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 4fiv_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 0.000 176.096 176.094 0.003 0.000 1.182 4 V CA 0.000 62.305 62.300 0.009 0.000 1.235 4 V CB 0.000 31.825 31.823 0.003 0.000 1.184 5 G N 1.242 110.044 108.800 0.003 0.000 3.129 5 G HA2 -0.379 3.576 3.960 -0.008 0.000 0.333 5 G HA3 -0.379 3.576 3.960 -0.008 0.000 0.333 5 G C 0.748 175.628 174.900 -0.034 0.000 1.524 5 G CA 2.143 47.239 45.100 -0.006 0.000 1.574 5 G HN 1.153 nan 8.290 nan 0.000 0.870 6 T N -0.079 114.455 114.554 -0.033 0.000 2.881 6 T HA 0.592 4.937 4.350 -0.008 0.000 0.290 6 T C -0.738 173.933 174.700 -0.048 0.000 1.000 6 T CA -0.238 61.802 62.100 -0.100 0.000 0.978 6 T CB 2.160 70.875 68.868 -0.254 0.000 0.997 6 T HN 0.172 nan 8.240 nan 0.000 0.443 7 T N 2.967 117.485 114.554 -0.060 0.000 2.786 7 T HA 0.528 4.874 4.350 -0.008 0.000 0.283 7 T C -0.337 174.347 174.700 -0.027 0.000 0.992 7 T CA -0.430 61.658 62.100 -0.020 0.000 0.954 7 T CB 1.109 69.966 68.868 -0.017 0.000 0.934 7 T HN 0.507 nan 8.240 nan 0.000 0.440 8 T N 3.542 118.104 114.554 0.015 0.000 2.770 8 T HA 0.509 4.854 4.350 -0.008 0.000 0.283 8 T C 0.684 175.399 174.700 0.026 0.000 0.988 8 T CA -0.771 61.342 62.100 0.022 0.000 0.957 8 T CB 0.999 69.925 68.868 0.097 0.000 0.930 8 T HN 0.735 nan 8.240 nan 0.000 0.443 9 T N 1.122 115.684 114.554 0.013 0.000 2.816 9 T HA 0.495 4.840 4.350 -0.008 0.000 0.282 9 T C 0.748 175.461 174.700 0.022 0.000 0.993 9 T CA -0.857 61.252 62.100 0.014 0.000 0.994 9 T CB 0.539 69.411 68.868 0.006 0.000 1.025 9 T HN 0.439 nan 8.240 nan 0.000 0.529 10 L N 1.222 122.457 121.223 0.020 0.000 2.928 10 L HA 0.225 4.561 4.340 -0.008 0.000 0.246 10 L C 2.157 179.038 176.870 0.019 0.000 1.239 10 L CA -0.314 54.540 54.840 0.023 0.000 1.035 10 L CB -0.172 41.901 42.059 0.023 0.000 1.360 10 L HN 0.808 nan 8.230 nan 0.000 0.529 11 E N 1.289 121.498 120.200 0.015 0.000 2.418 11 E HA -0.093 4.253 4.350 -0.008 0.000 0.197 11 E C 0.300 176.909 176.600 0.014 0.000 1.026 11 E CA 0.510 56.917 56.400 0.012 0.000 0.862 11 E CB 0.130 29.835 29.700 0.009 0.000 0.799 11 E HN 0.364 nan 8.360 nan 0.000 0.518 12 K N 0.585 120.996 120.400 0.019 0.000 2.444 12 K HA 0.427 4.742 4.320 -0.008 0.000 0.252 12 K C -0.495 176.122 176.600 0.028 0.000 0.993 12 K CA -0.951 55.349 56.287 0.021 0.000 0.847 12 K CB 1.380 33.893 32.500 0.021 0.000 1.340 12 K HN -0.212 nan 8.250 nan 0.000 0.446 13 R N 1.505 122.022 120.500 0.029 0.000 2.522 13 R HA 0.133 4.468 4.340 -0.008 0.000 0.284 13 R C -1.867 174.460 176.300 0.046 0.000 1.032 13 R CA -1.217 54.904 56.100 0.034 0.000 1.049 13 R CB 0.005 30.325 30.300 0.033 0.000 0.956 13 R HN 0.432 nan 8.270 nan 0.000 0.422 14 P HA 0.097 nan 4.420 nan 0.000 0.280 14 P C -1.020 176.322 177.300 0.070 0.000 1.386 14 P CA 0.036 63.178 63.100 0.070 0.000 0.899 14 P CB 0.745 32.486 31.700 0.068 0.000 1.098 15 E N 2.689 122.938 120.200 0.082 0.000 2.232 15 E HA 0.700 5.046 4.350 -0.008 0.000 0.264 15 E C -0.489 176.159 176.600 0.080 0.000 0.973 15 E CA -1.081 55.366 56.400 0.077 0.000 0.849 15 E CB 2.233 31.973 29.700 0.067 0.000 1.198 15 E HN 0.381 nan 8.360 nan 0.000 0.407 16 I N 1.765 122.367 120.570 0.052 0.000 2.680 16 I HA 0.169 4.334 4.170 -0.008 0.000 0.291 16 I C -1.788 174.358 176.117 0.047 0.000 1.244 16 I CA -0.828 60.461 61.300 -0.018 0.000 1.042 16 I CB 1.377 39.204 38.000 -0.288 0.000 1.277 16 I HN 0.335 nan 8.210 nan 0.000 0.423 17 L N 8.501 129.743 121.223 0.032 0.000 2.281 17 L HA 0.569 4.904 4.340 -0.008 0.000 0.285 17 L C -0.985 175.886 176.870 0.001 0.000 1.074 17 L CA -0.049 54.825 54.840 0.057 0.000 0.817 17 L CB 0.901 42.993 42.059 0.055 0.000 1.168 17 L HN 0.551 nan 8.230 nan 0.000 0.434 18 I N 4.979 125.625 120.570 0.127 0.000 2.582 18 I HA 0.283 4.448 4.170 -0.008 0.000 0.292 18 I C -0.805 175.499 176.117 0.311 0.000 1.066 18 I CA -0.656 60.710 