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_B 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 0.000 175.987 176.000 -0.022 0.000 1.003 897 Q CA 0.000 55.789 55.803 -0.024 0.000 1.022 897 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 898 S N 2.124 117.824 115.700 0.000 0.000 2.545 898 S HA 0.655 5.124 4.470 -0.001 0.000 0.275 898 S C 0.185 174.796 174.600 0.019 0.000 1.299 898 S CA -0.689 57.526 58.200 0.024 0.000 1.048 898 S CB 0.660 63.884 63.200 0.040 0.000 0.938 898 S HN 0.311 nan 8.310 nan 0.000 0.496 899 I N 3.690 124.282 120.570 0.037 0.000 2.359 899 I HA 0.401 4.571 4.170 -0.001 0.000 0.294 899 I C 0.769 176.970 176.117 0.141 0.000 0.987 899 I CA -0.173 61.142 61.300 0.024 0.000 1.225 899 I CB 1.134 39.034 38.000 -0.167 0.000 1.366 899 I HN 0.962 nan 8.210 nan 0.000 0.466 900 T N 1.947 116.558 114.554 0.094 0.000 2.930 900 T HA 0.796 5.145 4.350 -0.001 0.000 0.290 900 T C 0.011 174.763 174.700 0.087 0.000 1.052 900 T CA -0.912 61.246 62.100 0.096 0.000 1.017 900 T CB 1.955 70.857 68.868 0.056 0.000 1.137 900 T HN 0.656 nan 8.240 nan 0.000 0.511 901 A N 0.032 122.894 122.820 0.071 0.000 2.483 901 A HA 0.551 4.870 4.320 -0.001 0.000 0.238 901 A C 1.658 179.263 177.584 0.035 0.000 1.070 901 A CA 0.333 52.401 52.037 0.053 0.000 0.770 901 A CB -1.259 17.761 19.000 0.032 0.000 1.008 901 A HN 2.383 nan 8.150 nan 0.000 0.497 902 G N -0.019 108.796 108.800 0.026 0.000 2.179 902 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.260 902 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.260 902 G C 0.390 175.299 174.900 0.015 0.000 0.977 902 G CA 0.686 45.796 45.100 0.016 0.000 0.641 902 G HN 1.145 nan 8.290 nan 0.000 0.533 903 Q N 0.793 120.605 119.800 0.020 0.000 2.286 903 Q HA 0.442 4.781 4.340 -0.001 0.000 0.257 903 Q C 0.013 176.017 176.000 0.006 0.000 0.941 903 Q CA -0.592 55.220 55.803 0.015 0.000 0.912 903 Q CB 0.422 29.171 28.738 0.018 0.000 1.192 903 Q HN 0.102 nan 8.270 nan 0.000 0.410 904 K N 3.042 123.445 120.400 0.006 0.000 2.322 904 K HA 0.244 4.563 4.320 -0.001 0.000 0.283 904 K C -0.176 176.431 176.600 0.010 0.000 1.042 904 K CA -0.028 56.262 56.287 0.005 0.000 0.958 904 K CB 0.872 33.380 32.500 0.014 0.000 0.984 904 K HN 0.547 nan 8.250 nan 0.000 0.473 905 V N -0.208 119.713 119.914 0.011 0.000 3.103 905 V HA 0.623 4.742 4.120 -0.001 0.000 0.311 905 V C -0.428 175.713 176.094 0.078 0.000 1.322 905 V CA -1.213 61.108 62.300 0.035 0.000 1.063 905 V CB 1.796 33.627 31.823 0.013 0.000 1.090 905 V HN 0.560 nan 8.190 nan 0.000 0.462 906 I N 1.302 121.959 120.570 0.144 0.000 2.436 906 I HA 0.768 4.937 4.170 -0.001 0.000 0.289 906 I C -0.153 176.198 176.117 0.391 0.000 1.010 906 I CA -0.069 61.367 61.300 0.226 0.000 1.098 906 I CB 1.755 39.830 38.000 0.126 0.000 1.266 906 I HN 0.848 nan 8.210 nan 0.000 0.434 907 S N 4.562 120.559 115.700 0.495 0.000 2.625 907 S HA 0.446 4.915 4.470 -0.001 0.000 0.271 907 S C -1.175 173.735 174.600 0.517 0.000 1.161 907 S CA -0.860 57.669 58.200 0.547 0.000 0.820 907 S CB 1.733 65.142 63.200 0.348 0.000 1.137 907 S HN 0.460 nan 8.310 nan 0.000 0.470 908 K N 2.386 122.873 120.400 0.145 0.000 2.349 908 K HA 0.155 4.474 4.320 -0.001 0.000 0.288 908 K C 0.084 176.738 176.600 0.090 0.000 1.058 908 K CA -0.398 55.831 56.287 -0.096 0.000 0.953 908 K CB 0.252 32.515 32.500 -0.395 0.000 0.997 908 K HN 0.560 nan 8.250 nan 0.000 0.477 909 H N 3.698 122.627 119.070 -0.235 0.000 2.671 909 H HA -0.014 4.541 4.556 -0.001 0.000 0.372 909 H C 0.875 175.964 175.328 -0.399 0.000 1.227 909 H CA 0.688 56.213 56.048 -0.873 0.000 1.426 909 H CB 1.091 30.293 29.762 -0.933 0.000 1.480 909 H HN 0.623 nan 8.280 nan 0.000 0.611 910 K N 1.363 121.385 120.400 -0.630 0.000 2.360 910 K HA -0.160 4.160 4.320 -0.001 0.000 0.201 910 K C 0.769 177.373 176.600 0.006 0.000 1.046 910 K CA 1.605 57.745 56.287 -0.246 0.000 0.945 910 K CB -0.121 32.189 32.500 -0.315 0.000 0.750 910 K HN 0.490 nan 8.250 nan 0.000 0.464 911 N N 0.478 119.343 118.700 0.275 0.000 2.461 911 N HA 0.022 4.762 4.740 -0.001 0.000 0.188 911 N C 1.092 176.626 175.510 0.040 0.000 1.134 911 N CA 0.783 53.899 53.050 0.110 0.000 0.878 911 N CB 0.411 38.912 38.487 0.023 0.000 0.972 911 N HN 0.457 nan 8.380 nan 0.000 0.456 912 G N -0.544 108.263 108.800 0.013 0.000 2.199 912 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.254 912 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.254 912 G C 0.073 174.920 174.900 -0.089 0.000 0.982 912 G CA 0.128 45.200 45.100 -0.047 0.000 0.632 912 G HN 0.512 nan 8.290 nan 0.000 0.529 913 R N -0.895 119.597 120.500 -0.013 0.000 2.720 913 R HA 0.669 5.008 4.340 -0.001 0.000 0.272 913 R C -0.460 175.814 176.300 -0.044 0.000 0.991 913 R CA -0.832 55.237 56.100 -0.052 0.000 1.010 913 R CB 0.766 31.039 30.300 -0.045 0.000 1.141 913 R HN 0.057 nan 8.270 nan 0.000 0.494 914 F N 1.413 121.314 119.950 -0.081 0.000 2.412 914 F HA 0.278 4.804 4.527 -0.001 0.000 0.348 914 F C -0.182 175.531 175.800 -0.146 0.000 1.102 914 F CA 0.390 58.382 58.000 -0.014 0.000 1.196 914 F CB 0.567 39.507 39.000 -0.100 0.000 1.144 914 F HN 0.293 nan 8.300 nan 0.000 0.541 915 Y N 0.288 120.814 120.300 0.377 0.000 2.615 915 Y HA 0.256 4.805 4.550 -0.001 0.000 0.341 915 Y C -0.337 175.762 175.900 0.331 0.000 1.089 915 Y CA -1.296 56.992 58.100 0.314 0.000 1.049 915 Y CB 1.510 40.173 38.460 0.339 0.000 1.296 915 Y HN 0.444 nan 8.280 nan 0.000 0.470 916 Q N 1.895 121.927 119.800 0.386 0.000 2.373 916 Q HA 0.577 4.917 4.340 -0.001 0.000 0.255 916 Q C -0.904 175.204 176.000 0.181 0.000 0.980 916 Q CA -0.231 55.706 55.803 0.223 0.000 0.882 916 Q CB 0.708 29.533 28.738 0.145 0.000 1.249 916 Q HN 0.830 nan 8.270 nan 0.000 0.438 917 C N 0.744 120.040 119.300 -0.006 0.000 3.323 917 C HA 0.739 5.198 4.460 -0.001 0.000 0.324 917 C C -0.935 173.965 174.990 -0.150 0.000 1.428 917 C CA -1.035 57.837 59.018 -0.245 0.000 1.368 917 C CB 1.337 28.541 27.740 -0.894 0.000 1.731 917 C HN 1.037 nan 8.230 nan 0.000 0.455 918 E N 0.365 120.468 120.200 -0.163 0.000 2.199 918 E HA 0.601 4.950 4.350 -0.001 0.000 0.269 918 E C -1.202 175.354 176.600 -0.073 0.000 0.899 918 E CA -0.516 55.837 56.400 -0.079 0.000 0.772 918 E CB 2.029 31.703 29.700 -0.042 0.000 1.155 918 E HN 0.624 nan 8.360 nan 0.000 0.408 919 V N 5.565 125.466 119.914 -0.022 0.000 2.439 919 V HA -0.003 4.116 4.120 -0.001 0.000 0.271 919 V C 1.250 177.355 176.094 0.019 0.000 1.040 919 V CA 0.163 62.477 62.300 0.024 0.000 1.002 919 V CB 0.751 32.626 31.823 0.086 0.000 1.000 919 V HN 0.700 nan 8.190 nan 0.000 0.477 920 V N 2.611 122.532 119.914 0.011 0.000 3.471 920 V HA 0.414 4.533 4.120 -0.001 0.000 0.258 920 V C 0.726 176.826 176.094 0.010 0.000 1.192 920 V CA 0.452 62.755 62.300 0.005 0.000 1.116 920 V CB -0.230 31.591 31.823 -0.004 0.000 0.792 920 V HN 0.812 nan 8.190 nan 0.000 0.459 921 R N -0.105 120.405 120.500 0.016 0.000 2.664 921 R HA 0.489 4.828 4.340 -0.001 0.000 0.260 921 R C -2.081 174.207 176.300 -0.020 0.000 1.062 921 R CA -0.810 55.290 56.100 -0.001 0.000 0.902 921 R CB 1.684 31.977 30.300 -0.012 0.000 1.258 921 R HN 0.321 nan 8.270 nan 0.000 0.465 922 L N 4.018 125.207 121.223 -0.056 0.000 2.262 922 L HA 0.402 4.741 4.340 -0.001 0.000 0.288 922 L C 0.474 177.259 176.870 -0.141 0.000 1.035 922 L CA -0.669 54.073 54.840 -0.163 0.000 0.820 922 L CB 1.440 43.408 42.059 -0.151 0.000 1.204 922 L HN 0.798 nan 8.230 nan 0.000 0.424 923 T N -0.892 113.567 114.554 -0.159 0.000 2.936 923 T HA 0.554 4.904 4.350 -0.001 0.000 0.282 923 T C 0.057 174.697 174.700 -0.101 0.000 1.003 923 T CA -0.647 61.393 62.100 -0.099 0.000 1.005 923 T CB 1.938 70.768 68.868 -0.063 0.000 1.097 923 T HN 0.376 nan 8.240 nan 0.000 0.532 924 T N 2.129 116.645 114.554 -0.063 0.000 2.815 924 T HA 0.408 4.758 4.350 -0.001 0.000 0.289 924 T C -0.774 173.897 174.700 -0.049 0.000 1.000 924 T CA -0.706 61.368 62.100 -0.044 0.000 0.958 924 T CB 1.014 69.865 68.868 -0.028 0.000 0.944 924 T HN 0.598 nan 8.240 nan 0.000 0.442 925 E N 2.600 122.772 120.200 -0.046 0.000 2.133 925 E HA 0.318 4.667 4.350 -0.001 0.000 0.274 925 E