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 2drm_1_C DATA FIRST_RESID 2 DATA SEQUENCE GPGIQVKALY DYDAQTGDEL TFKEGDTIIV HQKDPAGWWE GELNGKRGWV DATA SEQUENCE PANYVQDI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 2 G C 0.000 174.912 174.900 0.019 0.000 0.946 2 G CA 0.000 45.102 45.100 0.004 0.000 0.502 3 P HA 0.397 nan 4.420 nan 0.000 0.236 3 P C 0.696 178.068 177.300 0.120 0.000 1.177 3 P CA 1.605 64.769 63.100 0.106 0.000 0.773 3 P CB 0.732 32.513 31.700 0.134 0.000 0.878 4 G N 0.606 109.409 108.800 0.006 0.000 2.369 4 G HA2 0.259 4.221 3.960 0.004 0.000 0.293 4 G HA3 0.259 4.221 3.960 0.004 0.000 0.293 4 G C -1.223 173.625 174.900 -0.087 0.000 1.301 4 G CA -0.571 44.494 45.100 -0.059 0.000 0.913 4 G HN 0.299 nan 8.290 nan 0.000 0.540 5 I N -1.989 118.515 120.570 -0.110 0.000 2.713 5 I HA 0.699 4.871 4.170 0.004 0.000 0.300 5 I C 0.120 176.183 176.117 -0.090 0.000 1.009 5 I CA -0.851 60.395 61.300 -0.090 0.000 1.305 5 I CB 1.218 39.162 38.000 -0.093 0.000 1.430 5 I HN 0.496 nan 8.210 nan 0.000 0.546 6 Q N 3.723 123.485 119.800 -0.064 0.000 2.256 6 Q HA 0.560 4.902 4.340 0.004 0.000 0.254 6 Q C -0.677 175.299 176.000 -0.040 0.000 0.916 6 Q CA -0.778 54.991 55.803 -0.057 0.000 0.932 6 Q CB 2.248 30.959 28.738 -0.044 0.000 1.207 6 Q HN 0.695 nan 8.270 nan 0.000 0.426 7 V N -2.177 117.712 119.914 -0.041 0.000 3.001 7 V HA 0.934 5.056 4.120 0.004 0.000 0.314 7 V C -0.739 175.320 176.094 -0.059 0.000 1.099 7 V CA -1.019 61.265 62.300 -0.026 0.000 0.989 7 V CB 1.371 33.206 31.823 0.020 0.000 1.040 7 V HN 0.675 nan 8.190 nan 0.000 0.434 8 K N 1.489 121.853 120.400 -0.060 0.000 2.206 8 K HA 0.921 5.243 4.320 0.004 0.000 0.264 8 K C 0.112 176.649 176.600 -0.105 0.000 0.967 8 K CA -0.427 55.815 56.287 -0.075 0.000 0.844 8 K CB 1.381 33.844 32.500 -0.061 0.000 1.099 8 K HN 2.194 nan 8.250 nan 0.000 0.441 9 A N 2.105 124.858 122.820 -0.112 0.000 2.454 9 A HA 0.466 4.788 4.320 0.004 0.000 0.260 9 A C 1.014 178.548 177.584 -0.083 0.000 1.106 9 A CA -0.363 51.631 52.037 -0.071 0.000 0.780 9 A CB -0.230 18.809 19.000 0.065 0.000 1.044 9 A HN 0.832 nan 8.150 nan 0.000 0.498 10 L N 1.548 122.617 121.223 -0.257 0.000 2.375 10 L HA 0.122 4.464 4.340 0.004 0.000 0.215 10 L C -0.355 176.025 176.870 -0.817 0.000 1.108 10 L CA 0.633 55.077 54.840 -0.659 0.000 0.830 10 L CB -0.345 41.038 42.059 -1.127 0.000 0.959 10 L HN 0.792 nan 8.230 nan 0.000 0.457 11 Y N -2.310 118.055 120.300 0.109 0.000 2.615 11 Y HA 0.354 4.906 4.550 0.003 0.000 0.341 11 Y C -0.523 175.560 175.900 0.305 0.000 1.089 11 Y CA -1.900 56.261 58.100 0.102 0.000 1.049 11 Y CB 0.581 38.960 