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 3i1m_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 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.019 19.000 0.032 0.000 0.831 2 R N 1.188 121.703 120.500 0.025 0.000 2.051 2 R HA 0.410 4.750 4.340 -0.000 0.000 0.225 2 R C 1.141 177.457 176.300 0.027 0.000 1.155 2 R CA 0.812 56.928 56.100 0.026 0.000 0.945 2 R CB -0.907 29.405 30.300 0.020 0.000 0.840 2 R HN 1.574 nan 8.270 nan 0.000 0.432 3 I N -1.490 119.094 120.570 0.023 0.000 8.654 3 I HA -0.323 3.847 4.170 -0.000 0.000 0.126 3 I C 0.562 176.696 176.117 0.027 0.000 1.837 3 I CA 0.313 61.627 61.300 0.024 0.000 2.076 3 I CB -0.901 37.114 38.000 0.025 0.000 3.830 3 I HN 0.806 nan 8.210 nan 0.000 0.181 4 A N 3.208 126.042 122.820 0.024 0.000 1.271 4 A HA -0.244 4.076 4.320 -0.000 0.000 0.306 4 A C 1.385 178.983 177.584 0.024 0.000 1.266 4 A CA 2.573 54.625 52.037 0.025 0.000 1.093 4 A CB -2.285 16.734 19.000 0.033 0.000 1.471 4 A HN 2.800 nan 8.150 nan 0.000 0.723 5 G N -1.560 107.259 108.800 0.031 0.000 2.367 5 G HA2 0.597 4.557 3.960 -0.000 0.000 0.314 5 G HA3 0.597 4.557 3.960 -0.000 0.000 0.314 5 G C 0.524 175.441 174.900 0.027 0.000 1.130 5 G CA -0.036 45.083 45.100 0.031 0.000 0.864 5 G HN 1.349 nan 8.290 nan 0.000 0.486 6 I N 0.645 121.226 120.570 0.019 0.000 2.908 6 I HA -0.101 4.069 4.170 -0.000 0.000 0.271 6 I C 0.950 177.079 176.117 0.020 0.000 1.275 6 I CA -0.632 60.677 61.300 0.015 0.000 1.446 6 I CB -1.569 36.435 38.000 0.007 0.000 1.092 6 I HN 0.457 nan 8.210 nan 0.000 0.482 7 N N 1.677 120.393 118.700 0.027 0.000 2.458 7 N HA 0.241 4.981 4.740 -0.000 0.000 0.258 7 N C -0.531 175.000 175.510 0.035 0.000 1.219 7 N CA -0.132 52.937 53.050 0.031 0.000 0.902 7 N CB 0.451 38.964 38.487 0.043 0.000 1.076 7 N HN 0.220 nan 8.380 nan 0.000 0.455 8 I N 5.232 125.823 120.570 0.035 0.000 2.428 8 I HA 0.322 4.492 4.170 -0.000 0.000 0.279 8 I C -2.125 174.027 176.117 0.059 0.000 1.040 8 I CA -1.529 59.797 61.300 0.044 0.000 1.171 8 I CB 1.043 39.067 38.000 0.040 0.000 1.312 8 I HN 0.407 nan 8.210 nan 0.000 0.470 9 P HA 0.742 nan 4.420 nan 0.000 0.298 9 P C -1.327 176.038 177.300 0.107 0.000 1.341 9 P CA -0.269 62.880 63.100 0.082 0.000 0.988 9 P CB 2.961 34.699 31.700 0.063 0.000 1.265 10 D N -0.633 119.869 120.400 0.171 0.000 2.926 10 D HA 0.171 4.811 4.640 -0.000 0.000 0.321 10 D C -1.041 175.443 176.300 0.306 0.000 1.325 10 D CA -0.025 54.065 54.000 0.150 0.000 0.735 10 D CB -0.496 40.297 40.800 -0.010 0.000 1.291 10 D HN 0.619 nan 8.370 nan 0.000 0.445 11 H N -2.022 117.049 119.070 0.002 0.000 3.164 11 H HA 0.002 4.558 4.556 0.000 0.000 0.223 11 H C -0.664 174.644 175.328 -0.034 0.000 1.177 11 H CA 1.387 57.429 56.048 -0.010 0.000 1.120 11 H CB -1.645 28.111 29.762 -0.010 0.000 1.192 11 H HN 0.461 nan 8.280 nan 0.000 0.313 12 K N -0.523 119.898 120.400 0.036 0.000 2.318 12 K HA 0.494 4.814 4.320 -0.000 0.000 0.265 12 K C -0.574 176.026 176.600 0.001 0.000 1.055 12 K CA -1.197 55.062 56.287 -0.046 0.000 0.896 12 K CB 1.198 33.682 32.500 -0.026 0.000 1.479 12 K HN 0.006 nan 8.250 nan 0.000 0.449 13 H N 0.424 119.504 119.070 0.016 0.000 2.871 13 H HA 0.037 4.593 4.556 0.000 0.000 0.355 13 H C 1.015 176.347 175.328 0.007 0.000 1.092 13 H CA 0.484 56.536 56.048 0.007 0.000 1.420 13 H CB 1.044 30.811 29.762 0.007 0.000 1.400 13 H HN 0.863 nan 8.280 nan 0.000 0.604 14 A N 3.492 126.394 122.820 0.136 0.000 1.883 14 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 14 A C 2.479 180.098 177.584 0.059 0.000 1.186 14 A CA 2.417 54.494 52.037 0.067 0.000 0.624 14 A CB -1.044 17.976 19.000 0.033 0.000 0.822 14 A HN 0.627 nan 8.150 nan 0.000 0.444 15 V N -2.197 117.752 119.914 0.057 0.000 2.568 15 V HA -0.199 3.921 4.120 -0.000 0.000 0.253 15 V C 2.107 178.232 176.094 0.052 0.000 1.072 15 V CA 2.081 64.407 62.300 0.042 0.000 1.084 15 V CB -0.815 31.025 31.823 0.029 0.000 0.676 15 V HN 0.515 nan 8.190 nan 0.000 