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 1vs5_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 0.000 177.589 177.584 0.009 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.006 19.000 0.011 0.000 0.831 2 R N 0.087 120.593 120.500 0.009 0.000 2.397 2 R HA 0.664 5.004 4.340 0.000 0.000 0.241 2 R C 0.910 177.213 176.300 0.005 0.000 0.914 2 R CA 0.566 56.670 56.100 0.007 0.000 1.071 2 R CB -0.156 30.152 30.300 0.013 0.000 1.116 2 R HN 0.633 nan 8.270 nan 0.000 0.524 3 I N -0.777 119.798 120.570 0.008 0.000 4.877 3 I HA -0.457 3.713 4.170 0.000 0.000 0.039 3 I C 1.001 177.128 176.117 0.016 0.000 0.634 3 I CA 1.839 63.144 61.300 0.009 0.000 0.350 3 I CB -1.255 36.746 38.000 0.003 0.000 0.401 3 I HN 0.215 nan 8.210 nan 0.000 0.151 4 A N 2.131 124.962 122.820 0.019 0.000 2.412 4 A HA 0.548 4.868 4.320 0.000 0.000 0.253 4 A C 0.849 178.456 177.584 0.039 0.000 1.334 4 A CA 1.058 53.114 52.037 0.033 0.000 0.929 4 A CB -0.953 18.072 19.000 0.042 0.000 0.983 4 A HN 2.010 nan 8.150 nan 0.000 0.508 5 G N 0.483 109.301 108.800 0.031 0.000 2.862 5 G HA2 0.197 4.157 3.960 0.000 0.000 0.686 5 G HA3 0.197 4.157 3.960 0.000 0.000 0.686 5 G C 0.104 175.030 174.900 0.043 0.000 1.134 5 G CA -0.229 44.893 45.100 0.036 0.000 0.791 5 G HN 2.222 nan 8.290 nan 0.000 0.592 6 I N -1.700 118.893 120.570 0.039 0.000 7.516 6 I HA -0.264 3.906 4.170 0.000 0.000 0.126 6 I C -0.093 176.044 176.117 0.033 0.000 1.560 6 I CA 1.088 62.415 61.300 0.046 0.000 2.366 6 I CB -0.314 37.730 38.000 0.074 0.000 3.144 6 I HN 2.412 nan 8.210 nan 0.000 0.258 7 N N 1.565 120.284 118.700 0.031 0.000 2.424 7 N HA -0.106 4.634 4.740 0.000 0.000 0.295 7 N C -0.492 175.008 175.510 -0.017 0.000 1.468 7 N CA 1.196 54.246 53.050 0.000 0.000 0.651 7 N CB -0.793 37.668 38.487 -0.044 0.000 0.969 7 N HN 0.829 nan 8.380 nan 0.000 0.482 8 I N -0.109 120.457 120.570 -0.007 0.000 2.307 8 I HA 0.463 4.633 4.170 0.000 0.000 0.287 8 I C -1.969 174.145 176.117 -0.005 0.000 1.054 8 I CA -2.049 59.248 61.300 -0.004 0.000 1.218 8 I CB 1.176 39.180 38.000 0.006 0.000 1.398 8 I HN 0.130 nan 8.210 nan 0.000 0.475 9 P HA 0.287 nan 4.420 nan 0.000 0.274 9 P C -1.140 176.175 177.300 0.025 0.000 1.291 9 P CA 0.259 63.356 63.100 -0.005 0.000 0.815 9 P CB 0.835 32.522 31.700 -0.022 0.000 0.897 10 D N 1.152 121.581 120.400 0.048 0.000 2.419 10 D HA 0.324 4.964 4.640 0.000 0.000 0.234 10 D C -0.510 175.903 176.300 0.188 0.000 1.014 10 D CA -0.393 53.673 54.000 0.110 0.000 0.919 10 D CB 0.502 41.373 40.800 0.118 0.000 1.366 10 D HN 0.294 nan 8.370 nan 0.000 0.490 11 H N 0.259 119.334 119.070 0.009 0.000 2.750 11 H HA -0.126 4.430 4.556 0.000 0.000 0.327 11 H C -0.948 174.388 175.328 0.013 0.000 1.199 11 H CA 0.774 56.831 56.048 0.014 0.000 1.149 11 H CB -0.801 28.964 29.762 0.005 0.000 1.543 11 H HN 0.134 nan 8.280 nan 0.000 0.427 12 K N -0.207 120.238 120.400 0.076 0.000 2.607 12 K HA 0.249 4.569 4.320 0.000 0.000 0.287 12 K C -0.233 176.444 176.600 0.129 0.000 0.996 12 K CA -0.816 55.503 56.287 0.053 0.000 0.876 12 K CB 1.310 33.822 32.500 0.020 0.000 1.496 12 K HN 0.380 nan 8.250 nan 0.000 0.415 13 H N 0.244 119.304 119.070 -0.017 0.000 2.852 13 H HA 0.074 4.630 4.556 0.000 0.000 0.362 13 H C 1.312 176.628 175.328 -0.021 0.000 1.122 13 H CA 0.190 56.225 56.048 -0.022 0.000 1.419 13 H CB 1.138 30.889 29.762 -0.019 0.000 1.401 13 H HN 0.767 nan 8.280 nan 0.000 0.609 14 A N 2.899 125.772 122.820 0.088 0.000 1.873 14 A HA -0.215 4.105 4.320 0.000 0.000 0.211 14 A C 2.486 180.089 177.584 0.032 0.000 1.218 14 A CA 1.851 53.909 52.037 0.034 0.000 0.659 14 A CB -1.104 17.896 19.000 0.001 0.000 0.853 14 A HN 0.566 nan 8.150 nan 0.000 0.466 15 V N 0.135 120.062 119.914 0.023 0.000 2.242 15 V HA -0.380 3.740 4.120 0.000 0.000 0.257 15 V C 2.447 178.549 176.094 0.014 0.000 1.073 15 V CA 2.649 64.955 62.300 0.011 0.000 1.058 15 V CB -0.828 31.001 31.823 0.011 0.000 