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 3o33_1_B DATA FIRST_RESID 824 DATA SEQUENCE PNEDWCAVCQ NGGELLCCEK CPKVFHLSCH VPTLTNFPSG EWICTFCRDL DATA SEQUENCE SKPEVEYDCD APSHNSEKKK 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 0.000 177.292 177.300 -0.014 0.000 1.155 824 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 824 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 825 N N 2.152 120.840 118.700 -0.020 0.000 2.503 825 N HA 0.134 4.874 4.740 0.001 0.000 0.267 825 N C 0.407 175.883 175.510 -0.056 0.000 1.214 825 N CA 0.022 53.060 53.050 -0.020 0.000 0.959 825 N CB 0.907 39.389 38.487 -0.008 0.000 1.142 825 N HN 0.277 nan 8.380 nan 0.000 0.455 826 E N 0.246 120.416 120.200 -0.050 0.000 2.447 826 E HA -0.041 4.309 4.350 0.001 0.000 0.259 826 E C -0.139 176.351 176.600 -0.184 0.000 1.196 826 E CA 0.103 56.462 56.400 -0.068 0.000 0.995 826 E CB 0.567 30.265 29.700 -0.003 0.000 0.974 826 E HN 0.483 nan 8.360 nan 0.000 0.465 827 D N -0.272 119.914 120.400 -0.357 0.000 2.366 827 D HA 0.041 4.681 4.640 0.001 0.000 0.205 827 D C -0.111 175.733 176.300 -0.760 0.000 1.022 827 D CA 0.559 54.130 54.000 -0.715 0.000 0.868 827 D CB 0.358 40.392 40.800 -1.276 0.000 0.953 827 D HN 0.361 nan 8.370 nan 0.000 0.514 828 W N 0.714 121.980 121.300 -0.057 0.000 2.761 828 W HA 0.302 4.963 4.660 0.000 0.000 0.340 828 W C 0.234 176.696 176.519 -0.095 0.000 1.072 828 W CA -1.631 55.681 57.345 -0.054 0.000 1.215 828 W CB 0.737 30.189 29.460 -0.013 0.000 1.420 828 W HN -0.278 nan 8.180 nan 0.000 0.519 829 C N 2.715 122.078 119.300 0.106 0.000 2.465 829 C HA 0.173 4.633 4.460 0.001 0.000 0.402 829 C C 1.757 176.772 174.990 0.043 0.000 1.448 829 C CA 0.993 60.012 59.018 0.002 0.000 1.589 829 C CB -0.478 27.344 27.740 0.138 0.000 2.535 829 C HN 0.789 nan 8.230 nan 0.000 0.600 830 A N 4.625 127.363 122.820 -0.137 0.000 2.067 830 A HA 0.023 4.344 4.320 0.001 0.000 0.219 830 A C 1.853 179.533 177.584 0.161 0.000 1.158 830 A CA 1.944 53.958 52.037 -0.038 0.000 0.661 830 A CB -0.257 18.616 19.000 -0.211 0.000 0.801 830 A HN 0.884 nan 8.150 nan 0.000 0.452 831 V N -0.908 119.145 119.914 0.232 0.000 2.403 831 V HA -0.167 3.953 4.120 0.001 0.000 0.239 831 V C 2.585 178.826 176.094 0.245 0.000 1.041 831 V CA 1.720 64.198 62.300 0.295 0.000 1.051 831 V CB -0.331 31.671 31.823 0.299 0.000 0.704 831 V HN 0.835 nan 8.190 nan 0.000 0.472 832 C N -0.757 118.682 119.300 0.230 0.000 2.799 832 C HA 0.232 4.693 4.460 0.001 0.000 0.267 832 C C 1.179 176.262 174.990 0.154 0.000 1.257 832 C CA -0.498 58.631 59.018 0.185 0.000 1.702 832 C CB -0.438 27.401 27.740 0.165 0.000 1.934 832 C HN 0.661 nan 8.230 nan 0.000 0.594 833 Q N 0.779 120.679 119.800 0.167 0.000 2.494 833 Q HA -0.192 4.149 4.340 0.001 0.000 0.266 833 Q C -0.998 175.088 176.000 0.143 0.000 1.053 833 Q CA 1.433 57.307 55.803 0.119 0.000 1.029 833 Q CB -2.344 26.393 28.738 -0.002 0.000 1.423 833 Q HN 0.902 nan 8.270 nan 0.000 0.516 834 N N -1.150 117.723 118.700 0.288 0.000 2.402 834 N HA 0.728 5.468 4.740 0.001 0.000 0.294 834 N C 0.349 176.139 175.510 0.466 0.000 1.203 834 N CA 0.092 53.355 53.050 0.356 0.000 0.838 834 N CB 1.401 40.044 38.487 0.259 0.000 1.306 834 N HN 0.181 nan 8.380 nan 0.000 0.510 835 G N -1.505 107.549 108.800 0.423 0.000 2.531 835 G HA2 0.686 4.647 3.960 0.001 0.000 0.281 835 G HA3 0.686 4.647 3.960 0.001 0.000 0.281 835 G C 0.091 175.126 174.900 0.224 0.000 1.382 835 G CA 0.003 45.233 45.100 0.216 0.000 1.045 835 G HN 0.798 nan 8.290 nan 0.000 0.533 836 G N -1.080 107.776 108.800 0.093 0.000 2.255 836 G HA2 0.202 4.162 3.960 0.001 0.000 0.216 836 G HA3 0.202 4.162 3.960 0.001 0.000 0.216 836 G C -0.471 174.453 174.900 0.040 0.000 1.307 836 G CA 0.054 45.230 45.100 0.126 0.000 1.162 836 G HN 1.103 nan 8.290 nan 0.000 0.494 837 E N 1.500 121.768 120.200 0.115 0.000 2.104 837 E HA 0.451 4.801 4.350 0.001 0.000 0.278 837 E C -0.376 176.317 176.600 0.155 0.000 1.127 837 E CA -0.047 56.408 56.400 0.092 0.000 0.897 837 E CB 0.613 30.436 29.700 0.205 0.000 1.043 837 E HN 0.602 nan 8.360 nan 0.000 0.410 838 L N 3.270 124.501 121.223 0.013 0.000 2.362 838 L HA 0.380 4.720 4.340 0.001 0.000 0.271 838 L C -0.359 176.567 176.870 0.094 0.000 1.002 838 L CA -1.500 53.331 54.840 -0.015 0.000 0.818 838 L CB 1.640 43.600 42.059 -0.164 0.000 1.298 838 L HN 0.408 nan 8.230 nan 0.000 0.420 839 L N 2.451 123.713 121.223 0.065 0.000 2.276 839 L HA 0.432 4.772 4.340 0.001 0.000 0.286 839 L C -0.591 176.297 176.870 0.030 0.000 1.061 839 L CA -0.066 54.739 54.840 -0.057 0.000 0.807 839 L CB 0.899 42.619 42.059 -0.564 0.000 1.177 839 L HN 0.635 nan 8.230 nan 0.000 0.429 840 C N 4.231 123.602 119.300 0.119 0.000 2.330 840 C HA 0.412 4.872 4.460 0.001 0.000 0.344 840 C C 0.595 175.866 174.990 0.467 0.000 1.273 840 C CA -1.125 58.031 59.018 0.229 0.000 1.879 840 C CB 0.286 28.097 27.740 0.117 0.000 2.376 840 C HN 0.942 nan 8.230 nan 0.000 0.534 841 C N 4.044 123.628 119.300 0.474 0.000 2.452 841 C HA 0.203 4.663 4.460 0.001 0.000 0.379 841 C C 1.722 176.832 174.990 0.200 0.000 1.275 841 C CA -0.039 59.209 59.018 0.383 0.000 2.056 841 C CB -0.175 27.749 27.740 0.307 0.000 2.506 841 C HN 0.952 nan 8.230 nan 0.000 0.560 842 E N 2.077 122.356 120.200 0.132 0.000 2.208 842 E HA -0.066 4.284 4.350 0.001 0.000 0.193 842 E C 1.504 178.136 176.600 0.053 0.000 0.988 842 E CA 1.214 57.664 56.400 0.084 0.000 0.828 842 E CB 0.133 29.870 29.700 0.062 0.000 0.763 842 E HN 0.724 nan 8.360 nan 0.000 0.478 843 K N -0.493 119.932 120.400 0.042 0.000 2.355 843 K HA 0.116 4.436 4.320 0.001 0.000 0.198 843 K C 0.861 177.493 176.600 0.054 0.000 1.039 843 K CA 0.154 56.463 56.287 0.037 0.000 1.075 843 K CB 0.784 33.293 32.500 0.016 0.000 0.870 843 K HN 0.118 nan 8.250 nan 0.000 0.540 844 C N -2.099 117.250 119.300 0.081 0.000 3.236 844 C HA 0.480 4.940 4.460 0.001 0.000 0.312 844 C C -2.290 172.753 174.990 0.089 0.000 1.374 844 C CA -1.810 57.259 59.018 0.086 0.000 1.455 844 C CB 1.626 29.435 27.740 0.114 0.000 1.834 844 C HN -0.079 nan 8.230 nan 0.000 0.460 845 P HA 0.009 nan 4.420 nan 0.000 0.226 845 P C -0.004 177.311 177.300 0.026 0.000 1.153 845 P CA 0.981 64.105 63.100 0.040 0.000 0.777 845 P CB 0.029 31.744 31.700 0.024 0.000 0.794 846 K N 0.512 120.937 120.400 0.041 0.000 2.485 846 K HA 0.220 4.540 4.320 0.001 0.000 0.277 846 K