0.469 16 I N 0.388 121.003 120.570 0.075 0.000 2.810 16 I HA 0.144 4.314 4.170 -0.000 0.000 0.262 16 I C 2.847 178.995 176.117 0.053 0.000 1.131 16 I CA 0.939 62.276 61.300 0.062 0.000 1.453 16 I CB -0.485 37.557 38.000 0.069 0.000 1.161 16 I HN 0.283 nan 8.210 nan 0.000 0.444 17 A N 1.368 124.223 122.820 0.058 0.000 1.908 17 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 17 A C 2.191 179.804 177.584 0.049 0.000 1.181 17 A CA 1.375 53.443 52.037 0.053 0.000 0.627 17 A CB -0.776 18.256 19.000 0.054 0.000 0.818 17 A HN 0.308 nan 8.150 nan 0.000 0.445 18 L N 0.809 122.059 121.223 0.045 0.000 2.189 18 L HA -0.166 4.174 4.340 -0.000 0.000 0.214 18 L C 2.842 179.738 176.870 0.043 0.000 1.097 18 L CA 2.480 57.345 54.840 0.042 0.000 0.764 18 L CB -1.830 40.250 42.059 0.035 0.000 0.900 18 L HN 0.747 nan 8.230 nan 0.000 0.436 19 T N -5.000 109.578 114.554 0.041 0.000 2.977 19 T HA -0.111 4.239 4.350 -0.000 0.000 0.271 19 T C 2.074 176.803 174.700 0.048 0.000 1.105 19 T CA 1.216 63.339 62.100 0.039 0.000 1.116 19 T CB -0.201 68.688 68.868 0.034 0.000 0.878 19 T HN 0.163 nan 8.240 nan 0.000 0.509 20 S N 1.233 116.965 115.700 0.053 0.000 2.359 20 S HA 0.038 4.508 4.470 -0.000 0.000 0.224 20 S C 0.796 175.445 174.600 0.082 0.000 1.035 20 S CA 0.445 58.683 58.200 0.063 0.000 1.018 20 S CB -0.639 62.595 63.200 0.057 0.000 0.876 20 S HN 0.528 nan 8.310 nan 0.000 0.448 21 I N 1.633 122.249 120.570 0.076 0.000 2.919 21 I HA -0.161 4.010 4.170 -0.000 0.000 0.303 21 I C 0.269 176.459 176.117 0.122 0.000 1.221 21 I CA 0.432 61.789 61.300 0.094 0.000 1.444 21 I CB -0.133 37.911 38.000 0.074 0.000 1.331 21 I HN 0.230 nan 8.210 nan 0.000 0.572 22 Y N 6.297 126.611 120.300 0.024 0.000 2.530 22 Y HA 0.468 5.018 4.550 -0.000 0.000 0.340 22 Y C 0.934 176.851 175.900 0.029 0.000 1.247 22 Y CA 0.233 58.346 58.100 0.022 0.000 1.727 22 Y CB -0.288 38.177 38.460 0.008 0.000 1.613 22 Y HN 0.669 nan 8.280 nan 0.000 0.464 23 G N 2.951 111.629 108.800 -0.204 0.000 3.800 23 G HA2 0.062 4.022 3.960 -0.000 0.000 0.221 23 G HA3 0.062 4.022 3.960 -0.000 0.000 0.221 23 G C -1.246 173.672 174.900 0.031 0.000 0.893 23 G CA -0.069 44.951 45.100 -0.133 0.000 0.986 23 G HN 1.046 nan 8.290 nan 0.000 0.719 24 V N -1.113 118.803 119.914 0.004 0.000 2.482 24 V HA 0.948 5.068 4.120 -0.000 0.000 0.295 24 V C 0.373 176.470 176.094 0.005 0.000 1.026 24 V CA -0.040 62.275 62.300 0.025 0.000 0.856 24 V CB 1.131 32.978 31.823 0.040 0.000 1.001 24 V HN 0.890 nan 8.190 nan 0.000 0.424 25 G N 2.903 111.700 108.800 -0.005 0.000 2.552 25 G HA2 0.468 4.428 3.960 -0.000 0.000 0.318 25 G HA3 0.468 4.428 3.960 -0.000 0.000 0.318 25 G C 0.396 175.293 174.900 -0.005 0.000 1.240 25 G CA -0.745 44.351 45.100 -0.006 0.000 1.002 25 G HN 0.595 nan 8.290 nan 0.000 0.493 26 K N -0.487 119.912 120.400 -0.002 0.000 2.144 26 K HA -0.134 4.186 4.320 -0.000 0.000 0.209 26 K C 2.649 179.243 176.600 -0.011 0.000 1.047 26 K CA 2.010 58.296 56.287 -0.001 0.000 0.927 26 K CB -0.771 31.729 32.500 0.001 0.000 0.716 26 K HN 0.529 nan 8.250 nan 0.000 0.454 27 T N 0.583 115.124 114.554 -0.021 0.000 2.614 27 T HA -0.106 4.244 4.350 -0.000 0.000 0.263 27 T C 2.004 176.679 174.700 -0.042 0.000 1.055 27 T CA 1.123 63.203 62.100 -0.034 0.000 1.162 27 T CB -0.144 68.696 68.868 -0.046 0.000 0.863 27 T HN 0.274 nan 8.240 nan 0.000 0.414 28 R N 0.906 121.376 120.500 -0.051 0.000 2.105 28 R HA -0.048 4.292 4.340 -0.000 0.000 0.239 28 R C 2.834 179.121 176.300 -0.023 0.000 1.135 28 R CA 1.382 57.449 56.100 -0.055 0.000 0.967 28 R CB -0.579 29.690 30.300 -0.052 0.000 0.861 28 R HN 0.303 nan 8.270 nan 0.000 0.442 29 S N 0.454 116.149 115.700 -0.008 0.000 2.507 29 S HA -0.055 4.415 4.470 -0.000 0.000 0.235 29 S C 1.494 176.093 174.600 -0.001 0.000 0.988 29 S CA 0.958 59.161 58.200 0.004 0.000 0.944 29 S CB 0.128 63.336 63.200 0.013 0.000 0.762 29 S HN 0.241 nan 8.310 nan 0.000 0.526 30 K N 0.813 121.207 120.400 -0.010 