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 2ijk_1_B DATA FIRST_RESID 1 DATA SEQUENCE GTKQEKTALN MARFIRSQTL TLLEKLNELD ADEQADICES LHDHADELYR DATA SEQUENCE SCLARFGD 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 0.000 174.873 174.900 -0.044 0.000 0.946 1 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 2 T N -0.040 114.498 114.554 -0.027 0.000 2.665 2 T HA -0.158 4.193 4.350 0.000 0.000 0.268 2 T C 2.244 176.911 174.700 -0.055 0.000 1.035 2 T CA 2.023 64.106 62.100 -0.030 0.000 1.151 2 T CB -0.266 68.597 68.868 -0.008 0.000 0.862 2 T HN 0.498 nan 8.240 nan 0.000 0.438 3 K N 0.524 120.896 120.400 -0.047 0.000 2.032 3 K HA -0.203 4.117 4.320 0.000 0.000 0.209 3 K C 2.461 179.011 176.600 -0.083 0.000 1.048 3 K CA 1.562 57.820 56.287 -0.049 0.000 0.927 3 K CB -0.075 32.405 32.500 -0.032 0.000 0.712 3 K HN 0.275 nan 8.250 nan 0.000 0.441 4 Q N 0.563 120.301 119.800 -0.103 0.000 2.084 4 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 4 Q C 1.854 177.681 176.000 -0.287 0.000 0.978 4 Q CA 1.880 57.594 55.803 -0.148 0.000 0.844 4 Q CB 0.032 28.697 28.738 -0.122 0.000 0.898 4 Q HN 0.414 nan 8.270 nan 0.000 0.426 5 E N 0.167 120.147 120.200 -0.366 0.000 2.077 5 E HA -0.204 4.146 4.350 0.000 0.000 0.193 5 E C 2.323 178.630 176.600 -0.488 0.000 0.989 5 E CA 1.456 57.409 56.400 -0.744 0.000 0.800 5 E CB -0.189 29.221 29.700 -0.484 0.000 0.746 5 E HN 0.404 nan 8.360 nan 0.000 0.452 6 K N 0.916 121.194 120.400 -0.204 0.000 2.057 6 K HA -0.100 4.220 4.320 0.000 0.000 0.206 6 K C 2.166 178.731 176.600 -0.057 0.000 1.050 6 K CA 1.793 58.036 56.287 -0.074 0.000 0.935 6 K CB -1.391 31.094 32.500 -0.025 0.000 0.715 6 K HN 0.036 nan 8.250 nan 0.000 0.439 7 T N 0.487 114.992 114.554 -0.081 0.000 2.708 7 T HA -0.001 4.350 4.350 0.000 0.000 0.266 7 T C 2.375 177.047 174.700 -0.047 0.000 1.037 7 T CA 1.498 63.577 62.100 -0.036 0.000 1.146 7 T CB -0.479 68.368 68.868 -0.036 0.000 0.865 7 T HN 0.640 nan 8.240 nan 0.000 0.435 8 A N 1.328 124.063 122.820 -0.141 0.000 1.877 8 A HA -0.029 4.291 4.320 0.000 0.000 0.216 8 A C 2.249 179.836 177.584 0.005 0.000 1.186 8 A CA 1.403 53.371 52.037 -0.115 0.000 0.620 8 A CB -0.894 17.950 19.000 -0.261 0.000 0.822 8 A HN 0.406 nan 8.150 nan 0.000 0.443 9 L N 0.542 121.788 121.223 0.039 0.000 2.012 9 L HA -0.193 4.147 4.340 0.000 0.000 0.210 9 L C 1.841 178.819 176.870 0.180 0.000 1.073 9 L CA 2.380 57.347 54.840 0.212 0.000 0.748 9 L CB -0.845 41.355 42.059 0.235 0.000 0.891 9 L HN 0.350 nan 8.230 nan 0.000 0.431 10 N N -0.648 118.119 118.700 0.112 0.000 2.120 10 N HA -0.181 4.559 4.740 0.000 0.000 0.188 10 N C 1.846 177.395 175.510 0.065 0.000 1.024 10 N CA 1.944 55.068 