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 1b11_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 0.000 176.102 176.094 0.013 0.000 1.182 4 V CA 0.000 62.308 62.300 0.013 0.000 1.235 4 V CB 0.000 31.835 31.823 0.020 0.000 1.184 5 G N 5.520 114.326 108.800 0.008 0.000 2.752 5 G HA2 -0.294 3.661 3.960 -0.007 0.000 0.349 5 G HA3 -0.294 3.661 3.960 -0.007 0.000 0.349 5 G C 0.587 175.478 174.900 -0.015 0.000 1.181 5 G CA 1.080 46.182 45.100 0.004 0.000 0.949 5 G HN 1.876 nan 8.290 nan 0.000 0.562 6 T N 1.306 115.852 114.554 -0.013 0.000 2.797 6 T HA 0.626 4.972 4.350 -0.007 0.000 0.279 6 T C -0.326 174.352 174.700 -0.037 0.000 0.991 6 T CA 0.360 62.419 62.100 -0.068 0.000 0.979 6 T CB 1.545 70.317 68.868 -0.160 0.000 0.943 6 T HN 0.537 nan 8.240 nan 0.000 0.444 7 T N 3.330 117.850 114.554 -0.056 0.000 2.792 7 T HA 0.518 4.864 4.350 -0.007 0.000 0.280 7 T C -0.326 174.354 174.700 -0.033 0.000 0.990 7 T CA -0.508 61.579 62.100 -0.021 0.000 0.960 7 T CB 1.238 70.098 68.868 -0.014 0.000 0.939 7 T HN 0.480 nan 8.240 nan 0.000 0.439 8 T N 3.268 117.828 114.554 0.010 0.000 2.791 8 T HA 0.508 4.853 4.350 -0.007 0.000 0.288 8 T C 0.602 175.317 174.700 0.026 0.000 0.999 8 T CA -0.822 61.290 62.100 0.019 0.000 0.952 8 T CB 0.993 69.918 68.868 0.095 0.000 0.938 8 T HN 0.747 nan 8.240 nan 0.000 0.444 9 T N 1.025 115.586 114.554 0.012 0.000 2.874 9 T HA 0.510 4.855 4.350 -0.007 0.000 0.281 9 T C 0.837 175.550 174.700 0.022 0.000 0.994 9 T CA -0.877 61.231 62.100 0.015 0.000 1.015 9 T CB 0.610 69.481 68.868 0.006 0.000 1.028 9 T HN 0.440 nan 8.240 nan 0.000 0.523 10 L N 1.128 122.363 121.223 0.020 0.000 2.818 10 L HA 0.199 4.535 4.340 -0.007 0.000 0.243 10 L C 2.415 179.296 176.870 0.018 0.000 1.185 10 L CA -0.222 54.632 54.840 0.023 0.000 0.988 10 L CB -0.227 41.846 42.059 0.023 0.000 1.292 10 L HN 0.838 nan 8.230 nan 0.000 0.519 11 E N 1.264 121.472 120.200 0.014 0.000 2.338 11 E HA -0.141 4.205 4.350 -0.007 0.000 0.197 11 E C -0.007 176.600 176.600 0.013 0.000 1.007 11 E CA 0.731 57.138 56.400 0.011 0.000 0.849 11 E CB 0.009 29.714 29.700 0.008 0.000 0.774 11 E HN 0.350 nan 8.360 nan 0.000 0.506 12 K N 0.397 120.807 120.400 0.017 0.000 2.350 12 K HA 0.472 4.788 4.320 -0.007 0.000 0.241 12 K C -0.462 176.154 176.600 0.025 0.000 0.994 12 K CA -1.012 55.286 56.287 0.018 0.000 0.839 12 K CB 0.839 33.349 32.500 0.017 0.000 1.244 12 K HN -0.206 nan 8.250 nan 0.000 0.443 13 R N 1.730 122.244 120.500 0.025 0.000 2.504 13 R HA 0.062 4.398 4.340 -0.007 0.000 0.291 13 R C -1.876 174.450 176.300 0.042 0.000 0.974 13 R CA -0.993 55.125 56.100 0.030 0.000 1.077 13 R CB -0.329 29.986 30.300 0.025 0.000 0.926 13 R HN 0.501 nan 8.270 nan 0.000 0.407 14 P HA 0.103 nan 4.420 nan 0.000 0.277 14 P C -0.995 176.348 177.300 0.072 0.000 1.354 14 P CA 0.049 63.192 63.100 0.071 0.000 0.891 14 P CB 0.748 32.489 31.700 0.070 0.000 1.058 15 E N 2.581 122.832 120.200 0.084 0.000 2.235 15 E HA 0.720 5.066 4.350 -0.007 0.000 0.265 15 E C -0.578 176.077 176.600 0.093 0.000 0.940 15 E CA -1.049 55.398 56.400 0.079 0.000 0.819 15 E CB 2.274 32.010 29.700 0.061 0.000 1.206 15 E HN 0.368 nan 8.360 nan 0.000 0.409 16 I N 1.873 122.483 120.570 0.067 0.000 2.722 16 I HA 0.170 4.336 4.170 -0.007 0.000 0.292 16 I C -1.799 174.361 176.117 0.073 0.000 1.267 16 I CA -0.840 60.473 61.300 0.022 0.000 1.036 16 I CB 1.442 39.310 38.000 -0.218 0.000 1.281 16 I HN 0.344 nan 8.210 nan 0.000 0.423 17 L N 8.346 129.612 121.223 0.071 0.000 2.278 17 L HA 0.555 4.891 4.340 -0.007 0.000 0.287 17 L C -0.958 175.979 176.870 0.113 0.000 1.072 17 L CA -0.049 54.846 54.840 0.091 0.000 0.819 17 L CB 0.760 42.872 42.059 0.088 0.000 1.176 17 L HN 0.495 nan 8.230 nan 0.000 0.435 18 I N 4.936 125.611 120.570 0.175 0.000 2.498 18 I HA 0.255 4.420 4.170 -0.007 0.000 0.290 18 I C -0.804 175.454 176.117 0.234 0.000 1.032 18 I