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 2vhp_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 0.000 177.600 177.584 0.026 0.000 1.274 1 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1 A CB 0.000 19.016 19.000 0.027 0.000 0.831 2 R N -0.967 119.547 120.500 0.023 0.000 2.094 2 R HA 0.296 4.636 4.340 -0.000 0.000 0.214 2 R C 0.709 177.025 176.300 0.027 0.000 1.174 2 R CA 1.670 57.783 56.100 0.022 0.000 0.919 2 R CB -0.380 29.930 30.300 0.016 0.000 0.795 2 R HN 0.855 nan 8.270 nan 0.000 0.465 3 I N -2.391 118.194 120.570 0.026 0.000 3.885 3 I HA -0.407 3.763 4.170 -0.000 0.000 0.148 3 I C 0.890 177.026 176.117 0.032 0.000 0.422 3 I CA 1.158 62.477 61.300 0.032 0.000 1.251 3 I CB -0.781 37.243 38.000 0.039 0.000 1.122 3 I HN 0.569 nan 8.210 nan 0.000 0.214 4 A N -1.254 121.581 122.820 0.025 0.000 1.827 4 A HA 0.662 4.982 4.320 -0.000 0.000 0.196 4 A C 1.072 178.655 177.584 -0.002 0.000 1.833 4 A CA 1.450 53.496 52.037 0.015 0.000 1.363 4 A CB 0.695 19.710 19.000 0.024 0.000 1.439 4 A HN 1.226 nan 8.150 nan 0.000 0.391 5 G N -0.157 108.644 108.800 0.002 0.000 1.695 5 G HA2 0.008 3.968 3.960 -0.000 0.000 0.089 5 G HA3 0.008 3.968 3.960 -0.000 0.000 0.089 5 G C 0.544 175.442 174.900 -0.002 0.000 1.061 5 G CA 0.095 45.191 45.100 -0.007 0.000 1.207 5 G HN 0.400 nan 8.290 nan 0.000 0.389 6 I N 3.045 123.608 120.570 -0.012 0.000 2.454 6 I HA 0.033 4.203 4.170 -0.000 0.000 0.254 6 I C 1.106 177.236 176.117 0.023 0.000 1.156 6 I CA 0.625 61.925 61.300 -0.000 0.000 1.433 6 I CB -0.321 37.670 38.000 -0.014 0.000 1.082 6 I HN 0.265 nan 8.210 nan 0.000 0.432 7 N N 3.009 121.728 118.700 0.031 0.000 2.466 7 N HA 0.146 4.886 4.740 -0.000 0.000 0.263 7 N C -0.211 175.330 175.510 0.053 0.000 1.178 7 N CA 0.035 53.124 53.050 0.065 0.000 0.983 7 N CB 0.166 38.710 38.487 0.094 0.000 1.331 7 N HN 0.325 nan 8.380 nan 0.000 0.500 8 I N -0.094 120.505 120.570 0.048 0.000 2.304 8 I HA 0.456 4.626 4.170 -0.000 0.000 0.291 8 I C -2.300 173.844 176.117 0.045 0.000 1.018 8 I CA -2.032 59.293 61.300 0.041 0.000 1.260 8 I CB 1.299 39.318 38.000 0.032 0.000 1.390 8 I HN 0.096 nan 8.210 nan 0.000 0.475 9 P HA 0.458 nan 4.420 nan 0.000 0.202 9 P C -1.477 175.852 177.300 0.050 0.000 1.871 9 P CA -0.090 63.037 63.100 0.045 0.000 1.068 9 P CB 0.427 32.153 31.700 0.044 0.000 1.818 10 D N 0.180 120.614 120.400 0.056 0.000 2.278 10 D HA 0.258 4.898 4.640 -0.000 0.000 0.245 10 D C -0.018 176.362 176.300 0.134 0.000 1.052 10 D CA -0.086 53.961 54.000 0.077 0.000 0.834 10 D CB 0.546 41.379 40.800 0.055 0.000 1.194 10 D HN 0.184 nan 8.370 nan 0.000 0.481 11 H N 1.152 120.218 119.070 -0.006 0.000 2.847 11 H HA -0.182 4.374 4.556 -0.000 0.000 0.336 11 H C -0.936 174.372 175.328 -0.033 0.000 1.221 11 H CA 0.812 56.847 56.048 -0.022 0.000 1.162 11 H CB -0.645 29.104 29.762 -0.023 0.000 1.566 11 H HN 0.334 nan 8.280 nan 0.000 0.430 12 K N 1.435 121.777 120.400 -0.096 0.000 2.583 12 K HA 0.162 4.482 4.320 -0.000 0.000 0.260 12 K C -0.708 175.857 176.600 -0.059 0.000 0.931 12 K CA -0.816 55.383 56.287 -0.145 0.000 0.849 12 K CB 1.352 33.813 32.500 -0.064 0.000 1.347 12 K HN 0.475 nan 8.250 nan 0.000 0.425 13 H N 1.105 120.129 119.070 -0.077 0.000 3.192 13 H HA -0.220 4.336 4.556 -0.000 0.000 0.304 13 H C 1.404 176.717 175.328 -0.026 0.000 0.961 13 H CA 0.838 56.857 56.048 -0.048 0.000 1.342 13 H CB 0.861 30.597 29.762 -0.044 0.000 1.242 13 H HN 0.778 nan 8.280 nan 0.000 0.583 14 A N 3.983 126.896 122.820 0.155 0.000 1.917 14 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 14 A C 2.393 180.005 177.584 0.046 0.000 1.182 14 A CA 1.984 54.067 52.037 0.075 0.000 0.633 14 A CB -0.611 18.424 19.000 0.059 0.000 0.819 14 A HN 0.556 nan 8.150 nan 0.000 0.448 15 V N -0.896 119.036 119.914 0.030 0.000 2.626 15 V HA -0.187 3.933 4.120 -0.000 0.000 0.252 15 V C 2.145 178.245 176.094 0.009 0.000 1.067 15 V CA 1.879 64.180 62.300 0.002 0.000 1.081 15 V CB -0.757 31.047 31.823 -0.032 0.000 0.686 15 V HN 0.551 nan 8.190 nan 0.000 0.468 16 I N 0.375 120.964 120.570 0.032 0.000 3.265 16 I HA 0.167 4.337 4.170 -0.000 0.000 0.282 16 I C 2.405 178.534 176.117 0.021 0.000 1.207 16 I CA 0.822 62.135 61.300 0.021 0.000 1.449 16 I CB -0.248 37.769 38.000 0.029 0.000 1.121 16 I HN 0.185 nan 8.210 nan 0.000 0.442 17 A N 0.500 123.340 122.820 0.034 0.000 2.259 17 A HA -0.071 4.249 4.320 -0.000 0.000 0.212 17 A C 2.087 179.690 177.584 0.031 0.000 1.178 17 A CA 1.215 53.272 52.037 0.033 0.000 0.734 17 A CB -0.391 18.634 19.000 0.042 0.000 0.774 17 A HN 0.492 nan 8.150 nan 0.000 0.481 18 L N -1.771 119.466 121.223 0.023 0.000 2.519 18 L HA -0.001 4.339 4.340 -0.000 0.000 0.194 18 L C 2.709 179.586 176.870 0.010 0.000 1.072 18 L CA 1.299 56.150 54.840 0.019 0.000 0.845 18 L CB -0.254 41.812 42.059 0.012 0.000 1.138 18 L HN 0.464 nan 8.230 nan 0.000 0.487 19 T N -2.386 112.166 114.554 -0.004 0.000 2.699 19 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 19 T C 1.822 176.500 174.700 -0.036 0.000 1.036 19 T CA 1.737 63.824 62.100 -0.022 0.000 1.147 19 T CB -0.711 68.139 68.868 -0.030 0.000 0.862 19 T HN 0.217 nan 8.240 nan 0.000 0.446 20 S N 1.271 116.953 115.700 -0.029 0.000 2.465 20 S HA 0.103 4.573 4.470 -0.000 0.000 0.241 20 S C 0.962 175.551 174.600 -0.019 0.000 1.000 20 S CA 0.443 58.610 58.200 -0.055 0.000 0.964 20 S CB -0.736 62.453 63.200 -0.018 0.000 0.763 20 S HN 0.554 nan 8.310 nan 0.000 0.512 21 I N 2.302 122.902 120.570 0.050 0.000 2.270 21 I HA 0.057 4.227 4.170 -0.000 0.000 0.294 21 I C 0.758 176.988 176.117 0.187 0.000 1.164 21 I CA -0.349 61.042 61.300 0.152 0.000 1.680 21 I CB -0.744 37.318 38.000 0.103 0.000 1.494 21 I HN 0.132 nan 8.210 nan 0.000 0.767 22 Y N 3.667 123.970 120.300 0.005 0.000 2.418 22 Y HA -0.453 4.097 4.550 -0.000 0.000 0.182 22 Y C 2.544 178.445 175.900 0.002 0.000 1.281 22 Y CA 2.116 60.219 58.100 0.004 0.000 0.917 22 Y CB -1.839 36.625 38.460 0.006 0.000 0.583 22 Y HN 0.548 nan 8.280 nan 0.000 0.613 23 G N -0.216 108.697 108.800 0.189 0.000 2.562 23 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.223 23 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.223 23 G C 0.626 175.558 174.900 0.053 0.000 1.102 23 G CA 1.420 46.581 45.100 0.101 0.000 0.742 23 G HN 0.631 nan 8.290 nan 0.000 0.587 24 V N -2.437 117.501 119.914 0.041 0.000 2.850 24 V HA 0.948 5.068 4.120 -0.000 0.000 0.315 24 V C 0.347 176.430 176.094 -0.019 0.000 1.064 24 V CA -0.185 62.113 62.300 -0.002 0.000 0.979 24 V CB 1.635 33.456 31.823 -0.002 0.000 1.039 24 V HN 0.353 nan 8.190 nan 0.000 0.452 25 G N 1.789 110.567 108.800 -0.036 0.000 2.816 25 G HA2 0.438 4.398 3.960 -0.000 0.000 0.288 25 G HA3 0.438 4.398 3.960 -0.000 0.000 0.288 25 G C -0.013 174.862 174.900 -0.042 0.000 1.334 25 G CA -0.664 44.411 45.100 -0.040 0.000 0.978 25 G HN 0.831 nan 8.290 nan 0.000 0.493 26 K N -0.860 119.516 120.400 -0.040 0.000 2.113 26 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 26 K C 2.443 179.020 176.600 -0.039 0.000 1.047 26 K CA 2.048 58.313 56.287 -0.037 0.000 0.928 26 K CB -0.169 32.310 32.500 -0.034 0.000 0.716 26 K HN 0.412 nan 8.250 nan 0.000 0.446 27 T N 0.607 115.135 114.554 -0.042 0.000 2.937 27 T HA 0.002 4.352 4.350 -0.000 0.000 0.260 27 T C 0.932 175.596 174.700 -0.060 0.000 1.051 27 T CA 0.602 62.674 62.100 -0.047 0.000 1.141 27 T CB 0.077 68.918 68.868 -0.046 0.000 0.879 27 T HN 0.121 nan 8.240 nan 0.000 0.459 28 R N 1.751 122.211 120.500 -0.067 0.000 4.138 28 R HA 0.438 4.778 4.340 -0.000 0.000 0.206 28 R C 0.079 176.341 176.300 -0.062 0.000 1.667 28 R CA -0.018 56.030 56.100 -0.087 0.000 1.481 28 R CB 0.006 30.242 30.300 -0.106 0.000 1.388 28 R HN 0.166 nan 8.270 nan 0.000 0.776 29 S N -0.499 115.171 115.700 -0.051 0.000 1.946 29 S HA -0.026 4.444 4.470 -0.000 0.000 0.223 29 S C 1.161 175.742 174.600 -0.031 0.000 0.832 29 S CA -0.365 57.815 58.200 -0.034 0.000 1.453 29 S CB 0.171 63.355 63.200 -0.027 0.000 0.947 29 S HN 0.400 nan 8.310 nan 0.000 0.408 30 K N 1.918 122.296 120.400 -0.037 0.000 2.284 30 K HA 0.351 4.671 4.320 -0.000 0.000 0.198 30 K C 1.608 178.187 176.600 -0.035 0.000 1.048 30 K CA 0.953 57.219 56.287 -0.036 0.000 0.987 30 K CB -0.041 32.436 32.500 -0.039 0.000 0.800 30 K HN 0.264 nan 8.250 nan 0.000 0.486 31 A N 0.355 123.149 122.820 -0.043 0.000 2.238 31 A HA 0.156 4.476 4.320 -0.000 0.000 0.210 31 A C 1.634 179.188 177.584 -0.050 0.000 1.179 31 A CA 0.223 52.232 52.037 -0.047 0.000 0.827 31 A CB -0.105 18.859 19.000 -0.060 0.000 0.856 31 A HN 0.408 nan 8.150 nan 0.000 0.488 32 I N -2.126 118.416 120.570 -0.047 0.000 3.883 32 I HA 0.199 4.369 4.170 -0.000 0.000 0.305 32 I C 1.859 177.972 176.117 -0.007 0.000 1.247 32 I CA 0.223 61.503 61.300 -0.034 0.000 1.350 32 I CB 0.278 38.246 38.000 -0.053 0.000 1.194 32 I HN 0.331 nan 8.210 nan 0.000 0.441 33 L N 0.765 121.982 121.223 -0.010 0.000 2.013 33 L HA 0.017 4.357 4.340 -0.000 0.000 0.204 33 L C 2.646 179.515 176.870 -0.001 0.000 1.081 33 L CA 1.654 56.494 54.840 -0.001 0.000 0.751 33 L CB -0.395 41.662 42.059 -0.003 0.000 0.901 33 L HN 0.221 nan 8.230 nan 0.000 0.440 34 A N -0.161 122.653 122.820 -0.010 0.000 2.054 34 A HA -0.304 4.016 4.320 -0.000 0.000 0.223 34 A C 2.228 179.811 177.584 -0.002 0.000 1.169 34 A CA 2.143 54.174 52.037 -0.010 0.000 0.655 34 A CB -0.921 18.069 19.000 -0.017 0.000 0.812 34 A HN 0.644 nan 8.150 nan 0.000 0.462 35 A N -0.289 122.532 122.820 0.001 0.000 1.831 35 A HA 0.427 4.747 4.320 -0.000 0.000 0.213 35 A C 2.039 179.633 177.584 0.017 0.000 1.223 35 A CA 1.168 53.211 52.037 0.010 0.000 0.604 35 A CB -1.102 17.906 19.000 0.013 0.000 0.878 35 A HN 1.283 nan 8.150 nan 0.000 0.450 36 A N -0.815 122.018 122.820 0.023 0.000 2.626 36 A HA 0.419 4.739 4.320 -0.000 0.000 0.238 36 A C 1.464 179.062 177.584 0.024 0.000 1.641 36 A CA 1.090 53.145 52.037 0.030 0.000 1.449 36 A CB -1.781 17.243 19.000 0.040 0.000 0.888 36 A HN 2.084 nan 8.150 nan 0.000 0.628 37 G N -1.275 107.536 108.800 0.019 0.000 2.194 37 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.236 37 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.236 37 G C -0.007 174.902 174.900 0.015 0.000 0.987 37 G CA 0.190 45.300 45.100 0.016 0.000 0.635 37 G HN 0.544 nan 8.290 nan 0.000 0.520 38 I N 0.405 120.984 120.570 0.014 0.000 3.002 38 I HA 0.747 4.917 4.170 -0.000 0.000 0.310 38 I C 0.578 176.701 176.117 0.009 0.000 1.087 38 I CA -0.918 60.390 61.300 0.014 0.000 1.017 38 I CB 1.536 39.547 38.000 0.018 0.000 1.226 38 I HN 0.332 nan 8.210 nan 0.000 0.443 39 A N 2.328 125.153 122.820 0.008 0.000 2.350 39 A HA 0.298 4.618 4.320 -0.000 0.000 0.293 39 A C 1.107 178.688 177.584 -0.006 0.000 1.231 39 A CA -0.279 51.758 52.037 -0.000 0.000 0.883 39 A CB -0.164 18.837 19.000 0.002 0.000 1.133 39 A HN 0.864 nan 8.150 nan 0.000 0.533 40 E N 2.309 122.498 120.200 -0.018 0.000 2.130 40 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 40 E C 0.596 177.159 176.600 -0.062 0.000 0.998 40 E CA 1.929 58.310 56.400 -0.032 0.000 0.806 40 E CB -0.134 29.544 29.700 -0.038 0.000 0.738 40 E HN 0.598 nan 8.360 nan 0.000 0.459 41 D N 0.431 120.790 120.400 -0.069 0.000 2.182 41 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 41 D C 1.282 177.527 176.300 -0.092 0.000 0.986 41 D CA 1.541 55.473 54.000 -0.112 0.000 0.847 41 D CB -0.057 40.702 40.800 -0.068 0.000 0.942 41 D HN 0.328 nan 8.370 nan 0.000 0.467 42 V N -2.326 117.586 119.914 -0.004 0.000 3.871 42 V HA 0.374 4.494 4.120 -0.000 0.000 0.274 42 V C 0.443 176.622 176.094 0.142 0.000 1.104 42 V CA -0.723 61.619 62.300 0.069 0.000 0.852 42 V CB 0.727 32.578 31.823 0.047 0.000 1.222 42 V HN -0.266 nan 8.190 nan 0.000 0.420 43 K N -0.444 120.024 120.400 0.115 0.000 2.221 43 K HA 0.534 4.854 4.320 -0.000 0.000 0.243 43 K C 0.486 177.133 176.600 0.078 0.000 0.968 43 K CA -0.197 56.153 56.287 0.105 0.000 0.846 43 K CB 1.872 34.419 32.500 