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 2fiv_1_A DATA FIRST_RESID 4 DATA SEQUENCE VGTTTTLEKR PEILIFVNGY PIKFLLNTGA 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 0.000 176.098 176.094 0.007 0.000 1.182 4 V CA 0.000 62.311 62.300 0.019 0.000 1.235 4 V CB 0.000 31.832 31.823 0.015 0.000 1.184 5 G N 0.766 109.570 108.800 0.007 0.000 2.475 5 G HA2 -0.033 3.923 3.960 -0.007 0.000 0.220 5 G HA3 -0.033 3.923 3.960 -0.007 0.000 0.220 5 G C 0.730 175.610 174.900 -0.034 0.000 1.125 5 G CA 1.772 46.866 45.100 -0.009 0.000 0.755 5 G HN 0.629 nan 8.290 nan 0.000 0.565 6 T N 0.401 114.936 114.554 -0.032 0.000 2.840 6 T HA 0.514 4.860 4.350 -0.007 0.000 0.287 6 T C -0.753 173.920 174.700 -0.045 0.000 0.991 6 T CA -0.313 61.733 62.100 -0.090 0.000 0.964 6 T CB 1.972 70.716 68.868 -0.207 0.000 0.954 6 T HN -0.078 nan 8.240 nan 0.000 0.438 7 T N 3.336 117.857 114.554 -0.055 0.000 2.771 7 T HA 0.519 4.864 4.350 -0.007 0.000 0.281 7 T C -0.125 174.556 174.700 -0.032 0.000 0.982 7 T CA -0.448 61.639 62.100 -0.021 0.000 0.978 7 T CB 1.000 69.858 68.868 -0.017 0.000 0.930 7 T HN 0.471 nan 8.240 nan 0.000 0.447 8 T N 3.447 118.006 114.554 0.009 0.000 2.791 8 T HA 0.480 4.826 4.350 -0.007 0.000 0.288 8 T C 0.632 175.349 174.700 0.028 0.000 0.999 8 T CA -0.837 61.276 62.100 0.021 0.000 0.952 8 T CB 0.934 69.861 68.868 0.099 0.000 0.938 8 T HN 0.739 nan 8.240 nan 0.000 0.444 9 T N 1.099 115.662 114.554 0.015 0.000 2.849 9 T HA 0.487 4.833 4.350 -0.007 0.000 0.284 9 T C 0.867 175.582 174.700 0.025 0.000 1.004 9 T CA -0.863 61.246 62.100 0.016 0.000 1.021 9 T CB 0.578 69.451 68.868 0.007 0.000 1.013 9 T HN 0.440 nan 8.240 nan 0.000 0.527 10 L N 1.131 122.368 121.223 0.023 0.000 2.791 10 L HA 0.205 4.541 4.340 -0.007 0.000 0.239 10 L C 2.340 179.223 176.870 0.021 0.000 1.203 10 L CA -0.295 54.560 54.840 0.025 0.000 1.002 10 L CB -0.294 41.780 42.059 0.025 0.000 1.295 10 L HN 0.804 nan 8.230 nan 0.000 0.504 11 E N 0.654 120.864 120.200 0.017 0.000 2.268 11 E HA -0.093 4.253 4.350 -0.007 0.000 0.195 11 E C 0.655 177.264 176.600 0.016 0.000 0.995 11 E CA 0.802 57.210 56.400 0.014 0.000 0.836 11 E CB -0.160 29.546 29.700 0.010 0.000 0.763 11 E HN 0.360 nan 8.360 nan 0.000 0.491 12 K N 1.348 121.760 120.400 0.020 0.000 2.395 12 K HA 0.516 4.832 4.320 -0.007 0.000 0.247 12 K C -0.338 176.280 176.600 0.030 0.000 0.973 12 K CA -0.846 55.455 56.287 0.023 0.000 0.828 12 K CB 0.577 33.091 32.500 0.023 0.000 1.272 12 K HN 0.034 nan 8.250 nan 0.000 0.439 13 R N 2.471 122.989 120.500 0.030 0.000 2.502 13 R HA 0.087 4.423 4.340 -0.007 0.000 0.292 13 R C -1.963 174.365 176.300 0.048 0.000 0.998 13 R CA -1.102 55.019 56.100 0.035 0.000 1.056 13 R CB 0.194 30.513 30.300 0.032 0.000 0.939 13 R HN 0.514 nan 8.270 nan 0.000 0.411 14 P HA 0.083 nan 4.420 nan 0.000 0.277 14 P C -1.010 176.333 177.300 0.073 0.000 1.354 14 P CA 0.085 63.230 63.100 0.075 0.000 0.891 14 P CB 0.720 32.464 31.700 0.074 0.000 1.058 15 E N 2.723 122.974 120.200 0.085 0.000 2.235 15 E HA 0.694 5.040 4.350 -0.007 0.000 0.265 15 E C -0.523 176.119 176.600 0.070 0.000 0.940 15 E CA -1.062 55.383 56.400 0.075 0.000 0.819 15 E CB 2.402 32.141 29.700 0.065 0.000 1.206 15 E HN 0.391 nan 8.360 nan 0.000 0.409 16 I N 1.935 122.527 120.570 0.037 0.000 2.692 16 I HA 0.202 4.368 4.170 -0.007 0.000 0.293 16 I C -1.695 174.453 176.117 0.052 0.000 1.200 16 I CA -0.909 60.367 61.300 -0.041 0.000 1.036 16 I CB 1.403 39.196 38.000 -0.346 0.000 1.258 16 I HN 0.357 nan 8.210 nan 0.000 0.421 17 L N 8.397 129.658 121.223 0.062 0.000 2.281 17 L HA 0.551 4.887 4.340 -0.007 0.000 0.285 17 L C -0.989 175.970 176.870 0.149 0.000 1.074 17 L CA 0.029 54.943 54.840 0.122 0.000 0.817 17 L CB 0.801 42.941 42.059 0.135 0.000 1.168 17 L HN 0.559 nan 8.230 nan 0.000 0.434 18 I N 4.834 125.564 120.570 0.265 0.000 2.619 18 I HA 0.254 4.420 4.170 -0.007 0.000 0.292 18 I C -0.921 