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 2j6f_1_A DATA FIRST_RESID 2 DATA SEQUENCE VDYIVEYDYD AVHDDELTIR VGEIIRNVKK LQEEGWLEGE LNGRRGMFPD DATA SEQUENCE NFVKEIKR 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.202 176.094 0.179 0.000 1.182 2 V CA 0.000 62.366 62.300 0.109 0.000 1.235 2 V CB 0.000 31.909 31.823 0.143 0.000 1.184 3 D N 1.789 122.259 120.400 0.117 0.000 2.272 3 D HA 0.725 5.365 4.640 0.000 0.000 0.247 3 D C -1.067 175.332 176.300 0.164 0.000 0.990 3 D CA -0.079 54.028 54.000 0.178 0.000 0.931 3 D CB 1.925 42.778 40.800 0.088 0.000 1.195 3 D HN 0.491 nan 8.370 nan 0.000 0.477 4 Y N -0.171 120.165 120.300 0.060 0.000 2.499 4 Y HA 0.475 5.025 4.550 0.000 0.000 0.347 4 Y C -0.151 175.760 175.900 0.020 0.000 0.987 4 Y CA -1.106 57.035 58.100 0.068 0.000 1.044 4 Y CB 2.312 40.864 38.460 0.155 0.000 1.245 4 Y HN 0.188 nan 8.280 nan 0.000 0.461 5 I N 2.435 123.093 120.570 0.148 0.000 2.437 5 I HA 0.478 4.648 4.170 0.000 0.000 0.298 5 I C -1.093 175.085 176.117 0.102 0.000 0.984 5 I CA -0.825 60.522 61.300 0.078 0.000 1.214 5 I CB 0.952 38.968 38.000 0.027 0.000 1.365 5 I HN 0.319 nan 8.210 nan 0.000 0.469 6 V N 7.660 127.606 119.914 0.054 0.000 2.488 6 V HA 0.168 4.288 4.120 0.000 0.000 0.277 6 V C 0.662 176.780 176.094 0.039 0.000 1.046 6 V CA 0.125 62.470 62.300 0.074 0.000 0.986 6 V CB 0.916 32.762 31.823 0.039 0.000 0.989 6 V HN 0.838 nan 8.190 nan 0.000 0.475 7 E N 3.104 123.336 120.200 0.054 0.000 2.511 7 E HA 0.201 4.551 4.350 0.000 0.000 0.209 7 E C -1.033 175.277 176.600 -0.483 0.000 0.986 7 E CA 0.251 56.539 56.400 -0.187 0.000 0.974 7 E CB 0.810 30.384 29.700 -0.209 0.000 1.030 7 E HN 0.735 nan 8.360 nan 0.000 0.490 8 Y N 0.530 120.894 120.300 0.108 0.000 2.504 8 Y HA 0.215 4.765 4.550 0.000 0.000 0.344 8 Y C -0.349 175.748 175.900 0.328 0.000 1.023 8 Y CA -1.435 56.743 58.100 0.130 0.000 1.020 8 Y CB 1.308 39.714 38.460 -0.090 0.000 1.282 8 Y HN -0.207 nan 8.280 nan 0.000 0.454 9 D N 1.702 122.340 120.400 0.397 0.000 2.414 9 D HA 0.067 4.708 4.640 0.000 0.000 0.242 9 D C -1.101 175.483 176.300 0.473 0.000 1.129 9 D CA 0.662 54.857 54.000 0.325 0.000 0.885 9 D CB 0.718 41.633 40.800 0.192 0.000 1.198 9 D HN 0.546 nan 8.370 nan 0.000 0.437 10 Y N 0.766 121.146 120.300 0.133 0.000 2.433 10 Y HA 0.205 4.755 4.550 0.000 0.000 0.337 10 Y C -1.414 174.467 175.900 -0.032 0.000 1.026 10 Y CA -0.930 57.136 58.100 -0.057 0.000 1.037 10 Y CB 1.616 39.819 38.460 -0.427 0.000 1.245 10 Y HN 0.133 nan 8.280 nan 0.000 0.443 11 D N 4.878 124.778 120.400 -0.833 0.000 2.280 11 D HA 0.423 5.063 4.640 0.000 0.000 0.236 11 D C -0.476 175.304 176.300 -0.868 0.000 