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 2qbj_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARIAGINIPD HKHAVIALTS IYGVGKTRSK AILAAAGIAE DVKISELSEG DATA SEQUENCE QIDTLRDEVA KFVVEGDLRR EISMSIKRLM DLGCYRGLRH RRGLPVRGQR DATA SEQUENCE TKTNARTRKG PRK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 R N 0.157 120.652 120.500 -0.008 0.000 2.096 2 R HA -0.005 4.335 4.340 0.000 0.000 0.240 2 R C 1.345 177.624 176.300 -0.035 0.000 1.139 2 R CA 2.358 58.445 56.100 -0.023 0.000 0.952 2 R CB -0.837 29.451 30.300 -0.019 0.000 0.854 2 R HN 0.916 nan 8.270 nan 0.000 0.436 3 I N -2.484 118.071 120.570 -0.024 0.000 4.853 3 I HA -0.504 3.666 4.170 0.000 0.000 0.040 3 I C 1.677 177.773 176.117 -0.034 0.000 0.633 3 I CA 2.002 63.287 61.300 -0.024 0.000 0.423 3 I CB -1.469 36.516 38.000 -0.025 0.000 0.450 3 I HN 0.314 nan 8.210 nan 0.000 0.152 4 A N 0.122 122.907 122.820 -0.059 0.000 1.972 4 A HA 0.564 4.884 4.320 0.000 0.000 0.219 4 A C 1.298 178.830 177.584 -0.088 0.000 1.467 4 A CA 1.306 53.298 52.037 -0.074 0.000 0.631 4 A CB -0.659 18.276 19.000 -0.109 0.000 1.143 4 A HN 1.032 nan 8.150 nan 0.000 0.502 5 G N -1.294 107.418 108.800 -0.146 0.000 3.405 5 G HA2 0.516 4.476 3.960 0.000 0.000 0.318 5 G HA3 0.516 4.476 3.960 0.000 0.000 0.318 5 G C 0.281 175.115 174.900 -0.111 0.000 1.597 5 G CA 0.204 45.232 45.100 -0.121 0.000 1.022 5 G HN 0.526 nan 8.290 nan 0.000 0.506 6 I N -0.470 120.065 120.570 -0.058 0.000 4.407 6 I HA -0.360 3.810 4.170 0.000 0.000 0.066 6 I C 1.178 177.270 176.117 -0.040 0.000 0.591 6 I CA 1.216 62.497 61.300 -0.031 0.000 1.050 6 I CB -1.099 36.898 38.000 -0.004 0.000 0.939 6 I HN 0.551 nan 8.210 nan 0.000 0.169 7 N N 3.494 122.144 118.700 -0.084 0.000 1.916 7 N HA -0.020 4.720 4.740 0.000 0.000 0.307 7 N C 0.204 175.692 175.510 -0.037 0.000 1.322 7 N CA 0.773 53.776 53.050 -0.077 0.000 0.808 7 N CB 0.007 38.384 38.487 -0.183 0.000 1.056 7 N HN 0.513 nan 8.380 nan 0.000 0.499 8 I N 0.200 120.768 120.570 -0.004 0.000 3.004 8 I HA 0.299 4.469 4.170 0.000 0.000 0.328 8 I C -2.283 173.858 176.117 0.040 0.000 1.296 8 I CA -2.103 59.209 61.300 0.019 0.000 1.005 8 I CB 0.468 38.486 38.000 0.030 0.000 1.928 8 I HN 0.161 nan 8.210 nan 0.000 0.545 9 P HA 0.169 nan 4.420 nan 0.000 0.264 9 P C -0.876 176.475 177.300 0.085 0.000 1.537 9 P CA 0.563 63.693 63.100 0.050 0.000 1.189 9 P CB 0.461 32.181 31.700 0.033 0.000 1.687 10 D N 1.229 121.722 120.400 0.156 0.000 2.621 10 D HA 0.218 4.858 4.640 0.000 0.000 0.255 10 D C 0.385 176.918 176.300 0.388 0.000 1.122 10 D CA -0.467 53.683 54.000 0.251 0.000 1.096 10 D CB 0.211 41.207 40.800 0.328 0.000 1.282 10 D HN 0.277 nan 8.370 nan 0.000 0.619 11 H N -1.543 117.539 119.070 0.020 0.000 2.791 11 H HA -0.126 4.430 4.556 -0.000 0.000 0.302 11 H C -0.067 175.272 175.328 0.019 0.000 1.198 11 H CA 0.983 57.043 56.048 0.020 0.000 1.145 11 H CB -1.111 28.657 29.762 0.010 0.000 1.385 11 H HN 0.095 nan 8.280 nan 0.000 0.409 12 K N -0.913 119.562 120.400 0.125 0.000 1.944 12 K HA 0.445 4.765 4.320 0.000 0.000 0.252 12 K C -0.135 176.580 176.600 0.190 0.000 0.834 12 K CA -0.761 55.578 56.287 0.087 0.000 0.691 12 K CB 1.219 33.754 32.500 0.058 0.000 1.738 12 K HN 0.325 nan 8.250 nan 0.000 0.540 13 H N -0.424 118.659 119.070 0.021 0.000 2.479 13 H HA 0.294 4.850 4.556 -0.000 0.000 0.335 13 H C 0.895 176.228 175.328 0.009 0.000 1.142 13 H CA -0.120 55.935 56.048 0.011 0.000 1.234 13 H CB 2.051 31.819 29.762 0.010 0.000 1.503 13 H HN 0.745 nan 8.280 nan 0.000 0.510 14 A N 3.302 126.176 122.820 0.090 0.000 1.882 14 A HA -0.251 4.069 4.320 0.000 0.000 0.220 14 A C 2.133 179.746 177.584 0.048 0.000 1.253 14 A CA 2.484 54.545 52.037 0.040 0.000 0.664 14 A CB -1.042 17.956 19.000 -0.003 0.000 0.838 14 A HN 0.494 nan 8.150 nan 0.000 0.460 15 V N 0.196 120.141 119.914 0.050 0.000 2.244 15 V HA -0.308 3.812 4.120 0.000 0.000 0.235 15 V