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 2gf7_1_A DATA FIRST_RESID 897 DATA SEQUENCE QSITAGQKVI SKHKNGRFYQ CEVVRLTTET FYEVNFDDGS FSDNLYPEDI DATA SEQUENCE VSQDCLQFGP PAEGEVVQVR WTDGQVYGAK FVASHPIQMY QVEFEDGSQL DATA SEQUENCE VVKRDDVYTL DEELP 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 897 Q HA 0.000 nan 4.340 nan 0.000 0.214 897 Q C 0.000 175.984 176.000 -0.027 0.000 1.003 897 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 897 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 898 S N 1.762 117.459 115.700 -0.005 0.000 2.545 898 S HA 0.522 4.991 4.470 -0.000 0.000 0.275 898 S C 0.079 174.684 174.600 0.008 0.000 1.299 898 S CA -0.389 57.822 58.200 0.017 0.000 1.048 898 S CB 0.142 63.362 63.200 0.034 0.000 0.938 898 S HN 0.206 nan 8.310 nan 0.000 0.496 899 I N 4.883 125.466 120.570 0.022 0.000 2.377 899 I HA 0.357 4.527 4.170 -0.000 0.000 0.293 899 I C 0.688 176.883 176.117 0.130 0.000 0.987 899 I CA -0.286 61.016 61.300 0.002 0.000 1.185 899 I CB 1.142 39.010 38.000 -0.220 0.000 1.341 899 I HN 0.770 nan 8.210 nan 0.000 0.455 900 T N 2.055 116.663 114.554 0.089 0.000 2.924 900 T HA 0.803 5.153 4.350 -0.000 0.000 0.291 900 T C 0.031 174.784 174.700 0.088 0.000 1.045 900 T CA -0.906 61.252 62.100 0.097 0.000 1.015 900 T CB 1.991 70.894 68.868 0.057 0.000 1.103 900 T HN 0.653 nan 8.240 nan 0.000 0.496 901 A N 0.179 123.046 122.820 0.077 0.000 2.531 901 A HA 0.538 4.858 4.320 -0.000 0.000 0.236 901 A C 1.663 179.269 177.584 0.037 0.000 1.062 901 A CA 0.395 52.466 52.037 0.058 0.000 0.760 901 A CB -1.277 17.746 19.000 0.039 0.000 0.995 901 A HN 2.397 nan 8.150 nan 0.000 0.501 902 G N 0.116 108.933 108.800 0.028 0.000 2.199 902 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 902 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 902 G C 0.402 175.310 174.900 0.015 0.000 0.982 902 G CA 0.643 45.753 45.100 0.017 0.000 0.632 902 G HN 1.159 nan 8.290 nan 0.000 0.529 903 Q N 0.885 120.696 119.800 0.019 0.000 2.286 903 Q HA 0.450 4.790 4.340 -0.000 0.000 0.257 903 Q C 0.003 176.004 176.000 0.003 0.000 0.941 903 Q CA -0.537 55.273 55.803 0.012 0.000 0.912 903 Q CB 0.419 29.165 28.738 0.014 0.000 1.192 903 Q HN 0.065 nan 8.270 nan 0.000 0.410 904 K N 2.875 123.276 120.400 0.003 0.000 2.298 904 K HA 0.255 4.575 4.320 -0.000 0.000 0.280 904 K C -0.214 176.388 176.600 0.004 0.000 1.032 904 K CA -0.030 56.258 56.287 0.001 0.000 0.958 904 K CB 0.880 33.386 32.500 0.010 0.000 0.978 904 K HN 0.550 nan 8.250 nan 0.000 0.472 905 V N -0.369 119.548 119.914 0.004 0.000 3.103 905 V HA 0.620 4.740 4.120 -0.000 0.000 0.311 905 V C -0.468 175.666 176.094 0.067 0.000 1.322 905 V CA -1.192 61.124 62.300 0.027 0.000 1.063 905 V CB 1.842 33.667 31.823 0.005 0.000 1.090 905 V HN 0.546 nan 8.190 nan 0.000 0.462 906 I N 1.349 121.999 120.570 0.133 0.000 2.436 906 I HA 0.771 4.941 4.170 -0.000 0.000 0.289 906 I C -0.166 176.178 176.117 0.377 0.000 1.010 906 I CA -0.085 61.342 61.300 0.211 0.000 1.098 906 I CB 1.734 39.798 38.000 0.106 0.000 1.266 906 I HN 0.855 nan 8.210 nan 0.000 0.434 907 S N 4.627 120.620 115.700 0.488 0.000 2.625 907 S HA 0.453 4.922 4.470 -0.000 0.000 0.271 907 S C -1.179 173.762 174.600 0.569 0.000 1.161 907 S CA -0.859 57.681 58.200 0.567 0.000 0.820 907 S CB 1.759 65.175 63.200 0.361 0.000 1.137 907 S HN 0.467 nan 8.310 nan 0.000 0.470 908 K N 2.148 122.680 120.400 0.220 0.000 2.349 908 K HA 0.171 4.490 4.320 -0.000 0.000 0.288 908 K C -0.123 176.545 176.600 0.114 0.000 1.058 908 K CA -0.172 56.091 56.287 -0.040 0.000 0.953 908 K CB 0.269 32.558 32.500 -0.350 0.000 0.997 908 K HN 0.620 nan 8.250 nan 0.000 0.477 909 H N 2.318 121.270 119.070 -0.196 0.000 2.745 909 H HA -0.035 4.521 4.556 -0.001 0.000 0.373 909 H C 1.270 176.365 175.328 -0.389 0.000 1.226 909 H CA 0.522 56.057 56.048 -0.854 0.000 1.435 909 H CB 0.982 30.223 29.762 -0.868 0.000 1.461 909 H HN 0.556 nan 8.280 nan 0.000 0.616 910 K N 1.185 121.087 120.400 -0.830 0.000 2.360 910 K HA -0.183 4.136 4.320 -0.000 0.000 0.201 910 K C 0.829 177.364 176.600 -0.108 0.000 1.046 