61.300 0.110 0.000 1.053 18 I CB 2.256 40.383 38.000 0.212 0.000 1.241 18 I HN 0.281 nan 8.210 nan 0.000 0.421 19 F N 5.493 125.466 119.950 0.039 0.000 2.438 19 F HA 0.319 4.841 4.527 -0.008 0.000 0.356 19 F C 0.313 176.150 175.800 0.062 0.000 1.099 19 F CA -0.921 57.088 58.000 0.015 0.000 1.185 19 F CB 0.938 39.887 39.000 -0.084 0.000 1.115 19 F HN -0.047 nan 8.300 nan 0.000 0.526 20 V N 4.850 124.955 119.914 0.318 0.000 2.313 20 V HA 0.253 4.369 4.120 -0.008 0.000 0.278 20 V C -0.057 176.171 176.094 0.224 0.000 1.017 20 V CA -1.054 61.422 62.300 0.293 0.000 0.823 20 V CB 0.851 32.900 31.823 0.376 0.000 1.010 20 V HN 0.768 nan 8.190 nan 0.000 0.443 21 N N 4.255 123.058 118.700 0.172 0.000 2.727 21 N HA -0.205 4.530 4.740 -0.008 0.000 0.249 21 N C 1.180 176.764 175.510 0.124 0.000 1.048 21 N CA 1.546 54.673 53.050 0.128 0.000 0.714 21 N CB -1.048 37.456 38.487 0.028 0.000 0.959 21 N HN 1.472 nan 8.380 nan 0.000 0.544 22 G N -2.118 106.691 108.800 0.015 0.000 2.148 22 G HA2 -0.352 3.603 3.960 -0.008 0.000 0.254 22 G HA3 -0.352 3.603 3.960 -0.008 0.000 0.254 22 G C -0.355 174.208 174.900 -0.562 0.000 0.981 22 G CA 0.559 45.530 45.100 -0.216 0.000 0.670 22 G HN 0.496 nan 8.290 nan 0.000 0.528 23 Y N 0.921 121.114 120.300 -0.178 0.000 2.376 23 Y HA 0.526 5.071 4.550 -0.008 0.000 0.340 23 Y C -1.981 173.851 175.900 -0.112 0.000 0.965 23 Y CA -2.366 55.620 58.100 -0.190 0.000 1.078 23 Y CB 2.475 40.864 38.460 -0.120 0.000 1.193 23 Y HN -0.020 nan 8.280 nan 0.000 0.452 24 P HA 0.205 nan 4.420 nan 0.000 0.276 24 P C -0.780 176.576 177.300 0.094 0.000 1.243 24 P CA 0.267 63.435 63.100 0.113 0.000 0.768 24 P CB 1.251 32.969 31.700 0.030 0.000 0.856 25 I N 2.836 123.462 120.570 0.093 0.000 2.533 25 I HA 0.331 4.496 4.170 -0.008 0.000 0.290 25 I C 0.305 176.341 176.117 -0.136 0.000 1.056 25 I CA -1.022 60.211 61.300 -0.111 0.000 1.057 25 I CB 2.325 40.120 38.000 -0.343 0.000 1.240 25 I HN 0.311 nan 8.210 nan 0.000 0.423 26 K N 5.471 125.775 120.400 -0.159 0.000 2.264 26 K HA 0.517 4.832 4.320 -0.008 0.000 0.277 26 K C -1.182 175.336 176.600 -0.136 0.000 1.067 26 K CA -0.130 56.119 56.287 -0.064 0.000 0.900 26 K CB 0.617 33.105 32.500 -0.019 0.000 1.124 26 K HN 0.213 nan 8.250 nan 0.000 0.469 27 F N 3.248 123.201 119.950 0.005 0.000 2.403 27 F HA 0.362 4.884 4.527 -0.009 0.000 0.326 27 F C -0.001 175.793 175.800 -0.009 0.000 1.081 27 F CA -0.962 57.039 58.000 0.001 0.000 1.041 27 F CB 0.891 39.886 39.000 -0.008 0.000 1.234 27 F HN 0.298 nan 8.300 nan 0.000 0.503 28 L N 3.178 124.540 121.223 0.233 0.000 2.275 28 L HA 0.413 4.748 4.340 -0.008 0.000 0.288 28 L C -0.841 176.093 176.870 0.106 0.000 1.046 28 L CA -0.227 54.688 54.840 0.126 0.000 0.805 28 L CB 0.562 42.677 42.059 0.093 0.000 1.193 28 L HN 0.414 nan 8.230 nan 0.000 0.426 29 L N 5.197 126.451 121.223 0.052 0.000 2.485 29 L HA 0.199 4.535 4.340 -0.008 0.000 0.279 29 L C -0.371 176.513 176.870 0.023 0.000 1.124 29 L CA 0.158 55.003 54.840 0.008 0.000 0.888 29 L CB 0.088 42.141 42.059 -0.010 0.000 1.217 29 L HN 0.624 nan 8.230 nan 0.000 0.464 30 D N 1.836 122.247 120.400 0.019 0.000 2.432 30 D HA 0.086 4.721 4.640 -0.008 0.000 0.265 30 D C 1.269 177.577 176.300 0.013 0.000 1.160 30 D CA -0.379 53.635 54.000 0.023 0.000 0.911 30 D CB 1.164 41.985 40.800 0.035 0.000 1.052 30 D HN 0.552 nan 8.370 nan 0.000 0.508 31 T N -0.520 114.042 114.554 0.013 0.000 2.977 31 T HA -0.032 4.314 4.350 -0.008 0.000 0.271 31 T C 1.692 176.397 174.700 0.009 0.000 1.105 31 T CA 0.774 62.880 62.100 0.010 0.000 1.116 31 T CB -0.000 68.875 68.868 0.012 0.000 0.878 31 T HN 0.289 nan 8.240 nan 0.000 0.509 32 G N 0.488 109.294 108.800 0.011 0.000 3.088 32 G HA2 0.513 4.468 3.960 -0.008 0.000 0.212 32 G HA3 0.513 4.468 3.960 -0.008 0.000 0.212 32 G C 0.355 175.261 174.900 0.010 0.000 1.173 32 G CA -0.004 45.102 45.100 0.010 0.000 0.779 32 G HN 0.820 nan 8.290 