1.082 11 D CA -0.118 53.517 54.000 -0.608 0.000 0.834 11 D CB 1.809 42.407 40.800 -0.336 0.000 1.100 11 D HN 0.782 nan 8.370 nan 0.000 0.486 12 A N 1.716 124.311 122.820 -0.375 0.000 2.567 12 A HA 0.159 4.479 4.320 0.000 0.000 0.240 12 A C 1.264 178.757 177.584 -0.153 0.000 1.053 12 A CA -0.072 51.896 52.037 -0.115 0.000 0.755 12 A CB 0.163 19.181 19.000 0.029 0.000 0.978 12 A HN 0.522 nan 8.150 nan 0.000 0.507 13 V N 0.152 120.009 119.914 -0.094 0.000 3.578 13 V HA 0.360 4.480 4.120 0.000 0.000 0.290 13 V C 0.389 176.160 176.094 -0.537 0.000 1.376 13 V CA 0.251 62.395 62.300 -0.261 0.000 1.083 13 V CB -1.054 30.619 31.823 -0.249 0.000 0.911 13 V HN 0.823 nan 8.190 nan 0.000 0.433 14 H N -0.512 118.569 119.070 0.019 0.000 2.980 14 H HA 0.435 4.991 4.556 0.000 0.000 0.367 14 H C -0.298 175.035 175.328 0.008 0.000 1.206 14 H CA -0.376 55.670 56.048 -0.003 0.000 1.126 14 H CB 2.076 31.818 29.762 -0.033 0.000 1.838 14 H HN 0.021 nan 8.280 nan 0.000 0.552 15 D N 0.358 120.837 120.400 0.132 0.000 2.263 15 D HA -0.123 4.517 4.640 0.000 0.000 0.208 15 D C 1.039 177.381 176.300 0.070 0.000 0.971 15 D CA 1.112 55.157 54.000 0.074 0.000 0.867 15 D CB -0.038 40.791 40.800 0.048 0.000 0.929 15 D HN 0.571 nan 8.370 nan 0.000 0.492 16 D N -0.172 120.271 120.400 0.071 0.000 2.340 16 D HA -0.027 4.613 4.640 0.000 0.000 0.220 16 D C 0.214 176.567 176.300 0.088 0.000 1.039 16 D CA 0.069 54.096 54.000 0.046 0.000 0.866 16 D CB -0.239 40.553 40.800 -0.014 0.000 0.913 16 D HN 0.143 nan 8.370 nan 0.000 0.523 17 E N -0.077 120.209 120.200 0.144 0.000 2.227 17 E HA 0.513 4.863 4.350 0.000 0.000 0.268 17 E C -0.315 176.420 176.600 0.225 0.000 0.990 17 E CA -0.928 55.619 56.400 0.245 0.000 0.856 17 E CB 2.091 32.007 29.700 0.360 0.000 1.159 17 E HN 0.072 nan 8.360 nan 0.000 0.401 18 L N 1.133 122.529 121.223 0.289 0.000 2.343 18 L HA 0.337 4.677 4.340 0.000 0.000 0.275 18 L C 0.035 177.028 176.870 0.205 0.000 1.056 18 L CA -0.561 54.396 54.840 0.195 0.000 0.804 18 L CB 1.507 43.655 42.059 0.148 0.000 1.203 18 L HN 0.462 nan 8.230 nan 0.000 0.440 19 T N 4.334 118.944 114.554 0.094 0.000 2.767 19 T HA 0.569 4.919 4.350 0.000 0.000 0.288 19 T C -0.169 174.558 174.700 0.044 0.000 0.963 19 T CA -0.239 61.890 62.100 0.048 0.000 1.019 19 T CB 0.534 69.397 68.868 -0.008 0.000 0.923 19 T HN 0.435 nan 8.240 nan 0.000 0.468 20 I N 0.404 121.016 120.570 0.070 0.000 2.785 20 I HA 0.822 4.993 4.170 0.000 0.000 0.302 20 I C -0.853 175.304 176.117 0.067 0.000 1.069 20 I CA -1.297 60.026 61.300 0.038 0.000 1.045 20 I CB 2.146 40.147 38.000 0.002 0.000 1.236 20 I HN 0.238 nan 8.210 nan 0.000 0.429 21 R N 3.336 123.860 120.500 