175.470 176.117 0.457 0.000 1.100 18 I CA -0.620 60.860 61.300 0.300 0.000 1.043 18 I CB 2.342 40.518 38.000 0.295 0.000 1.239 18 I HN 0.284 nan 8.210 nan 0.000 0.420 19 F N 5.518 125.486 119.950 0.030 0.000 2.444 19 F HA 0.274 4.796 4.527 -0.008 0.000 0.360 19 F C 0.333 176.162 175.800 0.048 0.000 1.106 19 F CA -0.749 57.259 58.000 0.013 0.000 1.170 19 F CB 0.946 39.901 39.000 -0.074 0.000 1.113 19 F HN -0.033 nan 8.300 nan 0.000 0.521 20 V N 5.316 125.383 119.914 0.255 0.000 2.304 20 V HA 0.212 4.328 4.120 -0.007 0.000 0.269 20 V C 0.059 176.282 176.094 0.215 0.000 1.036 20 V CA -0.840 61.620 62.300 0.267 0.000 0.840 20 V CB 0.329 32.366 31.823 0.357 0.000 1.036 20 V HN 0.784 nan 8.190 nan 0.000 0.466 21 N N 4.411 123.221 118.700 0.183 0.000 2.740 21 N HA -0.205 4.531 4.740 -0.007 0.000 0.248 21 N C 1.170 176.801 175.510 0.202 0.000 1.062 21 N CA 1.559 54.712 53.050 0.172 0.000 0.704 21 N CB -1.133 37.381 38.487 0.046 0.000 0.968 21 N HN 1.373 nan 8.380 nan 0.000 0.547 22 G N -2.469 106.419 108.800 0.146 0.000 2.176 22 G HA2 -0.345 3.611 3.960 -0.007 0.000 0.253 22 G HA3 -0.345 3.611 3.960 -0.007 0.000 0.253 22 G C -0.340 174.357 174.900 -0.339 0.000 0.979 22 G CA 0.480 45.583 45.100 0.004 0.000 0.641 22 G HN 0.442 nan 8.290 nan 0.000 0.530 23 Y N 1.396 121.591 120.300 -0.176 0.000 2.364 23 Y HA 0.541 5.087 4.550 -0.007 0.000 0.340 23 Y C -1.983 173.668 175.900 -0.415 0.000 0.975 23 Y CA -2.477 55.441 58.100 -0.304 0.000 1.089 23 Y CB 2.260 40.611 38.460 -0.182 0.000 1.192 23 Y HN -0.043 nan 8.280 nan 0.000 0.454 24 P HA 0.249 nan 4.420 nan 0.000 0.271 24 P C -0.679 176.529 177.300 -0.153 0.000 1.220 24 P CA 0.436 63.265 63.100 -0.452 0.000 0.768 24 P CB 1.242 32.634 31.700 -0.513 0.000 0.848 25 I N 2.479 123.006 120.570 -0.073 0.000 2.569 25 I HA 0.308 4.474 4.170 -0.007 0.000 0.290 25 I C 0.277 176.296 176.117 -0.164 0.000 1.088 25 I CA -0.897 60.293 61.300 -0.184 0.000 1.047 25 I CB 2.991 40.777 38.000 -0.357 0.000 1.237 25 I HN 0.143 nan 8.210 nan 0.000 0.421 26 K N 5.709 125.999 120.400 -0.183 0.000 2.268 26 K HA 0.481 4.797 4.320 -0.007 0.000 0.276 26 K C -1.214 175.300 176.600 -0.143 0.000 1.080 26 K CA -0.345 55.895 56.287 -0.078 0.000 0.910 26 K CB 0.575 33.055 32.500 -0.034 0.000 1.163 26 K HN 0.278 nan 8.250 nan 0.000 0.465 27 F N 3.120 123.068 119.950 -0.003 0.000 2.377 27 F HA 0.292 4.814 4.527 -0.008 0.000 0.328 27 F C 0.186 175.979 175.800 -0.013 0.000 1.094 27 F CA -0.858 57.139 58.000 -0.005 0.000 1.093 27 F CB 0.809 39.804 39.000 -0.008 0.000 1.214 27 F HN 0.315 nan 8.300 nan 0.000 0.518 28 L N 3.618 124.973 121.223 0.219 0.000 2.275 28 L HA 0.421 4.756 4.340 -0.007 0.000 0.288 28 L C -0.834 176.104 176.870 0.112 0.000 1.046 28 L CA -0.231 54.682 54.840 0.122 0.000 0.805 28 L CB 0.542 42.652 42.059 0.084 0.000 1.193 28 L HN 0.402 nan 8.230 nan 0.000 0.426 29 L N 5.190 126.450 121.223 0.062 0.000 2.462 29 L HA 0.137 4.473 4.340 -0.007 0.000 0.272 29 L C 0.011 176.902 176.870 0.035 0.000 1.166 29 L CA 0.325 55.181 54.840 0.027 0.000 0.880 29 L CB 0.097 42.160 42.059 0.008 0.000 1.142 29 L HN 0.762 nan 8.230 nan 0.000 0.473 30 N N 0.519 119.235 118.700 0.027 0.000 2.762 30 N HA 0.073 4.808 4.740 -0.007 0.000 0.252 30 N C 0.971 176.491 175.510 0.018 0.000 1.269 30 N CA -0.139 52.928 53.050 0.028 0.000 0.799 30 N CB 0.850 39.361 38.487 0.039 0.000 1.173 30 N HN 0.629 nan 8.380 nan 0.000 0.516 31 T N -1.938 112.627 114.554 0.018 0.000 2.897 31 T HA -0.082 4.264 4.350 -0.007 0.000 0.271 31 T C 1.526 176.233 174.700 0.012 0.000 1.084 31 T CA 0.977 63.086 62.100 0.014 0.000 1.123 31 T CB -0.085 68.793 68.868 0.017 0.000 0.865 31 T HN 0.354 nan 8.240 nan 0.000 0.496 32 G N 0.398 109.207 108.800 0.014 0.000 3.448 32 G HA2 0.574 4.530 3.960 -0.007 0.000 0.261 32 G HA3 0.574 4.530 3.960 -0.007 0.000 0.261 32 G C 0.127 175.034 174.900 0.012 0.000 1.173 32 G CA -0.073 45.034 