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 1tgx_1_C DATA FIRST_RESID 1 DATA SEQUENCE LKcNQLIPPF WKTcPKGKNL cYKMTMRAAP MVPVKRGcID VcPKSSLLIK DATA SEQUENCE YMccNTDKcN 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.926 176.870 0.094 0.000 1.165 1 L CA 0.000 54.878 54.840 0.064 0.000 0.813 1 L CB 0.000 42.094 42.059 0.059 0.000 0.961 2 K N 3.959 124.421 120.400 0.104 0.000 2.221 2 K HA 0.869 5.188 4.320 -0.002 0.000 0.258 2 K C -1.361 175.328 176.600 0.148 0.000 0.944 2 K CA -0.560 55.828 56.287 0.167 0.000 0.823 2 K CB 1.754 34.355 32.500 0.169 0.000 1.113 2 K HN 0.617 nan 8.250 nan 0.000 0.431 3 c N 1.279 119.983 118.600 0.174 0.000 2.889 3 c HA 0.440 5.009 4.570 -0.002 0.000 0.307 3 c C -0.283 173.902 174.090 0.160 0.000 1.251 3 c CA -1.301 55.106 56.329 0.130 0.000 1.593 3 c CB 1.463 44.026 42.510 0.090 0.000 2.104 3 c HN 0.796 nan 8.230 nan 0.000 0.476 4 N N 1.652 120.422 118.700 0.117 0.000 2.483 4 N HA 0.480 5.219 4.740 -0.002 0.000 0.269 4 N C -0.490 175.064 175.510 0.072 0.000 1.209 4 N CA -0.049 53.082 53.050 0.135 0.000 0.969 4 N CB 0.772 39.320 38.487 0.101 0.000 1.173 4 N HN 0.815 nan 8.380 nan 0.000 0.475 5 Q N -0.697 119.162 119.800 0.098 0.000 2.544 5 Q HA 0.441 4.780 4.340 -0.002 0.000 0.291 5 Q C 0.167 176.230 176.000 0.105 0.000 1.068 5 Q CA -0.838 54.987 55.803 0.036 0.000 0.785 5 Q CB 1.099 29.827 28.738 -0.017 0.000 1.481 5 Q HN 0.294 nan 8.270 nan 0.000 0.430 6 L N 0.236 121.494 121.223 0.059 0.000 2.109 6 L HA 0.094 4.433 4.340 -0.002 0.000 0.207 6 L C 1.231 178.203 176.870 0.170 0.000 1.086 6 L CA 0.881 55.794 54.840 0.122 0.000 0.760 6 L CB -0.217 41.874 42.059 0.053 0.000 0.910 6 L HN 0.627 nan 8.230 nan 0.000 0.437 7 I N -3.593 116.948 120.570 -0.049 0.000 2.676 7 I HA 0.463 4.632 4.170 -0.002 0.000 0.309 7 I C -2.476 173.164 176.117 -0.794 0.000 0.990 7 I CA -2.788 58.347 61.300 -0.275 0.000 1.168 7 I CB 0.827 38.728 38.000 -0.165 0.000 1.343 7 I HN -0.295 nan 8.210 nan 0.000 0.482 8 P HA 0.082 nan 4.420 nan 0.000 0.264 8 P C -1.968 174.984 177.300 -0.580 0.000 1.183 8 P CA -0.724 61.658 63.100 -1.197 0.000 0.763 8 P CB -0.200 31.110 31.700 -0.649 0.000 0.807 9 P HA 0.022 nan 4.420 nan 0.000 0.247 9 P C -0.202 177.060 177.300 -0.064 0.000 1.225 9 P CA 0.178 63.117 63.100 -0.268 0.000 0.768 9 P CB -0.223 31.369 31.700 -0.180 0.000 1.020 10 F N -3.179 116.777 119.950 0.011 0.000 2.699 10 F HA -0.147 4.380 4.527 -0.001 0.000 0.343 10 F C 0.568 176.467 175.800 0.164 0.000 0.633 10 F CA 0.889 58.934 58.000 0.075 0.000 1.365 10 F CB -2.479 36.580 39.000 0.099 0.000 1.795 10 F HN 0.313 nan 8.300 nan 0.000 0.304 11 W N 1.313 122.665 121.300 0.087 0.000 3.075 11 W HA 0.695 5.355 