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 1fj0_1_A DATA FIRST_RESID 2 DATA SEQUENCE DAKAGEAVFK QCMTCHRADK NMVGPALAGV VGRKAGTAAG FTYSPLNHNS DATA SEQUENCE GEAGLVWTAD NIVPYLADPN AFLKKFLTEK GKADQAVGVT KMTFKLANEQ DATA SEQUENCE QRKDVVAYLA TLK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.325 176.300 0.042 0.000 2.045 2 D CA 0.000 54.016 54.000 0.026 0.000 0.868 2 D CB 0.000 40.814 40.800 0.023 0.000 0.688 3 A N 3.800 126.646 122.820 0.042 0.000 1.972 3 A HA -0.141 4.178 4.320 -0.000 0.000 0.219 3 A C 1.895 179.557 177.584 0.130 0.000 1.169 3 A CA 1.860 53.947 52.037 0.084 0.000 0.635 3 A CB -0.127 18.885 19.000 0.020 0.000 0.810 3 A HN 0.424 nan 8.150 nan 0.000 0.446 4 K N 0.441 120.887 120.400 0.077 0.000 2.057 4 K HA 0.028 4.348 4.320 -0.000 0.000 0.207 4 K C 1.929 178.561 176.600 0.054 0.000 1.049 4 K CA 1.703 58.033 56.287 0.072 0.000 0.931 4 K CB -0.617 31.907 32.500 0.040 0.000 0.714 4 K HN 0.295 nan 8.250 nan 0.000 0.440 5 A N 0.014 122.859 122.820 0.041 0.000 1.969 5 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 5 A C 2.335 179.934 177.584 0.025 0.000 1.169 5 A CA 1.629 53.682 52.037 0.027 0.000 0.635 5 A CB -1.180 17.835 19.000 0.025 0.000 0.810 5 A HN 0.484 nan 8.150 nan 0.000 0.445 6 G N -0.453 108.376 108.800 0.047 0.000 2.470 6 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.220 6 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.220 6 G C 1.287 176.140 174.900 -0.079 0.000 1.121 6 G CA 0.854 45.977 45.100 0.038 0.000 0.766 6 G HN 0.681 nan 8.290 nan 0.000 0.553 7 E N 0.488 120.625 120.200 -0.105 0.000 2.085 7 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 7 E C 2.882 179.408 176.600 -0.123 0.000 0.994 7 E CA 0.916 57.170 56.400 -0.243 0.000 0.801 7 E CB -0.152 29.503 29.700 -0.075 0.000 0.743 7 E HN 0.445 nan 8.360 nan 0.000 0.453 8 A N 0.783 123.572 122.820 -0.053 0.000 1.930 8 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 8 A C 2.471 180.038 177.584 -0.029 0.000 1.175 8 A CA 0.944 52.962 52.037 -0.031 0.000 0.627 8 A CB -0.426 18.566 19.000 -0.013 0.000 0.815 8 A HN 0.108 nan 8.150 nan 0.000 0.443 9 V N -1.356 118.550 119.914 -0.014 0.000 2.358 9 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 9 V C 2.248 178.329 176.094 -0.021 0.000 1.047 9 V CA 1.909 64.213 62.300 0.008 0.000 1.035 9 V CB -0.994 30.852 31.823 0.039 0.000 0.658 9 V HN 0.596 nan 8.190 nan 0.000 0.452 10 F N 1.443 121.256 119.950 -0.228 0.000 2.250 10 F HA -0.147 4.380 4.527 -0.001 0.000 0.301 10 F C 2.315 177.979 175.800 -0.228 0.000 1.077 10 F CA 1.306 59.129 58.000 -0.296 0.000 1.348 10 F CB -0.189 38.423 39.000 -0.646 0.000 1.040 10 F HN 0.032 nan 8.300 nan 0.000 0.509 11 K N 0.189 120.476 120.400 -0.190 0.000 2.152 11 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 11 K C 1.961 178.393 176.600 -0.280 0.000 1.048 11 K CA 1.509 57.670 56.287 -0.210 0.000 0.933 11 K CB -0.675 31.762 32.500 -0.105 0.000 0.721 11 K HN 0.486 nan 8.250 nan 0.000 0.447 12 Q N 0.072 119.713 119.800 -0.264 0.000 2.079 12 Q HA -0.120 4.219 4.340 -0.000 0.000 0.200 12 Q C 2.449 178.138 176.000 -0.519 0.000 0.974 12 Q CA 1.593 57.207 55.803 -0.316 0.000 0.840 12 Q CB -0.276 28.334 28.738 -0.215 0.000 0.898 12 Q HN 0.354 nan 8.270 nan 0.000 0.430 13 C N 0.459 119.403 119.300 -0.593 0.000 2.422 13 C HA -0.096 4.364 4.460 -0.000 0.000 0.279 13 C C 2.453 177.115 174.990 -0.547 0.000 1.305 13 C CA 0.476 59.132 59.018 -0.603 0.000 1.757 13 C CB -0.874 26.439 27.740 -0.712 0.000 1.962 13 C HN 0.521 nan 8.230 nan 0.000 0.499 14 M N 1.019 120.228 119.600 -0.652 0.000 2.539 14 M HA -0.124 4.356 4.480 -0.000 0.000 0.261 14 M C 2.032 178.174 176.300 -0.264 0.000 1.069 14 M CA 1.199 56.247 55.300 -0.420 0.000 1.081 14 M CB -0.781 31.613 32.600 -0.344 0.000 1.412 14 M HN 0.460 nan 8.290 nan 0.000 0.482 15 T N -0.426 113.962 114.554 -0.278 0.000 2.759 15 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 15 T C 1.615 176.192 174.700 -0.205 0.000 