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 1fiv_1_A DATA FIRST_RESID 4 DATA SEQUENCE VGTTTTLEKR PEILIFVNGY PIKFLLDTGA DITILNRRDF QVKNSIENGR DATA SEQUENCE QNMIGVGGGK RGTNYINVHL EIRDENYKTQ CIFGNVCVLE DNSLIQPLLG DATA SEQUENCE RDNMIKFNIR LVM 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.091 176.094 -0.005 0.000 1.182 4 V CA 0.000 62.304 62.300 0.006 0.000 1.235 4 V CB 0.000 31.824 31.823 0.002 0.000 1.184 5 G N 1.090 109.888 108.800 -0.004 0.000 2.657 5 G HA2 -0.128 3.827 3.960 -0.008 0.000 0.224 5 G HA3 -0.128 3.827 3.960 -0.008 0.000 0.224 5 G C 0.715 175.587 174.900 -0.045 0.000 1.086 5 G CA 1.909 46.998 45.100 -0.018 0.000 0.730 5 G HN 0.754 nan 8.290 nan 0.000 0.602 6 T N -0.478 114.049 114.554 -0.046 0.000 3.109 6 T HA 0.465 4.810 4.350 -0.008 0.000 0.311 6 T C -0.932 173.736 174.700 -0.054 0.000 1.011 6 T CA -0.433 61.603 62.100 -0.106 0.000 1.026 6 T CB 2.075 70.805 68.868 -0.231 0.000 1.047 6 T HN -0.082 nan 8.240 nan 0.000 0.448 7 T N 3.214 117.730 114.554 -0.063 0.000 2.770 7 T HA 0.530 4.875 4.350 -0.008 0.000 0.283 7 T C -0.186 174.491 174.700 -0.038 0.000 0.988 7 T CA -0.358 61.725 62.100 -0.029 0.000 0.957 7 T CB 0.967 69.820 68.868 -0.025 0.000 0.930 7 T HN 0.485 nan 8.240 nan 0.000 0.443 8 T N 3.658 118.213 114.554 0.001 0.000 2.772 8 T HA 0.456 4.801 4.350 -0.008 0.000 0.288 8 T C 0.658 175.369 174.700 0.019 0.000 0.994 8 T CA -0.775 61.332 62.100 0.011 0.000 0.951 8 T CB 0.813 69.728 68.868 0.080 0.000 0.933 8 T HN 0.736 nan 8.240 nan 0.000 0.447 9 T N 1.350 115.908 114.554 0.007 0.000 2.882 9 T HA 0.439 4.784 4.350 -0.008 0.000 0.287 9 T C 0.882 175.593 174.700 0.018 0.000 1.014 9 T CA -0.843 61.263 62.100 0.010 0.000 1.049 9 T CB 0.527 69.396 68.868 0.002 0.000 1.001 9 T HN 0.451 nan 8.240 nan 0.000 0.525 10 L N 1.446 122.679 121.223 0.017 0.000 2.848 10 L HA 0.195 4.530 4.340 -0.008 0.000 0.240 10 L C 2.158 179.037 176.870 0.016 0.000 1.232 10 L CA -0.316 54.536 54.840 0.020 0.000 1.031 10 L CB -0.362 41.709 42.059 0.019 0.000 1.338 10 L HN 0.786 nan 8.230 nan 0.000 0.509 11 E N 1.850 122.058 120.200 0.012 0.000 2.347 11 E HA -0.116 4.229 4.350 -0.008 0.000 0.196 11 E C 0.231 176.839 176.600 0.012 0.000 1.008 11 E CA 0.494 56.901 56.400 0.010 0.000 0.852 11 E CB -0.026 29.678 29.700 0.006 0.000 0.783 11 E HN 0.588 nan 8.360 nan 0.000 0.505 12 K N -0.058 120.352 120.400 0.016 0.000 2.433 12 K HA 0.554 4.869 4.320 -0.008 0.000 0.252 12 K C -0.444 176.171 176.600 0.025 0.000 1.015 12 K CA -1.078 55.220 56.287 0.018 0.000 0.860 12 K CB 1.527 34.037 32.500 0.018 0.000 1.359 12 K HN -0.292 nan 8.250 nan 0.000 0.452 13 R N 1.492 122.007 120.500 0.026 0.000 2.538 13 R HA 0.072 4.407 4.340 -0.008 0.000 0.282 13 R C -1.985 174.340 176.300 0.042 0.000 1.009 13 R CA -1.145 54.973 56.100 0.031 0.000 1.063 13 R CB -0.166 30.152 30.300 0.029 0.000 0.945 13 R HN 0.486 nan 8.270 nan 0.000 0.414 14 P HA 0.120 nan 4.420 nan 0.000 0.280 14 P C -1.033 176.306 177.300 0.066 0.000 1.386 14 P CA -0.053 63.087 63.100 0.067 0.000 0.899 14 P CB 0.736 32.476 31.700 0.067 0.000 1.098 15 E N 2.762 123.008 120.200 0.076 0.000 2.222 15 E HA 0.649 4.994 4.350 -0.008 0.000 0.272 15 E C -0.484 176.158 176.600 0.070 0.000 0.982 15 E CA -1.025 55.417 56.400 0.071 0.000 0.842 15 E CB 2.157 31.894 29.700 0.061 0.000 1.144 15 E HN 0.414 nan 8.360 nan 0.000 0.397 16 I N 2.044 122.640 120.570 0.043 0.000 2.722 16 I HA 0.203 4.368 4.170 -0.008 0.000 0.295 16 I C -1.712 174.431 176.117 0.044 0.000 1.161 16 I CA -0.953 60.330 61.300 -0.030 0.000 1.032 16 I CB 1.487 39.306 38.000 -0.302 0.000 1.244 16 I HN 0.326 nan 8.210 nan 0.000 0.421 17 L N 8.378 129.614 121.223 0.021 0.000 2.265 17 L HA 0.562 4.897 4.340 -0.008 0.000 0.288 17 L C -0.963 175.913 176.870 0.010 0.000 1.058 17 L CA -0.036 54.834 54.840 0.050 0.000 0.809 17 L CB 0.728 42.814 42.059 0.044 0.000 1.179 17 L HN 0.543 nan 8.230 nan 0.000 0.429 