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 2hvb_1_D DATA FIRST_RESID 10 DATA SEQUENCE MLKETIRSGD WKGEKHVPVI EYEREGDLVK VEVSVGKEIP HPNTPEHHIA DATA SEQUENCE WIELYFHPEG GQFPILVGRV EFTNHSDPLT EPRAVFFFKT SKKGKLYALS DATA SEQUENCE YCNIHGLWEN EVQLE 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 10 M HA 0.000 nan 4.480 nan 0.000 0.227 10 M C 0.000 176.290 176.300 -0.016 0.000 1.140 10 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 10 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 11 L N 2.039 123.254 121.223 -0.013 0.000 2.179 11 L HA 0.016 4.357 4.340 0.001 0.000 0.208 11 L C 2.111 178.970 176.870 -0.019 0.000 1.096 11 L CA 2.044 56.880 54.840 -0.008 0.000 0.779 11 L CB -0.385 41.676 42.059 0.003 0.000 0.922 11 L HN 0.687 nan 8.230 nan 0.000 0.443 12 K N -1.111 119.271 120.400 -0.029 0.000 2.209 12 K HA -0.177 4.144 4.320 0.001 0.000 0.204 12 K C 1.724 178.292 176.600 -0.053 0.000 1.048 12 K CA 1.521 57.781 56.287 -0.045 0.000 0.940 12 K CB -0.379 32.090 32.500 -0.052 0.000 0.729 12 K HN 0.252 nan 8.250 nan 0.000 0.451 13 E N 1.100 121.273 120.200 -0.045 0.000 2.153 13 E HA -0.125 4.226 4.350 0.001 0.000 0.194 13 E C 1.985 178.545 176.600 -0.067 0.000 0.988 13 E CA 1.840 58.210 56.400 -0.050 0.000 0.811 13 E CB -0.190 29.488 29.700 -0.037 0.000 0.746 13 E HN 0.580 nan 8.360 nan 0.000 0.466 14 T N -1.535 112.980 114.554 -0.064 0.000 3.085 14 T HA 0.038 4.389 4.350 0.001 0.000 0.263 14 T C 0.820 175.427 174.700 -0.155 0.000 1.127 14 T CA 0.003 62.051 62.100 -0.086 0.000 1.103 14 T CB -0.269 68.572 68.868 -0.045 0.000 0.921 14 T HN -0.026 nan 8.240 nan 0.000 0.510 15 I N 2.678 123.164 120.570 -0.140 0.000 2.421 15 I HA 0.230 4.401 4.170 0.001 0.000 0.291 15 I C 0.732 176.687 176.117 -0.269 0.000 1.089 15 I CA -0.422 60.766 61.300 -0.186 0.000 1.354 15 I CB 0.379 38.321 38.000 -0.097 0.000 1.413 15 I HN 0.080 nan 8.210 nan 0.000 0.513 16 R N 3.849 124.029 120.500 -0.533 0.000 2.532 16 R HA 0.358 4.699 4.340 0.001 0.000 0.272 16 R C 0.675 176.822 176.300 -0.254 0.000 1.032 16 R CA -0.229 55.520 56.100 -0.587 0.000 1.089 16 R CB 1.155 30.651 30.300 -1.340 0.000 1.098 16 R HN 0.729 nan 8.270 nan 0.000 0.526 17 S N -1.324 114.351 115.700 -0.041 0.000 2.993 17 S HA 0.248 4.718 4.470 0.001 0.000 0.257 17 S C 0.035 174.757 174.600 0.203 0.000 0.997 17 S CA -0.450 57.833 58.200 0.138 0.000 1.191 17 S CB 1.207 64.454 63.200 0.078 0.000 1.143 17 S HN 0.713 nan 8.310 nan 0.000 0.655 18 G N 0.762 109.715 108.800 0.255 0.000 2.739 18 G HA2 0.527 4.488 3.960 0.001 0.000 0.291 18 G HA3 0.527 4.488 3.960 0.001 0.000 0.291 18 G C -1.286 173.846 174.900 0.385 0.000 1.478 18 G CA -0.488 44.761 45.100 0.248 0.000 1.062 18 G HN 0.074 nan 8.290 nan 0.000 0.532 19 D N 0.580 121.126 120.400 0.244 0.000 2.363 19 D HA 0.290 4.931 4.640 0.001 0.000 0.240 19 D C -0.109 176.308 176.300 0.195 0.000 1.236 19 D CA 0.681 54.730 54.000 0.082 0.000 0.927 19 D CB 1.131 41.832 40.800 -0.164 0.000 1.150 19 D HN 0.490 nan 8.370 nan 0.000 0.458 20 W N -0.157 121.251 121.300 0.179 0.000 2.666 20 W HA 0.421 5.082 4.660 0.001 0.000 0.334 20 W C -0.183 176.367 176.519 0.051 0.000 1.051 20 W CA -1.533 55.881 57.345 0.115 0.000 1.224 20 W CB 0.085 29.624 29.460 0.130 0.000 1.405 20 W HN 0.230 nan 8.180 nan 0.000 0.513 21 K N 2.546 123.133 120.400 0.311 0.000 2.469 21 K HA 0.476 4.797 4.320 0.001 0.000 0.274 21 K C 0.847 177.595 176.600 0.247 0.000 0.983 21 K CA 1.040 57.437 56.287 0.183 0.000 0.974 21 K CB 0.525 33.097 32.500 0.120 0.000 0.913 21 K HN 1.369 nan 8.250 nan 0.000 0.493 22 G N 1.509 110.370 108.800 0.102 0.000 3.405 22 G HA2 -0.241 3.719 3.960 0.001 0.000 0.246 22 G HA3 -0.241 3.719 3.960 0.001 0.000 0.246 22 G C -0.587 174.297 174.900 -0.028 0.000 1.852 22 G CA -0.048 45.102 45.100 0.084 0.000 1.510 22 G HN 0.730 nan 8.290 nan 0.000 0.570 23 E N 1.048 121.218 120.200 -0.050 0.000 2.318 23 E HA 0.609 4.960 4.350 0.001 0.000 0.265 