C 2.328 178.455 176.094 0.055 0.000 1.026 15 V CA 1.933 64.259 62.300 0.044 0.000 0.990 15 V CB -1.145 30.703 31.823 0.042 0.000 0.640 15 V HN 0.701 nan 8.190 nan 0.000 0.463 16 I N 0.321 120.933 120.570 0.069 0.000 2.178 16 I HA -0.430 3.740 4.170 0.000 0.000 0.243 16 I C 2.394 178.541 176.117 0.051 0.000 1.019 16 I CA 2.543 63.877 61.300 0.056 0.000 1.294 16 I CB -0.482 37.548 38.000 0.050 0.000 0.996 16 I HN 0.433 nan 8.210 nan 0.000 0.415 17 A N 0.636 123.493 122.820 0.061 0.000 1.865 17 A HA -0.251 4.069 4.320 0.000 0.000 0.217 17 A C 2.356 179.965 177.584 0.042 0.000 1.191 17 A CA 2.014 54.083 52.037 0.054 0.000 0.623 17 A CB -1.141 17.898 19.000 0.066 0.000 0.826 17 A HN 0.637 nan 8.150 nan 0.000 0.444 18 L N 0.292 121.537 121.223 0.038 0.000 2.081 18 L HA -0.203 4.137 4.340 0.000 0.000 0.212 18 L C 2.871 179.759 176.870 0.030 0.000 1.080 18 L CA 2.182 57.038 54.840 0.026 0.000 0.754 18 L CB -0.507 41.564 42.059 0.021 0.000 0.893 18 L HN 0.688 nan 8.230 nan 0.000 0.433 19 T N -4.320 110.258 114.554 0.039 0.000 2.946 19 T HA -0.167 4.183 4.350 0.000 0.000 0.271 19 T C 1.748 176.486 174.700 0.062 0.000 1.104 19 T CA 1.426 63.556 62.100 0.050 0.000 1.114 19 T CB -0.477 68.419 68.868 0.048 0.000 0.867 19 T HN 0.348 nan 8.240 nan 0.000 0.513 20 S N 0.685 116.415 115.700 0.051 0.000 2.493 20 S HA 0.171 4.641 4.470 0.000 0.000 0.243 20 S C 0.765 175.395 174.600 0.049 0.000 0.991 20 S CA 0.220 58.456 58.200 0.061 0.000 0.957 20 S CB -0.650 62.573 63.200 0.039 0.000 0.756 20 S HN 0.613 nan 8.310 nan 0.000 0.521 21 I N 1.781 122.361 120.570 0.017 0.000 2.533 21 I HA 0.004 4.174 4.170 0.000 0.000 0.284 21 I C 1.012 177.191 176.117 0.104 0.000 1.109 21 I CA -0.132 61.141 61.300 -0.045 0.000 1.412 21 I CB 0.537 38.528 38.000 -0.016 0.000 1.396 21 I HN 0.284 nan 8.210 nan 0.000 0.543 22 Y N 4.507 124.828 120.300 0.035 0.000 2.425 22 Y HA -0.214 4.336 4.550 0.000 0.000 0.285 22 Y C 2.048 177.971 175.900 0.038 0.000 1.170 22 Y CA 0.143 58.259 58.100 0.028 0.000 1.304 22 Y CB -0.124 38.343 38.460 0.012 0.000 0.972 22 Y HN 0.789 nan 8.280 nan 0.000 0.558 23 G N -0.206 108.710 108.800 0.193 0.000 3.441 23 G HA2 0.313 4.273 3.960 0.000 0.000 0.263 23 G HA3 0.313 4.273 3.960 0.000 0.000 0.263 23 G C -0.451 174.619 174.900 0.284 0.000 1.014 23 G CA 0.268 45.475 45.100 0.178 0.000 0.833 23 G HN 0.096 nan 8.290 nan 0.000 0.514 24 V N -1.667 118.370 119.914 0.204 0.000 2.588 24 V HA 0.971 5.091 4.120 0.000 0.000 0.304 24 V C 0.164 176.321 176.094 0.104 0.000 1.042 24 V CA -0.294 62.104 62.300 0.163 0.000 0.877 24 V CB 1.381 33.270 31.823 0.109 0.000 0.996 24 V HN 0.210 nan 8.190 nan 0.000 0.425 25 G N 2.556 111.401 108.800 0.074 0.000 2.932 25 G HA2 0.455 4.415 3.960 0.000 0.000 0.283 25 G HA3 0.455 4.415 3.960 0.000 0.000 0.283 25 G C 0.258 175.174 174.900 0.026 0.000 1.336 25 G CA -0.779 44.353 45.100 0.053 0.000 1.056 25 G HN 0.643 nan 8.290 nan 0.000 0.522 26 K N -0.619 119.795 120.400 0.025 0.000 2.163 26 K HA -0.151 4.169 4.320 0.000 0.000 0.210 26 K C 2.533 179.133 176.600 0.001 0.000 1.048 26 K CA 2.179 58.476 56.287 0.016 0.000 0.928 26 K CB -0.680 31.830 32.500 0.017 0.000 0.716 26 K HN 0.524 nan 8.250 nan 0.000 0.459 27 T N 0.378 114.927 114.554 -0.009 0.000 2.706 27 T HA -0.049 4.301 4.350 0.000 0.000 0.255 27 T C 1.955 176.618 174.700 -0.060 0.000 1.048 27 T CA 0.512 62.593 62.100 -0.031 0.000 1.153 27 T CB -0.121 68.725 68.868 -0.036 0.000 0.865 27 T HN 0.131 nan 8.240 nan 0.000 0.414 28 R N 0.996 121.442 120.500 -0.089 0.000 2.127 28 R HA -0.050 4.290 4.340 0.000 0.000 0.238 28 R C 2.772 179.022 176.300 -0.083 0.000 1.134 28 R CA 1.270 57.280 56.100 -0.150 0.000 0.975 28 R CB -0.759 29.408 30.300 -0.220 0.000 0.865 28 R HN 0.359 nan 8.270 nan 0.000 0.447 29 S N 0.397 116.076 115.700 -0.034 0.000 2.345 29 S HA -0.130 4.340 4.470 0.000 0.000 0.220 29 S C 1.884 176.475 