1.042 15 T CA 1.345 63.318 62.100 -0.213 0.000 1.140 15 T CB -0.195 68.541 68.868 -0.220 0.000 0.864 15 T HN 0.530 nan 8.240 nan 0.000 0.455 16 C N -0.544 118.593 119.300 -0.271 0.000 3.403 16 C HA 0.313 4.773 4.460 -0.000 0.000 0.317 16 C C 0.531 175.283 174.990 -0.397 0.000 1.346 16 C CA -0.689 58.133 59.018 -0.327 0.000 1.743 16 C CB -0.200 27.279 27.740 -0.434 0.000 2.308 16 C HN 0.509 nan 8.230 nan 0.000 0.675 17 H N 0.902 119.848 119.070 -0.207 0.000 2.572 17 H HA 0.543 5.099 4.556 -0.000 0.000 0.359 17 H C -0.498 174.762 175.328 -0.115 0.000 1.134 17 H CA -0.103 55.846 56.048 -0.165 0.000 1.187 17 H CB 1.370 31.022 29.762 -0.184 0.000 1.597 17 H HN 0.287 nan 8.280 nan 0.000 0.524 18 R N 0.251 120.810 120.500 0.097 0.000 2.873 18 R HA 0.559 4.899 4.340 -0.000 0.000 0.264 18 R C 0.751 177.136 176.300 0.141 0.000 1.026 18 R CA -0.566 55.594 56.100 0.101 0.000 1.002 18 R CB 1.591 31.925 30.300 0.057 0.000 1.174 18 R HN 0.635 nan 8.270 nan 0.000 0.488 19 A N 0.575 123.484 122.820 0.147 0.000 1.854 19 A HA -0.126 4.194 4.320 -0.000 0.000 0.214 19 A C 0.931 178.555 177.584 0.067 0.000 1.192 19 A CA 1.553 53.659 52.037 0.114 0.000 0.611 19 A CB -0.171 18.881 19.000 0.087 0.000 0.832 19 A HN 0.671 nan 8.150 nan 0.000 0.442 20 D N -1.137 119.298 120.400 0.058 0.000 2.392 20 D HA 0.166 4.806 4.640 -0.000 0.000 0.206 20 D C 0.295 176.623 176.300 0.046 0.000 1.046 20 D CA 0.509 54.535 54.000 0.044 0.000 0.865 20 D CB 0.402 41.223 40.800 0.035 0.000 0.969 20 D HN 0.215 nan 8.370 nan 0.000 0.509 21 K N 1.000 121.429 120.400 0.049 0.000 2.395 21 K HA 0.333 4.653 4.320 -0.000 0.000 0.247 21 K C -0.294 176.336 176.600 0.051 0.000 0.973 21 K CA -0.751 55.565 56.287 0.049 0.000 0.828 21 K CB 1.980 34.504 32.500 0.040 0.000 1.272 21 K HN -0.151 nan 8.250 nan 0.000 0.439 22 N N 1.478 120.219 118.700 0.068 0.000 2.482 22 N HA 0.202 4.942 4.740 -0.000 0.000 0.260 22 N C 0.343 175.892 175.510 0.065 0.000 1.236 22 N CA 0.226 53.328 53.050 0.086 0.000 0.938 22 N CB 1.004 39.612 38.487 0.202 0.000 1.128 22 N HN 0.513 nan 8.380 nan 0.000 0.448 23 M N 0.143 119.770 119.600 0.046 0.000 2.017 23 M HA 0.140 4.620 4.480 -0.000 0.000 0.509 23 M C 0.725 177.044 176.300 0.032 0.000 2.169 23 M CA -0.171 55.137 55.300 0.012 0.000 0.912 23 M CB -0.096 32.481 32.600 -0.038 0.000 3.834 23 M HN 0.132 nan 8.290 nan 0.000 0.818 24 V N 1.012 120.894 119.914 -0.053 0.000 2.358 24 V HA 0.019 4.139 4.120 -0.000 0.000 0.246 24 V C 1.284 177.376 176.094 -0.004 0.000 1.047 24 V CA 1.767 64.046 62.300 -0.035 0.000 1.035 24 V CB -0.776 30.984 31.823 -0.105 0.000 0.658 24 V HN 0.741 nan 8.190 nan 0.000 0.452 25 G N -0.276 108.343 108.800 -0.303 0.000 2.597 25 G HA2 0.580 4.539 3.960 -0.000 0.000 0.317 25 G HA3 0.580 4.539 3.960 -0.000 0.000 0.317 25 G C -2.914 171.574 174.900 -0.687 0.000 1.230 25 G CA -1.312 43.426 45.100 -0.604 0.000 0.996 25 G HN 0.138 nan 8.290 nan 0.000 0.490 26 P HA 0.324 nan 4.420 nan 0.000 0.274 26 P C -0.028 177.208 177.300 -0.107 0.000 1.231 26 P CA -0.052 62.594 63.100 -0.757 0.000 0.790 26 P CB 1.062 32.278 31.700 -0.806 0.000 0.951 27 A N 2.709 125.506 122.820 -0.038 0.000 2.540 27 A HA 0.069 4.389 4.320 -0.000 0.000 0.239 27 A C 1.256 178.854 177.584 0.023 0.000 1.061 27 A CA 0.153 52.211 52.037 0.036 0.000 0.758 27 A CB -0.777 18.251 19.000 0.047 0.000 0.991 27 A HN 0.622 nan 8.150 nan 0.000 0.502 28 L N 1.726 122.965 121.223 0.026 0.000 2.616 28 L HA 0.166 4.506 4.340 -0.000 0.000 0.229 28 L C 1.562 178.423 176.870 -0.015 0.000 1.110 28 L CA 0.239 55.060 54.840 -0.032 0.000 0.884 28 L CB -0.254 41.764 42.059 -0.069 0.000 1.115 28 L HN 0.812 nan 8.230 nan 0.000 0.481 29 A N 0.373 123.198 122.820 0.008 0.000 2.546 29 A HA 0.369 4.689 4.320 -0.000 0.000 0.243 29 A C 1.433 179.008 177.584 -0.014 0.000 1.063 29 A CA 0.777 52.804 52.037 -0.015 0.000 0.757 29 A CB -0.308 18.689 19.000 -0.006 0.000 0.991 29 A HN 0.580 nan 8.150 nan 0.000 0.503 30 G N 1.212 109.992 