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 1qkr_1_B DATA FIRST_RESID 880 DATA SEQUENCE EKDEEFPEQK AGEAINQPXX XAARQLHDEA RKWSSKGNDI IAAAKRXALL DATA SEQUENCE XAEXSRLVRG GSGNKRALIQ CAKDIAKASD EVTRLAKEVA KQCTDKRIRT DATA SEQUENCE NLLQVCERIP TISTQLKILS TVKATXLGRT NISDEESEQA TEXLVHNAQN DATA SEQUENCE LXQSVKETVR EAEAASIXXX XXAGFTLRWV RKTPW 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 880 E HA 0.000 nan 4.350 nan 0.000 0.291 880 E C 0.000 176.576 176.600 -0.041 0.000 1.382 880 E CA 0.000 56.353 56.400 -0.079 0.000 0.976 880 E CB 0.000 29.635 29.700 -0.109 0.000 0.812 881 K N 2.940 123.324 120.400 -0.027 0.000 2.326 881 K HA 0.059 4.378 4.320 -0.001 0.000 0.275 881 K C -0.548 176.060 176.600 0.012 0.000 1.018 881 K CA -0.245 56.040 56.287 -0.004 0.000 0.962 881 K CB 0.690 33.188 32.500 -0.003 0.000 0.953 881 K HN 0.380 nan 8.250 nan 0.000 0.475 882 D N 3.891 124.314 120.400 0.039 0.000 2.352 882 D HA 0.033 4.672 4.640 -0.001 0.000 0.245 882 D C -0.461 175.887 176.300 0.080 0.000 1.224 882 D CA 0.166 54.214 54.000 0.081 0.000 0.879 882 D CB 0.704 41.586 40.800 0.136 0.000 1.057 882 D HN 0.510 nan 8.370 nan 0.000 0.491 883 E N 2.436 122.675 120.200 0.065 0.000 2.496 883 E HA 0.092 4.442 4.350 -0.001 0.000 0.200 883 E C -0.003 176.631 176.600 0.057 0.000 1.016 883 E CA 0.023 56.450 56.400 0.046 0.000 0.962 883 E CB 0.589 30.302 29.700 0.022 0.000 1.071 883 E HN 0.524 nan 8.360 nan 0.000 0.457 884 E N 0.591 120.855 120.200 0.107 0.000 2.685 884 E HA 0.209 4.558 4.350 -0.001 0.000 0.208 884 E C -0.975 175.693 176.600 0.113 0.000 0.996 884 E CA -0.198 56.280 56.400 0.130 0.000 1.054 884 E CB 0.526 30.347 29.700 0.202 0.000 1.075 884 E HN 0.024 nan 8.360 nan 0.000 0.460 885 F N 0.641 120.474 119.950 -0.195 0.000 2.708 885 F HA 0.271 4.798 4.527 -0.001 0.000 0.309 885 F C -2.590 173.108 175.800 -0.171 0.000 1.120 885 F CA -2.188 55.614 58.000 -0.329 0.000 0.978 885 F CB 1.271 39.805 39.000 -0.776 0.000 1.283 885 F HN -0.186 nan 8.300 nan 0.000 0.439 886 P HA 0.062 nan 4.420 nan 0.000 0.266 886 P C -1.056 176.217 177.300 -0.046 0.000 1.193 886 P CA 0.080 63.026 63.100 -0.256 0.000 0.770 886 P CB 0.489 31.963 31.700 -0.376 0.000 0.836 887 E N 1.499 121.687 120.200 -0.020 0.000 2.373 887 E HA -0.016 4.334 4.350 -0.001 0.000 0.267 887 E C -0.095 176.526 176.600 0.035 0.000 1.032 887 E CA -0.386 56.029 56.400 0.026 0.000 0.889 887 E CB 0.442 30.148 29.700 0.010 0.000 0.984 887 E HN 0.319 nan 8.360 nan 0.000 0.425 888 Q N 3.548 123.385 119.800 0.062 0.000 2.297 888 Q HA 0.048 4.388 4.340 -0.001 0.000 0.267 888 Q C -0.786 175.234 176.000 0.033 0.000 1.006 888 Q CA 0.179 56.017 55.803 0.059 0.000 0.896 888 Q CB 0.618 29.397 28.738 0.068 0.000 1.186 888 Q HN 0.350 nan 8.270 nan 0.000 0.392 889 K N 1.703 122.119 120.400 0.026 0.000 2.087 889 K HA 0.462 4.782 4.320 -0.001 0.000 0.255 889 K C -0.483 176.128 176.600 0.018 0.000 0.988 889 K CA -0.535 55.761 56.287 0.016 0.000 0.915 889 K CB 1.063 33.568 32.500 0.008 0.000 1.043 889 K HN 0.712 nan 8.250 nan 0.000 0.457 890 A N 0.700 123.528 122.820 0.014 0.000 2.546 890 A HA 0.337 4.657 4.320 -0.001 0.000 0.243 890 A C 1.032 178.624 177.584 0.015 0.000 1.063 890 A CA 0.817 52.862 52.037 0.014 0.000 0.757 890 A CB -0.896 18.110 19.000 0.010 0.000 0.991 890 A HN 0.908 nan 8.150 nan 0.000 0.503 891 G N 1.636 110.446 108.800 0.017 0.000 2.221 891 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.265 891 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.265 891 G C 0.625 175.538 174.900 0.021 0.000 1.041 891 G CA 0.836 45.946 45.100 0.018 0.000 0.807 891 G HN 1.016 nan 8.290 nan 0.000 0.502 892 E N -0.195 120.021 120.200 0.026 0.000 2.047 892 E HA 0.033 4.383 4.350 -0.001 0.000 0.191 892 E C 2.861 179.483 176.600 0.036 0.000 0.987 892 E CA 1.440 57.859 56.400 0.033 0.000 0.799 892 E CB -0.313 29.413 29.700 0.044 0.000 0.752 892 E HN 0.872 nan 8.360 nan 0.000 0.449 893 A N 0.805 123.647 122.820 0.036 0.000 1.940 893 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 893 A C 2.106 179.711 177.584 0.035 0.000 1.176 893 A CA 1.541 53.600 52.037 0.037 0.000 0.631 893 A CB -0.443 18.576 19.000 0.032 0.000 0.814 893 A HN 0.436 nan 8.150 nan 0.000 0.446 894 I N -0.642 119.945 120.570 0.029 0.000 2.731 894 I HA -0.008 4.162 4.170 -0.001 0.000 0.260 894 I C 1.534 177.667 176.117 0.026 0.000 1.138 894 I CA 1.154 62.470 61.300 0.027 0.000 1.461 894 I CB -0.343 37.670 38.000 0.022 0.000 1.128 894 I HN 0.196 nan 8.210 nan 0.000 0.438 895 N N 0.518 119.232 118.700 0.023 0.000 2.290 895 N HA 0.010 4.750 4.740 -0.001 0.000 0.179 895 N C 0.203 175.724 175.510 0.020 0.000 1.016 895 N CA 0.757 53.818 53.050 0.018 0.000 0.871 895 N CB -0.008 38.488 38.487 0.014 0.000 0.987 895 N HN 0.517 nan 8.380 nan 0.000 0.431 896 Q N 1.035 120.851 119.800 0.026 0.000 3.075 896 Q HA 0.286 4.626 4.340 -0.001 0.000 0.318 896 Q C -2.358 173.666 176.000 0.041 0.000 0.907 896 Q CA -1.410 54.410 55.803 0.028 0.000 0.882 896 Q CB 1.910 30.663 28.738 0.025 0.000 1.386 896 Q HN 0.214 nan 8.270 nan 0.000 0.408 902 A N 0.696 123.595 122.820 0.131 0.000 1.902 902 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 902 A C 2.064 179.691 177.584 0.071 0.000 1.181 902 A CA 2.100 54.249 52.037 0.188 0.000 0.623 902 A CB -0.577 18.631 19.000 0.346 0.000 0.818 902 A HN 0.540 nan 8.150 nan 0.000 0.443 903 R N -0.922 119.617 120.500 0.065 0.000 2.091 903 R HA -0.220 4.119 4.340 -0.001 0.000 0.238 903 R C 2.304 178.522 176.300 -0.137 0.000 1.136 903 R CA 1.910 57.898 56.100 -0.188 0.000 0.959 903 R CB -0.257 30.070 30.300 0.045 0.000 