nan 0.000 0.540 33 A N 0.302 123.128 122.820 0.010 0.000 2.287 33 A HA 0.540 4.856 4.320 -0.008 0.000 0.317 33 A C 0.564 178.149 177.584 0.001 0.000 1.220 33 A CA -0.530 51.512 52.037 0.009 0.000 0.835 33 A CB 0.947 19.956 19.000 0.016 0.000 1.180 33 A HN 0.043 nan 8.150 nan 0.000 0.500 34 D N 1.262 121.662 120.400 -0.001 0.000 2.224 34 D HA 0.011 4.646 4.640 -0.008 0.000 0.205 34 D C 0.813 177.106 176.300 -0.012 0.000 0.965 34 D CA 1.622 55.618 54.000 -0.007 0.000 0.852 34 D CB 0.056 40.853 40.800 -0.006 0.000 0.947 34 D HN 0.748 nan 8.370 nan 0.000 0.494 35 I N -2.835 117.729 120.570 -0.008 0.000 2.934 35 I HA 0.347 4.513 4.170 -0.008 0.000 0.306 35 I C -0.386 175.726 176.117 -0.008 0.000 1.110 35 I CA -0.959 60.333 61.300 -0.013 0.000 1.019 35 I CB 2.128 40.122 38.000 -0.010 0.000 1.227 35 I HN -0.447 nan 8.210 nan 0.000 0.434 36 T N 5.352 119.894 114.554 -0.020 0.000 2.851 36 T HA 0.576 4.921 4.350 -0.008 0.000 0.298 36 T C -0.063 174.663 174.700 0.044 0.000 0.977 36 T CA 0.017 62.112 62.100 -0.009 0.000 1.126 36 T CB 0.168 68.992 68.868 -0.072 0.000 0.916 36 T HN 0.541 nan 8.240 nan 0.000 0.529 37 I N 1.944 122.579 120.570 0.109 0.000 2.769 37 I HA 0.861 5.026 4.170 -0.008 0.000 0.298 37 I C -1.023 175.174 176.117 0.133 0.000 1.128 37 I CA -1.517 59.834 61.300 0.085 0.000 1.031 37 I CB 2.181 40.212 38.000 0.051 0.000 1.235 37 I HN 0.610 nan 8.210 nan 0.000 0.423 38 L N 0.927 122.188 121.223 0.063 0.000 2.671 38 L HA 0.663 4.998 4.340 -0.008 0.000 0.259 38 L C -1.487 175.388 176.870 0.008 0.000 1.021 38 L CA -0.910 53.953 54.840 0.038 0.000 0.871 38 L CB 2.064 44.150 42.059 0.045 0.000 1.472 38 L HN 0.544 nan 8.230 nan 0.000 0.410 39 N N 1.023 119.725 118.700 0.004 0.000 2.525 39 N HA 0.160 4.895 4.740 -0.008 0.000 0.271 39 N C 0.614 176.145 175.510 0.035 0.000 1.194 39 N CA -0.408 52.649 53.050 0.012 0.000 0.964 39 N CB 1.596 40.085 38.487 0.002 0.000 1.126 39 N HN 0.673 nan 8.380 nan 0.000 0.452 40 R N 2.538 123.064 120.500 0.043 0.000 2.127 40 R HA -0.142 4.193 4.340 -0.008 0.000 0.238 40 R C 1.910 178.248 176.300 0.064 0.000 1.134 40 R CA 1.660 57.808 56.100 0.081 0.000 0.975 40 R CB -0.266 30.074 30.300 0.066 0.000 0.865 40 R HN 0.715 nan 8.270 nan 0.000 0.447 41 R N -0.512 120.001 120.500 0.023 0.000 2.159 41 R HA -0.101 4.234 4.340 -0.008 0.000 0.237 41 R C 0.470 176.754 176.300 -0.026 0.000 1.131 41 R CA 1.916 58.010 56.100 -0.010 0.000 0.982 41 R CB -0.360 29.931 30.300 -0.014 0.000 0.868 41 R HN 0.182 nan 8.270 nan 0.000 0.453 42 D N -0.550 119.853 120.400 0.004 0.000 2.349 42 D HA 0.055 4.690 4.640 -0.008 0.000 0.214 42 D C -0.701 175.616 176.300 0.029 0.000 1.063 42 D CA 0.226 54.219 54.000 -0.012 0.000 0.847 42 D CB 0.118 40.913 40.800 -0.009 0.000 0.933 42 D HN 0.096 nan 8.370 nan 0.000 0.513 43 F N 2.014 121.884 119.950 -0.133 0.000 2.415 43 F HA 0.319 4.841 4.527 -0.009 0.000 0.348 43 F C -0.278 175.394 175.800 -0.214 0.000 1.119 43 F CA -0.750 57.158 58.000 -0.153 0.000 1.069 43 F CB 1.091 39.999 39.000 -0.153 0.000 1.124 43 F HN -0.364 nan 8.300 nan 0.000 0.472 44 Q N 5.675 124.945 119.800 -0.883 0.000 2.372 44 Q HA 0.274 4.609 4.340 -0.008 0.000 0.259 44 Q C 0.961 176.282 176.000 -1.132 0.000 0.993 44 Q CA -0.274 55.051 55.803 -0.797 0.000 0.854 44 Q CB 1.618 30.002 28.738 -0.590 0.000 1.231 44 Q HN 0.685 nan 8.270 nan 0.000 0.462 45 V N 2.675 122.059 119.914 -0.883 0.000 2.287 45 V HA -0.289 3.826 4.120 -0.008 0.000 0.248 45 V C 1.607 177.506 176.094 -0.326 0.000 1.053 45 V CA 2.160 64.054 62.300 -0.676 0.000 1.027 45 V CB -0.617 31.057 31.823 -0.248 0.000 0.646 45 V HN 0.990 nan 8.190 nan 0.000 0.447 46 K N -0.545 119.735 120.400 -0.200 0.000 1.779 46 K HA -0.366 3.950 4.320 -0.008 0.000 0.128 46 K C 0.850 177.461 176.600 0.018 0.000 1.288 46 K CA 2.087 58.339 56.287 -0.059 0.000 0.398 46 K CB -1.481 30.998 32.500 -0.035 0.000 0.609 46 K HN 0.427 nan 