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 3kbx_1_E DATA FIRST_RESID 4 DATA SEQUENCE AADTPTAccF SYTSRQIPQN FIADYFETSS QcSKPGVIFL TKRSRQVcAD DATA SEQUENCE PSEEWVQKYX SDLELS 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.560 177.584 -0.041 0.000 1.274 4 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 4 A CB 0.000 18.967 19.000 -0.054 0.000 0.831 5 A N 2.321 125.122 122.820 -0.032 0.000 2.528 5 A HA 0.645 4.965 4.320 0.000 0.000 0.306 5 A C -0.208 177.364 177.584 -0.020 0.000 1.042 5 A CA 0.662 52.682 52.037 -0.028 0.000 0.950 5 A CB 0.389 19.375 19.000 -0.025 0.000 1.374 5 A HN 1.936 nan 8.150 nan 0.000 0.387 6 D N 0.055 120.444 120.400 -0.018 0.000 2.954 6 D HA -0.135 4.505 4.640 0.000 0.000 0.200 6 D C 0.545 176.838 176.300 -0.011 0.000 1.022 6 D CA 2.330 56.323 54.000 -0.012 0.000 1.003 6 D CB -1.332 39.462 40.800 -0.010 0.000 1.073 6 D HN 1.420 nan 8.370 nan 0.000 0.438 7 T N -2.101 112.443 114.554 -0.017 0.000 2.881 7 T HA 0.709 5.059 4.350 0.000 0.000 0.278 7 T C -2.053 172.640 174.700 -0.011 0.000 0.982 7 T CA -1.260 60.830 62.100 -0.015 0.000 0.989 7 T CB 1.434 70.287 68.868 -0.025 0.000 1.058 7 T HN -0.199 nan 8.240 nan 0.000 0.529 8 P HA 0.270 nan 4.420 nan 0.000 0.267 8 P C -0.616 176.685 177.300 0.002 0.000 1.200 8 P CA -0.250 62.855 63.100 0.007 0.000 0.772 8 P CB 0.154 31.864 31.700 0.016 0.000 0.855 9 T N 1.554 116.116 114.554 0.014 0.000 2.771 9 T HA 0.548 4.899 4.350 0.000 0.000 0.281 9 T C -0.030 174.695 174.700 0.041 0.000 0.982 9 T CA -0.433 61.675 62.100 0.013 0.000 0.978 9 T CB 1.057 69.932 68.868 0.012 0.000 0.930 9 T HN 0.463 nan 8.240 nan 0.000 0.447 10 A N 2.434 125.297 122.820 0.072 0.000 2.450 10 A HA 0.512 4.832 4.320 0.000 0.000 0.255 10 A C 0.255 177.868 177.584 0.048 0.000 1.096 10 A CA -0.422 51.680 52.037 0.108 0.000 0.778 10 A CB -0.253 18.895 19.000 0.247 0.000 1.031 10 A HN 0.958 nan 8.150 nan 0.000 0.494 11 c N 1.222 119.802 118.600 -0.034 0.000 2.707 11 c HA 0.611 5.181 4.570 0.000 0.000 0.313 11 c C 0.032 173.917 174.090 -0.342 0.000 1.209 11 c CA -0.612 55.585 56.329 -0.221 0.000 1.635 11 c CB 1.255 43.562 42.510 -0.337 0.000 2.206 11 c HN 0.872 nan 8.230 nan 0.000 0.485 12 c N 1.987 120.299 118.600 -0.480 0.000 2.298 12 c HA 0.523 5.093 4.570 0.000 0.000 0.323 12 c C 0.466 174.123 174.090 -0.720 0.000 1.284 12 c CA -0.261 55.799 56.329 -0.448 0.000 1.577 12 c CB -0.696 41.653 42.510 -0.268 0.000 2.249 12 c HN 