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 3o37_1_C DATA FIRST_RESID 824 DATA SEQUENCE PNEDWCAVCQ NGGELLCCEK CPKVFHLSCH VPTLTNFPSG EWICTFCRDL DATA SEQUENCE SKPEVEYDCX XXXXXXEKKK TEGLVKLTPI DKRKCERLLL FLYCHEMSLA DATA SEQUENCE FQDPVPLTVP DYYKIIKNPM DLSTIKKRLQ EDYSMYSKPE DFVADFRLIF DATA SEQUENCE QNCAEFNEPD SEVANAGIKL ENYFEELLKN LYP 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 824 P HA 0.000 nan 4.420 nan 0.000 0.216 824 P C 0.000 177.302 177.300 0.003 0.000 1.155 824 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 824 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 825 N N 0.974 119.670 118.700 -0.007 0.000 2.482 825 N HA 0.223 4.964 4.740 0.001 0.000 0.279 825 N C -0.098 175.389 175.510 -0.039 0.000 1.182 825 N CA -0.677 52.370 53.050 -0.006 0.000 0.969 825 N CB 1.958 40.445 38.487 0.001 0.000 1.201 825 N HN 0.412 nan 8.380 nan 0.000 0.523 826 E N 0.247 120.426 120.200 -0.035 0.000 2.410 826 E HA -0.036 4.314 4.350 0.001 0.000 0.255 826 E C -0.352 176.162 176.600 -0.143 0.000 1.194 826 E CA 0.175 56.548 56.400 -0.045 0.000 0.955 826 E CB 0.515 30.219 29.700 0.006 0.000 0.988 826 E HN 0.503 nan 8.360 nan 0.000 0.461 827 D N -0.551 119.698 120.400 -0.252 0.000 2.354 827 D HA 0.048 4.689 4.640 0.001 0.000 0.209 827 D C -0.633 175.216 176.300 -0.751 0.000 1.015 827 D CA 0.439 54.063 54.000 -0.627 0.000 0.867 827 D CB 0.339 40.472 40.800 -1.111 0.000 0.933 827 D HN 0.276 nan 8.370 nan 0.000 0.520 828 W N 0.295 121.560 121.300 -0.058 0.000 2.844 828 W HA 0.347 5.008 4.660 0.001 0.000 0.340 828 W C -0.160 176.292 176.519 -0.111 0.000 1.093 828 W CA -1.820 55.489 57.345 -0.061 0.000 1.212 828 W CB 0.730 30.176 29.460 -0.023 0.000 1.422 828 W HN -0.322 nan 8.180 nan 0.000 0.515 829 C N 2.987 122.344 119.300 0.095 0.000 2.523 829 C HA 0.199 4.660 4.460 0.001 0.000 0.406 829 C C 1.753 176.738 174.990 -0.007 0.000 1.449 829 C CA 0.939 59.927 59.018 -0.051 0.000 1.588 829 C CB -0.673 27.099 27.740 0.053 0.000 2.514 829 C HN 0.772 nan 8.230 nan 0.000 0.606 830 A N 4.758 127.454 122.820 -0.208 0.000 2.131 830 A HA -0.003 4.318 4.320 0.001 0.000 0.220 830 A C 1.771 179.427 177.584 0.120 0.000 1.158 830 A CA 2.154 54.142 52.037 -0.081 0.000 0.665 830 A CB -0.247 18.620 19.000 -0.221 0.000 0.795 830 A HN 0.897 nan 8.150 nan 0.000 0.460 831 V N -1.088 118.931 119.914 0.175 0.000 2.502 831 V HA -0.148 3.973 4.120 0.001 0.000 0.234 831 V C 2.599 178.827 176.094 0.223 0.000 1.072 831 V CA 1.446 63.906 62.300 0.268 0.000 1.094 831 V CB -0.547 31.450 31.823 0.291 0.000 0.761 831 V HN 0.806 nan 8.190 nan 0.000 0.489 832 C N -0.119 119.310 119.300 0.214 0.000 2.562 832 C HA 0.142 4.602 4.460 0.001 0.000 0.266 832 C C 1.329 176.406 174.990 0.146 0.000 1.382 832 C CA -0.397 58.726 59.018 0.176 0.000 1.742 832 C CB -0.879 26.959 27.740 0.164 0.000 1.812 832 C HN 0.706 nan 8.230 nan 0.000 0.559 833 Q N 0.857 120.751 119.800 0.157 0.000 2.481 833 Q HA -0.186 4.155 4.340 0.001 0.000 0.258 833 Q C -0.331 175.766 176.000 0.163 0.000 0.961 833 Q CA 1.399 57.274 55.803 0.119 0.000 1.121 833 Q CB -2.152 26.580 28.738 -0.011 0.000 1.503 833 Q HN 0.886 nan 8.270 nan 0.000 0.544 834 N N -0.832 118.050 118.700 0.303 0.000 2.741 834 N HA 0.685 5.425 4.740 0.001 0.000 0.310 834 N C 0.314 176.119 175.510 0.492 0.000 1.295 834 N CA 0.468 53.750 53.050 0.386 0.000 0.893 834 N CB 1.354 39.993 38.487 0.254 0.000 1.247 834 N HN 0.128 nan 8.380 nan 0.000 0.596 835 G N -1.850 107.191 108.800 0.401 0.000 2.736 835 G HA2 0.636 4.597 3.960 0.001 0.000 0.229 835 G HA3 0.636 4.597 3.960 0.001 0.000 0.229 835 G C -0.119 174.963 174.900 0.303 0.000 1.380 835 G CA 0.021 45.262 45.100 0.236 0.000 1.040 835 G HN 0.890 nan 8.290 nan 0.000 0.568 836 G N -1.598 107.302 108.800 0.167 0.000 2.422 836 G HA2 -0.031 3.929 3.960 0.001 0.000 0.607 836 G HA3 -0.031 3.929 3.960 0.001 0.000 0.607 836 G C -0.504 174.466 174.900 0.117 0.000 1.270 836 G CA -0.214 44.998 45.100 0.186 0.000 0.992 836 G HN 0.680 nan 8.290 nan 0.000 0.499 837 E N 0.047 120.334 120.200 0.145 0.000 2.265 837 E HA 0.405 4.755 4.350 0.001 0.000 0.272 837 E C 0.099 176.786 176.600 0.143 0.000 1.067 837 E CA 0.059 56.530 56.400 0.119 0.000 0.900 837 E CB 0.185 29.982 29.700 0.161 0.000 1.017 837 E HN 0.401 nan 8.360 nan 0.000 0.431 838 L N 4.193 125.431 121.223 0.025 0.000 2.342 838 L HA 0.410 4.751 4.340 0.001 0.000 0.271 838 L C -0.565 176.349 176.870 0.073 0.000 1.008 838 L CA -1.229 53.580 54.840 -0.051 0.000 0.818 838 L CB 1.284 43.226 42.059 -0.196 0.000 1.296 838 L HN 0.405 nan 8.230 nan 0.000 0.427 839 L N 2.043 123.297 121.223 0.052 0.000 2.264 839 L HA 0.417 4.758 4.340 0.001 0.000 0.289 839 L C -0.572 176.314 176.870 0.026 0.000 1.044 839 L CA -0.042 54.810 54.840 0.021 0.000 0.807 839 L CB 0.866 42.720 42.059 -0.343 0.000 1.192 839 L HN 0.601 nan 8.230 nan 0.000 0.425 840 C N 4.729 124.082 119.300 0.088 0.000 2.435 840 C HA 0.376 4.836 4.460 0.001 0.000 0.375 840 C C 1.022 176.242 174.990 0.384 0.000 1.281 840 C CA -0.987 58.139 59.018 0.179 0.000 1.963 840 C CB -0.025 27.776 27.740 0.102 0.000 2.490 840 C HN 1.003 nan 8.230 nan 0.000 0.557 841 C N 2.725 122.322 119.300 0.495 0.000 2.639 841 C HA 0.173 4.633 4.460 0.001 0.000 0.360 841 C C 1.388 176.554 174.990 0.294 0.000 1.351 841 C CA 0.191 59.531 59.018 0.537 0.000 2.408 841 C CB -0.186 27.818 27.740 0.440 0.000 2.517 841 C HN 0.987 nan 8.230 nan 0.000 0.696 842 E N -0.071 120.249 120.200 0.200 0.000 2.539 842 E HA 0.091 4.441 4.350 0.001 0.000 0.215 842 E C 1.215 177.862 176.600 0.080 0.000 0.965 842 E CA 0.022 56.499 56.400 0.129 0.000 1.019 842 E CB 0.414 30.187 29.700 0.122 0.000 1.059 842 E HN 0.480 nan 8.360 nan 0.000 0.496 843 K N -0.027 120.416 120.400 0.071 0.000 2.367 843 K HA 0.163 4.484 4.320 0.001 0.000 0.195 843 K C 0.663 177.306 176.600 0.071 0.000 1.060 843 K CA 0.299 56.617 56.287 0.052 0.000 1.022 843 K CB 0.957 33.471 32.500 0.024 0.000 0.894 843 K HN 0.190 nan 8.250 nan 0.000 0.540 844 C N -0.954 118.409 119.300 0.105 0.000 3.285 844 C HA 0.577 5.037 4.460 0.001 