CA -0.648 60.770 61.300 0.196 0.000 1.073 18 I CB 2.118 40.191 38.000 0.121 0.000 1.251 18 I HN 0.318 nan 8.210 nan 0.000 0.426 19 F N 5.460 125.426 119.950 0.026 0.000 2.445 19 F HA 0.268 4.789 4.527 -0.009 0.000 0.359 19 F C 0.316 176.142 175.800 0.044 0.000 1.101 19 F CA -0.382 57.635 58.000 0.028 0.000 1.177 19 F CB 1.064 40.035 39.000 -0.048 0.000 1.110 19 F HN 0.007 nan 8.300 nan 0.000 0.522 20 V N 5.006 125.063 119.914 0.238 0.000 2.311 20 V HA 0.218 4.334 4.120 -0.007 0.000 0.275 20 V C 0.020 176.272 176.094 0.263 0.000 1.022 20 V CA -1.003 61.450 62.300 0.255 0.000 0.830 20 V CB 0.675 32.696 31.823 0.331 0.000 1.012 20 V HN 0.815 nan 8.190 nan 0.000 0.452 21 N N 4.279 123.123 118.700 0.240 0.000 2.721 21 N HA -0.220 4.515 4.740 -0.007 0.000 0.249 21 N C 1.177 176.880 175.510 0.322 0.000 1.072 21 N CA 1.691 54.900 53.050 0.265 0.000 0.710 21 N CB -1.084 37.486 38.487 0.138 0.000 0.993 21 N HN 1.428 nan 8.380 nan 0.000 0.547 22 G N -2.861 106.121 108.800 0.303 0.000 2.176 22 G HA2 -0.322 3.633 3.960 -0.007 0.000 0.232 22 G HA3 -0.322 3.633 3.960 -0.007 0.000 0.232 22 G C -0.353 174.584 174.900 0.062 0.000 0.986 22 G CA 0.293 45.529 45.100 0.227 0.000 0.643 22 G HN 0.408 nan 8.290 nan 0.000 0.522 23 Y N 1.291 121.637 120.300 0.076 0.000 2.393 23 Y HA 0.568 5.113 4.550 -0.007 0.000 0.341 23 Y C -2.052 173.600 175.900 -0.412 0.000 0.988 23 Y CA -2.546 55.477 58.100 -0.128 0.000 1.078 23 Y CB 2.260 40.669 38.460 -0.086 0.000 1.203 23 Y HN -0.048 nan 8.280 nan 0.000 0.453 24 P HA 0.207 nan 4.420 nan 0.000 0.282 24 P C -0.791 176.322 177.300 -0.311 0.000 1.262 24 P CA 0.303 62.917 63.100 -0.810 0.000 0.773 24 P CB 0.986 32.189 31.700 -0.829 0.000 0.879 25 I N 2.842 123.291 120.570 -0.202 0.000 2.533 25 I HA 0.322 4.488 4.170 -0.007 0.000 0.290 25 I C 0.349 176.384 176.117 -0.136 0.000 1.056 25 I CA -1.079 60.102 61.300 -0.198 0.000 1.057 25 I CB 2.227 40.043 38.000 -0.308 0.000 1.240 25 I HN 0.277 nan 8.210 nan 0.000 0.423 26 K N 5.669 125.964 120.400 -0.174 0.000 2.267 26 K HA 0.487 4.803 4.320 -0.007 0.000 0.282 26 K C -1.213 175.319 176.600 -0.114 0.000 1.078 26 K CA -0.016 56.232 56.287 -0.064 0.000 0.903 26 K CB 0.407 32.879 32.500 -0.047 0.000 1.111 26 K HN 0.218 nan 8.250 nan 0.000 0.475 27 F N 3.445 123.375 119.950 -0.033 0.000 2.399 27 F HA 0.353 4.875 4.527 -0.009 0.000 0.328 27 F C -0.007 175.778 175.800 -0.025 0.000 1.084 27 F CA -1.076 56.908 58.000 -0.027 0.000 1.053 27 F CB 0.914 39.898 39.000 -0.027 0.000 1.209 27 F HN 0.287 nan 8.300 nan 0.000 0.502 28 L N 3.603 124.942 121.223 0.193 0.000 2.290 28 L HA 0.391 4.727 4.340 -0.007 0.000 0.284 28 L C -0.799 176.136 176.870 0.107 0.000 1.078 28 L CA -0.178 54.730 54.840 0.112 0.000 0.815 28 L CB 0.334 42.436 42.059 0.072 0.000 1.162 28 L HN 0.416 nan 8.230 nan 0.000 0.435 29 L N 5.363 126.622 121.223 0.059 0.000 2.456 29 L HA 0.220 4.556 4.340 -0.007 0.000 0.277 29 L C -0.274 176.616 176.870 0.033 0.000 1.124 29 L CA 0.180 55.034 54.840 0.024 0.000 0.880 29 L CB 0.127 42.184 42.059 -0.004 0.000 1.192 29 L HN 0.612 nan 8.230 nan 0.000 0.463 30 D N 1.797 122.215 120.400 0.032 0.000 2.404 30 D HA 0.085 4.721 4.640 -0.007 0.000 0.267 30 D C 1.203 177.516 176.300 0.022 0.000 1.194 30 D CA -0.364 53.655 54.000 0.031 0.000 0.910 30 D CB 1.191 42.016 40.800 0.042 0.000 1.090 30 D HN 0.562 nan 8.370 nan 0.000 0.511 31 T N -0.610 113.956 114.554 0.019 0.000 3.051 31 T HA 0.004 4.350 4.350 -0.007 0.000 0.269 31 T C 1.626 176.334 174.700 0.013 0.000 1.127 31 T CA 0.721 62.831 62.100 0.015 0.000 1.107 31 T CB 0.086 68.963 68.868 0.016 0.000 0.898 31 T HN 0.276 nan 8.240 nan 0.000 0.517 32 G N 0.374 109.183 108.800 0.015 0.000 3.042 32 G HA2 0.529 4.485 3.960 -0.007 0.000 0.212 32 G HA3 0.529 4.485 3.960 -0.007 0.000 0.212 32 G C 0.389 175.296 174.900 0.013 0.000 1.166 32 G CA 0.006 45.114 45.100 0.013 