23 E C -0.477 175.779 176.600 -0.574 0.000 1.069 23 E CA -0.372 55.825 56.400 -0.338 0.000 0.893 23 E CB 1.277 30.771 29.700 -0.345 0.000 1.076 23 E HN 0.280 nan 8.360 nan 0.000 0.414 24 K N 0.714 120.734 120.400 -0.633 0.000 2.323 24 K HA 0.285 4.605 4.320 0.001 0.000 0.259 24 K C -0.695 175.381 176.600 -0.874 0.000 0.947 24 K CA -0.054 55.869 56.287 -0.607 0.000 0.819 24 K CB 0.799 33.088 32.500 -0.353 0.000 1.109 24 K HN 0.477 nan 8.250 nan 0.000 0.429 25 H N 0.377 118.925 119.070 -0.869 0.000 2.916 25 H HA 0.189 4.746 4.556 0.001 0.000 0.229 25 H C -0.308 174.545 175.328 -0.792 0.000 0.917 25 H CA -0.257 55.096 56.048 -1.159 0.000 1.048 25 H CB 0.655 28.893 29.762 -2.539 0.000 1.417 25 H HN 0.168 nan 8.280 nan 0.000 0.445 26 V N 6.219 125.866 119.914 -0.446 0.000 2.506 26 V HA -0.018 4.103 4.120 0.001 0.000 0.296 26 V C -1.920 174.151 176.094 -0.038 0.000 1.004 26 V CA -0.818 61.456 62.300 -0.043 0.000 1.150 26 V CB -0.009 31.852 31.823 0.064 0.000 0.911 26 V HN 0.194 nan 8.190 nan 0.000 0.476 27 P HA 0.139 nan 4.420 nan 0.000 0.268 27 P C -0.608 176.737 177.300 0.075 0.000 1.205 27 P CA 0.001 63.137 63.100 0.060 0.000 0.771 27 P CB 1.106 32.888 31.700 0.136 0.000 0.858 28 V N 5.335 125.283 119.914 0.057 0.000 2.394 28 V HA 0.315 4.436 4.120 0.001 0.000 0.282 28 V C 0.604 176.755 176.094 0.095 0.000 1.031 28 V CA -0.519 61.817 62.300 0.061 0.000 0.881 28 V CB 1.060 32.897 31.823 0.022 0.000 0.982 28 V HN 0.379 nan 8.190 nan 0.000 0.451 29 I N 5.103 125.742 120.570 0.115 0.000 2.355 29 I HA 0.478 4.649 4.170 0.001 0.000 0.288 29 I C -0.139 176.061 176.117 0.138 0.000 0.999 29 I CA -0.305 61.084 61.300 0.147 0.000 1.163 29 I CB 1.303 39.410 38.000 0.178 0.000 1.316 29 I HN 0.607 nan 8.210 nan 0.000 0.454 30 E N 6.621 126.896 120.200 0.125 0.000 2.210 30 E HA 0.481 4.831 4.350 0.001 0.000 0.266 30 E C -1.534 175.146 176.600 0.133 0.000 0.883 30 E CA -0.802 55.642 56.400 0.075 0.000 0.761 30 E CB 2.433 32.143 29.700 0.016 0.000 1.156 30 E HN 0.517 nan 8.360 nan 0.000 0.412 31 Y N -0.496 119.806 120.300 0.004 0.000 2.605 31 Y HA 0.709 5.259 4.550 0.001 0.000 0.343 31 Y C -0.819 175.056 175.900 -0.041 0.000 1.036 31 Y CA -1.203 56.884 58.100 -0.022 0.000 1.065 31 Y CB 1.668 40.121 38.460 -0.012 0.000 1.288 31 Y HN 0.384 nan 8.280 nan 0.000 0.481 32 E N 1.619 121.924 120.200 0.176 0.000 2.293 32 E HA 0.496 4.847 4.350 0.001 0.000 0.270 32 E C -1.688 174.993 176.600 0.136 0.000 0.879 32 E CA -1.277 55.165 56.400 0.069 0.000 0.756 32 E CB 2.010 31.713 29.700 0.004 0.000 1.208 32 E HN 0.717 nan 8.360 nan 0.000 0.428 33 R N 2.914 123.481 120.500 0.112 0.000 2.502 33 R HA 0.169 4.510 4.340 0.001 0.000 0.298 33 R C -1.428 174.879 176.300 0.012 0.000 1.018 33 R CA -0.462 55.665 56.100 0.045 0.000 0.899 33 R CB 0.945 31.293 30.300 0.081 0.000 1.181 33 R HN 0.573 nan 8.270 nan 0.000 0.444 34 E N 4.328 124.520 120.200 -0.013 0.000 2.173 34 E HA 0.400 4.750 4.350 0.001 0.000 0.249 34 E C 0.423 177.009 176.600 -0.022 0.000 0.923 34 E CA -0.395 56.000 56.400 -0.008 0.000 0.754 34 E CB 1.324 31.026 29.700 0.003 0.000 1.177 34 E HN 0.853 nan 8.360 nan 0.000 0.430 35 G N 4.445 113.233 108.800 -0.020 0.000 2.557 35 G HA2 -0.401 3.559 3.960 0.001 0.000 0.292 35 G HA3 -0.401 3.559 3.960 0.001 0.000 0.292 35 G C 0.457 175.327 174.900 -0.050 0.000 1.162 35 G CA 0.497 45.582 45.100 -0.024 0.000 0.964 35 G HN 0.553 nan 8.290 nan 0.000 0.541 36 D N 1.113 121.481 120.400 -0.053 0.000 2.305 36 D HA 0.169 4.809 4.640 0.001 0.000 0.206 36 D C 1.487 177.700 176.300 -0.145 0.000 0.974 36 D CA 1.040 54.992 54.000 -0.079 0.000 0.871 36 D CB -0.084 40.691 40.800 -0.041 0.000 0.947 36 D HN 0.725 nan 8.370 nan 0.000 0.516 37 L N -0.393 120.757 121.223 -0.120 0.000 2.265 37 L HA 0.503 4.844 4.340 0.001 0.000 0.288 37 L C -0.421 176.311 176.870 -0.231 0.000 1.058 37 L CA -0.766 53.980 54.840 -0.158 0.000 0.809 37 L CB 1.358 43.393 42.059 -0.040 0.000 1.179 37 