45.100 0.012 0.000 0.835 32 G HN 0.812 nan 8.290 nan 0.000 0.534 33 A N 0.067 122.894 122.820 0.011 0.000 2.335 33 A HA 0.548 4.864 4.320 -0.007 0.000 0.304 33 A C 0.522 178.108 177.584 0.003 0.000 1.118 33 A CA -0.525 51.518 52.037 0.011 0.000 0.757 33 A CB 1.135 20.146 19.000 0.018 0.000 1.188 33 A HN 0.039 nan 8.150 nan 0.000 0.460 34 D N 1.206 121.606 120.400 0.001 0.000 2.178 34 D HA -0.039 4.597 4.640 -0.007 0.000 0.202 34 D C 0.936 177.230 176.300 -0.010 0.000 0.974 34 D CA 1.976 55.973 54.000 -0.005 0.000 0.841 34 D CB 0.037 40.834 40.800 -0.005 0.000 0.953 34 D HN 0.768 nan 8.370 nan 0.000 0.478 35 I N -2.891 117.675 120.570 -0.007 0.000 2.892 35 I HA 0.374 4.540 4.170 -0.007 0.000 0.306 35 I C -0.512 175.600 176.117 -0.008 0.000 1.078 35 I CA -0.875 60.417 61.300 -0.013 0.000 1.032 35 I CB 2.289 40.283 38.000 -0.011 0.000 1.229 35 I HN -0.433 nan 8.210 nan 0.000 0.435 36 T N 5.518 120.060 114.554 -0.020 0.000 2.794 36 T HA 0.595 4.941 4.350 -0.007 0.000 0.296 36 T C -0.075 174.647 174.700 0.038 0.000 0.949 36 T CA -0.143 61.951 62.100 -0.010 0.000 1.101 36 T CB 0.302 69.118 68.868 -0.086 0.000 0.905 36 T HN 0.553 nan 8.240 nan 0.000 0.516 37 I N 2.217 122.846 120.570 0.099 0.000 2.730 37 I HA 0.867 5.033 4.170 -0.007 0.000 0.298 37 I C -1.057 175.133 176.117 0.122 0.000 1.089 37 I CA -1.498 59.849 61.300 0.078 0.000 1.041 37 I CB 2.110 40.136 38.000 0.044 0.000 1.235 37 I HN 0.616 nan 8.210 nan 0.000 0.423 38 L N 1.313 122.566 121.223 0.051 0.000 2.568 38 L HA 0.665 5.001 4.340 -0.007 0.000 0.257 38 L C -1.322 175.543 176.870 -0.008 0.000 1.024 38 L CA -0.933 53.918 54.840 0.019 0.000 0.854 38 L CB 1.963 44.035 42.059 0.021 0.000 1.460 38 L HN 0.538 nan 8.230 nan 0.000 0.409 39 N N 1.052 119.743 118.700 -0.014 0.000 2.482 39 N HA 0.125 4.861 4.740 -0.007 0.000 0.260 39 N C 0.675 176.195 175.510 0.016 0.000 1.236 39 N CA -0.332 52.716 53.050 -0.004 0.000 0.938 39 N CB 1.431 39.909 38.487 -0.015 0.000 1.128 39 N HN 0.681 nan 8.380 nan 0.000 0.448 40 R N 2.484 123.000 120.500 0.026 0.000 2.091 40 R HA -0.141 4.195 4.340 -0.007 0.000 0.238 40 R C 1.825 178.148 176.300 0.038 0.000 1.136 40 R CA 1.713 57.845 56.100 0.054 0.000 0.959 40 R CB -0.269 30.060 30.300 0.049 0.000 0.856 40 R HN 0.710 nan 8.270 nan 0.000 0.437 41 R N -0.496 120.006 120.500 0.004 0.000 2.293 41 R HA -0.070 4.266 4.340 -0.007 0.000 0.219 41 R C 0.175 176.446 176.300 -0.048 0.000 1.091 41 R CA 1.728 57.812 56.100 -0.027 0.000 1.004 41 R CB -0.193 30.089 30.300 -0.030 0.000 0.865 41 R HN 0.210 nan 8.270 nan 0.000 0.469 42 D N -0.375 120.013 120.400 -0.020 0.000 2.369 42 D HA 0.063 4.699 4.640 -0.007 0.000 0.211 42 D C -0.818 175.493 176.300 0.019 0.000 1.077 42 D CA 0.125 54.103 54.000 -0.036 0.000 0.842 42 D CB 0.195 40.967 40.800 -0.047 0.000 0.947 42 D HN 0.094 nan 8.370 nan 0.000 0.509 43 F N 2.077 121.932 119.950 -0.160 0.000 2.444 43 F HA 0.314 4.836 4.527 -0.008 0.000 0.342 43 F C -0.423 175.237 175.800 -0.233 0.000 1.121 43 F CA -0.764 57.130 58.000 -0.176 0.000 0.997 43 F CB 1.293 40.190 39.000 -0.172 0.000 1.130 43 F HN -0.365 nan 8.300 nan 0.000 0.454 44 Q N 5.896 125.146 119.800 -0.917 0.000 2.400 44 Q HA 0.259 4.595 4.340 -0.007 0.000 0.255 44 Q C 0.983 176.297 176.000 -1.144 0.000 1.008 44 Q CA -0.249 55.073 55.803 -0.800 0.000 0.841 44 Q CB 1.754 30.130 28.738 -0.604 0.000 1.220 44 Q HN 0.703 nan 8.270 nan 0.000 0.474 45 V N 2.627 121.979 119.914 -0.937 0.000 2.287 45 V HA -0.351 3.765 4.120 -0.007 0.000 0.248 45 V C 1.353 177.240 176.094 -0.346 0.000 1.053 45 V CA 1.812 63.678 62.300 -0.724 0.000 1.027 45 V CB -0.541 31.118 31.823 -0.272 0.000 0.646 45 V HN 0.868 nan 8.190 nan 0.000 0.447 46 K N -0.867 119.402 120.400 -0.217 0.000 1.673 46 K HA -0.336 3.980 4.320 -0.007 0.000 0.127 46 K C 1.056 177.661 176.600 0.008 0.000 1.035 46 K CA 2.019 58.264 56.287 -0.070 0.000 0.314 46 K CB -1.312 31.167 