0.000 2.029 30 K HA 0.193 4.513 4.320 -0.000 0.000 0.205 30 K C 2.332 178.922 176.600 -0.016 0.000 1.042 30 K CA 0.976 57.256 56.287 -0.013 0.000 0.949 30 K CB -0.455 32.035 32.500 -0.017 0.000 0.740 30 K HN 0.325 nan 8.250 nan 0.000 0.442 31 A N 1.647 124.453 122.820 -0.024 0.000 2.225 31 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 31 A C 1.886 179.460 177.584 -0.017 0.000 1.164 31 A CA 0.954 52.975 52.037 -0.026 0.000 0.710 31 A CB -0.468 18.507 19.000 -0.041 0.000 0.780 31 A HN 0.116 nan 8.150 nan 0.000 0.473 32 I N -0.672 119.892 120.570 -0.010 0.000 2.272 32 I HA -0.108 4.062 4.170 -0.000 0.000 0.235 32 I C 2.325 178.443 176.117 0.001 0.000 1.071 32 I CA 1.150 62.451 61.300 0.001 0.000 1.374 32 I CB -1.337 36.670 38.000 0.011 0.000 1.121 32 I HN 0.279 nan 8.210 nan 0.000 0.420 33 L N 0.737 121.961 121.223 0.000 0.000 2.217 33 L HA -0.029 4.311 4.340 -0.000 0.000 0.211 33 L C 2.134 179.000 176.870 -0.007 0.000 1.107 33 L CA 0.814 55.653 54.840 -0.001 0.000 0.783 33 L CB -0.576 41.483 42.059 -0.001 0.000 0.919 33 L HN 0.162 nan 8.230 nan 0.000 0.442 34 A N -0.211 122.604 122.820 -0.009 0.000 2.327 34 A HA 0.490 4.810 4.320 -0.000 0.000 0.228 34 A C 1.375 178.953 177.584 -0.010 0.000 1.275 34 A CA 0.698 52.728 52.037 -0.012 0.000 0.875 34 A CB -0.383 18.608 19.000 -0.014 0.000 0.925 34 A HN 0.272 nan 8.150 nan 0.000 0.493 35 A N -1.558 121.257 122.820 -0.007 0.000 2.674 35 A HA 0.685 5.005 4.320 -0.000 0.000 0.286 35 A C 0.763 178.346 177.584 -0.002 0.000 0.980 35 A CA 0.670 52.703 52.037 -0.006 0.000 1.028 35 A CB -0.168 18.829 19.000 -0.006 0.000 1.199 35 A HN 1.118 nan 8.150 nan 0.000 0.499 36 A N -2.186 120.632 122.820 -0.003 0.000 2.574 36 A HA 0.494 4.814 4.320 -0.000 0.000 0.170 36 A C 1.499 179.081 177.584 -0.004 0.000 1.617 36 A CA 0.884 52.920 52.037 -0.002 0.000 1.189 36 A CB -0.304 18.696 19.000 0.001 0.000 1.496 36 A HN 1.981 nan 8.150 nan 0.000 0.505 37 G N -0.063 108.733 108.800 -0.006 0.000 2.175 37 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.244 37 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.244 37 G C 0.073 174.967 174.900 -0.009 0.000 0.982 37 G CA 0.129 45.224 45.100 -0.008 0.000 0.641 37 G HN 0.571 nan 8.290 nan 0.000 0.527 38 I N 1.562 122.127 120.570 -0.008 0.000 2.696 38 I HA 0.559 4.729 4.170 -0.000 0.000 0.284 38 I C 1.279 177.387 176.117 -0.015 0.000 1.129 38 I CA -0.108 61.187 61.300 -0.010 0.000 1.410 38 I CB 0.394 38.391 38.000 -0.005 0.000 1.399 38 I HN 0.350 nan 8.210 nan 0.000 0.579 39 A N 4.886 127.694 122.820 -0.021 0.000 2.280 39 A HA 0.228 4.548 4.320 -0.000 0.000 0.268 39 A C 1.273 178.834 177.584 -0.040 0.000 1.111 39 A CA -0.121 51.896 52.037 -0.033 0.000 0.814 39 A CB 0.209 19.185 19.000 -0.041 0.000 1.093 39 A HN 0.841 nan 8.150 nan 0.000 0.498 40 E N -0.261 119.904 120.200 -0.059 0.000 2.028 40 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 40 E C 0.325 176.866 176.600 -0.099 0.000 0.988 40 E CA 1.446 57.806 56.400 -0.067 0.000 0.799 40 E CB -0.253 29.401 29.700 -0.077 0.000 0.755 40 E HN 0.670 nan 8.360 nan 0.000 0.447 41 D N 1.232 121.512 120.400 -0.201 0.000 2.395 41 D HA -0.005 4.635 4.640 -0.000 0.000 0.213 41 D C 0.368 176.577 176.300 -0.152 0.000 1.110 41 D CA -0.194 53.557 54.000 -0.415 0.000 0.835 41 D CB 0.020 40.154 40.800 -1.109 0.000 0.965 41 D HN 0.187 nan 8.370 nan 0.000 0.505 42 V N -0.118 119.760 119.914 -0.060 0.000 2.416 42 V HA 0.066 4.186 4.120 -0.000 0.000 0.267 42 V C 0.795 176.916 176.094 0.044 0.000 1.007 42 V CA -0.964 61.335 62.300 -0.002 0.000 1.102 42 V CB -0.909 30.907 31.823 -0.013 0.000 1.035 42 V HN -0.060 nan 8.190 nan 0.000 0.473 43 K N 3.263 123.713 120.400 0.084 0.000 2.285 43 K HA 0.143 4.463 4.320 -0.000 0.000 0.255 43 K C 0.906 177.504 176.600 -0.003 0.000 1.000 43 K CA -0.278 56.042 56.287 0.055 0.000 0.887 43 K CB 0.451 32.974 32.500 0.040 0.000 0.997 43 K HN 0.471 nan 8.250 nan 0.000 0.510 44 I N 0.557 