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 1skg_1_A DATA FIRST_RESID 2001 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 2001 S HA 0.000 nan 4.470 nan 0.000 0.327 2001 S C 0.000 174.697 174.600 0.162 0.000 1.055 2001 S CA 0.000 58.219 58.200 0.031 0.000 1.107 2001 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 2002 L N 1.265 122.607 121.223 0.199 0.000 2.079 2002 L HA 0.166 4.509 4.340 0.005 0.000 0.210 2002 L C 2.074 179.098 176.870 0.258 0.000 1.081 2002 L CA 1.664 56.688 54.840 0.306 0.000 0.752 2002 L CB -1.010 41.202 42.059 0.255 0.000 0.896 2002 L HN 0.817 nan 8.230 nan 0.000 0.433 2003 L N -0.999 120.316 121.223 0.154 0.000 2.093 2003 L HA -0.206 4.137 4.340 0.005 0.000 0.208 2003 L C 2.472 179.413 176.870 0.119 0.000 1.085 2003 L CA 1.386 56.294 54.840 0.113 0.000 0.755 2003 L CB -0.377 41.723 42.059 0.067 0.000 0.904 2003 L HN 0.349 nan 8.230 nan 0.000 0.435 2004 E N -0.612 119.648 120.200 0.099 0.000 2.106 2004 E HA -0.238 4.116 4.350 0.005 0.000 0.192 2004 E C 1.969 178.736 176.600 0.279 0.000 0.984 2004 E CA 1.027 57.493 56.400 0.110 0.000 0.806 2004 E CB -0.113 29.503 29.700 -0.140 0.000 0.750 2004 E HN 0.289 nan 8.360 nan 0.000 0.458 2005 F N 1.320 121.363 119.950 0.155 0.000 2.126 2005 F HA -0.093 4.437 4.527 0.004 0.000 0.299 2005 F C 2.113 177.981 175.800 0.114 0.000 1.096 2005 F CA 1.757 59.860 58.000 0.172 0.000 1.255 2005 F CB -0.845 38.285 39.000 0.216 0.000 0.997 2005 F HN -0.036 nan 8.300 nan 0.000 0.479 2006 G N -0.134 108.712 108.800 0.076 0.000 2.408 2006 G HA2 -0.305 3.658 3.960 0.005 0.000 0.217 2006 G HA3 -0.305 3.658 3.960 0.005 0.000 0.217 2006 G C 1.776 176.669 174.900 -0.012 0.000 1.150 2006 G CA 0.815 45.877 45.100 -0.064 0.000 0.776 2006 G HN 0.439 nan 8.290 nan 0.000 0.542 2007 K N -0.249 120.194 120.400 0.072 0.000 2.057 2007 K HA 0.044 4.367 4.320 0.005 0.000 0.206 2007 K C 2.392 179.060 176.600 0.113 0.000 1.050 2007 K CA 1.128 57.470 56.287 0.092 0.000 0.935 2007 K CB -0.267 32.307 32.500 0.124 0.000 0.715 2007 K HN 0.308 nan 8.250 nan 0.000 0.439 2008 M N 0.857 120.548 119.600 0.151 0.000 2.108 2008 M HA -0.171 4.312 4.480 0.005 0.000 0.261 2008 M C 1.899 178.204 176.300 0.007 0.000 1.066 2008 M CA 1.599 56.965 55.300 0.110 0.000 1.107 2008 M CB -0.100 32.554 32.600 0.090 0.000 1.356 2008 M HN 0.214 nan 8.290 nan 0.000 0.406 2009 I N 0.062 120.571 120.570 -0.101 0.000 2.179 2009 I HA -0.320 3.853 4.170 0.005 0.000 0.242 2009 I C 2.298 178.372 176.117 -0.073 0.000 1.088 2009 I CA 0.942 62.140 61.300 -0.169 0.000 1.357 2009 I CB -0.487 37.280 38.000 -0.387 0.000 1.051 2009 I HN 0.362 nan 8.210 nan 0.000 0.409 2010 L N 0.867 122.069 121.223 -0.035 0.000 2.046 2010 L HA -0.203 4.140 4.340 0.005 0.000 0.208 2010 L C 2.337 179.215 176.870 0.013 0.000 1.077 2010 L CA 1.889 56.727 54.840 -0.002 0.000 0.747 2010 L CB -0.630 41.434 42.059 0.008 0.000 0.896 2010 L HN 0.183 nan 8.230 nan 0.000 0.432 2011 E N -0.757 119.465 120.200 0.036 0.000 2.085 2011 E HA -0.279 4.074 4.350 0.005 0.000 0.194 2011 E C 2.066 178.688 176.600 0.037 0.000 0.994 2011 E CA 1.436 57.867 56.400 0.051 0.000 0.801 2011 E CB -0.011 29.747 29.700 0.098 0.000 0.743 2011 E HN 0.484 nan 8.360 nan 0.000 0.453 2012 E N -0.492 119.723 120.200 0.025 0.000 2.076 2012 E HA -0.098 4.256 4.350 0.005 0.000 0.190 2012 E C 2.005 178.614 176.600 0.016 0.000 0.979 2012 E CA 1.743 58.154 56.400 0.019 0.000 0.807 2012 E CB 0.136 29.840 29.700 0.007 0.000 0.761 2012 E HN 0.321 nan 8.360 nan 0.000 0.454 2013 T N -3.649 110.911 114.554 0.009 0.000 2.990 2013 T HA 0.429 4.782 4.350 0.005 0.000 0.250 2013 T C 1.009 175.703 174.700 -0.009 0.000 1.041 2013 T CA 0.354 62.460 62.100 0.010 0.000 1.010 2013 T CB 0.227 69.116 68.868 0.035 0.000 1.003 2013 T HN 0.317 nan 8.240 nan 0.000 0.499 2017 L N 2.374 123.579 121.223 -0.031 0.000 2.410 2017 L HA 0.130 4.474 4.340 0.005 0.000 0.273 2017 L C 1.595 178.480 176.870 