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 2p2i_1_A DATA FIRST_RESID 817 DATA SEQUENCE AERLPYDASK WEFPRDRLKL GKPLGRGAFG QVIEADAFGI DXXXTCRTVA DATA SEQUENCE VKMLXXXXTH SEHRALMSEL KILIHIGHHL NVVNLLGACT KPGGPLMVIV DATA SEQUENCE EFCKFGNLST YLRSKRNEFV PYKXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXVAPEDLY KDFLTLEHLI CYSFQVAKGM DATA SEQUENCE EFLASRKCIH RDLAARNILL SEKNVVKICD FGLAXXXXXX XXXXXXXXXX DATA SEQUENCE LPLKWMAPET IFDRVYTIQS DVWSFGVLLW EIFSLGASPY PGVKIDEEFC DATA SEQUENCE RRLKEGTRMR APDYTTPEMY QTMLDCWHGE PSQRPTFSEL VEHLGNLLQA DATA SEQUENCE NAQQDRHHHH HH 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 817 A HA 0.000 nan 4.320 nan 0.000 0.244 817 A C 0.000 177.548 177.584 -0.060 0.000 1.274 817 A CA 0.000 51.989 52.037 -0.079 0.000 0.836 817 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 818 E N 0.749 120.924 120.200 -0.042 0.000 2.333 818 E HA -0.117 4.231 4.350 -0.002 0.000 0.198 818 E C 1.865 178.454 176.600 -0.019 0.000 1.007 818 E CA 1.037 57.423 56.400 -0.023 0.000 0.845 818 E CB -0.135 29.557 29.700 -0.015 0.000 0.766 818 E HN 0.561 nan 8.360 nan 0.000 0.507 819 R N 0.299 120.780 120.500 -0.033 0.000 2.119 819 R HA 0.076 4.415 4.340 -0.002 0.000 0.222 819 R C 0.765 177.047 176.300 -0.030 0.000 1.088 819 R CA 0.169 56.252 56.100 -0.029 0.000 0.984 819 R CB -0.094 30.183 30.300 -0.039 0.000 0.884 819 R HN 0.080 nan 8.270 nan 0.000 0.447 820 L N 3.579 124.769 121.223 -0.054 0.000 2.485 820 L HA 0.089 4.428 4.340 -0.002 0.000 0.275 820 L C -1.742 175.134 176.870 0.010 0.000 1.207 820 L CA -1.525 53.283 54.840 -0.053 0.000 0.855 820 L CB -0.050 41.949 42.059 -0.100 0.000 1.114 820 L HN 0.002 nan 8.230 nan 0.000 0.485 821 P HA 0.135 nan 4.420 nan 0.000 0.284 821 P C -1.660 175.742 177.300 0.170 0.000 1.292 821 P CA -0.347 62.808 63.100 0.092 0.000 0.800 821 P CB 1.040 32.785 31.700 0.075 0.000 1.188 822 Y N 0.058 120.382 120.300 0.040 0.000 2.333 822 Y HA 0.266 4.815 4.550 -0.002 0.000 0.324 822 Y C -0.847 175.121 175.900 0.113 0.000 1.033 822 Y CA -1.217 56.918 58.100 0.058 0.000 1.224 822 Y CB 0.613 39.098 38.460 0.042 0.000 1.120 822 Y HN 0.206 nan 8.280 nan 0.000 0.457 823 D N 5.242 125.500 120.400 -0.237 0.000 2.470 823 D HA 0.253 4.892 4.640 -0.002 0.000 0.226 823 D C 0.973 176.952 176.300 -0.535 0.000 1.196 823 D CA 0.628 54.492 54.000 -0.227 0.000 0.979 823 D CB 1.077 41.895 40.800 0.030 0.000 1.059 823 D HN 0.803 nan 8.370 nan 0.000 0.515 824 A N 2.836 125.192 122.820 -0.773 0.000 1.972 824 A HA -0.163 4.156 4.320 -0.002 0.000 0.219 824 A C 2.222 179.697 177.584 -0.182 0.000 1.169 824 A CA 1.311 52.993 52.037 -0.591 0.000 0.635 824 A CB -0.228 18.667 19.000 -0.175 0.000 0.810 824 A HN 0.509 nan 8.150 nan 0.000 0.446 825 S N -0.973 114.639 115.700 -0.147 0.000 2.419 825 S HA -0.160 4.309 4.470 -0.002 0.000 0.233 825 S C 1.989 176.513 174.600 -0.126 0.000 1.016 825 S CA 1.863 60.007 58.200 -0.094 0.000 0.974 825 S CB -0.222 62.931 63.200 -0.078 0.000 0.786 825 S HN 0.686 nan 8.310 nan 0.000 0.492 826 K N -1.615 118.675 120.400 -0.184 0.000 2.276 826 K HA 0.046 4.365 4.320 -0.002 0.000 0.198 826 K C 1.168 177.416 176.600 -0.586 0.000 1.052 826 K CA 0.550 56.604 56.287 -0.388 0.000 0.984 826 K CB 0.009 32.227 32.500 -0.469 0.000 0.836 826 K HN 0.435 nan 8.250 nan 0.000 0.490 827 W N 1.360 122.651 121.300 -0.014 0.000 2.842 827 W HA 0.244 4.903 4.660 -0.002 0.000 0.267 827 W C 0.161 176.792 176.519 0.186 0.000 1.219 827 W CA -0.578 56.829 57.345 0.104 0.000 1.458 827 W CB 0.094 29.677 29.460 0.206 0.000 1.006 827 W HN -0.046 nan 8.180 nan 0.000 0.603 828 E N 1.366 121.779 120.200 0.355 0.000 2.502 828 E HA 0.025 4.374 4.350 -0.002 0.000 0.261 828 E C -1.112 175.670 176.600 0.304 0.000 0.974 828 E CA 0.393 56.994 56.400 0.336 0.000 0.936 828 E CB 0.040 29.879 29.700 0.233 0.000 0.926 828 E HN -0.030 nan 8.360 nan 0.000 0.459 829 F N 5.042 125.068 119.950 0.128 0.000 2.578 829 F HA 0.499 5.025 4.527 -0.001 0.000 0.311 829 F C -2.408 173.437 175.800 0.074 0.000 1.094 829 F CA -2.689 55.360 58.000 0.081 0.000 0.923 829 F CB 1.923 40.973 39.000 0.083 0.000 1.230 829 F HN 0.368 nan 8.300 nan 0.000 0.450 830 P HA 0.275 nan 4.420 nan 0.000 0.271 830 P C 0.100 177.236 177.300 -0.273 0.000 1.233 830 P CA -0.013 62.859 63.100 -0.381 0.000 0.764 830 P CB 0.700 32.141 31.700 -0.430 0.000 0.825 831 R N 2.471 122.940 120.500 -0.052 0.000 2.159 831 R HA -0.136 4.203 4.340 -0.002 0.000 0.237 831 R C 1.118 177.429 176.300 0.019 0.000 1.131 831 R CA 1.532 57.653 56.100 0.034 0.000 0.982 831 R CB -0.381 29.945 30.300 0.043 0.000 0.868 831 R HN 0.608 nan 8.270 nan 0.000 0.453 832 D N -0.042 120.340 120.400 -0.030 0.000 2.324 832 D HA -0.078 4.561 4.640 -0.002 0.000 0.235 832 D C 0.941 177.239 176.300 -0.002 0.000 1.095 832 D CA 0.285 54.278 54.000 -0.012 0.000 0.871 832 D CB 0.020 40.807 40.800 -0.022 0.000 0.906 832 D HN 0.091 nan 8.370 nan 0.000 0.522 833 R N -0.191 120.301 120.500 -0.012 0.000 2.509 833 R HA 0.346 4.685 4.340 -0.002 0.000 0.300 833 R C -0.134 176.346 176.300 0.300 0.000 0.985 833 R CA -0.237 55.920 56.100 0.094 0.000 1.092 833 R CB 0.927 31.160 30.300 -0.112 0.000 1.237 833 R HN 0.150 nan 8.270 nan 0.000 0.546 834 L N 1.031 122.396 121.223 0.237 0.000 2.341 834 L HA 0.414 4.752 4.340 -0.002 0.000 0.278 834 L C -0.307 176.631 176.870 0.114 0.000 1.005 834 L CA -0.589 54.387 54.840 0.226 0.000 0.818 834 L CB 2.211 44.413 42.059 0.238 0.000 1.259 834 L HN -0.236 nan 8.230 nan 0.000 0.418 835 K N 4.903 125.351 120.400 0.079 0.000 2.414 835 K HA 0.450 4.769 4.320 -0.002 0.000 0.251 835 K C -0.686 175.923 176.600 0.015 0.000 1.037 835 K CA -0.536 55.773 56.287 0.036 0.000 0.980 835 K CB 1.082 33.594 32.500 0.020 0.000 1.280 835 K HN 0.486 nan 8.250 nan 0.000 0.451 836 L N 1.678 122.911 121.223 0.017 0.000 2.506 836 L HA 0.046 4.384 4.340 -0.002 0.000 0.281 836 L C 1.148 178.010 176.870 -0.013 0.000 1.228 836 L CA 0.174 55.017 54.840 0.004 0.000 0.850 836 L CB 0.249 42.316 42.059 0.013 0.000 1.110 836 L HN 0.737 nan 8.230 nan 0.000 0.496 837 G N 2.008 110.792 108.800 -0.028 0.000 3.234 837 G HA2 0.295 4.253 3.960 -0.002 0.000 0.159 837 G HA3 0.295 4.253 3.960 -0.002 0.000 0.159 837 G C -0.889 173.999 174.900 -0.020 0.000 1.175 837 G CA -0.562 44.516 45.100 -0.037 0.000 0.900 837 G HN 0.596 nan 8.290 nan 0.000 0.621 838 K N 0.836 121.223 120.400 -0.022 0.000 2.237 838 K HA 0.342 4.661 4.320 -0.002 0.000 0.270 838 K C -2.526 174.089 176.600 0.025 0.000 1.015 838 K CA -0.896 55.393 56.287 0.003 0.000 0.949 838 K CB 1.109 33.614 32.500 0.008 0.000 0.976 838 K HN -0.018 nan 8.250 nan 0.000 0.472 839 P HA 0.033 nan 4.420 nan 0.000 0.271 839 P C -0.317 177.038 177.300 0.092 0.000 1.226 839 P CA 0.030 63.161 63.100 0.053 0.000 0.765 839 P CB 0.570 32.289 31.700 0.032 0.000 0.835 840 L N 1.832 123.143 121.223 0.146 0.000 2.554 840 L HA 0.400 4.739 4.340 -0.002 0.000 0.225 840 L C 1.142 178.172 176.870 0.267 0.000 1.104 840 L CA 0.264 55.243 54.840 0.232 0.000 0.866 840 L CB 0.019 42.267 42.059 0.316 0.000 1.047 840 L HN 0.548 nan 8.230 nan 0.000 0.468 841 G N -0.146 108.773 108.800 0.199 0.000 2.441 841 G HA2 0.589 4.548 3.960 -0.002 0.000 0.294 841 G HA3 0.589 4.548 3.960 -0.002 0.000 0.294 841 G C -1.568 173.373 174.900 0.069 0.000 1.393 841 G CA -0.710 44.489 45.100 0.165 0.000 0.796 841 G HN -0.075 nan 8.290 nan 0.000 0.494 842 R N -1.221 119.282 120.500 0.005 0.000 2.643 842 R HA 0.676 5.015 4.340 -0.002 0.000 0.269 842 R C -0.191 175.996 176.300 -0.187 0.000 1.037 842 R CA -0.371 55.660 56.100 -0.116 0.000 0.894 842 R CB 2.331 32.574 30.300 -0.094 0.000 1.238 842 R HN 1.093 nan 8.270 nan 0.000 0.459 843 G N -0.399 108.131 108.800 -0.449 0.000 3.021 843 G HA2 0.531 4.490 3.960 -0.002 0.000 0.290 843 G HA3 0.531 4.490 3.960 -0.002 0.000 0.290 843 G C -0.376 174.282 174.900 -0.405 0.000 1.291 843 G CA -0.003 44.832 45.100 -0.442 0.000 0.834 843 G HN 0.511 nan 8.290 nan 0.000 0.564 844 A N -1.063 121.632 122.820 -0.210 0.000 2.178 844 A HA 0.376 4.695 4.320 -0.002 0.000 0.211 844 A C 1.732 179.284 177.584 -0.054 0.000 1.157 844 A CA 1.485 53.474 52.037 -0.080 0.000 0.780 844 A CB -0.516 18.507 19.000 0.038 0.000 0.828 844 A HN 0.873 nan 8.150 nan 0.000 0.476 845 F N -2.623 117.330 119.950 0.006 0.000 2.437 845 F HA 0.554 5.079 4.527 -0.002 0.000 0.288 845 F C 1.167 176.968 175.800 0.002 0.000 1.085 845 F CA 0.463 58.464 58.000 0.002 0.000 1.430 845 F CB -0.385 38.613 39.000 -0.004 0.000 1.120 845 F HN 0.230 nan 8.300 nan 0.000 0.556 846 G N 0.284 108.635 108.800 -0.748 0.000 2.667 846 G HA2 0.421 4.380 3.960 -0.002 0.000 0.081 846 G HA3 0.421 4.380 3.960 -0.002 0.000 0.081 846 G C -1.520 173.096 174.900 -0.474 0.000 1.105 846 G CA -0.036 44.871 45.100 -0.322 0.000 1.326 846 G HN 0.597 nan 8.290 nan 0.000 0.603 847 Q N -1.433 118.281 119.800 -0.142 0.000 2.756 847 Q HA 0.616 4.955 4.340 -0.002 0.000 0.295 847 Q C -2.170 173.911 176.000 0.135 0.000 0.903 847 Q CA -0.905 54.872 55.803 -0.043 0.000 0.768 847 Q CB 1.954 30.665 28.738 -0.044 0.000 1.472 847 Q HN 0.724 nan 8.270 nan 0.000 0.416 848 V N 1.998 121.999 119.914 0.146 0.000 2.409 848 V HA 0.535 4.654 4.120 -0.002 0.000 0.291 848 V C -0.529 175.632 176.094 0.112 0.000 1.020 848 V CA -0.414 61.967 62.300 0.136 0.000 0.848 848 V CB 1.225 33.133 31.823 0.142 0.000 0.990 848 V HN 0.593 nan 8.190 nan 0.000 0.430 849 I N 3.483 124.098 120.570 0.075 0.000 2.603 849 I HA 0.491 4.659 4.170 -0.002 0.000 0.300 849 I C 0.230 176.366 176.117 0.032 0.000 1.017 849 I CA -0.625 60.707 61.300 0.054 0.000 1.098 849 I CB 2.046 40.064 38.000 0.030 0.000 1.279 849 I HN 0.576 nan 8.210 nan 0.000 0.437 850 E N 3.737 123.937 120.200 -0.001 0.000 2.349 850 E HA 0.696 5.044 4.350 -0.002 0.000 0.265 850 E C -1.067 175.447 176.600 -0.143 0.000 1.064 850 E CA -0.372 55.951 56.400 -0.129 0.000 0.886 850 E CB 1.464 31.011 29.700 -0.255 0.000 1.036 850 E HN 0.763 nan 8.360 nan 0.000 0.413 851 A N 3.252 125.952 122.820 -0.200 0.000 2.566 851 A HA 0.333 4.651 4.320 -0.002 0.000 0.290 851 A C -1.780 175.733 177.584 -0.117 0.000 1.071 851 A CA -0.848 51.118 52.037 -0.118 0.000 0.658 851 A CB 1.428 20.404 19.000 -0.041 0.000 1.285 851 A HN 0.627 nan 8.150 nan 0.000 0.427 852 D N 1.032 121.402 120.400 -0.050 0.000 2.233 852 D HA 0.583 5.222 4.640 -0.002 0.000 0.240 852 D C -0.228 176.111 176.300 0.065 0.000 1.074 852 D CA 0.376 54.370 54.000 -0.010 0.000 0.838 852 D CB 1.860 42.664 40.800 0.007 0.000 1.124 852 D HN 0.832 nan 8.370 nan 0.000 0.475 853 A N 2.559 125.418 122.820 0.065 0.000 2.318 853 A HA 0.486 4.805 4.320 -0.002 0.000 0.324 853 A C -1.026 176.702 177.584 0.240 0.000 1.170 853 A CA -0.709 51.412 52.037 0.140 0.000 0.810 853 A CB 0.607 19.520 19.000 -0.144 0.000 1.198 853 A HN 0.452 nan 8.150 nan 0.000 0.484 854 F N 3.019 123.120 119.950 0.251 0.000 2.361 854 F HA 0.524 5.050 4.527 -0.002 0.000 0.364 854 F C 1.101 177.048 175.800 0.246 0.000 1.120 854 F CA 0.256 58.362 58.000 0.175 0.000 1.102 854 F CB 0.910 39.975 39.000 0.108 0.000 1.183 854 F HN 1.197 nan 8.300 nan 0.000 0.476 855 G N 5.375 113.868 108.800 -0.512 0.000 2.147 855 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.244 855 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.244 855 G C 0.801 175.691 174.900 -0.016 0.000 1.005 855 G CA 0.512 45.358 45.100 -0.424 0.000 0.713 855 G HN 0.791 nan 8.290 nan 0.000 0.515 856 I N 1.565 122.141 120.570 0.009 0.000 2.233 856 I HA 0.129 4.298 4.170 -0.002 0.000 0.243 856 I C 1.725 177.781 176.117 -0.103 0.000 1.093 856 I CA 1.370 62.593 61.300 -0.128 0.000 1.380 856 I CB -0.379 37.298 38.000 -0.538 0.000 1.067 856 I HN 0.518 nan 8.210 nan 0.000 0.413 862 C N 2.032 121.425 119.300 0.154 0.000 2.319 862 C HA 0.885 5.344 4.460 -0.002 0.000 0.323 862 C C 0.170 175.199 174.990 0.065 0.000 1.277 862 C CA -0.570 58.542 59.018 0.157 0.000 1.517 862 C CB 0.587 28.428 27.740 0.167 0.000 2.206 862 C HN 1.061 nan 8.230 nan 0.000 0.486 863 R N 2.647 123.168 120.500 0.036 0.000 2.670 863 R HA 0.593 4.932 4.340 -0.002 0.000 0.289 863 R C -0.639 175.648 176.300 -0.022 0.000 0.965 863 R CA -0.176 55.926 56.100 0.003 0.000 0.899 863 R CB 1.352 31.643 30.300 -0.015 0.000 1.173 863 R HN 0.702 nan 8.270 nan 0.000 0.456 864 T N 3.328 117.861 114.554 -0.035 0.000 2.869 864 T HA 0.405 4.754 4.350 -0.002 0.000 0.295 864 T C -0.124 174.539 174.700 -0.062 0.000 0.987 864 T CA -0.445 61.579 62.100 -0.127 0.000 1.109 864 T CB 1.114 69.834 68.868 -0.246 0.000 0.932 864 T HN 0.474 nan 8.240 nan 0.000 0.518 865 V N -0.860 118.985 119.914 -0.115 0.000 3.182 865 V HA 1.016 5.134 4.120 -0.002 0.000 0.308 865 V C -0.887 175.210 176.094 0.006 0.000 1.240 865 V CA -1.677 60.624 62.300 0.001 0.000 1.063 865 V CB 1.633 33.428 31.823 -0.048 0.000 1.076 865 V HN 1.024 nan 8.190 nan 0.000 0.446 866 A N 0.854 123.728 122.820 0.091 0.000 2.331 866 A HA 0.891 5.210 4.320 -0.002 0.000 0.320 866 A C -0.798 176.798 177.584 0.020 0.000 1.138 866 A CA -0.681 51.412 52.037 0.093 0.000 0.790 866 A CB 1.506 20.584 19.000 0.130 0.000 1.206 866 A HN 1.373 nan 8.150 nan 0.000 0.470 867 V N 2.560 122.484 119.914 0.018 0.000 2.540 867 V HA 0.445 4.564 4.120 -0.002 0.000 0.302 867 V C 0.031 176.141 176.094 0.027 0.000 1.035 867 V CA -0.670 61.638 62.300 0.014 0.000 0.873 867 V CB 1.749 33.586 31.823 0.023 0.000 0.992 867 V HN 0.923 nan 8.190 nan 0.000 0.428 868 K N 5.895 126.305 120.400 0.016 0.000 2.206 868 K HA 0.860 5.179 4.320 -0.002 0.000 0.264 868 K C -0.717 175.911 176.600 0.048 0.000 0.967 868 K CA -0.581 55.735 56.287 0.048 0.000 0.844 868 K CB 1.370 33.872 32.500 0.003 0.000 1.099 868 K HN 0.843 nan 8.250 nan 0.000 0.441 869 M N 2.433 122.093 119.600 0.099 0.000 2.622 869 M HA 0.429 4.907 4.480 -0.002 0.000 0.276 869 M C -1.616 174.761 176.300 0.128 0.000 1.265 869 M CA -1.057 54.289 55.300 0.075 0.000 0.850 869 M CB 1.439 34.072 32.600 0.056 0.000 1.720 869 M HN 0.356 nan 8.290 nan 0.000 0.465 876 H N 1.232 120.322 119.070 0.034 0.000 2.357 876 H HA -0.068 4.487 4.556 -0.002 0.000 0.296 876 H C 2.496 177.851 175.328 0.044 0.000 1.108 876 H CA 1.996 58.056 56.048 0.020 0.000 1.273 876 H CB -0.162 29.597 29.762 -0.006 0.000 1.367 876 H HN 0.305 nan 8.280 nan 0.000 0.498 877 S N 0.045 115.846 115.700 0.168 0.000 2.402 877 S HA -0.109 4.360 4.470 -0.002 0.000 0.229 877 S C 1.924 176.561 174.600 0.063 0.000 1.021 877 S CA 0.996 59.251 58.200 0.091 0.000 0.974 877 S CB 0.075 63.313 63.200 0.064 0.000 0.800 877 S HN 0.493 nan 8.310 nan 0.000 0.484 878 E N -0.527 119.717 120.200 0.074 0.000 2.112 878 E HA -0.106 4.243 4.350 -0.002 0.000 0.190 878 E C 1.999 178.618 176.600 0.031 0.000 0.979 878 E CA 0.732 57.157 56.400 0.042 0.000 0.814 878 E CB -0.300 29.449 29.700 0.082 0.000 0.762 878 E HN 0.576 nan 8.360 nan 0.000 0.460 879 H N 1.961 121.026 119.070 -0.009 0.000 2.353 879 H HA -0.006 4.549 4.556 -0.002 0.000 0.300 879 H C 1.873 177.178 175.328 -0.038 0.000 1.090 879 H CA 1.460 57.495 56.048 -0.021 0.000 1.327 879 H CB 0.262 30.018 29.762 -0.010 0.000 1.383 879 H HN 0.018 nan 8.280 nan 0.000 0.508 880 R N 0.028 120.625 120.500 0.161 0.000 2.189 880 R HA 0.008 4.346 4.340 -0.002 0.000 0.223 880 R C 2.504 178.781 176.300 -0.037 0.000 1.092 880 R CA 0.735 56.881 56.100 0.076 0.000 0.989 880 R CB -0.037 30.303 30.300 0.068 0.000 0.876 880 R HN 0.261 nan 8.270 nan 0.000 0.457 881 A N 1.178 123.961 122.820 -0.062 0.000 1.897 881 A HA -0.106 4.213 4.320 -0.002 0.000 0.215 881 A C 2.012 179.492 177.584 -0.174 0.000 1.181 881 A CA 0.793 52.760 52.037 -0.117 0.000 0.620 881 A CB -0.285 18.639 19.000 -0.127 0.000 0.821 881 A HN 0.195 nan 8.150 nan 0.000 0.443 882 L N -1.146 119.953 121.223 -0.207 0.000 2.093 882 L HA -0.036 4.303 4.340 -0.002 0.000 0.208 882 L C 2.222 178.949 176.870 -0.240 0.000 1.085 882 L CA 1.673 56.364 54.840 -0.248 0.000 0.755 882 L CB -0.505 41.393 42.059 -0.268 0.000 0.904 882 L HN 0.260 nan 8.230 nan 0.000 0.435 883 M N -1.406 118.049 119.600 -0.241 0.000 2.254 883 M HA -0.085 4.394 4.480 -0.002 0.000 0.265 883 M C 2.285 178.484 176.300 -0.168 0.000 1.066 883 M CA 1.130 56.300 55.300 -0.216 0.000 1.123 883 M CB -0.900 31.606 32.600 -0.157 0.000 1.388 883 M HN 0.246 nan 8.290 nan 0.000 0.425 884 S N -0.065 115.551 115.700 -0.140 0.000 2.387 884 S HA -0.126 4.343 4.470 -0.002 0.000 0.226 884 S C 1.784 176.302 174.600 -0.135 0.000 1.026 884 S CA 0.960 59.087 58.200 -0.122 0.000 0.972 884 S CB -0.102 63.034 63.200 -0.105 0.000 0.814 884 S HN 0.511 nan 8.310 nan 0.000 0.477 885 E N 0.848 120.953 120.200 -0.158 0.000 2.051 885 E HA -0.168 4.181 4.350 -0.002 0.000 0.192 885 E C 2.102 178.607 176.600 -0.159 0.000 0.991 885 E CA 0.975 57.280 56.400 -0.159 0.000 0.799 885 E CB -0.149 29.441 29.700 -0.182 0.000 0.748 885 E HN 0.328 nan 8.360 nan 0.000 0.449 886 L N 1.533 122.646 121.223 -0.182 0.000 1.994 886 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 886 L C 2.204 178.953 176.870 -0.203 0.000 1.071 886 L CA 1.956 56.672 54.840 -0.207 0.000 0.745 886 L CB -0.481 41.432 42.059 -0.244 0.000 0.892 886 L HN -0.063 nan 8.230 nan 0.000 0.431 887 K N -0.215 120.087 120.400 -0.164 0.000 2.074 887 K HA -0.124 4.195 4.320 -0.002 0.000 0.209 887 K C 1.983 178.536 176.600 -0.079 0.000 1.048 887 K CA 2.141 58.363 56.287 -0.109 0.000 0.926 887 K CB -0.368 32.077 32.500 -0.092 0.000 0.713 887 K HN 0.452 nan 8.250 nan 0.000 0.444 888 I N 0.113 120.634 120.570 -0.081 0.000 2.353 888 I HA -0.231 3.938 4.170 -0.002 0.000 0.248 888 I C 1.833 177.940 176.117 -0.015 0.000 1.119 888 I CA 0.878 62.162 61.300 -0.027 0.000 1.417 888 I CB -0.203 37.768 38.000 -0.047 0.000 1.078 888 I HN 0.102 nan 8.210 nan 0.000 0.421 889 L N 0.438 121.608 121.223 -0.089 0.000 2.141 889 L HA -0.180 4.159 4.340 -0.002 0.000 0.209 889 L C 2.437 179.216 176.870 -0.152 0.000 1.094 889 L CA 1.304 56.083 54.840 -0.101 0.000 0.763 889 L CB -0.323 41.649 42.059 -0.146 0.000 0.908 889 L HN 0.233 nan 8.230 nan 0.000 0.437 890 I N -1.195 119.227 120.570 -0.246 0.000 2.406 890 I HA -0.258 3.910 4.170 -0.002 0.000 0.249 890 I C 2.574 178.672 176.117 -0.032 0.000 1.122 890 I CA 0.904 62.013 61.300 -0.319 0.000 1.431 890 I CB -0.274 37.470 38.000 -0.427 0.000 1.087 890 I HN 0.266 nan 8.210 nan 0.000 0.424 891 H N 1.313 120.339 119.070 -0.073 0.000 2.326 891 H HA -0.093 4.462 4.556 -0.002 0.000 0.301 891 H C 2.144 177.473 175.328 0.003 0.000 1.081 891 H CA 1.792 57.828 56.048 -0.021 0.000 1.334 891 H CB -0.070 29.670 29.762 -0.036 0.000 1.385 891 H HN 0.180 nan 8.280 nan 0.000 0.504 892 I N -0.154 120.388 120.570 -0.046 0.000 2.286 892 I HA -0.098 4.070 4.170 -0.002 0.000 0.248 892 I C 1.451 177.626 176.117 0.097 0.000 1.115 892 I CA 1.037 62.300 61.300 -0.062 0.000 1.392 892 I CB -0.448 37.592 38.000 0.065 0.000 1.065 892 I HN 0.675 nan 8.210 nan 0.000 0.418 893 G N -0.290 108.600 108.800 0.150 0.000 2.627 893 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.214 893 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.214 893 G C -0.470 174.609 174.900 0.300 0.000 1.331 893 G CA -0.284 44.964 45.100 0.247 0.000 0.891 893 G HN 0.416 nan 8.290 nan 0.000 0.539 894 H N 0.953 120.120 119.070 0.160 0.000 2.473 894 H HA 0.645 5.200 4.556 -0.002 0.000 0.327 894 H C -0.901 174.314 175.328 -0.189 0.000 1.105 894 H CA -0.053 56.006 56.048 0.018 0.000 1.280 894 H CB 1.142 30.917 29.762 0.022 0.000 1.450 894 H HN 0.768 nan 8.280 nan 0.000 0.492 895 H N 5.874 124.272 119.070 -1.121 0.000 2.856 895 H HA 0.014 4.569 4.556 -0.002 0.000 0.355 895 H C 0.194 174.961 175.328 -0.936 0.000 1.079 895 H CA -0.636 54.729 56.048 -1.139 0.000 1.240 895 H CB 1.724 30.414 29.762 -1.786 0.000 1.701 895 H HN 0.580 nan 8.280 nan 0.000 0.527 896 L N 4.528 125.194 121.223 -0.929 0.000 2.129 896 L HA -0.153 4.185 4.340 -0.002 0.000 0.212 896 L C 0.225 176.966 176.870 -0.215 0.000 1.087 896 L CA 2.009 56.577 54.840 -0.453 0.000 0.757 896 L CB -0.518 41.342 42.059 -0.333 0.000 0.896 896 L HN 0.583 nan 8.230 nan 0.000 0.434 897 N N -1.630 117.082 118.700 0.020 0.000 2.320 897 N HA 0.251 4.990 4.740 -0.002 0.000 0.237 897 N C -1.227 