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 2qbh_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARIAGINIPD HKHAVIALTS IYGVGKTRSK AILAAAGIAE DVKISELSEG DATA SEQUENCE QIDTLRDEVA KFVVEGDLRR EISMSIKRLM DLGCYRGLRH RRGLPVRGQR DATA SEQUENCE TKTNARTRKG PRKP 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 -0.000 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 0.130 120.626 120.500 -0.007 0.000 2.083 2 R HA 0.012 4.352 4.340 -0.000 0.000 0.237 2 R C 1.345 177.624 176.300 -0.035 0.000 1.137 2 R CA 2.349 58.435 56.100 -0.023 0.000 0.951 2 R CB -0.833 29.455 30.300 -0.020 0.000 0.851 2 R HN 0.922 nan 8.270 nan 0.000 0.434 3 I N -2.501 118.054 120.570 -0.024 0.000 4.853 3 I HA -0.502 3.668 4.170 -0.000 0.000 0.040 3 I C 1.664 177.760 176.117 -0.035 0.000 0.633 3 I CA 2.004 63.289 61.300 -0.024 0.000 0.423 3 I CB -1.467 36.518 38.000 -0.025 0.000 0.450 3 I HN 0.314 nan 8.210 nan 0.000 0.152 4 A N 0.107 122.891 122.820 -0.060 0.000 1.972 4 A HA 0.576 4.896 4.320 -0.000 0.000 0.219 4 A C 1.301 178.831 177.584 -0.090 0.000 1.467 4 A CA 1.259 53.251 52.037 -0.075 0.000 0.631 4 A CB -0.645 18.288 19.000 -0.111 0.000 1.143 4 A HN 1.019 nan 8.150 nan 0.000 0.502 5 G N -1.226 107.484 108.800 -0.150 0.000 3.712 5 G HA2 0.517 4.477 3.960 -0.000 0.000 0.327 5 G HA3 0.517 4.477 3.960 -0.000 0.000 0.327 5 G C 0.286 175.118 174.900 -0.113 0.000 1.566 5 G CA 0.213 45.238 45.100 -0.125 0.000 0.953 5 G HN 0.532 nan 8.290 nan 0.000 0.488 6 I N -0.518 120.016 120.570 -0.060 0.000 4.407 6 I HA -0.357 3.813 4.170 -0.000 0.000 0.066 6 I C 1.161 177.253 176.117 -0.040 0.000 0.591 6 I CA 1.191 62.472 61.300 -0.032 0.000 1.050 6 I CB -1.117 36.880 38.000 -0.005 0.000 0.939 6 I HN 0.546 nan 8.210 nan 0.000 0.169 7 N N 3.559 122.210 118.700 -0.082 0.000 1.916 7 N HA -0.019 4.721 4.740 -0.000 0.000 0.307 7 N C 0.203 175.692 175.510 -0.035 0.000 1.322 7 N CA 0.763 53.769 53.050 -0.074 0.000 0.808 7 N CB 0.003 38.384 38.487 -0.176 0.000 1.056 7 N HN 0.512 nan 8.380 nan 0.000 0.499 8 I N 0.178 120.747 120.570 -0.002 0.000 2.802 8 I HA 0.299 4.469 4.170 -0.000 0.000 0.307 8 I C -2.287 173.855 176.117 0.041 0.000 1.232 8 I CA -2.110 59.202 61.300 0.020 0.000 1.060 8 I CB 0.447 38.465 38.000 0.031 0.000 1.866 8 I HN 0.161 nan 8.210 nan 0.000 0.568 9 P HA 0.170 nan 4.420 nan 0.000 0.264 9 P C -0.886 176.465 177.300 0.086 0.000 1.537 9 P CA 0.573 63.704 63.100 0.051 0.000 1.189 9 P CB 0.487 32.208 31.700 0.035 0.000 1.687 10 D N 1.307 121.802 120.400 0.159 0.000 2.621 10 D HA 0.221 4.861 4.640 -0.000 0.000 0.255 10 D C 0.395 176.933 176.300 0.396 0.000 1.122 10 D CA -0.474 53.678 54.000 0.254 0.000 1.096 10 D CB 0.241 41.237 40.800 0.326 0.000 1.282 10 D HN 0.281 nan 8.370 nan 0.000 0.619 11 H N -1.630 117.452 119.070 0.021 0.000 2.820 11 H HA -0.126 4.430 4.556 -0.000 0.000 0.295 11 H C -0.070 175.270 175.328 0.020 0.000 1.187 11 H CA 1.002 57.062 56.048 0.020 0.000 1.144 11 H CB -1.120 28.648 29.762 0.010 0.000 1.354 11 H HN 0.088 nan 8.280 nan 0.000 0.395 12 K N -0.866 119.610 120.400 0.127 0.000 1.893 12 K HA 0.455 4.775 4.320 -0.000 0.000 0.252 12 K C -0.111 176.602 176.600 0.190 0.000 0.877 12 K CA -0.760 55.580 56.287 0.089 0.000 0.735 12 K CB 1.207 33.743 32.500 0.060 0.000 1.814 12 K HN 0.322 nan 8.250 nan 0.000 0.602 13 H N -0.396 118.687 119.070 0.022 0.000 2.463 13 H HA 0.282 4.838 4.556 -0.000 0.000 0.332 13 H C 0.910 176.244 175.328 0.010 0.000 1.127 13 H CA -0.118 55.937 56.048 0.011 0.000 1.238 13 H CB 2.029 31.797 29.762 0.010 0.000 1.478 13 H HN 0.747 nan 8.280 nan 0.000 0.499 14 A N 3.402 126.275 122.820 0.089 0.000 1.882 14 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 14 A C 2.138 179.751 177.584 0.048 0.000 1.253 14 A CA 2.507 54.568 52.037 0.040 0.000 0.664 14 A CB -1.060 17.938 19.000 -0.003 0.000 0.838 14 A HN 0.499 nan 8.150 nan 0.000 0.460 15 V N 0.197 120.141 119.914 0.050 0.000 2.259 15 V HA -0.313 3.807 4.120 -0.000 0.000 