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 1f4n_1_A DATA FIRST_RESID 1 DATA SEQUENCE GTKQEKTILN MARFIRSQAL TILEKANELD ADEIADIAES IHDHADEIYR DATA SEQUENCE SALARFGDDG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.688 174.900 -0.354 0.000 0.946 1 G CA 0.000 44.436 45.100 -1.106 0.000 0.502 2 T N -1.475 112.925 114.554 -0.257 0.000 2.788 2 T HA 0.321 4.671 4.350 -0.000 0.000 0.287 2 T C 1.472 176.165 174.700 -0.011 0.000 1.007 2 T CA 0.278 62.320 62.100 -0.097 0.000 1.005 2 T CB 1.735 70.555 68.868 -0.080 0.000 1.012 2 T HN 0.716 nan 8.240 nan 0.000 0.530 3 K N 0.108 120.512 120.400 0.005 0.000 2.063 3 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 3 K C 2.199 178.825 176.600 0.043 0.000 1.048 3 K CA 1.434 57.740 56.287 0.032 0.000 0.928 3 K CB -0.219 32.294 32.500 0.022 0.000 0.713 3 K HN 0.575 nan 8.250 nan 0.000 0.442 4 Q N 0.960 120.776 119.800 0.028 0.000 2.077 4 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 4 Q C 1.939 177.974 176.000 0.058 0.000 0.989 4 Q CA 1.822 57.645 55.803 0.034 0.000 0.853 4 Q CB -0.422 28.328 28.738 0.019 0.000 0.907 4 Q HN 0.530 nan 8.270 nan 0.000 0.418 5 E N 0.762 121.005 120.200 0.072 0.000 2.077 5 E HA -0.151 4.198 4.350 -0.000 0.000 0.193 5 E C 2.000 178.719 176.600 0.200 0.000 0.989 5 E CA 0.932 57.420 56.400 0.148 0.000 0.800 5 E CB -0.057 29.747 29.700 0.174 0.000 0.746 5 E HN 0.338 nan 8.360 nan 0.000 0.452 6 K N 0.105 120.620 120.400 0.193 0.000 2.148 6 K HA -0.057 4.262 4.320 -0.000 0.000 0.204 6 K C 2.167 178.807 176.600 0.066 0.000 1.050 6 K CA 1.301 57.674 56.287 0.143 0.000 0.942 6 K CB -0.028 32.550 32.500 0.130 0.000 0.724 6 K HN 0.057 nan 8.250 nan 0.000 0.446 7 T N 1.699 116.291 114.554 0.063 0.000 2.812 7 T HA -0.014 4.336 4.350 -0.000 0.000 0.264 7 T C 1.924 176.646 174.700 0.037 0.000 1.042 7 T CA 0.823 62.949 62.100 0.044 0.000 1.140 7 T CB -0.101 68.797 68.868 0.050 0.000 0.870 7 T HN 0.114 nan 8.240 nan 0.000 0.445 8 I N 0.904 121.506 120.570 0.054 0.000 2.226 8 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 8 I C 2.252 178.401 176.117 0.054 0.000 1.100 8 I CA 1.207 62.540 61.300 0.055 0.000 1.374 8 I CB -0.444 37.596 38.000 0.066 0.000 1.057 8 I HN 0.194 nan 8.210 nan 0.000 0.413 9 L N 0.345 121.605 121.223 0.062 0.000 1.994 9 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 9 L C 2.189 179.050 176.870 -0.014 0.000 1.071 9 L CA 1.961 56.858 54.840 0.096 0.000 0.745 9 L CB -0.865 41.217 42.059 0.038 0.000 0.892 9 L HN 0.315 nan 8.230 nan 0.000 0.431 10 N N -0.738 117.892 118.700 -0.116 0.000 2.069 10 N HA -0.195 4.545 4.740 -0.000 0.000 0.191 10 N C 1.911 177.121 175.510 -0.499 0.000 1.031 10 N CA 1.226 54.058 53.050 -0.363 0.000 0.852 10 N CB -0.065 38.255 38.487 -0.277 0.000 1.018 10 N HN 0.207 nan 8.380 nan 0.000 0.423 11 M N 0.777 120.279 119.600 -0.164 0.000 2.117 11 M HA -0.045 4.435 4.480 -0.000 0.000 0.262 11 M C 2.398 178.681 176.300 -0.028 0.000 1.065 11 M CA 1.034 56.336 55.300 0.002 0.000 1.114 11 M CB -1.307 31.335 32.600 0.070 0.000 1.361 11 M HN 0.190 nan 8.290 nan 0.000 0.408 12 A N 0.390 123.181 122.820 -0.048 0.000 1.908 12 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 12 A C 2.359 179.828 177.584 -0.193 0.000 1.181 12 A CA 1.636 53.642 52.037 -0.051 0.000 0.627 12 A CB -0.638 18.393 19.000 0.052 0.000 0.818 12 A HN 0.460 nan 8.150 nan 0.000 0.445 13 R N -1.690 118.592 120.500 -0.363 0.000 2.073 13 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 13 R C 1.902 178.073 176.300 -0.215 0.000 1.134 13 R CA 1.593 57.399 56.100 -0.490 0.000 0.952 13 R CB -0.521 29.428 30.300 -0.586 0.000 0.850 13 R HN 0.528 nan 8.270 nan 0.000 0.433 14 F N 1.035 120.914 119.950 -0.119 0.000 2.095 14 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 14 F C 2.301 178.062 175.800 -0.065 0.000 1.104 14 F CA 0.811 58.766 58.000 -0.074 0.000 1.232 14 F CB -0.741 38.233 39.000 -0.043 0.000 0.987 14 F HN -0.046 nan 8.300 nan 0.000 0.475 15 I N -0.559 120.093 120.570 0.137 0.000 2.208 15 I HA -0.322 3.847 4.170 -0.000 0.000 0.245 15 I C 2.693 178.818 176.117 0.014 0.000 1.097 15 I CA 1.304 62.641 61.300 0.062 0.000 1.363 15 I CB -0.462 37.560 38.000 0.037 0.000 1.051 15 I HN 0.059 nan 8.210 nan 0.000 0.413 16 R N 1.014 121.473 120.500 -0.068 0.000 2.083 16 R HA -0.207 4.133 4.340 -0.000 0.000 0.237 16 R C 2.600 178.922 176.300 0.037 0.000 1.137 16 R CA 2.301 58.318 56.100 -0.138 0.000 0.951 16 R CB -0.185 29.936 30.300 -0.297 0.000 0.851 16 R HN 0.483 nan 8.270 nan 0.000 0.434 17 S N -0.116 115.604 115.700 0.034 0.000 2.402 17 S HA -0.151 4.319 4.470 -0.000 0.000 0.229 17 S C 1.874 176.516 174.600 0.071 0.000 1.021 17 S CA 0.854 59.095 58.200 0.068 0.000 0.974 17 S CB -0.194 63.044 63.200 0.065 0.000 0.800 17 S HN 0.440 nan 8.310 nan 0.000 0.484 18 Q N 1.241 121.081 119.800 0.066 0.000 2.119 18 Q HA 0.094 4.434 4.340 -0.000 0.000 0.201 18 Q C 2.598 178.631 176.000 0.055 0.000 0.972 18 Q CA 1.290 57.120 55.803 0.046 0.000 0.847 18 Q CB -0.531 28.228 28.738 0.035 0.000 0.903 18 Q HN 0.758 nan 8.270 nan 0.000 0.433 19 A N 0.802 123.670 122.820 0.081 0.000 1.972 19 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 19 A C 2.010 179.653 177.584 0.098 0.000 1.169 19 A CA 1.024 53.121 52.037 0.101 0.000 0.635 19 A CB -0.496 18.596 19.000 0.153 0.000 0.810 19 A HN 0.321 nan 8.150 nan 0.000 0.446 20 L N -0.405 120.889 121.223 0.118 0.000 2.141 20 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 20 L C 2.452 179.339 176.870 0.027 0.000 1.094 20 L CA 2.521 57.397 54.840 0.060 0.000 0.763 20 L CB -0.835 41.267 42.059 0.073 0.000 0.908 20 L HN 0.357 nan 8.230 nan 0.000 0.437 21 T N -0.481 114.092 