0.040 0.000 2.744 21 R HA 0.510 4.850 4.340 0.000 0.000 0.279 21 R C -1.090 175.231 176.300 0.034 0.000 0.977 21 R CA -1.098 55.030 56.100 0.048 0.000 0.906 21 R CB 2.535 32.850 30.300 0.025 0.000 1.197 21 R HN 0.606 nan 8.270 nan 0.000 0.463 22 V N 1.903 121.837 119.914 0.032 0.000 2.681 22 V HA 0.057 4.177 4.120 0.000 0.000 0.306 22 V C 1.595 177.682 176.094 -0.012 0.000 1.077 22 V CA 2.192 64.490 62.300 -0.003 0.000 1.224 22 V CB 0.479 32.282 31.823 -0.033 0.000 0.879 22 V HN 1.114 nan 8.190 nan 0.000 0.494 23 G N 3.319 112.109 108.800 -0.018 0.000 2.258 23 G HA2 -0.204 3.756 3.960 0.000 0.000 0.233 23 G HA3 -0.204 3.756 3.960 0.000 0.000 0.233 23 G C 0.123 175.016 174.900 -0.012 0.000 1.006 23 G CA 0.163 45.253 45.100 -0.017 0.000 0.620 23 G HN 0.676 nan 8.290 nan 0.000 0.511 24 E N 0.234 120.427 120.200 -0.011 0.000 2.404 24 E HA 0.466 4.816 4.350 0.000 0.000 0.261 24 E C 0.148 176.736 176.600 -0.021 0.000 1.074 24 E CA 0.133 56.521 56.400 -0.019 0.000 0.917 24 E CB 0.902 30.584 29.700 -0.031 0.000 0.965 24 E HN 0.428 nan 8.360 nan 0.000 0.433 25 I N 3.286 123.844 120.570 -0.020 0.000 2.378 25 I HA 0.221 4.392 4.170 0.000 0.000 0.291 25 I C -0.403 175.697 176.117 -0.028 0.000 0.992 25 I CA -0.781 60.515 61.300 -0.007 0.000 1.154 25 I CB 1.064 39.068 38.000 0.008 0.000 1.315 25 I HN 0.230 nan 8.210 nan 0.000 0.448 26 I N 6.234 126.783 120.570 -0.034 0.000 2.336 26 I HA 0.399 4.569 4.170 0.000 0.000 0.292 26 I C 0.263 176.408 176.117 0.048 0.000 0.991 26 I CA -0.518 60.734 61.300 -0.081 0.000 1.227 26 I CB 0.963 38.768 38.000 -0.325 0.000 1.366 26 I HN 0.532 nan 8.210 nan 0.000 0.466 27 R N 4.067 124.596 120.500 0.048 0.000 2.486 27 R HA 0.304 4.644 4.340 0.000 0.000 0.286 27 R C 0.084 176.449 176.300 0.108 0.000 0.999 27 R CA -0.874 55.274 56.100 0.081 0.000 0.993 27 R CB 0.652 30.983 30.300 0.050 0.000 1.084 27 R HN 0.622 nan 8.270 nan 0.000 0.487 28 N N 0.323 119.094 118.700 0.119 0.000 2.726 28 N HA -0.156 4.584 4.740 0.000 0.000 0.253 28 N C -1.462 174.128 175.510 0.133 0.000 1.059 28 N CA 0.300 53.416 53.050 0.109 0.000 0.701 28 N CB -0.641 37.892 38.487 0.077 0.000 0.899 28 N HN 0.390 nan 8.380 nan 0.000 0.548 29 V N 1.238 121.263 119.914 0.185 0.000 2.509 29 V HA 0.417 4.537 4.120 0.000 0.000 0.284 29 V C 0.689 176.851 176.094 0.113 0.000 1.047 29 V CA -0.128 62.276 62.300 0.174 0.000 0.952 29 V CB 1.605 33.561 31.823 0.222 0.000 0.988 29 V HN 0.268 nan 8.190 nan 0.000 0.469 30 K N 3.169 123.591 120.400 0.037 0.000 2.324 30 K HA 0.478 4.798 4.320 0.000 0.000 0.253 30 K C -0.590 175.981 176.600 -0.049 0.000 0.932 30 K CA -0.689 55.607 56.287 0.015 0.000 0.799 30 K CB 