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 2nwu_1_A DATA FIRST_RESID 2 DATA SEQUENCE DKVXVVAEVR PSEDVNKVLS AISNFFDFEK XNTXXXGIID ILVLEARTLK DATA SEQUENCE SLLKFHRVLR NERILDSARK YLXKGIEGNT IAFXIHKQAA AVGVLSFVXX DATA SEQUENCE XXXXXXXAIK FYIEYQNPKE IVDWLAPKTA HGVPLWDNPV PPD 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.388 176.300 0.146 0.000 2.045 2 D CA 0.000 54.091 54.000 0.152 0.000 0.868 2 D CB 0.000 40.907 40.800 0.177 0.000 0.688 3 K N -1.183 119.307 120.400 0.151 0.000 2.658 3 K HA 0.762 5.085 4.320 0.006 0.000 0.293 3 K C -1.610 175.076 176.600 0.144 0.000 1.026 3 K CA -0.863 55.509 56.287 0.141 0.000 0.871 3 K CB 1.169 33.738 32.500 0.115 0.000 1.524 3 K HN 0.025 nan 8.250 nan 0.000 0.400 7 V N 3.092 122.918 119.914 -0.147 0.000 2.487 7 V HA 0.988 5.112 4.120 0.006 0.000 0.298 7 V C 0.163 176.227 176.094 -0.050 0.000 1.028 7 V CA -0.093 62.178 62.300 -0.048 0.000 0.860 7 V CB 1.736 33.593 31.823 0.056 0.000 0.991 7 V HN 1.214 nan 8.190 nan 0.000 0.427 8 A N 3.696 126.491 122.820 -0.042 0.000 2.515 8 A HA 0.809 5.133 4.320 0.006 0.000 0.298 8 A C -0.736 176.836 177.584 -0.020 0.000 1.059 8 A CA -0.739 51.283 52.037 -0.026 0.000 0.698 8 A CB 1.423 20.412 19.000 -0.019 0.000 1.289 8 A HN 0.783 nan 8.150 nan 0.000 0.404 9 E N 0.169 120.361 120.200 -0.014 0.000 2.313 9 E HA 0.505 4.859 4.350 0.006 0.000 0.272 9 E C -1.076 175.517 176.600 -0.012 0.000 1.038 9 E CA -0.619 55.773 56.400 -0.013 0.000 0.863 9 E CB 1.900 31.593 29.700 -0.011 0.000 1.060 9 E HN 0.297 nan 8.360 nan 0.000 0.402 10 V N 4.066 123.972 119.914 -0.013 0.000 2.357 10 V HA 0.236 4.360 4.120 0.006 0.000 0.281 10 V C -0.128 175.962 176.094 -0.008 0.000 1.015 10 V CA -0.933 61.361 62.300 -0.010 0.000 0.827 10 V CB 0.768 32.584 31.823 -0.013 0.000 1.018 10 V HN 0.541 nan 8.190 nan 0.000 0.432 11 R N 4.562 125.059 120.500 -0.006 0.000 2.637 11 R HA 0.324 4.668 4.340 0.006 0.000 0.269 11 R C -1.588 174.709 176.300 -0.003 0.000 1.089 11 R CA -2.508 53.589 56.100 -0.005 0.000 1.177 11 R CB 0.101 30.399 30.300 -0.004 0.000 1.091 11 R HN 0.252 nan 8.270 nan 0.000 0.540 12 P HA -0.148 nan 4.420 nan 0.000 0.218 12 P C 0.940 178.240 177.300 -0.000 0.000 1.146 12 P CA 1.543 64.641 63.100 -0.002 0.000 0.813 12 P CB 0.202 31.901 31.700 -0.002 0.000 0.778 13 S N -2.346 113.354 115.700 0.000 0.000 2.558 13 S HA 0.053 4.526 4.470 0.006 0.000 0.217 13 S C 0.676 175.278 174.600 0.004 0.000 0.975 13 S CA -0.085 58.117 58.200 0.002 0.000 0.912 13 S CB -0.553 62.649 63.200 0.003 0.000 0.776 13 S HN 0.143 nan 8.310 nan 0.000 0.526 14 E N 1.102 121.303 120.200 0.003 0.000 2.250 14 E HA 0.404 4.757 4.350 0.006 0.000 0.269 14 E C -1.436 175.166 176.600 0.005 0.000 1.018 14 E CA -0.663 55.740 56.400 0.005 0.000 0.873 14 E CB 0.748 30.451 29.700 0.004 0.000 1.134 14 E HN 0.205 nan 8.360 nan 0.000 0.403 15 D N 1.153 121.558 120.400 0.007 0.000 2.349 15 D HA 0.039 4.683 4.640 0.006 0.000 0.232 15 D C 0.460 176.765 176.300 0.008 0.000 1.071 15 D CA -0.323 53.682 54.000 0.007 0.000 0.832 15 D CB 1.636 42.442 40.800 0.009 0.000 1.086 15 D HN 0.211 nan 8.370 nan 0.000 0.504 16 V N 4.936 124.852 119.914 0.004 0.000 2.453 16 V HA -0.248 3.875 4.120 0.006 0.000 0.252 16 V C 1.436 177.535 176.094 0.010 0.000 1.068 16 V CA 1.935 64.235 62.300 0.001 0.000 1.070 16 V CB -0.461 31.357 31.823 -0.008 0.000 0.664 16 V HN 0.600 nan 8.190 nan 0.000 0.461 17 N N 0.079 118.787 118.700 0.014 0.000 2.244 17 N HA -0.129 4.615 4.740 0.006 0.000 0.183 17 N C 1.767 177.292 175.510 0.025 0.000 1.016 17 N CA 1.507 54.570 53.050 0.022 0.000 0.866 17 N CB -0.248 38.251 38.487 0.020 0.000 0.980 17 N HN 0.593 nan 8.380 nan 0.000 0.430 18 K N 0.519 120.932 120.400 0.021 0.000 2.155 18 K HA 0.035 4.358 4.320 0.006 0.000 0.203 18 K C 1.991 178.611 176.600 0.032 0.000 1.052 18 K CA 0.537 56.838 56.287 0.024 0.000 0.948 18 K CB 0.103 32.616 32.500 0.022 0.000 0.728 18 K HN -0.040 nan 8.250 nan 0.000 