0.856 903 R HN 0.515 nan 8.270 nan 0.000 0.437 904 Q N 0.326 120.105 119.800 -0.035 0.000 2.061 904 Q HA -0.172 4.167 4.340 -0.001 0.000 0.204 904 Q C 1.904 177.884 176.000 -0.034 0.000 0.984 904 Q CA 1.530 57.319 55.803 -0.023 0.000 0.846 904 Q CB -0.310 28.432 28.738 0.007 0.000 0.902 904 Q HN 0.266 nan 8.270 nan 0.000 0.421 905 L N -0.564 120.646 121.223 -0.020 0.000 2.027 905 L HA -0.161 4.178 4.340 -0.001 0.000 0.206 905 L C 2.178 179.016 176.870 -0.052 0.000 1.074 905 L CA 2.263 57.099 54.840 -0.006 0.000 0.745 905 L CB -0.933 41.146 42.059 0.033 0.000 0.898 905 L HN 0.386 nan 8.230 nan 0.000 0.433 906 H N -0.455 118.477 119.070 -0.230 0.000 2.319 906 H HA -0.199 4.356 4.556 -0.001 0.000 0.297 906 H C 1.754 176.949 175.328 -0.221 0.000 1.097 906 H CA 2.353 58.203 56.048 -0.330 0.000 1.285 906 H CB -0.243 28.959 29.762 -0.934 0.000 1.368 906 H HN 0.413 nan 8.280 nan 0.000 0.495 907 D N -0.512 119.728 120.400 -0.267 0.000 2.218 907 D HA -0.117 4.522 4.640 -0.001 0.000 0.204 907 D C 2.119 178.322 176.300 -0.162 0.000 0.976 907 D CA 1.277 55.153 54.000 -0.208 0.000 0.853 907 D CB -0.127 40.619 40.800 -0.089 0.000 0.939 907 D HN 0.523 nan 8.370 nan 0.000 0.481 908 E N 0.440 120.583 120.200 -0.096 0.000 2.060 908 E HA 0.082 4.432 4.350 -0.001 0.000 0.189 908 E C 1.913 178.549 176.600 0.061 0.000 0.974 908 E CA 1.090 57.492 56.400 0.003 0.000 0.808 908 E CB -0.300 29.433 29.700 0.055 0.000 0.768 908 E HN 0.083 nan 8.360 nan 0.000 0.453 909 A N 1.578 124.409 122.820 0.018 0.000 1.933 909 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 909 A C 2.138 179.728 177.584 0.011 0.000 1.175 909 A CA 1.860 53.949 52.037 0.088 0.000 0.628 909 A CB -0.764 18.254 19.000 0.031 0.000 0.814 909 A HN 0.377 nan 8.150 nan 0.000 0.444 910 R N -0.076 120.284 120.500 -0.234 0.000 2.285 910 R HA -0.024 4.316 4.340 -0.001 0.000 0.213 910 R C 1.441 177.636 176.300 -0.175 0.000 1.068 910 R CA 1.424 57.370 56.100 -0.258 0.000 1.004 910 R CB -0.348 29.654 30.300 -0.497 0.000 0.873 910 R HN 0.426 nan 8.270 nan 0.000 0.467 911 K N 0.065 120.337 120.400 -0.214 0.000 2.217 911 K HA -0.046 4.273 4.320 -0.001 0.000 0.202 911 K C -0.222 176.047 176.600 -0.550 0.000 1.051 911 K CA 0.918 56.940 56.287 -0.441 0.000 0.952 911 K CB 0.041 32.153 32.500 -0.647 0.000 0.736 911 K HN 0.153 nan 8.250 nan 0.000 0.453 912 W N 0.266 121.595 121.300 0.047 0.000 2.647 912 W HA 0.305 4.964 4.660 -0.001 0.000 0.353 912 W C 0.262 176.787 176.519 0.010 0.000 1.080 912 W CA -0.980 56.409 57.345 0.074 0.000 1.208 912 W CB 1.050 30.613 29.460 0.171 0.000 1.396 912 W HN -0.282 nan 8.180 nan 0.000 0.573 913 S N 0.369 116.226 115.700 0.261 0.000 2.580 913 S HA 0.160 4.630 4.470 -0.001 0.000 0.274 913 S C 0.809 175.440 174.600 0.052 0.000 1.329 913 S CA -0.297 57.971 58.200 0.114 0.000 1.036 913 S CB 1.021 64.275 63.200 0.089 0.000 0.919 913 S HN 0.452 nan 8.310 nan 0.000 0.515 914 S N 2.532 118.241 115.700 0.015 0.000 2.496 914 S HA 0.117 4.586 4.470 -0.001 0.000 0.224 914 S C 0.329 174.893 174.600 -0.060 0.000 0.996 914 S CA 0.236 58.419 58.200 -0.029 0.000 0.927 914 S CB -0.077 63.120 63.200 -0.006 0.000 0.774 914 S HN 0.654 nan 8.310 nan 0.000 0.524 915 K N 1.428 121.803 120.400 -0.042 0.000 2.436 915 K HA 0.227 4.546 4.320 -0.001 0.000 0.282 915 K C 1.060 177.604 176.600 -0.092 0.000 1.044 915 K CA 0.610 56.866 56.287 -0.052 0.000 1.028 915 K CB 0.104 32.587 32.500 -0.028 0.000 0.919 915 K HN 0.293 nan 8.250 nan 0.000 0.474 916 G N 2.703 111.444 108.800 -0.099 0.000 2.168 916 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.257 916 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.257 916 G C -0.117 174.664 174.900 -0.199 0.000 0.997 916 G CA 0.140 45.162 45.100 -0.129 0.000 0.708 916 G HN 0.675 nan 8.290 nan 0.000 0.520 917 N N 0.149 118.724 118.700 -0.209 0.000 2.685 917 N HA 0.256 4.995 4.740 -0.001 0.000 0.252 917 N C 0.332 175.722 175.510 -0.200 0.000 1.261 917 N CA -0.334 52.532 53.050 -0.307 0.000 0.768 917 N CB 0.892 39.064 38.487 -0.526 0.000 1.304 917 N HN -0.036 nan 8.380 nan 0.000 0.536 918 D N 1.838 122.155 120.400 -0.138 0.000 2.264 918 D HA 0.020 4.659 4.640 -0.001 0.000 0.208 918 D C 1.866 178.128 176.300 -0.064 0.000 0.966 918 D CA 0.533 54.485 54.000 -0.079 0.000 0.864 918 D CB 0.666 41.434 40.800 -0.053 0.000 0.933 918 D HN 0.615 nan 8.370 nan 0.000 0.499 919 I N 0.439 120.954 120.570 -0.092 0.000 2.252 919 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 919 I C 2.089 178.193 176.117 -0.021 0.000 1.102 919 I CA 0.536 61.814 61.300 -0.036 0.000 1.385 919 I CB 0.009 38.006 38.000 -0.005 0.000 1.064 919 I HN -0.006 nan 8.210 nan 0.000 0.414 920 I N 1.092 121.615 120.570 -0.079 0.000 2.252 920 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 920 I C 2.870 178.994 176.117 0.011 0.000 1.102 920 I CA 1.554 62.847 61.300 -0.012 0.000 1.385 920 I CB -1.429 36.544 38.000 -0.045 0.000 1.064 920 I HN 0.156 nan 8.210 nan 0.000 0.414 921 A N 0.940 123.751 122.820 -0.015 0.000 1.877 921 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 921 A C 2.578 180.178 177.584 0.026 0.000 1.186 921 A CA 2.074 54.115 52.037 0.007 0.000 0.620 921 A CB -0.809 18.185 19.000 -0.010 0.000 0.822 921 A HN 0.408 nan 8.150 nan 0.000 0.443 922 A N -0.237 122.593 122.820 0.018 0.000 1.902 922 A HA 0.167 4.486 4.320 -0.001 0.000 0.217 922 A C 2.496 180.109 177.584 0.050 0.000 1.181 922 A CA 2.087 54.142 52.037 0.031 0.000 0.623 922 A CB -0.982 18.032 19.000 0.022 0.000 0.818 922 A HN 1.064 nan 8.150 nan 0.000 0.443 923 A N -0.179 122.673 122.820 0.054 0.000 1.902 923 