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 3krx_1_G DATA FIRST_RESID 8 DATA SEQUENCE SIAQARKLVE QLKMEANIDR IKVSKAAADL MAYCEAHAKE DPLLTPVPAS DATA SEQUENCE ENPFREKKFF 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.599 174.600 -0.001 0.000 1.055 8 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 8 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 9 I N 1.222 121.792 120.570 -0.001 0.000 2.439 9 I HA -0.110 4.060 4.170 -0.000 0.000 0.251 9 I C 2.498 178.614 176.117 -0.001 0.000 1.139 9 I CA 1.399 62.698 61.300 -0.001 0.000 1.438 9 I CB -0.476 37.523 38.000 -0.001 0.000 1.085 9 I HN 0.781 nan 8.210 nan 0.000 0.427 10 A N 0.398 123.218 122.820 -0.001 0.000 1.902 10 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 10 A C 2.282 179.865 177.584 -0.001 0.000 1.181 10 A CA 1.336 53.373 52.037 -0.001 0.000 0.623 10 A CB -0.444 18.555 19.000 -0.001 0.000 0.818 10 A HN 0.370 nan 8.150 nan 0.000 0.443 11 Q N -0.600 119.199 119.800 -0.001 0.000 2.124 11 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 11 Q C 2.407 178.406 176.000 -0.001 0.000 0.977 11 Q CA 1.596 57.398 55.803 -0.001 0.000 0.850 11 Q CB -0.536 28.201 28.738 -0.001 0.000 0.901 11 Q HN 0.681 nan 8.270 nan 0.000 0.429 12 A N 0.999 123.818 122.820 -0.001 0.000 1.872 12 A HA -0.120 4.200 4.320 -0.000 0.000 0.214 12 A C 2.124 179.707 177.584 -0.001 0.000 1.187 12 A CA 0.936 52.972 52.037 -0.001 0.000 0.614 12 A CB -0.334 18.665 19.000 -0.001 0.000 0.826 12 A HN 0.212 nan 8.150 nan 0.000 0.442 13 R N -0.335 120.165 120.500 -0.001 0.000 2.148 13 R HA -0.072 4.268 4.340 -0.000 0.000 0.227 13 R C 2.247 178.546 176.300 -0.001 0.000 1.103 13 R CA 1.309 57.408 56.100 -0.001 0.000 0.983 13 R CB -0.198 30.101 30.300 -0.001 0.000 0.874 13 R HN 0.570 nan 8.270 nan 0.000 0.451 14 K N 0.850 121.249 120.400 -0.001 0.000 2.057 14 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 14 K C 1.927 178.526 176.600 -0.002 0.000 1.049 14 K CA 1.151 57.437 56.287 -0.002 0.000 0.931 14 K CB -0.032 32.467 32.500 -0.002 0.000 0.714 14 K HN 0.048 nan 8.250 nan 0.000 0.440 15 L N 0.925 122.147 121.223 -0.002 0.000 2.027 15 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 15 L C 2.095 178.964 176.870 -0.002 0.000 1.074 15 L CA 1.283 56.122 54.840 -0.002 0.000 0.745 15 L CB -0.353 41.705 42.059 -0.002 0.000 0.898 15 L HN -0.035 nan 8.230 nan 0.000 0.433 16 V N -0.400 119.513 119.914 -0.002 0.000 2.407 16 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 16 V C 2.443 178.536 176.094 -0.001 0.000 1.055 16 V CA 1.927 64.226 62.300 -0.001 0.000 1.049 16 V CB -0.684 31.138 31.823 -0.001 0.000 0.662 16 V HN 0.492 nan 8.190 nan 0.000 0.455 17 E N -0.317 119.882 120.200 -0.001 0.000 2.106 17 E HA -0.280 4.070 4.350 -0.000 