18 I N 4.845 125.506 120.570 0.152 0.000 2.582 18 I HA 0.279 4.444 4.170 -0.008 0.000 0.292 18 I C -0.792 175.522 176.117 0.328 0.000 1.066 18 I CA -0.690 60.686 61.300 0.125 0.000 1.053 18 I CB 2.429 40.551 38.000 0.203 0.000 1.241 18 I HN 0.274 nan 8.210 nan 0.000 0.421 19 F N 5.450 125.433 119.950 0.055 0.000 2.444 19 F HA 0.225 4.747 4.527 -0.008 0.000 0.360 19 F C 0.367 176.223 175.800 0.094 0.000 1.106 19 F CA -0.750 57.284 58.000 0.057 0.000 1.170 19 F CB 0.754 39.756 39.000 0.004 0.000 1.113 19 F HN -0.041 nan 8.300 nan 0.000 0.521 20 V N 5.520 125.643 119.914 0.348 0.000 2.304 20 V HA 0.200 4.315 4.120 -0.008 0.000 0.269 20 V C 0.149 176.406 176.094 0.272 0.000 1.036 20 V CA -0.782 61.705 62.300 0.312 0.000 0.840 20 V CB 0.175 32.223 31.823 0.376 0.000 1.036 20 V HN 0.767 nan 8.190 nan 0.000 0.466 21 N N 4.425 123.270 118.700 0.241 0.000 2.740 21 N HA -0.201 4.534 4.740 -0.008 0.000 0.248 21 N C 1.149 176.796 175.510 0.228 0.000 1.062 21 N CA 1.485 54.667 53.050 0.221 0.000 0.704 21 N CB -1.104 37.437 38.487 0.090 0.000 0.968 21 N HN 1.350 nan 8.380 nan 0.000 0.547 22 G N -2.323 106.579 108.800 0.169 0.000 2.175 22 G HA2 -0.339 3.616 3.960 -0.008 0.000 0.244 22 G HA3 -0.339 3.616 3.960 -0.008 0.000 0.244 22 G C -0.327 174.276 174.900 -0.496 0.000 0.982 22 G CA 0.436 45.473 45.100 -0.105 0.000 0.641 22 G HN 0.441 nan 8.290 nan 0.000 0.527 23 Y N 1.239 121.453 120.300 -0.143 0.000 2.393 23 Y HA 0.561 5.106 4.550 -0.008 0.000 0.341 23 Y C -2.070 173.765 175.900 -0.108 0.000 0.988 23 Y CA -2.442 55.548 58.100 -0.183 0.000 1.078 23 Y CB 2.363 40.764 38.460 -0.099 0.000 1.203 23 Y HN -0.046 nan 8.280 nan 0.000 0.453 24 P HA 0.282 nan 4.420 nan 0.000 0.282 24 P C -0.702 176.674 177.300 0.126 0.000 1.262 24 P CA 0.337 63.533 63.100 0.160 0.000 0.773 24 P CB 1.092 32.863 31.700 0.119 0.000 0.879 25 I N 2.865 123.510 120.570 0.124 0.000 2.533 25 I HA 0.326 4.491 4.170 -0.008 0.000 0.290 25 I C 0.383 176.421 176.117 -0.132 0.000 1.056 25 I CA -1.002 60.238 61.300 -0.100 0.000 1.057 25 I CB 2.757 40.582 38.000 -0.291 0.000 1.240 25 I HN 0.144 nan 8.210 nan 0.000 0.423 26 K N 5.775 126.077 120.400 -0.164 0.000 2.264 26 K HA 0.483 4.798 4.320 -0.008 0.000 0.277 26 K C -1.248 175.264 176.600 -0.146 0.000 1.067 26 K CA -0.228 56.017 56.287 -0.069 0.000 0.900 26 K CB 0.590 33.079 32.500 -0.019 0.000 1.124 26 K HN 0.256 nan 8.250 nan 0.000 0.469 27 F N 3.147 123.095 119.950 -0.004 0.000 2.403 27 F HA 0.352 4.873 4.527 -0.010 0.000 0.326 27 F C -0.006 175.784 175.800 -0.017 0.000 1.081 27 F CA -0.959 57.036 58.000 -0.008 0.000 1.041 27 F CB 0.911 39.899 39.000 -0.020 0.000 1.234 27 F HN 0.298 nan 8.300 nan 0.000 0.503 28 L N 3.286 124.639 121.223 0.216 0.000 2.264 28 L HA 0.418 4.753 4.340 -0.008 0.000 0.289 28 L C -0.924 176.008 176.870 0.103 0.000 1.044 28 L CA -0.170 54.741 54.840 0.119 0.000 0.807 28 L CB 0.406 42.515 42.059 0.084 0.000 1.192 28 L HN 0.391 nan 8.230 nan 0.000 0.425 29 L N 5.185 126.438 121.223 0.050 0.000 2.385 29 L HA 0.245 4.580 4.340 -0.008 0.000 0.281 29 L C -0.344 176.540 176.870 0.022 0.000 1.106 29 L CA 0.040 54.885 54.840 0.009 0.000 0.856 29 L CB 0.222 42.272 42.059 -0.016 0.000 1.186 29 L HN 0.604 nan 8.230 nan 0.000 0.453 30 D N 1.833 122.245 120.400 0.020 0.000 2.438 30 D HA 0.084 4.719 4.640 -0.008 0.000 0.257 30 D C 1.273 177.581 176.300 0.013 0.000 1.148 30 D CA -0.413 53.601 54.000 0.022 0.000 0.902 30 D CB 1.198 42.018 40.800 0.034 0.000 1.062 30 D HN 0.562 nan 8.370 nan 0.000 0.518 31 T N -0.393 114.168 114.554 0.012 0.000 3.025 31 T HA -0.028 4.317 4.350 -0.008 0.000 0.270 31 T C 1.619 176.324 174.700 0.008 0.000 1.126 31 T CA 0.735 62.840 62.100 0.009 0.000 1.105 31 T CB 0.012 68.886 68.868 0.011 0.000 0.884 31 T HN 0.296 nan 8.240 nan 0.000 0.522 32 G N 0.293 109.100 108.800 0.010 0.000 3.042 32 G HA2 0.536 4.491 3.960 -0.008 0.000 0.212 32 G HA3 0.536 4.491 3.960 -0.008 0.000 0.212 32 G C 0.356 175.262 174.900 0.009 0.000 1.166 32 G CA -0.003 45.102 45.100 0.010 0.000 0.767 32 G HN 0.807 nan 8.290 nan 0.000 0.546 33 A N 0.302 123.127 122.820 0.009 0.000 2.288 33 A HA 0.547 4.862 4.320 -0.008 0.000 0.320 33 A C 0.563 178.148 177.584 0.001 0.000 1.217 33 A CA -0.501 51.541 52.037 0.009 0.000 0.840 33 A CB 0.971 19.980 19.000 0.016 0.000 1.179 33 A HN 0.024 nan 8.150 nan 0.000 0.504 34 D N 1.089 121.488 120.400 -0.001 0.000 2.224 34 D HA -0.002 4.633 4.640 -0.008 0.000 0.205 34 D C 0.803 177.095 176.300 -0.013 0.000 0.965 34 D CA 1.668 55.664 54.000 -0.007 0.000 0.852 34 D CB -0.001 40.795 40.800 -0.007 0.000 0.947 34 D HN 0.746 nan 8.370 nan 0.000 0.494 35 I N -2.977 117.587 120.570 -0.009 0.000 2.892 35 I HA 0.373 4.538 4.170 -0.008 0.000 0.306 35 I C -0.408 175.704 176.117 -0.008 0.000 1.078 35 I CA -0.926 60.365 61.300 -0.014 0.000 1.032 35 I CB 2.187 40.181 38.000 -0.011 0.000 1.229 35 I HN -0.449 nan 8.210 nan 0.000 0.435 36 T N 5.848 120.389 114.554 -0.022 0.000 2.779 36 T HA 0.547 4.892 4.350 -0.008 0.000 0.296 36 T C 0.003 174.725 174.700 0.037 0.000 0.938 36 T CA -0.090 62.004 62.100 -0.011 0.000 1.119 36 T CB -0.038 68.781 68.868 -0.083 0.000 0.891 36 T HN 0.527 nan 8.240 nan 0.000 0.526 37 I N 2.404 123.032 120.570 0.097 0.000 2.689 37 I HA 0.856 5.021 4.170 -0.008 0.000 0.299 37 I C -0.865 175.324 176.117 0.120 0.000 1.059 37 I CA -1.545 59.802 61.300 0.078 0.000 1.055 37 I CB 2.076 40.105 38.000 0.047 0.000 1.243 37 I HN 0.572 nan 8.210 nan 0.000 0.425 38 L N 1.395 122.649 121.223 0.052 0.000 2.540 38 L HA 0.659 4.994 4.340 -0.008 0.000 0.256 38 L C -1.246 175.624 176.870 0.001 0.000 1.001 38 L CA -0.905 53.952 54.840 0.027 0.000 0.843 38 L CB 2.071 44.146 42.059 0.026 0.000 1.436 38 L HN 0.514 nan 8.230 nan 0.000 0.410 39 N N 1.107 119.806 118.700 -0.002 0.000 2.508 39 N HA 0.115 4.850 4.740 -0.008 0.000 0.264 39 N C 0.669 176.196 175.510 0.028 0.000 1.216 39 N CA -0.353 52.702 53.050 0.007 0.000 0.943 39 N CB 1.539 40.025 38.487 -0.002 0.000 1.113 39 N HN 0.674 nan 8.380 nan 0.000 0.447 40 R N 2.601 123.124 120.500 0.039 0.000 2.117 40 R HA -0.174 4.161 4.340 -0.008 0.000 0.243 40 R C 1.908 178.241 176.300 0.056 0.000 1.143 40 R CA 1.730 57.874 56.100 0.072 0.000 0.968 40 R CB -0.303 30.034 30.300 0.062 0.000 0.863 40 R HN 0.712 nan 8.270 nan 0.000 0.444 41 R N -0.593 119.918 120.500 0.018 0.000 2.249 41 R HA -0.095 4.240 4.340 -0.008 0.000 0.230 41 R C 0.335 176.616 176.300 -0.031 0.000 1.121 41 R CA 1.838 57.931 56.100 -0.012 0.000 0.997 41 R CB -0.250 30.041 30.300 -0.016 0.000 0.867 41 R HN 0.209 nan 8.270 nan 0.000 0.465 42 D N -0.491 119.907 120.400 -0.003 0.000 2.379 42 D HA 0.045 4.680 4.640 -0.008 0.000 0.208 42 D C -0.621 175.689 176.300 0.017 0.000 1.065 42 D CA 0.133 54.122 54.000 -0.018 0.000 0.848 42 D CB 0.121 40.914 40.800 -0.012 0.000 0.949 42 D HN 0.083 nan 8.370 nan 0.000 0.509 43 F N 2.516 122.381 119.950 -0.143 0.000 2.405 43 F HA 0.276 4.798 4.527 -0.009 0.000 0.355 43 F C -0.010 175.651 175.800 -0.231 0.000 1.121 43 F CA -0.668 57.232 58.000 -0.167 0.000 1.112 43 F CB 0.846 39.744 39.000 -0.171 0.000 1.126 43 F HN -0.354 nan 8.300 nan 0.000 0.481 44 Q N 5.861 125.133 119.800 -0.880 0.000 2.368 44 Q HA 0.239 4.574 4.340 -0.008 0.000 0.256 44 Q C 1.022 176.309 176.000 -1.188 0.000 0.980 44 Q CA -0.225 55.089 55.803 -0.816 0.000 0.887 44 Q CB 1.816 30.177 28.738 -0.628 0.000 1.221 44 Q HN 0.681 nan 8.270 nan 0.000 0.458 45 V N 2.923 122.271 119.914 -0.944 0.000 2.332 45 V HA -0.306 3.809 4.120 -0.008 0.000 0.248 45 V C 1.428 177.302 176.094 -0.366 0.000 1.055 45 V CA 1.913 63.762 62.300 -0.753 0.000 1.038 45 V CB -0.559 31.097 31.823 -0.279 0.000 0.651 45 V HN 0.911 nan 8.190 nan 0.000 0.450 46 K N -0.861 119.404 120.400 -0.226 0.000 1.824 46 K HA -0.319 3.996 4.320 -0.008 0.000 0.120 46 K C 0.846 177.447 176.600 0.001 0.000 