0.000 0.320 844 C C -2.003 173.056 174.990 0.115 0.000 1.411 844 C CA -1.679 57.404 59.018 0.108 0.000 1.429 844 C CB 1.744 29.565 27.740 0.135 0.000 1.812 844 C HN 0.008 nan 8.230 nan 0.000 0.454 845 P HA 0.089 nan 4.420 nan 0.000 0.249 845 P C 0.011 177.346 177.300 0.057 0.000 1.229 845 P CA 0.617 63.755 63.100 0.064 0.000 0.788 845 P CB 0.049 31.773 31.700 0.039 0.000 1.072 846 K N 0.053 120.509 120.400 0.093 0.000 2.258 846 K HA 0.383 4.703 4.320 0.001 0.000 0.264 846 K C -0.164 176.416 176.600 -0.034 0.000 1.007 846 K CA -0.349 55.936 56.287 -0.003 0.000 0.941 846 K CB 1.217 33.754 32.500 0.062 0.000 0.966 846 K HN -0.158 nan 8.250 nan 0.000 0.480 847 V N 3.231 122.947 119.914 -0.330 0.000 2.962 847 V HA 0.662 4.783 4.120 0.001 0.000 0.313 847 V C -1.795 173.965 176.094 -0.558 0.000 1.099 847 V CA -0.662 61.504 62.300 -0.223 0.000 0.971 847 V CB 1.181 32.915 31.823 -0.147 0.000 1.028 847 V HN 0.648 nan 8.190 nan 0.000 0.430 848 F N 2.507 122.424 119.950 -0.055 0.000 2.626 848 F HA 0.596 5.123 4.527 0.001 0.000 0.311 848 F C -0.207 175.463 175.800 -0.216 0.000 1.088 848 F CA -0.740 57.209 58.000 -0.085 0.000 0.949 848 F CB 1.686 40.694 39.000 0.014 0.000 1.322 848 F HN 0.538 nan 8.300 nan 0.000 0.461 849 H N 1.463 120.613 119.070 0.133 0.000 2.505 849 H HA 0.259 4.816 4.556 0.001 0.000 0.355 849 H C 0.715 175.978 175.328 -0.108 0.000 1.179 849 H CA -0.651 55.396 56.048 -0.002 0.000 1.343 849 H CB 0.882 30.650 29.762 0.010 0.000 1.501 849 H HN 0.409 nan 8.280 nan 0.000 0.569 850 L N 0.838 121.973 121.223 -0.146 0.000 2.079 850 L HA -0.176 4.165 4.340 0.001 0.000 0.210 850 L C 2.084 178.857 176.870 -0.162 0.000 1.081 850 L CA 1.926 56.583 54.840 -0.305 0.000 0.752 850 L CB -1.472 40.327 42.059 -0.434 0.000 0.896 850 L HN 0.683 nan 8.230 nan 0.000 0.433 851 S N -3.074 112.575 115.700 -0.086 0.000 2.558 851 S HA -0.044 4.427 4.470 0.001 0.000 0.217 851 S C 1.934 176.485 174.600 -0.081 0.000 0.975 851 S CA 0.145 58.295 58.200 -0.084 0.000 0.912 851 S CB -0.548 62.606 63.200 -0.077 0.000 0.776 851 S HN 0.359 nan 8.310 nan 0.000 0.526 852 C N 0.901 120.201 119.300 0.000 0.000 2.590 852 C HA 0.325 4.785 4.460 0.001 0.000 0.272 852 C C 1.304 176.268 174.990 -0.044 0.000 1.338 852 C CA -0.294 58.723 59.018 -0.002 0.000 1.746 852 C CB -1.402 26.460 27.740 0.204 0.000 2.020 852 C HN 0.767 nan 8.230 nan 0.000 0.531 853 H N 0.064 119.049 119.070 -0.142 0.000 2.679 853 H HA 0.403 4.959 4.556 0.001 0.000 0.369 853 H C -0.656 174.462 175.328 -0.351 0.000 1.178 853 H CA 0.678 56.510 56.048 -0.360 0.000 1.419 853 H CB 0.619 30.081 29.762 -0.499 0.000 1.458 853 H HN 0.002 nan 8.280 nan 0.000 0.605 854 V N 7.118 126.406 119.914 -1.044 0.000 2.407 854 V HA 0.301 4.421 4.120 0.001 0.000 0.291 854 V C -2.158 173.485 176.094 -0.752 0.000 1.018 854 V CA -1.615 60.302 62.300 -0.639 0.000 0.842 854 V CB 1.384 32.972 31.823 -0.392 0.000 0.996 854 V HN 0.835 nan 8.190 nan 0.000 0.426 855 P HA 0.184 nan 4.420 nan 0.000 0.276 855 P C -0.024 177.201 177.300 -0.125 0.000 1.252 855 P CA -0.132 62.871 63.100 -0.161 0.000 0.802 855 P CB 0.711 32.395 31.700 -0.027 0.000 1.035 856 T N 1.541 116.033 114.554 -0.103 0.000 2.916 856 T HA 0.216 4.567 4.350 0.001 0.000 0.303 856 T C 0.299 174.941 174.700 -0.097 0.000 1.025 856 T CA 0.150 62.189 62.100 -0.101 0.000 1.142 856 T CB -0.330 68.484 68.868 -0.090 0.000 0.947 856 T HN 0.167 nan 8.240 nan 0.000 0.544 857 L N 3.491 124.621 121.223 -0.155 0.000 2.282 857 L HA 0.325 4.665 4.340 0.001 0.000 0.288 857 L C 1.876 178.643 176.870 -0.173 0.000 1.033 857 L CA -0.740 53.992 54.840 -0.180 0.000 0.807 857 L CB 1.294 43.153 42.059 -0.332 0.000 1.209 857 L HN 0.810 nan 8.230 nan 0.000 0.423 858 T N -1.590 112.899 114.554 -0.108 0.000 3.085 858 T HA 0.122 4.473 4.350 0.001 0.000 0.263 858 T C 0.705 175.341 174.700 -0.107 0.000 1.127 858 T CA 0.311 62.357 62.100 -0.089 0.000 1.103 858 T CB -0.096 68.748 68.868 -0.041 0.000 0.921 858 T HN 0.573 nan 8.240 nan 0.000 0.510 859 N N -0.480 118.135 118.700 -0.141 0.000 2.934 859 N HA 0.391 5.132 4.740 0.001 0.000 0.253 859 N C -1.832 173.552 175.510 -0.211 0.000 1.466 859 N CA -0.722 52.255 53.050 -0.122 0.000 0.858 859 N CB 1.025 39.503 38.487 -0.015 0.000 1.459 859 N HN 0.047 nan 8.380 nan 0.000 0.532 860 F N 2.035 121.926 119.950 -0.098 0.000 2.412 860 F HA 0.293 4.820 4.527 0.001 0.000 0.348 860 F C -1.251 174.490 175.800 -0.097 0.000 1.102 860 F CA -1.022 56.892 58.000 -0.143 0.000 1.196 860 F CB 0.365 39.296 39.000 -0.115 0.000 1.144 860 F HN 0.118 nan 8.300 nan 0.000 0.541 861 P HA 0.060 nan 4.420 nan 0.000 0.271 861 P C -0.125 177.252 177.300 0.127 0.000 1.220 861 P CA 0.047 63.217 63.100 0.116 0.000 0.768 861 P CB 1.228 33.041 31.700 0.187 0.000 0.848 862 S N 1.315 117.079 115.700 0.106 0.000 2.522 862 S HA 0.117 4.588 4.470 0.001 0.000 0.227 862 S C 1.166 175.812 174.600 0.078 0.000 0.986 862 S CA 0.718 58.965 58.200 0.077 0.000 0.929 862 S CB -0.023 63.213 63.200 0.060 0.000 0.769 862 S HN 0.760 nan 8.310 nan 0.000 0.529 863 G N 1.102 109.965 108.800 0.105 0.000 3.075 863 G HA2 0.532 4.493 3.960 0.001 0.000 0.253 863 G HA3 0.532 4.493 3.960 0.001 0.000 0.253 863 G C -0.882 174.101 174.900 0.138 0.000 1.353 863 G CA -0.886 44.273 45.100 0.097 0.000 1.051 863 G HN 0.416 nan 8.290 nan 0.000 0.553 864 E N -1.557 118.713 120.200 0.117 0.000 2.415 864 E HA 0.229 4.579 4.350 0.001 0.000 0.262 864 E C -1.286 175.448 176.600 0.223 0.000 1.038 864 E CA -0.452 56.033 56.400 0.142 0.000 0.921 864 E CB 1.166 30.914 29.700 0.081 0.000 0.950 864 E HN 0.424 nan 8.360 nan 0.000 0.438 865 W N 3.725 125.057 121.300 0.053 0.000 2.883 865 W HA 0.444 5.105 4.660 0.001 0.000 0.335 865 W C -1.803 174.762 176.519 0.077 0.000 1.083 865 W CA -0.923 56.466 57.345 0.073 0.000 1.233 865 W CB 1.302 30.803 29.460 0.069 0.000 1.412 865 W HN 0.432 nan 8.180 nan 0.000 0.490 866 I N 6.658 126.757 120.570 -0.785 0.000 2.465 866 I HA 0.210 4.381 4.170 0.001 0.000 0.291 866 I C 0.776 176.069 176.117 -1.374 0.000 1.014 866 I CA -1.149 59.713 61.300 -0.730 0.000 