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 3hfn_1_A DATA FIRST_RESID 8 DATA SEQUENCE SLPSIRQLQN LIKQAAPVEI KLVTGDAITG RVLWQDPTCV CIADXXXRQT DATA SEQUENCE TIWKQAIAYL QPK 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 0.000 174.596 174.600 -0.006 0.000 1.055 8 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 8 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 9 L N 2.493 123.714 121.223 -0.004 0.000 2.071 9 L HA 0.184 4.525 4.340 0.002 0.000 0.201 9 L C -0.829 176.040 176.870 -0.001 0.000 1.076 9 L CA 1.328 56.166 54.840 -0.003 0.000 0.755 9 L CB -1.252 40.806 42.059 -0.003 0.000 0.915 9 L HN 0.306 nan 8.230 nan 0.000 0.445 10 P HA -0.116 nan 4.420 nan 0.000 0.221 10 P C 1.539 178.840 177.300 0.003 0.000 1.145 10 P CA 1.581 64.682 63.100 0.001 0.000 0.795 10 P CB -0.085 31.616 31.700 0.001 0.000 0.775 11 S N -1.474 114.228 115.700 0.002 0.000 2.404 11 S HA -0.014 4.457 4.470 0.002 0.000 0.223 11 S C 1.839 176.440 174.600 0.001 0.000 1.040 11 S CA 0.442 58.644 58.200 0.004 0.000 0.957 11 S CB -1.400 61.802 63.200 0.004 0.000 0.826 11 S HN -0.053 nan 8.310 nan 0.000 0.491 12 I N 2.377 122.945 120.570 -0.003 0.000 2.286 12 I HA -0.045 4.126 4.170 0.002 0.000 0.248 12 I C 2.864 178.981 176.117 0.000 0.000 1.115 12 I CA 1.119 62.416 61.300 -0.006 0.000 1.392 12 I CB -0.270 37.724 38.000 -0.011 0.000 1.065 12 I HN 0.220 nan 8.210 nan 0.000 0.418 13 R N -0.084 120.417 120.500 0.002 0.000 2.075 13 R HA -0.199 4.142 4.340 0.002 0.000 0.232 13 R C 2.260 178.564 176.300 0.007 0.000 1.126 13 R CA 1.454 57.556 56.100 0.004 0.000 0.963 13 R CB -0.524 29.777 30.300 0.003 0.000 0.858 13 R HN 0.518 nan 8.270 nan 0.000 0.435 14 Q N 1.532 121.337 119.800 0.008 0.000 2.029 14 Q HA -0.240 4.101 4.340 0.002 0.000 0.209 14 Q C 2.026 178.035 176.000 0.015 0.000 0.999 14 Q CA 2.050 57.860 55.803 0.011 0.000 0.857 14 Q CB -0.423 28.323 28.738 0.013 0.000 0.926 14 Q HN 0.340 nan 8.270 nan 0.000 0.415 15 L N 0.670 121.903 121.223 0.016 0.000 2.012 15 L HA -0.243 4.098 4.340 0.002 0.000 0.210 15 L C 2.907 179.792 176.870 0.024 0.000 1.073 15 L CA 1.809 56.662 54.840 0.022 0.000 0.748 15 L CB -0.897 41.173 42.059 0.018 0.000 0.891 15 L HN 0.277 nan 8.230 nan 0.000 0.431 16 Q N 0.484 120.295 119.800 0.019 0.000 2.045 16 Q HA -0.220 4.120 4.340 0.002 0.000 0.206 16 Q C 1.905 177.916 176.000 0.018 0.000 0.991 16 Q CA 1.889 57.703 55.803 0.020 0.000 0.851 16 Q CB -0.525 28.221 28.738 0.013 0.000 0.911 16 Q HN 0.580 nan 8.270 nan 0.000 0.418 17 N N 0.406 119.114 118.700 0.014 0.000 2.550 17 N HA -0.067 4.674 4.740 0.002 0.000 0.186 17 N C 1.367 176.885 