0.448 19 V N 1.807 121.739 119.914 0.031 0.000 2.453 19 V HA -0.186 3.938 4.120 0.006 0.000 0.247 19 V C 2.160 178.285 176.094 0.051 0.000 1.048 19 V CA 1.388 63.711 62.300 0.038 0.000 1.049 19 V CB -0.355 31.481 31.823 0.022 0.000 0.672 19 V HN 0.242 nan 8.190 nan 0.000 0.457 20 L N -0.010 121.240 121.223 0.046 0.000 2.093 20 L HA -0.139 4.205 4.340 0.006 0.000 0.208 20 L C 2.715 179.639 176.870 0.089 0.000 1.085 20 L CA 1.755 56.640 54.840 0.076 0.000 0.755 20 L CB -0.574 41.532 42.059 0.078 0.000 0.904 20 L HN 0.410 nan 8.230 nan 0.000 0.435 21 S N -0.135 115.598 115.700 0.054 0.000 2.368 21 S HA -0.177 4.297 4.470 0.006 0.000 0.224 21 S C 2.184 176.786 174.600 0.003 0.000 1.029 21 S CA 1.154 59.369 58.200 0.025 0.000 0.988 21 S CB -0.099 63.108 63.200 0.012 0.000 0.838 21 S HN 0.408 nan 8.310 nan 0.000 0.462 22 A N 1.560 124.399 122.820 0.031 0.000 1.883 22 A HA -0.043 4.280 4.320 0.006 0.000 0.217 22 A C 2.147 179.769 177.584 0.065 0.000 1.186 22 A CA 1.763 53.828 52.037 0.047 0.000 0.624 22 A CB -0.847 18.215 19.000 0.103 0.000 0.822 22 A HN 0.655 nan 8.150 nan 0.000 0.444 23 I N -0.944 119.708 120.570 0.137 0.000 2.353 23 I HA -0.161 4.013 4.170 0.006 0.000 0.248 23 I C 2.559 178.797 176.117 0.202 0.000 1.119 23 I CA 1.155 62.609 61.300 0.257 0.000 1.417 23 I CB -0.308 37.845 38.000 0.255 0.000 1.078 23 I HN 0.206 nan 8.210 nan 0.000 0.421 24 S N 0.832 116.588 115.700 0.094 0.000 2.440 24 S HA -0.194 4.279 4.470 0.006 0.000 0.240 24 S C 1.546 176.076 174.600 -0.117 0.000 1.014 24 S CA 1.470 59.686 58.200 0.027 0.000 0.980 24 S CB -0.649 62.554 63.200 0.006 0.000 0.775 24 S HN 0.516 nan 8.310 nan 0.000 0.499 25 N N -0.401 118.072 118.700 -0.378 0.000 2.381 25 N HA -0.051 4.693 4.740 0.006 0.000 0.182 25 N C 0.479 175.510 175.510 -0.797 0.000 1.025 25 N CA 1.183 53.777 53.050 -0.761 0.000 0.888 25 N CB 0.021 37.721 38.487 -1.311 0.000 0.965 25 N HN 0.441 nan 8.380 nan 0.000 0.438 26 F N -2.141 117.956 119.950 0.245 0.000 2.856 26 F HA 0.374 4.905 4.527 0.006 0.000 0.338 26 F C -0.396 175.757 175.800 0.589 0.000 1.100 26 F CA -0.747 57.467 58.000 0.356 0.000 1.150 26 F CB 0.368 39.580 39.000 0.354 0.000 1.101 26 F HN -0.192 nan 8.300 nan 0.000 0.548 27 F N 1.255 121.447 119.950 0.403 0.000 2.596 27 F HA 0.540 5.071 4.527 0.007 0.000 0.311 27 F C -1.608 174.324 175.800 0.220 0.000 1.116 27 F CA -1.318 56.904 58.000 0.369 0.000 0.957 27 F CB 1.479 40.738 39.000 0.432 0.000 1.250 27 F HN -0.206 nan 8.300 nan 0.000 0.444 28 D N 6.879 126.952 120.400 -0.545 0.000 2.460 28 D HA 0.194 4.837 4.640 0.006 0.000 0.232 28 D C -0.351 175.379 176.300 -0.950 0.000 1.079 28 D CA 0.014 53.671 54.000 -0.571 0.000 0.864 28 D CB 0.821 41.443 40.800 -0.297 0.000 1.048 28 D HN 0.344 nan 8.370 nan 0.000 0.523 29 F N -0.071 119.384 119.950 -0.824 0.000 2.444 29 F HA 0.299 4.829 4.527 0.005 0.000 0.331 29 F C 1.066 176.731 175.800 -0.226 0.000 1.167 29 F CA -0.258 57.429 58.000 -0.522 0.000 1.262 29 F CB 0.948 39.868 39.000 -0.132 0.000 1.196 29 F HN 0.116 nan 8.300 nan 0.000 0.583 30 E N 0.600 120.893 120.200 0.155 0.000 2.447 30 E HA 0.114 4.468 4.350 0.006 0.000 0.204 30 E C -0.253 176.513 176.600 0.277 0.000 0.977 30 E CA 0.086 56.537 56.400 0.085 0.000 0.950 30 E CB 0.390 30.128 29.700 0.062 0.000 0.975 30 E HN 0.715 nan 8.360 nan 0.000 0.496 39 I N 0.224 120.790 120.570 -0.006 0.000 3.793 39 I HA 0.475 4.648 4.170 0.006 0.000 0.315 39 I C 0.561 176.674 176.117 -0.007 0.000 1.275 39 I CA -0.182 61.115 61.300 -0.006 0.000 1.214 39 I CB -0.149 37.848 38.000 -0.004 0.000 1.018 39 I HN 0.368 nan 8.210 nan 0.000 0.439 40 I N -0.580 119.985 120.570 -0.008 0.000 2.377 40 I HA 0.587 4.761 4.170 0.006 0.000 0.293 40 I C -1.228 174.882 176.117 -0.012 0.000 0.987 40 I CA -0.500 60.795 61.300 -0.009 0.000 1.185 40 I CB 1.186 39.181 38.000 -0.008 0.000 1.341 40 I HN -0.160 nan 8.210 nan 0.000 0.455 41 D N 6.580 126.972 120.400 -0.014 0.000 2.264 41 D HA 