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 2c45_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLRTMLKSKI HRATVTCADL HYVGSVTIDA DLMDAADLLE GEQVTIVDID DATA SEQUENCE NGARLVTYAI TGERGSGVIG INGAAAHLVH PGDLVILIAY ATMDDARART DATA SEQUENCE YQPRIVFVDA YNKP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 L N 1.915 123.141 121.223 0.004 0.000 2.298 2 L HA 0.631 4.971 4.340 -0.000 0.000 0.284 2 L C -0.644 176.233 176.870 0.013 0.000 1.013 2 L CA -0.600 54.244 54.840 0.007 0.000 0.824 2 L CB 1.698 43.759 42.059 0.005 0.000 1.221 2 L HN 0.623 nan 8.230 nan 0.000 0.418 3 R N 1.115 121.628 120.500 0.022 0.000 2.532 3 R HA 0.408 4.748 4.340 -0.000 0.000 0.295 3 R C -0.165 176.164 176.300 0.050 0.000 0.968 3 R CA -0.661 55.459 56.100 0.032 0.000 0.916 3 R CB 2.296 32.620 30.300 0.039 0.000 1.124 3 R HN 0.466 nan 8.270 nan 0.000 0.463 4 T N 3.028 117.613 114.554 0.052 0.000 2.771 4 T HA 0.512 4.862 4.350 -0.000 0.000 0.291 4 T C -0.050 174.747 174.700 0.161 0.000 0.954 4 T CA -0.354 61.796 62.100 0.084 0.000 1.045 4 T CB 0.360 69.242 68.868 0.023 0.000 0.917 4 T HN 0.413 nan 8.240 nan 0.000 0.484 5 M N 3.975 123.706 119.600 0.218 0.000 2.593 5 M HA 0.411 4.891 4.480 -0.000 0.000 0.290 5 M C -0.905 175.511 176.300 0.194 0.000 1.244 5 M CA -1.289 54.153 55.300 0.238 0.000 0.857 5 M CB 2.126 34.831 32.600 0.174 0.000 1.738 5 M HN 0.502 nan 8.290 nan 0.000 0.461 6 L N 3.284 124.526 121.223 0.032 0.000 2.638 6 L HA 0.056 4.396 4.340 -0.000 0.000 0.273 6 L C 1.071 177.835 176.870 -0.176 0.000 1.147 6 L CA 1.033 55.727 54.840 -0.242 0.000 0.941 6 L CB -0.141 41.759 42.059 -0.266 0.000 1.251 6 L HN 0.761 nan 8.230 nan 0.000 0.479 7 K N 2.527 122.841 120.400 -0.143 0.000 2.168 7 K HA 0.126 4.446 4.320 -0.000 0.000 0.201 7 K C 0.034 176.525 176.600 -0.182 0.000 1.049 7 K CA 0.859 57.087 56.287 -0.099 0.000 0.974 7 K CB 0.338 32.878 32.500 0.067 0.000 0.792 7 K HN 0.771 nan 8.250 nan 0.000 0.463 8 S N -0.291 115.307 115.700 -0.170 0.000 2.570 8 S HA 0.462 4.932 4.470 -0.000 0.000 0.270 8 S C -1.454 173.052 174.600 -0.157 0.000 1.149 8 S CA -1.015 57.094 58.200 -0.152 0.000 0.837 8 S CB 2.227 65.373 63.200 -0.090 0.000 1.124 8 S HN 0.220 nan 8.310 nan 0.000 0.465 9 K N 1.452 121.775 120.400 -0.128 0.000 2.587 9 K HA 0.397 4.717 4.320 -0.000 0.000 0.256 9 K C -1.987 174.589 176.600 -0.040 0.000 0.974 9 K CA -0.606 55.627 56.287 -0.089 0.000 0.855 9 K CB 1.179 33.617 32.500 -0.103 0.000 1.292 9 K HN 0.803 nan 8.250 nan 0.000 0.444 10 I N 4.676 125.245 120.570 -0.002 0.000 2.282 10 I HA 0.101 4.271 4.170 -0.000 0.000 0.290 10 I C -0.231 175.946 176.117 0.100 0.000 1.090 10 I CA -0.793 60.524 61.300 0.029 0.000 1.231 10 I CB 0.245 38.252 38.000 0.012 0.000 1.434 10 I HN 0.565 nan 8.210 nan 0.000 0.487 11 H N 7.799 126.891 119.070 0.037 0.000 2.944 11 H HA 0.233 4.789 4.556 -0.000 0.000 0.278 11 H C 0.194 175.573 175.328 0.085 0.000 1.083 11 H CA -0.087 56.014 56.048 0.088 0.000 1.479 11 H CB 0.143 30.028 29.762 0.205 0.000 1.486 11 H HN 0.446 nan 8.280 nan 0.000 0.493 12 R N 1.868 122.217 120.500 -0.252 0.000 3.527 12 R HA -0.140 4.200 4.340 -0.000 0.000 0.288 12 R C -0.322 175.914 176.300 -0.107 0.000 1.146 12 R CA 0.592 56.534 56.100 -0.262 0.000 0.778 12 R CB -2.181 27.836 30.300 -0.471 0.000 1.289 12 R HN 0.603 nan 8.270 nan 0.000 0.454 13 A N 0.690 123.485 122.820 -0.043 0.000 2.366 13 A HA 0.482 4.802 4.320 -0.000 0.000 0.249 13 A C 0.619 178.199 177.584 -0.007 0.000 1.084 13 A CA 0.229 52.260 52.037 -0.011 0.000 0.794 13 A CB 0.524 19.527 19.000 0.006 0.000 1.034 13 A HN 0.198 nan 8.150 nan 0.000 0.491 14 T N 1.462 116.024 114.554 0.012 0.000 2.767 14 T HA 0.394 4.744 4.350 -0.000 0.000 0.284 14 T C -0.036 174.679 174.700 0.024 0.000 0.973 14 T CA -0.392 61.720 62.100 0.020 0.000 0.996 14 T CB 1.033 69.924 68.868 0.038 0.000 0.927 14 T HN 0.420 nan 8.240 nan 0.000 0.456 15 V N 5.151 125.078 119.914 0.022 0.000 2.420 15 V HA -0.015 4.105 4.120 -0.000 0.000 0.274 15 V C 1.701 177.811 176.094 0.027 0.000 1.003 15 V CA 0.497 62.811 62.300 0.022 0.000 1.092 15 V CB -0.401 31.437 31.823 0.024 0.000 1.002 15 V HN 1.039 nan 8.190 nan 0.000 0.473 16 T N 4.039 118.606 114.554 0.022 0.000 2.588 16 T HA -0.121 4.229 4.350 -0.000 0.000 0.261 16 T C 0.858 175.569 174.700 0.018 0.000 1.069 16 T CA 1.850 63.961 62.100 0.018 0.000 1.172 16 T CB 0.011 68.886 68.868 0.013 0.000 0.863 16 T HN 0.932 nan 8.240 nan 0.000 0.408 17 C N -0.269 119.043 119.300 0.020 0.000 3.157 17 C HA 0.957 5.417 4.460 -0.000 0.000 0.368 17 C C -1.307 173.704 174.990 0.034 0.000 1.623 17 C CA -0.612 58.420 59.018 0.023 0.000 1.530 17 C CB 1.069 28.820 27.740 0.018 0.000 2.152 17 C HN 0.734 nan 8.230 nan 0.000 0.456 18 A N 1.292 124.137 122.820 0.041 0.000 2.549 18 A HA 0.588 4.908 4.320 -0.000 0.000 0.306 18 A C -1.895 175.727 177.584 0.063 0.000 1.053 18 A CA 0.200 52.271 52.037 0.056 0.000 0.892 18 A CB 0.708 19.754 19.000 0.077 0.000 1.329 18 A HN 1.166 nan 8.150 nan 0.000 0.388 19 D N 2.409 122.855 120.400 0.077 0.000 2.686 19 D HA 0.445 5.085 4.640 -0.000 0.000 0.249 19 D C 0.640 177.021 176.300 0.136 0.000 1.260 19 D CA -0.572 53.487 54.000 0.098 0.000 0.910 19 D CB 1.437 42.297 40.800 0.101 0.000 1.323 19 D HN 0.271 nan 8.370 nan 0.000 0.561 20 L N 3.552 124.868 121.223 0.156 0.000 2.042 20 L HA 0.052 4.391 4.340 -0.000 0.000 0.210 20 L C 0.234 177.263 176.870 0.265 0.000 1.076 20 L CA 1.938 56.907 54.840 0.216 0.000 0.749 20 L CB -0.953 41.241 42.059 0.225 0.000 0.893 20 L HN 0.552 nan 8.230 nan 0.000 0.432 21 H N -2.308 116.824 119.070 0.103 0.000 2.488 21 H HA 0.374 4.930 4.556 -0.000 0.000 0.347 21 H C -1.107 174.344 175.328 0.205 0.000 1.174 21 H CA -0.405 55.718 56.048 0.124 0.000 1.307 21 H CB 0.323 30.152 29.762 0.111 0.000 1.517 21 H HN 0.079 nan 8.280 nan 0.000 0.554 22 Y N -0.177 120.155 120.300 0.054 0.000 2.585 22 Y HA -0.234 4.316 4.550 -0.000 0.000 0.029 22 Y C -1.183 174.739 175.900 0.036 0.000 1.781 22 Y CA 0.020 58.147 58.100 0.045 0.000 1.362 22 Y CB -0.814 37.687 38.460 0.068 0.000 2.012 22 Y HN 0.406 nan 8.280 nan 0.000 0.266 23 V N 4.630 124.395 119.914 -0.248 0.000 2.713 23 V HA 0.817 4.937 4.120 -0.000 0.000 0.307 23 V C 0.838 176.940 176.094 0.013 0.000 1.052 23 V CA 0.364 62.622 62.300 -0.071 0.000 0.967 23 V CB 1.730 33.520 31.823 -0.054 0.000 1.019 23 V HN 1.247 nan 8.190 nan 0.000 0.459 24 G N 1.127 109.948 108.800 0.035 0.000 4.983 24 G HA2 0.340 4.300 3.960 -0.000 0.000 0.209 24 G HA3 0.340 4.300 3.960 -0.000 0.000 0.209 24 G C 0.385 175.133 174.900 -0.253 0.000 0.863 24 G CA 1.011 46.126 45.100 0.025 0.000 0.793 24 G HN 1.255 nan 8.290 nan 0.000 0.341 25 S N -1.061 114.402 115.700 -0.395 0.000 4.155 25 S HA -0.362 4.108 4.470 -0.000 0.000 0.538 25 S C 0.465 174.893 174.600 -0.286 0.000 1.768 25 S CA 1.454 59.344 58.200 -0.515 0.000 4.139 25 S CB -1.335 61.141 63.200 -1.208 0.000 0.908 25 S HN 1.309 nan 8.310 nan 0.000 0.461 26 V N 2.987 122.722 119.914 -0.299 0.000 2.378 26 V HA 0.655 4.775 4.120 -0.000 0.000 0.288 26 V C 0.424 176.458 176.094 -0.100 0.000 1.016 26 V CA -0.094 62.120 62.300 -0.144 0.000 0.840 26 V CB 1.052 32.811 31.823 -0.107 0.000 0.994 26 V HN 1.113 nan 8.190 nan 0.000 0.431 27 T N 3.821 118.346 114.554 -0.048 0.000 2.738 27 T HA 0.750 5.100 4.350 -0.000 0.000 0.298 27 T C -0.427 174.271 174.700 -0.004 0.000 0.962 27 T CA -0.334 61.759 62.100 -0.012 0.000 0.972 27 T CB 0.423 69.297 68.868 0.010 0.000 0.928 27 T HN 0.374 nan 8.240 nan 0.000 0.474 28 I N 2.383 122.954 120.570 0.002 0.000 2.525 28 I HA 0.310 4.480 4.170 -0.000 0.000 0.301 28 I C 0.557 176.681 176.117 0.011 0.000 0.992 28 I CA -1.188 60.115 61.300 0.005 0.000 1.162 28 I CB 1.422 39.424 38.000 0.004 0.000 1.332 28 I HN 0.623 nan 8.210 nan 0.000 0.458 29 D N 3.765 124.172 120.400 0.011 0.000 2.531 29 D HA -0.012 4.627 4.640 -0.000 0.000 0.239 29 D C 1.009 177.316 