.000 0.000 0.292 18 G C -0.672 174.221 174.900 -0.011 0.000 1.484 18 G CA -0.389 44.691 45.100 -0.033 0.000 0.813 18 G HN -0.096 nan 8.290 nan 0.000 0.515 19 D N 0.225 120.619 120.400 -0.011 0.000 2.350 19 D HA -0.068 4.572 4.640 -0.000 0.000 0.216 19 D C 1.394 177.707 176.300 0.021 0.000 0.968 19 D CA 1.240 55.245 54.000 0.008 0.000 0.894 19 D CB 0.355 41.157 40.800 0.002 0.000 0.909 19 D HN 0.601 nan 8.370 nan 0.000 0.520 20 D N 0.151 120.552 120.400 0.002 0.000 2.339 20 D HA -0.006 4.634 4.640 -0.000 0.000 0.217 20 D C 0.420 176.746 176.300 0.042 0.000 1.050 20 D CA 0.129 54.135 54.000 0.009 0.000 0.856 20 D CB 0.212 40.986 40.800 -0.042 0.000 0.922 20 D HN 0.163 nan 8.370 nan 0.000 0.518 21 E N -0.009 120.228 120.200 0.063 0.000 2.281 21 E HA 0.620 4.970 4.350 -0.000 0.000 0.262 21 E C 0.002 176.708 176.600 0.176 0.000 0.933 21 E CA -1.015 55.473 56.400 0.148 0.000 0.809 21 E CB 2.488 32.290 29.700 0.170 0.000 1.242 21 E HN 0.162 nan 8.360 nan 0.000 0.418 22 I N -2.802 117.916 120.570 0.246 0.000 3.170 22 I HA 0.693 4.863 4.170 -0.000 0.000 0.312 22 I C -0.517 175.679 176.117 0.132 0.000 1.085 22 I CA -0.796 60.613 61.300 0.181 0.000 0.999 22 I CB 2.168 40.287 38.000 0.198 0.000 1.233 22 I HN 0.231 nan 8.210 nan 0.000 0.467 23 S N 1.024 116.748 115.700 0.040 0.000 2.599 23 S HA 0.894 5.364 4.470 -0.000 0.000 0.287 23 S C -1.035 173.554 174.600 -0.018 0.000 1.105 23 S CA -0.512 57.626 58.200 -0.104 0.000 0.899 23 S CB 1.903 65.055 63.200 -0.081 0.000 1.100 23 S HN 0.665 nan 8.310 nan 0.000 0.482 24 F N -1.364 118.667 119.950 0.136 0.000 2.741 24 F HA 0.662 5.189 4.527 -0.000 0.000 0.311 24 F C -1.487 174.371 175.800 0.097 0.000 1.149 24 F CA -1.185 56.863 58.000 0.080 0.000 0.930 24 F CB 0.494 39.512 39.000 0.031 0.000 1.312 24 F HN 0.328 nan 8.300 nan 0.000 0.450 25 D N 0.823 121.442 120.400 0.365 0.000 2.299 25 D HA 0.439 5.078 4.640 -0.000 0.000 0.243 25 D C -2.858 173.558 176.300 0.193 0.000 0.982 25 D CA -1.412 52.734 54.000 0.244 0.000 0.924 25 D CB 1.903 42.782 40.800 0.132 0.000 1.238 25 D HN 0.183 nan 8.370 nan 0.000 0.484 26 P HA -0.001 nan 4.420 nan 0.000 0.266 26 P C -0.055 177.235 177.300 -0.016 0.000 1.193 26 P CA 0.545 63.667 63.100 0.036 0.000 0.770 26 P CB 0.394 32.116 31.700 0.037 0.000 0.836 27 D N -1.550 118.800 120.400 -0.083 0.000 2.911 27 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 27 D C -0.061 176.187 176.300 -0.086 0.000 1.041 27 D CA 1.195 55.145 54.000 -0.083 0.000 1.013 27 D CB -1.247 39.525 40.800 -0.046 0.000 1.093 27 D HN 0.418 nan 8.370 nan 0.000 0.431 28 D N 0.009 120.354 120.400 -0.091 0.000 2.357 28 D HA 0.226 4.866 4.640 -0.000 0.000 0.242 28 D C 0.841 177.041 176.300 -0.166 0.000 1.153 28 D CA 0.051 54.000 54.000 -0.084 0.000 0.918 28 D CB 0.626 41.416 40.800 -0.017 0.000 1.181 28 D HN 0.042 nan 8.370 nan 0.000 0.435 29 I N 2.118 122.608 120.570 -0.132 0.000 2.377 29 I HA 0.277 4.447 4.170 -0.000 0.000 0.293 29 I C -0.057 175.957 176.117 -0.172 0.000 0.987 