L HN -0.393 nan 8.230 nan 0.000 0.429 38 V N 3.313 122.933 119.914 -0.491 0.000 2.532 38 V HA 0.434 4.555 4.120 0.001 0.000 0.295 38 V C 0.087 175.957 176.094 -0.373 0.000 1.041 38 V CA -0.627 61.349 62.300 -0.539 0.000 0.926 38 V CB 1.447 32.616 31.823 -1.090 0.000 0.992 38 V HN 0.826 nan 8.190 nan 0.000 0.457 39 K N 3.438 123.715 120.400 -0.205 0.000 2.394 39 K HA 0.673 4.994 4.320 0.001 0.000 0.260 39 K C -1.677 174.848 176.600 -0.125 0.000 0.967 39 K CA -0.382 55.733 56.287 -0.288 0.000 0.855 39 K CB 1.708 34.081 32.500 -0.210 0.000 1.101 39 K HN 0.535 nan 8.250 nan 0.000 0.433 40 V N 3.699 123.558 119.914 -0.091 0.000 2.495 40 V HA 0.323 4.444 4.120 0.001 0.000 0.298 40 V C -0.538 175.613 176.094 0.096 0.000 1.031 40 V CA -0.815 61.544 62.300 0.098 0.000 0.871 40 V CB 1.572 33.532 31.823 0.229 0.000 0.988 40 V HN 0.808 nan 8.190 nan 0.000 0.432 41 E N 3.514 123.777 120.200 0.106 0.000 2.176 41 E HA 0.655 5.006 4.350 0.001 0.000 0.267 41 E C -1.179 175.509 176.600 0.146 0.000 0.893 41 E CA -0.571 55.887 56.400 0.097 0.000 0.761 41 E CB 1.985 31.710 29.700 0.041 0.000 1.133 41 E HN 0.634 nan 8.360 nan 0.000 0.409 42 V N 1.608 121.636 119.914 0.190 0.000 2.628 42 V HA 0.893 5.014 4.120 0.001 0.000 0.306 42 V C -0.385 175.797 176.094 0.147 0.000 1.045 42 V CA -0.472 61.952 62.300 0.206 0.000 0.905 42 V CB 1.275 33.290 31.823 0.321 0.000 0.997 42 V HN 0.725 nan 8.190 nan 0.000 0.436 43 S N 1.937 117.692 115.700 0.092 0.000 2.611 43 S HA 0.859 5.330 4.470 0.001 0.000 0.268 43 S C -1.332 173.243 174.600 -0.042 0.000 1.156 43 S CA -0.724 57.479 58.200 0.004 0.000 0.817 43 S CB 1.798 64.981 63.200 -0.029 0.000 1.122 43 S HN 1.381 nan 8.310 nan 0.000 0.466 44 V N 0.941 120.780 119.914 -0.126 0.000 2.567 44 V HA 0.723 4.844 4.120 0.001 0.000 0.298 44 V C 0.774 176.752 176.094 -0.194 0.000 1.047 44 V CA 0.242 62.434 62.300 -0.180 0.000 0.880 44 V CB 0.709 32.381 31.823 -0.252 0.000 1.009 44 V HN 2.161 nan 8.190 nan 0.000 0.429 45 G N 3.918 112.613 108.800 -0.175 0.000 2.272 45 G HA2 -0.282 3.679 3.960 0.001 0.000 0.280 45 G HA3 -0.282 3.679 3.960 0.001 0.000 0.280 45 G C 0.783 175.611 174.900 -0.119 0.000 1.067 45 G CA 0.752 45.762 45.100 -0.151 0.000 0.902 45 G HN 0.836 nan 8.290 nan 0.000 0.500 46 K N -0.766 119.572 120.400 -0.103 0.000 2.288 46 K HA -0.030 4.291 4.320 0.001 0.000 0.201 46 K C 1.995 178.553 176.600 -0.069 0.000 1.048 46 K CA 1.506 57.743 56.287 -0.083 0.000 0.956 46 K CB -0.000 32.461 32.500 -0.065 0.000 0.746 46 K HN 0.497 nan 8.250 nan 0.000 0.461 47 E N -0.058 120.100 120.200 -0.070 0.000 2.207 47 E HA 0.068 4.418 4.350 0.001 0.000 0.197 47 E C 0.369 176.930 176.600 -0.065 0.000 0.914 47 E CA 0.225 56.589 56.400 -0.059 0.000 0.914 47 E CB 0.564 30.233 29.700 -0.052 0.000 0.893 47 E HN 0.146 nan 8.360 nan 0.000 0.479 48 I N 5.048 125.570 120.570 -0.080 0.000 2.395 48 I HA 0.214 4.385 4.170 0.001 0.000 0.282 48 I C -2.344 173.707 176.117 -0.109 0.000 1.107 48 I CA -2.379 58.868 61.300 -0.088 0.000 1.210 48 I CB -0.176 37.767 38.000 -0.095 0.000 1.456 48 I HN -0.206 nan 8.210 nan 0.000 0.504 49 P HA -0.101 nan 4.420 nan 0.000 0.263 49 P C -0.084 177.143 177.300 -0.122 0.000 1.175 49 P CA 0.506 63.545 63.100 -0.101 0.000 0.761 49 P CB 0.722 32.372 31.700 -0.083 0.000 0.794 50 H N 4.184 123.104 119.070 -0.250 0.000 2.505 50 H HA 0.305 4.861 4.556 0.001 0.000 0.351 50 H C -2.129 173.029 175.328 -0.284 0.000 1.151 50 H CA -1.869 53.981 56.048 -0.330 0.000 1.339 50 H CB 0.284 29.787 29.762 -0.433 0.000 1.483 50 H HN 0.197 nan 8.280 nan 0.000 0.558 51 P HA -0.023 nan 4.420 nan 0.000 0.267 51 P C -0.464 176.748 177.300 -0.148 0.000 1.201 51 P CA 0.343 63.208 63.100 -0.392 0.000 0.775 51 P CB 0.389 31.741 31.700 -0.581 0.000 0.854 52 N N 1.218 119.891 118.700 -0.045 0.000 2.707 52 N HA 0.230 4.970 4.740 0.001 0.000 0.249 52 N C -1.489 174.090 175.510 0.115 0.000 1.299 52 N CA -0.260 52.832 53.050 0.070 0.000 0.769 