0.664 15 V HN 0.636 nan 8.190 nan 0.000 0.451 16 I N -0.290 120.301 120.570 0.035 0.000 2.208 16 I HA -0.253 3.917 4.170 0.000 0.000 0.245 16 I C 2.266 178.382 176.117 -0.002 0.000 1.097 16 I CA 1.889 63.197 61.300 0.014 0.000 1.363 16 I CB -0.248 37.756 38.000 0.006 0.000 1.051 16 I HN 0.333 nan 8.210 nan 0.000 0.413 17 A N 0.029 122.854 122.820 0.009 0.000 2.169 17 A HA 0.004 4.324 4.320 0.000 0.000 0.212 17 A C 2.187 179.760 177.584 -0.020 0.000 1.153 17 A CA 0.488 52.522 52.037 -0.006 0.000 0.756 17 A CB -0.507 18.500 19.000 0.012 0.000 0.813 17 A HN 0.525 nan 8.150 nan 0.000 0.471 18 L N 0.036 121.250 121.223 -0.014 0.000 2.109 18 L HA -0.127 4.213 4.340 0.000 0.000 0.207 18 L C 2.915 179.761 176.870 -0.039 0.000 1.086 18 L CA 1.807 56.632 54.840 -0.025 0.000 0.760 18 L CB -0.396 41.651 42.059 -0.020 0.000 0.910 18 L HN 0.634 nan 8.230 nan 0.000 0.437 19 T N -4.374 110.160 114.554 -0.034 0.000 3.025 19 T HA -0.189 4.161 4.350 0.000 0.000 0.270 19 T C 1.956 176.618 174.700 -0.064 0.000 1.126 19 T CA 1.152 63.231 62.100 -0.036 0.000 1.105 19 T CB -0.363 68.492 68.868 -0.021 0.000 0.884 19 T HN 0.258 nan 8.240 nan 0.000 0.522 20 S N 0.819 116.467 115.700 -0.087 0.000 2.402 20 S HA -0.022 4.448 4.470 0.000 0.000 0.233 20 S C 0.850 175.281 174.600 -0.281 0.000 1.030 20 S CA 0.290 58.399 58.200 -0.152 0.000 1.003 20 S CB -0.995 62.128 63.200 -0.129 0.000 0.813 20 S HN 0.684 nan 8.310 nan 0.000 0.477 21 I N 1.724 122.172 120.570 -0.203 0.000 2.683 21 I HA -0.054 4.116 4.170 0.000 0.000 0.286 21 I C 0.503 176.519 176.117 -0.170 0.000 1.175 21 I CA 0.043 61.213 61.300 -0.218 0.000 1.429 21 I CB 0.159 38.119 38.000 -0.066 0.000 1.371 21 I HN 0.257 nan 8.210 nan 0.000 0.569 22 Y N 4.181 124.500 120.300 0.033 0.000 2.715 22 Y HA -0.007 4.543 4.550 0.000 0.000 0.332 22 Y C 1.804 177.733 175.900 0.048 0.000 1.213 22 Y CA 0.144 58.264 58.100 0.034 0.000 1.304 22 Y CB -0.291 38.184 38.460 0.026 0.000 1.041 22 Y HN 0.807 nan 8.280 nan 0.000 0.502 23 G N -0.861 108.032 108.800 0.156 0.000 2.597 23 G HA2 0.169 4.129 3.960 0.000 0.000 0.196 23 G HA3 0.169 4.129 3.960 0.000 0.000 0.196 23 G C 0.159 175.162 174.900 0.171 0.000 1.176 23 G CA 0.398 45.601 45.100 0.172 0.000 0.747 23 G HN 0.120 nan 8.290 nan 0.000 0.821 24 V N -0.832 119.139 119.914 0.095 0.000 2.997 24 V HA 0.943 5.063 4.120 0.000 0.000 0.311 24 V C 0.473 176.581 176.094 0.023 0.000 1.066 24 V CA -0.109 62.215 62.300 0.039 0.000 1.039 24 V CB 1.209 33.023 31.823 -0.015 0.000 1.081 24 V HN 0.353 nan 8.190 nan 0.000 0.467 25 G N 0.347 109.145 108.800 -0.002 0.000 3.015 25 G HA2 0.426 4.386 3.960 0.000 0.000 0.281 25 G HA3 0.426 4.386 3.960 0.000 0.000 0.281 25 G C 0.131 175.022 174.900 -0.015 0.000 1.386 25 G CA -0.702 44.400 45.100 0.003 0.000 0.959 25 G HN 0.638 nan 8.290 nan 0.000 0.522 26 K N -0.618 119.778 120.400 -0.007 0.000 2.052 26 K HA -0.143 4.177 4.320 0.000 0.000 0.215 26 K C 2.607 179.196 176.600 -0.019 0.000 1.053 26 K CA 2.405 58.686 56.287 -0.009 0.000 0.934 26 K CB -0.732 31.766 32.500 -0.003 0.000 0.717 26 K HN 0.518 nan 8.250 nan 0.000 0.450 27 T N 0.825 115.365 114.554 -0.023 0.000 2.732 27 T HA -0.056 4.294 4.350 0.000 0.000 0.261 27 T C 1.992 176.654 174.700 -0.062 0.000 1.040 27 T CA 0.561 62.641 62.100 -0.034 0.000 1.145 27 T CB -0.088 68.763 68.868 -0.029 0.000 0.866 27 T HN 0.119 nan 8.240 nan 0.000 0.427 28 R N 1.734 122.181 120.500 -0.089 0.000 2.097 28 R HA -0.113 4.227 4.340 0.000 0.000 0.236 28 R C 2.896 179.121 176.300 -0.124 0.000 1.135 28 R CA 2.140 58.146 56.100 -0.157 0.000 0.934 28 R CB -1.164 29.000 30.300 -0.227 0.000 0.846 28 R HN 0.567 nan 8.270 nan 0.000 0.431 29 S N 0.523 116.172 115.700 -0.084 0.000 2.440 29 S HA -0.171 4.299 4.470 0.000 0.000 0.238 29 S C 1.925 176.495 174.600 -0.049 0.000 1.010 29 S CA 1.627 59.791 58.200 -0.060 0.000 0.972 29 S CB -0.140 63.037 63.200 -0.038 0.000 0.774 29 S HN 0.390 