0.922 nan 8.230 nan 0.000 0.497 13 F N 1.517 121.340 119.950 -0.212 0.000 2.706 13 F HA 0.204 4.731 4.527 0.000 0.000 0.308 13 F C 1.327 176.943 175.800 -0.307 0.000 1.095 13 F CA 0.083 57.954 58.000 -0.214 0.000 1.244 13 F CB 0.141 39.074 39.000 -0.112 0.000 1.063 13 F HN 0.604 nan 8.300 nan 0.000 0.582 14 S N -1.417 114.115 115.700 -0.280 0.000 2.550 14 S HA 0.670 5.140 4.470 0.000 0.000 0.270 14 S C -1.502 172.866 174.600 -0.387 0.000 1.145 14 S CA -0.701 57.308 58.200 -0.318 0.000 0.852 14 S CB 1.487 64.647 63.200 -0.068 0.000 1.119 14 S HN 0.007 nan 8.310 nan 0.000 0.465 15 Y N 0.376 120.712 120.300 0.059 0.000 2.446 15 Y HA 0.646 5.196 4.550 0.000 0.000 0.345 15 Y C 1.153 177.114 175.900 0.103 0.000 0.984 15 Y CA -0.873 57.268 58.100 0.068 0.000 1.058 15 Y CB 1.511 40.002 38.460 0.052 0.000 1.220 15 Y HN 0.839 nan 8.280 nan 0.000 0.455 16 T N 0.527 115.258 114.554 0.295 0.000 2.788 16 T HA 0.051 4.401 4.350 0.000 0.000 0.333 16 T C 1.167 176.023 174.700 0.260 0.000 1.090 16 T CA 0.980 63.229 62.100 0.248 0.000 1.094 16 T CB 0.336 69.370 68.868 0.277 0.000 0.999 16 T HN 0.925 nan 8.240 nan 0.000 0.549 17 S N 2.600 118.407 115.700 0.179 0.000 2.665 17 S HA 0.243 4.713 4.470 0.000 0.000 0.240 17 S C 0.586 175.229 174.600 0.073 0.000 1.081 17 S CA -0.551 57.741 58.200 0.152 0.000 0.887 17 S CB 0.113 63.376 63.200 0.104 0.000 0.805 17 S HN 0.717 nan 8.310 nan 0.000 0.486 18 R N 2.967 123.480 120.500 0.021 0.000 2.458 18 R HA 0.101 4.441 4.340 0.000 0.000 0.303 18 R C 0.180 176.332 176.300 -0.247 0.000 1.013 18 R CA 0.050 56.096 56.100 -0.089 0.000 1.026 18 R CB 0.123 30.394 30.300 -0.049 0.000 0.948 18 R HN 0.646 nan 8.270 nan 0.000 0.417 19 Q N 3.006 122.469 119.800 -0.563 0.000 2.300 19 Q HA 0.018 4.358 4.340 0.000 0.000 0.280 19 Q C -0.631 174.899 176.000 -0.784 0.000 1.033 19 Q CA -0.188 54.842 55.803 -1.289 0.000 0.903 19 Q CB 0.552 28.388 28.738 -1.502 0.000 1.195 19 Q HN 0.353 nan 8.270 nan 0.000 0.386 20 I N 7.126 127.263 120.570 -0.722 0.000 2.575 20 I HA 0.200 4.370 4.170 0.000 0.000 0.285 20 I C -2.041 173.942 176.117 -0.225 0.000 1.085 20 I CA -2.379 58.783 61.300 -0.230 0.000 1.403 20 I CB 0.708 38.743 38.000 0.058 0.000 1.409 20 I HN 0.641 nan 8.210 nan 0.000 0.557 21 P HA -0.030 nan 4.420 nan 0.000 0.262 21 P C 0.355 177.401 177.300 -0.424 0.000 1.199 21 P CA 0.070 62.826 63.100 -0.574 0.000 0.763 21 P CB 0.379 31.285 31.700 -1.324 0.000 0.790 22 Q N 4.545 