114.554 0.032 0.000 2.821 21 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 21 T C 1.968 176.675 174.700 0.012 0.000 1.046 21 T CA 1.634 63.744 62.100 0.016 0.000 1.139 21 T CB -0.164 68.712 68.868 0.013 0.000 0.871 21 T HN 0.268 nan 8.240 nan 0.000 0.454 22 I N 0.678 121.259 120.570 0.018 0.000 2.252 22 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 22 I C 2.223 178.345 176.117 0.009 0.000 1.102 22 I CA 1.063 62.371 61.300 0.013 0.000 1.385 22 I CB -0.387 37.624 38.000 0.019 0.000 1.064 22 I HN 0.202 nan 8.210 nan 0.000 0.414 23 L N 0.635 121.864 121.223 0.009 0.000 2.043 23 L HA -0.273 4.066 4.340 -0.000 0.000 0.212 23 L C 2.630 179.496 176.870 -0.008 0.000 1.075 23 L CA 1.768 56.606 54.840 -0.004 0.000 0.752 23 L CB -0.564 41.482 42.059 -0.022 0.000 0.891 23 L HN 0.338 nan 8.230 nan 0.000 0.432 24 E N 0.550 120.746 120.200 -0.007 0.000 2.015 24 E HA -0.245 4.105 4.350 -0.000 0.000 0.191 24 E C 2.170 178.767 176.600 -0.004 0.000 0.991 24 E CA 1.316 57.712 56.400 -0.007 0.000 0.802 24 E CB 0.045 29.742 29.700 -0.006 0.000 0.759 24 E HN 0.338 nan 8.360 nan 0.000 0.447 25 K N 0.129 120.528 120.400 -0.002 0.000 2.147 25 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 25 K C 2.136 178.735 176.600 -0.002 0.000 1.049 25 K CA 1.017 57.303 56.287 -0.002 0.000 0.936 25 K CB -0.124 32.376 32.500 -0.001 0.000 0.722 25 K HN 0.200 nan 8.250 nan 0.000 0.446 26 A N 1.920 124.740 122.820 -0.001 0.000 1.873 26 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 26 A C 1.792 179.375 177.584 -0.002 0.000 1.186 26 A CA 1.383 53.420 52.037 -0.000 0.000 0.616 26 A CB -0.376 18.625 19.000 0.001 0.000 0.823 26 A HN 0.224 nan 8.150 nan 0.000 0.442 27 N N -0.132 118.566 118.700 -0.004 0.000 2.381 27 N HA -0.109 4.631 4.740 -0.000 0.000 0.182 27 N C 1.495 177.003 175.510 -0.004 0.000 1.025 27 N CA 1.132 54.179 53.050 -0.005 0.000 0.888 27 N CB -0.242 38.240 38.487 -0.008 0.000 0.965 27 N HN 0.652 nan 8.380 nan 0.000 0.438 28 E N 0.431 120.628 120.200 -0.004 0.000 2.150 28 E HA -0.029 4.320 4.350 -0.000 0.000 0.193 28 E C 1.325 177.923 176.600 -0.003 0.000 0.985 28 E CA 0.593 56.991 56.400 -0.004 0.000 0.814 28 E CB 0.090 29.788 29.700 -0.004 0.000 0.752 28 E HN 0.302 nan 8.360 nan 0.000 0.466 29 L N 0.480 121.701 121.223 -0.003 0.000 2.607 29 L HA 0.038 4.378 4.340 -0.000 0.000 0.228 29 L C -0.234 176.635 176.870 -0.002 0.000 1.123 29 L CA -0.152 54.687 54.840 -0.002 0.000 0.890 29 L CB 0.267 42.325 42.059 -0.002 0.000 1.103 29 L HN -0.007 nan 8.230 nan 0.000 0.468 30 D N 0.343 120.742 120.400 -0.002 0.000 2.870 30 D HA -0.186 4.453 4.640 -0.000 0.000 0.228 30 D C 0.527 176.826 176.300 -0.001 0.000 1.147 30 D CA 1.057 55.056 54.000 -0.002 0.000 0.757 30 D CB -0.804 39.995 40.800 -0.002 0.000 1.091 30 D HN 0.356 nan 8.370 nan 0.000 0.429 31 A N 0.494 