1.093 866 I CB 0.418 38.208 38.000 -0.351 0.000 1.267 866 I HN 0.673 nan 8.210 nan 0.000 0.431 867 C N 3.668 122.315 119.300 -1.089 0.000 2.705 867 C HA 0.249 4.710 4.460 0.001 0.000 0.365 867 C C 1.977 176.846 174.990 -0.203 0.000 1.353 867 C CA -0.055 58.498 59.018 -0.776 0.000 2.339 867 C CB 0.304 28.036 27.740 -0.012 0.000 2.576 867 C HN 0.918 nan 8.230 nan 0.000 0.716 868 T N 1.099 115.650 114.554 -0.005 0.000 2.849 868 T HA -0.074 4.276 4.350 0.001 0.000 0.270 868 T C 1.154 175.744 174.700 -0.183 0.000 1.066 868 T CA 2.044 64.058 62.100 -0.143 0.000 1.130 868 T CB -0.408 68.189 68.868 -0.451 0.000 0.864 868 T HN 0.700 nan 8.240 nan 0.000 0.481 869 F N 0.710 120.614 119.950 -0.078 0.000 2.186 869 F HA -0.021 4.506 4.527 0.001 0.000 0.299 869 F C 2.581 178.365 175.800 -0.025 0.000 1.090 869 F CA 0.136 58.077 58.000 -0.099 0.000 1.307 869 F CB -0.807 38.147 39.000 -0.076 0.000 1.019 869 F HN 0.241 nan 8.300 nan 0.000 0.489 870 C N -1.334 118.059 119.300 0.155 0.000 2.590 870 C HA 0.153 4.613 4.460 0.001 0.000 0.272 870 C C 1.413 176.402 174.990 -0.002 0.000 1.338 870 C CA -0.601 58.460 59.018 0.072 0.000 1.746 870 C CB -0.923 26.846 27.740 0.049 0.000 2.020 870 C HN 0.115 nan 8.230 nan 0.000 0.531 871 R N 2.437 122.908 120.500 -0.048 0.000 2.449 871 R HA 0.082 4.423 4.340 0.001 0.000 0.296 871 R C -0.468 175.799 176.300 -0.056 0.000 1.047 871 R CA 0.194 56.239 56.100 -0.091 0.000 1.018 871 R CB 0.089 30.301 30.300 -0.146 0.000 0.962 871 R HN 0.365 nan 8.270 nan 0.000 0.428 872 D N 3.210 123.573 120.400 -0.061 0.000 2.493 872 D HA -0.086 4.554 4.640 0.001 0.000 0.240 872 D C 1.065 177.338 176.300 -0.045 0.000 1.142 872 D CA 0.264 54.239 54.000 -0.042 0.000 0.872 872 D CB 0.778 41.552 40.800 -0.045 0.000 1.173 872 D HN 0.488 nan 8.370 nan 0.000 0.467 873 L N 2.392 123.598 121.223 -0.028 0.000 2.156 873 L HA -0.091 4.249 4.340 0.001 0.000 0.208 873 L C 2.267 179.121 176.870 -0.028 0.000 1.095 873 L CA 0.553 55.377 54.840 -0.027 0.000 0.770 873 L CB -0.261 41.783 42.059 -0.024 0.000 0.914 873 L HN 0.388 nan 8.230 nan 0.000 0.439 874 S N -0.575 115.109 115.700 -0.027 0.000 2.348 874 S HA -0.017 4.453 4.470 0.001 0.000 0.219 874 S C 0.793 175.376 174.600 -0.028 0.000 1.033 874 S CA 1.056 59.243 58.200 -0.023 0.000 0.974 874 S CB 0.034 63.222 63.200 -0.020 0.000 0.868 874 S HN 0.268 nan 8.310 nan 0.000 0.459 875 K N 2.015 122.393 120.400 -0.037 0.000 2.687 875 K HA 0.275 4.596 4.320 0.001 0.000 0.197 875 K C -3.026 173.534 176.600 -0.066 0.000 1.049 875 K CA -1.802 54.458 56.287 -0.045 0.000 1.030 875 K CB 1.605 34.084 32.500 -0.035 0.000 1.261 875 K HN 0.181 nan 8.250 nan 0.000 0.565 876 P HA -0.064 nan 4.420 nan 0.000 0.262 876 P C -0.220 176.997 177.300 -0.138 0.000 1.182 876 P CA 0.359 63.376 63.100 -0.139 0.000 0.761 876 P CB 0.916 32.500 31.700 -0.194 0.000 0.795 877 E N 1.331 121.447 120.200 -0.140 0.000 2.274 877 E HA -0.033 4.317 4.350 0.001 0.000 0.194 877 E C 0.874 177.394 176.600 -0.132 0.000 0.996 877 E CA 0.740 57.071 56.400 -0.114 0.000 0.840 877 E CB -0.164 29.478 29.700 -0.096 0.000 0.772 877 E HN 0.474 nan 8.360 nan 0.000 0.491 878 V N -2.338 117.449 119.914 -0.211 0.000 3.040 878 V HA 0.475 4.595 4.120 0.001 0.000 0.312 878 V C -0.786 175.110 176.094 -0.332 0.000 1.115 878 V CA -1.180 60.990 62.300 -0.216 0.000 0.998 878 V CB 2.320 34.019 31.823 -0.205 0.000 1.042 878 V HN -0.041 nan 8.190 nan 0.000 0.433 879 E N 1.462 121.532 120.200 -0.216 0.000 2.183 879 E HA 0.480 4.831 4.350 0.001 0.000 0.271 879 E C -1.753 174.789 176.600 -0.098 0.000 0.919 879 E CA -0.746 55.527 56.400 -0.211 0.000 0.781 879 E CB 1.566 31.220 29.700 -0.077 0.000 1.140 879 E HN 0.746 nan 8.360 nan 0.000 0.402 880 Y N 2.678 123.012 120.300 0.056 0.000 2.299 880 Y HA 0.064 4.615 4.550 0.001 0.000 0.326 880 Y C 1.322 177.260 175.900 0.064 0.000 1.164 880 Y CA -0.883 57.278 58.100 0.101 0.000 1.234 880 Y CB 0.816 39.349 38.460 0.122 0.000 1.219 880 Y HN 0.592 nan 8.280 nan 0.000 0.497 881 D N 1.120 121.655 120.400 0.226 0.000 2.133 881 D HA -0.197 4.444 4.640 0.001 0.000 0.192 881 D C 1.085 177.445 176.300 0.100 0.000 1.001 881 D CA 1.511 55.583 54.000 0.119 0.000 0.844 881 D CB -0.582 40.264 40.800 0.077 0.000 0.944 881 D HN 0.593 nan 8.370 nan 0.000 0.447 891 K N 2.396 122.800 120.400 0.006 0.000 2.143 891 K HA 0.159 4.480 4.320 0.001 0.000 0.239 891 K C 0.087 176.691 176.600 0.007 0.000 1.048 891 K CA -0.202 56.090 56.287 0.007 0.000 0.867 891 K CB 0.405 32.910 32.500 0.008 0.000 1.088 891 K HN -0.020 nan 8.250 nan 0.000 0.510 892 K N 1.447 121.852 120.400 0.008 0.000 2.412 892 K HA 0.011 4.332 4.320 0.001 0.000 0.281 892 K C -0.349 176.256 176.600 0.008 0.000 1.027 892 K CA -0.123 56.169 56.287 0.008 0.000 0.989 892 K CB 0.544 33.050 32.500 0.010 0.000 0.935 892 K HN 0.368 nan 8.250 nan 0.000 0.475 893 K N 3.441 123.846 120.400 0.008 0.000 2.307 893 K HA 0.027 4.347 4.320 0.001 0.000 0.285 893 K C -0.378 176.227 176.600 0.008 0.000 1.073 893 K CA 0.202 56.493 56.287 0.007 0.000 0.996 893 K CB -0.168 32.336 32.500 0.007 0.000 0.994 893 K HN 0.515 nan 8.250 nan 0.000 0.452 894 T N 3.743 118.302 114.554 0.007 0.000 2.778 894 T HA -0.038 4.313 4.350 0.001 0.000 0.282 894 T C 0.520 175.226 174.700 0.009 0.000 0.983 894 T CA 0.364 62.469 62.100 0.009 0.000 1.193 894 T CB 0.127 68.998 68.868 0.004 0.000 0.938 894 T HN 0.334 nan 8.240 nan 0.000 0.523 895 E N 1.593 121.801 120.200 0.013 0.000 2.319 895 E HA 0.451 4.801 4.350 0.001 0.000 0.268 895 E C 1.250 177.861 176.600 0.018 0.000 1.050 895 E CA -0.633 55.776 56.400 0.014 0.000 0.878 895 E CB 0.659 30.368 29.700 0.015 0.000 1.066 895 E HN 0.805 nan 8.360 nan 0.000 0.406 896 G N 1.469 110.279 108.800 0.017 0.000 2.361 896 G HA2 -0.258 3.702 3.960 0.001 0.000 0.294 896 G HA3 -0.258 3.702 3.960 0.001 0.000 0.294 896 G C -0.444 174.470 174.900 0.024 0.000 1.004 896 G CA 0.653 45.766 45.100 0.021 0.000 0.870 896 G HN 0.241 nan 8.290 nan 0.000 0.510 897 L N -0.134 121.096 121.223 0.012 0.000 2.439 897 L HA 0.712 5.052 4.340 0.001 0.000 0.270 897 L C -0.440 176.419 176.870 -0.018 0.000 0.972 897 L CA -1.030 53.808 54.840 -0.003 0.000 0.836 897 L CB 2.435 44.485 42.059 -0.015 0.000 1.255 897 L HN 0.034 nan 8.230 nan 0.000 0.404 898 V N 5.563 125.464 119.914 -0.022 0.000 2.334 898 V HA 0.575 4.695 4.120 0.001 0.000 0.281 898 V C -0.261 175.814 176.094 -0.033 0.000 1.016 898 V CA -0.582 61.709 62.300 -0.015 0.000 0.832 898 V CB 1.149 32.974 31.823 0.003 0.000 0.999 898 V HN 0.820 nan 8.190 nan 0.000 0.439 899 K N 4.333 124.718 120.400 -0.025 0.000 2.444 899 K HA 0.734 5.055 4.320 0.001 0.000 0.252 899 K C -0.809 175.816 176.600 0.041 0.000 0.993 899 K CA -1.115 55.163 56.287 -0.015 0.000 0.847 899 K CB 2.029 34.489 32.500 -0.066 0.000 1.340 899 K HN 0.305 nan 8.250 nan 0.000 0.446 900 L N 2.384 123.663 121.223 0.094 0.000 2.593 900 L HA -0.040 4.301 4.340 0.001 0.000 0.287 900 L C 0.829 177.761 176.870 0.104 0.000 1.243 900 L CA 0.249 55.172 54.840 0.139 0.000 0.890 900 L CB 0.040 42.232 42.059 0.222 0.000 1.134 900 L HN 0.855 nan 8.230 nan 0.000 0.502 901 T N 0.278 114.897 114.554 0.107 0.000 2.900 901 T HA 0.122 4.473 4.350 0.001 0.000 0.307 901 T C -1.728 173.023 174.700 0.085 0.000 1.065 901 T CA -1.519 60.629 62.100 0.081 0.000 1.105 901 T CB 1.057 69.972 68.868 0.079 0.000 0.979 901 T HN 0.389 nan 8.240 nan 0.000 0.544 902 P HA -0.051 nan 4.420 nan 0.000 0.216 902 P C 1.605 178.936 177.300 0.052 0.000 1.150 902 P CA 0.922 64.050 63.100 0.047 0.000 0.843 902 P CB -0.076 31.638 31.700 0.023 0.000 0.787 903 I N -0.353 120.249 120.570 0.053 0.000 2.208 903 I HA -0.247 3.923 4.170 0.001 0.000 0.245 903 I C 1.751 177.921 176.117 0.089 0.000 1.097 903 I CA 1.591 62.920 61.300 0.049 0.000 1.363 903 I CB -0.597 37.428 38.000 0.041 0.000 1.051 903 I HN -0.023 nan 8.210 nan 0.000 0.413 904 D N 0.505 121.000 120.400 0.159 0.000 2.224 904 D HA -0.173 4.468 4.640 0.001 0.000 0.205 904 D C 2.047 178.486 176.300 0.233 0.000 0.965 904 D CA 0.920 55.097 54.000 0.294 0.000 0.852 904 D CB -0.068 40.962 40.800 0.384 0.000 0.947 904 D HN 0.334 nan 8.370 nan 0.000 0.494 905 K N 1.079 121.564 120.400 0.142 0.000 2.097 905 K HA -0.059 4.262 4.320 0.001 0.000 0.205 905 K C 2.080 178.687 176.600 0.011 0.000 1.050 905 K CA 0.671 56.999 56.287 0.069 0.000 0.938 905 K CB 0.243 32.789 32.500 0.077 0.000 0.718 905 K HN -0.049 nan 8.250 nan 0.000 0.442 906 R N 0.399 120.918 120.500 0.031 0.000 2.115 906 R HA -0.050 4.291 4.340 0.001 0.000 0.230 906 R C 2.221 178.521 176.300 0.000 0.000 1.111 906 R CA 1.229 57.336 56.100 0.011 0.000 0.976 906 R CB -0.020 30.284 30.300 0.007 0.000 0.870 906 R HN 0.144 nan 8.270 nan 0.000 0.445 907 K N 0.014 120.429 120.400 0.025 0.000 2.097 907 K HA -0.145 4.175 4.320 0.001 0.000 0.205 907 K C 2.242 178.850 176.600 0.013 0.000 1.050 907 K CA 1.223 57.531 56.287 0.035 0.000 0.938 907 K CB -0.279 32.258 32.500 0.062 0.000 0.718 907 K HN 0.183 nan 8.250 nan 0.000 0.442 908 C N 1.753 120.960 119.300 -0.154 0.000 2.440 908 C HA -0.068 4.392 4.460 0.001 0.000 0.278 908 C C 2.215 177.146 174.990 -0.098 0.000 1.295 908 C CA 0.929 59.717 59.018 -0.384 0.000 1.738 908 C CB -0.608 26.510 27.740 -1.036 0.000 1.987 908 C HN 0.439 nan 8.230 nan 0.000 0.492 909 E N -0.031 120.121 120.200 -0.081 0.000 2.077 909 E HA -0.250 4.100 4.350 0.001 0.000 0.193 909 E C 2.371 178.915 176.600 -0.094 0.000 0.989 909 E CA 1.206 57.562 56.400 -0.074 0.000 0.800 909 E CB -0.271 29.377 29.700 -0.087 0.000 0.746 909 E HN 0.617 nan 8.360 nan 0.000 0.452 910 R N 0.871 121.336 120.500 -0.059 0.000 2.075 910 R HA -0.104 4.237 4.340 0.001 0.000 0.232 910 R C 2.320 178.739 176.300 0.199 0.000 1.126 910 R CA 0.859 56.935 56.100 -0.040 0.000 0.963 910 R CB -0.148 30.200 30.300 0.079 0.000 0.858 910 R HN 0.142 nan 8.270 nan 0.000 0.435 911 L N 0.595 121.949 121.223 0.218 0.000 2.012 911 L HA -0.222 4.119 4.340 0.001 0.000 0.210 911 L C 2.473 179.523 176.870 0.300 0.000 1.073 911 L CA 1.308 56.294 54.840 0.243 0.000 0.748 911 L CB -0.389 41.709 42.059 0.064 0.000 0.891 911 L HN 0.305 nan 8.230 nan 0.000 0.431 912 L N -0.973 120.440 121.223 0.316 0.000 2.017 912 L HA -0.266 4.074 4.340 0.001 0.000 0.208 912 L C 2.545 179.672 176.870 0.427 0.000 1.073 912 L CA 0.919 56.014 54.840 0.425 0.000 0.745 912 L CB -0.411 41.868 42.059 0.366 0.000 0.894 912 L HN 0.254 nan 8.230 nan 0.000 0.432 913 L N -0.964 120.369 121.223 0.184 0.000 2.083 913 L HA -0.213 4.128 4.340 0.001 0.000 0.209 913 L C 2.269 179.376 176.870 0.395 0.000 1.083 913 L CA 1.765 56.642 54.840 0.063 0.000 0.752 913 L CB -0.611 41.069 42.059 -0.632 0.000 0.899 913 L HN 0.008 nan 8.230 nan 0.000 0.433 914 F N -0.648 119.605 119.950 0.504 0.000 2.102 914 F HA -0.228 4.300 4.527 0.001 0.000 0.298 914 F C 2.309 178.489 175.800 0.634 0.000 1.105 914 F CA 1.546 59.939 58.000 0.655 0.000 1.239 914 F CB -0.691 38.570 39.000 0.435 0.000 0.991 914 F HN 0.004 nan 8.300 nan 0.000 0.474 915 L N -1.984 119.653 121.223 0.690 0.000 2.046 915 L HA -0.265 4.076 4.340 0.001 0.000 0.208 915 L C 2.346 179.487 176.870 0.452 0.000 1.077 915 L CA 1.443 56.612 54.840 0.548 0.000 0.747 915 L CB -1.023 41.256 42.059 0.367 0.000 0.896 915 L HN 0.131 nan 8.230 nan 0.000 0.432 916 Y N -0.561 119.976 120.300 0.395 0.000 2.207 916 Y HA -0.296 4.255 4.550 0.001 0.000 0.287 916 Y C 2.682 178.782 175.900 0.334 0.000 1.156 916 Y CA 1.396 59.686 58.100 0.317 0.000 1.182 916 Y CB -0.350 38.256 38.460 0.244 0.000 0.979 916 Y HN 0.251 nan 8.280 nan 0.000 0.521 917 C N -1.429 118.212 119.300 0.568 0.000 2.562 917 C HA -0.021 4.440 4.460 0.001 0.000 0.266 917 C C 0.911 176.099 174.990 0.330 0.000 1.382 917 C CA -0.150 59.133 59.018 0.443 0.000 1.742 917 C CB -2.070 25.969 27.740 0.499 0.000 1.812 917 C HN 0.323 nan 8.230 nan 0.000 0.559 918 H N 1.342 120.575 119.070 0.271 0.000 2.722 918 H HA 0.126 4.683 4.556 0.001 0.000 0.328 918 H C 1.535 176.920 175.328 0.094 0.000 1.067 918 H CA 0.457 56.563 56.048 0.096 0.000 1.447 918 H CB 0.698 30.481 29.762 0.035 0.000 1.469 918 H HN 0.509 nan 8.280 nan 0.000 0.544 919 E N 3.968 124.048 120.200 -0.200 0.000 