910 K CA 1.543 57.602 56.287 -0.380 0.000 0.940 910 K CB -0.186 32.062 32.500 -0.420 0.000 0.748 910 K HN 0.655 nan 8.250 nan 0.000 0.465 911 N N 0.578 119.371 118.700 0.155 0.000 2.449 911 N HA 0.014 4.753 4.740 -0.000 0.000 0.191 911 N C 1.083 176.629 175.510 0.059 0.000 1.161 911 N CA 0.807 53.936 53.050 0.133 0.000 0.863 911 N CB 0.370 38.950 38.487 0.156 0.000 0.980 911 N HN 0.468 nan 8.380 nan 0.000 0.458 912 G N -0.536 108.272 108.800 0.013 0.000 2.199 912 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.254 912 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.254 912 G C 0.053 174.900 174.900 -0.087 0.000 0.982 912 G CA 0.156 45.228 45.100 -0.047 0.000 0.632 912 G HN 0.521 nan 8.290 nan 0.000 0.529 913 R N -0.896 119.607 120.500 0.005 0.000 2.720 913 R HA 0.659 4.999 4.340 -0.000 0.000 0.272 913 R C -0.426 175.854 176.300 -0.034 0.000 0.991 913 R CA -0.846 55.224 56.100 -0.050 0.000 1.010 913 R CB 0.799 31.069 30.300 -0.050 0.000 1.141 913 R HN 0.062 nan 8.270 nan 0.000 0.494 914 F N 1.615 121.519 119.950 -0.076 0.000 2.427 914 F HA 0.256 4.783 4.527 -0.000 0.000 0.352 914 F C -0.153 175.561 175.800 -0.144 0.000 1.100 914 F CA 0.428 58.424 58.000 -0.007 0.000 1.191 914 F CB 0.518 39.461 39.000 -0.096 0.000 1.128 914 F HN 0.299 nan 8.300 nan 0.000 0.533 915 Y N 0.239 120.773 120.300 0.390 0.000 2.615 915 Y HA 0.257 4.806 4.550 -0.000 0.000 0.341 915 Y C -0.319 175.770 175.900 0.316 0.000 1.089 915 Y CA -1.337 56.952 58.100 0.314 0.000 1.049 915 Y CB 1.439 40.105 38.460 0.343 0.000 1.296 915 Y HN 0.450 nan 8.280 nan 0.000 0.470 916 Q N 1.850 121.871 119.800 0.369 0.000 2.373 916 Q HA 0.571 4.911 4.340 -0.000 0.000 0.255 916 Q C -0.868 175.221 176.000 0.149 0.000 0.980 916 Q CA -0.219 55.707 55.803 0.204 0.000 0.882 916 Q CB 0.712 29.529 28.738 0.132 0.000 1.249 916 Q HN 0.831 nan 8.270 nan 0.000 0.438 917 C N 0.731 120.012 119.300 -0.032 0.000 3.332 917 C HA 0.736 5.196 4.460 -0.000 0.000 0.329 917 C C -0.976 173.920 174.990 -0.157 0.000 1.434 917 C CA -1.028 57.831 59.018 -0.265 0.000 1.314 917 C CB 1.331 28.523 27.740 -0.913 0.000 1.664 917 C HN 1.044 nan 8.230 nan 0.000 0.457 918 E N 0.407 120.510 120.200 -0.163 0.000 2.187 918 E HA 0.593 4.943 4.350 -0.000 0.000 0.268 918 E C -1.200 175.360 176.600 -0.066 0.000 0.896 918 E CA -0.517 55.837 56.400 -0.078 0.000 0.766 918 E CB 2.014 31.690 29.700 -0.041 0.000 1.142 918 E HN 0.629 nan 8.360 nan 0.000 0.408 919 V N 5.763 125.666 119.914 -0.018 0.000 2.415 919 V HA -0.007 4.113 4.120 -0.000 0.000 0.267 919 V C 1.268 177.378 176.094 0.027 0.000 1.042 919 V CA 0.124 62.442 62.300 0.030 0.000 1.000 919 V CB 0.636 32.512 31.823 0.089 0.000 1.015 919 V HN 0.694 nan 8.190 nan 0.000 0.478 920 V N 2.527 122.453 119.914 0.019 0.000 3.506 920 V HA 0.393 4.512 4.120 -0.000 0.000 0.263 920 V C 0.733 176.837 176.094 0.018 0.000 1.203 920 V CA 0.472 62.780 62.300 0.014 0.000 1.133 920 V CB -0.411 31.415 31.823 0.005 0.000 0.802 920 V HN 0.831 nan 8.190 nan 0.000 0.459 921 R N -0.181 120.335 120.500 0.027 0.000 2.728 921 R HA 0.465 4.805 4.340 -0.000 0.000 0.259 921 R C -2.146 174.150 176.300 -0.007 0.000 1.057 921 R CA -0.808 55.297 56.100 0.010 0.000 0.908 921 R CB 1.476 31.774 30.300 -0.004 0.000 1.259 921 R HN 0.304 nan 8.270 nan 0.000 0.472 922 L N 3.840 125.036 121.223 -0.044 0.000 2.265 922 L HA 0.423 4.762 4.340 -0.000 0.000 0.289 922 L C 0.478 177.269 176.870 -0.132 0.000 1.033 922 L CA -0.691 54.058 54.840 -0.151 0.000 0.814 922 L CB 1.531 43.508 42.059 -0.137 0.000 1.203 922 L HN 0.811 nan 8.230 nan 0.000 0.423 923 T N -0.902 113.560 114.554 -0.153 0.000 2.948 923 T HA 0.564 4.913 4.350 -0.000 0.000 0.285 923 T C 0.032 174.677 174.700 -0.092 0.000 1.019 923 T CA -0.650 61.395 62.100 -0.092 0.000 1.013 923 T CB 1.951 70.786 68.868 -0.055 0.000 1.117 923 T HN 0.384 nan 8.240 nan 0.000 0.533 924 T N 2.221 116.744 114.554 -0.053 0.000 2.815 924 T HA 0.430 4.780 4.350 -0.000 0.000 0.289 924 T C -0.889 173.793 174.700 -0.030 0.000 1.000 924 T CA -0.749 61.334 62.100 -0.029 0.000 0.958 924 T CB 1.108 