0.494 5.137 4.640 0.006 0.000 0.249 41 D C -0.293 175.994 176.300 -0.022 0.000 1.070 41 D CA 0.034 54.023 54.000 -0.019 0.000 0.912 41 D CB 1.656 42.444 40.800 -0.020 0.000 1.193 41 D HN 0.351 nan 8.370 nan 0.000 0.427 42 I N 2.321 122.874 120.570 -0.027 0.000 2.389 42 I HA 0.217 4.390 4.170 0.006 0.000 0.288 42 I C -0.638 175.453 176.117 -0.043 0.000 0.999 42 I CA -0.762 60.520 61.300 -0.031 0.000 1.129 42 I CB 1.119 39.101 38.000 -0.031 0.000 1.288 42 I HN 0.187 nan 8.210 nan 0.000 0.444 43 L N 8.268 129.462 121.223 -0.049 0.000 2.264 43 L HA 0.446 4.789 4.340 0.006 0.000 0.289 43 L C -0.381 176.441 176.870 -0.079 0.000 1.044 43 L CA -0.199 54.599 54.840 -0.071 0.000 0.807 43 L CB 1.346 43.364 42.059 -0.070 0.000 1.192 43 L HN 0.280 nan 8.230 nan 0.000 0.425 44 V N 6.673 126.532 119.914 -0.092 0.000 2.350 44 V HA 0.431 4.554 4.120 0.006 0.000 0.285 44 V C -0.390 175.644 176.094 -0.099 0.000 1.014 44 V CA -0.609 61.640 62.300 -0.084 0.000 0.831 44 V CB 1.326 33.107 31.823 -0.070 0.000 1.000 44 V HN 0.451 nan 8.190 nan 0.000 0.433 45 L N 5.524 126.705 121.223 -0.070 0.000 2.334 45 L HA 0.738 5.081 4.340 0.006 0.000 0.276 45 L C 0.099 177.076 176.870 0.178 0.000 1.014 45 L CA -0.111 54.733 54.840 0.006 0.000 0.815 45 L CB 1.769 43.889 42.059 0.102 0.000 1.268 45 L HN 0.849 nan 8.230 nan 0.000 0.428 46 E N 1.944 122.315 120.200 0.285 0.000 2.392 46 E HA 0.904 5.258 4.350 0.006 0.000 0.279 46 E C -1.667 175.175 176.600 0.402 0.000 0.964 46 E CA -1.254 55.352 56.400 0.344 0.000 0.777 46 E CB 2.194 31.988 29.700 0.156 0.000 1.249 46 E HN 0.518 nan 8.360 nan 0.000 0.449 47 A N 0.925 124.004 122.820 0.431 0.000 2.515 47 A HA 0.629 4.953 4.320 0.006 0.000 0.296 47 A C -0.067 177.646 177.584 0.214 0.000 1.094 47 A CA -0.751 51.457 52.037 0.286 0.000 0.718 47 A CB 2.076 21.250 19.000 0.289 0.000 1.307 47 A HN 0.604 nan 8.150 nan 0.000 0.408 48 R N -0.152 120.433 120.500 0.141 0.000 2.282 48 R HA 0.173 4.517 4.340 0.006 0.000 0.195 48 R C 0.551 176.913 176.300 0.103 0.000 0.909 48 R CA 1.533 57.702 56.100 0.114 0.000 1.039 48 R CB 0.129 30.478 30.300 0.082 0.000 1.015 48 R HN 0.718 nan 8.270 nan 0.000 0.513 49 T N -0.821 113.791 114.554 0.096 0.000 2.895 49 T HA 0.313 4.666 4.350 0.006 0.000 0.283 49 T C 0.922 175.673 174.700 0.084 0.000 1.014 49 T CA -0.722 61.415 62.100 0.062 0.000 1.037 49 T CB 0.931 69.818 68.868 0.031 0.000 1.006 49 T HN 0.159 nan 8.240 nan 0.000 0.468 50 L N 3.101 124.323 121.223 -0.001 0.000 2.465 50 L HA 0.099 4.442 4.340 0.006 0.000 0.224 50 L C 2.273 179.204 176.870 0.102 0.000 1.145 50 L CA 0.734 55.570 54.840 -0.007 0.000 0.834 50 L CB -0.219 41.648 42.059 -0.320 0.000 0.944 50 L HN 0.665 nan 8.230 nan 0.000 0.451 51 K N 0.020 120.454 120.400 0.057 0.000 2.362 51 K HA -0.095 4.228 4.320 0.006 0.000 0.200 51 K C 2.117 178.832 176.600 0.191 0.000 1.046 51 K CA 1.217 57.575 56.287 0.119 0.000 0.952 51 K CB -0.110 32.417 32.500 0.045 0.000 0.753 51 K HN 0.313 nan 8.250 nan 0.000 0.466 52 S N 0.319 116.140 115.700 0.201 0.000 2.547 52 S HA -0.038 4.435 4.470 0.006 0.000 0.235 52 S C 1.380 176.227 174.600 0.412 0.000 0.980 52 S CA 0.675 58.989 58.200 0.190 0.000 0.941 52 S CB -0.157 63.147 63.200 0.174 0.000 0.763 52 S HN 0.234 nan 8.310 nan 0.000 0.532 53 L N 0.383 121.903 121.223 0.495 0.000 2.769 53 L HA 0.404 4.747 4.340 0.006 0.000 0.240 53 L C 1.536 178.679 176.870 0.455 0.000 1.163 53 L CA -0.069 55.096 54.840 0.541 0.000 0.962 53 L CB -0.064 42.282 42.059 0.479 0.000 1.258 53 L HN 0.254 nan 8.230 nan 0.000 0.513 54 L N -0.102 121.361 121.223 0.400 0.000 2.127 54 L HA -0.221 4.123 4.340 0.006 0.000 0.211 54 L C 2.408 179.448 176.870 0.284 0.000 1.089 54 L CA 1.508 56.535 54.840 0.311 0.000 0.757 54 L CB -0.241 41.959 42.059 0.235 0.000 0.899 54 L HN 0.312 nan 8.230 nan 0.000 0.434 55 K N -0.841 119.733 120.400 0.290 0.000 2.097 55 K HA -0.178 4.145 4.320 0.006 0.000 0.205 55 K C 2.047 178.830 176.600 0.307 