124.147 119.800 -0.330 0.000 2.234 22 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 22 Q C 1.374 177.140 176.000 -0.390 0.000 0.980 22 Q CA 1.685 57.103 55.803 -0.641 0.000 0.869 22 Q CB -0.165 28.139 28.738 -0.724 0.000 0.912 22 Q HN 0.432 nan 8.270 nan 0.000 0.436 23 N N -0.471 118.071 118.700 -0.263 0.000 2.494 23 N HA -0.129 4.611 4.740 0.000 0.000 0.182 23 N C 1.165 176.748 175.510 0.122 0.000 1.076 23 N CA 0.722 53.719 53.050 -0.088 0.000 0.908 23 N CB -0.513 37.943 38.487 -0.052 0.000 0.967 23 N HN 0.389 nan 8.380 nan 0.000 0.449 24 F N 1.005 120.905 119.950 -0.082 0.000 2.456 24 F HA 0.209 4.736 4.527 0.000 0.000 0.298 24 F C 1.132 176.916 175.800 -0.026 0.000 1.104 24 F CA -0.197 57.779 58.000 -0.039 0.000 1.435 24 F CB 0.274 39.262 39.000 -0.021 0.000 1.078 24 F HN -0.118 nan 8.300 nan 0.000 0.546 25 I N 0.216 120.854 120.570 0.114 0.000 2.474 25 I HA 0.100 4.270 4.170 0.000 0.000 0.287 25 I C 0.835 177.000 176.117 0.079 0.000 1.048 25 I CA -0.039 61.305 61.300 0.074 0.000 1.383 25 I CB 1.624 39.583 38.000 -0.068 0.000 1.412 25 I HN -0.058 nan 8.210 nan 0.000 0.531 26 A N 3.751 126.652 122.820 0.135 0.000 2.211 26 A HA 0.262 4.582 4.320 0.000 0.000 0.208 26 A C 0.287 177.969 177.584 0.164 0.000 1.250 26 A CA 0.400 52.510 52.037 0.121 0.000 0.935 26 A CB 0.360 19.424 19.000 0.107 0.000 0.982 26 A HN 0.720 nan 8.150 nan 0.000 0.490 27 D N -3.522 117.025 120.400 0.246 0.000 2.809 27 D HA 0.448 5.088 4.640 0.000 0.000 0.336 27 D C -1.553 175.034 176.300 0.478 0.000 1.367 27 D CA 0.055 54.242 54.000 0.311 0.000 0.815 27 D CB 0.945 41.872 40.800 0.212 0.000 1.381 27 D HN 0.273 nan 8.370 nan 0.000 0.471 28 Y N -0.936 119.481 120.300 0.195 0.000 2.788 28 Y HA 0.699 5.249 4.550 0.000 0.000 0.335 28 Y C -1.921 174.049 175.900 0.117 0.000 1.287 28 Y CA -1.270 56.866 58.100 0.061 0.000 1.068 28 Y CB 1.083 39.536 38.460 -0.011 0.000 1.340 28 Y HN 0.407 nan 8.280 nan 0.000 0.449 29 F N -1.307 118.329 119.950 -0.523 0.000 2.769 29 F HA 0.592 5.119 4.527 0.000 0.000 0.313 29 F C -1.892 173.756 175.800 -0.253 0.000 1.146 29 F CA -1.267 56.338 58.000 -0.658 0.000 0.934 29 F CB 1.160 39.924 39.000 -0.393 0.000 1.283 29 F HN 0.655 nan 8.300 nan 0.000 0.443 30 E N 1.143 121.377 120.200 0.057 0.000 2.318 30 E HA 0.477 4.827 4.350 0.000 0.000 0.265 30 E C -0.354 176.357 176.600 0.184 0.000 1.069 30 E CA -0.637 55.782 56.400 0.032 0.000 0.893 30 E CB 1.540 31.276 29.700 0.059 0.000 