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 1fjl_1_A DATA FIRST_RESID 0 DATA SEQUENCE KQRRSRTTFS ASQLDELERA FERTQYPDIY TREELAQRTN LTEARIQVWF DATA SEQUENCE QNRRARLRKQ HTSVS 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.600 176.600 -0.000 0.000 0.988 0 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 0 K CB 0.000 32.500 32.500 0.000 0.000 1.064 1 Q N 4.007 123.807 119.800 -0.000 0.000 2.313 1 Q HA 0.150 4.490 4.340 -0.000 0.000 0.266 1 Q C -0.107 175.893 176.000 0.000 0.000 0.989 1 Q CA 0.141 55.943 55.803 -0.001 0.000 0.890 1 Q CB 0.930 29.667 28.738 -0.002 0.000 1.200 1 Q HN 0.480 nan 8.270 nan 0.000 0.396 2 R N 1.237 121.737 120.500 0.000 0.000 2.875 2 R HA 0.522 4.862 4.340 -0.000 0.000 0.251 2 R C -0.522 175.778 176.300 0.000 0.000 1.123 2 R CA -1.125 54.976 56.100 0.002 0.000 1.064 2 R CB 1.147 31.449 30.300 0.003 0.000 1.205 2 R HN 0.447 nan 8.270 nan 0.000 0.503 3 R N 1.249 121.750 120.500 0.002 0.000 2.489 3 R HA 0.077 4.417 4.340 -0.000 0.000 0.287 3 R C -0.648 175.649 176.300 -0.006 0.000 1.053 3 R CA 0.019 56.118 56.100 -0.002 0.000 1.036 3 R CB 0.624 30.926 30.300 0.002 0.000 0.966 3 R HN 0.675 nan 8.270 nan 0.000 0.432 4 S N 3.262 118.955 115.700 -0.013 0.000 2.559 4 S HA -0.008 4.462 4.470 -0.000 0.000 0.282 4 S C 0.073 174.659 174.600 -0.024 0.000 1.336 4 S CA -0.080 58.109 58.200 -0.018 0.000 1.037 4 S CB 0.363 63.548 63.200 -0.025 0.000 0.853 4 S HN 0.529 nan 8.310 nan 0.000 0.523 5 R N 1.490 121.976 120.500 -0.022 0.000 2.537 5 R HA 0.121 4.460 4.340 -0.000 0.000 0.280 5 R C 0.093 176.349 176.300 -0.073 0.000 1.058 5 R CA 0.184 56.270 56.100 -0.023 0.000 1.057 5 R CB 0.067 30.364 30.300 -0.005 0.000 0.973 5 R HN 0.484 nan 8.270 nan 0.000 0.438 6 T N 2.113 116.594 114.554 -0.123 0.000 2.856 6 T HA 0.172 4.522 4.350 -0.000 0.000 0.292 6 T C 0.274 174.721 174.700 -0.422 0.000 0.980 6 T CA -0.460 61.464 62.100 -0.293 0.000 1.091 6 T CB 1.183 69.816 68.868 -0.392 0.000 0.936 6 T HN 0.619 nan 8.240 nan 0.000 0.503 7 T N 1.035 115.358 114.554 -0.385 0.000 2.758 7 T HA 0.643 4.993 4.350 -0.000 0.000 0.285 7 T C -0.519 173.970 174.700 -0.353 0.000 0.981 7 T CA -0.797 61.149 62.100 -0.256 0.000 0.965 7 T CB -0.028 68.778 68.868 -0.103 0.000 0.927 7 T HN 0.288 nan 8.240 nan 0.000 0.448 8 F N 2.433 122.386 119.950 0.005 0.000 2.394 8 F HA 0.510 5.037 4.527 -0.000 0.000 0.340 8 F C 1.421 177.203 175.800 -0.030 0.000 1.105 8 F CA -0.798 57.186 58.000 -0.027 0.000 1.124 8 F CB 1.320 40.293 39.000 -0.046 0.000 1.145 8 F HN 0.807 nan 8.300 nan 0.000 0.505 9 S N 1.634 117.401 115.700 0.112 0.000 2.632 9 S HA 