174.262 175.510 -0.035 0.000 1.129 897 N CA -0.094 52.980 53.050 0.040 0.000 0.854 897 N CB 0.741 39.274 38.487 0.077 0.000 1.083 897 N HN 0.054 nan 8.380 nan 0.000 0.504 898 V N 0.579 120.435 119.914 -0.096 0.000 2.686 898 V HA 0.238 4.357 4.120 -0.002 0.000 0.306 898 V C 0.191 176.227 176.094 -0.098 0.000 1.065 898 V CA -1.108 61.133 62.300 -0.099 0.000 0.894 898 V CB 2.217 33.970 31.823 -0.117 0.000 1.004 898 V HN -0.183 nan 8.190 nan 0.000 0.424 899 V N 4.974 124.851 119.914 -0.061 0.000 2.644 899 V HA -0.068 4.051 4.120 -0.002 0.000 0.303 899 V C 0.673 176.746 176.094 -0.035 0.000 1.058 899 V CA 0.457 62.725 62.300 -0.053 0.000 1.228 899 V CB -0.252 31.535 31.823 -0.061 0.000 0.861 899 V HN 0.854 nan 8.190 nan 0.000 0.484 900 N N 4.047 122.745 118.700 -0.005 0.000 2.488 900 N HA 0.275 5.014 4.740 -0.002 0.000 0.274 900 N C -0.384 175.170 175.510 0.074 0.000 1.111 900 N CA -0.522 52.566 53.050 0.062 0.000 0.974 900 N CB 1.492 40.065 38.487 0.142 0.000 1.089 900 N HN 0.557 nan 8.380 nan 0.000 0.465 901 L N 2.701 123.985 121.223 0.102 0.000 2.349 901 L HA 0.212 4.551 4.340 -0.002 0.000 0.275 901 L C 0.701 177.740 176.870 0.281 0.000 1.115 901 L CA 0.283 55.188 54.840 0.108 0.000 0.820 901 L CB 0.508 42.545 42.059 -0.037 0.000 1.135 901 L HN 0.561 nan 8.230 nan 0.000 0.445 902 L N 4.023 125.373 121.223 0.212 0.000 2.609 902 L HA 0.550 4.888 4.340 -0.002 0.000 0.230 902 L C 0.856 177.864 176.870 0.229 0.000 1.064 902 L CA 0.370 55.313 54.840 0.172 0.000 0.873 902 L CB 0.245 42.301 42.059 -0.005 0.000 1.139 902 L HN 0.828 nan 8.230 nan 0.000 0.490 903 G N -0.345 108.612 108.800 0.263 0.000 2.321 903 G HA2 0.622 4.581 3.960 -0.002 0.000 0.296 903 G HA3 0.622 4.581 3.960 -0.002 0.000 0.296 903 G C -2.189 172.854 174.900 0.239 0.000 1.287 903 G CA 0.120 45.416 45.100 0.328 0.000 0.846 903 G HN 0.111 nan 8.290 nan 0.000 0.508 904 A N -1.807 121.188 122.820 0.292 0.000 2.605 904 A HA 0.620 4.939 4.320 -0.002 0.000 0.294 904 A C -1.127 176.598 177.584 0.235 0.000 1.062 904 A CA -0.175 51.981 52.037 0.197 0.000 0.682 904 A CB 1.000 20.065 19.000 0.108 0.000 1.278 904 A HN 1.724 nan 8.150 nan 0.000 0.410 905 C N 2.231 121.622 119.300 0.152 0.000 2.258 905 C HA 0.604 5.063 4.460 -0.002 0.000 0.321 905 C C 1.574 176.609 174.990 0.074 0.000 1.168 905 C CA 0.332 59.434 59.018 0.141 0.000 1.531 905 C CB -0.580 27.237 27.740 0.129 0.000 2.095 905 C HN 0.993 nan 8.230 nan 0.000 0.449 906 T N -1.301 113.305 114.554 0.087 0.000 2.955 906 T HA 0.156 4.505 4.350 -0.002 0.000 0.251 906 T C 0.513 175.263 174.700 0.084 0.000 1.002 906 T CA -0.005 62.116 62.100 0.034 0.000 0.970 906 T CB 0.133 68.944 68.868 -0.095 0.000 1.091 906 T HN 0.538 nan 8.240 nan 0.000 0.495 907 K N 2.423 122.890 120.400 0.112 0.000 2.219 907 K HA 0.381 4.700 4.320 -0.002 0.000 0.258 907 K C -2.515 174.127 176.600 0.071 0.000 1.008 907 K CA -1.668 54.677 56.287 0.097 0.000 0.928 907 K CB 0.021 32.579 32.500 0.097 0.000 0.983 907 K HN 0.145 nan 8.250 nan 0.000 0.484 908 P HA -0.083 nan 4.420 nan 0.000 0.267 908 P C 0.518 177.841 177.300 0.038 0.000 1.201 908 P CA 0.705 63.832 63.100 0.045 0.000 0.775 908 P CB 0.437 32.159 31.700 0.036 0.000 0.854 909 G N -0.290 108.530 108.800 0.032 0.000 2.480 909 G HA2 0.121 4.080 3.960 -0.002 0.000 0.193 909 G HA3 0.121 4.080 3.960 -0.002 0.000 0.193 909 G C 0.220 175.137 174.900 0.028 0.000 1.004 909 G CA -0.059 45.057 45.100 0.026 0.000 0.696 909 G HN 0.969 nan 8.290 nan 0.000 0.478 910 G N -0.305 108.517 108.800 0.037 0.000 2.619 910 G HA2 0.776 4.734 3.960 -0.002 0.000 0.305 910 G HA3 0.776 4.734 3.960 -0.002 0.000 0.305 910 G C -3.006 171.923 174.900 0.048 0.000 1.330 910 G CA 0.116 45.239 45.100 0.038 0.000 0.789 910 G HN 0.416 nan 8.290 nan 0.000 0.487 911 P HA 0.399 nan 4.420 nan 0.000 0.274 911 P C -0.698 176.630 177.300 0.046 0.000 1.256 911 P CA -0.498 62.634 63.100 0.053 0.000 0.795 911 P CB 1.365 33.092 31.700 0.045 0.000 1.038 912 L N 1.596 122.836 121.223 0.028 0.000 2.360 912 L HA 0.311 4.650 4.340 -0.002 0.000 0.276 912 L C -0.135 176.717 176.870 -0.031 0.000 1.121 912 L CA 0.539 55.359 54.840 -0.033 0.000 0.845 912 L CB -0.378 41.576 42.059 -0.174 0.000 1.143 912 L HN 0.314 nan 8.230 nan 0.000 0.452 913 M N 5.016 124.608 119.600 -0.014 0.000 2.386 913 M HA 0.488 4.966 4.480 -0.002 0.000 0.293 913 M C -1.222 175.073 176.300 -0.008 0.000 1.120 913 M CA -0.665 54.638 55.300 0.005 0.000 0.909 913 M CB 2.301 34.930 32.600 0.049 0.000 1.661 913 M HN 0.200 nan 8.290 nan 0.000 0.452 914 V N 4.307 124.205 119.914 -0.026 0.000 2.417 914 V HA 0.566 4.685 4.120 -0.002 0.000 0.291 914 V C -0.456 175.626 176.094 -0.019 0.000 1.024 914 V CA -0.555 61.721 62.300 -0.039 0.000 0.861 914 V CB 1.758 33.529 31.823 -0.087 0.000 0.985 914 V HN 0.697 nan 8.190 nan 0.000 0.436 915 I N 6.067 126.634 120.570 -0.005 0.000 2.378 915 I HA 0.706 4.875 4.170 -0.002 0.000 0.291 915 I C -0.181 175.929 176.117 -0.011 0.000 0.992 915 I CA -0.764 60.525 61.300 -0.018 0.000 1.154 915 I CB 1.766 39.731 38.000 -0.059 0.000 1.315 915 I HN 0.524 nan 8.210 nan 0.000 0.448 916 V N 1.510 121.416 119.914 -0.013 0.000 3.158 916 V HA 0.560 4.679 4.120 -0.002 0.000 0.311 916 V C -0.312 175.793 176.094 0.019 0.000 1.181 916 V CA -1.029 61.271 62.300 0.001 0.000 1.054 916 V CB 1.711 33.520 31.823 -0.023 0.000 1.085 916 V HN 0.725 nan 8.190 nan 0.000 0.446 917 E N 0.935 121.151 120.200 0.027 0.000 2.415 917 E HA 0.214 4.563 4.350 -0.002 0.000 0.262 917 E C -1.217 175.434 176.600 0.084 0.000 1.038 917 E CA 0.023 56.452 56.400 0.049 0.000 0.921 917 E CB 0.660 30.379 29.700 0.031 0.000 0.950 917 E HN 0.587 nan 8.360 nan 0.000 0.438 918 F N 2.820 122.742 119.950 -0.047 0.000 2.411 918 F HA 0.226 4.752 4.527 -0.001 0.000 0.355 918 F C -0.591 175.179 175.800 -0.050 0.000 1.117 918 F CA -1.281 56.688 58.000 -0.052 0.000 1.139 918 F CB 0.588 39.557 39.000 -0.051 0.000 1.120 918 F HN 0.356 nan 8.300 nan 0.000 0.493 919 C N 8.330 127.237 119.300 -0.656 0.000 2.168 919 C HA 0.193 4.652 4.460 -0.002 0.000 0.333 919 C C 1.873 176.322 174.990 -0.901 0.000 1.106 919 C CA -0.800 57.894 59.018 -0.539 0.000 1.574 919 C CB -0.593 26.979 27.740 -0.280 0.000 2.055 919 C HN 1.074 nan 8.230 nan 0.000 0.473 920 K N 1.878 121.762 120.400 -0.860 0.000 2.089 920 K HA -0.186 4.132 4.320 -0.002 0.000 0.210 920 K C 0.984 177.199 176.600 -0.641 0.000 1.048 920 K CA 2.046 57.860 56.287 -0.788 0.000 0.926 920 K CB -0.108 32.001 32.500 -0.652 0.000 0.714 920 K HN 0.719 nan 8.250 nan 0.000 0.448 921 F N 0.545 120.370 119.950 -0.208 0.000 2.802 921 F HA 0.144 4.670 4.527 -0.002 0.000 0.300 921 F C 1.409 177.145 175.800 -0.107 0.000 1.168 921 F CA 0.466 58.380 58.000 -0.143 0.000 1.433 921 F CB 0.016 38.877 39.000 -0.231 0.000 1.115 921 F HN 0.330 nan 8.300 nan 0.000 0.582 922 G N 1.002 109.788 108.800 -0.023 0.000 2.725 922 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.220 922 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.220 922 G C -0.514 174.413 174.900 0.046 0.000 1.357 922 G CA -0.553 44.564 45.100 0.029 0.000 0.866 922 G HN 0.627 nan 8.290 nan 0.000 0.548 923 N N -0.289 118.453 118.700 0.070 0.000 2.518 923 N HA 0.368 5.107 4.740 -0.002 0.000 0.266 923 N C 1.424 176.959 175.510 0.043 0.000 1.196 923 N CA 0.021 53.105 53.050 0.056 0.000 0.947 923 N CB 1.109 39.612 38.487 0.027 0.000 1.098 923 N HN 0.917 nan 8.380 nan 0.000 0.450 924 L N 2.323 123.550 121.223 0.005 0.000 2.043 924 L HA -0.189 4.150 4.340 -0.002 0.000 0.212 924 L C 2.324 179.229 176.870 0.058 0.000 1.075 924 L CA 1.814 56.650 54.840 -0.006 0.000 0.752 924 L CB -1.455 40.557 42.059 -0.078 0.000 0.891 924 L HN 0.920 nan 8.230 nan 0.000 0.432 925 S N -1.691 114.041 115.700 0.053 0.000 2.359 925 S HA -0.243 4.226 4.470 -0.002 0.000 0.223 925 S C 1.941 176.569 174.600 0.047 0.000 1.039 925 S CA 2.164 60.401 58.200 0.063 0.000 1.042 925 S CB -0.492 62.756 63.200 0.080 0.000 0.915 925 S HN 0.655 nan 8.310 nan 0.000 0.439 926 T N 0.356 114.940 114.554 0.050 0.000 2.833 926 T HA -0.080 4.269 4.350 -0.002 0.000 0.269 926 T C 1.439 176.174 174.700 0.058 0.000 1.054 926 T CA 1.489 63.615 62.100 0.043 0.000 1.135 926 T CB -0.487 68.407 68.868 0.043 0.000 0.869 926 T HN 0.608 nan 8.240 nan 0.000 0.466 927 Y N 1.781 122.062 120.300 -0.032 0.000 2.163 927 Y HA -0.013 4.536 4.550 -0.002 0.000 0.288 927 Y C 1.946 177.807 175.900 -0.065 0.000 1.136 927 Y CA 1.034 59.109 58.100 -0.042 0.000 1.147 927 Y CB -0.515 37.905 38.460 -0.066 0.000 0.987 927 Y HN 0.118 nan 8.280 nan 0.000 0.509 928 L N -0.369 120.777 121.223 -0.128 0.000 2.083 928 L HA -0.193 4.146 4.340 -0.002 0.000 0.209 928 L C 2.578 179.302 176.870 -0.244 0.000 1.083 928 L CA 1.500 56.205 54.840 -0.225 0.000 0.752 928 L CB -0.506 41.489 42.059 -0.106 0.000 0.899 928 L HN 0.084 nan 8.230 nan 0.000 0.433 929 R N 0.356 120.764 120.500 -0.152 0.000 2.120 929 R HA -0.155 4.184 4.340 -0.002 0.000 0.234 929 R C 2.594 178.799 176.300 -0.158 0.000 1.123 929 R CA 1.526 57.553 56.100 -0.123 0.000 0.975 929 R CB -0.203 30.064 30.300 -0.056 0.000 0.866 929 R HN 0.444 nan 8.270 nan 0.000 0.446 930 S N -0.318 115.261 115.700 -0.201 0.000 2.489 930 S HA -0.013 4.456 4.470 -0.002 0.000 0.228 930 S C 0.989 175.419 174.600 -0.284 0.000 0.995 930 S CA 0.563 58.637 58.200 -0.210 0.000 0.934 930 S CB 0.125 63.211 63.200 -0.191 0.000 0.771 930 S HN 0.200 nan 8.310 nan 0.000 0.522 931 K N 0.840 121.008 120.400 -0.386 0.000 2.493 931 K HA 0.292 4.611 4.320 -0.002 0.000 0.207 931 K C 1.125 177.530 176.600 -0.325 0.000 1.033 931 K CA -0.289 55.759 56.287 -0.398 0.000 1.161 931 K CB 0.173 32.371 32.500 -0.503 0.000 0.873 931 K HN 0.389 nan 8.250 nan 0.000 0.491 932 R N 0.771 121.116 120.500 -0.258 0.000 2.193 932 R HA -0.013 4.325 4.340 -0.002 0.000 0.229 932 R C 1.018 177.238 176.300 -0.133 0.000 1.110 932 R CA 0.830 56.803 56.100 -0.210 0.000 0.988 932 R CB 0.027 30.246 30.300 -0.136 0.000 0.871 932 R HN 0.199 nan 8.270 nan 0.000 0.458 933 N N 0.521 119.128 118.700 -0.154 0.000 2.236 933 N HA -0.009 4.730 4.740 -0.002 