C -0.487 175.950 176.600 -0.271 0.000 0.930 925 E CA -0.506 55.789 56.400 -0.174 0.000 0.770 925 E CB 1.652 31.257 29.700 -0.159 0.000 1.104 925 E HN 0.423 nan 8.360 nan 0.000 0.403 926 T N 3.742 118.100 114.554 -0.327 0.000 2.744 926 T HA 0.404 4.754 4.350 -0.001 0.000 0.291 926 T C -0.378 174.058 174.700 -0.440 0.000 0.957 926 T CA -0.290 61.690 62.100 -0.200 0.000 1.002 926 T CB 0.007 68.848 68.868 -0.046 0.000 0.919 926 T HN 0.173 nan 8.240 nan 0.000 0.468 927 F N 2.241 122.221 119.950 0.050 0.000 2.480 927 F HA 0.519 5.045 4.527 -0.001 0.000 0.329 927 F C -0.239 175.724 175.800 0.272 0.000 1.091 927 F CA -1.130 56.865 58.000 -0.009 0.000 0.972 927 F CB 1.229 40.197 39.000 -0.053 0.000 1.150 927 F HN 0.396 nan 8.300 nan 0.000 0.467 928 Y N 1.373 121.796 120.300 0.205 0.000 2.361 928 Y HA 0.399 4.948 4.550 -0.001 0.000 0.332 928 Y C -0.085 175.876 175.900 0.103 0.000 1.101 928 Y CA -1.844 56.391 58.100 0.225 0.000 1.137 928 Y CB 1.273 39.922 38.460 0.314 0.000 1.207 928 Y HN 0.537 nan 8.280 nan 0.000 0.463 929 E N 2.732 122.988 120.200 0.094 0.000 2.171 929 E HA 0.616 4.965 4.350 -0.001 0.000 0.271 929 E C -1.074 175.441 176.600 -0.142 0.000 0.916 929 E CA -0.945 55.399 56.400 -0.093 0.000 0.774 929 E CB 2.419 32.142 29.700 0.038 0.000 1.128 929 E HN 0.386 nan 8.360 nan 0.000 0.403 930 V N 0.049 119.897 119.914 -0.111 0.000 3.114 930 V HA 0.566 4.685 4.120 -0.001 0.000 0.308 930 V C -1.153 175.032 176.094 0.151 0.000 1.168 930 V CA -1.117 61.205 62.300 0.036 0.000 1.015 930 V CB 2.383 34.266 31.823 0.101 0.000 1.050 930 V HN 0.521 nan 8.190 nan 0.000 0.433 931 N N 1.977 120.801 118.700 0.207 0.000 2.446 931 N HA 0.572 5.311 4.740 -0.001 0.000 0.265 931 N C -0.865 174.788 175.510 0.238 0.000 0.975 931 N CA -0.200 53.014 53.050 0.274 0.000 0.928 931 N CB 1.261 39.868 38.487 0.200 0.000 1.160 931 N HN 0.659 nan 8.380 nan 0.000 0.495 932 F N 0.901 120.824 119.950 -0.046 0.000 2.485 932 F HA 0.037 4.563 4.527 -0.001 0.000 0.327 932 F C 2.029 177.824 175.800 -0.009 0.000 1.203 932 F CA -0.203 57.759 58.000 -0.063 0.000 1.295 932 F CB 0.541 39.436 39.000 -0.176 0.000 1.191 932 F HN 0.383 nan 8.300 nan 0.000 0.588 933 D N 0.317 120.804 120.400 0.146 0.000 2.263 933 D HA -0.151 4.488 4.640 -0.001 0.000 0.208 933 D C 1.515 177.878 176.300 0.105 0.000 0.971 933 D CA 1.365 55.425 54.000 0.099 0.000 0.867 933 D CB -0.362 40.482 40.800 0.073 0.000 0.929 933 D HN 0.543 nan 8.370 nan 0.000 0.492 934 D N -0.983 119.498 120.400 0.135 0.000 2.349 934 D HA 0.057 4.696 4.640 -0.001 0.000 0.224 934 D C 1.581 177.917 176.300 0.060 0.000 1.029 934 D CA 0.884 54.935 54.000 0.085 0.000 0.879 934 D CB -0.001 40.846 40.800 0.078 0.000 0.906 934 D HN 0.233 nan 8.370 nan 0.000 0.528 935 G N 0.175 109.023 108.800 0.080 0.000 2.213 935 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.236 935 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.236 935 G C 0.437 175.369 174.900 0.053 0.000 0.991 935 G CA 0.281 45.417 45.100 0.060 0.000 0.629 935 G HN 0.793 nan 8.290 nan 0.000 0.517 936 S N -0.023 115.682 115.700 0.008 0.000 2.579 936 S HA 0.624 5.093 4.470 -0.001 0.000 0.275 936 S C -0.282 174.324 174.600 0.010 0.000 1.345 936 S CA -0.094 58.062 58.200 -0.074 0.000 1.031 936 S CB 1.727 64.749 63.200 -0.296 0.000 0.892 936 S HN 1.260 nan 8.310 nan 0.000 0.529 937 F N 1.258 121.108 119.950 -0.168 0.000 2.495 937 F HA 0.643 5.169 4.527 -0.001 0.000 0.327 937 F C -0.079 175.636 175.800 -0.143 0.000 1.103 937 F CA -0.640 57.300 58.000 -0.099 0.000 0.949 937 F CB 2.041 41.008 39.000 -0.056 0.000 1.142 937 F HN 0.728 nan 8.300 nan 0.000 0.457 938 S N 3.509 118.736 115.700 -0.788 0.000 2.502 938 S HA 0.369 4.838 4.470 -0.001 0.000 0.304 938 S C -0.329 173.768 174.600 -0.838 0.000 1.097 938 S CA -0.558 57.299 58.200 -0.572 0.000 1.045 938 S CB 0.934 63.996 63.200 -0.230 0.000 1.019 938 S HN 0.757 nan 8.310 nan 0.000 0.481 939 D N 2.606 122.710 120.400 -0.494 0.000 2.469 939 D HA 0.081 4.720 4.640 -0.001 0.000 0.213 939 D C 0.025 176.255 176.300 -0.117 