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 1i8p_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 0.000 176.327 176.300 0.045 0.000 2.045 2 D CA 0.000 54.017 54.000 0.028 0.000 0.868 2 D CB 0.000 40.815 40.800 0.024 0.000 0.688 3 A N 3.789 126.637 122.820 0.046 0.000 1.978 3 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 3 A C 1.910 179.571 177.584 0.129 0.000 1.170 3 A CA 1.997 54.085 52.037 0.085 0.000 0.636 3 A CB -0.152 18.864 19.000 0.027 0.000 0.810 3 A HN 0.442 nan 8.150 nan 0.000 0.448 4 K N 0.087 120.533 120.400 0.077 0.000 2.025 4 K HA 0.075 4.395 4.320 -0.000 0.000 0.207 4 K C 1.998 178.626 176.600 0.047 0.000 1.049 4 K CA 1.548 57.875 56.287 0.068 0.000 0.933 4 K CB -0.519 32.005 32.500 0.039 0.000 0.714 4 K HN 0.285 nan 8.250 nan 0.000 0.438 5 A N 0.239 123.082 122.820 0.038 0.000 1.972 5 A HA -0.009 4.311 4.320 -0.000 0.000 0.219 5 A C 2.366 179.964 177.584 0.023 0.000 1.169 5 A CA 1.688 53.740 52.037 0.025 0.000 0.635 5 A CB -1.336 17.678 19.000 0.023 0.000 0.810 5 A HN 0.501 nan 8.150 nan 0.000 0.446 6 G N -0.370 108.459 108.800 0.048 0.000 2.479 6 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.220 6 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.220 6 G C 1.296 176.148 174.900 -0.081 0.000 1.115 6 G CA 0.973 46.099 45.100 0.043 0.000 0.757 6 G HN 0.696 nan 8.290 nan 0.000 0.560 7 E N 0.484 120.604 120.200 -0.133 0.000 2.085 7 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 7 E C 2.919 179.430 176.600 -0.149 0.000 0.994 7 E CA 0.955 57.175 56.400 -0.300 0.000 0.801 7 E CB -0.199 29.426 29.700 -0.125 0.000 0.743 7 E HN 0.443 nan 8.360 nan 0.000 0.453 8 A N 0.830 123.610 122.820 -0.067 0.000 1.933 8 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 8 A C 2.480 180.044 177.584 -0.032 0.000 1.175 8 A CA 1.087 53.101 52.037 -0.039 0.000 0.628 8 A CB -0.498 18.491 19.000 -0.018 0.000 0.814 8 A HN 0.118 nan 8.150 nan 0.000 0.444 9 V N -1.461 118.443 119.914 -0.016 0.000 2.427 9 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 9 V C 2.230 178.310 176.094 -0.023 0.000 1.051 9 V CA 1.865 64.169 62.300 0.008 0.000 1.048 9 V CB -0.947 30.902 31.823 0.044 0.000 0.666 9 V HN 0.602 nan 8.190 nan 0.000 0.456 10 F N 1.212 121.028 119.950 -0.223 0.000 2.307 10 F HA -0.155 4.372 4.527 -0.000 0.000 0.301 10 F C 2.207 177.874 175.800 -0.221 0.000 1.076 10 F CA 1.419 59.249 58.000 -0.283 0.000 1.383 10 F CB -0.283 38.346 39.000 -0.618 0.000 1.055 10 F HN 0.079 nan 8.300 nan 0.000 0.526 11 K N -0.264 120.028 120.400 -0.180 0.000 2.103 11 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 11 K C 2.059 178.497 176.600 -0.270 0.000 1.048 11 K CA 1.822 57.991 56.287 -0.196 0.000 0.930 11 K CB -0.264 32.177 32.500 -0.099 0.000 0.716 11 K HN 0.436 nan 8.250 nan 0.000 0.444 12 Q N -0.059 119.585 119.800 -0.261 0.000 2.079 12 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 12 Q C 2.385 178.060 176.000 -0.540 0.000 0.974 12 Q CA 1.530 57.144 55.803 -0.315 0.000 0.840 12 Q CB -0.179 28.426 28.738 -0.223 0.000 0.898 12 Q HN 0.433 nan 8.270 nan 0.000 0.430 13 C N 0.506 119.422 119.300 -0.640 0.000 2.422 13 C HA -0.085 4.375 4.460 -0.000 0.000 0.279 13 C C 2.474 177.109 174.990 -0.593 0.000 1.305 13 C CA 0.436 59.053 59.018 -0.668 0.000 1.757 13 C CB -0.854 26.418 27.740 -0.781 0.000 1.962 13 C HN 0.523 nan 8.230 nan 0.000 0.499 14 M N 1.083 120.274 119.600 -0.682 0.000 2.446 14 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 14 M C 2.052 178.196 176.300 -0.260 0.000 1.066 14 M CA 1.256 56.305 55.300 -0.418 0.000 1.087 14 M CB -0.854 31.552 32.600 -0.322 0.000 1.406 14 M HN 0.498 nan 8.290 nan 0.000 0.459 15 T N -0.206 114.183 114.554 -0.275 0.000 2.699 15 T HA -0.179 4.170 4.350 -0.000 0.000 0.268 15 T C 1.663 176.238 174.700 -0.209 0.000 1.036 15 T CA 1.437 63.412 62.100 -0.208 0.000 1.147 15 T CB -0.222 68.521 68.868 -0.208 0.000 0.862 15 T HN 0.526 nan 8.240 nan 0.000 0.446 16 C N -0.546 118.584 119.300 -0.283 0.000 3.188 16 C HA 0.302 4.762 4.460 -0.000 0.000 0.315 16 C C 0.609 175.358 174.990 -0.403 0.000 1.285 16 C CA -0.678 58.137 59.018 -0.339 0.000 1.729 16 C CB -0.283 27.191 27.740 -0.443 0.000 2.257 16 C HN 0.508 nan 8.230 nan 0.000 0.645 17 H N 1.241 120.185 119.070 -0.210 0.000 2.538 17 H HA 0.543 5.099 4.556 -0.000 0.000 0.353 17 H C -0.430 174.837 175.328 -0.102 0.000 1.109 17 H CA -0.004 55.944 56.048 -0.167 0.000 1.192 17 H CB 1.248 30.894 29.762 -0.193 0.000 1.555 17 H HN 0.368 nan 8.280 nan 0.000 0.518 18 R N 0.458 121.017 120.500 0.100 0.000 2.902 18 R HA 0.604 4.944 4.340 -0.000 0.000 0.258 18 R C 0.818 177.208 176.300 0.149 0.000 1.071 18 R CA -0.620 55.549 56.100 0.116 0.000 1.024 18 R CB 1.167 31.507 30.300 0.067 0.000 1.184 18 R HN 0.578 nan 8.270 nan 0.000 0.492 19 A N 0.340 123.246 122.820 0.145 0.000 1.872 19 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 19 A C 0.879 178.499 177.584 0.059 0.000 1.187 19 A CA 1.429 53.526 52.037 0.099 0.000 0.614 19 A CB -0.148 18.892 19.000 0.067 0.000 0.826 19 A HN 0.712 nan 8.150 nan 0.000 0.442 20 D N -1.031 119.401 120.400 0.053 0.000 2.449 20 D HA 0.160 4.800 4.640 -0.000 0.000 0.210 20 D C 0.092 176.419 176.300 0.045 0.000 1.094 20 D CA 0.384 54.408 54.000 0.041 0.000 0.846 20 D CB 0.518 41.337 40.800 0.033 0.000 1.003 20 D HN 0.381 nan 8.370 nan 0.000 0.504 21 K N 1.055 121.484 120.400 0.048 0.000 2.385 21 K HA 0.341 4.660 4.320 -0.000 0.000 0.248 21 K C -0.317 176.312 176.600 0.049 0.000 0.955 21 K CA -0.817 55.499 56.287 0.048 0.000 0.816 21 K CB 2.001 34.524 32.500 0.039 0.000 1.250 21 K HN -0.212 nan 8.250 nan 0.000 0.434 22 N N 1.584 120.323 118.700 0.065 0.000 2.467 22 N HA 0.251 4.991 4.740 -0.000 0.000 0.262 22 N C 0.072 175.618 175.510 0.060 0.000 1.234 22 N CA 0.211 53.310 53.050 0.081 0.000 0.952 22 N CB 0.936 39.541 38.487 0.198 0.000 1.158 22 N HN 0.553 nan 8.380 nan 0.000 0.463 23 M N -0.196 119.429 119.600 0.041 0.000 2.492 23 M HA 0.122 4.602 4.480 -0.000 0.000 0.526 23 M C 0.611 176.929 176.300 0.030 0.000 2.145 23 M CA -0.306 55.001 55.300 0.012 0.000 0.677 23 M CB -0.045 32.534 32.600 -0.035 0.000 3.933 23 M HN 0.113 nan 8.290 nan 0.000 0.554 24 V N 1.143 121.031 119.914 -0.042 0.000 2.324 24 V HA -0.078 4.042 4.120 -0.000 0.000 0.250 24 V C 1.198 177.287 176.094 -0.008 0.000 1.060 24 V CA 2.040 64.323 62.300 -0.027 0.000 1.042 24 V CB -0.931 30.834 31.823 -0.096 0.000 0.650 24 V HN 0.733 nan 8.190 nan 0.000 0.450 25 G N -0.708 107.919 108.800 -0.289 0.000 2.537 25 G HA2 0.589 4.549 3.960 -0.000 0.000 0.323 25 G HA3 0.589 4.549 3.960 -0.000 0.000 0.323 25 G C -2.904 171.562 174.900 -0.724 0.000 1.207 25 G CA -1.317 43.412 45.100 -0.617 0.000 0.976 25 G HN 0.132 nan 8.290 nan 0.000 0.487 26 P HA 0.273 nan 4.420 nan 0.000 0.272 26 P C 0.064 177.294 177.300 -0.118 0.000 1.230 26 P CA 0.019 62.662 63.100 -0.762 0.000 0.788 26 P CB 0.894 32.179 31.700 -0.692 0.000 0.949 27 A N 2.566 125.363 122.820 -0.038 0.000 2.511 27 A HA 0.114 4.434 4.320 -0.000 0.000 0.242 27 A C 1.281 178.877 177.584 0.020 0.000 1.069 27 A CA 0.015 52.073 52.037 0.035 0.000 0.763 27 A CB -0.709 18.319 19.000 0.047 0.000 1.001 27 A HN 0.614 nan 8.150 nan 0.000 0.498 28 L N 1.635 122.870 121.223 0.020 0.000 2.616 28 L HA 0.177 4.517 4.340 -0.000 0.000 0.229 28 L C 1.524 178.379 176.870 -0.025 0.000 1.110 28 L CA 0.225 55.042 54.840 -0.038 0.000 0.884 28 L CB -0.275 41.744 42.059 -0.067 0.000 1.115 28 L HN 0.800 nan 8.230 nan 0.000 0.481 29 A N 0.359 123.177 122.820 -0.003 0.000 2.546 29 A HA 0.376 4.696 4.320 -0.000 0.000 0.243 29 A C 1.460 179.031 177.584 -0.021 0.000 1.063 29 A CA 0.770 52.791 52.037 -0.027 0.000 0.757 29 A CB -0.249 18.743 19.000 -0.015 0.000 0.991 29 A HN 0.577 nan 8.150 nan 0.000 0.503 30 G N 1.141 109.918 108.800 -0.038 0.000 2.168 30 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.263 30 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.263 