1.862 34.373 32.500 0.018 0.000 1.154 30 K HN 0.604 nan 8.250 nan 0.000 0.425 31 K N 3.547 123.932 120.400 -0.025 0.000 2.258 31 K HA 0.303 4.624 4.320 0.000 0.000 0.284 31 K C -0.740 175.839 176.600 -0.035 0.000 1.051 31 K CA -0.329 55.927 56.287 -0.051 0.000 0.923 31 K CB 0.438 32.933 32.500 -0.009 0.000 1.046 31 K HN 0.479 nan 8.250 nan 0.000 0.474 32 L N 3.971 125.167 121.223 -0.044 0.000 2.399 32 L HA 0.145 4.485 4.340 0.000 0.000 0.265 32 L C 1.698 178.564 176.870 -0.006 0.000 1.089 32 L CA -0.680 54.147 54.840 -0.022 0.000 0.802 32 L CB 1.276 43.325 42.059 -0.016 0.000 1.180 32 L HN 0.773 nan 8.230 nan 0.000 0.454 33 Q N 0.698 120.493 119.800 -0.009 0.000 2.112 33 Q HA -0.188 4.152 4.340 0.000 0.000 0.206 33 Q C 0.408 176.410 176.000 0.003 0.000 0.987 33 Q CA 1.246 57.046 55.803 -0.006 0.000 0.858 33 Q CB 0.015 28.745 28.738 -0.014 0.000 0.905 33 Q HN 0.550 nan 8.270 nan 0.000 0.420 34 E N 2.268 122.469 120.200 0.002 0.000 2.341 34 E HA -0.028 4.323 4.350 0.000 0.000 0.256 34 E C -0.864 175.798 176.600 0.102 0.000 1.125 34 E CA -0.158 56.256 56.400 0.022 0.000 0.939 34 E CB 0.253 29.927 29.700 -0.042 0.000 0.991 34 E HN 0.099 nan 8.360 nan 0.000 0.458 35 E N 2.949 123.201 120.200 0.088 0.000 2.529 35 E HA 0.075 4.426 4.350 0.000 0.000 0.259 35 E C 0.947 177.635 176.600 0.146 0.000 0.966 35 E CA 0.497 56.948 56.400 0.085 0.000 0.937 35 E CB 0.468 30.201 29.700 0.056 0.000 0.923 35 E HN 0.876 nan 8.360 nan 0.000 0.468 36 G N 2.104 110.922 108.800 0.030 0.000 2.175 36 G HA2 -0.261 3.700 3.960 0.000 0.000 0.244 36 G HA3 -0.261 3.700 3.960 0.000 0.000 0.244 36 G C -0.617 174.027 174.900 -0.427 0.000 0.982 36 G CA -0.217 44.803 45.100 -0.133 0.000 0.641 36 G HN 0.519 nan 8.290 nan 0.000 0.527 37 W N -0.113 121.074 121.300 -0.188 0.000 2.761 37 W HA 0.811 5.471 4.660 0.000 0.000 0.340 37 W C 0.187 176.471 176.519 -0.392 0.000 1.072 37 W CA -1.001 56.167 57.345 -0.294 0.000 1.215 37 W CB 1.354 30.682 29.460 -0.219 0.000 1.420 37 W HN 0.092 nan 8.180 nan 0.000 0.519 38 L N 1.255 122.194 121.223 -0.473 0.000 2.309 38 L HA 0.614 4.954 4.340 0.000 0.000 0.261 38 L C -0.558 175.963 176.870 -0.581 0.000 1.021 38 L CA -1.245 53.196 54.840 -0.666 0.000 0.823 38 L CB 2.321 43.639 42.059 -1.235 0.000 1.366 38 L HN 0.373 nan 8.230 nan 0.000 0.423 39 E N -0.151 119.887 120.200 -0.270 0.000 2.248 39 E HA 0.727 5.078 4.350 0.000 0.000 0.267 39 E C -1.085 175.624 176.600 0.182 0.000 0.877 39 E CA -0.507 55.898 56.400 0.009 0.000 0.759 39 E CB 2.427 32.138 29.700 0.018 0.000 1.182 39 E HN 0.737 nan 8.360 nan 0.000 0.418 40 G N 2.539 111.551 108.800 0.353 0.000 2.550 40 G HA2 0.285 4.245 3.960 