0.000 1.135 939 D CA -0.133 53.671 54.000 -0.327 0.000 0.834 939 D CB -0.241 40.480 40.800 -0.132 0.000 1.009 939 D HN 0.516 nan 8.370 nan 0.000 0.507 940 N N 0.521 119.187 118.700 -0.057 0.000 2.610 940 N HA 0.182 4.921 4.740 -0.001 0.000 0.307 940 N C -0.831 174.738 175.510 0.099 0.000 1.813 940 N CA -0.582 52.439 53.050 -0.048 0.000 0.901 940 N CB 0.042 38.393 38.487 -0.227 0.000 1.354 940 N HN 0.001 nan 8.380 nan 0.000 0.491 941 L N 0.847 122.173 121.223 0.173 0.000 2.399 941 L HA 0.507 4.846 4.340 -0.001 0.000 0.266 941 L C -0.718 176.138 176.870 -0.023 0.000 1.114 941 L CA -0.560 54.396 54.840 0.192 0.000 0.804 941 L CB 0.438 42.695 42.059 0.330 0.000 1.146 941 L HN 0.200 nan 8.230 nan 0.000 0.451 942 Y N 4.144 124.457 120.300 0.022 0.000 2.376 942 Y HA 0.331 4.881 4.550 -0.001 0.000 0.325 942 Y C -1.451 174.224 175.900 -0.374 0.000 1.199 942 Y CA -1.520 56.452 58.100 -0.214 0.000 1.206 942 Y CB 0.505 38.863 38.460 -0.170 0.000 1.229 942 Y HN 0.579 nan 8.280 nan 0.000 0.480 943 P HA -0.266 nan 4.420 nan 0.000 0.216 943 P C 1.176 178.384 177.300 -0.154 0.000 1.154 943 P CA 2.140 64.843 63.100 -0.662 0.000 0.865 943 P CB 0.232 31.627 31.700 -0.508 0.000 0.789 944 E N -0.731 119.422 120.200 -0.078 0.000 2.338 944 E HA -0.184 4.165 4.350 -0.001 0.000 0.197 944 E C 0.813 177.435 176.600 0.037 0.000 1.007 944 E CA 1.096 57.484 56.400 -0.020 0.000 0.849 944 E CB -0.966 28.706 29.700 -0.046 0.000 0.774 944 E HN 0.300 nan 8.360 nan 0.000 0.506 945 D N 0.882 121.330 120.400 0.080 0.000 2.348 945 D HA 0.013 4.652 4.640 -0.001 0.000 0.216 945 D C 0.507 176.901 176.300 0.156 0.000 0.970 945 D CA 0.319 54.406 54.000 0.144 0.000 0.889 945 D CB 0.209 41.142 40.800 0.222 0.000 0.912 945 D HN 0.200 nan 8.370 nan 0.000 0.524 946 I N 2.164 122.822 120.570 0.146 0.000 2.379 946 I HA -0.044 4.125 4.170 -0.001 0.000 0.290 946 I C 1.479 177.656 176.117 0.099 0.000 1.063 946 I CA 0.059 61.448 61.300 0.149 0.000 1.351 946 I CB 1.068 39.184 38.000 0.194 0.000 1.410 946 I HN -0.198 nan 8.210 nan 0.000 0.505 947 V N 2.746 122.710 119.914 0.084 0.000 3.483 947 V HA 0.107 4.226 4.120 -0.001 0.000 0.301 947 V C 1.375 177.498 176.094 0.048 0.000 1.389 947 V CA 0.578 62.916 62.300 0.062 0.000 1.101 947 V CB -0.184 31.676 31.823 0.062 0.000 0.971 947 V HN 0.761 nan 8.190 nan 0.000 0.434 948 S N 0.281 116.008 115.700 0.046 0.000 2.517 948 S HA 0.288 4.757 4.470 -0.001 0.000 0.214 948 S C 0.622 175.243 174.600 0.034 0.000 0.991 948 S CA 0.047 58.266 58.200 0.031 0.000 0.906 948 S CB -0.250 62.962 63.200 0.020 0.000 0.789 948 S HN 0.901 nan 8.310 nan 0.000 0.513 949 Q N -0.347 119.484 119.800 0.051 0.000 2.575 949 Q HA 0.430 4.769 4.340 -0.001 0.000 0.290 949 Q C -2.169 173.890 176.000 0.099 0.000 0.963 949 Q CA -0.938 54.907 55.803 0.070 0.000 0.783 949 Q CB 0.593 29.359 28.738 0.046 0.000 1.467 949 Q HN -0.018 nan 8.270 nan 0.000 0.402 950 D N 0.684 121.178 120.400 0.158 0.000 2.494 950 D HA 0.220 4.859 4.640 -0.001 0.000 0.217 950 D C 0.080 176.456 176.300 0.127 0.000 1.153 950 D CA -0.331 53.745 54.000 0.125 0.000 0.954 950 D CB 0.434 41.302 40.800 0.114 0.000 1.034 950 D HN 0.631 nan 8.370 nan 0.000 0.518 951 C N 2.790 122.149 119.300 0.098 0.000 2.450 951 C HA -0.004 4.456 4.460 -0.001 0.000 0.279 951 C C 2.781 177.795 174.990 0.041 0.000 1.335 951 C CA -0.110 58.977 59.018 0.116 0.000 1.749 951 C CB -0.775 27.099 27.740 0.224 0.000 1.963 951 C HN 0.666 nan 8.230 nan 0.000 0.501 952 L N 1.262 122.471 121.223 -0.023 0.000 2.079 952 L HA -0.252 4.087 4.340 -0.001 0.000 0.210 952 L C 2.848 179.642 176.870 -0.127 0.000 1.081 952 L CA 2.142 56.938 54.840 -0.072 0.000 0.752 952 L CB -0.552 41.456 42.059 -0.086 0.000 0.896 952 L HN 0.611 nan 8.230 nan 0.000 0.433 953 Q N -1.896 117.766 119.800 -0.231 0.000 2.392 953 Q HA -0.002 4.337 4.340 -0.001 0.000 0.219 953 Q C 1.210 176.886 176.000 -0.540 0.000 0.895 953 Q CA 0.540 56.073 55.803 -0.450 0.000 0.929 953 Q CB 0.078 28.395 28.738 -0.703 0.000 1.077 953 Q HN 0.400 nan 8.270 nan 0.000 0.532 954 F N 1.159 