174.600 -0.015 0.000 1.031 29 S CA 1.399 59.593 58.200 -0.011 0.000 0.996 29 S CB -0.051 63.155 63.200 0.011 0.000 0.882 29 S HN 0.331 nan 8.310 nan 0.000 0.445 30 K N 0.169 120.559 120.400 -0.015 0.000 2.288 30 K HA 0.106 4.426 4.320 0.000 0.000 0.201 30 K C 1.867 178.451 176.600 -0.027 0.000 1.048 30 K CA 0.892 57.170 56.287 -0.015 0.000 0.956 30 K CB -0.278 32.217 32.500 -0.009 0.000 0.746 30 K HN 0.398 nan 8.250 nan 0.000 0.461 31 A N 1.204 123.998 122.820 -0.042 0.000 1.935 31 A HA -0.009 4.311 4.320 0.000 0.000 0.214 31 A C 1.961 179.515 177.584 -0.051 0.000 1.178 31 A CA 0.513 52.519 52.037 -0.052 0.000 0.640 31 A CB -0.347 18.607 19.000 -0.075 0.000 0.825 31 A HN 0.419 nan 8.150 nan 0.000 0.447 32 I N -0.135 120.403 120.570 -0.054 0.000 2.361 32 I HA -0.180 3.990 4.170 0.000 0.000 0.251 32 I C 1.652 177.753 176.117 -0.027 0.000 1.133 32 I CA 1.071 62.346 61.300 -0.042 0.000 1.413 32 I CB -0.027 37.952 38.000 -0.036 0.000 1.073 32 I HN 0.287 nan 8.210 nan 0.000 0.424 33 L N 0.633 121.842 121.223 -0.024 0.000 2.549 33 L HA -0.113 4.227 4.340 0.000 0.000 0.229 33 L C 2.495 179.352 176.870 -0.021 0.000 1.158 33 L CA 0.707 55.536 54.840 -0.019 0.000 0.842 33 L CB -0.713 41.335 42.059 -0.018 0.000 0.952 33 L HN 0.326 nan 8.230 nan 0.000 0.452 34 A N -0.160 122.646 122.820 -0.024 0.000 1.911 34 A HA 0.138 4.458 4.320 0.000 0.000 0.212 34 A C 2.476 180.048 177.584 -0.019 0.000 1.189 34 A CA 1.024 53.048 52.037 -0.022 0.000 0.639 34 A CB -0.334 18.651 19.000 -0.025 0.000 0.839 34 A HN 0.305 nan 8.150 nan 0.000 0.449 35 A N -0.402 122.405 122.820 -0.021 0.000 2.016 35 A HA 0.398 4.718 4.320 0.000 0.000 0.217 35 A C 2.169 179.746 177.584 -0.012 0.000 1.162 35 A CA 1.439 53.466 52.037 -0.016 0.000 0.662 35 A CB -0.541 18.449 19.000 -0.017 0.000 0.812 35 A HN 0.940 nan 8.150 nan 0.000 0.450 36 A N -1.286 121.526 122.820 -0.013 0.000 2.218 36 A HA 0.430 4.750 4.320 0.000 0.000 0.209 36 A C 1.563 179.140 177.584 -0.012 0.000 1.168 36 A CA 0.958 52.989 52.037 -0.010 0.000 0.804 36 A CB -0.911 18.084 19.000 -0.009 0.000 0.834 36 A HN 1.824 nan 8.150 nan 0.000 0.482 37 G N -0.007 108.785 108.800 -0.014 0.000 2.324 37 G HA2 -0.160 3.800 3.960 0.000 0.000 0.292 37 G HA3 -0.160 3.800 3.960 0.000 0.000 0.292 37 G C -0.291 174.599 174.900 -0.016 0.000 1.079 37 G CA 0.472 45.564 45.100 -0.015 0.000 1.026 37 G HN 0.371 nan 8.290 nan 0.000 0.506 38 I N -0.630 119.928 120.570 -0.019 0.000 2.730 38 I HA 0.782 4.952 4.170 0.000 0.000 0.298 38 I C 0.749 176.850 176.117 -0.027 0.000 1.089 38 I CA -0.780 60.507 61.300 -0.022 0.000 1.041 38 I CB 1.360 39.349 38.000 -0.018 0.000 1.235 38 I HN 0.342 nan 8.210 nan 0.000 0.423 39 A N 4.371 127.170 122.820 -0.035 0.000 2.710 39 A HA 0.521 4.841 4.320 0.000 0.000 0.253 39 A C 0.812 178.363 177.584 -0.054 0.000 1.658 39 A CA 0.117 52.127 52.037 -0.046 0.000 0.851 39 A CB 0.538 19.503 19.000 -0.058 0.000 1.658 39 A HN 0.795 nan 8.150 nan 0.000 0.585 40 E N -1.565 118.585 120.200 -0.083 0.000 2.441 40 E HA 0.005 4.355 4.350 0.000 0.000 0.212 40 E C 0.385 176.838 176.600 -0.245 0.000 0.840 40 E CA 0.242 56.584 56.400 -0.098 0.000 1.143 40 E CB 0.038 29.700 29.700 -0.063 0.000 1.153 40 E HN 0.592 nan 8.360 nan 0.000 0.539 41 D N 2.149 122.367 120.400 -0.302 0.000 2.183 41 D HA -0.065 4.575 4.640 0.000 0.000 0.203 41 D C 1.245 177.344 176.300 -0.336 0.000 0.969 41 D CA 0.566 54.261 54.000 -0.508 0.000 0.842 41 D CB -0.300 40.334 40.800 -0.278 0.000 0.957 41 D HN 0.078 nan 8.370 nan 0.000 0.484 42 V N -0.331 119.485 119.914 -0.164 0.000 2.720 42 V HA -0.009 4.111 4.120 0.000 0.000 0.307 42 V C 0.395 176.471 176.094 -0.029 0.000 1.071 42 V CA -0.580 61.674 62.300 -0.077 0.000 1.199 42 V CB 0.082 31.873 31.823 -0.052 0.000 0.900 42 V HN -0.173 nan 8.190 nan 0.000 0.494 43 K N 3.891 124.290 120.400 -0.002 0.000 2.310 43 K HA 0.455 4.775 4.320 0.000 0.000 0.290 