123.313 122.820 -0.001 0.000 3.015 31 A HA 0.312 4.632 4.320 -0.000 0.000 0.293 31 A C 1.169 178.754 177.584 0.001 0.000 1.572 31 A CA -0.385 51.652 52.037 -0.000 0.000 1.274 31 A CB 0.297 19.297 19.000 0.000 0.000 1.156 31 A HN -0.094 nan 8.150 nan 0.000 0.562 32 D N 0.590 120.990 120.400 0.001 0.000 2.123 32 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 32 D C 1.710 178.012 176.300 0.003 0.000 0.992 32 D CA 1.780 55.781 54.000 0.002 0.000 0.833 32 D CB 0.085 40.886 40.800 0.001 0.000 0.954 32 D HN 0.803 nan 8.370 nan 0.000 0.455 33 E N 0.090 120.292 120.200 0.003 0.000 2.051 33 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 33 E C 2.210 178.813 176.600 0.006 0.000 0.991 33 E CA 0.643 57.046 56.400 0.005 0.000 0.799 33 E CB -0.087 29.615 29.700 0.003 0.000 0.748 33 E HN 0.244 nan 8.360 nan 0.000 0.449 34 I N 0.837 121.410 120.570 0.004 0.000 2.226 34 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 34 I C 2.556 178.677 176.117 0.008 0.000 1.100 34 I CA 0.937 62.240 61.300 0.005 0.000 1.374 34 I CB -0.334 37.668 38.000 0.004 0.000 1.057 34 I HN 0.196 nan 8.210 nan 0.000 0.413 35 A N 0.625 123.449 122.820 0.007 0.000 1.902 35 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 35 A C 1.925 179.516 177.584 0.012 0.000 1.181 35 A CA 2.099 54.140 52.037 0.007 0.000 0.623 35 A CB -0.591 18.410 19.000 0.001 0.000 0.818 35 A HN 0.351 nan 8.150 nan 0.000 0.443 36 D N 0.054 120.461 120.400 0.012 0.000 2.144 36 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 36 D C 1.817 178.133 176.300 0.027 0.000 0.984 36 D CA 1.236 55.247 54.000 0.018 0.000 0.834 36 D CB -0.371 40.438 40.800 0.016 0.000 0.955 36 D HN 0.555 nan 8.370 nan 0.000 0.465 37 I N 1.081 121.664 120.570 0.021 0.000 2.315 37 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 37 I C 2.453 178.590 176.117 0.034 0.000 1.117 37 I CA 0.906 62.218 61.300 0.021 0.000 1.404 37 I CB -0.193 37.812 38.000 0.009 0.000 1.071 37 I HN -0.087 nan 8.210 nan 0.000 0.419 38 A N 0.249 123.089 122.820 0.034 0.000 1.969 38 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 38 A C 2.314 179.948 177.584 0.082 0.000 1.169 38 A CA 1.798 53.865 52.037 0.050 0.000 0.635 38 A CB -0.573 18.449 19.000 0.037 0.000 0.810 38 A HN 0.511 nan 8.150 nan 0.000 0.445 39 E N -0.431 119.808 120.200 0.065 0.000 2.072 39 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 39 E C 2.167 178.849 176.600 0.136 0.000 0.985 39 E CA 1.237 57.683 56.400 0.077 0.000 0.801 39 E CB -0.186 29.536 29.700 0.036 0.000 0.750 39 E HN 0.531 nan 8.360 nan 0.000 0.452 40 S N -0.090 115.682 115.700 0.121 0.000 2.382 40 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 40 S C 1.956 176.703 174.600 0.244 0.000 1.027 40 S CA 1.019 59.327 58.200 0.180 0.000 0.991 40 S CB -0.250 63.017 63.200 0.112 0.000 0.823 40 S HN 0.329 nan 