121.106 119.950 -0.005 0.000 2.698 954 F HA 0.492 5.018 4.527 -0.001 0.000 0.304 954 F C 0.882 176.672 175.800 -0.017 0.000 1.108 954 F CA -0.075 57.917 58.000 -0.013 0.000 1.263 954 F CB 1.409 40.397 39.000 -0.020 0.000 1.013 954 F HN 0.277 nan 8.300 nan 0.000 0.532 955 G N 1.894 110.766 108.800 0.118 0.000 2.782 955 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.228 955 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.228 955 G C -2.879 172.056 174.900 0.058 0.000 1.372 955 G CA -1.196 43.956 45.100 0.087 0.000 0.862 955 G HN 0.024 nan 8.290 nan 0.000 0.547 956 P HA 0.334 nan 4.420 nan 0.000 0.274 956 P C -2.187 174.789 177.300 -0.539 0.000 1.237 956 P CA -0.908 61.944 63.100 -0.414 0.000 0.793 956 P CB 0.679 32.012 31.700 -0.611 0.000 0.977 957 P HA 0.122 nan 4.420 nan 0.000 0.274 957 P C -0.317 176.687 177.300 -0.493 0.000 1.260 957 P CA -0.220 62.544 63.100 -0.559 0.000 0.793 957 P CB 0.276 31.678 31.700 -0.497 0.000 1.048 958 A N 0.392 123.101 122.820 -0.185 0.000 2.386 958 A HA 0.119 4.438 4.320 -0.001 0.000 0.248 958 A C 0.436 178.105 177.584 0.141 0.000 1.082 958 A CA -0.419 51.599 52.037 -0.032 0.000 0.789 958 A CB -0.422 18.570 19.000 -0.014 0.000 1.025 958 A HN 0.530 nan 8.150 nan 0.000 0.490 959 E N 0.248 120.571 120.200 0.205 0.000 2.480 959 E HA 0.291 4.640 4.350 -0.001 0.000 0.258 959 E C 1.137 177.825 176.600 0.146 0.000 0.984 959 E CA 1.149 57.695 56.400 0.244 0.000 0.930 959 E CB 0.269 30.036 29.700 0.112 0.000 0.936 959 E HN 1.283 nan 8.360 nan 0.000 0.466 960 G N 3.394 112.278 108.800 0.141 0.000 2.225 960 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.254 960 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.254 960 G C 0.318 175.273 174.900 0.091 0.000 0.988 960 G CA 0.484 45.634 45.100 0.084 0.000 0.625 960 G HN 0.613 nan 8.290 nan 0.000 0.527 961 E N 0.663 120.933 120.200 0.117 0.000 2.413 961 E HA 0.375 4.724 4.350 -0.001 0.000 0.263 961 E C 0.678 177.320 176.600 0.070 0.000 1.015 961 E CA -0.363 56.078 56.400 0.068 0.000 0.916 961 E CB 0.649 30.366 29.700 0.029 0.000 0.947 961 E HN 0.189 nan 8.360 nan 0.000 0.440 962 V N 5.267 125.203 119.914 0.036 0.000 2.572 962 V HA 0.183 4.302 4.120 -0.001 0.000 0.291 962 V C 0.287 176.393 176.094 0.020 0.000 1.039 962 V CA 0.143 62.458 62.300 0.026 0.000 1.055 962 V CB 0.597 32.428 31.823 0.012 0.000 0.969 962 V HN 0.551 nan 8.190 nan 0.000 0.482 963 V N 2.801 122.725 119.914 0.017 0.000 3.159 963 V HA 0.705 4.825 4.120 -0.001 0.000 0.308 963 V C -1.204 174.883 176.094 -0.011 0.000 1.190 963 V CA -1.021 61.287 62.300 0.014 0.000 1.037 963 V CB 2.479 34.329 31.823 0.044 0.000 1.060 963 V HN 0.630 nan 8.190 nan 0.000 0.437 964 Q N 0.947 120.748 119.800 0.002 0.000 2.282 964 Q HA 0.807 5.146 4.340 -0.001 0.000 0.260 964 Q C -0.935 175.075 176.000 0.017 0.000 0.964 964 Q CA -0.582 55.219 55.803 -0.004 0.000 0.880 964 Q CB 2.300 31.045 28.738 0.012 0.000 1.286 964 Q HN 0.742 nan 8.270 nan 0.000 0.445 965 V N 1.869 121.787 119.914 0.007 0.000 2.656 965 V HA 0.472 4.591 4.120 -0.001 0.000 0.307 965 V C -0.193 176.027 176.094 0.210 0.000 1.051 965 V CA -0.930 61.417 62.300 0.077 0.000 0.893 965 V CB 2.437 34.228 31.823 -0.052 0.000 0.999 965 V HN 0.639 nan 8.190 nan 0.000 0.426 966 R N 3.973 124.625 120.500 0.254 0.000 2.198 966 R HA 0.241 4.580 4.340 -0.001 0.000 0.339 966 R C -0.493 176.075 176.300 0.447 0.000 1.020 966 R CA -0.368 55.911 56.100 0.299 0.000 0.864 966 R CB 0.715 31.125 30.300 0.184 0.000 1.105 966 R HN 0.872 nan 8.270 nan 0.000 0.463 967 W N 3.617 125.092 121.300 0.291 0.000 2.030 967 W HA -0.006 4.653 4.660 -0.002 0.000 0.371 967 W C 1.062 177.687 176.519 0.176 0.000 1.456 967 W CA -0.023 57.472 57.345 0.250 0.000 1.570 967 W CB 1.133 30.749 29.460 0.260 0.000 1.249 967 W HN 0.682 nan 8.180 nan 0.000 0.677 968 T N -1.486 112.648 114.554 -0.700 0.000 3.098 968 T HA -0.236 4.113 4.350 -0.001 0.000 0.266 968 T C 0.661 175.247 174.700 -0.191 0.000 1.145 968 T CA 1.499 63.286 62.100 -0.521 0.000 1.092 968 T CB -0.385 68.015 