176.300 0.012 0.000 1.144 29 D CA 0.367 54.375 54.000 0.012 0.000 0.869 29 D CB 1.461 42.270 40.800 0.014 0.000 1.160 29 D HN 0.708 nan 8.370 nan 0.000 0.484 30 A N 5.269 128.097 122.820 0.013 0.000 1.896 30 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 30 A C 1.796 179.386 177.584 0.010 0.000 1.206 30 A CA 1.970 54.014 52.037 0.013 0.000 0.647 30 A CB -0.394 18.614 19.000 0.013 0.000 0.828 30 A HN 0.765 nan 8.150 nan 0.000 0.455 31 D N -0.147 120.258 120.400 0.009 0.000 2.133 31 D HA -0.174 4.466 4.640 -0.000 0.000 0.195 31 D C 1.973 178.274 176.300 0.003 0.000 0.997 31 D CA 1.506 55.510 54.000 0.007 0.000 0.840 31 D CB -0.342 40.463 40.800 0.009 0.000 0.947 31 D HN 0.506 nan 8.370 nan 0.000 0.452 32 L N 0.189 121.415 121.223 0.004 0.000 2.046 32 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 32 L C 2.725 179.592 176.870 -0.005 0.000 1.077 32 L CA 0.803 55.642 54.840 -0.001 0.000 0.747 32 L CB -0.324 41.738 42.059 0.004 0.000 0.896 32 L HN 0.029 nan 8.230 nan 0.000 0.432 33 M N -0.625 118.976 119.600 0.002 0.000 2.159 33 M HA -0.190 4.290 4.480 -0.000 0.000 0.263 33 M C 1.699 177.999 176.300 0.001 0.000 1.063 33 M CA 1.468 56.770 55.300 0.004 0.000 1.110 33 M CB -0.440 32.167 32.600 0.013 0.000 1.374 33 M HN 0.258 nan 8.290 nan 0.000 0.411 34 D N 0.604 121.005 120.400 0.000 0.000 2.103 34 D HA -0.036 4.604 4.640 -0.000 0.000 0.199 34 D C 2.048 178.342 176.300 -0.011 0.000 0.978 34 D CA 1.457 55.457 54.000 -0.001 0.000 0.829 34 D CB -0.278 40.523 40.800 0.001 0.000 0.981 34 D HN 0.293 nan 8.370 nan 0.000 0.464 35 A N 1.378 124.188 122.820 -0.017 0.000 1.883 35 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 35 A C 2.171 179.726 177.584 -0.048 0.000 1.186 35 A CA 2.258 54.276 52.037 -0.032 0.000 0.624 35 A CB -0.557 18.424 19.000 -0.032 0.000 0.822 35 A HN 0.255 nan 8.150 nan 0.000 0.444 36 A N -1.176 121.618 122.820 -0.043 0.000 2.307 36 A HA 0.374 4.694 4.320 -0.000 0.000 0.218 36 A C 0.496 178.057 177.584 -0.038 0.000 1.228 36 A CA 0.803 52.807 52.037 -0.055 0.000 0.857 36 A CB -0.572 18.400 19.000 -0.047 0.000 0.897 36 A HN 0.717 nan 8.150 nan 0.000 0.495 37 D N -0.838 119.550 120.400 -0.021 0.000 3.617 37 D HA -0.144 4.496 4.640 -0.000 0.000 0.226 37 D C -0.732 175.570 176.300 0.004 0.000 1.125 37 D CA 0.887 54.885 54.000 -0.004 0.000 1.083 37 D CB -1.292 39.509 40.800 0.001 0.000 0.833 37 D HN 0.379 nan 8.370 nan 0.000 0.399 38 L N 2.725 123.954 121.223 0.010 0.000 2.445 38 L HA 0.553 4.893 4.340 -0.000 0.000 0.262 38 L C -0.188 176.699 176.870 0.028 0.000 0.974 38 L CA -1.112 53.740 54.840 0.020 0.000 0.822 38 L CB 1.741 43.810 42.059 0.016 0.000 1.339 38 L HN 0.186 nan 8.230 nan 0.000 0.409 39 L N 1.474 122.719 121.223 0.037 0.000 2.317 39 L HA 0.415 4.755 4.340 -0.000 0.000 0.281 39 L C 0.308 177.209 176.870 0.052 0.000 1.024 39 L CA -0.601 54.262 54.840 0.039 0.000 0.810 39 L CB 1.706 43.787 42.059 0.035 0.000 1.240 39 L HN 0.629 nan 8.230 nan 0.000 0.427 40 E N 2.671 122.902 120.200 0.052 0.000 2.606 40 E HA 0.215 4.564 4.350 -0.000 0.000 0.248 40 E C 0.254 176.904 176.600 0.083 0.000 1.005 40 E CA 0.617 57.061 56.400 0.073 0.000 0.946 40 E CB 0.178 29.916 29.700 0.062 0.000 0.928 40 E HN 0.804 nan 8.360 nan 0.000 0.494 41 G N 4.067 112.948 108.800 0.134 0.000 2.897 41 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.436 41 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.436 41 G C -0.631 174.329 174.900 0.099 0.000 1.079 41 G CA 0.059 45.233 45.100 0.122 0.000 1.090 41 G HN 0.600 nan 8.290 nan 0.000 0.480 42 E N 0.975 121.258 120.200 0.139 0.000 2.649 42 E HA 0.180 4.530 4.350 -0.000 0.000 0.308 42 E C -0.099 176.575 176.600 0.123 0.000 1.017 42 E CA -0.649 55.812 56.400 0.103 0.000 0.848 42 E CB 0.952 30.699 29.700 0.077 0.000 1.240 42 E HN 0.576 nan 8.360 nan 0.000 0.421 43 Q N 2.398 122.264 119.800 0.110 0.000 2.247 43 Q HA 0.159 4.499 4.340 -0.000 0.000 0.288 43 Q C -1.000 