0.077 0.000 1.141 43 K HN 0.726 nan 8.250 nan 0.000 0.434 44 I N -2.048 118.569 120.570 0.077 0.000 3.578 44 I HA 0.065 4.235 4.170 -0.000 0.000 0.295 44 I C 0.425 176.585 176.117 0.071 0.000 1.280 44 I CA 0.601 61.941 61.300 0.067 0.000 1.347 44 I CB 0.582 38.619 38.000 0.063 0.000 1.051 44 I HN 0.134 nan 8.210 nan 0.000 0.460 45 S N 1.553 117.311 115.700 0.096 0.000 2.945 45 S HA 0.288 4.758 4.470 -0.000 0.000 0.227 45 S C 0.653 175.290 174.600 0.062 0.000 1.353 45 S CA 0.283 58.535 58.200 0.087 0.000 1.236 45 S CB -0.584 62.706 63.200 0.150 0.000 1.069 45 S HN 0.791 nan 8.310 nan 0.000 0.509 46 E N 0.163 120.392 120.200 0.048 0.000 2.370 46 E HA 0.081 4.430 4.350 -0.000 0.000 0.195 46 E C 0.303 176.921 176.600 0.030 0.000 1.001 46 E CA -0.369 56.054 56.400 0.038 0.000 1.531 46 E CB -0.517 29.209 29.700 0.043 0.000 2.982 46 E HN 0.436 nan 8.360 nan 0.000 1.057 47 L N 0.410 121.653 121.223 0.032 0.000 2.456 47 L HA 0.685 5.025 4.340 -0.000 0.000 0.257 47 L C 0.457 177.340 176.870 0.022 0.000 1.162 47 L CA -0.695 54.161 54.840 0.026 0.000 0.808 47 L CB 1.461 43.537 42.059 0.029 0.000 1.136 47 L HN 0.097 nan 8.230 nan 0.000 0.466 48 S N 0.182 115.893 115.700 0.018 0.000 2.592 48 S HA 0.094 4.564 4.470 -0.000 0.000 0.271 48 S C 0.611 175.221 174.600 0.016 0.000 1.326 48 S CA -0.277 57.932 58.200 0.015 0.000 1.024 48 S CB 1.013 64.221 63.200 0.013 0.000 0.921 48 S HN 0.835 nan 8.310 nan 0.000 0.527 49 E N 2.161 122.370 120.200 0.014 0.000 2.438 49 E HA 0.204 4.554 4.350 -0.000 0.000 0.192 49 E C 1.046 177.654 176.600 0.013 0.000 1.110 49 E CA 0.473 56.881 56.400 0.014 0.000 0.893 49 E CB -0.322 29.385 29.700 0.012 0.000 0.990 49 E HN 0.747 nan 8.360 nan 0.000 0.490 50 G N -0.994 107.814 108.800 0.013 0.000 3.342 50 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.252 50 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.252 50 G C 0.961 175.870 174.900 0.015 0.000 1.011 50 G CA -0.148 44.960 45.100 0.013 0.000 0.869 50 G HN 0.118 nan 8.290 nan 0.000 0.514 51 Q N -0.457 119.353 119.800 0.016 0.000 2.350 51 Q HA 0.232 4.572 4.340 -0.000 0.000 0.225 51 Q C 1.982 177.994 176.000 0.021 0.000 0.878 51 Q CA 0.034 55.848 55.803 0.018 0.000 0.935 51 Q CB 0.560 29.309 28.738 0.018 0.000 1.099 51 Q HN 0.481 nan 8.270 nan 0.000 0.527 52 I N 0.121 120.704 120.570 0.022 0.000 2.585 52 I HA -0.083 4.087 4.170 -0.000 0.000 0.254 52 I C 1.562 177.694 176.117 0.025 0.000 1.129 52 I CA 1.366 62.681 61.300 0.025 0.000 1.455 52 I CB 0.181 38.197 38.000 0.026 0.000 1.111 52 I HN -0.028 nan 8.210 nan 0.000 0.433 53 D N 0.185 120.597 120.400 0.022 0.000 2.371 53 D HA -0.133 4.507 4.640 -0.000 0.000 0.221 53 D C 1.939 178.252 176.300 0.022 0.000 0.986 53 D CA 1.429 55.441 54.000 0.021 0.000 0.899 53 D CB 0.213 41.023 40.800 0.017 0.000 0.902 53 D HN 0.586 nan 8.370 nan 0.000 0.530 54 T N -1.674 112.894 114.554 0.022 0.000 2.857 54 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 54 T C 2.372 177.090 174.700 0.031 0.000 1.048 54 T CA 0.449 62.563 62.100 0.024 0.000 1.139 54 T CB -0.432 68.449 68.868 0.022 0.000 0.874 54 T HN 0.123 nan 8.240 nan 0.000 0.455 55 L N 0.058 121.300 121.223 0.032 0.000 2.056 55 L HA 0.132 4.472 4.340 -0.000 0.000 0.207 55 L C 3.168 180.065 176.870 0.045 0.000 1.078 55 L CA 1.160 56.023 54.840 0.038 0.000 0.749 55 L CB -0.681 41.398 42.059 0.034 0.000 0.901 55 L HN 0.144 nan 8.230 nan 0.000 0.433 56 R N 0.138 120.661 120.500 0.038 0.000 2.293 56 R HA -0.182 4.158 4.340 -0.000 0.000 0.219 56 R C 1.757 178.082 176.300 0.041 0.000 1.091 56 R CA 1.282 57.406 56.100 0.039 0.000 1.004 56 R CB -0.069 30.249 30.300 0.030 0.000 0.865 56 R HN 0.386 nan 8.270 nan 0.000 0.469 57 D N 0.154 120.577 120.400 0.039 0.000 2.202 57 D HA -0.149 4.491 4.640 -0.000 0.000 0.214 57 D C 1.708 178.039 176.300 0.052 0.000 0.967 57 D CA 0.994 55.015 54.000 0.035 0.000 0.871 57 D CB 0.008 40.823 40.800 0.025 0.000 1.020 57 D HN -0.011 nan 8.370 nan 0.000 