52 N CB 0.425 38.965 38.487 0.090 0.000 1.236 52 N HN 0.421 nan 8.380 nan 0.000 0.524 53 T N -0.949 113.684 114.554 0.132 0.000 2.883 53 T HA 0.543 4.894 4.350 0.001 0.000 0.296 53 T C -2.290 172.569 174.700 0.266 0.000 1.117 53 T CA -1.648 60.556 62.100 0.173 0.000 1.006 53 T CB 2.173 71.112 68.868 0.118 0.000 1.191 53 T HN -0.148 nan 8.240 nan 0.000 0.508 54 P HA -0.048 nan 4.420 nan 0.000 0.218 54 P C 0.730 178.179 177.300 0.248 0.000 1.146 54 P CA 1.142 64.413 63.100 0.285 0.000 0.813 54 P CB 0.069 31.884 31.700 0.191 0.000 0.778 55 E N -2.971 117.325 120.200 0.159 0.000 2.340 55 E HA 0.024 4.374 4.350 0.001 0.000 0.194 55 E C 0.650 177.271 176.600 0.036 0.000 0.996 55 E CA 0.377 56.827 56.400 0.084 0.000 0.869 55 E CB -0.069 29.674 29.700 0.071 0.000 0.835 55 E HN 0.385 nan 8.360 nan 0.000 0.493 56 H N 0.407 119.422 119.070 -0.091 0.000 3.017 56 H HA 0.233 4.789 4.556 0.001 0.000 0.340 56 H C -1.110 174.160 175.328 -0.096 0.000 1.014 56 H CA -0.802 55.153 56.048 -0.156 0.000 1.341 56 H CB 0.669 30.411 29.762 -0.033 0.000 1.739 56 H HN 0.213 nan 8.280 nan 0.000 0.506 57 H N 3.663 122.739 119.070 0.010 0.000 2.917 57 H HA 0.178 4.735 4.556 0.001 0.000 0.299 57 H C -1.433 173.786 175.328 -0.182 0.000 1.418 57 H CA -1.023 54.913 56.048 -0.186 0.000 1.138 57 H CB 1.023 30.422 29.762 -0.606 0.000 1.830 57 H HN 0.294 nan 8.280 nan 0.000 0.514 58 I N 2.046 122.604 120.570 -0.021 0.000 2.281 58 I HA 0.175 4.346 4.170 0.001 0.000 0.293 58 I C 1.497 177.808 176.117 0.323 0.000 1.085 58 I CA 0.086 61.348 61.300 -0.064 0.000 1.257 58 I CB 0.144 38.002 38.000 -0.237 0.000 1.430 58 I HN 0.836 nan 8.210 nan 0.000 0.489 59 A N 8.337 131.367 122.820 0.349 0.000 1.898 59 A HA 0.021 4.342 4.320 0.001 0.000 0.216 59 A C 0.665 178.538 177.584 0.481 0.000 1.181 59 A CA 0.942 53.281 52.037 0.504 0.000 0.620 59 A CB 0.198 19.557 19.000 0.599 0.000 0.819 59 A HN 0.801 nan 8.150 nan 0.000 0.442 60 W N -3.029 118.488 121.300 0.362 0.000 3.059 60 W HA 0.670 5.331 4.660 0.001 0.000 0.329 60 W C -2.215 174.451 176.519 0.245 0.000 1.246 60 W CA -1.172 56.230 57.345 0.095 0.000 1.190 60 W CB 0.460 29.938 29.460 0.031 0.000 1.423 60 W HN -0.089 nan 8.180 nan 0.000 0.571 61 I N 1.825 122.749 120.570 0.591 0.000 2.534 61 I HA 0.222 4.392 4.170 0.001 0.000 0.288 61 I C -0.542 175.915 176.117 0.567 0.000 1.077 61 I CA -0.728 60.919 61.300 0.578 0.000 1.051 61 I CB 2.505 40.807 38.000 0.503 0.000 1.234 61 I HN 0.307 nan 8.210 nan 0.000 0.425 62 E N 5.385 125.918 120.200 0.555 0.000 2.191 62 E HA 0.544 4.894 4.350 0.001 0.000 0.274 62 E C -1.295 175.375 176.600 0.117 0.000 0.948 62 E CA -0.980 55.562 56.400 0.238 0.000 0.802 62 E CB 3.098 32.921 29.700 0.206 0.000 1.137 62 E HN 0.233 nan 8.360 nan 0.000 0.397 63 L N 3.249 124.327 121.223 -0.242 0.000 2.325 63 L HA 0.398 4.738 4.340 0.001 0.000 0.281 63 L C -1.817 174.844 176.870 -0.348 0.000 1.004 63 L CA -0.431 54.263 54.840 -0.242 0.000 0.823 63 L CB 0.382 42.110 42.059 -0.552 0.000 1.236 63 L HN 0.422 nan 8.230 nan 0.000 0.415 64 Y N 4.708 125.012 120.300 0.006 0.000 2.446 64 Y HA 0.599 5.149 4.550 0.001 0.000 0.338 64 Y C -0.771 175.186 175.900 0.095 0.000 1.055 64 Y CA -0.420 57.712 58.100 0.052 0.000 1.101 64 Y CB 1.907 40.475 38.460 0.179 0.000 1.221 64 Y HN 0.539 nan 8.280 nan 0.000 0.460 65 F N 2.544 122.513 119.950 0.031 0.000 2.518 65 F HA 0.403 4.930 4.527 0.001 0.000 0.323 65 F C -1.159 174.697 175.800 0.093 0.000 1.129 65 F CA -1.250 56.723 58.000 -0.044 0.000 0.920 65 F CB 1.006 39.874 39.000 -0.220 0.000 1.160 65 F HN 0.604 nan 8.300 nan 0.000 0.440 66 H N 7.404 126.113 119.070 -0.602 0.000 2.725 66 H HA 0.413 4.970 4.556 0.001 0.000 0.283 66 H C -2.525 172.336 175.328 -0.778 0.000 1.110 66 H CA -2.787 52.964 56.048 -0.495 0.000 1.289 66 H CB 1.094 30.791 29.762 -0.107 0.000 1.400 66 H HN 0.352 nan 8.280 nan 0.000 0.493 67 P HA -0.045 nan 4.420 nan 0.000 0.269 67 P C -0.313 176.869 177.300 -0.196 0.000 1.209 67 P CA 0.080 62.876 63.100 -0.507 0.000 0.776 67 P CB 1.186 32.726 31.700 -0.267 0.000 0.876 68 E N 0.864 120.990 120.200 -0.124 0.000 2.415 68 E HA 0.212 4.563 4.350 0.001 0.000 0.262 68 E C 0.977 177.540 176.600 -0.062 0.000 1.038 68 E CA 0.364 56.703 56.400 -0.102 0.000 0.921 68 E CB -0.153 29.517 29.700 -0.049 0.000 0.950 68 E HN 0.774 nan 8.360 nan 0.000 0.438 69 G N 1.992 110.750 108.800 -0.069 0.000 2.338 69 G HA2 -0.213 3.748 3.960 0.001 0.000 0.296 69 G HA3 -0.213 3.748 3.960 0.001 0.000 0.296 69 G C 0.179 175.064 174.900 -0.024 0.000 1.040 69 G CA 0.197 45.273 45.100 -0.041 0.000 1.004 69 G HN 0.718 nan 8.290 nan 0.000 0.509 70 G N -1.396 107.392 108.800 -0.019 0.000 2.643 70 G HA2 0.592 4.553 3.960 0.001 0.000 0.305 70 G HA3 0.592 4.553 3.960 0.001 0.000 0.305 70 G C 0.356 175.305 174.900 0.082 0.000 1.387 70 G CA -0.137 44.991 45.100 0.046 0.000 0.982 70 G HN 0.165 nan 8.290 nan 0.000 0.501 71 Q N 0.406 120.139 119.800 -0.113 0.000 2.137 71 Q HA 0.096 4.437 4.340 0.001 0.000 0.198 71 Q C -0.333 175.113 176.000 -0.923 0.000 0.960 71 Q CA 1.044 56.514 55.803 -0.554 0.000 0.847 71 Q CB 0.173 28.427 28.738 -0.807 0.000 0.915 71 Q HN 0.541 nan 8.270 nan 0.000 0.448 72 F N 0.349 120.198 119.950 -0.167 0.000 2.565 72 F HA 0.397 4.925 4.527 0.001 0.000 0.313 72 F C -2.110 173.372 175.800 -0.531 0.000 1.091 72 F CA -2.790 55.018 58.000 -0.319 0.000 0.915 72 F CB 1.334 40.243 39.000 -0.152 0.000 1.208 72 F HN -0.129 nan 8.300 nan 0.000 0.453 73 P HA 0.343 nan 4.420 nan 0.000 0.275 73 P C -0.765 176.585 177.300 0.084 0.000 1.228 73 P CA -0.001 62.983 63.100 -0.193 0.000 0.786 73 P CB 1.467 33.127 31.700 -0.067 0.000 0.927 74 I N 2.725 123.366 120.570 0.118 0.000 2.378 74 I HA 0.190 4.361 4.170 0.001 0.000 0.291 74 I C 0.479 176.629 176.117 0.054 0.000 0.992 74 I CA -1.281 60.077 61.300 0.097 0.000 1.154 74 I CB 1.657 39.680 38.000 0.039 0.000 1.315 74 I HN 0.198 nan 8.210 nan 0.000 0.448 75 L N 7.930 129.099 121.223 -0.090 0.000 2.433 75 L HA 0.135 4.476 4.340 0.001 0.000 0.275 75 L C 0.539 177.190 176.870 -0.365 0.000 1.128 75 L CA 0.632 55.169 54.840 -0.505 0.000 0.875 75 L CB 1.085 42.847 42.059 -0.495 0.000 1.171 75 L HN 0.507 nan 8.230 nan 0.000 0.463 76 V N 4.775 124.413 119.914 -0.460 0.000 2.379 76 V HA 0.362 4.483 4.120 0.001 0.000 0.243 76 V C 1.189 177.041 176.094 -0.404 0.000 1.035 76 V CA 1.200 63.231 62.300 -0.450 0.000 1.035 76 V CB -0.628 30.788 31.823 -0.679 0.000 0.673 76 V HN 0.951 nan 8.190 nan 0.000 0.457 77 G N -0.799 107.658 108.800 -0.572 0.000 2.649 77 G HA2 0.656 4.617 3.960 0.001 0.000 0.290 77 G HA3 0.656 4.617 3.960 0.001 0.000 0.290 77 G C -1.510 173.231 174.900 -0.265 0.000 1.426 77 G CA -0.739 44.144 45.100 -0.361 0.000 0.794 77 G HN 0.140 nan 8.290 nan 0.000 0.483 78 R N -0.463 120.100 120.500 0.105 0.000 2.510 78 R HA 0.591 4.932 4.340 0.001 0.000 0.287 78 R C -2.020 174.406 176.300 0.209 0.000 1.084 78 R CA -0.571 55.599 56.100 0.117 0.000 0.934 78 R CB 2.249 32.495 30.300 -0.089 0.000 1.201 78 R HN 0.649 nan 8.270 nan 0.000 0.431 79 V N 3.813 123.857 119.914 0.217 0.000 2.555 79 V HA 0.507 4.627 4.120 0.001 0.000 0.302 79 V C -0.986 174.908 176.094 -0.332 0.000 1.038 79 V CA -0.405 61.850 62.300 -0.075 0.000 0.887 79 V CB 1.984 33.701 31.823 -0.177 0.000 0.991 79 V HN 0.869 nan 8.190 nan 0.000 0.434 80 E N 5.814 125.802 120.200 -0.353 0.000 2.176 80 E HA 0.417 4.768 4.350 0.001 0.000 0.267 80 E C -1.704 174.660 176.600 -0.394 0.000 0.893 80 E CA -0.431 55.776 56.400 -0.323 0.000 0.761 80 E CB 1.877 31.534 29.700 -0.071 0.000 1.133 80 E HN 0.601 nan 8.360 nan 0.000 0.409 81 F N 1.701 121.748 119.950 0.161 0.000 2.334 81 F HA 0.147 4.675 4.527 0.001 0.000 0.365 81 F C 1.494 177.291 175.800 -0.004 0.000 1.124 81 F CA -0.847 57.192 58.000 0.065 0.000 1.166 81 F CB 0.630 39.704 39.000 0.123 0.000 1.355 81 F HN 0.343 nan 8.300 nan 0.000 0.532 82 T N -1.923 112.632 