8.250 nan 0.000 0.874 47 N N 0.779 119.523 118.700 0.074 0.000 2.398 47 N HA 0.063 4.798 4.740 -0.008 0.000 0.188 47 N C -0.328 175.272 175.510 0.151 0.000 1.122 47 N CA 0.467 53.580 53.050 0.105 0.000 0.866 47 N CB 0.227 38.786 38.487 0.120 0.000 0.970 47 N HN 0.258 nan 8.380 nan 0.000 0.462 48 S N 0.885 116.700 115.700 0.192 0.000 2.579 48 S HA 0.280 4.746 4.470 -0.008 0.000 0.275 48 S C 0.469 175.278 174.600 0.349 0.000 1.345 48 S CA -0.153 58.228 58.200 0.303 0.000 1.031 48 S CB 0.768 64.219 63.200 0.419 0.000 0.892 48 S HN 0.076 nan 8.310 nan 0.000 0.529 49 I N 1.657 122.424 120.570 0.328 0.000 2.378 49 I HA 0.275 4.440 4.170 -0.008 0.000 0.291 49 I C 0.328 176.498 176.117 0.089 0.000 0.992 49 I CA -0.532 60.900 61.300 0.220 0.000 1.154 49 I CB 1.176 39.239 38.000 0.105 0.000 1.315 49 I HN 0.457 nan 8.210 nan 0.000 0.448 50 E N 5.016 125.171 120.200 -0.074 0.000 2.417 50 E HA -0.057 4.288 4.350 -0.008 0.000 0.261 50 E C -0.729 175.710 176.600 -0.270 0.000 1.000 50 E CA 0.360 56.466 56.400 -0.490 0.000 0.919 50 E CB 0.512 30.015 29.700 -0.330 0.000 0.955 50 E HN 0.608 nan 8.360 nan 0.000 0.455 51 N N 3.246 121.768 118.700 -0.297 0.000 2.646 51 N HA 0.260 4.995 4.740 -0.008 0.000 0.303 51 N C -0.686 174.748 175.510 -0.127 0.000 1.921 51 N CA 0.579 53.539 53.050 -0.149 0.000 0.872 51 N CB 0.375 38.802 38.487 -0.100 0.000 1.327 51 N HN 0.711 nan 8.380 nan 0.000 0.492 52 G N 1.010 109.731 108.800 -0.133 0.000 2.756 52 G HA2 -0.168 3.788 3.960 -0.008 0.000 0.678 52 G HA3 -0.168 3.788 3.960 -0.008 0.000 0.678 52 G C -1.125 173.716 174.900 -0.098 0.000 1.349 52 G CA -0.815 44.229 45.100 -0.094 0.000 0.847 52 G HN 0.447 nan 8.290 nan 0.000 0.548 53 R N 0.448 120.910 120.500 -0.063 0.000 2.404 53 R HA 0.625 4.961 4.340 -0.008 0.000 0.291 53 R C -0.405 175.873 176.300 -0.036 0.000 1.025 53 R CA -0.383 55.690 56.100 -0.045 0.000 0.991 53 R CB 1.455 31.736 30.300 -0.031 0.000 1.053 53 R HN 0.809 nan 8.270 nan 0.000 0.479 54 Q N 2.566 122.349 119.800 -0.029 0.000 2.337 54 Q HA 0.339 4.675 4.340 -0.008 0.000 0.270 54 Q C -1.696 174.297 176.000 -0.013 0.000 1.043 54 Q CA -0.559 55.231 55.803 -0.021 0.000 0.794 54 Q CB 1.637 30.362 28.738 -0.022 0.000 1.281 54 Q HN 0.648 nan 8.270 nan 0.000 0.446 55 N N 2.800 121.494 118.700 -0.010 0.000 2.456 55 N HA 0.728 5.463 4.740 -0.008 0.000 0.296 55 N C -0.842 174.665 175.510 -0.004 0.000 1.102 55 N CA -0.418 52.628 53.050 -0.006 0.000 0.924 55 N CB 1.117 39.601 38.487 -0.006 0.000 1.186 55 N HN 0.696 nan 8.380 nan 0.000 0.492 56 M N 0.055 119.654 119.600 -0.001 0.000 2.575 56 M HA 0.612 5.087 4.480 -0.008 0.000 0.284 56 M C -1.853 174.448 176.300 0.002 0.000 1.253 56 M CA -0.798 54.502 55.300 0.000 0.000 0.861 56 M CB 2.043 34.645 32.600 0.003 0.000 1.733 56 M HN 0.145 nan 8.290 nan 0.000 0.462 57 I N 1.299 121.871 120.570 0.003 0.000 2.533 57 I HA 0.798 4.963 4.170 -0.008 0.000 0.290 57 I C 0.030 176.150 176.117 0.005 0.000 1.056 57 I CA -0.155 61.148 61.300 0.004 0.000 1.057 57 I CB 1.657 39.658 38.000 0.002 0.000 1.240 57 I HN 1.045 nan 8.210 nan 0.000 0.423 58 G N 4.534 113.338 108.800 0.006 0.000 3.222 58 G HA2 0.589 4.545 3.960 -0.008 0.000 0.263 58 G HA3 0.589 4.545 3.960 -0.008 0.000 0.263 58 G C -1.017 173.887 174.900 0.007 0.000 1.312 58 G CA -0.469 44.636 45.100 0.008 0.000 0.934 58 G HN 0.243 nan 8.290 nan 0.000 0.577 59 V N 0.690 120.609 119.914 0.008 0.000 2.637 59 V HA 0.480 4.595 4.120 -0.008 0.000 0.296 59 V C 1.512 177.610 176.094 0.007 0.000 1.046 59 V CA 2.010 64.314 62.300 0.007 0.000 1.066 59 V CB 0.474 32.302 31.823 0.008 0.000 0.968 59 V HN 1.956 nan 8.190 nan 0.000 0.483 60 G N 3.343 112.146 108.800 0.006 0.000 2.611 60 G HA2 0.125 4.080 3.960 -0.008 0.000 0.208 60 G HA3 0.125 4.080 3.960 -0.008 0.000 0.208 60 G C 0.559 175.461 174.900 0.005 0.000 1.201 60 G CA -0.082 45.021 45.100 0.005 0.000 0.739 60 G HN 1.992 nan 