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 1csk_1_A DATA FIRST_RESID 11 DATA SEQUENCE GTECIAKYNF HGTAEQDLPF CKGDVLTIVA VTKDPNWYKA KNKVGREGII DATA SEQUENCE PANYVQKR 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 11 G C 0.000 174.860 174.900 -0.066 0.000 0.946 11 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 12 T N -0.324 114.176 114.554 -0.089 0.000 2.744 12 T HA 0.558 4.908 4.350 0.000 0.000 0.291 12 T C 0.112 174.755 174.700 -0.095 0.000 0.957 12 T CA -0.332 61.713 62.100 -0.092 0.000 1.002 12 T CB 0.978 69.778 68.868 -0.113 0.000 0.919 12 T HN 0.448 nan 8.240 nan 0.000 0.468 13 E N 2.579 122.733 120.200 -0.076 0.000 2.383 13 E HA 0.399 4.749 4.350 0.000 0.000 0.264 13 E C -0.449 176.101 176.600 -0.083 0.000 1.050 13 E CA -0.508 55.846 56.400 -0.075 0.000 0.896 13 E CB 0.796 30.461 29.700 -0.058 0.000 0.982 13 E HN 0.669 nan 8.360 nan 0.000 0.424 14 C N 2.421 121.665 119.300 -0.094 0.000 3.080 14 C HA 0.556 5.016 4.460 0.000 0.000 0.307 14 C C -0.949 173.977 174.990 -0.106 0.000 1.311 14 C CA -0.750 58.209 59.018 -0.098 0.000 1.533 14 C CB 1.152 28.823 27.740 -0.115 0.000 1.970 14 C HN 0.563 nan 8.230 nan 0.000 0.467 15 I N 2.118 122.630 120.570 -0.097 0.000 2.465 15 I HA 0.459 4.629 4.170 0.000 0.000 0.291 15 I C 0.508 176.564 176.117 -0.102 0.000 1.014 15 I CA -0.503 60.743 61.300 -0.090 0.000 1.093 15 I CB 1.076 39.036 38.000 -0.066 0.000 1.267 15 I HN 0.818 nan 8.210 nan 0.000 0.431 16 A N 6.222 128.989 122.820 -0.088 0.000 2.454 16 A HA 0.283 4.603 4.320 0.000 0.000 0.260 16 A C 1.034 178.607 177.584 -0.018 0.000 1.106 16 A CA -0.097 51.948 52.037 0.014 0.000 0.780 16 A CB 0.156 19.294 19.000 0.229 0.000 1.044 16 A HN 0.797 nan 8.150 nan 0.000 0.498 17 K N 1.015 121.308 120.400 -0.179 0.000 2.243 17 K HA 0.091 4.411 4.320 0.000 0.000 0.201 17 K C -0.704 175.505 176.600 -0.652 0.000 1.051 17 K CA 1.084 57.032 56.287 -0.565 0.000 0.970 17 K CB 0.056 31.876 32.500 -1.134 0.000 0.755 17 K HN 0.791 nan 8.250 nan 0.000 0.465 18 Y N -0.618 119.730 120.300 0.080 0.000 2.644 18 Y HA 0.310 4.860 4.550 0.000 0.000 0.338 18 Y C -0.234 175.755 175.900 0.148 0.000 1.119 18 Y CA -1.799 56.309 58.100 0.013 0.000 1.060 18 Y CB 0.467 38.762 38.460 -0.274 0.000 1.294 18 Y HN -0.248 nan 8.280 nan 0.000 0.472 19 N N 0.890 119.741 118.700 0.250 0.000 2.529 19 N HA 0.271 5.011 4.740 0.000 0.000 0.278 19 N C -1.637 173.932 175.510 0.099 0.000 1.146 19 N CA -0.033 53.068 53.050 0.085 0.000 0.980 19 N CB 0.621 39.135 38.487 0.046 0.000 1.124 19 N HN 0.551 nan 8.380 nan 0.000 0.458 20 F N 1.657 121.311 119.950 -0.494 0.000 2.539 20 F HA 0.304 4.831 