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_A DATA FIRST_RESID 881 DATA SEQUENCE KDEEFPEQKA GEAINQPXXX AARQLHDEAR KWSSKGNDII AAAKRXALLX DATA SEQUENCE AEXSRLVRGG SGNKRALIQC AKDIAKASDE VTRLAKEVAK QCTDKRIRTN DATA SEQUENCE LLQVCERIPT ISTQLKILST VKATXLGRTN ISDEESEQAT EXLVHNAQNL DATA SEQUENCE XQSVKETVRE AEAASIKIRT DAGFTLRWVR K 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 881 K HA 0.000 nan 4.320 nan 0.000 0.191 881 K C 0.000 176.620 176.600 0.033 0.000 0.988 881 K CA 0.000 56.301 56.287 0.024 0.000 0.838 881 K CB 0.000 nan 32.500 nan 0.000 1.064 882 D N 1.443 121.870 120.400 0.046 0.000 2.294 882 D HA 0.470 5.147 4.640 0.061 0.000 0.250 882 D C -0.338 176.008 176.300 0.077 0.000 1.058 882 D CA -0.263 53.777 54.000 0.066 0.000 0.950 882 D CB 1.758 42.608 40.800 0.082 0.000 1.158 882 D HN 0.439 nan 8.370 nan 0.000 0.453 883 E N 0.687 120.941 120.200 0.089 0.000 2.373 883 E HA 0.055 4.442 4.350 0.061 0.000 0.267 883 E C -0.493 176.179 176.600 0.119 0.000 1.032 883 E CA -0.034 56.416 56.400 0.083 0.000 0.889 883 E CB 0.498 30.242 29.700 0.074 0.000 0.984 883 E HN 0.194 nan 8.360 nan 0.000 0.425 884 E N 2.100 122.351 120.200 0.084 0.000 2.392 884 E HA 0.164 4.550 4.350 0.061 0.000 0.259 884 E C -0.643 176.004 176.600 0.079 0.000 1.108 884 E CA -0.311 56.146 56.400 0.094 0.000 0.916 884 E CB 0.603 30.332 29.700 0.049 0.000 0.989 884 E HN 0.379 nan 8.360 nan 0.000 0.432 885 F N 1.751 121.613 119.950 -0.147 0.000 2.425 885 F HA 0.340 4.899 4.527 0.054 0.000 0.331 885 F C -1.952 173.750 175.800 -0.164 0.000 1.085 885 F CA -2.454 55.386 58.000 -0.267 0.000 1.028 885 F CB 0.785 39.344 39.000 -0.736 0.000 1.177 885 F HN 0.249 nan 8.300 nan 0.000 0.487 886 P HA -0.021 nan 4.420 nan 0.000 0.265 886 P C -1.194 176.038 177.300 -0.113 0.000 1.187 886 P CA 0.090 62.985 63.100 -0.342 0.000 0.766 886 P CB 0.389 31.802 31.700 -0.478 0.000 0.820 887 E N 1.954 122.119 120.200 -0.058 0.000 2.414 887 E HA -0.058 4.329 4.350 0.061 0.000 0.263 887 E C -0.107 176.500 176.600 0.012 0.000 1.000 887 E CA 0.055 56.454 56.400 -0.002 0.000 0.914 887 E CB 0.304 30.000 29.700 -0.008 0.000 0.948 887 E HN 0.283 nan 8.360 nan 0.000 0.444 888 Q N 3.770 123.597 119.800 0.044 0.000 2.295 888 Q HA 0.132 4.508 4.340 0.061 0.000 0.259 888 Q C -0.746 175.271 176.000 0.027 0.000 0.976 888 Q CA -0.290 55.542 55.803 0.048 0.000 0.923 888 Q CB 0.597 29.374 28.738 0.065 0.000 1.185 888 Q HN 0.391 nan 8.270 nan 0.000 0.410 889 K N 1.771 122.183 120.400 0.020 0.000 2.106 889 K HA 0.539 4.896 4.320 0.061 0.000 0.246 889 K C -0.545 