C 0.194 176.716 176.600 -0.131 0.000 0.990 846 K CA 0.127 56.361 56.287 -0.088 0.000 0.994 846 K CB 0.470 32.945 32.500 -0.042 0.000 0.906 846 K HN -0.069 nan 8.250 nan 0.000 0.488 847 V N -0.264 119.418 119.914 -0.386 0.000 2.876 847 V HA 0.744 4.864 4.120 0.001 0.000 0.312 847 V C -1.020 174.759 176.094 -0.524 0.000 1.085 847 V CA -1.062 61.097 62.300 -0.236 0.000 0.945 847 V CB 1.156 32.893 31.823 -0.143 0.000 1.017 847 V HN 0.623 nan 8.190 nan 0.000 0.428 848 F N 0.094 120.040 119.950 -0.007 0.000 2.613 848 F HA 0.642 5.170 4.527 0.001 0.000 0.310 848 F C 0.088 175.797 175.800 -0.151 0.000 1.085 848 F CA -0.714 57.269 58.000 -0.028 0.000 0.945 848 F CB 1.765 40.807 39.000 0.071 0.000 1.298 848 F HN 0.661 nan 8.300 nan 0.000 0.455 849 H N 1.392 120.559 119.070 0.161 0.000 2.607 849 H HA 0.270 4.826 4.556 0.001 0.000 0.367 849 H C 1.072 176.344 175.328 -0.093 0.000 1.181 849 H CA -0.201 55.866 56.048 0.033 0.000 1.402 849 H CB 0.954 30.738 29.762 0.036 0.000 1.474 849 H HN 0.577 nan 8.280 nan 0.000 0.596 850 L N 0.481 121.622 121.223 -0.136 0.000 2.042 850 L HA -0.204 4.137 4.340 0.001 0.000 0.210 850 L C 2.074 178.837 176.870 -0.178 0.000 1.076 850 L CA 1.860 56.503 54.840 -0.329 0.000 0.749 850 L CB -0.504 41.259 42.059 -0.494 0.000 0.893 850 L HN 0.654 nan 8.230 nan 0.000 0.432 851 S N -2.610 113.030 115.700 -0.101 0.000 2.558 851 S HA -0.042 4.428 4.470 0.001 0.000 0.217 851 S C 1.778 176.319 174.600 -0.099 0.000 0.975 851 S CA 0.042 58.182 58.200 -0.100 0.000 0.912 851 S CB -0.433 62.713 63.200 -0.090 0.000 0.776 851 S HN 0.364 nan 8.310 nan 0.000 0.526 852 C N 0.922 120.211 119.300 -0.018 0.000 2.512 852 C HA 0.289 4.749 4.460 0.001 0.000 0.276 852 C C 1.393 176.323 174.990 -0.099 0.000 1.368 852 C CA -0.202 58.800 59.018 -0.027 0.000 1.755 852 C CB -1.397 26.460 27.740 0.194 0.000 2.008 852 C HN 0.765 nan 8.230 nan 0.000 0.511 853 H N -0.039 118.918 119.070 -0.189 0.000 2.757 853 H HA 0.376 4.933 4.556 0.000 0.000 0.370 853 H C -0.646 174.459 175.328 -0.371 0.000 1.172 853 H CA 0.777 56.583 56.048 -0.404 0.000 1.426 853 H CB 0.587 30.051 29.762 -0.497 0.000 1.438 853 H HN 0.011 nan 8.280 nan 0.000 0.612 854 V N 6.990 126.263 119.914 -1.070 0.000 2.443 854 V HA 0.296 4.416 4.120 0.001 0.000 0.293 854 V C -2.185 173.510 176.094 -0.665 0.000 1.021 854 V CA -1.535 60.395 62.300 -0.618 0.000 0.848 854 V CB 1.396 32.993 31.823 -0.376 0.000 0.998 854 V HN 0.824 nan 8.190 nan 0.000 0.424 855 P HA 0.213 nan 4.420 nan 0.000 0.276 855 P C -0.093 177.146 177.300 -0.102 0.000 1.261 855 P CA -0.204 62.819 63.100 -0.128 0.000 0.800 855 P CB 0.742 32.444 31.700 0.002 0.000 1.066 856 T N 1.494 115.988 114.554 -0.101 0.000 2.870 856 T HA 0.221 4.571 4.350 0.001 0.000 0.300 856 T C 0.353 174.983 174.700 -0.116 0.000 0.989 856 T CA 0.307 62.340 62.100 -0.112 0.000 1.139 856 T CB -0.389 68.417 68.868 -0.104 0.000 0.920 856 T HN 0.142 nan 8.240 nan 0.000 0.537 857 L N 3.274 124.382 121.223 -0.190 0.000 2.334 857 L HA 0.328 4.669 4.340 0.001 0.000 0.277 857 L C 1.744 178.488 176.870 -0.209 0.000 1.075 857 L CA 0.194 54.906 54.840 -0.214 0.000 0.804 857 L CB 1.279 43.120 42.059 -0.364 0.000 1.174 857 L HN 0.677 nan 8.230 nan 0.000 0.438 858 T N 0.591 115.056 114.554 -0.148 0.000 2.809 858 T HA 0.107 4.458 4.350 0.001 0.000 0.260 858 T C 0.610 175.216 174.700 -0.156 0.000 1.039 858 T CA 0.890 62.916 62.100 -0.125 0.000 1.141 858 T CB -0.044 68.781 68.868 -0.071 0.000 0.869 858 T HN 0.483 nan 8.240 nan 0.000 0.437 859 N N -0.234 118.371 118.700 -0.158 0.000 2.380 859 N HA 0.423 5.163 4.740 0.001 0.000 0.290 859 N C -1.318 174.059 175.510 -0.222 0.000 1.236 859 N CA -0.632 52.337 53.050 -0.135 0.000 0.780 859 N CB 1.113 39.583 38.487 -0.029 0.000 1.438 859 N HN 0.057 nan 8.380 nan 0.000 0.491 860 F N 1.181 121.061 119.950 -0.117 0.000 2.484 860 F HA 0.257 4.784 4.527 0.000 0.000 0.360 860 F C -1.361 174.365 175.800 -0.123 0.000 1.101 860 F CA -0.969 56.933 58.000 -0.162 0.000 1.251 860 F CB 0.043 38.963 39.000 -0.133 0.000 1.132 860 F HN 0.173 nan 8.300 nan 0.000 0.570 861 P HA 0.050 nan 4.420 nan 0.000 0.268 861 P C 0.360 177.708 177.300 0.081 0.000 1.204 861 P CA 0.052 63.181 63.100 0.048 0.000 0.768 861 P CB 0.865 32.597 31.700 0.053 0.000 0.842 862 S N 1.441 117.185 115.700 0.073 0.000 2.383 862 S HA 0.016 4.486 4.470 0.001 0.000 0.227 862 S C 1.143 175.779 174.600 0.060 0.000 1.026 862 S CA 0.934 59.168 58.200 0.057 0.000 0.981 862 S CB -0.674 62.554 63.200 0.046 0.000 0.818 862 S HN 0.556 nan 8.310 nan 0.000 0.472 863 G N 0.444 109.294 108.800 0.083 0.000 3.211 863 G HA2 0.525 4.486 3.960 0.001 0.000 0.167 863 G HA3 0.525 4.486 3.960 0.001 0.000 0.167 863 G C -1.265 173.711 174.900 0.127 0.000 1.212 863 G CA -0.944 44.207 45.100 0.085 0.000 0.928 863 G HN 0.357 nan 8.290 nan 0.000 0.607 864 E N -0.511 119.761 120.200 0.119 0.000 2.414 864 E HA 0.220 4.571 4.350 0.001 0.000 0.263 864 E C -1.337 175.407 176.600 0.240 0.000 1.000 864 E CA 0.328 56.817 56.400 0.148 0.000 0.914 864 E CB 1.161 30.915 29.700 0.090 0.000 0.948 864 E HN 0.383 nan 8.360 nan 0.000 0.444 865 W N 4.253 125.582 121.300 0.049 0.000 2.915 865 W HA 0.517 5.177 4.660 0.001 0.000 0.337 865 W C -1.673 174.890 176.519 0.074 0.000 1.102 865 W CA -0.529 56.855 57.345 0.064 0.000 1.224 865 W CB 0.959 30.447 29.460 0.046 0.000 1.416 865 W HN 0.341 nan 8.180 nan 0.000 0.503 866 I N 7.027 127.126 120.570 -0.785 0.000 2.447 866 I HA 0.216 4.386 4.170 0.001 0.000 0.287 866 I C 0.574 175.916 176.117 -1.292 0.000 1.023 866 I CA -0.991 59.864 61.300 -0.743 0.000 1.083 866 I CB 0.944 38.743 38.000 -0.336 0.000 1.245 866 I HN 0.607 nan 8.210 nan 0.000 0.434 867 C N 2.800 121.390 119.300 -1.184 0.000 2.758 867 C HA 0.156 4.616 4.460 0.001 0.000 0.371 867 C C 1.946 176.792 174.990 -0.239 0.000 1.342 867 C CA 0.001 58.501 59.018 -0.864 0.000 2.257 867 C CB 0.412 28.063 27.740 -0.148 0.000 2.621 867 C HN 0.906 nan 8.230 nan 0.000 0.730 868 T N 1.051 115.570 114.554 -0.058 0.000 2.881 868 T HA -0.052 4.298 4.350 0.001 0.000 0.270 868 T C 1.158 175.767 174.700 -0.151 0.000 1.068 868 T CA 1.910 63.935 62.100 -0.125 0.000 1.131 868 T CB -0.392 68.249 68.868 -0.379 0.000 0.871 868 T HN 0.689 nan 8.240 nan 0.000 0.479 869 F N 0.751 120.656 119.950 -0.076 0.000 2.163 869 F HA 0.000 4.528 4.527 0.001 0.000 0.297 869 