0.026 0.000 1.152 2017 L CA 0.108 54.946 54.840 -0.004 0.000 0.855 2017 L CB 0.903 42.957 42.059 -0.009 0.000 1.129 2017 L HN 0.974 nan 8.230 nan 0.000 0.463 2018 A N 5.223 128.065 122.820 0.037 0.000 1.908 2018 A HA -0.048 4.275 4.320 0.005 0.000 0.218 2018 A C 0.995 178.624 177.584 0.075 0.000 1.181 2018 A CA 1.144 53.220 52.037 0.064 0.000 0.627 2018 A CB -0.425 18.552 19.000 -0.039 0.000 0.818 2018 A HN 0.622 nan 8.150 nan 0.000 0.445 2019 I N 0.657 121.258 120.570 0.053 0.000 2.307 2019 I HA 0.231 4.404 4.170 0.005 0.000 0.289 2019 I C -1.699 174.433 176.117 0.025 0.000 1.021 2019 I CA -1.515 59.816 61.300 0.052 0.000 1.224 2019 I CB 1.909 39.942 38.000 0.056 0.000 1.376 2019 I HN 0.144 nan 8.210 nan 0.000 0.470 2020 P HA 0.179 nan 4.420 nan 0.000 0.275 2020 P C 0.802 178.109 177.300 0.012 0.000 1.310 2020 P CA 0.083 63.198 63.100 0.025 0.000 0.904 2020 P CB 0.759 32.471 31.700 0.019 0.000 1.381 2021 S N -0.687 114.975 115.700 -0.063 0.000 2.428 2021 S HA -0.012 4.461 4.470 0.005 0.000 0.230 2021 S C 0.644 175.030 174.600 -0.356 0.000 1.014 2021 S CA 0.925 58.994 58.200 -0.219 0.000 0.957 2021 S CB -0.513 62.366 63.200 -0.535 0.000 0.784 2021 S HN 0.273 nan 8.310 nan 0.000 0.499 2022 Y N 0.047 120.325 120.300 -0.036 0.000 2.626 2022 Y HA 0.242 4.794 4.550 0.003 0.000 0.248 2022 Y C 1.888 177.822 175.900 0.056 0.000 1.147 2022 Y CA -0.291 57.746 58.100 -0.106 0.000 1.219 2022 Y CB 0.157 38.357 38.460 -0.434 0.000 1.279 2022 Y HN 0.221 nan 8.280 nan 0.000 0.541 2023 S N -1.188 114.635 115.700 0.204 0.000 2.501 2023 S HA 0.007 4.480 4.470 0.005 0.000 0.220 2023 S C 1.200 175.934 174.600 0.223 0.000 0.997 2023 S CA 0.588 58.916 58.200 0.214 0.000 0.919 2023 S CB -0.094 63.198 63.200 0.154 0.000 0.778 2023 S HN 0.233 nan 8.310 nan 0.000 0.523 2024 S N -0.605 115.221 115.700 0.209 0.000 3.093 2024 S HA 0.330 4.804 4.470 0.005 0.000 0.251 2024 S C -0.675 174.051 174.600 0.211 0.000 0.905 2024 S CA -0.752 57.556 58.200 0.179 0.000 1.124 2024 S CB -0.649 62.604 63.200 0.089 0.000 1.124 2024 S HN 0.405 nan 8.310 nan 0.000 0.574 2025 Y N 2.784 123.155 120.300 0.117 0.000 2.327 2025 Y HA 0.551 5.104 4.550 0.005 0.000 0.336 2025 Y C 1.088 177.023 175.900 0.059 0.000 1.035 2025 Y CA 1.111 59.251 58.100 0.065 0.000 1.165 2025 Y CB 0.558 39.024 38.460 0.009 0.000 1.181 2025 Y HN 0.675 nan 8.280 nan 0.000 0.494 2026 G N 3.273 111.928 108.800 -0.242 0.000 2.574 2026 G HA2 -0.341 3.622 3.960 0.005 0.000 0.282 2026 G HA3 -0.341 3.622 3.960 0.005 0.000 0.282 2026 G C 0.793 175.679 174.900 -0.024 0.000 1.257 2026 G CA 0.077 44.956 45.100 -0.368 0.000 0.956 2026 G HN 0.858 nan 8.290 nan 0.000 0.560 2027 c N -1.485 117.092 118.600 -0.038 0.000 2.590 2027 c HA 0.405 4.978 4.570 0.005 0.000 0.272 2027 c C 1.954 175.872 174.090 -0.286 0.000 1.338 2027 c CA 1.384 57.640 56.329 -0.122 0.000 1.746 2027 c CB -0.999 41.368 42.510 -0.239 0.000 2.020 2027 c HN 0.493 nan 8.230 nan 0.000 0.531 2028 Y N -1.547 118.881 120.300 0.213 0.000 2.432 2028 Y HA 0.270 4.823 4.550 0.005 0.000 0.252 2028 Y C 1.221 177.288 175.900 0.278 0.000 1.097 2028 Y CA -0.390 57.855 58.100 0.243 0.000 1.250 2028 Y CB -0.045 38.580 38.460 0.274 0.000 1.245 2028 Y HN 0.100 nan 8.280 nan 0.000 0.522 2029 c N 1.532 120.388 118.600 0.426 0.000 2.482 2029 c HA 0.527 5.100 4.570 0.005 0.000 0.378 2029 c C 1.692 176.021 174.090 0.399 0.000 1.284 2029 c CA 0.436 57.025 56.329 0.433 0.000 1.826 2029 c CB -0.233 42.545 42.510 0.448 0.000 2.473 2029 c HN 0.925 nan 8.230 nan 0.000 0.562 2030 G N 2.209 111.255 108.800 0.410 0.000 2.234 2030 G HA2 -0.296 3.667 3.960 0.005 0.000 0.260 2030 G HA3 -0.296 3.667 3.960 0.005 0.000 0.260 2030 G C -0.038 175.188 174.900 0.544 0.000 0.987 2030 G CA 0.597 45.953 45.100 0.426 0.000 0.625 2030 G HN 0.797 nan 8.290 nan 0.000 0.532 2031 W N 0.666 122.071 121.300 0.175 0.000 0.456 2031 W HA 0.483 5.145 4.660 0.003 0.000 0.293 2031 W C 0.905 