43 K C 0.799 177.394 176.600 -0.008 0.000 1.077 43 K CA -0.343 55.959 56.287 0.025 0.000 0.922 43 K CB 0.858 33.361 32.500 0.004 0.000 1.057 43 K HN 0.704 nan 8.250 nan 0.000 0.479 44 I N 1.419 121.996 120.570 0.012 0.000 2.236 44 I HA -0.412 3.758 4.170 0.000 0.000 0.249 44 I C 1.971 178.070 176.117 -0.031 0.000 1.102 44 I CA 1.584 62.885 61.300 0.001 0.000 1.365 44 I CB -1.040 36.976 38.000 0.026 0.000 1.051 44 I HN 0.631 nan 8.210 nan 0.000 0.420 45 S N 1.818 117.471 115.700 -0.079 0.000 2.359 45 S HA -0.256 4.214 4.470 0.000 0.000 0.224 45 S C 1.844 176.360 174.600 -0.140 0.000 1.035 45 S CA 1.398 59.486 58.200 -0.186 0.000 1.018 45 S CB -0.883 61.980 63.200 -0.561 0.000 0.876 45 S HN 0.729 nan 8.310 nan 0.000 0.448 46 E N 1.610 121.743 120.200 -0.112 0.000 2.427 46 E HA 0.184 4.534 4.350 0.000 0.000 0.196 46 E C 0.549 177.121 176.600 -0.047 0.000 1.028 46 E CA -0.126 56.229 56.400 -0.075 0.000 0.864 46 E CB -0.783 28.881 29.700 -0.059 0.000 0.813 46 E HN 0.540 nan 8.360 nan 0.000 0.514 47 L N 2.289 123.488 121.223 -0.040 0.000 2.593 47 L HA -0.038 4.302 4.340 0.000 0.000 0.287 47 L C 0.159 177.015 176.870 -0.024 0.000 1.243 47 L CA 0.200 55.024 54.840 -0.027 0.000 0.890 47 L CB 0.230 42.276 42.059 -0.020 0.000 1.134 47 L HN 0.200 nan 8.230 nan 0.000 0.502 48 S N 2.148 117.836 115.700 -0.019 0.000 2.600 48 S HA 0.005 4.475 4.470 0.000 0.000 0.265 48 S C 0.820 175.412 174.600 -0.013 0.000 1.325 48 S CA -0.739 57.452 58.200 -0.016 0.000 1.002 48 S CB 1.491 64.683 63.200 -0.014 0.000 0.921 48 S HN 0.637 nan 8.310 nan 0.000 0.554 49 E N 2.036 122.229 120.200 -0.010 0.000 2.012 49 E HA -0.157 4.193 4.350 0.000 0.000 0.211 49 E C 2.251 178.847 176.600 -0.007 0.000 1.029 49 E CA 2.055 58.450 56.400 -0.008 0.000 0.867 49 E CB -1.242 28.454 29.700 -0.006 0.000 0.790 49 E HN 0.769 nan 8.360 nan 0.000 0.482 50 G N 0.368 109.164 108.800 -0.007 0.000 2.597 50 G HA2 -0.413 3.547 3.960 0.000 0.000 0.222 50 G HA3 -0.413 3.547 3.960 0.000 0.000 0.222 50 G C 1.494 176.389 174.900 -0.007 0.000 1.135 50 G CA 1.548 46.644 45.100 -0.007 0.000 0.759 50 G HN 0.411 nan 8.290 nan 0.000 0.595 51 Q N -0.374 119.421 119.800 -0.009 0.000 1.985 51 Q HA -0.181 4.159 4.340 0.000 0.000 0.207 51 Q C 2.593 178.588 176.000 -0.008 0.000 0.996 51 Q CA 1.587 57.384 55.803 -0.010 0.000 0.851 51 Q CB -0.400 28.331 28.738 -0.013 0.000 0.921 51 Q HN 0.548 nan 8.270 nan 0.000 0.418 52 I N 1.762 122.328 120.570 -0.008 0.000 2.286 52 I HA -0.234 3.936 4.170 0.000 0.000 0.248 52 I C 1.211 177.325 176.117 -0.005 0.000 1.115 52 I CA 1.584 62.880 61.300 -0.006 0.000 1.392 52 I CB -0.361 37.636 38.000 -0.005 0.000 1.065 52 I HN 0.082 nan 8.210 nan 0.000 0.418 53 D N 0.345 120.742 120.400 -0.005 0.000 2.106 53 D HA -0.227 4.413 4.640 0.000 0.000 0.191 53 D C 2.354 178.653 176.300 -0.003 0.000 0.997 53 D CA 2.420 56.417 54.000 -0.004 0.000 0.834 53 D CB -1.039 39.759 40.800 -0.004 0.000 0.956 53 D HN 0.541 nan 8.370 nan 0.000 0.448 54 T N -0.243 114.309 114.554 -0.003 0.000 2.759 54 T HA -0.143 4.207 4.350 0.000 0.000 0.269 54 T C 2.304 177.003 174.700 -0.001 0.000 1.042 54 T CA 0.956 63.054 62.100 -0.003 0.000 1.140 54 T CB -0.767 68.098 68.868 -0.005 0.000 0.864 54 T HN 0.166 nan 8.240 nan 0.000 0.455 55 L N 0.268 121.489 121.223 -0.002 0.000 2.012 55 L HA -0.108 4.232 4.340 0.000 0.000 0.210 55 L C 3.285 180.157 176.870 0.004 0.000 1.073 55 L CA 1.830 56.670 54.840 -0.000 0.000 0.748 55 L CB -0.765 41.293 42.059 -0.001 0.000 0.891 55 L HN 0.197 nan 8.230 nan 0.000 0.431 56 R N 0.476 120.977 120.500 0.001 0.000 2.115 56 R HA -0.231 4.109 4.340 0.000 0.000 0.239 56 R C 2.014 178.319 176.300 0.008 0.000 1.133 56 R CA 2.473 58.574 56.100 0.002 0.000 0.935 56 R CB -0.398 29.902 30.300 -0.001 0.000 0.853 56 R HN 0.335 nan 8.270 nan 0.000 0.433 57 D N -0.477 119.927 120.400 0.007 0.000 2.116 57 D HA -0.194 4.446 4.640 