2.130 919 E HA -0.227 4.123 4.350 0.001 0.000 0.196 919 E C 0.814 177.498 176.600 0.140 0.000 0.998 919 E CA 1.304 57.681 56.400 -0.039 0.000 0.806 919 E CB -0.046 29.572 29.700 -0.137 0.000 0.738 919 E HN 0.573 nan 8.360 nan 0.000 0.459 920 M N 1.561 121.382 119.600 0.367 0.000 2.633 920 M HA 0.071 4.551 4.480 0.001 0.000 0.226 920 M C 1.679 178.231 176.300 0.421 0.000 1.137 920 M CA 0.809 56.341 55.300 0.387 0.000 1.020 920 M CB -0.194 32.651 32.600 0.408 0.000 1.675 920 M HN 0.297 nan 8.290 nan 0.000 0.500 921 S N -0.541 115.391 115.700 0.387 0.000 2.524 921 S HA 0.003 4.474 4.470 0.001 0.000 0.216 921 S C 1.692 176.435 174.600 0.239 0.000 0.987 921 S CA -0.181 58.252 58.200 0.389 0.000 0.909 921 S CB -0.305 63.075 63.200 0.300 0.000 0.781 921 S HN 0.377 nan 8.310 nan 0.000 0.521 922 L N 2.842 124.147 121.223 0.136 0.000 1.997 922 L HA -0.066 4.274 4.340 0.001 0.000 0.216 922 L C 2.611 179.419 176.870 -0.104 0.000 1.074 922 L CA 2.165 57.029 54.840 0.039 0.000 0.763 922 L CB -1.319 40.754 42.059 0.024 0.000 0.890 922 L HN 0.408 nan 8.230 nan 0.000 0.434 923 A N -1.860 120.776 122.820 -0.307 0.000 2.131 923 A HA -0.150 4.170 4.320 0.001 0.000 0.220 923 A C 1.582 178.672 177.584 -0.822 0.000 1.158 923 A CA 1.799 53.452 52.037 -0.640 0.000 0.665 923 A CB -0.892 17.553 19.000 -0.925 0.000 0.795 923 A HN 0.565 nan 8.150 nan 0.000 0.460 924 F N -1.316 118.618 119.950 -0.028 0.000 2.706 924 F HA 0.184 4.712 4.527 0.001 0.000 0.313 924 F C 2.054 177.789 175.800 -0.108 0.000 1.096 924 F CA -0.205 57.751 58.000 -0.073 0.000 1.219 924 F CB -0.113 38.850 39.000 -0.062 0.000 1.051 924 F HN 0.159 nan 8.300 nan 0.000 0.568 925 Q N 0.338 120.148 119.800 0.016 0.000 2.079 925 Q HA -0.051 4.289 4.340 0.001 0.000 0.200 925 Q C -0.017 176.018 176.000 0.058 0.000 0.974 925 Q CA 1.065 56.861 55.803 -0.013 0.000 0.840 925 Q CB 0.088 28.899 28.738 0.121 0.000 0.898 925 Q HN 0.277 nan 8.270 nan 0.000 0.430 926 D N -0.197 120.221 120.400 0.031 0.000 2.374 926 D HA 0.333 4.973 4.640 0.001 0.000 0.239 926 D C -2.523 173.771 176.300 -0.011 0.000 0.991 926 D CA -1.842 52.176 54.000 0.029 0.000 0.960 926 D CB 1.303 42.120 40.800 0.029 0.000 1.284 926 D HN -0.217 nan 8.370 nan 0.000 0.512 927 P HA -0.044 nan 4.420 nan 0.000 0.266 927 P C -0.217 177.062 177.300 -0.036 0.000 1.193 927 P CA -0.119 62.995 63.100 0.022 0.000 0.770 927 P CB 0.515 32.261 31.700 0.076 0.000 0.836 928 V N 5.157 124.990 119.914 -0.136 0.000 2.673 928 V HA 0.044 4.165 4.120 0.001 0.000 0.303 928 V C -1.750 174.333 176.094 -0.019 0.000 1.046 928 V CA -0.906 61.202 62.300 -0.321 0.000 1.126 928 V CB -0.314 30.881 31.823 -1.047 0.000 0.934 928 V HN 0.605 nan 8.190 nan 0.000 0.487 929 P HA 0.124 nan 4.420 nan 0.000 0.269 929 P C 0.832 178.190 177.300 0.096 0.000 1.215 929 P CA -0.143 62.965 63.100 0.013 0.000 0.780 929 P CB 0.478 32.162 31.700 -0.025 0.000 0.898 930 L N 1.000 122.249 121.223 0.043 0.000 2.551 930 L HA -0.083 4.258 4.340 0.001 0.000 0.228 930 L C 1.750 178.654 176.870 0.056 0.000 1.153 930 L CA 1.135 55.996 54.840 0.034 0.000 0.851 930 L CB -0.973 41.049 42.059 -0.061 0.000 0.959 930 L HN 0.502 nan 8.230 nan 0.000 0.451 931 T N -2.672 111.906 114.554 0.040 0.000 3.155 931 T HA -0.023 4.328 4.350 0.001 0.000 0.264 931 T C 0.798 175.534 174.700 0.060 0.000 1.160 931 T CA 0.519 62.641 62.100 0.036 0.000 1.075 931 T CB -0.452 68.427 68.868 0.018 0.000 0.921 931 T HN 0.207 nan 8.240 nan 0.000 0.533 932 V N -1.713 118.253 119.914 0.087 0.000 2.464 932 V HA 0.413 4.533 4.120 0.001 0.000 0.255 932 V C -1.826 174.373 176.094 0.175 0.000 0.946 932 V CA -2.021 60.348 62.300 0.115 0.000 0.988 932 V CB 0.998 32.869 31.823 0.081 0.000 1.210 932 V HN -0.052 nan 8.190 nan 0.000 0.523 933 P HA -0.211 nan 4.420 nan 0.000 0.217 933 P C 1.183 178.610 177.300 0.212 0.000 1.148 933 P CA 1.559 64.786 63.100 0.212 0.000 0.834 933 P CB 0.466 32.242 31.700 0.127 0.000 0.783 934 D N -1.118 119.400 120.400 0.197 0.000 2.149 934 D HA -0.216 4.424 4.640 0.001 0.000 0.194 934 D C 1.902 178.323 176.300 0.202 0.000 1.001 934 D CA 1.064 55.200 54.000 0.226 0.000 0.849 934 D CB -0.655 40.334 40.800 0.316 0.000 0.939 934 D HN 0.158 nan 8.370 nan 0.000 0.449 935 Y N 0.286 120.526 120.300 -0.099 0.000 2.081 935 Y HA -0.301 4.250 4.550 0.001 0.000 0.280 935 Y C 1.886 177.531 175.900 -0.427 0.000 1.163 935 Y CA 1.779 59.514 58.100 -0.608 0.000 1.135 935 Y CB -0.666 37.212 38.460 -0.970 0.000 0.970 935 Y HN 0.055 nan 8.280 nan 0.000 0.498 936 Y N -0.203 120.097 120.300 0.001 0.000 2.632 936 Y HA -0.075 4.476 4.550 0.001 0.000 0.301 936 Y C 2.022 177.893 175.900 -0.048 0.000 1.172 936 Y CA 0.580 58.663 58.100 -0.027 0.000 1.328 936 Y CB -0.018 38.467 38.460 0.041 0.000 1.016 936 Y HN 0.013 nan 8.280 nan 0.000 0.529 937 K N -0.301 120.133 120.400 0.056 0.000 2.242 937 K HA 0.155 4.475 4.320 0.001 0.000 0.200 937 K C 1.688 178.284 176.600 -0.008 0.000 1.050 937 K CA 0.714 57.028 56.287 0.044 0.000 0.981 937 K CB 0.112 32.652 32.500 0.066 0.000 0.795 937 K HN 0.382 nan 8.250 nan 0.000 0.477 938 I N 0.898 121.439 120.570 -0.049 0.000 2.494 938 I HA -0.057 4.114 4.170 0.001 0.000 0.250 938 I C 0.520 176.547 176.117 -0.150 0.000 1.112 938 I CA 0.346 61.614 61.300 -0.054 0.000 1.438 938 I CB 0.175 38.207 38.000 0.055 0.000 1.111 938 I HN -0.110 nan 8.210 nan 0.000 0.431 939 I N 2.648 123.002 120.570 -0.359 0.000 2.291 939 I HA 0.076 4.247 4.170 0.001 0.000 0.292 939 I C 1.040 177.031 176.117 -0.210 0.000 1.064 939 I CA 0.110 61.176 61.300 -0.391 0.000 1.269 939 I CB 0.871 38.361 38.000 -0.850 0.000 1.418 939 I HN 0.129 nan 8.210 nan 0.000 0.485 940 K N 4.389 124.727 120.400 -0.104 0.000 2.366 940 K HA 0.019 4.340 4.320 0.001 0.000 0.198 940 K C 0.000 176.592 176.600 -0.013 0.000 1.044 940 K CA 0.608 56.872 56.287 -0.038 0.000 0.973 940 K CB -0.058 32.428 32.500 -0.023 0.000 0.767 940 K HN 0.528 nan 8.250 nan 0.000 0.475 941 N N 1.115 119.799 118.700 -0.027 0.000 2.726 941 N HA 0.127 4.868 4.740 0.001 0.000 0.253 941 N C -2.824 172.690 175.510 0.006 0.000 1.530 941 N