29 I CA -0.652 60.559 61.300 -0.149 0.000 1.185 29 I CB 0.970 38.914 38.000 -0.093 0.000 1.341 29 I HN 0.129 nan 8.210 nan 0.000 0.455 30 I N 5.646 126.084 120.570 -0.221 0.000 2.354 30 I HA 0.420 4.590 4.170 -0.000 0.000 0.292 30 I C 0.733 176.777 176.117 -0.122 0.000 0.989 30 I CA -0.120 61.042 61.300 -0.231 0.000 1.188 30 I CB 1.741 39.481 38.000 -0.433 0.000 1.342 30 I HN 0.671 nan 8.210 nan 0.000 0.457 31 T N 0.772 115.269 114.554 -0.095 0.000 2.910 31 T HA 0.511 4.860 4.350 -0.000 0.000 0.287 31 T C 0.119 174.805 174.700 -0.024 0.000 1.050 31 T CA -0.847 61.222 62.100 -0.051 0.000 1.011 31 T CB 0.897 69.730 68.868 -0.057 0.000 1.195 31 T HN 0.574 nan 8.240 nan 0.000 0.540 32 N N -0.168 118.528 118.700 -0.007 0.000 2.727 32 N HA -0.135 4.605 4.740 -0.000 0.000 0.249 32 N C -0.359 175.177 175.510 0.044 0.000 1.048 32 N CA 0.476 53.533 53.050 0.012 0.000 0.714 32 N CB -1.578 36.916 38.487 0.011 0.000 0.959 32 N HN 0.677 nan 8.380 nan 0.000 0.544 33 I N 0.542 121.146 120.570 0.057 0.000 2.692 33 I HA 0.002 4.172 4.170 -0.000 0.000 0.284 33 I C 0.723 176.819 176.117 -0.035 0.000 1.159 33 I CA 0.735 62.096 61.300 0.103 0.000 1.423 33 I CB 0.522 38.614 38.000 0.152 0.000 1.380 33 I HN 0.165 nan 8.210 nan 0.000 0.580 34 E N 6.607 126.769 120.200 -0.063 0.000 2.255 34 E HA 0.321 4.671 4.350 -0.000 0.000 0.256 34 E C -1.045 175.299 176.600 -0.427 0.000 0.887 34 E CA -0.524 55.768 56.400 -0.181 0.000 0.782 34 E CB 1.611 31.279 29.700 -0.054 0.000 1.214 34 E HN 0.487 nan 8.360 nan 0.000 0.417 35 M N 5.011 124.160 119.600 -0.752 0.000 3.011 35 M HA 0.195 4.674 4.480 -0.000 0.000 0.292 35 M C 1.204 177.243 176.300 -0.435 0.000 1.440 35 M CA 0.113 54.655 55.300 -1.264 0.000 1.552 35 M CB -0.510 31.325 32.600 -1.275 0.000 1.187 35 M HN 0.582 nan 8.290 nan 0.000 0.520 36 I N -0.977 119.485 120.570 -0.180 0.000 2.928 36 I HA 0.056 4.226 4.170 -0.000 0.000 0.266 36 I C 0.315 176.483 176.117 0.084 0.000 1.234 36 I CA 0.384 61.681 61.300 -0.006 0.000 1.483 36 I CB -0.293 37.732 38.000 0.041 0.000 1.097 36 I HN 0.530 nan 8.210 nan 0.000 0.455 37 D N -0.230 120.290 120.400 0.200 0.000 2.755 37 D HA -0.022 4.617 4.640 -0.000 0.000 0.277 37 D C -0.681 175.800 176.300 0.302 0.000 1.261 37 D CA -0.458 53.664 54.000 0.204 0.000 0.759 37 D CB 0.468 41.363 40.800 0.158 0.000 1.279 37 D HN -0.094 nan 8.370 nan 0.000 0.420 38 D N -0.197 120.307 120.400 0.173 0.000 2.378 38 D HA 0.011 4.651 4.640 -0.000 0.000 0.222 38 D C 1.521 177.771 176.300 -0.084 0.000 0.980 38 D CA 1.250 55.305 54.000 0.092 0.000 0.907 38 D CB 0.249 41.079 40.800 0.049 0.000 0.899 38 D HN 0.547 nan 8.370 nan 0.000 0.527 39 G N -0.180 108.573 108.800 -0.078 0.000 2.760 39 G HA2 0.043 4.003 3.960 -0.000 0.000 0.214 39 G HA3 0.043 4.003 3.960 -0.000 0.000 0.214 39 G C -0.232 174.293 174.900 -0.626 0.000 1.212 39 G CA -0.285 44.620 45.100 -0.325 0.000 0.858 39 G HN 0.057 nan 8.290 nan 0.000 0.611 40 W N -0.295 120.919 121.300 -0.143 0.000 2.529 40 W HA 0.695 5.354 