175.063 176.000 0.105 0.000 1.079 43 Q CA 0.393 56.263 55.803 0.112 0.000 0.932 43 Q CB 0.609 29.404 28.738 0.095 0.000 1.133 43 Q HN 0.225 nan 8.270 nan 0.000 0.377 44 V N 3.749 123.716 119.914 0.088 0.000 2.656 44 V HA 0.358 4.478 4.120 -0.000 0.000 0.307 44 V C -0.129 176.006 176.094 0.067 0.000 1.051 44 V CA -0.776 61.565 62.300 0.070 0.000 0.893 44 V CB 2.326 34.169 31.823 0.033 0.000 0.999 44 V HN 0.737 nan 8.190 nan 0.000 0.426 45 T N 5.620 120.229 114.554 0.092 0.000 2.867 45 T HA 0.688 5.038 4.350 -0.000 0.000 0.282 45 T C -0.373 174.360 174.700 0.055 0.000 1.000 45 T CA -0.170 61.984 62.100 0.090 0.000 1.042 45 T CB 0.951 69.920 68.868 0.169 0.000 0.973 45 T HN 0.393 nan 8.240 nan 0.000 0.465 46 I N 3.103 123.695 120.570 0.035 0.000 2.465 46 I HA 0.504 4.674 4.170 -0.000 0.000 0.291 46 I C -0.509 175.621 176.117 0.021 0.000 1.014 46 I CA -1.216 60.095 61.300 0.019 0.000 1.093 46 I CB 1.959 39.956 38.000 -0.006 0.000 1.267 46 I HN 0.347 nan 8.210 nan 0.000 0.431 47 V N 1.620 121.549 119.914 0.026 0.000 2.483 47 V HA 0.498 4.618 4.120 -0.000 0.000 0.297 47 V C -0.707 175.397 176.094 0.017 0.000 1.027 47 V CA -0.561 61.755 62.300 0.026 0.000 0.855 47 V CB 1.892 33.741 31.823 0.043 0.000 0.995 47 V HN 0.683 nan 8.190 nan 0.000 0.424 48 D N 3.910 124.314 120.400 0.007 0.000 2.411 48 D HA 0.336 4.976 4.640 -0.000 0.000 0.225 48 D C 0.965 177.273 176.300 0.013 0.000 1.156 48 D CA -0.260 53.742 54.000 0.003 0.000 0.874 48 D CB 1.520 42.312 40.800 -0.014 0.000 1.034 48 D HN 0.521 nan 8.370 nan 0.000 0.502 49 I N 3.401 123.979 120.570 0.015 0.000 2.194 49 I HA -0.300 3.870 4.170 -0.000 0.000 0.246 49 I C 1.645 177.773 176.117 0.018 0.000 1.093 49 I CA 1.444 62.754 61.300 0.017 0.000 1.355 49 I CB -0.222 37.783 38.000 0.008 0.000 1.046 49 I HN 0.394 nan 8.210 nan 0.000 0.413 50 D N 0.024 120.437 120.400 0.020 0.000 2.178 50 D HA -0.149 4.491 4.640 -0.000 0.000 0.202 50 D C 1.247 177.567 176.300 0.034 0.000 0.974 50 D CA 1.384 55.401 54.000 0.028 0.000 0.841 50 D CB -0.283 40.540 40.800 0.038 0.000 0.953 50 D HN 0.582 nan 8.370 nan 0.000 0.478 51 N N -1.851 116.870 118.700 0.034 0.000 2.240 51 N HA 0.168 4.908 4.740 -0.000 0.000 0.240 51 N C 0.974 176.500 175.510 0.027 0.000 1.277 51 N CA 0.133 53.206 53.050 0.038 0.000 0.873 51 N CB 0.519 39.043 38.487 0.061 0.000 1.222 51 N HN 0.030 nan 8.380 nan 0.000 0.507 52 G N -0.556 108.257 108.800 0.021 0.000 2.233 52 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.270 52 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.270 52 G C 0.487 175.395 174.900 0.014 0.000 1.011 52 G CA 0.390 45.501 45.100 0.019 0.000 0.762 52 G HN 0.898 nan 8.290 nan 0.000 0.511 53 A N -0.546 122.277 122.820 0.005 0.000 2.386 53 A HA 0.766 5.086 4.320 -0.000 0.000 0.246 53 A C 0.825 178.409 177.584 -0.001 0.000 1.089 53 A CA 0.335 52.369 52.037 -0.005 0.000 0.790 53 A CB 0.413 19.394 19.000 -0.033 0.000 1.042 53 A HN 0.677 nan 8.150 nan 0.000 0.497 54 R N 0.336 120.834 120.500 -0.002 0.000 2.549 54 R HA 0.482 4.822 4.340 -0.000 0.000 0.291 54 R C -1.688 174.612 176.300 0.001 0.000 1.164 54 R CA -0.271 55.832 56.100 0.006 0.000 0.973 54 R CB 1.256 31.564 30.300 0.014 0.000 1.210 54 R HN 0.655 nan 8.270 nan 0.000 0.422 55 L N 1.666 122.891 121.223 0.002 0.000 2.301 55 L HA 0.781 5.120 4.340 -0.000 0.000 0.264 55 L C -0.571 176.306 176.870 0.012 0.000 1.016 55 L CA -1.427 53.411 54.840 -0.002 0.000 0.821 55 L CB 2.424 44.472 42.059 -0.017 0.000 1.346 55 L HN 0.176 nan 8.230 nan 0.000 0.429 56 V N 0.117 120.039 119.914 0.013 0.000 2.482 56 V HA 0.670 4.790 4.120 -0.000 0.000 0.295 56 V C -0.329 175.786 176.094 0.035 0.000 1.026 56 V CA -0.227 62.091 62.300 0.030 0.000 0.856 56 V CB 1.632 33.471 31.823 0.027 0.000 1.001 56 V HN 0.904 nan 8.190 nan 0.000 0.424 57 T N 3.339 117.916 114.554 0.038 0.000 2.731 57 T HA 0.627 4.977 4.350 -0.000 0.000 0.300 57 T C -1.294 173.457 174.700 0.085 0.000 1.283 