0.000 0.196 933 N C -0.200 175.157 175.510 -0.255 0.000 1.114 933 N CA 0.428 53.411 53.050 -0.112 0.000 0.859 933 N CB 0.780 39.225 38.487 -0.069 0.000 0.982 933 N HN 0.279 nan 8.380 nan 0.000 0.493 934 E N 0.231 120.133 120.200 -0.496 0.000 2.947 934 E HA 0.150 4.499 4.350 -0.002 0.000 0.229 934 E C -1.224 174.736 176.600 -1.067 0.000 1.158 934 E CA -0.309 55.325 56.400 -1.277 0.000 1.441 934 E CB 0.269 29.367 29.700 -1.002 0.000 1.414 934 E HN 0.068 nan 8.360 nan 0.000 0.432 935 F N 0.755 120.356 119.950 -0.582 0.000 2.540 935 F HA 0.574 5.100 4.527 -0.002 0.000 0.317 935 F C -1.369 174.474 175.800 0.071 0.000 1.104 935 F CA -1.067 56.800 58.000 -0.222 0.000 0.913 935 F CB 1.468 40.322 39.000 -0.243 0.000 1.170 935 F HN -0.145 nan 8.300 nan 0.000 0.450 936 V N 8.354 127.740 119.914 -0.880 0.000 2.932 936 V HA 0.445 4.564 4.120 -0.002 0.000 0.307 936 V C -1.993 173.432 176.094 -1.115 0.000 1.147 936 V CA -1.919 59.968 62.300 -0.689 0.000 0.951 936 V CB 2.725 34.215 31.823 -0.556 0.000 1.031 936 V HN 0.678 nan 8.190 nan 0.000 0.426 937 P HA -0.072 nan 4.420 nan 0.000 0.216 937 P C -0.380 176.866 177.300 -0.090 0.000 1.150 937 P CA 1.630 64.592 63.100 -0.230 0.000 0.837 937 P CB 0.002 31.762 31.700 0.100 0.000 0.786 938 Y N -3.849 116.301 120.300 -0.250 0.000 2.689 938 Y HA 0.652 5.201 4.550 -0.002 0.000 0.333 938 Y C -0.413 175.325 175.900 -0.271 0.000 1.208 938 Y CA -1.557 56.448 58.100 -0.157 0.000 1.055 938 Y CB 0.592 39.062 38.460 0.018 0.000 1.304 938 Y HN -0.374 nan 8.280 nan 0.000 0.455 991 A N 2.990 125.849 122.820 0.066 0.000 2.531 991 A HA 0.626 4.945 4.320 -0.002 0.000 0.236 991 A C -1.542 176.052 177.584 0.018 0.000 1.062 991 A CA -0.315 51.750 52.037 0.046 0.000 0.760 991 A CB -0.402 18.582 19.000 -0.025 0.000 0.995 991 A HN 0.994 nan 8.150 nan 0.000 0.501 992 P HA 0.131 nan 4.420 nan 0.000 0.277 992 P C 0.196 177.442 177.300 -0.091 0.000 1.354 992 P CA -0.185 62.883 63.100 -0.053 0.000 0.891 992 P CB 0.870 32.515 31.700 -0.092 0.000 1.058 993 E N 2.305 122.529 120.200 0.040 0.000 2.444 993 E HA -0.234 4.115 4.350 -0.002 0.000 0.204 993 E C 0.567 177.138 176.600 -0.048 0.000 1.049 993 E CA 0.899 57.362 56.400 0.104 0.000 0.872 993 E CB 0.094 29.897 29.700 0.171 0.000 0.791 993 E HN 0.334 nan 8.360 nan 0.000 0.548 994 D N 0.222 120.545 120.400 -0.128 0.000 2.144 994 D HA -0.131 4.508 4.640 -0.002 0.000 0.200 994 D C 1.811 177.933 176.300 -0.298 0.000 0.978 994 D CA 0.678 54.586 54.000 -0.153 0.000 0.833 994 D CB -0.060 40.670 40.800 -0.116 0.000 0.961 994 D HN 0.328 nan 8.370 nan 0.000 0.470 995 L N -0.148 120.748 121.223 -0.545 0.000 2.549 995 L HA -0.154 4.184 4.340 -0.002 0.000 0.230 995 L C 0.670 176.924 176.870 -1.027 0.000 1.162 995 L CA 0.728 55.107 54.840 -0.769 0.000 0.834 995 L CB -0.235 41.232 42.059 -0.986 0.000 0.947 995 L HN 0.095 nan 8.230 nan 0.000 0.452 996 Y N -1.044 118.940 120.300 -0.527 0.000 2.720 996 Y HA 0.221 4.770 4.550 -0.002 0.000 0.268 996 Y C 0.760 176.485 175.900 -0.292 0.000 1.142 996 Y CA -1.406 56.187 58.100 -0.846 0.000 1.193 996 Y CB -0.386 37.732 38.460 -0.570 0.000 1.176 996 Y HN -0.050 nan 8.280 nan 0.000 0.542 997 K N 2.064 122.435 120.400 -0.049 0.000 2.430 997 K HA -0.100 4.219 4.320 -0.002 0.000 0.280 997 K C -0.144 176.591 176.600 0.224 0.000 1.063 997 K CA 0.615 56.953 56.287 0.086 0.000 1.071 997 K CB 0.048 32.578 32.500 0.051 0.000 0.899 997 K HN 0.337 nan 8.250 nan 0.000 0.473 998 D N 2.769 123.285 120.400 0.193 0.000 2.699 998 D HA -0.215 4.424 4.640 -0.002 0.000 0.239 998 D C -1.358 175.077 176.300 0.225 0.000 1.136 998 D CA 0.785 54.890 54.000 0.175 0.000 0.668 998 D CB -1.080 39.800 40.800 0.133 0.000 1.060 998 D HN 0.333 nan 8.370 nan 0.000 0.429 999 F N -0.194 119.724 119.950 -0.053 0.000 2.483 999 F HA 0.543 5.069 4.527 -0.002 0.000 0.329 999 F C 0.862 176.465 175.800 -0.327 0.000 1.064 999 F CA -0.817 57.109 58.000 -0.123 0.000 0.986 999 F CB 1.060 40.024 39.000 -0.061 0.000 1.218 999 F HN -0.121 nan 8.300 nan 0.000 0.484 1000 L N 1.894 122.940 121.223 -0.294 0.000 2.334 1000 L HA 0.529 4.868 4.340 -0.002 0.000 0.277 1000 L C 0.171 176.793 176.870 -0.414 0.000 1.075 1000 L CA -0.354 54.217 54.840 -0.448 0.000 0.804 1000 L CB 1.547 43.508 42.059 -0.163 0.000 1.174 1000 L HN 0.770 nan 8.230 nan 0.000 0.438 1001 T N -1.368 113.046 114.554 -0.234 0.000 2.831 1001 T HA 0.394 4.743 4.350 -0.002 0.000 0.287 1001 T C 0.974 175.720 174.700 0.078 0.000 1.070 1001 T CA -0.880 61.103 62.100 -0.196 0.000 1.010 1001 T CB 1.062 69.934 68.868 0.007 0.000 1.264 1001 T HN 0.402 nan 8.240 nan 0.000 0.532 1002 L N 0.331 121.624 121.223 0.117 0.000 2.083 1002 L HA -0.027 4.312 4.340 -0.002 0.000 0.209 1002 L C 2.972 179.924 176.870 0.137 0.000 1.083 1002 L CA 1.871 56.854 54.840 0.238 0.000 0.752 1002 L CB -0.472 41.742 42.059 0.258 0.000 0.899 1002 L HN 0.917 nan 8.230 nan 0.000 0.433 1003 E N -0.424 119.820 120.200 0.075 0.000 2.085 1003 E HA -0.278 4.071 4.350 -0.002 0.000 0.194 1003 E C 1.968 178.472 176.600 -0.160 0.000 0.994 1003 E CA 1.634 58.011 56.400 -0.038 0.000 0.801 1003 E CB 0.032 29.683 29.700 -0.083 0.000 0.743 1003 E HN 0.550 nan 8.360 nan 0.000 0.453 1004 H N 0.374 119.323 119.070 -0.203 0.000 2.276 1004 H HA -0.069 4.486 4.556 -0.002 0.000 0.301 1004 H C 2.196 177.086 175.328 -0.730 0.000 1.073 1004 H CA 1.789 57.548 56.048 -0.482 0.000 1.311 1004 H CB -0.278 29.254 29.762 -0.382 0.000 1.379 1004 H HN 0.121 nan 8.280 nan 0.000 0.494 1005 L N -0.028 121.029 121.223 -0.276 0.000 2.013 1005 L HA -0.208 4.131 4.340 -0.002 0.000 0.212 1005 L C 2.252 179.027 176.870 -0.158 0.000 1.073 1005 L CA 1.422 56.048 54.840 -0.356 0.000 0.753 1005 L CB -0.554 41.166 42.059 -0.565 0.000 0.890 1005 L HN 0.300 nan 8.230 nan 0.000 0.432 1006 I N -1.069 119.546 120.570 0.074 0.000 2.394 1006 I HA -0.315 3.854 4.170 -0.002 0.000 0.251 1006 I C 2.788 178.992 176.117 0.146 0.000 1.136 1006 I CA 0.820 62.255 61.300 0.226 0.000 1.425 1006 I CB -0.346 37.746 38.000 0.154 0.000 1.079 1006 I HN 0.433 nan 8.210 nan 0.000 0.425 1007 C N 0.374 119.675 119.300 0.002 0.000 2.457 1007 C HA -0.180 4.278 4.460 -0.002 0.000 0.278 1007 C C 2.862 177.977 174.990 0.209 0.000 1.309 1007 C CA 0.567 59.630 59.018 0.075 0.000 1.735 1007 C CB -0.857 26.825 27.740 -0.097 0.000 1.992 1007 C HN 0.456 nan 8.230 nan 0.000 0.493 1008 Y N 1.595 121.975 120.300 0.135 0.000 2.224 1008 Y HA -0.084 4.465 4.550 -0.002 0.000 0.289 1008 Y C 2.872 178.878 175.900 0.176 0.000 1.146 1008 Y CA 1.560 59.727 58.100 0.111 0.000 1.182 1008 Y CB -1.259 37.233 38.460 0.053 0.000 0.983 1008 Y HN 0.326 nan 8.280 nan 0.000 0.524 1009 S N -0.031 115.895 115.700 0.378 0.000 2.368 1009 S HA -0.168 4.300 4.470 -0.002 0.000 0.224 1009 S C 1.857 176.772 174.600 0.524 0.000 1.029 1009 S CA 1.101 59.556 58.200 0.425 0.000 0.988 1009 S CB -0.797 62.658 63.200 0.425 0.000 0.838 1009 S HN 0.416 nan 8.310 nan 0.000 0.462 1010 F N 2.656 122.762 119.950 0.261 0.000 2.095 1010 F HA -0.163 4.363 4.527 -0.002 0.000 0.298 1010 F C 2.343 178.251 175.800 0.181 0.000 1.104 1010 F CA 1.558 59.677 58.000 0.199 0.000 1.232 1010 F CB -0.862 38.211 39.000 0.122 0.000 0.987 1010 F HN 0.197 nan 8.300 nan 0.000 0.475 1011 Q N -0.451 119.418 119.800 0.115 0.000 2.084 1011 Q HA -0.153 4.186 4.340 -0.002 0.000 0.202 1011 Q C 2.297 178.308 176.000 0.019 0.000 0.978 1011 Q CA 1.915 57.703 55.803 -0.025 0.000 0.844 1011 Q CB -0.453 28.335 28.738 0.083 0.000 0.898 1011 Q HN 0.350 nan 8.270 nan 0.000 0.426 1012 V N 0.920 120.926 119.914 0.154 0.000 2.427 1012 V HA -0.245 3.873 4.120 -0.002 0.000 0.248 1012 V C 2.240 178.375 176.094 0.069 0.000 1.051 1012 V CA 1.679 64.074 62.300 0.158 0.000 1.048 1012 V CB -0.932 31.081 31.823 0.317 0.000 0.666 1012 V HN 0.369 nan 8.190 nan 0.000 0.456 1013 A N -0.356 122.535 122.820 0.120 0.000 1.933 1013 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 1013 A C 2.330 179.795 177.584 -0.198 0.000 1.175 1013 A CA 1.755 53.702 52.037 -0.150 0.000 0.628 1013 A CB -0.390 18.617 19.000 0.011 0.000 0.814 1013 A HN 0.504 nan 8.150 nan 0.000 0.444 1014 K N -0.904 119.381 120.400 -0.191 0.000 2.097 1014 K HA -0.095 4.223 4.320 -0.002 0.000 0.205 1014 K C 2.089 178.509 176.600 -0.300 0.000 1.050 1014 K CA 1.054 57.218 56.287 -0.206 0.000 0.938 1014 K CB -0.373 31.987 32.500 -0.234 0.000 0.718 1014 K HN 0.481 nan 8.250 nan 0.000 0.442 1015 G N 0.761 109.368 108.800 -0.321 0.000 2.422 1015 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.218 1015 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.218 1015 G C 1.419 176.112 174.900 -0.345 0.000 1.140 1015 G CA 0.363 45.190 45.100 -0.455 0.000 0.775 1015 G HN 0.069 nan 8.290 nan 0.000 0.545 1016 M N 0.417 119.750 119.600 -0.445 0.000 2.288 1016 M HA 0.088 4.567 4.480 -0.002 0.000 0.266 1016 M C 2.176 178.106 176.300 -0.616 0.000 1.072 1016 M CA 0.722 55.574 55.300 -0.746 0.000 1.132 1016 M CB -0.807 30.824 32.600 -1.615 0.000 1.386 1016 M HN 0.454 nan 8.290 nan 0.000 0.432 1017 E N -0.128 119.847 120.200 -0.375 0.000 2.077 1017 E HA -0.228 4.120 4.350 -0.002 0.000 0.193 1017 E C 1.992 178.541 176.600 -0.085 0.000 0.989 1017 E CA 1.130 57.465 56.400 -0.108 0.000 0.800 1017 E CB -0.170 29.517 29.700 -0.022 0.000 0.746 1017 E HN 0.335 nan 8.360 nan 0.000 0.452 1018 F N 1.349 121.122 119.950 -0.296 0.000 2.069 1018 F HA -0.203 4.323 4.527 -0.002 0.000 0.298 1018 F C 1.969 177.655 175.800 -0.190 0.000 1.113 1018 F CA 1.595 59.431 58.000 -0.274 0.000 1.214 1018 F CB -0.258 38.397 39.000 -0.575 0.000 0.978 1018 F HN 0.010 nan 8.300 nan 0.000 0.474 1019 L N -0.271 120.872 121.223 -0.132 0.000 2.056 1019 L HA -0.165 4.173 4.340 -0.002 0.000 0.207 1019 L C 2.756 179.544 176.870 -0.136 0.000 1.078 1019 L CA 1.111 55.863 54.840 -0.147 0.000 0.749 1019 L CB -1.118 40.915 42.059 -0.044 0.000 0.901 1019 L HN 0.265 nan 8.230 nan 0.000 0.433 1020 A N -0.864 121.897 122.820 -0.099 0.000 1.969 1020 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 1020 A C 2.464 180.030 177.584 -0.029 0.000 1.169 1020 A CA 