121.098 120.570 -0.048 0.000 2.676 44 I HA -0.145 4.025 4.170 -0.000 0.000 0.259 44 I C 1.473 177.550 176.117 -0.068 0.000 1.194 44 I CA 1.115 62.376 61.300 -0.066 0.000 1.473 44 I CB -0.351 37.585 38.000 -0.107 0.000 1.096 44 I HN 0.419 nan 8.210 nan 0.000 0.443 45 S N 0.981 116.636 115.700 -0.074 0.000 3.716 45 S HA 0.091 4.561 4.470 -0.000 0.000 0.254 45 S C 0.916 175.502 174.600 -0.023 0.000 1.209 45 S CA 0.504 58.674 58.200 -0.050 0.000 1.026 45 S CB -0.779 62.395 63.200 -0.044 0.000 1.625 45 S HN 0.464 nan 8.310 nan 0.000 0.500 46 E N 2.319 122.506 120.200 -0.021 0.000 2.001 46 E HA -0.090 4.260 4.350 -0.000 0.000 0.235 46 E C -0.450 176.143 176.600 -0.012 0.000 0.500 46 E CA 0.060 56.453 56.400 -0.012 0.000 1.168 46 E CB -1.301 28.395 29.700 -0.007 0.000 4.322 46 E HN 0.577 nan 8.360 nan 0.000 0.540 47 L N 2.484 123.698 121.223 -0.016 0.000 2.433 47 L HA 0.446 4.786 4.340 -0.000 0.000 0.284 47 L C -0.584 176.278 176.870 -0.012 0.000 1.120 47 L CA -0.010 54.822 54.840 -0.013 0.000 0.879 47 L CB 0.481 42.532 42.059 -0.014 0.000 1.232 47 L HN 0.089 nan 8.230 nan 0.000 0.454 48 S N 2.767 118.462 115.700 -0.008 0.000 2.584 48 S HA 0.041 4.511 4.470 -0.000 0.000 0.273 48 S C 0.913 175.511 174.600 -0.004 0.000 1.311 48 S CA -0.578 57.618 58.200 -0.006 0.000 1.034 48 S CB 1.752 64.950 63.200 -0.004 0.000 0.939 48 S HN 0.720 nan 8.310 nan 0.000 0.513 49 E N 3.014 123.213 120.200 -0.002 0.000 2.108 49 E HA -0.190 4.160 4.350 -0.000 0.000 0.203 49 E C 1.998 178.599 176.600 0.001 0.000 1.022 49 E CA 1.944 58.344 56.400 0.000 0.000 0.823 49 E CB -0.711 28.990 29.700 0.002 0.000 0.744 49 E HN 0.834 nan 8.360 nan 0.000 0.456 50 G N -0.525 108.276 108.800 0.001 0.000 2.535 50 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 50 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 50 G C 1.416 176.316 174.900 0.001 0.000 1.122 50 G CA 0.749 45.850 45.100 0.001 0.000 0.769 50 G HN 0.353 nan 8.290 nan 0.000 0.549 51 Q N -0.905 118.896 119.800 0.000 0.000 2.352 51 Q HA 0.338 4.678 4.340 -0.000 0.000 0.212 51 Q C 1.980 177.981 176.000 0.002 0.000 0.888 51 Q CA -0.232 55.571 55.803 0.000 0.000 0.934 51 Q CB 0.144 28.881 28.738 -0.002 0.000 1.093 51 Q HN 0.514 nan 8.270 nan 0.000 0.523 52 I N 0.845 121.417 120.570 0.003 0.000 3.035 52 I HA -0.109 4.061 4.170 -0.000 0.000 0.271 52 I C 0.599 176.721 176.117 0.008 0.000 1.190 52 I CA 0.746 62.049 61.300 0.005 0.000 1.472 52 I CB 0.305 38.307 38.000 0.005 0.000 1.116 52 I HN 0.210 nan 8.210 nan 0.000 0.443 53 D N -0.761 119.643 120.400 0.008 0.000 2.347 53 D HA -0.150 4.490 4.640 -0.000 0.000 0.213 53 D C 1.844 178.150 176.300 0.009 0.000 0.985 53 D CA 1.153 55.158 54.000 0.009 0.000 0.879 53 D CB -0.748 40.056 40.800 0.008 0.000 0.919 53 D HN 0.315 nan 8.370 nan 0.000 0.526 54 T N -2.005 112.554 114.554 0.008 0.000 3.085 54 T HA 0.076 4.426 4.350 -0.000 0.000 0.263 54 T C 1.776 176.482 174.700 0.010 0.000 1.127 54 T CA 0.220 62.325 62.100 0.008 0.000 1.103 54 T CB -0.333 68.538 68.868 0.005 0.000 0.921 54 T HN 0.171 nan 8.240 nan 0.000 0.510 55 L N -0.283 120.947 121.223 0.011 0.000 2.221 55 L HA 0.309 4.649 4.340 -0.000 0.000 0.202 55 L C 3.139 180.021 176.870 0.020 0.000 1.074 55 L CA 0.363 55.212 54.840 0.015 0.000 0.795 55 L CB -0.393 41.675 42.059 0.015 0.000 0.960 55 L HN 0.149 nan 8.230 nan 0.000 0.458 56 R N 0.322 120.833 120.500 0.019 0.000 2.127 56 R HA -0.228 4.112 4.340 -0.000 0.000 0.238 56 R C 1.805 178.119 176.300 0.023 0.000 1.134 56 R CA 1.961 58.074 56.100 0.021 0.000 0.975 56 R CB -0.062 30.249 30.300 0.018 0.000 0.865 56 R HN 0.269 nan 8.270 nan 0.000 0.447 57 D N -0.009 120.403 120.400 0.020 0.000 2.183 57 D HA -0.110 4.530 4.640 -0.000 0.000 0.205 57 D C 1.464 177.780 176.300 0.026 0.000 0.962 57 D CA 0.824 54.837 54.000 0.021 0.000 0.849 57 D CB 0.136 40.946 40.800 0.016 0.000 0.978 57 D HN 0.113 nan 8.370 nan 0.000 0.488 58 E N -0.500 119.715 120.200 0.024 0.000 