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 923 A C 2.107 179.744 177.584 0.090 0.000 1.181 923 A CA 1.807 53.886 52.037 0.070 0.000 0.623 923 A CB -0.412 18.633 19.000 0.075 0.000 0.818 923 A HN 0.545 nan 8.150 nan 0.000 0.443 924 K N -0.261 120.195 120.400 0.093 0.000 2.057 924 K HA -0.071 4.248 4.320 -0.001 0.000 0.207 924 K C 1.060 177.753 176.600 0.156 0.000 1.049 924 K CA 0.707 57.078 56.287 0.140 0.000 0.931 924 K CB -0.122 32.453 32.500 0.125 0.000 0.714 924 K HN 0.418 nan 8.250 nan 0.000 0.440 928 L N 1.104 122.495 121.223 0.280 0.000 2.141 928 L HA 0.069 4.408 4.340 -0.001 0.000 0.209 928 L C 1.134 178.041 176.870 0.062 0.000 1.094 928 L CA 0.698 55.620 54.840 0.137 0.000 0.763 928 L CB -0.367 41.747 42.059 0.092 0.000 0.908 928 L HN 0.392 nan 8.230 nan 0.000 0.437 935 R N 1.302 121.791 120.500 -0.018 0.000 2.092 935 R HA 0.181 4.520 4.340 -0.001 0.000 0.231 935 R C 2.004 178.294 176.300 -0.016 0.000 1.119 935 R CA 1.636 57.722 56.100 -0.023 0.000 0.970 935 R CB -0.388 29.890 30.300 -0.035 0.000 0.864 935 R HN 0.516 nan 8.270 nan 0.000 0.440 936 L N 0.202 121.417 121.223 -0.013 0.000 2.046 936 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 936 L C 2.374 179.239 176.870 -0.008 0.000 1.077 936 L CA 0.965 55.799 54.840 -0.010 0.000 0.747 936 L CB -0.373 41.682 42.059 -0.007 0.000 0.896 936 L HN 0.085 nan 8.230 nan 0.000 0.432 937 V N -0.217 119.693 119.914 -0.006 0.000 2.490 937 V HA -0.199 3.920 4.120 -0.001 0.000 0.250 937 V C 2.418 178.508 176.094 -0.007 0.000 1.061 937 V CA 1.429 63.726 62.300 -0.005 0.000 1.064 937 V CB -0.633 31.188 31.823 -0.004 0.000 0.670 937 V HN 0.446 nan 8.190 nan 0.000 0.461 938 R N 0.464 120.960 120.500 -0.007 0.000 2.297 938 R HA 0.133 4.473 4.340 -0.001 0.000 0.197 938 R C 2.134 178.429 176.300 -0.009 0.000 0.943 938 R CA 0.841 56.937 56.100 -0.008 0.000 1.038 938 R CB -0.765 29.531 30.300 -0.008 0.000 0.957 938 R HN 0.523 nan 8.270 nan 0.000 0.484 939 G N 0.662 109.456 108.800 -0.009 0.000 2.650 939 G HA2 0.121 4.080 3.960 -0.001 0.000 0.214 939 G HA3 0.121 4.080 3.960 -0.001 0.000 0.214 939 G C 0.934 175.829 174.900 -0.008 0.000 1.136 939 G CA 0.511 45.605 45.100 -0.010 0.000 0.789 939 G HN 0.496 nan 8.290 nan 0.000 0.536 940 G N 0.315 109.111 108.800 -0.007 0.000 2.596 940 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.295 940 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.295 940 G C 0.702 175.598 174.900 -0.006 0.000 1.240 940 G CA 0.959 46.055 45.100 -0.007 0.000 0.985 940 G HN 1.615 nan 8.290 nan 0.000 0.555 941 S N 0.739 116.435 115.700 -0.006 0.000 2.558 941 S HA 0.457 4.926 4.470 -0.001 0.000 0.293 941 S C 1.630 176.227 174.600 -0.005 0.000 1.292 941 S CA 1.187 59.384 58.200 -0.005 0.000 1.063 941 S CB 0.944 64.141 63.200 -0.005 0.000 0.831 941 S HN 2.852 nan 8.310 nan 0.000 0.499 942 G N 2.769 111.566 108.800 -0.005 0.000 2.194 942 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.236 942 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.236 942 G C 0.381 175.278 174.900 -0.005 0.000 0.987 942 G CA 0.080 45.177 45.100 -0.005 0.000 0.635 942 G HN 0.673 nan 8.290 nan 0.000 0.520 943 N N 0.299 118.996 118.700 -0.005 0.000 2.214 943 N HA 0.167 4.906 4.740 -0.001 0.000 0.214 943 N C 1.601 177.109 175.510 -0.004 0.000 1.132 943 N CA 0.630 53.677 53.050 -0.005 0.000 0.856 943 N CB 0.399 38.882 38.487 -0.006 0.000 1.020 943 N HN 0.648 nan 8.380 nan 0.000 0.509 944 K N 1.531 121.929 120.400 -0.003 0.000 1.991 944 K HA -0.082 4.237 4.320 -0.001 0.000 0.212 944 K C 1.615 178.214 176.600 -0.002 0.000 1.049 944 K CA 1.332 57.618 56.287 -0.003 0.000 0.932 944 K CB 0.162 32.660 32.500 -0.002 0.000 0.717 944 K HN 0.068 nan 8.250 nan 0.000 0.441 945 R N -0.152 120.347 120.500 -0.002 0.000 2.092 945 R HA -0.069 4.270 4.340 -0.001 0.000 0.231 945 R C 2.426 178.726 176.300 -0.001 0.000 1.119 945 R CA 1.074 57.173 56.100 -0.001 0.000 0.970 945 R CB -0.318 29.981 30.300 -0.001 0.000 0.864 945 R HN 0.299 nan 8.270 nan 0.000 0.440 946 A N 1.303 124.122 122.820 -0.002 0.000 1.902 946 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 946 A C 2.067 179.651 177.584 -0.000 0.000 1.181 946 A CA 1.033 53.069 52.037 -0.002 0.000 0.623 946 A CB -0.397 18.600 19.000 -0.004 0.000 0.818 946 A HN 0.213 nan 8.150 nan 0.000 0.443 947 L N 0.007 121.230 121.223 -0.001 0.000 2.056 947 L HA -0.066 4.273 4.340 -0.001 0.000 0.207 947 L C 2.215 179.087 176.870 0.003 0.000 1.078 947 L CA 1.658 56.498 54.840 0.001 0.000 0.749 947 L CB -0.465 41.594 42.059 -0.000 0.000 0.901 947 L HN 0.437 nan 8.230 nan 0.000 0.433 948 I N -0.900 119.671 120.570 0.003 0.000 2.226 948 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 948 I C 2.484 178.604 176.117 0.005 0.000 1.100 948 I CA 1.245 62.547 61.300 0.004 0.000 1.374 948 I CB -0.279 37.723 38.000 0.003 0.000 1.057 948 I HN 0.378 nan 8.210 nan 0.000 0.413 949 Q N 0.441 120.243 119.800 0.004 0.000 2.079 949 Q HA -0.221 4.118 4.340 -0.001 0.000 0.200 949 Q C 2.354 178.359 176.000 0.008 0.000 0.974 949 Q CA 1.928 57.734 55.803 0.005 0.000 0.840 949 Q CB -0.732 28.008 28.738 0.004 0.000 0.898 949 Q HN 0.565 nan 8.270 nan 0.000 0.430 950 C N -0.249 119.055 119.300 0.007 0.000 2.429 950 C HA -0.027 4.433 4.460 -0.001 0.000 0.277 950 C C 2.669 177.668 174.990 0.015 0.000 1.262 950 C CA 1.199 60.223 59.018 0.011 0.000 1.733 950 C CB -1.400 26.346 27.740 0.009 0.000 2.010 950 C HN 0.647 nan 8.230 nan 0.000 0.483 951 A N 0.153 122.982 122.820 0.014 0.000 1.902 951 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 951 A C 2.210 179.803 177.584 