1.793 53.835 52.037 0.007 0.000 0.635 1020 A CB -0.459 18.630 19.000 0.148 0.000 0.810 1020 A HN 0.359 nan 8.150 nan 0.000 0.445 1021 S N -0.600 115.042 115.700 -0.097 0.000 2.419 1021 S HA -0.084 4.385 4.470 -0.002 0.000 0.233 1021 S C 1.674 176.192 174.600 -0.138 0.000 1.016 1021 S CA 1.258 59.393 58.200 -0.108 0.000 0.974 1021 S CB -0.179 62.933 63.200 -0.146 0.000 0.786 1021 S HN 0.533 nan 8.310 nan 0.000 0.492 1022 R N 0.838 121.220 120.500 -0.198 0.000 2.391 1022 R HA 0.271 4.610 4.340 -0.002 0.000 0.249 1022 R C 0.247 176.515 176.300 -0.053 0.000 0.957 1022 R CA 0.033 56.039 56.100 -0.157 0.000 1.093 1022 R CB -0.235 29.917 30.300 -0.246 0.000 1.156 1022 R HN 0.213 nan 8.270 nan 0.000 0.526 1023 K N -1.541 118.840 120.400 -0.032 0.000 3.274 1023 K HA -0.205 4.113 4.320 -0.002 0.000 0.300 1023 K C -0.787 175.820 176.600 0.013 0.000 1.230 1023 K CA 0.776 57.066 56.287 0.005 0.000 0.884 1023 K CB -2.360 30.146 32.500 0.011 0.000 1.242 1023 K HN 0.233 nan 8.250 nan 0.000 0.467 1024 C N 1.309 120.608 119.300 -0.001 0.000 2.325 1024 C HA 0.446 4.905 4.460 -0.002 0.000 0.347 1024 C C 0.834 175.855 174.990 0.052 0.000 1.263 1024 C CA -0.833 58.191 59.018 0.010 0.000 1.806 1024 C CB -0.508 27.224 27.740 -0.013 0.000 2.405 1024 C HN 0.225 nan 8.230 nan 0.000 0.537 1025 I N 4.361 124.971 120.570 0.067 0.000 2.321 1025 I HA 0.151 4.319 4.170 -0.002 0.000 0.291 1025 I C 1.570 177.759 176.117 0.121 0.000 0.998 1025 I CA -0.256 61.124 61.300 0.133 0.000 1.227 1025 I CB 0.679 38.768 38.000 0.147 0.000 1.368 1025 I HN 0.785 nan 8.210 nan 0.000 0.466 1026 H N 7.320 126.451 119.070 0.103 0.000 2.326 1026 H HA -0.044 4.511 4.556 -0.002 0.000 0.301 1026 H C 1.189 176.581 175.328 0.106 0.000 1.081 1026 H CA 1.940 58.038 56.048 0.084 0.000 1.334 1026 H CB 0.426 30.242 29.762 0.089 0.000 1.385 1026 H HN 0.659 nan 8.280 nan 0.000 0.504 1027 R N -1.071 119.646 120.500 0.361 0.000 3.746 1027 R HA -0.189 4.150 4.340 -0.002 0.000 0.465 1027 R C -0.245 176.303 176.300 0.413 0.000 0.725 1027 R CA 1.429 57.750 56.100 0.368 0.000 1.545 1027 R CB -1.422 28.921 30.300 0.072 0.000 2.197 1027 R HN 0.346 nan 8.270 nan 0.000 0.438 1028 D N 0.012 120.771 120.400 0.598 0.000 2.940 1028 D HA 0.169 4.808 4.640 -0.002 0.000 0.366 1028 D C -1.125 175.313 176.300 0.229 0.000 1.446 1028 D CA -0.415 53.825 54.000 0.400 0.000 0.780 1028 D CB 0.429 41.395 40.800 0.277 0.000 1.206 1028 D HN 0.001 nan 8.370 nan 0.000 0.454 1029 L N 1.706 123.013 121.223 0.140 0.000 2.477 1029 L HA 0.572 4.911 4.340 -0.002 0.000 0.272 1029 L C -0.267 176.629 176.870 0.044 0.000 1.157 1029 L CA 0.395 55.187 54.840 -0.080 0.000 0.889 1029 L CB 0.104 42.234 42.059 0.118 0.000 1.158 1029 L HN 0.249 nan 8.230 nan 0.000 0.473 1030 A N 3.824 126.609 122.820 -0.057 0.000 2.583 1030 A HA 0.638 4.956 4.320 -0.002 0.000 0.292 1030 A C 0.492 178.062 177.584 -0.023 0.000 1.045 1030 A CA -0.165 51.813 52.037 -0.098 0.000 0.672 1030 A CB 0.013 18.530 19.000 -0.804 0.000 1.283 1030 A HN 1.003 nan 8.150 nan 0.000 0.419 1031 A N 0.783 123.663 122.820 0.101 0.000 1.986 1031 A HA -0.186 4.133 4.320 -0.002 0.000 0.220 1031 A C 1.938 179.536 177.584 0.023 0.000 1.171 1031 A CA 2.241 54.332 52.037 0.090 0.000 0.640 1031 A CB -0.612 18.486 19.000 0.164 0.000 0.811 1031 A HN 1.254 nan 8.150 nan 0.000 0.451 1032 R N -0.994 119.480 120.500 -0.044 0.000 2.237 1032 R HA -0.001 4.338 4.340 -0.002 0.000 0.219 1032 R C 0.379 176.679 176.300 -0.001 0.000 1.080 1032 R CA 1.457 57.515 56.100 -0.070 0.000 0.995 1032 R CB -0.346 29.856 30.300 -0.163 0.000 0.875 1032 R HN 0.348 nan 8.270 nan 0.000 0.462 1033 N N 0.554 119.266 118.700 0.020 0.000 2.238 1033 N HA 0.159 4.898 4.740 -0.002 0.000 0.222 1033 N C -0.802 174.756 175.510 0.081 0.000 1.133 1033 N CA 0.043 53.164 53.050 0.118 0.000 0.854 1033 N CB 0.669 39.215 38.487 0.098 0.000 1.041 1033 N HN 0.132 nan 8.380 nan 0.000 0.510 1034 I N 1.652 122.253 120.570 0.052 0.000 2.433 1034 I HA 0.408 4.576 4.170 -0.002 0.000 0.292 1034 I C -0.006 176.117 176.117 0.010 0.000 1.001 1034 I CA -0.626 60.683 61.300 0.015 0.000 1.119 1034 I CB 1.798 39.795 38.000 -0.005 0.000 1.289 1034 I HN -0.237 nan 8.210 nan 0.000 0.438 1035 L N 5.576 126.788 121.223 -0.018 0.000 2.346 1035 L HA 0.517 4.856 4.340 -0.002 0.000 0.274 1035 L C -0.567 176.242 176.870 -0.101 0.000 1.007 1035 L CA -1.037 53.780 54.840 -0.038 0.000 0.818 1035 L CB 2.298 44.334 42.059 -0.039 0.000 1.284 1035 L HN 0.294 nan 8.230 nan 0.000 0.424 1036 L N 1.648 122.795 121.223 -0.126 0.000 2.276 1036 L HA 0.448 4.787 4.340 -0.002 0.000 0.286 1036 L C 0.202 177.067 176.870 -0.009 0.000 1.061 1036 L CA 0.842 55.568 54.840 -0.190 0.000 0.807 1036 L CB 1.404 43.215 42.059 -0.415 0.000 1.177 1036 L HN 0.672 nan 8.230 nan 0.000 0.429 1037 S N 2.586 118.282 115.700 -0.007 0.000 2.561 1037 S HA 0.496 4.965 4.470 -0.002 0.000 0.282 1037 S C -0.372 174.343 174.600 0.192 0.000 1.123 1037 S CA -0.616 57.645 58.200 0.100 0.000 1.011 1037 S CB 0.563 63.775 63.200 0.020 0.000 1.244 1037 S HN 0.689 nan 8.310 nan 0.000 0.503 1038 E N 1.554 121.857 120.200 0.172 0.000 2.331 1038 E HA 0.233 4.582 4.350 -0.002 0.000 0.272 1038 E C -0.603 176.033 176.600 0.060 0.000 1.036 1038 E CA -0.019 56.486 56.400 0.175 0.000 0.864 1038 E CB 0.767 30.558 29.700 0.150 0.000 1.035 1038 E HN 0.542 nan 8.360 nan 0.000 0.408 1039 K N 2.188 122.603 120.400 0.026 0.000 3.150 1039 K HA -0.253 4.066 4.320 -0.002 0.000 0.267 1039 K C -0.706 175.904 176.600 0.016 0.000 1.028 1039 K CA 0.701 56.997 56.287 0.015 0.000 0.753 1039 K CB -1.693 30.823 32.500 0.028 0.000 1.288 1039 K HN 0.761 nan 8.250 nan 0.000 0.473 1040 N N -1.553 117.147 118.700 -0.000 0.000 2.727 1040 N HA -0.191 4.548 4.740 -0.002 0.000 0.249 1040 N C -0.860 174.718 175.510 0.113 0.000 1.048 1040 N CA 0.926 54.035 53.050 0.097 0.000 0.714 1040 N CB -0.452 38.131 38.487 0.160 0.000 0.959 1040 N HN 0.173 nan 8.380 nan 0.000 0.544 1041 V N 0.819 120.753 119.914 0.032 0.000 2.370 1041 V HA 0.508 4.627 4.120 -0.002 0.000 0.283 1041 V C 0.611 176.695 176.094 -0.016 0.000 1.023 1041 V CA -0.871 61.446 62.300 0.028 0.000 0.857 1041 V CB 1.537 33.366 31.823 0.010 0.000 0.985 1041 V HN 0.146 nan 8.190 nan 0.000 0.443 1042 V N 2.996 122.908 119.914 -0.003 0.000 2.612 1042 V HA 0.723 4.842 4.120 -0.002 0.000 0.301 1042 V C -0.415 175.657 176.094 -0.037 0.000 1.046 1042 V CA -0.951 61.313 62.300 -0.060 0.000 0.946 1042 V CB 1.500 33.278 31.823 -0.075 0.000 1.003 1042 V HN 0.838 nan 8.190 nan 0.000 0.459 1043 K N 3.587 123.957 120.400 -0.050 0.000 2.427 1043 K HA 0.635 4.954 4.320 -0.002 0.000 0.252 1043 K C -1.164 175.417 176.600 -0.033 0.000 0.931 1043 K CA -0.656 55.605 56.287 -0.044 0.000 0.793 1043 K CB 2.716 35.184 32.500 -0.054 0.000 1.211 1043 K HN 0.655 nan 8.250 nan 0.000 0.426 1044 I N 3.220 123.773 120.570 -0.029 0.000 2.496 1044 I HA 0.070 4.239 4.170 -0.002 0.000 0.285 1044 I C 0.616 176.744 176.117 0.018 0.000 1.080 1044 I CA -0.055 61.239 61.300 -0.011 0.000 1.404 1044 I CB 0.230 38.218 38.000 -0.020 0.000 1.403 1044 I HN 0.785 nan 8.210 nan 0.000 0.539 1045 C N 3.514 122.849 119.300 0.058 0.000 3.295 1045 C HA 0.785 5.244 4.460 -0.002 0.000 0.370 1045 C C -1.231 173.857 174.990 0.164 0.000 1.974 1045 C CA -0.577 58.468 59.018 0.046 0.000 1.282 1045 C CB 1.911 29.617 27.740 -0.057 0.000 2.380 1045 C HN 0.761 nan 8.230 nan 0.000 0.443 1046 D N -1.024 119.407 120.400 0.051 0.000 2.484 1046 D HA 0.379 5.018 4.640 -0.002 0.000 0.206 1046 D C -0.484 175.834 176.300 0.030 0.000 1.322 1046 D CA -0.466 53.602 54.000 0.112 0.000 0.913 1046 D CB 0.679 41.483 40.800 0.006 0.000 1.559 1046 D HN 0.426 nan 8.370 nan 0.000 0.565 1047 F N 1.262 121.241 119.950 0.048 0.000 2.456 1047 F HA 0.249 4.774 4.527 -0.002 0.000 0.298 1047 F C 1.951 177.828 175.800 0.128 0.000 1.104 1047 F CA 0.853 58.902 58.000 0.082 0.000 1.435 1047 F CB 0.193 39.243 39.000 0.084 0.000 1.078 1047 F HN 0.349 nan 8.300 nan 0.000 0.546 1048 G N -0.336 108.595 108.800 0.219 0.000 2.510 1048 G HA2 0.417 4.376 3.960 -0.002 0.000 0.280 1048 G HA3 0.417 4.376 3.960 -0.002 0.000 0.280 1048 G C -1.285 173.446 174.900 -0.281 0.000 1.386 1048 G CA -0.471 44.692 45.100 0.104 0.000 1.047 1048 G HN -0.085 nan 8.290 nan 0.000 0.527 1049 L N 1.104 122.057 121.223 -0.450 0.000 2.264 1049 L HA 0.605 4.944 4.340 -0.002 0.000 0.287 1049 L C 0.969 177.670 176.870 -0.282 0.000 1.039 1049 L CA -0.224 54.295 54.840 -0.535 0.000 0.829 1049 L CB 0.390 42.043 42.059 -0.676 0.000 1.211 1049 L HN 0.660 nan 8.230 nan 0.000 0.427 1068 P HA 0.178 nan 4.420 nan 0.000 0.232 1068 P C 1.072 178.605 177.300 0.389 0.000 1.738 1068 P CA -0.029 63.269 63.100 0.330 0.000 0.948 1068 P CB -0.002 31.856 31.700 0.263 0.000 1.943 1069 L N 0.170 121.524 121.223 0.219 0.000 2.081 1069 L HA -0.194 4.145 4.340 -0.002 0.000 0.212 1069 L C 2.245 179.209 176.870 0.156 0.000 1.080 1069 L CA 1.619 56.550 54.840 0.152 0.000 0.754 1069 L CB -0.701 41.393 42.059 0.057 0.000 0.893 1069 L HN 0.159 nan 8.230 nan 0.000 0.433 1070 K N -1.060 119.342 120.400 0.004 0.000 2.442 1070 K HA -0.135 4.183 4.320 -0.002 0.000 0.198 1070 K C 1.478 177.971 176.600 -0.179 0.000 1.042 1070 K CA 0.873 57.020 56.287 -0.233 0.000 0.958 1070 K CB 0.023 32.107 32.500 -0.693 0.000 0.766 1070 K HN 0.466 nan 8.250 nan 0.000 0.474 1071 W N -0.018 121.449 121.300 0.278 0.000 2.998 1071 W HA 0.269 4.928 4.660 -0.002 0.000 0.336 1071 W C 0.137 176.859 176.519 0.339 0.000 1.112 1071 W CA -0.458 57.094 57.345 0.345 0.000 1.682 1071 W CB 0.241 29.867 29.460 0.277 0.000 1.065 1071 W HN -0.045 nan 8.180 nan 0.000 0.570 1072 M N 0.916 120.732 119.600 0.359 0.000 2.180 1072 M HA 0.394 4.873 4.480 -0.002 0.000 0.358 1072 M C 0.616 176.759 176.300 -0.262 0.000 1.233 1072 M CA -0.135 55.223 55.300 0.097 0.000 1.114 1072 M CB 1.240 33.865 32.600 0.040 0.000 1.594 1072 M HN -0.259 nan 8.290 nan 0.000 0.467 1073 A N 4.903 127.403 122.820 -0.533 0.000 2.386 1073 A HA 0.337 4.655 4.320 -0.002 0.000 0.248 1073 A C -1.813 175.344 177.584 -0.712 0.000 1.082 