F C 2.635 178.415 175.800 -0.033 0.000 1.094 869 F CA -0.043 57.900 58.000 -0.096 0.000 1.290 869 F CB -0.968 37.974 39.000 -0.098 0.000 1.017 869 F HN 0.230 nan 8.300 nan 0.000 0.483 870 C N -1.043 118.349 119.300 0.152 0.000 2.512 870 C HA 0.094 4.554 4.460 0.001 0.000 0.276 870 C C 1.521 176.510 174.990 -0.002 0.000 1.368 870 C CA -0.539 58.516 59.018 0.063 0.000 1.755 870 C CB -0.905 26.852 27.740 0.029 0.000 2.008 870 C HN 0.150 nan 8.230 nan 0.000 0.511 871 R N 2.553 123.026 120.500 -0.045 0.000 2.570 871 R HA 0.027 4.367 4.340 0.001 0.000 0.277 871 R C -0.596 175.675 176.300 -0.048 0.000 1.039 871 R CA 0.384 56.436 56.100 -0.081 0.000 1.065 871 R CB 0.099 30.325 30.300 -0.123 0.000 0.964 871 R HN 0.371 nan 8.270 nan 0.000 0.428 872 D N 3.233 123.599 120.400 -0.056 0.000 2.458 872 D HA -0.049 4.591 4.640 0.001 0.000 0.243 872 D C 1.161 177.435 176.300 -0.043 0.000 1.146 872 D CA 0.111 54.088 54.000 -0.039 0.000 0.877 872 D CB 0.782 41.557 40.800 -0.041 0.000 1.176 872 D HN 0.522 nan 8.370 nan 0.000 0.461 873 L N 2.370 123.576 121.223 -0.027 0.000 2.109 873 L HA -0.096 4.244 4.340 0.001 0.000 0.207 873 L C 2.282 179.136 176.870 -0.027 0.000 1.086 873 L CA 0.585 55.409 54.840 -0.027 0.000 0.760 873 L CB -0.264 41.781 42.059 -0.024 0.000 0.910 873 L HN 0.399 nan 8.230 nan 0.000 0.437 874 S N -0.885 114.800 115.700 -0.025 0.000 2.345 874 S HA 0.003 4.473 4.470 0.001 0.000 0.219 874 S C 0.798 175.383 174.600 -0.026 0.000 1.031 874 S CA 1.081 59.270 58.200 -0.020 0.000 0.984 874 S CB 0.095 63.285 63.200 -0.016 0.000 0.874 874 S HN 0.166 nan 8.310 nan 0.000 0.451 875 K N 1.891 122.270 120.400 -0.034 0.000 2.646 875 K HA 0.375 4.695 4.320 0.001 0.000 0.210 875 K C -3.133 173.430 176.600 -0.061 0.000 1.020 875 K CA -2.085 54.178 56.287 -0.041 0.000 1.040 875 K CB 1.500 33.981 32.500 -0.031 0.000 1.253 875 K HN 0.096 nan 8.250 nan 0.000 0.532 876 P HA -0.003 nan 4.420 nan 0.000 0.262 876 P C 0.331 177.559 177.300 -0.120 0.000 1.182 876 P CA 0.257 63.278 63.100 -0.132 0.000 0.761 876 P CB 0.747 32.332 31.700 -0.192 0.000 0.795 877 E N 1.245 121.373 120.200 -0.119 0.000 2.204 877 E HA -0.039 4.312 4.350 0.001 0.000 0.194 877 E C 0.766 177.308 176.600 -0.097 0.000 0.989 877 E CA 0.769 57.114 56.400 -0.090 0.000 0.824 877 E CB -0.083 29.571 29.700 -0.077 0.000 0.756 877 E HN 0.383 nan 8.360 nan 0.000 0.477 878 V N -2.503 117.318 119.914 -0.154 0.000 3.130 878 V HA 0.493 4.614 4.120 0.001 0.000 0.310 878 V C -0.829 175.116 176.094 -0.249 0.000 1.158 878 V CA -1.206 61.011 62.300 -0.139 0.000 1.029 878 V CB 2.271 34.045 31.823 -0.082 0.000 1.057 878 V HN -0.052 nan 8.190 nan 0.000 0.436 879 E N 1.029 121.131 120.200 -0.163 0.000 2.183 879 E HA 0.497 4.847 4.350 0.001 0.000 0.271 879 E C -1.711 174.850 176.600 -0.066 0.000 0.919 879 E CA -0.764 55.520 56.400 -0.194 0.000 0.781 879 E CB 1.559 31.211 29.700 -0.081 0.000 1.140 879 E HN 0.726 nan 8.360 nan 0.000 0.402 880 Y N 2.645 122.979 120.300 0.056 0.000 2.309 880 Y HA 0.011 4.561 4.550 0.000 0.000 0.327 880 Y C 1.396 177.318 175.900 0.038 0.000 1.172 880 Y CA -0.806 57.344 58.100 0.084 0.000 1.280 880 Y CB 0.615 39.139 38.460 0.106 0.000 1.234 880 Y HN 0.654 nan 8.280 nan 0.000 0.512 881 D N -0.019 120.494 120.400 0.189 0.000 2.190 881 D HA -0.237 4.403 4.640 0.001 0.000 0.200 881 D C 1.726 178.062 176.300 0.060 0.000 0.992 881 D CA 1.798 55.848 54.000 0.084 0.000 0.854 881 D CB -1.126 39.696 40.800 0.038 0.000 0.936 881 D HN 0.584 nan 8.370 nan 0.000 0.462 882 C N -0.959 118.387 119.300 0.076 0.000 2.437 882 C HA 0.064 4.524 4.460 0.001 0.000 0.283 882 C C 1.632 176.649 174.990 0.045 0.000 1.424 882 C CA 0.244 59.287 59.018 0.042 0.000 1.782 882 C CB -0.579 27.181 27.740 0.034 0.000 1.833 882 C HN 0.114 nan 8.230 nan 0.000 0.532 883 D N 1.320 121.765 120.400 0.074 0.000 2.389 883 D HA 0.265 4.905 4.640 0.001 0.000 0.206 883 D C 1.272 177.582 176.300 0.016 0.000 1.055 883 D CA 0.686 54.712 54.000 0.042 0.000 0.856 883 D CB 0.121 40.952 40.800 0.053 0.000 0.957 883 D HN 0.631 nan 8.370 nan 0.000 0.509 884 A N 2.365 125.197 122.820 0.019 0.000 2.587 884 A HA 0.176 4.497 4.320 0.001 0.000 0.233 884 A C -2.067 175.513 177.584 -0.007 0.000 1.049 884 A CA -0.465 51.575 52.037 0.006 0.000 0.754 884 A CB -0.329 18.677 19.000 0.009 0.000 0.977 884 A HN -0.078 nan 8.150 nan 0.000 0.509 885 P HA 0.052 nan 4.420 nan 0.000 0.265 885 P C 1.167 178.450 177.300 -0.028 0.000 1.193 885 P CA 0.565 63.662 63.100 -0.006 0.000 0.765 885 P CB 0.880 32.590 31.700 0.016 0.000 0.823 886 S N 3.246 118.910 115.700 -0.059 0.000 2.377 886 S HA -0.238 4.232 4.470 0.001 0.000 0.224 886 S C 0.615 175.083 174.600 -0.219 0.000 1.042 886 S CA 1.296 59.404 58.200 -0.155 0.000 1.086 886 S CB -1.299 61.777 63.200 -0.207 0.000 0.995 886 S HN 0.548 nan 8.310 nan 0.000 0.428 887 H N 0.350 119.422 119.070 0.004 0.000 2.495 887 H HA 0.462 5.018 4.556 -0.000 0.000 0.350 887 H C 1.498 176.829 175.328 0.006 0.000 1.202 887 H CA -0.102 55.951 56.048 0.007 0.000 1.322 887 H CB 0.639 30.408 29.762 0.011 0.000 1.544 887 H HN 0.328 nan 8.280 nan 0.000 0.565 888 N N 0.278 119.069 118.700 0.151 0.000 2.245 888 N HA -0.091 4.649 4.740 0.001 0.000 0.185 888 N C 0.540 176.093 175.510 0.072 0.000 1.036 888 N CA 0.290 53.388 53.050 0.081 0.000 0.857 888 N CB 0.160 38.682 38.487 0.058 0.000 1.015 888 N HN 0.404 nan 8.380 nan 0.000 0.436 889 S N 1.084 116.825 115.700 0.069 0.000 2.558 889 S HA -0.081 4.389 4.470 0.001 0.000 0.287 889 S C -0.470 174.150 174.600 0.034 0.000 1.321 889 S CA -0.047 58.172 58.200 0.033 0.000 1.048 889 S CB 0.164 63.366 63.200 0.002 0.000 0.844 889 S HN 0.217 nan 8.310 nan 0.000 0.512 890 E N 3.040 123.252 120.200 0.020 0.000 2.606 890 E HA -0.050 4.300 4.350 0.001 0.000 0.248 890 E C 0.074 176.685 176.600 0.018 0.000 1.005 890 E CA 0.527 56.939 56.400 0.020 0.000 0.946 890 E CB 0.251 29.959 29.700 0.013 0.000 0.928 890 E HN 0.387 nan 8.360 nan 0.000 0.494 891 K N 3.073 123.494 120.400 0.034 0.000 2.485 891 K HA -0.016 4.304 4.320 0.001 0.000 0.277 891 K C 0.399 177.016 176.600 0.029 0.000 0.990 891 K CA -0.014 56.298 56.287 0.041 0.000 0.994 891 K CB 0.437 32.973 32.500 0.060 0.000 0.906 891 K HN 0.241 nan 8.250 nan 0.000 0.488 892 K N 3.481 123.896 120.400 0.026 0.000 2.322 892 K HA 0.028 4.349 4.320 0.001 0.000 0.283 892 K C -0.556 