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 3ej9_1_B DATA FIRST_RESID 1 DATA SEQUENCE PFIECHIATG LSVARKQQLI RDVIDVTNKS IGSDPKIINV LLVEHAEANM DATA SEQUENCE SISGRIHGE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.402 177.300 0.170 0.000 1.155 1 P CA 0.000 63.154 63.100 0.090 0.000 0.800 1 P CB 0.000 31.731 31.700 0.051 0.000 0.726 2 F N 2.723 122.672 119.950 -0.001 0.000 2.403 2 F HA 0.630 5.157 4.527 -0.001 0.000 0.355 2 F C -1.033 174.764 175.800 -0.005 0.000 1.119 2 F CA -1.238 56.760 58.000 -0.004 0.000 1.007 2 F CB 0.565 39.564 39.000 -0.001 0.000 1.194 2 F HN 0.143 nan 8.300 nan 0.000 0.443 3 I N 5.472 125.860 120.570 -0.304 0.000 2.330 3 I HA 0.296 4.465 4.170 -0.001 0.000 0.289 3 I C -0.477 175.297 176.117 -0.571 0.000 1.001 3 I CA -0.483 60.590 61.300 -0.379 0.000 1.193 3 I CB 1.593 39.502 38.000 -0.152 0.000 1.345 3 I HN 0.550 nan 8.210 nan 0.000 0.461 4 E N 5.759 125.580 120.200 -0.632 0.000 2.151 4 E HA 0.382 4.731 4.350 -0.001 0.000 0.275 4 E C -1.604 174.779 176.600 -0.362 0.000 0.936 4 E CA -0.601 55.484 56.400 -0.524 0.000 0.777 4 E CB 1.751 31.132 29.700 -0.532 0.000 1.108 4 E HN 0.658 nan 8.360 nan 0.000 0.401 5 C N 5.653 124.745 119.300 -0.346 0.000 2.301 5 C HA 0.460 4.919 4.460 -0.001 0.000 0.323 5 C C -1.032 173.796 174.990 -0.269 0.000 1.265 5 C CA -0.521 58.361 59.018 -0.226 0.000 1.503 5 C CB -0.678 26.985 27.740 -0.127 0.000 2.195 5 C HN 0.828 nan 8.230 nan 0.000 0.477 6 H N 5.860 124.956 119.070 0.043 0.000 2.597 6 H HA 0.608 5.164 4.556 -0.001 0.000 0.303 6 H C 0.282 175.682 175.328 0.120 0.000 1.057 6 H CA -0.016 56.122 56.048 0.150 0.000 1.261 6 H CB 0.703 30.536 29.762 0.118 0.000 1.397 6 H HN 0.779 nan 8.280 nan 0.000 0.461 7 I N -0.521 120.180 120.570 0.218 0.000 3.002 7 I HA 0.841 5.010 4.170 -0.001 0.000 0.310 7 I C -0.335 175.854 176.117 0.121 0.000 1.087 7 I CA -1.685 59.687 61.300 0.120 0.000 1.017 7 I CB 1.961 39.987 38.000 0.044 0.000 1.226 7 I HN 0.507 nan 8.210 nan 0.000 0.443 8 A N 2.025 124.884 122.820 0.065 0.000 2.407 8 A HA 0.498 4.817 4.320 -0.001 0.000 0.248 8 A C 0.608 178.200 177.584 0.014 0.000 1.082 8 A CA 0.109 52.168 52.037 0.036 0.000 0.785 8 A CB -0.181 18.821 19.000 0.003 0.000 1.020 8 A HN 0.882 nan 8.150 nan 0.000 0.489 9 T N -0.465 114.090 114.554 0.001 0.000 2.906 9 T HA 0.455 4.805 4.350 -0.001 0.000 0.320 9 T C 1.145 175.841 174.700 -0.008 0.000 1.088 9 T CA 0.384 62.477 62.100 -0.013 0.000 1.120 9 T CB 1.072 69.930 68.868 -0.016 0.000 1.000 9 T HN 2.256 nan 8.240 nan 0.000 0.550 10 G N 0.361 109.156 108.800 -0.008 0.000 2.551 10 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.186 10 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.186 10 G C -0.274 174.624 174.900 -0.003 