1.268 46 K CA 1.964 58.205 56.287 -0.077 0.000 0.420 46 K CB -1.080 31.389 32.500 -0.051 0.000 0.586 46 K HN 0.389 nan 8.250 nan 0.000 0.907 47 N N 0.550 119.283 118.700 0.054 0.000 2.268 47 N HA 0.090 4.824 4.740 -0.008 0.000 0.204 47 N C -0.735 174.866 175.510 0.152 0.000 1.124 47 N CA 0.282 53.387 53.050 0.092 0.000 0.838 47 N CB 0.427 38.968 38.487 0.089 0.000 0.994 47 N HN 0.201 nan 8.380 nan 0.000 0.489 48 S N 1.201 117.021 115.700 0.200 0.000 2.603 48 S HA 0.374 4.839 4.470 -0.008 0.000 0.268 48 S C 0.483 175.311 174.600 0.380 0.000 1.317 48 S CA -0.307 58.091 58.200 0.330 0.000 1.012 48 S CB 1.011 64.484 63.200 0.454 0.000 0.926 48 S HN 0.105 nan 8.310 nan 0.000 0.539 49 I N 0.404 121.198 120.570 0.374 0.000 2.465 49 I HA 0.440 4.605 4.170 -0.008 0.000 0.291 49 I C 0.180 176.308 176.117 0.017 0.000 1.014 49 I CA -0.794 60.641 61.300 0.225 0.000 1.093 49 I CB 1.210 39.266 38.000 0.095 0.000 1.267 49 I HN 0.539 nan 8.210 nan 0.000 0.431 50 E N 5.352 125.436 120.200 -0.194 0.000 2.414 50 E HA -0.005 4.340 4.350 -0.008 0.000 0.263 50 E C -0.607 175.806 176.600 -0.312 0.000 1.000 50 E CA 0.430 56.459 56.400 -0.617 0.000 0.914 50 E CB 0.773 30.228 29.700 -0.408 0.000 0.948 50 E HN 0.793 nan 8.360 nan 0.000 0.444 51 N N 3.134 121.650 118.700 -0.306 0.000 2.547 51 N HA 0.180 4.915 4.740 -0.008 0.000 0.285 51 N C -0.266 175.173 175.510 -0.119 0.000 1.600 51 N CA 0.461 53.422 53.050 -0.148 0.000 0.872 51 N CB 0.193 38.621 38.487 -0.097 0.000 1.412 51 N HN 0.724 nan 8.380 nan 0.000 0.489 52 G N 1.276 109.997 108.800 -0.131 0.000 2.710 52 G HA2 -0.200 3.755 3.960 -0.008 0.000 0.668 52 G HA3 -0.200 3.755 3.960 -0.008 0.000 0.668 52 G C -1.032 173.816 174.900 -0.087 0.000 1.320 52 G CA -0.858 44.188 45.100 -0.091 0.000 0.860 52 G HN 0.283 nan 8.290 nan 0.000 0.538 53 R N -0.165 120.302 120.500 -0.055 0.000 2.532 53 R HA 0.630 4.965 4.340 -0.008 0.000 0.272 53 R C -0.085 176.196 176.300 -0.032 0.000 1.032 53 R CA -0.555 55.521 56.100 -0.039 0.000 1.089 53 R CB 1.474 31.758 30.300 -0.026 0.000 1.098 53 R HN 0.715 nan 8.270 nan 0.000 0.526 54 Q N 1.479 121.265 119.800 -0.024 0.000 2.305 54 Q HA 0.290 4.625 4.340 -0.008 0.000 0.271 54 Q C -1.699 174.295 176.000 -0.011 0.000 1.046 54 Q CA -0.573 55.219 55.803 -0.018 0.000 0.798 54 Q CB 1.655 30.382 28.738 -0.019 0.000 1.286 54 Q HN 0.450 nan 8.270 nan 0.000 0.435 55 N N 2.910 121.605 118.700 -0.009 0.000 2.473 55 N HA 0.685 5.420 4.740 -0.008 0.000 0.291 55 N C -0.946 174.562 175.510 -0.003 0.000 1.083 55 N CA -0.189 52.858 53.050 -0.005 0.000 0.951 55 N CB 1.184 39.669 38.487 -0.004 0.000 1.164 55 N HN 0.563 nan 8.380 nan 0.000 0.480 56 M N 1.580 121.180 119.600 -0.001 0.000 2.572 56 M HA 0.561 5.036 4.480 -0.008 0.000 0.299 56 M C -1.262 175.039 176.300 0.002 0.000 1.205 56 M CA -0.737 54.564 55.300 0.001 0.000 0.876 56 M CB 2.315 34.917 32.600 0.003 0.000 1.728 56 M HN 0.140 nan 8.290 nan 0.000 0.458 57 I N 1.150 121.721 120.570 0.003 0.000 2.498 57 I HA 0.752 4.917 4.170 -0.008 0.000 0.290 57 I C 0.048 176.168 176.117 0.005 0.000 1.032 57 I CA -0.232 61.070 61.300 0.003 0.000 1.073 57 I CB 1.510 39.511 38.000 0.002 0.000 1.251 57 I HN 0.861 nan 8.210 nan 0.000 0.426 58 G N 3.867 112.670 108.800 0.005 0.000 3.105 58 G HA2 0.507 4.462 3.960 -0.008 0.000 0.277 58 G HA3 0.507 4.462 3.960 -0.008 0.000 0.277 58 G C 0.511 175.415 174.900 0.006 0.000 1.375 58 G CA -0.365 44.739 45.100 0.007 0.000 0.962 58 G HN 0.264 nan 8.290 nan 0.000 0.541 59 V N 0.528 120.446 119.914 0.007 0.000 2.759 59 V HA 0.031 4.146 4.120 -0.008 0.000 0.256 59 V C 2.510 178.607 176.094 0.005 0.000 1.080 59 V CA 2.300 64.604 62.300 0.006 0.000 1.101 59 V CB -0.344 31.483 31.823 0.007 0.000 0.698 59 V HN 0.824 nan 8.190 nan 0.000 0.477 60 G N -1.502 107.301 108.800 0.006 0.000 3.020 60 G HA2 0.530 4.485 3.960 -0.008 0.000 0.217 60 G HA3 0.530 4.485 3.960 -0.008 0.000 0.217 60 G C 0.542 