0.000 1.050 55 K CA 1.308 57.747 56.287 0.253 0.000 0.938 55 K CB -0.199 32.432 32.500 0.218 0.000 0.718 55 K HN 0.108 nan 8.250 nan 0.000 0.442 56 F N 1.663 121.761 119.950 0.246 0.000 2.102 56 F HA -0.286 4.245 4.527 0.007 0.000 0.298 56 F C 2.658 178.462 175.800 0.007 0.000 1.105 56 F CA 1.662 59.755 58.000 0.155 0.000 1.239 56 F CB -0.181 38.899 39.000 0.133 0.000 0.991 56 F HN 0.211 nan 8.300 nan 0.000 0.474 57 H N 0.239 119.390 119.070 0.136 0.000 2.352 57 H HA -0.174 4.385 4.556 0.005 0.000 0.299 57 H C 2.454 177.735 175.328 -0.079 0.000 1.097 57 H CA 1.654 57.623 56.048 -0.132 0.000 1.311 57 H CB -0.103 29.441 29.762 -0.364 0.000 1.377 57 H HN 0.085 nan 8.280 nan 0.000 0.504 58 R N 0.754 121.316 120.500 0.103 0.000 2.066 58 R HA -0.070 4.274 4.340 0.006 0.000 0.232 58 R C 2.645 178.916 176.300 -0.049 0.000 1.131 58 R CA 1.050 57.172 56.100 0.036 0.000 0.955 58 R CB -0.829 29.531 30.300 0.100 0.000 0.851 58 R HN 0.267 nan 8.270 nan 0.000 0.432 59 V N 1.611 121.500 119.914 -0.041 0.000 2.407 59 V HA -0.236 3.888 4.120 0.006 0.000 0.248 59 V C 2.500 178.488 176.094 -0.177 0.000 1.055 59 V CA 1.493 63.740 62.300 -0.089 0.000 1.049 59 V CB -0.456 31.327 31.823 -0.066 0.000 0.662 59 V HN 0.246 nan 8.190 nan 0.000 0.455 60 L N -0.708 120.370 121.223 -0.240 0.000 2.083 60 L HA -0.184 4.160 4.340 0.006 0.000 0.209 60 L C 2.753 179.510 176.870 -0.189 0.000 1.083 60 L CA 1.644 56.349 54.840 -0.225 0.000 0.752 60 L CB -0.509 41.425 42.059 -0.208 0.000 0.899 60 L HN 0.268 nan 8.230 nan 0.000 0.433 61 R N -0.501 119.875 120.500 -0.206 0.000 2.062 61 R HA -0.055 4.289 4.340 0.006 0.000 0.226 61 R C 2.158 178.390 176.300 -0.113 0.000 1.125 61 R CA 1.083 57.079 56.100 -0.173 0.000 0.966 61 R CB -0.248 29.933 30.300 -0.198 0.000 0.861 61 R HN 0.306 nan 8.270 nan 0.000 0.433 62 N N 0.864 119.508 118.700 -0.093 0.000 2.069 62 N HA -0.151 4.593 4.740 0.006 0.000 0.191 62 N C 1.303 176.775 175.510 -0.063 0.000 1.031 62 N CA 1.185 54.198 53.050 -0.062 0.000 0.852 62 N CB -0.115 38.346 38.487 -0.043 0.000 1.018 62 N HN 0.144 nan 8.380 nan 0.000 0.423 63 E N 0.691 120.844 120.200 -0.079 0.000 2.502 63 E HA 0.064 4.418 4.350 0.006 0.000 0.194 63 E C -0.307 176.247 176.600 -0.077 0.000 1.062 63 E CA -0.091 56.264 56.400 -0.075 0.000 0.867 63 E CB 0.061 29.706 29.700 -0.091 0.000 0.888 63 E HN 0.287 nan 8.360 nan 0.000 0.510 64 R N 0.636 121.085 120.500 -0.085 0.000 3.127 64 R HA -0.170 4.174 4.340 0.006 0.000 0.247 64 R C 0.676 176.928 176.300 -0.080 0.000 0.896 64 R CA 0.744 56.794 56.100 -0.084 0.000 0.624 64 R CB -2.414 27.847 30.300 -0.065 0.000 1.154 64 R HN 0.282 nan 8.270 nan 0.000 0.474 65 I N -3.443 117.074 120.570 -0.088 0.000 3.658 65 I HA 0.117 4.291 4.170 0.006 0.000 0.328 65 I C 1.336 177.410 176.117 -0.072 0.000 1.567 65 I CA -0.602 60.659 61.300 -0.064 0.000 1.078 65 I CB 0.192 38.167 38.000 -0.040 0.000 1.267 65 I HN 0.105 nan 8.210 nan 0.000 0.495 66 L N 0.682 121.839 121.223 -0.109 0.000 2.012 66 L HA -0.174 4.169 4.340 0.006 0.000 0.210 66 L C 2.055 178.845 176.870 -0.133 0.000 1.073 66 L CA 1.686 56.445 54.840 -0.135 0.000 0.748 66 L CB -0.636 41.318 42.059 -0.175 0.000 0.891 66 L HN 0.338 nan 8.230 nan 0.000 0.431 67 D N -0.651 119.675 120.400 -0.123 0.000 2.104 67 D HA -0.196 4.448 4.640 0.006 0.000 0.194 67 D C 2.386 178.606 176.300 -0.133 0.000 0.994 67 D CA 1.660 55.586 54.000 -0.124 0.000 0.830 67 D CB -0.163 40.574 40.800 -0.106 0.000 0.959 67 D HN 0.154 nan 8.370 nan 0.000 0.452 68 S N -0.262 115.378 115.700 -0.100 0.000 2.368 68 S HA -0.109 4.365 4.470 0.006 0.000 0.224 68 S C 2.018 176.512 174.600 -0.176 0.000 1.029 68 S CA 1.465 59.616 58.200 -0.081 0.000 0.988 68 S CB -0.212 63.012 63.200 0.040 0.000 0.838 68 S HN 0.238 nan 8.310 nan 0.000 0.462 69 A N 1.860 124.562 122.820 -0.198 0.000 1.902 69 A HA -0.068 4.256 4.320 0.006 0.000 0.217 69 A C 2.217 179.585 177.584 -0.360 0.000 1.181 69 A CA 1.674 53.471 