0.000 1.002 10 G CA -0.527 44.571 45.100 -0.004 0.000 0.723 10 G HN 0.745 nan 8.290 nan 0.000 0.481 11 L N 2.704 123.924 121.223 -0.006 0.000 2.418 11 L HA 0.643 4.982 4.340 -0.001 0.000 0.265 11 L C 1.467 178.333 176.870 -0.007 0.000 1.143 11 L CA 0.220 55.056 54.840 -0.006 0.000 0.809 11 L CB 1.355 43.410 42.059 -0.007 0.000 1.124 11 L HN 0.475 nan 8.230 nan 0.000 0.456 12 S N 0.810 116.507 115.700 -0.006 0.000 2.614 12 S HA 0.238 4.708 4.470 -0.001 0.000 0.265 12 S C 1.250 175.845 174.600 -0.008 0.000 1.303 12 S CA -0.723 57.474 58.200 -0.006 0.000 1.000 12 S CB 0.869 64.067 63.200 -0.004 0.000 0.935 12 S HN 0.313 nan 8.310 nan 0.000 0.551 13 V N 1.842 121.751 119.914 -0.008 0.000 2.287 13 V HA -0.194 3.925 4.120 -0.001 0.000 0.248 13 V C 2.993 179.083 176.094 -0.007 0.000 1.053 13 V CA 2.404 64.699 62.300 -0.008 0.000 1.027 13 V CB -1.837 29.981 31.823 -0.007 0.000 0.646 13 V HN 1.023 nan 8.190 nan 0.000 0.447 14 A N 0.088 122.905 122.820 -0.005 0.000 1.908 14 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 14 A C 2.310 179.891 177.584 -0.005 0.000 1.181 14 A CA 2.239 54.273 52.037 -0.004 0.000 0.627 14 A CB -0.534 18.464 19.000 -0.003 0.000 0.818 14 A HN 0.445 nan 8.150 nan 0.000 0.445 15 R N 0.178 120.675 120.500 -0.005 0.000 2.092 15 R HA -0.016 4.323 4.340 -0.001 0.000 0.231 15 R C 1.959 178.255 176.300 -0.007 0.000 1.119 15 R CA 1.861 57.959 56.100 -0.005 0.000 0.970 15 R CB -0.395 29.902 30.300 -0.004 0.000 0.864 15 R HN 0.586 nan 8.270 nan 0.000 0.440 16 K N -0.155 120.240 120.400 -0.009 0.000 2.057 16 K HA -0.136 4.183 4.320 -0.001 0.000 0.206 16 K C 2.173 178.767 176.600 -0.010 0.000 1.050 16 K CA 1.632 57.911 56.287 -0.012 0.000 0.935 16 K CB -0.059 32.432 32.500 -0.015 0.000 0.715 16 K HN 0.320 nan 8.250 nan 0.000 0.439 17 Q N 0.497 120.293 119.800 -0.008 0.000 2.084 17 Q HA -0.247 4.092 4.340 -0.001 0.000 0.202 17 Q C 2.245 178.242 176.000 -0.005 0.000 0.978 17 Q CA 1.502 57.302 55.803 -0.006 0.000 0.844 17 Q CB -0.071 28.665 28.738 -0.004 0.000 0.898 17 Q HN 0.212 nan 8.270 nan 0.000 0.426 18 Q N 0.908 120.705 119.800 -0.005 0.000 2.084 18 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 18 Q C 1.865 177.862 176.000 -0.005 0.000 0.978 18 Q CA 1.106 56.906 55.803 -0.004 0.000 0.844 18 Q CB -0.333 28.403 28.738 -0.003 0.000 0.898 18 Q HN 0.323 nan 8.270 nan 0.000 0.426 19 L N -0.047 121.172 121.223 -0.007 0.000 2.012 19 L HA -0.133 4.207 4.340 -0.001 0.000 0.210 19 L C 2.028 178.891 176.870 -0.011 0.000 1.073 19 L CA 1.789 56.623 54.840 -0.010 0.000 0.748 19 L CB -0.639 41.412 42.059 -0.012 0.000 0.891 19 L HN 0.408 nan 8.230 nan 0.000 0.431 20 I N -0.915 119.649 120.570 -0.010 0.000 2.179 20 I HA -0.326 3.844 4.170 -0.001 0.000 0.242 20 