0.474 58 E N 0.390 120.633 120.200 0.071 0.000 2.058 58 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 58 E C 1.938 178.660 176.600 0.204 0.000 0.997 58 E CA 0.991 57.461 56.400 0.116 0.000 0.801 58 E CB -0.800 28.965 29.700 0.108 0.000 0.746 58 E HN 0.173 nan 8.360 nan 0.000 0.450 59 V N 0.100 120.114 119.914 0.167 0.000 3.510 59 V HA 0.095 4.215 4.120 -0.000 0.000 0.270 59 V C 1.794 177.992 176.094 0.173 0.000 1.201 59 V CA 1.296 63.719 62.300 0.204 0.000 1.166 59 V CB -0.503 31.386 31.823 0.110 0.000 0.825 59 V HN 0.408 nan 8.190 nan 0.000 0.484 60 A N -0.024 122.861 122.820 0.108 0.000 1.897 60 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 60 A C 1.942 179.541 177.584 0.026 0.000 1.181 60 A CA 1.225 53.297 52.037 0.059 0.000 0.620 60 A CB -0.321 18.697 19.000 0.030 0.000 0.821 60 A HN 0.520 nan 8.150 nan 0.000 0.443 61 K N -0.833 119.550 120.400 -0.028 0.000 2.968 61 K HA 0.366 4.686 4.320 -0.000 0.000 0.249 61 K C -1.315 175.042 176.600 -0.405 0.000 1.062 61 K CA -0.041 56.129 56.287 -0.196 0.000 1.215 61 K CB -0.339 32.002 32.500 -0.265 0.000 1.097 61 K HN 0.459 nan 8.250 nan 0.000 0.462 62 F N -1.476 118.478 119.950 0.008 0.000 2.662 62 F HA 0.215 4.742 4.527 -0.000 0.000 0.312 62 F C -0.063 175.743 175.800 0.010 0.000 1.113 62 F CA -1.477 56.528 58.000 0.009 0.000 0.951 62 F CB 1.097 40.103 39.000 0.010 0.000 1.344 62 F HN -0.368 nan 8.300 nan 0.000 0.462 63 V N 2.887 122.963 119.914 0.271 0.000 2.720 63 V HA 0.198 4.318 4.120 -0.000 0.000 0.307 63 V C 0.158 176.323 176.094 0.118 0.000 1.071 63 V CA 0.028 62.414 62.300 0.144 0.000 1.199 63 V CB -0.091 31.802 31.823 0.117 0.000 0.900 63 V HN 0.650 nan 8.190 nan 0.000 0.494 64 V N 1.544 121.507 119.914 0.081 0.000 6.469 64 V HA 0.516 4.636 4.120 -0.000 0.000 0.292 64 V C 0.974 177.101 176.094 0.055 0.000 1.655 64 V CA -0.571 61.771 62.300 0.071 0.000 0.638 64 V CB 0.260 32.123 31.823 0.066 0.000 1.500 64 V HN 0.603 nan 8.190 nan 0.000 0.389 65 E N 1.846 122.068 120.200 0.037 0.000 2.029 65 E HA -0.000 4.350 4.350 -0.000 0.000 0.217 65 E C 2.025 178.621 176.600 -0.007 0.000 0.903 65 E CA 1.364 57.768 56.400 0.006 0.000 1.062 65 E CB -1.284 28.399 29.700 -0.027 0.000 0.908 65 E HN 0.804 nan 8.360 nan 0.000 0.569 66 G N 2.053 110.841 108.800 -0.021 0.000 2.599 66 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.219 66 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.219 66 G C 1.107 176.005 174.900 -0.003 0.000 1.193 66 G CA 1.767 46.856 45.100 -0.019 0.000 0.778 66 G HN 0.213 nan 8.290 nan 0.000 0.589 67 D N 0.237 120.642 120.400 0.008 0.000 2.160 67 D HA -0.171 4.469 4.640 -0.000 0.000 0.189 67 D C 2.385 178.697 176.300 0.020 0.000 1.003 67 D CA 1.041 55.050 54.000 0.016 0.000 0.846 67 D CB -0.763 40.053 40.800 0.027 0.000 0.949 67 D HN 0.315 nan 8.370 nan 0.000 0.446 68 L N 0.357 121.598 121.223 0.029 0.000 1.963 68 L HA -0.226 4.114 4.340 -0.000 0.000 0.220 68 L C 2.106 178.990 176.870 0.022 0.000 1.076 68 L CA 1.620 56.480 54.840 0.034 0.000 0.772 68 L CB -0.055 42.032 42.059 0.046 0.000 0.892 68 L HN -0.051 nan 8.230 nan 0.000 0.435 69 R N -0.340 120.169 120.500 0.016 0.000 2.357 69 R HA -0.132 4.208 4.340 -0.000 0.000 0.202 69 R C 1.931 178.230 176.300 -0.001 0.000 1.047 69 R CA 0.814 56.919 56.100 0.008 0.000 1.034 69 R CB -1.054 29.244 30.300 -0.004 0.000 0.875 69 R HN 0.481 nan 8.270 nan 0.000 0.473 70 R N 0.989 121.489 120.500 -0.000 0.000 2.052 70 R HA 0.011 4.351 4.340 -0.000 0.000 0.224 70 R C 1.087 177.383 176.300 -0.006 0.000 1.149 70 R CA 0.864 56.961 56.100 -0.005 0.000 0.962 70 R CB 0.144 30.442 30.300 -0.003 0.000 0.856 70 R HN -0.073 nan 8.270 nan 0.000 0.433 71 E N 0.475 120.675 120.200 -0.000 0.000 2.494 71 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 71 E C 1.270 177.866 176.600 -0.007 0.000 1.074 71 E CA 0.262 56.661 56.400 -0.003 0.000 0.867 71 E CB 0.252 29.955 29.700 0.005 0.000 0.924 71 E HN 0.473 nan 8.360 nan 0.000 