57 T CA -0.417 61.715 62.100 0.052 0.000 1.005 57 T CB 1.488 70.316 68.868 -0.066 0.000 1.420 57 T HN 0.618 nan 8.240 nan 0.000 0.503 58 Y N 0.646 120.953 120.300 0.011 0.000 2.334 58 Y HA 0.839 5.389 4.550 -0.000 0.000 0.325 58 Y C -0.080 175.829 175.900 0.016 0.000 1.308 58 Y CA -1.147 56.961 58.100 0.014 0.000 1.389 58 Y CB 0.166 38.631 38.460 0.008 0.000 1.328 58 Y HN 0.733 nan 8.280 nan 0.000 0.532 59 A N 1.934 124.815 122.820 0.101 0.000 2.350 59 A HA 0.760 5.080 4.320 -0.000 0.000 0.324 59 A C -1.111 176.521 177.584 0.080 0.000 1.118 59 A CA -0.929 51.111 52.037 0.004 0.000 0.783 59 A CB 0.603 19.619 19.000 0.027 0.000 1.236 59 A HN 0.755 nan 8.150 nan 0.000 0.457 60 I N 1.446 122.030 120.570 0.023 0.000 2.474 60 I HA 0.262 4.432 4.170 -0.000 0.000 0.294 60 I C -0.062 176.083 176.117 0.046 0.000 1.005 60 I CA -0.515 60.828 61.300 0.071 0.000 1.113 60 I CB 2.328 40.372 38.000 0.074 0.000 1.289 60 I HN 0.612 nan 8.210 nan 0.000 0.436 61 T N 4.831 119.417 114.554 0.053 0.000 2.799 61 T HA 0.271 4.621 4.350 -0.000 0.000 0.296 61 T C 0.505 175.225 174.700 0.034 0.000 0.947 61 T CA -0.322 61.801 62.100 0.038 0.000 1.141 61 T CB 0.763 69.653 68.868 0.037 0.000 0.891 61 T HN 0.813 nan 8.240 nan 0.000 0.533 62 G N 1.914 110.729 108.800 0.024 0.000 2.613 62 G HA2 0.489 4.449 3.960 -0.000 0.000 0.303 62 G HA3 0.489 4.449 3.960 -0.000 0.000 0.303 62 G C -0.492 174.418 174.900 0.017 0.000 1.312 62 G CA -0.730 44.383 45.100 0.021 0.000 1.036 62 G HN 0.712 nan 8.290 nan 0.000 0.513 63 E N -0.565 119.643 120.200 0.013 0.000 2.390 63 E HA 0.173 4.523 4.350 -0.000 0.000 0.261 63 E C 0.338 176.943 176.600 0.009 0.000 1.076 63 E CA -0.212 56.194 56.400 0.010 0.000 0.905 63 E CB 0.599 30.303 29.700 0.005 0.000 0.984 63 E HN 0.264 nan 8.360 nan 0.000 0.427 64 R N 1.083 121.588 120.500 0.008 0.000 2.641 64 R HA 0.158 4.498 4.340 -0.000 0.000 0.269 64 R C 1.088 177.393 176.300 0.008 0.000 1.074 64 R CA 0.744 56.849 56.100 0.009 0.000 1.133 64 R CB 0.513 30.818 30.300 0.009 0.000 1.029 64 R HN 0.912 nan 8.270 nan 0.000 0.488 65 G N 0.625 109.432 108.800 0.011 0.000 2.413 65 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.259 65 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.259 65 G C 1.023 175.927 174.900 0.007 0.000 1.003 65 G CA 1.182 46.290 45.100 0.012 0.000 0.629 65 G HN 0.704 nan 8.290 nan 0.000 0.548 66 S N 0.406 116.107 115.700 0.002 0.000 2.500 66 S HA 0.273 4.743 4.470 -0.000 0.000 0.239 66 S C 2.367 176.966 174.600 -0.002 0.000 0.989 66 S CA 1.272 59.468 58.200 -0.006 0.000 0.951 66 S CB -0.611 62.587 63.200 -0.004 0.000 0.759 66 S HN 2.385 nan 8.310 nan 0.000 0.523 67 G N 0.798 109.605 108.800 0.012 0.000 2.296 67 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.282 67 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.282 67 G C 0.107 175.018 174.900 0.018 0.000 1.014 67 G CA 0.298 45.412 45.100 0.024 0.000 0.812 67 G HN 0.656 nan 8.290 nan 0.000 0.508 68 V N 0.104 120.024 119.914 0.011 0.000 2.740 68 V HA 0.435 4.555 4.120 -0.000 0.000 0.303 68 V C 1.036 177.137 176.094 0.011 0.000 1.054 68 V CA 0.725 63.031 62.300 0.009 0.000 1.106 68 V CB 1.359 33.186 31.823 0.008 0.000 0.957 68 V HN 0.355 nan 8.190 nan 0.000 0.486 69 I N 3.755 124.331 120.570 0.010 0.000 2.678 69 I HA 0.336 4.506 4.170 -0.000 0.000 0.269 69 I C 0.285 176.405 176.117 0.005 0.000 1.323 69 I CA -0.049 61.255 61.300 0.006 0.000 0.982 69 I CB 1.196 39.201 38.000 0.009 0.000 1.321 69 I HN 0.735 nan 8.210 nan 0.000 0.519 70 G N 5.023 113.824 108.800 0.001 0.000 2.400 70 G HA2 0.800 4.760 3.960 -0.000 0.000 0.333 70 G HA3 0.800 4.760 3.960 -0.000 0.000 0.333 70 G C -0.725 174.169 174.900 -0.009 0.000 1.143 70 G CA -0.464 44.638 45.100 0.005 0.000 0.914 70 G HN 0.356 nan 8.290 nan 0.000 0.480 71 I N 1.673 122.243 120.570 -0.001 0.000 2.371 71 I HA 0.175 4.345 4.170 -0.000 0.000 0.282 71 I C -0.802 175.321 176.117 0.009 0.000 1.031 71 I CA -0.769 60.522 61.300 -0.015 0.000 1.180 71 I CB 1.231 39.223 38.000 -0.014 0.000 1.336 71 I HN 0.273 nan 8.210 nan 0.000 0.467 72 N N 5.360 124.056 118.700 -0.006 0.000 2.422 72 N HA 0.567 5.307 4.740 -0.000 0.000 0.266 72 N C 0.206 175.732 175.510 0.027 0.000 1.007 72 N CA -0.164 52.907 53.050 0.034 0.000 0.941 72 N CB 1.548 40.066 38.487 0.051 0.000 1.115 72 N HN 0.806 nan 8.380 nan 0.000 0.492 73 G N 1.329 110.170 108.800 0.068 0.000 3.188 73 G HA2 0.204 4.164 3.960 -0.000 0.000 0.683 73 G HA3 0.204 4.164 3.960 -0.000 0.000 0.683 73 G C 0.855 175.783 174.900 0.046 0.000 1.164 73 G CA 0.042 45.179 45.100 0.063 0.000 1.059 73 G HN 1.393 nan 8.290 nan 0.000 0.570 74 A N 1.249 124.115 122.820 0.078 0.000 1.282 74 A HA 0.026 4.346 4.320 -0.000 0.000 0.224 74 A C 2.772 180.368 177.584 0.019 0.000 0.457 74 A CA 3.264 55.291 52.037 -0.016 0.000 1.095 74 A CB -1.761 17.205 19.000 -0.056 0.000 1.470 74 A HN 2.881 nan 8.150 nan 0.000 0.723 75 A N -0.303 122.525 122.820 0.013 0.000 2.225 75 A HA 0.404 4.724 4.320 -0.000 0.000 0.215 75 A C 2.310 179.919 177.584 0.042 0.000 1.164 75 A CA 1.751 53.788 52.037 0.001 0.000 0.710 75 A CB -1.032 17.949 19.000 -0.031 0.000 0.780 75 A HN 2.239 nan 8.150 nan 0.000 0.473 76 A N -0.698 122.203 122.820 0.135 0.000 2.067 76 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 76 A C 1.222 178.925 177.584 0.199 0.000 1.158 76 A CA 0.571 52.700 52.037 0.154 0.000 0.661 76 A CB -0.532 18.576 19.000 0.179 0.000 0.801 76 A HN 0.753 nan 8.150 nan 0.000 0.452 77 H N -2.485 116.608 119.070 0.038 0.000 2.497 77 H HA 0.455 5.011 4.556 -0.000 0.000 0.331 77 H C 1.103 176.358 175.328 -0.121 0.000 1.457 77 H CA -0.563 55.542 56.048 0.094 0.000 1.459 77 H CB 0.477 30.285 29.762 0.076 0.000 1.728 77 H HN 0.098 nan 8.280 nan 0.000 0.691 78 L N -1.572 119.669 121.223 0.030 0.000 3.449 78 L HA -0.338 4.001 4.340 -0.000 0.000 0.077 78 L C 0.081 176.689 176.870 -0.437 0.000 4.433 78 L CA 1.524 56.288 54.840 -0.126 0.000 0.491 78 L CB -1.459 40.567 42.059 -0.054 0.000 3.547 78 L HN 0.279 nan 8.230 nan 0.000 0.760 79 V N 0.465 120.096 119.914 -0.472 0.000 2.435 79 V HA 0.542 4.662 4.120 -0.000 0.000 0.290 79 V C -0.097 175.669 176.094 -0.547 0.000 1.030 79 V CA -0.600 61.448 62.300 -0.420 0.000 0.881 79 V CB 1.387 33.111 31.823 -0.166 0.000 0.983 79 V HN 0.218 nan 8.190 nan 0.000 0.445 80 H N 3.156 122.238 119.070 0.020 0.000 2.855 80 H HA 0.522 5.077 4.556 -0.000 0.000 0.363 80 H C -2.692 172.642 175.328 0.010 0.000 1.185 80 H CA -2.327 53.730 56.048 0.013 0.000 1.174 80 H CB 2.014 31.780 29.762 0.008 0.000 1.857 80 H HN 0.327 nan 8.280 nan 0.000 0.565 81 P HA 0.062 nan 4.420 nan 0.000 0.270 81 P C 0.828 178.170 177.300 0.071 0.000 1.223 81 P CA 1.168 64.316 63.100 0.079 0.000 0.785 81 P CB 0.327 32.061 31.700 0.057 0.000 0.923 82 G N 0.256 109.085 108.800 0.048 0.000 2.168 82 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.263 82 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.263 82 G C -0.418 174.507 174.900 0.042 0.000 0.977 82 G CA 0.020 45.145 45.100 0.041 0.000 0.659 82 G HN 0.524 nan 8.290 nan 0.000 0.533 83 D N 0.044 120.472 120.400 0.047 0.000 2.198 83 D HA 0.552 5.192 4.640 -0.000 0.000 0.245 83 D C 0.699 177.009 176.300 0.018 0.000 1.079 83 D CA -0.330 53.693 54.000 0.038 0.000 0.854 83 D CB 1.151 41.977 40.800 0.044 0.000 1.148 83 D HN 0.214 nan 8.370 nan 0.000 0.456 84 L N 2.735 123.962 121.223 0.008 0.000 2.283 84 L HA 0.363 4.703 4.340 -0.000 0.000 0.287 84 L C 0.236 177.101 176.870 -0.008 0.000 1.073 84 L CA -0.643 54.192 54.840 -0.010 0.000 0.822 84 L CB 0.265 42.309 42.059 -0.024 0.000 1.186 84 L HN 0.214 nan 8.230 nan 0.000 0.436 85 V N 1.580 121.489 119.914 -0.008 0.000 3.229 85 V HA 0.672 4.792 4.120 -0.000 0.000 0.310 85 V C -0.329 175.769 176.094 0.007 0.000 1.206 85 V CA -0.914 61.387 62.300 0.000 0.000 1.051 85 V CB 2.431 34.253 31.823 -0.002 0.000 1.183 85 V HN 0.505 nan 