CA -1.014 52.037 53.050 0.002 0.000 0.772 941 N CB 1.854 40.341 38.487 -0.001 0.000 1.220 941 N HN -0.041 nan 8.380 nan 0.000 0.508 942 P HA 0.076 nan 4.420 nan 0.000 0.268 942 P C -0.683 176.656 177.300 0.065 0.000 1.208 942 P CA -0.127 63.027 63.100 0.089 0.000 0.777 942 P CB 0.990 32.817 31.700 0.213 0.000 0.875 943 M N 2.023 121.651 119.600 0.047 0.000 2.471 943 M HA 0.364 4.844 4.480 0.001 0.000 0.284 943 M C -2.120 174.163 176.300 -0.028 0.000 1.203 943 M CA -0.383 54.910 55.300 -0.012 0.000 0.915 943 M CB 2.049 34.609 32.600 -0.066 0.000 1.734 943 M HN 0.539 nan 8.290 nan 0.000 0.485 944 D N 3.107 123.477 120.400 -0.050 0.000 2.615 944 D HA 0.309 4.950 4.640 0.001 0.000 0.267 944 D C -0.026 176.223 176.300 -0.084 0.000 1.236 944 D CA -0.581 53.393 54.000 -0.044 0.000 0.839 944 D CB 0.778 41.577 40.800 -0.001 0.000 1.380 944 D HN 0.691 nan 8.370 nan 0.000 0.433 945 L N 0.513 121.680 121.223 -0.094 0.000 2.079 945 L HA -0.207 4.133 4.340 0.001 0.000 0.210 945 L C 2.619 179.521 176.870 0.053 0.000 1.081 945 L CA 2.099 56.862 54.840 -0.128 0.000 0.752 945 L CB -0.637 41.158 42.059 -0.439 0.000 0.896 945 L HN 0.551 nan 8.230 nan 0.000 0.433 946 S N -1.914 113.865 115.700 0.132 0.000 2.423 946 S HA -0.139 4.331 4.470 0.001 0.000 0.231 946 S C 1.857 176.505 174.600 0.081 0.000 1.014 946 S CA 1.432 59.741 58.200 0.182 0.000 0.965 946 S CB -0.501 62.795 63.200 0.159 0.000 0.785 946 S HN 0.346 nan 8.310 nan 0.000 0.495 947 T N 2.560 117.134 114.554 0.033 0.000 2.851 947 T HA 0.239 4.590 4.350 0.001 0.000 0.262 947 T C 1.688 176.392 174.700 0.007 0.000 1.043 947 T CA 1.144 63.250 62.100 0.011 0.000 1.140 947 T CB -0.367 68.501 68.868 -0.000 0.000 0.872 947 T HN 0.398 nan 8.240 nan 0.000 0.446 948 I N 1.048 121.602 120.570 -0.026 0.000 2.226 948 I HA -0.170 4.000 4.170 0.001 0.000 0.245 948 I C 2.611 178.767 176.117 0.065 0.000 1.100 948 I CA 1.245 62.538 61.300 -0.012 0.000 1.374 948 I CB -0.333 37.471 38.000 -0.325 0.000 1.057 948 I HN 0.186 nan 8.210 nan 0.000 0.413 949 K N 1.606 122.044 120.400 0.064 0.000 2.032 949 K HA -0.276 4.044 4.320 0.001 0.000 0.209 949 K C 2.266 178.898 176.600 0.053 0.000 1.048 949 K CA 1.801 58.139 56.287 0.084 0.000 0.927 949 K CB -0.082 32.494 32.500 0.127 0.000 0.712 949 K HN 0.158 nan 8.250 nan 0.000 0.441 950 K N 0.601 121.024 120.400 0.038 0.000 2.025 950 K HA -0.151 4.169 4.320 0.001 0.000 0.207 950 K C 2.109 178.708 176.600 -0.001 0.000 1.049 950 K CA 1.311 57.606 56.287 0.014 0.000 0.933 950 K CB -0.023 32.480 32.500 0.005 0.000 0.714 950 K HN 0.113 nan 8.250 nan 0.000 0.438 951 R N 0.410 120.897 120.500 -0.021 0.000 2.120 951 R HA -0.137 4.203 4.340 0.001 0.000 0.234 951 R C 2.382 178.633 176.300 -0.082 0.000 1.123 951 R CA 1.146 57.168 56.100 -0.129 0.000 0.975 951 R CB -0.354 29.765 30.300 -0.301 0.000 0.866 951 R HN 0.191 nan 8.270 nan 0.000 0.446 952 L N 0.789 122.078 121.223 0.108 0.000 2.093 952 L HA -0.161 4.179 4.340 0.001 0.000 0.208 952 L C 2.219 179.141 176.870 0.087 0.000 1.085 952 L CA 1.781 56.733 54.840 0.187 0.000 0.755 952 L CB -0.236 41.919 42.059 0.160 0.000 0.904 952 L HN 0.032 nan 8.230 nan 0.000 0.435 953 Q N -0.226 119.603 119.800 0.048 0.000 2.302 953 Q HA -0.014 4.327 4.340 0.001 0.000 0.202 953 Q C 0.548 176.562 176.000 0.024 0.000 0.936 953 Q CA 0.272 56.095 55.803 0.034 0.000 0.886 953 Q CB -0.030 28.722 28.738 0.023 0.000 0.986 953 Q HN 0.415 nan 8.270 nan 0.000 0.487 954 E N 1.016 121.224 120.200 0.012 0.000 2.502 954 E HA -0.092 4.259 4.350 0.001 0.000 0.261 954 E C 0.079 176.697 176.600 0.029 0.000 0.974 954 E CA 0.611 57.020 56.400 0.016 0.000 0.936 954 E CB 0.578 30.281 29.700 0.004 0.000 0.926 954 E HN 0.269 nan 8.360 nan 0.000 0.459 955 D N 2.249 122.675 120.400 0.043 0.000 2.205 955 D HA -0.302 4.338 4.640 0.001 0.000 0.190 955 D C 0.467 176.803 176.300 0.060 0.000 1.002 955 D CA 1.651 55.682 54.000 0.052 0.000 0.848 955 D CB -0.476 40.364 40.800 0.067 0.000 0.975 955 D HN 0.575 nan 8.370 nan 0.000 0.449 956 Y N 1.801 122.093 120.300 -0.014 0.000 2.889 956 Y HA 0.154 4.704 4.550 0.001 0.000 0.367 956 Y C -0.227 175.653 175.900 -0.035 0.000 1.197 956 Y CA -0.691 57.399 58.100 -0.017 0.000 1.993 956 Y CB -0.760 37.687 38.460 -0.022 0.000 2.112 956 Y HN -0.211 nan 8.280 nan 0.000 0.413 957 S N 4.558 120.216 115.700 -0.070 0.000 2.885 957 S HA -0.182 4.288 4.470 0.001 0.000 0.334 957 S C 1.459 175.984 174.600 -0.125 0.000 1.224 957 S CA 0.464 58.621 58.200 -0.070 0.000 1.080 957 S CB -0.043 63.143 63.200 -0.024 0.000 0.801 957 S HN 0.859 nan 8.310 nan 0.000 0.510 958 M N 1.648 121.151 119.600 -0.162 0.000 2.659 958 M HA 0.141 4.622 4.480 0.001 0.000 0.243 958 M C -1.011 175.212 176.300 -0.129 0.000 1.111 958 M CA 0.725 55.949 55.300 -0.127 0.000 1.070 958 M CB -0.167 32.339 32.600 -0.157 0.000 1.525 958 M HN 0.404 nan 8.290 nan 0.000 0.517 959 Y N 1.253 121.590 120.300 0.062 0.000 2.320 959 Y HA 0.383 4.934 4.550 0.001 0.000 0.334 959 Y C 1.350 177.280 175.900 0.051 0.000 1.055 959 Y CA -0.988 57.165 58.100 0.088 0.000 1.143 959 Y CB 1.349 39.926 38.460 0.195 0.000 1.193 959 Y HN 0.284 nan 8.280 nan 0.000 0.477 960 S N 1.409 117.223 115.700 0.190 0.000 2.505 960 S HA 0.246 4.716 4.470 0.001 0.000 0.216 960 S C -0.005 174.643 174.600 0.079 0.000 1.018 960 S CA -0.254 58.002 58.200 0.093 0.000 0.911 960 S CB 0.047 63.275 63.200 0.047 0.000 0.818 960 S HN 0.675 nan 8.310 nan 0.000 0.497 961 K N -0.484 119.954 120.400 0.064 0.000 2.556 961 K HA 0.527 4.847 4.320 0.001 0.000 0.274 961 K C -3.105 173.379 176.600 -0.193 0.000 0.966 961 K CA -1.953 54.320 56.287 -0.023 0.000 0.865 961 K CB 1.006 33.473 32.500 -0.055 0.000 1.444 961 K HN -0.329 nan 8.250 nan 0.000 0.433 962 P HA -0.206 nan 4.420 nan 0.000 0.216 962 P C 0.455 177.063 177.300 -1.153 0.000 1.153 962 P CA 1.501 63.969 63.100 -1.053 0.000 0.858 962 P CB 0.154 31.377 31.700 -0.796 0.000 0.789 963 E N -0.646 119.202 120.200 -0.586 0.000 2.171 963 E HA -0.199 4.152 4.350 0.001 0.000 0.197 963 E C 1.668 178.081 176.600 -0.311 0.000 0.997 963 E CA 1.285 57.453 