nan 8.310 nan 0.000 0.501 30 K N 1.433 121.803 120.400 -0.049 0.000 2.067 30 K HA 0.217 4.537 4.320 0.000 0.000 0.203 30 K C 2.332 178.904 176.600 -0.045 0.000 1.048 30 K CA 0.845 57.109 56.287 -0.037 0.000 0.954 30 K CB -0.651 31.831 32.500 -0.029 0.000 0.737 30 K HN 0.364 nan 8.250 nan 0.000 0.444 31 A N 1.861 124.645 122.820 -0.061 0.000 2.070 31 A HA -0.125 4.195 4.320 0.000 0.000 0.220 31 A C 2.051 179.596 177.584 -0.064 0.000 1.159 31 A CA 1.249 53.248 52.037 -0.063 0.000 0.656 31 A CB -0.591 18.359 19.000 -0.082 0.000 0.800 31 A HN 0.567 nan 8.150 nan 0.000 0.453 32 I N -1.025 119.502 120.570 -0.072 0.000 2.333 32 I HA -0.139 4.031 4.170 0.000 0.000 0.246 32 I C 2.121 178.213 176.117 -0.041 0.000 1.106 32 I CA 0.957 62.220 61.300 -0.061 0.000 1.411 32 I CB -0.087 37.873 38.000 -0.067 0.000 1.082 32 I HN 0.302 nan 8.210 nan 0.000 0.420 33 L N 1.036 122.237 121.223 -0.037 0.000 2.042 33 L HA -0.218 4.122 4.340 0.000 0.000 0.210 33 L C 2.913 179.767 176.870 -0.026 0.000 1.076 33 L CA 1.451 56.274 54.840 -0.029 0.000 0.749 33 L CB -0.933 41.110 42.059 -0.027 0.000 0.893 33 L HN 0.351 nan 8.230 nan 0.000 0.432 34 A N 0.233 123.037 122.820 -0.028 0.000 1.892 34 A HA -0.242 4.078 4.320 0.000 0.000 0.218 34 A C 2.353 179.924 177.584 -0.021 0.000 1.188 34 A CA 1.947 53.969 52.037 -0.024 0.000 0.631 34 A CB -0.784 18.201 19.000 -0.024 0.000 0.822 34 A HN 0.430 nan 8.150 nan 0.000 0.447 35 A N -1.417 121.389 122.820 -0.023 0.000 2.248 35 A HA 0.401 4.721 4.320 0.000 0.000 0.210 35 A C 1.917 179.491 177.584 -0.016 0.000 1.174 35 A CA 1.615 53.641 52.037 -0.019 0.000 0.750 35 A CB -0.543 18.445 19.000 -0.020 0.000 0.780 35 A HN 1.021 nan 8.150 nan 0.000 0.478 36 A N -2.746 120.064 122.820 -0.018 0.000 1.997 36 A HA 0.489 4.809 4.320 0.000 0.000 0.198 36 A C 1.799 179.373 177.584 -0.015 0.000 1.449 36 A CA 1.132 53.160 52.037 -0.015 0.000 0.908 36 A CB -0.111 18.879 19.000 -0.016 0.000 0.984 36 A HN 1.662 nan 8.150 nan 0.000 0.487 37 G N -0.838 107.951 108.800 -0.018 0.000 2.278 37 G HA2 -0.134 3.826 3.960 0.000 0.000 0.210 37 G HA3 -0.134 3.826 3.960 0.000 0.000 0.210 37 G C 0.075 174.962 174.900 -0.022 0.000 1.000 37 G CA -0.032 45.057 45.100 -0.019 0.000 0.635 37 G HN 0.409 nan 8.290 nan 0.000 0.495 38 I N 2.697 123.254 120.570 -0.022 0.000 2.598 38 I HA 0.534 4.704 4.170 0.000 0.000 0.284 38 I C 1.308 177.407 176.117 -0.031 0.000 1.140 38 I CA -0.156 61.129 61.300 -0.026 0.000 1.420 38 I CB -0.112 37.874 38.000 -0.023 0.000 1.387 38 I HN 0.423 nan 8.210 nan 0.000 0.553 39 A N 6.601 129.397 122.820 -0.040 0.000 2.267 39 A HA 0.264 4.584 4.320 0.000 0.000 0.271 39 A C 1.154 178.703 177.584 -0.057 0.000 1.131 39 A CA -0.173 51.834 52.037 -0.049 0.000 0.818 39 A CB 0.418 19.382 19.000 -0.060 0.000 1.118 39 A HN 0.785 nan 8.150 nan 0.000 0.501 40 E N -0.606 119.552 120.200 -0.069 0.000 2.127 40 E HA -0.078 4.272 4.350 0.000 0.000 0.191 40 E C 0.772 177.254 176.600 -0.196 0.000 0.964 40 E CA 0.988 57.346 56.400 -0.070 0.000 0.832 40 E CB -0.220 29.462 29.700 -0.030 0.000 0.790 40 E HN 0.794 nan 8.360 nan 0.000 0.465 41 D N 1.552 121.792 120.400 -0.266 0.000 2.354 41 D HA -0.107 4.533 4.640 0.000 0.000 0.216 41 D C 0.768 176.854 176.300 -0.358 0.000 0.970 41 D CA 0.540 54.268 54.000 -0.453 0.000 0.905 41 D CB -0.348 40.297 40.800 -0.258 0.000 0.903 41 D HN 0.101 nan 8.370 nan 0.000 0.508 42 V N -1.750 118.043 119.914 -0.200 0.000 2.432 42 V HA 0.376 4.496 4.120 0.000 0.000 0.275 42 V C 0.039 176.088 176.094 -0.074 0.000 1.043 42 V CA -1.377 60.852 62.300 -0.119 0.000 0.925 42 V CB 1.151 32.928 31.823 -0.077 0.000 0.985 42 V HN -0.263 nan 8.190 nan 0.000 0.466 43 K N 4.229 124.597 120.400 -0.053 0.000 2.350 43 K HA 0.370 4.690 4.320 0.000 0.000 0.279 43 K C 1.028 177.614 176.600 -0.023 0.000 1.027 43 K CA -0.130 56.145 56.287 -0.019 0.000 0.969 43 K CB 0.811 33.273 32.500 -0.064 0.000 0.954 43 K HN 0.760 