0.520 4.990 4.470 -0.000 0.000 0.267 9 S C 1.087 175.715 174.600 0.047 0.000 1.276 9 S CA -0.369 57.864 58.200 0.054 0.000 0.998 9 S CB 1.456 64.668 63.200 0.022 0.000 0.953 9 S HN 0.830 nan 8.310 nan 0.000 0.547 10 A N 1.532 124.368 122.820 0.026 0.000 1.978 10 A HA -0.063 4.257 4.320 -0.000 0.000 0.220 10 A C 2.433 180.012 177.584 -0.010 0.000 1.170 10 A CA 2.086 54.128 52.037 0.009 0.000 0.636 10 A CB -1.503 17.501 19.000 0.008 0.000 0.810 10 A HN 0.977 nan 8.150 nan 0.000 0.448 11 S N -0.866 114.829 115.700 -0.007 0.000 2.355 11 S HA -0.206 4.264 4.470 -0.000 0.000 0.222 11 S C 2.152 176.730 174.600 -0.037 0.000 1.031 11 S CA 1.615 59.804 58.200 -0.018 0.000 0.993 11 S CB -0.346 62.848 63.200 -0.010 0.000 0.859 11 S HN 0.701 nan 8.310 nan 0.000 0.453 12 Q N 0.235 120.019 119.800 -0.027 0.000 2.119 12 Q HA 0.032 4.372 4.340 -0.000 0.000 0.201 12 Q C 2.292 178.191 176.000 -0.169 0.000 0.972 12 Q CA 1.351 57.123 55.803 -0.051 0.000 0.847 12 Q CB -0.264 28.498 28.738 0.039 0.000 0.903 12 Q HN 0.501 nan 8.270 nan 0.000 0.433 13 L N 0.377 121.515 121.223 -0.142 0.000 2.093 13 L HA -0.200 4.139 4.340 -0.000 0.000 0.208 13 L C 1.990 178.732 176.870 -0.214 0.000 1.085 13 L CA 1.245 55.939 54.840 -0.243 0.000 0.755 13 L CB -0.263 41.739 42.059 -0.095 0.000 0.904 13 L HN 0.258 nan 8.230 nan 0.000 0.435 14 D N -0.187 120.141 120.400 -0.120 0.000 2.117 14 D HA -0.241 4.399 4.640 -0.000 0.000 0.198 14 D C 2.066 178.304 176.300 -0.104 0.000 0.982 14 D CA 0.932 54.881 54.000 -0.085 0.000 0.828 14 D CB 0.258 41.031 40.800 -0.044 0.000 0.967 14 D HN 0.169 nan 8.370 nan 0.000 0.464 15 E N -0.224 119.902 120.200 -0.123 0.000 2.072 15 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 15 E C 2.081 178.582 176.600 -0.164 0.000 0.985 15 E CA 0.902 57.239 56.400 -0.106 0.000 0.801 15 E CB -0.269 29.379 29.700 -0.086 0.000 0.750 15 E HN 0.362 nan 8.360 nan 0.000 0.452 16 L N 0.243 121.242 121.223 -0.374 0.000 2.046 16 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 16 L C 2.552 179.118 176.870 -0.507 0.000 1.077 16 L CA 1.598 56.018 54.840 -0.701 0.000 0.747 16 L CB -0.341 40.740 42.059 -1.630 0.000 0.896 16 L HN 0.180 nan 8.230 nan 0.000 0.432 17 E N 0.400 120.414 120.200 -0.310 0.000 2.106 17 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 17 E C 2.241 178.906 176.600 0.109 0.000 0.984 17 E CA 1.203 57.616 56.400 0.022 0.000 0.806 17 E CB 0.055 29.777 29.700 0.037 0.000 0.750 17 E HN 0.233 nan 8.360 nan 0.000 0.458 18 R N -0.197 120.326 120.500 0.038 0.000 2.115 18 R HA 0.010 4.350 4.340 -0.000 0.000 0.230 18 R C 2.270 178.633 176.300 