53.050 0.122 0.000 0.852 10 N CB -0.336 38.228 38.487 0.130 0.000 1.003 10 N HN 0.440 nan 8.380 nan 0.000 0.424 11 M N 0.440 120.015 119.600 -0.041 0.000 2.086 11 M HA -0.081 4.399 4.480 0.000 0.000 0.261 11 M C 2.231 178.223 176.300 -0.514 0.000 1.067 11 M CA 1.484 56.528 55.300 -0.427 0.000 1.116 11 M CB -0.331 32.121 32.600 -0.246 0.000 1.348 11 M HN 0.138 nan 8.290 nan 0.000 0.407 12 A N 0.202 122.929 122.820 -0.156 0.000 1.940 12 A HA -0.214 4.106 4.320 0.000 0.000 0.219 12 A C 2.174 179.692 177.584 -0.111 0.000 1.176 12 A CA 1.914 53.922 52.037 -0.049 0.000 0.631 12 A CB -0.765 18.344 19.000 0.182 0.000 0.814 12 A HN 0.464 nan 8.150 nan 0.000 0.446 13 R N -0.947 119.482 120.500 -0.117 0.000 2.066 13 R HA -0.144 4.196 4.340 0.000 0.000 0.232 13 R C 2.047 178.236 176.300 -0.186 0.000 1.131 13 R CA 2.010 57.893 56.100 -0.362 0.000 0.955 13 R CB -0.449 29.715 30.300 -0.226 0.000 0.851 13 R HN 0.684 nan 8.270 nan 0.000 0.432 14 F N -0.250 119.654 119.950 -0.078 0.000 2.259 14 F HA 0.054 4.581 4.527 -0.001 0.000 0.298 14 F C 1.621 177.402 175.800 -0.032 0.000 1.088 14 F CA 0.550 58.520 58.000 -0.050 0.000 1.358 14 F CB -0.608 38.378 39.000 -0.024 0.000 1.040 14 F HN -0.067 nan 8.300 nan 0.000 0.505 15 I N 0.805 121.140 120.570 -0.391 0.000 2.179 15 I HA -0.269 3.901 4.170 0.000 0.000 0.242 15 I C 2.912 179.006 176.117 -0.037 0.000 1.088 15 I CA 1.714 62.901 61.300 -0.189 0.000 1.357 15 I CB -0.530 37.298 38.000 -0.286 0.000 1.051 15 I HN 0.170 nan 8.210 nan 0.000 0.409 16 R N 1.010 121.458 120.500 -0.086 0.000 2.083 16 R HA -0.215 4.125 4.340 0.000 0.000 0.237 16 R C 2.553 178.890 176.300 0.062 0.000 1.137 16 R CA 2.293 58.363 56.100 -0.050 0.000 0.951 16 R CB -0.267 29.933 30.300 -0.167 0.000 0.851 16 R HN 0.484 nan 8.270 nan 0.000 0.434 17 S N 0.181 115.901 115.700 0.033 0.000 2.382 17 S HA -0.148 4.322 4.470 0.000 0.000 0.228 17 S C 1.926 176.583 174.600 0.095 0.000 1.027 17 S CA 0.782 59.023 58.200 0.069 0.000 0.991 17 S CB -0.249 62.982 63.200 0.051 0.000 0.823 17 S HN 0.373 nan 8.310 nan 0.000 0.469 18 Q N 1.326 121.201 119.800 0.125 0.000 2.124 18 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 18 Q C 2.704 178.761 176.000 0.095 0.000 0.977 18 Q CA 1.991 57.864 55.803 0.118 0.000 0.850 18 Q CB -1.162 27.680 28.738 0.173 0.000 0.901 18 Q HN 0.941 nan 8.270 nan 0.000 0.429 19 T N -0.541 114.081 114.554 0.112 0.000 2.788 19 T HA -0.153 4.197 4.350 0.000 0.000 0.268 19 T C 1.880 176.639 174.700 0.099 0.000 1.044 19 T CA 1.121 63.294 62.100 0.121 0.000 1.139 19 T CB -0.306 68.661 68.868 0.165 0.000 0.867 19 T HN 0.116 nan 8.240 nan 0.000 0.454 20 L N 1.709 122.990 121.223 0.098 0.000 2.027 20 