0.000 0.000 0.293 40 G HA3 0.285 4.245 3.960 0.000 0.000 0.293 40 G C -1.509 173.491 174.900 0.166 0.000 1.402 40 G CA -0.768 44.504 45.100 0.288 0.000 0.784 40 G HN 0.498 nan 8.290 nan 0.000 0.482 41 E N -0.527 119.726 120.200 0.089 0.000 2.166 41 E HA 0.568 4.918 4.350 0.000 0.000 0.275 41 E C -1.395 175.205 176.600 0.001 0.000 0.941 41 E CA -0.695 55.733 56.400 0.046 0.000 0.784 41 E CB 2.748 32.474 29.700 0.045 0.000 1.115 41 E HN 0.306 nan 8.360 nan 0.000 0.399 42 L N 3.501 124.719 121.223 -0.009 0.000 2.470 42 L HA 0.382 4.722 4.340 0.000 0.000 0.268 42 L C -0.996 175.868 176.870 -0.010 0.000 0.964 42 L CA -0.353 54.469 54.840 -0.031 0.000 0.839 42 L CB 1.302 43.317 42.059 -0.072 0.000 1.276 42 L HN 0.484 nan 8.230 nan 0.000 0.403 43 N N 3.919 122.614 118.700 -0.007 0.000 2.740 43 N HA -0.192 4.548 4.740 0.000 0.000 0.248 43 N C 0.935 176.449 175.510 0.006 0.000 1.062 43 N CA 1.346 54.395 53.050 -0.001 0.000 0.704 43 N CB -1.457 37.029 38.487 -0.001 0.000 0.968 43 N HN 1.379 nan 8.380 nan 0.000 0.547 44 G N -0.581 108.224 108.800 0.009 0.000 2.166 44 G HA2 -0.389 3.572 3.960 0.000 0.000 0.260 44 G HA3 -0.389 3.572 3.960 0.000 0.000 0.260 44 G C 0.059 174.970 174.900 0.018 0.000 0.986 44 G CA 0.941 46.049 45.100 0.014 0.000 0.683 44 G HN 0.816 nan 8.290 nan 0.000 0.527 45 R N -0.150 120.362 120.500 0.020 0.000 2.599 45 R HA 0.645 4.985 4.340 0.000 0.000 0.295 45 R C 0.106 176.430 176.300 0.041 0.000 0.963 45 R CA -0.973 55.144 56.100 0.028 0.000 0.883 45 R CB 0.879 31.196 30.300 0.027 0.000 1.171 45 R HN 0.215 nan 8.270 nan 0.000 0.450 46 R N 1.925 122.455 120.500 0.049 0.000 2.368 46 R HA 0.549 4.889 4.340 0.000 0.000 0.302 46 R C -0.374 175.979 176.300 0.087 0.000 1.002 46 R CA -0.400 55.742 56.100 0.071 0.000 0.929 46 R CB 1.988 32.325 30.300 0.062 0.000 1.073 46 R HN 0.869 nan 8.270 nan 0.000 0.464 47 G N 1.616 110.498 108.800 0.136 0.000 2.600 47 G HA2 0.354 4.314 3.960 0.000 0.000 0.293 47 G HA3 0.354 4.314 3.960 0.000 0.000 0.293 47 G C -1.242 173.811 174.900 0.256 0.000 1.408 47 G CA -0.789 44.406 45.100 0.159 0.000 0.782 47 G HN 0.200 nan 8.290 nan 0.000 0.482 48 M N 0.556 120.304 119.600 0.247 0.000 2.277 48 M HA 0.638 5.118 4.480 0.000 0.000 0.350 48 M C -0.713 175.903 176.300 0.527 0.000 1.180 48 M CA -0.632 54.841 55.300 0.288 0.000 1.103 48 M CB 0.494 33.178 32.600 0.140 0.000 1.577 48 M HN 0.591 nan 8.290 nan 0.000 0.459 49 F N 0.832 120.943 119.950 0.270 0.000 2.654 49 F HA 0.812 5.339 4.527 0.000 0.000 0.308 49 F C -3.040 172.420 175.800 -0.567 0.000 1.108 49 F CA -2.368 55.590 58.000 -0.071 0.000 0.957 49 F CB 1.113 40.053 39.000 -0.100 0.000 1.309 49 F HN 