0.105 0.000 1.111 18 R CA 1.006 57.143 56.100 0.063 0.000 0.976 18 R CB -0.270 30.046 30.300 0.028 0.000 0.870 18 R HN 0.198 nan 8.270 nan 0.000 0.445 19 A N 0.772 123.673 122.820 0.134 0.000 1.897 19 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 19 A C 1.884 179.686 177.584 0.362 0.000 1.181 19 A CA 0.760 52.938 52.037 0.234 0.000 0.620 19 A CB -0.516 18.677 19.000 0.321 0.000 0.821 19 A HN 0.299 nan 8.150 nan 0.000 0.443 20 F N 1.049 121.137 119.950 0.229 0.000 2.161 20 F HA -0.151 4.376 4.527 0.000 0.000 0.300 20 F C 2.098 177.990 175.800 0.153 0.000 1.089 20 F CA 2.098 60.253 58.000 0.259 0.000 1.282 20 F CB -0.297 38.780 39.000 0.128 0.000 1.010 20 F HN 0.355 nan 8.300 nan 0.000 0.485 21 E N -0.401 119.879 120.200 0.133 0.000 2.153 21 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 21 E C 2.523 179.112 176.600 -0.018 0.000 0.988 21 E CA 1.514 57.924 56.400 0.017 0.000 0.811 21 E CB -0.161 29.582 29.700 0.073 0.000 0.746 21 E HN 0.450 nan 8.360 nan 0.000 0.466 22 R N 0.475 120.993 120.500 0.029 0.000 2.075 22 R HA 0.069 4.409 4.340 -0.000 0.000 0.226 22 R C 1.352 177.652 176.300 -0.000 0.000 1.114 22 R CA 1.573 57.686 56.100 0.022 0.000 0.972 22 R CB -0.284 30.044 30.300 0.048 0.000 0.869 22 R HN 0.080 nan 8.270 nan 0.000 0.437 23 T N -1.078 113.483 114.554 0.011 0.000 3.172 23 T HA 0.275 4.625 4.350 -0.000 0.000 0.320 23 T C -0.298 174.391 174.700 -0.018 0.000 1.085 23 T CA -0.509 61.585 62.100 -0.010 0.000 1.052 23 T CB 1.674 70.561 68.868 0.031 0.000 1.107 23 T HN 0.438 nan 8.240 nan 0.000 0.458 24 Q N 2.572 122.254 119.800 -0.197 0.000 2.424 24 Q HA 0.114 4.454 4.340 -0.000 0.000 0.204 24 Q C -0.472 175.325 176.000 -0.339 0.000 0.933 24 Q CA 0.746 56.355 55.803 -0.323 0.000 0.929 24 Q CB 0.422 28.786 28.738 -0.622 0.000 1.037 24 Q HN 0.698 nan 8.270 nan 0.000 0.511 25 Y N 1.123 121.444 120.300 0.036 0.000 2.495 25 Y HA 0.253 4.803 4.550 0.000 0.000 0.362 25 Y C -2.132 173.707 175.900 -0.101 0.000 0.956 25 Y CA -2.803 55.289 58.100 -0.013 0.000 1.127 25 Y CB 0.566 39.026 38.460 -0.001 0.000 1.173 25 Y HN 0.009 nan 8.280 nan 0.000 0.639 26 P HA -0.018 nan 4.420 nan 0.000 0.262 26 P C -0.133 177.085 177.300 -0.136 0.000 1.199 26 P CA 0.120 63.092 63.100 -0.213 0.000 0.763 26 P CB 1.084 32.459 31.700 -0.541 0.000 0.790 27 D N 2.488 122.857 120.400 -0.052 0.000 2.372 27 D HA -0.081 4.559 4.640 -0.000 0.000 0.243 27 D C 1.316 177.538 176.300 -0.131 0.000 1.297 27 D CA -0.517 53.452 54.000 -0.052 0.000 0.958 27 D CB 0.227 41.043 40.800 0.028 0.000 1.114 27 D HN 0.190 nan 8.370 nan 0.000 0.496 28 I N -0.568 119.855 