114.554 0.003 0.000 3.144 82 T HA 0.182 4.533 4.350 0.001 0.000 0.249 82 T C 0.247 174.797 174.700 -0.250 0.000 1.089 82 T CA -0.159 61.898 62.100 -0.071 0.000 0.989 82 T CB -0.546 68.313 68.868 -0.015 0.000 0.992 82 T HN 0.369 nan 8.240 nan 0.000 0.540 83 N N 0.506 118.869 118.700 -0.561 0.000 2.324 83 N HA 0.282 5.023 4.740 0.001 0.000 0.285 83 N C -1.343 173.686 175.510 -0.802 0.000 1.076 83 N CA -0.746 52.012 53.050 -0.486 0.000 0.864 83 N CB 1.188 39.555 38.487 -0.199 0.000 1.632 83 N HN 0.180 nan 8.380 nan 0.000 0.478 84 H N 1.221 120.271 119.070 -0.033 0.000 2.624 84 H HA 0.352 4.909 4.556 0.001 0.000 0.233 84 H C -0.261 175.082 175.328 0.024 0.000 1.376 84 H CA -0.177 55.864 56.048 -0.011 0.000 1.137 84 H CB 0.195 29.945 29.762 -0.020 0.000 1.867 84 H HN 0.616 nan 8.280 nan 0.000 0.547 85 S N -0.386 115.347 115.700 0.055 0.000 4.948 85 S HA 0.117 4.587 4.470 0.001 0.000 0.154 85 S C -0.423 174.190 174.600 0.021 0.000 1.026 85 S CA -0.216 58.014 58.200 0.051 0.000 1.308 85 S CB 1.592 64.822 63.200 0.050 0.000 1.915 85 S HN 0.218 nan 8.310 nan 0.000 0.680 86 D N 2.361 122.764 120.400 0.005 0.000 2.369 86 D HA 0.463 5.104 4.640 0.001 0.000 0.212 86 D C -3.003 173.292 176.300 -0.009 0.000 1.326 86 D CA -0.630 53.369 54.000 -0.002 0.000 0.933 86 D CB 1.461 42.263 40.800 0.004 0.000 1.516 86 D HN 0.276 nan 8.370 nan 0.000 0.557 87 P HA 0.224 nan 4.420 nan 0.000 0.269 87 P C -0.868 176.408 177.300 -0.040 0.000 1.215 87 P CA -0.633 62.452 63.100 -0.025 0.000 0.780 87 P CB 0.872 32.557 31.700 -0.026 0.000 0.898 88 L N 2.013 123.217 121.223 -0.032 0.000 2.295 88 L HA 0.296 4.636 4.340 0.001 0.000 0.281 88 L C -0.198 176.645 176.870 -0.044 0.000 1.018 88 L CA -0.017 54.804 54.840 -0.032 0.000 0.841 88 L CB 0.805 42.862 42.059 -0.002 0.000 1.218 88 L HN 0.327 nan 8.230 nan 0.000 0.424 89 T N 4.345 118.850 114.554 -0.081 0.000 2.761 89 T HA 0.256 4.607 4.350 0.001 0.000 0.296 89 T C -0.047 174.615 174.700 -0.063 0.000 0.934 89 T CA -0.444 61.632 62.100 -0.040 0.000 1.091 89 T CB 0.310 69.180 68.868 0.002 0.000 0.896 89 T HN 0.419 nan 8.240 nan 0.000 0.515 90 E N 4.770 124.899 120.200 -0.119 0.000 2.338 90 E HA 0.130 4.481 4.350 0.001 0.000 0.272 90 E C -1.992 174.210 176.600 -0.663 0.000 1.029 90 E CA -2.292 53.958 56.400 -0.250 0.000 0.872 90 E CB 0.829 30.425 29.700 -0.173 0.000 1.015 90 E HN 0.371 nan 8.360 nan 0.000 0.417 91 P HA 0.128 nan 4.420 nan 0.000 0.230 91 P C -0.347 176.415 177.300 -0.897 0.000 1.791 91 P CA 0.148 62.239 63.100 -1.683 0.000 1.020 91 P CB 0.009 31.259 31.700 -0.750 0.000 1.977 92 R N 1.460 121.556 120.500 -0.673 0.000 2.548 92 R HA 0.698 5.039 4.340 0.001 0.000 0.280 92 R C -1.863 174.474 176.300 0.062 0.000 1.061 92 R CA -0.517 55.490 56.100 -0.154 0.000 0.915 92 R CB 1.984 32.202 30.300 -0.137 0.000 1.210 92 R HN 0.242 nan 8.270 nan 0.000 0.442 93 A N 2.706 125.601 122.820 0.125 0.000 2.602 93 A HA 0.698 5.018 4.320 0.001 0.000 0.290 93 A C -1.691 175.880 177.584 -0.022 0.000 1.114 93 A CA -0.571 51.500 52.037 0.057 0.000 0.683 93 A CB 2.186 21.204 19.000 0.030 0.000 1.281 93 A HN 0.344 nan 8.150 nan 0.000 0.416 94 V N 0.746 120.587 119.914 -0.122 0.000 2.531 94 V HA 0.584 4.705 4.120 0.001 0.000 0.301 94 V C -1.313 174.650 176.094 -0.219 0.000 1.034 94 V CA -0.225 62.003 62.300 -0.120 0.000 0.865 94 V CB 1.223 33.004 31.823 -0.071 0.000 0.995 94 V HN 0.702 nan 8.190 nan 0.000 0.424 95 F N 4.013 123.903 119.950 -0.100 0.000 2.470 95 F HA 0.743 5.270 4.527 0.001 0.000 0.329 95 F C -0.376 175.290 175.800 -0.223 0.000 1.072 95 F CA -0.671 57.328 58.000 -0.003 0.000 0.989 95 F CB 1.777 40.821 39.000 0.073 0.000 1.193 95 F HN 0.286 nan 8.300 nan 0.000 0.481 96 F N 2.979 123.147 119.950 0.363 0.000 2.536 96 F HA 0.547 5.075 4.527 0.001 0.000 0.322 96 F C -0.737 175.232 175.800 0.283 0.000 1.144 96 F CA -1.079 57.056 58.000 0.224 0.000 0.924 96 F CB 1.596 40.665 39.000 0.115 0.000 1.181 96 F HN 0.284 