0.016 0.000 1.181 951 A CA 1.854 53.901 52.037 0.016 0.000 0.623 951 A CB -0.573 18.435 19.000 0.013 0.000 0.818 951 A HN 0.763 nan 8.150 nan 0.000 0.443 952 K N -0.409 119.998 120.400 0.013 0.000 2.097 952 K HA -0.132 4.188 4.320 -0.001 0.000 0.206 952 K C 1.417 178.026 176.600 0.015 0.000 1.049 952 K CA 1.410 57.705 56.287 0.013 0.000 0.933 952 K CB -0.214 32.292 32.500 0.010 0.000 0.717 952 K HN 0.386 nan 8.250 nan 0.000 0.442 953 D N 0.956 121.365 120.400 0.015 0.000 2.144 953 D HA -0.100 4.540 4.640 -0.001 0.000 0.200 953 D C 1.846 178.160 176.300 0.023 0.000 0.978 953 D CA 0.921 54.932 54.000 0.018 0.000 0.833 953 D CB -0.106 40.704 40.800 0.017 0.000 0.961 953 D HN 0.168 nan 8.370 nan 0.000 0.470 954 I N 1.016 121.602 120.570 0.026 0.000 2.252 954 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 954 I C 2.387 178.521 176.117 0.029 0.000 1.102 954 I CA 0.882 62.201 61.300 0.032 0.000 1.385 954 I CB -0.128 37.893 38.000 0.035 0.000 1.064 954 I HN -0.072 nan 8.210 nan 0.000 0.414 955 A N 0.302 123.137 122.820 0.024 0.000 1.933 955 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 955 A C 2.315 179.911 177.584 0.020 0.000 1.175 955 A CA 1.348 53.398 52.037 0.022 0.000 0.628 955 A CB -0.301 18.710 19.000 0.018 0.000 0.814 955 A HN 0.173 nan 8.150 nan 0.000 0.444 956 K N -0.177 120.234 120.400 0.019 0.000 2.057 956 K HA -0.026 4.293 4.320 -0.001 0.000 0.206 956 K C 2.247 178.858 176.600 0.019 0.000 1.050 956 K CA 1.294 57.592 56.287 0.017 0.000 0.935 956 K CB -0.578 31.931 32.500 0.015 0.000 0.715 956 K HN 0.442 nan 8.250 nan 0.000 0.439 957 A N 1.259 124.093 122.820 0.024 0.000 1.930 957 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 957 A C 2.248 179.849 177.584 0.028 0.000 1.175 957 A CA 2.159 54.212 52.037 0.027 0.000 0.627 957 A CB -0.541 18.480 19.000 0.035 0.000 0.815 957 A HN 0.434 nan 8.150 nan 0.000 0.443 958 S N 0.044 115.762 115.700 0.029 0.000 2.423 958 S HA -0.156 4.313 4.470 -0.001 0.000 0.231 958 S C 1.318 175.932 174.600 0.024 0.000 1.014 958 S CA 1.313 59.531 58.200 0.029 0.000 0.965 958 S CB -0.417 62.801 63.200 0.029 0.000 0.785 958 S HN 0.507 nan 8.310 nan 0.000 0.495 959 D N 1.901 122.314 120.400 0.020 0.000 2.144 959 D HA -0.050 4.590 4.640 -0.001 0.000 0.200 959 D C 2.048 178.358 176.300 0.016 0.000 0.978 959 D CA 1.263 55.273 54.000 0.017 0.000 0.833 959 D CB -0.302 40.507 40.800 0.014 0.000 0.961 959 D HN 0.676 nan 8.370 nan 0.000 0.470 960 E N 0.441 120.650 120.200 0.016 0.000 2.051 960 E HA -0.107 4.243 4.350 -0.001 0.000 0.192 960 E C 2.338 178.947 176.600 0.016 0.000 0.991 960 E CA 0.609 57.017 56.400 0.013 0.000 0.799 960 E CB 0.046 29.753 29.700 0.012 0.000 0.748 960 E HN 0.064 nan 8.360 nan 0.000 0.449 961 V N 1.396 121.323 119.914 0.021 0.000 2.343 961 V HA -0.265 3.855 4.120 -0.001 0.000 0.247 961 V C 2.336 178.446 176.094 0.027 0.000 1.051 961 V CA 2.200 64.516 62.300 0.027 0.000 1.036 961 V CB -0.747 31.097 31.823 0.035 0.000 0.654 961 V HN 0.344 nan 8.190 nan 0.000 0.451 962 T N -0.495 114.073 114.554 0.023 0.000 2.708 962 T HA -0.246 4.103 4.350 -0.001 0.000 0.266 962 T C 2.049 176.760 174.700 0.018 0.000 1.037 962 T CA 1.867 63.980 62.100 0.021 0.000 1.146 962 T CB -0.280 68.599 68.868 0.018 0.000 0.865 962 T HN 0.386 nan 8.240 nan 0.000 0.435 963 R N 0.245 120.754 120.500 0.016 0.000 2.083 963 R HA -0.104 4.235 4.340 -0.001 0.000 0.237 963 R C 2.162 178.471 176.300 0.015 0.000 1.137 963 R CA 1.350 57.458 56.100 0.013 0.000 0.951 963 R CB -0.394 29.913 30.300 0.011 0.000 0.851 963 R HN 0.231 nan 8.270 nan 0.000 0.434 964 L N 0.482 121.714 121.223 0.016 0.000 2.056 964 L HA -0.051 4.288 4.340 -0.001 0.000 0.207 964 L C 2.535 179.423 176.870 0.029 0.000 1.078 964 L CA 1.981 56.831 54.840 0.018 0.000 0.749 964 L CB -0.993 41.073 42.059 0.011 0.000 0.901 964 L HN 0.270 nan 8.230 nan 0.000 0.433 965 A N -0.631 122.209 122.820 0.033 0.000 1.933 965 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 965 A C 2.332 179.932 177.584 0.027 0.000 1.175 965 A CA 1.682 53.742 52.037 0.038 0.000 0.628 965 A CB -0.411 18.610 19.000 0.034 0.000 0.814 965 A HN 0.414 nan 8.150 nan 0.000 0.444 966 K N -0.454 119.959 120.400 0.021 0.000 2.097 966 K HA -0.089 4.230 4.320 -0.001 0.000 0.205 966 K C 1.834 178.444 176.600 0.016 0.000 1.050 966 K CA 1.177 57.473 56.287 0.015 0.000 0.938 966 K CB -0.094 32.414 32.500 0.012 0.000 0.718 966 K HN 0.375 nan 8.250 nan 0.000 0.442 967 E N 0.708 120.919 120.200 0.019 0.000 2.150 967 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 967 E C 2.134 178.750 176.600 0.027 0.000 0.985 967 E CA 0.890 57.302 56.400 0.021 0.000 0.814 967 E CB -0.083 29.629 29.700 0.020 0.000 0.752 967 E HN 0.075 nan 8.360 nan 0.000 0.466 968 V N 1.406 121.341 119.914 0.035 0.000 2.379 968 V HA -0.193 3.927 4.120 -0.001 0.000 0.245 968 V C 2.443 178.551 176.094 0.024 0.000 1.044 968 V CA 1.595 63.922 62.300 0.044 0.000 1.036 968 V CB -0.770 31.095 31.823 0.069 0.000 0.664 968 V HN 0.221 nan 8.190 nan 0.000 0.453 969 A N -0.309 122.521 122.820 0.016 0.000 1.940 969 A HA -0.210 4.109 4.320 -0.001 0.000 0.219 969 A C 2.263 179.849 177.584 0.002 0.000 1.176 969 A CA 1.592 53.631 52.037 0.004 0.000 0.631 969 A CB -0.424 18.578 19.000 0.003 0.000 0.814 969 A HN 0.397 nan 8.150 nan 0.000 0.446 970 K N -0.384 120.021 120.400 0.007 0.000 2.152 970 K HA -0.139 4.180 4.320 -0.001 0.000 0.206 970 K C 1.677 178.279 176.600 0.004 0.000 1.048 970 K CA 1.224 57.515 56.287 0.006 0.000 0.933 970 K CB -0.197 32.308 32.500 0.009 0.000 0.721 970 K HN 0.526 nan 8.250 nan 0.000 0.447 971 Q N -0.569 119.235 119.800 0.006 0.000 2.392 971 Q HA 0.004 4.343 4.340 -0.001 0.000 0.203 971 Q C 0.601 176.594 176.000 -0.013 0.000 0.917 971 Q CA 0.005 55.809 55.803 0.002 0.000 0.939 971 Q CB -0.288 28.458 28.738 0.013 0.000 1.063 971 Q HN 0.165 nan 8.270 nan 0.000 0.516 972 C N 2.929 122.220 119.300 -0.014 0.000 2.442 972 C HA 0.188 4.647 4.460 -0.001 0.000 0.362 972 C C 2.123 177.098 174.990 -0.026 0.000 1.242 972 C CA 0.271 59.274 59.018 -0.025 0.000 1.741 972 C CB -0.392 27.332 27.740 -0.026 0.000 2.378 972 C HN 0.586 nan 8.230 nan 0.000 0.549 973 T N 0.734 115.269 114.554 -0.032 0.000 3.085 973 T HA -0.046 4.303 4.350 -0.001 0.000 0.263 973 T C 0.299 174.983 174.700 -0.027 0.000 1.127 973 T CA 0.676 62.759 62.100 -0.028 0.000 1.103 973 T CB -0.326 68.523 68.868 -0.031 0.000 0.921 973 T HN 0.800 nan 8.240 nan 0.000 0.510 974 D N 0.970 121.351 120.400 -0.031 0.000 2.365 974 D HA 0.278 4.918 4.640 -0.001 0.000 0.237 974 D C 1.112 177.397 176.300 -0.025 0.000 1.190 974 D CA -0.380 53.602 54.000 -0.029 0.000 0.867 974 D CB 0.915 41.694 40.800 -0.036 0.000 1.050 974 D HN 0.124 nan 8.370 nan 0.000 0.491 975 K N 2.400 122.788 120.400 -0.020 0.000 2.059 975 K HA -0.273 4.046 4.320 -0.001 0.000 0.212 975 K C 1.806 178.395 176.600 -0.018 0.000 1.050 975 K CA 1.113 57.390 56.287 -0.017 0.000 0.927 975 K CB 0.024 32.515 32.500 -0.014 0.000 0.714 975 K HN 0.228 nan 8.250 nan 0.000 0.447 976 R N 1.144 121.632 120.500 -0.020 0.000 2.088 976 R HA -0.134 4.205 4.340 -0.001 0.000 0.232 976 R C 2.074 178.360 176.300 -0.024 0.000 1.136 976 R CA 1.519 57.607 56.100 -0.021 0.000 0.926 976 R CB -0.656 29.631 30.300 -0.022 0.000 0.837 976 R HN 0.062 nan 8.270 nan 0.000 0.429 977 I N 0.755 121.307 120.570 -0.030 0.000 2.163 977 I HA -0.222 3.947 4.170 -0.001 0.000 0.243 977 I C 2.550 178.648 176.117 -0.032 0.000 1.085 977 I CA 1.483 62.761 61.300 -0.037 0.000 1.347 977 I CB -0.596 37.376 38.000 -0.048 0.000 1.044 977 I HN 0.222 nan 8.210 nan 0.000 0.408 978 R N -0.046 120.438 120.500 -0.027 0.000 2.091 978 R HA -0.188 4.152 4.340 -0.001 0.000 0.238 978 R C 2.193 178.484 176.300 -0.016 0.000 1.136 978 R CA 2.164 58.252 56.100 -0.020 0.000 0.959 978 R CB -0.434 29.855 30.300 -0.017 0.000 0.856 978 R HN 0.315 nan 8.270 nan 0.000 0.437 979 T N 0.653 115.198 114.554 -0.015 0.000 2.708 979 T HA -0.099 4.251 4.350 -0.001 0.000 0.266 979 T C 1.439 176.132 174.700 -0.012 0.000 1.037 979 T CA 1.843 63.936 62.100 -0.012 0.000 1.146 979 T CB -0.335 68.526 68.868 -0.011 0.000 0.865 979 T HN 0.515 nan 8.240 nan 0.000 0.435 980 N N 0.660 119.351 118.700 -0.016 0.000 2.188 980 N HA -0.045 4.695 4.740 -0.001 0.000 0.184 980 N C 1.746 177.247 175.510 -0.015 0.000 1.018 980 N CA 0.544 53.585 53.050 -0.016 0.000 0.858 980 N CB -0.178 38.297 38.487 -0.021 0.000 0.989 980 N HN 0.127 nan 8.380 nan 0.000 0.426 981 L N 1.568 122.780 121.223 -0.018 0.000 1.994 981 L HA -0.070 4.269 4.340 -0.001 0.000 0.208 981 L C 1.819 178.686 176.870 -0.005 0.000 1.071 981 L CA 1.439 56.270 54.840 -0.014 0.000 0.745 981 L CB -0.739 41.310 42.059 -0.017 0.000 0.892 981 L HN 0.166 nan 8.230 nan 0.000 0.431 982 L N -0.600 120.620 121.223 -0.004 0.000 2.081 982 L HA -0.272 4.067 4.340 -0.001 0.000 0.212 982 L C 2.713 179.583 176.870 0.001 0.000 1.080 982 L CA 1.859 56.699 54.840 0.000 0.000 0.754 982 L CB -0.660 41.399 42.059 -0.001 0.000 0.893 982 L HN 0.544 nan 8.230 nan 0.000 0.433 983 Q N -0.197 119.602 119.800 -0.002 0.000 2.046 983 Q HA -0.212 4.128 4.340 -0.001 0.000 0.200 983 Q C 2.350 178.351 176.000 0.001 0.000 0.975 983 Q CA 2.025 57.828 55.803 -0.001 0.000 0.836 983 Q CB -0.130 28.606 28.738 -0.003 0.000 0.896 983 Q HN 0.343 nan 8.270 nan 0.000 0.428 984 V N 1.097 121.011 119.914 -0.000 0.000 2.358 984 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 984 V C 2.449 178.548 176.094 0.008 0.000 1.047 984 V CA 2.013 64.315 62.300 0.003 0.000 1.035 984 V CB -0.490 31.333 31.823 -0.000 0.000 0.658 984 V HN 0.841 nan 8.190 nan 0.000 0.452 985 C N -0.789 118.517 119.300 0.009 0.000 2.468 985 C HA 0.075 4.535 4.460 -0.001 0.000 0.277 985 C C 2.409 177.407 174.990 0.013 0.000 1.400 985 C CA 0.746 59.772 59.018 0.014 0.000 1.770 985 C CB -0.982 26.767 27.740 0.016 0.000 1.905 985 C HN 0.639 nan 8.230 nan 0.000 0.519 986 E N 2.020 122.225 120.200 0.009 0.000 2.204 986 E HA -0.165 4.184 4.350 -0.001 0.000 0.195 986 E C 2.492 179.098 176.600 0.010 0.000 0.990 986 E CA 1.380 57.785 56.400 0.009 0.000 0.821 986 E CB -0.283 29.421 29.700 0.006 0.000 0.750 986 E HN 0.883 nan 8.360 nan 0.000 0.477 987 R N -0.370 120.136 120.500 0.010 0.000 2.300 987 R HA 0.172 4.512 4.340 -0.001 0.000 0.199 987 R C 1.799 178.108 176.300 0.015 0.000 0.920 987 R CA 0.363 56.470 56.100 0.012 0.000 1.046 987 R CB -0.249 30.058 30.300 0.011 0.000 0.984 987 R HN 0.163 nan 8.270 nan 0.000 0.493 988 I N 1.872 122.452 120.570 0.016 0.000 2.226 988 I HA -0.131 4.038 4.170 -0.001 0.000 0.245 988 I C -0.645 175.484 176.117 0.019 0.000 1.100 988 I CA 0.994 62.306 61.300 0.020 0.000 1.374 988 I CB -0.921 37.092 38.000 0.022 0.000 1.057 988 I HN 0.134 nan 8.210 nan 0.000 0.413 989 P HA -0.122 nan 4.420 nan 0.000 0.216 989 P C 1.674 178.984 177.300 0.016 0.000 1.153 989 P CA 1.525 64.635 63.100 0.016 0.000 0.848 989 P CB -0.067 31.641 31.700 0.013 0.000 0.787 990 T N -0.483 114.079 114.554 0.015 0.000 2.746 990 T HA -0.112 4.237 4.350 -0.001 0.000 0.267 990 T C 1.726 176.437 174.700 0.017 0.000 1.039 990 T CA 1.158 63.267 62.100 0.015 0.000 1.142 990 T CB -0.885 67.991 68.868 0.014 0.000 0.866 990 T HN 0.069 nan 8.240 nan 