0.229 15 V C 2.327 178.454 176.094 0.055 0.000 1.012 15 V CA 1.957 64.283 62.300 0.043 0.000 0.995 15 V CB -1.145 30.703 31.823 0.042 0.000 0.645 15 V HN 0.706 nan 8.190 nan 0.000 0.468 16 I N 0.299 120.910 120.570 0.069 0.000 2.178 16 I HA -0.431 3.739 4.170 -0.000 0.000 0.243 16 I C 2.382 178.529 176.117 0.051 0.000 1.019 16 I CA 2.538 63.871 61.300 0.056 0.000 1.294 16 I CB -0.477 37.553 38.000 0.051 0.000 0.996 16 I HN 0.439 nan 8.210 nan 0.000 0.415 17 A N 0.634 123.491 122.820 0.062 0.000 1.865 17 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 17 A C 2.353 179.963 177.584 0.043 0.000 1.191 17 A CA 1.998 54.068 52.037 0.055 0.000 0.623 17 A CB -1.143 17.897 19.000 0.067 0.000 0.826 17 A HN 0.634 nan 8.150 nan 0.000 0.444 18 L N 0.316 121.562 121.223 0.039 0.000 2.129 18 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 18 L C 2.857 179.745 176.870 0.031 0.000 1.087 18 L CA 2.167 57.023 54.840 0.027 0.000 0.757 18 L CB -0.501 41.570 42.059 0.021 0.000 0.896 18 L HN 0.688 nan 8.230 nan 0.000 0.434 19 T N -4.352 110.226 114.554 0.040 0.000 2.996 19 T HA -0.162 4.188 4.350 -0.000 0.000 0.271 19 T C 1.744 176.482 174.700 0.064 0.000 1.126 19 T CA 1.409 63.540 62.100 0.051 0.000 1.103 19 T CB -0.460 68.437 68.868 0.048 0.000 0.870 19 T HN 0.346 nan 8.240 nan 0.000 0.528 20 S N 0.663 116.395 115.700 0.053 0.000 2.500 20 S HA 0.179 4.649 4.470 -0.000 0.000 0.239 20 S C 0.770 175.404 174.600 0.057 0.000 0.989 20 S CA 0.203 58.442 58.200 0.065 0.000 0.951 20 S CB -0.631 62.594 63.200 0.042 0.000 0.759 20 S HN 0.613 nan 8.310 nan 0.000 0.523 21 I N 1.770 122.354 120.570 0.022 0.000 2.533 21 I HA -0.001 4.169 4.170 -0.000 0.000 0.284 21 I C 1.006 177.190 176.117 0.112 0.000 1.109 21 I CA -0.114 61.163 61.300 -0.039 0.000 1.412 21 I CB 0.536 38.529 38.000 -0.013 0.000 1.396 21 I HN 0.286 nan 8.210 nan 0.000 0.543 22 Y N 4.458 124.779 120.300 0.036 0.000 2.516 22 Y HA -0.202 4.348 4.550 -0.000 0.000 0.284 22 Y C 2.034 177.958 175.900 0.039 0.000 1.166 22 Y CA 0.110 58.227 58.100 0.029 0.000 1.350 22 Y CB -0.117 38.351 38.460 0.013 0.000 0.967 22 Y HN 0.790 nan 8.280 nan 0.000 0.568 23 G N -0.185 108.732 108.800 0.196 0.000 3.528 23 G HA2 0.310 4.270 3.960 -0.000 0.000 0.266 23 G HA3 0.310 4.270 3.960 -0.000 0.000 0.266 23 G C -0.453 174.619 174.900 0.287 0.000 1.004 23 G CA 0.255 45.465 45.100 0.183 0.000 0.853 23 G HN 0.094 nan 8.290 nan 0.000 0.501 24 V N -1.649 118.388 119.914 0.204 0.000 2.588 24 V HA 0.972 5.092 4.120 -0.000 0.000 0.304 24 V C 0.151 176.306 176.094 0.103 0.000 1.042 24 V CA -0.298 62.099 62.300 0.161 0.000 0.877 24 V CB 1.389 33.276 31.823 0.107 0.000 0.996 24 V HN 0.216 nan 8.190 nan 0.000 0.425 25 G N 2.534 111.377 108.800 0.072 0.000 2.932 25 G HA2 0.458 4.418 3.960 -0.000 0.000 0.283 25 G HA3 0.458 4.418 3.960 -0.000 0.000 0.283 25 G C 0.258 175.173 174.900 0.025 0.000 1.336 25 G CA -0.789 44.342 45.100 0.052 0.000 1.056 25 G HN 0.647 nan 8.290 nan 0.000 0.522 26 K N -0.616 119.799 120.400 0.024 0.000 2.163 26 K HA -0.161 4.159 4.320 -0.000 0.000 0.210 26 K C 2.529 179.129 176.600 -0.000 0.000 1.048 26 K CA 2.235 58.531 56.287 0.015 0.000 0.928 26 K CB -0.703 31.806 32.500 0.016 0.000 0.716 26 K HN 0.533 nan 8.250 nan 0.000 0.459 27 T N 0.401 114.949 114.554 -0.010 0.000 2.706 27 T HA -0.052 4.298 4.350 -0.000 0.000 0.255 27 T C 1.955 176.619 174.700 -0.061 0.000 1.048 27 T CA 0.519 62.599 62.100 -0.032 0.000 1.153 27 T CB -0.130 68.716 68.868 -0.037 0.000 0.865 27 T HN 0.128 nan 8.240 nan 0.000 0.414 28 R N 1.012 121.459 120.500 -0.090 0.000 2.127 28 R HA -0.053 4.287 4.340 -0.000 0.000 0.238 28 R C 2.774 179.023 176.300 -0.084 0.000 1.134 28 R CA 1.322 57.332 56.100 -0.151 0.000 0.975 28 R CB -0.804 29.364 30.300 -0.219 0.000 0.865 28 R HN 0.367 nan 8.270 nan 0.000 0.447 29 S N 0.367 116.046 115.700 -0.035 0.000 2.345 29 S HA -0.127 4.343 4.470 -0.000 0.000 0.220 29 S C 1.893 176.484 174.600 -0.015 0.000 