nan 8.250 nan 0.000 0.474 44 I N 0.193 120.763 120.570 -0.000 0.000 2.229 44 I HA -0.347 3.823 4.170 0.000 0.000 0.250 44 I C 1.964 178.080 176.117 -0.001 0.000 1.096 44 I CA 1.488 62.790 61.300 0.003 0.000 1.358 44 I CB -1.372 36.639 38.000 0.018 0.000 1.047 44 I HN 0.622 nan 8.210 nan 0.000 0.422 45 S N 0.658 116.354 115.700 -0.007 0.000 2.356 45 S HA -0.273 4.197 4.470 0.000 0.000 0.223 45 S C 2.084 176.673 174.600 -0.019 0.000 1.032 45 S CA 1.460 59.657 58.200 -0.005 0.000 1.005 45 S CB -0.510 62.678 63.200 -0.020 0.000 0.867 45 S HN 0.695 nan 8.310 nan 0.000 0.449 46 E N 0.656 120.833 120.200 -0.038 0.000 2.233 46 E HA -0.122 4.228 4.350 0.000 0.000 0.199 46 E C 0.518 177.103 176.600 -0.025 0.000 1.004 46 E CA 0.709 57.087 56.400 -0.036 0.000 0.819 46 E CB -0.535 29.136 29.700 -0.048 0.000 0.738 46 E HN 0.415 nan 8.360 nan 0.000 0.478 47 L N -0.200 121.011 121.223 -0.020 0.000 2.416 47 L HA 0.188 4.528 4.340 0.000 0.000 0.212 47 L C 0.612 177.476 176.870 -0.009 0.000 1.200 47 L CA 0.397 55.228 54.840 -0.015 0.000 0.841 47 L CB 0.391 42.444 42.059 -0.011 0.000 1.299 47 L HN -0.044 nan 8.230 nan 0.000 0.538 48 S N -2.028 113.667 115.700 -0.007 0.000 2.705 48 S HA 0.229 4.699 4.470 0.000 0.000 0.280 48 S C 0.509 175.107 174.600 -0.003 0.000 1.174 48 S CA -0.550 57.647 58.200 -0.004 0.000 0.823 48 S CB 1.393 64.590 63.200 -0.006 0.000 1.162 48 S HN 0.482 nan 8.310 nan 0.000 0.487 49 E N 1.615 121.814 120.200 -0.001 0.000 2.130 49 E HA -0.110 4.240 4.350 0.000 0.000 0.196 49 E C 1.395 177.994 176.600 -0.001 0.000 0.998 49 E CA 1.922 58.322 56.400 0.000 0.000 0.806 49 E CB -0.674 29.027 29.700 0.001 0.000 0.738 49 E HN 0.753 nan 8.360 nan 0.000 0.459 50 G N -1.010 107.789 108.800 -0.003 0.000 3.440 50 G HA2 0.007 3.967 3.960 0.000 0.000 0.263 50 G HA3 0.007 3.967 3.960 0.000 0.000 0.263 50 G C 0.727 175.624 174.900 -0.006 0.000 1.236 50 G CA -0.165 44.933 45.100 -0.004 0.000 0.927 50 G HN 0.076 nan 8.290 nan 0.000 0.530 51 Q N -0.818 118.979 119.800 -0.006 0.000 2.506 51 Q HA 0.145 4.485 4.340 0.000 0.000 0.239 51 Q C 1.885 177.881 176.000 -0.007 0.000 0.782 51 Q CA -0.102 55.696 55.803 -0.009 0.000 0.972 51 Q CB -0.134 28.597 28.738 -0.011 0.000 1.304 51 Q HN 0.441 nan 8.270 nan 0.000 0.534 52 I N 1.906 122.474 120.570 -0.004 0.000 2.339 52 I HA -0.096 4.074 4.170 0.000 0.000 0.245 52 I C 1.761 177.878 176.117 -0.001 0.000 1.096 52 I CA 1.856 63.154 61.300 -0.002 0.000 1.408 52 I CB -0.119 37.882 38.000 0.001 0.000 1.092 52 I HN 0.073 nan 8.210 nan 0.000 0.423 53 D N -0.241 120.159 120.400 0.001 0.000 2.178 53 D HA -0.213 4.427 4.640 0.000 0.000 0.201 53 D C 2.194 178.495 176.300 0.001 0.000 0.980 53 D CA 1.867 55.869 54.000 0.002 0.000 0.842 53 D CB -0.116 40.686 40.800 0.003 0.000 0.948 53 D HN 0.550 nan 8.370 nan 0.000 0.472 54 T N -1.233 113.321 114.554 -0.001 0.000 2.737 54 T HA -0.213 4.137 4.350 0.000 0.000 0.269 54 T C 2.179 176.877 174.700 -0.003 0.000 1.040 54 T CA 1.380 63.478 62.100 -0.002 0.000 1.142 54 T CB -0.805 68.060 68.868 -0.005 0.000 0.861 54 T HN 0.242 nan 8.240 nan 0.000 0.456 55 L N 0.375 121.595 121.223 -0.004 0.000 2.083 55 L HA 0.010 4.350 4.340 0.000 0.000 0.209 55 L C 3.061 179.931 176.870 -0.001 0.000 1.083 55 L CA 1.424 56.260 54.840 -0.006 0.000 0.752 55 L CB -0.678 41.376 42.059 -0.008 0.000 0.899 55 L HN 0.195 nan 8.230 nan 0.000 0.433 56 R N -0.099 120.403 120.500 0.003 0.000 2.285 56 R HA -0.099 4.241 4.340 0.000 0.000 0.213 56 R C 1.468 177.775 176.300 0.012 0.000 1.068 56 R CA 0.598 56.704 56.100 0.009 0.000 1.004 56 R CB -0.294 30.011 30.300 0.009 0.000 0.873 56 R HN 0.376 nan 8.270 nan 0.000 0.467 57 D N 1.197 121.603 120.400 0.009 0.000 2.107 57 D HA -0.086 4.554 4.640 0.000 0.000 0.204 57 D C 1.085 177.394 176.300 0.015 0.000 0.978 57 D CA 1.067 55.073 54.000 0.011 0.000 0.852 57 D CB 0.121 40.925 40.800 0.007 0.000 1.008 57 D HN 0.181 nan 8.370 nan 