69.964 68.868 -0.019 0.000 0.944 924 T HN 0.583 nan 8.240 nan 0.000 0.442 925 E N 2.596 122.792 120.200 -0.005 0.000 2.151 925 E HA 0.352 4.702 4.350 -0.000 0.000 0.275 925 E C -0.506 175.987 176.600 -0.178 0.000 0.936 925 E CA -0.537 55.793 56.400 -0.117 0.000 0.777 925 E CB 1.740 31.413 29.700 -0.044 0.000 1.108 925 E HN 0.422 nan 8.360 nan 0.000 0.401 926 T N 3.691 118.050 114.554 -0.324 0.000 2.749 926 T HA 0.440 4.790 4.350 -0.000 0.000 0.287 926 T C -0.341 174.030 174.700 -0.549 0.000 0.970 926 T CA -0.346 61.610 62.100 -0.239 0.000 0.980 926 T CB -0.048 68.756 68.868 -0.106 0.000 0.924 926 T HN 0.155 nan 8.240 nan 0.000 0.456 927 F N 1.968 121.744 119.950 -0.289 0.000 2.450 927 F HA 0.492 5.019 4.527 -0.000 0.000 0.332 927 F C 0.151 175.865 175.800 -0.142 0.000 1.093 927 F CA -1.080 56.682 58.000 -0.396 0.000 1.003 927 F CB 1.275 39.974 39.000 -0.502 0.000 1.151 927 F HN 0.504 nan 8.300 nan 0.000 0.474 928 Y N 1.068 121.358 120.300 -0.017 0.000 2.387 928 Y HA 0.417 4.967 4.550 -0.001 0.000 0.336 928 Y C -0.210 175.706 175.900 0.027 0.000 1.067 928 Y CA -1.110 57.052 58.100 0.104 0.000 1.114 928 Y CB 1.691 40.298 38.460 0.245 0.000 1.208 928 Y HN 0.490 nan 8.280 nan 0.000 0.458 929 E N 2.918 123.171 120.200 0.088 0.000 2.187 929 E HA 0.496 4.846 4.350 -0.000 0.000 0.268 929 E C -1.237 175.291 176.600 -0.120 0.000 0.896 929 E CA -0.835 55.517 56.400 -0.079 0.000 0.766 929 E CB 2.585 32.332 29.700 0.078 0.000 1.142 929 E HN 0.421 nan 8.360 nan 0.000 0.408 930 V N 0.049 119.899 119.914 -0.107 0.000 3.114 930 V HA 0.586 4.706 4.120 -0.000 0.000 0.308 930 V C -1.100 175.087 176.094 0.156 0.000 1.168 930 V CA -1.097 61.219 62.300 0.028 0.000 1.015 930 V CB 2.381 34.233 31.823 0.049 0.000 1.050 930 V HN 0.519 nan 8.190 nan 0.000 0.433 931 N N 1.752 120.570 118.700 0.197 0.000 2.446 931 N HA 0.581 5.321 4.740 -0.000 0.000 0.265 931 N C -0.931 174.704 175.510 0.208 0.000 0.975 931 N CA -0.195 53.021 53.050 0.277 0.000 0.928 931 N CB 1.334 39.942 38.487 0.202 0.000 1.160 931 N HN 0.659 nan 8.380 nan 0.000 0.495 932 F N 0.872 120.803 119.950 -0.032 0.000 2.485 932 F HA 0.054 4.581 4.527 -0.001 0.000 0.327 932 F C 2.030 177.827 175.800 -0.004 0.000 1.203 932 F CA -0.211 57.758 58.000 -0.052 0.000 1.295 932 F CB 0.564 39.466 39.000 -0.164 0.000 1.191 932 F HN 0.381 nan 8.300 nan 0.000 0.588 933 D N 0.362 120.854 120.400 0.154 0.000 2.221 933 D HA -0.160 4.479 4.640 -0.000 0.000 0.204 933 D C 1.537 177.900 176.300 0.105 0.000 0.982 933 D CA 1.435 55.497 54.000 0.104 0.000 0.857 933 D CB -0.354 40.495 40.800 0.082 0.000 0.934 933 D HN 0.555 nan 8.370 nan 0.000 0.475 934 D N -1.019 119.460 120.400 0.132 0.000 2.349 934 D HA 0.057 4.697 4.640 -0.000 0.000 0.224 934 D C 1.565 177.899 176.300 0.058 0.000 1.029 934 D CA 0.891 54.939 54.000 0.081 0.000 0.879 934 D CB 0.055 40.896 40.800 0.068 0.000 0.906 934 D HN 0.241 nan 8.370 nan 0.000 0.528 935 G N 0.248 109.097 108.800 0.082 0.000 2.213 935 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.226 935 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.226 935 G C 0.430 175.366 174.900 0.061 0.000 0.992 935 G CA 0.289 45.427 45.100 0.063 0.000 0.632 935 G HN 0.794 nan 8.290 nan 0.000 0.511 936 S N -0.014 115.697 115.700 0.018 0.000 2.579 936 S HA 0.630 5.099 4.470 -0.000 0.000 0.275 936 S C -0.285 174.345 174.600 0.050 0.000 1.345 936 S CA -0.077 58.087 58.200 -0.061 0.000 1.031 936 S CB 1.734 64.754 63.200 -0.299 0.000 0.892 936 S HN 1.286 nan 8.310 nan 0.000 0.529 937 F N 1.256 121.128 119.950 -0.131 0.000 2.508 937 F HA 0.651 5.177 4.527 -0.000 0.000 0.325 937 F C -0.103 175.648 175.800 -0.081 0.000 1.090 937 F CA -0.632 57.338 58.000 -0.049 0.000 0.945 937 F CB 2.071 41.056 39.000 -0.025 0.000 1.156 937 F HN 0.732 nan 8.300 nan 0.000 0.463 938 S N 3.403 118.676 115.700 -0.712 0.000 2.502 938 S HA 0.363 4.833 4.470 -0.000 0.000 0.304 938 S C -0.313 173.789 174.600 -0.831 0.000 1.097 938 S CA -0.547 57.351 58.200 -0.504 0.000 1.045 938 S CB 0.954 64.102 63.200 -0.086 0.000 1.019 938 S HN 0.760 nan 8.310 nan 