0.000 0.767 32 G HN 0.801 nan 8.290 nan 0.000 0.546 33 A N 0.388 123.217 122.820 0.015 0.000 2.288 33 A HA 0.527 4.843 4.320 -0.007 0.000 0.320 33 A C 0.672 178.262 177.584 0.008 0.000 1.217 33 A CA -0.508 51.538 52.037 0.014 0.000 0.840 33 A CB 0.880 19.893 19.000 0.023 0.000 1.179 33 A HN 0.057 nan 8.150 nan 0.000 0.504 34 D N 1.183 121.586 120.400 0.005 0.000 2.178 34 D HA -0.024 4.612 4.640 -0.007 0.000 0.202 34 D C 0.774 177.072 176.300 -0.003 0.000 0.974 34 D CA 1.762 55.762 54.000 0.000 0.000 0.841 34 D CB -0.014 40.785 40.800 -0.001 0.000 0.953 34 D HN 0.744 nan 8.370 nan 0.000 0.478 35 I N -3.025 117.546 120.570 0.001 0.000 2.934 35 I HA 0.353 4.519 4.170 -0.007 0.000 0.306 35 I C -0.431 175.691 176.117 0.010 0.000 1.110 35 I CA -0.946 60.354 61.300 -0.001 0.000 1.019 35 I CB 2.248 40.247 38.000 -0.001 0.000 1.227 35 I HN -0.456 nan 8.210 nan 0.000 0.434 36 T N 5.391 119.949 114.554 0.007 0.000 2.761 36 T HA 0.614 4.960 4.350 -0.007 0.000 0.296 36 T C -0.117 174.621 174.700 0.064 0.000 0.934 36 T CA -0.113 62.007 62.100 0.035 0.000 1.091 36 T CB 0.148 69.008 68.868 -0.012 0.000 0.896 36 T HN 0.555 nan 8.240 nan 0.000 0.515 37 I N 2.440 123.074 120.570 0.107 0.000 2.689 37 I HA 0.884 5.050 4.170 -0.007 0.000 0.299 37 I C -0.927 175.230 176.117 0.067 0.000 1.059 37 I CA -1.465 59.871 61.300 0.059 0.000 1.055 37 I CB 2.062 40.079 38.000 0.029 0.000 1.243 37 I HN 0.618 nan 8.210 nan 0.000 0.425 38 L N 1.377 122.596 121.223 -0.007 0.000 2.600 38 L HA 0.673 5.009 4.340 -0.007 0.000 0.257 38 L C -1.477 175.358 176.870 -0.057 0.000 1.048 38 L CA -0.939 53.870 54.840 -0.051 0.000 0.869 38 L CB 2.076 44.092 42.059 -0.072 0.000 1.482 38 L HN 0.553 nan 8.230 nan 0.000 0.408 39 N N 0.961 119.628 118.700 -0.056 0.000 2.530 39 N HA 0.178 4.914 4.740 -0.007 0.000 0.277 39 N C 0.567 176.076 175.510 -0.002 0.000 1.168 39 N CA -0.443 52.588 53.050 -0.031 0.000 0.979 39 N CB 1.708 40.174 38.487 -0.035 0.000 1.141 39 N HN 0.674 nan 8.380 nan 0.000 0.459 40 R N 2.787 123.297 120.500 0.017 0.000 2.103 40 R HA -0.197 4.139 4.340 -0.007 0.000 0.242 40 R C 1.902 178.228 176.300 0.042 0.000 1.142 40 R CA 1.935 58.070 56.100 0.058 0.000 0.960 40 R CB -0.250 30.081 30.300 0.051 0.000 0.858 40 R HN 0.713 nan 8.270 nan 0.000 0.439 41 R N -0.421 120.079 120.500 0.001 0.000 2.105 41 R HA -0.088 4.248 4.340 -0.007 0.000 0.239 41 R C 1.010 177.278 176.300 -0.053 0.000 1.135 41 R CA 1.827 57.909 56.100 -0.030 0.000 0.967 41 R CB -0.634 29.645 30.300 -0.035 0.000 0.861 41 R HN 0.230 nan 8.270 nan 0.000 0.442 42 D N -0.316 120.065 120.400 -0.032 0.000 2.349 42 D HA 0.009 4.645 4.640 -0.007 0.000 0.224 42 D C -0.568 175.729 176.300 -0.004 0.000 1.029 42 D CA 0.464 54.434 54.000 -0.051 0.000 0.879 42 D CB 0.087 40.846 40.800 -0.068 0.000 0.906 42 D HN 0.093 nan 8.370 nan 0.000 0.528 43 F N 2.117 121.963 119.950 -0.172 0.000 2.427 43 F HA 0.271 4.793 4.527 -0.008 0.000 0.346 43 F C -0.464 175.196 175.800 -0.235 0.000 1.120 43 F CA -0.868 57.020 58.000 -0.186 0.000 1.033 43 F CB 1.109 40.002 39.000 -0.177 0.000 1.126 43 F HN -0.348 nan 8.300 nan 0.000 0.462 44 Q N 5.894 125.169 119.800 -0.876 0.000 2.347 44 Q HA 0.279 4.614 4.340 -0.007 0.000 0.262 44 Q C 0.843 176.191 176.000 -1.086 0.000 0.980 44 Q CA -0.338 54.985 55.803 -0.800 0.000 0.867 44 Q CB 1.721 30.098 28.738 -0.602 0.000 1.242 44 Q HN 0.674 nan 8.270 nan 0.000 0.453 45 V N 2.440 121.824 119.914 -0.884 0.000 2.358 45 V HA -0.291 3.825 4.120 -0.007 0.000 0.246 45 V C 1.245 177.161 176.094 -0.297 0.000 1.047 45 V CA 1.698 63.569 62.300 -0.715 0.000 1.035 45 V CB -0.530 31.128 31.823 -0.275 0.000 0.658 45 V HN 0.869 nan 8.190 nan 0.000 0.452 46 K N -0.387 119.904 120.400 -0.180 0.000 1.673 46 K HA -0.376 3.940 4.320 -0.007 0.000 0.127 46 K C 0.964 177.575 176.600 0.018 0.000 1.035 46 K CA 2.591 58.852 56.287 -0.042 0.000 0.314 