52.037 -0.400 0.000 0.623 69 A CB -0.822 18.145 19.000 -0.056 0.000 0.818 69 A HN 0.634 nan 8.150 nan 0.000 0.443 70 R N 0.045 120.413 120.500 -0.220 0.000 2.083 70 R HA -0.211 4.132 4.340 0.006 0.000 0.237 70 R C 2.332 178.512 176.300 -0.200 0.000 1.137 70 R CA 2.106 58.105 56.100 -0.167 0.000 0.951 70 R CB -0.303 29.925 30.300 -0.120 0.000 0.851 70 R HN 0.586 nan 8.270 nan 0.000 0.434 71 K N -0.515 119.730 120.400 -0.258 0.000 2.001 71 K HA -0.233 4.091 4.320 0.006 0.000 0.214 71 K C 1.959 178.332 176.600 -0.378 0.000 1.050 71 K CA 2.002 58.095 56.287 -0.324 0.000 0.934 71 K CB -0.356 31.887 32.500 -0.429 0.000 0.718 71 K HN 0.212 nan 8.250 nan 0.000 0.443 72 Y N 1.156 121.213 120.300 -0.406 0.000 2.224 72 Y HA -0.065 4.488 4.550 0.005 0.000 0.289 72 Y C 1.358 177.045 175.900 -0.354 0.000 1.146 72 Y CA 0.679 58.514 58.100 -0.442 0.000 1.182 72 Y CB -0.214 37.726 38.460 -0.867 0.000 0.983 72 Y HN 0.008 nan 8.280 nan 0.000 0.524 76 G N 2.020 110.866 108.800 0.078 0.000 2.509 76 G HA2 0.117 4.081 3.960 0.006 0.000 0.218 76 G HA3 0.117 4.081 3.960 0.006 0.000 0.218 76 G C 0.618 175.599 174.900 0.135 0.000 1.124 76 G CA 0.287 45.474 45.100 0.145 0.000 0.776 76 G HN 0.218 nan 8.290 nan 0.000 0.547 77 I N 0.490 121.123 120.570 0.104 0.000 2.588 77 I HA 0.176 4.349 4.170 0.006 0.000 0.283 77 I C 1.160 177.329 176.117 0.086 0.000 1.119 77 I CA -0.163 61.198 61.300 0.102 0.000 1.419 77 I CB 1.554 39.606 38.000 0.086 0.000 1.394 77 I HN 0.099 nan 8.210 nan 0.000 0.562 78 E N 4.245 124.499 120.200 0.089 0.000 2.625 78 E HA 0.241 4.595 4.350 0.006 0.000 0.185 78 E C 1.002 177.640 176.600 0.063 0.000 1.085 78 E CA 0.774 57.219 56.400 0.074 0.000 1.137 78 E CB -0.026 29.723 29.700 0.082 0.000 1.687 78 E HN 0.626 nan 8.360 nan 0.000 0.512 79 G N -0.336 108.504 108.800 0.067 0.000 2.542 79 G HA2 0.099 4.062 3.960 0.006 0.000 0.208 79 G HA3 0.099 4.062 3.960 0.006 0.000 0.208 79 G C 0.596 175.533 174.900 0.062 0.000 1.976 79 G CA -0.010 45.122 45.100 0.054 0.000 0.722 79 G HN 0.171 nan 8.290 nan 0.000 0.798 80 N N 1.341 120.078 118.700 0.062 0.000 2.251 80 N HA 0.148 4.892 4.740 0.006 0.000 0.217 80 N C -0.040 175.535 175.510 0.110 0.000 1.124 80 N CA 0.337 53.429 53.050 0.071 0.000 0.843 80 N CB 0.950 39.460 38.487 0.039 0.000 1.024 80 N HN 0.516 nan 8.380 nan 0.000 0.501 81 T N -2.091 112.533 114.554 0.117 0.000 2.924 81 T HA 0.716 5.069 4.350 0.006 0.000 0.291 81 T C -0.259 174.537 174.700 0.159 0.000 1.045 81 T CA -0.654 61.533 62.100 0.145 0.000 1.015 81 T CB 2.034 70.986 68.868 0.140 0.000 1.103 81 T HN -0.098 nan 8.240 nan 0.000 0.496 82 I N 1.246 121.926 120.570 0.183 0.000 2.478 82 I HA 0.633 4.807 4.170 0.006 0.000 0.287 82 I C -0.400 175.828 176.117 0.186 0.000 1.042 82 I CA -1.188 60.236 61.300 0.206 0.000 1.067 82 I CB 1.879 40.029 38.000 0.251 0.000 1.233 82 I HN 0.992 nan 8.210 nan 0.000 0.431 83 A N 7.044 129.967 122.820 0.172 0.000 2.356 83 A HA 0.950 5.273 4.320 0.006 0.000 0.310 83 A C -0.998 176.667 177.584 0.135 0.000 1.075 83 A CA -0.361 51.677 52.037 0.002 0.000 0.746 83 A CB 1.022 20.035 19.000 0.022 0.000 1.221 83 A HN 0.689 nan 8.150 nan 0.000 0.443 87 H N 3.996 123.023 119.070 -0.070 0.000 2.975 87 H HA 0.156 4.715 4.556 0.006 0.000 0.303 87 H C 0.535 175.875 175.328 0.020 0.000 1.023 87 H CA 0.931 56.965 56.048 -0.023 0.000 1.473 87 H CB 1.579 31.315 29.762 -0.042 0.000 1.498 87 H HN 0.802 nan 8.280 nan 0.000 0.549 88 K N 3.370 123.752 120.400 -0.030 0.000 1.978 88 K HA -0.176 4.148 4.320 0.006 0.000 0.214 88 K C 1.987 178.697 176.600 0.183 0.000 1.049 88 K CA 1.608 57.928 56.287 0.054 0.000 0.939 88 K CB 0.144 32.612 32.500 -0.052 0.000 0.721 88 K HN 0.572 nan 8.250 nan 0.000 0.441 89 Q N -0.004 119.929 119.800 0.221 0.000 2.096 89 Q HA -0.107 4.237 4.340 0.006 0.000 0.204 89 Q C 2.179 178.330 176.000 0.251 0.000 0.982 89 Q CA 1.720 57.686 55.803 0.270 0.000 0.850 89 Q CB -0.644 28.289 28.738 0.325 0.000 0.901 