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_D 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 0.000 175.985 176.000 -0.026 0.000 1.003 897 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 897 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 898 S N 2.334 118.032 115.700 -0.002 0.000 2.533 898 S HA 0.353 4.822 4.470 -0.001 0.000 0.282 898 S C 0.099 174.705 174.600 0.011 0.000 1.304 898 S CA -0.155 58.057 58.200 0.020 0.000 1.063 898 S CB -0.021 63.199 63.200 0.034 0.000 0.881 898 S HN 0.164 nan 8.310 nan 0.000 0.493 899 I N 5.381 125.966 120.570 0.026 0.000 2.354 899 I HA 0.328 4.498 4.170 -0.001 0.000 0.292 899 I C 0.770 176.965 176.117 0.130 0.000 0.989 899 I CA -0.291 61.013 61.300 0.007 0.000 1.188 899 I CB 1.087 38.966 38.000 -0.202 0.000 1.342 899 I HN 0.744 nan 8.210 nan 0.000 0.457 900 T N 2.277 116.884 114.554 0.089 0.000 2.942 900 T HA 0.803 5.152 4.350 -0.001 0.000 0.289 900 T C 0.082 174.835 174.700 0.088 0.000 1.044 900 T CA -0.889 61.269 62.100 0.096 0.000 1.023 900 T CB 2.010 70.912 68.868 0.058 0.000 1.123 900 T HN 0.635 nan 8.240 nan 0.000 0.512 901 A N 0.052 122.917 122.820 0.075 0.000 2.483 901 A HA 0.542 4.862 4.320 -0.001 0.000 0.238 901 A C 1.655 179.261 177.584 0.037 0.000 1.070 901 A CA 0.342 52.413 52.037 0.057 0.000 0.770 901 A CB -1.285 17.737 19.000 0.037 0.000 1.008 901 A HN 2.392 nan 8.150 nan 0.000 0.497 902 G N 0.091 108.908 108.800 0.029 0.000 2.179 902 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.260 902 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.260 902 G C 0.382 175.292 174.900 0.016 0.000 0.977 902 G CA 0.651 45.761 45.100 0.018 0.000 0.641 902 G HN 1.157 nan 8.290 nan 0.000 0.533 903 Q N 0.814 120.627 119.800 0.021 0.000 2.286 903 Q HA 0.448 4.788 4.340 -0.001 0.000 0.257 903 Q C -0.015 175.989 176.000 0.006 0.000 0.941 903 Q CA -0.582 55.230 55.803 0.015 0.000 0.912 903 Q CB 0.422 29.170 28.738 0.017 0.000 1.192 903 Q HN 0.081 nan 8.270 nan 0.000 0.410 904 K N 3.168 123.572 120.400 0.006 0.000 2.339 904 K HA 0.227 4.546 4.320 -0.001 0.000 0.286 904 K C -0.206 176.400 176.600 0.009 0.000 1.050 904 K CA -0.020 56.270 56.287 0.004 0.000 0.956 904 K CB 0.819 33.326 32.500 0.012 0.000 0.990 904 K HN 0.546 nan 8.250 nan 0.000 0.475 905 V N 0.058 119.977 119.914 0.009 0.000 3.105 905 V HA 0.631 4.751 4.120 -0.001 0.000 0.311 905 V C -0.293 175.844 176.094 0.073 0.000 1.287 905 V CA -1.204 61.116 62.300 0.033 0.000 1.066 905 V CB 1.810 33.640 31.823 0.012 0.000 1.105 905 V HN 0.549 nan 8.190 nan 0.000 0.462 906 I N 1.254 121.908 120.570 0.141 0.000 2.465 906 I HA 0.775 4.944 4.170 -0.001 0.000 0.291 906 I C -0.129 176.215 176.117 0.379 0.000 1.014 906 I CA -0.083 61.347 61.300 0.217 0.000 1.093 906 I CB 1.766 39.838 38.000 0.119 0.000 1.267 906 I HN 0.865 nan 8.210 nan 0.000 0.431 907 S N 4.409 120.397 115.700 0.481 0.000 2.615 907 S HA 0.408 4.878 4.470 -0.001 0.000 0.269 907 S C -1.273 173.627 174.600 0.499 0.000 1.161 907 S CA -0.874 57.645 58.200 0.532 0.000 0.817 907 S CB 1.702 65.104 63.200 0.336 0.000 1.131 907 S HN 0.464 nan 8.310 nan 0.000 0.467 908 K N 2.193 122.679 120.400 0.144 0.000 2.383 908 K HA 0.158 4.478 4.320 -0.001 0.000 0.286 908 K C -0.093 176.584 176.600 0.128 0.000 1.051 908 K CA -0.156 56.092 56.287 -0.066 0.000 0.974 908 K CB 0.239 32.525 32.500 -0.357 0.000 0.968 908 K HN 0.618 nan 8.250 nan 0.000 0.475 909 H N 2.340 121.312 119.070 -0.165 0.000 2.660 909 H HA -0.029 4.527 4.556 -0.001 0.000 0.374 909 H C 1.291 176.386 175.328 -0.388 0.000 1.291 909 H CA 0.518 56.070 56.048 -0.826 0.000 1.437 909 H CB 0.981 30.216 29.762 -0.878 0.000 1.509 909 H HN 0.553 nan 8.280 nan 0.000 0.614 910 K N 1.076 120.921 120.400 -0.925 0.000 2.360 910 K HA -0.175 4.144 4.320 -0.001 0.000 0.201 910 K C 0.848 177.360 176.600 -0.146 0.000 1.046 910 K CA 1.519 57.547 56.287 -0.432 0.000 0.945 910 K CB -0.172 32.052 32.500 -0.460 0.000 0.750 910 K HN 0.654 nan 8.250 nan 0.000 0.464 911 N N 0.580 119.348 118.700 0.113 0.000 2.461 911 N HA 0.008 