175.510 0.014 0.000 1.110 17 N CA 0.532 53.590 53.050 0.012 0.000 0.912 17 N CB 0.048 38.541 38.487 0.010 0.000 0.968 17 N HN 0.177 nan 8.380 nan 0.000 0.448 18 L N -0.082 121.152 121.223 0.018 0.000 2.642 18 L HA 0.317 4.658 4.340 0.002 0.000 0.233 18 L C 1.510 178.393 176.870 0.022 0.000 1.077 18 L CA 0.172 55.023 54.840 0.019 0.000 0.879 18 L CB 0.101 42.173 42.059 0.022 0.000 1.151 18 L HN 0.034 nan 8.230 nan 0.000 0.495 19 I N -2.455 118.132 120.570 0.027 0.000 2.716 19 I HA -0.049 4.122 4.170 0.002 0.000 0.259 19 I C 2.147 178.275 176.117 0.019 0.000 1.172 19 I CA 1.068 62.386 61.300 0.030 0.000 1.478 19 I CB -0.602 37.429 38.000 0.052 0.000 1.104 19 I HN 0.206 nan 8.210 nan 0.000 0.439 20 K N 1.274 121.684 120.400 0.017 0.000 2.217 20 K HA -0.040 4.281 4.320 0.002 0.000 0.202 20 K C 1.774 178.378 176.600 0.007 0.000 1.051 20 K CA 1.195 57.489 56.287 0.012 0.000 0.952 20 K CB 0.140 32.647 32.500 0.012 0.000 0.736 20 K HN 0.328 nan 8.250 nan 0.000 0.453 21 Q N -0.829 118.976 119.800 0.008 0.000 2.179 21 Q HA 0.294 4.635 4.340 0.002 0.000 0.213 21 Q C 0.365 176.368 176.000 0.004 0.000 0.833 21 Q CA 0.501 56.307 55.803 0.005 0.000 0.990 21 Q CB 1.482 30.223 28.738 0.006 0.000 1.132 21 Q HN 0.407 nan 8.270 nan 0.000 0.493 22 A N 0.472 123.295 122.820 0.004 0.000 3.721 22 A HA -0.268 4.053 4.320 0.002 0.000 0.270 22 A C 0.992 178.580 177.584 0.005 0.000 1.036 22 A CA 0.935 52.972 52.037 0.001 0.000 1.102 22 A CB -2.020 16.978 19.000 -0.003 0.000 1.100 22 A HN 0.559 nan 8.150 nan 0.000 0.887 23 A N 0.419 123.244 122.820 0.009 0.000 2.584 23 A HA 0.459 4.780 4.320 0.002 0.000 0.239 23 A C -1.262 176.331 177.584 0.015 0.000 1.043 23 A CA 0.396 52.440 52.037 0.011 0.000 0.756 23 A CB -0.369 18.638 19.000 0.013 0.000 0.963 23 A HN 0.513 nan 8.150 nan 0.000 0.511 24 P HA 0.455 nan 4.420 nan 0.000 0.274 24 P C -0.645 176.670 177.300 0.025 0.000 1.237 24 P CA -0.281 62.830 63.100 0.018 0.000 0.793 24 P CB 1.117 32.826 31.700 0.015 0.000 0.977 25 V N 0.390 120.322 119.914 0.030 0.000 2.950 25 V HA 0.223 4.344 4.120 0.002 0.000 0.295 25 V C -1.237 174.885 176.094 0.046 0.000 1.297 25 V CA -0.650 61.674 62.300 0.041 0.000 0.962 25 V CB 1.970 33.819 31.823 0.042 0.000 1.081 25 V HN 0.619 nan 8.190 nan 0.000 0.432 26 E N 5.559 125.797 120.200 0.063 0.000 2.134 26 E HA 0.560 4.911 4.350 0.002 0.000 0.278 26 E C -1.236 175.416 176.600 0.086 0.000 0.959 26 E CA -0.578 55.865 56.400 0.071 0.000 0.783 26 E CB 1.225 30.980 29.700 0.093 0.000 1.095 26 E HN 0.631 nan 8.360 nan 0.000 0.399 27 I N 4.656 125.252 120.570 0.042 0.000 2.354 27 I HA 0.221 4.392 4.170 