L HA 0.075 4.415 4.340 0.000 0.000 0.206 20 L C 2.617 179.473 176.870 -0.024 0.000 1.074 20 L CA 2.018 56.832 54.840 -0.045 0.000 0.745 20 L CB -1.387 40.620 42.059 -0.086 0.000 0.898 20 L HN 0.271 nan 8.230 nan 0.000 0.433 21 T N 0.088 114.648 114.554 0.010 0.000 2.720 21 T HA -0.191 4.159 4.350 0.000 0.000 0.268 21 T C 1.805 176.509 174.700 0.007 0.000 1.037 21 T CA 1.738 63.842 62.100 0.007 0.000 1.144 21 T CB -0.434 68.445 68.868 0.018 0.000 0.864 21 T HN 0.284 nan 8.240 nan 0.000 0.444 22 L N 1.227 122.461 121.223 0.020 0.000 2.046 22 L HA 0.071 4.412 4.340 0.000 0.000 0.208 22 L C 2.145 179.020 176.870 0.008 0.000 1.077 22 L CA 1.423 56.274 54.840 0.018 0.000 0.747 22 L CB -0.986 41.092 42.059 0.031 0.000 0.896 22 L HN 0.203 nan 8.230 nan 0.000 0.432 23 L N -0.238 120.987 121.223 0.002 0.000 2.046 23 L HA -0.205 4.135 4.340 0.000 0.000 0.208 23 L C 2.329 179.189 176.870 -0.017 0.000 1.077 23 L CA 1.843 56.678 54.840 -0.010 0.000 0.747 23 L CB -0.776 41.264 42.059 -0.031 0.000 0.896 23 L HN 0.409 nan 8.230 nan 0.000 0.432 24 E N -0.371 119.815 120.200 -0.023 0.000 2.085 24 E HA -0.256 4.094 4.350 0.000 0.000 0.194 24 E C 2.132 178.725 176.600 -0.011 0.000 0.994 24 E CA 1.685 58.073 56.400 -0.021 0.000 0.801 24 E CB -0.130 29.556 29.700 -0.023 0.000 0.743 24 E HN 0.536 nan 8.360 nan 0.000 0.453 25 K N 0.456 120.852 120.400 -0.006 0.000 2.057 25 K HA -0.093 4.228 4.320 0.000 0.000 0.206 25 K C 2.222 178.821 176.600 -0.002 0.000 1.050 25 K CA 0.850 57.136 56.287 -0.003 0.000 0.935 25 K CB -0.096 32.404 32.500 0.001 0.000 0.715 25 K HN 0.093 nan 8.250 nan 0.000 0.439 26 L N 1.096 122.318 121.223 -0.000 0.000 2.046 26 L HA -0.213 4.127 4.340 0.000 0.000 0.208 26 L C 2.320 179.189 176.870 -0.001 0.000 1.077 26 L CA 1.163 56.004 54.840 0.001 0.000 0.747 26 L CB -0.521 41.540 42.059 0.003 0.000 0.896 26 L HN 0.246 nan 8.230 nan 0.000 0.432 27 N N 0.247 118.945 118.700 -0.004 0.000 2.120 27 N HA -0.267 4.474 4.740 0.000 0.000 0.188 27 N C 1.817 177.324 175.510 -0.005 0.000 1.024 27 N CA 1.469 54.516 53.050 -0.005 0.000 0.852 27 N CB -0.009 38.472 38.487 -0.010 0.000 1.003 27 N HN 0.283 nan 8.380 nan 0.000 0.424 28 E N -0.285 119.912 120.200 -0.005 0.000 2.153 28 E HA -0.118 4.232 4.350 0.000 0.000 0.194 28 E C 1.371 177.970 176.600 -0.003 0.000 0.988 28 E CA 0.750 57.147 56.400 -0.004 0.000 0.811 28 E CB -0.058 29.640 29.700 -0.005 0.000 0.746 28 E HN 0.445 nan 8.360 nan 0.000 0.466 29 L N 0.729 121.950 121.223 -0.002 0.000 2.599 29 L HA -0.012 4.328 4.340 0.000 0.000 0.230 29 L C -0.014 176.856 176.870 -0.001 0.000 1.141 29 L CA 0.069 54.909 54.840 -0.001 0.000 0.877 29 L CB 0.082 42.141 42.059 -0.000 0.000 