4.748 4.740 -0.001 0.000 0.188 911 N C 1.099 176.643 175.510 0.057 0.000 1.134 911 N CA 0.863 53.986 53.050 0.123 0.000 0.878 911 N CB 0.388 38.973 38.487 0.163 0.000 0.972 911 N HN 0.472 nan 8.380 nan 0.000 0.456 912 G N -0.623 108.184 108.800 0.012 0.000 2.195 912 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.246 912 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.246 912 G C 0.054 174.916 174.900 -0.064 0.000 0.984 912 G CA 0.113 45.190 45.100 -0.038 0.000 0.633 912 G HN 0.518 nan 8.290 nan 0.000 0.525 913 R N -0.899 119.619 120.500 0.031 0.000 2.720 913 R HA 0.675 5.014 4.340 -0.001 0.000 0.272 913 R C -0.460 175.854 176.300 0.024 0.000 0.991 913 R CA -0.857 55.240 56.100 -0.004 0.000 1.010 913 R CB 0.811 31.110 30.300 -0.001 0.000 1.141 913 R HN 0.053 nan 8.270 nan 0.000 0.494 914 F N 1.413 121.331 119.950 -0.054 0.000 2.412 914 F HA 0.274 4.801 4.527 -0.001 0.000 0.348 914 F C -0.154 175.577 175.800 -0.115 0.000 1.102 914 F CA 0.441 58.446 58.000 0.009 0.000 1.196 914 F CB 0.535 39.479 39.000 -0.093 0.000 1.144 914 F HN 0.292 nan 8.300 nan 0.000 0.541 915 Y N 0.162 120.694 120.300 0.387 0.000 2.615 915 Y HA 0.253 4.803 4.550 -0.001 0.000 0.341 915 Y C -0.376 175.708 175.900 0.307 0.000 1.089 915 Y CA -1.294 56.991 58.100 0.308 0.000 1.049 915 Y CB 1.447 40.108 38.460 0.334 0.000 1.296 915 Y HN 0.419 nan 8.280 nan 0.000 0.470 916 Q N 1.871 121.892 119.800 0.367 0.000 2.327 916 Q HA 0.560 4.900 4.340 -0.001 0.000 0.254 916 Q C -0.915 175.175 176.000 0.148 0.000 0.952 916 Q CA -0.231 55.694 55.803 0.203 0.000 0.884 916 Q CB 0.649 29.467 28.738 0.132 0.000 1.224 916 Q HN 0.832 nan 8.270 nan 0.000 0.422 917 C N 0.977 120.260 119.300 -0.028 0.000 3.285 917 C HA 0.762 5.222 4.460 -0.001 0.000 0.320 917 C C -0.850 174.050 174.990 -0.151 0.000 1.411 917 C CA -1.028 57.832 59.018 -0.263 0.000 1.429 917 C CB 1.402 28.608 27.740 -0.890 0.000 1.812 917 C HN 1.018 nan 8.230 nan 0.000 0.454 918 E N 0.288 120.391 120.200 -0.161 0.000 2.210 918 E HA 0.583 4.932 4.350 -0.001 0.000 0.266 918 E C -1.252 175.310 176.600 -0.064 0.000 0.883 918 E CA -0.510 55.846 56.400 -0.075 0.000 0.761 918 E CB 2.019 31.695 29.700 -0.039 0.000 1.156 918 E HN 0.621 nan 8.360 nan 0.000 0.412 919 V N 5.788 125.693 119.914 -0.015 0.000 2.421 919 V HA -0.012 4.108 4.120 -0.001 0.000 0.271 919 V C 1.310 177.420 176.094 0.026 0.000 1.031 919 V CA 0.188 62.507 62.300 0.031 0.000 1.032 919 V CB 0.578 32.457 31.823 0.092 0.000 1.009 919 V HN 0.699 nan 8.190 nan 0.000 0.477 920 V N 2.651 122.575 119.914 0.017 0.000 3.354 920 V HA 0.363 4.482 4.120 -0.001 0.000 0.258 920 V C 0.743 176.846 176.094 0.015 0.000 1.159 920 V CA 0.583 62.890 62.300 0.011 0.000 1.125 920 V CB -0.349 31.475 31.823 0.003 0.000 0.774 920 V HN 0.846 nan 8.190 nan 0.000 0.464 921 R N -0.171 120.342 120.500 0.022 0.000 2.664 921 R HA 0.486 4.825 4.340 -0.001 0.000 0.260 921 R C -2.151 174.142 176.300 -0.013 0.000 1.062 921 R CA -0.847 55.257 56.100 0.006 0.000 0.902 921 R CB 1.507 31.803 30.300 -0.007 0.000 1.258 921 R HN 0.293 nan 8.270 nan 0.000 0.465 922 L N 3.853 125.047 121.223 -0.048 0.000 2.265 922 L HA 0.418 4.758 4.340 -0.001 0.000 0.289 922 L C 0.388 177.180 176.870 -0.131 0.000 1.033 922 L CA -0.708 54.041 54.840 -0.152 0.000 0.814 922 L CB 1.554 43.533 42.059 -0.133 0.000 1.203 922 L HN 0.834 nan 8.230 nan 0.000 0.423 923 T N -0.917 113.545 114.554 -0.152 0.000 2.948 923 T HA 0.560 4.909 4.350 -0.001 0.000 0.285 923 T C 0.022 174.670 174.700 -0.086 0.000 1.019 923 T CA -0.647 61.399 62.100 -0.090 0.000 1.013 923 T CB 1.948 70.782 68.868 -0.055 0.000 1.117 923 T HN 0.377 nan 8.240 nan 0.000 0.533 924 T N 2.208 116.734 114.554 -0.046 0.000 2.815 924 T HA 0.414 4.763 4.350 -0.001 0.000 0.289 924 T C -0.797 173.893 174.700 -0.016 0.000 1.000 924 T CA -0.707 61.382 62.100 -0.018 0.000 0.958 924 T CB 1.019 69.881 68.868 -0.009 0.000 0.944 924 T HN 0.598 nan 8.240 nan 0.000 0.442 925 E N 2.555 122.759 120.200 0.008 0.000 2.151 925 E HA 0.332 4.682 4.350 -0.001 0.000 0.275 925 