89 Q HN 0.468 nan 8.270 nan 0.000 0.422 90 A N 1.243 124.254 122.820 0.318 0.000 1.877 90 A HA -0.105 4.218 4.320 0.006 0.000 0.216 90 A C 2.364 180.020 177.584 0.120 0.000 1.186 90 A CA 2.177 54.220 52.037 0.011 0.000 0.620 90 A CB -0.838 18.029 19.000 -0.223 0.000 0.822 90 A HN 0.375 nan 8.150 nan 0.000 0.443 91 A N -0.283 122.667 122.820 0.217 0.000 1.972 91 A HA 0.158 4.482 4.320 0.006 0.000 0.219 91 A C 2.445 180.143 177.584 0.189 0.000 1.169 91 A CA 2.009 54.238 52.037 0.319 0.000 0.635 91 A CB -0.924 18.328 19.000 0.420 0.000 0.810 91 A HN 1.112 nan 8.150 nan 0.000 0.446 92 A N -0.132 122.774 122.820 0.142 0.000 1.972 92 A HA 0.016 4.340 4.320 0.006 0.000 0.219 92 A C 1.876 179.491 177.584 0.051 0.000 1.169 92 A CA 1.788 53.875 52.037 0.083 0.000 0.635 92 A CB -0.887 18.159 19.000 0.077 0.000 0.810 92 A HN 1.166 nan 8.150 nan 0.000 0.446 93 V N -4.021 115.928 119.914 0.057 0.000 3.421 93 V HA 0.572 4.696 4.120 0.006 0.000 0.316 93 V C 1.163 177.273 176.094 0.027 0.000 1.347 93 V CA 0.458 62.776 62.300 0.030 0.000 1.183 93 V CB -0.909 30.926 31.823 0.021 0.000 1.092 93 V HN 1.397 nan 8.190 nan 0.000 0.433 94 G N -0.152 108.673 108.800 0.042 0.000 2.159 94 G HA2 -0.208 3.756 3.960 0.006 0.000 0.256 94 G HA3 -0.208 3.756 3.960 0.006 0.000 0.256 94 G C 0.043 175.040 174.900 0.160 0.000 0.977 94 G CA 0.086 45.211 45.100 0.040 0.000 0.652 94 G HN 0.810 nan 8.290 nan 0.000 0.531 95 V N 1.087 121.097 119.914 0.159 0.000 2.472 95 V HA 0.634 4.757 4.120 0.006 0.000 0.290 95 V C 0.626 176.742 176.094 0.036 0.000 1.037 95 V CA -0.654 61.692 62.300 0.076 0.000 0.908 95 V CB 1.898 33.705 31.823 -0.027 0.000 0.985 95 V HN 0.375 nan 8.190 nan 0.000 0.454 96 L N 4.593 125.688 121.223 -0.213 0.000 2.264 96 L HA 0.602 4.945 4.340 0.006 0.000 0.287 96 L C 0.024 176.588 176.870 -0.511 0.000 1.039 96 L CA 0.300 54.743 54.840 -0.662 0.000 0.829 96 L CB 1.181 42.584 42.059 -1.094 0.000 1.211 96 L HN 0.717 nan 8.230 nan 0.000 0.427 97 S N 4.593 120.030 115.700 -0.439 0.000 2.605 97 S HA 0.532 5.005 4.470 0.006 0.000 0.308 97 S C -0.583 173.818 174.600 -0.332 0.000 1.113 97 S CA -0.553 57.467 58.200 -0.300 0.000 1.049 97 S CB 0.539 63.629 63.200 -0.183 0.000 1.001 97 S HN 0.402 nan 8.310 nan 0.000 0.480 98 F N 3.355 123.118 119.950 -0.311 0.000 2.459 98 F HA 0.367 4.897 4.527 0.006 0.000 0.346 98 F C 0.902 176.466 175.800 -0.394 0.000 1.128 98 F CA 0.009 57.730 58.000 -0.464 0.000 1.268 98 F CB 0.785 39.171 39.000 -1.023 0.000 1.161 98 F HN 0.279 nan 8.300 nan 0.000 0.583 110 I N 2.419 123.002 120.570 0.023 0.000 2.297 110 I HA 0.258 4.431 4.170 0.006 0.000 0.291 110 I C -0.500 175.634 176.117 0.027 0.000 1.033 110 I CA -0.274 61.051 61.300 0.040 0.000 1.253 110 I CB 1.326 39.411 38.000 0.140 0.000 1.396 110 I HN 0.118 nan 8.210 nan 0.000 0.476 111 K N 6.542 126.885 120.400 -0.095 0.000 2.183 111 K HA 0.521 4.844 4.320 0.006 0.000 0.274 111 K C -1.029 175.263 176.600 -0.512 0.000 1.009 111 K CA -0.327 55.808 56.287 -0.254 0.000 0.888 111 K CB 1.408 33.779 32.500 -0.215 0.000 1.078 111 K HN 0.282 nan 8.250 nan 0.000 0.459 112 F N 2.253 121.667 119.950 -0.893 0.000 2.443 112 F HA 0.355 4.885 4.527 0.004 0.000 0.335 112 F C -0.510 174.658 175.800 -1.053 0.000 1.104 112 F CA -0.617 56.791 58.000 -0.986 0.000 1.013 112 F CB 1.012 39.070 39.000 -1.571 0.000 1.136 112 F HN 0.380 nan 8.300 nan 0.000 0.470 113 Y N 4.116 124.260 120.300 -0.260 0.000 2.329 113 Y HA 0.576 5.128 4.550 0.003 0.000 0.328 113 Y C -0.539 175.325 175.900 -0.061 0.000 0.992 113 Y CA -0.925 57.099 58.100 -0.127 0.000 1.151 113 Y CB 1.489 39.885 38.460 -0.107 0.000 1.150 113 Y HN 0.307 nan 8.280 nan 0.000 0.450 114 I N 3.285 123.945 120.570 0.151 0.000 2.418 114 I HA 0.349 4.523 4.170 0.006 0.000 0.287 114 I C -0.545 175.681 176.117 0.182 0.000 1.008 114 I CA -0.702 60.693 61.300 0.159 0.000 1.104 114 I CB 1.856 39.963 38.000 0.177 0.000 1.264 114 I HN 0.541 nan 8.210 nan 0.000 