120.570 -0.246 0.000 2.286 28 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 28 I C 1.436 177.326 176.117 -0.378 0.000 1.115 28 I CA 1.418 62.502 61.300 -0.360 0.000 1.392 28 I CB -0.436 37.278 38.000 -0.476 0.000 1.065 28 I HN 0.467 nan 8.210 nan 0.000 0.418 29 Y N 0.501 120.791 120.300 -0.016 0.000 2.200 29 Y HA -0.171 4.379 4.550 -0.000 0.000 0.290 29 Y C 2.693 178.584 175.900 -0.016 0.000 1.137 29 Y CA 1.782 59.875 58.100 -0.011 0.000 1.163 29 Y CB -1.655 36.800 38.460 -0.008 0.000 0.988 29 Y HN 0.107 nan 8.280 nan 0.000 0.518 30 T N 0.304 114.907 114.554 0.082 0.000 2.652 30 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 30 T C 1.979 176.671 174.700 -0.013 0.000 1.039 30 T CA 1.687 63.803 62.100 0.027 0.000 1.153 30 T CB -0.271 68.585 68.868 -0.020 0.000 0.863 30 T HN 0.276 nan 8.240 nan 0.000 0.428 31 R N 0.974 121.430 120.500 -0.074 0.000 2.091 31 R HA -0.086 4.254 4.340 -0.000 0.000 0.238 31 R C 2.540 178.837 176.300 -0.004 0.000 1.136 31 R CA 1.356 57.419 56.100 -0.061 0.000 0.959 31 R CB -0.265 29.978 30.300 -0.095 0.000 0.856 31 R HN 0.560 nan 8.270 nan 0.000 0.437 32 E N 0.082 120.275 120.200 -0.012 0.000 2.150 32 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 32 E C 2.374 178.995 176.600 0.035 0.000 0.985 32 E CA 1.455 57.863 56.400 0.013 0.000 0.814 32 E CB 0.014 29.720 29.700 0.009 0.000 0.752 32 E HN 0.580 nan 8.360 nan 0.000 0.466 33 E N 1.707 121.934 120.200 0.045 0.000 2.047 33 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 33 E C 1.993 178.616 176.600 0.039 0.000 0.987 33 E CA 0.842 57.270 56.400 0.047 0.000 0.799 33 E CB -0.935 28.797 29.700 0.054 0.000 0.752 33 E HN 0.144 nan 8.360 nan 0.000 0.449 34 L N -0.133 121.116 121.223 0.043 0.000 2.042 34 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 34 L C 3.115 180.010 176.870 0.041 0.000 1.076 34 L CA 1.314 56.183 54.840 0.048 0.000 0.749 34 L CB -0.399 41.710 42.059 0.083 0.000 0.893 34 L HN 0.493 nan 8.230 nan 0.000 0.432 35 A N -0.813 122.034 122.820 0.045 0.000 1.908 35 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 35 A C 2.241 179.843 177.584 0.030 0.000 1.181 35 A CA 2.007 54.070 52.037 0.043 0.000 0.627 35 A CB -0.670 18.354 19.000 0.041 0.000 0.818 35 A HN 0.438 nan 8.150 nan 0.000 0.445 36 Q N -0.630 119.187 119.800 0.028 0.000 2.002 36 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 36 Q C 2.435 178.446 176.000 0.017 0.000 0.988 36 Q CA 1.730 57.546 55.803 0.022 0.000 0.843 36 Q CB -0.660 28.093 28.738 0.024 0.000 0.908 36 Q HN 0.826 nan 8.270 nan 0.000 0.420 37 R N 0.368 120.879 120.500 0.017 0.000 2.103 37 R