E C -0.511 175.997 176.600 -0.154 0.000 0.936 925 E CA -0.518 55.821 56.400 -0.101 0.000 0.777 925 E CB 1.739 31.403 29.700 -0.060 0.000 1.108 925 E HN 0.417 nan 8.360 nan 0.000 0.401 926 T N 3.744 118.145 114.554 -0.255 0.000 2.749 926 T HA 0.414 4.764 4.350 -0.001 0.000 0.287 926 T C -0.396 174.079 174.700 -0.375 0.000 0.970 926 T CA -0.337 61.685 62.100 -0.129 0.000 0.980 926 T CB -0.017 68.843 68.868 -0.014 0.000 0.924 926 T HN 0.163 nan 8.240 nan 0.000 0.456 927 F N 1.948 121.934 119.950 0.060 0.000 2.458 927 F HA 0.495 5.021 4.527 -0.001 0.000 0.330 927 F C 0.137 176.107 175.800 0.282 0.000 1.082 927 F CA -1.085 56.910 58.000 -0.008 0.000 0.995 927 F CB 1.272 40.233 39.000 -0.065 0.000 1.170 927 F HN 0.503 nan 8.300 nan 0.000 0.478 928 Y N 1.056 121.488 120.300 0.219 0.000 2.387 928 Y HA 0.412 4.961 4.550 -0.001 0.000 0.336 928 Y C -0.218 175.755 175.900 0.122 0.000 1.067 928 Y CA -1.129 57.124 58.100 0.254 0.000 1.114 928 Y CB 1.712 40.373 38.460 0.335 0.000 1.208 928 Y HN 0.496 nan 8.280 nan 0.000 0.458 929 E N 3.049 123.329 120.200 0.133 0.000 2.171 929 E HA 0.504 4.853 4.350 -0.001 0.000 0.271 929 E C -1.210 175.324 176.600 -0.110 0.000 0.916 929 E CA -0.859 55.492 56.400 -0.081 0.000 0.774 929 E CB 2.583 32.304 29.700 0.035 0.000 1.128 929 E HN 0.416 nan 8.360 nan 0.000 0.403 930 V N -0.044 119.805 119.914 -0.108 0.000 3.114 930 V HA 0.577 4.696 4.120 -0.001 0.000 0.308 930 V C -1.040 175.149 176.094 0.157 0.000 1.168 930 V CA -1.125 61.202 62.300 0.044 0.000 1.015 930 V CB 2.353 34.231 31.823 0.092 0.000 1.050 930 V HN 0.519 nan 8.190 nan 0.000 0.433 931 N N 1.731 120.560 118.700 0.214 0.000 2.446 931 N HA 0.580 5.319 4.740 -0.001 0.000 0.265 931 N C -0.927 174.720 175.510 0.228 0.000 0.975 931 N CA -0.205 53.015 53.050 0.283 0.000 0.928 931 N CB 1.298 39.907 38.487 0.204 0.000 1.160 931 N HN 0.657 nan 8.380 nan 0.000 0.495 932 F N 0.899 120.823 119.950 -0.044 0.000 2.485 932 F HA 0.052 4.579 4.527 -0.001 0.000 0.327 932 F C 2.031 177.824 175.800 -0.011 0.000 1.203 932 F CA -0.226 57.735 58.000 -0.066 0.000 1.295 932 F CB 0.571 39.461 39.000 -0.183 0.000 1.191 932 F HN 0.385 nan 8.300 nan 0.000 0.588 933 D N 0.361 120.847 120.400 0.142 0.000 2.221 933 D HA -0.162 4.478 4.640 -0.001 0.000 0.204 933 D C 1.490 177.852 176.300 0.103 0.000 0.982 933 D CA 1.459 55.518 54.000 0.098 0.000 0.857 933 D CB -0.364 40.481 40.800 0.075 0.000 0.934 933 D HN 0.544 nan 8.370 nan 0.000 0.475 934 D N -1.076 119.403 120.400 0.132 0.000 2.349 934 D HA 0.074 4.713 4.640 -0.001 0.000 0.224 934 D C 1.558 177.892 176.300 0.058 0.000 1.029 934 D CA 0.827 54.876 54.000 0.083 0.000 0.879 934 D CB -0.033 40.811 40.800 0.073 0.000 0.906 934 D HN 0.235 nan 8.370 nan 0.000 0.528 935 G N 0.237 109.085 108.800 0.080 0.000 2.213 935 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.236 935 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.236 935 G C 0.450 175.384 174.900 0.057 0.000 0.991 935 G CA 0.316 45.452 45.100 0.060 0.000 0.629 935 G HN 0.804 nan 8.290 nan 0.000 0.517 936 S N -0.033 115.676 115.700 0.015 0.000 2.579 936 S HA 0.623 5.092 4.470 -0.001 0.000 0.275 936 S C -0.278 174.336 174.600 0.022 0.000 1.345 936 S CA -0.087 58.074 58.200 -0.066 0.000 1.031 936 S CB 1.740 64.769 63.200 -0.286 0.000 0.892 936 S HN 1.268 nan 8.310 nan 0.000 0.529 937 F N 1.277 121.132 119.950 -0.159 0.000 2.508 937 F HA 0.651 5.177 4.527 -0.001 0.000 0.325 937 F C -0.090 175.630 175.800 -0.134 0.000 1.090 937 F CA -0.625 57.321 58.000 -0.091 0.000 0.945 937 F CB 2.071 41.038 39.000 -0.054 0.000 1.156 937 F HN 0.735 nan 8.300 nan 0.000 0.463 938 S N 3.409 118.623 115.700 -0.811 0.000 2.532 938 S HA 0.364 4.834 4.470 -0.001 0.000 0.299 938 S C -0.349 173.737 174.600 -0.857 0.000 1.105 938 S CA -0.553 57.296 58.200 -0.584 0.000 1.018 938 S CB 0.971 64.040 63.200 -0.218 0.000 1.021 938 S HN 0.757 nan 8.310 nan 0.000 0.483 939 D N 2.576 122.680 120.400 -0.492 0.000 2.433 939 D HA 0.077 4.716 4.640 -0.001 0.000 0.211 939 D C 0.052 176.288 176.300 -0.105 