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_A 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 L N 2.024 123.249 121.223 0.005 0.000 2.298 2 L HA 0.627 4.977 4.340 0.016 0.000 0.284 2 L C -0.570 176.308 176.870 0.015 0.000 1.013 2 L CA -0.612 54.233 54.840 0.008 0.000 0.824 2 L CB 1.611 43.674 42.059 0.006 0.000 1.221 2 L HN 0.640 nan 8.230 nan 0.000 0.418 3 R N 1.074 121.589 120.500 0.024 0.000 2.668 3 R HA 0.465 4.814 4.340 0.016 0.000 0.279 3 R C -0.195 176.136 176.300 0.052 0.000 0.976 3 R CA -0.686 55.434 56.100 0.034 0.000 0.978 3 R CB 2.258 32.582 30.300 0.041 0.000 1.133 3 R HN 0.453 nan 8.270 nan 0.000 0.484 4 T N 2.202 116.791 114.554 0.059 0.000 2.767 4 T HA 0.589 4.949 4.350 0.016 0.000 0.288 4 T C -0.236 174.567 174.700 0.171 0.000 0.963 4 T CA -0.433 61.723 62.100 0.093 0.000 1.019 4 T CB 0.448 69.339 68.868 0.039 0.000 0.923 4 T HN 0.421 nan 8.240 nan 0.000 0.468 5 M N 3.974 123.711 119.600 0.228 0.000 2.531 5 M HA 0.381 4.871 4.480 0.016 0.000 0.286 5 M C -1.062 175.332 176.300 0.158 0.000 1.232 5 M CA -1.230 54.210 55.300 0.234 0.000 0.877 5 M CB 2.181 34.882 32.600 0.168 0.000 1.726 5 M HN 0.508 nan 8.290 nan 0.000 0.463 6 L N 3.595 124.807 121.223 -0.017 0.000 2.698 6 L HA 0.017 4.366 4.340 0.016 0.000 0.272 6 L C 1.081 177.832 176.870 -0.198 0.000 1.154 6 L CA 1.147 55.817 54.840 -0.284 0.000 0.964 6 L CB -0.164 41.724 42.059 -0.286 0.000 1.272 6 L HN 0.778 nan 8.230 nan 0.000 0.483 7 K N 2.466 122.769 120.400 -0.161 0.000 2.168 7 K HA 0.125 4.455 4.320 0.016 0.000 0.201 7 K C 0.062 176.543 176.600 -0.197 0.000 1.049 7 K CA 0.852 57.068 56.287 -0.118 0.000 0.974 7 K CB 0.354 32.892 32.500 0.063 0.000 0.792 7 K HN 0.760 nan 8.250 nan 0.000 0.463 8 S N -0.238 115.356 115.700 -0.176 0.000 2.570 8 S HA 0.482 4.962 4.470 0.016 0.000 0.270 8 S C -1.408 173.097 174.600 -0.159 0.000 1.149 8 S CA -0.998 57.108 58.200 -0.157 0.000 0.837 8 S CB 2.309 65.452 63.200 -0.094 0.000 1.124 8 S HN 0.226 nan 8.310 nan 0.000 0.465 9 K N 1.476 121.796 120.400 -0.134 0.000 2.589 9 K HA 0.422 4.752 4.320 0.016 0.000 0.253 9 K C -2.006 174.564 176.600 -0.051 0.000 0.974 9 K CA -0.604 55.626 56.287 -0.095 0.000 0.835 9 K CB 1.245 33.679 32.500 -0.109 0.000 1.272 9 K HN 0.805 nan 8.250 nan 0.000 0.444 10 I N 4.581 125.147 120.570 -0.008 0.000 2.287 10 I HA 0.113 4.293 4.170 0.016 0.000 0.290 10 I C -0.295 175.879 176.117 0.095 0.000 1.069 10 I CA -0.808 60.506 61.300 0.023 0.000 1.237 10 I CB 0.366 38.372 38.000 0.009 0.000 1.418 10 I HN 0.572 nan 8.210 nan 0.000 0.481 11 H N 7.662 126.748 119.070 0.026 0.000 2.944 11 H HA 0.250 4.815 4.556 0.016 0.000 0.278 11 H C 0.183 175.561 175.328 0.084 0.000 1.083 11 H CA -0.015 56.082 56.048 0.082 0.000 1.479 11 H CB 0.184 30.064 29.762 0.197 0.000 1.486 11 H HN 0.429 nan 8.280 nan 0.000 0.493 12 R N 1.844 122.182 120.500 -0.270 0.000 3.527 12 R HA -0.142 4.207 4.340 0.016 0.000 0.288 12 R C -0.382 175.858 176.300 -0.100 0.000 1.146 12 R CA 0.617 56.556 56.100 -0.269 0.000 0.778 12 R CB -2.182 27.850 30.300 -0.447 0.000 1.289 12 R HN 0.609 nan 8.270 nan 0.000 0.454 13 A N 0.704 123.500 122.820 -0.040 0.000 2.351 13 A HA 0.477 4.807 4.320 0.016 0.000 0.257 13 A C 0.627 178.207 177.584 -0.006 0.000 1.087 13 A CA 0.228 52.260 52.037 -0.008 0.000 0.798 13 A CB 0.519 19.523 19.000 0.007 0.000 1.033 13 A HN 0.195 nan 8.150 nan 0.000 0.488 14 T N 1.551 116.113 114.554 0.013 0.000 2.795 14 T HA 0.393 4.752 4.350 0.016 0.000 0.282 14 T C -0.004 174.710 174.700 0.023 0.000 0.980 14 T CA -0.401 61.711 62.100 0.020 0.000 1.012 14 T CB 1.075 69.966 68.868 0.038 0.000 0.936 14 T HN 0.411 nan 8.240 nan 0.000 0.457 15 V N 5.108 125.035 119.914 0.021 0.000 2.409 15 V HA -0.003 4.127 4.120 0.016 0.000 0.270 15 V C 1.691 177.800 176.094 0.026 0.000 1.019 15 V CA 0.427 62.740 62.300 0.021 0.000 1.066 15 V CB -0.388 31.449 