175.445 174.900 0.004 0.000 1.144 60 G CA 0.726 45.828 45.100 0.005 0.000 0.760 60 G HN 0.844 nan 8.290 nan 0.000 0.548 61 G N -1.466 107.336 108.800 0.004 0.000 2.334 61 G HA2 0.488 4.443 3.960 -0.008 0.000 0.249 61 G HA3 0.488 4.443 3.960 -0.008 0.000 0.249 61 G C -0.340 174.562 174.900 0.004 0.000 1.327 61 G CA 0.010 45.112 45.100 0.004 0.000 0.979 61 G HN 0.822 nan 8.290 nan 0.000 0.471 62 G N -0.618 108.184 108.800 0.003 0.000 2.471 62 G HA2 0.689 4.644 3.960 -0.008 0.000 0.332 62 G HA3 0.689 4.644 3.960 -0.008 0.000 0.332 62 G C -1.068 173.834 174.900 0.004 0.000 1.176 62 G CA -0.362 44.740 45.100 0.003 0.000 0.949 62 G HN 0.469 nan 8.290 nan 0.000 0.488 63 K N -0.001 120.401 120.400 0.004 0.000 2.536 63 K HA 0.455 4.770 4.320 -0.008 0.000 0.269 63 K C -0.840 175.762 176.600 0.003 0.000 0.965 63 K CA -0.783 55.507 56.287 0.005 0.000 0.860 63 K CB 2.846 35.350 32.500 0.006 0.000 1.423 63 K HN 0.515 nan 8.250 nan 0.000 0.438 64 R N 0.047 120.549 120.500 0.004 0.000 2.562 64 R HA 0.675 5.010 4.340 -0.008 0.000 0.298 64 R C -0.150 176.153 176.300 0.005 0.000 0.961 64 R CA -0.674 55.427 56.100 0.002 0.000 0.881 64 R CB 1.956 32.257 30.300 0.001 0.000 1.159 64 R HN 0.807 nan 8.270 nan 0.000 0.450 65 G N 0.338 109.139 108.800 0.002 0.000 2.730 65 G HA2 0.419 4.374 3.960 -0.008 0.000 0.289 65 G HA3 0.419 4.374 3.960 -0.008 0.000 0.289 65 G C -1.119 173.782 174.900 0.001 0.000 1.341 65 G CA -0.319 44.785 45.100 0.007 0.000 0.932 65 G HN 0.371 nan 8.290 nan 0.000 0.481 66 T N 1.052 115.616 114.554 0.018 0.000 2.771 66 T HA 0.348 4.693 4.350 -0.008 0.000 0.281 66 T C 0.148 174.824 174.700 -0.039 0.000 0.982 66 T CA -0.328 61.763 62.100 -0.014 0.000 0.978 66 T CB 0.762 69.650 68.868 0.033 0.000 0.930 66 T HN 0.469 nan 8.240 nan 0.000 0.447 67 N N 1.703 120.332 118.700 -0.118 0.000 2.530 67 N HA 0.427 5.162 4.740 -0.008 0.000 0.277 67 N C -1.306 174.049 175.510 -0.259 0.000 1.168 67 N CA -0.358 52.629 53.050 -0.105 0.000 0.979 67 N CB 0.721 39.157 38.487 -0.084 0.000 1.141 67 N HN 0.499 nan 8.380 nan 0.000 0.459 68 Y N 0.794 121.056 120.300 -0.062 0.000 2.512 68 Y HA 0.505 5.050 4.550 -0.008 0.000 0.348 68 Y C 0.026 175.941 175.900 0.026 0.000 0.990 68 Y CA -0.975 57.126 58.100 0.001 0.000 1.033 68 Y CB 1.255 39.730 38.460 0.025 0.000 1.259 68 Y HN 0.310 nan 8.280 nan 0.000 0.461 69 I N -1.021 119.679 120.570 0.217 0.000 3.002 69 I HA 0.672 4.836 4.170 -0.008 0.000 0.310 69 I C -0.051 176.206 176.117 0.234 0.000 1.087 69 I CA -1.281 60.120 61.300 0.167 0.000 1.017 69 I CB 2.056 40.112 38.000 0.093 0.000 1.226 69 I HN 0.692 nan 8.210 nan 0.000 0.443 70 N N 1.096 119.936 118.700 0.233 0.000 2.780 70 N HA -0.134 4.601 4.740 -0.008 0.000 0.248 70 N C -1.213 174.559 175.510 0.438 0.000 1.102 70 N CA 0.633 53.879 53.050 0.326 0.000 0.697 70 N CB -0.943 37.673 38.487 0.215 0.000 1.028 70 N HN 0.526 nan 8.380 nan 0.000 0.554 71 V N 1.718 121.848 119.914 0.360 0.000 2.432 71 V HA 0.141 4.256 4.120 -0.008 0.000 0.271 71 V C 0.859 177.057 176.094 0.173 0.000 1.046 71 V CA -0.566 61.923 62.300 0.315 0.000 0.945 71 V CB 1.106 33.097 31.823 0.281 0.000 0.992 71 V HN 0.315 nan 8.190 nan 0.000 0.471 72 H N 6.110 125.154 119.070 -0.043 0.000 2.819 72 H HA 0.419 4.971 4.556 -0.008 0.000 0.303 72 H C -1.029 174.190 175.328 -0.182 0.000 1.058 72 H CA -0.454 55.320 56.048 -0.457 0.000 1.471 72 H CB 0.682 30.285 29.762 -0.264 0.000 1.480 72 H HN 0.478 nan 8.280 nan 0.000 0.517 73 L N 6.191 127.092 121.223 -0.537 0.000 2.343 73 L HA 0.297 4.632 4.340 -0.008 0.000 0.278 73 L C -0.689 176.023 176.870 -0.263 0.000 0.996 73 L CA -0.541 54.165 54.840 -0.223 0.000 0.831 73 L CB 1.777 43.831 42.059 -0.008 0.000 1.232 73 L HN 0.680 nan 8.230 nan 0.000 0.413 74 E N 4.348 124.427 120.200 -0.202 0.000 2.224 74 E HA 0.528 4.873 4.350 -0.008 0.000 0.265 74 E C -0.954 175.497 176.600 -0.248 0.000 0.878 74 E CA -0.767 55.510 56.400 -0.205 0.000 