4.527 -0.000 0.000 0.328 20 F C -0.874 174.622 175.800 -0.508 0.000 1.148 20 F CA -0.784 56.914 58.000 -0.505 0.000 0.940 20 F CB 0.661 38.968 39.000 -1.154 0.000 1.194 20 F HN 0.451 nan 8.300 nan 0.000 0.438 21 H N 3.627 122.260 119.070 -0.728 0.000 2.488 21 H HA 0.524 5.080 4.556 0.000 0.000 0.322 21 H C 0.676 175.429 175.328 -0.959 0.000 1.078 21 H CA -0.009 55.690 56.048 -0.582 0.000 1.260 21 H CB 1.435 31.019 29.762 -0.297 0.000 1.425 21 H HN 0.890 nan 8.280 nan 0.000 0.471 22 G N 0.889 109.297 108.800 -0.653 0.000 2.720 22 G HA2 0.053 4.013 3.960 0.000 0.000 0.237 22 G HA3 0.053 4.013 3.960 0.000 0.000 0.237 22 G C 0.971 175.707 174.900 -0.273 0.000 1.239 22 G CA 0.295 45.081 45.100 -0.523 0.000 0.847 22 G HN 0.779 nan 8.290 nan 0.000 0.593 23 T N -2.637 111.874 114.554 -0.070 0.000 2.971 23 T HA 0.608 4.958 4.350 0.000 0.000 0.252 23 T C 0.669 175.360 174.700 -0.015 0.000 1.022 23 T CA 0.870 62.969 62.100 -0.001 0.000 0.980 23 T CB 0.362 69.297 68.868 0.112 0.000 1.044 23 T HN 1.424 nan 8.240 nan 0.000 0.501 24 A N 0.830 123.641 122.820 -0.015 0.000 2.602 24 A HA 0.697 5.017 4.320 0.000 0.000 0.290 24 A C 0.734 178.308 177.584 -0.017 0.000 1.114 24 A CA -0.034 51.983 52.037 -0.035 0.000 0.683 24 A CB 1.013 19.967 19.000 -0.076 0.000 1.281 24 A HN 0.047 nan 8.150 nan 0.000 0.416 25 E N 0.659 120.847 120.200 -0.021 0.000 2.136 25 E HA -0.301 4.049 4.350 0.000 0.000 0.202 25 E C 1.660 178.265 176.600 0.008 0.000 1.019 25 E CA 2.721 59.117 56.400 -0.007 0.000 0.819 25 E CB -0.023 29.669 29.700 -0.012 0.000 0.739 25 E HN 0.602 nan 8.360 nan 0.000 0.458 26 Q N 0.466 120.266 119.800 -0.001 0.000 2.451 26 Q HA -0.001 4.340 4.340 0.000 0.000 0.206 26 Q C -0.470 175.573 176.000 0.072 0.000 0.947 26 Q CA 0.518 56.333 55.803 0.020 0.000 0.937 26 Q CB -0.101 28.630 28.738 -0.012 0.000 1.025 26 Q HN 0.202 nan 8.270 nan 0.000 0.511 27 D N 1.766 122.229 120.400 0.105 0.000 2.362 27 D HA 0.241 4.881 4.640 0.000 0.000 0.242 27 D C -0.717 175.746 176.300 0.272 0.000 1.132 27 D CA -0.267 53.885 54.000 0.253 0.000 0.907 27 D CB 0.855 41.867 40.800 0.352 0.000 1.195 27 D HN 0.112 nan 8.370 nan 0.000 0.429 28 L N 3.165 124.630 121.223 0.404 0.000 2.276 28 L HA 0.440 4.780 4.340 0.000 0.000 0.286 28 L C -2.652 174.554 176.870 0.560 0.000 1.024 28 L CA -1.883 53.180 54.840 0.371 0.000 0.826 28 L CB 1.370 43.620 42.059 0.318 0.000 1.211 28 L HN 0.138 nan 8.230 nan 0.000 0.422 29 P HA 0.535 nan 4.420 nan 0.000 0.276 29 P C -1.453 176.014 177.300 0.278 0.000 1.244 29 P CA -0.049 63.131 63.100 0.133 0.000 0.801 29 P CB 0.812 32.477 31.700 -0.059 0.000 1.006 30 F N -2.259 117.777 