31.823 0.023 0.000 1.021 15 V HN 1.046 nan 8.190 nan 0.000 0.476 16 T N 3.997 118.564 114.554 0.021 0.000 2.569 16 T HA -0.130 4.230 4.350 0.016 0.000 0.263 16 T C 0.861 175.571 174.700 0.017 0.000 1.074 16 T CA 1.876 63.986 62.100 0.017 0.000 1.176 16 T CB -0.009 68.866 68.868 0.011 0.000 0.863 16 T HN 0.927 nan 8.240 nan 0.000 0.410 17 C N -0.286 119.025 119.300 0.019 0.000 3.205 17 C HA 0.965 5.434 4.460 0.016 0.000 0.372 17 C C -1.233 173.777 174.990 0.033 0.000 1.892 17 C CA -0.639 58.392 59.018 0.022 0.000 1.516 17 C CB 1.087 28.837 27.740 0.017 0.000 2.371 17 C HN 0.755 nan 8.230 nan 0.000 0.468 18 A N 1.042 123.886 122.820 0.041 0.000 2.572 18 A HA 0.609 4.939 4.320 0.016 0.000 0.303 18 A C -1.987 175.634 177.584 0.063 0.000 1.059 18 A CA 0.224 52.294 52.037 0.055 0.000 0.788 18 A CB 0.843 19.888 19.000 0.076 0.000 1.282 18 A HN 1.211 nan 8.150 nan 0.000 0.397 19 D N 2.053 122.500 120.400 0.078 0.000 2.736 19 D HA 0.447 5.097 4.640 0.016 0.000 0.243 19 D C 0.532 176.913 176.300 0.135 0.000 1.304 19 D CA -0.558 53.501 54.000 0.099 0.000 0.934 19 D CB 1.486 42.347 40.800 0.101 0.000 1.382 19 D HN 0.298 nan 8.370 nan 0.000 0.571 20 L N 3.497 124.814 121.223 0.157 0.000 2.046 20 L HA 0.088 4.437 4.340 0.016 0.000 0.208 20 L C 0.285 177.303 176.870 0.246 0.000 1.077 20 L CA 1.938 56.905 54.840 0.211 0.000 0.747 20 L CB -0.952 41.242 42.059 0.226 0.000 0.896 20 L HN 0.556 nan 8.230 nan 0.000 0.432 21 H N -2.306 116.825 119.070 0.101 0.000 2.505 21 H HA 0.364 4.929 4.556 0.015 0.000 0.355 21 H C -1.064 174.384 175.328 0.200 0.000 1.179 21 H CA -0.265 55.855 56.048 0.122 0.000 1.343 21 H CB 0.238 30.066 29.762 0.110 0.000 1.501 21 H HN 0.087 nan 8.280 nan 0.000 0.569 22 Y N -0.507 119.830 120.300 0.061 0.000 2.564 22 Y HA -0.234 4.325 4.550 0.015 0.000 0.026 22 Y C -1.227 174.695 175.900 0.036 0.000 1.760 22 Y CA 0.069 58.199 58.100 0.048 0.000 1.378 22 Y CB -0.738 37.764 38.460 0.070 0.000 2.026 22 Y HN 0.398 nan 8.280 nan 0.000 0.263 23 V N 4.423 124.169 119.914 -0.279 0.000 2.732 23 V HA 0.849 4.979 4.120 0.016 0.000 0.310 23 V C 0.755 176.863 176.094 0.023 0.000 1.053 23 V CA 0.227 62.483 62.300 -0.073 0.000 0.957 23 V CB 1.792 33.581 31.823 -0.057 0.000 1.018 23 V HN 1.295 nan 8.190 nan 0.000 0.452 24 G N 1.092 109.923 108.800 0.052 0.000 4.882 24 G HA2 0.353 4.322 3.960 0.016 0.000 0.210 24 G HA3 0.353 4.322 3.960 0.016 0.000 0.210 24 G C 0.350 175.087 174.900 -0.271 0.000 0.811 24 G CA 1.042 46.164 45.100 0.037 0.000 0.832 24 G HN 1.332 nan 8.290 nan 0.000 0.467 25 S N -1.193 114.281 115.700 -0.375 0.000 4.155 25 S HA -0.358 4.121 4.470 0.016 0.000 0.538 25 S C 0.443 174.873 174.600 -0.282 0.000 1.768 25 S CA 1.444 59.348 58.200 -0.493 0.000 4.139 25 S CB -1.334 61.156 63.200 -1.183 0.000 0.908 25 S HN 1.366 nan 8.310 nan 0.000 0.461 26 V N 3.033 122.764 119.914 -0.305 0.000 2.378 26 V HA 0.666 4.795 4.120 0.016 0.000 0.288 26 V C 0.383 176.411 176.094 -0.111 0.000 1.016 26 V CA -0.092 62.118 62.300 -0.150 0.000 0.840 26 V CB 1.090 32.846 31.823 -0.112 0.000 0.994 26 V HN 1.125 nan 8.190 nan 0.000 0.431 27 T N 3.776 118.297 114.554 -0.055 0.000 2.743 27 T HA 0.774 5.134 4.350 0.016 0.000 0.292 27 T C -0.446 174.248 174.700 -0.009 0.000 0.972 27 T CA -0.366 61.722 62.100 -0.019 0.000 0.967 27 T CB 0.654 69.525 68.868 0.005 0.000 0.926 27 T HN 0.372 nan 8.240 nan 0.000 0.459 28 I N 2.217 122.785 120.570 -0.003 0.000 2.525 28 I HA 0.319 4.499 4.170 0.016 0.000 0.301 28 I C 0.487 176.609 176.117 0.009 0.000 0.992 28 I CA -1.201 60.100 61.300 0.002 0.000 1.162 28 I CB 1.488 39.488 38.000 0.000 0.000 1.332 28 I HN 0.631 nan 8.210 nan 0.000 0.458 29 D N 3.680 124.086 120.400 0.010 0.000 2.472 29 D HA 0.001 4.651 4.640 0.016 0.000 0.248 29 D C 1.032 177.338 176.300 0.011 0.000 1.174 29 D CA 0.380 54.386 54.000 0.012 0.000 0.883 29 D CB 1.464 42.272 40.800 