nan 8.300 nan 0.000 0.438 97 F N 0.552 120.586 119.950 0.141 0.000 2.641 97 F HA 0.754 5.282 4.527 0.001 0.000 0.308 97 F C -1.719 174.081 175.800 0.000 0.000 1.105 97 F CA -1.356 56.676 58.000 0.054 0.000 0.964 97 F CB 1.596 40.584 39.000 -0.021 0.000 1.294 97 F HN 0.215 nan 8.300 nan 0.000 0.442 98 K N 1.575 122.013 120.400 0.063 0.000 2.156 98 K HA 0.760 5.080 4.320 0.001 0.000 0.254 98 K C -0.947 175.681 176.600 0.047 0.000 0.950 98 K CA -0.913 55.341 56.287 -0.055 0.000 0.849 98 K CB 2.068 34.573 32.500 0.007 0.000 1.100 98 K HN 0.909 nan 8.250 nan 0.000 0.434 99 T N -0.560 113.969 114.554 -0.042 0.000 2.907 99 T HA 0.138 4.489 4.350 0.001 0.000 0.344 99 T C -0.849 173.848 174.700 -0.004 0.000 1.675 99 T CA -0.527 61.597 62.100 0.040 0.000 1.076 99 T CB 1.395 70.318 68.868 0.091 0.000 1.483 99 T HN 0.327 nan 8.240 nan 0.000 0.487 100 S N 1.695 117.426 115.700 0.051 0.000 2.602 100 S HA 0.362 4.833 4.470 0.001 0.000 0.240 100 S C 0.030 174.676 174.600 0.076 0.000 0.992 100 S CA -0.321 57.903 58.200 0.040 0.000 0.971 100 S CB -0.042 63.181 63.200 0.039 0.000 0.855 100 S HN 0.486 nan 8.310 nan 0.000 0.481 101 K N 1.148 121.630 120.400 0.137 0.000 2.166 101 K HA 0.499 4.819 4.320 0.001 0.000 0.245 101 K C -0.629 176.119 176.600 0.248 0.000 0.967 101 K CA -0.734 55.677 56.287 0.208 0.000 0.863 101 K CB 1.526 34.214 32.500 0.314 0.000 1.107 101 K HN -0.033 nan 8.250 nan 0.000 0.436 102 K N 0.065 120.594 120.400 0.215 0.000 2.156 102 K HA 0.665 4.985 4.320 0.001 0.000 0.250 102 K C -0.265 176.474 176.600 0.232 0.000 0.955 102 K CA -0.670 55.730 56.287 0.188 0.000 0.855 102 K CB 1.935 34.489 32.500 0.090 0.000 1.101 102 K HN 0.824 nan 8.250 nan 0.000 0.434 103 G N 0.693 109.633 108.800 0.235 0.000 2.336 103 G HA2 0.152 4.112 3.960 0.001 0.000 0.286 103 G HA3 0.152 4.112 3.960 0.001 0.000 0.286 103 G C -1.891 173.071 174.900 0.103 0.000 1.269 103 G CA -0.936 44.217 45.100 0.088 0.000 0.873 103 G HN 0.499 nan 8.290 nan 0.000 0.494 104 K N -0.383 119.976 120.400 -0.067 0.000 2.203 104 K HA 0.825 5.146 4.320 0.001 0.000 0.251 104 K C -0.886 175.600 176.600 -0.190 0.000 0.944 104 K CA -0.884 55.310 56.287 -0.155 0.000 0.829 104 K CB 2.611 34.912 32.500 -0.332 0.000 1.125 104 K HN 0.363 nan 8.250 nan 0.000 0.430 105 L N 2.568 123.706 121.223 -0.142 0.000 2.309 105 L HA 0.456 4.796 4.340 0.001 0.000 0.282 105 L C -1.070 175.724 176.870 -0.127 0.000 1.036 105 L CA -1.031 53.781 54.840 -0.047 0.000 0.806 105 L CB 0.592 42.685 42.059 0.056 0.000 1.220 105 L HN 0.579 nan 8.230 nan 0.000 0.429 106 Y N 1.037 121.460 120.300 0.205 0.000 2.499 106 Y HA 0.729 5.280 4.550 0.001 0.000 0.347 106 Y C 0.040 176.080 175.900 0.233 0.000 0.987 106 Y CA -1.052 57.164 58.100 0.194 0.000 1.044 106 Y CB 2.176 40.733 38.460 0.161 0.000 1.245 106 Y HN 0.524 nan 8.280 nan 0.000 0.461 107 A N 2.708 125.764 122.820 0.393 0.000 2.343 107 A HA 0.735 5.056 4.320 0.001 0.000 0.308 107 A C -2.035 175.749 177.584 0.334 0.000 1.092 107 A CA -0.617 51.624 52.037 0.339 0.000 0.751 107 A CB 1.033 20.194 19.000 0.269 0.000 1.203 107 A HN 0.635 nan 8.150 nan 0.000 0.452 108 L N 3.102 124.561 121.223 0.394 0.000 2.325 108 L HA 0.737 5.078 4.340 0.001 0.000 0.281 108 L C 0.105 177.191 176.870 0.360 0.000 1.004 108 L CA 0.209 55.279 54.840 0.383 0.000 0.823 108 L CB 1.642 43.997 42.059 0.494 0.000 1.236 108 L HN 0.782 nan 8.230 nan 0.000 0.415 109 S N 3.671 119.481 115.700 0.183 0.000 2.566 109 S HA 0.689 5.160 4.470 0.001 0.000 0.298 109 S C -1.161 173.291 174.600 -0.247 0.000 1.083 109 S CA -0.646 57.528 58.200 -0.043 0.000 0.978 109 S CB 1.657 64.886 63.200 0.047 0.000 1.073 109 S HN 0.542 nan 8.310 nan 0.000 0.491 110 Y N 0.813 120.631 120.300 -0.803 0.000 2.361 110 Y HA 0.588 5.139 4.550 0.001 0.000 0.337 110 Y C -0.610 175.103 175.900 -0.312 0.000 0.965 110 Y CA -1.219 56.483 58.100 -0.664 0.000 1.091 110 Y CB 1.420 39.102 38.460 -1.296 0.000 1.182 110 Y HN 1.144 