0.002 0.000 0.286 27 I C -0.245 175.826 176.117 -0.077 0.000 1.007 27 I CA -0.725 60.582 61.300 0.012 0.000 1.167 27 I CB 1.315 39.326 38.000 0.020 0.000 1.320 27 I HN 0.273 nan 8.210 nan 0.000 0.458 28 K N 6.266 126.522 120.400 -0.241 0.000 2.263 28 K HA 0.431 4.752 4.320 0.002 0.000 0.282 28 K C -0.837 175.592 176.600 -0.286 0.000 1.089 28 K CA -0.441 55.609 56.287 -0.394 0.000 0.907 28 K CB 0.390 32.323 32.500 -0.945 0.000 1.148 28 K HN 0.332 nan 8.250 nan 0.000 0.470 29 L N 4.291 125.424 121.223 -0.150 0.000 2.436 29 L HA 0.108 4.449 4.340 0.002 0.000 0.265 29 L C 1.318 178.134 176.870 -0.090 0.000 1.168 29 L CA 0.119 54.908 54.840 -0.084 0.000 0.815 29 L CB 1.252 43.292 42.059 -0.032 0.000 1.109 29 L HN 0.608 nan 8.230 nan 0.000 0.462 30 V N -1.309 118.572 119.914 -0.055 0.000 3.444 30 V HA -0.060 4.061 4.120 0.002 0.000 0.271 30 V C 1.254 177.328 176.094 -0.034 0.000 1.188 30 V CA 1.434 63.708 62.300 -0.043 0.000 1.168 30 V CB -1.146 30.666 31.823 -0.018 0.000 0.810 30 V HN 0.906 nan 8.190 nan 0.000 0.500 31 T N 0.487 115.020 114.554 -0.035 0.000 3.051 31 T HA 0.391 4.742 4.350 0.002 0.000 0.255 31 T C 1.540 176.222 174.700 -0.030 0.000 1.085 31 T CA 1.025 63.109 62.100 -0.027 0.000 1.109 31 T CB 0.221 69.077 68.868 -0.021 0.000 0.921 31 T HN 1.155 nan 8.240 nan 0.000 0.488 32 G N 1.948 110.721 108.800 -0.045 0.000 2.148 32 G HA2 -0.158 3.803 3.960 0.002 0.000 0.203 32 G HA3 -0.158 3.803 3.960 0.002 0.000 0.203 32 G C -0.408 174.468 174.900 -0.040 0.000 0.993 32 G CA -0.384 44.690 45.100 -0.042 0.000 0.661 32 G HN 0.437 nan 8.290 nan 0.000 0.518 33 D N 1.701 122.074 120.400 -0.045 0.000 2.453 33 D HA 0.498 5.139 4.640 0.002 0.000 0.223 33 D C 0.821 177.096 176.300 -0.042 0.000 1.183 33 D CA 0.706 54.688 54.000 -0.031 0.000 0.933 33 D CB 0.880 41.669 40.800 -0.018 0.000 1.038 33 D HN 0.618 nan 8.370 nan 0.000 0.513 34 A N 4.203 127.003 122.820 -0.033 0.000 2.395 34 A HA 0.237 4.558 4.320 0.002 0.000 0.286 34 A C 0.461 178.043 177.584 -0.004 0.000 1.193 34 A CA -0.262 51.760 52.037 -0.025 0.000 0.852 34 A CB 0.045 19.043 19.000 -0.004 0.000 1.118 34 A HN 0.514 nan 8.150 nan 0.000 0.524 35 I N 3.351 123.921 120.570 -0.001 0.000 2.307 35 I HA 0.149 4.320 4.170 0.002 0.000 0.289 35 I C 0.118 176.248 176.117 0.022 0.000 1.021 35 I CA 0.007 61.315 61.300 0.013 0.000 1.224 35 I CB 1.248 39.260 38.000 0.020 0.000 1.376 35 I HN 0.446 nan 8.210 nan 0.000 0.470 36 T N 5.789 120.356 114.554 0.021 0.000 2.727 36 T HA 0.569 4.920 4.350 0.002 0.000 0.298 36 T C 0.429 175.142 174.700 0.022 0.000 0.942 36 T CA -0.310 61.804 62.100 0.023 0.000 0.997 36 T CB 