177.471 176.519 0.078 0.000 0.745 2031 W CA -0.536 56.882 57.345 0.122 0.000 1.107 2031 W CB -0.162 29.358 29.460 0.100 0.000 0.973 2031 W HN 0.587 nan 8.180 nan 0.000 0.487 2032 G N 0.278 109.184 108.800 0.176 0.000 2.667 2032 G HA2 0.442 4.405 3.960 0.005 0.000 0.250 2032 G HA3 0.442 4.405 3.960 0.005 0.000 0.250 2032 G C 0.785 175.676 174.900 -0.015 0.000 1.212 2032 G CA 0.734 45.876 45.100 0.069 0.000 0.874 2032 G HN 0.649 nan 8.290 nan 0.000 0.561 2033 G N -0.832 107.903 108.800 -0.107 0.000 4.137 2033 G HA2 0.184 4.147 3.960 0.005 0.000 0.194 2033 G HA3 0.184 4.147 3.960 0.005 0.000 0.194 2033 G C 0.213 175.176 174.900 0.105 0.000 0.891 2033 G CA 0.492 45.611 45.100 0.032 0.000 0.946 2033 G HN 0.991 nan 8.290 nan 0.000 0.332 2034 K N -0.510 119.842 120.400 -0.079 0.000 2.495 2034 K HA 0.736 5.059 4.320 0.005 0.000 0.268 2034 K C -0.017 176.581 176.600 -0.003 0.000 1.008 2034 K CA -0.485 55.842 56.287 0.067 0.000 0.882 2034 K CB 2.413 34.944 32.500 0.052 0.000 1.443 2034 K HN 1.704 nan 8.250 nan 0.000 0.447 2035 G N 0.200 109.085 108.800 0.141 0.000 2.629 2035 G HA2 -0.062 3.901 3.960 0.005 0.000 0.686 2035 G HA3 -0.062 3.901 3.960 0.005 0.000 0.686 2035 G C -1.032 173.998 174.900 0.218 0.000 1.232 2035 G CA -0.711 44.456 45.100 0.113 0.000 0.803 2035 G HN 0.607 nan 8.290 nan 0.000 0.638 2036 T N 3.730 118.342 114.554 0.097 0.000 2.761 2036 T HA 0.522 4.875 4.350 0.005 0.000 0.296 2036 T C -1.858 172.876 174.700 0.057 0.000 0.934 2036 T CA -0.270 61.850 62.100 0.033 0.000 1.091 2036 T CB 1.134 69.986 68.868 -0.027 0.000 0.896 2036 T HN 0.503 nan 8.240 nan 0.000 0.515 2037 P HA 0.075 nan 4.420 nan 0.000 0.265 2037 P C 0.713 177.943 177.300 -0.115 0.000 1.187 2037 P CA -0.289 62.847 63.100 0.060 0.000 0.766 2037 P CB 0.598 32.270 31.700 -0.047 0.000 0.820 2038 K N 1.609 121.842 120.400 -0.279 0.000 2.296 2038 K HA 0.012 4.335 4.320 0.005 0.000 0.200 2038 K C 0.617 176.994 176.600 -0.372 0.000 1.048 2038 K CA 1.280 57.238 56.287 -0.548 0.000 0.966 2038 K CB -0.422 31.243 32.500 -1.392 0.000 0.754 2038 K HN 0.695 nan 8.250 nan 0.000 0.466 2039 D N -3.333 116.951 120.400 -0.193 0.000 2.792 2039 D HA 0.186 4.829 4.640 0.005 0.000 0.335 2039 D C 0.403 176.722 176.300 0.032 0.000 1.353 2039 D CA -0.056 53.922 54.000 -0.037 0.000 0.839 2039 D CB 0.080 40.913 40.800 0.056 0.000 1.396 2039 D HN -0.177 nan 8.370 nan 0.000 0.479 2040 A N -0.313 122.548 122.820 0.069 0.000 1.933 2040 A HA -0.041 4.282 4.320 0.005 0.000 0.218 2040 A C 1.925 179.588 177.584 0.131 0.000 1.175 2040 A CA 2.457 54.541 52.037 0.078 0.000 0.628 2040 A CB -1.189 17.856 19.000 0.076 0.000 0.814 2040 A HN 0.603 nan 8.150 nan 0.000 0.444 2041 T N -0.199 114.459 114.554 0.173 0.000 2.746 2041 T HA -0.144 4.209 4.350 0.005 0.000 0.267 2041 T C 1.726 176.587 174.700 0.269 0.000 1.039 2041 T CA 1.674 63.909 62.100 0.225 0.000 1.142 2041 T CB -0.370 68.511 68.868 0.022 0.000 0.866 2041 T HN 0.542 nan 8.240 nan 0.000 0.444 2042 D N 0.715 121.273 120.400 0.262 0.000 2.178 2042 D HA -0.034 4.609 4.640 0.005 0.000 0.202 2042 D C 2.324 178.773 176.300 0.247 0.000 0.974 2042 D CA 0.837 55.020 54.000 0.305 0.000 0.841 2042 D CB -0.051 40.864 40.800 0.190 0.000 0.953 2042 D HN 0.269 nan 8.370 nan 0.000 0.478 2043 R N -0.525 120.057 120.500 0.136 0.000 2.115 2043 R HA -0.061 4.282 4.340 0.005 0.000 0.230 2043 R C 2.540 178.914 176.300 0.124 0.000 1.111 2043 R CA 0.976 57.125 56.100 0.082 0.000 0.976 2043 R CB -0.468 29.833 30.300 0.002 0.000 0.870 2043 R HN 0.297 nan 8.270 nan 0.000 0.445 2044 c N -0.182 118.495 118.600 0.127 0.000 2.413 2044 c HA -0.171 4.402 4.570 0.005 0.000 0.276 2044 c C 2.876 177.000 174.090 0.057 0.000 1.248 2044 c CA 0.335 56.680 56.329 0.026 0.000 1.742 2044 c CB -0.885 41.586 42.510 -0.064 0.000 2.017 2044 c HN 0.609 nan 8.230 nan 0.000 0.481 2045 c N -0.279 118.468 118.600 0.245 0.000 2.457 2045 c HA -0.063 4.510 4.570 0.005 0.000 0.278 