0.000 0.192 17 E C 2.252 178.851 176.600 -0.002 0.000 0.984 17 E CA 1.309 57.708 56.400 -0.001 0.000 0.806 17 E CB -0.084 29.615 29.700 -0.001 0.000 0.750 17 E HN 0.546 nan 8.360 nan 0.000 0.458 18 Q N 0.913 120.712 119.800 -0.002 0.000 2.049 18 Q HA -0.067 4.273 4.340 -0.000 0.000 0.198 18 Q C 1.962 177.961 176.000 -0.002 0.000 0.971 18 Q CA 1.205 57.007 55.803 -0.002 0.000 0.833 18 Q CB -0.095 28.642 28.738 -0.002 0.000 0.896 18 Q HN 0.255 nan 8.270 nan 0.000 0.434 19 L N 0.287 121.508 121.223 -0.002 0.000 2.275 19 L HA -0.094 4.246 4.340 -0.000 0.000 0.215 19 L C 2.444 179.313 176.870 -0.002 0.000 1.119 19 L CA 1.072 55.911 54.840 -0.002 0.000 0.790 19 L CB -0.362 41.696 42.059 -0.002 0.000 0.919 19 L HN 0.227 nan 8.230 nan 0.000 0.443 20 K N -0.046 120.353 120.400 -0.002 0.000 2.155 20 K HA -0.179 4.141 4.320 -0.000 0.000 0.203 20 K C 2.135 178.734 176.600 -0.002 0.000 1.052 20 K CA 1.117 57.403 56.287 -0.001 0.000 0.948 20 K CB 0.075 32.574 32.500 -0.001 0.000 0.728 20 K HN 0.075 nan 8.250 nan 0.000 0.448 21 M N 1.411 121.010 119.600 -0.002 0.000 2.319 21 M HA -0.076 4.404 4.480 -0.000 0.000 0.265 21 M C 1.285 177.584 176.300 -0.002 0.000 1.068 21 M CA 1.571 56.869 55.300 -0.002 0.000 1.118 21 M CB 0.174 32.773 32.600 -0.002 0.000 1.395 21 M HN 0.123 nan 8.290 nan 0.000 0.435 22 E N -1.097 119.101 120.200 -0.002 0.000 2.170 22 E HA -0.002 4.348 4.350 -0.000 0.000 0.191 22 E C 1.891 178.490 176.600 -0.002 0.000 0.981 22 E CA 0.852 57.251 56.400 -0.003 0.000 0.830 22 E CB -0.133 29.565 29.700 -0.003 0.000 0.775 22 E HN 0.547 nan 8.360 nan 0.000 0.470 23 A N 1.578 124.397 122.820 -0.002 0.000 2.014 23 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 23 A C 1.764 179.347 177.584 -0.002 0.000 1.163 23 A CA 0.998 53.033 52.037 -0.002 0.000 0.652 23 A CB -0.314 18.685 19.000 -0.001 0.000 0.808 23 A HN 0.062 nan 8.150 nan 0.000 0.449 24 N N 0.403 119.102 118.700 -0.002 0.000 2.375 24 N HA 0.127 4.867 4.740 -0.000 0.000 0.220 24 N C 0.069 175.579 175.510 -0.001 0.000 1.170 24 N CA -0.103 52.946 53.050 -0.001 0.000 0.833 24 N CB -0.457 38.029 38.487 -0.001 0.000 1.069 24 N HN 0.649 nan 8.380 nan 0.000 0.479 25 I N -1.886 118.683 120.570 -0.002 0.000 2.437 25 I HA 0.471 4.641 4.170 -0.000 0.000 0.298 25 I C -0.692 175.424 176.117 -0.001 0.000 0.984 25 I CA -1.143 60.156 61.300 -0.002 0.000 1.214 25 I CB 1.223 39.221 38.000 -0.003 0.000 1.365 25 I HN -0.080 nan 8.210 nan 0.000 0.469 26 D N 5.268 125.667 120.400 -0.001 0.000 2.313 26 D HA 0.470 5.110 4.640 -0.000 0.000 0.247 26 D C -0.601 175.699 176.300 -0.001 0.000 1.094 26 D CA -0.472 53.528 54.000 -0.000 0.000 0.925 26 D CB 0.910 41.710 40.800 0.000 0.000 1.188 26 D HN 0.597 nan 8.370 nan 0.000 0.430 27 R N 0.319 120.819 