0.000 0.000 0.193 57 D C 1.831 178.140 176.300 0.015 0.000 0.998 57 D CA 1.494 55.500 54.000 0.009 0.000 0.836 57 D CB -0.032 40.772 40.800 0.006 0.000 0.951 57 D HN 0.187 nan 8.370 nan 0.000 0.449 58 E N -0.088 120.121 120.200 0.014 0.000 2.047 58 E HA -0.092 4.258 4.350 0.000 0.000 0.191 58 E C 1.885 178.507 176.600 0.036 0.000 0.987 58 E CA 0.361 56.772 56.400 0.018 0.000 0.799 58 E CB -0.323 29.380 29.700 0.006 0.000 0.752 58 E HN 0.136 nan 8.360 nan 0.000 0.449 59 V N 0.147 120.085 119.914 0.039 0.000 2.970 59 V HA -0.056 4.064 4.120 0.000 0.000 0.260 59 V C 1.863 178.004 176.094 0.077 0.000 1.100 59 V CA 1.537 63.879 62.300 0.070 0.000 1.122 59 V CB -0.495 31.360 31.823 0.053 0.000 0.721 59 V HN 0.388 nan 8.190 nan 0.000 0.483 60 A N -0.093 122.756 122.820 0.048 0.000 2.125 60 A HA -0.119 4.201 4.320 0.000 0.000 0.219 60 A C 2.173 179.787 177.584 0.050 0.000 1.156 60 A CA 1.452 53.512 52.037 0.037 0.000 0.671 60 A CB -0.312 18.701 19.000 0.023 0.000 0.794 60 A HN 0.540 nan 8.150 nan 0.000 0.459 61 K N -0.748 119.698 120.400 0.077 0.000 1.991 61 K HA 0.054 4.374 4.320 0.000 0.000 0.208 61 K C 0.449 177.136 176.600 0.145 0.000 1.038 61 K CA 0.083 56.426 56.287 0.094 0.000 0.943 61 K CB -0.990 31.568 32.500 0.095 0.000 0.736 61 K HN 0.381 nan 8.250 nan 0.000 0.440 62 F N 3.211 123.163 119.950 0.003 0.000 2.590 62 F HA -0.047 4.480 4.527 -0.000 0.000 0.389 62 F C 0.192 175.996 175.800 0.007 0.000 1.049 62 F CA -0.561 57.443 58.000 0.006 0.000 1.199 62 F CB 0.129 39.133 39.000 0.007 0.000 1.058 62 F HN -0.238 nan 8.300 nan 0.000 0.556 63 V N 7.411 127.105 119.914 -0.366 0.000 2.617 63 V HA 0.223 4.343 4.120 0.000 0.000 0.304 63 V C 0.172 176.080 176.094 -0.309 0.000 1.040 63 V CA 0.306 62.431 62.300 -0.292 0.000 1.149 63 V CB 0.123 31.772 31.823 -0.290 0.000 0.914 63 V HN 0.663 nan 8.190 nan 0.000 0.487 64 V N 1.685 121.527 119.914 -0.119 0.000 3.158 64 V HA 0.785 4.905 4.120 0.000 0.000 0.311 64 V C 0.250 176.348 176.094 0.008 0.000 1.181 64 V CA -0.921 61.352 62.300 -0.044 0.000 1.054 64 V CB 1.580 33.407 31.823 0.007 0.000 1.085 64 V HN 0.739 nan 8.190 nan 0.000 0.446 65 E N 1.015 121.269 120.200 0.090 0.000 3.521 65 E HA -0.377 3.973 4.350 0.000 0.000 0.371 65 E C 1.451 178.139 176.600 0.146 0.000 1.564 65 E CA 1.934 58.471 56.400 0.229 0.000 1.834 65 E CB -1.770 27.998 29.700 0.114 0.000 1.742 65 E HN 1.566 nan 8.360 nan 0.000 0.445 66 G N 2.125 111.001 108.800 0.127 0.000 2.833 66 G HA2 -0.423 3.537 3.960 0.000 0.000 0.226 66 G HA3 -0.423 3.537 3.960 0.000 0.000 0.226 66 G C 1.099 176.012 174.900 0.022 0.000 1.228 66 G CA 2.160 47.298 45.100 0.064 0.000 0.779 66 G HN 0.590 nan 8.290 nan 0.000 0.651 67 D N 0.401 120.802 120.400 0.003 0.000 2.170 67 D HA -0.152 4.488 4.640 0.000 0.000 0.193 67 D C 2.587 178.866 176.300 -0.035 0.000 1.004 67 D CA 1.254 55.241 54.000 -0.023 0.000 0.860 67 D CB -0.209 40.567 40.800 -0.039 0.000 0.931 67 D HN 0.374 nan 8.370 nan 0.000 0.448 68 L N 0.659 121.862 121.223 -0.034 0.000 1.950 68 L HA -0.128 4.212 4.340 0.000 0.000 0.210 68 L C 2.655 179.508 176.870 -0.028 0.000 1.079 68 L CA 0.890 55.703 54.840 -0.045 0.000 0.754 68 L CB -0.469 41.568 42.059 -0.036 0.000 0.889 68 L HN -0.100 nan 8.230 nan 0.000 0.433 69 R N 0.099 120.592 120.500 -0.010 0.000 2.185 69 R HA -0.215 4.125 4.340 0.000 0.000 0.247 69 R C 2.138 178.422 176.300 -0.028 0.000 1.159 69 R CA 1.371 57.456 56.100 -0.025 0.000 0.988 69 R CB -0.855 29.424 30.300 -0.035 0.000 0.871 69 R HN 0.338 nan 8.270 nan 0.000 0.458 70 R N 0.956 121.444 120.500 -0.021 0.000 2.056 70 R HA -0.028 4.312 4.340 0.000 0.000 0.220 70 R C 2.189 178.470 176.300 -0.031 0.000 1.187 70 R CA 1.292 57.378 56.100 -0.024 0.000 0.932 70 R CB -0.589 29.702 30.300 -0.016 0.000 0.821 70 R HN 0.131 nan 8.270 nan 0.000 0.449 71 E N 0.419 120.599 120.200 -0.033 0.000 2.147 71 E HA -0.263 4.087 4.350 0.000 