0.000 0.444 991 I N 1.762 122.344 120.570 0.020 0.000 2.252 991 I HA -0.168 4.002 4.170 -0.001 0.000 0.245 991 I C 2.782 178.914 176.117 0.024 0.000 1.102 991 I CA 1.364 62.678 61.300 0.023 0.000 1.385 991 I CB -0.495 37.520 38.000 0.026 0.000 1.064 991 I HN 0.316 nan 8.210 nan 0.000 0.414 992 S N -0.387 115.326 115.700 0.023 0.000 2.402 992 S HA -0.132 4.338 4.470 -0.001 0.000 0.229 992 S C 1.945 176.557 174.600 0.019 0.000 1.021 992 S CA 1.495 59.709 58.200 0.023 0.000 0.974 992 S CB -0.809 62.404 63.200 0.023 0.000 0.800 992 S HN 0.344 nan 8.310 nan 0.000 0.484 993 T N 2.490 117.055 114.554 0.017 0.000 2.777 993 T HA -0.060 4.290 4.350 -0.001 0.000 0.266 993 T C 1.968 176.677 174.700 0.015 0.000 1.040 993 T CA 1.493 63.602 62.100 0.015 0.000 1.141 993 T CB -0.359 68.517 68.868 0.013 0.000 0.868 993 T HN 0.527 nan 8.240 nan 0.000 0.444 994 Q N 0.113 119.923 119.800 0.017 0.000 2.167 994 Q HA -0.022 4.318 4.340 -0.001 0.000 0.202 994 Q C 2.293 178.304 176.000 0.018 0.000 0.970 994 Q CA 0.810 56.624 55.803 0.018 0.000 0.855 994 Q CB -0.286 28.465 28.738 0.021 0.000 0.911 994 Q HN 0.333 nan 8.270 nan 0.000 0.438 995 L N 1.267 122.502 121.223 0.020 0.000 2.046 995 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 995 L C 1.859 178.739 176.870 0.016 0.000 1.077 995 L CA 1.837 56.689 54.840 0.020 0.000 0.747 995 L CB -0.193 41.881 42.059 0.024 0.000 0.896 995 L HN -0.024 nan 8.230 nan 0.000 0.432 996 K N -0.432 119.977 120.400 0.015 0.000 2.057 996 K HA -0.142 4.178 4.320 -0.001 0.000 0.207 996 K C 2.112 178.717 176.600 0.009 0.000 1.049 996 K CA 1.908 58.202 56.287 0.012 0.000 0.931 996 K CB -0.332 32.175 32.500 0.011 0.000 0.714 996 K HN 0.368 nan 8.250 nan 0.000 0.440 997 I N 1.268 121.844 120.570 0.009 0.000 2.127 997 I HA -0.310 3.860 4.170 -0.001 0.000 0.241 997 I C 2.239 178.359 176.117 0.005 0.000 1.075 997 I CA 1.379 62.684 61.300 0.007 0.000 1.334 997 I CB -0.295 37.710 38.000 0.008 0.000 1.040 997 I HN 0.114 nan 8.210 nan 0.000 0.405 998 L N -0.280 120.947 121.223 0.006 0.000 2.141 998 L HA -0.151 4.188 4.340 -0.001 0.000 0.209 998 L C 2.603 179.472 176.870 -0.000 0.000 1.094 998 L CA 0.921 55.762 54.840 0.002 0.000 0.763 998 L CB -0.497 41.563 42.059 0.002 0.000 0.908 998 L HN 0.165 nan 8.230 nan 0.000 0.437 999 S N -0.901 114.801 115.700 0.003 0.000 2.383 999 S HA -0.145 4.324 4.470 -0.001 0.000 0.227 999 S C 2.025 176.626 174.600 0.001 0.000 1.026 999 S CA 1.658 59.859 58.200 0.003 0.000 0.981 999 S CB -0.207 62.997 63.200 0.007 0.000 0.818 999 S HN 0.427 nan 8.310 nan 0.000 0.472 1000 T N 2.036 116.591 114.554 0.002 0.000 2.821 1000 T HA -0.027 4.322 4.350 -0.001 0.000 0.267 1000 T C 1.942 176.642 174.700 -0.001 0.000 1.046 1000 T CA 0.940 63.041 62.100 0.001 0.000 1.139 1000 T CB -0.365 68.504 68.868 0.002 0.000 0.871 1000 T HN 0.157 nan 8.240 nan 0.000 0.454 1001 V N 1.780 121.693 119.914 -0.002 0.000 2.255 1001 V HA -0.193 3.926 4.120 -0.001 0.000 0.247 1001 V C 2.546 178.636 176.094 -0.006 0.000 1.051 1001 V CA 1.838 64.136 62.300 -0.004 0.000 1.018 1001 V CB -0.510 31.310 31.823 -0.005 0.000 0.641 1001 V HN 0.334 nan 8.190 nan 0.000 0.445 1002 K N 1.092 121.488 120.400 -0.007 0.000 2.097 1002 K HA -0.070 4.249 4.320 -0.001 0.000 0.206 1002 K C 1.984 178.581 176.600 -0.006 0.000 1.049 1002 K CA 1.805 58.086 56.287 -0.008 0.000 0.933 1002 K CB -0.775 31.718 32.500 -0.010 0.000 0.717 1002 K HN 0.384 nan 8.250 nan 0.000 0.442 1003 A N 0.436 123.254 122.820 -0.004 0.000 1.933 1003 A HA -0.073 4.246 4.320 -0.001 0.000 0.218 1003 A C 1.391 178.973 177.584 -0.003 0.000 1.175 1003 A CA 1.721 53.756 52.037 -0.003 0.000 0.628 1003 A CB -1.303 17.696 19.000 -0.002 0.000 0.814 1003 A HN 0.613 nan 8.150 nan 0.000 0.444 1007 G N 1.291 110.088 108.800 -0.004 0.000 2.549 1007 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.404 1007 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.404 1007 G C -0.658 174.240 174.900 -0.004 0.000 1.292 1007 G CA -0.647 44.450 45.100 -0.004 0.000 0.935 1007 G HN 0.654 nan 8.290 nan 0.000 0.512 1008 R N 0.923 121.422 120.500 -0.003 0.000 4.576 1008 R HA 0.248 4.587 4.340 -0.001 0.000 0.185 1008 R C 1.760 178.058 176.300 -0.003 0.000 1.837 1008 R CA 0.674 56.772 56.100 -0.003 0.000 1.520 1008 R CB -0.493 29.805 30.300 -0.003 0.000 1.403 1008 R HN 0.685 nan 8.270 nan 0.000 0.831 1009 T N -3.169 111.384 114.554 -0.003 0.000 3.065 1009 T HA 0.014 4.363 4.350 -0.001 0.000 0.252 1009 T C 0.657 175.355 174.700 -0.003 0.000 1.099 1009 T CA -0.253 61.845 62.100 -0.003 0.000 1.063 1009 T CB -0.129 68.737 68.868 -0.003 0.000 0.948 1009 T HN 0.584 nan 8.240 nan 0.000 0.506 1010 N N 0.601 119.299 118.700 -0.003 0.000 2.747 1010 N HA -0.148 4.592 4.740 -0.001 0.000 0.249 1010 N C -0.526 174.982 175.510 -0.003 0.000 1.107 1010 N CA 0.149 53.197 53.050 -0.002 0.000 0.707 1010 N CB -1.311 37.175 38.487 -0.002 0.000 1.054 1010 N HN 0.499 nan 8.380 nan 0.000 0.555 1011 I N 1.469 122.037 120.570 -0.003 0.000 2.696 1011 I HA 0.069 4.238 4.170 -0.001 0.000 0.284 1011 I C 0.841 176.956 176.117 -0.004 0.000 1.129 1011 I CA -0.171 61.127 61.300 -0.004 0.000 1.410 1011 I CB 0.997 38.995 38.000 -0.005 0.000 1.399 1011 I HN 0.199 nan 8.210 nan 0.000 0.579 1012 S N 4.870 120.568 115.700 -0.004 0.000 2.564 1012 S HA 0.140 4.609 4.470 -0.001 0.000 0.278 1012 S C 0.740 175.338 174.600 -0.004 0.000 1.333 1012 S CA -0.449 57.749 58.200 -0.003 0.000 1.048 1012 S CB 0.707 63.905 63.200 -0.003 0.000 0.900 1012 S HN 0.685 nan 8.310 nan 0.000 0.505 1013 D N 2.354 122.751 120.400 -0.004 0.000 2.182 1013 D HA -0.143 