1.178 70.058 68.868 0.021 0.000 0.917 36 T HN 0.923 nan 8.240 nan 0.000 0.487 37 G N 2.784 111.599 108.800 0.024 0.000 2.782 37 G HA2 0.713 4.674 3.960 0.002 0.000 0.304 37 G HA3 0.713 4.674 3.960 0.002 0.000 0.304 37 G C -1.551 173.361 174.900 0.019 0.000 1.315 37 G CA -0.861 44.251 45.100 0.021 0.000 0.791 37 G HN 0.527 nan 8.290 nan 0.000 0.519 38 R N -0.759 119.749 120.500 0.014 0.000 2.575 38 R HA 0.582 4.923 4.340 0.002 0.000 0.293 38 R C -0.926 175.383 176.300 0.014 0.000 0.983 38 R CA -0.496 55.611 56.100 0.012 0.000 0.887 38 R CB 2.367 32.667 30.300 0.001 0.000 1.184 38 R HN 0.357 nan 8.270 nan 0.000 0.445 39 V N 5.664 125.592 119.914 0.024 0.000 2.488 39 V HA 0.072 4.193 4.120 0.002 0.000 0.277 39 V C 0.963 177.075 176.094 0.030 0.000 1.046 39 V CA -0.265 62.060 62.300 0.042 0.000 0.986 39 V CB 1.307 33.161 31.823 0.052 0.000 0.989 39 V HN 0.726 nan 8.190 nan 0.000 0.475 40 L N 3.677 124.915 121.223 0.026 0.000 2.189 40 L HA 0.262 4.603 4.340 0.002 0.000 0.199 40 L C 0.308 177.217 176.870 0.064 0.000 1.074 40 L CA 1.630 56.434 54.840 -0.060 0.000 0.783 40 L CB 0.027 41.920 42.059 -0.276 0.000 0.955 40 L HN 0.939 nan 8.230 nan 0.000 0.460 41 W N -0.256 121.030 121.300 -0.024 0.000 2.926 41 W HA 0.492 5.151 4.660 -0.000 0.000 0.361 41 W C -1.250 175.240 176.519 -0.047 0.000 1.195 41 W CA -1.701 55.623 57.345 -0.033 0.000 1.177 41 W CB 0.128 29.566 29.460 -0.036 0.000 1.453 41 W HN 0.159 nan 8.180 nan 0.000 0.571 42 Q N 1.096 120.932 119.800 0.061 0.000 2.857 42 Q HA 0.816 5.157 4.340 0.002 0.000 0.319 42 Q C -1.162 174.657 176.000 -0.302 0.000 0.963 42 Q CA -0.525 55.195 55.803 -0.138 0.000 0.770 42 Q CB 3.224 31.931 28.738 -0.051 0.000 1.492 42 Q HN 0.637 nan 8.270 nan 0.000 0.493 43 D N -3.044 117.186 120.400 -0.283 0.000 2.918 43 D HA 0.190 4.831 4.640 0.002 0.000 0.342 43 D C -2.346 173.812 176.300 -0.236 0.000 1.403 43 D CA -0.808 53.025 54.000 -0.278 0.000 0.776 43 D CB -0.459 40.097 40.800 -0.407 0.000 1.365 43 D HN 0.339 nan 8.370 nan 0.000 0.468 44 P HA -0.041 nan 4.420 nan 0.000 0.215 44 P C 1.279 178.470 177.300 -0.183 0.000 1.157 44 P CA 3.364 66.371 63.100 -0.156 0.000 0.868 44 P CB 0.023 31.648 31.700 -0.124 0.000 0.788 45 T N -5.388 109.003 114.554 -0.273 0.000 3.034 45 T HA 0.107 4.458 4.350 0.002 0.000 0.248 45 T C 0.775 175.156 174.700 -0.533 0.000 1.040 45 T CA 0.145 62.046 62.100 -0.331 0.000 1.107 45 T CB -0.770 67.848 68.868 -0.417 0.000 0.932 45 T HN -0.000 nan 8.240 nan 0.000 0.474 46 C N 0.888 119.826 119.300 -0.603 0.000 2.913 46 C HA 0.923 5.384 4.460 0.002 0.000 0.322 46 C C -0.332 174.457 174.990 -0.336 