32.500 -0.035 0.000 0.670 46 K HN 0.450 nan 8.250 nan 0.000 0.842 47 N N 1.261 119.996 118.700 0.058 0.000 2.336 47 N HA 0.035 4.771 4.740 -0.007 0.000 0.189 47 N C -0.138 175.461 175.510 0.147 0.000 1.113 47 N CA 0.292 53.400 53.050 0.097 0.000 0.858 47 N CB 0.308 38.861 38.487 0.109 0.000 0.970 47 N HN 0.207 nan 8.380 nan 0.000 0.471 48 S N 1.714 117.526 115.700 0.186 0.000 2.579 48 S HA 0.243 4.709 4.470 -0.007 0.000 0.275 48 S C 0.638 175.446 174.600 0.346 0.000 1.345 48 S CA -0.279 58.105 58.200 0.307 0.000 1.031 48 S CB 0.806 64.274 63.200 0.447 0.000 0.892 48 S HN 0.147 nan 8.310 nan 0.000 0.529 49 I N -0.264 120.499 120.570 0.322 0.000 2.433 49 I HA 0.461 4.627 4.170 -0.007 0.000 0.292 49 I C 0.228 176.389 176.117 0.074 0.000 1.001 49 I CA -0.690 60.734 61.300 0.206 0.000 1.119 49 I CB 1.112 39.170 38.000 0.097 0.000 1.289 49 I HN 0.551 nan 8.210 nan 0.000 0.438 50 E N 5.245 125.374 120.200 -0.119 0.000 2.415 50 E HA -0.025 4.321 4.350 -0.007 0.000 0.263 50 E C -0.441 175.995 176.600 -0.273 0.000 0.995 50 E CA 0.287 56.355 56.400 -0.554 0.000 0.915 50 E CB 0.714 30.185 29.700 -0.383 0.000 0.951 50 E HN 0.744 nan 8.360 nan 0.000 0.449 51 N N 3.230 121.756 118.700 -0.291 0.000 2.497 51 N HA 0.175 4.911 4.740 -0.007 0.000 0.284 51 N C -0.194 175.239 175.510 -0.128 0.000 1.459 51 N CA 0.453 53.416 53.050 -0.145 0.000 0.899 51 N CB 0.290 38.723 38.487 -0.090 0.000 1.316 51 N HN 0.739 nan 8.380 nan 0.000 0.500 52 G N 1.043 109.756 108.800 -0.145 0.000 2.631 52 G HA2 -0.175 3.781 3.960 -0.007 0.000 0.504 52 G HA3 -0.175 3.781 3.960 -0.007 0.000 0.504 52 G C -1.200 173.640 174.900 -0.099 0.000 1.306 52 G CA -0.839 44.201 45.100 -0.100 0.000 0.897 52 G HN 0.212 nan 8.290 nan 0.000 0.520 53 R N -0.076 120.386 120.500 -0.062 0.000 2.643 53 R HA 0.732 5.068 4.340 -0.007 0.000 0.272 53 R C -0.168 176.111 176.300 -0.035 0.000 0.995 53 R CA -0.686 55.387 56.100 -0.045 0.000 1.032 53 R CB 1.590 31.872 30.300 -0.030 0.000 1.126 53 R HN 0.797 nan 8.270 nan 0.000 0.505 54 Q N 1.322 121.107 119.800 -0.026 0.000 2.285 54 Q HA 0.321 4.657 4.340 -0.007 0.000 0.269 54 Q C -1.339 174.654 176.000 -0.011 0.000 1.030 54 Q CA -0.362 55.430 55.803 -0.019 0.000 0.788 54 Q CB 1.443 30.169 28.738 -0.020 0.000 1.266 54 Q HN 0.453 nan 8.270 nan 0.000 0.438 55 N N 4.011 122.706 118.700 -0.010 0.000 2.487 55 N HA 0.634 5.369 4.740 -0.007 0.000 0.292 55 N C -0.704 174.804 175.510 -0.004 0.000 1.108 55 N CA -0.209 52.838 53.050 -0.006 0.000 0.956 55 N CB 1.156 39.640 38.487 -0.005 0.000 1.176 55 N HN 0.737 nan 8.380 nan 0.000 0.484 56 M N 0.188 119.787 119.600 -0.001 0.000 2.531 56 M HA 0.559 5.035 4.480 -0.007 0.000 0.286 56 M C -1.842 174.459 176.300 0.002 0.000 1.232 56 M CA -0.862 54.439 55.300 0.000 0.000 0.877 56 M CB 2.212 34.813 32.600 0.002 0.000 1.726 56 M HN 0.099 nan 8.290 nan 0.000 0.463 57 I N 1.536 122.107 120.570 0.002 0.000 2.465 57 I HA 0.850 5.016 4.170 -0.007 0.000 0.291 57 I C 0.189 176.309 176.117 0.005 0.000 1.014 57 I CA -0.138 61.164 61.300 0.003 0.000 1.093 57 I CB 1.453 39.454 38.000 0.002 0.000 1.267 57 I HN 1.030 nan 8.210 nan 0.000 0.431 58 G N 3.853 112.656 108.800 0.005 0.000 3.022 58 G HA2 0.495 4.451 3.960 -0.007 0.000 0.284 58 G HA3 0.495 4.451 3.960 -0.007 0.000 0.284 58 G C 0.385 175.288 174.900 0.006 0.000 1.375 58 G CA -0.355 44.749 45.100 0.007 0.000 0.902 58 G HN 0.256 nan 8.290 nan 0.000 0.538 59 V N 0.517 120.435 119.914 0.007 0.000 2.759 59 V HA 0.075 4.191 4.120 -0.007 0.000 0.256 59 V C 2.379 178.476 176.094 0.005 0.000 1.080 59 V CA 2.231 64.535 62.300 0.006 0.000 1.101 59 V CB -0.039 31.788 31.823 0.007 0.000 0.698 59 V HN 0.835 nan 8.190 nan 0.000 0.477 60 G N -1.522 107.281 108.800 0.005 0.000 3.159 60 G HA2 0.544 4.500 3.960 -0.007 0.000 0.232 60 G HA3 0.544 4.500 3.960 -0.007 0.000 0.232 60 G C 0.516 175.418 174.900 0.004 0.000 1.116 60 G CA 0.661 45.764 45.100 