68.868 -0.779 0.000 0.908 968 T HN 0.450 nan 8.240 nan 0.000 0.526 969 D N 0.268 120.673 120.400 0.008 0.000 2.340 969 D HA 0.259 4.899 4.640 -0.001 0.000 0.217 969 D C 1.635 178.024 176.300 0.149 0.000 1.081 969 D CA 0.255 54.330 54.000 0.126 0.000 0.842 969 D CB -0.659 40.299 40.800 0.263 0.000 0.934 969 D HN 0.480 nan 8.370 nan 0.000 0.511 970 G N 0.019 108.905 108.800 0.142 0.000 2.212 970 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.266 970 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.266 970 G C 0.174 175.170 174.900 0.161 0.000 0.978 970 G CA 0.435 45.609 45.100 0.124 0.000 0.632 970 G HN 0.591 nan 8.290 nan 0.000 0.537 971 Q N -0.055 119.894 119.800 0.249 0.000 2.260 971 Q HA 0.584 4.923 4.340 -0.001 0.000 0.238 971 Q C -0.060 176.070 176.000 0.216 0.000 0.948 971 Q CA -0.561 55.346 55.803 0.173 0.000 0.895 971 Q CB 1.446 30.260 28.738 0.128 0.000 1.218 971 Q HN 0.209 nan 8.270 nan 0.000 0.470 972 V N 3.230 123.138 119.914 -0.011 0.000 2.472 972 V HA 0.370 4.489 4.120 -0.001 0.000 0.290 972 V C -1.093 174.885 176.094 -0.192 0.000 1.037 972 V CA -0.391 61.926 62.300 0.028 0.000 0.908 972 V CB 0.750 32.574 31.823 0.001 0.000 0.985 972 V HN 0.641 nan 8.190 nan 0.000 0.454 973 Y N 1.260 121.549 120.300 -0.019 0.000 2.576 973 Y HA 0.720 5.270 4.550 -0.001 0.000 0.346 973 Y C 0.683 176.451 175.900 -0.221 0.000 1.018 973 Y CA -0.775 57.259 58.100 -0.109 0.000 1.050 973 Y CB 1.966 40.330 38.460 -0.159 0.000 1.280 973 Y HN 0.717 nan 8.280 nan 0.000 0.474 974 G N 0.300 109.087 108.800 -0.023 0.000 2.420 974 G HA2 0.662 4.621 3.960 -0.001 0.000 0.284 974 G HA3 0.662 4.621 3.960 -0.001 0.000 0.284 974 G C -0.956 173.841 174.900 -0.172 0.000 1.177 974 G CA 0.095 45.151 45.100 -0.073 0.000 0.841 974 G HN 0.877 nan 8.290 nan 0.000 0.527 975 A N 1.452 124.181 122.820 -0.153 0.000 2.515 975 A HA 0.873 5.193 4.320 -0.001 0.000 0.299 975 A C -1.254 176.314 177.584 -0.027 0.000 1.179 975 A CA -0.864 51.082 52.037 -0.151 0.000 0.656 975 A CB 1.497 20.274 19.000 -0.371 0.000 1.306 975 A HN 0.561 nan 8.150 nan 0.000 0.459 976 K N -0.076 120.338 120.400 0.024 0.000 2.397 976 K HA 0.572 4.891 4.320 -0.001 0.000 0.253 976 K C -1.175 175.491 176.600 0.111 0.000 0.932 976 K CA -0.201 56.128 56.287 0.070 0.000 0.795 976 K CB 1.778 34.314 32.500 0.060 0.000 1.159 976 K HN 0.548 nan 8.250 nan 0.000 0.424 977 F N 3.439 123.383 119.950 -0.009 0.000 2.495 977 F HA 0.101 4.627 4.527 -0.001 0.000 0.365 977 F C 0.589 176.389 175.800 0.000 0.000 1.090 977 F CA 0.078 58.062 58.000 -0.025 0.000 1.235 977 F CB 0.547 39.495 39.000 -0.086 0.000 1.119 977 F HN 0.339 nan 8.300 nan 0.000 0.562 978 V N 4.649 124.107 119.914 -0.760 0.000 2.602 978 V HA 0.494 4.614 4.120 -0.001 0.000 0.235 978 V C 0.674 176.278 176.094 -0.817 0.000 1.087 978 V CA 0.814 62.810 62.300 -0.507 0.000 1.117 978 V CB -0.348 31.412 31.823 -0.105 0.000 0.820 978 V HN 0.946 nan 8.190 nan 0.000 0.490 979 A N -0.834 121.326 122.820 -1.101 0.000 2.599 979 A HA 0.748 5.067 4.320 -0.001 0.000 0.290 979 A C -0.959 176.302 177.584 -0.539 0.000 1.101 979 A CA 0.038 51.623 52.037 -0.754 0.000 0.674 979 A CB 1.628 20.416 19.000 -0.353 0.000 1.277 979 A HN 0.141 nan 8.150 nan 0.000 0.419 980 S N 0.115 115.650 115.700 -0.275 0.000 2.519 980 S HA 0.691 5.160 4.470 -0.001 0.000 0.309 980 S C -1.587 172.848 174.600 -0.274 0.000 1.100 980 S CA -0.485 57.711 58.200 -0.006 0.000 1.059 980 S CB 0.518 63.819 63.200 0.168 0.000 1.008 980 S HN 0.647 nan 8.310 nan 0.000 0.478 981 H N 3.902 123.126 119.070 0.257 0.000 3.013 981 H HA 0.372 4.927 4.556 -0.001 0.000 0.326 981 H C -2.860 172.600 175.328 0.221 0.000 0.973 981 H CA -1.558 54.611 56.048 0.201 0.000 1.369 981 H CB 1.658 31.520 29.762 0.167 0.000 1.598 981 H HN 0.387 nan 8.280 nan 0.000 0.518 982 P HA 0.141 nan 4.420 nan 0.000 0.276 982 P C -0.253 177.167 177.300 0.199 0.000 1.230 982 P CA -0.265 62.945 63.100 0.184 0.000 0.776 982 P CB 0.996 32.771 31.700 0.124 0.000 0.888 983 I N 2.457 123.146 120.570 0.199 0.000 2.439 983 I HA 0.269 