1.076 30 E HN 0.754 nan 8.360 nan 0.000 0.414 31 T N -1.575 113.015 114.554 0.059 0.000 2.902 31 T HA 0.204 4.554 4.350 0.000 0.000 0.280 31 T C 0.551 175.294 174.700 0.070 0.000 0.992 31 T CA -0.903 61.270 62.100 0.121 0.000 1.015 31 T CB 1.563 70.437 68.868 0.011 0.000 1.044 31 T HN 0.301 nan 8.240 nan 0.000 0.520 32 S N 0.361 116.095 115.700 0.057 0.000 2.558 32 S HA 0.066 4.536 4.470 0.000 0.000 0.287 32 S C 1.657 176.259 174.600 0.004 0.000 1.321 32 S CA -0.037 58.174 58.200 0.019 0.000 1.048 32 S CB -0.048 63.157 63.200 0.007 0.000 0.844 32 S HN 1.006 nan 8.310 nan 0.000 0.512 33 S N 3.067 118.769 115.700 0.002 0.000 2.522 33 S HA -0.037 4.433 4.470 0.000 0.000 0.227 33 S C 1.449 176.048 174.600 -0.001 0.000 0.986 33 S CA 0.546 58.746 58.200 -0.001 0.000 0.929 33 S CB -0.263 62.937 63.200 0.001 0.000 0.769 33 S HN 0.816 nan 8.310 nan 0.000 0.529 34 Q N 0.094 119.894 119.800 -0.000 0.000 2.297 34 Q HA 0.105 4.445 4.340 0.000 0.000 0.204 34 Q C 0.443 176.445 176.000 0.004 0.000 0.962 34 Q CA 0.370 56.175 55.803 0.004 0.000 0.879 34 Q CB -0.239 28.502 28.738 0.006 0.000 0.947 34 Q HN 0.581 nan 8.270 nan 0.000 0.462 35 c N 0.842 119.434 118.600 -0.014 0.000 2.689 35 c HA -0.004 4.566 4.570 0.000 0.000 0.409 35 c C 2.142 176.217 174.090 -0.025 0.000 1.293 35 c CA 0.027 56.331 56.329 -0.043 0.000 2.136 35 c CB 0.719 43.161 42.510 -0.113 0.000 2.719 35 c HN 0.530 nan 8.230 nan 0.000 0.644 36 S N 0.580 116.276 115.700 -0.006 0.000 2.515 36 S HA -0.015 4.455 4.470 0.000 0.000 0.231 36 S C 0.169 174.776 174.600 0.012 0.000 0.987 36 S CA 0.797 59.019 58.200 0.037 0.000 0.936 36 S CB -0.239 63.036 63.200 0.124 0.000 0.766 36 S HN 0.832 nan 8.310 nan 0.000 0.528 37 K N 1.393 121.761 120.400 -0.053 0.000 2.501 37 K HA 0.532 4.852 4.320 0.000 0.000 0.252 37 K C -3.304 173.286 176.600 -0.017 0.000 0.934 37 K CA -2.277 53.999 56.287 -0.019 0.000 0.797 37 K CB 1.837 34.320 32.500 -0.030 0.000 1.270 37 K HN -0.042 nan 8.250 nan 0.000 0.431 38 P HA 0.242 nan 4.420 nan 0.000 0.271 38 P C -0.565 176.780 177.300 0.076 0.000 1.218 38 P CA -0.368 62.743 63.100 0.019 0.000 0.780 38 P CB 0.950 32.647 31.700 -0.006 0.000 0.901 39 G N -0.034 108.774 108.800 0.012 0.000 2.673 39 G HA2 0.523 4.483 3.960 0.000 0.000 0.292 39 G HA3 0.523 4.483 3.960 0.000 0.000 0.292 39 G C -1.871 172.956 174.900 -0.122 0.000 1.450 39 G CA -0.490 44.630 45.100 0.033 0.000 0.837 39 G HN 0.361 nan 8.290 nan 0.000 0.505 40 