30 G C 1.044 175.944 174.900 -0.001 0.000 0.977 30 G CA 0.900 45.988 45.100 -0.019 0.000 0.659 30 G HN 1.755 nan 8.290 nan 0.000 0.533 31 V N 0.069 119.973 119.914 -0.017 0.000 2.392 31 V HA -0.019 4.101 4.120 -0.000 0.000 0.249 31 V C 1.839 177.960 176.094 0.044 0.000 1.059 31 V CA 2.003 64.303 62.300 0.001 0.000 1.051 31 V CB -0.057 31.699 31.823 -0.111 0.000 0.658 31 V HN 0.471 nan 8.190 nan 0.000 0.455 32 V N 2.027 121.944 119.914 0.004 0.000 2.403 32 V HA 0.528 4.648 4.120 -0.000 0.000 0.265 32 V C 1.268 177.384 176.094 0.036 0.000 1.034 32 V CA 0.990 63.307 62.300 0.029 0.000 1.036 32 V CB -0.423 31.393 31.823 -0.011 0.000 1.032 32 V HN 0.760 nan 8.190 nan 0.000 0.478 33 G N 4.467 113.306 108.800 0.065 0.000 2.163 33 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.213 33 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.213 33 G C 0.190 175.109 174.900 0.032 0.000 0.991 33 G CA 0.029 45.149 45.100 0.034 0.000 0.653 33 G HN 0.671 nan 8.290 nan 0.000 0.518 34 R N 0.736 121.280 120.500 0.074 0.000 2.407 34 R HA 0.575 4.915 4.340 -0.000 0.000 0.303 34 R C 0.535 176.839 176.300 0.007 0.000 0.981 34 R CA -0.737 55.400 56.100 0.062 0.000 0.905 34 R CB 0.631 31.000 30.300 0.114 0.000 1.099 34 R HN 0.150 nan 8.270 nan 0.000 0.459 35 K N 2.905 123.269 120.400 -0.061 0.000 2.451 35 K HA 0.109 4.429 4.320 -0.000 0.000 0.280 35 K C -0.503 175.977 176.600 -0.200 0.000 1.020 35 K CA -0.016 56.171 56.287 -0.167 0.000 1.008 35 K CB 0.688 33.113 32.500 -0.125 0.000 0.917 35 K HN 0.704 nan 8.250 nan 0.000 0.478 36 A N 3.250 125.815 122.820 -0.426 0.000 2.555 36 A HA 0.291 4.611 4.320 -0.000 0.000 0.233 36 A C 1.102 178.493 177.584 -0.321 0.000 1.060 36 A CA 0.679 52.500 52.037 -0.359 0.000 0.759 36 A CB -0.497 18.136 19.000 -0.613 0.000 0.995 36 A HN 1.215 nan 8.150 nan 0.000 0.506 37 G N 0.947 109.447 108.800 -0.501 0.000 2.221 37 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.265 37 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.265 37 G C 0.515 174.964 174.900 -0.751 0.000 1.041 37 G CA 1.358 45.666 45.100 -1.319 0.000 0.807 37 G HN 2.279 nan 8.290 nan 0.000 0.502 38 T N -3.876 110.515 114.554 -0.271 0.000 3.209 38 T HA 0.686 5.036 4.350 -0.000 0.000 0.295 38 T C 0.937 175.774 174.700 0.228 0.000 0.977 38 T CA 1.074 63.203 62.100 0.050 0.000 0.922 38 T CB 0.763 69.637 68.868 0.011 0.000 1.152 38 T HN 1.661 nan 8.240 nan 0.000 0.527 39 A N 1.614 124.688 122.820 0.423 0.000 2.488 39 A HA 0.724 5.044 4.320 -0.000 0.000 0.249 39 A C 0.961 178.734 177.584 0.314 0.000 1.083 39 A CA -0.174 52.054 52.037 0.319 0.000 0.768 39 A CB -0.440 18.727 19.000 0.278 0.000 1.017 39 A HN 0.960 nan 8.150 nan 0.000 0.496 40 A N 2.070 125.010 122.820 0.200 0.000 2.546 40 A HA 0.473 4.793 4.320 -0.000 0.000 0.243 40 A C 1.676 179.365 177.584 0.175 0.000 1.063 40 A CA 0.782 52.919 52.037 0.167 0.000 0.757 40 A CB -0.670 18.396 19.000 0.110 0.000 0.991 40 A HN 2.750 nan 8.150 nan 0.000 0.503 41 G N 0.812 109.706 108.800 0.156 0.000 2.205 41 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.261 41 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.261 41 G C 0.066 175.037 174.900 0.119 0.000 0.980 41 G CA 0.543 45.713 45.100 0.116 0.000 0.632 41 G HN 1.375 nan 8.290 nan 0.000 0.533 42 F N 2.564 122.539 119.950 0.041 0.000 2.404 42 F HA 0.645 5.172 4.527 -0.001 0.000 0.339 42 F C 0.531 176.285 175.800 -0.078 0.000 1.105 42 F CA -0.263 57.678 58.000 -0.099 0.000 1.087 42 F CB 1.614 40.445 39.000 -0.282 0.000 1.143 42 F HN -0.048 nan 8.300 nan 0.000 0.491 43 T N 6.483 120.443 114.554 -0.989 0.000 2.727 43 T HA 0.260 4.610 4.350 -0.000 0.000 0.298 43 T C -0.734 173.610 174.700 -0.594 0.000 0.942 43 T CA 0.130 61.903 62.100 -0.545 0.000 0.997 43 T CB -0.267 68.341 68.868 -0.433 0.000 0.917 43 T HN 0.380 nan 8.240 nan 0.000 0.487 44 Y N 1.491 121.778 120.300 -0.021 0.000 2.458 44 Y HA 0.427 4.977 4.550 0.000 0.000 0.322 