1073 A CA -1.304 50.022 52.037 -1.185 0.000 0.789 1073 A CB -0.306 18.270 19.000 -0.707 0.000 1.025 1073 A HN 0.629 nan 8.150 nan 0.000 0.490 1074 P HA -0.241 nan 4.420 nan 0.000 0.216 1074 P C 1.267 178.540 177.300 -0.044 0.000 1.154 1074 P CA 1.840 64.785 63.100 -0.257 0.000 0.865 1074 P CB 0.092 31.621 31.700 -0.286 0.000 0.789 1075 E N -1.230 118.879 120.200 -0.152 0.000 2.274 1075 E HA -0.092 4.257 4.350 -0.002 0.000 0.194 1075 E C 1.219 177.753 176.600 -0.109 0.000 0.996 1075 E CA 1.380 57.736 56.400 -0.074 0.000 0.840 1075 E CB -1.483 28.171 29.700 -0.078 0.000 0.772 1075 E HN 0.194 nan 8.360 nan 0.000 0.491 1076 T N 1.243 115.665 114.554 -0.221 0.000 3.035 1076 T HA 0.182 4.531 4.350 -0.002 0.000 0.259 1076 T C 2.003 176.562 174.700 -0.236 0.000 1.078 1076 T CA 0.393 62.295 62.100 -0.330 0.000 1.132 1076 T CB 0.004 68.564 68.868 -0.515 0.000 0.900 1076 T HN 0.120 nan 8.240 nan 0.000 0.480 1077 I N -0.179 120.255 120.570 -0.226 0.000 2.333 1077 I HA 0.015 4.183 4.170 -0.002 0.000 0.246 1077 I C 1.572 177.431 176.117 -0.431 0.000 1.106 1077 I CA 1.350 62.446 61.300 -0.339 0.000 1.411 1077 I CB -0.104 37.604 38.000 -0.487 0.000 1.082 1077 I HN 0.191 nan 8.210 nan 0.000 0.420 1078 F N 0.039 119.918 119.950 -0.118 0.000 2.505 1078 F HA 0.021 4.547 4.527 -0.002 0.000 0.289 1078 F C 1.625 177.386 175.800 -0.065 0.000 1.101 1078 F CA 0.517 58.465 58.000 -0.086 0.000 1.446 1078 F CB 0.053 38.993 39.000 -0.100 0.000 1.123 1078 F HN -0.017 nan 8.300 nan 0.000 0.564 1079 D N -0.433 120.023 120.400 0.092 0.000 2.398 1079 D HA 0.100 4.738 4.640 -0.002 0.000 0.210 1079 D C 0.670 176.983 176.300 0.023 0.000 1.094 1079 D CA 0.079 54.107 54.000 0.048 0.000 0.839 1079 D CB 0.290 41.108 40.800 0.031 0.000 0.963 1079 D HN -0.069 nan 8.370 nan 0.000 0.506 1080 R N 0.110 120.608 120.500 -0.005 0.000 3.863 1080 R HA -0.161 4.178 4.340 -0.002 0.000 0.313 1080 R C -0.321 176.029 176.300 0.083 0.000 1.202 1080 R CA 0.204 56.327 56.100 0.039 0.000 0.852 1080 R CB -1.956 28.391 30.300 0.079 0.000 1.292 1080 R HN 0.121 nan 8.270 nan 0.000 0.519 1081 V N 0.432 120.336 119.914 -0.018 0.000 2.644 1081 V HA 0.466 4.584 4.120 -0.002 0.000 0.295 1081 V C -0.637 175.393 176.094 -0.106 0.000 1.053 1081 V CA -0.434 61.883 62.300 0.028 0.000 0.987 1081 V CB 0.991 32.820 31.823 0.009 0.000 1.006 1081 V HN 0.205 nan 8.190 nan 0.000 0.472 1082 Y N 4.282 124.604 120.300 0.038 0.000 2.332 1082 Y HA 0.611 5.160 4.550 -0.002 0.000 0.326 1082 Y C 0.509 176.448 175.900 0.065 0.000 0.978 1082 Y CA -0.397 57.738 58.100 0.058 0.000 1.205 1082 Y CB 2.017 40.511 38.460 0.056 0.000 1.131 1082 Y HN 0.825 nan 8.280 nan 0.000 0.462 1083 T N -1.412 113.235 114.554 0.154 0.000 2.831 1083 T HA 0.503 4.852 4.350 -0.002 0.000 0.287 1083 T C 0.867 175.668 174.700 0.169 0.000 1.070 1083 T CA -0.771 61.412 62.100 0.138 0.000 1.010 1083 T CB 0.960 69.879 68.868 0.086 0.000 1.264 1083 T HN 0.465 nan 8.240 nan 0.000 0.532 1084 I N 0.533 121.195 120.570 0.154 0.000 2.394 1084 I HA -0.156 4.013 4.170 -0.002 0.000 0.251 1084 I C 2.515 178.730 176.117 0.163 0.000 1.136 1084 I CA 1.192 62.614 61.300 0.203 0.000 1.425 1084 I CB -0.326 37.780 38.000 0.175 0.000 1.079 1084 I HN 0.622 nan 8.210 nan 0.000 0.425 1085 Q N 0.260 120.120 119.800 0.099 0.000 2.224 1085 Q HA -0.106 4.233 4.340 -0.002 0.000 0.203 1085 Q C 2.357 178.448 176.000 0.153 0.000 0.970 1085 Q CA 1.302 57.150 55.803 0.074 0.000 0.865 1085 Q CB -0.255 28.516 28.738 0.055 0.000 0.922 1085 Q HN 0.356 nan 8.270 nan 0.000 0.445 1086 S N 0.750 116.544 115.700 0.157 0.000 2.355 1086 S HA -0.126 4.343 4.470 -0.002 0.000 0.222 1086 S C 1.232 176.026 174.600 0.323 0.000 1.031 1086 S CA 1.212 59.516 58.200 0.174 0.000 0.993 1086 S CB -0.259 62.974 63.200 0.054 0.000 0.859 1086 S HN 0.364 nan 8.310 nan 0.000 0.453 1087 D N 1.109 121.714 120.400 0.343 0.000 2.178 1087 D HA -0.049 4.590 4.640 -0.002 0.000 0.201 1087 D C 1.880 178.499 176.300 0.531 0.000 0.980 1087 D CA 0.517 54.802 54.000 0.475 0.000 0.842 1087 D CB -0.310 40.811 40.800 0.534 0.000 0.948 1087 D HN 0.169 nan 8.370 nan 0.000 0.472 1088 V N 0.536 120.597 119.914 0.246 0.000 2.427 1088 V HA -0.171 3.948 4.120 -0.002 0.000 0.248 1088 V C 2.115 178.411 176.094 0.336 0.000 1.051 1088 V CA 1.070 63.371 62.300 0.001 0.000 1.048 1088 V CB -0.355 31.311 31.823 -0.260 0.000 0.666 1088 V HN 0.406 nan 8.190 nan 0.000 0.456 1089 W N 0.952 122.399 121.300 0.245 0.000 2.354 1089 W HA -0.201 4.457 4.660 -0.002 0.000 0.315 1089 W C 2.502 179.303 176.519 0.470 0.000 1.206 1089 W CA 2.069 59.634 57.345 0.367 0.000 1.290 1089 W CB -0.579 29.056 29.460 0.291 0.000 1.152 1089 W HN 0.296 nan 8.180 nan 0.000 0.489 1090 S N 0.736 116.898 115.700 0.769 0.000 2.383 1090 S HA -0.239 4.230 4.470 -0.002 0.000 0.229 1090 S C 1.541 176.497 174.600 0.593 0.000 1.030 1090 S CA 1.634 60.254 58.200 0.701 0.000 1.002 1090 S CB -0.965 62.600 63.200 0.608 0.000 0.829 1090 S HN 0.338 nan 8.310 nan 0.000 0.467 1091 F N 2.460 122.662 119.950 0.419 0.000 2.171 1091 F HA -0.026 4.500 4.527 -0.002 0.000 0.300 1091 F C 2.186 178.148 175.800 0.271 0.000 1.090 1091 F CA 1.206 59.423 58.000 0.362 0.000 1.293 1091 F CB -0.902 38.361 39.000 0.437 0.000 1.013 1091 F HN 0.208 nan 8.300 nan 0.000 0.486 1092 G N -0.177 108.736 108.800 0.188 0.000 2.418 1092 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.217 1092 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.217 1092 G C 1.722 176.720 174.900 0.163 0.000 1.158 1092 G CA 1.138 46.155 45.100 -0.140 0.000 0.771 1092 G HN 0.337 nan 8.290 nan 0.000 0.545 1093 V N 0.698 120.903 119.914 0.484 0.000 2.427 1093 V HA -0.099 4.020 4.120 -0.002 0.000 0.248 1093 V C 2.649 179.004 176.094 0.436 0.000 1.051 1093 V CA 1.512 64.106 62.300 0.490 0.000 1.048 1093 V CB -0.345 31.682 31.823 0.340 0.000 0.666 1093 V HN 0.371 nan 8.190 nan 0.000 0.456 1094 L N -0.505 120.931 121.223 0.355 0.000 2.046 1094 L HA -0.148 4.190 4.340 -0.002 0.000 0.208 1094 L C 2.225 179.194 176.870 0.165 0.000 1.077 1094 L CA 1.810 56.812 54.840 0.270 0.000 0.747 1094 L CB -0.513 41.637 42.059 0.152 0.000 0.896 1094 L HN 0.167 nan 8.230 nan 0.000 0.432 1095 L N -1.071 120.152 121.223 -0.001 0.000 2.013 1095 L HA -0.258 4.081 4.340 -0.002 0.000 0.212 1095 L C 2.264 179.318 176.870 0.305 0.000 1.073 1095 L CA 2.245 57.115 54.840 0.050 0.000 0.753 1095 L CB -1.236 40.724 42.059 -0.164 0.000 0.890 1095 L HN 0.595 nan 8.230 nan 0.000 0.432 1096 W N 0.574 121.959 121.300 0.141 0.000 2.355 1096 W HA -0.210 4.449 4.660 -0.002 0.000 0.309 1096 W C 2.500 179.128 176.519 0.183 0.000 1.206 1096 W CA 1.956 59.420 57.345 0.198 0.000 1.284 1096 W CB -0.034 29.581 29.460 0.258 0.000 1.145 1096 W HN 0.210 nan 8.180 nan 0.000 0.502 1097 E N -0.009 120.493 120.200 0.502 0.000 2.085 1097 E HA -0.265 4.084 4.350 -0.002 0.000 0.194 1097 E C 2.085 178.733 176.600 0.080 0.000 0.994 1097 E CA 1.887 58.485 56.400 0.330 0.000 0.801 1097 E CB -0.480 29.451 29.700 0.387 0.000 0.743 1097 E HN 0.388 nan 8.360 nan 0.000 0.453 1098 I N -0.066 120.546 120.570 0.070 0.000 2.252 1098 I HA -0.220 3.949 4.170 -0.002 0.000 0.245 1098 I C 1.335 177.249 176.117 -0.339 0.000 1.102 1098 I CA 1.030 62.263 61.300 -0.111 0.000 1.385 1098 I CB -0.068 37.854 38.000 -0.129 0.000 1.064 1098 I HN 0.028 nan 8.210 nan 0.000 0.414 1099 F N 0.303 120.189 119.950 -0.107 0.000 2.693 1099 F HA 0.033 4.559 4.527 -0.002 0.000 0.303 1099 F C 1.914 177.569 175.800 -0.242 0.000 1.143 1099 F CA 0.123 58.035 58.000 -0.148 0.000 1.389 1099 F CB -0.181 38.754 39.000 -0.109 0.000 1.060 1099 F HN 0.057 nan 8.300 nan 0.000 0.535 1100 S N -1.225 114.326 115.700 -0.248 0.000 2.666 1100 S HA 0.214 4.683 4.470 -0.002 0.000 0.239 1100 S C 0.434 174.904 174.600 -0.216 0.000 1.031 1100 S CA -0.200 57.809 58.200 -0.319 0.000 1.015 1100 S CB -0.254 62.448 63.200 -0.830 0.000 0.981 1100 S HN 0.207 nan 8.310 nan 0.000 0.547 1101 L N 1.450 122.490 121.223 -0.306 0.000 3.671 1101 L HA -0.185 4.154 4.340 -0.002 0.000 0.609 1101 L C 1.111 177.875 176.870 -0.175 0.000 1.251 1101 L CA 0.296 54.931 54.840 -0.341 0.000 0.934 1101 L CB -1.996 39.691 42.059 -0.620 0.000 1.496 1101 L HN 0.781 nan 8.230 nan 0.000 0.854 1102 G N -0.747 108.006 108.800 -0.078 0.000 2.143 1102 G HA2 -0.123 3.835 3.960 -0.002 0.000 0.248 1102 G HA3 -0.123 3.835 3.960 -0.002 0.000 0.248 1102 G C 0.516 175.458 174.900 0.070 0.000 0.991 1102 G CA 0.402 45.508 45.100 0.010 0.000 0.689 1102 G HN 1.437 nan 8.290 nan 0.000 0.522 1103 A N -0.029 122.837 122.820 0.077 0.000 2.313 1103 A HA 0.778 5.096 4.320 -0.002 0.000 0.261 1103 A C 1.035 178.824 177.584 0.341 0.000 1.090 1103 A CA 0.843 52.983 52.037 0.172 0.000 0.807 1103 A CB 0.460 19.540 19.000 0.133 0.000 1.055 1103 A HN 1.964 nan 8.150 nan 0.000 0.492 1104 S N 1.102 116.979 115.700 0.295 0.000 2.586 1104 S HA 0.566 5.035 4.470 -0.002 0.000 0.274 1104 S C -2.727 171.964 174.600 0.151 0.000 1.281 1104 S CA -1.189 57.156 58.200 0.243 0.000 1.035 1104 S CB 0.616 63.906 63.200 0.151 0.000 0.962 1104 S HN 0.447 nan 8.310 nan 0.000 0.512 1105 P HA 0.203 nan 4.420 nan 0.000 0.269 1105 P C -0.981 176.000 177.300 -0.531 0.000 1.215 1105 P CA 0.049 62.726 63.100 -0.705 0.000 0.780 1105 P CB -0.212 31.029 31.700 -0.764 0.000 0.898 1106 Y N -0.699 119.183 120.300 -0.696 0.000 2.987 1106 Y HA -0.157 4.392 4.550 -0.002 0.000 0.177 1106 Y C -1.557 174.211 175.900 -0.219 0.000 1.560 1106 Y CA -0.488 57.375 58.100 -0.396 0.000 0.893 1106 Y CB -2.401 35.863 38.460 -0.326 0.000 1.372 1106 Y HN 0.374 nan 8.280 nan 0.000 0.397 1107 P HA 0.188 nan 4.420 nan 0.000 0.263 1107 P C 0.995 178.318 177.300 0.039 0.000 1.195 1107 P CA 1.490 64.616 63.100 0.044 0.000 0.762 1107 P CB 1.084 32.863 31.700 0.130 0.000 0.799 1108 G N 1.822 110.638 108.800 0.027 0.000 2.314 1108 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.292 1108 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.292 1108 G C -0.283 174.625 174.900 0.013 0.000 1.059 1108 G CA -0.150 44.962 45.100 0.019 0.000 0.982 1108 G HN 0.558 nan 8.290 