HA -0.141 4.199 4.340 -0.000 0.000 0.242 37 R C 2.730 179.033 176.300 0.005 0.000 1.142 37 R CA 1.977 58.084 56.100 0.011 0.000 0.960 37 R CB -0.782 29.524 30.300 0.010 0.000 0.858 37 R HN 0.681 nan 8.270 nan 0.000 0.439 38 T N -3.592 110.966 114.554 0.007 0.000 3.051 38 T HA 0.064 4.414 4.350 -0.000 0.000 0.255 38 T C 1.024 175.730 174.700 0.009 0.000 1.085 38 T CA 0.856 62.958 62.100 0.004 0.000 1.109 38 T CB -0.266 68.602 68.868 0.001 0.000 0.921 38 T HN 0.538 nan 8.240 nan 0.000 0.488 39 N N 0.032 118.740 118.700 0.013 0.000 2.869 39 N HA -0.087 4.653 4.740 -0.000 0.000 0.249 39 N C -0.047 175.469 175.510 0.010 0.000 1.104 39 N CA 1.025 54.080 53.050 0.009 0.000 0.760 39 N CB -2.493 35.995 38.487 0.002 0.000 1.108 39 N HN 0.652 nan 8.380 nan 0.000 0.555 40 L N 0.492 121.731 121.223 0.026 0.000 2.358 40 L HA 0.774 5.114 4.340 -0.000 0.000 0.268 40 L C 1.570 178.465 176.870 0.042 0.000 1.032 40 L CA -0.192 54.669 54.840 0.035 0.000 0.805 40 L CB 1.732 43.844 42.059 0.088 0.000 1.253 40 L HN 0.550 nan 8.230 nan 0.000 0.452 41 T N -3.412 111.167 114.554 0.043 0.000 2.882 41 T HA 0.068 4.418 4.350 -0.000 0.000 0.287 41 T C 0.771 175.510 174.700 0.065 0.000 1.014 41 T CA -0.542 61.583 62.100 0.042 0.000 1.049 41 T CB 1.309 70.196 68.868 0.032 0.000 1.001 41 T HN 0.712 nan 8.240 nan 0.000 0.525 42 E N 0.702 120.933 120.200 0.053 0.000 2.268 42 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 42 E C 2.075 178.723 176.600 0.079 0.000 0.995 42 E CA 1.070 57.506 56.400 0.060 0.000 0.836 42 E CB -0.509 29.207 29.700 0.027 0.000 0.763 42 E HN 0.816 nan 8.360 nan 0.000 0.491 43 A N 1.562 124.424 122.820 0.069 0.000 1.902 43 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 43 A C 2.162 179.818 177.584 0.120 0.000 1.181 43 A CA 1.055 53.137 52.037 0.076 0.000 0.623 43 A CB -0.313 18.719 19.000 0.054 0.000 0.818 43 A HN 0.069 nan 8.150 nan 0.000 0.443 44 R N -0.281 120.302 120.500 0.139 0.000 2.115 44 R HA -0.027 4.313 4.340 -0.000 0.000 0.230 44 R C 1.881 178.377 176.300 0.327 0.000 1.111 44 R CA 0.870 57.099 56.100 0.215 0.000 0.976 44 R CB -0.846 29.564 30.300 0.184 0.000 0.870 44 R HN 0.518 nan 8.270 nan 0.000 0.445 45 I N 0.972 121.711 120.570 0.281 0.000 2.179 45 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 45 I C 2.454 178.844 176.117 0.454 0.000 1.088 45 I CA 1.226 62.743 61.300 0.362 0.000 1.357 45 I CB -1.280 36.874 38.000 0.258 0.000 1.051 45 I HN 0.217 nan 8.210 nan 0.000 0.409 46 Q N 0.600 120.565 119.800 0.275 0.000 2.096 46 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 46 Q C 2.346 178.495 176.000 0.249 