120.500 -0.000 0.000 2.750 27 R HA 0.588 4.928 4.340 -0.000 0.000 0.281 27 R C -0.252 176.048 176.300 0.000 0.000 0.972 27 R CA -1.064 55.036 56.100 -0.001 0.000 0.912 27 R CB 1.955 32.255 30.300 -0.001 0.000 1.187 27 R HN 0.662 nan 8.270 nan 0.000 0.464 28 I N -1.804 118.766 120.570 0.001 0.000 2.924 28 I HA 0.479 4.649 4.170 -0.000 0.000 0.316 28 I C -0.444 175.675 176.117 0.002 0.000 1.014 28 I CA -1.085 60.216 61.300 0.002 0.000 1.106 28 I CB 1.408 39.410 38.000 0.003 0.000 1.311 28 I HN 0.322 nan 8.210 nan 0.000 0.502 29 K N 2.130 122.532 120.400 0.003 0.000 2.270 29 K HA 0.202 4.522 4.320 -0.000 0.000 0.276 29 K C 0.872 177.474 176.600 0.003 0.000 1.023 29 K CA -0.532 55.757 56.287 0.003 0.000 0.955 29 K CB 1.883 34.385 32.500 0.003 0.000 0.975 29 K HN 0.507 nan 8.250 nan 0.000 0.471 30 V N 1.832 121.747 119.914 0.003 0.000 2.490 30 V HA -0.286 3.834 4.120 -0.000 0.000 0.250 30 V C 2.339 178.436 176.094 0.005 0.000 1.061 30 V CA 2.288 64.590 62.300 0.003 0.000 1.064 30 V CB -0.727 31.097 31.823 0.002 0.000 0.670 30 V HN 0.958 nan 8.190 nan 0.000 0.461 31 S N 0.942 116.645 115.700 0.005 0.000 2.359 31 S HA -0.323 4.147 4.470 -0.000 0.000 0.224 31 S C 1.960 176.566 174.600 0.009 0.000 1.035 31 S CA 1.888 60.092 58.200 0.007 0.000 1.018 31 S CB -0.434 62.770 63.200 0.006 0.000 0.876 31 S HN 0.517 nan 8.310 nan 0.000 0.448 32 K N 2.181 122.586 120.400 0.008 0.000 2.155 32 K HA 0.294 4.614 4.320 -0.000 0.000 0.203 32 K C 2.114 178.721 176.600 0.012 0.000 1.052 32 K CA 1.123 57.416 56.287 0.011 0.000 0.948 32 K CB -0.954 31.551 32.500 0.009 0.000 0.728 32 K HN 0.400 nan 8.250 nan 0.000 0.448 33 A N 0.651 123.476 122.820 0.009 0.000 1.877 33 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 33 A C 2.394 179.985 177.584 0.011 0.000 1.186 33 A CA 1.978 54.019 52.037 0.007 0.000 0.620 33 A CB -1.132 17.869 19.000 0.002 0.000 0.822 33 A HN 0.401 nan 8.150 nan 0.000 0.443 34 A N -0.154 122.673 122.820 0.011 0.000 1.873 34 A HA 0.192 4.512 4.320 -0.000 0.000 0.215 34 A C 2.519 180.118 177.584 0.024 0.000 1.186 34 A CA 2.075 54.121 52.037 0.015 0.000 0.616 34 A CB -1.149 17.859 19.000 0.012 0.000 0.823 34 A HN 1.150 nan 8.150 nan 0.000 0.442 35 A N -0.102 122.732 122.820 0.022 0.000 1.986 35 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 35 A C 1.668 179.275 177.584 0.038 0.000 1.171 35 A CA 2.142 54.195 52.037 0.026 0.000 0.640 35 A CB -0.560 18.452 19.000 0.020 0.000 0.811 35 A HN 0.483 nan 8.150 nan 0.000 0.451 36 D N -0.412 120.012 120.400 0.041 0.000 2.183 36 D HA 0.015 4.655 4.640 -0.000 0.000 0.205 36 D C 1.970 178.325 176.300 0.090 0.000 0.962 36 D CA 0.566 54.602 54.000 0.059 0.000 0.849 36 D CB -0.220 40.608 40.800 0.047 0.000 0.978 36 D HN 0.440 nan 8.370 nan 0.000 