44 Y C 1.409 177.391 175.900 0.136 0.000 1.259 44 Y CA -0.855 57.377 58.100 0.219 0.000 1.302 44 Y CB 0.873 39.544 38.460 0.351 0.000 1.314 44 Y HN 0.634 nan 8.280 nan 0.000 0.509 45 S N 0.614 116.538 115.700 0.372 0.000 2.600 45 S HA 0.129 4.599 4.470 -0.000 0.000 0.265 45 S C -2.117 172.636 174.600 0.255 0.000 1.325 45 S CA -0.961 57.386 58.200 0.246 0.000 1.002 45 S CB 1.015 64.356 63.200 0.236 0.000 0.921 45 S HN 0.430 nan 8.310 nan 0.000 0.554 46 P HA -0.074 nan 4.420 nan 0.000 0.216 46 P C 1.654 179.082 177.300 0.212 0.000 1.150 46 P CA 0.442 63.652 63.100 0.183 0.000 0.837 46 P CB -0.043 31.729 31.700 0.120 0.000 0.786 47 L N -0.076 121.264 121.223 0.195 0.000 2.046 47 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 47 L C 1.996 178.991 176.870 0.209 0.000 1.077 47 L CA 1.948 56.902 54.840 0.190 0.000 0.747 47 L CB -1.357 40.818 42.059 0.194 0.000 0.896 47 L HN -0.048 nan 8.230 nan 0.000 0.432 48 N N -1.063 117.792 118.700 0.258 0.000 2.173 48 N HA -0.271 4.469 4.740 -0.000 0.000 0.184 48 N C 2.094 177.670 175.510 0.111 0.000 1.025 48 N CA 1.680 54.872 53.050 0.237 0.000 0.852 48 N CB -0.254 38.463 38.487 0.384 0.000 0.998 48 N HN 0.661 nan 8.380 nan 0.000 0.427 49 H N 1.015 120.135 119.070 0.082 0.000 2.319 49 H HA -0.029 4.527 4.556 -0.000 0.000 0.297 49 H C 1.520 176.852 175.328 0.006 0.000 1.097 49 H CA 2.447 58.497 56.048 0.003 0.000 1.285 49 H CB -0.201 29.602 29.762 0.068 0.000 1.368 49 H HN 0.263 nan 8.280 nan 0.000 0.495 50 N N -0.118 118.613 118.700 0.052 0.000 2.309 50 N HA -0.104 4.636 4.740 -0.000 0.000 0.182 50 N C 1.977 177.481 175.510 -0.011 0.000 1.018 50 N CA 1.160 54.210 53.050 -0.000 0.000 0.876 50 N CB -0.235 38.315 38.487 0.104 0.000 0.972 50 N HN 0.345 nan 8.380 nan 0.000 0.434 51 S N 0.192 115.903 115.700 0.018 0.000 2.355 51 S HA -0.053 4.417 4.470 -0.000 0.000 0.222 51 S C 2.096 176.626 174.600 -0.116 0.000 1.031 51 S CA 1.262 59.489 58.200 0.045 0.000 0.993 51 S CB -0.689 62.474 63.200 -0.062 0.000 0.859 51 S HN 0.525 nan 8.310 nan 0.000 0.453 52 G N 1.004 109.648 108.800 -0.259 0.000 2.422 52 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 52 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 52 G C 1.225 175.995 174.900 -0.218 0.000 1.146 52 G CA 0.660 45.575 45.100 -0.308 0.000 0.769 52 G HN 0.493 nan 8.290 nan 0.000 0.547 53 E N 0.364 120.408 120.200 -0.259 0.000 2.118 53 E HA -0.075 4.274 4.350 -0.000 0.000 0.195 53 E C 2.650 179.204 176.600 -0.076 0.000 0.992 53 E CA 0.780 57.060 56.400 -0.200 0.000 0.804 53 E CB -0.134 29.406 29.700 -0.267 0.000 0.741 53 E HN 0.388 nan 8.360 nan 0.000 0.458 54 A N -0.455 122.358 122.820 -0.011 0.000 2.235 54 A HA 0.144 4.464 4.320 -0.000 0.000 0.208 54 A C 1.577 179.228 177.584 0.111 0.000 1.172 54 A CA 1.166 53.234 52.037 0.052 0.000 0.786 54 A CB -0.105 18.959 19.000 0.107 0.000 0.804 54 A HN 0.421 nan 8.150 nan 0.000 0.479 55 G N -1.899 106.939 108.800 0.064 0.000 2.211 55 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.201 55 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.201 55 G C 0.082 174.959 174.900 -0.039 0.000 0.997 55 G CA -0.055 45.066 45.100 0.036 0.000 0.652 55 G HN 0.875 nan 8.290 nan 0.000 0.500 56 L N 2.292 123.391 121.223 -0.206 0.000 2.615 56 L HA 0.549 4.888 4.340 -0.000 0.000 0.271 56 L C 0.254 176.762 176.870 -0.603 0.000 1.183 56 L CA 0.093 54.523 54.840 -0.684 0.000 0.933 56 L CB 0.890 42.137 42.059 -1.354 0.000 1.199 56 L HN 0.106 nan 8.230 nan 0.000 0.487 57 V N 6.056 125.690 119.914 -0.467 0.000 2.459 57 V HA 0.289 4.409 4.120 -0.000 0.000 0.295 57 V C -0.405 175.474 176.094 -0.359 0.000 1.029 57 V CA -0.687 61.392 62.300 -0.367 0.000 0.874 57 V CB 1.298 33.026 31.823 -0.160 0.000 0.985 57 V HN 0.765 nan 8.190 nan 0.000 0.438 58 W N 3.463 124.680 121.300 -0.139 0.000 2.216 58 W HA 0.480 5.139 4.660 -0.000 0.000 0.326 58 W C 0.826 177.287 176.519 -0.096 0.000 1.319 58 W CA 0.020 57.275 57.345 -0.150 0.000 