0.014 0.000 1.149 29 D HN 0.708 nan 8.370 nan 0.000 0.488 30 A N 5.376 128.204 122.820 0.012 0.000 1.894 30 A HA -0.296 4.034 4.320 0.016 0.000 0.220 30 A C 1.790 179.380 177.584 0.010 0.000 1.237 30 A CA 2.105 54.149 52.037 0.012 0.000 0.660 30 A CB -0.470 18.538 19.000 0.013 0.000 0.835 30 A HN 0.778 nan 8.150 nan 0.000 0.461 31 D N -0.254 120.152 120.400 0.009 0.000 2.149 31 D HA -0.181 4.468 4.640 0.016 0.000 0.194 31 D C 1.956 178.258 176.300 0.003 0.000 1.001 31 D CA 1.564 55.569 54.000 0.007 0.000 0.849 31 D CB -0.344 40.463 40.800 0.011 0.000 0.939 31 D HN 0.522 nan 8.370 nan 0.000 0.449 32 L N 0.128 121.355 121.223 0.005 0.000 2.056 32 L HA -0.119 4.231 4.340 0.016 0.000 0.207 32 L C 2.719 179.586 176.870 -0.005 0.000 1.078 32 L CA 0.745 55.585 54.840 -0.000 0.000 0.749 32 L CB -0.294 41.768 42.059 0.005 0.000 0.901 32 L HN 0.016 nan 8.230 nan 0.000 0.433 33 M N -0.634 118.966 119.600 0.001 0.000 2.213 33 M HA -0.190 4.299 4.480 0.016 0.000 0.263 33 M C 1.600 177.900 176.300 0.001 0.000 1.062 33 M CA 1.430 56.732 55.300 0.003 0.000 1.105 33 M CB -0.394 32.213 32.600 0.012 0.000 1.385 33 M HN 0.258 nan 8.290 nan 0.000 0.417 34 D N 0.453 120.854 120.400 0.000 0.000 2.137 34 D HA -0.004 4.646 4.640 0.016 0.000 0.202 34 D C 2.046 178.340 176.300 -0.011 0.000 0.970 34 D CA 1.325 55.324 54.000 -0.001 0.000 0.837 34 D CB -0.210 40.591 40.800 0.002 0.000 0.981 34 D HN 0.285 nan 8.370 nan 0.000 0.475 35 A N 1.403 124.213 122.820 -0.016 0.000 1.883 35 A HA -0.054 4.276 4.320 0.016 0.000 0.217 35 A C 2.175 179.731 177.584 -0.047 0.000 1.186 35 A CA 2.157 54.175 52.037 -0.030 0.000 0.624 35 A CB -0.520 18.462 19.000 -0.030 0.000 0.822 35 A HN 0.246 nan 8.150 nan 0.000 0.444 36 A N -1.215 121.579 122.820 -0.043 0.000 2.307 36 A HA 0.368 4.697 4.320 0.016 0.000 0.218 36 A C 0.519 178.079 177.584 -0.040 0.000 1.228 36 A CA 0.837 52.840 52.037 -0.056 0.000 0.857 36 A CB -0.522 18.448 19.000 -0.050 0.000 0.897 36 A HN 0.712 nan 8.150 nan 0.000 0.495 37 D N -0.863 119.524 120.400 -0.022 0.000 3.400 37 D HA -0.143 4.506 4.640 0.016 0.000 0.226 37 D C -0.734 175.567 176.300 0.003 0.000 1.152 37 D CA 0.841 54.839 54.000 -0.005 0.000 1.008 37 D CB -1.376 39.424 40.800 0.000 0.000 0.866 37 D HN 0.380 nan 8.370 nan 0.000 0.402 38 L N 2.563 123.792 121.223 0.009 0.000 2.422 38 L HA 0.569 4.919 4.340 0.016 0.000 0.264 38 L C -0.113 176.773 176.870 0.026 0.000 0.984 38 L CA -1.136 53.715 54.840 0.019 0.000 0.819 38 L CB 1.743 43.811 42.059 0.014 0.000 1.330 38 L HN 0.167 nan 8.230 nan 0.000 0.410 39 L N 1.418 122.663 121.223 0.036 0.000 2.325 39 L HA 0.418 4.768 4.340 0.016 0.000 0.278 39 L C 0.279 177.180 176.870 0.052 0.000 1.023 39 L CA -0.618 54.245 54.840 0.038 0.000 0.811 39 L CB 1.727 43.807 42.059 0.036 0.000 1.249 39 L HN 0.622 nan 8.230 nan 0.000 0.431 40 E N 2.544 122.776 120.200 0.052 0.000 2.606 40 E HA 0.227 4.587 4.350 0.016 0.000 0.248 40 E C 0.256 176.909 176.600 0.087 0.000 1.005 40 E CA 0.613 57.057 56.400 0.073 0.000 0.946 40 E CB 0.175 29.913 29.700 0.064 0.000 0.928 40 E HN 0.802 nan 8.360 nan 0.000 0.494 41 G N 4.102 112.985 108.800 0.139 0.000 2.897 41 G HA2 -0.184 3.785 3.960 0.016 0.000 0.436 41 G HA3 -0.184 3.785 3.960 0.016 0.000 0.436 41 G C -0.626 174.337 174.900 0.105 0.000 1.079 41 G CA 0.038 45.219 45.100 0.134 0.000 1.090 41 G HN 0.591 nan 8.290 nan 0.000 0.480 42 E N 0.856 121.142 120.200 0.143 0.000 2.597 42 E HA 0.186 4.546 4.350 0.016 0.000 0.310 42 E C -0.083 176.591 176.600 0.123 0.000 0.970 42 E CA -0.649 55.814 56.400 0.104 0.000 0.819 42 E CB 0.996 30.742 29.700 0.078 0.000 1.267 42 E HN 0.558 nan 8.360 nan 0.000 0.411 43 Q N 2.320 122.187 119.800 0.111 0.000 2.247 43 Q HA 0.168 4.518 4.340 0.016 0.000 0.288 43 Q C -0.996 175.067 176.000 0.104 0.000 1.079 43 Q CA 0.408 56.278 55.803 0.111 0.000 0.932 43 Q CB 0.659 29.453 28.738 0.094 