119.950 0.143 0.000 2.858 30 F HA 0.601 5.128 4.527 -0.000 0.000 0.319 30 F C -1.810 174.034 175.800 0.073 0.000 1.166 30 F CA -1.117 56.945 58.000 0.104 0.000 0.899 30 F CB 0.025 39.103 39.000 0.130 0.000 1.332 30 F HN 0.198 nan 8.300 nan 0.000 0.461 31 C N 1.265 120.757 119.300 0.320 0.000 2.454 31 C HA 0.601 5.061 4.460 0.000 0.000 0.336 31 C C 0.039 175.195 174.990 0.276 0.000 1.189 31 C CA -0.966 58.165 59.018 0.188 0.000 1.877 31 C CB 1.639 29.442 27.740 0.105 0.000 2.348 31 C HN 0.919 nan 8.230 nan 0.000 0.508 32 K N 0.821 121.333 120.400 0.187 0.000 2.524 32 K HA 0.324 4.644 4.320 0.000 0.000 0.279 32 K C 1.212 177.872 176.600 0.099 0.000 0.993 32 K CA 1.540 57.915 56.287 0.147 0.000 1.030 32 K CB -0.120 32.435 32.500 0.092 0.000 0.891 32 K HN 1.155 nan 8.250 nan 0.000 0.488 33 G N 3.122 111.959 108.800 0.063 0.000 2.258 33 G HA2 -0.235 3.725 3.960 0.000 0.000 0.233 33 G HA3 -0.235 3.725 3.960 0.000 0.000 0.233 33 G C -0.254 174.664 174.900 0.030 0.000 1.006 33 G CA 0.174 45.292 45.100 0.030 0.000 0.620 33 G HN 0.738 nan 8.290 nan 0.000 0.511 34 D N 0.514 120.954 120.400 0.068 0.000 2.478 34 D HA 0.402 5.042 4.640 0.000 0.000 0.234 34 D C 0.640 176.921 176.300 -0.030 0.000 1.154 34 D CA 0.439 54.464 54.000 0.042 0.000 0.874 34 D CB 1.338 42.201 40.800 0.105 0.000 1.198 34 D HN 0.362 nan 8.370 nan 0.000 0.455 35 V N 3.151 123.043 119.914 -0.036 0.000 2.370 35 V HA 0.449 4.569 4.120 0.000 0.000 0.283 35 V C 0.212 176.258 176.094 -0.081 0.000 1.023 35 V CA -0.649 61.615 62.300 -0.061 0.000 0.857 35 V CB 0.851 32.651 31.823 -0.038 0.000 0.985 35 V HN 0.294 nan 8.190 nan 0.000 0.443 36 L N 3.255 124.404 121.223 -0.123 0.000 2.309 36 L HA 0.817 5.157 4.340 0.000 0.000 0.261 36 L C 0.054 176.863 176.870 -0.102 0.000 1.021 36 L CA -0.511 54.254 54.840 -0.126 0.000 0.823 36 L CB 2.413 44.341 42.059 -0.220 0.000 1.366 36 L HN 0.644 nan 8.230 nan 0.000 0.423 37 T N 1.299 115.805 114.554 -0.080 0.000 2.815 37 T HA 0.524 4.874 4.350 0.000 0.000 0.289 37 T C -0.411 174.243 174.700 -0.076 0.000 1.000 37 T CA -0.615 61.440 62.100 -0.075 0.000 0.958 37 T CB 0.404 69.240 68.868 -0.054 0.000 0.944 37 T HN 0.280 nan 8.240 nan 0.000 0.442 38 I N 6.310 126.814 120.570 -0.109 0.000 2.581 38 I HA 0.089 4.259 4.170 0.000 0.000 0.285 38 I C 1.373 177.432 176.117 -0.097 0.000 1.129 38 I CA 0.124 61.345 61.300 -0.132 0.000 1.397 38 I CB 0.496 38.331 38.000 -0.274 0.000 1.399 38 I HN 0.520 nan 8.210 nan 0.000 0.537 39 V N 6.191 126.074 119.914 -0.052 0.000 3.307 39 V HA 0.381 4.501 4.120 0.000 0.000 0.253 39 V C 0.724 176.804 176.094 -0.024 0.000 1.149 39 V CA 1.004 63.284 