1.213 58 W CB 1.060 30.415 29.460 -0.176 0.000 1.171 58 W HN 0.695 nan 8.180 nan 0.000 0.557 59 T N -0.775 113.904 114.554 0.208 0.000 2.865 59 T HA 0.588 4.938 4.350 -0.000 0.000 0.294 59 T C 0.694 175.449 174.700 0.092 0.000 1.119 59 T CA -0.353 61.812 62.100 0.108 0.000 1.007 59 T CB 1.519 70.431 68.868 0.073 0.000 1.225 59 T HN 0.446 nan 8.240 nan 0.000 0.515 60 A N 0.427 123.279 122.820 0.053 0.000 2.024 60 A HA -0.030 4.289 4.320 -0.000 0.000 0.220 60 A C 1.784 179.398 177.584 0.049 0.000 1.164 60 A CA 1.754 53.813 52.037 0.036 0.000 0.643 60 A CB -0.917 18.096 19.000 0.020 0.000 0.806 60 A HN 0.874 nan 8.150 nan 0.000 0.451 61 D N 0.004 120.443 120.400 0.065 0.000 2.162 61 D HA -0.110 4.530 4.640 -0.000 0.000 0.205 61 D C 1.497 177.861 176.300 0.106 0.000 0.964 61 D CA 1.500 55.547 54.000 0.077 0.000 0.847 61 D CB -0.445 40.403 40.800 0.080 0.000 0.988 61 D HN 0.700 nan 8.370 nan 0.000 0.480 62 N N 0.836 119.619 118.700 0.137 0.000 2.424 62 N HA -0.020 4.720 4.740 -0.000 0.000 0.178 62 N C 1.720 177.256 175.510 0.043 0.000 1.060 62 N CA 0.243 53.403 53.050 0.182 0.000 0.901 62 N CB -0.666 38.009 38.487 0.314 0.000 0.979 62 N HN 0.190 nan 8.380 nan 0.000 0.451 63 I N 0.068 120.679 120.570 0.068 0.000 2.493 63 I HA -0.158 4.012 4.170 -0.000 0.000 0.254 63 I C 1.752 177.851 176.117 -0.030 0.000 1.160 63 I CA 0.400 61.671 61.300 -0.048 0.000 1.445 63 I CB -0.095 37.840 38.000 -0.108 0.000 1.086 63 I HN -0.028 nan 8.210 nan 0.000 0.433 64 V N 2.206 122.122 119.914 0.003 0.000 2.233 64 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 64 V C -0.108 175.990 176.094 0.008 0.000 1.050 64 V CA 2.315 64.623 62.300 0.014 0.000 1.010 64 V CB -2.106 29.738 31.823 0.036 0.000 0.637 64 V HN 0.352 nan 8.190 nan 0.000 0.444 65 P HA -0.202 nan 4.420 nan 0.000 0.218 65 P C 1.600 178.911 177.300 0.018 0.000 1.149 65 P CA 1.626 64.781 63.100 0.091 0.000 0.817 65 P CB -0.186 31.669 31.700 0.258 0.000 0.785 66 Y N 1.546 121.604 120.300 -0.404 0.000 2.128 66 Y HA -0.195 4.355 4.550 -0.000 0.000 0.284 66 Y C 2.295 178.098 175.900 -0.161 0.000 1.154 66 Y CA 1.541 59.330 58.100 -0.519 0.000 1.149 66 Y CB -1.283 36.679 38.460 -0.829 0.000 0.976 66 Y HN -0.253 nan 8.280 nan 0.000 0.505 67 L N -0.041 121.014 121.223 -0.279 0.000 2.191 67 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 67 L C 2.734 179.471 176.870 -0.221 0.000 1.103 67 L CA 0.956 55.634 54.840 -0.270 0.000 0.769 67 L CB -0.922 41.096 42.059 -0.068 0.000 0.908 67 L HN 0.414 nan 8.230 nan 0.000 0.438 68 A N -1.181 121.555 122.820 -0.140 0.000 1.969 68 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 68 A C 0.814 178.330 177.584 -0.114 0.000 1.169 68 A CA 1.478 53.453 52.037 -0.104 0.000 0.635 68 A CB -0.030 18.951 19.000 -0.031 0.000 0.810 68 A HN 0.401 nan 8.150 nan 0.000 0.445 69 D N -3.031 117.301 120.400 -0.113 0.000 2.491 69 D HA 0.226 4.866 4.640 -0.000 0.000 0.232 69 D C -2.552 173.717 176.300 -0.052 0.000 1.334 69 D CA -1.087 52.870 54.000 -0.071 0.000 0.909 69 D CB 0.864 41.668 40.800 0.007 0.000 1.513 69 D HN -0.119 nan 8.370 nan 0.000 0.514 70 P HA -0.120 nan 4.420 nan 0.000 0.215 70 P C 1.320 178.740 177.300 0.200 0.000 1.157 70 P CA 0.997 63.978 63.100 -0.198 0.000 0.874 70 P CB 0.405 31.945 31.700 -0.267 0.000 0.790 71 N N -0.634 118.150 118.700 0.140 0.000 2.084 71 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 71 N C 1.760 177.379 175.510 0.182 0.000 1.030 71 N CA 1.624 54.778 53.050 0.173 0.000 0.849 71 N CB -0.871 37.683 38.487 0.112 0.000 1.012 71 N HN 0.048 nan 8.380 nan 0.000 0.423 72 A N 0.796 123.707 122.820 0.151 0.000 1.940 72 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 72 A C 2.088 179.786 177.584 0.190 0.000 1.176 72 A CA 1.029 53.149 52.037 0.140 0.000 0.631 72 A CB -0.882 18.183 19.000 0.109 0.000 0.814 72 A HN 0.332 nan 8.150 nan 0.000 0.446 73 F N 0.451 120.494 119.950 0.154 0.000 2.084 73 F HA -0.079 4.448 4.527 -0.000 0.000 