2045 c C 2.411 176.627 174.090 0.211 0.000 1.309 2045 c CA 0.618 57.127 56.329 0.298 0.000 1.735 2045 c CB -1.640 41.145 42.510 0.459 0.000 1.992 2045 c HN 0.673 nan 8.230 nan 0.000 0.493 2046 F N 1.776 121.712 119.950 -0.023 0.000 2.069 2046 F HA -0.179 4.351 4.527 0.005 0.000 0.298 2046 F C 2.244 177.929 175.800 -0.193 0.000 1.113 2046 F CA 1.965 59.768 58.000 -0.329 0.000 1.214 2046 F CB -0.472 38.166 39.000 -0.604 0.000 0.978 2046 F HN 0.025 nan 8.300 nan 0.000 0.474 2047 V N 0.310 120.218 119.914 -0.011 0.000 2.343 2047 V HA -0.333 3.790 4.120 0.005 0.000 0.247 2047 V C 2.549 178.537 176.094 -0.177 0.000 1.051 2047 V CA 2.315 64.559 62.300 -0.093 0.000 1.036 2047 V CB -1.070 30.752 31.823 -0.001 0.000 0.654 2047 V HN 0.544 nan 8.190 nan 0.000 0.451 2048 H N 0.039 118.952 119.070 -0.260 0.000 2.387 2048 H HA -0.173 4.386 4.556 0.005 0.000 0.299 2048 H C 2.074 177.119 175.328 -0.471 0.000 1.090 2048 H CA 1.856 57.665 56.048 -0.399 0.000 1.332 2048 H CB 0.132 29.657 29.762 -0.396 0.000 1.386 2048 H HN 0.415 nan 8.280 nan 0.000 0.516 2049 D N 0.123 120.318 120.400 -0.342 0.000 2.117 2049 D HA -0.132 4.511 4.640 0.005 0.000 0.197 2049 D C 2.521 178.622 176.300 -0.331 0.000 0.987 2049 D CA 1.068 54.876 54.000 -0.320 0.000 0.829 2049 D CB -0.739 39.963 40.800 -0.164 0.000 0.961 2049 D HN 0.371 nan 8.370 nan 0.000 0.460 2050 c N 0.248 118.594 118.600 -0.424 0.000 2.425 2050 c HA -0.137 4.437 4.570 0.005 0.000 0.277 2050 c C 3.034 176.992 174.090 -0.220 0.000 1.280 2050 c CA 0.077 56.202 56.329 -0.342 0.000 1.744 2050 c CB -0.993 41.289 42.510 -0.380 0.000 1.989 2050 c HN 0.486 nan 8.230 nan 0.000 0.491 2051 c N -0.169 118.284 118.600 -0.244 0.000 2.432 2051 c HA -0.126 4.447 4.570 0.005 0.000 0.277 2051 c C 2.665 176.710 174.090 -0.075 0.000 1.249 2051 c CA 0.998 57.220 56.329 -0.178 0.000 1.725 2051 c CB -1.464 40.912 42.510 -0.223 0.000 2.028 2051 c HN 0.649 nan 8.230 nan 0.000 0.477 2052 Y N 1.203 121.299 120.300 -0.339 0.000 2.274 2052 Y HA 0.037 4.589 4.550 0.004 0.000 0.290 2052 Y C 2.706 178.489 175.900 -0.194 0.000 1.145 2052 Y CA 1.267 59.197 58.100 -0.283 0.000 1.203 2052 Y CB -1.543 36.719 38.460 -0.330 0.000 0.984 2052 Y HN 0.440 nan 8.280 nan 0.000 0.533 2053 G N -0.010 108.776 108.800 -0.024 0.000 2.448 2053 G HA2 -0.243 3.721 3.960 0.005 0.000 0.219 2053 G HA3 -0.243 3.721 3.960 0.005 0.000 0.219 2053 G C 1.507 176.371 174.900 -0.060 0.000 1.127 2053 G CA 0.728 45.793 45.100 -0.058 0.000 0.766 2053 G HN 0.327 nan 8.290 nan 0.000 0.552 2054 N N 0.306 118.969 118.700 -0.062 0.000 2.520 2054 N HA 0.004 4.747 4.740 0.005 0.000 0.185 2054 N C 0.810 176.287 175.510 -0.055 0.000 1.068 2054 N CA 0.516 53.532 53.050 -0.058 0.000 0.911 2054 N CB 0.090 38.541 38.487 -0.060 0.000 0.961 2054 N HN 0.305 nan 8.380 nan 0.000 0.446 2055 L N 1.631 122.818 121.223 -0.060 0.000 2.892 2055 L HA 0.341 4.684 4.340 0.005 0.000 0.251 2055 L C -2.235 174.588 176.870 -0.079 0.000 1.339 2055 L CA -1.442 53.353 54.840 -0.074 0.000 0.900 2055 L CB 0.960 42.960 42.059 -0.099 0.000 1.246 2055 L HN -0.186 nan 8.230 nan 0.000 0.524 2068 P HA -0.065 nan 4.420 nan 0.000 0.223 2068 P C 1.268 178.442 177.300 -0.210 0.000 1.151 2068 P CA 0.896 63.722 63.100 -0.457 0.000 0.787 2068 P CB 0.558 31.431 31.700 -1.378 0.000 0.788 2069 K N 0.148 120.476 120.400 -0.120 0.000 2.097 2069 K HA -0.042 4.281 4.320 0.005 0.000 0.206 2069 K C 1.949 178.566 176.600 0.028 0.000 1.049 2069 K CA 1.991 58.291 56.287 0.022 0.000 0.933 2069 K CB -0.392 32.132 32.500 0.041 0.000 0.717 2069 K HN 0.308 nan 8.250 nan 0.000 0.442 2070 S N -0.486 115.209 115.700 -0.009 0.000 2.554 2070 S HA 0.020 4.493 4.470 0.005 0.000 0.227 2070 S C 0.420 175.012 174.600 -0.013 0.000 1.050 2070 S CA -0.425 57.775 58.200 -0.001 0.000 0.927 2070 S CB 0.206 63.405 63.200 -0.001 0.000 0.859 2070 S HN 0.036 nan 8.310 nan 0.000 0.494 2071 D N 2.652 123.039 120.400 -0.021 0.000 2.383 2071 