0.000 0.458 58 E N 0.256 120.462 120.200 0.009 0.000 2.485 58 E HA -0.022 4.328 4.350 0.000 0.000 0.194 58 E C 1.406 178.017 176.600 0.017 0.000 1.098 58 E CA -0.225 56.181 56.400 0.011 0.000 0.878 58 E CB 0.582 30.280 29.700 -0.004 0.000 0.939 58 E HN -0.021 nan 8.360 nan 0.000 0.503 59 V N -0.267 119.662 119.914 0.025 0.000 3.354 59 V HA 0.106 4.226 4.120 0.000 0.000 0.258 59 V C 1.659 177.799 176.094 0.076 0.000 1.159 59 V CA 1.133 63.457 62.300 0.041 0.000 1.125 59 V CB 0.394 32.234 31.823 0.030 0.000 0.774 59 V HN 0.275 nan 8.190 nan 0.000 0.464 60 A N -0.326 122.531 122.820 0.062 0.000 2.238 60 A HA 0.102 4.422 4.320 0.000 0.000 0.208 60 A C 1.865 179.499 177.584 0.083 0.000 1.177 60 A CA 0.378 52.454 52.037 0.066 0.000 0.804 60 A CB -0.257 18.769 19.000 0.043 0.000 0.823 60 A HN 0.444 nan 8.150 nan 0.000 0.482 61 K N -0.992 119.473 120.400 0.110 0.000 2.243 61 K HA 0.169 4.489 4.320 0.000 0.000 0.201 61 K C -0.125 176.623 176.600 0.246 0.000 1.051 61 K CA 0.340 56.710 56.287 0.138 0.000 0.970 61 K CB -0.211 32.360 32.500 0.118 0.000 0.755 61 K HN 0.432 nan 8.250 nan 0.000 0.465 62 F N 0.326 120.282 119.950 0.010 0.000 2.509 62 F HA 0.292 4.819 4.527 0.000 0.000 0.334 62 F C 0.069 175.878 175.800 0.015 0.000 1.060 62 F CA -1.847 56.160 58.000 0.012 0.000 0.997 62 F CB 1.145 40.153 39.000 0.013 0.000 1.271 62 F HN -0.418 nan 8.300 nan 0.000 0.488 63 V N 3.177 123.022 119.914 -0.115 0.000 2.481 63 V HA 0.665 4.785 4.120 0.000 0.000 0.286 63 V C -0.461 175.650 176.094 0.029 0.000 1.042 63 V CA -0.505 61.755 62.300 -0.067 0.000 0.928 63 V CB 1.142 32.870 31.823 -0.157 0.000 0.986 63 V HN 0.554 nan 8.190 nan 0.000 0.462 64 V N 1.743 121.692 119.914 0.059 0.000 3.202 64 V HA 0.660 4.780 4.120 0.000 0.000 0.306 64 V C -0.288 175.859 176.094 0.089 0.000 1.283 64 V CA -0.923 61.436 62.300 0.098 0.000 1.065 64 V CB 1.741 33.638 31.823 0.124 0.000 1.079 64 V HN 0.861 nan 8.190 nan 0.000 0.448 65 E N 0.341 120.625 120.200 0.139 0.000 3.911 65 E HA -0.299 4.051 4.350 0.000 0.000 0.227 65 E C 1.258 177.887 176.600 0.047 0.000 1.503 65 E CA 1.209 57.692 56.400 0.139 0.000 2.398 65 E CB -1.368 28.419 29.700 0.144 0.000 2.117 65 E HN 1.392 nan 8.360 nan 0.000 0.454 66 G N 0.872 109.683 108.800 0.018 0.000 2.907 66 G HA2 -0.424 3.537 3.960 0.000 0.000 0.235 66 G HA3 -0.424 3.537 3.960 0.000 0.000 0.235 66 G C 1.071 175.962 174.900 -0.014 0.000 1.198 66 G CA 2.029 47.120 45.100 -0.015 0.000 0.766 66 G HN 0.592 nan 8.290 nan 0.000 0.763 67 D N -0.144 120.252 120.400 -0.007 0.000 2.239 67 D HA -0.098 4.542 4.640 0.000 0.000 0.202 67 D C 2.343 178.632 176.300 -0.018 0.000 0.993 67 D CA 0.606 54.599 54.000 -0.013 0.000 0.874 67 D CB -0.209 40.585 40.800 -0.009 0.000 0.922 67 D HN 0.253 nan 8.370 nan 0.000 0.464 68 L N 0.119 121.336 121.223 -0.009 0.000 2.012 68 L HA -0.207 4.133 4.340 0.000 0.000 0.210 68 L C 2.226 179.082 176.870 -0.023 0.000 1.073 68 L CA 1.340 56.170 54.840 -0.017 0.000 0.748 68 L CB -0.066 41.997 42.059 0.007 0.000 0.891 68 L HN 0.058 nan 8.230 nan 0.000 0.431 69 R N -0.328 120.160 120.500 -0.021 0.000 2.075 69 R HA -0.181 4.159 4.340 0.000 0.000 0.232 69 R C 2.202 178.480 176.300 -0.037 0.000 1.126 69 R CA 1.330 57.411 56.100 -0.030 0.000 0.963 69 R CB -0.868 29.406 30.300 -0.044 0.000 0.858 69 R HN 0.441 nan 8.270 nan 0.000 0.435 70 R N 1.223 121.702 120.500 -0.035 0.000 2.080 70 R HA -0.142 4.198 4.340 0.000 0.000 0.236 70 R C 2.136 178.413 176.300 -0.038 0.000 1.137 70 R CA 1.743 57.821 56.100 -0.036 0.000 0.943 70 R CB -0.269 30.012 30.300 -0.031 0.000 0.846 70 R HN 0.245 nan 8.270 nan 0.000 0.431 71 E N 0.245 120.423 120.200 -0.036 0.000 2.171 71 E HA -0.225 4.125 4.350 0.000 0.000 0.197 71 E C 1.794 178.368 176.600 -0.043 0.000 0.997 71 E CA 1.450 57.826 56.400 -0.039 0.000 0.810 71 E CB -0.012 29.663 29.700 -0.042 0.000 0.738 71 E HN 0.326 nan 8.360 nan 0.000 0.467 72 I N 0.477 121.021 