nan 8.280 nan 0.000 0.450 111 C N 7.782 126.677 119.300 -0.676 0.000 2.319 111 C HA 0.298 4.758 4.460 0.001 0.000 0.335 111 C C 1.301 175.751 174.990 -0.901 0.000 1.274 111 C CA -0.372 58.375 59.018 -0.452 0.000 1.806 111 C CB -0.213 27.553 27.740 0.044 0.000 2.329 111 C HN 1.034 nan 8.230 nan 0.000 0.524 112 N N 4.415 122.763 118.700 -0.586 0.000 2.443 112 N HA -0.163 4.577 4.740 0.001 0.000 0.184 112 N C 0.961 176.299 175.510 -0.287 0.000 1.037 112 N CA 2.204 54.997 53.050 -0.428 0.000 0.896 112 N CB -0.316 38.006 38.487 -0.275 0.000 0.959 112 N HN 0.932 nan 8.380 nan 0.000 0.442 113 I N -5.071 115.309 120.570 -0.317 0.000 4.439 113 I HA 0.320 4.490 4.170 0.001 0.000 0.331 113 I C 0.110 175.973 176.117 -0.423 0.000 1.345 113 I CA -0.373 60.702 61.300 -0.374 0.000 1.193 113 I CB 0.012 37.683 38.000 -0.549 0.000 1.221 113 I HN -0.144 nan 8.210 nan 0.000 0.429 114 H N 1.948 121.023 119.070 0.008 0.000 2.512 114 H HA 0.564 5.121 4.556 0.001 0.000 0.276 114 H C 1.177 176.595 175.328 0.150 0.000 1.126 114 H CA 0.354 56.494 56.048 0.153 0.000 1.060 114 H CB 0.581 30.461 29.762 0.196 0.000 1.646 114 H HN 0.526 nan 8.280 nan 0.000 0.571 115 G N 0.808 109.647 108.800 0.065 0.000 2.645 115 G HA2 -0.306 3.655 3.960 0.001 0.000 0.246 115 G HA3 -0.306 3.655 3.960 0.001 0.000 0.246 115 G C -0.360 174.644 174.900 0.175 0.000 1.322 115 G CA -0.459 44.708 45.100 0.110 0.000 0.898 115 G HN 0.218 nan 8.290 nan 0.000 0.573 116 L N -0.916 120.390 121.223 0.138 0.000 2.375 116 L HA 0.698 5.039 4.340 0.001 0.000 0.271 116 L C -0.218 176.596 176.870 -0.094 0.000 1.107 116 L CA -0.383 54.548 54.840 0.152 0.000 0.806 116 L CB 1.155 43.302 42.059 0.146 0.000 1.146 116 L HN 0.608 nan 8.230 nan 0.000 0.447 117 W N 0.940 122.241 121.300 0.002 0.000 3.127 117 W HA 0.488 5.149 4.660 0.001 0.000 0.330 117 W C -0.571 175.973 176.519 0.040 0.000 1.187 117 W CA -0.513 56.831 57.345 -0.001 0.000 1.198 117 W CB 1.566 31.005 29.460 -0.035 0.000 1.408 117 W HN 0.439 nan 8.180 nan 0.000 0.529 118 E N 1.613 121.965 120.200 0.253 0.000 2.416 118 E HA 0.774 5.125 4.350 0.001 0.000 0.273 118 E C -1.356 175.367 176.600 0.205 0.000 0.935 118 E CA -0.953 55.566 56.400 0.198 0.000 0.784 118 E CB 2.723 32.480 29.700 0.094 0.000 1.301 118 E HN 0.245 nan 8.360 nan 0.000 0.454 119 N N -0.300 118.531 118.700 0.219 0.000 3.116 119 N HA 0.287 5.028 4.740 0.001 0.000 0.244 119 N C -2.024 173.655 175.510 0.282 0.000 1.485 119 N CA -0.298 52.881 53.050 0.215 0.000 0.884 119 N CB 2.094 40.692 38.487 0.184 0.000 1.415 119 N HN 0.799 nan 8.380 nan 0.000 0.524 120 E N -0.848 119.496 120.200 0.240 0.000 2.445 120 E HA 0.747 5.097 4.350 0.001 0.000 0.279 120 E C -1.663 175.022 176.600 0.141 0.000 1.018 120 E CA -0.903 55.634 56.400 0.228 0.000 0.816 120 E CB 2.202 32.083 29.700 0.301 0.000 1.356 120 E HN 0.222 nan 8.360 nan 0.000 0.462 121 V N 0.394 120.362 119.914 0.090 0.000 3.098 121 V HA 0.200 4.321 4.120 0.001 0.000 0.294 121 V C -1.708 174.437 176.094 0.085 0.000 1.351 121 V CA -0.665 61.705 62.300 0.117 0.000 0.999 121 V CB 2.239 34.175 31.823 0.188 0.000 1.104 121 V HN 0.706 nan 8.190 nan 0.000 0.438 122 Q N 3.234 123.103 119.800 0.114 0.000 2.288 122 Q HA 0.343 4.683 4.340 0.001 0.000 0.258 122 Q C -0.627 175.451 176.000 0.129 0.000 0.957 122 Q CA -0.332 55.524 55.803 0.089 0.000 0.919 122 Q CB 1.564 30.352 28.738 0.084 0.000 1.185 122 Q HN 0.612 nan 8.270 nan 0.000 0.408 123 L N 4.231 125.457 121.223 0.004 0.000 2.302 123 L HA 0.191 4.532 4.340 0.001 0.000 0.285 123 L C 0.107 176.971 176.870 -0.010 0.000 1.090 123 L CA 0.332 55.047 54.840 -0.208 0.000 0.866 123 L CB 0.238 42.170 42.059 -0.212 0.000 1.244 123 L HN 0.482 nan 8.230 nan 0.000 0.435 124 E N 0.000 120.273 120.200 0.121 0.000 2.725 124 E HA 0.000 4.351 4.350 0.001 0.000 0.291 124 E CA 0.000 56.470 56.400 0.116 0.000 0.976 124 E CB 0.000 29.790 29.700 0.150 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440