0.000 0.199 71 E C 1.975 178.550 176.600 -0.041 0.000 1.005 71 E CA 1.771 58.148 56.400 -0.037 0.000 0.810 71 E CB -0.212 29.463 29.700 -0.043 0.000 0.736 71 E HN 0.482 nan 8.360 nan 0.000 0.460 72 I N 0.550 121.095 120.570 -0.042 0.000 2.423 72 I HA -0.275 3.895 4.170 0.000 0.000 0.254 72 I C 2.026 178.112 176.117 -0.052 0.000 1.151 72 I CA 1.045 62.319 61.300 -0.043 0.000 1.421 72 I CB 0.043 38.021 38.000 -0.036 0.000 1.079 72 I HN 0.038 nan 8.210 nan 0.000 0.431 73 S N 0.445 116.114 115.700 -0.052 0.000 2.387 73 S HA -0.107 4.363 4.470 0.000 0.000 0.226 73 S C 1.892 176.450 174.600 -0.070 0.000 1.026 73 S CA 1.105 59.267 58.200 -0.063 0.000 0.972 73 S CB -0.102 63.067 63.200 -0.051 0.000 0.814 73 S HN 0.364 nan 8.310 nan 0.000 0.477 74 M N 2.355 121.922 119.600 -0.054 0.000 2.080 74 M HA -0.105 4.375 4.480 0.000 0.000 0.260 74 M C 2.528 178.794 176.300 -0.057 0.000 1.068 74 M CA 1.871 57.141 55.300 -0.049 0.000 1.109 74 M CB -2.225 30.352 32.600 -0.037 0.000 1.342 74 M HN 0.498 nan 8.290 nan 0.000 0.405 75 S N 1.127 116.793 115.700 -0.057 0.000 2.353 75 S HA -0.150 4.320 4.470 0.000 0.000 0.222 75 S C 2.043 176.588 174.600 -0.092 0.000 1.035 75 S CA 1.548 59.714 58.200 -0.057 0.000 1.025 75 S CB -1.152 62.021 63.200 -0.045 0.000 0.902 75 S HN 0.502 nan 8.310 nan 0.000 0.440 76 I N 2.220 122.705 120.570 -0.143 0.000 2.127 76 I HA -0.223 3.947 4.170 0.000 0.000 0.241 76 I C 2.863 178.838 176.117 -0.236 0.000 1.075 76 I CA 1.888 63.017 61.300 -0.285 0.000 1.334 76 I CB -0.542 37.244 38.000 -0.356 0.000 1.040 76 I HN 0.352 nan 8.210 nan 0.000 0.405 77 K N 1.292 121.600 120.400 -0.153 0.000 2.059 77 K HA -0.262 4.058 4.320 0.000 0.000 0.212 77 K C 2.316 178.872 176.600 -0.073 0.000 1.050 77 K CA 1.706 57.933 56.287 -0.100 0.000 0.927 77 K CB -0.092 32.367 32.500 -0.068 0.000 0.714 77 K HN 0.217 nan 8.250 nan 0.000 0.447 78 R N 0.348 120.810 120.500 -0.063 0.000 2.132 78 R HA -0.210 4.130 4.340 0.000 0.000 0.233 78 R C 2.454 178.738 176.300 -0.026 0.000 1.125 78 R CA 2.493 58.571 56.100 -0.037 0.000 0.914 78 R CB -1.011 29.271 30.300 -0.030 0.000 0.845 78 R HN 0.261 nan 8.270 nan 0.000 0.431 79 L N 0.100 121.307 121.223 -0.027 0.000 2.137 79 L HA -0.272 4.068 4.340 0.000 0.000 0.213 79 L C 2.604 179.481 176.870 0.013 0.000 1.085 79 L CA 1.544 56.389 54.840 0.007 0.000 0.760 79 L CB -0.789 41.290 42.059 0.034 0.000 0.893 79 L HN 0.252 nan 8.230 nan 0.000 0.434 80 M N 0.986 120.577 119.600 -0.015 0.000 2.074 80 M HA -0.143 4.337 4.480 0.000 0.000 0.259 80 M C 1.632 177.930 176.300 -0.003 0.000 1.079 80 M CA 1.972 57.270 55.300 -0.004 0.000 1.119 80 M CB -0.907 31.676 32.600 -0.028 0.000 1.297 80 M HN 0.345 nan 8.290 nan 0.000 0.416 81 D N 0.435 120.828 120.400 -0.012 0.000 2.368 81 D HA -0.044 4.596 4.640 0.000 0.000 0.250 81 D C 1.428 177.727 176.300 -0.001 0.000 1.142 81 D CA 0.599 54.594 54.000 -0.008 0.000 0.925 81 D CB -0.436 40.356 40.800 -0.013 0.000 0.896 81 D HN 0.365 nan 8.370 nan 0.000 0.525 82 L N -0.699 120.526 121.223 0.004 0.000 2.347 82 L HA 0.300 4.640 4.340 0.000 0.000 0.196 82 L C 1.538 178.419 176.870 0.018 0.000 1.072 82 L CA 0.837 55.683 54.840 0.010 0.000 0.817 82 L CB 0.208 42.275 42.059 0.014 0.000 1.029 82 L HN 0.361 nan 8.230 nan 0.000 0.478 83 G N -0.273 108.542 108.800 0.024 0.000 2.148 83 G HA2 -0.212 3.748 3.960 0.000 0.000 0.157 83 G HA3 -0.212 3.748 3.960 0.000 0.000 0.157 83 G C 0.073 175.002 174.900 0.049 0.000 1.012 83 G CA -0.069 45.050 45.100 0.031 0.000 0.677 83 G HN 0.441 nan 8.290 nan 0.000 0.506 84 C N -1.669 117.666 119.300 0.058 0.000 2.364 84 C HA 0.774 5.234 4.460 0.000 0.000 0.356 84 C C 1.676 176.739 174.990 0.121 0.000 1.201 84 C CA -0.563 58.510 59.018 0.091 0.000 2.227 84 C CB 0.753 28.543 27.740 0.083 0.000 2.387 84 C HN 0.514 nan 8.230 nan 0.000 0.546 85 Y N 2.006 122.319 120.300 0.022 0.000 2.096 85 Y HA -0.200 4.350 4.550 