176.068 176.600 0.040 0.000 1.042 892 K CA 0.114 56.415 56.287 0.023 0.000 0.958 892 K CB 0.550 33.059 32.500 0.016 0.000 0.984 892 K HN 0.386 nan 8.250 nan 0.000 0.473 893 K N 2.510 122.931 120.400 0.035 0.000 2.412 893 K HA 0.042 4.363 4.320 0.001 0.000 0.284 893 K C -0.253 176.378 176.600 0.052 0.000 1.046 893 K CA 0.241 56.554 56.287 0.043 0.000 0.999 893 K CB 0.319 32.839 32.500 0.034 0.000 0.941 893 K HN 0.477 nan 8.250 nan 0.000 0.474 894 T N 4.057 118.655 114.554 0.074 0.000 2.793 894 T HA -0.004 4.346 4.350 0.001 0.000 0.289 894 T C 0.146 174.885 174.700 0.065 0.000 0.956 894 T CA 0.054 62.209 62.100 0.092 0.000 1.177 894 T CB 0.094 69.052 68.868 0.150 0.000 0.897 894 T HN 0.431 nan 8.240 nan 0.000 0.533 895 E N 1.504 121.731 120.200 0.045 0.000 2.318 895 E HA 0.458 4.808 4.350 0.001 0.000 0.265 895 E C 1.199 177.814 176.600 0.024 0.000 1.069 895 E CA -0.621 55.797 56.400 0.029 0.000 0.893 895 E CB 0.597 30.307 29.700 0.017 0.000 1.076 895 E HN 0.802 nan 8.360 nan 0.000 0.414 896 G N 1.256 110.069 108.800 0.021 0.000 2.379 896 G HA2 -0.240 3.721 3.960 0.001 0.000 0.297 896 G HA3 -0.240 3.721 3.960 0.001 0.000 0.297 896 G C -0.522 174.392 174.900 0.024 0.000 1.004 896 G CA 0.665 45.775 45.100 0.016 0.000 0.921 896 G HN 0.216 nan 8.290 nan 0.000 0.511 897 L N -0.397 120.852 121.223 0.042 0.000 2.470 897 L HA 0.679 5.019 4.340 0.001 0.000 0.268 897 L C -0.433 176.478 176.870 0.069 0.000 0.964 897 L CA -1.019 53.857 54.840 0.061 0.000 0.839 897 L CB 2.406 44.520 42.059 0.092 0.000 1.276 897 L HN 0.056 nan 8.230 nan 0.000 0.403 898 V N 5.295 125.250 119.914 0.068 0.000 2.350 898 V HA 0.517 4.637 4.120 0.001 0.000 0.276 898 V C 0.093 176.242 176.094 0.091 0.000 1.028 898 V CA -0.570 61.773 62.300 0.071 0.000 0.860 898 V CB 1.118 32.976 31.823 0.060 0.000 0.990 898 V HN 0.714 nan 8.190 nan 0.000 0.453 899 K N 4.019 124.476 120.400 0.095 0.000 2.238 899 K HA 0.662 4.983 4.320 0.001 0.000 0.239 899 K C -0.697 175.976 176.600 0.121 0.000 0.987 899 K CA -0.946 55.408 56.287 0.111 0.000 0.857 899 K CB 2.180 34.738 32.500 0.097 0.000 1.154 899 K HN 0.430 nan 8.250 nan 0.000 0.439 900 L N 1.830 123.147 121.223 0.156 0.000 2.483 900 L HA 0.031 4.371 4.340 0.001 0.000 0.276 900 L C 1.035 177.988 176.870 0.138 0.000 1.213 900 L CA -0.008 54.940 54.840 0.180 0.000 0.843 900 L CB 0.249 42.459 42.059 0.251 0.000 1.107 900 L HN 0.809 nan 8.230 nan 0.000 0.487 901 T N -0.545 114.089 114.554 0.134 0.000 2.813 901 T HA 0.139 4.490 4.350 0.001 0.000 0.297 901 T C -1.847 172.914 174.700 0.101 0.000 1.036 901 T CA -1.449 60.712 62.100 0.102 0.000 1.044 901 T CB 0.982 69.908 68.868 0.097 0.000 0.993 901 T HN 0.379 nan 8.240 nan 0.000 0.535 902 P HA 0.028 nan 4.420 nan 0.000 0.217 902 P C 1.633 178.966 177.300 0.055 0.000 1.150 902 P CA 0.767 63.898 63.100 0.053 0.000 0.832 902 P CB -0.067 31.649 31.700 0.027 0.000 0.787 903 I N -0.259 120.346 120.570 0.059 0.000 2.226 903 I HA -0.244 3.926 4.170 0.001 0.000 0.245 903 I C 1.748 177.920 176.117 0.092 0.000 1.100 903 I CA 1.575 62.907 61.300 0.053 0.000 1.374 903 I CB -0.556 37.471 38.000 0.047 0.000 1.057 903 I HN -0.026 nan 8.210 nan 0.000 0.413 904 D N 0.536 121.034 120.400 0.163 0.000 2.183 904 D HA -0.187 4.454 4.640 0.001 0.000 0.203 904 D C 2.050 178.486 176.300 0.226 0.000 0.969 904 D CA 0.982 55.156 54.000 0.291 0.000 0.842 904 D CB -0.093 40.936 40.800 0.382 0.000 0.957 904 D HN 0.338 nan 8.370 nan 0.000 0.484 905 K N 1.178 121.664 120.400 0.144 0.000 2.097 905 K HA -0.079 4.242 4.320 0.001 0.000 0.205 905 K C 2.081 178.688 176.600 0.013 0.000 1.050 905 K CA 0.751 57.080 56.287 0.071 0.000 0.938 905 K CB 0.209 32.757 32.500 0.080 0.000 0.718 905 K HN -0.056 nan 8.250 nan 0.000 0.442 906 R N 0.452 120.971 120.500 0.031 0.000 2.115 906 R HA -0.061 4.279 4.340 0.001 0.000 0.230 906 R C 2.247 178.550 176.300 0.005 0.000 1.111 906 R CA 1.293 57.401 56.100 0.013 0.000 0.976 906 R CB -0.031 30.273 30.300 0.006 0.000 0.870 906 R HN 0.176 nan 8.270 nan 0.000 0.445 907 K N -0.000 120.412 120.400 0.021 0.000 2.057 907 K HA -0.142 4.178 4.320 0.001 0.000 0.206 907 K C 2.250 178.851 176.600 0.002 0.000 1.050 907 K CA 1.273 57.574 56.287 0.023 0.000 0.935 907 K CB -0.301 32.225 32.500 0.044 0.000 0.715 907 K HN 0.170 nan 8.250 nan 0.000 0.439 908 C N 1.801 120.996 119.300 -0.174 0.000 2.422 908 C HA -0.078 4.383 4.460 0.001 0.000 0.279 908 C C 2.174 177.118 174.990 -0.076 0.000 1.305 908 C CA 0.984 59.761 59.018 -0.401 0.000 1.757 908 C CB -0.654 26.425 27.740 -1.102 0.000 1.962 908 C HN 0.433 nan 8.230 nan 0.000 0.499 909 E N -0.154 120.010 120.200 -0.061 0.000 2.110 909 E HA -0.223 4.127 4.350 0.001 0.000 0.193 909 E C 2.400 178.977 176.600 -0.038 0.000 0.988 909 E CA 1.034 57.410 56.400 -0.040 0.000 0.804 909 E CB -0.236 29.432 29.700 -0.054 0.000 0.745 909 E HN 0.613 nan 8.360 nan 0.000 0.458 910 R N 0.823 121.326 120.500 0.005 0.000 2.066 910 R HA -0.093 4.247 4.340 0.001 0.000 0.232 910 R C 2.372 178.849 176.300 0.296 0.000 1.131 910 R CA 0.849 56.990 56.100 0.067 0.000 0.955 910 R CB -0.160 30.239 30.300 0.165 0.000 0.851 910 R HN 0.130 nan 8.270 nan 0.000 0.432 911 L N 0.658 122.045 121.223 0.273 0.000 2.013 911 L HA -0.252 4.089 4.340 0.001 0.000 0.212 911 L C 2.461 179.574 176.870 0.404 0.000 1.073 911 L CA 1.377 56.387 54.840 0.284 0.000 0.753 911 L CB -0.434 41.659 42.059 0.058 0.000 0.890 911 L HN 0.309 nan 8.230 nan 0.000 0.432 912 L N -1.030 120.458 121.223 0.441 0.000 2.017 912 L HA -0.254 4.086 4.340 0.001 0.000 0.208 912 L C 2.538 179.703 176.870 0.492 0.000 1.073 912 L CA 0.854 56.009 54.840 0.525 0.000 0.745 912 L CB -0.417 41.884 42.059 0.404 0.000 0.894 912 L HN 0.245 nan 8.230 nan 0.000 0.432 913 L N -0.818 120.550 121.223 0.242 0.000 2.083 913 L HA -0.202 4.139 4.340 0.001 0.000 0.209 913 L C 2.261 179.396 176.870 0.442 0.000 1.083 913 L CA 1.728 56.628 54.840 0.100 0.000 0.752 913 L CB -0.591 41.115 42.059 -0.588 0.000 0.899 913 L HN 0.024 nan 8.230 nan 0.000 0.433 914 F N -0.910 119.385 119.950 0.576 0.000 2.095 914 F HA -0.276 4.251 4.527 0.001 0.000 0.298 914 F C 2.261 178.456 175.800 0.658 0.000 1.104 914 F CA 1.519 59.934 58.000 0.690 0.000 1.232 914 F CB -0.264 39.018 39.000 0.470 0.000 0.987 914 F HN 0.015 nan 8.300 nan 0.000 0.475 915 L N -1.781 119.890 121.223 0.747 0.000 2.056 915 L HA -0.250 4.090 4.340 0.001 0.000 0.207 915 L C 2.243 179.397 176.870 0.474 0.000 1.078 915 L CA 1.333 56.527 54.840 0.590 0.000 0.749 915 L CB -0.920 41.420 42.059 0.468 0.000 0.901 915 L HN 0.160 nan 8.230 nan 0.000 0.433 916 Y N -0.617 119.923 120.300 0.400 0.000 2.207 916 Y HA -0.296 4.255 4.550 0.001 0.000 0.287 916 Y C 2.719 178.814 175.900 0.325 0.000 1.156 916 Y CA 1.410 59.698 58.100 0.312 0.000 1.182 916 Y CB -0.324 38.278 38.460 0.237 0.000 0.979 916 Y HN 0.242 nan 8.280 nan 0.000 0.521 917 C N -1.268 118.364 119.300 0.554 0.000 2.481 917 C HA -0.072 4.388 4.460 0.001 0.000 0.275 917 C C 1.242 176.423 174.990 0.318 0.000 1.419 917 C CA -0.203 59.076 59.018 0.435 0.000 1.773 917 C CB -1.577 26.460 27.740 0.495 0.000 1.862 917 C HN 0.349 nan 8.230 nan 0.000 0.530 918 H N 1.838 121.059 119.070 0.252 0.000 2.897 918 H HA -0.006 4.550 4.556 0.001 0.000 0.347 918 H C 0.973 176.349 175.328 0.079 0.000 1.068 918 H CA 0.952 57.039 56.048 0.066 0.000 1.426 918 H CB 0.570 30.320 29.762 -0.021 0.000 1.410 918 H HN 0.479 nan 8.280 nan 0.000 0.597 919 E N 3.275 123.398 120.200 -0.129 0.000 2.209 919 E HA -0.135 4.216 4.350 0.001 0.000 0.196 919 E C 1.210 177.917 176.600 0.178 0.000 0.993 919 E CA 0.789 57.200 56.400 0.019 0.000 0.819 919 E CB 0.217 29.862 29.700 -0.090 0.000 0.745 919 E HN 0.576 nan 8.360 nan 0.000 0.477 920 M N 0.166 120.013 119.600 0.412 0.000 2.453 920 M HA 0.070 4.550 4.480 0.001 0.000 0.239 920 M C 1.778 178.287 176.300 0.349 0.000 1.151 920 M CA 0.461 55.962 55.300 0.334 0.000 0.989 920 M CB -0.025 32.770 32.600 0.325 0.000 1.548 920 M HN 0.014 nan 8.290 nan 0.000 0.479 921 S N 0.042 115.943 115.700 0.334 0.000 2.496 921 S HA -0.037 4.433 4.470 0.001 0.000 0.224 921 S C 1.752 176.475 174.600 0.205 0.000 0.996 921 S CA 0.077 58.477 58.200 0.333 0.000 0.927 921 S CB -0.359 63.006 63.200 0.275 0.000 0.774 921 S HN 0.372 nan 8.310 nan 0.000 0.524 922 L N 2.565 123.860 121.223 0.120 0.000 2.021 922 L HA -0.024 4.317 4.340 0.001 0.000 0.215 922 L C 2.662 179.470 176.870 -0.103 0.000 1.074 922 L CA 1.974 56.833 54.840 0.032 0.000 0.760 922 L CB -1.325 40.747 42.059 0.022 0.000 0.889 922 L HN 0.436 nan 8.230 nan 0.000 0.433 923 A N -2.142 120.503 122.820 -0.292 0.000 2.172 923 A HA -0.103 4.218 4.320 0.001 0.000 0.216 923 A C 1.386 178.489 177.584 -0.802 0.000 1.154 923 A CA 1.325 52.997 52.037 -0.607 0.000 0.701 923 A CB -0.790 17.703 19.000 -0.846 0.000 0.789 923 A HN 0.502 nan 8.150 nan 0.000 0.465 924 F N -1.276 118.660 119.950 -0.023 0.000 2.683 924 F HA 0.224 4.752 4.527 0.000 0.000 0.306 924 F C 1.949 177.681 175.800 -0.113 0.000 1.102 924 F CA -0.332 57.630 58.000 -0.064 0.000 1.244 924 F CB -0.008 38.968 39.000 -0.041 0.000 1.029 924 F HN 0.166 nan 8.300 nan 0.000 0.545 925 Q N 0.086 119.886 119.800 0.001 0.000 2.089 925 Q HA 0.005 4.345 4.340 0.001 0.000 0.195 925 Q C 0.052 176.064 176.000 0.020 0.000 0.963 925 Q CA 0.940 56.721 55.803 -0.036 0.000 0.834 925 Q CB 0.269 29.052 28.738 0.074 0.000 0.906 925 Q HN 0.246 nan 8.270 nan 0.000 0.452 926 D N 0.046 120.452 120.400 0.009 0.000 2.414 926 D HA 0.333 4.973 4.640 0.001 0.000 0.241 926 D C -2.498 173.791 176.300 -0.018 0.000 1.008 926 D CA -1.769 52.237 54.000 0.011 0.000 1.001 926 D CB 1.042 41.849 40.800 0.012 0.000 1.277 926 D HN -0.191 nan 8.370 nan 0.000 0.538 927 P HA -0.018 nan 4.420 nan 0.000 0.266 927 P C -0.239 177.036 177.300 -0.043 0.000 1.193 927 P CA -0.153 62.954 63.100 0.012 0.000 0.770 927 P CB 0.518 32.244 31.700 0.043 0.000 0.836 928 V N 5.465 125.310 119.914 -0.115 0.000 2.585 928 V HA 0.054 4.174 4.120 0.001 0.000 0.296 928 V C -1.767 174.256 176.094 -0.118 0.000 1.035 928 V CA -0.981 61.116 62.300 -0.339 0.000 1.084 928 V CB -0.241 30.952 31.823 -1.050 0.000 0.953 928 V HN 0.605 nan 8.190 nan 0.000 0.483 929 P HA 0.086 nan 4.420 nan 0.000 0.266 929 P C 0.922 178.273 177.300 0.085 0.000 1.195 929 P CA 0.017 63.104 63.100 -0.022 0.000 0.768 929 P CB 0.455 32.124 31.700 -0.053 0.000 0.838 930 L N 1.518 122.804 121.223 0.104 0.000 2.265 930 L HA -0.155 4.186 4.340 0.001 0.000 0.215 930 L C 2.119 179.062 176.870 0.121 0.000 1.117 930 L CA 1.845 56.773 54.840 0.147 0.000 0.782 930 L CB -1.106 40.959 42.059 0.010 0.000 0.914 930 L HN 0.510 nan 8.230 nan 0.000 0.441 931 T N -3.456 111.133 114.554 0.059 0.000 3.007 931 T HA -0.007 4.343 4.350 0.001 0.000 0.270 931 T C 0.852 175.583 174.700 0.052 0.000 1.107 931 T CA -0.055 62.072 62.100 0.045 0.000 1.118 931 T CB -0.609 68.272 68.868 0.020 0.000 0.889 931 T HN 0.006 nan 8.240 nan 0.000 0.506 932 V N 4.254 124.188 119.914 0.033 0.000 2.421 932 V HA 0.185 4.305 4.120 0.001 0.000 0.271 932 V C -2.084 174.084 176.094 0.123 0.000 1.031 932 V CA -1.792 60.530 62.300 0.037 0.000 1.032 932 V CB 0.108 31.856 31.823 -0.125 0.000 1.009 932 V HN 0.289 nan 8.190 nan 0.000 0.477 933 P HA 0.035 nan 4.420 nan 0.000 0.260 933 P C 0.375 177.829 177.300 0.256 0.000 1.172 933 P CA 0.570 63.778 63.100 0.179 0.000 0.760 933 P CB 0.161 31.950 31.700 0.149 0.000 0.773 934 D N 0.386 120.902 120.400 0.194 0.000 3.006 934 D HA -0.290 4.350 4.640 0.001 0.000 0.208 934 D C 0.916 177.314 176.300 0.163 0.000 1.116 934 D CA 1.111 55.225 54.000 0.191 0.000 0.998 934 D CB -1.656 39.268 40.800 0.205 0.000 1.124 934 D HN 0.476 nan 8.370 nan 0.000 0.413 935 Y N 0.303 120.552 120.300 -0.084 0.000 2.040 935 Y HA -0.314 4.236 4.550 0.001 0.000 0.275 935 Y C 2.118 177.733 175.900 -0.475 0.000 1.171 935 Y CA 2.315 60.056 58.100 -0.598 0.000 1.123 935 Y CB -0.604 37.281 38.460 -0.958 0.000 0.963 935 Y HN 0.172 nan 8.280 nan 0.000 0.493 936 Y N -0.486 119.800 120.300 -0.024 0.000 2.578 936 Y HA -0.028 4.523 4.550 0.001 0.000 0.297 936 Y C 1.973 177.837 175.900 -0.060 0.000 1.176 936 Y CA 0.710 58.779 58.100 -0.052 0.000 1.315 936 Y CB -0.204 38.278 38.460 0.036 0.000 1.031 936 Y HN 0.029 nan 8.280 nan 0.000 0.524 937 K N -0.488 119.935 120.400 0.039 0.000 2.211 937 K HA 0.054 4.374 4.320 0.001 0.000 0.201 937 K C 1.551 178.144 176.600 -0.011 0.000 1.052 937 K CA 0.657 56.967 56.287 0.038 0.000 0.973 937 K CB 0.053 32.589 32.500 0.059 0.000 0.766 937 K HN 0.141 nan 8.250 nan 0.000 0.466 938 I N 0.455 120.981 120.570 -0.072 0.000 2.512 938 I HA 0.029 4.199 4.170 0.001 0.000 0.247 938 I C 0.503 176.519 176.117 -0.169 0.000 1.094 938 I CA 0.367 61.620 61.300 -0.080 0.000 1.427 938 I CB -0.372 37.634 38.000 0.010 0.000 1.149 938 I HN -0.084 nan 8.210 nan 0.000 0.438 939 I N 3.213 123.546 120.570 -0.395 0.000 2.308 939 I HA 0.086 4.256 4.170 0.001 0.000 0.293 939 I C 1.404 177.418 176.117 -0.171 0.000 1.078 939 I CA 0.096 61.166 61.300 -0.382 0.000 1.292 939 I CB 0.703 38.230 38.000 -0.788 0.000 1.423 939 I HN 0.144 nan 8.210 nan 0.000 0.493 940 K N 4.478 124.837 120.400 -0.068 0.000 2.186 940 K HA 0.016 4.336 4.320 0.001 0.000 0.202 940 K C 0.245 176.863 176.600 0.030 0.000 1.052 940 K CA 0.870 57.158 56.287 0.002 0.000 0.965 940 K CB 0.075 32.575 32.500 -0.001 0.000 0.746 940 K HN 0.521 nan 8.250 nan 0.000 0.457 941 N N 2.270 120.977 118.700 0.012 0.000 3.012 941 N HA 0.143 4.883 4.740 0.001 0.000 0.270 941 N C -2.682 172.852 175.510 0.040 0.000 1.469 941 N CA -1.190 51.877 53.050 0.029 0.000 0.928 941 N CB 1.262 39.757 38.487 0.014 0.000 1.219 941 N HN 0.038 nan 8.380 nan 0.000 0.492 942 P HA 0.086 nan 4.420 nan 0.000 0.270 942 P C -0.662 176.685 177.300 0.078 0.000 1.223 942 P CA -0.203 62.977 63.100 0.134 0.000 0.785 942 P CB 1.068 32.956 31.700 0.313 0.000 0.923 943 M N 2.050 121.681 119.600 0.052 0.000 2.471 943 M HA 0.381 4.861 4.480 0.001 0.000 0.284 943 M C -2.166 174.116 176.300 -0.031 0.000 1.203 943 M CA -0.415 54.878 55.300 -0.012 0.000 0.915 943 M CB 1.886 34.446 32.600 -0.068 0.000 1.734 943 M HN 0.519 nan 8.290 nan 0.000 0.485 944 D N 1.504 121.868 120.400 -0.060 0.000 2.615 944 D HA 0.419 5.059 4.640 0.001 0.000 0.267 944 D C -0.039 176.191 176.300 -0.118 0.000 1.236 944 D CA -0.826 53.138 54.000 -0.061 0.000 0.839 944 D CB 0.718 41.510 40.800 -0.013 0.000 1.380 944 D HN 0.538 nan 8.370 nan 0.000 0.433 945 L N 0.129 121.269 121.223 -0.138 0.000 2.083 945 L HA -0.127 4.214 4.340 0.001 0.000 0.209 945 L C 2.328 179.192 176.870 -0.011 0.000 1.083 945 L CA 1.759 56.482 54.840 -0.195 0.000 0.752 945 L CB -0.638 41.122 42.059 -0.498 0.000 0.899 945 L HN 0.634 nan 8.230 nan 0.000 0.433 946 S N -1.700 114.044 115.700 0.074 0.000 2.423 946 S HA -0.151 4.319 4.470 0.001 0.000 0.231 946 S C 1.886 176.525 174.600 0.064 0.000 1.014 946 S CA 1.494 59.786 58.200 0.153 0.000 0.965 946 S CB -0.598 62.685 63.200 0.139 0.000 0.785 946 S HN 0.346 nan 8.310 nan 0.000 0.495 947 T N 2.608 117.172 114.554 0.016 0.000 2.857 947 T HA 0.209 4.559 4.350 0.001 0.000 0.266 947 T C 1.698 176.401 174.700 0.005 0.000 1.048 947 T CA 1.257 63.357 62.100 0.001 0.000 1.139 947 T CB -0.386 68.476 68.868 -0.011 0.000 0.874 947 T HN 0.410 nan 8.240 nan 0.000 0.455 948 I N 0.901 121.457 120.570 -0.024 0.000 2.252 948 I HA -0.141 4.029 4.170 0.001 0.000 0.245 948 I C 2.606 178.770 176.117 0.080 0.000 1.102 948 I CA 1.177 62.483 61.300 0.010 0.000 1.385 948 I CB -0.319 37.496 38.000 -0.308 0.000 1.064 948 I HN 0.183 nan 8.210 nan 0.000 0.414 949 K N 1.428 121.867 120.400 0.065 0.000 2.009 949 K HA -0.246 4.074 4.320 0.001 0.000 0.210 949 K C 2.155 178.788 176.600 0.055 0.000 1.049 949 K CA 1.710 58.050 56.287 0.088 0.000 0.929 949 K CB 0.082 32.663 32.500 0.134 0.000 0.714 949 K HN -0.017 nan 8.250 nan 0.000 0.440 950 K N 0.725 121.146 120.400 0.036 0.000 2.026 950 K HA -0.077 4.243 4.320 0.001 0.000 0.208 950 K C 2.116 178.708 176.600 -0.013 0.000 1.048 950 K CA 1.490 57.781 56.287 0.006 0.000 0.929 950 K CB -0.214 32.283 32.500 -0.004 0.000 0.713 950 K HN 0.184 nan 8.250 nan 0.000 0.439 951 R N 0.025 120.506 120.500 -0.032 0.000 2.120 951 R HA -0.105 4.236 4.340 0.001 0.000 0.234 951 R C 2.149 178.391 176.300 -0.097 0.000 1.123 951 R CA 1.066 57.075 56.100 -0.152 0.000 0.975 951 R CB -0.468 29.616 30.300 -0.361 0.000 0.866 951 R HN 0.090 nan 8.270 nan 0.000 0.446 952 L N 1.032 122.323 121.223 0.114 0.000 2.056 952 L HA -0.149 4.191 4.340 0.001 0.000 0.207 952 L C 2.222 179.142 176.870 0.082 0.000 1.078 952 L CA 1.776 56.737 54.840 0.202 0.000 0.749 952 L CB -0.367 41.801 42.059 0.182 0.000 0.901 952 L HN 0.107 nan 8.230 nan 0.000 0.433 953 Q N -0.367 119.455 119.800 0.036 0.000 2.378 953 Q HA -0.055 4.285 4.340 0.001 0.000 0.205 953 Q C 0.227 176.215 176.000 -0.019 0.000 0.954 953 Q CA 0.125 55.933 55.803 0.008 0.000 0.901 953 Q CB 0.143 28.881 28.738 -0.001 0.000 0.981 953 Q HN 0.537 nan 8.270 nan 0.000 0.483 954 E N 1.514 121.696 120.200 -0.029 0.000 2.392 954 E HA -0.030 4.321 4.350 0.001 0.000 0.264 954 E C -0.786 175.766 176.600 -0.080 0.000 1.024 954 E CA -0.259 56.112 56.400 -0.048 0.000 0.903 954 E CB 0.556 30.229 29.700 -0.044 0.000 0.963 954 E HN 0.153 nan 8.360 nan 0.000 0.432 955 D N 1.579 121.896 120.400 -0.137 0.000 2.424 955 D HA -0.018 4.622 4.640 0.001 0.000 0.244 955 D C -0.514 175.624 176.300 -0.270 0.000 1.134 955 D CA 0.457 54.241 54.000 -0.359 0.000 0.881 955 D CB 0.260 40.752 40.800 -0.513 0.000 1.191 955 D HN 0.450 nan 8.370 nan 0.000 0.445 956 Y N -0.405 119.900 120.300 0.009 0.000 3.178 956 Y HA -0.278 4.272 4.550 -0.000 0.000 0.200 956 Y C 0.990 176.882 175.900 -0.014 0.000 1.427 956 Y CA -0.008 58.095 58.100 0.005 0.000 1.250 956 Y CB -1.851 36.609 38.460 0.001 0.000 1.421 956 Y HN 0.202 nan 8.280 nan 0.000 0.506 957 S N 1.377 117.113 115.700 0.059 0.000 2.580 957 S HA 0.253 4.723 4.470 0.001 0.000 0.266 957 S C 1.367 175.954 174.600 -0.021 0.000 1.354 957 S CA -0.106 58.086 58.200 -0.012 0.000 1.008 957 S CB 0.567 63.770 63.200 0.004 0.000 0.898 957 S HN 0.519 nan 8.310 nan 0.000 0.555 958 M N 1.443 120.945 119.600 -0.163 0.000 2.556 958 M HA 0.274 4.754 4.480 0.001 0.000 0.245 958 M C -0.954 175.337 176.300 -0.015 0.000 1.128 958 M CA 0.111 55.338 55.300 -0.122 0.000 1.069 958 M CB -0.133 32.351 32.600 -0.192 0.000 1.469 958 M HN 0.442 nan 8.290 nan 0.000 0.494 959 Y N 2.119 122.478 120.300 0.099 0.000 2.383 959 Y HA 0.366 4.917 4.550 0.001 0.000 0.344 959 Y C 1.293 177.265 175.900 0.119 0.000 0.986 959 Y CA -1.227 56.952 58.100 0.133 0.000 1.175 959 Y CB 0.814 39.417 38.460 0.238 0.000 1.152 959 Y HN 0.315 nan 8.280 nan 0.000 0.511 960 S N 1.518 117.360 115.700 0.238 0.000 2.520 960 S HA 0.246 4.716 4.470 0.001 0.000 0.219 960 S C 0.080 174.751 174.600 0.119 0.000 1.028 960 S CA -0.357 57.935 58.200 0.154 0.000 0.921 960 S CB 0.139 63.401 63.200 0.103 0.000 0.844 960 S HN 0.635 nan 8.310 nan 0.000 0.495 961 K N -0.310 120.142 120.400 0.087 0.000 2.556 961 K HA 0.539 4.860 4.320 0.001 0.000 0.274 