62.300 -0.032 0.000 1.112 39 V CB 0.639 32.457 31.823 -0.009 0.000 0.777 39 V HN 0.925 nan 8.190 nan 0.000 0.464 40 A N -1.439 121.370 122.820 -0.017 0.000 2.586 40 A HA 0.657 4.977 4.320 0.000 0.000 0.291 40 A C -1.535 176.074 177.584 0.041 0.000 1.062 40 A CA -0.294 51.746 52.037 0.004 0.000 0.666 40 A CB 1.473 20.489 19.000 0.027 0.000 1.281 40 A HN -0.144 nan 8.150 nan 0.000 0.421 41 V N 1.003 120.953 119.914 0.061 0.000 2.713 41 V HA 0.781 4.901 4.120 0.000 0.000 0.307 41 V C 0.839 177.024 176.094 0.152 0.000 1.052 41 V CA 0.608 62.997 62.300 0.148 0.000 0.967 41 V CB 2.000 33.879 31.823 0.093 0.000 1.019 41 V HN 1.477 nan 8.190 nan 0.000 0.459 42 T N 1.235 115.905 114.554 0.193 0.000 2.870 42 T HA 0.392 4.742 4.350 0.000 0.000 0.277 42 T C 0.971 175.733 174.700 0.104 0.000 1.000 42 T CA -0.433 61.746 62.100 0.132 0.000 0.982 42 T CB 1.355 70.308 68.868 0.140 0.000 1.249 42 T HN 0.667 nan 8.240 nan 0.000 0.589 43 K N -0.143 120.300 120.400 0.071 0.000 2.280 43 K HA -0.061 4.259 4.320 0.000 0.000 0.202 43 K C 0.113 176.754 176.600 0.068 0.000 1.047 43 K CA 0.840 57.160 56.287 0.055 0.000 0.942 43 K CB -0.340 32.178 32.500 0.030 0.000 0.739 43 K HN 0.592 nan 8.250 nan 0.000 0.457 44 D N 1.314 121.771 120.400 0.096 0.000 2.256 44 D HA 0.217 4.857 4.640 0.000 0.000 0.240 44 D C -2.123 174.249 176.300 0.121 0.000 1.062 44 D CA -2.654 51.422 54.000 0.126 0.000 0.832 44 D CB 2.089 43.005 40.800 0.195 0.000 1.135 44 D HN -0.231 nan 8.370 nan 0.000 0.484 45 P HA -0.009 nan 4.420 nan 0.000 0.225 45 P C 0.528 177.749 177.300 -0.132 0.000 1.148 45 P CA 0.637 63.748 63.100 0.018 0.000 0.779 45 P CB 0.371 32.088 31.700 0.029 0.000 0.780 46 N N -2.319 116.305 118.700 -0.128 0.000 2.336 46 N HA 0.007 4.747 4.740 0.000 0.000 0.189 46 N C -0.260 174.797 175.510 -0.755 0.000 1.113 46 N CA 0.486 53.301 53.050 -0.392 0.000 0.858 46 N CB 0.105 38.404 38.487 -0.313 0.000 0.970 46 N HN 0.248 nan 8.380 nan 0.000 0.471 47 W N -0.038 121.047 121.300 -0.359 0.000 2.819 47 W HA 0.457 5.117 4.660 0.000 0.000 0.337 47 W C -0.649 175.706 176.519 -0.272 0.000 1.077 47 W CA -0.645 56.510 57.345 -0.317 0.000 1.226 47 W CB 0.777 30.155 29.460 -0.137 0.000 1.419 47 W HN -0.209 nan 8.180 nan 0.000 0.502 48 Y N 0.691 121.084 120.300 0.155 0.000 2.634 48 Y HA 0.499 5.049 4.550 0.000 0.000 0.340 48 Y C -0.378 175.581 175.900 0.099 0.000 1.058 48 Y CA -2.570 55.580 58.100 0.082 0.000 1.081 48 Y CB 1.891 40.353 38.460 0.003 0.000 1.295 48 Y HN 0.234 nan 8.280 nan 0.000 0.487 49 K N 1.164 121.716 120.400 0.253 0.000 2.274 49 K HA 0.864 5.184 4.320 0.000 0.000 0.262 49 K C -1.169 175.490 176.600 