0.296 73 F C 1.882 177.834 175.800 0.254 0.000 1.111 73 F CA 1.750 59.882 58.000 0.220 0.000 1.224 73 F CB -0.279 38.912 39.000 0.319 0.000 0.991 73 F HN 0.126 nan 8.300 nan 0.000 0.471 74 L N 0.210 121.674 121.223 0.402 0.000 2.093 74 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 74 L C 2.409 179.372 176.870 0.156 0.000 1.085 74 L CA 1.404 56.413 54.840 0.282 0.000 0.755 74 L CB -0.691 41.599 42.059 0.385 0.000 0.904 74 L HN 0.094 nan 8.230 nan 0.000 0.435 75 K N 0.223 120.703 120.400 0.133 0.000 2.026 75 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 75 K C 2.192 178.806 176.600 0.024 0.000 1.048 75 K CA 1.341 57.676 56.287 0.080 0.000 0.929 75 K CB -0.121 32.424 32.500 0.075 0.000 0.713 75 K HN 0.147 nan 8.250 nan 0.000 0.439 76 K N 0.543 120.940 120.400 -0.006 0.000 2.057 76 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 76 K C 2.054 178.598 176.600 -0.095 0.000 1.049 76 K CA 1.243 57.498 56.287 -0.053 0.000 0.931 76 K CB -0.178 32.286 32.500 -0.060 0.000 0.714 76 K HN 0.036 nan 8.250 nan 0.000 0.440 77 F N 1.676 121.448 119.950 -0.297 0.000 2.069 77 F HA -0.220 4.307 4.527 0.000 0.000 0.298 77 F C 1.745 177.446 175.800 -0.166 0.000 1.113 77 F CA 1.601 59.426 58.000 -0.292 0.000 1.214 77 F CB -0.282 38.476 39.000 -0.403 0.000 0.978 77 F HN -0.033 nan 8.300 nan 0.000 0.474 78 L N -0.585 120.589 121.223 -0.081 0.000 2.141 78 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 78 L C 2.342 179.103 176.870 -0.182 0.000 1.094 78 L CA 1.589 56.331 54.840 -0.162 0.000 0.763 78 L CB -0.999 41.070 42.059 0.017 0.000 0.908 78 L HN 0.187 nan 8.230 nan 0.000 0.437 79 T N -0.656 113.823 114.554 -0.124 0.000 2.674 79 T HA -0.205 4.145 4.350 -0.000 0.000 0.265 79 T C 1.702 176.315 174.700 -0.145 0.000 1.039 79 T CA 1.434 63.472 62.100 -0.104 0.000 1.150 79 T CB -0.176 68.654 68.868 -0.064 0.000 0.864 79 T HN 0.382 nan 8.240 nan 0.000 0.427 80 E N 0.625 120.714 120.200 -0.187 0.000 2.171 80 E HA -0.138 4.212 4.350 -0.000 0.000 0.197 80 E C 1.919 178.371 176.600 -0.247 0.000 0.997 80 E CA 0.779 57.059 56.400 -0.201 0.000 0.810 80 E CB 0.026 29.593 29.700 -0.221 0.000 0.738 80 E HN 0.188 nan 8.360 nan 0.000 0.467 81 K N -0.517 119.673 120.400 -0.350 0.000 2.487 81 K HA 0.041 4.361 4.320 -0.000 0.000 0.192 81 K C 0.985 177.471 176.600 -0.189 0.000 1.027 81 K CA 0.730 56.827 56.287 -0.317 0.000 1.054 81 K CB 0.515 32.742 32.500 -0.455 0.000 0.824 81 K HN 0.287 nan 8.250 nan 0.000 0.510 82 G N 1.845 110.555 108.800 -0.149 0.000 2.137 82 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.237 82 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.237 82 G C 0.185 175.037 174.900 -0.080 0.000 1.002 82 G CA 0.281 45.323 45.100 -0.097 0.000 0.702 82 G HN 0.370 nan 8.290 nan 0.000 0.515 83 K N -0.421 119.924 120.400 -0.092 0.000 2.972 83 K HA 0.600 4.920 4.320 -0.000 0.000 0.209 83 K C 1.934 178.511 176.600 -0.039 0.000 1.128 83 K CA 0.243 56.493 56.287 -0.060 0.000 1.024 83 K CB 0.550 33.009 32.500 -0.068 0.000 0.754 83 K HN 0.354 nan 8.250 nan 0.000 0.454 84 A N 2.062 124.859 122.820 -0.038 0.000 1.917 84 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 84 A C 1.867 179.451 177.584 0.001 0.000 1.182 84 A CA 2.241 54.266 52.037 -0.020 0.000 0.633 84 A CB -0.336 18.651 19.000 -0.020 0.000 0.819 84 A HN 0.593 nan 8.150 nan 0.000 0.448 85 D N -0.281 120.119 120.400 0.001 0.000 2.218 85 D HA -0.229 4.411 4.640 -0.000 0.000 0.204 85 D C 1.537 177.851 176.300 0.024 0.000 0.976 85 D CA 1.474 55.481 54.000 0.012 0.000 0.853 85 D CB -0.676 40.129 40.800 0.008 0.000 0.939 85 D HN 0.680 nan 8.370 nan 0.000 0.481 86 Q N -0.145 119.671 119.800 0.026 0.000 2.482 86 Q HA 0.217 4.557 4.340 -0.000 0.000 0.209 86 Q C 1.325 177.363 176.000 0.064 0.000 0.961 86 Q CA 0.717 56.548 55.803 0.047 0.000 0.945 86 Q CB 0.309 29.076 28.738 0.048 0.000 1.012 86 Q HN 0.393 nan 8.270 nan 0.000 0.515 87 A N 0.429 123.282 122.820 0.056 0.000 2.500 87 A