1.031 29 S CA 1.403 59.596 58.200 -0.012 0.000 0.996 29 S CB -0.053 63.154 63.200 0.011 0.000 0.882 29 S HN 0.332 nan 8.310 nan 0.000 0.445 30 K N 0.176 120.567 120.400 -0.016 0.000 2.288 30 K HA 0.095 4.415 4.320 -0.000 0.000 0.201 30 K C 1.903 178.487 176.600 -0.027 0.000 1.048 30 K CA 0.908 57.186 56.287 -0.015 0.000 0.956 30 K CB -0.288 32.206 32.500 -0.009 0.000 0.746 30 K HN 0.400 nan 8.250 nan 0.000 0.461 31 A N 1.251 124.046 122.820 -0.042 0.000 1.903 31 A HA -0.024 4.296 4.320 -0.000 0.000 0.213 31 A C 1.978 179.532 177.584 -0.050 0.000 1.185 31 A CA 0.594 52.600 52.037 -0.051 0.000 0.628 31 A CB -0.377 18.578 19.000 -0.075 0.000 0.830 31 A HN 0.421 nan 8.150 nan 0.000 0.446 32 I N -0.096 120.442 120.570 -0.053 0.000 2.361 32 I HA -0.195 3.975 4.170 -0.000 0.000 0.251 32 I C 1.659 177.760 176.117 -0.027 0.000 1.133 32 I CA 1.122 62.397 61.300 -0.042 0.000 1.413 32 I CB -0.034 37.945 38.000 -0.035 0.000 1.073 32 I HN 0.292 nan 8.210 nan 0.000 0.424 33 L N 0.625 121.834 121.223 -0.023 0.000 2.549 33 L HA -0.113 4.227 4.340 -0.000 0.000 0.230 33 L C 2.464 179.322 176.870 -0.021 0.000 1.162 33 L CA 0.693 55.521 54.840 -0.019 0.000 0.834 33 L CB -0.704 41.344 42.059 -0.018 0.000 0.947 33 L HN 0.330 nan 8.230 nan 0.000 0.452 34 A N -0.248 122.558 122.820 -0.023 0.000 1.911 34 A HA 0.167 4.487 4.320 -0.000 0.000 0.212 34 A C 2.463 180.036 177.584 -0.019 0.000 1.189 34 A CA 0.987 53.011 52.037 -0.022 0.000 0.639 34 A CB -0.280 18.705 19.000 -0.024 0.000 0.839 34 A HN 0.303 nan 8.150 nan 0.000 0.449 35 A N -0.388 122.420 122.820 -0.020 0.000 2.016 35 A HA 0.413 4.733 4.320 -0.000 0.000 0.217 35 A C 2.183 179.760 177.584 -0.012 0.000 1.162 35 A CA 1.409 53.437 52.037 -0.016 0.000 0.662 35 A CB -0.536 18.454 19.000 -0.017 0.000 0.812 35 A HN 0.923 nan 8.150 nan 0.000 0.450 36 A N -1.301 121.511 122.820 -0.013 0.000 2.218 36 A HA 0.426 4.746 4.320 -0.000 0.000 0.209 36 A C 1.577 179.154 177.584 -0.011 0.000 1.168 36 A CA 0.995 53.026 52.037 -0.010 0.000 0.804 36 A CB -0.880 18.114 19.000 -0.009 0.000 0.834 36 A HN 1.836 nan 8.150 nan 0.000 0.482 37 G N -0.091 108.701 108.800 -0.014 0.000 2.324 37 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.292 37 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.292 37 G C -0.297 174.593 174.900 -0.017 0.000 1.079 37 G CA 0.421 45.512 45.100 -0.015 0.000 1.026 37 G HN 0.364 nan 8.290 nan 0.000 0.506 38 I N -0.622 119.937 120.570 -0.019 0.000 2.828 38 I HA 0.792 4.962 4.170 -0.000 0.000 0.302 38 I C 0.760 176.860 176.117 -0.027 0.000 1.101 38 I CA -0.748 60.539 61.300 -0.022 0.000 1.031 38 I CB 1.388 39.377 38.000 -0.018 0.000 1.231 38 I HN 0.344 nan 8.210 nan 0.000 0.427 39 A N 4.202 127.001 122.820 -0.035 0.000 2.710 39 A HA 0.526 4.846 4.320 -0.000 0.000 0.253 39 A C 0.804 178.355 177.584 -0.055 0.000 1.658 39 A CA 0.094 52.103 52.037 -0.047 0.000 0.851 39 A CB 0.554 19.520 19.000 -0.058 0.000 1.658 39 A HN 0.794 nan 8.150 nan 0.000 0.585 40 E N -1.535 118.615 120.200 -0.084 0.000 2.441 40 E HA 0.004 4.354 4.350 -0.000 0.000 0.212 40 E C 0.399 176.851 176.600 -0.247 0.000 0.840 40 E CA 0.240 56.581 56.400 -0.098 0.000 1.143 40 E CB 0.035 29.697 29.700 -0.063 0.000 1.153 40 E HN 0.592 nan 8.360 nan 0.000 0.539 41 D N 2.154 122.370 120.400 -0.306 0.000 2.183 41 D HA -0.068 4.572 4.640 -0.000 0.000 0.203 41 D C 1.254 177.347 176.300 -0.345 0.000 0.969 41 D CA 0.587 54.275 54.000 -0.520 0.000 0.842 41 D CB -0.323 40.308 40.800 -0.282 0.000 0.957 41 D HN 0.078 nan 8.370 nan 0.000 0.484 42 V N -0.301 119.513 119.914 -0.166 0.000 2.720 42 V HA -0.024 4.096 4.120 -0.000 0.000 0.307 42 V C 0.387 176.463 176.094 -0.030 0.000 1.071 42 V CA -0.547 61.706 62.300 -0.078 0.000 1.199 42 V CB 0.056 31.847 31.823 -0.053 0.000 0.900 42 V HN -0.166 nan 8.190 nan 0.000 0.494 43 K N 3.953 124.352 120.400 -0.001 0.000 2.284 43 K HA 0.455 4.775 4.320 -0.000 0.000 0.287 43 K C 0.799 177.395 176.600 -0.007 0.000 