0.502 72 I N 0.285 120.851 120.570 -0.007 0.000 3.578 72 I HA -0.104 4.066 4.170 -0.000 0.000 0.295 72 I C 1.137 177.233 176.117 -0.035 0.000 1.280 72 I CA 0.428 61.719 61.300 -0.014 0.000 1.347 72 I CB 0.395 38.395 38.000 0.000 0.000 1.051 72 I HN -0.096 nan 8.210 nan 0.000 0.460 73 S N -0.228 115.454 115.700 -0.030 0.000 2.511 73 S HA 0.239 4.709 4.470 -0.000 0.000 0.214 73 S C 1.208 175.785 174.600 -0.040 0.000 0.997 73 S CA 0.044 58.221 58.200 -0.038 0.000 0.908 73 S CB 0.411 63.595 63.200 -0.026 0.000 0.803 73 S HN 0.209 nan 8.310 nan 0.000 0.504 74 M N 2.126 121.708 119.600 -0.031 0.000 2.673 74 M HA 0.318 4.798 4.480 -0.000 0.000 0.334 74 M C 0.992 177.273 176.300 -0.032 0.000 1.211 74 M CA 0.119 55.401 55.300 -0.029 0.000 0.962 74 M CB -0.320 32.269 32.600 -0.017 0.000 1.343 74 M HN 0.400 nan 8.290 nan 0.000 0.511 75 S N -1.911 113.761 115.700 -0.047 0.000 2.741 75 S HA 0.269 4.739 4.470 -0.000 0.000 0.245 75 S C 1.566 176.104 174.600 -0.104 0.000 1.083 75 S CA -0.140 58.029 58.200 -0.052 0.000 0.873 75 S CB 0.312 63.491 63.200 -0.035 0.000 0.814 75 S HN 0.365 nan 8.310 nan 0.000 0.476 76 I N 1.744 122.218 120.570 -0.160 0.000 2.494 76 I HA 0.097 4.267 4.170 -0.000 0.000 0.250 76 I C 2.205 178.193 176.117 -0.216 0.000 1.112 76 I CA 0.739 61.847 61.300 -0.319 0.000 1.438 76 I CB 0.016 37.766 38.000 -0.417 0.000 1.111 76 I HN 0.223 nan 8.210 nan 0.000 0.431 77 K N 0.235 120.560 120.400 -0.125 0.000 2.217 77 K HA -0.126 4.194 4.320 -0.000 0.000 0.202 77 K C 2.203 178.771 176.600 -0.054 0.000 1.051 77 K CA 0.563 56.805 56.287 -0.075 0.000 0.952 77 K CB -0.039 32.431 32.500 -0.050 0.000 0.736 77 K HN 0.155 nan 8.250 nan 0.000 0.453 78 R N 1.835 122.302 120.500 -0.054 0.000 2.056 78 R HA -0.110 4.230 4.340 -0.000 0.000 0.227 78 R C 2.294 178.577 176.300 -0.029 0.000 1.149 78 R CA 1.529 57.609 56.100 -0.033 0.000 0.937 78 R CB -0.495 29.789 30.300 -0.027 0.000 0.835 78 R HN 0.216 nan 8.270 nan 0.000 0.430 79 L N 0.088 121.287 121.223 -0.040 0.000 2.265 79 L HA -0.008 4.332 4.340 -0.000 0.000 0.215 79 L C 2.361 179.233 176.870 0.003 0.000 1.117 79 L CA 1.777 56.610 54.840 -0.012 0.000 0.782 79 L CB -0.933 41.124 42.059 -0.002 0.000 0.914 79 L HN 0.239 nan 8.230 nan 0.000 0.441 80 M N 0.761 120.348 119.600 -0.021 0.000 2.299 80 M HA -0.037 4.443 4.480 -0.000 0.000 0.264 80 M C 1.480 177.784 176.300 0.008 0.000 1.095 80 M CA 1.898 57.203 55.300 0.008 0.000 1.165 80 M CB -0.287 32.312 32.600 -0.003 0.000 1.349 80 M HN 0.512 nan 8.290 nan 0.000 0.446 81 D N 0.516 120.914 120.400 -0.004 0.000 2.340 81 D HA -0.041 4.599 4.640 -0.000 0.000 0.220 81 D C 1.777 178.079 176.300 0.003 0.000 1.039 81 D CA 0.328 54.328 54.000 -0.000 0.000 0.866 81 D CB -0.648 40.148 40.800 -0.005 0.000 0.913 81 D HN 0.460 nan 8.370 nan 0.000 0.523 82 L N -0.197 121.029 121.223 0.005 0.000 2.209 82 L HA 0.188 4.528 4.340 -0.000 0.000 0.207 82 L C 1.592 178.473 176.870 0.018 0.000 1.094 82 L CA 1.177 56.023 54.840 0.011 0.000 0.790 82 L CB -0.030 42.036 42.059 0.011 0.000 0.932 82 L HN 0.419 nan 8.230 nan 0.000 0.447 83 G N -1.183 107.631 108.800 0.023 0.000 2.159 83 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.170 83 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.170 83 G C 0.318 175.244 174.900 0.044 0.000 1.007 83 G CA -0.068 45.050 45.100 0.029 0.000 0.672 83 G HN 0.403 nan 8.290 nan 0.000 0.507 84 C N -1.726 117.607 119.300 0.055 0.000 2.705 84 C HA 0.711 5.171 4.460 -0.000 0.000 0.311 84 C C 1.776 176.834 174.990 0.113 0.000 1.576 84 C CA 0.125 59.194 59.018 0.087 0.000 2.161 84 C CB -0.195 27.599 27.740 0.091 0.000 2.032 84 C HN 0.738 nan 8.230 nan 0.000 0.616 85 Y N 0.710 121.024 120.300 0.023 0.000 2.457 85 Y HA 0.144 4.694 4.550 -0.000 0.000 0.292 85 Y C 2.622 178.534 175.900 0.021 0.000 1.125 85 Y CA 1.271 59.381 58.100 0.018 0.000 1.254 85 Y CB -0.278 38.188 38.460 0.010 0.000 1.012 85 Y HN 0.574 nan 8.280 nan 0.000 0.555 86 R N -0.292 