nan 0.000 0.505 1109 V N -0.830 119.080 119.914 -0.007 0.000 2.760 1109 V HA 0.850 4.969 4.120 -0.002 0.000 0.309 1109 V C 0.439 176.486 176.094 -0.078 0.000 1.077 1109 V CA -0.583 61.706 62.300 -0.018 0.000 0.910 1109 V CB 1.802 33.634 31.823 0.015 0.000 1.008 1109 V HN 0.915 nan 8.190 nan 0.000 0.424 1110 K N 4.595 124.961 120.400 -0.058 0.000 2.349 1110 K HA 0.538 4.857 4.320 -0.002 0.000 0.288 1110 K C -0.311 176.205 176.600 -0.140 0.000 1.058 1110 K CA -0.374 55.865 56.287 -0.080 0.000 0.953 1110 K CB 0.237 32.716 32.500 -0.035 0.000 0.997 1110 K HN 0.572 nan 8.250 nan 0.000 0.477 1111 I N 4.571 124.993 120.570 -0.247 0.000 2.372 1111 I HA 0.160 4.329 4.170 -0.002 0.000 0.298 1111 I C -0.114 175.921 176.117 -0.137 0.000 1.137 1111 I CA -0.213 60.844 61.300 -0.405 0.000 1.314 1111 I CB -1.033 36.663 38.000 -0.507 0.000 1.444 1111 I HN 0.943 nan 8.210 nan 0.000 0.541 1112 D N 4.018 124.428 120.400 0.016 0.000 2.958 1112 D HA 0.119 4.758 4.640 -0.002 0.000 0.306 1112 D C 0.824 177.182 176.300 0.096 0.000 1.226 1112 D CA -0.591 53.436 54.000 0.044 0.000 1.032 1112 D CB 0.519 41.331 40.800 0.021 0.000 1.400 1112 D HN 0.332 nan 8.370 nan 0.000 0.587 1113 E N -0.024 120.206 120.200 0.049 0.000 2.049 1113 E HA -0.291 4.058 4.350 -0.002 0.000 0.198 1113 E C 1.191 177.823 176.600 0.053 0.000 1.007 1113 E CA 1.414 57.839 56.400 0.042 0.000 0.809 1113 E CB -0.091 29.626 29.700 0.030 0.000 0.749 1113 E HN 0.406 nan 8.360 nan 0.000 0.450 1114 E N 0.292 120.523 120.200 0.050 0.000 2.058 1114 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 1114 E C 1.944 178.558 176.600 0.022 0.000 0.997 1114 E CA 1.214 57.634 56.400 0.034 0.000 0.801 1114 E CB -0.660 29.061 29.700 0.034 0.000 0.746 1114 E HN 0.434 nan 8.360 nan 0.000 0.450 1115 F N 1.674 121.577 119.950 -0.078 0.000 2.091 1115 F HA -0.294 4.232 4.527 -0.002 0.000 0.299 1115 F C 2.384 178.111 175.800 -0.123 0.000 1.103 1115 F CA 1.589 59.506 58.000 -0.139 0.000 1.228 1115 F CB -0.649 38.233 39.000 -0.197 0.000 0.984 1115 F HN 0.002 nan 8.300 nan 0.000 0.477 1116 C N 1.055 120.161 119.300 -0.325 0.000 2.446 1116 C HA -0.105 4.354 4.460 -0.002 0.000 0.277 1116 C C 2.851 177.818 174.990 -0.039 0.000 1.275 1116 C CA 1.148 59.981 59.018 -0.309 0.000 1.727 1116 C CB -1.445 26.225 27.740 -0.117 0.000 2.010 1116 C HN 0.553 nan 8.230 nan 0.000 0.486 1117 R N 0.992 121.504 120.500 0.019 0.000 2.105 1117 R HA -0.114 4.224 4.340 -0.002 0.000 0.239 1117 R C 2.356 178.592 176.300 -0.107 0.000 1.135 1117 R CA 1.353 57.449 56.100 -0.007 0.000 0.967 1117 R CB -0.207 30.090 30.300 -0.005 0.000 0.861 1117 R HN 0.560 nan 8.270 nan 0.000 0.442 1118 R N 0.075 120.485 120.500 -0.150 0.000 2.115 1118 R HA -0.021 4.318 4.340 -0.002 0.000 0.226 1118 R C 2.362 178.550 176.300 -0.186 0.000 1.100 1118 R CA 0.706 56.716 56.100 -0.149 0.000 0.980 1118 R CB -0.201 30.021 30.300 -0.129 0.000 0.875 1118 R HN 0.290 nan 8.270 nan 0.000 0.445 1119 L N 1.120 122.156 121.223 -0.312 0.000 2.093 1119 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 1119 L C 2.617 179.401 176.870 -0.144 0.000 1.085 1119 L CA 1.389 56.070 54.840 -0.264 0.000 0.755 1119 L CB -0.338 41.444 42.059 -0.461 0.000 0.904 1119 L HN 0.197 nan 8.230 nan 0.000 0.435 1120 K N 0.437 120.735 120.400 -0.171 0.000 2.228 1120 K HA -0.147 4.172 4.320 -0.002 0.000 0.202 1120 K C 1.440 177.940 176.600 -0.167 0.000 1.051 1120 K CA 1.021 57.173 56.287 -0.226 0.000 0.960 1120 K CB 0.189 32.401 32.500 -0.480 0.000 0.743 1120 K HN 0.354 nan 8.250 nan 0.000 0.458 1121 E N -1.085 119.035 120.200 -0.134 0.000 2.489 1121 E HA 0.038 4.387 4.350 -0.002 0.000 0.193 1121 E C 0.655 177.221 176.600 -0.057 0.000 1.057 1121 E CA 0.401 56.744 56.400 -0.095 0.000 0.866 1121 E CB 0.601 30.250 29.700 -0.085 0.000 0.916 1121 E HN 0.605 nan 8.360 nan 0.000 0.500 1122 G N 0.932 109.709 108.800 -0.039 0.000 2.296 1122 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.188 1122 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.188 1122 G C 0.500 175.405 174.900 0.008 0.000 1.000 1122 G CA -0.133 44.963 45.100 -0.006 0.000 0.672 1122 G HN 0.203 nan 8.290 nan 0.000 0.483 1123 T N 1.550 116.097 114.554 -0.012 0.000 2.902 1123 T HA 0.541 4.890 4.350 -0.002 0.000 0.301 1123 T C 0.372 175.082 174.700 0.015 0.000 1.012 1123 T CA 0.558 62.658 62.100 0.001 0.000 1.151 1123 T CB 1.364 70.220 68.868 -0.019 0.000 0.946 1123 T HN 0.468 nan 8.240 nan 0.000 0.542 1124 R N 1.706 122.228 120.500 0.037 0.000 2.795 1124 R HA 0.504 4.843 4.340 -0.002 0.000 0.275 1124 R C -0.056 176.249 176.300 0.008 0.000 0.981 1124 R CA -0.737 55.357 56.100 -0.010 0.000 0.917 1124 R CB 1.298 31.657 30.300 0.097 0.000 1.202 1124 R HN 0.600 nan 8.270 nan 0.000 0.469 1125 M N 1.823 121.298 119.600 -0.208 0.000 2.250 1125 M HA 0.208 4.687 4.480 -0.002 0.000 0.325 1125 M C 0.890 177.318 176.300 0.214 0.000 1.084 1125 M CA 0.549 55.736 55.300 -0.188 0.000 1.161 1125 M CB 0.443 32.611 32.600 -0.719 0.000 1.481 1125 M HN 0.681 nan 8.290 nan 0.000 0.449 1126 R N 1.889 122.502 120.500 0.187 0.000 2.500 1126 R HA 0.719 5.058 4.340 -0.002 0.000 0.275 1126 R C 0.050 176.412 176.300 0.103 0.000 1.051 1126 R CA -0.096 56.099 56.100 0.159 0.000 1.088 1126 R CB -0.017 30.329 30.300 0.077 0.000 1.063 1126 R HN 0.911 nan 8.270 nan 0.000 0.511 1127 A N 3.981 126.470 122.820 -0.551 0.000 2.565 1127 A HA 0.380 4.699 4.320 -0.002 0.000 0.237 1127 A C -1.533 175.901 177.584 -0.251 0.000 1.053 1127 A CA -0.350 51.222 52.037 -0.775 0.000 0.755 1127 A CB -0.331 17.956 19.000 -1.188 0.000 0.980 1127 A HN 0.795 nan 8.150 nan 0.000 0.506 1128 P HA 0.160 nan 4.420 nan 0.000 0.274 1128 P C -0.281 176.831 177.300 -0.314 0.000 1.246 1128 P CA -0.314 62.518 63.100 -0.447 0.000 0.795 1128 P CB 0.666 31.791 31.700 -0.958 0.000 1.006 1129 D N -0.194 120.010 120.400 -0.327 0.000 2.182 1129 D HA -0.160 4.479 4.640 -0.002 0.000 0.201 1129 D C 0.801 176.731 176.300 -0.616 0.000 0.986 1129 D CA 1.907 55.623 54.000 -0.473 0.000 0.847 1129 D CB -0.537 39.886 40.800 -0.629 0.000 0.942 1129 D HN 0.489 nan 8.370 nan 0.000 0.467 1130 Y N -0.462 119.697 120.300 -0.235 0.000 2.658 1130 Y HA 0.262 4.811 4.550 -0.002 0.000 0.276 1130 Y C 0.969 176.897 175.900 0.046 0.000 1.167 1130 Y CA -0.359 57.625 58.100 -0.192 0.000 1.230 1130 Y CB 0.101 38.290 38.460 -0.452 0.000 1.144 1130 Y HN -0.265 nan 8.280 nan 0.000 0.529 1131 T N 0.793 115.387 114.554 0.065 0.000 2.849 1131 T HA 0.393 4.742 4.350 -0.002 0.000 0.284 1131 T C 0.477 175.154 174.700 -0.039 0.000 1.004 1131 T CA -0.241 61.846 62.100 -0.021 0.000 1.021 1131 T CB 0.684 69.461 68.868 -0.152 0.000 1.013 1131 T HN 0.362 nan 8.240 nan 0.000 0.527 1132 T N 1.227 115.711 114.554 -0.117 0.000 2.940 1132 T HA 0.519 4.867 4.350 -0.002 0.000 0.288 1132 T C -2.069 172.599 174.700 -0.052 0.000 1.033 1132 T CA -1.825 60.247 62.100 -0.047 0.000 1.033 1132 T CB 1.324 70.173 68.868 -0.031 0.000 1.079 1132 T HN 0.271 nan 8.240 nan 0.000 0.496 1133 P HA -0.081 nan 4.420 nan 0.000 0.216 1133 P C 1.062 178.376 177.300 0.022 0.000 1.153 1133 P CA 1.149 64.266 63.100 0.028 0.000 0.858 1133 P CB 0.070 31.786 31.700 0.026 0.000 0.789 1134 E N -1.581 118.614 120.200 -0.008 0.000 2.106 1134 E HA -0.151 4.198 4.350 -0.002 0.000 0.192 1134 E C 1.914 178.498 176.600 -0.026 0.000 0.984 1134 E CA 1.005 57.407 56.400 0.004 0.000 0.806 1134 E CB -0.818 28.884 29.700 0.004 0.000 0.750 1134 E HN 0.128 nan 8.360 nan 0.000 0.458 1135 M N -0.489 119.034 119.600 -0.128 0.000 2.132 1135 M HA -0.115 4.364 4.480 -0.002 0.000 0.263 1135 M C 1.909 178.095 176.300 -0.190 0.000 1.065 1135 M CA 1.373 56.519 55.300 -0.257 0.000 1.122 1135 M CB -0.390 31.828 32.600 -0.637 0.000 1.365 1135 M HN 0.206 nan 8.290 nan 0.000 0.411 1136 Y N 0.175 120.329 120.300 -0.242 0.000 2.293 1136 Y HA -0.209 4.340 4.550 -0.002 0.000 0.291 1136 Y C 2.313 178.109 175.900 -0.173 0.000 1.137 1136 Y CA 2.072 60.058 58.100 -0.189 0.000 1.202 1136 Y CB -0.644 37.753 38.460 -0.105 0.000 0.990 1136 Y HN 0.425 nan 8.280 nan 0.000 0.537 1137 Q N -0.402 119.264 119.800 -0.223 0.000 2.230 1137 Q HA -0.085 4.254 4.340 -0.002 0.000 0.202 1137 Q C 1.877 177.717 176.000 -0.268 0.000 0.963 1137 Q CA 2.101 57.737 55.803 -0.278 0.000 0.866 1137 Q CB -0.473 28.195 28.738 -0.117 0.000 0.931 1137 Q HN 0.410 nan 8.270 nan 0.000 0.452 1138 T N 0.173 114.613 114.554 -0.191 0.000 2.857 1138 T HA -0.050 4.299 4.350 -0.002 0.000 0.266 1138 T C 1.651 176.158 174.700 -0.322 0.000 1.048 1138 T CA 1.353 63.369 62.100 -0.140 0.000 1.139 1138 T CB -0.134 68.754 68.868 0.033 0.000 0.874 1138 T HN 0.297 nan 8.240 nan 0.000 0.455 1139 M N 0.618 119.914 119.600 -0.506 0.000 2.108 1139 M HA -0.028 4.451 4.480 -0.002 0.000 0.261 1139 M C 2.148 177.704 176.300 -1.239 0.000 1.066 1139 M CA 1.591 56.297 55.300 -0.989 0.000 1.107 1139 M CB -0.555 31.440 32.600 -1.009 0.000 1.356 1139 M HN 0.198 nan 8.290 nan 0.000 0.406 1140 L N -0.369 120.366 121.223 -0.814 0.000 2.141 1140 L HA -0.225 4.114 4.340 -0.002 0.000 0.209 1140 L C 1.888 178.594 176.870 -0.272 0.000 1.094 1140 L CA 0.905 55.463 54.840 -0.469 0.000 0.763 1140 L CB -0.880 40.929 42.059 -0.417 0.000 0.908 1140 L HN 0.315 nan 8.230 nan 0.000 0.437 1141 D N -0.341 119.905 120.400 -0.257 0.000 2.144 1141 D HA -0.142 4.497 4.640 -0.002 0.000 0.200 1141 D C 2.247 178.504 176.300 -0.073 0.000 0.978 1141 D CA 1.194 55.130 54.000 -0.106 0.000 0.833 1141 D CB -0.221 40.509 40.800 -0.117 0.000 0.961 1141 D HN 0.370 nan 8.370 nan 0.000 0.470 1142 C N 0.331 119.502 119.300 -0.215 0.000 2.435 1142 C HA -0.106 4.353 4.460 -0.002 0.000 0.279 1142 C C 1.860 176.803 174.990 -0.078 0.000 1.321 1142 C CA -0.132 58.793 59.018 -0.155 0.000 1.752 1142 C CB -0.977 26.613 27.740 -0.250 0.000 1.959 1142 C HN 0.444 nan 8.230 nan 0.000 0.500 1143 W N 0.389 121.477 121.300 -0.352 0.000 3.438 1143 W HA 0.243 4.902 4.660 -0.002 0.000 0.322 1143 W C 1.125 177.597 176.519 -0.080 0.000 1.261 1143 W CA -0.499 56.405 57.345 -0.734 0.000 1.788 1143 W CB -1.694 27.255 29.460 -0.852 0.000 1.065 1143 W