4.660 -0.002 0.000 0.334 11 W C -0.937 175.593 176.519 0.019 0.000 1.243 11 W CA -0.698 56.680 57.345 0.055 0.000 1.170 11 W CB 1.463 30.958 29.460 0.057 0.000 1.452 11 W HN 0.077 nan 8.180 nan 0.000 0.572 12 K N -0.071 120.376 120.400 0.077 0.000 2.617 12 K HA 0.601 4.920 4.320 -0.002 0.000 0.293 12 K C -1.390 175.298 176.600 0.146 0.000 1.034 12 K CA -0.759 55.416 56.287 -0.187 0.000 0.884 12 K CB 1.686 34.071 32.500 -0.191 0.000 1.541 12 K HN 0.242 nan 8.250 nan 0.000 0.409 13 T N 1.042 115.640 114.554 0.073 0.000 2.795 13 T HA 0.365 4.714 4.350 -0.002 0.000 0.282 13 T C -0.283 174.460 174.700 0.071 0.000 0.980 13 T CA -0.535 61.648 62.100 0.137 0.000 1.012 13 T CB 0.500 69.454 68.868 0.143 0.000 0.936 13 T HN 0.561 nan 8.240 nan 0.000 0.457 14 c N 5.037 123.684 118.600 0.079 0.000 2.605 14 c HA 0.424 4.993 4.570 -0.002 0.000 0.404 14 c C -1.543 172.574 174.090 0.045 0.000 1.284 14 c CA -1.182 55.182 56.329 0.060 0.000 2.199 14 c CB -0.392 42.159 42.510 0.068 0.000 2.647 14 c HN 0.680 nan 8.230 nan 0.000 0.604 15 P HA 0.158 nan 4.420 nan 0.000 0.274 15 P C -0.399 176.917 177.300 0.026 0.000 1.246 15 P CA -0.364 62.751 63.100 0.025 0.000 0.795 15 P CB 0.423 32.134 31.700 0.019 0.000 1.006 16 K N 1.101 121.513 120.400 0.021 0.000 2.451 16 K HA 0.252 4.570 4.320 -0.002 0.000 0.280 16 K C 1.430 178.039 176.600 0.015 0.000 1.020 16 K CA 1.306 57.604 56.287 0.018 0.000 1.008 16 K CB -0.140 32.368 32.500 0.014 0.000 0.917 16 K HN 0.833 nan 8.250 nan 0.000 0.478 17 G N 3.571 112.380 108.800 0.014 0.000 2.345 17 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.218 17 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.218 17 G C -0.083 174.824 174.900 0.012 0.000 1.058 17 G CA -0.219 44.887 45.100 0.009 0.000 0.632 17 G HN 0.513 nan 8.290 nan 0.000 0.508 18 K N 2.063 122.476 120.400 0.021 0.000 2.229 18 K HA 0.298 4.617 4.320 -0.002 0.000 0.247 18 K C 0.359 176.983 176.600 0.040 0.000 1.117 18 K CA 0.022 56.327 56.287 0.029 0.000 1.036 18 K CB 0.191 32.714 32.500 0.039 0.000 1.654 18 K HN 0.473 nan 8.250 nan 0.000 0.405 19 N N 3.384 122.104 118.700 0.034 0.000 2.380 19 N HA 0.084 4.823 4.740 -0.002 0.000 0.255 19 N C -0.574 174.964 175.510 0.047 0.000 1.158 19 N CA -0.177 52.896 53.050 0.039 0.000 0.878 19 N CB 0.247 38.751 38.487 0.028 0.000 1.138 19 N HN 0.284 nan 8.380 nan 0.000 0.509 20 L N -0.211 121.050 121.223 0.063 0.000 2.422 20 L HA 0.492 4.831 4.340 -0.002 0.000 0.264 20 L C -0.711 176.236 176.870 0.129 0.000 0.984 20 L CA -0.973 53.916 54.840 0.082 0.000 0.819 20 L CB 2.478 44.581 42.059 0.073 0.000 1.330 20 L HN -0.037 nan 8.230 nan 0.000 0.410 21 c N 1.720 120.397 118.600 0.128 0.000 2.405 21 