2.265 58 E HA -0.070 4.280 4.350 -0.000 0.000 0.196 58 E C 1.704 178.328 176.600 0.039 0.000 0.996 58 E CA 0.306 56.722 56.400 0.026 0.000 0.832 58 E CB 0.071 29.782 29.700 0.018 0.000 0.756 58 E HN 0.142 nan 8.360 nan 0.000 0.491 59 V N -1.007 118.934 119.914 0.044 0.000 3.644 59 V HA 0.281 4.401 4.120 -0.000 0.000 0.267 59 V C 1.516 177.652 176.094 0.070 0.000 1.277 59 V CA 0.949 63.288 62.300 0.064 0.000 1.096 59 V CB 0.355 32.212 31.823 0.056 0.000 0.828 59 V HN 0.286 nan 8.190 nan 0.000 0.446 60 A N -0.362 122.489 122.820 0.051 0.000 2.239 60 A HA -0.012 4.308 4.320 -0.000 0.000 0.209 60 A C 2.046 179.660 177.584 0.051 0.000 1.171 60 A CA 1.112 53.173 52.037 0.041 0.000 0.768 60 A CB -0.318 18.699 19.000 0.028 0.000 0.790 60 A HN 0.567 nan 8.150 nan 0.000 0.478 61 K N -1.469 118.977 120.400 0.077 0.000 2.021 61 K HA 0.050 4.370 4.320 -0.000 0.000 0.205 61 K C 0.133 176.829 176.600 0.160 0.000 1.047 61 K CA 0.600 56.945 56.287 0.097 0.000 0.943 61 K CB -0.047 32.508 32.500 0.091 0.000 0.725 61 K HN 0.435 nan 8.250 nan 0.000 0.439 62 F N 1.249 121.199 119.950 -0.000 0.000 2.379 62 F HA 0.177 4.704 4.527 -0.000 0.000 0.332 62 F C -0.173 175.628 175.800 0.001 0.000 1.096 62 F CA -1.272 56.726 58.000 -0.003 0.000 1.105 62 F CB 0.833 39.827 39.000 -0.010 0.000 1.189 62 F HN -0.343 nan 8.300 nan 0.000 0.515 63 V N 6.516 125.984 119.914 -0.743 0.000 2.479 63 V HA 0.361 4.481 4.120 -0.000 0.000 0.281 63 V C -0.043 175.765 176.094 -0.476 0.000 1.031 63 V CA 0.302 62.282 62.300 -0.532 0.000 1.038 63 V CB 0.227 31.745 31.823 -0.509 0.000 0.981 63 V HN 0.690 nan 8.190 nan 0.000 0.478 64 V N 2.020 121.829 119.914 -0.175 0.000 3.165 64 V HA 0.806 4.926 4.120 -0.000 0.000 0.309 64 V C 0.035 176.166 176.094 0.063 0.000 1.267 64 V CA -0.814 61.457 62.300 -0.048 0.000 1.067 64 V CB 1.669 33.502 31.823 0.017 0.000 1.082 64 V HN 0.695 nan 8.190 nan 0.000 0.451 65 E N 0.200 120.524 120.200 0.206 0.000 3.509 65 E HA -0.311 4.039 4.350 -0.000 0.000 0.270 65 E C 1.312 177.979 176.600 0.113 0.000 1.485 65 E CA 1.654 58.169 56.400 0.191 0.000 2.150 65 E CB -1.479 28.271 29.700 0.083 0.000 2.030 65 E HN 1.583 nan 8.360 nan 0.000 0.478 66 G N 1.330 110.140 108.800 0.017 0.000 2.649 66 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.220 66 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.220 66 G C 1.056 175.956 174.900 -0.000 0.000 1.189 66 G CA 1.812 46.902 45.100 -0.016 0.000 0.777 66 G HN 0.526 nan 8.290 nan 0.000 0.602 67 D N 0.041 120.439 120.400 -0.003 0.000 2.158 67 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 67 D C 2.376 178.661 176.300 -0.026 0.000 0.995 67 D CA 1.073 55.059 54.000 -0.023 0.000 0.846 67 D CB -0.177 40.598 40.800 -0.042 0.000 0.941 67 D HN 0.297 nan 8.370 nan 0.000 0.456 68 L N 1.202 122.430 121.223 0.008 0.000 2.044 68 L HA -0.065 4.275 4.340 -0.000 0.000 0.205 68 L C 2.353 179.285 176.870 0.104 0.000 1.075 68 L CA 1.367 56.220 54.840 0.022 0.000 0.747 68 L CB -0.269 41.814 42.059 0.040 0.000 0.903 68 L HN -0.170 nan 8.230 nan 0.000 0.435 69 R N -0.568 120.024 120.500 0.155 0.000 2.094 69 R HA -0.259 4.081 4.340 -0.000 0.000 0.239 69 R C 2.349 178.662 176.300 0.022 0.000 1.137 69 R CA 1.884 58.030 56.100 0.077 0.000 0.943 69 R CB -0.713 29.539 30.300 -0.080 0.000 0.850 69 R HN 0.298 nan 8.270 nan 0.000 0.433 70 R N 1.327 121.826 120.500 -0.002 0.000 2.097 70 R HA -0.189 4.151 4.340 -0.000 0.000 0.236 70 R C 2.245 178.538 176.300 -0.013 0.000 1.135 70 R CA 1.849 57.941 56.100 -0.014 0.000 0.934 70 R CB -0.464 29.824 30.300 -0.019 0.000 0.846 70 R HN 0.114 nan 8.270 nan 0.000 0.431 71 E N 0.562 120.754 120.200 -0.014 0.000 2.049 71 E HA -0.211 4.139 4.350 -0.000 0.000 0.198 71 E C 2.008 178.600 176.600 -0.014 0.000 1.007 71 E CA 2.067 58.454 56.400 -0.021 0.000 0.809 71 E CB -0.269 29.407 29.700 -0.039 0.000 0.749 71 E HN 0.519 nan 8.360 nan 0.000 0.450 72 I N 0.366 120.938 120.570 0.005 0.000 2.113 72 