D HA 0.234 4.877 4.640 0.005 0.000 0.252 2071 D C -0.258 176.036 176.300 -0.009 0.000 1.166 2071 D CA 0.093 54.087 54.000 -0.010 0.000 0.879 2071 D CB 0.649 41.444 40.800 -0.008 0.000 1.164 2071 D HN 0.251 nan 8.370 nan 0.000 0.462 2072 R N 2.937 123.418 120.500 -0.032 0.000 2.404 2072 R HA 0.364 4.708 4.340 0.005 0.000 0.291 2072 R C -0.511 175.772 176.300 -0.029 0.000 1.025 2072 R CA -0.701 55.330 56.100 -0.116 0.000 0.991 2072 R CB 1.030 31.276 30.300 -0.090 0.000 1.053 2072 R HN 0.472 nan 8.270 nan 0.000 0.479 2073 Y N -0.929 119.415 120.300 0.074 0.000 2.630 2073 Y HA 0.614 5.170 4.550 0.010 0.000 0.337 2073 Y C -0.637 175.335 175.900 0.120 0.000 1.051 2073 Y CA -1.509 56.640 58.100 0.082 0.000 1.121 2073 Y CB 0.961 39.470 38.460 0.083 0.000 1.299 2073 Y HN 0.064 nan 8.280 nan 0.000 0.498 2074 K N 1.301 121.916 120.400 0.357 0.000 2.259 2074 K HA 0.429 4.752 4.320 0.005 0.000 0.249 2074 K C -1.533 175.298 176.600 0.384 0.000 0.942 2074 K CA -0.693 55.746 56.287 0.252 0.000 0.816 2074 K CB 2.117 34.681 32.500 0.106 0.000 1.155 2074 K HN 0.971 nan 8.250 nan 0.000 0.428 2075 Y N -1.279 119.128 120.300 0.178 0.000 2.625 2075 Y HA 0.623 5.176 4.550 0.005 0.000 0.338 2075 Y C -0.700 175.251 175.900 0.085 0.000 1.123 2075 Y CA -1.235 56.942 58.100 0.129 0.000 1.046 2075 Y CB 1.484 40.038 38.460 0.156 0.000 1.299 2075 Y HN 0.549 nan 8.280 nan 0.000 0.464 2076 K N 0.696 121.183 120.400 0.145 0.000 2.372 2076 K HA 0.725 5.048 4.320 0.005 0.000 0.251 2076 K C -1.245 175.443 176.600 0.147 0.000 1.055 2076 K CA -1.370 54.936 56.287 0.031 0.000 0.879 2076 K CB 2.019 34.528 32.500 0.016 0.000 1.384 2076 K HN 0.627 nan 8.250 nan 0.000 0.465 2077 R N 0.740 121.292 120.500 0.088 0.000 2.494 2077 R HA 0.443 4.787 4.340 0.005 0.000 0.305 2077 R C -1.182 175.153 176.300 0.057 0.000 0.959 2077 R CA -0.942 55.216 56.100 0.097 0.000 0.864 2077 R CB 1.888 32.238 30.300 0.084 0.000 1.159 2077 R HN 0.447 nan 8.270 nan 0.000 0.446 2078 V N 3.457 123.402 119.914 0.052 0.000 2.349 2078 V HA 0.117 4.240 4.120 0.005 0.000 0.284 2078 V C -0.273 175.838 176.094 0.030 0.000 1.014 2078 V CA -1.146 61.175 62.300 0.035 0.000 0.826 2078 V CB 1.058 32.899 31.823 0.030 0.000 1.009 2078 V HN 0.756 nan 8.190 nan 0.000 0.431 2079 N N 4.621 123.336 118.700 0.025 0.000 2.882 2079 N HA -0.180 4.563 4.740 0.005 0.000 0.310 2079 N C 1.333 176.858 175.510 0.026 0.000 1.127 2079 N CA 1.721 54.785 53.050 0.023 0.000 0.773 2079 N CB -0.320 38.177 38.487 0.017 0.000 1.007 2079 N HN 1.241 nan 8.380 nan 0.000 0.594 2080 G N 0.069 108.889 108.800 0.033 0.000 2.550 2080 G HA2 -0.303 3.660 3.960 0.005 0.000 0.233 2080 G HA3 -0.303 3.660 3.960 0.005 0.000 0.233 2080 G C 0.374 175.300 174.900 0.043 0.000 1.170 2080 G CA 0.542 45.664 45.100 0.036 0.000 0.693 2080 G HN 1.117 nan 8.290 nan 0.000 0.512 2081 A N 0.619 123.462 122.820 0.039 0.000 2.354 2081 A HA 0.698 5.021 4.320 0.005 0.000 0.269 2081 A C 0.440 178.060 177.584 0.060 0.000 1.109 2081 A CA -0.192 51.867 52.037 0.036 0.000 0.800 2081 A CB 0.278 19.292 19.000 0.024 0.000 1.045 2081 A HN 0.791 nan 8.150 nan 0.000 0.489 2082 I N 2.219 122.820 120.570 0.051 0.000 2.416 2082 I HA 0.229 4.402 4.170 0.005 0.000 0.288 2082 I C -0.565 175.590 176.117 0.064 0.000 1.051 2082 I CA -0.058 61.290 61.300 0.081 0.000 1.375 2082 I CB 1.211 39.196 38.000 -0.025 0.000 1.407 2082 I HN 0.253 nan 8.210 nan 0.000 0.516 2083 V N 6.330 126.316 119.914 0.122 0.000 2.376 2083 V HA 0.199 4.322 4.120 0.005 0.000 0.287 2083 V C -0.136 176.032 176.094 0.124 0.000 1.015 2083 V CA -0.704 61.647 62.300 0.085 0.000 0.834 2083 V CB 1.351 33.215 31.823 0.068 0.000 1.001 2083 V HN 0.825 nan 8.190 nan 0.000 0.428 2084 c N 4.720 123.357 118.600 0.061 0.000 2.632 2084 c HA 0.275 4.848 4.570 0.005 0.000 0.415 2084 c C 0.954 175.090 174.090 0.076 0.000 1.332 2084 c CA -0.419 55.952 56.329 0.068 0.000 1.874 2084 c CB -0.810 41.671 42.510 -0.047 0.000 