0.000 1.133 43 Q HN 0.238 nan 8.270 nan 0.000 0.377 44 V N 3.444 123.410 119.914 0.088 0.000 2.735 44 V HA 0.404 4.533 4.120 0.016 0.000 0.310 44 V C -0.250 175.885 176.094 0.070 0.000 1.061 44 V CA -0.783 61.560 62.300 0.071 0.000 0.913 44 V CB 2.502 34.345 31.823 0.032 0.000 1.005 44 V HN 0.754 nan 8.190 nan 0.000 0.428 45 T N 5.148 119.757 114.554 0.091 0.000 2.859 45 T HA 0.708 5.068 4.350 0.016 0.000 0.281 45 T C -0.470 174.263 174.700 0.055 0.000 1.005 45 T CA -0.205 61.949 62.100 0.090 0.000 1.025 45 T CB 1.066 70.035 68.868 0.168 0.000 0.977 45 T HN 0.389 nan 8.240 nan 0.000 0.458 46 I N 2.937 123.529 120.570 0.036 0.000 2.509 46 I HA 0.591 4.770 4.170 0.016 0.000 0.293 46 I C -0.585 175.544 176.117 0.021 0.000 1.020 46 I CA -1.272 60.039 61.300 0.019 0.000 1.088 46 I CB 2.056 40.053 38.000 -0.005 0.000 1.267 46 I HN 0.359 nan 8.210 nan 0.000 0.430 47 V N 1.229 121.157 119.914 0.023 0.000 2.525 47 V HA 0.489 4.619 4.120 0.016 0.000 0.299 47 V C -0.892 175.210 176.094 0.013 0.000 1.034 47 V CA -0.581 61.733 62.300 0.023 0.000 0.863 47 V CB 1.875 33.722 31.823 0.041 0.000 0.999 47 V HN 0.700 nan 8.190 nan 0.000 0.423 48 D N 3.896 124.299 120.400 0.004 0.000 2.380 48 D HA 0.350 4.999 4.640 0.016 0.000 0.230 48 D C 0.949 177.254 176.300 0.009 0.000 1.154 48 D CA -0.255 53.744 54.000 -0.001 0.000 0.859 48 D CB 1.547 42.337 40.800 -0.017 0.000 1.045 48 D HN 0.517 nan 8.370 nan 0.000 0.495 49 I N 3.390 123.964 120.570 0.008 0.000 2.264 49 I HA -0.274 3.906 4.170 0.016 0.000 0.248 49 I C 1.624 177.749 176.117 0.013 0.000 1.111 49 I CA 1.363 62.669 61.300 0.010 0.000 1.382 49 I CB -0.216 37.783 38.000 -0.002 0.000 1.060 49 I HN 0.394 nan 8.210 nan 0.000 0.418 50 D N 0.066 120.476 120.400 0.016 0.000 2.183 50 D HA -0.130 4.519 4.640 0.016 0.000 0.203 50 D C 1.101 177.420 176.300 0.032 0.000 0.969 50 D CA 1.254 55.269 54.000 0.025 0.000 0.842 50 D CB -0.258 40.563 40.800 0.035 0.000 0.957 50 D HN 0.557 nan 8.370 nan 0.000 0.484 51 N N -1.656 117.063 118.700 0.031 0.000 2.387 51 N HA 0.165 4.915 4.740 0.016 0.000 0.259 51 N C 0.871 176.395 175.510 0.024 0.000 1.369 51 N CA 0.001 53.071 53.050 0.035 0.000 0.867 51 N CB 0.363 38.884 38.487 0.057 0.000 1.341 51 N HN 0.004 nan 8.380 nan 0.000 0.495 52 G N -0.464 108.347 108.800 0.019 0.000 2.337 52 G HA2 -0.233 3.737 3.960 0.016 0.000 0.290 52 G HA3 -0.233 3.737 3.960 0.016 0.000 0.290 52 G C 0.528 175.435 174.900 0.012 0.000 1.003 52 G CA 0.516 45.626 45.100 0.017 0.000 0.825 52 G HN 0.919 nan 8.290 nan 0.000 0.509 53 A N -0.612 122.210 122.820 0.003 0.000 2.346 53 A HA 0.808 5.138 4.320 0.016 0.000 0.252 53 A C 0.820 178.403 177.584 -0.002 0.000 1.089 53 A CA 0.101 52.135 52.037 -0.007 0.000 0.797 53 A CB 0.501 19.481 19.000 -0.033 0.000 1.047 53 A HN 0.646 nan 8.150 nan 0.000 0.494 54 R N 0.130 120.628 120.500 -0.003 0.000 2.518 54 R HA 0.490 4.840 4.340 0.016 0.000 0.287 54 R C -1.712 174.588 176.300 -0.001 0.000 1.135 54 R CA -0.279 55.824 56.100 0.005 0.000 0.967 54 R CB 1.278 31.585 30.300 0.012 0.000 1.212 54 R HN 0.650 nan 8.270 nan 0.000 0.422 55 L N 1.718 122.941 121.223 0.001 0.000 2.309 55 L HA 0.785 5.135 4.340 0.016 0.000 0.261 55 L C -0.585 176.292 176.870 0.011 0.000 1.021 55 L CA -1.453 53.386 54.840 -0.002 0.000 0.823 55 L CB 2.431 44.480 42.059 -0.016 0.000 1.366 55 L HN 0.180 nan 8.230 nan 0.000 0.423 56 V N 0.099 120.021 119.914 0.012 0.000 2.525 56 V HA 0.716 4.846 4.120 0.016 0.000 0.299 56 V C -0.301 175.815 176.094 0.036 0.000 1.034 56 V CA -0.225 62.093 62.300 0.029 0.000 0.863 56 V CB 1.755 33.593 31.823 0.024 0.000 0.999 56 V HN 0.917 nan 8.190 nan 0.000 0.423 57 T N 3.213 117.794 114.554 0.044 0.000 2.711 57 T HA 0.604 4.964 4.350 0.016 0.000 0.302 57 T C -1.409 173.354 174.700 0.105 0.000 1.373 57 T CA -0.412 61.729 62.100 0.068 0.000 1.000 57 T CB 1.402 70.243 68.868 -0.046 0.000 