0.488 37 L N 0.253 121.516 121.223 0.067 0.000 1.994 37 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 37 L C 2.523 179.468 176.870 0.125 0.000 1.071 37 L CA 0.915 55.804 54.840 0.082 0.000 0.745 37 L CB -0.428 41.652 42.059 0.035 0.000 0.892 37 L HN 0.065 nan 8.230 nan 0.000 0.431 38 M N -0.134 119.516 119.600 0.082 0.000 2.195 38 M HA -0.243 4.237 4.480 -0.000 0.000 0.260 38 M C 2.260 178.608 176.300 0.079 0.000 1.066 38 M CA 1.987 57.330 55.300 0.073 0.000 1.089 38 M CB -0.129 32.497 32.600 0.044 0.000 1.377 38 M HN 0.308 nan 8.290 nan 0.000 0.411 39 A N -0.742 122.129 122.820 0.085 0.000 1.933 39 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 39 A C 1.881 179.522 177.584 0.095 0.000 1.175 39 A CA 1.495 53.574 52.037 0.070 0.000 0.628 39 A CB -1.102 17.939 19.000 0.069 0.000 0.814 39 A HN 0.716 nan 8.150 nan 0.000 0.444 40 Y N -0.020 120.318 120.300 0.064 0.000 2.184 40 Y HA -0.240 4.310 4.550 -0.000 0.000 0.290 40 Y C 2.671 178.680 175.900 0.182 0.000 1.129 40 Y CA 1.656 59.846 58.100 0.150 0.000 1.144 40 Y CB -0.463 38.076 38.460 0.132 0.000 0.995 40 Y HN 0.416 nan 8.280 nan 0.000 0.513 41 C N -0.121 119.344 119.300 0.274 0.000 2.436 41 C HA -0.163 4.297 4.460 -0.000 0.000 0.277 41 C C 2.561 177.589 174.990 0.063 0.000 1.241 41 C CA 1.351 60.477 59.018 0.179 0.000 1.721 41 C CB -1.192 26.630 27.740 0.136 0.000 2.043 41 C HN 0.620 nan 8.230 nan 0.000 0.472 42 E N 1.528 121.746 120.200 0.030 0.000 2.086 42 E HA -0.234 4.116 4.350 -0.000 0.000 0.200 42 E C 2.092 178.645 176.600 -0.077 0.000 1.012 42 E CA 2.141 58.532 56.400 -0.015 0.000 0.812 42 E CB -0.377 29.315 29.700 -0.014 0.000 0.743 42 E HN 0.538 nan 8.360 nan 0.000 0.453 43 A N -0.219 122.507 122.820 -0.157 0.000 1.845 43 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 43 A C 1.808 179.149 177.584 -0.406 0.000 1.195 43 A CA 2.010 53.843 52.037 -0.339 0.000 0.616 43 A CB -0.925 17.745 19.000 -0.549 0.000 0.832 43 A HN 0.524 nan 8.150 nan 0.000 0.443 44 H N -0.726 118.215 119.070 -0.217 0.000 2.533 44 H HA 0.462 5.018 4.556 -0.000 0.000 0.271 44 H C 1.963 177.243 175.328 -0.080 0.000 1.000 44 H CA 0.347 56.287 56.048 -0.180 0.000 1.149 44 H CB 0.050 29.641 29.762 -0.285 0.000 1.375 44 H HN 0.524 nan 8.280 nan 0.000 0.582 45 A N 1.116 123.946 122.820 0.015 0.000 1.978 45 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 45 A C 1.999 179.592 177.584 0.014 0.000 1.170 45 A CA 1.540 53.591 52.037 0.024 0.000 0.636 45 A CB -0.141 18.864 19.000 0.009 0.000 0.810 45 A HN 0.201 nan 8.150 nan 0.000 0.448 46 K N 0.096 120.493 120.400 -0.005 0.000 2.103 46 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 46 K C 1.647 178.254 176.600 0.012 0.000 1.048 46 K CA 1.837 58.122 56.287 -0.004 0.000 0.930 46 