0.000 0.481 939 D N 2.599 122.721 120.400 -0.464 0.000 2.433 939 D HA 0.070 4.709 4.640 -0.000 0.000 0.211 939 D C 0.077 176.357 176.300 -0.034 0.000 1.114 939 D CA -0.095 53.743 54.000 -0.270 0.000 0.837 939 D CB -0.226 40.558 40.800 -0.026 0.000 0.984 939 D HN 0.520 nan 8.370 nan 0.000 0.505 940 N N 0.787 119.492 118.700 0.008 0.000 2.610 940 N HA 0.172 4.911 4.740 -0.000 0.000 0.307 940 N C -0.603 174.991 175.510 0.140 0.000 1.813 940 N CA -0.413 52.678 53.050 0.069 0.000 0.901 940 N CB -0.220 38.224 38.487 -0.072 0.000 1.354 940 N HN 0.082 nan 8.380 nan 0.000 0.491 941 L N 0.603 121.916 121.223 0.151 0.000 2.399 941 L HA 0.415 4.755 4.340 -0.000 0.000 0.266 941 L C -0.304 176.486 176.870 -0.133 0.000 1.114 941 L CA -0.864 54.063 54.840 0.147 0.000 0.804 941 L CB 0.546 42.780 42.059 0.291 0.000 1.146 941 L HN 0.145 nan 8.230 nan 0.000 0.451 942 Y N 1.563 121.813 120.300 -0.084 0.000 2.376 942 Y HA 0.237 4.787 4.550 -0.000 0.000 0.325 942 Y C -1.496 174.139 175.900 -0.441 0.000 1.199 942 Y CA -1.709 56.197 58.100 -0.322 0.000 1.206 942 Y CB 0.541 38.848 38.460 -0.255 0.000 1.229 942 Y HN 0.438 nan 8.280 nan 0.000 0.480 943 P HA -0.259 nan 4.420 nan 0.000 0.217 943 P C 1.046 178.252 177.300 -0.157 0.000 1.151 943 P CA 2.173 64.863 63.100 -0.684 0.000 0.849 943 P CB 0.179 31.564 31.700 -0.526 0.000 0.787 944 E N -0.709 119.438 120.200 -0.089 0.000 2.268 944 E HA -0.184 4.165 4.350 -0.000 0.000 0.195 944 E C 0.906 177.524 176.600 0.029 0.000 0.995 944 E CA 0.997 57.382 56.400 -0.025 0.000 0.836 944 E CB -0.861 28.807 29.700 -0.053 0.000 0.763 944 E HN 0.242 nan 8.360 nan 0.000 0.491 945 D N 0.892 121.332 120.400 0.068 0.000 2.348 945 D HA -0.006 4.634 4.640 -0.000 0.000 0.216 945 D C 0.430 176.818 176.300 0.147 0.000 0.970 945 D CA 0.444 54.521 54.000 0.129 0.000 0.889 945 D CB 0.138 41.057 40.800 0.198 0.000 0.912 945 D HN 0.226 nan 8.370 nan 0.000 0.524 946 I N 2.146 122.801 120.570 0.141 0.000 2.363 946 I HA -0.043 4.126 4.170 -0.000 0.000 0.292 946 I C 1.502 177.676 176.117 0.095 0.000 1.075 946 I CA 0.042 61.427 61.300 0.142 0.000 1.333 946 I CB 1.077 39.187 38.000 0.184 0.000 1.415 946 I HN -0.196 nan 8.210 nan 0.000 0.502 947 V N 2.814 122.775 119.914 0.079 0.000 3.621 947 V HA 0.085 4.204 4.120 -0.000 0.000 0.285 947 V C 1.473 177.593 176.094 0.043 0.000 1.346 947 V CA 0.675 63.011 62.300 0.059 0.000 1.104 947 V CB -0.141 31.718 31.823 0.060 0.000 0.913 947 V HN 0.757 nan 8.190 nan 0.000 0.432 948 S N 0.407 116.130 115.700 0.038 0.000 2.503 948 S HA 0.232 4.702 4.470 -0.000 0.000 0.217 948 S C 0.689 175.299 174.600 0.017 0.000 0.999 948 S CA 0.142 58.354 58.200 0.020 0.000 0.914 948 S CB -0.273 62.934 63.200 0.011 0.000 0.782 948 S HN 0.905 nan 8.310 nan 0.000 0.520 949 Q N -0.165 119.655 119.800 0.033 0.000 2.534 949 Q HA 0.493 4.832 4.340 -0.000 0.000 0.290 949 Q C -2.201 173.852 176.000 0.088 0.000 0.991 949 Q CA -0.940 54.888 55.803 0.041 0.000 0.783 949 Q CB 0.634 29.377 28.738 0.009 0.000 1.470 949 Q HN 0.008 nan 8.270 nan 0.000 0.406 950 D N 0.324 120.817 120.400 0.154 0.000 2.500 950 D HA 0.271 4.910 4.640 -0.000 0.000 0.219 950 D C -0.033 176.388 176.300 0.202 0.000 1.137 950 D CA -0.436 53.672 54.000 0.179 0.000 0.946 950 D CB 0.169 41.105 40.800 0.227 0.000 1.022 950 D HN 0.630 nan 8.370 nan 0.000 0.518 951 C N 2.482 121.862 119.300 0.134 0.000 2.450 951 C HA -0.009 4.451 4.460 -0.000 0.000 0.279 951 C C 2.646 177.675 174.990 0.065 0.000 1.335 951 C CA -0.043 59.057 59.018 0.137 0.000 1.749 951 C CB -0.906 26.971 27.740 0.229 0.000 1.963 951 C HN 0.671 nan 8.230 nan 0.000 0.501 952 L N 0.649 121.875 121.223 0.005 0.000 2.187 952 L HA -0.222 4.117 4.340 -0.000 0.000 0.213 952 L C 2.717 179.522 176.870 -0.110 0.000 1.100 952 L CA 1.639 56.446 54.840 -0.054 0.000 0.765 952 L CB -0.556 41.462 42.059 -0.067 0.000 0.904 952 L HN 0.534 nan 8.230 nan 0.000 0.437 953 Q N -0.764 118.928 119.800 -0.180 0.000 2.394 953 Q HA -0.011 4.328 4.340 -0.000 0.000 0.218 953 Q C 1.259 176.899 176.000 -0.600 0.000 0.907 953 Q CA 0.535 56.068 55.803 -0.450 0.000 