0.000 0.000 0.278 85 Y C 2.693 178.606 175.900 0.022 0.000 1.192 85 Y CA 2.680 60.789 58.100 0.015 0.000 1.143 85 Y CB -0.356 38.108 38.460 0.005 0.000 0.963 85 Y HN 0.814 nan 8.280 nan 0.000 0.505 86 R N -0.764 119.806 120.500 0.117 0.000 2.148 86 R HA -0.239 4.101 4.340 0.000 0.000 0.230 86 R C 2.606 178.974 176.300 0.113 0.000 1.120 86 R CA 1.653 57.800 56.100 0.078 0.000 0.902 86 R CB -1.437 28.954 30.300 0.151 0.000 0.839 86 R HN 0.513 nan 8.270 nan 0.000 0.431 87 G N 1.405 110.316 108.800 0.184 0.000 2.513 87 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 87 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 87 G C 1.508 176.468 174.900 0.101 0.000 1.160 87 G CA 1.100 46.332 45.100 0.219 0.000 0.767 87 G HN 0.171 nan 8.290 nan 0.000 0.571 88 L N -0.106 121.102 121.223 -0.024 0.000 2.089 88 L HA -0.158 4.182 4.340 0.000 0.000 0.213 88 L C 3.145 179.903 176.870 -0.187 0.000 1.079 88 L CA 1.251 56.028 54.840 -0.105 0.000 0.758 88 L CB -0.433 41.534 42.059 -0.153 0.000 0.891 88 L HN 0.144 nan 8.230 nan 0.000 0.433 89 R N -0.859 119.456 120.500 -0.309 0.000 2.148 89 R HA -0.092 4.248 4.340 0.000 0.000 0.227 89 R C 2.128 178.252 176.300 -0.293 0.000 1.103 89 R CA 0.941 56.816 56.100 -0.375 0.000 0.983 89 R CB -0.533 29.479 30.300 -0.481 0.000 0.874 89 R HN 0.583 nan 8.270 nan 0.000 0.451 90 H N 0.696 119.703 119.070 -0.104 0.000 2.307 90 H HA -0.051 4.505 4.556 0.000 0.000 0.303 90 H C 2.239 177.532 175.328 -0.058 0.000 1.073 90 H CA 1.745 57.753 56.048 -0.067 0.000 1.338 90 H CB 0.009 29.740 29.762 -0.051 0.000 1.389 90 H HN 0.115 nan 8.280 nan 0.000 0.503 91 R N 1.360 121.903 120.500 0.071 0.000 2.120 91 R HA -0.058 4.282 4.340 0.000 0.000 0.234 91 R C 1.818 178.112 176.300 -0.009 0.000 1.123 91 R CA 1.164 57.277 56.100 0.021 0.000 0.975 91 R CB -0.214 30.091 30.300 0.008 0.000 0.866 91 R HN 0.019 nan 8.270 nan 0.000 0.446 92 R N 0.114 120.591 120.500 -0.038 0.000 2.275 92 R HA 0.163 4.503 4.340 0.000 0.000 0.199 92 R C 0.968 177.237 176.300 -0.050 0.000 0.989 92 R CA 0.823 56.893 56.100 -0.050 0.000 1.016 92 R CB -0.211 30.043 30.300 -0.078 0.000 0.918 92 R HN 0.645 nan 8.270 nan 0.000 0.473 93 G N 1.382 110.151 108.800 -0.051 0.000 2.153 93 G HA2 -0.266 3.694 3.960 0.000 0.000 0.252 93 G HA3 -0.266 3.694 3.960 0.000 0.000 0.252 93 G C 0.135 174.992 174.900 -0.071 0.000 0.994 93 G CA 0.289 45.360 45.100 -0.047 0.000 0.698 93 G HN 0.207 nan 8.290 nan 0.000 0.521 94 L N 0.855 122.014 121.223 -0.107 0.000 2.375 94 L HA 0.480 4.820 4.340 0.000 0.000 0.268 94 L C -1.545 175.240 176.870 -0.142 0.000 1.058 94 L CA -2.523 52.253 54.840 -0.107 0.000 0.803 94 L CB 1.092 43.087 42.059 -0.106 0.000 1.212 94 L HN -0.105 nan 8.230 nan 0.000 0.451 95 P HA -0.026 nan 4.420 nan 0.000 0.262 95 P C 0.582 177.812 177.300 -0.116 0.000 1.199 95 P CA 0.082 63.127 63.100 -0.090 0.000 0.763 95 P CB 0.914 32.591 31.700 -0.039 0.000 0.790 96 V N 4.722 124.535 119.914 -0.168 0.000 2.488 96 V HA -0.110 4.010 4.120 0.000 0.000 0.246 96 V C 2.427 178.509 176.094 -0.020 0.000 1.046 96 V CA 1.457 63.658 62.300 -0.166 0.000 1.053 96 V CB -1.131 30.523 31.823 -0.282 0.000 0.679 96 V HN 0.400 nan 8.190 nan 0.000 0.458 97 R N 0.999 121.492 120.500 -0.012 0.000 2.341 97 R HA 0.108 4.448 4.340 0.000 0.000 0.213 97 R C 1.204 177.527 176.300 0.038 0.000 1.082 97 R CA 0.647 56.759 56.100 0.020 0.000 1.017 97 R CB -0.898 29.410 30.300 0.012 0.000 0.860 97 R HN 0.662 nan 8.270 nan 0.000 0.473 98 G N 0.778 109.609 108.800 0.051 0.000 2.689 98 G HA2 -0.255 3.705 3.960 0.000 0.000 0.273 98 G HA3 -0.255 3.705 3.960 0.000 0.000 0.273 98 G C -0.558 174.365 174.900 0.039 0.000 1.062 98 G CA -0.059 45.085 45.100 0.073 0.000 1.279 98 G HN 0.300 nan 8.290 nan 0.000 0.547 99 Q N -0.687 119.130 119.800 0.028 0.000 2.738 99 Q HA 0.761 5.101 4.340 0.000 0.000 0.197 99 Q C 0.884 176.894 176.000 0.017 0.000 1.012 