V N 0.837 120.627 119.914 -0.207 0.000 2.628 40 V HA 0.615 4.735 4.120 0.000 0.000 0.306 40 V C -0.290 175.494 176.094 -0.518 0.000 1.045 40 V CA -0.701 61.356 62.300 -0.405 0.000 0.905 40 V CB 1.831 33.324 31.823 -0.550 0.000 0.997 40 V HN 0.642 nan 8.190 nan 0.000 0.436 41 I N 4.023 124.154 120.570 -0.733 0.000 2.411 41 I HA 0.424 4.594 4.170 0.000 0.000 0.284 41 I C -0.931 174.893 176.117 -0.488 0.000 1.012 41 I CA -0.137 60.793 61.300 -0.617 0.000 1.119 41 I CB 1.169 38.675 38.000 -0.824 0.000 1.261 41 I HN 0.393 nan 8.210 nan 0.000 0.448 42 F N 6.181 126.131 119.950 0.001 0.000 2.384 42 F HA 0.405 4.932 4.527 0.000 0.000 0.338 42 F C 0.052 175.915 175.800 0.106 0.000 1.103 42 F CA -0.575 57.495 58.000 0.116 0.000 1.157 42 F CB 1.017 40.134 39.000 0.196 0.000 1.167 42 F HN 0.251 nan 8.300 nan 0.000 0.529 43 L N 3.063 124.488 121.223 0.337 0.000 2.307 43 L HA 0.581 4.921 4.340 0.000 0.000 0.284 43 L C 0.173 177.173 176.870 0.217 0.000 1.023 43 L CA -0.171 54.806 54.840 0.229 0.000 0.810 43 L CB 1.277 43.451 42.059 0.192 0.000 1.231 43 L HN 0.763 nan 8.230 nan 0.000 0.423 44 T N 0.626 115.279 114.554 0.165 0.000 2.862 44 T HA 0.361 4.711 4.350 0.000 0.000 0.276 44 T C 0.871 175.621 174.700 0.083 0.000 0.974 44 T CA -0.534 61.645 62.100 0.133 0.000 0.966 44 T CB 0.814 69.739 68.868 0.096 0.000 1.072 44 T HN 0.664 nan 8.240 nan 0.000 0.538 45 K N -0.424 120.007 120.400 0.051 0.000 2.365 45 K HA 0.075 4.395 4.320 0.000 0.000 0.199 45 K C 2.074 178.671 176.600 -0.004 0.000 1.045 45 K CA 0.598 56.900 56.287 0.026 0.000 0.962 45 K CB 0.025 32.536 32.500 0.018 0.000 0.759 45 K HN 0.422 nan 8.250 nan 0.000 0.469 46 R N -0.148 120.337 120.500 -0.026 0.000 2.359 46 R HA 0.126 4.466 4.340 0.000 0.000 0.231 46 R C 0.089 176.392 176.300 0.004 0.000 0.913 46 R CA 0.159 56.242 56.100 -0.028 0.000 1.075 46 R CB 0.462 30.722 30.300 -0.066 0.000 1.087 46 R HN -0.007 nan 8.270 nan 0.000 0.515 47 S N 0.407 116.125 115.700 0.029 0.000 3.171 47 S HA -0.159 4.311 4.470 0.000 0.000 0.279 47 S C 0.217 174.851 174.600 0.057 0.000 1.294 47 S CA 0.709 58.939 58.200 0.049 0.000 1.077 47 S CB -0.952 62.271 63.200 0.038 0.000 1.298 47 S HN 0.392 nan 8.310 nan 0.000 0.666 48 R N 2.450 122.983 120.500 0.054 0.000 2.438 48 R HA 0.414 4.754 4.340 0.000 0.000 0.287 48 R C 0.082 176.440 176.300 0.098 0.000 1.077 48 R CA 0.520 56.659 56.100 0.065 0.000 1.034 48 R CB 0.371 30.702 30.300 0.052 0.000 0.993 48 R