0.919 953 Q CB 0.363 28.683 28.738 -0.696 0.000 1.051 953 Q HN 0.447 nan 8.270 nan 0.000 0.538 954 F N 0.218 120.163 119.950 -0.007 0.000 2.654 954 F HA 0.443 4.970 4.527 -0.001 0.000 0.303 954 F C 0.789 176.579 175.800 -0.016 0.000 1.099 954 F CA 0.155 58.147 58.000 -0.013 0.000 1.270 954 F CB 1.288 40.276 39.000 -0.021 0.000 1.024 954 F HN 0.194 nan 8.300 nan 0.000 0.548 955 G N 1.558 110.423 108.800 0.107 0.000 2.760 955 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.246 955 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.246 955 G C -2.903 172.030 174.900 0.055 0.000 1.359 955 G CA -1.222 43.928 45.100 0.082 0.000 0.861 955 G HN 0.005 nan 8.290 nan 0.000 0.541 956 P HA 0.335 nan 4.420 nan 0.000 0.274 956 P C -2.215 174.758 177.300 -0.544 0.000 1.237 956 P CA -0.868 61.984 63.100 -0.414 0.000 0.793 956 P CB 0.587 31.947 31.700 -0.568 0.000 0.977 957 P HA 0.135 nan 4.420 nan 0.000 0.275 957 P C -0.354 176.652 177.300 -0.489 0.000 1.266 957 P CA -0.232 62.522 63.100 -0.576 0.000 0.793 957 P CB 0.307 31.695 31.700 -0.521 0.000 1.074 958 A N 0.366 123.087 122.820 -0.166 0.000 2.351 958 A HA 0.120 4.440 4.320 -0.000 0.000 0.257 958 A C 0.347 178.040 177.584 0.182 0.000 1.087 958 A CA -0.440 51.596 52.037 -0.002 0.000 0.798 958 A CB -0.498 18.504 19.000 0.002 0.000 1.033 958 A HN 0.550 nan 8.150 nan 0.000 0.488 959 E N 0.144 120.478 120.200 0.223 0.000 2.558 959 E HA 0.237 4.587 4.350 -0.000 0.000 0.255 959 E C 1.208 177.895 176.600 0.146 0.000 0.968 959 E CA 1.236 57.770 56.400 0.223 0.000 0.939 959 E CB 0.102 29.866 29.700 0.107 0.000 0.921 959 E HN 1.281 nan 8.360 nan 0.000 0.477 960 G N 3.405 112.286 108.800 0.135 0.000 2.179 960 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.260 960 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.260 960 G C 0.268 175.224 174.900 0.092 0.000 0.977 960 G CA 0.504 45.655 45.100 0.084 0.000 0.641 960 G HN 0.616 nan 8.290 nan 0.000 0.533 961 E N 0.394 120.669 120.200 0.125 0.000 2.392 961 E HA 0.376 4.726 4.350 -0.000 0.000 0.264 961 E C 0.707 177.349 176.600 0.069 0.000 1.024 961 E CA -0.429 56.015 56.400 0.073 0.000 0.903 961 E CB 0.645 30.366 29.700 0.035 0.000 0.963 961 E HN 0.142 nan 8.360 nan 0.000 0.432 962 V N 5.218 125.152 119.914 0.034 0.000 2.637 962 V HA 0.165 4.285 4.120 -0.000 0.000 0.296 962 V C 0.293 176.396 176.094 0.014 0.000 1.046 962 V CA 0.185 62.498 62.300 0.022 0.000 1.066 962 V CB 0.647 32.476 31.823 0.009 0.000 0.968 962 V HN 0.538 nan 8.190 nan 0.000 0.483 963 V N 3.024 122.944 119.914 0.009 0.000 3.206 963 V HA 0.741 4.861 4.120 -0.000 0.000 0.305 963 V C -1.158 174.926 176.094 -0.016 0.000 1.257 963 V CA -1.054 61.249 62.300 0.004 0.000 1.057 963 V CB 2.264 34.104 31.823 0.028 0.000 1.075 963 V HN 0.685 nan 8.190 nan 0.000 0.443 964 Q N 0.625 120.423 119.800 -0.003 0.000 2.365 964 Q HA 0.819 5.158 4.340 -0.000 0.000 0.269 964 Q C -0.765 175.249 176.000 0.022 0.000 1.061 964 Q CA -0.551 55.249 55.803 -0.004 0.000 0.816 964 Q CB 2.402 31.147 28.738 0.010 0.000 1.325 964 Q HN 1.319 nan 8.270 nan 0.000 0.446 965 V N -0.382 119.549 119.914 0.028 0.000 2.823 965 V HA 0.768 4.888 4.120 -0.000 0.000 0.312 965 V C -1.063 175.174 176.094 0.238 0.000 1.072 965 V CA -1.141 61.224 62.300 0.109 0.000 0.937 965 V CB 2.056 33.907 31.823 0.046 0.000 1.013 965 V HN 0.635 nan 8.190 nan 0.000 0.430 966 R N 4.350 125.004 120.500 0.256 0.000 2.202 966 R HA 0.378 4.718 4.340 -0.000 0.000 0.334 966 R C -0.574 175.986 176.300 0.433 0.000 1.036 966 R CA -0.499 55.775 56.100 0.290 0.000 0.878 966 R CB 0.466 30.869 30.300 0.172 0.000 1.067 966 R HN 0.985 nan 8.270 nan 0.000 0.457 967 W N 4.019 125.494 121.300 0.291 0.000 2.213 967 W HA 0.076 4.735 4.660 -0.001 0.000 0.356 967 W C 0.842 177.465 176.519 0.174 0.000 1.273 967 W CA -0.029 57.468 57.345 0.252 0.000 1.391 967 W CB 1.244 30.864 29.460 0.267 0.000 1.187 967 W HN 0.762 nan 8.180 nan 0.000 0.649 968 T N -1.341 112.735 114.554 -0.796 0.000 2.996 968 T HA -0.278 4.072 4.350 -0.000 0.000 0.271 968 T C 0.744 175.323 174.700 -0.201 0.000 1.126 968 