I HA -0.261 3.909 4.170 -0.000 0.000 0.238 72 I C 2.387 178.497 176.117 -0.011 0.000 1.070 72 I CA 1.232 62.538 61.300 0.011 0.000 1.332 72 I CB -0.400 37.634 38.000 0.056 0.000 1.044 72 I HN -0.041 nan 8.210 nan 0.000 0.402 73 S N 0.370 116.066 115.700 -0.006 0.000 2.465 73 S HA -0.201 4.269 4.470 -0.000 0.000 0.241 73 S C 1.778 176.353 174.600 -0.042 0.000 1.000 73 S CA 1.330 59.514 58.200 -0.027 0.000 0.964 73 S CB -0.271 62.916 63.200 -0.021 0.000 0.763 73 S HN 0.299 nan 8.310 nan 0.000 0.512 74 M N 2.242 121.821 119.600 -0.034 0.000 2.134 74 M HA -0.061 4.419 4.480 -0.000 0.000 0.262 74 M C 2.326 178.597 176.300 -0.048 0.000 1.076 74 M CA 1.658 56.937 55.300 -0.036 0.000 1.143 74 M CB -0.765 31.819 32.600 -0.027 0.000 1.346 74 M HN 0.334 nan 8.290 nan 0.000 0.421 75 S N 0.202 115.875 115.700 -0.045 0.000 2.392 75 S HA -0.220 4.250 4.470 -0.000 0.000 0.232 75 S C 1.974 176.518 174.600 -0.093 0.000 1.041 75 S CA 1.872 60.041 58.200 -0.052 0.000 1.026 75 S CB -1.368 61.810 63.200 -0.037 0.000 0.845 75 S HN 0.608 nan 8.310 nan 0.000 0.465 76 I N 1.430 121.916 120.570 -0.140 0.000 2.202 76 I HA -0.142 4.028 4.170 -0.000 0.000 0.242 76 I C 2.777 178.780 176.117 -0.191 0.000 1.091 76 I CA 1.215 62.355 61.300 -0.267 0.000 1.368 76 I CB -0.379 37.425 38.000 -0.326 0.000 1.058 76 I HN 0.255 nan 8.210 nan 0.000 0.410 77 K N 0.733 121.065 120.400 -0.113 0.000 2.044 77 K HA -0.255 4.065 4.320 -0.000 0.000 0.210 77 K C 2.135 178.702 176.600 -0.056 0.000 1.049 77 K CA 1.493 57.739 56.287 -0.070 0.000 0.927 77 K CB -0.551 31.921 32.500 -0.046 0.000 0.713 77 K HN 0.278 nan 8.250 nan 0.000 0.443 78 R N 1.031 121.499 120.500 -0.052 0.000 2.113 78 R HA -0.150 4.190 4.340 -0.000 0.000 0.244 78 R C 2.535 178.817 176.300 -0.030 0.000 1.142 78 R CA 1.431 57.510 56.100 -0.034 0.000 0.953 78 R CB -0.407 29.875 30.300 -0.029 0.000 0.860 78 R HN 0.113 nan 8.270 nan 0.000 0.438 79 L N 0.026 121.220 121.223 -0.049 0.000 1.978 79 L HA -0.308 4.032 4.340 -0.000 0.000 0.218 79 L C 2.723 179.588 176.870 -0.009 0.000 1.075 79 L CA 2.000 56.824 54.840 -0.027 0.000 0.767 79 L CB -0.346 41.680 42.059 -0.055 0.000 0.890 79 L HN 0.374 nan 8.230 nan 0.000 0.434 80 M N -0.896 118.690 119.600 -0.023 0.000 2.108 80 M HA -0.244 4.236 4.480 -0.000 0.000 0.261 80 M C 1.764 178.064 176.300 -0.000 0.000 1.066 80 M CA 1.643 56.941 55.300 -0.003 0.000 1.107 80 M CB -0.571 32.025 32.600 -0.008 0.000 1.356 80 M HN 0.190 nan 8.290 nan 0.000 0.406 81 D N 0.508 120.904 120.400 -0.007 0.000 2.221 81 D HA -0.102 4.538 4.640 -0.000 0.000 0.204 81 D C 1.922 178.224 176.300 0.004 0.000 0.982 81 D CA 1.104 55.102 54.000 -0.003 0.000 0.857 81 D CB -0.170 40.626 40.800 -0.007 0.000 0.934 81 D HN 0.371 nan 8.370 nan 0.000 0.475 82 L N -1.238 119.989 121.223 0.007 0.000 2.202 82 L HA 0.203 4.543 4.340 -0.000 0.000 0.205 82 L C 1.306 178.189 176.870 0.021 0.000 1.083 82 L CA 0.473 55.322 54.840 0.014 0.000 0.790 82 L CB -0.585 41.485 42.059 0.017 0.000 0.942 82 L HN 0.055 nan 8.230 nan 0.000 0.452 83 G N 0.620 109.435 108.800 0.024 0.000 2.417 83 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.291 83 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.291 83 G C 0.479 175.408 174.900 0.049 0.000 1.094 83 G CA 0.125 45.244 45.100 0.032 0.000 1.146 83 G HN 0.470 nan 8.290 nan 0.000 0.519 84 C N -1.073 118.264 119.300 0.062 0.000 6.995 84 C HA 0.726 5.186 4.460 -0.000 0.000 0.211 84 C C 1.787 176.873 174.990 0.160 0.000 1.818 84 C CA 1.406 60.481 59.018 0.095 0.000 1.720 84 C CB -0.466 27.331 27.740 0.094 0.000 1.882 84 C HN 1.168 nan 8.230 nan 0.000 0.332 85 Y N 0.997 121.316 120.300 0.031 0.000 2.820 85 Y HA 0.343 4.893 4.550 -0.000 0.000 0.261 85 Y C 2.619 178.541 175.900 0.036 0.000 1.123 85 Y CA 0.210 58.326 58.100 0.026 0.000 1.217 85 Y CB -0.389 38.082 38.460 0.017 0.000 1.432 85 Y HN 0.173 nan 8.280 nan 0.000 0.461 86 R N 0.504 120.982 120.500 -0.036 0.000 2.120 86 R HA -0.037 4.303 4.340 -0.000 0.000 0.234 86 R C 2.294 178.622 176.300 0.046 0.000 1.123 86 R CA 1.321 57.379 56.100 -0.070 0.000 0.975 86 R CB -0.870 29.490 30.300 0.100 0.000 0.866 86 R HN 0.488 nan 8.270 nan 0.000 0.446 87 G N 2.196 111.031 108.800 0.059 0.000 2.453 87 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.215 87 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.215 87 G C 1.542 176.457 174.900 0.025 0.000 1.201 87 G CA 0.512 45.653 45.100 0.068 0.000 0.784 87 G HN 0.127 nan 8.290 nan 0.000 0.545 88 L N -0.062 121.142 121.223 -0.032 0.000 2.127 88 L HA -0.076 4.264 4.340 -0.000 0.000 0.211 88 L C 3.143 179.943 176.870 -0.118 0.000 1.089 88 L CA 0.787 55.594 54.840 -0.054 0.000 0.757 88 L CB -0.385 41.654 42.059 -0.033 0.000 0.899 88 L HN 0.042 nan 8.230 nan 0.000 0.434 89 R N -0.600 119.753 120.500 -0.245 0.000 2.066 89 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 89 R C 2.250 178.427 176.300 -0.205 0.000 1.131 89 R CA 1.246 57.164 56.100 -0.303 0.000 0.955 89 R CB -0.912 29.094 30.300 -0.490 0.000 0.851 89 R HN 0.494 nan 8.270 nan 0.000 0.432 90 H N -0.184 118.820 119.070 -0.111 0.000 2.421 90 H HA -0.064 4.492 4.556 -0.000 0.000 0.298 90 H C 2.081 177.378 175.328 -0.051 0.000 1.087 90 H CA 1.303 57.311 56.048 -0.066 0.000 1.330 90 H CB 0.116 29.848 29.762 -0.050 0.000 1.388 90 H HN 0.122 nan 8.280 nan 0.000 0.526 91 R N 0.793 121.330 120.500 0.062 0.000 2.200 91 R HA 0.029 4.369 4.340 -0.000 0.000 0.208 91 R C 1.627 177.926 176.300 -0.001 0.000 1.033 91 R CA 0.388 56.503 56.100 0.026 0.000 1.000 91 R CB 0.332 30.643 30.300 0.018 0.000 0.906 91 R HN 0.131 nan 8.270 nan 0.000 0.462 92 R N -0.698 119.786 120.500 -0.026 0.000 2.397 92 R HA 0.171 4.511 4.340 -0.000 0.000 0.241 92 R C 0.042 176.318 176.300 -0.040 0.000 0.914 92 R CA 0.487 56.567 56.100 -0.033 0.000 1.071 92 R CB 1.180 31.454 30.300 -0.043 0.000 1.116 92 R HN 0.294 nan 8.270 nan 0.000 0.524 93 G N 2.298 111.070 108.800 -0.047 0.000 2.363 93 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.286 93 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.286 93 G C -0.347 174.515 174.900 -0.062 0.000 0.975 93 G CA 0.301 45.372 45.100 -0.048 0.000 1.309 93 G HN 0.166 nan 8.290 nan 0.000 0.491 94 L N 0.464 121.627 121.223 -0.100 0.000 2.502 94 L HA 0.609 4.949 4.340 -0.000 0.000 0.253 94 L C -2.143 174.648 176.870 -0.130 0.000 1.070 94 L CA -2.653 52.133 54.840 -0.091 0.000 0.871 94 L CB 2.463 44.478 42.059 -0.075 0.000 1.487 94 L HN 0.002 nan 8.230 nan 0.000 0.408 95 P HA 0.022 nan 4.420 nan 0.000 0.268 95 P C 0.270 177.491 177.300 -0.132 0.000 1.204 95 P CA -0.016 63.028 63.100 -0.093 0.000 0.768 95 P CB 1.293 32.971 31.700 -0.036 0.000 0.842 96 V N 4.358 124.172 119.914 -0.167 0.000 2.825 96 V HA -0.008 4.112 4.120 -0.000 0.000 0.246 96 V C 1.976 178.063 176.094 -0.012 0.000 1.068 96 V CA 1.364 63.548 62.300 -0.194 0.000 1.088 96 V CB -0.736 30.930 31.823 -0.262 0.000 0.733 96 V HN 0.516 nan 8.190 nan 0.000 0.468 97 R N 0.465 120.972 120.500 0.011 0.000 2.449 97 R HA 0.372 4.712 4.340 -0.000 0.000 0.262 97 R C 1.477 177.819 176.300 0.070 0.000 1.006 97 R CA 0.681 56.814 56.100 0.055 0.000 1.104 97 R CB 0.238 30.557 30.300 0.031 0.000 1.206 97 R HN 0.531 nan 8.270 nan 0.000 0.538 98 G N 0.514 109.373 108.800 0.099 0.000 2.313 98 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.215 98 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.215 98 G C 0.006 174.939 174.900 0.055 0.000 1.023 98 G CA -0.582 44.570 45.100 0.087 0.000 0.626 98 G HN 0.356 nan 8.290 nan 0.000 0.503 99 Q N 1.912 121.733 119.800 0.036 0.000 2.342 99 Q HA 0.354 4.694 4.340 -0.000 0.000 0.330 99 Q C 1.101 177.115 176.000 0.023 0.000 1.117 99 Q CA 0.942 56.758 55.803 0.022 0.000 1.010 99 Q CB 0.150 28.895 28.738 0.012 0.000 1.204 99 Q HN 0.878 nan 8.270 nan 0.000 0.400 100 R N 0.321 120.831 120.500 0.017 0.000 2.697 100 R HA 0.051 4.391 4.340 -0.000 0.000 0.265 