0.280 nan 8.300 nan 0.000 0.446 50 P HA 0.143 nan 4.420 nan 0.000 0.280 50 P C -0.245 176.727 177.300 -0.547 0.000 1.244 50 P CA -0.044 62.265 63.100 -1.318 0.000 0.784 50 P CB 1.270 32.107 31.700 -1.437 0.000 0.913 51 D N 1.899 122.005 120.400 -0.490 0.000 2.312 51 D HA -0.148 4.492 4.640 0.000 0.000 0.211 51 D C 0.763 177.061 176.300 -0.003 0.000 0.964 51 D CA 0.926 54.795 54.000 -0.219 0.000 0.877 51 D CB -0.829 39.846 40.800 -0.208 0.000 0.924 51 D HN 0.289 nan 8.370 nan 0.000 0.515 52 N N -0.214 118.495 118.700 0.015 0.000 2.270 52 N HA -0.025 4.715 4.740 0.000 0.000 0.198 52 N C 0.113 175.642 175.510 0.033 0.000 1.117 52 N CA -0.212 52.850 53.050 0.020 0.000 0.845 52 N CB -0.522 37.915 38.487 -0.083 0.000 0.980 52 N HN 0.145 nan 8.380 nan 0.000 0.486 53 F N 0.683 120.631 119.950 -0.003 0.000 2.678 53 F HA 0.267 4.795 4.527 0.001 0.000 0.305 53 F C 0.816 176.769 175.800 0.255 0.000 1.090 53 F CA -0.586 57.516 58.000 0.169 0.000 1.272 53 F CB 0.462 39.516 39.000 0.090 0.000 1.060 53 F HN -0.095 nan 8.300 nan 0.000 0.576 54 V N -2.540 117.599 119.914 0.375 0.000 3.181 54 V HA 0.610 4.730 4.120 0.000 0.000 0.308 54 V C -0.967 175.331 176.094 0.339 0.000 1.214 54 V CA -1.242 61.275 62.300 0.360 0.000 1.053 54 V CB 2.390 34.494 31.823 0.467 0.000 1.069 54 V HN -0.046 nan 8.190 nan 0.000 0.441 55 K N 0.955 121.527 120.400 0.287 0.000 2.427 55 K HA 0.438 4.758 4.320 0.000 0.000 0.252 55 K C -0.499 176.040 176.600 -0.103 0.000 0.931 55 K CA -0.473 55.893 56.287 0.132 0.000 0.793 55 K CB 2.376 34.905 32.500 0.049 0.000 1.211 55 K HN 1.035 nan 8.250 nan 0.000 0.426 56 E N 4.325 124.256 120.200 -0.447 0.000 2.415 56 E HA 0.011 4.361 4.350 0.000 0.000 0.263 56 E C -0.681 175.672 176.600 -0.412 0.000 0.995 56 E CA -0.136 55.691 56.400 -0.955 0.000 0.915 56 E CB 0.495 29.759 29.700 -0.726 0.000 0.951 56 E HN 0.438 nan 8.360 nan 0.000 0.449 57 I N 5.981 126.347 120.570 -0.339 0.000 2.379 57 I HA 0.031 4.201 4.170 0.000 0.000 0.290 57 I C 0.982 177.021 176.117 -0.130 0.000 1.063 57 I CA 0.218 61.423 61.300 -0.157 0.000 1.351 57 I CB 0.729 38.677 38.000 -0.087 0.000 1.410 57 I HN 0.606 nan 8.210 nan 0.000 0.505 58 K N 5.143 125.486 120.400 -0.095 0.000 2.412 58 K HA 0.484 4.804 4.320 0.000 0.000 0.201 58 K C 0.636 177.209 176.600 -0.044 0.000 1.275 58 K CA -0.040 56.208 56.287 -0.066 0.000 0.910 58 K CB 0.636 33.098 32.500 -0.063 0.000 1.346 58 K HN 0.627 nan 8.250 nan 0.000 0.490 59 R N 0.000 120.475 120.500 -0.041 0.000 2.786 59 R HA 0.000 4.340 4.340 0.000 0.000 0.208 59 R CA 0.000 nan 56.100 nan 0.000 0.921 59 R CB 0.000 nan 30.300 nan 0.000 0.687 59 R HN 0.000 nan 8.270 nan 0.000 0.535