8.310 nan 0.000 0.469 41 I N 1.002 121.655 120.570 0.138 0.000 2.202 41 I HA -0.173 3.997 4.170 -0.000 0.000 0.242 41 I C 2.614 178.819 176.117 0.147 0.000 1.091 41 I CA 1.621 62.986 61.300 0.109 0.000 1.368 41 I CB -0.615 37.420 38.000 0.057 0.000 1.058 41 I HN 0.479 nan 8.210 nan 0.000 0.410 42 H N 1.409 120.522 119.070 0.073 0.000 2.352 42 H HA -0.212 4.344 4.556 -0.000 0.000 0.299 42 H C 1.600 176.967 175.328 0.066 0.000 1.097 42 H CA 2.064 58.145 56.048 0.055 0.000 1.311 42 H CB -0.071 29.712 29.762 0.034 0.000 1.377 42 H HN 0.310 nan 8.280 nan 0.000 0.504 43 D N -0.230 120.309 120.400 0.232 0.000 2.117 43 D HA -0.118 4.521 4.640 -0.000 0.000 0.197 43 D C 2.181 178.480 176.300 -0.002 0.000 0.987 43 D CA 1.186 55.264 54.000 0.129 0.000 0.829 43 D CB -0.500 40.364 40.800 0.106 0.000 0.961 43 D HN 0.561 nan 8.370 nan 0.000 0.460 44 H N 0.319 119.396 119.070 0.012 0.000 2.357 44 H HA 0.120 4.675 4.556 -0.000 0.000 0.301 44 H C 2.008 177.325 175.328 -0.018 0.000 1.082 44 H CA 1.362 57.412 56.048 0.003 0.000 1.342 44 H CB -0.178 29.590 29.762 0.011 0.000 1.389 44 H HN 0.106 nan 8.280 nan 0.000 0.511 45 A N 0.425 123.281 122.820 0.059 0.000 1.902 45 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 45 A C 2.019 179.572 177.584 -0.051 0.000 1.181 45 A CA 1.959 53.987 52.037 -0.016 0.000 0.623 45 A CB -0.475 18.476 19.000 -0.082 0.000 0.818 45 A HN 0.448 nan 8.150 nan 0.000 0.443 46 D N -0.753 119.567 120.400 -0.132 0.000 2.117 46 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 46 D C 1.932 178.255 176.300 0.039 0.000 0.982 46 D CA 1.518 55.476 54.000 -0.070 0.000 0.828 46 D CB -0.075 40.655 40.800 -0.116 0.000 0.967 46 D HN 0.396 nan 8.370 nan 0.000 0.464 47 E N 0.023 120.220 120.200 -0.005 0.000 2.106 47 E HA -0.085 4.264 4.350 -0.000 0.000 0.192 47 E C 2.124 178.735 176.600 0.018 0.000 0.984 47 E CA 0.868 57.261 56.400 -0.012 0.000 0.806 47 E CB -0.332 29.323 29.700 -0.076 0.000 0.750 47 E HN 0.439 nan 8.360 nan 0.000 0.458 48 I N -0.233 120.363 120.570 0.043 0.000 2.202 48 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 48 I C 2.113 178.281 176.117 0.084 0.000 1.091 48 I CA 1.271 62.607 61.300 0.059 0.000 1.368 48 I CB -0.415 37.627 38.000 0.071 0.000 1.058 48 I HN 0.197 nan 8.210 nan 0.000 0.410 49 Y N 2.149 122.420 120.300 -0.049 0.000 2.097 49 Y HA -0.264 4.286 4.550 -0.000 0.000 0.282 49 Y C 2.724 178.590 175.900 -0.056 0.000 1.152 49 Y CA 1.663 59.725 58.100 -0.064 0.000 1.136 49 Y CB -0.343 38.065 38.460 -0.087 0.000 0.975 49 Y HN -0.030 nan 8.280 nan 0.000 0.498 50 R N -0.749 119.717 120.500 -0.057 0.000 2.092 50 R HA -0.139 4.201 4.340 -0.000 0.000 0.231 50 R C 2.714 178.940 176.300 -0.123 0.000 1.119 50 R CA 1.345 57.350 56.100 -0.159 0.000 0.970 50 R CB -0.602 29.669 30.300 -0.048 0.000 0.864 50 R HN 0.355 nan 8.270 nan 