4.660 -0.000 0.000 0.321 40 W C -1.059 175.434 176.519 -0.044 0.000 1.047 40 W CA -1.270 55.946 57.345 -0.215 0.000 1.216 40 W CB 1.249 30.624 29.460 -0.142 0.000 1.357 40 W HN -0.008 nan 8.180 nan 0.000 0.489 41 W N 1.792 122.804 121.300 -0.480 0.000 2.655 41 W HA 0.627 5.287 4.660 -0.000 0.000 0.358 41 W C -0.194 176.062 176.519 -0.439 0.000 1.100 41 W CA -2.289 54.749 57.345 -0.512 0.000 1.195 41 W CB 1.157 30.216 29.460 -0.668 0.000 1.403 41 W HN 0.099 nan 8.180 nan 0.000 0.589 42 R N 0.552 121.154 120.500 0.170 0.000 2.589 42 R HA 0.757 5.097 4.340 -0.000 0.000 0.293 42 R C -0.045 176.530 176.300 0.458 0.000 0.963 42 R CA -0.172 56.103 56.100 0.291 0.000 0.905 42 R CB 1.345 31.749 30.300 0.173 0.000 1.144 42 R HN 0.688 nan 8.270 nan 0.000 0.459 43 G N 1.005 110.100 108.800 0.492 0.000 2.489 43 G HA2 0.379 4.338 3.960 -0.000 0.000 0.305 43 G HA3 0.379 4.338 3.960 -0.000 0.000 0.305 43 G C -1.892 173.054 174.900 0.077 0.000 1.311 43 G CA -0.542 44.738 45.100 0.300 0.000 0.813 43 G HN 0.449 nan 8.290 nan 0.000 0.480 44 V N -0.756 119.096 119.914 -0.103 0.000 2.628 44 V HA 0.715 4.835 4.120 -0.000 0.000 0.306 44 V C -0.599 175.387 176.094 -0.181 0.000 1.045 44 V CA -0.627 61.497 62.300 -0.293 0.000 0.905 44 V CB 1.473 32.965 31.823 -0.552 0.000 0.997 44 V HN 1.052 nan 8.190 nan 0.000 0.436 45 C N 4.858 124.080 119.300 -0.129 0.000 2.716 45 C HA 0.489 4.948 4.460 -0.000 0.000 0.366 45 C C 0.221 175.203 174.990 -0.013 0.000 1.073 45 C CA -0.975 58.012 59.018 -0.052 0.000 1.260 45 C CB 0.311 28.072 27.740 0.035 0.000 1.755 45 C HN 1.026 nan 8.230 nan 0.000 0.475 46 K N 4.197 124.589 120.400 -0.014 0.000 3.278 46 K HA -0.211 4.109 4.320 -0.000 0.000 0.270 46 K C 1.088 177.703 176.600 0.025 0.000 0.955 46 K CA 1.103 57.397 56.287 0.012 0.000 0.723 46 K CB -1.446 31.075 32.500 0.035 0.000 1.382 46 K HN 1.836 nan 8.250 nan 0.000 0.461 47 G N -0.382 108.423 108.800 0.009 0.000 2.184 47 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.264 47 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.264 47 G C -0.093 174.892 174.900 0.142 0.000 0.975 47 G CA 0.455 45.601 45.100 0.076 0.000 0.642 47 G HN 0.258 nan 8.290 nan 0.000 0.536 48 R N -0.246 120.295 120.500 0.068 0.000 2.346 48 R HA 0.581 4.920 4.340 -0.000 0.000 0.311 48 R C -0.924 175.419 176.300 0.072 0.000 0.983 48 R CA -0.780 55.409 56.100 0.148 0.000 0.880 48 R CB 0.719 31.088 30.300 0.115 0.000 1.100 48 R HN 0.217 nan 8.270 nan 0.000 0.453 49 Y N 0.207 120.557 120.300 0.084 0.000 2.328 49 Y HA 0.626 5.176 4.550 -0.000 0.000 0.337 49 Y C 1.094 177.068 175.900 0.123 0.000 1.008 49 Y CA -0.124 58.037 58.100 0.102 0.000 1.129 49 Y CB 2.048 40.554 38.460 0.076 0.000 1.185 49 Y HN 0.830 nan 8.280 nan 0.000 0.476 50 G N 1.619 110.582 108.800 0.273 0.000 2.325 50 G HA2 0.334 4.293 3.960 -0.000 0.000 0.295 50 G HA3 0.334 4.293 3.960 -0.000 0.000 0.295 50 G C -1.993 173.110 174.900 0.339 0.000 1.274 50 G CA -1.152 44.102 45.100 0.257 0.000 0.857 50 G HN 