2.596 2084 c HN 0.819 nan 8.230 nan 0.000 0.590 2085 E N 1.392 121.659 120.200 0.113 0.000 2.283 2085 E HA 0.273 4.627 4.350 0.005 0.000 0.267 2085 E C -0.085 176.554 176.600 0.065 0.000 1.045 2085 E CA -0.553 55.895 56.400 0.079 0.000 0.884 2085 E CB 1.080 30.829 29.700 0.083 0.000 1.106 2085 E HN 0.562 nan 8.360 nan 0.000 0.408 2089 T N -0.726 113.845 114.554 0.028 0.000 2.766 2089 T HA 0.434 4.787 4.350 0.005 0.000 0.295 2089 T C 1.570 176.273 174.700 0.006 0.000 1.024 2089 T CA 0.989 63.097 62.100 0.013 0.000 1.018 2089 T CB 1.164 70.038 68.868 0.010 0.000 1.002 2089 T HN 0.557 nan 8.240 nan 0.000 0.532 2090 S N 0.125 115.822 115.700 -0.005 0.000 2.359 2090 S HA -0.141 4.332 4.470 0.005 0.000 0.224 2090 S C 2.287 176.874 174.600 -0.021 0.000 1.035 2090 S CA 1.264 59.456 58.200 -0.014 0.000 1.018 2090 S CB -0.911 62.278 63.200 -0.018 0.000 0.876 2090 S HN 0.842 nan 8.310 nan 0.000 0.448 2091 c N 1.604 120.191 118.600 -0.021 0.000 2.429 2091 c HA -0.075 4.498 4.570 0.005 0.000 0.277 2091 c C 2.662 176.741 174.090 -0.019 0.000 1.262 2091 c CA 0.662 56.971 56.329 -0.033 0.000 1.733 2091 c CB -1.283 41.206 42.510 -0.036 0.000 2.010 2091 c HN 0.633 nan 8.230 nan 0.000 0.483 2092 E N 0.785 120.995 120.200 0.017 0.000 2.077 2092 E HA -0.172 4.181 4.350 0.005 0.000 0.193 2092 E C 1.852 178.461 176.600 0.015 0.000 0.989 2092 E CA 1.132 57.577 56.400 0.074 0.000 0.800 2092 E CB -0.175 29.593 29.700 0.114 0.000 0.746 2092 E HN 0.606 nan 8.360 nan 0.000 0.452 2093 N N 0.788 119.482 118.700 -0.010 0.000 2.120 2093 N HA -0.139 4.604 4.740 0.005 0.000 0.188 2093 N C 1.703 177.155 175.510 -0.097 0.000 1.024 2093 N CA 1.124 54.144 53.050 -0.049 0.000 0.852 2093 N CB -0.205 38.264 38.487 -0.029 0.000 1.003 2093 N HN 0.139 nan 8.380 nan 0.000 0.424 2094 R N 0.357 120.810 120.500 -0.078 0.000 2.090 2094 R HA 0.141 4.484 4.340 0.005 0.000 0.228 2094 R C 2.303 178.539 176.300 -0.107 0.000 1.110 2094 R CA 0.624 56.673 56.100 -0.086 0.000 0.973 2094 R CB -0.268 29.992 30.300 -0.067 0.000 0.869 2094 R HN 0.210 nan 8.270 nan 0.000 0.440 2095 I N 0.160 120.664 120.570 -0.110 0.000 2.179 2095 I HA -0.383 3.790 4.170 0.005 0.000 0.242 2095 I C 2.720 178.685 176.117 -0.254 0.000 1.088 2095 I CA 1.075 62.311 61.300 -0.107 0.000 1.357 2095 I CB -0.399 37.572 38.000 -0.047 0.000 1.051 2095 I HN 0.323 nan 8.210 nan 0.000 0.409 2096 c N 1.177 119.459 118.600 -0.531 0.000 2.413 2096 c HA -0.163 4.410 4.570 0.005 0.000 0.276 2096 c C 2.838 176.644 174.090 -0.474 0.000 1.248 2096 c CA 1.198 56.943 56.329 -0.974 0.000 1.742 2096 c CB -0.983 40.987 42.510 -0.900 0.000 2.017 2096 c HN 0.447 nan 8.230 nan 0.000 0.481 2097 E N -0.159 119.875 120.200 -0.277 0.000 2.106 2097 E HA -0.154 4.199 4.350 0.005 0.000 0.192 2097 E C 2.279 178.784 176.600 -0.159 0.000 0.984 2097 E CA 1.474 57.763 56.400 -0.185 0.000 0.806 2097 E CB -0.690 28.934 29.700 -0.126 0.000 0.750 2097 E HN 0.765 nan 8.360 nan 0.000 0.458 2098 c N 1.347 119.867 118.600 -0.134 0.000 2.413 2098 c HA -0.144 4.429 4.570 0.005 0.000 0.276 2098 c C 2.299 176.332 174.090 -0.096 0.000 1.236 2098 c CA 0.785 57.053 56.329 -0.101 0.000 1.735 2098 c CB -0.792 41.678 42.510 -0.066 0.000 2.031 2098 c HN 0.394 nan 8.230 nan 0.000 0.474 2099 D N 0.454 120.761 120.400 -0.155 0.000 2.097 2099 D HA -0.116 4.527 4.640 0.005 0.000 0.197 2099 D C 2.141 178.358 176.300 -0.137 0.000 0.984 2099 D CA 1.053 54.902 54.000 -0.252 0.000 0.826 2099 D CB -0.511 40.208 40.800 -0.134 0.000 0.973 2099 D HN 0.538 nan 8.370 nan 0.000 0.460 2100 K N 0.815 121.101 120.400 -0.190 0.000 2.044 2100 K HA -0.184 4.139 4.320 0.005 0.000 0.210 2100 K C 1.996 178.508 176.600 -0.147 0.000 1.049 2100 K CA 1.645 57.826 56.287 -0.177 0.000 0.927 2100 K CB -0.135 32.248 32.500 -0.194 0.000 0.713 2100 K HN 0.044 nan 8.250 nan 0.000 0.443 2101 A N 0.929 123.660 122.820 -0.149 0.000 1.902 2101 A HA -0.099 4.225 4.320 0.005 0.000 0.217 2101 A