1.483 57 T HN 0.634 nan 8.240 nan 0.000 0.499 58 Y N 0.610 120.916 120.300 0.010 0.000 2.340 58 Y HA 0.848 5.408 4.550 0.016 0.000 0.327 58 Y C -0.060 175.849 175.900 0.017 0.000 1.321 58 Y CA -1.238 56.870 58.100 0.014 0.000 1.433 58 Y CB 0.139 38.604 38.460 0.008 0.000 1.373 58 Y HN 0.729 nan 8.280 nan 0.000 0.538 59 A N 1.824 124.700 122.820 0.093 0.000 2.350 59 A HA 0.741 5.070 4.320 0.016 0.000 0.324 59 A C -1.089 176.532 177.584 0.060 0.000 1.118 59 A CA -0.895 51.139 52.037 -0.006 0.000 0.783 59 A CB 0.479 19.492 19.000 0.022 0.000 1.236 59 A HN 0.752 nan 8.150 nan 0.000 0.457 60 I N 1.762 122.334 120.570 0.004 0.000 2.406 60 I HA 0.227 4.407 4.170 0.016 0.000 0.290 60 I C -0.041 176.099 176.117 0.038 0.000 0.999 60 I CA -0.469 60.865 61.300 0.056 0.000 1.124 60 I CB 2.219 40.251 38.000 0.054 0.000 1.289 60 I HN 0.619 nan 8.210 nan 0.000 0.441 61 T N 5.375 119.958 114.554 0.048 0.000 2.761 61 T HA 0.203 4.563 4.350 0.016 0.000 0.287 61 T C 0.589 175.308 174.700 0.031 0.000 0.931 61 T CA -0.266 61.855 62.100 0.035 0.000 1.164 61 T CB 0.460 69.350 68.868 0.035 0.000 0.876 61 T HN 0.811 nan 8.240 nan 0.000 0.534 62 G N 2.180 110.993 108.800 0.022 0.000 2.557 62 G HA2 0.456 4.426 3.960 0.016 0.000 0.302 62 G HA3 0.456 4.426 3.960 0.016 0.000 0.302 62 G C -0.413 174.496 174.900 0.015 0.000 1.311 62 G CA -0.732 44.379 45.100 0.019 0.000 1.030 62 G HN 0.691 nan 8.290 nan 0.000 0.509 63 E N -0.586 119.621 120.200 0.011 0.000 2.390 63 E HA 0.183 4.542 4.350 0.016 0.000 0.261 63 E C 0.316 176.921 176.600 0.008 0.000 1.076 63 E CA -0.228 56.178 56.400 0.008 0.000 0.905 63 E CB 0.599 30.302 29.700 0.004 0.000 0.984 63 E HN 0.250 nan 8.360 nan 0.000 0.427 64 R N 1.170 121.675 120.500 0.008 0.000 2.594 64 R HA 0.156 4.506 4.340 0.016 0.000 0.272 64 R C 1.044 177.349 176.300 0.008 0.000 1.074 64 R CA 0.780 56.886 56.100 0.009 0.000 1.105 64 R CB 0.565 30.870 30.300 0.009 0.000 1.008 64 R HN 0.915 nan 8.270 nan 0.000 0.472 65 G N 0.802 109.610 108.800 0.012 0.000 2.382 65 G HA2 -0.422 3.548 3.960 0.016 0.000 0.259 65 G HA3 -0.422 3.548 3.960 0.016 0.000 0.259 65 G C 1.024 175.928 174.900 0.008 0.000 1.009 65 G CA 1.103 46.211 45.100 0.014 0.000 0.625 65 G HN 0.704 nan 8.290 nan 0.000 0.541 66 S N 0.486 116.187 115.700 0.003 0.000 2.500 66 S HA 0.277 4.757 4.470 0.016 0.000 0.239 66 S C 2.365 176.965 174.600 -0.001 0.000 0.989 66 S CA 1.311 59.507 58.200 -0.006 0.000 0.951 66 S CB -0.619 62.578 63.200 -0.005 0.000 0.759 66 S HN 2.406 nan 8.310 nan 0.000 0.523 67 G N 0.752 109.559 108.800 0.013 0.000 2.321 67 G HA2 -0.252 3.718 3.960 0.016 0.000 0.287 67 G HA3 -0.252 3.718 3.960 0.016 0.000 0.287 67 G C 0.090 175.001 174.900 0.018 0.000 1.018 67 G CA 0.284 45.399 45.100 0.025 0.000 0.855 67 G HN 0.666 nan 8.290 nan 0.000 0.507 68 V N 0.152 120.073 119.914 0.010 0.000 2.740 68 V HA 0.438 4.567 4.120 0.016 0.000 0.303 68 V C 1.047 177.147 176.094 0.010 0.000 1.054 68 V CA 0.724 63.028 62.300 0.008 0.000 1.106 68 V CB 1.332 33.158 31.823 0.006 0.000 0.957 68 V HN 0.361 nan 8.190 nan 0.000 0.486 69 I N 3.949 124.524 120.570 0.008 0.000 2.743 69 I HA 0.322 4.501 4.170 0.016 0.000 0.268 69 I C 0.314 176.433 176.117 0.003 0.000 1.441 69 I CA -0.071 61.232 61.300 0.005 0.000 0.912 69 I CB 1.146 39.151 38.000 0.009 0.000 1.410 69 I HN 0.730 nan 8.210 nan 0.000 0.540 70 G N 4.601 113.401 108.800 -0.000 0.000 2.400 70 G HA2 0.808 4.778 3.960 0.016 0.000 0.333 70 G HA3 0.808 4.778 3.960 0.016 0.000 0.333 70 G C -0.721 174.173 174.900 -0.010 0.000 1.143 70 G CA -0.469 44.633 45.100 0.003 0.000 0.914 70 G HN 0.343 nan 8.290 nan 0.000 0.480 71 I N 1.597 122.166 120.570 -0.001 0.000 2.371 71 I HA 0.176 4.356 4.170 0.016 0.000 0.282 71 I C -0.823 175.300 176.117 0.011 0.000 1.031 71 I CA -0.753 60.538 61.300 -0.014 0.000 1.180 71 I CB 1.281 39.273 38.000 -0.013 0.000 1.336 71 I HN 