961 K C -3.116 173.378 176.600 -0.175 0.000 0.966 961 K CA -1.977 54.307 56.287 -0.005 0.000 0.865 961 K CB 1.074 33.551 32.500 -0.039 0.000 1.444 961 K HN -0.327 nan 8.250 nan 0.000 0.433 962 P HA -0.200 nan 4.420 nan 0.000 0.216 962 P C 0.398 177.038 177.300 -1.099 0.000 1.153 962 P CA 1.470 63.993 63.100 -0.962 0.000 0.858 962 P CB 0.147 31.418 31.700 -0.715 0.000 0.789 963 E N -0.786 119.078 120.200 -0.560 0.000 2.267 963 E HA -0.177 4.174 4.350 0.001 0.000 0.197 963 E C 1.590 178.008 176.600 -0.302 0.000 0.998 963 E CA 1.078 57.252 56.400 -0.376 0.000 0.830 963 E CB -0.802 28.772 29.700 -0.211 0.000 0.751 963 E HN 0.333 nan 8.360 nan 0.000 0.491 964 D N -0.341 119.884 120.400 -0.292 0.000 2.097 964 D HA -0.141 4.499 4.640 0.001 0.000 0.197 964 D C 1.754 177.955 176.300 -0.166 0.000 0.984 964 D CA 1.022 54.970 54.000 -0.086 0.000 0.826 964 D CB -0.305 40.579 40.800 0.141 0.000 0.973 964 D HN 0.385 nan 8.370 nan 0.000 0.460 965 F N 0.072 119.783 119.950 -0.397 0.000 2.367 965 F HA 0.076 4.604 4.527 0.001 0.000 0.298 965 F C 2.050 177.820 175.800 -0.049 0.000 1.094 965 F CA 0.121 57.738 58.000 -0.639 0.000 1.409 965 F CB -1.093 37.379 39.000 -0.879 0.000 1.064 965 F HN -0.231 nan 8.300 nan 0.000 0.528 966 V N 1.442 121.349 119.914 -0.012 0.000 2.407 966 V HA -0.255 3.866 4.120 0.001 0.000 0.248 966 V C 2.927 179.138 176.094 0.195 0.000 1.055 966 V CA 1.779 64.254 62.300 0.291 0.000 1.049 966 V CB -1.408 30.442 31.823 0.046 0.000 0.662 966 V HN 0.544 nan 8.190 nan 0.000 0.455 967 A N -0.312 122.537 122.820 0.048 0.000 1.933 967 A HA -0.243 4.077 4.320 0.001 0.000 0.218 967 A C 1.993 179.589 177.584 0.019 0.000 1.175 967 A CA 2.003 54.062 52.037 0.037 0.000 0.628 967 A CB -0.544 18.466 19.000 0.016 0.000 0.814 967 A HN 0.520 nan 8.150 nan 0.000 0.444 968 D N -1.064 119.340 120.400 0.005 0.000 2.117 968 D HA -0.066 4.574 4.640 0.001 0.000 0.198 968 D C 1.546 177.716 176.300 -0.217 0.000 0.982 968 D CA 0.906 54.862 54.000 -0.074 0.000 0.828 968 D CB -0.358 40.419 40.800 -0.039 0.000 0.967 968 D HN 0.420 nan 8.370 nan 0.000 0.464 969 F N 1.233 121.044 119.950 -0.232 0.000 2.095 969 F HA -0.084 4.443 4.527 0.001 0.000 0.298 969 F C 2.466 177.846 175.800 -0.701 0.000 1.104 969 F CA 1.176 58.842 58.000 -0.557 0.000 1.232 969 F CB -0.170 38.324 39.000 -0.843 0.000 0.987 969 F HN -0.126 nan 8.300 nan 0.000 0.475 970 R N -0.402 120.020 120.500 -0.129 0.000 2.148 970 R HA -0.123 4.218 4.340 0.001 0.000 0.227 970 R C 2.064 178.318 176.300 -0.078 0.000 1.103 970 R CA 0.812 56.917 56.100 0.009 0.000 0.983 970 R CB -0.727 29.659 30.300 0.143 0.000 0.874 970 R HN 0.260 nan 8.270 nan 0.000 0.451 971 L N 1.278 122.426 121.223 -0.125 0.000 2.141 971 L HA -0.088 4.252 4.340 0.001 0.000 0.209 971 L C 1.894 178.668 176.870 -0.161 0.000 1.094 971 L CA 1.461 56.244 54.840 -0.095 0.000 0.763 971 L CB -0.232 41.786 42.059 -0.069 0.000 0.908 971 L HN 0.071 nan 8.230 nan 0.000 0.437 972 I N -1.333 119.021 120.570 -0.361 0.000 2.179 972 I HA -0.309 3.861 4.170 0.001 0.000 0.242 972 I C 2.058 177.939 176.117 -0.392 0.000 1.088 972 I CA 1.289 62.331 61.300 -0.429 0.000 1.357 972 I CB -0.418 37.142 38.000 -0.735 0.000 1.051 972 I HN 0.162 nan 8.210 nan 0.000 0.409 973 F N 0.876 120.744 119.950 -0.137 0.000 2.259 973 F HA -0.122 4.406 4.527 0.001 0.000 0.298 973 F C 2.644 178.420 175.800 -0.040 0.000 1.088 973 F CA 0.855 58.768 58.000 -0.145 0.000 1.358 973 F CB -1.086 37.827 39.000 -0.145 0.000 1.040 973 F HN 0.079 nan 8.300 nan 0.000 0.505 974 Q N 0.144 120.010 119.800 0.109 0.000 2.079 974 Q HA -0.163 4.178 4.340 0.001 0.000 0.200 974 Q C 1.910 177.960 176.000 0.083 0.000 0.974 974 Q CA 1.307 57.163 55.803 0.087 0.000 0.840 974 Q CB -0.308 28.461 28.738 0.052 0.000 0.898 974 Q HN 0.351 nan 8.270 nan 0.000 0.430 975 N N 0.483 119.225 118.700 0.070 0.000 2.120 975 N HA -0.151 4.589 4.740 0.001 0.000 0.188 975 N C 1.859 177.492 175.510 0.205 0.000 1.024 975 N CA 0.946 54.055 53.050 0.098 0.000 0.852 975 N CB -0.714 37.830 38.487 0.096 0.000 1.003 975 N HN 0.263 nan 8.380 nan 0.000 0.424 976 C N 1.112 120.557 119.300 0.241 0.000 2.436 976 C HA 0.034 4.495 4.460 0.001 0.000 0.277 976 C C 2.774 177.921 174.990 0.262 0.000 1.241 976 C CA 1.335 60.557 59.018 0.339 0.000 1.721 976 C CB -1.211 26.753 27.740 0.375 0.000 2.043 976 C HN 0.471 nan 8.230 nan 0.000 0.472 977 A N -0.390 122.539 122.820 0.182 0.000 1.969 977 A HA -0.160 4.160 4.320 0.001 0.000 0.218 977 A C 2.034 179.680 177.584 0.103 0.000 1.169 977 A CA 1.981 54.093 52.037 0.126 0.000 0.635 977 A CB -0.749 18.308 19.000 0.095 0.000 0.810 977 A HN 0.809 nan 8.150 nan 0.000 0.445 978 E N -1.312 118.955 120.200 0.113 0.000 2.046 978 E HA -0.139 4.212 4.350 0.001 0.000 0.190 978 E C 1.644 178.304 176.600 0.100 0.000 0.982 978 E CA 1.418 57.867 56.400 0.082 0.000 0.800 978 E CB -0.289 29.448 29.700 0.061 0.000 0.756 978 E HN 0.572 nan 8.360 nan 0.000 0.449 979 F N 0.767 120.726 119.950 0.014 0.000 2.219 979 F HA 0.204 4.732 4.527 0.001 0.000 0.294 979 F C 0.133 175.971 175.800 0.062 0.000 1.086 979 F CA 0.388 58.398 58.000 0.016 0.000 1.330 979 F CB 0.050 39.079 39.000 0.048 0.000 1.047 979 F HN -0.133 nan 8.300 nan 0.000 0.495 980 N N 1.543 120.292 118.700 0.082 0.000 2.529 980 N HA 0.067 4.807 4.740 0.001 0.000 0.278 980 N C -0.670 174.803 175.510 -0.063 0.000 1.146 980 N CA -0.515 52.522 53.050 -0.022 0.000 0.980 980 N CB 0.370 38.957 38.487 0.167 0.000 1.124 980 N HN 0.035 nan 8.380 nan 0.000 0.458 981 E N 1.703 121.845 120.200 -0.096 0.000 2.442 981 E HA 0.053 4.403 4.350 0.001 0.000 0.262 981 E C -2.133 174.458 176.600 -0.016 0.000 1.004 981 E CA -1.330 55.031 56.400 -0.065 0.000 0.928 981 E CB -0.232 29.431 29.700 -0.062 0.000 0.937 981 E HN 0.371 nan 8.360 nan 0.000 0.446 982 P HA -0.058 nan 4.420 nan 0.000 0.265 982 P C 0.093 177.398 177.300 0.009 0.000 1.193 982 P CA 0.623 63.725 63.100 0.004 0.000 0.765 982 P CB 0.290 31.989 31.700 -0.002 0.000 0.823 983 D N 0.433 120.844 120.400 0.019 0.000 3.059 983 D HA -0.174 4.466 4.640 0.001 0.000 0.220 983 D C -0.283 176.032 176.300 0.024 0.000 1.169 983 D CA 1.407 55.419 54.000 0.021 0.000 0.902 983 D CB -1.206 39.601 40.800 0.013 0.000 1.116 983 D HN 0.407 nan 8.370 nan 0.000 0.417 984 S N -1.247 114.471 115.700 0.029 0.000 2.614 984 S HA 0.280 4.751 4.470 0.001 0.000 0.265 