T CA 1.716 63.482 62.100 -0.558 0.000 1.103 968 T CB -0.388 68.007 68.868 -0.788 0.000 0.870 968 T HN 0.473 nan 8.240 nan 0.000 0.528 969 D N 0.388 120.789 120.400 0.001 0.000 2.342 969 D HA 0.242 4.882 4.640 -0.000 0.000 0.221 969 D C 1.613 178.002 176.300 0.149 0.000 1.101 969 D CA 0.288 54.366 54.000 0.129 0.000 0.837 969 D CB -0.683 40.282 40.800 0.275 0.000 0.938 969 D HN 0.512 nan 8.370 nan 0.000 0.508 970 G N -0.008 108.875 108.800 0.137 0.000 2.184 970 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.264 970 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.264 970 G C 0.234 175.227 174.900 0.156 0.000 0.975 970 G CA 0.215 45.386 45.100 0.119 0.000 0.642 970 G HN 0.409 nan 8.290 nan 0.000 0.536 971 Q N -0.282 119.668 119.800 0.251 0.000 2.260 971 Q HA 0.620 4.960 4.340 -0.000 0.000 0.238 971 Q C 0.223 176.348 176.000 0.208 0.000 0.948 971 Q CA -0.513 55.392 55.803 0.171 0.000 0.895 971 Q CB 1.990 30.800 28.738 0.119 0.000 1.218 971 Q HN 0.271 nan 8.270 nan 0.000 0.470 972 V N 2.450 122.354 119.914 -0.016 0.000 2.398 972 V HA 0.345 4.464 4.120 -0.000 0.000 0.286 972 V C -0.985 175.011 176.094 -0.164 0.000 1.026 972 V CA -0.541 61.777 62.300 0.029 0.000 0.868 972 V CB 0.387 32.215 31.823 0.008 0.000 0.982 972 V HN 0.548 nan 8.190 nan 0.000 0.443 973 Y N 1.844 122.169 120.300 0.041 0.000 2.524 973 Y HA 0.732 5.282 4.550 -0.000 0.000 0.344 973 Y C 0.802 176.614 175.900 -0.147 0.000 1.012 973 Y CA -0.724 57.361 58.100 -0.024 0.000 1.068 973 Y CB 1.868 40.342 38.460 0.024 0.000 1.249 973 Y HN 0.701 nan 8.280 nan 0.000 0.468 974 G N 0.326 109.144 108.800 0.031 0.000 2.420 974 G HA2 0.645 4.605 3.960 -0.000 0.000 0.284 974 G HA3 0.645 4.605 3.960 -0.000 0.000 0.284 974 G C -0.939 173.880 174.900 -0.135 0.000 1.177 974 G CA 0.106 45.183 45.100 -0.039 0.000 0.841 974 G HN 0.883 nan 8.290 nan 0.000 0.527 975 A N 1.261 123.998 122.820 -0.140 0.000 2.493 975 A HA 0.856 5.176 4.320 -0.000 0.000 0.300 975 A C -1.301 176.257 177.584 -0.044 0.000 1.152 975 A CA -0.867 51.072 52.037 -0.163 0.000 0.643 975 A CB 1.421 20.164 19.000 -0.429 0.000 1.316 975 A HN 0.569 nan 8.150 nan 0.000 0.469 976 K N -0.047 120.354 120.400 0.001 0.000 2.397 976 K HA 0.568 4.888 4.320 -0.000 0.000 0.253 976 K C -1.145 175.512 176.600 0.095 0.000 0.932 976 K CA -0.202 56.119 56.287 0.056 0.000 0.795 976 K CB 1.781 34.311 32.500 0.050 0.000 1.159 976 K HN 0.549 nan 8.250 nan 0.000 0.424 977 F N 3.435 123.373 119.950 -0.020 0.000 2.538 977 F HA 0.073 4.600 4.527 -0.000 0.000 0.371 977 F C 0.621 176.425 175.800 0.007 0.000 1.087 977 F CA 0.117 58.099 58.000 -0.030 0.000 1.250 977 F CB 0.523 39.469 39.000 -0.089 0.000 1.110 977 F HN 0.345 nan 8.300 nan 0.000 0.570 978 V N 4.741 124.197 119.914 -0.764 0.000 2.602 978 V HA 0.495 4.615 4.120 -0.000 0.000 0.235 978 V C 0.684 176.295 176.094 -0.805 0.000 1.087 978 V CA 0.864 62.863 62.300 -0.501 0.000 1.117 978 V CB -0.296 31.468 31.823 -0.097 0.000 0.820 978 V HN 0.957 nan 8.190 nan 0.000 0.490 979 A N -0.973 121.222 122.820 -1.042 0.000 2.564 979 A HA 0.745 5.065 4.320 -0.000 0.000 0.291 979 A C -0.985 176.450 177.584 -0.250 0.000 1.102 979 A CA 0.020 51.712 52.037 -0.575 0.000 0.660 979 A CB 1.572 20.505 19.000 -0.112 0.000 1.283 979 A HN 0.121 nan 8.150 nan 0.000 0.430 980 S N -0.462 115.333 115.700 0.157 0.000 2.521 980 S HA 0.717 5.186 4.470 -0.000 0.000 0.295 980 S C -1.382 173.379 174.600 0.268 0.000 1.098 980 S CA -0.358 58.014 58.200 0.287 0.000 0.999 980 S CB 0.679 64.089 63.200 0.351 0.000 1.034 980 S HN 1.681 nan 8.310 nan 0.000 0.483 981 H N 1.902 121.128 119.070 0.259 0.000 3.108 981 H HA 0.610 5.166 4.556 0.000 0.000 0.329 981 H C -3.171 172.287 175.328 0.217 0.000 0.978 981 H CA -1.863 54.302 56.048 0.195 0.000 1.413 981 H CB 1.100 30.952 29.762 0.149 0.000 1.670 981 H HN 0.307 nan 8.280 nan 0.000 0.512 982 P HA 0.222 nan 4.420 nan 0.000 0.276 982 P C -0.443 177.009 177.300 0.252 0.000 1.230 982 P CA -0.178 63.040 63.100 0.196 0.000 0.776 982 P CB 1.652 33.425 31.700 0.122 0.000 0.888 983 I N 2.358 123.089 120.570 0.268 