c HA 0.667 5.236 4.570 -0.002 0.000 0.365 21 c C -0.328 173.888 174.090 0.210 0.000 1.233 21 c CA -0.555 55.859 56.329 0.141 0.000 2.230 21 c CB 0.190 42.751 42.510 0.085 0.000 2.443 21 c HN 0.655 nan 8.230 nan 0.000 0.556 22 Y N -0.024 120.318 120.300 0.069 0.000 2.609 22 Y HA 0.787 5.336 4.550 -0.002 0.000 0.342 22 Y C -0.892 175.062 175.900 0.090 0.000 1.058 22 Y CA -1.517 56.637 58.100 0.090 0.000 1.055 22 Y CB 1.200 39.732 38.460 0.120 0.000 1.292 22 Y HN 0.601 nan 8.280 nan 0.000 0.476 23 K N 3.468 123.902 120.400 0.057 0.000 2.535 23 K HA 0.450 4.769 4.320 -0.002 0.000 0.251 23 K C -1.986 174.670 176.600 0.094 0.000 0.942 23 K CA -0.802 55.456 56.287 -0.049 0.000 0.798 23 K CB 2.187 34.669 32.500 -0.030 0.000 1.267 23 K HN 1.047 nan 8.250 nan 0.000 0.434 24 M N 3.659 123.273 119.600 0.023 0.000 2.268 24 M HA 0.371 4.850 4.480 -0.002 0.000 0.344 24 M C -0.982 175.235 176.300 -0.139 0.000 1.106 24 M CA -0.053 55.158 55.300 -0.148 0.000 1.010 24 M CB 1.592 34.064 32.600 -0.213 0.000 1.649 24 M HN 0.796 nan 8.290 nan 0.000 0.443 25 T N 1.713 116.170 114.554 -0.161 0.000 2.841 25 T HA 0.519 4.868 4.350 -0.002 0.000 0.296 25 T C -0.438 174.200 174.700 -0.103 0.000 1.166 25 T CA -1.090 60.950 62.100 -0.100 0.000 1.007 25 T CB 1.458 70.291 68.868 -0.058 0.000 1.253 25 T HN 0.739 nan 8.240 nan 0.000 0.511 26 M N 1.806 121.366 119.600 -0.066 0.000 2.200 26 M HA 0.327 4.806 4.480 -0.002 0.000 0.355 26 M C 1.823 178.101 176.300 -0.038 0.000 1.283 26 M CA -0.561 54.710 55.300 -0.049 0.000 1.124 26 M CB 1.136 33.717 32.600 -0.032 0.000 1.625 26 M HN 0.799 nan 8.290 nan 0.000 0.463 27 R N 2.638 123.120 120.500 -0.030 0.000 2.105 27 R HA -0.141 4.198 4.340 -0.002 0.000 0.239 27 R C 1.624 177.916 176.300 -0.013 0.000 1.135 27 R CA 2.023 58.112 56.100 -0.018 0.000 0.967 27 R CB -0.040 30.255 30.300 -0.009 0.000 0.861 27 R HN 0.872 nan 8.270 nan 0.000 0.442 28 A N -0.461 122.351 122.820 -0.013 0.000 2.206 28 A HA 0.220 4.539 4.320 -0.002 0.000 0.211 28 A C 0.882 178.459 177.584 -0.011 0.000 1.158 28 A CA 0.942 52.973 52.037 -0.010 0.000 0.761 28 A CB 0.150 19.146 19.000 -0.008 0.000 0.801 28 A HN 0.359 nan 8.150 nan 0.000 0.473 29 A N 0.193 123.004 122.820 -0.015 0.000 3.317 29 A HA 0.562 4.881 4.320 -0.002 0.000 0.307 29 A C -1.486 176.088 177.584 -0.018 0.000 1.003 29 A CA -0.721 51.307 52.037 -0.015 0.000 0.882 29 A CB 0.437 19.428 19.000 -0.015 0.000 1.136 29 A HN 0.163 nan 8.150 nan 0.000 0.488 30 P HA -0.106 nan 4.420 nan 0.000 0.230 30 P C 0.841 178.131 177.300 -0.017 0.000 1.158 30 P CA 0.806 63.896 63.100 -0.016 0.000 0.769 30 P CB 0.093 31.787 31.700 -0.011 0.000 0.807 31 M N -0.908 118.682 119.600 -0.017 0.000 