46 K CB -1.238 31.265 32.500 0.006 0.000 0.670 46 K HN 0.523 nan 8.250 nan 0.000 0.842 47 N N -0.034 118.703 118.700 0.061 0.000 2.412 47 N HA 0.100 4.835 4.740 -0.007 0.000 0.184 47 N C -0.530 175.059 175.510 0.132 0.000 1.101 47 N CA 0.047 53.147 53.050 0.084 0.000 0.881 47 N CB 0.401 38.936 38.487 0.080 0.000 0.969 47 N HN 0.157 nan 8.380 nan 0.000 0.459 48 S N 0.734 116.537 115.700 0.172 0.000 2.580 48 S HA 0.197 4.663 4.470 -0.007 0.000 0.266 48 S C 0.237 175.031 174.600 0.323 0.000 1.354 48 S CA -0.015 58.355 58.200 0.283 0.000 1.008 48 S CB 0.730 64.166 63.200 0.393 0.000 0.898 48 S HN 0.101 nan 8.310 nan 0.000 0.555 49 I N 1.173 121.935 120.570 0.320 0.000 2.433 49 I HA 0.287 4.452 4.170 -0.007 0.000 0.292 49 I C 0.505 176.678 176.117 0.093 0.000 1.001 49 I CA -0.472 60.948 61.300 0.200 0.000 1.119 49 I CB 1.324 39.385 38.000 0.101 0.000 1.289 49 I HN 0.533 nan 8.210 nan 0.000 0.438 50 E N 5.277 125.435 120.200 -0.070 0.000 2.415 50 E HA 0.013 4.359 4.350 -0.007 0.000 0.262 50 E C -0.390 176.054 176.600 -0.259 0.000 1.038 50 E CA 0.372 56.506 56.400 -0.443 0.000 0.921 50 E CB 0.658 30.175 29.700 -0.304 0.000 0.950 50 E HN 0.642 nan 8.360 nan 0.000 0.438 51 N N 2.132 120.653 118.700 -0.298 0.000 2.475 51 N HA 0.168 4.904 4.740 -0.007 0.000 0.272 51 N C -0.277 175.158 175.510 -0.126 0.000 1.482 51 N CA 0.449 53.411 53.050 -0.147 0.000 0.863 51 N CB 0.407 38.839 38.487 -0.093 0.000 1.400 51 N HN 0.728 nan 8.380 nan 0.000 0.489 52 G N 1.191 109.906 108.800 -0.142 0.000 2.660 52 G HA2 -0.186 3.770 3.960 -0.007 0.000 0.247 52 G HA3 -0.186 3.770 3.960 -0.007 0.000 0.247 52 G C -1.215 173.632 174.900 -0.089 0.000 1.328 52 G CA -0.826 44.217 45.100 -0.095 0.000 0.884 52 G HN 0.202 nan 8.290 nan 0.000 0.531 53 R N -0.176 120.292 120.500 -0.055 0.000 2.787 53 R HA 0.721 5.057 4.340 -0.007 0.000 0.271 53 R C -0.127 176.156 176.300 -0.029 0.000 0.993 53 R CA -0.741 55.335 56.100 -0.039 0.000 0.993 53 R CB 1.771 32.055 30.300 -0.025 0.000 1.155 53 R HN 0.823 nan 8.270 nan 0.000 0.486 54 Q N 1.122 120.909 119.800 -0.021 0.000 2.331 54 Q HA 0.342 4.678 4.340 -0.007 0.000 0.272 54 Q C -1.391 174.603 176.000 -0.010 0.000 1.062 54 Q CA -0.634 55.160 55.803 -0.016 0.000 0.806 54 Q CB 2.048 30.776 28.738 -0.016 0.000 1.312 54 Q HN 0.467 nan 8.270 nan 0.000 0.431 55 N N 2.469 121.164 118.700 -0.008 0.000 2.508 55 N HA 0.579 5.315 4.740 -0.007 0.000 0.285 55 N C -0.831 174.677 175.510 -0.004 0.000 1.144 55 N CA -0.219 52.828 53.050 -0.005 0.000 0.978 55 N CB 1.060 39.545 38.487 -0.005 0.000 1.180 55 N HN 0.586 nan 8.380 nan 0.000 0.484 56 M N 0.471 120.070 119.600 -0.002 0.000 2.593 56 M HA 0.603 5.079 4.480 -0.007 0.000 0.290 56 M C -1.609 174.691 176.300 0.000 0.000 1.244 56 M CA -0.822 54.477 55.300 -0.001 0.000 0.857 56 M CB 2.316 34.917 32.600 0.001 0.000 1.738 56 M HN 0.361 nan 8.290 nan 0.000 0.461 57 I N 1.156 121.727 120.570 0.001 0.000 2.582 57 I HA 0.870 5.036 4.170 -0.007 0.000 0.292 57 I C -1.161 174.958 176.117 0.003 0.000 1.066 57 I CA -0.061 61.240 61.300 0.001 0.000 1.053 57 I CB 2.250 40.250 38.000 0.001 0.000 1.241 57 I HN 1.019 nan 8.210 nan 0.000 0.421 58 G N 5.305 114.107 108.800 0.003 0.000 2.949 58 G HA2 0.551 4.507 3.960 -0.007 0.000 0.285 58 G HA3 0.551 4.507 3.960 -0.007 0.000 0.285 58 G C -0.703 174.199 174.900 0.003 0.000 1.395 58 G CA -0.460 44.642 45.100 0.004 0.000 0.901 58 G HN 0.686 nan 8.290 nan 0.000 0.519 59 V N -0.753 119.163 119.914 0.003 0.000 2.763 59 V HA 0.516 4.631 4.120 -0.007 0.000 0.306 59 V C 1.381 177.477 176.094 0.002 0.000 1.059 59 V CA 1.360 63.661 62.300 0.003 0.000 1.138 59 V CB 0.499 32.324 31.823 0.003 0.000 0.940 59 V HN 2.699 nan 8.190 nan 0.000 0.489 60 G N 2.678 111.479 108.800 0.002 0.000 2.812 60 G HA2 0.092 4.048 3.960 -0.007 0.000 0.219 60 G HA3 0.092 4.048 3.960 -0.007 0.000 0.219 60 G C 1.077 175.978 