0.759 74 E CB 2.597 32.170 29.700 -0.213 0.000 1.164 74 E HN 0.399 nan 8.360 nan 0.000 0.414 75 I N 2.967 123.372 120.570 -0.274 0.000 2.471 75 I HA 0.132 4.297 4.170 -0.008 0.000 0.286 75 I C 0.354 176.260 176.117 -0.350 0.000 1.079 75 I CA -0.285 60.801 61.300 -0.356 0.000 1.398 75 I CB 0.319 38.055 38.000 -0.440 0.000 1.403 75 I HN 0.314 nan 8.210 nan 0.000 0.530 76 R N 5.003 125.242 120.500 -0.436 0.000 2.681 76 R HA 0.279 4.614 4.340 -0.008 0.000 0.277 76 R C -1.188 174.962 176.300 -0.249 0.000 1.563 76 R CA -0.395 55.432 56.100 -0.455 0.000 1.673 76 R CB 0.469 30.202 30.300 -0.946 0.000 1.258 76 R HN 0.563 nan 8.270 nan 0.000 0.650 77 D N 0.372 120.699 120.400 -0.121 0.000 2.649 77 D HA 0.074 4.709 4.640 -0.008 0.000 0.249 77 D C 0.524 176.836 176.300 0.021 0.000 1.112 77 D CA -0.287 53.709 54.000 -0.007 0.000 0.850 77 D CB 2.090 42.947 40.800 0.095 0.000 1.399 77 D HN 0.227 nan 8.370 nan 0.000 0.503 78 E N 2.380 122.583 120.200 0.005 0.000 2.209 78 E HA -0.189 4.156 4.350 -0.008 0.000 0.196 78 E C 0.614 177.179 176.600 -0.058 0.000 0.993 78 E CA 1.349 57.736 56.400 -0.022 0.000 0.819 78 E CB 0.168 29.856 29.700 -0.019 0.000 0.745 78 E HN 0.439 nan 8.360 nan 0.000 0.477 79 N N -1.448 117.199 118.700 -0.089 0.000 2.336 79 N HA 0.053 4.788 4.740 -0.008 0.000 0.189 79 N C -0.983 174.183 175.510 -0.573 0.000 1.113 79 N CA 0.059 52.913 53.050 -0.326 0.000 0.858 79 N CB 0.422 38.628 38.487 -0.470 0.000 0.970 79 N HN 0.063 nan 8.380 nan 0.000 0.471 80 Y N 0.663 120.913 120.300 -0.083 0.000 2.536 80 Y HA 0.268 4.816 4.550 -0.003 0.000 0.347 80 Y C -0.021 175.817 175.900 -0.104 0.000 1.000 80 Y CA -1.621 56.417 58.100 -0.102 0.000 1.051 80 Y CB 1.113 39.484 38.460 -0.148 0.000 1.259 80 Y HN -0.177 nan 8.280 nan 0.000 0.468 81 K N -0.129 120.313 120.400 0.069 0.000 2.258 81 K HA 0.392 4.707 4.320 -0.008 0.000 0.264 81 K C -0.385 176.203 176.600 -0.020 0.000 1.007 81 K CA -0.532 55.762 56.287 0.011 0.000 0.941 81 K CB 0.603 33.109 32.500 0.011 0.000 0.966 81 K HN 0.676 nan 8.250 nan 0.000 0.480 82 T N 0.854 115.387 114.554 -0.035 0.000 2.869 82 T HA 0.260 4.605 4.350 -0.008 0.000 0.295 82 T C -0.534 174.146 174.700 -0.032 0.000 0.987 82 T CA -0.721 61.341 62.100 -0.063 0.000 1.109 82 T CB 0.585 69.421 68.868 -0.054 0.000 0.932 82 T HN 0.751 nan 8.240 nan 0.000 0.518 83 Q N 0.476 120.251 119.800 -0.041 0.000 2.594 83 Q HA 0.551 4.886 4.340 -0.008 0.000 0.278 83 Q C -1.782 174.257 176.000 0.065 0.000 0.961 83 Q CA -1.103 54.728 55.803 0.047 0.000 0.844 83 Q CB 1.035 29.856 28.738 0.138 0.000 1.475 83 Q HN 0.701 nan 8.270 nan 0.000 0.389 84 C N 1.979 121.326 119.300 0.078 0.000 2.507 84 C HA 0.923 5.377 4.460 -0.008 0.000 0.319 84 C C -0.193 174.803 174.990 0.010 0.000 1.208 84 C CA -0.377 58.636 59.018 -0.008 0.000 1.619 84 C CB 0.340 28.083 27.740 0.004 0.000 2.230 84 C HN 0.812 nan 8.230 nan 0.000 0.492 85 I N -1.473 119.018 120.570 -0.130 0.000 3.095 85 I HA 0.714 4.879 4.170 -0.008 0.000 0.310 85 I C -1.641 174.339 176.117 -0.228 0.000 1.196 85 I CA -0.802 60.422 61.300 -0.126 0.000 0.985 85 I CB 1.789 39.588 38.000 -0.335 0.000 1.250 85 I HN 0.341 nan 8.210 nan 0.000 0.446 86 F N 1.974 121.929 119.950 0.008 0.000 2.361 86 F HA 0.784 5.307 4.527 -0.007 0.000 0.364 86 F C 0.754 176.546 175.800 -0.014 0.000 1.117 86 F CA -0.172 57.865 58.000 0.062 0.000 1.071 86 F CB 1.607 40.663 39.000 0.094 0.000 1.188 86 F HN 0.726 nan 8.300 nan 0.000 0.464 87 G N 2.114 110.950 108.800 0.061 0.000 3.209 87 G HA2 0.494 4.449 3.960 -0.008 0.000 0.236 87 G HA3 0.494 4.449 3.960 -0.008 0.000 0.236 87 G C -1.086 173.846 174.900 0.054 0.000 1.329 87 G CA -0.805 44.290 45.100 -0.008 0.000 1.015 87 G HN 0.370 nan 8.290 nan 0.000 0.571 88 N N -0.886 117.818 118.700 0.007 0.000 2.292 88 N HA 0.695 5.430 4.740 -0.008 0.000 0.303 88 N C -0.573 174.938 175.510 0.001 0.000 1.140 88 N CA -0.389 52.679 53.050 0.030 0.000 0.788 88 N