0.000 1.114 939 D CA -0.111 53.694 54.000 -0.326 0.000 0.837 939 D CB -0.252 40.467 40.800 -0.135 0.000 0.984 939 D HN 0.522 nan 8.370 nan 0.000 0.505 940 N N 0.721 119.403 118.700 -0.030 0.000 2.610 940 N HA 0.175 4.915 4.740 -0.001 0.000 0.307 940 N C -0.644 174.937 175.510 0.120 0.000 1.813 940 N CA -0.416 52.657 53.050 0.038 0.000 0.901 940 N CB -0.216 38.190 38.487 -0.135 0.000 1.354 940 N HN 0.074 nan 8.380 nan 0.000 0.491 941 L N 0.682 122.004 121.223 0.166 0.000 2.399 941 L HA 0.415 4.755 4.340 -0.001 0.000 0.266 941 L C -0.316 176.504 176.870 -0.085 0.000 1.114 941 L CA -0.877 54.059 54.840 0.160 0.000 0.804 941 L CB 0.568 42.819 42.059 0.319 0.000 1.146 941 L HN 0.163 nan 8.230 nan 0.000 0.451 942 Y N 1.941 122.228 120.300 -0.021 0.000 2.352 942 Y HA 0.226 4.775 4.550 -0.001 0.000 0.326 942 Y C -1.476 174.195 175.900 -0.380 0.000 1.166 942 Y CA -1.650 56.297 58.100 -0.255 0.000 1.182 942 Y CB 0.573 38.911 38.460 -0.204 0.000 1.216 942 Y HN 0.454 nan 8.280 nan 0.000 0.474 943 P HA -0.265 nan 4.420 nan 0.000 0.217 943 P C 0.904 178.131 177.300 -0.122 0.000 1.151 943 P CA 2.218 64.940 63.100 -0.631 0.000 0.849 943 P CB 0.157 31.571 31.700 -0.476 0.000 0.787 944 E N -0.964 119.202 120.200 -0.057 0.000 2.338 944 E HA -0.171 4.179 4.350 -0.001 0.000 0.197 944 E C 0.944 177.576 176.600 0.054 0.000 1.007 944 E CA 0.904 57.304 56.400 -0.000 0.000 0.849 944 E CB -0.820 28.860 29.700 -0.032 0.000 0.774 944 E HN 0.255 nan 8.360 nan 0.000 0.506 945 D N 0.863 121.321 120.400 0.097 0.000 2.347 945 D HA 0.005 4.644 4.640 -0.001 0.000 0.215 945 D C 0.385 176.786 176.300 0.168 0.000 0.976 945 D CA 0.404 54.497 54.000 0.155 0.000 0.884 945 D CB 0.180 41.117 40.800 0.228 0.000 0.915 945 D HN 0.216 nan 8.370 nan 0.000 0.526 946 I N 2.207 122.874 120.570 0.162 0.000 2.363 946 I HA -0.040 4.129 4.170 -0.001 0.000 0.292 946 I C 1.473 177.653 176.117 0.106 0.000 1.075 946 I CA 0.050 61.444 61.300 0.157 0.000 1.333 946 I CB 1.042 39.161 38.000 0.199 0.000 1.415 946 I HN -0.197 nan 8.210 nan 0.000 0.502 947 V N 2.739 122.704 119.914 0.086 0.000 3.483 947 V HA 0.101 4.220 4.120 -0.001 0.000 0.301 947 V C 1.408 177.528 176.094 0.044 0.000 1.389 947 V CA 0.584 62.922 62.300 0.064 0.000 1.101 947 V CB -0.189 31.672 31.823 0.064 0.000 0.971 947 V HN 0.757 nan 8.190 nan 0.000 0.434 948 S N 0.333 116.055 115.700 0.037 0.000 2.517 948 S HA 0.260 4.730 4.470 -0.001 0.000 0.214 948 S C 0.650 175.255 174.600 0.009 0.000 0.991 948 S CA 0.092 58.302 58.200 0.016 0.000 0.906 948 S CB -0.261 62.943 63.200 0.007 0.000 0.789 948 S HN 0.907 nan 8.310 nan 0.000 0.513 949 Q N -0.196 119.619 119.800 0.026 0.000 2.522 949 Q HA 0.448 4.787 4.340 -0.001 0.000 0.285 949 Q C -2.219 173.827 176.000 0.077 0.000 0.982 949 Q CA -0.925 54.892 55.803 0.024 0.000 0.805 949 Q CB 0.641 29.372 28.738 -0.012 0.000 1.457 949 Q HN -0.021 nan 8.270 nan 0.000 0.394 950 D N 0.723 121.203 120.400 0.133 0.000 2.494 950 D HA 0.229 4.868 4.640 -0.001 0.000 0.217 950 D C 0.044 176.485 176.300 0.236 0.000 1.153 950 D CA -0.423 53.694 54.000 0.195 0.000 0.954 950 D CB 0.171 41.138 40.800 0.278 0.000 1.034 950 D HN 0.627 nan 8.370 nan 0.000 0.518 951 C N 2.689 122.083 119.300 0.157 0.000 2.450 951 C HA -0.008 4.451 4.460 -0.001 0.000 0.279 951 C C 2.717 177.766 174.990 0.099 0.000 1.335 951 C CA -0.062 59.053 59.018 0.163 0.000 1.749 951 C CB -0.845 27.043 27.740 0.246 0.000 1.963 951 C HN 0.667 nan 8.230 nan 0.000 0.501 952 L N 0.665 121.912 121.223 0.041 0.000 2.127 952 L HA -0.237 4.103 4.340 -0.001 0.000 0.211 952 L C 2.726 179.554 176.870 -0.070 0.000 1.089 952 L CA 1.750 56.578 54.840 -0.020 0.000 0.757 952 L CB -0.604 41.432 42.059 -0.038 0.000 0.899 952 L HN 0.517 nan 8.230 nan 0.000 0.434 953 Q N -0.547 119.186 119.800 -0.111 0.000 2.259 953 Q HA -0.046 4.293 4.340 -0.001 0.000 0.201 953 Q C 1.271 176.939 176.000 -0.553 0.000 0.938 953 Q CA 0.848 56.427 55.803 -0.374 0.000 0.872 953 Q CB 0.277 28.688 28.738 -0.544 0.000 0.971 953 Q HN 0.444 nan 8.270 nan 0.000 0.494 954 F N 0.200 