174.900 0.001 0.000 1.275 60 G CA 0.354 45.455 45.100 0.001 0.000 0.769 60 G HN 2.404 nan 8.290 nan 0.000 0.527 61 G N -1.225 107.575 108.800 0.001 0.000 2.565 61 G HA2 0.717 4.673 3.960 -0.007 0.000 0.142 61 G HA3 0.717 4.673 3.960 -0.007 0.000 0.142 61 G C 0.009 174.909 174.900 0.001 0.000 1.181 61 G CA 1.051 46.152 45.100 0.001 0.000 1.066 61 G HN 1.844 nan 8.290 nan 0.000 0.530 62 G N -0.917 107.884 108.800 0.000 0.000 2.730 62 G HA2 0.697 4.653 3.960 -0.007 0.000 0.289 62 G HA3 0.697 4.653 3.960 -0.007 0.000 0.289 62 G C -1.500 173.400 174.900 0.000 0.000 1.341 62 G CA -0.450 44.650 45.100 0.000 0.000 0.932 62 G HN 0.479 nan 8.290 nan 0.000 0.481 63 K N -0.253 120.147 120.400 0.000 0.000 2.555 63 K HA 0.440 4.756 4.320 -0.007 0.000 0.279 63 K C -1.111 175.489 176.600 -0.000 0.000 0.986 63 K CA -0.869 55.418 56.287 0.000 0.000 0.880 63 K CB 2.937 35.438 32.500 0.001 0.000 1.474 63 K HN 0.411 nan 8.250 nan 0.000 0.433 64 R N 0.181 120.682 120.500 0.001 0.000 2.514 64 R HA 0.647 4.983 4.340 -0.007 0.000 0.301 64 R C -0.281 176.020 176.300 0.002 0.000 0.962 64 R CA -0.534 55.566 56.100 0.000 0.000 0.882 64 R CB 1.972 32.272 30.300 -0.000 0.000 1.143 64 R HN 0.859 nan 8.270 nan 0.000 0.452 65 G N 0.302 109.102 108.800 0.001 0.000 2.798 65 G HA2 0.391 4.347 3.960 -0.007 0.000 0.286 65 G HA3 0.391 4.347 3.960 -0.007 0.000 0.286 65 G C -1.234 173.670 174.900 0.005 0.000 1.389 65 G CA -0.302 44.802 45.100 0.007 0.000 0.894 65 G HN 0.363 nan 8.290 nan 0.000 0.488 66 T N 1.828 116.397 114.554 0.025 0.000 2.771 66 T HA 0.387 4.733 4.350 -0.007 0.000 0.281 66 T C -0.111 174.592 174.700 0.005 0.000 0.982 66 T CA -0.629 61.477 62.100 0.008 0.000 0.978 66 T CB 0.913 69.823 68.868 0.070 0.000 0.930 66 T HN 0.354 nan 8.240 nan 0.000 0.447 67 N N 2.207 120.855 118.700 -0.088 0.000 2.530 67 N HA 0.330 5.066 4.740 -0.007 0.000 0.273 67 N C -1.138 174.244 175.510 -0.214 0.000 1.173 67 N CA 0.015 53.020 53.050 -0.075 0.000 0.967 67 N CB 0.585 39.029 38.487 -0.072 0.000 1.109 67 N HN 0.541 nan 8.380 nan 0.000 0.453 68 Y N 1.026 121.304 120.300 -0.036 0.000 2.477 68 Y HA 0.455 5.001 4.550 -0.007 0.000 0.347 68 Y C 0.502 176.428 175.900 0.044 0.000 0.981 68 Y CA -1.049 57.069 58.100 0.030 0.000 1.033 68 Y CB 1.548 40.054 38.460 0.077 0.000 1.245 68 Y HN 0.293 nan 8.280 nan 0.000 0.455 69 I N -0.041 120.654 120.570 0.209 0.000 3.067 69 I HA 0.574 4.740 4.170 -0.007 0.000 0.312 69 I C -0.021 176.224 176.117 0.213 0.000 1.073 69 I CA -1.295 60.102 61.300 0.162 0.000 1.016 69 I CB 1.738 39.791 38.000 0.088 0.000 1.227 69 I HN 0.867 nan 8.210 nan 0.000 0.456 70 N N 1.166 119.989 118.700 0.205 0.000 2.756 70 N HA -0.120 4.616 4.740 -0.007 0.000 0.248 70 N C -1.399 174.338 175.510 0.378 0.000 1.062 70 N CA 0.639 53.849 53.050 0.267 0.000 0.696 70 N CB -1.047 37.536 38.487 0.160 0.000 0.946 70 N HN 0.517 nan 8.380 nan 0.000 0.548 71 V N 1.558 121.680 119.914 0.347 0.000 2.407 71 V HA 0.148 4.264 4.120 -0.007 0.000 0.278 71 V C 0.799 177.049 176.094 0.260 0.000 1.037 71 V CA -0.600 61.898 62.300 0.331 0.000 0.900 71 V CB 1.236 33.231 31.823 0.288 0.000 0.983 71 V HN 0.337 nan 8.190 nan 0.000 0.459 72 H N 6.091 125.217 119.070 0.094 0.000 2.878 72 H HA 0.422 4.975 4.556 -0.006 0.000 0.290 72 H C -1.051 174.208 175.328 -0.114 0.000 1.065 72 H CA -0.472 55.426 56.048 -0.250 0.000 1.477 72 H CB 0.527 30.237 29.762 -0.087 0.000 1.484 72 H HN 0.489 nan 8.280 nan 0.000 0.504 73 L N 5.534 126.553 121.223 -0.339 0.000 2.349 73 L HA 0.308 4.644 4.340 -0.007 0.000 0.278 73 L C -0.439 176.341 176.870 -0.151 0.000 0.996 73 L CA -0.404 54.354 54.840 -0.136 0.000 0.825 73 L CB 2.055 44.135 42.059 0.036 0.000 1.243 73 L HN 0.652 nan 8.230 nan 0.000 0.412 74 E N 4.124 124.245 120.200 -0.131 0.000 2.216 74 E HA 0.424 4.769 4.350 -0.007 0.000 0.260 74 E C -0.901 175.674 176.600 -0.042 0.000 0.880 74 E CA -0.679 55.647 56.400 -0.124 0.000 0.765 74 E CB 1.590 31.137 29.700 -0.255 0.000 1.174 74 E HN 0.512 nan 8.360 nan 0.000 0.417 75 I N 4.611 125.100 120.570 -0.134 0.000 2.587 75 I HA 0.102 4.268 4.170 -0.007 0.000 0.284 75 I C 0.513 176.595 176.117 -0.058 0.000 1.134 75 I CA 0.306 61.502 61.300 -0.174 0.000 1.410 75 I CB 0.260 38.047 38.000 -0.356 0.000 1.392 75 I HN 0.347 nan 8.210 nan 0.000 0.545 76 R N 5.232 125.761 120.500 0.050 0.000 2.585 76 R HA 0.272 4.607 4.340 -0.007 0.000 0.278 76 R C -1.251 175.120 176.300 0.117 0.000 1.663 76 R CA -0.360 55.775 56.100 0.059 0.000 1.592 76 R CB 0.779 31.085 30.300 0.010 0.000 1.200 76 R HN 0.582 nan 8.270 nan 0.000 0.611 77 D N 0.347 120.797 120.400 0.085 0.000 2.863 77 D HA 0.118 4.754 4.640 -0.007 0.000 0.245 77 D C 0.499 176.860 176.300 0.101 0.000 1.211 77 D CA -0.322 53.750 54.000 0.120 0.000 0.888 77 D CB 1.732 42.638 40.800 0.177 0.000 1.483 77 D HN 0.156 nan 8.370 nan 0.000 0.533 78 E N 1.448 121.687 120.200 0.065 0.000 2.114 78 E HA -0.190 4.155 4.350 -0.007 0.000 0.199 78 E C 1.073 177.660 176.600 -0.021 0.000 1.008 78 E CA 1.315 57.727 56.400 0.021 0.000 0.810 78 E CB 0.220 29.926 29.700 0.010 0.000 0.739 78 E HN 0.392 nan 8.360 nan 0.000 0.456 79 N N -0.723 117.946 118.700 -0.051 0.000 2.461 79 N HA -0.023 4.713 4.740 -0.007 0.000 0.188 79 N C -0.599 174.629 175.510 -0.470 0.000 1.134 79 N CA 0.648 53.540 53.050 -0.263 0.000 0.878 79 N CB 0.373 38.638 38.487 -0.370 0.000 0.972 79 N HN 0.141 nan 8.380 nan 0.000 0.456 80 Y N 0.360 120.637 120.300 -0.039 0.000 2.576 80 Y HA 0.243 4.792 4.550 -0.001 0.000 0.346 80 Y C 0.177 176.043 175.900 -0.057 0.000 1.018 80 Y CA -1.469 56.597 58.100 -0.056 0.000 1.050 80 Y CB 1.265 39.671 38.460 -0.090 0.000 1.280 80 Y HN -0.210 nan 8.280 nan 0.000 0.474 81 K N 0.381 120.851 120.400 0.117 0.000 2.298 81 K HA 0.351 4.667 4.320 -0.007 0.000 0.280 81 K C -0.182 176.429 176.600 0.019 0.000 1.032 81 K CA -0.495 55.820 56.287 0.047 0.000 0.958 81 K CB 0.874 33.397 32.500 0.037 0.000 0.978 81 K HN 0.706 nan 8.250 nan 0.000 0.472 82 T N 1.895 116.449 114.554 -0.000 0.000 2.928 82 T HA 0.082 4.428 4.350 -0.007 0.000 0.305 82 T C -0.334 174.357 174.700 -0.013 0.000 1.035 82 T CA -0.243 61.840 62.100 -0.028 0.000 1.145 82 T CB 0.401 69.248 68.868 -0.035 0.000 0.963 82 T HN 0.733 nan 8.240 nan 0.000 0.545 83 Q N 1.096 120.880 119.800 -0.026 0.000 2.456 83 Q HA 0.591 4.927 4.340 -0.007 0.000 0.284 83 Q C -1.459 174.601 176.000 0.100 0.000 1.061 83 Q CA -1.097 54.743 55.803 0.063 0.000 0.799 83 Q CB 2.398 31.226 28.738 0.150 0.000 1.445 83 Q HN 0.841 nan 8.270 nan 0.000 0.411 84 C N 2.602 121.980 119.300 0.130 0.000 2.431 84 C HA 0.894 5.350 4.460 -0.007 0.000 0.321 84 C C -1.026 174.002 174.990 0.064 0.000 1.202 84 C CA -0.279 58.783 59.018 0.074 0.000 1.398 84 C CB -0.366 27.423 27.740 0.082 0.000 2.047 84 C HN 0.803 nan 8.230 nan 0.000 0.465 85 I N 1.284 121.813 120.570 -0.068 0.000 3.102 85 I HA 0.737 4.902 4.170 -0.007 0.000 0.310 85 I C -1.637 174.294 176.117 -0.309 0.000 1.246 85 I CA -0.879 60.352 61.300 -0.114 0.000 0.979 85 I CB 1.948 39.785 38.000 -0.272 0.000 1.267 85 I HN 0.421 nan 8.210 nan 0.000 0.451 86 F N 1.764 121.736 119.950 0.036 0.000 2.436 86 F HA 0.857 5.380 4.527 -0.006 0.000 0.340 86 F C 0.805 176.598 175.800 -0.012 0.000 1.113 86 F CA -0.097 57.940 58.000 0.061 0.000 1.022 86 F CB 1.831 40.872 39.000 0.069 0.000 1.128 86 F HN 0.776 nan 8.300 nan 0.000 0.466 87 G N 1.773 110.633 108.800 0.099 0.000 3.021 87 G HA2 0.483 4.439 3.960 -0.007 0.000 0.290 87 G HA3 0.483 4.439 3.960 -0.007 0.000 0.290 87 G C -1.529 173.410 174.900 0.064 0.000 1.291 87 G CA -0.914 44.195 45.100 0.015 0.000 0.834 87 G HN 0.398 nan 8.290 nan 0.000 0.564 88 N N -0.675 118.038 118.700 0.021 0.000 2.384 88 N HA 0.689 5.425 4.740 -0.007 0.000 0.301 88 N C -0.417 175.105 175.510 