100 R C 0.426 176.734 176.300 0.013 0.000 1.009 100 R CA 0.777 56.887 56.100 0.016 0.000 1.099 100 R CB -0.078 30.228 30.300 0.011 0.000 0.965 100 R HN 0.823 nan 8.270 nan 0.000 0.428 101 T N -2.785 111.778 114.554 0.014 0.000 3.004 101 T HA 0.089 4.439 4.350 -0.000 0.000 0.266 101 T C 1.351 176.055 174.700 0.008 0.000 0.986 101 T CA -0.440 61.666 62.100 0.010 0.000 0.902 101 T CB 0.133 69.009 68.868 0.013 0.000 1.118 101 T HN 0.668 nan 8.240 nan 0.000 0.522 102 K N 2.202 122.608 120.400 0.009 0.000 2.152 102 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 102 K C 0.283 176.886 176.600 0.005 0.000 1.048 102 K CA 1.647 57.938 56.287 0.007 0.000 0.933 102 K CB -0.104 32.400 32.500 0.006 0.000 0.721 102 K HN 0.671 nan 8.250 nan 0.000 0.447 103 T N -2.691 111.866 114.554 0.004 0.000 2.769 103 T HA 0.200 4.550 4.350 -0.000 0.000 0.306 103 T C -0.941 173.760 174.700 0.002 0.000 1.400 103 T CA -1.007 61.095 62.100 0.003 0.000 1.007 103 T CB 1.002 69.872 68.868 0.003 0.000 1.392 103 T HN 0.155 nan 8.240 nan 0.000 0.500 104 N N 0.104 118.804 118.700 0.001 0.000 2.641 104 N HA -0.138 4.602 4.740 -0.000 0.000 0.267 104 N C 0.019 175.529 175.510 -0.000 0.000 1.087 104 N CA 0.855 53.906 53.050 0.001 0.000 0.731 104 N CB -1.161 37.327 38.487 0.002 0.000 0.886 104 N HN 1.185 nan 8.380 nan 0.000 0.547 105 A N 0.312 123.131 122.820 -0.002 0.000 2.568 105 A HA 0.232 4.552 4.320 -0.000 0.000 0.287 105 A C 1.606 179.185 177.584 -0.008 0.000 0.967 105 A CA -0.370 51.663 52.037 -0.006 0.000 1.004 105 A CB 0.495 19.490 19.000 -0.008 0.000 1.233 105 A HN 0.179 nan 8.150 nan 0.000 0.513 106 R N 0.266 120.763 120.500 -0.005 0.000 2.096 106 R HA -0.121 4.219 4.340 -0.000 0.000 0.240 106 R C 1.834 178.131 176.300 -0.005 0.000 1.139 106 R CA 2.273 58.370 56.100 -0.004 0.000 0.952 106 R CB -1.105 29.194 30.300 -0.002 0.000 0.854 106 R HN 0.552 nan 8.270 nan 0.000 0.436 107 T N 0.436 114.987 114.554 -0.005 0.000 2.580 107 T HA -0.217 4.133 4.350 -0.000 0.000 0.265 107 T C 1.881 176.576 174.700 -0.008 0.000 1.063 107 T CA 2.011 64.108 62.100 -0.004 0.000 1.170 107 T CB -0.234 68.633 68.868 -0.002 0.000 0.863 107 T HN 0.125 nan 8.240 nan 0.000 0.418 108 R N 0.877 121.367 120.500 -0.017 0.000 2.235 108 R HA 0.165 4.505 4.340 -0.000 0.000 0.213 108 R C 2.092 178.376 176.300 -0.027 0.000 1.059 108 R CA 1.183 57.266 56.100 -0.029 0.000 0.997 108 R CB -0.079 30.190 30.300 -0.051 0.000 0.884 108 R HN 0.320 nan 8.270 nan 0.000 0.462 109 K N -1.515 118.873 120.400 -0.019 0.000 2.190 109 K HA 0.208 4.528 4.320 -0.000 0.000 0.202 109 K C -0.226 176.368 176.600 -0.011 0.000 1.045 109 K CA 0.809 57.086 56.287 -0.016 0.000 0.976 109 K CB 0.429 32.921 32.500 -0.013 0.000 0.849 109 K HN 0.239 nan 8.250 nan 0.000 0.468 110 G N 1.432 110.228 108.800 -0.008 0.000 2.650 110 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.686 110 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.686 110 G C -2.853 172.044 174.900 -0.004 0.000 1.205 110 G CA -1.081 44.016 45.100 -0.005 0.000 0.781 110 G HN -0.019 nan 8.290 nan 0.000 0.648 111 P HA 0.180 nan 4.420 nan 0.000 0.266 111 P C 0.346 177.645 177.300 -0.002 0.000 1.180 111 P CA 0.183 63.282 63.100 -0.002 0.000 0.765 111 P CB 0.319 32.018 31.700 -0.001 0.000 0.806 112 R N 2.083 122.582 120.500 -0.001 0.000 2.598 112 R HA 0.511 4.851 4.340 -0.000 0.000 0.279 112 R C -0.096 176.204 176.300 -0.001 0.000 0.984 112 R CA -0.559 55.541 56.100 -0.001 0.000 0.999 112 R CB 1.425 31.724 30.300 -0.001 0.000 1.114 112 R HN 0.370 nan 8.270 nan 0.000 0.493 113 K N 0.521 120.920 120.400 -0.001 0.000 2.826 113 K HA 0.227 4.547 4.320 -0.000 0.000 0.195 113 K C -1.480 175.120 176.600 -0.001 0.000 1.516 113 K CA -0.384 55.903 56.287 -0.001 0.000 1.213 113 K CB -1.037 31.462 32.500 -0.001 0.000 1.762 113 K HN 0.531 nan 8.250 nan 0.000 0.583 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 114 P CB 0.000 31.700 31.700 -0.000 0.000 0.726