1.009 29 L HN 0.068 nan 8.230 nan 0.000 0.447 30 D N 0.340 120.740 120.400 -0.001 0.000 2.772 30 D HA -0.188 4.452 4.640 0.000 0.000 0.233 30 D C 0.503 176.803 176.300 0.001 0.000 1.143 30 D CA 0.985 54.984 54.000 -0.000 0.000 0.700 30 D CB -0.608 40.192 40.800 -0.000 0.000 1.076 30 D HN 0.378 nan 8.370 nan 0.000 0.430 31 A N 0.640 123.461 122.820 0.001 0.000 3.016 31 A HA 0.267 4.587 4.320 0.000 0.000 0.303 31 A C 1.177 178.763 177.584 0.003 0.000 1.507 31 A CA -0.462 51.577 52.037 0.002 0.000 1.196 31 A CB 0.390 19.392 19.000 0.003 0.000 1.169 31 A HN -0.089 nan 8.150 nan 0.000 0.544 32 D N 0.551 120.953 120.400 0.003 0.000 2.117 32 D HA -0.163 4.477 4.640 0.000 0.000 0.198 32 D C 1.685 177.988 176.300 0.005 0.000 0.982 32 D CA 1.462 55.464 54.000 0.004 0.000 0.828 32 D CB 0.056 40.858 40.800 0.003 0.000 0.967 32 D HN 0.795 nan 8.370 nan 0.000 0.464 33 E N 0.231 120.434 120.200 0.005 0.000 2.051 33 E HA -0.214 4.136 4.350 0.000 0.000 0.192 33 E C 1.840 178.444 176.600 0.007 0.000 0.991 33 E CA 0.963 57.367 56.400 0.006 0.000 0.799 33 E CB 0.193 29.896 29.700 0.005 0.000 0.748 33 E HN 0.093 nan 8.360 nan 0.000 0.449 34 Q N 0.275 120.079 119.800 0.006 0.000 2.084 34 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 34 Q C 1.967 177.973 176.000 0.010 0.000 0.978 34 Q CA 1.656 57.463 55.803 0.007 0.000 0.844 34 Q CB -0.394 28.348 28.738 0.006 0.000 0.898 34 Q HN 0.360 nan 8.270 nan 0.000 0.426 35 A N 0.899 123.724 122.820 0.009 0.000 1.908 35 A HA -0.272 4.048 4.320 0.000 0.000 0.218 35 A C 1.942 179.534 177.584 0.015 0.000 1.181 35 A CA 1.875 53.917 52.037 0.009 0.000 0.627 35 A CB -0.751 18.252 19.000 0.004 0.000 0.818 35 A HN 0.314 nan 8.150 nan 0.000 0.445 36 D N -0.085 120.324 120.400 0.015 0.000 2.104 36 D HA -0.124 4.516 4.640 0.000 0.000 0.194 36 D C 1.890 178.207 176.300 0.028 0.000 0.994 36 D CA 1.380 55.392 54.000 0.020 0.000 0.830 36 D CB -0.221 40.589 40.800 0.017 0.000 0.959 36 D HN 0.507 nan 8.370 nan 0.000 0.452 37 I N 0.113 120.696 120.570 0.021 0.000 2.286 37 I HA -0.264 3.906 4.170 0.000 0.000 0.248 37 I C 2.795 178.930 176.117 0.030 0.000 1.115 37 I CA 0.490 61.802 61.300 0.020 0.000 1.392 37 I CB -0.165 37.840 38.000 0.008 0.000 1.065 37 I HN 0.145 nan 8.210 nan 0.000 0.418 38 C N 0.740 120.059 119.300 0.031 0.000 2.435 38 C HA -0.123 4.338 4.460 0.000 0.000 0.279 38 C C 2.835 177.870 174.990 0.076 0.000 1.321 38 C CA 0.867 59.912 59.018 0.045 0.000 1.752 38 C CB -0.939 26.821 27.740 0.033 0.000 1.959 38 C HN 0.468 nan 8.230 nan 0.000 0.500 39 E N 0.350 120.589 120.200 0.065 0.000 2.072 39 E HA -0.145 4.205 4.350 0.000 0.000 0.191 39 E C 2.378 179.058 176.600 0.133 0.000 0.985 39 