0.438 115 E N 5.651 125.957 120.200 0.177 0.000 2.151 115 E HA 0.486 4.839 4.350 0.006 0.000 0.275 115 E C -1.760 175.002 176.600 0.269 0.000 0.936 115 E CA -0.657 55.850 56.400 0.178 0.000 0.777 115 E CB 2.269 32.043 29.700 0.123 0.000 1.108 115 E HN 0.401 nan 8.360 nan 0.000 0.401 116 Y N 1.864 122.204 120.300 0.067 0.000 2.521 116 Y HA -0.057 4.497 4.550 0.007 0.000 0.326 116 Y C 0.404 176.332 175.900 0.046 0.000 1.176 116 Y CA -0.621 57.512 58.100 0.055 0.000 1.079 116 Y CB 1.167 39.667 38.460 0.066 0.000 1.341 116 Y HN 0.380 nan 8.280 nan 0.000 0.456 117 Q N 1.931 121.484 119.800 -0.412 0.000 2.226 117 Q HA -0.064 4.280 4.340 0.006 0.000 0.204 117 Q C -0.744 175.156 176.000 -0.166 0.000 0.975 117 Q CA 1.562 57.206 55.803 -0.265 0.000 0.866 117 Q CB -0.230 28.330 28.738 -0.298 0.000 0.915 117 Q HN 0.742 nan 8.270 nan 0.000 0.440 118 N N 2.560 121.156 118.700 -0.174 0.000 2.841 118 N HA 0.162 4.905 4.740 0.006 0.000 0.257 118 N C -2.222 173.453 175.510 0.276 0.000 1.396 118 N CA -1.257 51.825 53.050 0.054 0.000 0.823 118 N CB 1.559 40.071 38.487 0.041 0.000 1.162 118 N HN -0.025 nan 8.380 nan 0.000 0.503 119 P HA -0.244 nan 4.420 nan 0.000 0.216 119 P C 0.757 178.175 177.300 0.197 0.000 1.153 119 P CA 1.346 64.590 63.100 0.240 0.000 0.858 119 P CB 0.384 32.188 31.700 0.172 0.000 0.789 120 K N 0.098 120.588 120.400 0.151 0.000 2.211 120 K HA -0.160 4.164 4.320 0.006 0.000 0.204 120 K C 2.157 178.856 176.600 0.165 0.000 1.047 120 K CA 1.315 57.682 56.287 0.134 0.000 0.935 120 K CB -0.272 32.284 32.500 0.093 0.000 0.728 120 K HN 0.339 nan 8.250 nan 0.000 0.452 121 E N 0.633 120.944 120.200 0.184 0.000 2.110 121 E HA -0.168 4.186 4.350 0.006 0.000 0.193 121 E C 1.986 178.732 176.600 0.245 0.000 0.988 121 E CA 0.786 57.303 56.400 0.195 0.000 0.804 121 E CB -0.040 29.785 29.700 0.208 0.000 0.745 121 E HN 0.197 nan 8.360 nan 0.000 0.458 122 I N 0.921 121.625 120.570 0.223 0.000 2.127 122 I HA -0.228 3.945 4.170 0.006 0.000 0.241 122 I C 2.499 178.804 176.117 0.314 0.000 1.075 122 I CA 1.095 62.562 61.300 0.279 0.000 1.334 122 I CB -1.365 36.750 38.000 0.192 0.000 1.040 122 I HN 0.001 nan 8.210 nan 0.000 0.405 123 V N 1.270 121.311 119.914 0.212 0.000 2.332 123 V HA -0.270 3.853 4.120 0.006 0.000 0.248 123 V C 2.086 178.315 176.094 0.226 0.000 1.055 123 V CA 2.025 64.419 62.300 0.156 0.000 1.038 123 V CB -0.773 31.118 31.823 0.114 0.000 0.651 123 V HN 0.334 nan 8.190 nan 0.000 0.450 124 D N -1.620 118.976 120.400 0.327 0.000 2.269 124 D HA -0.147 4.496 4.640 0.006 0.000 0.208 124 D C 1.661 178.324 176.300 0.607 0.000 0.963 124 D CA 0.835 55.157 54.000 0.536 0.000 0.864 124 D CB -0.132 40.941 40.800 0.454 0.000 0.936 124 D HN 0.711 nan 8.370 nan 0.000 0.505 125 W N 1.182 122.646 121.300 0.274 0.000 2.488 125 W HA 0.054 4.716 4.660 0.004 0.000 0.304 125 W C 1.770 178.471 176.519 0.304 0.000 1.175 125 W CA 0.682 58.186 57.345 0.265 0.000 1.365 125 W CB -0.609 28.944 29.460 0.154 0.000 1.131 125 W HN -0.147 nan 8.180 nan 0.000 0.520 126 L N 0.843 122.042 121.223 -0.040 0.000 2.072 126 L HA 0.090 4.433 4.340 0.006 0.000 0.205 126 L C 1.447 178.211 176.870 -0.177 0.000 1.079 126 L CA 1.243 55.920 54.840 -0.271 0.000 0.752 126 L CB -0.867 41.084 42.059 -0.179 0.000 0.906 126 L HN 0.061 nan 8.230 nan 0.000 0.436 127 A N -0.326 122.451 122.820 -0.071 0.000 3.105 127 A HA 0.490 4.814 4.320 0.006 0.000 0.336 127 A C -2.484 175.020 177.584 -0.135 0.000 1.042 127 A CA -1.253 50.716 52.037 -0.115 0.000 0.851 127 A CB -0.183 18.756 19.000 -0.101 0.000 1.068 127 A HN -0.078 nan 8.150 nan 0.000 0.477 128 P HA 0.062 nan 4.420 nan 0.000 0.267 128 P C 0.048 176.934 177.300 -0.690 0.000 1.200 128 P CA 0.080 62.750 63.100 -0.718 0.000 0.772 128 P CB 0.559 31.684 31.700 -0.959 0.000 0.855 129 K N 2.173 122.004 120.400 -0.948 0.000 2.382 129 K HA 0.263 4.587 4.320 0.006 0.000 0.275 129 K C -0.306 176.019 176.600 -0.459 0.000 1.009 129 K CA 0.205 56.207 