0.269 nan 8.210 nan 0.000 0.467 72 N N 5.342 124.040 118.700 -0.004 0.000 2.422 72 N HA 0.581 5.331 4.740 0.016 0.000 0.266 72 N C 0.155 175.683 175.510 0.030 0.000 1.007 72 N CA -0.161 52.911 53.050 0.037 0.000 0.941 72 N CB 1.601 40.121 38.487 0.056 0.000 1.115 72 N HN 0.808 nan 8.380 nan 0.000 0.492 73 G N 1.361 110.201 108.800 0.066 0.000 3.177 73 G HA2 0.223 4.192 3.960 0.016 0.000 0.682 73 G HA3 0.223 4.192 3.960 0.016 0.000 0.682 73 G C 0.822 175.749 174.900 0.046 0.000 1.002 73 G CA -0.010 45.124 45.100 0.056 0.000 0.910 73 G HN 1.362 nan 8.290 nan 0.000 0.538 74 A N 1.446 124.313 122.820 0.080 0.000 1.282 74 A HA 0.033 4.362 4.320 0.016 0.000 0.226 74 A C 2.840 180.447 177.584 0.038 0.000 0.465 74 A CA 3.347 55.379 52.037 -0.009 0.000 1.095 74 A CB -1.766 17.199 19.000 -0.059 0.000 1.470 74 A HN 2.884 nan 8.150 nan 0.000 0.723 75 A N -0.284 122.546 122.820 0.017 0.000 2.234 75 A HA 0.342 4.672 4.320 0.016 0.000 0.216 75 A C 2.351 179.962 177.584 0.044 0.000 1.167 75 A CA 1.924 53.964 52.037 0.005 0.000 0.698 75 A CB -1.081 17.903 19.000 -0.027 0.000 0.779 75 A HN 2.270 nan 8.150 nan 0.000 0.475 76 A N -0.744 122.156 122.820 0.133 0.000 2.067 76 A HA -0.018 4.311 4.320 0.016 0.000 0.219 76 A C 1.248 178.945 177.584 0.188 0.000 1.158 76 A CA 0.641 52.767 52.037 0.149 0.000 0.661 76 A CB -0.551 18.551 19.000 0.171 0.000 0.801 76 A HN 0.764 nan 8.150 nan 0.000 0.452 77 H N -2.457 116.630 119.070 0.028 0.000 2.417 77 H HA 0.445 5.007 4.556 0.011 0.000 0.325 77 H C 1.160 176.410 175.328 -0.131 0.000 1.549 77 H CA -0.565 55.526 56.048 0.073 0.000 1.476 77 H CB 0.368 30.169 29.762 0.066 0.000 1.732 77 H HN 0.095 nan 8.280 nan 0.000 0.695 78 L N -1.664 119.571 121.223 0.021 0.000 3.415 78 L HA -0.343 4.006 4.340 0.016 0.000 0.185 78 L C 0.140 176.763 176.870 -0.411 0.000 4.448 78 L CA 1.579 56.345 54.840 -0.123 0.000 0.483 78 L CB -1.507 40.519 42.059 -0.055 0.000 3.552 78 L HN 0.266 nan 8.230 nan 0.000 0.712 79 V N 0.274 119.920 119.914 -0.447 0.000 2.483 79 V HA 0.565 4.695 4.120 0.016 0.000 0.295 79 V C -0.104 175.652 176.094 -0.563 0.000 1.035 79 V CA -0.604 61.449 62.300 -0.412 0.000 0.896 79 V CB 1.482 33.209 31.823 -0.161 0.000 0.986 79 V HN 0.229 nan 8.190 nan 0.000 0.447 80 H N 2.634 121.715 119.070 0.019 0.000 2.907 80 H HA 0.507 5.069 4.556 0.010 0.000 0.361 80 H C -2.719 172.614 175.328 0.009 0.000 1.194 80 H CA -2.254 53.801 56.048 0.012 0.000 1.152 80 H CB 2.011 31.777 29.762 0.007 0.000 1.867 80 H HN 0.329 nan 8.280 nan 0.000 0.561 81 P HA 0.059 nan 4.420 nan 0.000 0.270 81 P C 0.844 178.186 177.300 0.070 0.000 1.223 81 P CA 1.287 64.433 63.100 0.077 0.000 0.785 81 P CB 0.319 32.052 31.700 0.056 0.000 0.923 82 G N 0.197 109.026 108.800 0.047 0.000 2.196 82 G HA2 -0.224 3.746 3.960 0.016 0.000 0.268 82 G HA3 -0.224 3.746 3.960 0.016 0.000 0.268 82 G C -0.374 174.550 174.900 0.041 0.000 0.975 82 G CA 0.068 45.192 45.100 0.041 0.000 0.648 82 G HN 0.523 nan 8.290 nan 0.000 0.538 83 D N 0.067 120.494 120.400 0.046 0.000 2.210 83 D HA 0.549 5.198 4.640 0.016 0.000 0.249 83 D C 0.719 177.028 176.300 0.015 0.000 1.078 83 D CA -0.327 53.695 54.000 0.036 0.000 0.875 83 D CB 1.132 41.957 40.800 0.041 0.000 1.175 83 D HN 0.216 nan 8.370 nan 0.000 0.440 84 L N 2.691 123.917 121.223 0.005 0.000 2.278 84 L HA 0.356 4.706 4.340 0.016 0.000 0.287 84 L C 0.203 177.064 176.870 -0.015 0.000 1.072 84 L CA -0.612 54.219 54.840 -0.014 0.000 0.819 84 L CB 0.293 42.334 42.059 -0.030 0.000 1.176 84 L HN 0.213 nan 8.230 nan 0.000 0.435 85 V N 1.611 121.516 119.914 -0.015 0.000 3.181 85 V HA 0.671 4.800 4.120 0.016 0.000 0.314 85 V C -0.341 175.750 176.094 -0.005 0.000 1.173 85 V CA -0.917 61.379 62.300 -0.008 0.000 1.052 85 V CB 2.440 34.260 31.823 -0.006 0.000 1.123 85 V HN 0.507 nan 8.190 nan 0.000 0.454 86 I N 0.956 121.536 120.570 0.017 0.000 2.582 86 I HA 0.502 