C 2.362 179.818 177.584 -0.214 0.000 1.181 2101 A CA 1.972 53.921 52.037 -0.147 0.000 0.623 2101 A CB -0.878 18.048 19.000 -0.125 0.000 0.818 2101 A HN 0.544 nan 8.150 nan 0.000 0.443 2102 A N -0.274 122.379 122.820 -0.279 0.000 1.930 2102 A HA 0.204 4.527 4.320 0.005 0.000 0.217 2102 A C 2.489 179.651 177.584 -0.704 0.000 1.175 2102 A CA 1.962 53.669 52.037 -0.550 0.000 0.627 2102 A CB -0.949 17.650 19.000 -0.669 0.000 0.815 2102 A HN 1.030 nan 8.150 nan 0.000 0.443 2103 A N 0.025 122.664 122.820 -0.301 0.000 1.902 2103 A HA -0.074 4.249 4.320 0.005 0.000 0.217 2103 A C 2.105 179.603 177.584 -0.144 0.000 1.181 2103 A CA 1.489 53.414 52.037 -0.187 0.000 0.623 2103 A CB -0.604 18.363 19.000 -0.054 0.000 0.818 2103 A HN 0.490 nan 8.150 nan 0.000 0.443 2104 I N -0.900 119.588 120.570 -0.136 0.000 2.226 2104 I HA -0.318 3.855 4.170 0.005 0.000 0.245 2104 I C 2.698 178.765 176.117 -0.084 0.000 1.100 2104 I CA 1.314 62.563 61.300 -0.085 0.000 1.374 2104 I CB -0.453 37.501 38.000 -0.078 0.000 1.057 2104 I HN 0.555 nan 8.210 nan 0.000 0.413 2105 c N 0.868 119.371 118.600 -0.163 0.000 2.413 2105 c HA -0.219 4.354 4.570 0.005 0.000 0.276 2105 c C 2.804 176.885 174.090 -0.014 0.000 1.248 2105 c CA 0.757 57.010 56.329 -0.127 0.000 1.742 2105 c CB -1.095 41.284 42.510 -0.219 0.000 2.017 2105 c HN 0.427 nan 8.230 nan 0.000 0.481 2106 F N 1.315 121.209 119.950 -0.093 0.000 2.134 2106 F HA 0.003 4.533 4.527 0.004 0.000 0.299 2106 F C 2.513 178.295 175.800 -0.030 0.000 1.097 2106 F CA 1.775 59.716 58.000 -0.098 0.000 1.264 2106 F CB -1.262 37.519 39.000 -0.366 0.000 1.001 2106 F HN 0.186 nan 8.300 nan 0.000 0.479 2107 R N 0.846 121.428 120.500 0.137 0.000 2.081 2107 R HA -0.191 4.153 4.340 0.005 0.000 0.235 2107 R C 2.107 178.450 176.300 0.072 0.000 1.131 2107 R CA 1.660 57.809 56.100 0.081 0.000 0.960 2107 R CB -0.810 29.513 30.300 0.038 0.000 0.856 2107 R HN 0.376 nan 8.270 nan 0.000 0.436 2108 Q N -0.505 119.330 119.800 0.058 0.000 2.291 2108 Q HA -0.033 4.310 4.340 0.005 0.000 0.205 2108 Q C 0.324 176.368 176.000 0.073 0.000 0.970 2108 Q CA 1.368 57.200 55.803 0.049 0.000 0.876 2108 Q CB 0.188 28.942 28.738 0.026 0.000 0.935 2108 Q HN 0.368 nan 8.270 nan 0.000 0.455 2109 N N -0.542 118.227 118.700 0.114 0.000 2.200 2109 N HA 0.100 4.843 4.740 0.005 0.000 0.224 2109 N C 0.769 176.380 175.510 0.168 0.000 1.179 2109 N CA -0.019 53.113 53.050 0.136 0.000 0.877 2109 N CB 0.555 39.135 38.487 0.155 0.000 1.072 2109 N HN 0.265 nan 8.380 nan 0.000 0.519 2110 L N 1.250 122.561 121.223 0.147 0.000 2.127 2110 L HA -0.204 4.139 4.340 0.005 0.000 0.211 2110 L C 1.979 178.930 176.870 0.135 0.000 1.089 2110 L CA 1.377 56.300 54.840 0.137 0.000 0.757 2110 L CB -0.386 41.714 42.059 0.068 0.000 0.899 2110 L HN 0.380 nan 8.230 nan 0.000 0.434 2111 N N -1.382 117.381 118.700 0.105 0.000 2.443 2111 N HA -0.169 4.574 4.740 0.005 0.000 0.184 2111 N C 1.207 176.781 175.510 0.106 0.000 1.037 2111 N CA 1.373 54.476 53.050 0.087 0.000 0.896 2111 N CB -0.179 38.347 38.487 0.064 0.000 0.959 2111 N HN 0.329 nan 8.380 nan 0.000 0.442 2112 T N -4.724 109.914 114.554 0.139 0.000 3.040 2112 T HA 0.051 4.404 4.350 0.005 0.000 0.266 2112 T C 0.096 174.917 174.700 0.202 0.000 1.005 2112 T CA -0.758 61.427 62.100 0.143 0.000 0.906 2112 T CB -0.634 68.305 68.868 0.118 0.000 1.082 2112 T HN 0.257 nan 8.240 nan 0.000 0.531 2113 Y N 3.019 123.379 120.300 0.100 0.000 2.811 2113 Y HA 0.344 4.897 4.550 0.005 0.000 0.334 2113 Y C -0.341 175.650 175.900 0.152 0.000 1.247 2113 Y CA 0.237 58.410 58.100 0.120 0.000 1.526 2113 Y CB 0.308 38.766 38.460 -0.003 0.000 1.284 2113 Y HN 0.153 nan 8.280 nan 0.000 0.586 2114 S N 6.676 122.323 115.700 -0.088 0.000 2.605 2114 S HA 0.259 4.732 4.470 0.005 0.000 0.308 2114 S C 0.485 174.928 174.600 -0.261 0.000 1.113 2114 S CA -1.048 57.082 58.200 -0.117 0.000 1.049 2114 S CB 1.658 64.718 63.200 -0.234 0.000 1.001 2114 S HN 0.752 nan 8.310 