0.097 0.000 0.961 49 K CA -0.268 56.109 56.287 0.151 0.000 0.833 49 K CB 0.918 33.481 32.500 0.105 0.000 1.102 49 K HN 0.803 nan 8.250 nan 0.000 0.436 50 A N 3.697 126.566 122.820 0.081 0.000 2.483 50 A HA 0.688 5.008 4.320 0.000 0.000 0.286 50 A C -1.481 176.120 177.584 0.027 0.000 1.207 50 A CA -0.806 51.247 52.037 0.027 0.000 0.764 50 A CB 1.448 20.445 19.000 -0.004 0.000 1.341 50 A HN 0.670 nan 8.150 nan 0.000 0.428 51 K N 0.136 120.537 120.400 0.002 0.000 2.464 51 K HA 0.411 4.731 4.320 0.000 0.000 0.253 51 K C -1.012 175.587 176.600 -0.000 0.000 0.933 51 K CA -0.656 55.638 56.287 0.011 0.000 0.801 51 K CB 1.355 33.858 32.500 0.005 0.000 1.271 51 K HN 0.939 nan 8.250 nan 0.000 0.430 52 N N 1.900 120.611 118.700 0.018 0.000 2.604 52 N HA 0.230 4.970 4.740 0.000 0.000 0.297 52 N C 0.294 175.812 175.510 0.013 0.000 1.266 52 N CA -0.385 52.675 53.050 0.016 0.000 0.961 52 N CB 0.451 38.966 38.487 0.047 0.000 1.166 52 N HN 0.419 nan 8.380 nan 0.000 0.601 53 K N -0.468 119.941 120.400 0.015 0.000 2.001 53 K HA -0.089 4.231 4.320 0.000 0.000 0.214 53 K C 1.475 178.085 176.600 0.015 0.000 1.050 53 K CA 1.646 57.940 56.287 0.012 0.000 0.934 53 K CB -0.899 31.610 32.500 0.015 0.000 0.718 53 K HN 0.326 nan 8.250 nan 0.000 0.443 54 V N -0.161 119.767 119.914 0.023 0.000 3.444 54 V HA 0.053 4.173 4.120 0.000 0.000 0.271 54 V C 0.907 177.014 176.094 0.022 0.000 1.188 54 V CA 1.457 63.770 62.300 0.022 0.000 1.168 54 V CB -0.554 31.285 31.823 0.026 0.000 0.810 54 V HN 0.667 nan 8.190 nan 0.000 0.500 55 G N 0.349 109.162 108.800 0.022 0.000 2.176 55 G HA2 -0.270 3.690 3.960 0.000 0.000 0.232 55 G HA3 -0.270 3.690 3.960 0.000 0.000 0.232 55 G C 0.420 175.337 174.900 0.028 0.000 0.986 55 G CA 0.238 45.351 45.100 0.021 0.000 0.643 55 G HN 0.628 nan 8.290 nan 0.000 0.522 56 R N 0.883 121.406 120.500 0.038 0.000 2.539 56 R HA 0.573 4.913 4.340 0.000 0.000 0.275 56 R C -0.171 176.162 176.300 0.056 0.000 1.077 56 R CA -0.005 56.124 56.100 0.049 0.000 1.097 56 R CB 0.427 30.763 30.300 0.060 0.000 1.018 56 R HN 0.414 nan 8.270 nan 0.000 0.483 57 E N 0.722 120.958 120.200 0.059 0.000 2.336 57 E HA 0.625 4.975 4.350 0.000 0.000 0.267 57 E C -0.805 175.846 176.600 0.086 0.000 0.906 57 E CA -1.001 55.438 56.400 0.066 0.000 0.781 57 E CB 2.319 32.049 29.700 0.049 0.000 1.261 57 E HN 0.822 nan 8.360 nan 0.000 0.436 58 G N 0.605 109.468 108.800 0.106 0.000 2.342 58 G HA2 0.363 4.323 3.960 0.000 0.000 0.297 58 G HA3 0.363 4.323 3.960 0.000 0.000 0.297 58 G C -1.829 173.168 174.900 0.161 0.000 1.313 58 G CA -0.816 44.361 45.100 0.128 0.000 0.830 58 G HN 0.283 nan 8.290 nan 0.000 0.506 