4.682 4.170 0.016 0.000 0.292 86 I C -1.056 175.081 176.117 0.034 0.000 1.066 86 I CA -0.480 60.845 61.300 0.041 0.000 1.053 86 I CB 2.105 40.154 38.000 0.081 0.000 1.241 86 I HN 0.454 nan 8.210 nan 0.000 0.421 87 L N 6.672 127.912 121.223 0.028 0.000 2.307 87 L HA 0.667 5.017 4.340 0.016 0.000 0.284 87 L C -0.690 176.179 176.870 -0.001 0.000 1.023 87 L CA -0.563 54.285 54.840 0.014 0.000 0.810 87 L CB 1.530 43.592 42.059 0.005 0.000 1.231 87 L HN 0.424 nan 8.230 nan 0.000 0.423 88 I N 2.244 122.813 120.570 -0.000 0.000 2.619 88 I HA 0.702 4.881 4.170 0.016 0.000 0.292 88 I C -0.506 175.587 176.117 -0.039 0.000 1.100 88 I CA -0.634 60.624 61.300 -0.069 0.000 1.043 88 I CB 2.298 40.243 38.000 -0.092 0.000 1.239 88 I HN 0.650 nan 8.210 nan 0.000 0.420 89 A N 5.069 127.814 122.820 -0.125 0.000 2.357 89 A HA 0.760 5.090 4.320 0.016 0.000 0.295 89 A C -1.313 176.214 177.584 -0.096 0.000 1.121 89 A CA -0.373 51.657 52.037 -0.011 0.000 0.742 89 A CB 0.613 19.618 19.000 0.009 0.000 1.181 89 A HN 0.585 nan 8.150 nan 0.000 0.454 90 Y N 1.321 121.636 120.300 0.024 0.000 2.677 90 Y HA 0.734 5.293 4.550 0.015 0.000 0.428 90 Y C 1.011 176.941 175.900 0.050 0.000 1.390 90 Y CA 0.032 58.152 58.100 0.033 0.000 1.815 90 Y CB 0.627 39.104 38.460 0.028 0.000 1.738 90 Y HN 1.205 nan 8.280 nan 0.000 0.662 91 A N -0.416 122.556 122.820 0.254 0.000 2.538 91 A HA 0.404 4.734 4.320 0.016 0.000 0.306 91 A C -0.636 177.029 177.584 0.134 0.000 0.999 91 A CA -0.509 51.623 52.037 0.158 0.000 0.829 91 A CB -0.634 18.453 19.000 0.145 0.000 1.143 91 A HN 0.772 nan 8.150 nan 0.000 0.378 92 T N 0.635 115.241 114.554 0.087 0.000 2.907 92 T HA 0.733 5.093 4.350 0.016 0.000 0.298 92 T C 0.222 174.947 174.700 0.041 0.000 1.017 92 T CA -0.065 62.070 62.100 0.059 0.000 1.118 92 T CB 0.222 69.110 68.868 0.035 0.000 0.948 92 T HN 0.776 nan 8.240 nan 0.000 0.531 93 M N 1.611 121.230 119.600 0.031 0.000 2.569 93 M HA 0.352 4.841 4.480 0.016 0.000 0.279 93 M C -1.045 175.253 176.300 -0.004 0.000 1.253 93 M CA -1.024 54.276 55.300 0.000 0.000 0.867 93 M CB 2.279 34.870 32.600 -0.015 0.000 1.727 93 M HN 0.665 nan 8.290 nan 0.000 0.467 94 D N 0.831 121.218 120.400 -0.021 0.000 2.414 94 D HA 0.004 4.654 4.640 0.016 0.000 0.242 94 D C 0.629 176.923 176.300 -0.011 0.000 1.129 94 D CA 0.612 54.602 54.000 -0.017 0.000 0.885 94 D CB 0.896 41.681 40.800 -0.025 0.000 1.198 94 D HN 0.661 nan 8.370 nan 0.000 0.437 95 D N 2.481 122.880 120.400 -0.002 0.000 2.322 95 D HA -0.227 4.423 4.640 0.016 0.000 0.210 95 D C 1.532 177.832 176.300 0.001 0.000 0.983 95 D CA 1.672 55.675 54.000 0.005 0.000 0.902 95 D CB 0.101 40.905 40.800 0.005 0.000 0.905 95 D HN 0.432 nan 8.370 nan 0.000 0.483 96 A N 0.399 123.213 122.820 -0.010 0.000 1.840 96 A HA -0.125 4.205 4.320 0.016 0.000 0.214 96 A C 2.173 179.743 177.584 -0.023 0.000 1.198 96 A CA 1.139 53.168 52.037 -0.014 0.000 0.608 96 A CB -0.310 18.677 19.000 -0.021 0.000 0.839 96 A HN 0.125 nan 8.150 nan 0.000 0.443 97 R N 0.420 120.890 120.500 -0.051 0.000 2.103 97 R HA -0.140 4.209 4.340 0.016 0.000 0.242 97 R C 2.290 178.560 176.300 -0.050 0.000 1.142 97 R CA 1.539 57.577 56.100 -0.102 0.000 0.960 97 R CB -1.699 28.495 30.300 -0.177 0.000 0.858 97 R HN 0.492 nan 8.270 nan 0.000 0.439 98 A N 2.462 125.280 122.820 -0.004 0.000 1.896 98 A HA -0.275 4.055 4.320 0.016 0.000 0.220 98 A C 2.374 180.005 177.584 0.078 0.000 1.206 98 A CA 2.114 54.185 52.037 0.058 0.000 0.647 98 A CB -0.522 18.505 19.000 0.044 0.000 0.828 98 A HN 0.347 nan 8.150 nan 0.000 0.455 99 R N -0.357 120.171 120.500 0.047 0.000 2.113 99 R HA -0.090 4.259 4.340 0.016 0.000 0.231 99 R C 0.818 177.157 176.300 0.065 0.000 1.129 99 R CA 1.588 57.716 56.100 0.046 0.000 0.915 99 R CB -1.410 28.906 30.300 0.027 0.000 0.837 99 R HN 0.648 nan 8.270 nan 0.000 0.430 100 T N -1.476 113.115 114.554 0.061 0.000 2.762 100 T