4.497 4.640 -0.001 0.000 0.201 1013 D C 1.703 177.999 176.300 -0.006 0.000 0.986 1013 D CA 1.637 55.634 54.000 -0.005 0.000 0.847 1013 D CB -0.067 40.731 40.800 -0.003 0.000 0.942 1013 D HN 0.830 nan 8.370 nan 0.000 0.467 1014 E N 0.934 121.131 120.200 -0.005 0.000 2.051 1014 E HA -0.153 4.196 4.350 -0.001 0.000 0.192 1014 E C 2.036 178.632 176.600 -0.008 0.000 0.991 1014 E CA 0.743 57.140 56.400 -0.005 0.000 0.799 1014 E CB -0.121 29.578 29.700 -0.003 0.000 0.748 1014 E HN 0.403 nan 8.360 nan 0.000 0.449 1015 E N 0.698 120.894 120.200 -0.007 0.000 2.107 1015 E HA -0.126 4.224 4.350 -0.001 0.000 0.191 1015 E C 2.224 178.816 176.600 -0.013 0.000 0.982 1015 E CA 0.743 57.137 56.400 -0.009 0.000 0.809 1015 E CB -0.068 29.628 29.700 -0.007 0.000 0.756 1015 E HN 0.041 nan 8.360 nan 0.000 0.459 1016 S N 1.131 116.824 115.700 -0.012 0.000 2.353 1016 S HA -0.262 4.207 4.470 -0.001 0.000 0.222 1016 S C 2.059 176.648 174.600 -0.019 0.000 1.035 1016 S CA 1.917 60.109 58.200 -0.014 0.000 1.025 1016 S CB -0.123 63.071 63.200 -0.011 0.000 0.902 1016 S HN 0.232 nan 8.310 nan 0.000 0.440 1017 E N 0.548 120.737 120.200 -0.018 0.000 2.051 1017 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 1017 E C 2.178 178.756 176.600 -0.037 0.000 0.991 1017 E CA 1.616 58.002 56.400 -0.023 0.000 0.799 1017 E CB -0.516 29.174 29.700 -0.016 0.000 0.748 1017 E HN 0.406 nan 8.360 nan 0.000 0.449 1018 Q N -0.216 119.564 119.800 -0.033 0.000 2.167 1018 Q HA 0.089 4.428 4.340 -0.001 0.000 0.202 1018 Q C 1.912 177.878 176.000 -0.057 0.000 0.970 1018 Q CA 1.623 57.400 55.803 -0.043 0.000 0.855 1018 Q CB -0.550 28.173 28.738 -0.025 0.000 0.911 1018 Q HN 0.408 nan 8.270 nan 0.000 0.438 1019 A N -0.988 121.807 122.820 -0.042 0.000 1.898 1019 A HA -0.150 4.170 4.320 -0.001 0.000 0.216 1019 A C 2.232 179.783 177.584 -0.056 0.000 1.181 1019 A CA 1.895 53.908 52.037 -0.040 0.000 0.620 1019 A CB -0.818 18.167 19.000 -0.025 0.000 0.819 1019 A HN 0.409 nan 8.150 nan 0.000 0.442 1020 T N 0.409 114.929 114.554 -0.056 0.000 2.777 1020 T HA -0.051 4.298 4.350 -0.001 0.000 0.266 1020 T C 0.963 175.595 174.700 -0.114 0.000 1.040 1020 T CA 0.977 63.039 62.100 -0.062 0.000 1.141 1020 T CB -0.233 68.608 68.868 -0.044 0.000 0.868 1020 T HN 0.488 nan 8.240 nan 0.000 0.444 1024 V N 0.727 120.615 119.914 -0.043 0.000 2.287 1024 V HA -0.310 3.809 4.120 -0.001 0.000 0.248 1024 V C 2.271 178.437 176.094 0.120 0.000 1.053 1024 V CA 2.721 65.032 62.300 0.018 0.000 1.027 1024 V CB -0.870 30.952 31.823 -0.002 0.000 0.646 1024 V HN 0.579 nan 8.190 nan 0.000 0.447 1025 H N -0.320 118.759 119.070 0.016 0.000 2.387 1025 H HA -0.157 4.398 4.556 -0.001 0.000 0.299 1025 H C 2.461 177.799 175.328 0.017 0.000 1.090 1025 H CA 1.282 57.339 56.048 0.015 0.000 1.332 1025 H CB -0.029 29.741 29.762 0.013 0.000 1.386 1025 H HN 0.428 nan 8.280 nan 0.000 0.516 1026 N N 1.366 120.147 118.700 0.136 0.000 2.142 1026 N HA -0.126 4.614 4.740 -0.001 0.000 0.186 1026 N C 2.063 177.613 175.510 0.067 0.000 1.023 1026 N CA 1.132 54.230 53.050 0.081 0.000 0.852 1026 N CB -0.033 38.485 38.487 0.053 0.000 0.998 1026 N HN 0.327 nan 8.380 nan 0.000 0.424 1027 A N 0.962 123.822 122.820 0.066 0.000 1.902 1027 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 1027 A C 2.221 179.843 177.584 0.064 0.000 1.181 1027 A CA 1.285 53.358 52.037 0.060 0.000 0.623 1027 A CB -0.637 18.397 19.000 0.057 0.000 0.818 1027 A HN 0.497 nan 8.150 nan 0.000 0.443 1028 Q N -0.663 119.182 119.800 0.075 0.000 2.084 1028 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 1028 Q C 2.132 178.160 176.000 0.046 0.000 0.978 1028 Q CA 1.564 57.404 55.803 0.062 0.000 0.844 1028 Q CB -0.284 28.494 28.738 0.067 0.000 0.898 1028 Q HN 0.856 nan 8.270 nan 0.000 0.426 1029 N N -0.018 118.711 118.700 0.047 0.000 2.142 1029 N HA -0.122 4.617 4.740 -0.001 0.000 0.186 1029 N C 0.733 176.263 175.510 0.034 0.000 1.023 1029 N CA -0.095 52.975 53.050 0.034 0.000 0.852 1029 N CB 0.114 38.622 38.487 0.036 0.000 0.998 1029 N HN 0.021 nan 8.380 nan 0.000 0.424 1033 S N -0.312 115.402 115.700 0.024 0.000 2.383 1033 S HA -0.038 4.432 4.470 -0.001 0.000 0.227 1033 S C 1.599 176.215 174.600 0.026 0.000 1.026 1033 S CA 1.467 59.680 58.200 0.022 0.000 0.981 1033 S CB -0.033 63.179 63.200 0.022 0.000 0.818 1033 S HN 0.262 nan 8.310 nan 0.000 0.472 1034 V N 2.051 121.985 119.914 0.033 0.000 2.453 1034 V HA -0.112 4.008 4.120 -0.001 0.000 0.247 1034 V C 2.350 178.471 176.094 0.045 0.000 1.048 1034 V CA 1.579 63.904 62.300 0.040 0.000 1.049 1034 V CB -0.499 31.352 31.823 0.046 0.000 0.672 1034 V HN 0.442 nan 8.190 nan 0.000 0.457 1035 K N 0.583 121.008 120.400 0.041 0.000 2.057 1035 K HA -0.276 4.043 4.320 -0.001 0.000 0.207 1035 K C 2.159 178.781 176.600 0.036 0.000 1.049 1035 K CA 2.092 58.405 56.287 0.043 0.000 0.931 1035 K CB -0.110 32.409 32.500 0.033 0.000 0.714 1035 K HN 0.405 nan 8.250 nan 0.000 0.440 1036 E N 0.243 120.456 120.200 0.023 0.000 2.106 1036 E HA -0.112 4.237 4.350 -0.001 0.000 0.192 1036 E C 1.640 178.242 176.600 0.004 0.000 0.984 1036 E CA 1.919 58.324 56.400 0.009 0.000 0.806 1036 E CB -0.357 29.345 29.700 0.005 0.000 0.750 1036 E HN 0.308 nan 8.360 nan 0.000 0.458 1037 T N -0.149 114.415 114.554 0.017 0.000 2.746 1037 T HA -0.113 4.237 4.350 -0.001 0.000 0.267 1037 T C 1.836 176.552 174.700 0.026 0.000 1.039 1037 T CA 1.347 63.459 62.100 0.019 0.000 1.142 1037 T CB -0.305 68.581 68.868 0.030 0.000 0.866 1037 T HN 0.020 nan 8.240 nan 0.000 0.444 1038 V N 1.495 121.441 119.914 0.052 0.000 2.295 1038 V HA -0.198 3.921 4.120 -0.001 0.000 0.246 1038 V C 