nan 0.000 0.480 2115 K N 2.153 122.514 120.400 -0.065 0.000 2.280 2115 K HA -0.133 4.190 4.320 0.005 0.000 0.202 2115 K C 1.990 178.484 176.600 -0.176 0.000 1.047 2115 K CA 0.911 57.187 56.287 -0.019 0.000 0.942 2115 K CB -0.050 32.487 32.500 0.062 0.000 0.739 2115 K HN 0.606 nan 8.250 nan 0.000 0.457 2116 K N -0.064 120.147 120.400 -0.315 0.000 2.442 2116 K HA -0.149 4.174 4.320 0.005 0.000 0.198 2116 K C 0.679 177.026 176.600 -0.421 0.000 1.044 2116 K CA 1.240 57.311 56.287 -0.361 0.000 0.948 2116 K CB -0.050 32.186 32.500 -0.440 0.000 0.762 2116 K HN 0.124 nan 8.250 nan 0.000 0.472 2117 Y N 1.244 121.291 120.300 -0.421 0.000 2.466 2117 Y HA 0.291 4.844 4.550 0.005 0.000 0.272 2117 Y C 0.742 176.309 175.900 -0.555 0.000 1.169 2117 Y CA -0.461 57.230 58.100 -0.681 0.000 1.285 2117 Y CB -0.194 37.426 38.460 -1.399 0.000 1.078 2117 Y HN -0.046 nan 8.280 nan 0.000 0.523 2118 M N 0.451 119.939 119.600 -0.186 0.000 2.238 2118 M HA 0.092 4.575 4.480 0.005 0.000 0.347 2118 M C 0.516 176.837 176.300 0.035 0.000 1.173 2118 M CA 0.352 55.647 55.300 -0.008 0.000 1.147 2118 M CB 0.404 33.033 32.600 0.049 0.000 1.547 2118 M HN 0.154 nan 8.290 nan 0.000 0.455 2119 L N 1.480 122.739 121.223 0.061 0.000 3.717 2119 L HA -0.268 4.075 4.340 0.005 0.000 0.414 2119 L C -0.593 176.322 176.870 0.074 0.000 1.228 2119 L CA -0.039 54.829 54.840 0.047 0.000 0.918 2119 L CB -2.159 39.909 42.059 0.015 0.000 1.865 2119 L HN 0.636 nan 8.230 nan 0.000 0.922 2120 Y N 2.984 123.262 120.300 -0.038 0.000 2.526 2120 Y HA 0.309 4.862 4.550 0.005 0.000 0.330 2120 Y C -1.396 174.491 175.900 -0.022 0.000 1.156 2120 Y CA -1.958 56.120 58.100 -0.038 0.000 1.419 2120 Y CB 0.673 39.095 38.460 -0.063 0.000 1.250 2120 Y HN -0.026 nan 8.280 nan 0.000 0.540 2121 P HA 0.047 nan 4.420 nan 0.000 0.271 2121 P C -0.575 176.604 177.300 -0.202 0.000 1.216 2121 P CA -0.165 62.815 63.100 -0.199 0.000 0.771 2121 P CB 0.670 32.328 31.700 -0.071 0.000 0.864 2125 L N 1.360 122.065 121.223 -0.863 0.000 2.599 2125 L HA 0.233 4.576 4.340 0.005 0.000 0.230 2125 L C -0.214 176.552 176.870 -0.174 0.000 1.141 2125 L CA 0.259 54.693 54.840 -0.678 0.000 0.877 2125 L CB -0.103 41.433 42.059 -0.871 0.000 1.009 2125 L HN 0.321 nan 8.230 nan 0.000 0.447 2126 c N 1.181 119.725 118.600 -0.094 0.000 2.294 2126 c HA 0.418 4.991 4.570 0.005 0.000 0.319 2126 c C 0.102 174.191 174.090 -0.001 0.000 1.164 2126 c CA -0.983 55.341 56.329 -0.009 0.000 1.497 2126 c CB -0.139 42.363 42.510 -0.012 0.000 2.061 2126 c HN 0.290 nan 8.230 nan 0.000 0.438 2127 K N 1.920 122.329 120.400 0.015 0.000 2.378 2127 K HA 0.840 5.163 4.320 0.005 0.000 0.252 2127 K C -0.129 176.501 176.600 0.049 0.000 0.931 2127 K CA -0.259 56.047 56.287 0.033 0.000 0.794 2127 K CB 1.946 34.463 32.500 0.028 0.000 1.181 2127 K HN 0.982 nan 8.250 nan 0.000 0.425 2128 G N 1.573 110.409 108.800 0.060 0.000 2.697 2128 G HA2 -0.113 3.850 3.960 0.005 0.000 0.686 2128 G HA3 -0.113 3.850 3.960 0.005 0.000 0.686 2128 G C -1.412 173.551 174.900 0.104 0.000 1.179 2128 G CA -1.035 44.106 45.100 0.068 0.000 0.765 2128 G HN 0.512 nan 8.290 nan 0.000 0.649 2129 E N -0.503 119.756 120.200 0.097 0.000 2.204 2129 E HA 0.703 5.056 4.350 0.005 0.000 0.276 2129 E C -0.047 176.630 176.600 0.129 0.000 0.974 2129 E CA -0.659 55.823 56.400 0.136 0.000 0.815 2129 E CB 2.150 31.914 29.700 0.106 0.000 1.119 2129 E HN 0.541 nan 8.360 nan 0.000 0.393 2130 L N 2.928 124.267 121.223 0.194 0.000 2.349 2130 L HA 0.415 4.758 4.340 0.005 0.000 0.278 2130 L C -0.505 176.523 176.870 0.263 0.000 0.996 2130 L CA -0.563 54.360 54.840 0.139 0.000 0.825 2130 L CB 0.938 42.984 42.059 -0.021 0.000 1.243 2130 L HN 0.429 nan 8.230 nan 0.000 0.412 2133 c N 0.000 118.689 118.600 0.148 0.000 2.653 2133 c HA 0.000 4.573 4.570 0.005 0.000 0.325 2133 c CA 0.000 56.375 56.329 0.077 0.000 1.963 2133 c CB 0.000 42.455 42.510 -0.091 0.000 2.134 2133 c HN 0.000 nan 8.230 nan 0.000 0.568