0.000 2.436 983 I HA 0.195 4.365 4.170 -0.000 0.000 0.289 983 I C 0.458 176.654 176.117 0.132 0.000 1.010 983 I CA -1.064 60.380 61.300 0.241 0.000 1.098 983 I CB 2.124 40.328 38.000 0.341 0.000 1.266 983 I HN 0.286 nan 8.210 nan 0.000 0.434 984 Q N 7.333 127.170 119.800 0.061 0.000 2.286 984 Q HA 0.401 4.740 4.340 -0.000 0.000 0.267 984 Q C -1.232 174.687 176.000 -0.135 0.000 1.028 984 Q CA 0.758 56.526 55.803 -0.059 0.000 0.901 984 Q CB 0.826 29.527 28.738 -0.063 0.000 1.183 984 Q HN 0.569 nan 8.270 nan 0.000 0.392 985 M N 3.175 122.623 119.600 -0.253 0.000 2.755 985 M HA 0.477 4.957 4.480 -0.000 0.000 0.298 985 M C -1.348 174.598 176.300 -0.590 0.000 1.251 985 M CA -1.008 54.142 55.300 -0.249 0.000 0.817 985 M CB 1.838 34.464 32.600 0.044 0.000 1.760 985 M HN 0.556 nan 8.290 nan 0.000 0.473 986 Y N 0.369 120.704 120.300 0.058 0.000 2.331 986 Y HA 0.383 4.933 4.550 -0.001 0.000 0.334 986 Y C -0.353 175.568 175.900 0.036 0.000 0.960 986 Y CA -0.816 57.308 58.100 0.039 0.000 1.130 986 Y CB 1.294 39.773 38.460 0.031 0.000 1.164 986 Y HN 0.479 nan 8.280 nan 0.000 0.458 987 Q N 4.084 123.947 119.800 0.106 0.000 2.322 987 Q HA 0.572 4.912 4.340 -0.000 0.000 0.256 987 Q C -1.079 174.956 176.000 0.059 0.000 0.960 987 Q CA -0.717 55.130 55.803 0.072 0.000 0.934 987 Q CB 0.860 29.617 28.738 0.033 0.000 1.200 987 Q HN 0.690 nan 8.270 nan 0.000 0.435 988 V N 1.002 120.937 119.914 0.034 0.000 2.667 988 V HA 0.661 4.781 4.120 -0.000 0.000 0.308 988 V C -0.849 175.171 176.094 -0.123 0.000 1.048 988 V CA -0.908 61.347 62.300 -0.075 0.000 0.928 988 V CB 1.799 33.523 31.823 -0.165 0.000 1.004 988 V HN 0.879 nan 8.190 nan 0.000 0.444 989 E N 2.237 122.324 120.200 -0.187 0.000 2.199 989 E HA 0.578 4.928 4.350 -0.000 0.000 0.265 989 E C -1.554 174.918 176.600 -0.214 0.000 0.882 989 E CA -0.678 55.662 56.400 -0.100 0.000 0.759 989 E CB 1.612 31.300 29.700 -0.020 0.000 1.148 989 E HN 0.643 nan 8.360 nan 0.000 0.412 990 F N 1.971 121.952 119.950 0.052 0.000 2.364 990 F HA 0.219 4.746 4.527 -0.001 0.000 0.316 990 F C 1.597 177.417 175.800 0.033 0.000 1.133 990 F CA -0.427 57.612 58.000 0.064 0.000 1.051 990 F CB 0.625 39.693 39.000 0.114 0.000 1.342 990 F HN 0.587 nan 8.300 nan 0.000 0.507 991 E N 0.230 120.560 120.200 0.218 0.000 2.118 991 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 991 E C 1.390 178.038 176.600 0.079 0.000 0.992 991 E CA 1.662 58.126 56.400 0.107 0.000 0.804 991 E CB -0.371 29.376 29.700 0.079 0.000 0.741 991 E HN 0.588 nan 8.360 nan 0.000 0.458 992 D N -1.186 119.264 120.400 0.084 0.000 2.363 992 D HA 0.022 4.662 4.640 -0.000 0.000 0.220 992 D C 1.374 177.717 176.300 0.072 0.000 0.994 992 D CA 0.876 54.908 54.000 0.053 0.000 0.890 992 D CB 0.098 40.913 40.800 0.025 0.000 0.906 992 D HN 0.261 nan 8.370 nan 0.000 0.530 993 G N -0.012 108.851 108.800 0.104 0.000 2.232 993 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.226 993 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.226 993 G C 0.438 175.395 174.900 0.096 0.000 0.996 993 G CA 0.286 45.435 45.100 0.081 0.000 0.626 993 G HN 0.831 nan 8.290 nan 0.000 0.509 994 S N 0.195 115.972 115.700 0.127 0.000 2.579 994 S HA 0.653 5.122 4.470 -0.000 0.000 0.275 994 S C -0.043 174.671 174.600 0.191 0.000 1.345 994 S CA 0.317 58.573 58.200 0.093 0.000 1.031 994 S CB 1.587 64.772 63.200 -0.025 0.000 0.892 994 S HN 0.672 nan 8.310 nan 0.000 0.529 995 Q N 0.480 120.353 119.800 0.122 0.000 2.451 995 Q HA 0.751 5.090 4.340 -0.000 0.000 0.281 995 Q C -1.237 174.838 176.000 0.126 0.000 1.099 995 Q CA -0.863 55.025 55.803 0.142 0.000 0.806 995 Q CB 2.149 30.928 28.738 0.068 0.000 1.419 995 Q HN 0.684 nan 8.270 nan 0.000 0.427 996 L N 0.275 121.588 121.223 0.151 0.000 2.469 996 L HA 0.594 4.934 4.340 -0.000 0.000 0.256 996 L C -1.208 175.732 176.870 0.118 0.000 1.006 996 L CA -1.082 53.837 54.840 0.131 0.000 0.832 996 L CB 2.561 44.737 42.059 0.194 0.000 1.421 996 L HN 0.317 nan 8.230 nan 0.000 0.410 997 V N 2.728 122.708 119.914 0.110 0.000 2.313 997 V HA 0.478 4.598 4.120 -0.000 0.000 0.278 997 V C -0.111 