8.290 nan 0.000 0.528 61 G N -1.114 107.689 108.800 0.005 0.000 2.333 61 G HA2 0.640 4.595 3.960 -0.008 0.000 0.288 61 G HA3 0.640 4.595 3.960 -0.008 0.000 0.288 61 G C -0.049 174.854 174.900 0.004 0.000 1.286 61 G CA 0.760 45.862 45.100 0.004 0.000 0.865 61 G HN 1.738 nan 8.290 nan 0.000 0.506 62 G N -0.687 108.115 108.800 0.004 0.000 2.462 62 G HA2 0.661 4.616 3.960 -0.008 0.000 0.319 62 G HA3 0.661 4.616 3.960 -0.008 0.000 0.319 62 G C -0.885 174.018 174.900 0.004 0.000 1.171 62 G CA -0.373 44.729 45.100 0.003 0.000 0.920 62 G HN 0.461 nan 8.290 nan 0.000 0.499 63 K N -0.724 119.678 120.400 0.004 0.000 2.509 63 K HA 0.820 5.135 4.320 -0.008 0.000 0.266 63 K C -0.278 176.324 176.600 0.003 0.000 0.987 63 K CA -0.774 55.516 56.287 0.005 0.000 0.868 63 K CB 1.954 34.458 32.500 0.007 0.000 1.421 63 K HN 0.791 nan 8.250 nan 0.000 0.444 64 R N -0.146 120.356 120.500 0.004 0.000 2.664 64 R HA 0.860 5.196 4.340 -0.008 0.000 0.286 64 R C 0.161 176.463 176.300 0.003 0.000 0.967 64 R CA -0.251 55.849 56.100 0.001 0.000 0.933 64 R CB 1.434 31.735 30.300 0.001 0.000 1.146 64 R HN 0.786 nan 8.270 nan 0.000 0.468 65 G N -0.394 108.406 108.800 -0.000 0.000 2.733 65 G HA2 0.571 4.527 3.960 -0.008 0.000 0.288 65 G HA3 0.571 4.527 3.960 -0.008 0.000 0.288 65 G C -0.956 173.941 174.900 -0.005 0.000 1.373 65 G CA -0.288 44.815 45.100 0.004 0.000 0.895 65 G HN 0.656 nan 8.290 nan 0.000 0.479 66 T N 2.079 116.638 114.554 0.009 0.000 2.756 66 T HA 0.356 4.701 4.350 -0.008 0.000 0.290 66 T C -0.063 174.601 174.700 -0.060 0.000 0.985 66 T CA -0.591 61.493 62.100 -0.028 0.000 0.955 66 T CB 0.631 69.521 68.868 0.037 0.000 0.930 66 T HN 0.365 nan 8.240 nan 0.000 0.451 67 N N 2.423 121.037 118.700 -0.142 0.000 2.530 67 N HA 0.317 5.052 4.740 -0.008 0.000 0.273 67 N C -1.047 174.262 175.510 -0.335 0.000 1.173 67 N CA 0.042 53.010 53.050 -0.138 0.000 0.967 67 N CB 0.513 38.939 38.487 -0.103 0.000 1.109 67 N HN 0.526 nan 8.380 nan 0.000 0.453 68 Y N 0.386 120.650 120.300 -0.061 0.000 2.477 68 Y HA 0.511 5.056 4.550 -0.008 0.000 0.347 68 Y C 0.486 176.402 175.900 0.027 0.000 0.981 68 Y CA -1.002 57.098 58.100 0.000 0.000 1.033 68 Y CB 1.416 39.887 38.460 0.018 0.000 1.245 68 Y HN 0.349 nan 8.280 nan 0.000 0.455 69 I N -1.021 119.672 120.570 0.204 0.000 3.067 69 I HA 0.677 4.842 4.170 -0.008 0.000 0.312 69 I C -0.120 176.127 176.117 0.216 0.000 1.073 69 I CA -1.291 60.102 61.300 0.156 0.000 1.016 69 I CB 2.048 40.097 38.000 0.081 0.000 1.227 69 I HN 0.695 nan 8.210 nan 0.000 0.456 70 N N 1.152 119.975 118.700 0.204 0.000 2.758 70 N HA -0.130 4.605 4.740 -0.008 0.000 0.248 70 N C -1.356 174.372 175.510 0.365 0.000 1.076 70 N CA 0.599 53.815 53.050 0.276 0.000 0.696 70 N CB -0.832 37.767 38.487 0.186 0.000 0.979 70 N HN 0.528 nan 8.380 nan 0.000 0.550 71 V N 1.437 121.539 119.914 0.314 0.000 2.383 71 V HA 0.184 4.299 4.120 -0.008 0.000 0.275 71 V C 0.685 176.866 176.094 0.145 0.000 1.036 71 V CA -0.603 61.870 62.300 0.289 0.000 0.889 71 V CB 1.228 33.228 31.823 0.295 0.000 0.985 71 V HN 0.361 nan 8.190 nan 0.000 0.459 72 H N 5.686 124.708 119.070 -0.080 0.000 2.800 72 H HA 0.503 5.055 4.556 -0.007 0.000 0.291 72 H C -0.851 174.380 175.328 -0.163 0.000 1.076 72 H CA -0.577 55.191 56.048 -0.466 0.000 1.452 72 H CB 0.523 30.099 29.762 -0.309 0.000 1.461 72 H HN 0.499 nan 8.280 nan 0.000 0.488 73 L N 5.762 127.044 121.223 0.099 0.000 2.343 73 L HA 0.335 4.671 4.340 -0.008 0.000 0.278 73 L C -0.675 176.273 176.870 0.129 0.000 0.996 73 L CA -0.412 54.513 54.840 0.142 0.000 0.831 73 L CB 1.847 44.034 42.059 0.213 0.000 1.232 73 L HN 0.669 nan 8.230 nan 0.000 0.413 74 E N 4.380 124.578 120.200 -0.005 0.000 2.191 74 E HA 0.451 4.796 4.350 -0.008 0.000 0.263 74 E C -0.832 175.614 176.600 -0.257 0.000 0.881 74 E CA -0.584 55.747 56.400 -0.115 0.000 0.757 74 E CB 2.742 32.298 29.700 -0.239 0.000 1.147 74 E HN 0.462 nan 