38.460 -0.136 0.000 1.296 11 Y HN -0.223 nan 8.280 nan 0.000 0.470 12 D N 0.803 121.418 120.400 0.358 0.000 2.414 12 D HA 0.106 4.748 4.640 0.004 0.000 0.242 12 D C -1.263 175.164 176.300 0.211 0.000 1.129 12 D CA 0.608 54.740 54.000 0.220 0.000 0.885 12 D CB 0.660 41.528 40.800 0.113 0.000 1.198 12 D HN 0.494 nan 8.370 nan 0.000 0.437 13 Y N 1.031 121.089 120.300 -0.404 0.000 2.421 13 Y HA 0.199 4.751 4.550 0.004 0.000 0.339 13 Y C -1.424 174.199 175.900 -0.463 0.000 0.996 13 Y CA -0.904 56.879 58.100 -0.530 0.000 1.046 13 Y CB 1.536 39.381 38.460 -1.026 0.000 1.226 13 Y HN 0.190 nan 8.280 nan 0.000 0.445 14 D N 5.276 125.069 120.400 -1.012 0.000 2.303 14 D HA 0.435 5.078 4.640 0.004 0.000 0.236 14 D C -0.427 175.333 176.300 -0.900 0.000 1.068 14 D CA -0.267 53.317 54.000 -0.693 0.000 0.830 14 D CB 1.877 42.441 40.800 -0.392 0.000 1.109 14 D HN 0.806 nan 8.370 nan 0.000 0.496 15 A N 2.459 125.022 122.820 -0.428 0.000 2.567 15 A HA -0.057 4.265 4.320 0.004 0.000 0.240 15 A C 1.055 178.555 177.584 -0.140 0.000 1.053 15 A CA 0.365 52.322 52.037 -0.133 0.000 0.755 15 A CB 0.447 19.471 19.000 0.039 0.000 0.978 15 A HN 0.424 nan 8.150 nan 0.000 0.507 16 Q N 0.557 120.331 119.800 -0.044 0.000 2.378 16 Q HA 0.096 4.438 4.340 0.004 0.000 0.229 16 Q C 0.931 176.915 176.000 -0.027 0.000 0.882 16 Q CA 1.415 57.193 55.803 -0.041 0.000 0.936 16 Q CB 0.421 29.160 28.738 0.002 0.000 1.092 16 Q HN 1.013 nan 8.270 nan 0.000 0.535 17 T N -3.578 110.965 114.554 -0.019 0.000 2.716 17 T HA 0.659 5.011 4.350 0.004 0.000 0.286 17 T C 0.322 175.026 174.700 0.007 0.000 1.052 17 T CA -0.498 61.580 62.100 -0.036 0.000 1.024 17 T CB 1.354 70.160 68.868 -0.103 0.000 1.349 17 T HN 0.062 nan 8.240 nan 0.000 0.525 18 G N 0.294 109.101 108.800 0.011 0.000 2.305 18 G HA2 0.397 4.359 3.960 0.004 0.000 0.243 18 G HA3 0.397 4.359 3.960 0.004 0.000 0.243 18 G C -0.060 174.912 174.900 0.120 0.000 1.288 18 G CA 0.202 45.333 45.100 0.051 0.000 0.901 18 G HN 0.930 nan 8.290 nan 0.000 0.516 19 D N 0.148 120.617 120.400 0.115 0.000 3.076 19 D HA -0.142 4.501 4.640 0.004 0.000 0.218 19 D C 0.600 177.036 176.300 0.226 0.000 1.156 19 D CA 1.598 55.677 54.000 0.131 0.000 0.921 19 D CB -0.948 39.919 40.800 0.112 0.000 1.113 19 D HN 0.737 nan 8.370 nan 0.000 0.418 20 E N -0.213 120.136 120.200 0.249 0.000 2.313 20 E HA 0.448 4.800 4.350 0.004 0.000 0.272 20 E C 0.542 177.328 176.600 0.310 0.000 1.038 20 E CA -0.598 56.012 56.400 0.349 0.000 0.863 20 E CB 1.148 31.056 29.700 0.347 0.000 1.060 20 E HN 0.175 nan 8.360 nan 0.000 0.402 21 L N 1.734 123.199 121.223 0.404 0.000 2.350 21 L HA 0.241 4.584 