120.225 120.500 0.027 0.000 2.066 86 R HA 0.034 4.374 4.340 -0.000 0.000 0.224 86 R C 2.640 178.955 176.300 0.024 0.000 1.122 86 R CA 0.968 57.050 56.100 -0.029 0.000 0.974 86 R CB -0.879 29.483 30.300 0.103 0.000 0.871 86 R HN 0.446 nan 8.270 nan 0.000 0.435 87 G N 1.691 110.533 108.800 0.070 0.000 2.476 87 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 87 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 87 G C 1.433 176.356 174.900 0.038 0.000 1.164 87 G CA 0.707 45.855 45.100 0.081 0.000 0.768 87 G HN 0.127 nan 8.290 nan 0.000 0.560 88 L N -0.259 120.944 121.223 -0.034 0.000 2.191 88 L HA 0.022 4.362 4.340 -0.000 0.000 0.212 88 L C 2.850 179.620 176.870 -0.166 0.000 1.103 88 L CA 0.474 55.265 54.840 -0.080 0.000 0.769 88 L CB -0.181 41.829 42.059 -0.081 0.000 0.908 88 L HN 0.086 nan 8.230 nan 0.000 0.438 89 R N -0.988 119.348 120.500 -0.274 0.000 2.323 89 R HA -0.011 4.329 4.340 -0.000 0.000 0.198 89 R C 1.125 177.219 176.300 -0.343 0.000 0.988 89 R CA 0.595 56.483 56.100 -0.353 0.000 1.041 89 R CB -0.158 29.863 30.300 -0.466 0.000 0.926 89 R HN 0.494 nan 8.270 nan 0.000 0.476 90 H N -0.886 118.123 119.070 -0.101 0.000 2.755 90 H HA 0.100 4.656 4.556 -0.000 0.000 0.273 90 H C 1.446 176.745 175.328 -0.048 0.000 1.055 90 H CA 0.205 56.217 56.048 -0.061 0.000 1.191 90 H CB 0.782 30.517 29.762 -0.044 0.000 1.536 90 H HN 0.073 nan 8.280 nan 0.000 0.529 91 R N 0.700 121.217 120.500 0.029 0.000 2.317 91 R HA 0.118 4.458 4.340 -0.000 0.000 0.208 91 R C 0.256 176.544 176.300 -0.021 0.000 0.914 91 R CA 0.190 56.294 56.100 0.007 0.000 1.060 91 R CB 0.373 30.674 30.300 0.002 0.000 1.015 91 R HN -0.059 nan 8.270 nan 0.000 0.498 92 R N -0.940 119.527 120.500 -0.054 0.000 2.912 92 R HA 0.426 4.766 4.340 -0.000 0.000 0.262 92 R C -0.210 176.036 176.300 -0.090 0.000 1.057 92 R CA -0.593 55.466 56.100 -0.069 0.000 0.981 92 R CB 1.384 31.630 30.300 -0.091 0.000 1.201 92 R HN 0.146 nan 8.270 nan 0.000 0.484 93 G N 1.272 110.026 108.800 -0.076 0.000 4.294 93 G HA2 0.378 4.338 3.960 -0.000 0.000 0.301 93 G HA3 0.378 4.338 3.960 -0.000 0.000 0.301 93 G C -0.186 174.655 174.900 -0.098 0.000 1.321 93 G CA -0.160 44.892 45.100 -0.081 0.000 1.190 93 G HN 0.155 nan 8.290 nan 0.000 0.600 94 L N -0.036 121.102 121.223 -0.142 0.000 2.322 94 L HA 0.461 4.801 4.340 -0.000 0.000 0.269 94 L C -2.210 174.569 176.870 -0.152 0.000 1.012 94 L CA -2.542 52.224 54.840 -0.123 0.000 0.815 94 L CB 2.495 44.487 42.059 -0.112 0.000 1.295 94 L HN -0.086 nan 8.230 nan 0.000 0.438 95 P HA -0.049 nan 4.420 nan 0.000 0.262 95 P C 0.475 177.723 177.300 -0.088 0.000 1.182 95 P CA -0.007 63.047 63.100 -0.076 0.000 0.761 95 P CB 0.490 32.172 31.700 -0.030 0.000 0.795 96 V N 3.001 122.861 119.914 -0.090 0.000 3.541 96 V HA 0.016 4.136 4.120 -0.000 0.000 0.267 96 V C 1.632 177.749 176.094 0.037 0.000 1.213 96 V CA 1.160 63.412 62.300 -0.080 0.000 1.149 96 V CB -0.972 30.805 31.823 -0.077 0.000 0.822 96 V HN 0.384 nan 8.190 nan 0.000 0.462 97 R N 0.888 121.417 120.500 0.048 0.000 2.300 97 R HA 0.379 4.719 4.340 -0.000 0.000 0.199 97 R C 1.520 177.882 176.300 0.103 0.000 0.920 97 R CA 0.524 56.670 56.100 0.076 0.000 1.046 97 R CB 0.000 30.327 30.300 0.045 0.000 0.984 97 R HN 0.550 nan 8.270 nan 0.000 0.493 98 G N 1.291 110.161 108.800 0.117 0.000 2.248 98 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.252 98 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.252 98 G C -0.201 174.743 174.900 0.072 0.000 1.085 98 G CA 0.022 45.208 45.100 0.143 0.000 0.845 98 G HN 0.268 nan 8.290 nan 0.000 0.494 99 Q N -0.705 119.122 119.800 0.045 0.000 2.577 99 Q HA 0.438 4.778 4.340 -0.000 0.000 0.183 99 Q C 1.398 177.414 176.000 0.026 0.000 1.167 99 Q CA 0.347 56.166 55.803 0.027 0.000 1.234 99 Q CB 0.145 28.893 28.738 0.016 0.000 1.569 99 Q HN 0.681 nan 8.270 nan 0.000 0.656 100 R N 0.663 121.173 120.500 0.016 0.000 2.824 100 R HA -0.000 4.340 4.340 -0.000 0.000 0.240 100 R C 0.572 