56.400 -0.386 0.000 0.810 963 E CB -0.848 28.723 29.700 -0.216 0.000 0.738 963 E HN 0.339 nan 8.360 nan 0.000 0.467 964 D N -0.382 119.849 120.400 -0.282 0.000 2.097 964 D HA -0.146 4.495 4.640 0.001 0.000 0.197 964 D C 1.811 178.006 176.300 -0.175 0.000 0.984 964 D CA 1.071 55.022 54.000 -0.082 0.000 0.826 964 D CB -0.302 40.585 40.800 0.145 0.000 0.973 964 D HN 0.384 nan 8.370 nan 0.000 0.460 965 F N 0.057 119.730 119.950 -0.462 0.000 2.367 965 F HA 0.078 4.605 4.527 0.001 0.000 0.298 965 F C 2.060 177.789 175.800 -0.119 0.000 1.094 965 F CA 0.103 57.653 58.000 -0.750 0.000 1.409 965 F CB -1.056 37.358 39.000 -0.977 0.000 1.064 965 F HN -0.237 nan 8.300 nan 0.000 0.528 966 V N 1.446 121.358 119.914 -0.004 0.000 2.343 966 V HA -0.245 3.876 4.120 0.001 0.000 0.247 966 V C 2.946 179.166 176.094 0.210 0.000 1.051 966 V CA 1.765 64.256 62.300 0.318 0.000 1.036 966 V CB -1.368 30.485 31.823 0.049 0.000 0.654 966 V HN 0.540 nan 8.190 nan 0.000 0.451 967 A N -0.269 122.580 122.820 0.048 0.000 1.940 967 A HA -0.271 4.050 4.320 0.001 0.000 0.219 967 A C 2.002 179.599 177.584 0.023 0.000 1.176 967 A CA 2.116 54.178 52.037 0.041 0.000 0.631 967 A CB -0.575 18.437 19.000 0.020 0.000 0.814 967 A HN 0.532 nan 8.150 nan 0.000 0.446 968 D N -1.216 119.180 120.400 -0.006 0.000 2.178 968 D HA -0.058 4.582 4.640 0.001 0.000 0.202 968 D C 1.526 177.682 176.300 -0.239 0.000 0.974 968 D CA 0.854 54.797 54.000 -0.094 0.000 0.841 968 D CB -0.322 40.435 40.800 -0.072 0.000 0.953 968 D HN 0.447 nan 8.370 nan 0.000 0.478 969 F N 1.156 120.979 119.950 -0.212 0.000 2.146 969 F HA -0.021 4.507 4.527 0.001 0.000 0.298 969 F C 2.476 177.899 175.800 -0.629 0.000 1.096 969 F CA 0.958 58.631 58.000 -0.545 0.000 1.275 969 F CB -0.174 38.333 39.000 -0.822 0.000 1.008 969 F HN -0.155 nan 8.300 nan 0.000 0.480 970 R N -0.432 120.037 120.500 -0.051 0.000 2.148 970 R HA -0.127 4.213 4.340 0.001 0.000 0.227 970 R C 2.067 178.349 176.300 -0.030 0.000 1.103 970 R CA 0.827 56.974 56.100 0.079 0.000 0.983 970 R CB -0.647 29.755 30.300 0.170 0.000 0.874 970 R HN 0.229 nan 8.270 nan 0.000 0.451 971 L N 1.217 122.386 121.223 -0.090 0.000 2.131 971 L HA -0.116 4.224 4.340 0.001 0.000 0.210 971 L C 1.836 178.622 176.870 -0.140 0.000 1.092 971 L CA 1.541 56.335 54.840 -0.077 0.000 0.759 971 L CB -0.201 41.819 42.059 -0.064 0.000 0.903 971 L HN 0.111 nan 8.230 nan 0.000 0.435 972 I N -1.375 118.998 120.570 -0.328 0.000 2.142 972 I HA -0.314 3.857 4.170 0.001 0.000 0.240 972 I C 2.140 178.031 176.117 -0.377 0.000 1.078 972 I CA 1.374 62.425 61.300 -0.414 0.000 1.343 972 I CB -0.438 37.130 38.000 -0.719 0.000 1.046 972 I HN 0.161 nan 8.210 nan 0.000 0.405 973 F N 0.684 120.547 119.950 -0.145 0.000 2.186 973 F HA -0.187 4.341 4.527 0.001 0.000 0.299 973 F C 2.693 178.466 175.800 -0.044 0.000 1.090 973 F CA 1.164 59.074 58.000 -0.151 0.000 1.307 973 F CB -1.075 37.841 39.000 -0.140 0.000 1.019 973 F HN 0.144 nan 8.300 nan 0.000 0.489 974 Q N 0.648 120.522 119.800 0.122 0.000 2.084 974 Q HA -0.209 4.132 4.340 0.001 0.000 0.202 974 Q C 1.840 177.889 176.000 0.082 0.000 0.978 974 Q CA 1.728 57.585 55.803 0.091 0.000 0.844 974 Q CB -0.135 28.637 28.738 0.057 0.000 0.898 974 Q HN 0.297 nan 8.270 nan 0.000 0.426 975 N N 0.418 119.160 118.700 0.069 0.000 2.142 975 N HA -0.150 4.591 4.740 0.001 0.000 0.186 975 N C 1.895 177.537 175.510 0.221 0.000 1.023 975 N CA 1.243 54.354 53.050 0.102 0.000 0.852 975 N CB -0.964 37.590 38.487 0.111 0.000 0.998 975 N HN 0.344 nan 8.380 nan 0.000 0.424 976 C N 1.040 120.487 119.300 0.245 0.000 2.432 976 C HA 0.045 4.506 4.460 0.001 0.000 0.277 976 C C 2.752 177.907 174.990 0.274 0.000 1.249 976 C CA 1.305 60.531 59.018 0.346 0.000 1.725 976 C CB -1.218 26.720 27.740 0.331 0.000 2.028 976 C HN 0.466 nan 8.230 nan 0.000 0.477 977 A N -0.543 122.388 122.820 0.186 0.000 1.930 977 A HA -0.158 4.162 4.320 0.001 0.000 0.217 977 A C 2.089 179.737 177.584 0.107 0.000 1.175 977 A CA 1.857 53.972 52.037 0.130 0.000 0.627 977 A CB -0.703 18.355 19.000 0.097 0.000 0.815 977 A HN 0.789 nan 8.150 nan 0.000 0.443 978 E N -1.961 118.307 120.200 0.114 0.000 2.158 978 E HA -0.043 4.308 4.350 0.001 0.000 0.191 978 E C 1.568 178.225 176.600 0.094 0.000 0.982 978 E CA 0.797 57.244 56.400 0.078 0.000 0.823 978 E CB -0.090 29.643 29.700 0.055 0.000 0.766 978 E HN 0.688 nan 8.360 nan 0.000 0.468 979 F N 1.167 121.135 119.950 0.030 0.000 2.262 979 F HA 0.108 4.635 4.527 0.000 0.000 0.292 979 F C 0.585 176.431 175.800 0.076 0.000 1.081 979 F CA 0.422 58.444 58.000 0.037 0.000 1.355 979 F CB 0.339 39.392 39.000 0.088 0.000 1.069 979 F HN -0.212 nan 8.300 nan 0.000 0.506 980 N N 2.405 121.143 118.700 0.063 0.000 2.499 980 N HA 0.067 4.807 4.740 0.001 0.000 0.281 980 N C -0.711 174.772 175.510 -0.045 0.000 1.098 980 N CA -0.220 52.816 53.050 -0.023 0.000 0.979 980 N CB 0.924 39.518 38.487 0.179 0.000 1.121 980 N HN 0.412 nan 8.380 nan 0.000 0.466 981 E N 2.182 122.331 120.200 -0.083 0.000 2.398 981 E HA 0.177 4.527 4.350 0.001 0.000 0.263 981 E C -2.266 174.332 176.600 -0.004 0.000 1.046 981 E CA -1.448 54.921 56.400 -0.051 0.000 0.908 981 E CB -0.035 29.629 29.700 -0.059 0.000 0.963 981 E HN 0.286 nan 8.360 nan 0.000 0.431 982 P HA -0.083 nan 4.420 nan 0.000 0.265 982 P C -0.331 176.981 177.300 0.019 0.000 1.187 982 P CA 0.527 63.637 63.100 0.016 0.000 0.766 982 P CB 0.334 32.039 31.700 0.009 0.000 0.820 983 D N -0.771 119.646 120.400 0.029 0.000 3.077 983 D HA -0.165 4.475 4.640 0.001 0.000 0.217 983 D C 0.034 176.354 176.300 0.033 0.000 1.162 983 D CA 1.648 55.666 54.000 0.030 0.000 0.943 983 D CB -1.254 39.558 40.800 0.019 0.000 1.122 983 D HN 0.566 nan 8.370 nan 0.000 0.413 984 S N -0.935 114.788 115.700 0.039 0.000 2.614 984 S HA 0.238 4.709 4.470 0.001 0.000 0.265 984 S C 1.411 176.045 174.600 0.058 0.000 1.303 984 S CA -0.654 57.570 58.200 0.040 0.000 1.000 984 S CB 1.649 64.872 63.200 0.039 0.000 0.935 984 S HN 0.037 nan 8.310 nan 0.000 0.551 985 E N 0.768 121.000 120.200 0.052 0.000 2.097 985 E HA -0.122 4.228 4.350 0.001 