0.000 0.440 51 S N 0.673 116.338 115.700 -0.059 0.000 2.368 51 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 51 S C 2.117 176.698 174.600 -0.031 0.000 1.029 51 S CA 1.070 59.249 58.200 -0.035 0.000 0.988 51 S CB -0.060 63.133 63.200 -0.011 0.000 0.838 51 S HN 0.398 nan 8.310 nan 0.000 0.462 52 A N 1.438 124.238 122.820 -0.033 0.000 1.902 52 A HA 0.102 4.421 4.320 -0.000 0.000 0.217 52 A C 2.266 179.845 177.584 -0.009 0.000 1.181 52 A CA 1.394 53.433 52.037 0.004 0.000 0.623 52 A CB -0.794 18.217 19.000 0.018 0.000 0.818 52 A HN 0.579 nan 8.150 nan 0.000 0.443 53 L N -0.829 120.294 121.223 -0.167 0.000 2.027 53 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 53 L C 3.091 179.917 176.870 -0.072 0.000 1.074 53 L CA 1.011 55.718 54.840 -0.222 0.000 0.745 53 L CB -0.517 41.285 42.059 -0.428 0.000 0.898 53 L HN 0.425 nan 8.230 nan 0.000 0.433 54 A N 0.063 122.839 122.820 -0.073 0.000 1.978 54 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 54 A C 2.110 179.701 177.584 0.013 0.000 1.170 54 A CA 1.536 53.555 52.037 -0.031 0.000 0.636 54 A CB -0.394 18.585 19.000 -0.036 0.000 0.810 54 A HN 0.416 nan 8.150 nan 0.000 0.448 55 R N -2.213 118.309 120.500 0.036 0.000 2.507 55 R HA 0.221 4.561 4.340 -0.000 0.000 0.298 55 R C -0.596 175.756 176.300 0.087 0.000 0.999 55 R CA -0.588 55.538 56.100 0.045 0.000 1.082 55 R CB 0.030 30.344 30.300 0.023 0.000 1.246 55 R HN 0.379 nan 8.270 nan 0.000 0.553 56 F N 1.983 121.900 119.950 -0.055 0.000 2.593 56 F HA 0.019 4.546 4.527 -0.000 0.000 0.393 56 F C 1.497 177.275 175.800 -0.036 0.000 1.037 56 F CA 1.323 59.293 58.000 -0.050 0.000 1.195 56 F CB 0.350 39.313 39.000 -0.062 0.000 1.034 56 F HN 0.468 nan 8.300 nan 0.000 0.552 57 G N 4.211 112.674 108.800 -0.560 0.000 2.180 57 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.263 57 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.263 57 G C 0.954 175.736 174.900 -0.197 0.000 0.989 57 G CA 0.675 45.503 45.100 -0.454 0.000 0.692 57 G HN 0.643 nan 8.290 nan 0.000 0.526 58 D N 0.414 120.745 120.400 -0.115 0.000 2.149 58 D HA 0.021 4.661 4.640 -0.000 0.000 0.201 58 D C 1.528 177.793 176.300 -0.059 0.000 0.972 58 D CA 0.911 54.874 54.000 -0.063 0.000 0.835 58 D CB -0.095 40.688 40.800 -0.029 0.000 0.966 58 D HN 0.406 nan 8.370 nan 0.000 0.476 59 D N 0.103 120.464 120.400 -0.065 0.000 2.413 59 D HA 0.296 4.935 4.640 -0.000 0.000 0.237 59 D C 0.772 177.037 176.300 -0.059 0.000 1.171 59 D CA 0.226 54.196 54.000 -0.051 0.000 0.839 59 D CB 0.564 41.340 40.800 -0.040 0.000 0.950 59 D HN 0.140 nan 8.370 nan 0.000 0.499 60 G N 0.000 108.755 108.800 -0.075 0.000 5.446 60 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 60 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 60 G CA 0.000 nan 45.100 nan 0.000 0.502 60 G HN 0.000 nan 8.290 nan 0.000 0.925