2.502 31 M HA 0.108 4.587 4.480 -0.002 0.000 0.243 31 M C 0.489 176.778 176.300 -0.019 0.000 1.130 31 M CA -0.006 55.284 55.300 -0.018 0.000 1.055 31 M CB -0.433 32.157 32.600 -0.016 0.000 1.457 31 M HN -0.270 nan 8.290 nan 0.000 0.488 32 V N 3.757 123.660 119.914 -0.019 0.000 2.304 32 V HA 0.324 4.443 4.120 -0.002 0.000 0.278 32 V C -2.155 173.926 176.094 -0.022 0.000 1.018 32 V CA -1.570 60.719 62.300 -0.018 0.000 0.814 32 V CB 1.046 32.861 31.823 -0.014 0.000 1.021 32 V HN 0.129 nan 8.190 nan 0.000 0.440 33 P HA 0.235 nan 4.420 nan 0.000 0.276 33 P C 0.550 177.836 177.300 -0.023 0.000 1.230 33 P CA 0.034 63.116 63.100 -0.030 0.000 0.776 33 P CB 2.350 34.031 31.700 -0.033 0.000 0.888 34 V N 2.676 122.573 119.914 -0.029 0.000 2.795 34 V HA 0.085 4.204 4.120 -0.002 0.000 0.243 34 V C 0.995 177.089 176.094 -0.000 0.000 1.069 34 V CA 1.455 63.746 62.300 -0.015 0.000 1.089 34 V CB -0.516 31.293 31.823 -0.023 0.000 0.756 34 V HN 0.562 nan 8.190 nan 0.000 0.471 35 K N 0.067 120.463 120.400 -0.007 0.000 2.498 35 K HA 0.700 5.019 4.320 -0.002 0.000 0.254 35 K C -0.866 175.636 176.600 -0.163 0.000 0.933 35 K CA -0.652 55.635 56.287 -0.000 0.000 0.806 35 K CB 3.074 35.670 32.500 0.160 0.000 1.301 35 K HN -0.015 nan 8.250 nan 0.000 0.432 36 R N 0.994 121.329 120.500 -0.274 0.000 2.523 36 R HA 0.519 4.858 4.340 -0.002 0.000 0.278 36 R C -1.060 174.990 176.300 -0.416 0.000 1.150 36 R CA -0.301 55.548 56.100 -0.418 0.000 0.987 36 R CB 1.712 31.911 30.300 -0.167 0.000 1.232 36 R HN 0.920 nan 8.270 nan 0.000 0.424 37 G N 1.530 109.986 108.800 -0.573 0.000 2.435 37 G HA2 0.232 4.191 3.960 -0.002 0.000 0.228 37 G HA3 0.232 4.191 3.960 -0.002 0.000 0.228 37 G C -1.426 173.507 174.900 0.056 0.000 1.198 37 G CA -0.427 44.579 45.100 -0.157 0.000 0.948 37 G HN 0.613 nan 8.290 nan 0.000 0.487 38 c N 0.010 118.735 118.600 0.208 0.000 2.391 38 c HA 0.925 5.494 4.570 -0.002 0.000 0.339 38 c C 0.225 174.476 174.090 0.267 0.000 1.205 38 c CA -0.211 56.252 56.329 0.223 0.000 1.937 38 c CB 0.278 42.862 42.510 0.123 0.000 2.341 38 c HN 0.731 nan 8.230 nan 0.000 0.516 39 I N 1.201 121.875 120.570 0.173 0.000 3.181 39 I HA 0.329 4.498 4.170 -0.002 0.000 0.311 39 I C -0.112 176.008 176.117 0.006 0.000 1.287 39 I CA -0.384 60.932 61.300 0.026 0.000 0.958 39 I CB 2.224 40.122 38.000 -0.171 0.000 1.294 39 I HN 0.825 nan 8.210 nan 0.000 0.467 40 D N 2.111 122.491 120.400 -0.034 0.000 2.338 40 D HA 0.068 4.707 4.640 -0.002 0.000 0.224 40 D C 0.088 176.364 176.300 -0.040 0.000 0.967 40 D CA 0.774 54.758 54.000 -0.026 0.000 0.896 40 D CB 0.407 41.191 40.800 -0.027 0.000 1.028 40 D HN 0.146 nan 8.370 nan 0.000 0.493 41 V N 0.691 120.560 119.914 -0.075 