120.148 119.950 -0.003 0.000 2.654 954 F HA 0.444 4.970 4.527 -0.000 0.000 0.303 954 F C 0.818 176.611 175.800 -0.012 0.000 1.099 954 F CA 0.195 58.190 58.000 -0.010 0.000 1.270 954 F CB 1.104 40.093 39.000 -0.017 0.000 1.024 954 F HN 0.218 nan 8.300 nan 0.000 0.548 955 G N 1.491 110.360 108.800 0.115 0.000 2.725 955 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.220 955 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.220 955 G C -2.838 172.107 174.900 0.074 0.000 1.357 955 G CA -1.124 44.031 45.100 0.092 0.000 0.866 955 G HN 0.034 nan 8.290 nan 0.000 0.548 956 P HA 0.372 nan 4.420 nan 0.000 0.274 956 P C -2.424 174.550 177.300 -0.544 0.000 1.246 956 P CA -0.837 62.023 63.100 -0.401 0.000 0.795 956 P CB 0.205 31.584 31.700 -0.535 0.000 1.006 957 P HA 0.161 nan 4.420 nan 0.000 0.274 957 P C -0.403 176.599 177.300 -0.497 0.000 1.260 957 P CA -0.152 62.573 63.100 -0.625 0.000 0.793 957 P CB 0.080 31.396 31.700 -0.640 0.000 1.048 958 A N 0.313 123.025 122.820 -0.179 0.000 2.351 958 A HA 0.236 4.556 4.320 -0.001 0.000 0.257 958 A C 0.235 177.910 177.584 0.151 0.000 1.087 958 A CA -0.220 51.804 52.037 -0.022 0.000 0.798 958 A CB -0.421 18.574 19.000 -0.008 0.000 1.033 958 A HN 0.541 nan 8.150 nan 0.000 0.488 959 E N 0.706 121.027 120.200 0.202 0.000 2.585 959 E HA 0.304 4.654 4.350 -0.001 0.000 0.252 959 E C 1.243 177.934 176.600 0.151 0.000 0.981 959 E CA 1.658 58.194 56.400 0.227 0.000 0.943 959 E CB -0.409 29.359 29.700 0.113 0.000 0.923 959 E HN 1.661 nan 8.360 nan 0.000 0.486 960 G N 3.472 112.365 108.800 0.155 0.000 2.179 960 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.260 960 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.260 960 G C 0.266 175.225 174.900 0.100 0.000 0.977 960 G CA 0.308 45.464 45.100 0.093 0.000 0.641 960 G HN 0.685 nan 8.290 nan 0.000 0.533 961 E N 0.427 120.704 120.200 0.128 0.000 2.413 961 E HA 0.368 4.718 4.350 -0.001 0.000 0.263 961 E C 0.666 177.307 176.600 0.070 0.000 1.015 961 E CA -0.370 56.073 56.400 0.072 0.000 0.916 961 E CB 0.627 30.346 29.700 0.030 0.000 0.947 961 E HN 0.165 nan 8.360 nan 0.000 0.440 962 V N 5.245 125.179 119.914 0.033 0.000 2.572 962 V HA 0.206 4.325 4.120 -0.001 0.000 0.291 962 V C 0.291 176.393 176.094 0.013 0.000 1.039 962 V CA 0.161 62.474 62.300 0.022 0.000 1.055 962 V CB 0.632 32.460 31.823 0.008 0.000 0.969 962 V HN 0.552 nan 8.190 nan 0.000 0.482 963 V N 3.078 122.997 119.914 0.009 0.000 3.202 963 V HA 0.750 4.869 4.120 -0.001 0.000 0.306 963 V C -1.149 174.934 176.094 -0.018 0.000 1.283 963 V CA -1.033 61.270 62.300 0.005 0.000 1.065 963 V CB 2.271 34.114 31.823 0.033 0.000 1.079 963 V HN 0.685 nan 8.190 nan 0.000 0.448 964 Q N 0.529 120.326 119.800 -0.005 0.000 2.365 964 Q HA 0.827 5.166 4.340 -0.001 0.000 0.269 964 Q C -0.798 175.213 176.000 0.019 0.000 1.061 964 Q CA -0.539 55.257 55.803 -0.011 0.000 0.816 964 Q CB 2.404 31.145 28.738 0.004 0.000 1.325 964 Q HN 1.340 nan 8.270 nan 0.000 0.446 965 V N -0.760 119.167 119.914 0.021 0.000 2.789 965 V HA 0.671 4.790 4.120 -0.001 0.000 0.311 965 V C -0.926 175.311 176.094 0.239 0.000 1.073 965 V CA -1.093 61.273 62.300 0.110 0.000 0.921 965 V CB 2.117 33.972 31.823 0.054 0.000 1.009 965 V HN 0.635 nan 8.190 nan 0.000 0.426 966 R N 3.827 124.485 120.500 0.263 0.000 2.216 966 R HA 0.277 4.616 4.340 -0.001 0.000 0.332 966 R C -0.454 176.116 176.300 0.451 0.000 1.056 966 R CA -0.138 56.141 56.100 0.297 0.000 0.901 966 R CB 1.100 31.511 30.300 0.185 0.000 1.039 966 R HN 0.987 nan 8.270 nan 0.000 0.456 967 W N 2.560 124.038 121.300 0.295 0.000 2.166 967 W HA -0.024 4.636 4.660 -0.001 0.000 0.364 967 W C 1.114 177.741 176.519 0.181 0.000 1.344 967 W CA -0.254 57.246 57.345 0.259 0.000 1.471 967 W CB 1.164 30.793 29.460 0.282 0.000 1.220 967 W HN 0.574 nan 8.180 nan 0.000 0.666 968 T N -1.413 112.695 114.554 -0.743 0.000 3.077 968 T HA -0.256 4.093 4.350 -0.001 0.000 0.269 968 T C 0.719 175.300 174.700 -0.199 0.000 1.146 968 T CA 1.649 63.431 62.100 -0.530 0.000 1.091 968 T CB -0.389 68.018 