0.000 0.196 985 E C 2.074 178.728 176.600 0.090 0.000 1.000 985 E CA 1.226 57.661 56.400 0.059 0.000 0.804 985 E CB -0.653 29.070 29.700 0.039 0.000 0.740 985 E HN 0.565 nan 8.360 nan 0.000 0.454 986 V N 1.236 121.209 119.914 0.099 0.000 2.358 986 V HA -0.214 3.907 4.120 0.001 0.000 0.246 986 V C 2.447 178.697 176.094 0.261 0.000 1.047 986 V CA 1.606 63.998 62.300 0.153 0.000 1.035 986 V CB -0.826 31.069 31.823 0.121 0.000 0.658 986 V HN 0.248 nan 8.190 nan 0.000 0.452 987 A N 0.680 123.616 122.820 0.193 0.000 1.883 987 A HA -0.256 4.064 4.320 0.001 0.000 0.217 987 A C 2.057 179.734 177.584 0.156 0.000 1.186 987 A CA 2.229 54.373 52.037 0.178 0.000 0.624 987 A CB -0.706 18.361 19.000 0.112 0.000 0.822 987 A HN 0.594 nan 8.150 nan 0.000 0.444 988 N N 0.395 119.170 118.700 0.126 0.000 2.166 988 N HA -0.080 4.660 4.740 0.001 0.000 0.186 988 N C 1.856 177.446 175.510 0.134 0.000 1.019 988 N CA 1.540 54.652 53.050 0.102 0.000 0.856 988 N CB -0.635 37.899 38.487 0.078 0.000 0.993 988 N HN 0.482 nan 8.380 nan 0.000 0.426 989 A N 0.662 123.603 122.820 0.202 0.000 1.902 989 A HA 0.002 4.322 4.320 0.001 0.000 0.217 989 A C 2.394 180.155 177.584 0.294 0.000 1.181 989 A CA 1.889 54.094 52.037 0.279 0.000 0.623 989 A CB -1.213 17.997 19.000 0.351 0.000 0.818 989 A HN 0.347 nan 8.150 nan 0.000 0.443 990 G N 0.119 109.112 108.800 0.322 0.000 2.440 990 G HA2 -0.175 3.786 3.960 0.001 0.000 0.218 990 G HA3 -0.175 3.786 3.960 0.001 0.000 0.218 990 G C 1.393 176.263 174.900 -0.050 0.000 1.154 990 G CA 1.165 46.285 45.100 0.034 0.000 0.767 990 G HN 0.360 nan 8.290 nan 0.000 0.552 991 I N 0.836 121.406 120.570 0.001 0.000 2.179 991 I HA -0.082 4.089 4.170 0.001 0.000 0.242 991 I C 2.624 178.685 176.117 -0.094 0.000 1.088 991 I CA 1.092 62.355 61.300 -0.060 0.000 1.357 991 I CB -0.785 37.211 38.000 -0.007 0.000 1.051 991 I HN 0.095 nan 8.210 nan 0.000 0.409 992 K N 0.400 120.785 120.400 -0.025 0.000 2.057 992 K HA -0.150 4.171 4.320 0.001 0.000 0.207 992 K C 2.134 178.666 176.600 -0.113 0.000 1.049 992 K CA 1.046 57.323 56.287 -0.018 0.000 0.931 992 K CB -0.733 31.811 32.500 0.074 0.000 0.714 992 K HN 0.191 nan 8.250 nan 0.000 0.440 993 L N 1.811 122.949 121.223 -0.141 0.000 2.093 993 L HA -0.110 4.230 4.340 0.001 0.000 0.208 993 L C 2.351 179.027 176.870 -0.323 0.000 1.085 993 L CA 1.662 56.390 54.840 -0.186 0.000 0.755 993 L CB -0.369 41.691 42.059 0.003 0.000 0.904 993 L HN 0.242 nan 8.230 nan 0.000 0.435 994 E N -0.946 118.796 120.200 -0.763 0.000 2.072 994 E HA -0.230 4.120 4.350 0.001 0.000 0.191 994 E C 1.737 178.039 176.600 -0.497 0.000 0.985 994 E CA 1.159 56.735 56.400 -1.373 0.000 0.801 994 E CB 0.014 28.940 29.700 -1.291 0.000 0.750 994 E HN 0.516 nan 8.360 nan 0.000 0.452 995 N N -0.047 118.488 118.700 -0.275 0.000 2.166 995 N HA -0.181 4.560 4.740 0.001 0.000 0.186 995 N C 1.587 177.060 175.510 -0.061 0.000 1.019 995 N CA 1.003 53.974 53.050 -0.130 0.000 0.856 995 N CB -0.557 37.888 38.487 -0.070 0.000 0.993 995 N HN 0.304 nan 8.380 nan 0.000 0.426 996 Y N 0.840 121.028 120.300 -0.187 0.000 2.145 996 Y HA -0.169 4.381 4.550 0.001 0.000 0.286 996 Y C 2.251 178.078 175.900 -0.121 0.000 1.145 996 Y CA 1.065 59.076 58.100 -0.148 0.000 1.148 996 Y CB -0.855 37.468 38.460 -0.228 0.000 0.981 996 Y HN -0.007 nan 8.280 nan 0.000 0.507 997 F N 1.412 121.209 119.950 -0.255 0.000 2.065 997 F HA -0.234 4.294 4.527 0.001 0.000 0.298 997 F C 2.209 177.849 175.800 -0.267 0.000 1.112 997 F CA 2.331 60.162 58.000 -0.281 0.000 1.212 997 F CB -0.554 38.376 39.000 -0.117 0.000 0.975 997 F HN 0.036 nan 8.300 nan 0.000 0.476 998 E N 0.435 120.425 120.200 -0.350 0.000 2.085 998 E HA -0.202 4.148 4.350 0.001 0.000 0.194 998 E C 2.147 178.524 176.600 -0.372 0.000 0.994 998 E CA 1.423 57.590 56.400 -0.388 0.000 0.801 998 E CB -0.504 29.095 29.700 -0.168 0.000 0.743 998 E HN 0.543 nan 8.360 nan 0.000 0.453 999 E N 0.528 120.544 120.200 -0.308 0.000 2.106 999 E HA -0.080 4.270 4.350 0.001 0.000 0.192 999 E C 2.423 178.807 176.600 -0.360 0.000 0.984 999 E CA 0.343 56.582 56.400 -0.268 0.000 0.806 999 E CB -0.236 29.348 29.700 -0.193 0.000 0.750 999 E HN 0.303 nan 8.360 nan 0.000 0.458 1000 L N 0.195 121.105 121.223 -0.523 0.000 2.046 1000 L HA -0.179 4.162 4.340 0.001 0.000 0.208 1000 L C 2.508 179.128 176.870 -0.416 0.000 1.077 1000 L CA 0.543 55.051 54.840 -0.553 0.000 0.747 1000 L CB -0.385 41.271 42.059 -0.673 0.000 0.896 1000 L HN 0.133 nan 8.230 nan 0.000 0.432 1001 L N -0.058 120.847 121.223 -0.530 0.000 2.141 1001 L HA -0.181 4.160 4.340 0.001 0.000 0.209 1001 L C 2.463 179.242 176.870 -0.151 0.000 1.094 1001 L CA 1.728 56.355 54.840 -0.356 0.000 0.763 1001 L CB -0.461 41.235 42.059 -0.605 0.000 0.908 1001 L HN 0.090 nan 8.230 nan 0.000 0.437 1002 K N -0.798 119.483 120.400 -0.198 0.000 2.097 1002 K HA -0.102 4.218 4.320 0.001 0.000 0.206 1002 K C 1.741 178.281 176.600 -0.101 0.000 1.049 1002 K CA 1.338 57.554 56.287 -0.119 0.000 0.933 1002 K CB -0.122 32.301 32.500 -0.128 0.000 0.717 1002 K HN 0.401 nan 8.250 nan 0.000 0.442 1003 N N 0.546 119.158 118.700 -0.146 0.000 2.354 1003 N HA -0.040 4.701 4.740 0.001 0.000 0.179 1003 N C 1.603 177.032 175.510 -0.135 0.000 1.021 1003 N CA 0.767 53.738 53.050 -0.132 0.000 0.887 1003 N CB 0.228 38.620 38.487 -0.160 0.000 0.974 1003 N HN 0.160 nan 8.380 nan 0.000 0.437 1004 L N -0.858 120.269 121.223 -0.160 0.000 2.416 1004 L HA 0.061 4.401 4.340 0.001 0.000 0.216 1004 L C -0.090 176.458 176.870 -0.536 0.000 1.098 1004 L CA 0.534 55.206 54.840 -0.279 0.000 0.840 1004 L CB 0.179 42.101 42.059 -0.229 0.000 0.981 1004 L HN 0.052 nan 8.230 nan 0.000 0.462 1005 Y N 0.206 120.474 120.300 -0.052 0.000 2.490 1005 Y HA 0.280 4.831 4.550 0.001 0.000 0.346 1005 Y C -1.859 174.008 175.900 -0.054 0.000 1.023 1005 Y CA -2.459 55.617 58.100 -0.040 0.000 1.142 1005 Y CB -0.023 38.411 38.460 -0.044 0.000 1.126 1005 Y HN -0.002 nan 8.280 nan 0.000 0.647 1006 P HA 0.000 nan 4.420 nan 0.000 0.216 1006 P CA 0.000 63.100 63.100 0.001 0.000 0.800 1006 P CB 0.000 31.684 31.700 -0.027 0.000 0.726