CB 2.193 40.682 38.487 0.004 0.000 1.361 88 N HN 0.721 nan 8.380 nan 0.000 0.489 89 V N -2.781 117.132 119.914 -0.000 0.000 3.147 89 V HA 0.680 4.795 4.120 -0.008 0.000 0.306 89 V C -0.944 175.115 176.094 -0.058 0.000 1.209 89 V CA -0.915 61.350 62.300 -0.058 0.000 1.023 89 V CB 1.593 33.333 31.823 -0.139 0.000 1.059 89 V HN 0.778 nan 8.190 nan 0.000 0.435 90 C N 3.011 122.278 119.300 -0.054 0.000 2.369 90 C HA 0.854 5.309 4.460 -0.008 0.000 0.322 90 C C -0.344 174.616 174.990 -0.050 0.000 1.258 90 C CA -0.089 58.912 59.018 -0.029 0.000 1.487 90 C CB 0.347 28.080 27.740 -0.013 0.000 2.165 90 C HN 0.956 nan 8.230 nan 0.000 0.483 91 V N 7.498 127.389 119.914 -0.038 0.000 2.398 91 V HA 0.393 4.508 4.120 -0.008 0.000 0.286 91 V C -0.024 176.080 176.094 0.017 0.000 1.026 91 V CA -0.357 61.922 62.300 -0.036 0.000 0.868 91 V CB 1.607 33.408 31.823 -0.036 0.000 0.982 91 V HN 0.769 nan 8.190 nan 0.000 0.443 92 L N 4.759 125.990 121.223 0.013 0.000 2.268 92 L HA 0.349 4.684 4.340 -0.008 0.000 0.289 92 L C 1.423 178.308 176.870 0.025 0.000 1.064 92 L CA -0.284 54.567 54.840 0.018 0.000 0.824 92 L CB 0.788 42.854 42.059 0.013 0.000 1.202 92 L HN 0.638 nan 8.230 nan 0.000 0.433 93 E N 1.714 121.933 120.200 0.032 0.000 2.265 93 E HA -0.197 4.148 4.350 -0.008 0.000 0.196 93 E C 1.036 177.651 176.600 0.025 0.000 0.996 93 E CA 1.058 57.480 56.400 0.038 0.000 0.832 93 E CB 0.083 29.806 29.700 0.039 0.000 0.756 93 E HN 0.757 nan 8.360 nan 0.000 0.491 94 D N -0.402 120.010 120.400 0.019 0.000 2.339 94 D HA -0.072 4.563 4.640 -0.008 0.000 0.217 94 D C 0.091 176.398 176.300 0.010 0.000 1.050 94 D CA -0.108 53.900 54.000 0.013 0.000 0.856 94 D CB -0.266 40.540 40.800 0.010 0.000 0.922 94 D HN -0.163 nan 8.370 nan 0.000 0.518 95 N N -0.051 118.655 118.700 0.011 0.000 2.708 95 N HA -0.198 4.537 4.740 -0.008 0.000 0.249 95 N C 0.488 175.999 175.510 0.002 0.000 1.097 95 N CA 1.106 54.159 53.050 0.005 0.000 0.710 95 N CB -1.870 36.619 38.487 0.003 0.000 1.032 95 N HN 0.524 nan 8.380 nan 0.000 0.551 96 S N -1.839 113.864 115.700 0.004 0.000 2.575 96 S HA 0.162 4.627 4.470 -0.008 0.000 0.215 96 S C 0.606 175.207 174.600 0.002 0.000 0.966 96 S CA -0.433 57.769 58.200 0.003 0.000 0.911 96 S CB 0.440 63.643 63.200 0.005 0.000 0.780 96 S HN 0.284 nan 8.310 nan 0.000 0.514 97 L N 2.125 123.349 121.223 0.002 0.000 2.367 97 L HA 0.408 4.743 4.340 -0.008 0.000 0.275 97 L C 1.063 177.931 176.870 -0.003 0.000 1.129 97 L CA -0.171 54.670 54.840 0.002 0.000 0.839 97 L CB 0.047 42.109 42.059 0.004 0.000 1.133 97 L HN 0.170 nan 8.230 nan 0.000 0.453 98 I N 1.959 122.528 120.570 -0.000 0.000 2.252 98 I HA -0.122 4.043 4.170 -0.008 0.000 0.245 98 I C 0.601 176.712 176.117 -0.010 0.000 1.102 98 I CA 0.952 62.251 61.300 -0.003 0.000 1.385 98 I CB 0.041 38.042 38.000 0.002 0.000 1.064 98 I HN 0.723 nan 8.210 nan 0.000 0.414 99 Q N -0.097 119.698 119.800 -0.008 0.000 2.353 99 Q HA 0.364 4.699 4.340 -0.008 0.000 0.275 99 Q C -2.679 173.311 176.000 -0.016 0.000 1.029 99 Q CA -1.622 54.167 55.803 -0.023 0.000 0.848 99 Q CB 2.721 31.456 28.738 -0.005 0.000 1.390 99 Q HN -0.190 nan 8.270 nan 0.000 0.401 100 P HA 0.077 nan 4.420 nan 0.000 0.266 100 P C -1.227 176.188 177.300 0.192 0.000 1.195 100 P CA 0.333 63.409 63.100 -0.039 0.000 0.768 100 P CB 0.390 31.783 31.700 -0.511 0.000 0.838 101 L N 3.219 124.624 121.223 0.304 0.000 2.333 101 L HA 0.435 4.770 4.340 -0.008 0.000 0.280 101 L C -0.268 176.747 176.870 0.241 0.000 1.004 101 L CA -1.002 53.989 54.840 0.252 0.000 0.820 101 L CB 1.449 43.578 42.059 0.117 0.000 1.247 101 L HN 0.217 nan 8.230 nan 0.000 0.416 102 L N 3.073 124.366 121.223 0.117 0.000 2.261 102 L HA 0.621 4.956 4.340 -0.008 0.000 0.289 102 L C 0.522 177.357 176.870 -0.060 0.000 1.059 102 L CA 0.304 55.039 54.840 -0.175 0.000 0.816 102 L CB 0.887 42.754 42.059 -0.320 0.000 1.191 102 L HN 0.606 nan 8.230 nan 0.000 0.431 103 G N 3.862 