8.190 nan 0.000 0.466 86 I N 0.966 121.552 120.570 0.026 0.000 2.569 86 I HA 0.481 4.651 4.170 -0.000 0.000 0.290 86 I C -1.031 175.108 176.117 0.037 0.000 1.088 86 I CA -0.420 60.911 61.300 0.051 0.000 1.047 86 I CB 2.055 40.110 38.000 0.092 0.000 1.237 86 I HN 0.461 nan 8.210 nan 0.000 0.421 87 L N 6.690 127.931 121.223 0.030 0.000 2.309 87 L HA 0.656 4.996 4.340 -0.000 0.000 0.282 87 L C -0.626 176.242 176.870 -0.003 0.000 1.036 87 L CA -0.584 54.265 54.840 0.014 0.000 0.806 87 L CB 1.428 43.491 42.059 0.006 0.000 1.220 87 L HN 0.425 nan 8.230 nan 0.000 0.429 88 I N 2.288 122.855 120.570 -0.005 0.000 2.582 88 I HA 0.653 4.823 4.170 -0.000 0.000 0.292 88 I C -0.440 175.638 176.117 -0.066 0.000 1.066 88 I CA -0.627 60.623 61.300 -0.083 0.000 1.053 88 I CB 2.240 40.176 38.000 -0.106 0.000 1.241 88 I HN 0.649 nan 8.210 nan 0.000 0.421 89 A N 5.529 128.259 122.820 -0.149 0.000 2.340 89 A HA 0.741 5.061 4.320 -0.000 0.000 0.297 89 A C -1.209 176.305 177.584 -0.117 0.000 1.195 89 A CA -0.364 51.649 52.037 -0.040 0.000 0.769 89 A CB 0.499 19.497 19.000 -0.004 0.000 1.163 89 A HN 0.593 nan 8.150 nan 0.000 0.472 90 Y N 1.325 121.640 120.300 0.026 0.000 2.576 90 Y HA 0.701 5.251 4.550 -0.000 0.000 0.406 90 Y C 0.993 176.923 175.900 0.051 0.000 1.381 90 Y CA 0.095 58.216 58.100 0.035 0.000 1.763 90 Y CB 0.705 39.183 38.460 0.029 0.000 1.736 90 Y HN 1.124 nan 8.280 nan 0.000 0.634 91 A N -0.243 122.731 122.820 0.257 0.000 2.449 91 A HA 0.391 4.711 4.320 -0.000 0.000 0.304 91 A C -0.581 177.082 177.584 0.132 0.000 1.004 91 A CA -0.512 51.621 52.037 0.160 0.000 0.871 91 A CB -0.627 18.462 19.000 0.148 0.000 1.092 91 A HN 0.773 nan 8.150 nan 0.000 0.364 92 T N 0.832 115.437 114.554 0.085 0.000 2.919 92 T HA 0.705 5.055 4.350 -0.000 0.000 0.302 92 T C 0.263 174.987 174.700 0.039 0.000 1.031 92 T CA 0.075 62.209 62.100 0.057 0.000 1.127 92 T CB 0.089 68.976 68.868 0.032 0.000 0.952 92 T HN 0.796 nan 8.240 nan 0.000 0.540 93 M N 1.519 121.136 119.600 0.029 0.000 2.622 93 M HA 0.370 4.850 4.480 -0.000 0.000 0.276 93 M C -1.058 175.239 176.300 -0.004 0.000 1.265 93 M CA -1.054 54.245 55.300 -0.001 0.000 0.850 93 M CB 2.075 34.663 32.600 -0.019 0.000 1.720 93 M HN 0.643 nan 8.290 nan 0.000 0.465 94 D N 0.737 121.124 120.400 -0.022 0.000 2.389 94 D HA 0.031 4.670 4.640 -0.000 0.000 0.247 94 D C 0.591 176.884 176.300 -0.011 0.000 1.128 94 D CA 0.499 54.489 54.000 -0.016 0.000 0.884 94 D CB 0.919 41.704 40.800 -0.025 0.000 1.194 94 D HN 0.669 nan 8.370 nan 0.000 0.441 95 D N 2.551 122.950 120.400 -0.002 0.000 2.332 95 D HA -0.233 4.407 4.640 -0.000 0.000 0.209 95 D C 1.471 177.771 176.300 0.001 0.000 0.988 95 D CA 1.644 55.647 54.000 0.005 0.000 0.912 95 D CB 0.115 40.918 40.800 0.005 0.000 0.899 95 D HN 0.428 nan 8.370 nan 0.000 0.477 96 A N 0.359 123.173 122.820 -0.010 0.000 1.835 96 A HA -0.106 4.214 4.320 -0.000 0.000 0.213 96 A C 2.167 179.738 177.584 -0.023 0.000 1.210 96 A CA 1.042 53.071 52.037 -0.014 0.000 0.605 96 A CB -0.288 18.700 19.000 -0.021 0.000 0.860 96 A HN 0.121 nan 8.150 nan 0.000 0.447 97 R N 0.470 120.939 120.500 -0.051 0.000 2.117 97 R HA -0.142 4.198 4.340 -0.000 0.000 0.243 97 R C 2.258 178.530 176.300 -0.046 0.000 1.143 97 R CA 1.501 57.541 56.100 -0.101 0.000 0.968 97 R CB -1.654 28.539 30.300 -0.180 0.000 0.863 97 R HN 0.500 nan 8.270 nan 0.000 0.444 98 A N 2.405 125.224 122.820 -0.002 0.000 1.884 98 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 98 A C 2.361 179.990 177.584 0.076 0.000 1.197 98 A CA 1.943 54.014 52.037 0.057 0.000 0.637 98 A CB -0.479 18.547 19.000 0.044 0.000 0.827 98 A HN 0.327 nan 8.150 nan 0.000 0.450 99 R N -0.308 120.220 120.500 0.046 0.000 2.113 99 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 99 R C 0.758 177.098 176.300 0.066 0.000 1.129 99 R CA 1.589 57.717 56.100 0.046 0.000 0.915 99 R CB -1.373 28.944 30.300 0.027 0.000 0.837 99 R HN 0.640 nan 8.270 nan 0.000 0.430 100 T