8.360 nan 0.000 0.414 75 I N 3.548 123.948 120.570 -0.283 0.000 2.436 75 I HA 0.124 4.289 4.170 -0.008 0.000 0.289 75 I C 0.328 176.221 176.117 -0.373 0.000 1.083 75 I CA -0.006 61.071 61.300 -0.372 0.000 1.372 75 I CB 0.190 37.925 38.000 -0.441 0.000 1.408 75 I HN 0.258 nan 8.210 nan 0.000 0.516 76 R N 5.095 125.319 120.500 -0.459 0.000 2.651 76 R HA 0.294 4.630 4.340 -0.008 0.000 0.282 76 R C -1.123 175.042 176.300 -0.226 0.000 1.565 76 R CA -0.386 55.435 56.100 -0.466 0.000 1.661 76 R CB 0.467 30.135 30.300 -1.054 0.000 1.189 76 R HN 0.566 nan 8.270 nan 0.000 0.621 77 D N -0.181 120.157 120.400 -0.103 0.000 2.787 77 D HA 0.071 4.706 4.640 -0.008 0.000 0.246 77 D C 0.514 176.829 176.300 0.026 0.000 1.150 77 D CA -0.153 53.852 54.000 0.007 0.000 0.864 77 D CB 1.770 42.638 40.800 0.114 0.000 1.481 77 D HN -0.002 nan 8.370 nan 0.000 0.509 78 E N 2.009 122.215 120.200 0.010 0.000 2.219 78 E HA -0.132 4.213 4.350 -0.008 0.000 0.198 78 E C 1.053 177.618 176.600 -0.058 0.000 0.998 78 E CA 1.015 57.404 56.400 -0.019 0.000 0.818 78 E CB -0.187 29.502 29.700 -0.019 0.000 0.741 78 E HN 0.509 nan 8.360 nan 0.000 0.477 79 N N -0.755 117.896 118.700 -0.083 0.000 2.322 79 N HA 0.080 4.815 4.740 -0.008 0.000 0.194 79 N C -0.701 174.443 175.510 -0.610 0.000 1.126 79 N CA 0.248 53.109 53.050 -0.315 0.000 0.845 79 N CB 0.363 38.584 38.487 -0.443 0.000 0.976 79 N HN 0.326 nan 8.380 nan 0.000 0.475 80 Y N 0.782 121.037 120.300 -0.075 0.000 2.576 80 Y HA 0.247 4.796 4.550 -0.003 0.000 0.346 80 Y C 0.154 175.998 175.900 -0.094 0.000 1.018 80 Y CA -1.404 56.641 58.100 -0.092 0.000 1.050 80 Y CB 1.219 39.598 38.460 -0.135 0.000 1.280 80 Y HN -0.155 nan 8.280 nan 0.000 0.474 81 K N -0.620 119.826 120.400 0.077 0.000 2.154 81 K HA 0.500 4.815 4.320 -0.008 0.000 0.264 81 K C -0.431 176.164 176.600 -0.008 0.000 1.008 81 K CA -0.649 55.650 56.287 0.019 0.000 0.937 81 K CB 0.665 33.176 32.500 0.019 0.000 1.002 81 K HN 0.621 nan 8.250 nan 0.000 0.469 82 T N 0.709 115.248 114.554 -0.026 0.000 2.884 82 T HA 0.210 4.555 4.350 -0.008 0.000 0.298 82 T C -0.343 174.347 174.700 -0.016 0.000 0.998 82 T CA -0.621 61.446 62.100 -0.054 0.000 1.124 82 T CB 0.401 69.241 68.868 -0.047 0.000 0.931 82 T HN 0.674 nan 8.240 nan 0.000 0.531 83 Q N 0.501 120.290 119.800 -0.018 0.000 2.522 83 Q HA 0.546 4.881 4.340 -0.008 0.000 0.285 83 Q C -1.511 174.574 176.000 0.142 0.000 0.982 83 Q CA -1.114 54.745 55.803 0.093 0.000 0.805 83 Q CB 2.399 31.262 28.738 0.208 0.000 1.457 83 Q HN 0.968 nan 8.270 nan 0.000 0.394 84 C N 2.360 121.777 119.300 0.195 0.000 2.482 84 C HA 0.933 5.388 4.460 -0.008 0.000 0.317 84 C C -1.046 174.047 174.990 0.173 0.000 1.197 84 C CA -0.320 58.823 59.018 0.209 0.000 1.432 84 C CB -0.287 27.604 27.740 0.252 0.000 2.062 84 C HN 0.813 nan 8.230 nan 0.000 0.471 85 I N 0.890 121.505 120.570 0.076 0.000 2.969 85 I HA 0.727 4.893 4.170 -0.008 0.000 0.307 85 I C -1.560 174.429 176.117 -0.213 0.000 1.149 85 I CA -0.891 60.379 61.300 -0.049 0.000 1.008 85 I CB 1.974 39.799 38.000 -0.292 0.000 1.232 85 I HN 0.482 nan 8.210 nan 0.000 0.435 86 F N 2.549 122.471 119.950 -0.047 0.000 2.361 86 F HA 0.787 5.310 4.527 -0.007 0.000 0.364 86 F C 0.800 176.575 175.800 -0.042 0.000 1.120 86 F CA -0.031 57.949 58.000 -0.033 0.000 1.102 86 F CB 1.512 40.470 39.000 -0.070 0.000 1.183 86 F HN 0.749 nan 8.300 nan 0.000 0.476 87 G N 2.260 111.089 108.800 0.048 0.000 3.243 87 G HA2 0.459 4.415 3.960 -0.008 0.000 0.248 87 G HA3 0.459 4.415 3.960 -0.008 0.000 0.248 87 G C -1.198 173.732 174.900 0.049 0.000 1.267 87 G CA -0.796 44.303 45.100 -0.002 0.000 0.906 87 G HN 0.351 nan 8.290 nan 0.000 0.592 88 N N -0.674 118.033 118.700 0.013 0.000 2.292 88 N HA 0.680 5.416 4.740 -0.008 0.000 0.303 88 N C -0.626 174.895 175.510 0.019 0.000 1.140 88 N CA -0.380 52.692 53.050 0.037 0.000 0.788 88 N CB 2.227 40.718 38.487 0.008 0.000 1.361 88 