0.000 0.982 46 Q CA 1.775 57.715 55.803 0.228 0.000 0.850 46 Q CB 0.119 28.926 28.738 0.116 0.000 0.901 46 Q HN 0.324 nan 8.270 nan 0.000 0.422 47 V N -0.318 119.728 119.914 0.220 0.000 2.358 47 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 47 V C 1.712 177.888 176.094 0.137 0.000 1.047 47 V CA 1.855 64.252 62.300 0.161 0.000 1.035 47 V CB -0.708 31.203 31.823 0.145 0.000 0.658 47 V HN 0.597 nan 8.190 nan 0.000 0.452 48 W N 0.273 121.613 121.300 0.066 0.000 2.335 48 W HA -0.224 4.436 4.660 -0.000 0.000 0.311 48 W C 2.156 178.545 176.519 -0.217 0.000 1.213 48 W CA 1.716 58.983 57.345 -0.130 0.000 1.274 48 W CB -0.400 28.898 29.460 -0.270 0.000 1.148 48 W HN 0.250 nan 8.180 nan 0.000 0.498 49 F N 0.771 120.784 119.950 0.105 0.000 2.171 49 F HA -0.239 4.288 4.527 0.000 0.000 0.300 49 F C 2.574 178.235 175.800 -0.232 0.000 1.090 49 F CA 2.180 60.144 58.000 -0.059 0.000 1.293 49 F CB -1.065 38.025 39.000 0.150 0.000 1.013 49 F HN -0.037 nan 8.300 nan 0.000 0.486 50 Q N -0.039 119.777 119.800 0.027 0.000 2.030 50 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 50 Q C 2.032 177.922 176.000 -0.183 0.000 0.986 50 Q CA 1.638 57.419 55.803 -0.035 0.000 0.843 50 Q CB -0.331 28.412 28.738 0.008 0.000 0.904 50 Q HN 0.316 nan 8.270 nan 0.000 0.420 51 N N 0.286 118.818 118.700 -0.279 0.000 2.223 51 N HA -0.150 4.590 4.740 -0.000 0.000 0.185 51 N C 1.670 176.844 175.510 -0.560 0.000 1.016 51 N CA 0.932 53.764 53.050 -0.363 0.000 0.863 51 N CB -0.172 38.104 38.487 -0.353 0.000 0.983 51 N HN 0.067 nan 8.380 nan 0.000 0.429 52 R N 1.727 121.685 120.500 -0.903 0.000 2.073 52 R HA 0.082 4.422 4.340 -0.000 0.000 0.234 52 R C 1.953 177.808 176.300 -0.743 0.000 1.134 52 R CA 1.340 56.725 56.100 -1.192 0.000 0.952 52 R CB -0.253 28.797 30.300 -2.083 0.000 0.850 52 R HN 0.179 nan 8.270 nan 0.000 0.433 53 R N -0.392 119.855 120.500 -0.422 0.000 2.152 53 R HA -0.018 4.322 4.340 -0.000 0.000 0.232 53 R C 2.090 178.307 176.300 -0.140 0.000 1.117 53 R CA 1.214 57.245 56.100 -0.116 0.000 0.981 53 R CB -0.305 29.975 30.300 -0.034 0.000 0.870 53 R HN 0.291 nan 8.270 nan 0.000 0.451 54 A N 0.913 123.619 122.820 -0.191 0.000 1.970 54 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 54 A C 2.106 179.586 177.584 -0.174 0.000 1.170 54 A CA 0.621 52.569 52.037 -0.148 0.000 0.645 54 A CB -0.267 18.652 19.000 -0.135 0.000 0.816 54 A HN 0.138 nan 8.150 nan 0.000 0.447 55 R N -0.809 119.543 120.500 -0.247 0.000 2.075 55 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 55 R C 2.037 178.207 176.300 -0.217 0.000 1.126 55 R CA 1.499 57.461 56.100 -0.231 