4.340 0.004 0.000 0.275 21 L C 0.334 177.450 176.870 0.410 0.000 1.099 21 L CA -0.288 54.782 54.840 0.384 0.000 0.808 21 L CB 1.082 43.404 42.059 0.439 0.000 1.149 21 L HN 0.477 nan 8.230 nan 0.000 0.442 22 T N 3.110 117.813 114.554 0.247 0.000 2.837 22 T HA 0.644 4.997 4.350 0.004 0.000 0.285 22 T C -0.559 174.276 174.700 0.226 0.000 0.984 22 T CA -0.170 61.981 62.100 0.085 0.000 1.049 22 T CB 0.666 69.539 68.868 0.008 0.000 0.947 22 T HN 0.397 nan 8.240 nan 0.000 0.472 23 F N -0.264 119.788 119.950 0.170 0.000 2.711 23 F HA 0.773 5.301 4.527 0.003 0.000 0.313 23 F C -0.998 174.890 175.800 0.148 0.000 1.141 23 F CA -1.516 56.572 58.000 0.147 0.000 0.941 23 F CB 1.344 40.440 39.000 0.159 0.000 1.349 23 F HN 0.196 nan 8.300 nan 0.000 0.464 24 K N 0.435 121.067 120.400 0.388 0.000 2.267 24 K HA 0.270 4.592 4.320 0.004 0.000 0.246 24 K C -1.006 175.780 176.600 0.310 0.000 0.954 24 K CA -1.068 55.376 56.287 0.261 0.000 0.824 24 K CB 2.281 34.871 32.500 0.151 0.000 1.167 24 K HN 0.836 nan 8.250 nan 0.000 0.431 25 E N 0.330 120.668 120.200 0.229 0.000 2.608 25 E HA -0.115 4.237 4.350 0.004 0.000 0.259 25 E C 0.531 177.185 176.600 0.091 0.000 0.951 25 E CA 1.396 57.882 56.400 0.142 0.000 0.945 25 E CB 0.037 29.786 29.700 0.083 0.000 0.916 25 E HN 0.779 nan 8.360 nan 0.000 0.477 26 G N 4.068 112.897 108.800 0.049 0.000 2.213 26 G HA2 -0.225 3.737 3.960 0.004 0.000 0.236 26 G HA3 -0.225 3.737 3.960 0.004 0.000 0.236 26 G C -0.027 174.892 174.900 0.031 0.000 0.991 26 G CA 0.082 45.197 45.100 0.025 0.000 0.629 26 G HN 0.667 nan 8.290 nan 0.000 0.517 27 D N 1.525 121.964 120.400 0.065 0.000 2.414 27 D HA 0.416 5.058 4.640 0.004 0.000 0.242 27 D C 0.424 176.715 176.300 -0.015 0.000 1.129 27 D CA 0.846 54.875 54.000 0.049 0.000 0.885 27 D CB 0.899 41.766 40.800 0.111 0.000 1.198 27 D HN 0.114 nan 8.370 nan 0.000 0.437 28 T N 3.112 117.655 114.554 -0.017 0.000 2.767 28 T HA 0.460 4.812 4.350 0.004 0.000 0.288 28 T C 0.482 175.148 174.700 -0.057 0.000 0.963 28 T CA -0.373 61.702 62.100 -0.042 0.000 1.019 28 T CB 0.507 69.359 68.868 -0.027 0.000 0.923 28 T HN 0.159 nan 8.240 nan 0.000 0.468 29 I N 3.786 124.300 120.570 -0.094 0.000 2.474 29 I HA 0.399 4.572 4.170 0.004 0.000 0.294 29 I C -0.292 175.759 176.117 -0.109 0.000 1.005 29 I CA -1.099 60.136 61.300 -0.109 0.000 1.113 29 I CB 1.728 39.617 38.000 -0.184 0.000 1.289 29 I HN 0.340 nan 8.210 nan 0.000 0.436 30 I N 6.458 126.943 120.570 -0.142 0.000 2.352 30 I HA 0.177 4.350 4.170 0.004 0.000 0.290 30 I C 0.027 175.948 176.117 -0.326 0.000 1.036 30 I CA -0.406 60.752 61.300 -0.238 0.000 1.336 30 I CB 1.221 