1.081 43 K CA -0.346 55.957 56.287 0.026 0.000 0.910 43 K CB 0.854 33.357 32.500 0.006 0.000 1.088 43 K HN 0.705 nan 8.250 nan 0.000 0.478 44 I N 1.425 122.003 120.570 0.013 0.000 2.185 44 I HA -0.417 3.753 4.170 -0.000 0.000 0.246 44 I C 1.978 178.077 176.117 -0.030 0.000 1.088 44 I CA 1.612 62.913 61.300 0.002 0.000 1.347 44 I CB -1.085 36.931 38.000 0.027 0.000 1.041 44 I HN 0.634 nan 8.210 nan 0.000 0.415 45 S N 1.798 117.451 115.700 -0.077 0.000 2.370 45 S HA -0.260 4.210 4.470 -0.000 0.000 0.226 45 S C 1.842 176.358 174.600 -0.140 0.000 1.033 45 S CA 1.415 59.505 58.200 -0.184 0.000 1.011 45 S CB -0.892 61.973 63.200 -0.559 0.000 0.852 45 S HN 0.734 nan 8.310 nan 0.000 0.457 46 E N 1.611 121.745 120.200 -0.111 0.000 2.427 46 E HA 0.184 4.534 4.350 -0.000 0.000 0.196 46 E C 0.549 177.120 176.600 -0.047 0.000 1.028 46 E CA -0.128 56.227 56.400 -0.074 0.000 0.864 46 E CB -0.783 28.882 29.700 -0.059 0.000 0.813 46 E HN 0.544 nan 8.360 nan 0.000 0.514 47 L N 2.293 123.492 121.223 -0.040 0.000 2.593 47 L HA -0.039 4.301 4.340 -0.000 0.000 0.287 47 L C 0.183 177.039 176.870 -0.023 0.000 1.243 47 L CA 0.195 55.018 54.840 -0.027 0.000 0.890 47 L CB 0.217 42.264 42.059 -0.020 0.000 1.134 47 L HN 0.200 nan 8.230 nan 0.000 0.502 48 S N 2.102 117.790 115.700 -0.019 0.000 2.608 48 S HA 0.005 4.475 4.470 -0.000 0.000 0.261 48 S C 0.827 175.419 174.600 -0.013 0.000 1.314 48 S CA -0.740 57.451 58.200 -0.016 0.000 0.992 48 S CB 1.459 64.651 63.200 -0.014 0.000 0.935 48 S HN 0.636 nan 8.310 nan 0.000 0.564 49 E N 1.963 122.157 120.200 -0.010 0.000 2.012 49 E HA -0.149 4.201 4.350 -0.000 0.000 0.211 49 E C 2.257 178.852 176.600 -0.007 0.000 1.029 49 E CA 2.036 58.431 56.400 -0.008 0.000 0.867 49 E CB -1.248 28.448 29.700 -0.006 0.000 0.790 49 E HN 0.765 nan 8.360 nan 0.000 0.482 50 G N 0.403 109.199 108.800 -0.007 0.000 2.597 50 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.222 50 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.222 50 G C 1.495 176.391 174.900 -0.007 0.000 1.135 50 G CA 1.520 46.616 45.100 -0.007 0.000 0.759 50 G HN 0.404 nan 8.290 nan 0.000 0.595 51 Q N -0.384 119.411 119.800 -0.009 0.000 1.985 51 Q HA -0.176 4.164 4.340 -0.000 0.000 0.207 51 Q C 2.590 178.585 176.000 -0.008 0.000 0.996 51 Q CA 1.571 57.368 55.803 -0.010 0.000 0.851 51 Q CB -0.395 28.335 28.738 -0.013 0.000 0.921 51 Q HN 0.547 nan 8.270 nan 0.000 0.418 52 I N 1.760 122.325 120.570 -0.008 0.000 2.361 52 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 52 I C 1.205 177.319 176.117 -0.005 0.000 1.133 52 I CA 1.561 62.857 61.300 -0.006 0.000 1.413 52 I CB -0.360 37.637 38.000 -0.005 0.000 1.073 52 I HN 0.083 nan 8.210 nan 0.000 0.424 53 D N 0.352 120.749 120.400 -0.005 0.000 2.092 53 D HA -0.227 4.413 4.640 -0.000 0.000 0.193 53 D C 2.350 178.649 176.300 -0.003 0.000 0.994 53 D CA 2.452 56.449 54.000 -0.004 0.000 0.828 53 D CB -1.076 39.722 40.800 -0.004 0.000 0.963 53 D HN 0.535 nan 8.370 nan 0.000 0.450 54 T N -0.164 114.388 114.554 -0.003 0.000 2.737 54 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 54 T C 2.303 177.003 174.700 -0.001 0.000 1.040 54 T CA 1.001 63.099 62.100 -0.003 0.000 1.142 54 T CB -0.780 68.085 68.868 -0.005 0.000 0.861 54 T HN 0.166 nan 8.240 nan 0.000 0.456 55 L N 0.256 121.477 121.223 -0.002 0.000 1.989 55 L HA -0.109 4.231 4.340 -0.000 0.000 0.211 55 L C 3.288 180.161 176.870 0.004 0.000 1.071 55 L CA 1.851 56.691 54.840 -0.000 0.000 0.749 55 L CB -0.760 41.299 42.059 -0.001 0.000 0.890 55 L HN 0.200 nan 8.230 nan 0.000 0.431 56 R N 0.466 120.967 120.500 0.001 0.000 2.115 56 R HA -0.231 4.109 4.340 -0.000 0.000 0.239 56 R C 2.015 178.320 176.300 0.008 0.000 1.133 56 R CA 2.469 58.570 56.100 0.002 0.000 0.935 56 R CB -0.398 29.901 30.300 -0.001 0.000 0.853 56 R HN 0.332 nan 8.270 nan 0.000 0.433 57 D N -0.477 119.927 120.400 0.006 0.000 2.116 57 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 57 D C 1.829 178.138 