K CB -0.177 32.311 32.500 -0.020 0.000 0.716 46 K HN 0.656 nan 8.250 nan 0.000 0.444 47 E N 0.319 120.535 120.200 0.026 0.000 2.400 47 E HA -0.026 4.324 4.350 -0.000 0.000 0.195 47 E C -0.133 176.489 176.600 0.037 0.000 1.012 47 E CA 0.163 56.584 56.400 0.035 0.000 0.875 47 E CB 0.095 29.826 29.700 0.052 0.000 0.859 47 E HN 0.151 nan 8.360 nan 0.000 0.498 48 D N 1.282 121.706 120.400 0.041 0.000 2.346 48 D HA 0.002 4.642 4.640 -0.000 0.000 0.260 48 D C -1.813 174.502 176.300 0.025 0.000 1.252 48 D CA -1.997 52.024 54.000 0.036 0.000 0.895 48 D CB 1.148 41.974 40.800 0.042 0.000 1.097 48 D HN -0.091 nan 8.370 nan 0.000 0.489 49 P HA 0.053 nan 4.420 nan 0.000 0.236 49 P C 1.434 178.741 177.300 0.012 0.000 1.177 49 P CA 0.360 63.472 63.100 0.019 0.000 0.773 49 P CB 0.282 31.997 31.700 0.025 0.000 0.878 50 L N -1.739 119.488 121.223 0.008 0.000 2.395 50 L HA -0.021 4.319 4.340 -0.000 0.000 0.218 50 L C 1.967 178.840 176.870 0.005 0.000 1.130 50 L CA 0.915 55.755 54.840 0.000 0.000 0.826 50 L CB -0.463 41.593 42.059 -0.006 0.000 0.941 50 L HN 0.004 nan 8.230 nan 0.000 0.451 51 L N -1.857 119.373 121.223 0.011 0.000 2.349 51 L HA 0.125 4.465 4.340 -0.000 0.000 0.200 51 L C 0.571 177.447 176.870 0.011 0.000 1.064 51 L CA 0.403 55.250 54.840 0.012 0.000 0.821 51 L CB 0.062 42.131 42.059 0.017 0.000 1.027 51 L HN -0.054 nan 8.230 nan 0.000 0.476 52 T N 3.096 117.658 114.554 0.013 0.000 3.029 52 T HA 0.301 4.651 4.350 -0.000 0.000 0.346 52 T C -2.405 172.303 174.700 0.013 0.000 1.211 52 T CA -1.174 60.932 62.100 0.012 0.000 1.009 52 T CB 0.825 69.699 68.868 0.011 0.000 1.084 52 T HN -0.012 nan 8.240 nan 0.000 0.536 53 P HA 0.233 nan 4.420 nan 0.000 0.272 53 P C 0.080 177.390 177.300 0.017 0.000 1.223 53 P CA -0.376 62.733 63.100 0.016 0.000 0.784 53 P CB 0.783 32.492 31.700 0.015 0.000 0.923 54 V N -0.485 119.442 119.914 0.021 0.000 3.096 54 V HA 0.603 4.723 4.120 -0.000 0.000 0.319 54 V C -2.391 173.714 176.094 0.019 0.000 1.082 54 V CA -2.679 59.632 62.300 0.019 0.000 1.022 54 V CB -0.372 31.463 31.823 0.021 0.000 1.103 54 V HN 0.340 nan 8.190 nan 0.000 0.455 55 P HA 0.247 nan 4.420 nan 0.000 0.266 55 P C 0.765 178.074 177.300 0.015 0.000 1.195 55 P CA 0.558 63.667 63.100 0.014 0.000 0.768 55 P CB 0.718 32.426 31.700 0.013 0.000 0.838 56 A N 2.703 125.533 122.820 0.017 0.000 1.917 56 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 56 A C 2.158 179.746 177.584 0.007 0.000 1.182 56 A CA 2.310 54.359 52.037 0.021 0.000 0.633 56 A CB -1.557 17.457 19.000 0.023 0.000 0.819 56 A HN 0.632 nan 8.150 nan 0.000 0.448 57 S N -0.402 115.298 115.700 0.000 0.000 2.423 57 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 57 S C 1.310 175.868 174.600 -0.070 0.000 1.014 57 S CA 1.215 59.404 