I C 2.715 178.830 176.117 -0.003 0.000 1.088 20 I CA 1.384 62.680 61.300 -0.007 0.000 1.357 20 I CB -0.329 37.669 38.000 -0.004 0.000 1.051 20 I HN 0.262 nan 8.210 nan 0.000 0.409 21 R N 0.887 121.386 120.500 -0.002 0.000 2.096 21 R HA -0.207 4.132 4.340 -0.001 0.000 0.240 21 R C 1.904 178.203 176.300 -0.002 0.000 1.139 21 R CA 2.005 58.105 56.100 -0.001 0.000 0.952 21 R CB -0.154 30.145 30.300 -0.001 0.000 0.854 21 R HN 0.338 nan 8.270 nan 0.000 0.436 22 D N -0.672 119.726 120.400 -0.004 0.000 2.149 22 D HA -0.102 4.537 4.640 -0.001 0.000 0.201 22 D C 1.877 178.174 176.300 -0.006 0.000 0.972 22 D CA 0.932 54.930 54.000 -0.004 0.000 0.835 22 D CB -0.069 40.728 40.800 -0.005 0.000 0.966 22 D HN 0.076 nan 8.370 nan 0.000 0.476 23 V N 1.308 121.217 119.914 -0.008 0.000 2.343 23 V HA -0.223 3.897 4.120 -0.001 0.000 0.247 23 V C 2.519 178.609 176.094 -0.006 0.000 1.051 23 V CA 1.111 63.404 62.300 -0.012 0.000 1.036 23 V CB -0.335 31.476 31.823 -0.020 0.000 0.654 23 V HN 0.163 nan 8.190 nan 0.000 0.451 24 I N 0.452 121.022 120.570 -0.001 0.000 2.163 24 I HA -0.279 3.890 4.170 -0.001 0.000 0.243 24 I C 2.368 178.487 176.117 0.003 0.000 1.085 24 I CA 2.234 63.537 61.300 0.004 0.000 1.347 24 I CB -0.457 37.547 38.000 0.007 0.000 1.044 24 I HN 0.410 nan 8.210 nan 0.000 0.408 25 D N 0.645 121.046 120.400 0.001 0.000 2.104 25 D HA -0.178 4.461 4.640 -0.001 0.000 0.194 25 D C 2.128 178.428 176.300 0.000 0.000 0.994 25 D CA 2.002 56.002 54.000 0.001 0.000 0.830 25 D CB 0.022 40.822 40.800 -0.000 0.000 0.959 25 D HN 0.242 nan 8.370 nan 0.000 0.452 26 V N -2.069 117.844 119.914 -0.002 0.000 2.548 26 V HA -0.099 4.020 4.120 -0.001 0.000 0.249 26 V C 2.189 178.282 176.094 -0.002 0.000 1.055 26 V CA 1.915 64.213 62.300 -0.002 0.000 1.065 26 V CB -1.165 30.655 31.823 -0.004 0.000 0.681 26 V HN 0.137 nan 8.190 nan 0.000 0.462 27 T N 1.562 116.115 114.554 -0.002 0.000 2.708 27 T HA -0.186 4.163 4.350 -0.001 0.000 0.266 27 T C 1.871 176.573 174.700 0.003 0.000 1.037 27 T CA 2.319 64.419 62.100 0.000 0.000 1.146 27 T CB -0.615 68.254 68.868 0.002 0.000 0.865 27 T HN 0.679 nan 8.240 nan 0.000 0.435 28 N N 0.968 119.670 118.700 0.004 0.000 2.104 28 N HA -0.114 4.626 4.740 -0.001 0.000 0.190 28 N C 1.716 177.228 175.510 0.003 0.000 1.024 28 N CA 1.377 54.430 53.050 0.005 0.000 0.853 28 N CB -0.059 38.431 38.487 0.005 0.000 1.008 28 N HN 0.326 nan 8.380 nan 0.000 0.424 29 K N -0.702 119.700 120.400 0.002 0.000 2.155 29 K HA 0.081 4.400 4.320 -0.001 0.000 0.203 29 K C 1.899 178.500 176.600 0.001 0.000 1.052 29 K CA 1.172 57.459 56.287 0.002 0.000 0.948 29 K CB 0.074 32.574 32.500 0.001 0.000 0.728 29 K HN 0.145 nan 8.250 nan 0.000 0.448 30 S N 1.169 116.870 115.700 0.001 0.000 2.388 30 S HA 