99 Q CA -0.694 55.118 55.803 0.016 0.000 0.968 99 Q CB 0.641 29.382 28.738 0.006 0.000 1.590 99 Q HN 0.714 nan 8.270 nan 0.000 0.490 100 R N -0.250 120.256 120.500 0.010 0.000 2.230 100 R HA 0.292 4.632 4.340 0.000 0.000 0.337 100 R C 0.280 176.584 176.300 0.006 0.000 1.063 100 R CA 0.036 56.142 56.100 0.010 0.000 0.935 100 R CB 0.300 30.604 30.300 0.007 0.000 1.121 100 R HN 0.704 nan 8.270 nan 0.000 0.486 101 T N 0.229 114.789 114.554 0.009 0.000 3.023 101 T HA -0.149 4.201 4.350 0.000 0.000 0.266 101 T C 1.443 176.144 174.700 0.003 0.000 1.093 101 T CA 0.880 62.982 62.100 0.003 0.000 1.129 101 T CB -0.069 68.801 68.868 0.004 0.000 0.899 101 T HN 0.733 nan 8.240 nan 0.000 0.491 102 K N 1.661 122.064 120.400 0.005 0.000 2.281 102 K HA -0.033 4.287 4.320 0.000 0.000 0.203 102 K C 0.068 176.669 176.600 0.002 0.000 1.046 102 K CA 1.127 57.416 56.287 0.004 0.000 0.938 102 K CB -0.507 31.996 32.500 0.005 0.000 0.737 102 K HN 0.548 nan 8.250 nan 0.000 0.458 103 T N -1.170 113.385 114.554 0.001 0.000 2.977 103 T HA 0.281 4.631 4.350 0.000 0.000 0.345 103 T C -1.558 173.142 174.700 -0.001 0.000 1.562 103 T CA -1.150 60.950 62.100 -0.000 0.000 1.090 103 T CB 1.055 69.923 68.868 0.000 0.000 1.383 103 T HN 0.254 nan 8.240 nan 0.000 0.484 104 N N -0.142 118.557 118.700 -0.002 0.000 2.394 104 N HA 0.156 4.896 4.740 0.000 0.000 0.288 104 N C 0.048 175.555 175.510 -0.004 0.000 1.501 104 N CA 0.945 53.994 53.050 -0.003 0.000 0.707 104 N CB -1.095 37.391 38.487 -0.001 0.000 0.936 104 N HN 1.447 nan 8.380 nan 0.000 0.475 105 A N 1.467 124.284 122.820 -0.006 0.000 2.431 105 A HA 0.156 4.476 4.320 0.000 0.000 0.221 105 A C 1.504 179.081 177.584 -0.010 0.000 1.291 105 A CA -0.323 51.708 52.037 -0.010 0.000 1.135 105 A CB 0.316 19.308 19.000 -0.012 0.000 1.095 105 A HN 0.310 nan 8.150 nan 0.000 0.461 106 R N 0.328 120.823 120.500 -0.008 0.000 2.170 106 R HA -0.121 4.219 4.340 0.000 0.000 0.242 106 R C 1.564 177.859 176.300 -0.008 0.000 1.145 106 R CA 2.062 58.157 56.100 -0.008 0.000 0.984 106 R CB -1.029 29.267 30.300 -0.006 0.000 0.869 106 R HN 0.513 nan 8.270 nan 0.000 0.455 107 T N 0.496 115.045 114.554 -0.008 0.000 2.809 107 T HA -0.068 4.282 4.350 0.000 0.000 0.260 107 T C 1.890 176.583 174.700 -0.011 0.000 1.039 107 T CA 1.239 63.334 62.100 -0.008 0.000 1.141 107 T CB -0.069 68.795 68.868 -0.006 0.000 0.869 107 T HN 0.129 nan 8.240 nan 0.000 0.437 108 R N 2.301 122.792 120.500 -0.015 0.000 2.061 108 R HA 0.037 4.377 4.340 0.000 0.000 0.230 108 R C 1.049 177.335 176.300 -0.022 0.000 1.140 108 R CA 1.318 57.404 56.100 -0.023 0.000 0.940 108 R CB -0.164 30.116 30.300 -0.034 0.000 0.839 108 R HN 0.488 nan 8.270 nan 0.000 0.429 109 K N -0.989 119.398 120.400 -0.021 0.000 2.267 109 K HA 0.479 4.799 4.320 0.000 0.000 0.236 109 K C 0.138 176.730 176.600 -0.013 0.000 1.030 109 K CA -0.479 55.797 56.287 -0.019 0.000 0.930 109 K CB 0.701 33.189 32.500 -0.021 0.000 1.182 109 K HN 0.124 nan 8.250 nan 0.000 0.474 110 G N 1.013 109.805 108.800 -0.012 0.000 2.720 110 G HA2 0.113 4.073 3.960 0.000 0.000 0.237 110 G HA3 0.113 4.073 3.960 0.000 0.000 0.237 110 G C -1.662 173.232 174.900 -0.009 0.000 1.239 110 G CA -1.101 43.993 45.100 -0.009 0.000 0.847 110 G HN 0.603 nan 8.290 nan 0.000 0.593 111 P HA 0.007 nan 4.420 nan 0.000 0.231 111 P C -0.060 177.237 177.300 -0.006 0.000 1.257 111 P CA 0.118 63.214 63.100 -0.006 0.000 0.656 111 P CB 0.320 32.017 31.700 -0.006 0.000 0.993 112 R N 1.088 121.585 120.500 -0.005 0.000 2.272 112 R HA 0.296 4.636 4.340 0.000 0.000 0.334 112 R C 0.561 176.858 176.300 -0.005 0.000 1.117 112 R CA 0.247 56.345 56.100 -0.004 0.000 0.966 112 R CB -0.399 29.899 30.300 -0.004 0.000 1.049 112 R HN 0.398 nan 8.270 nan 0.000 0.477 113 K N 0.000 120.397 120.400 -0.005 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 113 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543