4.438 4.170 -0.001 0.000 0.285 983 I C 0.274 176.455 176.117 0.107 0.000 1.021 983 I CA -0.967 60.448 61.300 0.192 0.000 1.091 983 I CB 1.323 39.512 38.000 0.315 0.000 1.242 983 I HN 0.382 nan 8.210 nan 0.000 0.439 984 Q N 6.543 126.369 119.800 0.043 0.000 2.289 984 Q HA 0.422 4.761 4.340 -0.001 0.000 0.273 984 Q C -1.073 174.847 176.000 -0.133 0.000 1.029 984 Q CA 0.528 56.290 55.803 -0.068 0.000 0.896 984 Q CB 0.977 29.659 28.738 -0.094 0.000 1.182 984 Q HN 0.615 nan 8.270 nan 0.000 0.385 985 M N 2.860 122.314 119.600 -0.245 0.000 2.775 985 M HA 0.456 4.935 4.480 -0.001 0.000 0.296 985 M C -1.457 174.502 176.300 -0.569 0.000 1.248 985 M CA -1.013 54.151 55.300 -0.227 0.000 0.800 985 M CB 1.802 34.431 32.600 0.049 0.000 1.765 985 M HN 0.555 nan 8.290 nan 0.000 0.472 986 Y N 0.366 120.696 120.300 0.050 0.000 2.338 986 Y HA 0.373 4.922 4.550 -0.001 0.000 0.333 986 Y C -0.379 175.536 175.900 0.025 0.000 0.968 986 Y CA -0.808 57.310 58.100 0.030 0.000 1.123 986 Y CB 1.244 39.719 38.460 0.024 0.000 1.165 986 Y HN 0.478 nan 8.280 nan 0.000 0.452 987 Q N 4.080 123.936 119.800 0.094 0.000 2.337 987 Q HA 0.529 4.868 4.340 -0.001 0.000 0.255 987 Q C -0.933 175.093 176.000 0.043 0.000 0.997 987 Q CA -0.642 55.196 55.803 0.058 0.000 0.925 987 Q CB 0.755 29.506 28.738 0.020 0.000 1.212 987 Q HN 0.692 nan 8.270 nan 0.000 0.436 988 V N 1.026 120.948 119.914 0.013 0.000 2.667 988 V HA 0.648 4.768 4.120 -0.001 0.000 0.308 988 V C -0.792 175.201 176.094 -0.169 0.000 1.048 988 V CA -0.896 61.343 62.300 -0.102 0.000 0.928 988 V CB 1.817 33.525 31.823 -0.192 0.000 1.004 988 V HN 0.842 nan 8.190 nan 0.000 0.444 989 E N 2.319 122.382 120.200 -0.229 0.000 2.199 989 E HA 0.565 4.915 4.350 -0.001 0.000 0.265 989 E C -1.537 174.909 176.600 -0.257 0.000 0.882 989 E CA -0.683 55.628 56.400 -0.149 0.000 0.759 989 E CB 1.570 31.243 29.700 -0.045 0.000 1.148 989 E HN 0.651 nan 8.360 nan 0.000 0.412 990 F N 1.916 121.883 119.950 0.029 0.000 2.375 990 F HA 0.172 4.699 4.527 -0.002 0.000 0.317 990 F C 1.796 177.614 175.800 0.031 0.000 1.124 990 F CA -0.495 57.536 58.000 0.051 0.000 1.050 990 F CB 0.559 39.612 39.000 0.089 0.000 1.314 990 F HN 0.591 nan 8.300 nan 0.000 0.511 991 E N 0.956 121.292 120.200 0.227 0.000 2.118 991 E HA -0.247 4.102 4.350 -0.001 0.000 0.195 991 E C 1.505 178.158 176.600 0.089 0.000 0.992 991 E CA 2.014 58.485 56.400 0.118 0.000 0.804 991 E CB -0.366 29.391 29.700 0.096 0.000 0.741 991 E HN 0.607 nan 8.360 nan 0.000 0.458 992 D N -1.673 118.785 120.400 0.097 0.000 2.371 992 D HA 0.022 4.661 4.640 -0.001 0.000 0.221 992 D C 1.401 177.743 176.300 0.071 0.000 0.986 992 D CA 1.007 55.044 54.000 0.062 0.000 0.899 992 D CB -0.109 40.718 40.800 0.044 0.000 0.902 992 D HN 0.348 nan 8.370 nan 0.000 0.530 993 G N -0.082 108.777 108.800 0.098 0.000 2.213 993 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.236 993 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.236 993 G C 0.438 175.386 174.900 0.081 0.000 0.991 993 G CA 0.312 45.455 45.100 0.072 0.000 0.629 993 G HN 0.845 nan 8.290 nan 0.000 0.517 994 S N 0.157 115.921 115.700 0.106 0.000 2.579 994 S HA 0.644 5.113 4.470 -0.001 0.000 0.275 994 S C -0.029 174.669 174.600 0.163 0.000 1.345 994 S CA 0.310 58.551 58.200 0.069 0.000 1.031 994 S CB 1.591 64.749 63.200 -0.070 0.000 0.892 994 S HN 0.665 nan 8.310 nan 0.000 0.529 995 Q N 0.493 120.352 119.800 0.099 0.000 2.484 995 Q HA 0.760 5.099 4.340 -0.001 0.000 0.285 995 Q C -1.197 174.867 176.000 0.107 0.000 1.097 995 Q CA -0.871 54.999 55.803 0.112 0.000 0.802 995 Q CB 2.152 30.918 28.738 0.047 0.000 1.444 995 Q HN 0.687 nan 8.270 nan 0.000 0.429 996 L N 0.225 121.524 121.223 0.125 0.000 2.540 996 L HA 0.588 4.927 4.340 -0.001 0.000 0.256 996 L C -1.260 175.672 176.870 0.103 0.000 1.001 996 L CA -1.063 53.847 54.840 0.117 0.000 0.843 996 L CB 2.570 44.739 42.059 0.183 0.000 1.436 996 L HN 0.318 nan 8.230 nan 0.000 0.410 997 V N 2.592 122.567 119.914 0.102 0.000 2.350 997 V HA 0.507 4.626 4.120 -0.001 0.000 0.285 997 V C -0.159 