108.800 -0.032 0.000 2.148 30 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.254 30 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.254 30 G C 0.961 175.861 174.900 -0.000 0.000 0.981 30 G CA 0.778 45.868 45.100 -0.017 0.000 0.670 30 G HN 1.731 nan 8.290 nan 0.000 0.528 31 V N -0.103 119.800 119.914 -0.018 0.000 2.490 31 V HA 0.006 4.126 4.120 -0.000 0.000 0.250 31 V C 1.804 177.921 176.094 0.039 0.000 1.061 31 V CA 1.920 64.218 62.300 -0.004 0.000 1.064 31 V CB -0.007 31.749 31.823 -0.112 0.000 0.670 31 V HN 0.453 nan 8.190 nan 0.000 0.461 32 V N 1.988 121.904 119.914 0.004 0.000 2.421 32 V HA 0.541 4.661 4.120 -0.000 0.000 0.271 32 V C 1.287 177.402 176.094 0.035 0.000 1.031 32 V CA 0.972 63.289 62.300 0.029 0.000 1.032 32 V CB -0.349 31.468 31.823 -0.010 0.000 1.009 32 V HN 0.726 nan 8.190 nan 0.000 0.477 33 G N 4.510 113.347 108.800 0.062 0.000 2.179 33 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.220 33 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.220 33 G C 0.226 175.145 174.900 0.033 0.000 0.990 33 G CA 0.018 45.138 45.100 0.033 0.000 0.646 33 G HN 0.653 nan 8.290 nan 0.000 0.517 34 R N 0.878 121.423 120.500 0.076 0.000 2.407 34 R HA 0.552 4.891 4.340 -0.000 0.000 0.303 34 R C 0.633 176.938 176.300 0.008 0.000 0.981 34 R CA -0.690 55.449 56.100 0.065 0.000 0.905 34 R CB 0.599 30.970 30.300 0.119 0.000 1.099 34 R HN 0.176 nan 8.270 nan 0.000 0.459 35 K N 2.906 123.271 120.400 -0.058 0.000 2.448 35 K HA 0.089 4.409 4.320 -0.000 0.000 0.278 35 K C -0.573 175.911 176.600 -0.194 0.000 1.009 35 K CA -0.022 56.167 56.287 -0.164 0.000 0.995 35 K CB 0.689 33.117 32.500 -0.120 0.000 0.917 35 K HN 0.687 nan 8.250 nan 0.000 0.481 36 A N 3.070 125.643 122.820 -0.412 0.000 2.483 36 A HA 0.354 4.674 4.320 -0.000 0.000 0.238 36 A C 1.016 178.406 177.584 -0.324 0.000 1.070 36 A CA 0.508 52.344 52.037 -0.334 0.000 0.770 36 A CB -0.331 18.308 19.000 -0.602 0.000 1.008 36 A HN 1.190 nan 8.150 nan 0.000 0.497 37 G N 0.896 109.380 108.800 -0.527 0.000 2.221 37 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.265 37 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.265 37 G C 0.496 174.990 174.900 -0.678 0.000 1.041 37 G CA 1.313 45.631 45.100 -1.303 0.000 0.807 37 G HN 2.236 nan 8.290 nan 0.000 0.502 38 T N -3.913 110.505 114.554 -0.225 0.000 3.209 38 T HA 0.678 5.028 4.350 -0.000 0.000 0.295 38 T C 1.032 175.871 174.700 0.231 0.000 0.977 38 T CA 1.124 63.264 62.100 0.066 0.000 0.922 38 T CB 0.710 69.589 68.868 0.019 0.000 1.152 38 T HN 1.710 nan 8.240 nan 0.000 0.527 39 A N 1.680 124.741 122.820 0.402 0.000 2.524 39 A HA 0.686 5.005 4.320 -0.000 0.000 0.250 39 A C 0.990 178.759 177.584 0.308 0.000 1.078 39 A CA -0.086 52.138 52.037 0.311 0.000 0.761 39 A CB -0.557 18.602 19.000 0.266 0.000 1.012 39 A HN 0.996 nan 8.150 nan 0.000 0.500 40 A N 2.256 125.194 122.820 0.196 0.000 2.546 40 A HA 0.469 4.788 4.320 -0.000 0.000 0.243 40 A C 1.717 179.406 177.584 0.174 0.000 1.063 40 A CA 0.816 52.951 52.037 0.164 0.000 0.757 40 A CB -0.692 18.374 19.000 0.109 0.000 0.991 40 A HN 2.760 nan 8.150 nan 0.000 0.503 41 G N 0.962 109.857 108.800 0.159 0.000 2.205 41 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.261 41 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.261 41 G C 0.099 175.075 174.900 0.128 0.000 0.980 41 G CA 0.546 45.718 45.100 0.121 0.000 0.632 41 G HN 1.309 nan 8.290 nan 0.000 0.533 42 F N 2.541 122.512 119.950 0.035 0.000 2.394 42 F HA 0.627 5.153 4.527 -0.001 0.000 0.340 42 F C 0.555 176.311 175.800 -0.073 0.000 1.105 42 F CA -0.109 57.834 58.000 -0.094 0.000 1.124 42 F CB 1.573 40.411 39.000 -0.270 0.000 1.145 42 F HN -0.052 nan 8.300 nan 0.000 0.505 43 T N 6.474 120.492 114.554 -0.894 0.000 2.762 43 T HA 0.261 4.611 4.350 -0.000 0.000 0.303 43 T C -0.672 173.728 174.700 -0.500 0.000 0.977 43 T CA 0.037 61.849 62.100 -0.480 0.000 0.961 43 T CB -0.393 68.246 68.868 -0.381 0.000 0.944 43 T HN 0.360 nan 