0.000 2.735 41 V HA 0.240 4.359 4.120 -0.002 0.000 0.310 41 V C -0.183 175.837 176.094 -0.123 0.000 1.061 41 V CA -1.343 60.908 62.300 -0.080 0.000 0.913 41 V CB 2.257 34.031 31.823 -0.082 0.000 1.005 41 V HN 0.294 nan 8.190 nan 0.000 0.428 42 c N 6.389 124.929 118.600 -0.100 0.000 2.576 42 c HA 0.482 5.051 4.570 -0.002 0.000 0.401 42 c C -1.705 172.254 174.090 -0.219 0.000 1.314 42 c CA -1.004 55.247 56.329 -0.131 0.000 1.855 42 c CB -0.019 42.467 42.510 -0.041 0.000 2.537 42 c HN 0.786 nan 8.230 nan 0.000 0.578 43 P HA 0.141 nan 4.420 nan 0.000 0.269 43 P C -0.700 176.394 177.300 -0.343 0.000 1.215 43 P CA -0.005 62.765 63.100 -0.549 0.000 0.780 43 P CB 0.392 31.366 31.700 -1.211 0.000 0.898 44 K N 1.372 121.652 120.400 -0.201 0.000 2.416 44 K HA 0.205 4.524 4.320 -0.002 0.000 0.283 44 K C 0.325 176.982 176.600 0.096 0.000 1.037 44 K CA 0.139 56.403 56.287 -0.039 0.000 0.995 44 K CB 0.343 32.831 32.500 -0.022 0.000 0.938 44 K HN 0.435 nan 8.250 nan 0.000 0.475 45 S N 0.997 116.784 115.700 0.144 0.000 2.645 45 S HA 0.287 4.756 4.470 -0.002 0.000 0.266 45 S C 0.300 174.967 174.600 0.112 0.000 1.258 45 S CA -0.685 57.631 58.200 0.194 0.000 0.990 45 S CB 1.118 64.406 63.200 0.147 0.000 0.967 45 S HN 0.750 nan 8.310 nan 0.000 0.556 46 S N 0.150 115.903 115.700 0.089 0.000 2.851 46 S HA 0.494 4.963 4.470 -0.002 0.000 0.313 46 S C 0.542 175.163 174.600 0.036 0.000 1.163 46 S CA -0.794 57.439 58.200 0.055 0.000 0.850 46 S CB 0.314 63.547 63.200 0.054 0.000 1.245 46 S HN 0.396 nan 8.310 nan 0.000 0.558 47 L N 0.442 121.680 121.223 0.026 0.000 2.017 47 L HA 0.182 4.521 4.340 -0.002 0.000 0.208 47 L C 1.932 178.809 176.870 0.011 0.000 1.073 47 L CA 1.772 56.623 54.840 0.017 0.000 0.745 47 L CB -0.948 41.119 42.059 0.013 0.000 0.894 47 L HN 0.782 nan 8.230 nan 0.000 0.432 48 L N -1.444 119.785 121.223 0.010 0.000 2.375 48 L HA 0.109 4.448 4.340 -0.002 0.000 0.215 48 L C 0.174 177.036 176.870 -0.013 0.000 1.108 48 L CA -0.022 54.818 54.840 -0.000 0.000 0.830 48 L CB 0.204 42.263 42.059 0.001 0.000 0.959 48 L HN 0.121 nan 8.230 nan 0.000 0.457 49 I N -0.178 120.386 120.570 -0.010 0.000 2.465 49 I HA 0.252 4.421 4.170 -0.002 0.000 0.291 49 I C -0.105 175.985 176.117 -0.045 0.000 1.014 49 I CA -0.118 61.149 61.300 -0.055 0.000 1.093 49 I CB 1.901 39.867 38.000 -0.056 0.000 1.267 49 I HN -0.143 nan 8.210 nan 0.000 0.431 50 K N 5.663 125.999 120.400 -0.106 0.000 2.292 50 K HA 0.513 4.832 4.320 -0.002 0.000 0.257 50 K C -1.846 174.679 176.600 -0.126 0.000 0.940 50 K CA -0.608 55.651 56.287 -0.047 0.000 0.811 50 K CB 1.169 33.659 32.500 -0.016 0.000 1.120 50 K HN 0.441 nan 8.250 nan 0.000 0.428 51 Y N 3.264 123.597 120.300 0.056 