0.004 0.000 0.767 60 G HN 0.820 nan 8.290 nan 0.000 0.547 61 G N -1.449 107.354 108.800 0.004 0.000 2.291 61 G HA2 0.493 4.449 3.960 -0.007 0.000 0.249 61 G HA3 0.493 4.449 3.960 -0.007 0.000 0.249 61 G C -0.302 174.600 174.900 0.003 0.000 1.340 61 G CA -0.011 45.090 45.100 0.003 0.000 1.017 61 G HN 0.910 nan 8.290 nan 0.000 0.470 62 G N -0.712 108.090 108.800 0.003 0.000 2.511 62 G HA2 0.731 4.687 3.960 -0.007 0.000 0.318 62 G HA3 0.731 4.687 3.960 -0.007 0.000 0.318 62 G C -1.111 173.791 174.900 0.003 0.000 1.210 62 G CA -0.398 44.703 45.100 0.003 0.000 0.969 62 G HN 0.507 nan 8.290 nan 0.000 0.484 63 K N -0.934 119.468 120.400 0.003 0.000 2.533 63 K HA 0.854 5.170 4.320 -0.007 0.000 0.272 63 K C -0.520 176.082 176.600 0.003 0.000 0.985 63 K CA -0.790 55.500 56.287 0.004 0.000 0.876 63 K CB 1.988 34.492 32.500 0.005 0.000 1.452 63 K HN 0.861 nan 8.250 nan 0.000 0.439 64 R N -0.121 120.381 120.500 0.003 0.000 2.670 64 R HA 0.848 5.184 4.340 -0.007 0.000 0.289 64 R C 0.083 176.386 176.300 0.005 0.000 0.965 64 R CA -0.258 55.843 56.100 0.002 0.000 0.899 64 R CB 1.541 31.842 30.300 0.001 0.000 1.173 64 R HN 0.802 nan 8.270 nan 0.000 0.456 65 G N -0.378 108.423 108.800 0.002 0.000 2.949 65 G HA2 0.625 4.581 3.960 -0.007 0.000 0.285 65 G HA3 0.625 4.581 3.960 -0.007 0.000 0.285 65 G C -0.966 173.936 174.900 0.003 0.000 1.395 65 G CA -0.262 44.843 45.100 0.009 0.000 0.901 65 G HN 0.691 nan 8.290 nan 0.000 0.519 66 T N 1.781 116.348 114.554 0.021 0.000 2.786 66 T HA 0.425 4.771 4.350 -0.007 0.000 0.283 66 T C -0.334 174.345 174.700 -0.035 0.000 0.992 66 T CA -0.664 61.429 62.100 -0.012 0.000 0.954 66 T CB 0.996 69.898 68.868 0.057 0.000 0.934 66 T HN 0.382 nan 8.240 nan 0.000 0.440 67 N N 2.117 120.738 118.700 -0.131 0.000 2.524 67 N HA 0.420 5.156 4.740 -0.007 0.000 0.283 67 N C -1.162 174.180 175.510 -0.280 0.000 1.142 67 N CA -0.157 52.826 53.050 -0.110 0.000 0.984 67 N CB 0.906 39.343 38.487 -0.084 0.000 1.155 67 N HN 0.535 nan 8.380 nan 0.000 0.467 68 Y N 0.067 120.337 120.300 -0.050 0.000 2.492 68 Y HA 0.500 5.047 4.550 -0.006 0.000 0.346 68 Y C 0.411 176.331 175.900 0.034 0.000 0.997 68 Y CA -0.989 57.122 58.100 0.018 0.000 1.025 68 Y CB 1.502 39.993 38.460 0.053 0.000 1.263 68 Y HN 0.377 nan 8.280 nan 0.000 0.454 69 I N -1.044 119.648 120.570 0.204 0.000 3.206 69 I HA 0.695 4.861 4.170 -0.007 0.000 0.313 69 I C -0.065 176.186 176.117 0.222 0.000 1.103 69 I CA -1.295 60.101 61.300 0.159 0.000 0.985 69 I CB 2.035 40.086 38.000 0.085 0.000 1.240 69 I HN 0.682 nan 8.210 nan 0.000 0.464 70 N N 0.789 119.620 118.700 0.218 0.000 2.758 70 N HA -0.132 4.604 4.740 -0.007 0.000 0.248 70 N C -1.391 174.339 175.510 0.366 0.000 1.076 70 N CA 0.680 53.908 53.050 0.296 0.000 0.696 70 N CB -0.969 37.642 38.487 0.207 0.000 0.979 70 N HN 0.539 nan 8.380 nan 0.000 0.550 71 V N 1.475 121.575 119.914 0.312 0.000 2.439 71 V HA 0.186 4.302 4.120 -0.007 0.000 0.282 71 V C 0.760 176.948 176.094 0.156 0.000 1.039 71 V CA -0.611 61.861 62.300 0.286 0.000 0.913 71 V CB 1.289 33.287 31.823 0.292 0.000 0.983 71 V HN 0.370 nan 8.190 nan 0.000 0.460 72 H N 5.744 124.784 119.070 -0.050 0.000 2.800 72 H HA 0.481 5.034 4.556 -0.006 0.000 0.291 72 H C -0.996 174.266 175.328 -0.111 0.000 1.076 72 H CA -0.636 55.204 56.048 -0.348 0.000 1.452 72 H CB 0.583 30.187 29.762 -0.263 0.000 1.461 72 H HN 0.476 nan 8.280 nan 0.000 0.488 73 L N 5.502 126.662 121.223 -0.106 0.000 2.349 73 L HA 0.327 4.663 4.340 -0.007 0.000 0.278 73 L C -0.458 176.404 176.870 -0.013 0.000 0.996 73 L CA -0.394 54.456 54.840 0.016 0.000 0.825 73 L CB 1.964 44.099 42.059 0.127 0.000 1.243 73 L HN 0.661 nan 8.230 nan 0.000 0.412 74 E N 4.096 124.259 120.200 -0.062 0.000 2.218 74 E HA 0.447 4.793 4.350 -0.007 0.000 0.263 74 E C -1.079 175.440 176.600 -0.134 0.000 0.879 74 E CA -0.697 55.628 56.400 -0.125 0.000 0.762 74 E CB 1.868 31.383 29.700 -0.308 0.000 