112.630 108.800 -0.054 0.000 2.535 103 G HA2 0.283 4.238 3.960 -0.008 0.000 0.303 103 G HA3 0.283 4.238 3.960 -0.008 0.000 0.303 103 G C 0.600 175.478 174.900 -0.037 0.000 1.237 103 G CA -0.589 44.494 45.100 -0.029 0.000 0.986 103 G HN 0.687 nan 8.290 nan 0.000 0.494 104 R N -0.263 120.223 120.500 -0.024 0.000 2.120 104 R HA -0.102 4.233 4.340 -0.008 0.000 0.234 104 R C 2.241 178.516 176.300 -0.041 0.000 1.123 104 R CA 1.545 57.630 56.100 -0.025 0.000 0.975 104 R CB -0.203 30.087 30.300 -0.015 0.000 0.866 104 R HN 0.747 nan 8.270 nan 0.000 0.446 105 D N 0.817 121.189 120.400 -0.047 0.000 2.133 105 D HA -0.232 4.403 4.640 -0.008 0.000 0.192 105 D C 0.941 177.181 176.300 -0.100 0.000 1.001 105 D CA 1.797 55.760 54.000 -0.061 0.000 0.844 105 D CB -0.668 40.101 40.800 -0.052 0.000 0.944 105 D HN 0.325 nan 8.370 nan 0.000 0.447 106 N N -0.984 117.641 118.700 -0.126 0.000 2.409 106 N HA 0.184 4.919 4.740 -0.008 0.000 0.174 106 N C 1.936 177.340 175.510 -0.178 0.000 1.037 106 N CA 0.120 53.035 53.050 -0.225 0.000 0.898 106 N CB -0.002 38.337 38.487 -0.247 0.000 1.010 106 N HN 0.048 nan 8.380 nan 0.000 0.445 107 M N 0.900 120.478 119.600 -0.037 0.000 2.279 107 M HA -0.088 4.387 4.480 -0.008 0.000 0.264 107 M C 1.943 178.255 176.300 0.020 0.000 1.062 107 M CA 1.252 56.585 55.300 0.055 0.000 1.099 107 M CB -0.476 32.141 32.600 0.030 0.000 1.394 107 M HN 0.313 nan 8.290 nan 0.000 0.426 108 I N -1.526 119.021 120.570 -0.038 0.000 2.202 108 I HA -0.236 3.929 4.170 -0.008 0.000 0.242 108 I C 1.951 178.036 176.117 -0.054 0.000 1.091 108 I CA 1.484 62.764 61.300 -0.032 0.000 1.368 108 I CB -0.725 37.253 38.000 -0.036 0.000 1.058 108 I HN 0.122 nan 8.210 nan 0.000 0.410 109 K N 0.451 120.764 120.400 -0.145 0.000 2.211 109 K HA -0.099 4.215 4.320 -0.008 0.000 0.204 109 K C 1.659 178.143 176.600 -0.193 0.000 1.047 109 K CA 1.498 57.658 56.287 -0.213 0.000 0.935 109 K CB -0.234 32.038 32.500 -0.379 0.000 0.728 109 K HN 0.297 nan 8.250 nan 0.000 0.452 110 F N 0.641 120.559 119.950 -0.053 0.000 2.776 110 F HA 0.101 4.625 4.527 -0.005 0.000 0.300 110 F C 0.548 176.327 175.800 -0.035 0.000 1.116 110 F CA -0.308 57.658 58.000 -0.058 0.000 1.375 110 F CB -0.565 38.376 39.000 -0.099 0.000 1.109 110 F HN 0.123 nan 8.300 nan 0.000 0.585 111 N N 1.300 120.081 118.700 0.134 0.000 2.727 111 N HA -0.225 4.510 4.740 -0.008 0.000 0.251 111 N C -0.414 175.145 175.510 0.082 0.000 1.040 111 N CA -0.090 53.008 53.050 0.081 0.000 0.712 111 N CB -0.961 37.566 38.487 0.065 0.000 0.912 111 N HN 0.160 nan 8.380 nan 0.000 0.545 112 I N 1.211 121.832 120.570 0.085 0.000 2.428 112 I HA 0.293 4.458 4.170 -0.008 0.000 0.289 112 I C 0.794 176.937 176.117 0.045 0.000 1.019 112 I CA 0.022 61.359 61.300 0.062 0.000 1.351 112 I CB 1.183 39.211 38.000 0.045 0.000 1.412 112 I HN 0.144 nan 8.210 nan 0.000 0.513 113 R N 5.031 125.556 120.500 0.041 0.000 2.836 113 R HA 0.688 5.023 4.340 -0.008 0.000 0.269 113 R C -1.481 174.836 176.300 0.028 0.000 1.010 113 R CA -0.922 55.196 56.100 0.030 0.000 0.930 113 R CB 1.853 32.169 30.300 0.026 0.000 1.218 113 R HN 0.439 nan 8.270 nan 0.000 0.473 114 L N 1.325 122.561 121.223 0.022 0.000 2.295 114 L HA 0.591 4.926 4.340 -0.008 0.000 0.285 114 L C -0.849 176.032 176.870 0.017 0.000 1.035 114 L CA -0.894 53.958 54.840 0.020 0.000 0.806 114 L CB 1.818 43.887 42.059 0.016 0.000 1.214 114 L HN 0.233 nan 8.230 nan 0.000 0.426 115 V N 4.367 124.291 119.914 0.016 0.000 2.656 115 V HA 0.507 4.622 4.120 -0.008 0.000 0.307 115 V C -0.112 175.988 176.094 0.011 0.000 1.051 115 V CA -0.413 61.895 62.300 0.013 0.000 0.893 115 V CB 2.066 33.897 31.823 0.013 0.000 0.999 115 V HN 0.760 nan 8.190 nan 0.000 0.426 116 M N 0.000 119.605 119.600 0.008 0.000 2.572 116 M HA 0.000 4.475 4.480 -0.008 0.000 0.227 116 M CA 0.000 55.304 55.300 0.007 0.000 0.988 116 M CB 0.000 32.604 32.600 0.007 0.000 1.302 116 M HN 0.000 nan 8.290 nan 0.000 0.411