HA 0.441 4.801 4.350 0.016 0.000 0.303 100 T C -0.619 174.178 174.700 0.161 0.000 0.977 100 T CA -0.561 61.588 62.100 0.081 0.000 0.961 100 T CB 0.430 69.325 68.868 0.046 0.000 0.944 100 T HN 0.358 nan 8.240 nan 0.000 0.481 101 Y N 1.567 121.863 120.300 -0.007 0.000 2.357 101 Y HA 0.225 4.785 4.550 0.016 0.000 0.319 101 Y C -1.299 174.590 175.900 -0.018 0.000 1.225 101 Y CA -1.092 57.001 58.100 -0.011 0.000 1.095 101 Y CB 1.588 40.042 38.460 -0.010 0.000 1.302 101 Y HN 0.570 nan 8.280 nan 0.000 0.429 102 Q N 7.475 127.286 119.800 0.017 0.000 2.398 102 Q HA 0.309 4.659 4.340 0.016 0.000 0.251 102 Q C -2.530 173.176 176.000 -0.489 0.000 0.999 102 Q CA -1.992 53.699 55.803 -0.187 0.000 0.874 102 Q CB 1.371 30.075 28.738 -0.057 0.000 1.215 102 Q HN 0.338 nan 8.270 nan 0.000 0.470 103 P HA 0.028 nan 4.420 nan 0.000 0.271 103 P C -0.572 176.532 177.300 -0.327 0.000 1.220 103 P CA -0.171 62.617 63.100 -0.521 0.000 0.768 103 P CB 0.560 32.035 31.700 -0.375 0.000 0.848 104 R N 3.921 124.256 120.500 -0.276 0.000 2.488 104 R HA 0.175 4.525 4.340 0.016 0.000 0.306 104 R C 0.050 176.223 176.300 -0.213 0.000 1.271 104 R CA 0.108 56.090 56.100 -0.196 0.000 1.022 104 R CB -0.639 29.582 30.300 -0.130 0.000 1.054 104 R HN 0.544 nan 8.270 nan 0.000 0.500 105 I N 2.901 123.310 120.570 -0.268 0.000 2.353 105 I HA 0.173 4.352 4.170 0.016 0.000 0.293 105 I C 0.138 175.982 176.117 -0.455 0.000 0.992 105 I CA -0.760 60.337 61.300 -0.338 0.000 1.268 105 I CB 1.836 39.601 38.000 -0.391 0.000 1.387 105 I HN 0.031 nan 8.210 nan 0.000 0.478 106 V N 7.389 127.099 119.914 -0.340 0.000 2.326 106 V HA 0.344 4.474 4.120 0.016 0.000 0.281 106 V C -0.100 175.897 176.094 -0.161 0.000 1.015 106 V CA -0.530 61.600 62.300 -0.284 0.000 0.823 106 V CB 0.604 32.356 31.823 -0.118 0.000 1.009 106 V HN 0.414 nan 8.190 nan 0.000 0.436 107 F N 3.500 123.478 119.950 0.047 0.000 2.410 107 F HA 0.583 5.119 4.527 0.015 0.000 0.334 107 F C 0.444 176.269 175.800 0.041 0.000 1.134 107 F CA -0.379 57.672 58.000 0.085 0.000 1.227 107 F CB 1.291 40.335 39.000 0.073 0.000 1.194 107 F HN 0.278 nan 8.300 nan 0.000 0.571 108 V N 1.307 121.351 119.914 0.217 0.000 3.102 108 V HA 0.245 4.375 4.120 0.016 0.000 0.312 108 V C -0.887 175.241 176.094 0.056 0.000 1.135 108 V CA -0.742 61.620 62.300 0.103 0.000 1.022 108 V CB 2.221 34.083 31.823 0.065 0.000 1.056 108 V HN 0.779 nan 8.190 nan 0.000 0.436 109 D N 1.978 122.399 120.400 0.036 0.000 2.339 109 D HA 0.306 4.956 4.640 0.016 0.000 0.245 109 D C 0.871 177.156 176.300 -0.026 0.000 1.115 109 D CA 0.385 54.378 54.000 -0.011 0.000 0.917 109 D CB 2.227 43.031 40.800 0.007 0.000 1.192 109 D HN 0.707 nan 8.370 nan 0.000 0.428 110 A N 3.113 125.856 122.820 -0.129 0.000 2.225 110 A HA -0.159 4.170 4.320 0.016 0.000 0.215 110 A C 1.164 178.804 177.584 0.093 0.000 1.164 110 A CA 0.995 52.969 52.037 -0.105 0.000 0.710 110 A CB -0.489 18.363 19.000 -0.246 0.000 0.780 110 A HN 0.702 nan 8.150 nan 0.000 0.473 111 Y N -1.247 119.054 120.300 0.002 0.000 2.500 111 Y HA 0.131 4.690 4.550 0.015 0.000 0.246 111 Y C -0.053 175.850 175.900 0.004 0.000 1.146 111 Y CA -0.711 57.390 58.100 0.003 0.000 1.230 111 Y CB 0.540 39.003 38.460 0.004 0.000 1.214 111 Y HN 0.278 nan 8.280 nan 0.000 0.526 112 N N 2.095 120.882 118.700 0.145 0.000 2.469 112 N HA -0.156 4.593 4.740 0.016 0.000 0.283 112 N C -0.292 175.266 175.510 0.080 0.000 1.326 112 N CA 0.823 53.924 53.050 0.086 0.000 0.646 112 N CB -0.716 37.812 38.487 0.068 0.000 0.894 112 N HN 0.560 nan 8.380 nan 0.000 0.533 113 K N -0.386 120.054 120.400 0.067 0.000 3.003 113 K HA 0.443 4.773 4.320 0.016 0.000 0.213 113 K C -2.058 174.568 176.600 0.044 0.000 1.785 113 K CA 0.956 57.277 56.287 0.057 0.000 1.275 113 K CB 0.887 33.427 32.500 0.067 0.000 2.112 113 K HN 0.485 nan 8.250 nan 0.000 0.542 114 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