176.300 0.015 0.000 0.998 57 D CA 1.520 55.525 54.000 0.009 0.000 0.836 57 D CB -0.034 40.769 40.800 0.006 0.000 0.951 57 D HN 0.190 nan 8.370 nan 0.000 0.449 58 E N -0.096 120.112 120.200 0.014 0.000 2.047 58 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 58 E C 1.882 178.503 176.600 0.036 0.000 0.987 58 E CA 0.367 56.777 56.400 0.018 0.000 0.799 58 E CB -0.323 29.381 29.700 0.006 0.000 0.752 58 E HN 0.135 nan 8.360 nan 0.000 0.449 59 V N 0.155 120.093 119.914 0.039 0.000 3.141 59 V HA -0.057 4.063 4.120 -0.000 0.000 0.265 59 V C 1.857 177.998 176.094 0.077 0.000 1.126 59 V CA 1.527 63.869 62.300 0.070 0.000 1.141 59 V CB -0.501 31.354 31.823 0.053 0.000 0.743 59 V HN 0.392 nan 8.190 nan 0.000 0.492 60 A N -0.073 122.776 122.820 0.048 0.000 2.125 60 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 60 A C 2.177 179.791 177.584 0.050 0.000 1.156 60 A CA 1.443 53.502 52.037 0.037 0.000 0.671 60 A CB -0.308 18.705 19.000 0.022 0.000 0.794 60 A HN 0.541 nan 8.150 nan 0.000 0.459 61 K N -0.720 119.726 120.400 0.076 0.000 1.991 61 K HA 0.046 4.366 4.320 -0.000 0.000 0.208 61 K C 0.470 177.156 176.600 0.143 0.000 1.038 61 K CA 0.085 56.428 56.287 0.093 0.000 0.943 61 K CB -1.017 31.540 32.500 0.096 0.000 0.736 61 K HN 0.379 nan 8.250 nan 0.000 0.440 62 F N 3.174 123.126 119.950 0.002 0.000 2.602 62 F HA -0.052 4.475 4.527 -0.000 0.000 0.385 62 F C 0.204 176.009 175.800 0.007 0.000 1.063 62 F CA -0.524 57.480 58.000 0.006 0.000 1.233 62 F CB 0.148 39.152 39.000 0.007 0.000 1.067 62 F HN -0.235 nan 8.300 nan 0.000 0.564 63 V N 7.359 127.045 119.914 -0.379 0.000 2.599 63 V HA 0.241 4.361 4.120 -0.000 0.000 0.300 63 V C 0.152 176.060 176.094 -0.310 0.000 1.034 63 V CA 0.296 62.417 62.300 -0.298 0.000 1.115 63 V CB 0.200 31.846 31.823 -0.296 0.000 0.934 63 V HN 0.669 nan 8.190 nan 0.000 0.485 64 V N 1.621 121.463 119.914 -0.119 0.000 3.167 64 V HA 0.786 4.906 4.120 -0.000 0.000 0.310 64 V C 0.216 176.315 176.094 0.008 0.000 1.207 64 V CA -0.917 61.358 62.300 -0.042 0.000 1.059 64 V CB 1.597 33.425 31.823 0.008 0.000 1.079 64 V HN 0.739 nan 8.190 nan 0.000 0.446 65 E N 1.036 121.290 120.200 0.090 0.000 3.521 65 E HA -0.375 3.975 4.350 -0.000 0.000 0.371 65 E C 1.451 178.139 176.600 0.148 0.000 1.564 65 E CA 1.941 58.478 56.400 0.227 0.000 1.834 65 E CB -1.771 27.990 29.700 0.101 0.000 1.742 65 E HN 1.576 nan 8.360 nan 0.000 0.445 66 G N 2.118 110.996 108.800 0.128 0.000 2.833 66 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.226 66 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.226 66 G C 1.100 176.014 174.900 0.024 0.000 1.228 66 G CA 2.155 47.294 45.100 0.065 0.000 0.779 66 G HN 0.587 nan 8.290 nan 0.000 0.651 67 D N 0.407 120.809 120.400 0.003 0.000 2.170 67 D HA -0.151 4.489 4.640 -0.000 0.000 0.193 67 D C 2.592 178.871 176.300 -0.034 0.000 1.004 67 D CA 1.242 55.229 54.000 -0.022 0.000 0.860 67 D CB -0.213 40.564 40.800 -0.039 0.000 0.931 67 D HN 0.373 nan 8.370 nan 0.000 0.448 68 L N 0.673 121.876 121.223 -0.033 0.000 1.950 68 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 68 L C 2.662 179.516 176.870 -0.026 0.000 1.079 68 L CA 0.908 55.722 54.840 -0.044 0.000 0.754 68 L CB -0.468 41.570 42.059 -0.035 0.000 0.889 68 L HN -0.097 nan 8.230 nan 0.000 0.433 69 R N 0.090 120.585 120.500 -0.008 0.000 2.185 69 R HA -0.215 4.125 4.340 -0.000 0.000 0.247 69 R C 2.144 178.428 176.300 -0.026 0.000 1.159 69 R CA 1.371 57.457 56.100 -0.023 0.000 0.988 69 R CB -0.840 29.441 30.300 -0.031 0.000 0.871 69 R HN 0.335 nan 8.270 nan 0.000 0.458 70 R N 0.980 121.468 120.500 -0.020 0.000 2.056 70 R HA -0.029 4.311 4.340 -0.000 0.000 0.220 70 R C 2.191 178.473 176.300 -0.031 0.000 1.187 70 R CA 1.296 57.383 56.100 -0.023 0.000 0.932 70 R CB -0.590 29.700 30.300 -0.016 0.000 0.821 70 R HN 0.125 nan 8.270 nan 0.000 0.449 71 E N 0.417 120.598 120.200 -0.033 0.000 2.147 71 E HA -0.258 4.092 4.350 -0.000 0.000 0.199 71 E C 1.966 