1.166 74 E HN 0.518 nan 8.360 nan 0.000 0.415 75 I N 4.553 125.011 120.570 -0.186 0.000 2.452 75 I HA 0.196 4.362 4.170 -0.007 0.000 0.287 75 I C 0.214 176.198 176.117 -0.222 0.000 1.079 75 I CA -0.184 60.966 61.300 -0.250 0.000 1.387 75 I CB 0.367 38.133 38.000 -0.390 0.000 1.404 75 I HN 0.287 nan 8.210 nan 0.000 0.522 76 R N 4.939 125.316 120.500 -0.206 0.000 2.629 76 R HA 0.307 4.643 4.340 -0.007 0.000 0.277 76 R C -1.161 175.106 176.300 -0.054 0.000 1.637 76 R CA -0.450 55.506 56.100 -0.240 0.000 1.663 76 R CB 0.374 30.303 30.300 -0.618 0.000 1.228 76 R HN 0.546 nan 8.270 nan 0.000 0.632 77 D N -0.087 120.309 120.400 -0.006 0.000 2.787 77 D HA 0.208 4.844 4.640 -0.007 0.000 0.246 77 D C 0.897 177.242 176.300 0.075 0.000 1.150 77 D CA 0.048 54.096 54.000 0.079 0.000 0.864 77 D CB 1.778 42.676 40.800 0.163 0.000 1.481 77 D HN 0.321 nan 8.370 nan 0.000 0.509 78 E N 2.961 123.190 120.200 0.049 0.000 2.160 78 E HA -0.200 4.146 4.350 -0.007 0.000 0.195 78 E C 1.170 177.753 176.600 -0.029 0.000 0.991 78 E CA 1.240 57.645 56.400 0.008 0.000 0.810 78 E CB -0.583 29.118 29.700 0.001 0.000 0.742 78 E HN 0.541 nan 8.360 nan 0.000 0.466 79 N N -1.005 117.667 118.700 -0.047 0.000 2.461 79 N HA 0.071 4.806 4.740 -0.007 0.000 0.188 79 N C -0.738 174.461 175.510 -0.519 0.000 1.134 79 N CA 0.332 53.218 53.050 -0.275 0.000 0.878 79 N CB 0.256 38.520 38.487 -0.373 0.000 0.972 79 N HN 0.464 nan 8.380 nan 0.000 0.456 80 Y N 0.763 121.030 120.300 -0.055 0.000 2.545 80 Y HA 0.216 4.765 4.550 -0.002 0.000 0.348 80 Y C 0.031 175.884 175.900 -0.077 0.000 1.002 80 Y CA -1.391 56.666 58.100 -0.072 0.000 1.039 80 Y CB 1.227 39.623 38.460 -0.107 0.000 1.271 80 Y HN -0.171 nan 8.280 nan 0.000 0.467 81 K N 0.048 120.504 120.400 0.094 0.000 2.298 81 K HA 0.340 4.656 4.320 -0.007 0.000 0.280 81 K C -0.271 176.330 176.600 0.003 0.000 1.032 81 K CA -0.528 55.777 56.287 0.031 0.000 0.958 81 K CB 0.691 33.208 32.500 0.029 0.000 0.978 81 K HN 0.689 nan 8.250 nan 0.000 0.472 82 T N 1.331 115.872 114.554 -0.022 0.000 2.916 82 T HA 0.107 4.453 4.350 -0.007 0.000 0.303 82 T C -0.259 174.431 174.700 -0.018 0.000 1.025 82 T CA -0.437 61.630 62.100 -0.054 0.000 1.142 82 T CB 0.574 69.402 68.868 -0.067 0.000 0.947 82 T HN 0.711 nan 8.240 nan 0.000 0.544 83 Q N 0.776 120.569 119.800 -0.011 0.000 2.418 83 Q HA 0.560 4.896 4.340 -0.007 0.000 0.282 83 Q C -1.482 174.604 176.000 0.143 0.000 1.044 83 Q CA -1.046 54.818 55.803 0.101 0.000 0.813 83 Q CB 2.584 31.455 28.738 0.221 0.000 1.428 83 Q HN 0.929 nan 8.270 nan 0.000 0.402 84 C N 3.368 122.762 119.300 0.157 0.000 2.441 84 C HA 0.916 5.372 4.460 -0.007 0.000 0.318 84 C C -0.968 174.102 174.990 0.134 0.000 1.222 84 C CA -0.297 58.798 59.018 0.128 0.000 1.474 84 C CB -0.453 27.370 27.740 0.139 0.000 2.125 84 C HN 0.810 nan 8.230 nan 0.000 0.479 85 I N 1.218 121.816 120.570 0.046 0.000 3.095 85 I HA 0.719 4.885 4.170 -0.007 0.000 0.310 85 I C -1.766 174.284 176.117 -0.112 0.000 1.196 85 I CA -0.919 60.376 61.300 -0.008 0.000 0.985 85 I CB 2.083 39.931 38.000 -0.252 0.000 1.250 85 I HN 0.449 nan 8.210 nan 0.000 0.446 86 F N 2.091 122.061 119.950 0.032 0.000 2.402 86 F HA 0.798 5.322 4.527 -0.006 0.000 0.355 86 F C 0.739 176.536 175.800 -0.005 0.000 1.123 86 F CA -0.138 57.897 58.000 0.059 0.000 1.021 86 F CB 1.691 40.712 39.000 0.036 0.000 1.160 86 F HN 0.741 nan 8.300 nan 0.000 0.451 87 G N 2.538 111.381 108.800 0.070 0.000 3.217 87 G HA2 0.489 4.445 3.960 -0.007 0.000 0.213 87 G HA3 0.489 4.445 3.960 -0.007 0.000 0.213 87 G C -1.259 173.672 174.900 0.053 0.000 1.294 87 G CA -0.992 44.111 45.100 0.006 0.000 0.987 87 G HN 0.537 nan 8.290 nan 0.000 0.584 88 N N -1.463 117.243 118.700 0.010 0.000 2.335 88 N HA 0.633 5.369 4.740 -0.007 0.000 0.304 88 N C -1.108 174.402 175.510 0.001 0.000 1.135 88 N CA -0.727 52.340 53.050 0.028 0.000 0.817 88 N CB 2.941 41.431 38.487 0.005 0.000 