176.025 176.094 0.150 0.000 1.014 997 V CA -0.568 61.800 62.300 0.113 0.000 0.831 997 V CB 1.645 33.524 31.823 0.093 0.000 1.000 997 V HN 0.475 nan 8.190 nan 0.000 0.433 998 V N 2.496 122.522 119.914 0.186 0.000 3.113 998 V HA 0.699 4.818 4.120 -0.001 0.000 0.316 998 V C -0.229 176.025 176.094 0.267 0.000 1.125 998 V CA -1.178 61.242 62.300 0.200 0.000 1.026 998 V CB 1.994 33.926 31.823 0.181 0.000 1.080 998 V HN 0.667 nan 8.190 nan 0.000 0.444 999 K N 0.256 120.782 120.400 0.211 0.000 2.090 999 K HA 0.394 4.713 4.320 -0.001 0.000 0.250 999 K C 0.967 177.686 176.600 0.198 0.000 1.004 999 K CA -0.666 55.757 56.287 0.226 0.000 0.919 999 K CB 1.007 33.583 32.500 0.127 0.000 1.045 999 K HN 0.734 nan 8.250 nan 0.000 0.471 1000 R N 1.488 122.124 120.500 0.227 0.000 2.096 1000 R HA -0.201 4.138 4.340 -0.001 0.000 0.240 1000 R C 1.058 177.286 176.300 -0.120 0.000 1.139 1000 R CA 2.011 58.111 56.100 0.002 0.000 0.952 1000 R CB -0.481 29.874 30.300 0.091 0.000 0.854 1000 R HN 0.654 nan 8.270 nan 0.000 0.436 1001 D N 0.179 120.547 120.400 -0.053 0.000 2.309 1001 D HA -0.124 4.515 4.640 -0.001 0.000 0.212 1001 D C 0.289 176.524 176.300 -0.110 0.000 0.968 1001 D CA 1.088 55.028 54.000 -0.100 0.000 0.882 1001 D CB -0.057 40.724 40.800 -0.032 0.000 0.918 1001 D HN 0.383 nan 8.370 nan 0.000 0.503 1002 D N 0.153 120.547 120.400 -0.009 0.000 2.340 1002 D HA 0.043 4.682 4.640 -0.001 0.000 0.217 1002 D C 0.109 176.513 176.300 0.173 0.000 1.081 1002 D CA 0.095 54.175 54.000 0.134 0.000 0.842 1002 D CB 1.277 42.170 40.800 0.155 0.000 0.934 1002 D HN 0.002 nan 8.370 nan 0.000 0.511 1003 V N 1.166 121.037 119.914 -0.071 0.000 2.513 1003 V HA 0.332 4.451 4.120 -0.001 0.000 0.299 1003 V C -0.804 175.179 176.094 -0.185 0.000 1.035 1003 V CA -0.741 61.533 62.300 -0.044 0.000 0.889 1003 V CB 1.391 33.061 31.823 -0.254 0.000 0.988 1003 V HN -0.058 nan 8.190 nan 0.000 0.440 1004 Y N 1.135 121.433 120.300 -0.002 0.000 2.462 1004 Y HA 0.573 5.122 4.550 -0.001 0.000 0.346 1004 Y C 0.746 176.622 175.900 -0.040 0.000 0.976 1004 Y CA -0.926 57.154 58.100 -0.033 0.000 1.044 1004 Y CB 2.090 40.515 38.460 -0.058 0.000 1.230 1004 Y HN 0.740 nan 8.280 nan 0.000 0.455 1005 T N -0.656 113.953 114.554 0.092 0.000 2.904 1005 T HA 0.259 4.608 4.350 -0.001 0.000 0.290 1005 T C 1.133 175.863 174.700 0.050 0.000 1.018 1005 T CA -0.712 61.415 62.100 0.044 0.000 1.075 1005 T CB 0.756 69.631 68.868 0.011 0.000 0.986 1005 T HN 0.739 nan 8.240 nan 0.000 0.523 1006 L N 1.020 122.260 121.223 0.029 0.000 2.261 1006 L HA -0.097 4.243 4.340 -0.001 0.000 0.216 1006 L C 2.429 179.301 176.870 0.003 0.000 1.114 1006 L CA 1.655 56.504 54.840 0.015 0.000 0.777 1006 L CB -0.417 41.650 42.059 0.014 0.000 0.910 1006 L HN 0.865 nan 8.230 nan 0.000 0.440 1007 D N -0.177 120.227 120.400 0.007 0.000 2.349 1007 D HA -0.090 4.550 4.640 -0.001 0.000 0.215 1007 D C 0.586 176.885 176.300 -0.001 0.000 1.016 1007 D CA -0.011 53.989 54.000 -0.000 0.000 0.870 1007 D CB 0.086 40.887 40.800 0.001 0.000 0.917 1007 D HN 0.543 nan 8.370 nan 0.000 0.524 1008 E N 0.693 120.901 120.200 0.013 0.000 2.248 1008 E HA 0.245 4.594 4.350 -0.001 0.000 0.272 1008 E C -0.348 176.245 176.600 -0.011 0.000 1.008 1008 E CA -0.905 55.508 56.400 0.021 0.000 0.856 1008 E CB 1.735 31.476 29.700 0.067 0.000 1.120 1008 E HN 0.028 nan 8.360 nan 0.000 0.397 1009 E N 2.529 122.716 120.200 -0.021 0.000 2.404 1009 E HA 0.139 4.488 4.350 -0.001 0.000 0.261 1009 E C -0.864 175.654 176.600 -0.136 0.000 1.074 1009 E CA -0.343 56.012 56.400 -0.074 0.000 0.917 1009 E CB 0.651 30.322 29.700 -0.048 0.000 0.965 1009 E HN 0.439 nan 8.360 nan 0.000 0.433 1010 L N 4.633 125.690 121.223 -0.277 0.000 2.346 1010 L HA 0.537 4.876 4.340 -0.001 0.000 0.274 1010 L C -1.689 175.001 176.870 -0.300 0.000 1.007 1010 L CA -1.934 52.596 54.840 -0.516 0.000 0.818 1010 L CB 1.373 42.896 42.059 -0.894 0.000 1.284 1010 L HN 0.649 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 62.987 63.100 -0.188 0.000 0.800 1011 P CB 0.000 31.709 31.700 0.016 0.000 0.726