178.542 176.600 -0.041 0.000 1.005 71 E CA 1.720 58.097 56.400 -0.037 0.000 0.810 71 E CB -0.200 29.474 29.700 -0.042 0.000 0.736 71 E HN 0.482 nan 8.360 nan 0.000 0.460 72 I N 0.520 121.065 120.570 -0.042 0.000 2.423 72 I HA -0.263 3.907 4.170 -0.000 0.000 0.254 72 I C 1.993 178.079 176.117 -0.051 0.000 1.151 72 I CA 0.994 62.269 61.300 -0.042 0.000 1.421 72 I CB 0.053 38.032 38.000 -0.035 0.000 1.079 72 I HN 0.029 nan 8.210 nan 0.000 0.431 73 S N 0.421 116.091 115.700 -0.051 0.000 2.387 73 S HA -0.093 4.377 4.470 -0.000 0.000 0.226 73 S C 1.887 176.446 174.600 -0.069 0.000 1.026 73 S CA 1.026 59.188 58.200 -0.063 0.000 0.972 73 S CB -0.083 63.087 63.200 -0.050 0.000 0.814 73 S HN 0.358 nan 8.310 nan 0.000 0.477 74 M N 2.363 121.931 119.600 -0.054 0.000 2.080 74 M HA -0.099 4.381 4.480 -0.000 0.000 0.260 74 M C 2.521 178.787 176.300 -0.057 0.000 1.068 74 M CA 1.840 57.111 55.300 -0.049 0.000 1.109 74 M CB -2.217 30.361 32.600 -0.037 0.000 1.342 74 M HN 0.491 nan 8.290 nan 0.000 0.405 75 S N 1.104 116.770 115.700 -0.057 0.000 2.353 75 S HA -0.147 4.323 4.470 -0.000 0.000 0.222 75 S C 2.046 176.590 174.600 -0.092 0.000 1.035 75 S CA 1.531 59.697 58.200 -0.057 0.000 1.025 75 S CB -1.159 62.014 63.200 -0.044 0.000 0.902 75 S HN 0.501 nan 8.310 nan 0.000 0.440 76 I N 2.226 122.710 120.570 -0.143 0.000 2.127 76 I HA -0.220 3.950 4.170 -0.000 0.000 0.241 76 I C 2.858 178.831 176.117 -0.239 0.000 1.075 76 I CA 1.871 62.999 61.300 -0.286 0.000 1.334 76 I CB -0.532 37.255 38.000 -0.355 0.000 1.040 76 I HN 0.345 nan 8.210 nan 0.000 0.405 77 K N 1.297 121.605 120.400 -0.154 0.000 2.059 77 K HA -0.259 4.061 4.320 -0.000 0.000 0.212 77 K C 2.317 178.873 176.600 -0.074 0.000 1.050 77 K CA 1.680 57.907 56.287 -0.101 0.000 0.927 77 K CB -0.087 32.372 32.500 -0.068 0.000 0.714 77 K HN 0.218 nan 8.250 nan 0.000 0.447 78 R N 0.357 120.819 120.500 -0.063 0.000 2.132 78 R HA -0.208 4.132 4.340 -0.000 0.000 0.233 78 R C 2.455 178.739 176.300 -0.026 0.000 1.125 78 R CA 2.475 58.553 56.100 -0.037 0.000 0.914 78 R CB -0.986 29.296 30.300 -0.030 0.000 0.845 78 R HN 0.257 nan 8.270 nan 0.000 0.431 79 L N 0.101 121.308 121.223 -0.027 0.000 2.137 79 L HA -0.270 4.070 4.340 -0.000 0.000 0.213 79 L C 2.607 179.484 176.870 0.013 0.000 1.085 79 L CA 1.536 56.380 54.840 0.007 0.000 0.760 79 L CB -0.778 41.302 42.059 0.034 0.000 0.893 79 L HN 0.251 nan 8.230 nan 0.000 0.434 80 M N 0.983 120.574 119.600 -0.016 0.000 2.074 80 M HA -0.146 4.334 4.480 -0.000 0.000 0.259 80 M C 1.619 177.917 176.300 -0.003 0.000 1.079 80 M CA 1.980 57.277 55.300 -0.005 0.000 1.119 80 M CB -0.902 31.680 32.600 -0.029 0.000 1.297 80 M HN 0.348 nan 8.290 nan 0.000 0.416 81 D N 0.415 120.807 120.400 -0.013 0.000 2.368 81 D HA -0.042 4.598 4.640 -0.000 0.000 0.250 81 D C 1.407 177.706 176.300 -0.002 0.000 1.142 81 D CA 0.597 54.593 54.000 -0.008 0.000 0.925 81 D CB -0.428 40.364 40.800 -0.013 0.000 0.896 81 D HN 0.366 nan 8.370 nan 0.000 0.525 82 L N -0.745 120.480 121.223 0.004 0.000 2.435 82 L HA 0.305 4.645 4.340 -0.000 0.000 0.195 82 L C 1.558 178.438 176.870 0.018 0.000 1.072 82 L CA 0.820 55.666 54.840 0.010 0.000 0.833 82 L CB 0.226 42.294 42.059 0.014 0.000 1.081 82 L HN 0.361 nan 8.230 nan 0.000 0.485 83 G N -0.281 108.533 108.800 0.024 0.000 2.148 83 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.157 83 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.157 83 G C 0.102 175.031 174.900 0.049 0.000 1.012 83 G CA -0.062 45.056 45.100 0.031 0.000 0.677 83 G HN 0.439 nan 8.290 nan 0.000 0.506 84 C N -1.589 117.746 119.300 0.058 0.000 2.398 84 C HA 0.768 5.228 4.460 -0.000 0.000 0.364 84 C C 1.684 176.746 174.990 0.121 0.000 1.219 84 C CA -0.524 58.549 59.018 0.091 0.000 2.312 84 C CB 0.693 28.483 27.740 0.084 0.000 2.428 84 C HN 0.510 nan 8.230 nan 0.000 0.564 85 Y N 1.966 122.279 120.300 0.022 0.000 2.139 85 Y HA -0.189 4.361 4.550 -0.000 0.000 0.282 85 Y C 2.691 178.604 175.900 0.022 