HN 0.444 nan 8.180 nan 0.000 0.715 1144 H N 0.246 119.426 119.070 0.184 0.000 3.001 1144 H HA 0.025 4.580 4.556 -0.002 0.000 0.334 1144 H C 1.540 177.059 175.328 0.320 0.000 1.034 1144 H CA 1.595 57.758 56.048 0.192 0.000 1.420 1144 H CB 1.068 30.889 29.762 0.099 0.000 1.405 1144 H HN 0.198 nan 8.280 nan 0.000 0.593 1145 G N 4.678 113.718 108.800 0.400 0.000 2.418 1145 G HA2 -0.155 3.803 3.960 -0.002 0.000 0.217 1145 G HA3 -0.155 3.803 3.960 -0.002 0.000 0.217 1145 G C 0.450 175.538 174.900 0.312 0.000 1.158 1145 G CA 0.213 45.508 45.100 0.325 0.000 0.771 1145 G HN 0.533 nan 8.290 nan 0.000 0.545 1146 E N 0.757 121.219 120.200 0.437 0.000 2.105 1146 E HA 0.205 4.553 4.350 -0.002 0.000 0.285 1146 E C -1.456 175.182 176.600 0.063 0.000 1.055 1146 E CA -2.196 54.300 56.400 0.160 0.000 0.843 1146 E CB 1.650 31.396 29.700 0.078 0.000 1.067 1146 E HN 0.053 nan 8.360 nan 0.000 0.398 1147 P HA -0.210 nan 4.420 nan 0.000 0.216 1147 P C 1.345 178.635 177.300 -0.017 0.000 1.153 1147 P CA 1.577 64.708 63.100 0.053 0.000 0.858 1147 P CB 0.250 31.975 31.700 0.041 0.000 0.789 1148 S N -1.485 114.188 115.700 -0.046 0.000 2.442 1148 S HA -0.154 4.315 4.470 -0.002 0.000 0.236 1148 S C 1.726 176.244 174.600 -0.136 0.000 1.007 1148 S CA 0.907 59.065 58.200 -0.071 0.000 0.965 1148 S CB -0.956 62.212 63.200 -0.054 0.000 0.773 1148 S HN 0.109 nan 8.310 nan 0.000 0.504 1149 Q N 0.816 120.461 119.800 -0.259 0.000 2.365 1149 Q HA 0.286 4.624 4.340 -0.002 0.000 0.203 1149 Q C 0.099 175.890 176.000 -0.348 0.000 0.929 1149 Q CA 0.145 55.691 55.803 -0.428 0.000 0.948 1149 Q CB 0.121 28.288 28.738 -0.951 0.000 1.043 1149 Q HN 0.634 nan 8.270 nan 0.000 0.505 1150 R N 1.626 122.018 120.500 -0.179 0.000 2.500 1150 R HA 0.289 4.628 4.340 -0.002 0.000 0.275 1150 R C -2.062 174.178 176.300 -0.101 0.000 1.051 1150 R CA -1.547 54.506 56.100 -0.079 0.000 1.088 1150 R CB 0.128 30.431 30.300 0.005 0.000 1.063 1150 R HN -0.010 nan 8.270 nan 0.000 0.511 1151 P HA -0.009 nan 4.420 nan 0.000 0.272 1151 P C -0.406 176.793 177.300 -0.167 0.000 1.230 1151 P CA -0.250 62.781 63.100 -0.115 0.000 0.788 1151 P CB 0.716 32.354 31.700 -0.104 0.000 0.949 1152 T N -1.872 112.602 114.554 -0.134 0.000 2.847 1152 T HA 0.255 4.604 4.350 -0.002 0.000 0.279 1152 T C 1.046 175.640 174.700 -0.177 0.000 0.984 1152 T CA -0.314 61.694 62.100 -0.154 0.000 0.988 1152 T CB 0.052 68.892 68.868 -0.046 0.000 1.040 1152 T HN 0.099 nan 8.240 nan 0.000 0.528 1153 F N 0.397 120.312 119.950 -0.058 0.000 2.293 1153 F HA 0.043 4.569 4.527 -0.002 0.000 0.300 1153 F C 2.946 178.706 175.800 -0.068 0.000 1.086 1153 F CA 0.862 58.792 58.000 -0.117 0.000 1.375 1153 F CB -0.813 38.106 39.000 -0.135 0.000 1.045 1153 F HN 0.542 nan 8.300 nan 0.000 0.516 1154 S N -0.290 115.488 115.700 0.130 0.000 2.368 1154 S HA -0.174 4.295 4.470 -0.002 0.000 0.224 1154 S C 1.889 176.542 174.600 0.088 0.000 1.029 1154 S CA 1.322 59.580 58.200 0.097 0.000 0.988 1154 S CB -0.309 62.933 63.200 0.070 0.000 0.838 1154 S HN 0.468 nan 8.310 nan 0.000 0.462 1155 E N 1.066 121.298 120.200 0.054 0.000 2.106 1155 E HA -0.036 4.312 4.350 -0.002 0.000 0.192 1155 E C 1.989 178.649 176.600 0.101 0.000 0.984 1155 E CA 0.728 57.158 56.400 0.051 0.000 0.806 1155 E CB -0.281 29.416 29.700 -0.005 0.000 0.750 1155 E HN 0.392 nan 8.360 nan 0.000 0.458 1156 L N 0.690 121.964 121.223 0.086 0.000 2.083 1156 L HA -0.170 4.169 4.340 -0.002 0.000 0.209 1156 L C 2.418 179.427 176.870 0.233 0.000 1.083 1156 L CA 0.622 55.554 54.840 0.152 0.000 0.752 1156 L CB -0.247 41.833 42.059 0.035 0.000 0.899 1156 L HN 0.058 nan 8.230 nan 0.000 0.433 1157 V N -0.201 119.836 119.914 0.205 0.000 2.307 1157 V HA -0.290 3.829 4.120 -0.002 0.000 0.245 1157 V C 2.451 178.755 176.094 0.349 0.000 1.045 1157 V CA 2.029 64.502 62.300 0.288 0.000 1.024 1157 V CB -0.411 31.520 31.823 0.180 0.000 0.651 1157 V HN 0.513 nan 8.190 nan 0.000 0.449 1158 E N -0.448 119.891 120.200 0.231 0.000 2.072 1158 E HA -0.295 4.053 4.350 -0.002 0.000 0.191 1158 E C 2.221 178.920 176.600 0.165 0.000 0.985 1158 E CA 1.613 58.122 56.400 0.181 0.000 0.801 1158 E CB -0.143 29.636 29.700 0.132 0.000 0.750 1158 E HN 0.769 nan 8.360 nan 0.000 0.452 1159 H N 0.672 119.790 119.070 0.080 0.000 2.270 1159 H HA -0.065 4.489 4.556 -0.002 0.000 0.299 1159 H C 2.130 177.483 175.328 0.042 0.000 1.077 1159 H CA 1.998 58.075 56.048 0.049 0.000 1.294 1159 H CB -0.433 29.357 29.762 0.048 0.000 1.371 1159 H HN 0.131 nan 8.280 nan 0.000 0.491 1160 L N -0.462 120.780 121.223 0.032 0.000 2.042 1160 L HA -0.147 4.191 4.340 -0.002 0.000 0.210 1160 L C 2.823 179.554 176.870 -0.232 0.000 1.076 1160 L CA 1.272 56.094 54.840 -0.029 0.000 0.749 1160 L CB -0.956 41.280 42.059 0.295 0.000 0.893 1160 L HN 0.523 nan 8.230 nan 0.000 0.432 1161 G N -0.113 108.533 108.800 -0.255 0.000 2.469 1161 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.219 1161 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.219 1161 G C 1.403 176.082 174.900 -0.368 0.000 1.150 1161 G CA 0.931 45.651 45.100 -0.633 0.000 0.763 1161 G HN 0.337 nan 8.290 nan 0.000 0.561 1162 N N 0.471 119.049 118.700 -0.202 0.000 2.142 1162 N HA -0.008 4.730 4.740 -0.002 0.000 0.186 1162 N C 2.334 177.735 175.510 -0.182 0.000 1.023 1162 N CA 0.627 53.586 53.050 -0.151 0.000 0.852 1162 N CB -0.415 38.027 38.487 -0.075 0.000 0.998 1162 N HN 0.296 nan 8.380 nan 0.000 0.424 1163 L N 0.380 121.458 121.223 -0.241 0.000 2.042 1163 L HA -0.163 4.176 4.340 -0.002 0.000 0.210 1163 L C 2.281 179.055 176.870 -0.160 0.000 1.076 1163 L CA 0.733 55.451 54.840 -0.204 0.000 0.749 1163 L CB -0.449 41.460 42.059 -0.250 0.000 0.893 1163 L HN 0.138 nan 8.230 nan 0.000 0.432 1164 L N -0.157 120.937 121.223 -0.214 0.000 2.083 1164 L HA -0.236 4.103 4.340 -0.002 0.000 0.209 1164 L C 2.556 179.326 176.870 -0.166 0.000 1.083 1164 L CA 1.692 56.413 54.840 -0.198 0.000 0.752 1164 L CB -0.541 41.318 42.059 -0.334 0.000 0.899 1164 L HN 0.224 nan 8.230 nan 0.000 0.433 1165 Q N -0.184 119.507 119.800 -0.181 0.000 2.046 1165 Q HA -0.106 4.233 4.340 -0.002 0.000 0.200 1165 Q C 2.185 178.126 176.000 -0.098 0.000 0.975 1165 Q CA 2.177 57.902 55.803 -0.129 0.000 0.836 1165 Q CB -0.548 28.119 28.738 -0.119 0.000 0.896 1165 Q HN 0.564 nan 8.270 nan 0.000 0.428 1166 A N 0.186 122.947 122.820 -0.097 0.000 1.933 1166 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 1166 A C 2.036 179.575 177.584 -0.075 0.000 1.175 1166 A CA 1.737 53.726 52.037 -0.081 0.000 0.628 1166 A CB -0.948 18.007 19.000 -0.075 0.000 0.814 1166 A HN 0.581 nan 8.150 nan 0.000 0.444 1167 N N 0.065 118.725 118.700 -0.067 0.000 2.084 1167 N HA -0.075 4.663 4.740 -0.002 0.000 0.190 1167 N C 1.784 177.260 175.510 -0.056 0.000 1.030 1167 N CA 1.852 54.878 53.050 -0.039 0.000 0.849 1167 N CB -0.340 38.140 38.487 -0.012 0.000 1.012 1167 N HN 0.351 nan 8.380 nan 0.000 0.423 1168 A N 0.407 123.186 122.820 -0.068 0.000 1.883 1168 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 1168 A C 2.137 179.677 177.584 -0.074 0.000 1.186 1168 A CA 1.354 53.349 52.037 -0.069 0.000 0.624 1168 A CB -0.827 18.128 19.000 -0.075 0.000 0.822 1168 A HN 0.374 nan 8.150 nan 0.000 0.444 1169 Q N -0.371 119.388 119.800 -0.069 0.000 2.045 1169 Q HA -0.277 4.062 4.340 -0.002 0.000 0.206 1169 Q C 2.292 178.259 176.000 -0.056 0.000 0.991 1169 Q CA 2.327 58.105 55.803 -0.042 0.000 0.851 1169 Q CB -0.512 28.194 28.738 -0.053 0.000 0.911 1169 Q HN 0.864 nan 8.270 nan 0.000 0.418 1170 Q N 0.172 119.863 119.800 -0.181 0.000 2.050 1170 Q HA -0.163 4.175 4.340 -0.002 0.000 0.202 1170 Q C 1.778 177.336 176.000 -0.737 0.000 0.980 1170 Q CA 1.323 56.860 55.803 -0.443 0.000 0.840 1170 Q CB -0.105 28.453 28.738 -0.300 0.000 0.898 1170 Q HN 0.347 nan 8.270 nan 0.000 0.424 1171 D N 0.104 120.305 120.400 -0.332 0.000 2.182 1171 D HA -0.173 4.466 4.640 -0.002 0.000 0.201 1171 D C 2.230 178.475 176.300 -0.092 0.000 0.986 1171 D CA 1.736 55.656 54.000 -0.134 0.000 0.847 1171 D CB -0.200 40.613 40.800 0.022 0.000 0.942 1171 D HN 0.327 nan 8.370 nan 0.000 0.467 1172 R N 0.628 121.062 120.500 -0.111 0.000 2.070 1172 R HA -0.176 4.162 4.340 -0.002 0.000 0.233 1172 R C 2.224 178.437 176.300 -0.145 0.000 1.137 1172 R CA 2.084 58.126 56.100 -0.097 0.000 0.945 1172 R CB -1.932 28.286 30.300 -0.136 0.000 0.845 1172 R HN 0.390 nan 8.270 nan 0.000 0.430 1173 H N 0.034 118.919 119.070 -0.307 0.000 2.353 1173 H HA -0.066 4.488 4.556 -0.002 0.000 0.300 1173 H C 2.229 177.282 175.328 -0.457 0.000 1.090 1173 H CA 1.772 57.545 56.048 -0.458 0.000 1.327 1173 H CB -0.043 29.429 29.762 -0.484 0.000 1.383 1173 H HN 0.633 nan 8.280 nan 0.000 0.508 1174 H N -1.027 118.002 119.070 -0.068 0.000 2.321 1174 H HA -0.138 4.417 4.556 -0.002 0.000 0.300 1174 H C 2.234 177.668 175.328 0.177 0.000 1.087 1174 H CA 1.767 57.840 56.048 0.043 0.000 1.319 1174 H CB -0.802 28.838 29.762 -0.204 0.000 1.379 1174 H HN 0.498 nan 8.280 nan 0.000 0.501 1175 H N -0.208 118.970 119.070 0.180 0.000 2.387 1175 H HA -0.146 4.409 4.556 -0.002 0.000 0.299 1175 H C 2.430 177.827 175.328 0.116 0.000 1.099 1175 H CA 2.023 58.169 56.048 0.165 0.000 1.315 1175 H CB -0.010 29.815 29.762 0.105 0.000 1.380 1175 H HN 0.386 nan 8.280 nan 0.000 0.513 1176 H N -1.057 117.986 119.070 -0.045 0.000 2.395 1176 H HA -0.064 4.491 4.556 -0.002 0.000 0.299 1176 H C 1.698 177.004 175.328 -0.036 0.000 1.070 1176 H CA 1.871 57.866 56.048 -0.090 0.000 1.356 1176 H CB -0.085 29.575 29.762 -0.170 0.000 1.401 1176 H HN 0.427 nan 8.280 nan 0.000 0.524 1177 H N -1.017 117.873 119.070 -0.301 0.000 2.502 1177 H HA 0.134 4.689 4.556 -0.002 0.000 0.283 1177 H C 0.266 175.175 175.328 -0.698 0.000 1.015 1177 H CA 1.010 56.713 56.048 -0.574 0.000 1.298 1177 H CB -0.096 29.292 29.762 -0.623 0.000 1.411 1177 H HN 0.563 nan 8.280 nan 0.000 0.556 1178 H N 0.000 119.102 119.070 0.054 0.000 2.539 1178 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 1178 H CA 0.000 56.056 56.048 0.014 0.000 1.023 1178 H CB 0.000 29.811 29.762 0.081 0.000 1.292 1178 H HN 0.000 nan 8.280 nan 0.000 0.496