176.880 176.300 0.013 0.000 1.548 100 R CA 0.695 56.804 56.100 0.014 0.000 1.119 100 R CB -0.563 29.742 30.300 0.009 0.000 1.189 100 R HN 0.714 nan 8.270 nan 0.000 0.596 101 T N 0.970 115.536 114.554 0.020 0.000 2.721 101 T HA -0.315 4.035 4.350 -0.000 0.000 0.268 101 T C 1.056 175.758 174.700 0.003 0.000 1.038 101 T CA 1.625 63.732 62.100 0.012 0.000 1.145 101 T CB -0.208 68.675 68.868 0.025 0.000 0.858 101 T HN 0.744 nan 8.240 nan 0.000 0.459 102 K N 1.696 122.100 120.400 0.007 0.000 2.430 102 K HA 0.003 4.323 4.320 -0.000 0.000 0.245 102 K C 1.298 177.897 176.600 -0.000 0.000 0.792 102 K CA 0.966 57.255 56.287 0.003 0.000 0.929 102 K CB -1.757 30.746 32.500 0.005 0.000 0.816 102 K HN 0.462 nan 8.250 nan 0.000 0.874 103 T N -1.259 113.295 114.554 0.000 0.000 2.663 103 T HA 0.022 4.372 4.350 -0.000 0.000 0.325 103 T C -0.104 174.595 174.700 -0.001 0.000 1.059 103 T CA 0.107 62.206 62.100 -0.001 0.000 1.039 103 T CB -0.346 68.522 68.868 -0.000 0.000 0.996 103 T HN 0.635 nan 8.240 nan 0.000 0.539 104 N N -0.086 118.613 118.700 -0.002 0.000 2.642 104 N HA -0.023 4.717 4.740 -0.000 0.000 0.269 104 N C -0.292 175.216 175.510 -0.004 0.000 1.073 104 N CA 0.570 53.619 53.050 -0.002 0.000 0.748 104 N CB -1.214 37.272 38.487 -0.001 0.000 0.894 104 N HN 1.036 nan 8.380 nan 0.000 0.548 105 A N 0.623 123.440 122.820 -0.006 0.000 3.165 105 A HA 0.255 4.575 4.320 -0.000 0.000 0.212 105 A C 0.981 178.559 177.584 -0.010 0.000 0.935 105 A CA -0.571 51.460 52.037 -0.010 0.000 1.100 105 A CB 0.442 19.434 19.000 -0.014 0.000 1.260 105 A HN 0.233 nan 8.150 nan 0.000 0.532 106 R N -0.398 120.097 120.500 -0.007 0.000 2.323 106 R HA -0.005 4.335 4.340 -0.000 0.000 0.198 106 R C 1.684 177.981 176.300 -0.005 0.000 0.988 106 R CA 1.256 57.353 56.100 -0.006 0.000 1.041 106 R CB -0.786 29.511 30.300 -0.004 0.000 0.926 106 R HN 0.553 nan 8.270 nan 0.000 0.476 107 T N 0.177 114.728 114.554 -0.006 0.000 2.852 107 T HA -0.071 4.279 4.350 -0.000 0.000 0.256 107 T C 1.821 176.518 174.700 -0.006 0.000 1.038 107 T CA 1.088 63.186 62.100 -0.004 0.000 1.141 107 T CB 0.169 69.035 68.868 -0.003 0.000 0.869 107 T HN 0.084 nan 8.240 nan 0.000 0.439 108 R N 0.658 121.150 120.500 -0.013 0.000 2.237 108 R HA 0.250 4.590 4.340 -0.000 0.000 0.195 108 R C 2.074 178.358 176.300 -0.026 0.000 0.956 108 R CA 1.206 57.293 56.100 -0.022 0.000 1.029 108 R CB -0.060 30.218 30.300 -0.038 0.000 0.972 108 R HN 0.528 nan 8.270 nan 0.000 0.493 109 K N -2.123 118.264 120.400 -0.022 0.000 2.313 109 K HA 0.361 4.681 4.320 -0.000 0.000 0.197 109 K C 0.748 177.342 176.600 -0.011 0.000 1.061 109 K CA 0.622 56.897 56.287 -0.020 0.000 0.980 109 K CB 0.399 32.887 32.500 -0.020 0.000 0.888 109 K HN 0.128 nan 8.250 nan 0.000 0.502 110 G N 0.834 109.630 108.800 -0.008 0.000 2.443 110 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.209 110 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.209 110 G C -2.524 172.374 174.900 -0.003 0.000 1.176 110 G CA -0.345 44.753 45.100 -0.004 0.000 1.074 110 G HN 0.192 nan 8.290 nan 0.000 0.577 111 P HA 0.389 nan 4.420 nan 0.000 0.337 111 P C -0.620 176.678 177.300 -0.002 0.000 1.340 111 P CA -0.135 62.965 63.100 -0.001 0.000 0.764 111 P CB 0.337 32.037 31.700 -0.000 0.000 1.718 112 R N -0.008 120.491 120.500 -0.002 0.000 2.247 112 R HA 0.388 4.728 4.340 -0.000 0.000 0.329 112 R C 0.016 176.315 176.300 -0.002 0.000 1.014 112 R CA -0.930 55.169 56.100 -0.002 0.000 0.907 112 R CB -0.333 29.966 30.300 -0.001 0.000 1.146 112 R HN 0.317 nan 8.270 nan 0.000 0.499 113 K N 2.068 122.467 120.400 -0.002 0.000 2.469 113 K HA 0.488 4.808 4.320 -0.000 0.000 0.274 113 K C -1.323 175.277 176.600 -0.001 0.000 0.983 113 K CA 0.188 56.474 56.287 -0.002 0.000 0.974 113 K CB 0.053 32.552 32.500 -0.003 0.000 0.913 113 K HN 0.758 nan 8.250 nan 0.000 0.493 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P CA 0.000 nan 63.100 nan 0.000 0.800 114 P CB 0.000 nan 31.700 nan 0.000 0.726