120.570 -0.043 0.000 2.277 72 I HA -0.189 3.981 4.170 0.000 0.000 0.243 72 I C 2.652 178.735 176.117 -0.057 0.000 1.094 72 I CA 1.066 62.339 61.300 -0.045 0.000 1.393 72 I CB -0.787 37.192 38.000 -0.036 0.000 1.078 72 I HN 0.019 nan 8.210 nan 0.000 0.417 73 S N -0.120 115.545 115.700 -0.059 0.000 2.383 73 S HA -0.266 4.204 4.470 0.000 0.000 0.229 73 S C 2.182 176.736 174.600 -0.077 0.000 1.030 73 S CA 1.765 59.920 58.200 -0.075 0.000 1.002 73 S CB -0.298 62.865 63.200 -0.062 0.000 0.829 73 S HN 0.375 nan 8.310 nan 0.000 0.467 74 M N 0.422 119.987 119.600 -0.059 0.000 2.156 74 M HA -0.037 4.443 4.480 0.000 0.000 0.264 74 M C 2.221 178.490 176.300 -0.053 0.000 1.067 74 M CA 1.476 56.745 55.300 -0.051 0.000 1.131 74 M CB -0.180 32.396 32.600 -0.040 0.000 1.368 74 M HN 0.296 nan 8.290 nan 0.000 0.416 75 S N 0.691 116.360 115.700 -0.051 0.000 2.368 75 S HA -0.104 4.366 4.470 0.000 0.000 0.225 75 S C 1.719 176.285 174.600 -0.056 0.000 1.030 75 S CA 1.291 59.464 58.200 -0.045 0.000 0.999 75 S CB -0.498 62.678 63.200 -0.039 0.000 0.844 75 S HN 0.446 nan 8.310 nan 0.000 0.459 76 I N 1.665 122.186 120.570 -0.083 0.000 2.118 76 I HA -0.239 3.931 4.170 0.000 0.000 0.241 76 I C 2.717 178.754 176.117 -0.134 0.000 1.070 76 I CA 1.295 62.514 61.300 -0.134 0.000 1.327 76 I CB -0.345 37.516 38.000 -0.232 0.000 1.034 76 I HN 0.211 nan 8.210 nan 0.000 0.405 77 K N 1.400 121.727 120.400 -0.120 0.000 2.209 77 K HA -0.205 4.115 4.320 0.000 0.000 0.204 77 K C 2.158 178.725 176.600 -0.056 0.000 1.048 77 K CA 1.219 57.451 56.287 -0.091 0.000 0.940 77 K CB -0.319 32.135 32.500 -0.076 0.000 0.729 77 K HN 0.227 nan 8.250 nan 0.000 0.451 78 R N 0.572 121.044 120.500 -0.047 0.000 2.103 78 R HA -0.148 4.192 4.340 0.000 0.000 0.242 78 R C 1.791 178.079 176.300 -0.020 0.000 1.142 78 R CA 1.483 57.565 56.100 -0.030 0.000 0.960 78 R CB -0.059 30.225 30.300 -0.027 0.000 0.858 78 R HN 0.154 nan 8.270 nan 0.000 0.439 79 L N -0.304 120.907 121.223 -0.020 0.000 2.556 79 L HA 0.096 4.436 4.340 0.000 0.000 0.226 79 L C 2.182 179.053 176.870 0.002 0.000 1.089 79 L CA 0.370 55.209 54.840 -0.001 0.000 0.864 79 L CB -0.242 41.823 42.059 0.011 0.000 1.067 79 L HN 0.136 nan 8.230 nan 0.000 0.477 80 M N 0.503 120.090 119.600 -0.021 0.000 2.334 80 M HA -0.076 4.404 4.480 0.000 0.000 0.266 80 M C 1.674 177.963 176.300 -0.017 0.000 1.082 80 M CA 1.502 56.790 55.300 -0.020 0.000 1.141 80 M CB -0.362 32.186 32.600 -0.087 0.000 1.380 80 M HN 0.460 nan 8.290 nan 0.000 0.440 81 D N 1.044 121.430 120.400 -0.023 0.000 2.178 81 D HA -0.113 4.527 4.640 0.000 0.000 0.202 81 D C 0.752 177.049 176.300 -0.005 0.000 0.974 81 D CA 0.361 54.351 54.000 -0.017 0.000 0.841 81 D CB -0.848 39.940 40.800 -0.019 0.000 0.953 81 D HN 0.395 nan 8.370 nan 0.000 0.478 82 L N 0.803 122.026 121.223 -0.000 0.000 2.483 82 L HA 0.170 4.510 4.340 0.000 0.000 0.276 82 L C 1.701 178.581 176.870 0.016 0.000 1.213 82 L CA 0.114 54.959 54.840 0.009 0.000 0.843 82 L CB 0.389 42.455 42.059 0.013 0.000 1.107 82 L HN 0.016 nan 8.230 nan 0.000 0.487 83 G N 1.885 110.696 108.800 0.019 0.000 3.356 83 G HA2 0.128 4.088 3.960 0.000 0.000 0.239 83 G HA3 0.128 4.088 3.960 0.000 0.000 0.239 83 G C 0.433 175.360 174.900 0.044 0.000 1.252 83 G CA -0.368 44.748 45.100 0.027 0.000 1.611 83 G HN 0.765 nan 8.290 nan 0.000 0.580 84 C N -1.899 117.429 119.300 0.048 0.000 2.382 84 C HA 0.567 5.027 4.460 0.000 0.000 0.363 84 C C 1.584 176.635 174.990 0.103 0.000 1.213 84 C CA -1.467 57.598 59.018 0.078 0.000 2.363 84 C CB 0.664 28.445 27.740 0.069 0.000 2.397 84 C HN 0.492 nan 8.230 nan 0.000 0.573 85 Y N 1.727 122.036 120.300 0.015 0.000 2.114 85 Y HA -0.156 4.394 4.550 0.000 0.000 0.282 85 Y C 2.841 178.752 175.900 0.018 0.000 1.165 85 Y CA 2.652 60.759 58.100 0.012 0.000 1.148 85 Y CB -0.516 37.947 38.460 0.005 0.000 0.972 85 Y HN 0.882 nan 8.280 nan 0.000 0.504 86 R N -0.138 120.350 120.500 -0.020 