68.868 -0.769 0.000 0.892 968 T HN 0.467 nan 8.240 nan 0.000 0.533 969 D N 0.186 120.585 120.400 -0.002 0.000 2.349 969 D HA 0.253 4.892 4.640 -0.001 0.000 0.214 969 D C 1.671 178.057 176.300 0.143 0.000 1.063 969 D CA 0.398 54.472 54.000 0.124 0.000 0.847 969 D CB -0.628 40.334 40.800 0.270 0.000 0.933 969 D HN 0.514 nan 8.370 nan 0.000 0.513 970 G N -0.262 108.626 108.800 0.146 0.000 2.199 970 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.254 970 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.254 970 G C 0.268 175.264 174.900 0.159 0.000 0.982 970 G CA 0.118 45.292 45.100 0.125 0.000 0.632 970 G HN 0.385 nan 8.290 nan 0.000 0.529 971 Q N -0.081 119.864 119.800 0.241 0.000 2.317 971 Q HA 0.631 4.971 4.340 -0.001 0.000 0.229 971 Q C 0.339 176.453 176.000 0.189 0.000 0.984 971 Q CA -0.437 55.459 55.803 0.154 0.000 0.911 971 Q CB 1.771 30.559 28.738 0.083 0.000 1.217 971 Q HN 0.317 nan 8.270 nan 0.000 0.501 972 V N 1.898 121.794 119.914 -0.030 0.000 2.435 972 V HA 0.389 4.508 4.120 -0.001 0.000 0.290 972 V C -0.992 174.987 176.094 -0.192 0.000 1.030 972 V CA -0.544 61.765 62.300 0.015 0.000 0.881 972 V CB 0.648 32.469 31.823 -0.003 0.000 0.983 972 V HN 0.557 nan 8.190 nan 0.000 0.445 973 Y N 1.418 121.717 120.300 -0.003 0.000 2.536 973 Y HA 0.719 5.268 4.550 -0.001 0.000 0.347 973 Y C 0.725 176.502 175.900 -0.205 0.000 1.000 973 Y CA -0.715 57.330 58.100 -0.091 0.000 1.051 973 Y CB 2.003 40.386 38.460 -0.129 0.000 1.259 973 Y HN 0.718 nan 8.280 nan 0.000 0.468 974 G N 0.411 109.205 108.800 -0.011 0.000 2.420 974 G HA2 0.649 4.608 3.960 -0.001 0.000 0.284 974 G HA3 0.649 4.608 3.960 -0.001 0.000 0.284 974 G C -0.918 173.882 174.900 -0.166 0.000 1.177 974 G CA 0.139 45.199 45.100 -0.066 0.000 0.841 974 G HN 0.882 nan 8.290 nan 0.000 0.527 975 A N 1.407 124.138 122.820 -0.149 0.000 2.493 975 A HA 0.862 5.182 4.320 -0.001 0.000 0.300 975 A C -1.309 176.254 177.584 -0.035 0.000 1.152 975 A CA -0.873 51.070 52.037 -0.158 0.000 0.643 975 A CB 1.448 20.215 19.000 -0.389 0.000 1.316 975 A HN 0.567 nan 8.150 nan 0.000 0.469 976 K N -0.040 120.370 120.400 0.015 0.000 2.471 976 K HA 0.556 4.876 4.320 -0.001 0.000 0.252 976 K C -1.168 175.500 176.600 0.112 0.000 0.938 976 K CA -0.197 56.131 56.287 0.068 0.000 0.796 976 K CB 1.765 34.300 32.500 0.057 0.000 1.161 976 K HN 0.555 nan 8.250 nan 0.000 0.425 977 F N 3.562 123.507 119.950 -0.008 0.000 2.543 977 F HA 0.057 4.583 4.527 -0.001 0.000 0.375 977 F C 0.645 176.454 175.800 0.016 0.000 1.075 977 F CA 0.144 58.134 58.000 -0.016 0.000 1.225 977 F CB 0.496 39.451 39.000 -0.075 0.000 1.099 977 F HN 0.351 nan 8.300 nan 0.000 0.561 978 V N 4.891 124.382 119.914 -0.706 0.000 2.484 978 V HA 0.485 4.604 4.120 -0.001 0.000 0.236 978 V C 0.724 176.342 176.094 -0.793 0.000 1.062 978 V CA 0.896 62.911 62.300 -0.474 0.000 1.081 978 V CB -0.384 31.391 31.823 -0.080 0.000 0.751 978 V HN 0.967 nan 8.190 nan 0.000 0.484 979 A N -0.302 121.887 122.820 -1.052 0.000 2.540 979 A HA 0.723 5.042 4.320 -0.001 0.000 0.291 979 A C -0.887 176.532 177.584 -0.275 0.000 1.083 979 A CA 0.212 51.873 52.037 -0.627 0.000 0.650 979 A CB 1.367 20.274 19.000 -0.154 0.000 1.292 979 A HN 0.540 nan 8.150 nan 0.000 0.435 980 S N 0.393 116.180 115.700 0.145 0.000 2.536 980 S HA 0.785 5.255 4.470 -0.001 0.000 0.287 980 S C -1.155 173.621 174.600 0.295 0.000 1.101 980 S CA -0.511 57.901 58.200 0.352 0.000 0.950 980 S CB 1.641 65.106 63.200 0.441 0.000 1.056 980 S HN 1.200 nan 8.310 nan 0.000 0.481 981 H N 2.571 121.801 119.070 0.265 0.000 2.934 981 H HA 0.516 5.071 4.556 -0.001 0.000 0.340 981 H C -3.109 172.355 175.328 0.226 0.000 1.008 981 H CA -1.485 54.684 56.048 0.202 0.000 1.317 981 H CB 2.475 32.331 29.762 0.156 0.000 1.670 981 H HN 0.546 nan 8.280 nan 0.000 0.516 982 P HA 0.197 nan 4.420 nan 0.000 0.280 982 P C -0.598 176.947 177.300 0.408 0.000 1.244 982 P CA -0.430 62.846 63.100 0.294 0.000 0.784 982 P CB 1.558 33.336 31.700 0.131 0.000 0.913 983 I N 2.493 123.250 120.570 0.313 0.000 2.447 983 I HA 0.230 