E CA 1.473 57.922 56.400 0.082 0.000 0.801 39 E CB -0.427 29.300 29.700 0.046 0.000 0.750 39 E HN 0.647 nan 8.360 nan 0.000 0.452 40 S N 0.286 116.054 115.700 0.113 0.000 2.368 40 S HA -0.148 4.322 4.470 0.000 0.000 0.225 40 S C 2.143 176.874 174.600 0.218 0.000 1.030 40 S CA 1.026 59.319 58.200 0.154 0.000 0.999 40 S CB -0.294 62.983 63.200 0.128 0.000 0.844 40 S HN 0.258 nan 8.310 nan 0.000 0.459 41 L N 2.153 123.456 121.223 0.135 0.000 2.042 41 L HA -0.136 4.204 4.340 0.000 0.000 0.210 41 L C 2.466 179.427 176.870 0.151 0.000 1.076 41 L CA 2.487 57.389 54.840 0.103 0.000 0.749 41 L CB -0.976 41.111 42.059 0.048 0.000 0.893 41 L HN 0.573 nan 8.230 nan 0.000 0.432 42 H N -0.871 118.242 119.070 0.072 0.000 2.353 42 H HA -0.174 4.381 4.556 -0.000 0.000 0.300 42 H C 1.682 177.050 175.328 0.067 0.000 1.090 42 H CA 1.920 58.002 56.048 0.057 0.000 1.327 42 H CB 0.065 29.849 29.762 0.036 0.000 1.383 42 H HN 0.380 nan 8.280 nan 0.000 0.508 43 D N 0.010 120.449 120.400 0.064 0.000 2.116 43 D HA -0.159 4.482 4.640 0.000 0.000 0.193 43 D C 2.193 178.444 176.300 -0.081 0.000 0.998 43 D CA 1.496 55.481 54.000 -0.025 0.000 0.836 43 D CB -0.596 40.215 40.800 0.018 0.000 0.951 43 D HN 0.552 nan 8.370 nan 0.000 0.449 44 H N -0.107 118.935 119.070 -0.047 0.000 2.353 44 H HA 0.045 4.602 4.556 0.001 0.000 0.300 44 H C 1.979 177.272 175.328 -0.058 0.000 1.090 44 H CA 1.599 57.624 56.048 -0.039 0.000 1.327 44 H CB -0.169 29.582 29.762 -0.018 0.000 1.383 44 H HN 0.136 nan 8.280 nan 0.000 0.508 45 A N 0.363 123.205 122.820 0.037 0.000 1.933 45 A HA -0.216 4.104 4.320 0.000 0.000 0.218 45 A C 2.049 179.596 177.584 -0.061 0.000 1.175 45 A CA 1.910 53.931 52.037 -0.026 0.000 0.628 45 A CB -0.457 18.510 19.000 -0.056 0.000 0.814 45 A HN 0.449 nan 8.150 nan 0.000 0.444 46 D N -0.464 119.830 120.400 -0.176 0.000 2.117 46 D HA -0.201 4.440 4.640 0.000 0.000 0.197 46 D C 1.944 178.235 176.300 -0.015 0.000 0.987 46 D CA 1.576 55.513 54.000 -0.106 0.000 0.829 46 D CB -0.229 40.458 40.800 -0.189 0.000 0.961 46 D HN 0.628 nan 8.370 nan 0.000 0.460 47 E N -0.673 119.494 120.200 -0.056 0.000 2.058 47 E HA -0.211 4.139 4.350 0.000 0.000 0.194 47 E C 2.158 178.741 176.600 -0.029 0.000 0.997 47 E CA 0.857 57.223 56.400 -0.058 0.000 0.801 47 E CB -0.237 29.401 29.700 -0.103 0.000 0.746 47 E HN 0.271 nan 8.360 nan 0.000 0.450 48 L N 0.439 121.665 121.223 0.005 0.000 2.046 48 L HA -0.180 4.161 4.340 0.000 0.000 0.208 48 L C 2.276 179.172 176.870 0.045 0.000 1.077 48 L CA 1.852 56.705 54.840 0.022 0.000 0.747 48 L CB -0.929 41.155 42.059 0.041 0.000 0.896 48 L HN 0.282 nan 8.230 nan 0.000 0.432 49 Y N 0.317 120.586 120.300 -0.052 0.000 2.145 49 Y