0.000 0.963 55 R CB -0.372 29.746 30.300 -0.303 0.000 0.858 55 R HN 0.448 nan 8.270 nan 0.000 0.435 56 L N 1.338 122.413 121.223 -0.247 0.000 2.017 56 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 56 L C 2.232 178.853 176.870 -0.415 0.000 1.073 56 L CA 1.790 56.447 54.840 -0.305 0.000 0.745 56 L CB -0.307 41.660 42.059 -0.155 0.000 0.894 56 L HN 0.072 nan 8.230 nan 0.000 0.432 57 R N -0.351 120.013 120.500 -0.226 0.000 2.092 57 R HA -0.141 4.199 4.340 -0.000 0.000 0.231 57 R C 2.395 178.649 176.300 -0.077 0.000 1.119 57 R CA 1.678 57.699 56.100 -0.132 0.000 0.970 57 R CB -0.636 29.631 30.300 -0.055 0.000 0.864 57 R HN 0.445 nan 8.270 nan 0.000 0.440 58 K N 1.423 121.772 120.400 -0.085 0.000 2.148 58 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 58 K C 1.905 178.495 176.600 -0.018 0.000 1.050 58 K CA 1.297 57.557 56.287 -0.045 0.000 0.942 58 K CB -0.521 31.945 32.500 -0.058 0.000 0.724 58 K HN 0.369 nan 8.250 nan 0.000 0.446 59 Q N -0.717 119.061 119.800 -0.037 0.000 2.083 59 Q HA -0.099 4.241 4.340 -0.000 0.000 0.198 59 Q C 2.084 178.177 176.000 0.155 0.000 0.969 59 Q CA 1.496 57.320 55.803 0.034 0.000 0.838 59 Q CB -0.145 28.604 28.738 0.019 0.000 0.900 59 Q HN 0.859 nan 8.270 nan 0.000 0.436 60 H N 0.224 119.293 119.070 -0.000 0.000 2.321 60 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 60 H C 2.591 177.921 175.328 0.003 0.000 1.087 60 H CA 1.506 57.557 56.048 0.005 0.000 1.319 60 H CB 0.060 29.829 29.762 0.012 0.000 1.379 60 H HN 0.396 nan 8.280 nan 0.000 0.501 61 T N -1.381 113.252 114.554 0.132 0.000 2.788 61 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 61 T C 2.273 177.000 174.700 0.045 0.000 1.044 61 T CA 1.299 63.439 62.100 0.067 0.000 1.139 61 T CB -0.539 68.355 68.868 0.042 0.000 0.867 61 T HN 0.233 nan 8.240 nan 0.000 0.454 62 S N 1.541 117.268 115.700 0.044 0.000 2.351 62 S HA -0.151 4.319 4.470 -0.000 0.000 0.220 62 S C 2.276 176.892 174.600 0.027 0.000 1.035 62 S CA 2.108 60.326 58.200 0.029 0.000 1.031 62 S CB -0.901 62.314 63.200 0.025 0.000 0.928 62 S HN 0.743 nan 8.310 nan 0.000 0.433 63 V N 0.038 119.973 119.914 0.036 0.000 2.809 63 V HA 0.156 4.276 4.120 -0.000 0.000 0.256 63 V C 1.229 177.329 176.094 0.010 0.000 1.080 63 V CA 0.909 63.222 62.300 0.021 0.000 1.102 63 V CB -1.063 30.774 31.823 0.023 0.000 0.705 63 V HN 0.393 nan 8.190 nan 0.000 0.475 64 S N 0.000 115.708 115.700 0.013 0.000 0.000 64 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 64 S CA 0.000 58.202 58.200 0.004 0.000 0.000 64 S CB 0.000 63.204 63.200 0.007 0.000 0.000 64 S HN 0.000 nan 8.310 nan 0.000 0.000