58.200 -0.019 0.000 0.965 57 S CB -0.253 62.956 63.200 0.015 0.000 0.785 57 S HN 0.593 nan 8.310 nan 0.000 0.495 58 E N 1.610 121.782 120.200 -0.047 0.000 2.489 58 E HA 0.147 4.497 4.350 -0.000 0.000 0.193 58 E C 0.114 176.669 176.600 -0.075 0.000 1.057 58 E CA -0.059 56.295 56.400 -0.078 0.000 0.866 58 E CB -0.183 29.501 29.700 -0.026 0.000 0.916 58 E HN 0.569 nan 8.360 nan 0.000 0.500 59 N N 1.596 120.277 118.700 -0.032 0.000 2.425 59 N HA 0.092 4.832 4.740 -0.000 0.000 0.268 59 N C -2.143 173.376 175.510 0.016 0.000 0.991 59 N CA -1.853 51.219 53.050 0.035 0.000 0.931 59 N CB 2.066 40.606 38.487 0.088 0.000 1.130 59 N HN -0.293 nan 8.380 nan 0.000 0.493 60 P HA -0.023 nan 4.420 nan 0.000 0.219 60 P C 0.073 177.225 177.300 -0.247 0.000 1.146 60 P CA 1.262 64.267 63.100 -0.158 0.000 0.808 60 P CB 0.001 31.466 31.700 -0.392 0.000 0.779 61 F N -1.889 118.097 119.950 0.061 0.000 2.730 61 F HA 0.345 4.872 4.527 -0.000 0.000 0.295 61 F C 1.847 177.667 175.800 0.034 0.000 1.143 61 F CA -0.091 57.935 58.000 0.044 0.000 1.367 61 F CB 0.139 39.155 39.000 0.026 0.000 0.970 61 F HN -0.223 nan 8.300 nan 0.000 0.514 62 R N -0.305 120.284 120.500 0.148 0.000 4.142 62 R HA 0.220 4.560 4.340 -0.000 0.000 0.135 62 R C 0.785 177.122 176.300 0.062 0.000 0.823 62 R CA 0.179 56.339 56.100 0.099 0.000 0.963 62 R CB 0.380 30.732 30.300 0.087 0.000 1.474 62 R HN 0.063 nan 8.270 nan 0.000 0.460 63 E N 0.303 120.527 120.200 0.040 0.000 2.801 63 E HA 0.105 4.455 4.350 -0.000 0.000 0.212 63 E C -0.905 175.695 176.600 -0.001 0.000 0.963 63 E CA -0.112 56.304 56.400 0.027 0.000 1.247 63 E CB 1.490 31.205 29.700 0.024 0.000 1.076 63 E HN -0.049 nan 8.360 nan 0.000 0.504 64 K N 1.883 122.258 120.400 -0.042 0.000 2.401 64 K HA 0.046 4.366 4.320 -0.000 0.000 0.278 64 K C 0.755 177.260 176.600 -0.159 0.000 1.018 64 K CA 0.415 56.581 56.287 -0.201 0.000 0.981 64 K CB 0.787 33.056 32.500 -0.387 0.000 0.933 64 K HN -0.089 nan 8.250 nan 0.000 0.477 65 K N 3.712 123.979 120.400 -0.223 0.000 2.325 65 K HA 0.102 4.422 4.320 -0.000 0.000 0.203 65 K C -0.146 176.436 176.600 -0.030 0.000 1.128 65 K CA -0.162 56.128 56.287 0.004 0.000 0.931 65 K CB 0.105 32.657 32.500 0.086 0.000 1.125 65 K HN 0.564 nan 8.250 nan 0.000 0.487 66 F N 0.359 120.111 119.950 -0.330 0.000 2.385 66 F HA 0.591 5.118 4.527 -0.000 0.000 0.336 66 F C -0.664 174.798 175.800 -0.564 0.000 1.100 66 F CA -0.937 56.918 58.000 -0.242 0.000 1.116 66 F CB 0.561 39.475 39.000 -0.142 0.000 1.166 66 F HN -0.227 nan 8.300 nan 0.000 0.511 67 F N 0.000 119.946 119.950 -0.007 0.000 2.286 67 F HA 0.000 4.527 4.527 0.000 0.000 0.279 67 F CA 0.000 57.942 58.000 -0.096 0.000 1.383 67 F CB 0.000 38.937 39.000 -0.105 0.000 1.145 67 F HN 0.000 nan 8.300 nan 0.000 0.574