HN 0.439 nan 8.270 nan 0.000 0.459 49 Q N 2.267 122.125 119.800 0.097 0.000 2.271 49 Q HA 0.473 4.813 4.340 0.000 0.000 0.258 49 Q C -1.109 174.957 176.000 0.111 0.000 0.936 49 Q CA -0.932 54.936 55.803 0.109 0.000 0.909 49 Q CB 2.310 31.104 28.738 0.093 0.000 1.253 49 Q HN 0.320 nan 8.270 nan 0.000 0.440 50 V N 1.886 121.886 119.914 0.143 0.000 2.588 50 V HA 0.264 4.384 4.120 0.000 0.000 0.304 50 V C -0.364 175.812 176.094 0.137 0.000 1.042 50 V CA -0.894 61.507 62.300 0.167 0.000 0.877 50 V CB 1.961 33.939 31.823 0.258 0.000 0.996 50 V HN 0.920 nan 8.190 nan 0.000 0.425 51 c N 4.428 123.092 118.600 0.106 0.000 2.585 51 c HA 0.757 5.327 4.570 0.000 0.000 0.406 51 c C 0.868 175.093 174.090 0.225 0.000 1.312 51 c CA 0.010 56.391 56.329 0.087 0.000 1.924 51 c CB -0.292 42.237 42.510 0.032 0.000 2.578 51 c HN 1.037 nan 8.230 nan 0.000 0.580 52 A N 2.707 125.639 122.820 0.188 0.000 2.435 52 A HA 0.692 5.012 4.320 0.000 0.000 0.296 52 A C -1.077 176.477 177.584 -0.050 0.000 1.147 52 A CA -0.361 51.783 52.037 0.180 0.000 0.775 52 A CB 0.939 20.035 19.000 0.161 0.000 1.340 52 A HN 0.725 nan 8.150 nan 0.000 0.427 53 D N 0.071 120.228 120.400 -0.405 0.000 2.232 53 D HA 0.484 5.124 4.640 0.000 0.000 0.242 53 D C -1.920 174.072 176.300 -0.514 0.000 1.093 53 D CA -1.796 51.707 54.000 -0.830 0.000 0.845 53 D CB 1.609 41.880 40.800 -0.881 0.000 1.124 53 D HN 0.054 nan 8.370 nan 0.000 0.467 54 P HA -0.040 nan 4.420 nan 0.000 0.229 54 P C 0.931 178.072 177.300 -0.265 0.000 1.160 54 P CA 0.581 63.500 63.100 -0.301 0.000 0.777 54 P CB 0.157 31.733 31.700 -0.207 0.000 0.814 55 S N -1.748 113.792 115.700 -0.267 0.000 2.660 55 S HA 0.043 4.513 4.470 0.000 0.000 0.223 55 S C 0.565 175.051 174.600 -0.191 0.000 0.963 55 S CA -0.044 58.040 58.200 -0.194 0.000 0.932 55 S CB -0.800 62.302 63.200 -0.163 0.000 0.775 55 S HN 0.127 nan 8.310 nan 0.000 0.531 56 E N 1.155 121.193 120.200 -0.271 0.000 2.204 56 E HA 0.196 4.546 4.350 0.000 0.000 0.276 56 E C 0.787 177.210 176.600 -0.295 0.000 0.974 56 E CA -0.353 55.895 56.400 -0.254 0.000 0.815 56 E CB 1.245 30.760 29.700 -0.309 0.000 1.119 56 E HN 0.593 nan 8.360 nan 0.000 0.393 57 E N 4.519 124.633 120.200 -0.144 0.000 2.058 57 E HA -0.232 4.118 4.350 0.000 0.000 0.194 57 E C 1.625 178.140 176.600 -0.141 0.000 0.997 57 E CA 1.409 57.748 56.400 -0.101 0.000 0.801 57 E CB -0.309 29.383 29.700 -0.013 0.000 0.746 57 E HN 0.780 nan 8.360 nan 0.000 0.450 58 W N 