56.287 -0.475 0.000 0.970 129 K CB -0.201 32.164 32.500 -0.224 0.000 0.934 129 K HN 0.568 nan 8.250 nan 0.000 0.479 130 T N 0.274 114.677 114.554 -0.251 0.000 2.912 130 T HA 0.791 5.144 4.350 0.006 0.000 0.288 130 T C -0.876 173.765 174.700 -0.098 0.000 1.030 130 T CA -0.824 61.163 62.100 -0.187 0.000 1.020 130 T CB 1.690 70.465 68.868 -0.155 0.000 1.056 130 T HN 0.618 nan 8.240 nan 0.000 0.480 131 A N 2.373 125.161 122.820 -0.053 0.000 2.357 131 A HA 0.661 4.984 4.320 0.006 0.000 0.295 131 A C 0.250 177.884 177.584 0.082 0.000 1.121 131 A CA -0.584 51.458 52.037 0.007 0.000 0.742 131 A CB 0.037 19.050 19.000 0.023 0.000 1.181 131 A HN 1.320 nan 8.150 nan 0.000 0.454 132 H N 1.807 120.849 119.070 -0.047 0.000 2.839 132 H HA -0.224 4.335 4.556 0.006 0.000 0.298 132 H C 1.241 176.539 175.328 -0.050 0.000 1.224 132 H CA 1.778 57.801 56.048 -0.041 0.000 1.144 132 H CB -0.976 28.768 29.762 -0.031 0.000 1.372 132 H HN 2.460 nan 8.280 nan 0.000 0.408 133 G N -1.220 107.588 108.800 0.015 0.000 2.155 133 G HA2 -0.253 3.711 3.960 0.006 0.000 0.257 133 G HA3 -0.253 3.711 3.960 0.006 0.000 0.257 133 G C 0.277 175.169 174.900 -0.014 0.000 0.983 133 G CA 0.618 45.713 45.100 -0.008 0.000 0.676 133 G HN 0.853 nan 8.290 nan 0.000 0.528 134 V N 0.796 120.702 119.914 -0.013 0.000 2.604 134 V HA 0.707 4.830 4.120 0.006 0.000 0.305 134 V C -2.182 173.852 176.094 -0.100 0.000 1.043 134 V CA -2.247 60.026 62.300 -0.046 0.000 0.888 134 V CB 2.218 34.027 31.823 -0.023 0.000 0.995 134 V HN 0.031 nan 8.190 nan 0.000 0.429 135 P HA 0.133 nan 4.420 nan 0.000 0.264 135 P C 0.674 177.851 177.300 -0.205 0.000 1.193 135 P CA 0.328 63.281 63.100 -0.244 0.000 0.763 135 P CB 0.433 32.001 31.700 -0.221 0.000 0.810 136 L N 1.475 122.507 121.223 -0.318 0.000 2.478 136 L HA 0.094 4.437 4.340 0.006 0.000 0.223 136 L C 0.380 177.337 176.870 0.145 0.000 1.140 136 L CA 0.583 55.371 54.840 -0.085 0.000 0.842 136 L CB -0.386 41.657 42.059 -0.026 0.000 0.953 136 L HN 0.579 nan 8.230 nan 0.000 0.452 137 W N -3.007 118.313 121.300 0.034 0.000 3.066 137 W HA 0.494 5.157 4.660 0.005 0.000 0.330 137 W C -1.560 175.001 176.519 0.069 0.000 1.253 137 W CA -1.299 56.076 57.345 0.050 0.000 1.187 137 W CB 0.519 30.012 29.460 0.055 0.000 1.434 137 W HN -0.295 nan 8.180 nan 0.000 0.572 138 D N 1.843 122.483 120.400 0.401 0.000 2.468 138 D HA 0.231 4.875 4.640 0.006 0.000 0.272 138 D C -0.898 175.623 176.300 0.367 0.000 1.221 138 D CA -0.255 53.935 54.000 0.317 0.000 0.860 138 D CB -0.122 40.796 40.800 0.197 0.000 1.190 138 D HN 0.394 nan 8.370 nan 0.000 0.509 139 N N 2.376 121.368 118.700 0.487 0.000 2.444 139 N HA 0.314 5.057 4.740 0.006 0.000 0.255 139 N C -2.084 173.646 175.510 0.367 0.000 1.255 139 N CA -0.779 52.487 53.050 0.359 0.000 0.933 139 N CB 0.429 39.116 38.487 0.333 0.000 1.143 139 N HN 0.318 nan 8.380 nan 0.000 0.453 140 P HA 0.066 nan 4.420 nan 0.000 0.276 140 P C -0.247 176.927 177.300 -0.209 0.000 1.261 140 P CA -0.557 62.586 63.100 0.072 0.000 0.800 140 P CB 0.591 32.298 31.700 0.011 0.000 1.066 141 V N -1.455 118.186 119.914 -0.456 0.000 2.599 141 V HA 0.158 4.281 4.120 0.006 0.000 0.300 141 V C -2.398 173.235 176.094 -0.769 0.000 1.034 141 V CA -1.252 60.313 62.300 -1.225 0.000 1.115 141 V CB -1.128 30.198 31.823 -0.827 0.000 0.934 141 V HN 0.401 nan 8.190 nan 0.000 0.485 142 P HA 0.191 nan 4.420 nan 0.000 0.267 142 P C -2.491 174.649 177.300 -0.267 0.000 1.200 142 P CA -0.746 62.123 63.100 -0.385 0.000 0.772 142 P CB -0.258 31.191 31.700 -0.420 0.000 0.855 143 P HA -0.076 nan 4.420 nan 0.000 0.265 143 P C -1.686 175.660 177.300 0.075 0.000 1.193 143 P CA 0.980 64.081 63.100 0.000 0.000 0.765 143 P CB 0.848 32.571 31.700 0.038 0.000 0.823 144 D N 0.000 120.414 120.400 0.024 0.000 6.856 144 D HA 0.000 4.643 4.640 0.006 0.000 0.175 144 D CA 0.000 54.032 54.000 0.053 0.000 0.868 144 D CB 0.000 40.896 40.800 0.160 0.000 0.688 144 D HN 0.000 nan 8.370 nan 0.000 0.683