0.472 nan 8.290 nan 0.000 0.499 51 L N 0.217 121.607 121.223 0.280 0.000 2.399 51 L HA 0.862 5.202 4.340 -0.000 0.000 0.265 51 L C -0.051 177.120 176.870 0.502 0.000 1.089 51 L CA -0.683 54.341 54.840 0.307 0.000 0.802 51 L CB 1.191 43.316 42.059 0.111 0.000 1.180 51 L HN 0.725 nan 8.230 nan 0.000 0.454 52 F N -0.032 120.160 119.950 0.402 0.000 2.713 52 F HA 0.608 5.135 4.527 -0.000 0.000 0.311 52 F C -3.048 172.679 175.800 -0.122 0.000 1.141 52 F CA -2.910 55.184 58.000 0.157 0.000 0.939 52 F CB 0.626 39.735 39.000 0.182 0.000 1.325 52 F HN 0.094 nan 8.300 nan 0.000 0.453 53 P HA 0.293 nan 4.420 nan 0.000 0.276 53 P C 0.211 177.204 177.300 -0.512 0.000 1.253 53 P CA 0.244 62.760 63.100 -0.973 0.000 0.766 53 P CB 1.343 32.347 31.700 -1.160 0.000 0.845 54 A N 4.987 127.286 122.820 -0.868 0.000 1.940 54 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 54 A C 1.706 178.940 177.584 -0.585 0.000 1.176 54 A CA 1.761 53.109 52.037 -1.148 0.000 0.631 54 A CB -1.108 16.741 19.000 -1.918 0.000 0.814 54 A HN 0.635 nan 8.150 nan 0.000 0.446 55 N N -1.723 116.776 118.700 -0.334 0.000 2.571 55 N HA -0.107 4.633 4.740 -0.000 0.000 0.189 55 N C 0.504 176.102 175.510 0.146 0.000 1.154 55 N CA 0.769 53.766 53.050 -0.090 0.000 0.907 55 N CB -0.478 37.977 38.487 -0.053 0.000 0.977 55 N HN 0.522 nan 8.380 nan 0.000 0.449 56 Y N 0.709 120.998 120.300 -0.018 0.000 2.468 56 Y HA 0.254 4.804 4.550 -0.000 0.000 0.268 56 Y C 1.001 176.876 175.900 -0.041 0.000 1.177 56 Y CA -0.736 57.470 58.100 0.176 0.000 1.265 56 Y CB 0.309 38.996 38.460 0.379 0.000 1.103 56 Y HN 0.017 nan 8.280 nan 0.000 0.522 57 V N -2.759 117.150 119.914 -0.009 0.000 3.130 57 V HA 0.619 4.739 4.120 -0.000 0.000 0.310 57 V C -0.948 175.073 176.094 -0.121 0.000 1.158 57 V CA -1.220 60.987 62.300 -0.154 0.000 1.029 57 V CB 2.622 34.371 31.823 -0.122 0.000 1.057 57 V HN 0.009 nan 8.190 nan 0.000 0.436 58 E N 1.836 121.965 120.200 -0.119 0.000 2.216 58 E HA 0.528 4.878 4.350 -0.000 0.000 0.260 58 E C -1.027 175.568 176.600 -0.008 0.000 0.880 58 E CA -0.842 55.521 56.400 -0.062 0.000 0.765 58 E CB 1.752 31.395 29.700 -0.094 0.000 1.174 58 E HN 0.837 nan 8.360 nan 0.000 0.417 59 L N 4.132 125.396 121.223 0.068 0.000 2.559 59 L HA 0.114 4.453 4.340 -0.000 0.000 0.282 59 L C 0.492 177.378 176.870 0.027 0.000 1.232 59 L CA 0.838 55.732 54.840 0.089 0.000 0.885 59 L CB 0.188 42.328 42.059 0.135 0.000 1.131 59 L HN 0.526 nan 8.230 nan 0.000 0.498 60 R N 3.101 123.608 120.500 0.013 0.000 2.603 60 R HA 0.193 4.532 4.340 -0.000 0.000 0.280 60 R C -1.027 175.268 176.300 -0.009 0.000 1.185 60 R CA -0.516 55.579 56.100 -0.008 0.000 1.039 60 R CB 1.302 31.585 30.300 -0.029 0.000 1.247 60 R HN 0.696 nan 8.270 nan 0.000 0.413 61 Q N 0.000 119.796 119.800 -0.006 0.000 2.315 61 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 61 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 61 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 61 Q HN 0.000 nan 8.270 nan 0.000 0.481