2.418 123.587 121.300 -0.218 0.000 2.425 58 W HA -0.048 4.612 4.660 0.000 0.000 0.277 58 W C 1.964 178.158 176.519 -0.542 0.000 1.231 58 W CA 1.035 58.133 57.345 -0.412 0.000 1.248 58 W CB -0.797 28.354 29.460 -0.516 0.000 1.117 58 W HN 0.118 nan 8.180 nan 0.000 0.568 59 V N 1.580 120.801 119.914 -1.154 0.000 2.591 59 V HA -0.209 3.911 4.120 0.000 0.000 0.249 59 V C 2.453 178.381 176.094 -0.276 0.000 1.053 59 V CA 2.178 63.976 62.300 -0.836 0.000 1.068 59 V CB -0.446 30.830 31.823 -0.910 0.000 0.689 59 V HN 0.196 nan 8.190 nan 0.000 0.462 60 Q N 0.220 119.853 119.800 -0.278 0.000 2.084 60 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 60 Q C 2.431 178.389 176.000 -0.070 0.000 0.978 60 Q CA 2.179 57.891 55.803 -0.152 0.000 0.844 60 Q CB -0.309 28.350 28.738 -0.132 0.000 0.898 60 Q HN 0.658 nan 8.270 nan 0.000 0.426 61 K N -0.203 120.178 120.400 -0.032 0.000 2.057 61 K HA -0.124 4.196 4.320 0.000 0.000 0.207 61 K C 0.319 177.024 176.600 0.176 0.000 1.049 61 K CA 0.686 57.014 56.287 0.069 0.000 0.931 61 K CB -0.029 32.537 32.500 0.110 0.000 0.714 61 K HN 0.036 nan 8.250 nan 0.000 0.440 65 D N 2.075 122.484 120.400 0.015 0.000 2.263 65 D HA 0.174 4.814 4.640 0.000 0.000 0.208 65 D C 1.727 178.037 176.300 0.015 0.000 0.971 65 D CA 1.081 55.089 54.000 0.013 0.000 0.867 65 D CB -0.222 40.580 40.800 0.004 0.000 0.929 65 D HN 0.489 nan 8.370 nan 0.000 0.492 66 L N 0.422 121.659 121.223 0.024 0.000 2.209 66 L HA -0.047 4.293 4.340 0.000 0.000 0.207 66 L C 2.320 179.259 176.870 0.115 0.000 1.094 66 L CA 0.667 55.554 54.840 0.079 0.000 0.790 66 L CB -0.012 42.132 42.059 0.143 0.000 0.932 66 L HN -0.118 nan 8.230 nan 0.000 0.447 67 E N 0.710 120.974 120.200 0.108 0.000 2.017 67 E HA -0.087 4.263 4.350 0.000 0.000 0.193 67 E C 0.962 177.605 176.600 0.072 0.000 0.997 67 E CA 0.708 57.176 56.400 0.114 0.000 0.804 67 E CB -0.382 29.382 29.700 0.106 0.000 0.757 67 E HN 0.374 nan 8.360 nan 0.000 0.448 68 L N 2.375 123.628 121.223 0.050 0.000 2.565 68 L HA 0.026 4.366 4.340 0.000 0.000 0.275 68 L C 0.614 177.505 176.870 0.036 0.000 1.137 68 L CA -0.152 54.710 54.840 0.036 0.000 0.915 68 L CB -0.717 41.358 42.059 0.026 0.000 1.232 68 L HN 0.170 nan 8.230 nan 0.000 0.473 69 S N 0.000 115.721 115.700 0.036 0.000 2.498 69 S HA 0.000 4.470 4.470 0.000 0.000 0.327 69 S CA 0.000 58.221 58.200 0.035 0.000 1.107 69 S CB 0.000 63.216 63.200 0.027 0.000 0.593 69 S HN 0.000 nan 8.310 nan 0.000 0.517