4.400 4.170 -0.001 0.000 0.287 983 I C 0.557 176.761 176.117 0.144 0.000 1.023 983 I CA -0.924 60.523 61.300 0.245 0.000 1.083 983 I CB 1.452 39.624 38.000 0.285 0.000 1.245 983 I HN 0.361 nan 8.210 nan 0.000 0.434 984 Q N 6.297 126.142 119.800 0.074 0.000 2.286 984 Q HA 0.283 4.623 4.340 -0.001 0.000 0.267 984 Q C -0.722 175.193 176.000 -0.142 0.000 1.028 984 Q CA 0.241 56.012 55.803 -0.052 0.000 0.901 984 Q CB 0.950 29.653 28.738 -0.059 0.000 1.183 984 Q HN 0.475 nan 8.270 nan 0.000 0.392 985 M N 3.094 122.557 119.600 -0.228 0.000 2.821 985 M HA 0.396 4.876 4.480 -0.001 0.000 0.304 985 M C -0.988 174.965 176.300 -0.579 0.000 1.233 985 M CA -0.771 54.403 55.300 -0.210 0.000 0.851 985 M CB 1.056 33.672 32.600 0.027 0.000 1.723 985 M HN 0.353 nan 8.290 nan 0.000 0.493 986 Y N 0.107 120.440 120.300 0.054 0.000 2.326 986 Y HA 0.384 4.934 4.550 -0.001 0.000 0.329 986 Y C 0.032 175.951 175.900 0.031 0.000 0.973 986 Y CA -0.687 57.434 58.100 0.035 0.000 1.162 986 Y CB 1.314 39.791 38.460 0.028 0.000 1.147 986 Y HN 0.533 nan 8.280 nan 0.000 0.456 987 Q N 4.162 124.018 119.800 0.093 0.000 2.337 987 Q HA 0.542 4.881 4.340 -0.001 0.000 0.255 987 Q C -0.998 175.032 176.000 0.051 0.000 0.997 987 Q CA -0.679 55.162 55.803 0.063 0.000 0.925 987 Q CB 0.796 29.550 28.738 0.026 0.000 1.212 987 Q HN 0.678 nan 8.270 nan 0.000 0.436 988 V N 0.997 120.927 119.914 0.026 0.000 2.667 988 V HA 0.644 4.763 4.120 -0.001 0.000 0.308 988 V C -0.775 175.236 176.094 -0.139 0.000 1.048 988 V CA -0.907 61.342 62.300 -0.085 0.000 0.928 988 V CB 1.806 33.523 31.823 -0.177 0.000 1.004 988 V HN 0.844 nan 8.190 nan 0.000 0.444 989 E N 2.249 122.331 120.200 -0.197 0.000 2.199 989 E HA 0.568 4.917 4.350 -0.001 0.000 0.265 989 E C -1.510 174.959 176.600 -0.218 0.000 0.882 989 E CA -0.679 55.655 56.400 -0.110 0.000 0.759 989 E CB 1.539 31.225 29.700 -0.023 0.000 1.148 989 E HN 0.649 nan 8.360 nan 0.000 0.412 990 F N 1.716 121.700 119.950 0.058 0.000 2.362 990 F HA 0.190 4.717 4.527 -0.001 0.000 0.311 990 F C 1.872 177.691 175.800 0.031 0.000 1.161 990 F CA -0.333 57.706 58.000 0.066 0.000 1.085 990 F CB 0.551 39.621 39.000 0.116 0.000 1.311 990 F HN 0.616 nan 8.300 nan 0.000 0.524 991 E N 0.277 120.600 120.200 0.206 0.000 2.153 991 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 991 E C 1.283 177.929 176.600 0.076 0.000 0.988 991 E CA 1.474 57.935 56.400 0.102 0.000 0.811 991 E CB -0.087 29.659 29.700 0.078 0.000 0.746 991 E HN 0.693 nan 8.360 nan 0.000 0.466 992 D N -1.545 118.903 120.400 0.079 0.000 2.363 992 D HA -0.007 4.633 4.640 -0.001 0.000 0.226 992 D C 1.302 177.645 176.300 0.072 0.000 1.020 992 D CA 0.945 54.973 54.000 0.046 0.000 0.892 992 D CB 0.256 41.057 40.800 0.003 0.000 0.900 992 D HN 0.313 nan 8.370 nan 0.000 0.531 993 G N 0.069 108.934 108.800 0.107 0.000 2.234 993 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.235 993 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.235 993 G C 0.458 175.422 174.900 0.107 0.000 0.997 993 G CA 0.320 45.472 45.100 0.087 0.000 0.623 993 G HN 0.853 nan 8.290 nan 0.000 0.514 994 S N 0.249 116.037 115.700 0.147 0.000 2.579 994 S HA 0.634 5.104 4.470 -0.001 0.000 0.275 994 S C -0.041 174.690 174.600 0.219 0.000 1.345 994 S CA 0.389 58.661 58.200 0.120 0.000 1.031 994 S CB 1.551 64.759 63.200 0.014 0.000 0.892 994 S HN 0.678 nan 8.310 nan 0.000 0.529 995 Q N 0.565 120.447 119.800 0.136 0.000 2.451 995 Q HA 0.749 5.089 4.340 -0.001 0.000 0.281 995 Q C -1.174 174.904 176.000 0.129 0.000 1.099 995 Q CA -0.837 55.053 55.803 0.146 0.000 0.806 995 Q CB 2.152 30.931 28.738 0.068 0.000 1.419 995 Q HN 0.687 nan 8.270 nan 0.000 0.427 996 L N 0.273 121.586 121.223 0.151 0.000 2.469 996 L HA 0.626 4.966 4.340 -0.001 0.000 0.256 996 L C -1.205 175.732 176.870 0.111 0.000 1.006 996 L CA -1.108 53.809 54.840 0.128 0.000 0.832 996 L CB 2.563 44.737 42.059 0.192 0.000 1.421 996 L HN 0.316 nan 8.230 nan 0.000 0.410 997 V N 2.553 122.529 119.914 0.104 0.000 2.326 997 V HA 0.457 4.576 4.120 -0.001 0.000 0.281 997 V C -0.123 