984 S C 1.394 176.023 174.600 0.049 0.000 1.303 984 S CA -0.285 57.934 58.200 0.031 0.000 1.000 984 S CB 1.508 64.724 63.200 0.028 0.000 0.935 984 S HN 0.204 nan 8.310 nan 0.000 0.551 985 E N 0.326 120.553 120.200 0.044 0.000 2.070 985 E HA -0.147 4.204 4.350 0.001 0.000 0.197 985 E C 1.990 178.639 176.600 0.081 0.000 1.004 985 E CA 1.558 57.990 56.400 0.052 0.000 0.805 985 E CB -0.459 29.263 29.700 0.037 0.000 0.744 985 E HN 0.541 nan 8.360 nan 0.000 0.451 986 V N 1.324 121.290 119.914 0.087 0.000 2.358 986 V HA -0.243 3.877 4.120 0.001 0.000 0.246 986 V C 2.383 178.612 176.094 0.224 0.000 1.047 986 V CA 1.723 64.101 62.300 0.131 0.000 1.035 986 V CB -0.740 31.144 31.823 0.101 0.000 0.658 986 V HN 0.292 nan 8.190 nan 0.000 0.452 987 A N 0.530 123.451 122.820 0.169 0.000 1.908 987 A HA -0.240 4.081 4.320 0.001 0.000 0.218 987 A C 2.066 179.731 177.584 0.135 0.000 1.181 987 A CA 2.100 54.234 52.037 0.161 0.000 0.627 987 A CB -0.657 18.404 19.000 0.101 0.000 0.818 987 A HN 0.594 nan 8.150 nan 0.000 0.445 988 N N 0.334 119.098 118.700 0.107 0.000 2.188 988 N HA -0.068 4.672 4.740 0.001 0.000 0.184 988 N C 1.860 177.432 175.510 0.103 0.000 1.018 988 N CA 1.407 54.505 53.050 0.081 0.000 0.858 988 N CB -0.536 37.989 38.487 0.062 0.000 0.989 988 N HN 0.480 nan 8.380 nan 0.000 0.426 989 A N 0.739 123.659 122.820 0.167 0.000 1.933 989 A HA 0.009 4.330 4.320 0.001 0.000 0.218 989 A C 2.382 180.100 177.584 0.223 0.000 1.175 989 A CA 1.831 54.005 52.037 0.228 0.000 0.628 989 A CB -1.129 18.058 19.000 0.312 0.000 0.814 989 A HN 0.341 nan 8.150 nan 0.000 0.444 990 G N 0.019 108.975 108.800 0.260 0.000 2.418 990 G HA2 -0.191 3.769 3.960 0.001 0.000 0.217 990 G HA3 -0.191 3.769 3.960 0.001 0.000 0.217 990 G C 1.517 176.343 174.900 -0.123 0.000 1.158 990 G CA 1.136 46.239 45.100 0.005 0.000 0.771 990 G HN 0.478 nan 8.290 nan 0.000 0.545 991 I N 0.026 120.565 120.570 -0.051 0.000 2.315 991 I HA -0.103 4.067 4.170 0.001 0.000 0.248 991 I C 2.765 178.794 176.117 -0.146 0.000 1.117 991 I CA 1.049 62.286 61.300 -0.106 0.000 1.404 991 I CB -0.139 37.841 38.000 -0.033 0.000 1.071 991 I HN 0.112 nan 8.210 nan 0.000 0.419 992 K N 0.897 121.246 120.400 -0.085 0.000 2.026 992 K HA -0.156 4.164 4.320 0.001 0.000 0.208 992 K C 2.198 178.680 176.600 -0.197 0.000 1.048 992 K CA 1.347 57.589 56.287 -0.076 0.000 0.929 992 K CB -0.088 32.417 32.500 0.009 0.000 0.713 992 K HN 0.249 nan 8.250 nan 0.000 0.439 993 L N 0.751 121.800 121.223 -0.290 0.000 2.083 993 L HA -0.208 4.132 4.340 0.001 0.000 0.209 993 L C 2.530 179.104 176.870 -0.494 0.000 1.083 993 L CA 1.442 56.062 54.840 -0.368 0.000 0.752 993 L CB -0.315 41.632 42.059 -0.187 0.000 0.899 993 L HN 0.396 nan 8.230 nan 0.000 0.433 994 E N -0.033 119.600 120.200 -0.945 0.000 2.072 994 E HA -0.230 4.120 4.350 0.001 0.000 0.191 994 E C 1.795 178.135 176.600 -0.433 0.000 0.985 994 E CA 1.199 56.824 56.400 -1.292 0.000 0.801 994 E CB 0.141 29.141 29.700 -1.165 0.000 0.750 994 E HN 0.450 nan 8.360 nan 0.000 0.452 995 N N -0.088 118.459 118.700 -0.255 0.000 2.166 995 N HA -0.179 4.561 4.740 0.001 0.000 0.186 995 N C 1.576 177.062 175.510 -0.040 0.000 1.019 995 N CA 1.010 53.995 53.050 -0.109 0.000 0.856 995 N CB -0.553 37.898 38.487 -0.060 0.000 0.993 995 N HN 0.301 nan 8.380 nan 0.000 0.426 996 Y N 0.774 120.979 120.300 -0.157 0.000 2.145 996 Y HA -0.183 4.367 4.550 0.000 0.000 0.286 996 Y C 2.277 178.116 175.900 -0.101 0.000 1.145 996 Y CA 1.221 59.262 58.100 -0.099 0.000 1.148 996 Y CB -0.785 37.623 38.460 -0.086 0.000 0.981 996 Y HN -0.003 nan 8.280 nan 0.000 0.507 997 F N 1.237 121.082 119.950 -0.175 0.000 2.095 997 F HA -0.207 4.320 4.527 0.001 0.000 0.298 997 F C 2.180 177.848 175.800 -0.220 0.000 1.104 997 F CA 2.170 60.043 58.000 -0.212 0.000 1.232 997 F CB -0.413 38.551 39.000 -0.061 0.000 0.987 997 F HN 0.028 nan 8.300 nan 0.000 0.475 998 E N 0.594 120.652 120.200 -0.237 0.000 2.110 998 E HA -0.218 4.132 4.350 0.001 0.000 0.193 998 E C 2.145 178.550 176.600 -0.324 0.000 0.988 998 E CA 1.596 57.827 56.400 -0.281 0.000 0.804 998 E CB -0.505 29.137 29.700 -0.097 0.000 0.745 998 E HN 0.641 nan 8.360 nan 0.000 0.458 999 E N 0.432 120.455 120.200 -0.294 0.000 2.072 999 E HA -0.094 4.256 4.350 0.001 0.000 0.191 999 E C 2.315 178.685 176.600 -0.384 0.000 0.985 999 E CA 0.533 56.765 56.400 -0.281 0.000 0.801 999 E CB -0.072 29.489 29.700 -0.232 0.000 0.750 999 E HN 0.182 nan 8.360 nan 0.000 0.452 1000 L N 0.402 121.293 121.223 -0.553 0.000 2.046 1000 L HA -0.185 4.155 4.340 0.001 0.000 0.208 1000 L C 2.457 179.047 176.870 -0.467 0.000 1.077 1000 L CA 0.426 54.903 54.840 -0.606 0.000 0.747 1000 L CB -0.272 41.334 42.059 -0.756 0.000 0.896 1000 L HN 0.179 nan 8.230 nan 0.000 0.432 1001 L N -0.017 120.871 121.223 -0.559 0.000 2.191 1001 L HA -0.187 4.153 4.340 0.001 0.000 0.212 1001 L C 2.412 179.182 176.870 -0.168 0.000 1.103 1001 L CA 1.728 56.343 54.840 -0.376 0.000 0.769 1001 L CB -0.463 41.268 42.059 -0.546 0.000 0.908 1001 L HN 0.119 nan 8.230 nan 0.000 0.438 1002 K N -1.092 119.187 120.400 -0.201 0.000 2.155 1002 K HA -0.059 4.261 4.320 0.001 0.000 0.203 1002 K C 1.690 178.219 176.600 -0.117 0.000 1.052 1002 K CA 0.983 57.196 56.287 -0.123 0.000 0.948 1002 K CB -0.092 32.333 32.500 -0.126 0.000 0.728 1002 K HN 0.323 nan 8.250 nan 0.000 0.448 1003 N N 0.948 119.545 118.700 -0.170 0.000 2.207 1003 N HA -0.044 4.696 4.740 0.001 0.000 0.182 1003 N C 1.684 177.099 175.510 -0.158 0.000 1.020 1003 N CA 0.946 53.901 53.050 -0.158 0.000 0.858 1003 N CB -0.022 38.346 38.487 -0.198 0.000 0.991 1003 N HN 0.102 nan 8.380 nan 0.000 0.427 1004 L N -1.242 119.860 121.223 -0.201 0.000 2.341 1004 L HA 0.042 4.382 4.340 0.001 0.000 0.214 1004 L C -0.033 176.516 176.870 -0.535 0.000 1.115 1004 L CA 0.614 55.257 54.840 -0.328 0.000 0.820 1004 L CB 0.057 41.911 42.059 -0.342 0.000 0.944 1004 L HN 0.100 nan 8.230 nan 0.000 0.452 1005 Y N 0.369 120.632 120.300 -0.061 0.000 2.470 1005 Y HA 0.298 4.848 4.550 0.000 0.000 0.352 1005 Y C -1.796 174.072 175.900 -0.054 0.000 0.967 1005 Y CA -2.580 55.494 58.100 -0.043 0.000 1.121 1005 Y CB -0.151 38.283 38.460 -0.043 0.000 1.149 1005 Y HN 0.015 nan 8.280 nan 0.000 0.641 1006 P HA 0.000 nan 4.420 nan 0.000 0.216 1006 P CA 0.000 63.104 63.100 0.007 0.000 0.800 1006 P CB 0.000 31.685 31.700 -0.025 0.000 0.726