0.000 1.179 85 Y CA 2.638 60.747 58.100 0.015 0.000 1.161 85 Y CB -0.349 38.114 38.460 0.005 0.000 0.970 85 Y HN 0.810 nan 8.280 nan 0.000 0.511 86 R N -0.764 119.807 120.500 0.118 0.000 2.148 86 R HA -0.232 4.108 4.340 -0.000 0.000 0.230 86 R C 2.613 178.982 176.300 0.115 0.000 1.120 86 R CA 1.635 57.783 56.100 0.080 0.000 0.902 86 R CB -1.423 28.968 30.300 0.152 0.000 0.839 86 R HN 0.507 nan 8.270 nan 0.000 0.431 87 G N 1.410 110.322 108.800 0.187 0.000 2.513 87 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 87 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 87 G C 1.506 176.469 174.900 0.104 0.000 1.160 87 G CA 1.076 46.311 45.100 0.225 0.000 0.767 87 G HN 0.168 nan 8.290 nan 0.000 0.571 88 L N -0.107 121.101 121.223 -0.025 0.000 2.089 88 L HA -0.155 4.185 4.340 -0.000 0.000 0.213 88 L C 3.138 179.895 176.870 -0.189 0.000 1.079 88 L CA 1.230 56.005 54.840 -0.108 0.000 0.758 88 L CB -0.426 41.538 42.059 -0.159 0.000 0.891 88 L HN 0.142 nan 8.230 nan 0.000 0.433 89 R N -0.872 119.443 120.500 -0.309 0.000 2.148 89 R HA -0.088 4.252 4.340 -0.000 0.000 0.227 89 R C 2.124 178.247 176.300 -0.294 0.000 1.103 89 R CA 0.922 56.797 56.100 -0.374 0.000 0.983 89 R CB -0.513 29.501 30.300 -0.477 0.000 0.874 89 R HN 0.583 nan 8.270 nan 0.000 0.451 90 H N 0.688 119.697 119.070 -0.103 0.000 2.317 90 H HA -0.049 4.507 4.556 -0.000 0.000 0.304 90 H C 2.236 177.529 175.328 -0.058 0.000 1.067 90 H CA 1.735 57.743 56.048 -0.066 0.000 1.352 90 H CB 0.012 29.743 29.762 -0.051 0.000 1.398 90 H HN 0.114 nan 8.280 nan 0.000 0.510 91 R N 1.350 121.893 120.500 0.071 0.000 2.120 91 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 91 R C 1.822 178.116 176.300 -0.009 0.000 1.123 91 R CA 1.161 57.273 56.100 0.021 0.000 0.975 91 R CB -0.212 30.092 30.300 0.008 0.000 0.866 91 R HN 0.015 nan 8.270 nan 0.000 0.446 92 R N 0.117 120.594 120.500 -0.038 0.000 2.275 92 R HA 0.160 4.500 4.340 -0.000 0.000 0.199 92 R C 0.976 177.246 176.300 -0.050 0.000 0.989 92 R CA 0.828 56.898 56.100 -0.051 0.000 1.016 92 R CB -0.223 30.030 30.300 -0.078 0.000 0.918 92 R HN 0.649 nan 8.270 nan 0.000 0.473 93 G N 1.344 110.113 108.800 -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 0.143 175.000 174.900 -0.070 0.000 0.994 93 G CA 0.291 45.363 45.100 -0.047 0.000 0.698 93 G HN 0.209 nan 8.290 nan 0.000 0.521 94 L N 0.913 122.072 121.223 -0.106 0.000 2.375 94 L HA 0.472 4.812 4.340 -0.000 0.000 0.268 94 L C -1.535 175.251 176.870 -0.140 0.000 1.058 94 L CA -2.497 52.279 54.840 -0.105 0.000 0.803 94 L CB 1.061 43.057 42.059 -0.106 0.000 1.212 94 L HN -0.102 nan 8.230 nan 0.000 0.451 95 P HA -0.026 nan 4.420 nan 0.000 0.262 95 P C 0.585 177.816 177.300 -0.114 0.000 1.199 95 P CA 0.077 63.124 63.100 -0.089 0.000 0.763 95 P CB 0.917 32.594 31.700 -0.039 0.000 0.790 96 V N 4.710 124.525 119.914 -0.165 0.000 2.488 96 V HA -0.109 4.011 4.120 -0.000 0.000 0.246 96 V C 2.415 178.497 176.094 -0.020 0.000 1.046 96 V CA 1.457 63.659 62.300 -0.162 0.000 1.053 96 V CB -1.136 30.520 31.823 -0.278 0.000 0.679 96 V HN 0.401 nan 8.190 nan 0.000 0.458 97 R N 1.012 121.505 120.500 -0.012 0.000 2.377 97 R HA 0.114 4.454 4.340 -0.000 0.000 0.207 97 R C 1.201 177.523 176.300 0.037 0.000 1.075 97 R CA 0.637 56.749 56.100 0.020 0.000 1.035 97 R CB -0.908 29.400 30.300 0.012 0.000 0.857 97 R HN 0.661 nan 8.270 nan 0.000 0.475 98 G N 0.816 109.646 108.800 0.050 0.000 2.689 98 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.273 98 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.273 98 G C -0.564 174.359 174.900 0.038 0.000 1.062 98 G CA -0.063 45.080 45.100 0.071 0.000 1.279 98 G HN 0.301 nan 8.290 nan 0.000 0.547 99 Q N -0.700 119.116 119.800 0.027 0.000 2.934 99 Q HA 0.759 5.099 4.340 -0.000 0.000 0.219 99 Q C 0.869 176.879 176.000 0.017 0.000 1.024 99 Q CA -0.725 55.087 55.803 0.016 0.000 0.928 99 Q CB 0.661 29.402 28.738 0.006 0.000 1.594 99 Q HN 0.713 nan 8.270 nan 0.000 0.485 