0.019 0.000 1.133 88 N CA -0.480 52.595 53.050 0.042 0.000 0.853 88 N CB 2.224 40.724 38.487 0.021 0.000 1.241 88 N HN 0.776 nan 8.380 nan 0.000 0.502 89 V N -2.560 117.366 119.914 0.020 0.000 3.078 89 V HA 0.713 4.829 4.120 -0.007 0.000 0.311 89 V C -0.897 175.171 176.094 -0.044 0.000 1.138 89 V CA -0.879 61.395 62.300 -0.042 0.000 1.007 89 V CB 1.640 33.370 31.823 -0.154 0.000 1.045 89 V HN 0.784 nan 8.190 nan 0.000 0.432 90 C N 3.287 122.556 119.300 -0.052 0.000 2.369 90 C HA 0.845 5.301 4.460 -0.007 0.000 0.322 90 C C -0.398 174.552 174.990 -0.066 0.000 1.258 90 C CA -0.095 58.904 59.018 -0.031 0.000 1.487 90 C CB 0.373 28.107 27.740 -0.010 0.000 2.165 90 C HN 0.953 nan 8.230 nan 0.000 0.483 91 V N 7.529 127.410 119.914 -0.055 0.000 2.398 91 V HA 0.384 4.499 4.120 -0.007 0.000 0.286 91 V C 0.015 176.106 176.094 -0.005 0.000 1.026 91 V CA -0.402 61.855 62.300 -0.071 0.000 0.868 91 V CB 1.659 33.419 31.823 -0.105 0.000 0.982 91 V HN 0.772 nan 8.190 nan 0.000 0.443 92 L N 4.631 125.848 121.223 -0.010 0.000 2.283 92 L HA 0.313 4.649 4.340 -0.007 0.000 0.287 92 L C 1.382 178.259 176.870 0.013 0.000 1.073 92 L CA -0.404 54.438 54.840 0.002 0.000 0.822 92 L CB 0.997 43.053 42.059 -0.005 0.000 1.186 92 L HN 0.674 nan 8.230 nan 0.000 0.436 93 E N 1.703 121.918 120.200 0.024 0.000 2.267 93 E HA -0.194 4.152 4.350 -0.007 0.000 0.197 93 E C 1.005 177.616 176.600 0.017 0.000 0.998 93 E CA 1.004 57.422 56.400 0.030 0.000 0.830 93 E CB -0.008 29.712 29.700 0.034 0.000 0.751 93 E HN 0.738 nan 8.360 nan 0.000 0.491 94 D N -0.497 119.909 120.400 0.009 0.000 2.328 94 D HA -0.046 4.590 4.640 -0.007 0.000 0.221 94 D C -0.066 176.233 176.300 -0.001 0.000 1.072 94 D CA -0.243 53.759 54.000 0.004 0.000 0.850 94 D CB -0.393 40.408 40.800 0.003 0.000 0.922 94 D HN -0.172 nan 8.370 nan 0.000 0.516 95 N N 0.222 118.920 118.700 -0.003 0.000 2.710 95 N HA -0.209 4.527 4.740 -0.007 0.000 0.249 95 N C 0.553 176.054 175.510 -0.014 0.000 1.059 95 N CA 1.066 54.109 53.050 -0.011 0.000 0.720 95 N CB -1.610 36.870 38.487 -0.012 0.000 0.983 95 N HN 0.535 nan 8.380 nan 0.000 0.544 96 S N -2.017 113.676 115.700 -0.011 0.000 2.558 96 S HA 0.107 4.573 4.470 -0.007 0.000 0.217 96 S C 0.718 175.309 174.600 -0.015 0.000 0.975 96 S CA -0.266 57.928 58.200 -0.011 0.000 0.912 96 S CB 0.478 63.674 63.200 -0.007 0.000 0.776 96 S HN 0.228 nan 8.310 nan 0.000 0.526 97 L N 2.230 123.441 121.223 -0.020 0.000 2.367 97 L HA 0.286 4.622 4.340 -0.007 0.000 0.275 97 L C 1.037 177.888 176.870 -0.030 0.000 1.129 97 L CA -0.244 54.582 54.840 -0.024 0.000 0.839 97 L CB 0.239 42.279 42.059 -0.030 0.000 1.133 97 L HN 0.098 nan 8.230 nan 0.000 0.453 98 I N 1.721 122.275 120.570 -0.026 0.000 2.333 98 I HA 0.003 4.169 4.170 -0.007 0.000 0.246 98 I C 0.725 176.818 176.117 -0.040 0.000 1.106 98 I CA 0.932 62.215 61.300 -0.028 0.000 1.411 98 I CB -0.490 37.499 38.000 -0.018 0.000 1.082 98 I HN 0.697 nan 8.210 nan 0.000 0.420 99 Q N 0.388 120.164 119.800 -0.040 0.000 2.305 99 Q HA 0.395 4.731 4.340 -0.007 0.000 0.271 99 Q C -2.597 173.362 176.000 -0.068 0.000 1.046 99 Q CA -1.758 54.012 55.803 -0.055 0.000 0.798 99 Q CB 2.684 31.406 28.738 -0.027 0.000 1.286 99 Q HN -0.102 nan 8.270 nan 0.000 0.435 100 P HA 0.107 nan 4.420 nan 0.000 0.268 100 P C -1.186 176.141 177.300 0.045 0.000 1.205 100 P CA 0.211 63.200 63.100 -0.186 0.000 0.771 100 P CB 0.463 31.759 31.700 -0.674 0.000 0.858 101 L N 2.787 124.134 121.223 0.208 0.000 2.333 101 L HA 0.453 4.789 4.340 -0.007 0.000 0.280 101 L C -0.141 176.928 176.870 0.332 0.000 1.004 101 L CA -1.011 53.979 54.840 0.249 0.000 0.820 101 L CB 1.582 43.711 42.059 0.116 0.000 1.247 101 L HN 0.204 nan 8.230 nan 0.000 0.416 102 L N 2.863 124.221 121.223 0.225 0.000 2.255 102 L HA 0.623 4.959 4.340 -0.007 0.000 0.289 102 L C 0.548 177.414 176.870 -0.006 0.000 1.046 102 L CA 0.315 55.131 54.840 -0.040 0.000 0.816 102 L CB 0.860 42.775 42.059 -0.238 0.000 1.197 102 L HN 0.635 nan 8.230 nan 0.000 0.427 103 G N 3.620 112.414 108.800 -0.011 0.000 2.537 103 G HA2 0.277 4.233 3.960 -0.007 0.000 0.297 103 G HA3 0.277 4.233 3.960 -0.007 0.000 0.297 103 G C 0.577 175.467 174.900 -0.016 0.000 1.310 103 G CA -0.591 44.508 45.100 -0.003 0.000 1.027 103 G HN 0.682 nan 8.290 nan 0.000 0.505 104 R N -0.336 120.158 120.500 -0.010 0.000 2.120 104 R HA -0.093 4.243 4.340 -0.007 0.000 0.234 104 R C 2.233 178.515 176.300 -0.030 0.000 1.123 104 R CA 1.524 57.616 56.100 -0.013 0.000 0.975 104 R CB -0.161 30.135 30.300 -0.007 0.000 0.866 104 R HN 0.738 nan 8.270 nan 0.000 0.446 105 D N 0.675 121.054 120.400 -0.035 0.000 2.133 105 D HA -0.230 4.405 4.640 -0.007 0.000 0.192 105 D C 0.978 177.225 176.300 -0.087 0.000 1.001 105 D CA 1.756 55.727 54.000 -0.049 0.000 0.844 105 D CB -0.718 40.057 40.800 -0.040 0.000 0.944 105 D HN 0.313 nan 8.370 nan 0.000 0.447 106 N N -1.000 117.633 118.700 -0.111 0.000 2.409 106 N HA 0.164 4.900 4.740 -0.007 0.000 0.174 106 N C 1.955 177.361 175.510 -0.174 0.000 1.037 106 N CA 0.131 53.054 53.050 -0.211 0.000 0.898 106 N CB 0.020 38.373 38.487 -0.222 0.000 1.010 106 N HN 0.061 nan 8.380 nan 0.000 0.445 107 M N 0.428 120.008 119.600 -0.034 0.000 2.159 107 M HA -0.112 4.363 4.480 -0.007 0.000 0.263 107 M C 1.644 177.957 176.300 0.021 0.000 1.063 107 M CA 1.371 56.703 55.300 0.053 0.000 1.110 107 M CB -0.365 32.254 32.600 0.032 0.000 1.374 107 M HN 0.185 nan 8.290 nan 0.000 0.411 108 I N 0.154 120.706 120.570 -0.030 0.000 2.226 108 I HA -0.299 3.866 4.170 -0.007 0.000 0.245 108 I C 2.207 178.295 176.117 -0.049 0.000 1.100 108 I CA 1.452 62.736 61.300 -0.026 0.000 1.374 108 I CB -0.353 37.627 38.000 -0.032 0.000 1.057 108 I HN 0.224 nan 8.210 nan 0.000 0.413 109 K N -0.019 120.296 120.400 -0.141 0.000 2.211 109 K HA -0.073 4.242 4.320 -0.007 0.000 0.203 109 K C 1.539 178.031 176.600 -0.180 0.000 1.050 109 K CA 1.160 57.324 56.287 -0.205 0.000 0.945 109 K CB -0.039 32.258 32.500 -0.337 0.000 0.732 109 K HN 0.142 nan 8.250 nan 0.000 0.451 110 F N 0.962 120.885 119.950 -0.045 0.000 2.797 110 F HA 0.091 4.615 4.527 -0.004 0.000 0.302 110 F C 0.573 176.355 175.800 -0.029 0.000 1.130 110 F CA -0.095 57.875 58.000 -0.050 0.000 1.387 110 F CB -0.501 38.445 39.000 -0.091 0.000 1.107 110 F HN 0.116 nan 8.300 nan 0.000 0.577 111 N N 1.288 120.062 118.700 0.123 0.000 2.758 111 N HA -0.220 4.516 4.740 -0.007 0.000 0.248 111 N C -0.405 175.155 175.510 0.084 0.000 1.076 111 N CA 0.042 53.141 53.050 0.082 0.000 0.696 111 N CB -1.039 37.493 38.487 0.074 0.000 0.979 111 N HN 0.180 nan 8.380 nan 0.000 0.550 112 I N 1.134 121.755 120.570 0.086 0.000 2.428 112 I HA 0.272 4.438 4.170 -0.007 0.000 0.289 112 I C 0.748 176.893 176.117 0.048 0.000 1.019 112 I CA -0.020 61.318 61.300 0.064 0.000 1.351 112 I CB 1.190 39.220 38.000 0.049 0.000 1.412 112 I HN 0.079 nan 8.210 nan 0.000 0.513 113 R N 4.842 125.369 120.500 0.046 0.000 2.808 113 R HA 0.654 4.989 4.340 -0.007 0.000 0.272 113 R C -1.351 174.970 176.300 0.035 0.000 0.995 113 R CA -0.753 55.368 56.100 0.036 0.000 0.917 113 R CB 2.044 32.364 30.300 0.033 0.000 1.217 113 R HN 0.477 nan 8.270 nan 0.000 0.471 114 L N 1.637 122.877 121.223 0.028 0.000 2.307 114 L HA 0.629 4.965 4.340 -0.007 0.000 0.282 114 L C -0.761 176.123 176.870 0.022 0.000 1.051 114 L CA -0.758 54.097 54.840 0.026 0.000 0.804 114 L CB 1.549 43.621 42.059 0.021 0.000 1.197 114 L HN 0.266 nan 8.230 nan 0.000 0.431 115 V N 4.137 124.064 119.914 0.022 0.000 2.925 115 V HA 0.541 4.657 4.120 -0.007 0.000 0.311 115 V C -0.248 175.855 176.094 0.015 0.000 1.104 115 V CA -0.556 61.755 62.300 0.018 0.000 0.954 115 V CB 2.292 34.126 31.823 0.018 0.000 1.022 115 V HN 0.779 nan 8.190 nan 0.000 0.427 116 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