1.294 88 N HN 0.555 nan 8.380 nan 0.000 0.497 89 V N -2.092 117.819 119.914 -0.006 0.000 3.012 89 V HA 0.651 4.767 4.120 -0.007 0.000 0.307 89 V C -1.073 174.982 176.094 -0.066 0.000 1.166 89 V CA -0.860 61.401 62.300 -0.066 0.000 0.974 89 V CB 1.220 32.935 31.823 -0.181 0.000 1.040 89 V HN 0.882 nan 8.190 nan 0.000 0.428 90 C N 3.909 123.175 119.300 -0.056 0.000 2.369 90 C HA 0.853 5.309 4.460 -0.007 0.000 0.322 90 C C -0.234 174.727 174.990 -0.048 0.000 1.258 90 C CA -0.098 58.902 59.018 -0.029 0.000 1.487 90 C CB 0.433 28.166 27.740 -0.013 0.000 2.165 90 C HN 0.972 nan 8.230 nan 0.000 0.483 91 V N 7.572 127.470 119.914 -0.026 0.000 2.427 91 V HA 0.371 4.487 4.120 -0.007 0.000 0.286 91 V C 0.072 176.176 176.094 0.017 0.000 1.034 91 V CA -0.356 61.926 62.300 -0.029 0.000 0.893 91 V CB 1.561 33.372 31.823 -0.020 0.000 0.982 91 V HN 0.767 nan 8.190 nan 0.000 0.452 92 L N 4.671 125.900 121.223 0.010 0.000 2.261 92 L HA 0.352 4.687 4.340 -0.007 0.000 0.289 92 L C 1.323 178.207 176.870 0.023 0.000 1.059 92 L CA -0.378 54.471 54.840 0.016 0.000 0.816 92 L CB 1.079 43.144 42.059 0.009 0.000 1.191 92 L HN 0.674 nan 8.230 nan 0.000 0.431 93 E N 1.690 121.908 120.200 0.029 0.000 2.338 93 E HA -0.161 4.185 4.350 -0.007 0.000 0.197 93 E C 0.915 177.528 176.600 0.021 0.000 1.007 93 E CA 0.765 57.185 56.400 0.033 0.000 0.849 93 E CB 0.109 29.831 29.700 0.037 0.000 0.774 93 E HN 0.719 nan 8.360 nan 0.000 0.506 94 D N -0.272 120.137 120.400 0.014 0.000 2.339 94 D HA -0.063 4.573 4.640 -0.007 0.000 0.217 94 D C 0.012 176.315 176.300 0.005 0.000 1.050 94 D CA -0.176 53.830 54.000 0.009 0.000 0.856 94 D CB -0.284 40.521 40.800 0.007 0.000 0.922 94 D HN -0.186 nan 8.370 nan 0.000 0.518 95 N N 0.223 118.926 118.700 0.005 0.000 2.721 95 N HA -0.201 4.535 4.740 -0.007 0.000 0.249 95 N C 0.642 176.150 175.510 -0.004 0.000 1.072 95 N CA 1.073 54.123 53.050 -0.002 0.000 0.710 95 N CB -1.801 36.683 38.487 -0.005 0.000 0.993 95 N HN 0.525 nan 8.380 nan 0.000 0.547 96 S N -1.926 113.773 115.700 -0.001 0.000 2.524 96 S HA 0.113 4.578 4.470 -0.007 0.000 0.216 96 S C 0.736 175.335 174.600 -0.002 0.000 0.987 96 S CA -0.351 57.848 58.200 -0.001 0.000 0.909 96 S CB 0.446 63.647 63.200 0.001 0.000 0.781 96 S HN 0.273 nan 8.310 nan 0.000 0.521 97 L N 2.801 124.022 121.223 -0.002 0.000 2.455 97 L HA 0.222 4.558 4.340 -0.007 0.000 0.272 97 L C 1.102 177.968 176.870 -0.008 0.000 1.174 97 L CA -0.196 54.643 54.840 -0.002 0.000 0.869 97 L CB -0.109 41.950 42.059 -0.000 0.000 1.130 97 L HN 0.112 nan 8.230 nan 0.000 0.474 98 I N 2.240 122.808 120.570 -0.004 0.000 2.252 98 I HA -0.099 4.067 4.170 -0.007 0.000 0.245 98 I C 0.769 176.878 176.117 -0.015 0.000 1.102 98 I CA 1.024 62.320 61.300 -0.007 0.000 1.385 98 I CB -0.714 37.285 38.000 -0.001 0.000 1.064 98 I HN 0.802 nan 8.210 nan 0.000 0.414 99 Q N -0.227 119.565 119.800 -0.012 0.000 2.386 99 Q HA 0.394 4.729 4.340 -0.007 0.000 0.274 99 Q C -2.767 173.221 176.000 -0.019 0.000 1.011 99 Q CA -1.409 54.379 55.803 -0.026 0.000 0.867 99 Q CB 2.792 31.525 28.738 -0.010 0.000 1.409 99 Q HN -0.173 nan 8.270 nan 0.000 0.395 100 P HA 0.101 nan 4.420 nan 0.000 0.265 100 P C -1.176 176.229 177.300 0.176 0.000 1.193 100 P CA 0.364 63.424 63.100 -0.068 0.000 0.765 100 P CB 0.395 31.773 31.700 -0.537 0.000 0.823 101 L N 3.273 124.685 121.223 0.315 0.000 2.356 101 L HA 0.460 4.796 4.340 -0.007 0.000 0.277 101 L C -0.320 176.714 176.870 0.274 0.000 0.996 101 L CA -1.032 53.972 54.840 0.272 0.000 0.822 101 L CB 1.649 43.785 42.059 0.127 0.000 1.256 101 L HN 0.210 nan 8.230 nan 0.000 0.413 102 L N 2.720 124.021 121.223 0.131 0.000 2.257 102 L HA 0.688 5.024 4.340 -0.007 0.000 0.290 102 L C 0.432 177.272 176.870 -0.051 0.000 1.044 102 L CA 0.316 55.060 54.840 -0.160 0.000 0.810 102 L CB 1.142 43.021 42.059 -0.300 0.000 1.193 102 L HN 0.612 nan 8.230 nan 0.000 0.425 103 G N 3.816 112.584 108.800 -0.053 0.000 2.568 103 G HA2 0.307 4.263 3.960 -0.007 0.000 0.293 103 G HA3 0.307 4.263 3.960 -0.007 0.000 0.293 103 G C 0.566 175.448 174.900 -0.029 0.000 1.347 103 G CA -0.573 44.513 45.100 -0.023 0.000 1.039 103 G HN 0.659 nan 8.290 nan 0.000 0.523 104 R N -0.198 120.291 120.500 -0.018 0.000 2.096 104 R HA -0.106 4.230 4.340 -0.007 0.000 0.235 104 R C 2.293 178.573 176.300 -0.033 0.000 1.127 104 R CA 1.686 57.776 56.100 -0.017 0.000 0.968 104 R CB -0.258 30.036 30.300 -0.010 0.000 0.861 104 R HN 0.724 nan 8.270 nan 0.000 0.440 105 D N 0.709 121.084 120.400 -0.041 0.000 2.133 105 D HA -0.230 4.406 4.640 -0.007 0.000 0.192 105 D C 1.173 177.419 176.300 -0.092 0.000 1.001 105 D CA 1.582 55.549 54.000 -0.056 0.000 0.844 105 D CB -0.629 40.141 40.800 -0.049 0.000 0.944 105 D HN 0.163 nan 8.370 nan 0.000 0.447 106 N N -0.577 118.054 118.700 -0.114 0.000 2.409 106 N HA 0.110 4.846 4.740 -0.007 0.000 0.174 106 N C 2.000 177.418 175.510 -0.153 0.000 1.037 106 N CA 0.264 53.192 53.050 -0.204 0.000 0.898 106 N CB -0.108 38.246 38.487 -0.222 0.000 1.010 106 N HN 0.279 nan 8.380 nan 0.000 0.445 107 M N 1.181 120.771 119.600 -0.017 0.000 2.159 107 M HA -0.090 4.386 4.480 -0.007 0.000 0.263 107 M C 2.189 178.512 176.300 0.038 0.000 1.063 107 M CA 1.257 56.599 55.300 0.071 0.000 1.110 107 M CB -0.446 32.178 32.600 0.039 0.000 1.374 107 M HN 0.154 nan 8.290 nan 0.000 0.411 108 I N -1.270 119.290 120.570 -0.017 0.000 2.226 108 I HA -0.274 3.892 4.170 -0.007 0.000 0.245 108 I C 1.927 178.022 176.117 -0.037 0.000 1.100 108 I CA 1.646 62.936 61.300 -0.017 0.000 1.374 108 I CB -0.679 37.306 38.000 -0.026 0.000 1.057 108 I HN 0.182 nan 8.210 nan 0.000 0.413 109 K N 0.371 120.697 120.400 -0.122 0.000 2.211 109 K HA -0.051 4.265 4.320 -0.007 0.000 0.203 109 K C 1.652 178.153 176.600 -0.164 0.000 1.050 109 K CA 1.336 57.509 56.287 -0.189 0.000 0.945 109 K CB -0.200 32.103 32.500 -0.327 0.000 0.732 109 K HN 0.286 nan 8.250 nan 0.000 0.451 110 F N 0.981 120.913 119.950 -0.029 0.000 2.797 110 F HA 0.081 4.605 4.527 -0.003 0.000 0.302 110 F C 0.604 176.395 175.800 -0.014 0.000 1.130 110 F CA -0.168 57.813 58.000 -0.032 0.000 1.387 110 F CB -0.654 38.306 39.000 -0.067 0.000 1.107 110 F HN 0.163 nan 8.300 nan 0.000 0.577 111 N N 1.244 120.027 118.700 0.138 0.000 2.738 111 N HA -0.231 4.505 4.740 -0.007 0.000 0.249 111 N C -0.403 175.162 175.510 0.093 0.000 1.047 111 N CA -0.116 52.988 53.050 0.090 0.000 0.707 111 N CB -1.011 37.522 38.487 0.076 0.000 0.937 111 N HN 0.185 nan 8.380 nan 0.000 0.545 112 I N 1.165 121.794 120.570 0.098 0.000 2.428 112 I HA 0.280 4.446 4.170 -0.007 0.000 0.289 112 I C 0.780 176.930 176.117 0.056 0.000 1.019 112 I CA -0.024 61.322 61.300 0.077 0.000 1.351 112 I CB 1.127 39.167 38.000 0.066 0.000 1.412 112 I HN 0.166 nan 8.210 nan 0.000 0.513 113 R N 4.960 125.491 120.500 0.051 0.000 2.867 113 R HA 0.684 5.020 4.340 -0.007 0.000 0.268 113 R C -1.434 174.887 176.300 0.036 0.000 1.014 113 R CA -0.767 55.356 56.100 0.039 0.000 0.946 113 R CB 1.744 32.065 30.300 0.034 0.000 1.208 113 R HN 0.451 nan 8.270 nan 0.000 0.477 114 L N 1.195 122.435 121.223 0.028 0.000 2.309 114 L HA 0.647 4.983 4.340 -0.007 0.000 0.282 114 L C -0.848 176.036 176.870 0.022 0.000 1.036 114 L CA -0.887 53.968 54.840 0.026 0.000 0.806 114 L CB 1.767 43.839 42.059 0.022 0.000 1.220 114 L HN 0.247 nan 8.230 nan 0.000 0.429 115 V N 4.247 124.173 119.914 0.022 0.000 2.789 115 V HA 0.537 4.653 4.120 -0.007 0.000 0.311 115 V C -0.226 175.877 176.094 0.015 0.000 1.073 115 V CA -0.441 61.869 62.300 0.017 0.000 0.921 115 V CB 2.184 34.017 31.823 0.018 0.000 1.009 115 V HN 0.768 nan 8.190 nan 0.000 0.426 116 M N 0.000 119.607 119.600 0.012 0.000 2.572 116 M HA 0.000 4.476 4.480 -0.007 0.000 0.227 116 M CA 0.000 55.306 55.300 0.010 0.000 0.988 116 M CB 0.000 32.606 32.600 0.010 0.000 1.302 116 M HN 0.000 nan 8.290 nan 0.000 0.411