N HN 0.745 nan 8.380 nan 0.000 0.489 89 V N -2.449 117.477 119.914 0.020 0.000 3.007 89 V HA 0.680 4.796 4.120 -0.008 0.000 0.311 89 V C -0.837 175.231 176.094 -0.044 0.000 1.120 89 V CA -0.894 61.383 62.300 -0.040 0.000 0.980 89 V CB 1.603 33.343 31.823 -0.138 0.000 1.033 89 V HN 0.774 nan 8.190 nan 0.000 0.429 90 C N 3.612 122.886 119.300 -0.043 0.000 2.319 90 C HA 0.831 5.286 4.460 -0.008 0.000 0.323 90 C C -0.238 174.727 174.990 -0.042 0.000 1.277 90 C CA -0.117 58.887 59.018 -0.023 0.000 1.517 90 C CB 0.210 27.944 27.740 -0.010 0.000 2.206 90 C HN 0.942 nan 8.230 nan 0.000 0.486 91 V N 7.826 127.721 119.914 -0.031 0.000 2.394 91 V HA 0.355 4.470 4.120 -0.008 0.000 0.282 91 V C 0.101 176.205 176.094 0.017 0.000 1.031 91 V CA -0.310 61.968 62.300 -0.035 0.000 0.881 91 V CB 1.513 33.320 31.823 -0.027 0.000 0.982 91 V HN 0.747 nan 8.190 nan 0.000 0.451 92 L N 4.971 126.202 121.223 0.014 0.000 2.268 92 L HA 0.369 4.704 4.340 -0.008 0.000 0.289 92 L C 1.329 178.215 176.870 0.027 0.000 1.064 92 L CA -0.411 54.440 54.840 0.019 0.000 0.824 92 L CB 0.837 42.905 42.059 0.015 0.000 1.202 92 L HN 0.658 nan 8.230 nan 0.000 0.433 93 E N 1.944 122.163 120.200 0.033 0.000 2.265 93 E HA -0.185 4.160 4.350 -0.008 0.000 0.196 93 E C 1.008 177.623 176.600 0.025 0.000 0.996 93 E CA 1.015 57.437 56.400 0.037 0.000 0.832 93 E CB 0.085 29.808 29.700 0.040 0.000 0.756 93 E HN 0.755 nan 8.360 nan 0.000 0.491 94 D N -0.026 120.385 120.400 0.019 0.000 2.340 94 D HA -0.084 4.552 4.640 -0.008 0.000 0.220 94 D C 0.052 176.358 176.300 0.010 0.000 1.039 94 D CA -0.122 53.886 54.000 0.013 0.000 0.866 94 D CB -0.348 40.458 40.800 0.011 0.000 0.913 94 D HN -0.164 nan 8.370 nan 0.000 0.523 95 N N 0.042 118.749 118.700 0.012 0.000 2.696 95 N HA -0.206 4.529 4.740 -0.008 0.000 0.249 95 N C 0.570 176.083 175.510 0.004 0.000 1.090 95 N CA 1.081 54.135 53.050 0.007 0.000 0.716 95 N CB -1.787 36.702 38.487 0.004 0.000 1.020 95 N HN 0.536 nan 8.380 nan 0.000 0.548 96 S N -1.887 113.817 115.700 0.006 0.000 2.548 96 S HA 0.122 4.587 4.470 -0.008 0.000 0.215 96 S C 0.688 175.290 174.600 0.005 0.000 0.976 96 S CA -0.356 57.847 58.200 0.005 0.000 0.908 96 S CB 0.458 63.662 63.200 0.006 0.000 0.781 96 S HN 0.281 nan 8.310 nan 0.000 0.519 97 L N 1.909 123.135 121.223 0.005 0.000 2.410 97 L HA 0.411 4.746 4.340 -0.008 0.000 0.273 97 L C 0.883 177.754 176.870 0.001 0.000 1.152 97 L CA -0.137 54.707 54.840 0.006 0.000 0.855 97 L CB 0.136 42.201 42.059 0.010 0.000 1.129 97 L HN 0.069 nan 8.230 nan 0.000 0.463 98 I N 2.421 122.994 120.570 0.004 0.000 2.252 98 I HA -0.092 4.073 4.170 -0.008 0.000 0.245 98 I C 0.798 176.912 176.117 -0.004 0.000 1.102 98 I CA 1.201 62.502 61.300 0.001 0.000 1.385 98 I CB -0.186 37.817 38.000 0.005 0.000 1.064 98 I HN 0.720 nan 8.210 nan 0.000 0.414 99 Q N -0.782 119.018 119.800 -0.001 0.000 2.353 99 Q HA 0.353 4.688 4.340 -0.008 0.000 0.275 99 Q C -2.628 173.372 176.000 -0.001 0.000 1.029 99 Q CA -1.921 53.875 55.803 -0.011 0.000 0.848 99 Q CB 2.374 31.115 28.738 0.006 0.000 1.390 99 Q HN -0.190 nan 8.270 nan 0.000 0.401 100 P HA 0.127 nan 4.420 nan 0.000 0.268 100 P C -1.173 176.263 177.300 0.226 0.000 1.205 100 P CA 0.217 63.316 63.100 -0.001 0.000 0.771 100 P CB 0.426 31.870 31.700 -0.427 0.000 0.858 101 L N 2.988 124.406 121.223 0.325 0.000 2.341 101 L HA 0.457 4.792 4.340 -0.008 0.000 0.278 101 L C -0.188 176.821 176.870 0.232 0.000 1.005 101 L CA -1.033 53.969 54.840 0.270 0.000 0.818 101 L CB 1.515 43.649 42.059 0.125 0.000 1.259 101 L HN 0.213 nan 8.230 nan 0.000 0.418 102 L N 2.908 124.175 121.223 0.074 0.000 2.259 102 L HA 0.621 4.956 4.340 -0.008 0.000 0.288 102 L C 0.479 177.303 176.870 -0.077 0.000 1.051 102 L CA 0.282 54.992 54.840 -0.217 0.000 0.824 102 L CB 0.902 42.729 42.059 -0.386 0.000 1.206 102 L HN 0.614 nan 8.230 nan 0.000 0.429 103 G N 3.656 112.417 108.800 -0.066 0.000 