39.037 38.000 -0.305 0.000 1.407 30 I HN 0.149 nan 8.210 nan 0.000 0.497 31 V N 7.533 127.303 119.914 -0.241 0.000 2.334 31 V HA 0.161 4.284 4.120 0.004 0.000 0.267 31 V C 1.339 177.288 176.094 -0.243 0.000 1.040 31 V CA -0.447 61.747 62.300 -0.176 0.000 0.866 31 V CB 0.589 32.370 31.823 -0.070 0.000 1.019 31 V HN 0.639 nan 8.190 nan 0.000 0.468 32 H N 2.539 121.584 119.070 -0.041 0.000 2.372 32 H HA 0.148 4.705 4.556 0.003 0.000 0.301 32 H C 0.345 175.620 175.328 -0.087 0.000 1.065 32 H CA 0.881 56.893 56.048 -0.060 0.000 1.364 32 H CB 0.576 30.306 29.762 -0.053 0.000 1.406 32 H HN 0.517 nan 8.280 nan 0.000 0.521 33 Q N 0.359 120.171 119.800 0.021 0.000 2.315 33 Q HA 0.284 4.626 4.340 0.004 0.000 0.273 33 Q C -0.520 175.348 176.000 -0.220 0.000 1.053 33 Q CA -0.429 55.335 55.803 -0.065 0.000 0.817 33 Q CB 2.512 31.262 28.738 0.021 0.000 1.326 33 Q HN 0.152 nan 8.270 nan 0.000 0.423 34 K N 1.970 122.092 120.400 -0.464 0.000 2.363 34 K HA 0.216 4.538 4.320 0.004 0.000 0.240 34 K C -0.919 175.535 176.600 -0.243 0.000 1.169 34 K CA -0.224 55.450 56.287 -1.022 0.000 1.131 34 K CB 0.091 31.878 32.500 -1.188 0.000 1.771 34 K HN 0.466 nan 8.250 nan 0.000 0.380 35 D N 3.196 123.693 120.400 0.163 0.000 2.423 35 D HA 0.017 4.660 4.640 0.004 0.000 0.238 35 D C -2.064 174.448 176.300 0.353 0.000 1.142 35 D CA -0.839 53.347 54.000 0.310 0.000 0.884 35 D CB 0.296 41.392 40.800 0.493 0.000 1.199 35 D HN 0.205 nan 8.370 nan 0.000 0.438 36 P HA 0.193 nan 4.420 nan 0.000 0.272 36 P C -0.256 177.150 177.300 0.177 0.000 1.223 36 P CA -0.166 63.049 63.100 0.191 0.000 0.784 36 P CB 1.178 32.953 31.700 0.124 0.000 0.923 37 A N 0.982 123.885 122.820 0.137 0.000 3.974 37 A HA 0.139 4.461 4.320 0.004 0.000 0.197 37 A C 1.250 178.904 177.584 0.116 0.000 1.204 37 A CA 1.011 53.107 52.037 0.099 0.000 1.540 37 A CB -2.278 16.756 19.000 0.057 0.000 0.900 37 A HN 1.188 nan 8.150 nan 0.000 0.773 38 G N -3.392 105.433 108.800 0.042 0.000 2.195 38 G HA2 -0.268 3.694 3.960 0.004 0.000 0.246 38 G HA3 -0.268 3.694 3.960 0.004 0.000 0.246 38 G C -0.192 174.353 174.900 -0.592 0.000 0.984 38 G CA 0.593 45.545 45.100 -0.246 0.000 0.633 38 G HN 1.535 nan 8.290 nan 0.000 0.525 39 W N -0.016 121.194 121.300 -0.151 0.000 2.600 39 W HA 0.765 5.427 4.660 0.003 0.000 0.325 39 W C -0.561 176.212 176.519 0.423 0.000 1.034 39 W CA -1.286 56.024 57.345 -0.059 0.000 1.226 39 W CB 0.910 30.184 29.460 -0.310 0.000 1.379 39 W HN 0.055 nan 8.180 nan 0.000 0.466 40 W N 1.720 123.309 121.300 0.481 0.000 2.578 40 W HA 0.395 5.057 4.660 0.003 0.000 0.346 40 W C 0.051 176.828 176.519 0.431 0.000 1.075 40 W CA -1.894 55.695 57.345 0.407 0.000 1.233 40 W CB 0.806 30.366 29.460 0.166 0.000 1.358 40 W HN 0.259 nan 8.180 nan 0.000 0.574 41 E N 1.099 121.558 120.200 0.432 0.000 2.129 41 E HA 0.432 4.784 4.350 0.004 0.000 0.283 41 E C 0.490 177.185 176.600 0.158 0.000 1.080 41 E CA 0.010 56.468 56.400 0.096 0.000 0.867 41 E CB 0.608 30.283 29.700 -0.043 0.000 1.056 41 E HN 0.491 nan 8.360 nan 0.000 0.404 42 G N 2.645 111.531 108.800 0.143 0.000 2.788 42 G HA2 0.480 4.442 3.960 0.004 0.000 0.293 42 G HA3 0.480 4.442 3.960 0.004 0.000 0.293 42 G C -1.092 173.862 174.900 0.089 0.000 1.305 42 G CA -0.425 44.719 45.100 0.074 0.000 1.005 42 G HN 0.453 nan 8.290 nan 0.000 0.496 43 E N -1.079 119.123 120.200 0.003 0.000 2.321 43 E HA 0.550 4.902 4.350 0.004 0.000 0.278 43 E C -2.215 174.403 176.600 0.030 0.000 0.902 43 E CA -0.702 55.739 56.400 0.069 0.000 0.758 43 E CB 2.483 32.298 29.700 0.191 0.000 1.213 43 E HN 0.392 nan 8.360 nan 0.000 0.426 44 L N 4.286 125.548 121.223 0.066 0.000 2.565 44 L HA 0.443 4.785 4.340 0.004 0.000 0.261 44 L C -1.324 175.590 176.870 0.074 0.000 0.932 44 L CA -0.208 54.670 54.840 0.063 0.000 0.878 44 L CB 1.807 43.919 42.059 0.088 0.000 1.333 44 L HN 0.697 nan 8.230 nan 0.000 0.409 45 N N 3.939 122.674 118.700 0.059 0.000 2.727 45 N HA -0.181 4.561 4.740 0.004 0.000 0.249 45 N C 0.922 176.462 175.510 0.051 0.000 1.048 45 N CA 1.758 54.842 53.050 0.055 0.000 0.714 45 N CB -1.228 37.298 38.487 0.065 0.000 0.959 45 N HN 1.466 nan 8.380 nan 0.000 0.544 46 G N -3.262 105.567 108.800 0.048 0.000 2.179 46 G HA2 -0.131 3.832 3.960 0.004 0.000 0.260 46 G HA3 -0.131 3.832 3.960 0.004 0.000 0.260 46 G C 0.094 175.019 174.900 0.042 0.000 0.977 46 G CA 1.319 46.443 45.100 0.041 0.000 0.641 46 G HN 1.067 nan 8.290 nan 0.000 0.533 47 K N -0.238 120.195 120.400 0.056 0.000 2.324 47 K HA 0.907 5.229 4.320 0.004 0.000 0.253 47 K C -0.145 176.494 176.600 0.065 0.000 0.932 47 K CA -0.078 56.242 56.287 0.055 0.000 0.799 47 K CB 1.367 33.908 32.500 0.068 0.000 1.154 47 K HN 0.772 nan 8.250 nan 0.000 0.425 48 R N 0.637 121.161 120.500 0.039 0.000 2.460 48 R HA 0.765 5.107 4.340 0.004 0.000 0.303 48 R C 0.177 176.469 176.300 -0.014 0.000 0.968 48 R CA 0.425 56.542 56.100 0.029 0.000 0.889 48 R CB 1.542 31.831 30.300 -0.019 0.000 1.123 48 R HN 1.066 nan 8.270 nan 0.000 0.455 49 G N 2.475 111.263 108.800 -0.021 0.000 2.430 49 G HA2 0.179 4.141 3.960 0.004 0.000 0.300 49 G HA3 0.179 4.141 3.960 0.004 0.000 0.300 49 G C -1.877 173.029 174.900 0.010 0.000 1.330 49 G CA -1.046 44.012 45.100 -0.070 0.000 0.813 49 G HN 0.526 nan 8.290 nan 0.000 0.487 50 W N -0.207 