8.240 nan 0.000 0.481 44 Y N 1.540 121.863 120.300 0.038 0.000 2.334 44 Y HA 0.392 4.942 4.550 0.000 0.000 0.325 44 Y C 1.499 177.484 175.900 0.142 0.000 1.308 44 Y CA -0.894 57.353 58.100 0.246 0.000 1.389 44 Y CB 0.677 39.356 38.460 0.364 0.000 1.328 44 Y HN 0.601 nan 8.280 nan 0.000 0.532 45 S N 0.545 116.469 115.700 0.373 0.000 2.584 45 S HA 0.101 4.571 4.470 -0.000 0.000 0.270 45 S C -2.100 172.656 174.600 0.261 0.000 1.346 45 S CA -0.985 57.364 58.200 0.248 0.000 1.018 45 S CB 1.024 64.370 63.200 0.243 0.000 0.899 45 S HN 0.434 nan 8.310 nan 0.000 0.542 46 P HA -0.103 nan 4.420 nan 0.000 0.215 46 P C 1.676 179.105 177.300 0.215 0.000 1.153 46 P CA 0.503 63.715 63.100 0.187 0.000 0.853 46 P CB -0.036 31.738 31.700 0.123 0.000 0.788 47 L N 0.050 121.391 121.223 0.197 0.000 2.012 47 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 47 L C 2.059 179.057 176.870 0.215 0.000 1.073 47 L CA 2.009 56.966 54.840 0.195 0.000 0.748 47 L CB -1.476 40.701 42.059 0.197 0.000 0.891 47 L HN -0.045 nan 8.230 nan 0.000 0.431 48 N N -1.152 117.708 118.700 0.267 0.000 2.106 48 N HA -0.285 4.455 4.740 -0.000 0.000 0.188 48 N C 2.092 177.668 175.510 0.111 0.000 1.029 48 N CA 1.768 54.966 53.050 0.246 0.000 0.848 48 N CB -0.243 38.484 38.487 0.400 0.000 1.007 48 N HN 0.671 nan 8.380 nan 0.000 0.423 49 H N 0.998 120.114 119.070 0.077 0.000 2.289 49 H HA -0.033 4.523 4.556 -0.000 0.000 0.296 49 H C 1.613 176.944 175.328 0.005 0.000 1.091 49 H CA 2.456 58.506 56.048 0.004 0.000 1.274 49 H CB -0.272 29.534 29.762 0.073 0.000 1.364 49 H HN 0.258 nan 8.280 nan 0.000 0.490 50 N N -0.104 118.619 118.700 0.037 0.000 2.166 50 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 50 N C 2.071 177.568 175.510 -0.021 0.000 1.019 50 N CA 1.272 54.318 53.050 -0.007 0.000 0.856 50 N CB -0.374 38.173 38.487 0.101 0.000 0.993 50 N HN 0.328 nan 8.380 nan 0.000 0.426 51 S N 0.147 115.858 115.700 0.020 0.000 2.348 51 S HA -0.074 4.396 4.470 -0.000 0.000 0.221 51 S C 2.091 176.627 174.600 -0.107 0.000 1.033 51 S CA 1.339 59.569 58.200 0.050 0.000 1.010 51 S CB -0.784 62.396 63.200 -0.033 0.000 0.891 51 S HN 0.545 nan 8.310 nan 0.000 0.442 52 G N 0.921 109.573 108.800 -0.246 0.000 2.418 52 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 52 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 52 G C 1.208 175.977 174.900 -0.218 0.000 1.158 52 G CA 0.910 45.831 45.100 -0.298 0.000 0.771 52 G HN 0.571 nan 8.290 nan 0.000 0.545 53 E N 0.439 120.484 120.200 -0.258 0.000 2.153 53 E HA -0.021 4.329 4.350 -0.000 0.000 0.194 53 E C 2.506 179.057 176.600 -0.083 0.000 0.988 53 E CA 0.779 57.059 56.400 -0.200 0.000 0.811 53 E CB -0.164 29.362 29.700 -0.289 0.000 0.746 53 E HN 0.379 nan 8.360 nan 0.000 0.466 54 A N -0.365 122.444 122.820 -0.017 0.000 2.238 54 A HA 0.226 4.546 4.320 -0.000 0.000 0.208 54 A C 1.551 179.191 177.584 0.093 0.000 1.177 54 A CA 0.960 53.019 52.037 0.036 0.000 0.804 54 A CB -0.075 18.967 19.000 0.071 0.000 0.823 54 A HN 0.443 nan 8.150 nan 0.000 0.482 55 G N -1.796 107.036 108.800 0.054 0.000 2.192 55 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.193 55 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.193 55 G C 0.017 174.889 174.900 -0.047 0.000 0.999 55 G CA -0.058 45.056 45.100 0.024 0.000 0.659 55 G HN 0.820 nan 8.290 nan 0.000 0.503 56 L N 2.168 123.269 121.223 -0.202 0.000 2.477 56 L HA 0.600 4.940 4.340 -0.000 0.000 0.272 56 L C 0.238 176.755 176.870 -0.589 0.000 1.157 56 L CA -0.103 54.347 54.840 -0.649 0.000 0.889 56 L CB 1.099 42.401 42.059 -1.260 0.000 1.158 56 L HN 0.080 nan 8.230 nan 0.000 0.473 57 V N 5.867 125.503 119.914 -0.464 0.000 2.459 57 V HA 0.299 4.419 4.120 -0.000 0.000 0.295 57 V C -0.495 175.390 176.094 -0.348 0.000 1.029 57 V CA -0.646 61.444 62.300 -0.350 0.000 0.874 57 V CB 1.315 33.045 31.823 -0.154 0.000 0.985 57 V HN 0.765 nan 8.190 nan 0.000 0.438 58 W N 3.435 124.653 121.300 -0.137 0.000 2.266 58 W HA 0.500 5.160 4.660 -0.000 0.000 0.317 58 W C 0.842 177.302 176.519 -0.097 0.000 1.310 58 W CA -0.135 57.120 57.345 -0.149 0.000 1.207 58 W CB 1.120 30.473 29.460 -0.179 0.000 1.199 58 W HN 0.688 nan 8.180 nan 0.000 0.544 59 T N -0.783 113.895 114.554 0.208 0.000 2.888 59 T HA 0.606 4.956 4.350 -0.000 0.000 0.288 59 T C 0.777 175.530 174.700 0.088 0.000 1.063 59 T CA -0.373 61.791 62.100 0.106 0.000 1.010 59 T CB 1.571 70.483 68.868 0.072 0.000 1.214 59 T HN 0.442 nan 8.240 nan 0.000 0.533 60 A N 0.213 123.062 122.820 0.049 0.000 2.070 60 A HA -0.003 4.317 4.320 -0.000 0.000 0.220 60 A C 1.765 179.376 177.584 0.044 0.000 1.159 60 A CA 1.509 53.566 52.037 0.032 0.000 0.656 60 A CB -0.859 18.150 19.000 0.016 0.000 0.800 60 A HN 0.864 nan 8.150 nan 0.000 0.453 61 D N 0.101 120.538 120.400 0.062 0.000 2.197 61 D HA -0.107 4.533 4.640 -0.000 0.000 0.212 61 D C 1.504 177.864 176.300 0.100 0.000 0.963 61 D CA 1.462 55.506 54.000 0.073 0.000 0.864 61 D CB -0.466 40.380 40.800 0.076 0.000 1.009 61 D HN 0.668 nan 8.370 nan 0.000 0.479 62 N N 0.980 119.760 118.700 0.133 0.000 2.463 62 N HA -0.031 4.709 4.740 -0.000 0.000 0.181 62 N C 1.704 177.247 175.510 0.056 0.000 1.078 62 N CA 0.291 53.448 53.050 0.179 0.000 0.902 62 N CB -0.671 37.996 38.487 0.299 0.000 0.970 62 N HN 0.205 nan 8.380 nan 0.000 0.451 63 I N 0.013 120.618 120.570 0.059 0.000 2.546 63 I HA -0.136 4.033 4.170 -0.000 0.000 0.255 63 I C 1.727 177.823 176.117 -0.035 0.000 1.163 63 I CA 0.328 61.585 61.300 -0.072 0.000 1.457 63 I CB -0.048 37.869 38.000 -0.139 0.000 1.092 63 I HN -0.034 nan 8.210 nan 0.000 0.434 64 V N 2.225 122.140 119.914 0.002 0.000 2.255 64 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 64 V C -0.134 175.968 176.094 0.013 0.000 1.051 64 V CA 2.280 64.589 62.300 0.015 0.000 1.018 64 V CB -2.047 29.798 31.823 0.035 0.000 0.641 64 V HN 0.360 nan 8.190 nan 0.000 0.445 65 P HA -0.183 nan 4.420 nan 0.000 0.219 65 P C 1.601 178.917 177.300 0.027 0.000 1.150 65 P CA 1.503 64.661 63.100 0.097 0.000 0.814 65 P CB -0.170 31.685 31.700 0.258 0.000 0.787 66 Y N 1.770 121.824 120.300 -0.411 0.000 2.081 66 Y HA -0.217 4.333 4.550 -0.001 0.000 0.280 66 Y C 2.251 178.049 175.900 -0.170 0.000 1.163 66 Y CA 1.677 59.463 58.100 -0.523 0.000 1.135 66 Y CB -1.334 36.639 38.460 -0.812 0.000 0.970 66 Y HN -0.258 nan 8.280 nan 0.000 0.498 67 L N 0.016 121.089 121.223 -0.249 0.000 2.265 67 L HA -0.188 4.152 4.340 -0.000 0.000 0.215 67 L C 2.721 179.458 176.870 -0.221 0.000 1.117 67 L CA 0.865 55.542 54.840 -0.271 0.000 0.782 67 L CB -0.917 41.102 42.059 -0.066 0.000 0.914 67 L HN 0.406 nan 8.230 nan 0.000 0.441 68 A N -1.039 121.697 122.820 -0.139 0.000 1.969 68 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 68 A C 0.858 178.369 177.584 -0.120 0.000 1.169 68 A CA 1.521 53.495 52.037 -0.104 0.000 0.635 68 A CB -0.022 18.960 19.000 -0.031 0.000 0.810 68 A HN 0.401 nan 8.150 nan 0.000 0.445 69 D N -3.064 117.262 120.400 -0.122 0.000 2.491 69 D HA 0.212 4.852 4.640 -0.000 0.000 0.232 69 D C -2.549 173.712 176.300 -0.065 0.000 1.334 69 D CA -1.055 52.895 54.000 -0.083 0.000 0.909 69 D CB 0.753 41.551 40.800 -0.003 0.000 1.513 69 D HN -0.117 nan 8.370 nan 0.000 0.514 70 P HA -0.133 nan 4.420 nan 0.000 0.215 70 P C 1.323 178.738 177.300 0.191 0.000 1.157 70 P CA 1.004 63.965 63.100 -0.231 0.000 0.874 70 P CB 0.399 31.896 31.700 -0.338 0.000 0.790 71 N N -0.698 118.079 118.700 0.129 0.000 2.084 71 N HA -0.131 4.609 4.740 -0.000 0.000 0.190 71 N C 1.750 177.369 175.510 0.181 0.000 1.030 71 N CA 1.686 54.836 53.050 0.168 0.000 0.849 71 N CB -0.956 37.595 38.487 0.108 0.000 1.012 71 N HN 0.051 nan 8.380 nan 0.000 0.423 72 A N 0.649 123.560 122.820 0.151 0.000 1.902 72 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 72 A C 2.138 179.840 177.584 0.196 0.000 1.181 72 A CA 0.998 53.120 52.037 0.141 0.000 0.623 72 A CB -0.949 18.117 19.000 0.110 0.000 0.818 72 A HN 0.315 nan 8.150 nan 0.000 0.443 73 F N 0.605 