0.021 4.490 4.470 -0.001 0.000 0.223 30 S C 1.902 176.503 174.600 0.002 0.000 1.034 30 S CA 0.804 59.005 58.200 0.001 0.000 0.963 30 S CB 0.053 63.252 63.200 -0.001 0.000 0.827 30 S HN 0.413 nan 8.310 nan 0.000 0.481 31 I N -2.695 117.877 120.570 0.003 0.000 4.154 31 I HA 0.544 4.713 4.170 -0.001 0.000 0.334 31 I C 1.099 177.219 176.117 0.005 0.000 1.371 31 I CA 0.224 61.527 61.300 0.004 0.000 1.110 31 I CB 0.217 38.221 38.000 0.005 0.000 1.085 31 I HN 0.311 nan 8.210 nan 0.000 0.398 32 G N 1.678 110.481 108.800 0.005 0.000 2.148 32 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.254 32 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.254 32 G C 0.212 175.116 174.900 0.007 0.000 0.981 32 G CA 0.346 45.449 45.100 0.005 0.000 0.670 32 G HN 0.473 nan 8.290 nan 0.000 0.528 33 S N 0.947 116.652 115.700 0.008 0.000 2.516 33 S HA 0.290 4.759 4.470 -0.001 0.000 0.282 33 S C 0.418 175.024 174.600 0.010 0.000 1.286 33 S CA -0.178 58.029 58.200 0.011 0.000 1.066 33 S CB 1.215 64.424 63.200 0.014 0.000 0.884 33 S HN 0.434 nan 8.310 nan 0.000 0.491 34 D N 3.073 123.479 120.400 0.009 0.000 2.455 34 D HA 0.045 4.684 4.640 -0.001 0.000 0.241 34 D C -1.586 174.721 176.300 0.011 0.000 1.138 34 D CA -1.644 52.361 54.000 0.008 0.000 0.877 34 D CB 1.009 41.814 40.800 0.007 0.000 1.187 34 D HN 0.143 nan 8.370 nan 0.000 0.451 35 P HA -0.163 nan 4.420 nan 0.000 0.218 35 P C 0.851 178.159 177.300 0.013 0.000 1.146 35 P CA 1.366 64.473 63.100 0.012 0.000 0.820 35 P CB 0.207 31.912 31.700 0.009 0.000 0.778 36 K N -0.491 119.915 120.400 0.010 0.000 2.362 36 K HA -0.049 4.270 4.320 -0.001 0.000 0.200 36 K C 1.617 178.223 176.600 0.011 0.000 1.046 36 K CA 0.994 57.286 56.287 0.008 0.000 0.952 36 K CB -0.376 32.127 32.500 0.005 0.000 0.753 36 K HN 0.357 nan 8.250 nan 0.000 0.466 37 I N -2.214 118.365 120.570 0.015 0.000 3.974 37 I HA 0.265 4.434 4.170 -0.001 0.000 0.334 37 I C -0.152 175.986 176.117 0.034 0.000 1.437 37 I CA -0.440 60.872 61.300 0.020 0.000 1.113 37 I CB 0.343 38.354 38.000 0.018 0.000 1.063 37 I HN -0.168 nan 8.210 nan 0.000 0.400 38 I N 2.138 122.729 120.570 0.035 0.000 2.359 38 I HA 0.362 4.531 4.170 -0.001 0.000 0.294 38 I C -0.879 175.278 176.117 0.067 0.000 0.987 38 I CA -0.283 61.048 61.300 0.051 0.000 1.225 38 I CB 1.395 39.416 38.000 0.035 0.000 1.366 38 I HN 0.220 nan 8.210 nan 0.000 0.466 39 N N 4.916 123.687 118.700 0.119 0.000 2.295 39 N HA 0.654 5.394 4.740 -0.001 0.000 0.293 39 N C -1.460 174.198 175.510 0.246 0.000 1.040 39 N CA -0.582 52.569 53.050 0.169 0.000 0.840 39 N CB 2.752 41.343 38.487 0.173 0.000 1.468 39 N HN 0.151 nan 8.380 nan 0.000 0.478 40 V N 1.770 121.792 119.914 0.181 0.000 2.638 40 V HA 0.529 4.648 4.120 -0.001 0.000 0.306 40 V C -1.169 175.004 176.094 0.130 0.000 1.052 40 V CA -0.746 61.619 62.300 0.108 0.000 0.885 40 V CB 1.786 33.627 31.823 0.030 0.000 0.999 40 V HN 0.511 nan 8.190 nan 0.000 0.424 41 L N 5.851 127.123 121.223 0.081 0.000 2.376 41 L HA 0.657 4.996 4.340 -0.001 0.000 0.275 41 L C -1.061 175.765 176.870 -0.072 0.000 0.987 41 L CA -0.059 54.818 54.840 0.061 0.000 0.828 41 L CB 1.489 43.666 42.059 0.196 0.000 1.249 41 L HN 0.568 nan 8.230 nan 0.000 0.409 42 L N 6.057 127.244 121.223 -0.059 0.000 2.282 42 L HA 0.682 5.021 4.340 -0.001 0.000 0.288 42 L C -0.873 175.935 176.870 -0.104 0.000 1.033 42 L CA -0.886 53.898 54.840 -0.093 0.000 0.807 42 L CB 1.751 43.775 42.059 -0.058 0.000 1.209 42 L HN 0.363 nan 8.230 nan 0.000 0.423 43 V N 2.628 122.453 119.914 -0.147 0.000 2.588 43 V HA 0.364 4.483 4.120 -0.001 0.000 0.304 43 V C -0.372 175.590 176.094 -0.221 0.000 1.042 43 V CA -0.819 61.384 62.300 -0.162 0.000 0.877 43 V CB 2.034 33.812 31.823 -0.076 0.000 0.996 43 V HN 0.710 nan 8.190 nan 0.000 0.425 44 E N 3.863 123.873 120.200 -0.316 0.000 2.204 44 E HA 0.619 4.968 4.350 -0.001 0.000 0.276 44 E C -1.140 175.172 176.600 -0.481 0.000 0.974 44 E CA -0.730 55.512 56.400 -0.263 0.000 0.815 44 E CB 1.597 31.221 29.700 -0.126 0.000 1.119 44 E HN 0.699 nan 8.360 nan 0.000 0.393 45 H N 0.010 119.091 119.070 0.018 0.000 2.895 45 H HA 0.415 4.971 4.556 0.000 0.000 0.373 45 H C -0.658 174.653 175.328 -0.029 0.000 1.174 45 H CA -1.017 55.033 56.048 0.002 0.000 1.144 45 H CB 1.778 31.544 29.762 0.006 0.000 1.793 45 H HN 0.627 nan 8.280 nan 0.000 0.551 46 A N 1.394 124.266 122.820 0.087 0.000 2.462 46 A HA 0.034 4.353 4.320 -0.001 0.000 0.243 46 A C 1.378 178.928 177.584 -0.058 0.000 1.076 46 A CA -0.256 51.782 52.037 0.001 0.000 0.773 46 A CB 0.326 19.325 19.000 -0.002 0.000 1.010 46 A HN 0.773 nan 8.150 nan 0.000 0.493 47 E N 1.893 121.982 120.200 -0.184 0.000 2.118 47 E HA -0.243 4.106 4.350 -0.001 0.000 0.195 47 E C 2.193 178.573 176.600 -0.366 0.000 0.992 47 E CA 1.540 57.709 56.400 -0.385 0.000 0.804 47 E CB -0.321 28.888 29.700 -0.818 0.000 0.741 47 E HN 0.823 nan 8.360 nan 0.000 0.458 48 A N 1.606 124.278 122.820 -0.248 0.000 2.070 48 A HA -0.150 4.169 4.320 -0.001 0.000 0.220 48 A C 1.630 179.198 177.584 -0.025 0.000 1.159 48 A CA 1.100 53.111 52.037 -0.044 0.000 0.656 48 A CB -0.222 18.796 19.000 0.029 0.000 0.800 48 A HN 0.098 nan 8.150 nan 0.000 0.453 49 N N -0.785 117.887 118.700 -0.046 0.000 2.322 49 N HA 0.203 4.942 4.740 -0.001 0.000 0.194 49 N C -0.275 175.178 175.510 -0.095 0.000 1.126 49 N CA 0.390 53.412 53.050 -0.047 0.000 0.845 49 N CB 0.175 38.652 38.487 -0.017 0.000 0.976 49 N HN 0.507 nan 8.380 nan 0.000 0.475 50 M N -0.488 119.060 119.600 -0.088 0.000 2.395 50 M