HA 0.136 4.456 4.320 -0.000 0.000 0.267 87 A C 1.752 179.376 177.584 0.067 0.000 1.290 87 A CA -0.109 51.971 52.037 0.072 0.000 0.928 87 A CB -0.113 18.925 19.000 0.064 0.000 1.066 87 A HN 0.250 nan 8.150 nan 0.000 0.516 88 V N -2.588 117.360 119.914 0.057 0.000 2.626 88 V HA 0.125 4.244 4.120 -0.000 0.000 0.252 88 V C 1.368 177.499 176.094 0.061 0.000 1.067 88 V CA 1.189 63.519 62.300 0.051 0.000 1.081 88 V CB -1.361 30.486 31.823 0.040 0.000 0.686 88 V HN 0.341 nan 8.190 nan 0.000 0.468 89 G N 0.226 109.071 108.800 0.075 0.000 2.531 89 G HA2 0.539 4.499 3.960 -0.000 0.000 0.253 89 G HA3 0.539 4.499 3.960 -0.000 0.000 0.253 89 G C -0.346 174.611 174.900 0.096 0.000 1.439 89 G CA 0.296 45.444 45.100 0.080 0.000 1.056 89 G HN 1.107 nan 8.290 nan 0.000 0.555 90 V N -3.764 116.212 119.914 0.104 0.000 3.074 90 V HA 0.796 4.916 4.120 -0.000 0.000 0.314 90 V C 0.151 176.335 176.094 0.149 0.000 1.117 90 V CA -0.490 61.881 62.300 0.119 0.000 1.014 90 V CB 1.256 33.136 31.823 0.094 0.000 1.057 90 V HN 0.855 nan 8.190 nan 0.000 0.438 91 T N 0.130 114.789 114.554 0.176 0.000 2.882 91 T HA 0.333 4.683 4.350 -0.000 0.000 0.287 91 T C 0.876 175.686 174.700 0.183 0.000 1.014 91 T CA -0.072 62.160 62.100 0.220 0.000 1.049 91 T CB 1.031 70.077 68.868 0.295 0.000 1.001 91 T HN 0.863 nan 8.240 nan 0.000 0.525 92 K N 1.820 122.342 120.400 0.203 0.000 2.283 92 K HA 0.084 4.404 4.320 -0.000 0.000 0.202 92 K C 0.986 177.672 176.600 0.143 0.000 1.048 92 K CA 0.545 56.928 56.287 0.161 0.000 0.948 92 K CB -0.064 32.544 32.500 0.181 0.000 0.742 92 K HN 0.552 nan 8.250 nan 0.000 0.458 93 M N 2.019 121.725 119.600 0.176 0.000 2.193 93 M HA -0.014 4.466 4.480 -0.000 0.000 0.342 93 M C 0.267 176.646 176.300 0.131 0.000 1.413 93 M CA 0.322 55.715 55.300 0.156 0.000 1.191 93 M CB 0.677 33.409 32.600 0.219 0.000 1.633 93 M HN 0.032 nan 8.290 nan 0.000 0.458 94 T N 2.464 117.087 114.554 0.115 0.000 3.107 94 T HA 0.158 4.508 4.350 -0.000 0.000 0.249 94 T C 0.059 174.826 174.700 0.113 0.000 1.096 94 T CA -0.256 61.899 62.100 0.092 0.000 1.012 94 T CB -0.294 68.617 68.868 0.072 0.000 0.977 94 T HN 0.559 nan 8.240 nan 0.000 0.527 95 F N 2.039 121.972 119.950 -0.029 0.000 2.377 95 F HA 0.640 5.168 4.527 0.000 0.000 0.328 95 F C -0.093 175.662 175.800 -0.074 0.000 1.094 95 F CA -0.853 57.119 58.000 -0.047 0.000 1.093 95 F CB 0.978 39.950 39.000 -0.046 0.000 1.214 95 F HN -0.204 nan 8.300 nan 0.000 0.518 96 K N 4.454 124.365 120.400 -0.816 0.000 2.508 96 K HA 0.554 4.874 4.320 -0.000 0.000 0.260 96 K C -2.132 173.893 176.600 -0.959 0.000 0.949 96 K CA -1.111 54.797 56.287 -0.631 0.000 0.834 96 K CB 2.523 34.812 32.500 -0.352 0.000 1.365 96 K HN 0.523 nan 8.250 nan 0.000 0.437 97 L N 2.015 122.932 121.223 -0.510 0.000 2.377 97 L HA 0.418 4.758 4.340 -0.000 0.000 0.270 97 L C 0.358 177.122 176.870 -0.177 0.000 0.991 97 L CA 0.142 54.784 54.840 -0.329 0.000 0.851 97 L CB 1.242 43.244 42.059 -0.094 0.000 1.218 97 L HN 0.874 nan 8.230 nan 0.000 0.420 98 A N 4.004 126.731 122.820 -0.156 0.000 1.897 98 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 98 A C 1.104 178.655 177.584 -0.055 0.000 1.181 98 A CA 0.715 52.695 52.037 -0.095 0.000 0.620 98 A CB -0.430 18.519 19.000 -0.084 0.000 0.821 98 A HN 0.756 nan 8.150 nan 0.000 0.443 99 N N 0.501 119.175 118.700 -0.043 0.000 2.452 99 N HA -0.044 4.696 4.740 -0.000 0.000 0.266 99 N C 0.708 176.212 175.510 -0.009 0.000 1.209 99 N CA 0.322 53.360 53.050 -0.020 0.000 0.929 99 N CB 0.798 39.278 38.487 -0.011 0.000 1.063 99 N HN 0.572 nan 8.380 nan 0.000 0.472 100 E N 2.859 123.058 120.200 -0.003 0.000 2.077 100 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 100 E C 1.341 177.948 176.600 0.012 0.000 0.989 100 E CA 1.211 57.615 56.400 0.006 0.000 0.800 100 E CB 0.163 29.869 29.700 0.011 0.000 0.746 100 E HN 0.656 nan 8.360 nan 0.000 0.452 101 Q N 0.662 120.469 119.800 0.012 0.000 2.119 101 Q HA -0.181 4.159 4.340 -0.000 0.000 