120.646 119.950 0.151 0.000 2.075 73 F HA -0.149 4.378 4.527 -0.000 0.000 0.297 73 F C 1.939 177.895 175.800 0.259 0.000 1.113 73 F CA 1.950 60.084 58.000 0.223 0.000 1.218 73 F CB -0.274 38.922 39.000 0.325 0.000 0.984 73 F HN 0.139 nan 8.300 nan 0.000 0.472 74 L N 0.054 121.528 121.223 0.419 0.000 2.093 74 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 74 L C 2.398 179.370 176.870 0.169 0.000 1.085 74 L CA 1.486 56.503 54.840 0.296 0.000 0.755 74 L CB -0.706 41.588 42.059 0.392 0.000 0.904 74 L HN 0.102 nan 8.230 nan 0.000 0.435 75 K N 0.213 120.699 120.400 0.142 0.000 2.057 75 K HA -0.211 4.108 4.320 -0.000 0.000 0.207 75 K C 2.193 178.810 176.600 0.029 0.000 1.049 75 K CA 1.286 57.625 56.287 0.085 0.000 0.931 75 K CB -0.101 32.447 32.500 0.080 0.000 0.714 75 K HN 0.161 nan 8.250 nan 0.000 0.440 76 K N 0.601 121.001 120.400 -0.000 0.000 2.057 76 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 76 K C 2.062 178.606 176.600 -0.094 0.000 1.050 76 K CA 1.215 57.472 56.287 -0.050 0.000 0.935 76 K CB -0.184 32.285 32.500 -0.051 0.000 0.715 76 K HN 0.036 nan 8.250 nan 0.000 0.439 77 F N 1.868 121.641 119.950 -0.294 0.000 2.069 77 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 77 F C 1.780 177.481 175.800 -0.164 0.000 1.113 77 F CA 1.552 59.377 58.000 -0.293 0.000 1.214 77 F CB -0.278 38.476 39.000 -0.410 0.000 0.978 77 F HN -0.024 nan 8.300 nan 0.000 0.474 78 L N -0.650 120.502 121.223 -0.117 0.000 2.141 78 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 78 L C 2.331 179.085 176.870 -0.192 0.000 1.094 78 L CA 1.595 56.325 54.840 -0.183 0.000 0.763 78 L CB -0.943 41.120 42.059 0.007 0.000 0.908 78 L HN 0.161 nan 8.230 nan 0.000 0.437 79 T N -0.739 113.738 114.554 -0.128 0.000 2.746 79 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 79 T C 1.665 176.278 174.700 -0.145 0.000 1.039 79 T CA 1.279 63.317 62.100 -0.104 0.000 1.142 79 T CB -0.143 68.687 68.868 -0.063 0.000 0.866 79 T HN 0.391 nan 8.240 nan 0.000 0.444 80 E N 0.494 120.574 120.200 -0.201 0.000 2.204 80 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 80 E C 1.876 178.328 176.600 -0.245 0.000 0.989 80 E CA 0.593 56.869 56.400 -0.206 0.000 0.824 80 E CB 0.092 29.656 29.700 -0.227 0.000 0.756 80 E HN 0.169 nan 8.360 nan 0.000 0.477 81 K N -0.346 119.853 120.400 -0.336 0.000 2.487 81 K HA 0.045 4.365 4.320 -0.000 0.000 0.192 81 K C 0.918 177.410 176.600 -0.179 0.000 1.027 81 K CA 0.645 56.753 56.287 -0.300 0.000 1.054 81 K CB 0.493 32.746 32.500 -0.413 0.000 0.824 81 K HN 0.248 nan 8.250 nan 0.000 0.510 82 G N 2.044 110.758 108.800 -0.143 0.000 2.198 82 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.257 82 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.257 82 G C 0.105 174.957 174.900 -0.080 0.000 1.042 82 G CA 0.315 45.359 45.100 -0.094 0.000 0.791 82 G HN 0.360 nan 8.290 nan 0.000 0.502 83 K N -0.557 119.787 120.400 -0.093 0.000 2.972 83 K HA 0.571 4.891 4.320 -0.000 0.000 0.209 83 K C 1.862 178.437 176.600 -0.042 0.000 1.128 83 K CA 0.210 56.459 56.287 -0.063 0.000 1.024 83 K CB 0.548 33.003 32.500 -0.075 0.000 0.754 83 K HN 0.358 nan 8.250 nan 0.000 0.454 84 A N 1.820 124.617 122.820 -0.039 0.000 1.978 84 A HA -0.222 4.097 4.320 -0.000 0.000 0.220 84 A C 1.845 179.430 177.584 0.001 0.000 1.170 84 A CA 2.014 54.039 52.037 -0.019 0.000 0.636 84 A CB -0.263 18.725 19.000 -0.020 0.000 0.810 84 A HN 0.581 nan 8.150 nan 0.000 0.448 85 D N -0.391 120.010 120.400 0.000 0.000 2.218 85 D HA -0.217 4.423 4.640 -0.000 0.000 0.204 85 D C 1.487 177.802 176.300 0.024 0.000 0.976 85 D CA 1.289 55.296 54.000 0.012 0.000 0.853 85 D CB -0.563 40.242 40.800 0.008 0.000 0.939 85 D HN 0.641 nan 8.370 nan 0.000 0.481 86 Q N -0.237 119.579 119.800 0.026 0.000 2.444 86 Q HA 0.214 4.554 4.340 -0.000 0.000 0.206 86 Q C 1.262 177.300 176.000 0.064 0.000 0.948 86 Q CA 0.563 56.394 55.803 0.046 0.000 0.946 86 Q CB 0.403 29.166 28.738 0.043 0.000 1.027 86 Q HN 0.389 nan 8.270 