0.000 1.292 46 C CA -1.091 57.577 59.018 -0.583 0.000 1.649 46 C CB 1.674 28.892 27.740 -0.869 0.000 2.139 46 C HN 0.303 nan 8.230 nan 0.000 0.475 47 V N 0.085 119.886 119.914 -0.188 0.000 2.769 47 V HA 0.624 4.745 4.120 0.002 0.000 0.312 47 V C -0.432 175.714 176.094 0.087 0.000 1.061 47 V CA -0.351 61.929 62.300 -0.033 0.000 0.931 47 V CB 1.753 33.584 31.823 0.013 0.000 1.010 47 V HN 1.120 nan 8.190 nan 0.000 0.433 48 C N 5.604 125.058 119.300 0.256 0.000 2.379 48 C HA 0.772 5.233 4.460 0.002 0.000 0.323 48 C C -0.827 174.251 174.990 0.146 0.000 1.262 48 C CA -0.335 58.857 59.018 0.290 0.000 1.581 48 C CB 0.140 28.184 27.740 0.507 0.000 2.221 48 C HN 0.677 nan 8.230 nan 0.000 0.497 49 I N 4.348 124.974 120.570 0.093 0.000 2.608 49 I HA 0.570 4.741 4.170 0.002 0.000 0.295 49 I C 0.239 176.372 176.117 0.027 0.000 1.049 49 I CA -0.740 60.592 61.300 0.054 0.000 1.063 49 I CB 1.486 39.519 38.000 0.055 0.000 1.248 49 I HN 0.777 nan 8.210 nan 0.000 0.424 50 A N 5.093 127.918 122.820 0.009 0.000 2.431 50 A HA 0.725 5.046 4.320 0.002 0.000 0.318 50 A C -0.870 176.712 177.584 -0.002 0.000 1.330 50 A CA -0.551 51.481 52.037 -0.009 0.000 0.804 50 A CB 0.011 18.993 19.000 -0.030 0.000 1.135 50 A HN 0.694 nan 8.150 nan 0.000 0.483 56 Q N 0.517 120.325 119.800 0.012 0.000 2.260 56 Q HA 0.440 4.781 4.340 0.002 0.000 0.238 56 Q C -0.356 175.672 176.000 0.047 0.000 0.948 56 Q CA -0.313 55.503 55.803 0.021 0.000 0.895 56 Q CB 1.998 30.742 28.738 0.009 0.000 1.218 56 Q HN 0.482 nan 8.270 nan 0.000 0.470 57 T N 0.074 114.667 114.554 0.066 0.000 3.160 57 T HA 0.133 4.484 4.350 0.002 0.000 0.346 57 T C -0.620 174.153 174.700 0.123 0.000 1.027 57 T CA -0.641 61.512 62.100 0.088 0.000 1.287 57 T CB 0.194 69.103 68.868 0.068 0.000 0.997 57 T HN 0.666 nan 8.240 nan 0.000 0.518 58 T N 4.139 118.793 114.554 0.166 0.000 2.902 58 T HA 0.507 4.858 4.350 0.002 0.000 0.301 58 T C 0.346 175.185 174.700 0.230 0.000 1.012 58 T CA -0.307 61.909 62.100 0.194 0.000 1.151 58 T CB -0.170 68.827 68.868 0.215 0.000 0.946 58 T HN 0.587 nan 8.240 nan 0.000 0.542 59 I N 3.368 124.037 120.570 0.164 0.000 2.607 59 I HA 0.391 4.562 4.170 0.002 0.000 0.305 59 I C 0.161 176.399 176.117 0.202 0.000 0.995 59 I CA -1.213 60.209 61.300 0.204 0.000 1.148 59 I CB 1.695 39.762 38.000 0.111 0.000 1.323 59 I HN 0.560 nan 8.210 nan 0.000 0.461 60 W N 4.533 125.831 121.300 -0.003 0.000 2.361 60 W HA 0.262 4.923 4.660 0.002 0.000 0.309 60 W C 0.749 177.260 176.519 -0.013 0.000 1.122 60 W CA -0.642 56.696 57.345 -0.012 0.000 1.208 60 W CB 1.469 30.921 29.460 -0.013 0.000 1.246 60 W HN 0.587 nan 8.180 nan 