59 I N 0.834 121.517 120.570 0.189 0.000 2.440 59 I HA 0.643 4.813 4.170 0.000 0.000 0.294 59 I C 0.473 176.811 176.117 0.368 0.000 0.995 59 I CA -0.768 60.683 61.300 0.251 0.000 1.306 59 I CB 1.291 39.389 38.000 0.162 0.000 1.407 59 I HN 0.587 nan 8.210 nan 0.000 0.501 60 I N 4.347 125.107 120.570 0.316 0.000 2.969 60 I HA 0.710 4.880 4.170 0.000 0.000 0.307 60 I C -2.844 173.073 176.117 -0.333 0.000 1.149 60 I CA -2.541 58.773 61.300 0.023 0.000 1.008 60 I CB 2.317 40.331 38.000 0.022 0.000 1.232 60 I HN 0.246 nan 8.210 nan 0.000 0.435 61 P HA 0.259 nan 4.420 nan 0.000 0.280 61 P C 0.268 177.172 177.300 -0.660 0.000 1.244 61 P CA -0.361 61.998 63.100 -1.235 0.000 0.784 61 P CB 1.574 32.463 31.700 -1.352 0.000 0.913 62 A N 3.738 126.109 122.820 -0.748 0.000 2.070 62 A HA -0.194 4.126 4.320 0.000 0.000 0.220 62 A C 1.614 179.101 177.584 -0.162 0.000 1.159 62 A CA 1.412 53.105 52.037 -0.573 0.000 0.656 62 A CB -1.021 17.466 19.000 -0.854 0.000 0.800 62 A HN 0.585 nan 8.150 nan 0.000 0.453 63 N N -1.552 117.071 118.700 -0.129 0.000 2.354 63 N HA -0.089 4.651 4.740 0.000 0.000 0.179 63 N C 0.733 176.425 175.510 0.302 0.000 1.021 63 N CA 1.024 54.124 53.050 0.082 0.000 0.887 63 N CB -0.202 38.344 38.487 0.097 0.000 0.974 63 N HN 0.549 nan 8.380 nan 0.000 0.437 64 Y N 0.996 121.331 120.300 0.058 0.000 2.529 64 Y HA 0.226 4.776 4.550 0.000 0.000 0.290 64 Y C 0.723 176.659 175.900 0.059 0.000 1.177 64 Y CA -0.221 58.026 58.100 0.245 0.000 1.305 64 Y CB 0.119 38.779 38.460 0.334 0.000 1.047 64 Y HN -0.220 nan 8.280 nan 0.000 0.522 65 V N 0.370 120.363 119.914 0.131 0.000 2.680 65 V HA 0.363 4.483 4.120 0.000 0.000 0.309 65 V C -0.749 175.338 176.094 -0.011 0.000 1.052 65 V CA -0.916 61.387 62.300 0.006 0.000 0.908 65 V CB 2.201 33.998 31.823 -0.043 0.000 1.001 65 V HN 0.026 nan 8.190 nan 0.000 0.431 66 Q N 3.343 123.111 119.800 -0.053 0.000 2.340 66 Q HA 0.384 4.724 4.340 0.000 0.000 0.259 66 Q C -0.458 175.515 176.000 -0.045 0.000 0.964 66 Q CA -0.764 55.009 55.803 -0.050 0.000 0.900 66 Q CB 1.086 29.780 28.738 -0.073 0.000 1.228 66 Q HN 0.599 nan 8.270 nan 0.000 0.449 67 K N 5.035 125.417 120.400 -0.031 0.000 2.419 67 K HA 0.014 4.334 4.320 0.000 0.000 0.282 67 K C -0.454 176.121 176.600 -0.043 0.000 1.056 67 K CA 0.221 56.484 56.287 -0.040 0.000 1.035 67 K CB 0.177 32.658 32.500 -0.032 0.000 0.921 67 K HN 0.765 nan 8.250 nan 0.000 0.472 68 R N 0.000 120.470 120.500 -0.050 0.000 2.786 68 R HA 0.000 4.340 4.340 0.000 0.000 0.208 68 R CA 0.000 56.073 56.100 -0.045 0.000 0.921 68 R CB 0.000 30.277 30.300 -0.038 0.000 0.687 68 R HN 0.000 nan 8.270 nan 0.000 0.535