0.000 2.328 51 Y HA 0.323 4.872 4.550 -0.002 0.000 0.336 51 Y C 0.153 176.102 175.900 0.082 0.000 0.960 51 Y CA -0.899 57.255 58.100 0.090 0.000 1.134 51 Y CB 1.768 40.269 38.460 0.070 0.000 1.166 51 Y HN 0.347 nan 8.280 nan 0.000 0.464 52 M N 4.542 124.279 119.600 0.229 0.000 2.268 52 M HA 0.533 5.012 4.480 -0.002 0.000 0.344 52 M C -1.690 174.721 176.300 0.184 0.000 1.106 52 M CA -0.402 54.991 55.300 0.154 0.000 1.010 52 M CB 0.645 33.301 32.600 0.094 0.000 1.649 52 M HN 0.775 nan 8.290 nan 0.000 0.443 53 c N 4.441 123.127 118.600 0.143 0.000 2.634 53 c HA 0.938 5.507 4.570 -0.002 0.000 0.313 53 c C -0.258 173.887 174.090 0.091 0.000 1.198 53 c CA -0.691 55.720 56.329 0.137 0.000 1.605 53 c CB 0.889 43.468 42.510 0.116 0.000 2.196 53 c HN 1.041 nan 8.230 nan 0.000 0.486 54 c N 1.783 120.434 118.600 0.085 0.000 3.311 54 c HA 0.792 5.361 4.570 -0.002 0.000 0.325 54 c C -0.677 173.448 174.090 0.057 0.000 1.352 54 c CA -0.663 55.701 56.329 0.060 0.000 1.308 54 c CB 1.533 44.073 42.510 0.051 0.000 1.619 54 c HN 0.903 nan 8.230 nan 0.000 0.469 55 N N -0.346 118.381 118.700 0.044 0.000 2.571 55 N HA 0.313 5.052 4.740 -0.002 0.000 0.298 55 N C -0.500 175.030 175.510 0.033 0.000 1.671 55 N CA 0.027 53.102 53.050 0.041 0.000 0.900 55 N CB 0.327 38.835 38.487 0.036 0.000 1.365 55 N HN 1.085 nan 8.380 nan 0.000 0.493 56 T N -3.094 111.480 114.554 0.032 0.000 2.863 56 T HA 0.400 4.749 4.350 -0.002 0.000 0.285 56 T C -0.533 174.182 174.700 0.027 0.000 1.009 56 T CA -0.718 61.397 62.100 0.024 0.000 0.989 56 T CB 1.502 70.380 68.868 0.017 0.000 1.004 56 T HN -0.112 nan 8.240 nan 0.000 0.455 57 D N 2.345 122.758 120.400 0.021 0.000 2.586 57 D HA 0.055 4.694 4.640 -0.002 0.000 0.234 57 D C 0.535 176.847 176.300 0.021 0.000 1.132 57 D CA 0.963 54.977 54.000 0.023 0.000 0.860 57 D CB 0.213 41.014 40.800 0.002 0.000 1.159 57 D HN 0.709 nan 8.370 nan 0.000 0.490 58 K N 0.816 121.240 120.400 0.039 0.000 3.077 58 K HA -0.239 4.080 4.320 -0.002 0.000 0.264 58 K C 1.040 177.656 176.600 0.028 0.000 1.008 58 K CA 0.637 56.949 56.287 0.041 0.000 0.740 58 K CB -2.071 30.443 32.500 0.024 0.000 1.273 58 K HN 0.685 nan 8.250 nan 0.000 0.477 59 c N -0.736 117.882 118.600 0.030 0.000 2.539 59 c HA 0.052 4.621 4.570 -0.002 0.000 0.268 59 c C 1.260 175.364 174.090 0.024 0.000 1.395 59 c CA 0.059 56.403 56.329 0.025 0.000 1.757 59 c CB -0.958 41.570 42.510 0.029 0.000 1.851 59 c HN 0.569 nan 8.230 nan 0.000 0.545 60 N N 0.000 118.715 118.700 0.026 0.000 1.763 60 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 60 N CA 0.000 53.058 53.050 0.013 0.000 0.885 60 N CB 0.000 38.488 38.487 0.001 0.000 1.341 60 N HN 0.000 nan 8.380 nan 0.000 0.667