0.000 2.094 86 R HA -0.164 4.176 4.340 0.000 0.000 0.239 86 R C 2.534 178.796 176.300 -0.064 0.000 1.137 86 R CA 2.034 58.080 56.100 -0.090 0.000 0.943 86 R CB -1.131 29.196 30.300 0.044 0.000 0.850 86 R HN 0.509 nan 8.270 nan 0.000 0.433 87 G N 1.009 109.815 108.800 0.011 0.000 2.446 87 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 87 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 87 G C 1.520 176.413 174.900 -0.011 0.000 1.168 87 G CA 1.010 46.132 45.100 0.036 0.000 0.771 87 G HN 0.285 nan 8.290 nan 0.000 0.551 88 L N -0.158 121.027 121.223 -0.063 0.000 2.051 88 L HA -0.131 4.209 4.340 0.000 0.000 0.214 88 L C 3.121 179.911 176.870 -0.134 0.000 1.076 88 L CA 1.212 56.004 54.840 -0.080 0.000 0.758 88 L CB -0.287 41.731 42.059 -0.067 0.000 0.890 88 L HN 0.118 nan 8.230 nan 0.000 0.433 89 R N -1.679 118.662 120.500 -0.266 0.000 2.161 89 R HA -0.037 4.303 4.340 0.000 0.000 0.213 89 R C 2.092 178.308 176.300 -0.140 0.000 1.055 89 R CA 0.581 56.516 56.100 -0.276 0.000 0.996 89 R CB -0.499 29.494 30.300 -0.512 0.000 0.901 89 R HN 0.405 nan 8.270 nan 0.000 0.456 90 H N 1.413 120.396 119.070 -0.145 0.000 2.462 90 H HA -0.015 4.541 4.556 0.000 0.000 0.292 90 H C 1.545 176.833 175.328 -0.067 0.000 1.049 90 H CA 1.311 57.305 56.048 -0.090 0.000 1.334 90 H CB 0.390 30.107 29.762 -0.074 0.000 1.404 90 H HN 0.094 nan 8.280 nan 0.000 0.544 91 R N -0.080 120.462 120.500 0.071 0.000 2.334 91 R HA 0.158 4.498 4.340 0.000 0.000 0.216 91 R C 1.100 177.403 176.300 0.006 0.000 0.905 91 R CA 0.324 56.438 56.100 0.024 0.000 1.064 91 R CB 0.161 30.461 30.300 0.000 0.000 1.046 91 R HN -0.016 nan 8.270 nan 0.000 0.508 92 R N 0.162 120.659 120.500 -0.005 0.000 2.508 92 R HA 0.245 4.585 4.340 0.000 0.000 0.300 92 R C 0.175 176.466 176.300 -0.015 0.000 0.970 92 R CA 0.343 56.434 56.100 -0.016 0.000 1.102 92 R CB 1.226 31.508 30.300 -0.031 0.000 1.246 92 R HN 0.441 nan 8.270 nan 0.000 0.539 93 G N 2.061 110.859 108.800 -0.004 0.000 2.198 93 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 93 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 93 G C -0.021 174.860 174.900 -0.031 0.000 1.025 93 G CA 0.281 45.378 45.100 -0.006 0.000 0.769 93 G HN 0.167 nan 8.290 nan 0.000 0.507 94 L N 0.655 121.841 121.223 -0.061 0.000 2.330 94 L HA 0.515 4.855 4.340 0.000 0.000 0.271 94 L C -1.671 175.126 176.870 -0.121 0.000 1.013 94 L CA -2.680 52.115 54.840 -0.076 0.000 0.816 94 L CB 1.943 43.957 42.059 -0.075 0.000 1.287 94 L HN -0.108 nan 8.230 nan 0.000 0.435 95 P HA -0.052 nan 4.420 nan 0.000 0.261 95 P C 0.468 177.687 177.300 -0.134 0.000 1.203 95 P CA 0.128 63.167 63.100 -0.102 0.000 0.767 95 P CB 0.753 32.425 31.700 -0.046 0.000 0.785 96 V N 1.366 121.152 119.914 -0.215 0.000 3.647 96 V HA 0.197 4.317 4.120 0.000 0.000 0.279 96 V C 2.172 178.214 176.094 -0.087 0.000 1.314 96 V CA 0.516 62.685 62.300 -0.218 0.000 1.125 96 V CB -0.929 30.658 31.823 -0.394 0.000 0.907 96 V HN 0.203 nan 8.190 nan 0.000 0.434 97 R N 1.644 122.105 120.500 -0.064 0.000 2.048 97 R HA 0.482 4.822 4.340 0.000 0.000 0.224 97 R C 1.417 177.728 176.300 0.019 0.000 1.163 97 R CA 1.536 57.626 56.100 -0.017 0.000 0.956 97 R CB -0.110 30.177 30.300 -0.021 0.000 0.849 97 R HN 0.643 nan 8.270 nan 0.000 0.435 98 G N -0.038 108.772 108.800 0.017 0.000 3.937 98 G HA2 0.030 3.990 3.960 0.000 0.000 0.232 98 G HA3 0.030 3.990 3.960 0.000 0.000 0.232 98 G C -1.140 173.772 174.900 0.020 0.000 3.605 98 G CA -0.714 44.405 45.100 0.032 0.000 0.702 98 G HN 0.135 nan 8.290 nan 0.000 0.296 99 Q N -0.233 119.576 119.800 0.015 0.000 2.240 99 Q HA 0.634 4.974 4.340 0.000 0.000 0.260 99 Q C 0.591 176.600 176.000 0.015 0.000 1.018 99 Q CA -1.112 54.696 55.803 0.010 0.000 0.898 99 Q CB 1.335 30.073 28.738 -0.000 0.000 1.301 99 Q HN 0.450 nan 8.270 nan 0.000 0.469 100 R N -0.331 120.175 120.500 0.011 0.000 3.268 100 R HA 0.086 4.426 4.340 0.000 0.000 0.217 100 R C 