121.224 121.300 0.218 0.000 2.218 50 W HA 0.532 5.195 4.660 0.004 0.000 0.326 50 W C 0.083 176.855 176.519 0.422 0.000 1.276 50 W CA -0.448 57.089 57.345 0.319 0.000 1.210 50 W CB 1.645 31.262 29.460 0.262 0.000 1.143 50 W HN 0.219 nan 8.180 nan 0.000 0.563 51 V N 4.800 125.121 119.914 0.680 0.000 2.588 51 V HA 0.349 4.471 4.120 0.004 0.000 0.304 51 V C -2.047 174.014 176.094 -0.054 0.000 1.042 51 V CA -2.450 60.064 62.300 0.357 0.000 0.877 51 V CB 2.059 33.986 31.823 0.174 0.000 0.996 51 V HN 0.283 nan 8.190 nan 0.000 0.425 52 P HA 0.185 nan 4.420 nan 0.000 0.276 52 P C 0.417 177.224 177.300 -0.822 0.000 1.253 52 P CA -0.053 62.206 63.100 -1.401 0.000 0.766 52 P CB 1.413 32.065 31.700 -1.746 0.000 0.845 53 A N 4.787 126.978 122.820 -1.047 0.000 2.019 53 A HA -0.188 4.134 4.320 0.004 0.000 0.219 53 A C 1.638 178.785 177.584 -0.728 0.000 1.164 53 A CA 1.446 52.672 52.037 -1.352 0.000 0.644 53 A CB -1.055 16.723 19.000 -2.038 0.000 0.805 53 A HN 0.633 nan 8.150 nan 0.000 0.449 54 N N -1.700 116.749 118.700 -0.418 0.000 2.521 54 N HA -0.066 4.676 4.740 0.004 0.000 0.188 54 N C 0.532 176.098 175.510 0.093 0.000 1.146 54 N CA 0.586 53.551 53.050 -0.141 0.000 0.893 54 N CB -0.531 37.890 38.487 -0.110 0.000 0.975 54 N HN 0.474 nan 8.380 nan 0.000 0.451 55 Y N 0.600 120.830 120.300 -0.116 0.000 2.457 55 Y HA 0.240 4.792 4.550 0.003 0.000 0.263 55 Y C 0.949 176.857 175.900 0.013 0.000 1.164 55 Y CA -0.629 57.570 58.100 0.164 0.000 1.274 55 Y CB 0.370 38.983 38.460 0.255 0.000 1.097 55 Y HN 0.031 nan 8.280 nan 0.000 0.523 56 V N -1.611 118.309 119.914 0.011 0.000 2.914 56 V HA 0.608 4.730 4.120 0.004 0.000 0.314 56 V C -0.849 175.228 176.094 -0.030 0.000 1.084 56 V CA -1.114 61.155 62.300 -0.051 0.000 0.963 56 V CB 2.247 34.035 31.823 -0.058 0.000 1.025 56 V HN -0.004 nan 8.190 nan 0.000 0.432 57 Q N 1.225 121.004 119.800 -0.034 0.000 2.330 57 Q HA 0.424 4.766 4.340 0.004 0.000 0.269 57 Q C -1.305 174.702 176.000 0.011 0.000 1.022 57 Q CA -0.639 55.157 55.803 -0.012 0.000 0.796 57 Q CB 1.889 30.596 28.738 -0.052 0.000 1.271 57 Q HN 0.911 nan 8.270 nan 0.000 0.450 58 D N 3.646 124.070 120.400 0.041 0.000 2.458 58 D HA 0.188 4.830 4.640 0.004 0.000 0.243 58 D C 0.003 176.302 176.300 -0.001 0.000 1.146 58 D CA 0.589 54.605 54.000 0.027 0.000 0.877 58 D CB 0.407 41.225 40.800 0.031 0.000 1.176 58 D HN 0.496 nan 8.370 nan 0.000 0.461 59 I N 0.000 120.563 120.570 -0.012 0.000 2.984 59 I HA 0.000 4.172 4.170 0.004 0.000 0.288 59 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 59 I CB 0.000 37.986 38.000 -0.024 0.000 1.214 59 I HN 0.000 nan 8.210 nan 0.000 0.494