nan 0.000 0.513 87 A N 0.246 123.099 122.820 0.055 0.000 2.465 87 A HA 0.113 4.433 4.320 -0.000 0.000 0.255 87 A C 1.766 179.391 177.584 0.068 0.000 1.274 87 A CA -0.071 52.009 52.037 0.072 0.000 0.920 87 A CB -0.043 18.994 19.000 0.062 0.000 1.033 87 A HN 0.242 nan 8.150 nan 0.000 0.516 88 V N -2.399 117.550 119.914 0.057 0.000 2.626 88 V HA 0.125 4.245 4.120 -0.000 0.000 0.252 88 V C 1.347 177.478 176.094 0.061 0.000 1.067 88 V CA 0.997 63.328 62.300 0.051 0.000 1.081 88 V CB -1.473 30.374 31.823 0.040 0.000 0.686 88 V HN 0.350 nan 8.190 nan 0.000 0.468 89 G N 0.176 109.021 108.800 0.074 0.000 2.563 89 G HA2 0.522 4.481 3.960 -0.000 0.000 0.283 89 G HA3 0.522 4.481 3.960 -0.000 0.000 0.283 89 G C -0.392 174.567 174.900 0.098 0.000 1.309 89 G CA 0.252 45.401 45.100 0.081 0.000 1.022 89 G HN 1.041 nan 8.290 nan 0.000 0.501 90 V N -3.311 116.664 119.914 0.102 0.000 3.019 90 V HA 0.804 4.924 4.120 -0.000 0.000 0.317 90 V C 0.381 176.564 176.094 0.148 0.000 1.094 90 V CA -0.609 61.761 62.300 0.117 0.000 1.000 90 V CB 1.321 33.200 31.823 0.092 0.000 1.060 90 V HN 0.832 nan 8.190 nan 0.000 0.443 91 T N 0.364 115.023 114.554 0.174 0.000 2.868 91 T HA 0.300 4.650 4.350 -0.000 0.000 0.292 91 T C 0.883 175.691 174.700 0.180 0.000 1.028 91 T CA -0.055 62.176 62.100 0.218 0.000 1.059 91 T CB 0.874 69.909 68.868 0.278 0.000 0.991 91 T HN 0.873 nan 8.240 nan 0.000 0.531 92 K N 1.950 122.472 120.400 0.203 0.000 2.366 92 K HA 0.123 4.443 4.320 -0.000 0.000 0.198 92 K C 0.968 177.654 176.600 0.145 0.000 1.044 92 K CA 0.368 56.751 56.287 0.160 0.000 0.973 92 K CB -0.009 32.599 32.500 0.179 0.000 0.767 92 K HN 0.552 nan 8.250 nan 0.000 0.475 93 M N 2.381 122.087 119.600 0.177 0.000 2.264 93 M HA -0.004 4.476 4.480 -0.000 0.000 0.340 93 M C 0.267 176.646 176.300 0.133 0.000 1.420 93 M CA 0.327 55.722 55.300 0.158 0.000 1.254 93 M CB 0.525 33.258 32.600 0.221 0.000 1.575 93 M HN -0.008 nan 8.290 nan 0.000 0.452 94 T N 2.219 116.843 114.554 0.117 0.000 3.235 94 T HA 0.184 4.534 4.350 -0.000 0.000 0.251 94 T C -0.199 174.571 174.700 0.116 0.000 1.060 94 T CA -0.366 61.790 62.100 0.093 0.000 0.949 94 T CB -0.536 68.374 68.868 0.071 0.000 1.020 94 T HN 0.541 nan 8.240 nan 0.000 0.564 95 F N 1.685 121.617 119.950 -0.030 0.000 2.450 95 F HA 0.677 5.204 4.527 0.000 0.000 0.332 95 F C -0.220 175.533 175.800 -0.078 0.000 1.093 95 F CA -1.014 56.958 58.000 -0.047 0.000 1.003 95 F CB 1.249 40.223 39.000 -0.043 0.000 1.151 95 F HN -0.147 nan 8.300 nan 0.000 0.474 96 K N 4.983 124.862 120.400 -0.868 0.000 2.477 96 K HA 0.596 4.916 4.320 -0.000 0.000 0.255 96 K C -2.073 173.972 176.600 -0.924 0.000 0.952 96 K CA -1.169 54.729 56.287 -0.648 0.000 0.826 96 K CB 2.633 34.912 32.500 -0.369 0.000 1.331 96 K HN 0.535 nan 8.250 nan 0.000 0.437 97 L N 1.952 122.889 121.223 -0.477 0.000 2.388 97 L HA 0.392 4.732 4.340 -0.000 0.000 0.267 97 L C 0.361 177.130 176.870 -0.167 0.000 0.995 97 L CA 0.133 54.796 54.840 -0.295 0.000 0.864 97 L CB 1.219 43.226 42.059 -0.087 0.000 1.216 97 L HN 0.874 nan 8.230 nan 0.000 0.430 98 A N 3.880 126.610 122.820 -0.150 0.000 1.898 98 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 98 A C 1.134 178.686 177.584 -0.053 0.000 1.181 98 A CA 0.785 52.767 52.037 -0.093 0.000 0.620 98 A CB -0.440 18.511 19.000 -0.082 0.000 0.819 98 A HN 0.746 nan 8.150 nan 0.000 0.442 99 N N 0.479 119.154 118.700 -0.043 0.000 2.452 99 N HA -0.047 4.693 4.740 -0.000 0.000 0.266 99 N C 0.738 176.243 175.510 -0.009 0.000 1.209 99 N CA 0.312 53.350 53.050 -0.019 0.000 0.929 99 N CB 0.758 39.238 38.487 -0.011 0.000 1.063 99 N HN 0.578 nan 8.380 nan 0.000 0.472 100 E N 2.803 123.002 120.200 -0.002 0.000 2.077 100 E HA -0.283 4.067 4.350 -0.000 0.000 0.193 100 E C 1.283 177.891 176.600 0.012 0.000 0.989 100 E CA 1.201 57.605 56.400 0.007 0.000 0.800 100 E CB 0.179 29.885 29.700 0.011 0.000 0.746 100 E HN 0.625 nan 8.360 nan 0.000 0.452 101 Q N 0.740 120.547 119.800 0.012 0.000 