2.634 178.705 176.094 -0.039 0.000 1.049 1038 V CA 1.678 64.034 62.300 0.095 0.000 1.024 1038 V CB -0.536 31.375 31.823 0.147 0.000 0.648 1038 V HN 0.399 nan 8.190 nan 0.000 0.447 1039 R N -0.163 120.309 120.500 -0.047 0.000 2.073 1039 R HA -0.170 4.170 4.340 -0.001 0.000 0.234 1039 R C 2.296 178.477 176.300 -0.199 0.000 1.134 1039 R CA 1.776 57.805 56.100 -0.119 0.000 0.952 1039 R CB -0.341 29.936 30.300 -0.039 0.000 0.850 1039 R HN 0.628 nan 8.270 nan 0.000 0.433 1040 E N 0.351 120.477 120.200 -0.123 0.000 2.150 1040 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 1040 E C 1.988 178.497 176.600 -0.152 0.000 0.985 1040 E CA 0.922 57.250 56.400 -0.121 0.000 0.814 1040 E CB -0.034 29.629 29.700 -0.063 0.000 0.752 1040 E HN 0.341 nan 8.360 nan 0.000 0.466 1041 A N 1.724 124.471 122.820 -0.122 0.000 1.969 1041 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 1041 A C 2.128 179.564 177.584 -0.248 0.000 1.169 1041 A CA 1.144 53.152 52.037 -0.049 0.000 0.635 1041 A CB -0.234 18.846 19.000 0.132 0.000 0.810 1041 A HN 0.104 nan 8.150 nan 0.000 0.445 1042 E N 0.546 120.278 120.200 -0.781 0.000 2.047 1042 E HA -0.113 4.237 4.350 -0.001 0.000 0.191 1042 E C 2.137 178.223 176.600 -0.858 0.000 0.987 1042 E CA 1.294 56.669 56.400 -1.708 0.000 0.799 1042 E CB -0.336 28.149 29.700 -2.025 0.000 0.752 1042 E HN 0.446 nan 8.360 nan 0.000 0.449 1043 A N 0.748 123.268 122.820 -0.499 0.000 2.067 1043 A HA 0.042 4.362 4.320 -0.001 0.000 0.219 1043 A C 2.209 179.670 177.584 -0.205 0.000 1.158 1043 A CA 1.599 53.461 52.037 -0.292 0.000 0.661 1043 A CB -0.338 18.544 19.000 -0.196 0.000 0.801 1043 A HN 0.310 nan 8.150 nan 0.000 0.452 1044 A N -0.715 121.995 122.820 -0.182 0.000 2.178 1044 A HA 0.365 4.685 4.320 -0.001 0.000 0.211 1044 A C 1.202 178.744 177.584 -0.069 0.000 1.157 1044 A CA 0.489 52.466 52.037 -0.100 0.000 0.780 1044 A CB -0.148 18.815 19.000 -0.062 0.000 0.828 1044 A HN 0.339 nan 8.150 nan 0.000 0.476 1045 S N -0.180 115.476 115.700 -0.072 0.000 2.610 1045 S HA 0.555 5.025 4.470 -0.001 0.000 0.273 1045 S C -0.077 174.494 174.600 -0.049 0.000 1.274 1045 S CA -0.294 57.919 58.200 0.022 0.000 1.023 1045 S CB 1.144 64.497 63.200 0.254 0.000 0.962 1045 S HN 0.591 nan 8.310 nan 0.000 0.523 1053 G N 1.267 110.102 108.800 0.058 0.000 2.404 1053 G HA2 0.225 4.185 3.960 -0.001 0.000 0.215 1053 G HA3 0.225 4.185 3.960 -0.001 0.000 0.215 1053 G C 0.628 175.593 174.900 0.109 0.000 1.174 1053 G CA 0.389 45.513 45.100 0.039 0.000 0.780 1053 G HN 0.894 nan 8.290 nan 0.000 0.537 1054 F N 2.166 122.125 119.950 0.014 0.000 1.991 1054 F HA -0.151 4.376 4.527 -0.000 0.000 0.466 1054 F C 1.920 177.726 175.800 0.011 0.000 0.832 1054 F CA 0.796 58.806 58.000 0.017 0.000 1.007 1054 F CB 0.142 39.149 39.000 0.011 0.000 0.782 1054 F HN 0.288 nan 8.300 nan 0.000 0.503 1055 T N 1.497 116.218 114.554 0.277 0.000 3.478 1055 T HA 0.421 4.770 4.350 -0.001 0.000 0.223 1055 T C 0.529 175.286 174.700 0.095 0.000 0.958 1055 T CA -0.418 61.769 62.100 0.146 0.000 1.324 1055 T CB -0.115 68.813 68.868 0.101 0.000 1.262 1055 T HN 0.257 nan 8.240 nan 0.000 0.379 1056 L N 1.714 122.988 121.223 0.084 0.000 2.360 1056 L HA 0.593 4.932 4.340 -0.001 0.000 0.271 1056 L C 0.279 177.042 176.870 -0.179 0.000 1.057 1056 L CA -1.174 53.590 54.840 -0.127 0.000 0.803 1056 L CB 1.284 43.177 42.059 -0.276 0.000 1.207 1056 L HN 0.303 nan 8.230 nan 0.000 0.445 1057 R N 1.332 121.615 120.500 -0.362 0.000 2.265 1057 R HA 0.276 4.615 4.340 -0.001 0.000 0.319 1057 R C -1.782 174.222 176.300 -0.493 0.000 1.006 1057 R CA -0.362 55.594 56.100 -0.240 0.000 0.880 1057 R CB 0.672 30.880 30.300 -0.153 0.000 1.077 1057 R HN 0.503 nan 8.270 nan 0.000 0.454 1058 W N 5.011 126.303 121.300 -0.015 0.000 2.363 1058 W HA 0.392 5.052 4.660 0.000 0.000 0.314 1058 W C -1.108 175.542 176.519 0.219 0.000 0.994 1058 W CA -0.609 56.683 57.345 -0.089 0.000 1.449 1058 W CB 1.677 30.891 29.460 -0.411 0.000 1.248 1058 W HN 0.119 nan 8.180 nan 0.000 0.409 1059 V N 3.741 123.964 119.914 0.516 0.000 2.531 1059 V HA 0.434 4.553 4.120 -0.001 0.000 0.301 1059 V C 0.365 176.752 176.094 0.488 0.000 1.034 1059 V CA -1.419 61.149 62.300 0.447 0.000 0.865 1059 V CB 1.596 33.555 31.823 0.226 0.000 0.995 1059 V HN 0.370 nan 8.190 nan 0.000 0.424 1060 R N 2.447 123.120 120.500 0.288 0.000 2.643 1060 R HA 0.259 4.598 4.340 -0.001 0.000 0.270 1060 R C 0.035 176.335 176.300 -0.001 0.000 1.061 1060 R CA -0.296 55.769 56.100 -0.058 0.000 1.107 1060 R CB 0.761 30.924 30.300 -0.229 0.000 0.999 1060 R HN 0.568 nan 8.270 nan 0.000 0.460 1061 K N 2.010 122.370 120.400 -0.067 0.000 2.262 1061 K HA 0.132 4.451 4.320 -0.001 0.000 0.282 1061 K C -0.788 175.781 176.600 -0.051 0.000 1.066 1061 K CA -0.182 56.088 56.287 -0.029 0.000 0.901 1061 K CB 0.831 33.313 32.500 -0.030 0.000 1.089 1061 K HN 0.718 nan 8.250 nan 0.000 0.476 1062 T N 0.322 114.863 114.554 -0.021 0.000 2.865 1062 T HA 0.432 4.782 4.350 -0.001 0.000 0.294 1062 T C -2.040 172.566 174.700 -0.155 0.000 1.119 1062 T CA -1.381 60.690 62.100 -0.049 0.000 1.007 1062 T CB 1.489 70.422 68.868 0.108 0.000 1.225 1062 T HN 0.438 nan 8.240 nan 0.000 0.515 1063 P HA 0.160 nan 4.420 nan 0.000 0.242 1063 P C -0.507 176.406 177.300 -0.646 0.000 1.197 1063 P CA -0.031 62.742 63.100 -0.546 0.000 0.765 1063 P CB -0.079 31.201 31.700 -0.700 0.000 0.936 1064 W N 0.000 121.297 121.300 -0.005 0.000 2.388 1064 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 1064 W CA 0.000 57.345 57.345 -0.001 0.000 1.226 1064 W CB 0.000 29.459 29.460 -0.001 0.000 1.126 1064 W HN 0.000 nan 8.180 nan 0.000 0.535