100 R N -0.261 120.246 120.500 0.010 0.000 2.230 100 R HA 0.285 4.625 4.340 -0.000 0.000 0.337 100 R C 0.297 176.600 176.300 0.006 0.000 1.063 100 R CA 0.048 56.154 56.100 0.010 0.000 0.935 100 R CB 0.280 30.584 30.300 0.006 0.000 1.121 100 R HN 0.711 nan 8.270 nan 0.000 0.486 101 T N 0.259 114.818 114.554 0.009 0.000 3.023 101 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 101 T C 1.447 176.148 174.700 0.003 0.000 1.093 101 T CA 0.865 62.967 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 1.673 122.076 120.400 0.005 0.000 2.281 102 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 102 K C 0.062 176.663 176.600 0.002 0.000 1.046 102 K CA 1.141 57.430 56.287 0.004 0.000 0.938 102 K CB -0.526 31.977 32.500 0.005 0.000 0.737 102 K HN 0.552 nan 8.250 nan 0.000 0.458 103 T N -1.214 113.341 114.554 0.001 0.000 2.977 103 T HA 0.278 4.628 4.350 -0.000 0.000 0.345 103 T C -1.551 173.148 174.700 -0.001 0.000 1.562 103 T CA -1.145 60.955 62.100 -0.000 0.000 1.090 103 T CB 1.049 69.917 68.868 0.000 0.000 1.383 103 T HN 0.250 nan 8.240 nan 0.000 0.484 104 N N -0.146 118.552 118.700 -0.002 0.000 2.371 104 N HA 0.151 4.891 4.740 -0.000 0.000 0.286 104 N C 0.041 175.548 175.510 -0.004 0.000 1.438 104 N CA 0.938 53.986 53.050 -0.003 0.000 0.640 104 N CB -1.119 37.367 38.487 -0.001 0.000 0.914 104 N HN 1.429 nan 8.380 nan 0.000 0.495 105 A N 1.384 124.200 122.820 -0.006 0.000 2.431 105 A HA 0.165 4.485 4.320 -0.000 0.000 0.221 105 A C 1.517 179.095 177.584 -0.010 0.000 1.291 105 A CA -0.332 51.700 52.037 -0.010 0.000 1.135 105 A CB 0.337 19.330 19.000 -0.012 0.000 1.095 105 A HN 0.296 nan 8.150 nan 0.000 0.461 106 R N 0.321 120.817 120.500 -0.008 0.000 2.170 106 R HA -0.120 4.220 4.340 -0.000 0.000 0.242 106 R C 1.563 177.858 176.300 -0.008 0.000 1.145 106 R CA 2.068 58.163 56.100 -0.007 0.000 0.984 106 R CB -1.033 29.263 30.300 -0.006 0.000 0.869 106 R HN 0.512 nan 8.270 nan 0.000 0.455 107 T N 0.494 115.043 114.554 -0.008 0.000 2.809 107 T HA -0.069 4.281 4.350 -0.000 0.000 0.260 107 T C 1.892 176.586 174.700 -0.010 0.000 1.039 107 T CA 1.241 63.337 62.100 -0.008 0.000 1.141 107 T CB -0.074 68.791 68.868 -0.006 0.000 0.869 107 T HN 0.128 nan 8.240 nan 0.000 0.437 108 R N 2.313 122.804 120.500 -0.015 0.000 2.061 108 R HA 0.033 4.373 4.340 -0.000 0.000 0.230 108 R C 1.035 177.322 176.300 -0.022 0.000 1.140 108 R CA 1.323 57.409 56.100 -0.022 0.000 0.940 108 R CB -0.163 30.117 30.300 -0.033 0.000 0.839 108 R HN 0.490 nan 8.270 nan 0.000 0.429 109 K N -1.000 119.388 120.400 -0.021 0.000 2.210 109 K HA 0.482 4.802 4.320 -0.000 0.000 0.236 109 K C 0.114 176.706 176.600 -0.013 0.000 1.016 109 K CA -0.486 55.790 56.287 -0.019 0.000 0.913 109 K CB 0.763 33.250 32.500 -0.020 0.000 1.141 109 K HN 0.121 nan 8.250 nan 0.000 0.462 110 G N 1.086 109.879 108.800 -0.012 0.000 2.720 110 G HA2 0.104 4.064 3.960 -0.000 0.000 0.237 110 G HA3 0.104 4.064 3.960 -0.000 0.000 0.237 110 G C -1.615 173.280 174.900 -0.008 0.000 1.239 110 G CA -1.075 44.020 45.100 -0.009 0.000 0.847 110 G HN 0.615 nan 8.290 nan 0.000 0.593 111 P HA 0.012 nan 4.420 nan 0.000 0.231 111 P C -0.069 177.227 177.300 -0.006 0.000 1.257 111 P CA 0.144 63.240 63.100 -0.006 0.000 0.656 111 P CB 0.321 32.017 31.700 -0.006 0.000 0.993 112 R N 0.776 121.273 120.500 -0.005 0.000 2.248 112 R HA 0.243 4.583 4.340 -0.000 0.000 0.328 112 R C 0.620 176.918 176.300 -0.005 0.000 1.067 112 R CA 0.084 56.181 56.100 -0.004 0.000 0.924 112 R CB -0.068 30.230 30.300 -0.004 0.000 1.013 112 R HN 0.410 nan 8.270 nan 0.000 0.454 113 K N 4.064 124.461 120.400 -0.005 0.000 2.961 113 K HA 0.191 4.511 4.320 -0.000 0.000 0.187 113 K C -1.485 175.113 176.600 -0.004 0.000 1.110 113 K CA -1.057 55.228 56.287 -0.005 0.000 0.968 113 K CB 0.620 33.117 32.500 -0.005 0.000 1.287 113 K HN 0.526 nan 8.250 nan 0.000 0.578 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 114 P CB 0.000 31.698 31.700 -0.003 0.000 0.726