2.084 101 Q HA -0.190 4.149 4.340 -0.000 0.000 0.202 101 Q C 1.957 177.969 176.000 0.020 0.000 0.978 101 Q CA 1.870 57.683 55.803 0.015 0.000 0.844 101 Q CB -0.054 28.692 28.738 0.013 0.000 0.898 101 Q HN 0.358 nan 8.270 nan 0.000 0.426 102 Q N -0.657 119.154 119.800 0.018 0.000 2.124 102 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 102 Q C 2.194 178.215 176.000 0.035 0.000 0.977 102 Q CA 1.309 57.127 55.803 0.027 0.000 0.850 102 Q CB -0.054 28.699 28.738 0.025 0.000 0.901 102 Q HN 0.329 nan 8.270 nan 0.000 0.429 103 R N 0.674 121.190 120.500 0.027 0.000 2.066 103 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 103 R C 2.203 178.523 176.300 0.033 0.000 1.131 103 R CA 1.197 57.314 56.100 0.029 0.000 0.955 103 R CB -0.093 30.215 30.300 0.013 0.000 0.851 103 R HN 0.142 nan 8.270 nan 0.000 0.432 104 K N 0.407 120.824 120.400 0.029 0.000 2.063 104 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 104 K C 1.620 178.241 176.600 0.036 0.000 1.048 104 K CA 1.624 57.928 56.287 0.029 0.000 0.928 104 K CB -0.076 32.439 32.500 0.026 0.000 0.713 104 K HN 0.143 nan 8.250 nan 0.000 0.442 105 D N 0.432 120.855 120.400 0.039 0.000 2.117 105 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 105 D C 1.882 178.227 176.300 0.075 0.000 0.982 105 D CA 0.717 54.747 54.000 0.049 0.000 0.828 105 D CB -0.342 40.483 40.800 0.042 0.000 0.967 105 D HN -0.059 nan 8.370 nan 0.000 0.464 106 V N 0.435 120.396 119.914 0.077 0.000 2.515 106 V HA -0.161 3.958 4.120 -0.000 0.000 0.250 106 V C 2.264 178.431 176.094 0.121 0.000 1.058 106 V CA 1.032 63.402 62.300 0.117 0.000 1.064 106 V CB -0.034 31.861 31.823 0.120 0.000 0.675 106 V HN 0.004 nan 8.190 nan 0.000 0.461 107 V N 0.475 120.430 119.914 0.067 0.000 2.515 107 V HA -0.168 3.952 4.120 -0.000 0.000 0.250 107 V C 2.750 178.857 176.094 0.022 0.000 1.058 107 V CA 1.773 64.092 62.300 0.033 0.000 1.064 107 V CB -1.064 30.768 31.823 0.014 0.000 0.675 107 V HN 0.623 nan 8.190 nan 0.000 0.461 108 A N -0.748 122.091 122.820 0.033 0.000 1.902 108 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 108 A C 2.142 179.717 177.584 -0.015 0.000 1.181 108 A CA 2.052 54.094 52.037 0.008 0.000 0.623 108 A CB -0.770 18.241 19.000 0.018 0.000 0.818 108 A HN 0.628 nan 8.150 nan 0.000 0.443 109 Y N 0.577 120.825 120.300 -0.087 0.000 2.128 109 Y HA -0.213 4.337 4.550 -0.001 0.000 0.284 109 Y C 2.023 177.795 175.900 -0.213 0.000 1.154 109 Y CA 2.008 60.012 58.100 -0.160 0.000 1.149 109 Y CB -0.293 38.055 38.460 -0.187 0.000 0.976 109 Y HN 0.223 nan 8.280 nan 0.000 0.505 110 L N -0.305 120.891 121.223 -0.044 0.000 2.079 110 L HA -0.283 4.057 4.340 -0.000 0.000 0.210 110 L C 2.700 179.461 176.870 -0.181 0.000 1.081 110 L CA 1.187 55.952 54.840 -0.125 0.000 0.752 110 L CB -0.991 41.041 42.059 -0.046 0.000 0.896 110 L HN 0.384 nan 8.230 nan 0.000 0.433 111 A N -0.164 122.570 122.820 -0.143 0.000 2.070 111 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 111 A C 2.312 179.793 177.584 -0.171 0.000 1.159 111 A CA 1.920 53.885 52.037 -0.122 0.000 0.656 111 A CB -0.710 18.243 19.000 -0.078 0.000 0.800 111 A HN 0.541 nan 8.150 nan 0.000 0.453 112 T N -2.981 111.407 114.554 -0.276 0.000 3.081 112 T HA 0.251 4.601 4.350 -0.000 0.000 0.255 112 T C 0.680 175.179 174.700 -0.335 0.000 1.113 112 T CA -0.005 61.912 62.100 -0.305 0.000 1.082 112 T CB -0.302 68.336 68.868 -0.383 0.000 0.939 112 T HN 0.206 nan 8.240 nan 0.000 0.506 113 L N 2.553 123.559 121.223 -0.362 0.000 2.395 113 L HA 0.261 4.600 4.340 -0.000 0.000 0.268 113 L C 0.198 176.975 176.870 -0.156 0.000 1.223 113 L CA -0.499 54.172 54.840 -0.281 0.000 1.093 113 L CB 0.036 41.930 42.059 -0.275 0.000 1.349 113 L HN 0.108 nan 8.230 nan 0.000 0.427 114 K N 0.000 120.323 120.400 -0.128 0.000 2.780 114 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 114 K CA 0.000 56.239 56.287 -0.081 0.000 0.838 114 K CB 0.000 32.456 32.500 -0.072 0.000 1.064 114 K HN 0.000 nan 8.250 nan 0.000 0.543