N -1.534 113.058 114.554 0.063 0.000 2.762 100 T HA 0.452 4.802 4.350 -0.000 0.000 0.303 100 T C -0.644 174.154 174.700 0.164 0.000 0.977 100 T CA -0.575 61.575 62.100 0.084 0.000 0.961 100 T CB 0.450 69.348 68.868 0.049 0.000 0.944 100 T HN 0.344 nan 8.240 nan 0.000 0.481 101 Y N 1.568 121.865 120.300 -0.005 0.000 2.376 101 Y HA 0.233 4.783 4.550 -0.000 0.000 0.321 101 Y C -1.260 174.632 175.900 -0.014 0.000 1.189 101 Y CA -1.093 57.002 58.100 -0.009 0.000 1.069 101 Y CB 1.635 40.092 38.460 -0.006 0.000 1.292 101 Y HN 0.572 nan 8.280 nan 0.000 0.430 102 Q N 7.415 127.204 119.800 -0.018 0.000 2.398 102 Q HA 0.315 4.655 4.340 -0.000 0.000 0.251 102 Q C -2.543 173.162 176.000 -0.492 0.000 0.999 102 Q CA -1.994 53.693 55.803 -0.194 0.000 0.874 102 Q CB 1.416 30.115 28.738 -0.064 0.000 1.215 102 Q HN 0.336 nan 8.270 nan 0.000 0.470 103 P HA 0.042 nan 4.420 nan 0.000 0.271 103 P C -0.604 176.507 177.300 -0.316 0.000 1.220 103 P CA -0.204 62.596 63.100 -0.500 0.000 0.768 103 P CB 0.581 32.069 31.700 -0.353 0.000 0.848 104 R N 3.928 124.267 120.500 -0.268 0.000 2.459 104 R HA 0.191 4.531 4.340 -0.000 0.000 0.301 104 R C 0.034 176.215 176.300 -0.197 0.000 1.286 104 R CA 0.071 56.057 56.100 -0.190 0.000 1.046 104 R CB -0.600 29.624 30.300 -0.127 0.000 1.071 104 R HN 0.544 nan 8.270 nan 0.000 0.512 105 I N 2.823 123.247 120.570 -0.243 0.000 2.353 105 I HA 0.179 4.349 4.170 -0.000 0.000 0.293 105 I C 0.111 175.981 176.117 -0.411 0.000 0.992 105 I CA -0.768 60.358 61.300 -0.291 0.000 1.268 105 I CB 1.869 39.678 38.000 -0.318 0.000 1.387 105 I HN 0.035 nan 8.210 nan 0.000 0.478 106 V N 7.371 127.101 119.914 -0.306 0.000 2.326 106 V HA 0.345 4.465 4.120 -0.000 0.000 0.281 106 V C -0.103 175.906 176.094 -0.142 0.000 1.015 106 V CA -0.539 61.597 62.300 -0.273 0.000 0.823 106 V CB 0.632 32.385 31.823 -0.117 0.000 1.009 106 V HN 0.418 nan 8.190 nan 0.000 0.436 107 F N 3.481 123.463 119.950 0.052 0.000 2.410 107 F HA 0.577 5.104 4.527 -0.000 0.000 0.334 107 F C 0.451 176.268 175.800 0.029 0.000 1.134 107 F CA -0.386 57.662 58.000 0.080 0.000 1.227 107 F CB 1.284 40.328 39.000 0.073 0.000 1.194 107 F HN 0.281 nan 8.300 nan 0.000 0.571 108 V N 1.332 121.362 119.914 0.193 0.000 3.130 108 V HA 0.247 4.367 4.120 -0.000 0.000 0.310 108 V C -0.908 175.213 176.094 0.044 0.000 1.158 108 V CA -0.729 61.623 62.300 0.088 0.000 1.029 108 V CB 2.226 34.080 31.823 0.052 0.000 1.057 108 V HN 0.779 nan 8.190 nan 0.000 0.436 109 D N 1.980 122.397 120.400 0.028 0.000 2.344 109 D HA 0.311 4.951 4.640 -0.000 0.000 0.244 109 D C 0.849 177.127 176.300 -0.037 0.000 1.134 109 D CA 0.367 54.357 54.000 -0.017 0.000 0.930 109 D CB 2.212 43.015 40.800 0.005 0.000 1.175 109 D HN 0.711 nan 8.370 nan 0.000 0.437 110 A N 2.992 125.723 122.820 -0.148 0.000 2.259 110 A HA -0.146 4.174 4.320 -0.000 0.000 0.212 110 A C 1.046 178.668 177.584 0.064 0.000 1.178 110 A CA 0.931 52.888 52.037 -0.134 0.000 0.734 110 A CB -0.533 18.297 19.000 -0.283 0.000 0.774 110 A HN 0.687 nan 8.150 nan 0.000 0.481 111 Y N -1.234 119.065 120.300 -0.001 0.000 2.588 111 Y HA 0.131 4.681 4.550 -0.000 0.000 0.247 111 Y C -0.079 175.822 175.900 0.002 0.000 1.157 111 Y CA -0.795 57.305 58.100 0.001 0.000 1.215 111 Y CB 0.583 39.044 38.460 0.002 0.000 1.245 111 Y HN 0.280 nan 8.280 nan 0.000 0.534 112 N N 2.188 120.972 118.700 0.141 0.000 2.469 112 N HA -0.159 4.581 4.740 -0.000 0.000 0.283 112 N C -0.303 175.252 175.510 0.076 0.000 1.326 112 N CA 0.896 53.995 53.050 0.081 0.000 0.646 112 N CB -0.667 37.858 38.487 0.065 0.000 0.894 112 N HN 0.574 nan 8.380 nan 0.000 0.533 113 K N -0.382 120.055 120.400 0.062 0.000 3.095 113 K HA 0.443 4.763 4.320 -0.000 0.000 0.220 113 K C -2.077 174.547 176.600 0.039 0.000 1.926 113 K CA 0.935 57.253 56.287 0.053 0.000 1.367 113 K CB 0.793 33.333 32.500 0.066 0.000 2.243 113 K HN 0.493 nan 8.250 nan 0.000 0.554 114 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