0.201 101 Q C 1.950 177.963 176.000 0.021 0.000 0.972 101 Q CA 1.799 57.612 55.803 0.016 0.000 0.847 101 Q CB -0.007 28.739 28.738 0.014 0.000 0.903 101 Q HN 0.358 nan 8.270 nan 0.000 0.433 102 Q N -0.600 119.212 119.800 0.019 0.000 2.124 102 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 102 Q C 2.168 178.191 176.000 0.039 0.000 0.977 102 Q CA 1.279 57.099 55.803 0.029 0.000 0.850 102 Q CB -0.042 28.712 28.738 0.027 0.000 0.901 102 Q HN 0.341 nan 8.270 nan 0.000 0.429 103 R N 0.649 121.166 120.500 0.030 0.000 2.075 103 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 103 R C 2.173 178.495 176.300 0.036 0.000 1.126 103 R CA 1.110 57.230 56.100 0.032 0.000 0.963 103 R CB -0.068 30.240 30.300 0.014 0.000 0.858 103 R HN 0.139 nan 8.270 nan 0.000 0.435 104 K N 0.364 120.782 120.400 0.031 0.000 2.057 104 K HA -0.125 4.194 4.320 -0.000 0.000 0.207 104 K C 1.591 178.214 176.600 0.038 0.000 1.049 104 K CA 1.430 57.736 56.287 0.032 0.000 0.931 104 K CB -0.026 32.490 32.500 0.027 0.000 0.714 104 K HN 0.135 nan 8.250 nan 0.000 0.440 105 D N 0.544 120.969 120.400 0.042 0.000 2.117 105 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 105 D C 1.884 178.234 176.300 0.083 0.000 0.987 105 D CA 0.800 54.832 54.000 0.054 0.000 0.829 105 D CB -0.365 40.463 40.800 0.046 0.000 0.961 105 D HN -0.061 nan 8.370 nan 0.000 0.460 106 V N 0.486 120.453 119.914 0.089 0.000 2.515 106 V HA -0.163 3.957 4.120 -0.000 0.000 0.250 106 V C 2.297 178.471 176.094 0.133 0.000 1.058 106 V CA 1.013 63.394 62.300 0.134 0.000 1.064 106 V CB -0.023 31.879 31.823 0.132 0.000 0.675 106 V HN -0.000 nan 8.190 nan 0.000 0.461 107 V N 0.478 120.435 119.914 0.072 0.000 2.427 107 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 107 V C 2.775 178.881 176.094 0.021 0.000 1.051 107 V CA 1.854 64.175 62.300 0.035 0.000 1.048 107 V CB -1.130 30.704 31.823 0.018 0.000 0.666 107 V HN 0.618 nan 8.190 nan 0.000 0.456 108 A N -0.795 122.045 122.820 0.033 0.000 1.933 108 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 108 A C 2.148 179.724 177.584 -0.012 0.000 1.175 108 A CA 2.078 54.121 52.037 0.010 0.000 0.628 108 A CB -0.785 18.227 19.000 0.019 0.000 0.814 108 A HN 0.640 nan 8.150 nan 0.000 0.444 109 Y N 0.554 120.808 120.300 -0.076 0.000 2.128 109 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 109 Y C 2.013 177.795 175.900 -0.196 0.000 1.154 109 Y CA 2.037 60.051 58.100 -0.142 0.000 1.149 109 Y CB -0.301 38.063 38.460 -0.161 0.000 0.976 109 Y HN 0.226 nan 8.280 nan 0.000 0.505 110 L N -0.302 120.866 121.223 -0.092 0.000 2.079 110 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 110 L C 2.727 179.470 176.870 -0.211 0.000 1.081 110 L CA 1.158 55.898 54.840 -0.166 0.000 0.752 110 L CB -1.015 41.009 42.059 -0.057 0.000 0.896 110 L HN 0.374 nan 8.230 nan 0.000 0.433 111 A N -0.112 122.614 122.820 -0.157 0.000 2.076 111 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 111 A C 2.288 179.765 177.584 -0.179 0.000 1.160 111 A CA 2.052 54.010 52.037 -0.131 0.000 0.653 111 A CB -0.764 18.186 19.000 -0.083 0.000 0.801 111 A HN 0.556 nan 8.150 nan 0.000 0.455 112 T N -3.008 111.371 114.554 -0.290 0.000 3.081 112 T HA 0.298 4.648 4.350 -0.000 0.000 0.250 112 T C 0.593 175.086 174.700 -0.345 0.000 1.100 112 T CA -0.079 61.834 62.100 -0.312 0.000 1.038 112 T CB -0.318 68.330 68.868 -0.368 0.000 0.962 112 T HN 0.212 nan 8.240 nan 0.000 0.516 113 L N 2.262 123.258 121.223 -0.379 0.000 2.404 113 L HA 0.364 4.704 4.340 -0.000 0.000 0.277 113 L C 0.362 177.133 176.870 -0.166 0.000 1.184 113 L CA -0.514 54.149 54.840 -0.295 0.000 1.013 113 L CB 0.183 42.071 42.059 -0.285 0.000 1.318 113 L HN 0.097 nan 8.230 nan 0.000 0.435 114 K N 0.000 120.320 120.400 -0.134 0.000 2.780 114 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 114 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 114 K CB 0.000 32.454 32.500 -0.076 0.000 1.064 114 K HN 0.000 nan 8.250 nan 0.000 0.543