2.535 103 G HA2 0.284 4.240 3.960 -0.008 0.000 0.303 103 G HA3 0.284 4.240 3.960 -0.008 0.000 0.303 103 G C 0.591 175.468 174.900 -0.037 0.000 1.237 103 G CA -0.603 44.478 45.100 -0.032 0.000 0.986 103 G HN 0.678 nan 8.290 nan 0.000 0.494 104 R N -0.243 120.242 120.500 -0.024 0.000 2.105 104 R HA -0.123 4.212 4.340 -0.008 0.000 0.239 104 R C 2.286 178.562 176.300 -0.039 0.000 1.135 104 R CA 1.672 57.758 56.100 -0.023 0.000 0.967 104 R CB -0.258 30.033 30.300 -0.015 0.000 0.861 104 R HN 0.752 nan 8.270 nan 0.000 0.442 105 D N 0.816 121.189 120.400 -0.045 0.000 2.154 105 D HA -0.240 4.395 4.640 -0.008 0.000 0.190 105 D C 1.223 177.466 176.300 -0.094 0.000 1.003 105 D CA 1.633 55.598 54.000 -0.058 0.000 0.849 105 D CB -0.700 40.070 40.800 -0.050 0.000 0.942 105 D HN 0.155 nan 8.370 nan 0.000 0.446 106 N N -0.528 118.103 118.700 -0.115 0.000 2.368 106 N HA 0.101 4.836 4.740 -0.008 0.000 0.176 106 N C 2.029 177.436 175.510 -0.170 0.000 1.021 106 N CA 0.329 53.258 53.050 -0.202 0.000 0.888 106 N CB -0.139 38.233 38.487 -0.191 0.000 0.995 106 N HN 0.284 nan 8.380 nan 0.000 0.437 107 M N 0.949 120.527 119.600 -0.036 0.000 2.213 107 M HA -0.080 4.396 4.480 -0.008 0.000 0.263 107 M C 2.050 178.359 176.300 0.014 0.000 1.062 107 M CA 1.192 56.523 55.300 0.051 0.000 1.105 107 M CB -0.391 32.226 32.600 0.029 0.000 1.385 107 M HN 0.158 nan 8.290 nan 0.000 0.417 108 I N -1.791 118.755 120.570 -0.039 0.000 2.439 108 I HA -0.192 3.974 4.170 -0.008 0.000 0.251 108 I C 1.857 177.938 176.117 -0.060 0.000 1.139 108 I CA 1.356 62.638 61.300 -0.031 0.000 1.438 108 I CB -0.548 37.432 38.000 -0.033 0.000 1.085 108 I HN 0.097 nan 8.210 nan 0.000 0.427 109 K N 0.635 120.944 120.400 -0.151 0.000 2.211 109 K HA -0.029 4.286 4.320 -0.008 0.000 0.203 109 K C 1.379 177.857 176.600 -0.204 0.000 1.050 109 K CA 1.309 57.467 56.287 -0.215 0.000 0.945 109 K CB -0.211 32.075 32.500 -0.357 0.000 0.732 109 K HN 0.297 nan 8.250 nan 0.000 0.451 110 F N 0.965 120.893 119.950 -0.036 0.000 2.765 110 F HA 0.102 4.627 4.527 -0.005 0.000 0.302 110 F C 0.475 176.262 175.800 -0.022 0.000 1.111 110 F CA -0.263 57.714 58.000 -0.039 0.000 1.359 110 F CB -0.708 38.247 39.000 -0.075 0.000 1.097 110 F HN 0.137 nan 8.300 nan 0.000 0.577 111 N N 1.290 120.067 118.700 0.128 0.000 2.738 111 N HA -0.228 4.507 4.740 -0.008 0.000 0.249 111 N C -0.406 175.157 175.510 0.088 0.000 1.047 111 N CA -0.150 52.950 53.050 0.083 0.000 0.707 111 N CB -0.899 37.631 38.487 0.071 0.000 0.937 111 N HN 0.194 nan 8.380 nan 0.000 0.545 112 I N 1.105 121.731 120.570 0.092 0.000 2.396 112 I HA 0.317 4.482 4.170 -0.008 0.000 0.292 112 I C 0.806 176.953 176.117 0.049 0.000 0.999 112 I CA -0.050 61.292 61.300 0.070 0.000 1.310 112 I CB 1.284 39.316 38.000 0.054 0.000 1.404 112 I HN 0.153 nan 8.210 nan 0.000 0.496 113 R N 4.847 125.374 120.500 0.046 0.000 2.855 113 R HA 0.687 5.022 4.340 -0.008 0.000 0.266 113 R C -1.458 174.861 176.300 0.032 0.000 1.034 113 R CA -0.941 55.179 56.100 0.033 0.000 0.944 113 R CB 1.913 32.231 30.300 0.030 0.000 1.219 113 R HN 0.440 nan 8.270 nan 0.000 0.474 114 L N 1.820 123.057 121.223 0.024 0.000 2.309 114 L HA 0.637 4.972 4.340 -0.008 0.000 0.282 114 L C -0.630 176.252 176.870 0.020 0.000 1.036 114 L CA -0.852 54.001 54.840 0.023 0.000 0.806 114 L CB 1.754 43.824 42.059 0.018 0.000 1.220 114 L HN 0.387 nan 8.230 nan 0.000 0.429 115 V N 0.978 120.903 119.914 0.019 0.000 3.007 115 V HA 0.672 4.787 4.120 -0.008 0.000 0.311 115 V C -0.518 175.584 176.094 0.013 0.000 1.120 115 V CA -0.751 61.558 62.300 0.015 0.000 0.980 115 V CB 2.020 33.852 31.823 0.015 0.000 1.033 115 V HN 0.887 nan 8.190 nan 0.000 0.429 116 M N 0.000 119.606 119.600 0.011 0.000 2.572 116 M HA 0.000 4.475 4.480 -0.008 0.000 0.227 116 M CA 0.000 55.305 55.300 0.009 0.000 0.988 116 M CB 0.000 32.605 32.600 0.008 0.000 1.302 116 M HN 0.000 nan 8.290 nan 0.000 0.411