176.076 176.094 0.155 0.000 1.017 997 V CA -0.559 61.812 62.300 0.119 0.000 0.823 997 V CB 1.584 33.466 31.823 0.098 0.000 1.010 997 V HN 0.479 nan 8.190 nan 0.000 0.443 998 V N 2.509 122.537 119.914 0.190 0.000 3.103 998 V HA 0.694 4.813 4.120 -0.000 0.000 0.318 998 V C -0.155 176.099 176.094 0.267 0.000 1.114 998 V CA -1.179 61.244 62.300 0.204 0.000 1.020 998 V CB 1.953 33.891 31.823 0.192 0.000 1.085 998 V HN 0.655 nan 8.190 nan 0.000 0.446 999 K N 0.203 120.731 120.400 0.213 0.000 2.107 999 K HA 0.371 4.691 4.320 -0.000 0.000 0.251 999 K C 0.992 177.720 176.600 0.213 0.000 1.012 999 K CA -0.593 55.828 56.287 0.223 0.000 0.920 999 K CB 0.901 33.475 32.500 0.123 0.000 1.033 999 K HN 0.737 nan 8.250 nan 0.000 0.478 1000 R N 1.384 122.022 120.500 0.230 0.000 2.091 1000 R HA -0.169 4.170 4.340 -0.000 0.000 0.238 1000 R C 0.937 177.171 176.300 -0.110 0.000 1.136 1000 R CA 1.988 58.101 56.100 0.022 0.000 0.959 1000 R CB -0.389 29.971 30.300 0.101 0.000 0.856 1000 R HN 0.622 nan 8.270 nan 0.000 0.437 1001 D N 0.279 120.648 120.400 -0.051 0.000 2.350 1001 D HA -0.104 4.536 4.640 -0.000 0.000 0.216 1001 D C 0.286 176.519 176.300 -0.111 0.000 0.968 1001 D CA 0.902 54.838 54.000 -0.106 0.000 0.894 1001 D CB -0.030 40.747 40.800 -0.038 0.000 0.909 1001 D HN 0.371 nan 8.370 nan 0.000 0.520 1002 D N 0.097 120.491 120.400 -0.010 0.000 2.349 1002 D HA 0.038 4.678 4.640 -0.000 0.000 0.214 1002 D C 0.238 176.645 176.300 0.177 0.000 1.063 1002 D CA 0.122 54.204 54.000 0.137 0.000 0.847 1002 D CB 1.355 42.251 40.800 0.161 0.000 0.933 1002 D HN 0.011 nan 8.370 nan 0.000 0.513 1003 V N 1.189 121.061 119.914 -0.070 0.000 2.513 1003 V HA 0.330 4.450 4.120 -0.000 0.000 0.299 1003 V C -0.776 175.199 176.094 -0.198 0.000 1.035 1003 V CA -0.715 61.561 62.300 -0.041 0.000 0.889 1003 V CB 1.363 33.045 31.823 -0.236 0.000 0.988 1003 V HN -0.064 nan 8.190 nan 0.000 0.440 1004 Y N 0.975 121.269 120.300 -0.010 0.000 2.499 1004 Y HA 0.586 5.136 4.550 -0.000 0.000 0.347 1004 Y C 0.722 176.593 175.900 -0.048 0.000 0.987 1004 Y CA -0.951 57.124 58.100 -0.042 0.000 1.044 1004 Y CB 2.048 40.466 38.460 -0.071 0.000 1.245 1004 Y HN 0.734 nan 8.280 nan 0.000 0.461 1005 T N -0.918 113.691 114.554 0.091 0.000 2.882 1005 T HA 0.277 4.627 4.350 -0.000 0.000 0.287 1005 T C 1.087 175.815 174.700 0.045 0.000 1.014 1005 T CA -0.725 61.399 62.100 0.040 0.000 1.049 1005 T CB 0.753 69.626 68.868 0.009 0.000 1.001 1005 T HN 0.732 nan 8.240 nan 0.000 0.525 1006 L N 0.960 122.197 121.223 0.024 0.000 2.261 1006 L HA -0.083 4.256 4.340 -0.000 0.000 0.216 1006 L C 2.415 179.284 176.870 -0.001 0.000 1.114 1006 L CA 1.637 56.483 54.840 0.010 0.000 0.777 1006 L CB -0.399 41.665 42.059 0.009 0.000 0.910 1006 L HN 0.865 nan 8.230 nan 0.000 0.440 1007 D N -0.180 120.221 120.400 0.003 0.000 2.349 1007 D HA -0.092 4.548 4.640 -0.000 0.000 0.215 1007 D C 0.594 176.892 176.300 -0.003 0.000 1.016 1007 D CA -0.017 53.981 54.000 -0.003 0.000 0.870 1007 D CB 0.095 40.895 40.800 -0.001 0.000 0.917 1007 D HN 0.542 nan 8.370 nan 0.000 0.524 1008 E N 0.627 120.833 120.200 0.010 0.000 2.248 1008 E HA 0.301 4.650 4.350 -0.000 0.000 0.272 1008 E C -0.578 176.013 176.600 -0.015 0.000 1.008 1008 E CA -0.886 55.525 56.400 0.019 0.000 0.856 1008 E CB 1.670 31.410 29.700 0.066 0.000 1.120 1008 E HN -0.061 nan 8.360 nan 0.000 0.397 1009 E N 1.895 122.082 120.200 -0.022 0.000 2.383 1009 E HA 0.179 4.528 4.350 -0.000 0.000 0.264 1009 E C -0.863 175.650 176.600 -0.146 0.000 1.050 1009 E CA -0.299 56.055 56.400 -0.076 0.000 0.896 1009 E CB 0.665 30.337 29.700 -0.047 0.000 0.982 1009 E HN 0.398 nan 8.360 nan 0.000 0.424 1010 L N 4.991 126.044 121.223 -0.282 0.000 2.346 1010 L HA 0.548 4.888 4.340 -0.000 0.000 0.274 1010 L C -1.665 175.029 176.870 -0.294 0.000 1.007 1010 L CA -1.873 52.656 54.840 -0.518 0.000 0.818 1010 L CB 1.228 42.761 42.059 -0.876 0.000 1.284 1010 L HN 0.638 nan 8.230 nan 0.000 0.424 1011 P HA 0.000 nan 4.420 nan 0.000 0.216 1011 P CA 0.000 62.989 63.100 -0.185 0.000 0.800 1011 P CB 0.000 31.715 31.700 0.024 0.000 0.726