HA 0.284 4.764 4.480 -0.001 0.000 0.307 50 M C -0.618 175.652 176.300 -0.050 0.000 1.091 50 M CA -0.489 54.751 55.300 -0.101 0.000 0.919 50 M CB 2.619 35.160 32.600 -0.098 0.000 1.662 50 M HN -0.263 nan 8.290 nan 0.000 0.440 51 S N 4.014 119.683 115.700 -0.050 0.000 2.647 51 S HA 0.667 5.136 4.470 -0.001 0.000 0.300 51 S C -1.199 173.386 174.600 -0.025 0.000 1.129 51 S CA -0.730 57.458 58.200 -0.021 0.000 1.029 51 S CB 0.811 64.000 63.200 -0.017 0.000 1.007 51 S HN 0.597 nan 8.310 nan 0.000 0.484 52 I N 3.579 124.143 120.570 -0.010 0.000 2.377 52 I HA 0.397 4.566 4.170 -0.001 0.000 0.293 52 I C 0.735 176.850 176.117 -0.004 0.000 0.987 52 I CA -0.237 61.057 61.300 -0.010 0.000 1.185 52 I CB 1.038 39.036 38.000 -0.003 0.000 1.341 52 I HN 0.858 nan 8.210 nan 0.000 0.455 53 S N 4.403 120.099 115.700 -0.007 0.000 3.614 53 S HA -0.201 4.269 4.470 -0.001 0.000 0.360 53 S C 1.280 175.877 174.600 -0.004 0.000 1.023 53 S CA 0.954 59.151 58.200 -0.005 0.000 1.114 53 S CB -1.319 61.880 63.200 -0.002 0.000 0.907 53 S HN 1.392 nan 8.310 nan 0.000 0.470 54 G N 0.014 108.810 108.800 -0.006 0.000 2.175 54 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.265 54 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.265 54 G C -0.001 174.898 174.900 -0.000 0.000 0.979 54 G CA 0.692 45.788 45.100 -0.005 0.000 0.663 54 G HN 0.734 nan 8.290 nan 0.000 0.533 55 R N -0.133 120.370 120.500 0.004 0.000 2.390 55 R HA 0.477 4.817 4.340 -0.001 0.000 0.291 55 R C 0.266 176.579 176.300 0.022 0.000 1.070 55 R CA -0.504 55.602 56.100 0.011 0.000 1.014 55 R CB 0.736 31.045 30.300 0.016 0.000 1.007 55 R HN 0.141 nan 8.270 nan 0.000 0.466 56 I N 3.282 123.865 120.570 0.021 0.000 2.321 56 I HA 0.084 4.253 4.170 -0.001 0.000 0.291 56 I C 0.407 176.554 176.117 0.051 0.000 0.998 56 I CA -0.807 60.514 61.300 0.035 0.000 1.227 56 I CB 0.810 38.820 38.000 0.017 0.000 1.368 56 I HN 0.597 nan 8.210 nan 0.000 0.466 57 H N 5.250 124.317 119.070 -0.006 0.000 3.001 57 H HA 0.322 4.877 4.556 -0.002 0.000 0.334 57 H C 1.218 176.546 175.328 -0.001 0.000 1.034 57 H CA 1.762 57.809 56.048 -0.002 0.000 1.420 57 H CB 0.614 30.376 29.762 -0.000 0.000 1.405 57 H HN 0.890 nan 8.280 nan 0.000 0.593 58 G N 3.510 111.955 108.800 -0.591 0.000 2.308 58 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.221 58 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.221 58 G C 0.364 175.155 174.900 -0.183 0.000 1.032 58 G CA 0.231 45.108 45.100 -0.371 0.000 0.623 58 G HN 0.651 nan 8.290 nan 0.000 0.506 59 E N 0.000 120.129 120.200 -0.119 0.000 0.000 59 E HA 0.000 4.349 4.350 -0.001 0.000 0.000 59 E CA 0.000 56.360 56.400 -0.067 0.000 0.000 59 E CB 0.000 29.678 29.700 -0.037 0.000 0.000 59 E HN 0.000 nan 8.360 nan 0.000 0.000