0.000 0.490 61 K N 1.640 122.025 120.400 -0.025 0.000 2.589 61 K HA -0.233 4.088 4.320 0.002 0.000 0.195 61 K C 1.548 178.179 176.600 0.051 0.000 1.040 61 K CA 1.233 57.514 56.287 -0.010 0.000 0.950 61 K CB 0.330 32.788 32.500 -0.069 0.000 0.781 61 K HN 0.505 nan 8.250 nan 0.000 0.486 62 Q N -0.902 118.975 119.800 0.128 0.000 2.376 62 Q HA 0.146 4.487 4.340 0.002 0.000 0.206 62 Q C 1.460 177.518 176.000 0.096 0.000 0.921 62 Q CA 0.680 56.556 55.803 0.122 0.000 0.911 62 Q CB 0.197 29.028 28.738 0.155 0.000 1.032 62 Q HN 0.136 nan 8.270 nan 0.000 0.510 63 A N 0.952 123.840 122.820 0.113 0.000 2.327 63 A HA 0.271 4.592 4.320 0.002 0.000 0.228 63 A C 0.203 177.806 177.584 0.032 0.000 1.275 63 A CA -0.273 51.802 52.037 0.063 0.000 0.875 63 A CB -0.371 18.672 19.000 0.072 0.000 0.925 63 A HN 0.340 nan 8.150 nan 0.000 0.493 64 I N 0.130 120.720 120.570 0.033 0.000 2.312 64 I HA 0.270 4.441 4.170 0.002 0.000 0.291 64 I C 1.263 177.380 176.117 0.001 0.000 1.031 64 I CA -0.377 60.929 61.300 0.011 0.000 1.293 64 I CB 1.675 39.689 38.000 0.024 0.000 1.403 64 I HN 0.249 nan 8.210 nan 0.000 0.484 65 A N 7.055 129.847 122.820 -0.047 0.000 1.909 65 A HA 0.168 4.489 4.320 0.002 0.000 0.209 65 A C 0.117 177.747 177.584 0.078 0.000 1.247 65 A CA 0.958 52.978 52.037 -0.028 0.000 0.660 65 A CB 0.328 19.244 19.000 -0.140 0.000 0.910 65 A HN 0.724 nan 8.150 nan 0.000 0.465 66 Y N -2.520 117.791 120.300 0.018 0.000 2.620 66 Y HA 0.650 5.201 4.550 0.001 0.000 0.331 66 Y C -1.610 174.300 175.900 0.016 0.000 1.173 66 Y CA -2.309 55.799 58.100 0.015 0.000 1.076 66 Y CB 0.332 38.799 38.460 0.012 0.000 1.336 66 Y HN 0.394 nan 8.280 nan 0.000 0.459 67 L N 3.485 124.949 121.223 0.402 0.000 2.401 67 L HA 0.793 5.134 4.340 0.002 0.000 0.266 67 L C -1.779 175.212 176.870 0.202 0.000 0.991 67 L CA -0.596 54.401 54.840 0.262 0.000 0.818 67 L CB 2.402 44.537 42.059 0.127 0.000 1.321 67 L HN 0.914 nan 8.230 nan 0.000 0.413 68 Q N 3.780 123.676 119.800 0.161 0.000 2.315 68 Q HA 0.511 4.852 4.340 0.002 0.000 0.273 68 Q C -2.716 173.319 176.000 0.058 0.000 1.053 68 Q CA -2.220 53.627 55.803 0.074 0.000 0.817 68 Q CB 1.905 30.671 28.738 0.047 0.000 1.326 68 Q HN 0.408 nan 8.270 nan 0.000 0.423 69 P HA 0.006 nan 4.420 nan 0.000 0.266 69 P C -0.479 176.835 177.300 0.023 0.000 1.215 69 P CA 0.167 63.283 63.100 0.026 0.000 0.763 69 P CB 0.553 32.263 31.700 0.016 0.000 0.806 70 K N 0.000 120.416 120.400 0.027 0.000 2.780 70 K HA 0.000 4.321 4.320 0.002 0.000 0.191 70 K CA 0.000 56.301 56.287 0.023 0.000 0.838 70 K CB 0.000 32.515 32.500 0.025 0.000 1.064 70 K HN 0.000 nan 8.250 nan 0.000 0.543