HA -0.222 4.328 4.550 0.001 0.000 0.286 49 Y C 2.581 178.457 175.900 -0.039 0.000 1.145 49 Y CA 1.680 59.757 58.100 -0.038 0.000 1.148 49 Y CB -0.227 38.207 38.460 -0.043 0.000 0.981 49 Y HN 0.130 nan 8.280 nan 0.000 0.507 50 R N -0.339 120.055 120.500 -0.177 0.000 2.081 50 R HA -0.158 4.183 4.340 0.000 0.000 0.235 50 R C 2.668 178.823 176.300 -0.242 0.000 1.131 50 R CA 1.292 57.240 56.100 -0.253 0.000 0.960 50 R CB -1.417 28.812 30.300 -0.119 0.000 0.856 50 R HN 0.368 nan 8.270 nan 0.000 0.436 51 S N 0.275 115.871 115.700 -0.173 0.000 2.370 51 S HA -0.154 4.317 4.470 0.000 0.000 0.226 51 S C 2.189 176.626 174.600 -0.272 0.000 1.033 51 S CA 1.482 59.572 58.200 -0.183 0.000 1.011 51 S CB -0.234 62.891 63.200 -0.125 0.000 0.852 51 S HN 0.444 nan 8.310 nan 0.000 0.457 52 C N 1.011 120.170 119.300 -0.236 0.000 2.440 52 C HA 0.103 4.563 4.460 0.000 0.000 0.278 52 C C 2.543 177.346 174.990 -0.312 0.000 1.295 52 C CA 0.370 59.226 59.018 -0.270 0.000 1.738 52 C CB -1.531 26.259 27.740 0.084 0.000 1.987 52 C HN 0.577 nan 8.230 nan 0.000 0.492 53 L N 0.907 121.921 121.223 -0.348 0.000 2.046 53 L HA -0.185 4.155 4.340 0.000 0.000 0.208 53 L C 2.863 179.593 176.870 -0.233 0.000 1.077 53 L CA 1.650 56.305 54.840 -0.308 0.000 0.747 53 L CB -0.672 41.109 42.059 -0.463 0.000 0.896 53 L HN 0.357 nan 8.230 nan 0.000 0.432 54 A N -0.246 122.419 122.820 -0.258 0.000 1.940 54 A HA -0.272 4.048 4.320 0.000 0.000 0.219 54 A C 2.389 179.830 177.584 -0.238 0.000 1.176 54 A CA 2.057 53.968 52.037 -0.211 0.000 0.631 54 A CB -0.481 18.403 19.000 -0.193 0.000 0.814 54 A HN 0.405 nan 8.150 nan 0.000 0.446 55 R N -2.422 117.834 120.500 -0.406 0.000 2.128 55 R HA 0.097 4.437 4.340 0.000 0.000 0.211 55 R C 0.815 176.931 176.300 -0.307 0.000 1.067 55 R CA 0.971 56.779 56.100 -0.487 0.000 1.010 55 R CB 0.004 29.793 30.300 -0.852 0.000 0.922 55 R HN 0.459 nan 8.270 nan 0.000 0.457 56 F N -1.243 118.678 119.950 -0.048 0.000 2.678 56 F HA 0.404 4.931 4.527 0.000 0.000 0.305 56 F C 1.787 177.569 175.800 -0.030 0.000 1.090 56 F CA -0.098 57.883 58.000 -0.032 0.000 1.272 56 F CB 0.058 39.044 39.000 -0.023 0.000 1.060 56 F HN 0.062 nan 8.300 nan 0.000 0.576 57 G N -0.772 108.073 108.800 0.076 0.000 2.679 57 G HA2 -0.005 3.955 3.960 0.000 0.000 0.212 57 G HA3 -0.005 3.955 3.960 0.000 0.000 0.212 57 G C -0.171 174.751 174.900 0.037 0.000 1.137 57 G CA 0.321 45.444 45.100 0.037 0.000 0.787 57 G HN 0.227 nan 8.290 nan 0.000 0.534 58 D N 0.000 120.425 120.400 0.041 0.000 6.856 58 D HA 0.000 4.640 4.640 0.000 0.000 0.175 58 D CA 0.000 54.019 54.000 0.032 0.000 0.868 58 D CB 0.000 40.824 40.800 0.040 0.000 0.688 58 D HN 0.000 nan 8.370 nan 0.000 0.683