176.059 176.094 0.147 0.000 1.015 997 V CA -0.577 61.791 62.300 0.112 0.000 0.823 997 V CB 1.601 33.480 31.823 0.093 0.000 1.009 997 V HN 0.477 nan 8.190 nan 0.000 0.436 998 V N 2.446 122.469 119.914 0.181 0.000 3.103 998 V HA 0.696 4.815 4.120 -0.001 0.000 0.318 998 V C -0.146 176.102 176.094 0.255 0.000 1.114 998 V CA -1.155 61.261 62.300 0.193 0.000 1.020 998 V CB 1.919 33.849 31.823 0.179 0.000 1.085 998 V HN 0.658 nan 8.190 nan 0.000 0.446 999 K N 0.170 120.690 120.400 0.200 0.000 2.090 999 K HA 0.390 4.710 4.320 -0.001 0.000 0.250 999 K C 0.955 177.677 176.600 0.203 0.000 1.004 999 K CA -0.690 55.725 56.287 0.213 0.000 0.919 999 K CB 0.942 33.505 32.500 0.105 0.000 1.045 999 K HN 0.711 nan 8.250 nan 0.000 0.471 1000 R N 1.421 122.058 120.500 0.228 0.000 2.117 1000 R HA -0.205 4.135 4.340 -0.001 0.000 0.243 1000 R C 1.403 177.631 176.300 -0.119 0.000 1.143 1000 R CA 1.892 57.994 56.100 0.004 0.000 0.968 1000 R CB -0.505 29.851 30.300 0.093 0.000 0.863 1000 R HN 0.690 nan 8.270 nan 0.000 0.444 1001 D N -0.268 120.100 120.400 -0.053 0.000 2.310 1001 D HA -0.126 4.513 4.640 -0.001 0.000 0.212 1001 D C 0.066 176.306 176.300 -0.100 0.000 0.965 1001 D CA 0.925 54.867 54.000 -0.096 0.000 0.879 1001 D CB 0.028 40.809 40.800 -0.032 0.000 0.921 1001 D HN 0.319 nan 8.370 nan 0.000 0.510 1002 D N -0.049 120.346 120.400 -0.007 0.000 2.340 1002 D HA 0.054 4.693 4.640 -0.001 0.000 0.217 1002 D C 0.091 176.505 176.300 0.189 0.000 1.081 1002 D CA 0.034 54.118 54.000 0.141 0.000 0.842 1002 D CB 1.432 42.323 40.800 0.153 0.000 0.934 1002 D HN 0.038 nan 8.370 nan 0.000 0.511 1003 V N 1.124 121.004 119.914 -0.057 0.000 2.581 1003 V HA 0.343 4.463 4.120 -0.001 0.000 0.303 1003 V C -0.791 175.198 176.094 -0.174 0.000 1.041 1003 V CA -0.686 61.598 62.300 -0.026 0.000 0.907 1003 V CB 1.399 33.080 31.823 -0.236 0.000 0.994 1003 V HN -0.053 nan 8.190 nan 0.000 0.442 1004 Y N 0.901 121.203 120.300 0.004 0.000 2.512 1004 Y HA 0.573 5.122 4.550 -0.001 0.000 0.348 1004 Y C 0.676 176.554 175.900 -0.037 0.000 0.990 1004 Y CA -0.936 57.148 58.100 -0.026 0.000 1.033 1004 Y CB 2.105 40.539 38.460 -0.044 0.000 1.259 1004 Y HN 0.735 nan 8.280 nan 0.000 0.461 1005 T N -0.789 113.821 114.554 0.094 0.000 2.882 1005 T HA 0.293 4.643 4.350 -0.001 0.000 0.287 1005 T C 1.107 175.837 174.700 0.049 0.000 1.014 1005 T CA -0.732 61.394 62.100 0.044 0.000 1.049 1005 T CB 0.768 69.642 68.868 0.010 0.000 1.001 1005 T HN 0.718 nan 8.240 nan 0.000 0.525 1006 L N 0.986 122.226 121.223 0.027 0.000 2.261 1006 L HA -0.093 4.246 4.340 -0.001 0.000 0.216 1006 L C 2.472 179.342 176.870 0.001 0.000 1.114 1006 L CA 1.626 56.474 54.840 0.013 0.000 0.777 1006 L CB -0.456 41.610 42.059 0.011 0.000 0.910 1006 L HN 0.859 nan 8.230 nan 0.000 0.440 1007 D N -0.037 120.366 120.400 0.005 0.000 2.348 1007 D HA -0.097 4.542 4.640 -0.001 0.000 0.211 1007 D C 0.597 176.897 176.300 -0.001 0.000 0.998 1007 D CA 0.040 54.039 54.000 -0.001 0.000 0.873 1007 D CB 0.054 40.854 40.800 0.000 0.000 0.925 1007 D HN 0.552 nan 8.370 nan 0.000 0.524 1008 E N 0.742 120.950 120.200 0.013 0.000 2.248 1008 E HA 0.256 4.605 4.350 -0.001 0.000 0.272 1008 E C -0.349 176.245 176.600 -0.009 0.000 1.008 1008 E CA -0.941 55.472 56.400 0.021 0.000 0.856 1008 E CB 1.678 31.416 29.700 0.064 0.000 1.120 1008 E HN 0.050 nan 8.360 nan 0.000 0.397 1009 E N 2.491 122.680 120.200 -0.019 0.000 2.390 1009 E HA 0.160 4.509 4.350 -0.001 0.000 0.261 1009 E C -0.905 175.617 176.600 -0.130 0.000 1.076 1009 E CA -0.415 55.942 56.400 -0.072 0.000 0.905 1009 E CB 0.658 30.330 29.700 -0.047 0.000 0.984 1009 E HN 0.449 nan 8.360 nan 0.000 0.427 1010 L N 4.683 125.743 121.223 -0.272 0.000 2.346 1010 L HA 0.550 4.890 4.340 -0.001 0.000 0.274 1010 L C -1.709 174.984 176.870 -0.295 0.000 1.007 1010 L CA -1.984 52.553 54.840 -0.505 0.000 0.818 1010 L CB 1.346 42.866 42.059 -0.899 0.000 1.284 1010 L HN 0.665 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 62.997 63.100 -0.171 0.000 0.800 1011 P CB 0.000 31.713 31.700 0.021 0.000 0.726