0.569 176.876 176.300 0.011 0.000 1.568 100 R CA 0.136 56.243 56.100 0.013 0.000 1.322 100 R CB -0.313 29.992 30.300 0.009 0.000 1.280 100 R HN 0.627 nan 8.270 nan 0.000 0.667 101 T N 1.418 115.982 114.554 0.015 0.000 2.996 101 T HA -0.197 4.153 4.350 0.000 0.000 0.271 101 T C 1.229 175.936 174.700 0.011 0.000 1.126 101 T CA 1.784 63.890 62.100 0.010 0.000 1.103 101 T CB -0.091 68.785 68.868 0.014 0.000 0.870 101 T HN 0.773 nan 8.240 nan 0.000 0.528 102 K N 0.212 120.621 120.400 0.014 0.000 2.280 102 K HA 0.038 4.358 4.320 0.000 0.000 0.202 102 K C 0.627 177.231 176.600 0.007 0.000 1.047 102 K CA 0.896 57.190 56.287 0.011 0.000 0.942 102 K CB -0.202 32.305 32.500 0.011 0.000 0.739 102 K HN 0.352 nan 8.250 nan 0.000 0.457 103 T N -0.389 114.169 114.554 0.006 0.000 2.693 103 T HA 0.150 4.500 4.350 0.000 0.000 0.304 103 T C -1.430 173.272 174.700 0.003 0.000 1.471 103 T CA -1.207 60.896 62.100 0.004 0.000 0.993 103 T CB 0.785 69.655 68.868 0.004 0.000 1.554 103 T HN 0.125 nan 8.240 nan 0.000 0.496 104 N N 0.666 119.367 118.700 0.002 0.000 2.650 104 N HA 0.019 4.759 4.740 0.000 0.000 0.300 104 N C -0.114 175.396 175.510 0.000 0.000 1.197 104 N CA 0.994 54.045 53.050 0.001 0.000 0.746 104 N CB -0.534 37.954 38.487 0.002 0.000 0.976 104 N HN 1.020 nan 8.380 nan 0.000 0.558 105 A N 1.224 124.043 122.820 -0.001 0.000 2.536 105 A HA 0.192 4.512 4.320 0.000 0.000 0.220 105 A C 1.520 179.101 177.584 -0.004 0.000 0.949 105 A CA -0.441 51.594 52.037 -0.003 0.000 1.224 105 A CB 0.355 19.352 19.000 -0.005 0.000 1.202 105 A HN 0.258 nan 8.150 nan 0.000 0.448 106 R N 0.400 120.899 120.500 -0.002 0.000 2.154 106 R HA -0.156 4.184 4.340 0.000 0.000 0.236 106 R C 1.823 178.122 176.300 -0.001 0.000 1.121 106 R CA 2.404 58.504 56.100 -0.001 0.000 0.915 106 R CB -1.389 28.911 30.300 0.000 0.000 0.856 106 R HN 0.472 nan 8.270 nan 0.000 0.431 107 T N 1.119 115.673 114.554 -0.001 0.000 2.802 107 T HA -0.209 4.141 4.350 0.000 0.000 0.269 107 T C 1.840 176.539 174.700 -0.002 0.000 1.062 107 T CA 1.938 64.038 62.100 0.000 0.000 1.133 107 T CB -0.169 68.700 68.868 0.002 0.000 0.852 107 T HN 0.168 nan 8.240 nan 0.000 0.485 108 R N 1.628 122.125 120.500 -0.005 0.000 2.052 108 R HA 0.004 4.344 4.340 0.000 0.000 0.224 108 R C 2.336 178.630 176.300 -0.010 0.000 1.165 108 R CA 1.725 57.819 56.100 -0.011 0.000 0.939 108 R CB -0.355 29.935 30.300 -0.017 0.000 0.834 108 R HN 0.452 nan 8.270 nan 0.000 0.435 109 K N -1.332 119.063 120.400 -0.009 0.000 1.991 109 K HA 0.155 4.475 4.320 0.000 0.000 0.212 109 K C 0.963 177.561 176.600 -0.004 0.000 1.049 109 K CA 1.392 57.674 56.287 -0.008 0.000 0.932 109 K CB -0.473 32.024 32.500 -0.006 0.000 0.717 109 K HN 0.404 nan 8.250 nan 0.000 0.441 110 G N -0.380 108.419 108.800 -0.003 0.000 2.291 110 G HA2 0.058 4.018 3.960 0.000 0.000 0.249 110 G HA3 0.058 4.018 3.960 0.000 0.000 0.249 110 G C -2.860 172.040 174.900 -0.001 0.000 1.340 110 G CA -0.563 44.536 45.100 -0.001 0.000 1.017 110 G HN 0.186 nan 8.290 nan 0.000 0.470 111 P HA 0.290 nan 4.420 nan 0.000 0.274 111 P C -0.616 176.683 177.300 -0.000 0.000 1.260 111 P CA -0.185 62.915 63.100 -0.000 0.000 0.793 111 P CB 0.503 32.202 31.700 -0.001 0.000 1.048 112 R N 1.019 121.519 120.500 -0.000 0.000 2.298 112 R HA 0.235 4.575 4.340 0.000 0.000 0.310 112 R C 0.295 176.595 176.300 -0.000 0.000 1.068 112 R CA -0.214 55.886 56.100 0.000 0.000 0.957 112 R CB 0.528 30.829 30.300 0.000 0.000 1.003 112 R HN 0.438 nan 8.270 nan 0.000 0.454 113 K N 3.651 124.051 120.400 0.000 0.000 2.724 113 K HA 0.211 4.531 4.320 0.000 0.000 0.198 113 K C -1.445 175.155 176.600 0.000 0.000 1.099 113 K CA -1.016 55.271 56.287 0.000 0.000 1.025 113 K CB 0.592 33.092 32.500 -0.000 0.000 1.509 113 K HN 0.540 nan 8.250 nan 0.000 0.564 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P CA 0.000 63.100 63.100 0.001 0.000 0.800 114 P CB 0.000 31.700 31.700 0.001 0.000 0.726