176.065 176.600 0.016 0.000 0.987 889 K CA -0.658 55.637 56.287 0.013 0.000 0.904 889 K CB 1.211 33.715 32.500 0.006 0.000 1.071 889 K HN 0.726 nan 8.250 nan 0.000 0.453 890 A N 0.416 123.244 122.820 0.012 0.000 2.511 890 A HA 0.373 4.729 4.320 0.061 0.000 0.242 890 A C 1.085 178.677 177.584 0.013 0.000 1.069 890 A CA 0.877 52.921 52.037 0.013 0.000 0.763 890 A CB -0.815 18.191 19.000 0.010 0.000 1.001 890 A HN 0.912 nan 8.150 nan 0.000 0.498 891 G N 1.266 110.075 108.800 0.015 0.000 2.148 891 G HA2 -0.309 3.687 3.960 0.061 0.000 0.254 891 G HA3 -0.309 3.687 3.960 0.061 0.000 0.254 891 G C 0.792 175.704 174.900 0.019 0.000 0.981 891 G CA 0.941 46.050 45.100 0.015 0.000 0.670 891 G HN 1.031 nan 8.290 nan 0.000 0.528 892 E N 0.228 120.441 120.200 0.023 0.000 2.070 892 E HA -0.098 4.288 4.350 0.061 0.000 0.197 892 E C 2.827 179.446 176.600 0.031 0.000 1.004 892 E CA 1.943 58.360 56.400 0.028 0.000 0.805 892 E CB -0.385 29.338 29.700 0.039 0.000 0.744 892 E HN 0.976 nan 8.360 nan 0.000 0.451 893 A N 1.076 123.915 122.820 0.031 0.000 1.892 893 A HA -0.198 4.158 4.320 0.061 0.000 0.218 893 A C 2.135 179.736 177.584 0.027 0.000 1.188 893 A CA 1.604 53.659 52.037 0.030 0.000 0.631 893 A CB -0.457 18.559 19.000 0.027 0.000 0.822 893 A HN 0.348 nan 8.150 nan 0.000 0.447 894 I N -0.120 120.464 120.570 0.023 0.000 2.400 894 I HA -0.131 4.076 4.170 0.061 0.000 0.248 894 I C 1.913 178.042 176.117 0.020 0.000 1.109 894 I CA 1.335 62.648 61.300 0.021 0.000 1.425 894 I CB -1.761 36.249 38.000 0.017 0.000 1.094 894 I HN 0.449 nan 8.210 nan 0.000 0.425 895 N N 0.379 119.090 118.700 0.018 0.000 2.207 895 N HA -0.100 4.676 4.740 0.061 0.000 0.182 895 N C 0.394 175.915 175.510 0.017 0.000 1.020 895 N CA 0.579 53.638 53.050 0.016 0.000 0.858 895 N CB 0.094 38.588 38.487 0.013 0.000 0.991 895 N HN 0.389 nan 8.380 nan 0.000 0.427 896 Q N 0.723 120.536 119.800 0.022 0.000 3.075 896 Q HA 0.274 4.651 4.340 0.061 0.000 0.318 896 Q C -2.463 173.557 176.000 0.034 0.000 0.907 896 Q CA -1.482 54.336 55.803 0.024 0.000 0.882 896 Q CB 1.679 30.430 28.738 0.020 0.000 1.386 896 Q HN 0.235 nan 8.270 nan 0.000 0.408 902 A N 0.572 123.462 122.820 0.117 0.000 1.933 902 A HA -0.092 4.265 4.320 0.061 0.000 0.218 902 A C 2.042 179.666 177.584 0.067 0.000 1.175 902 A CA 2.025 54.170 52.037 0.179 0.000 0.628 902 A CB -0.522 18.679 19.000 0.336 0.000 0.814 902 A HN 0.519 nan 8.150 nan 0.000 0.444 903 R N -0.509 120.016 120.500 0.041 0.000 2.092 903 R HA -0.138 4.239 4.340 0.061 0.000 0.231 903 R C 2.272 178.481 176.300 -0.150 0.000 1.119 903 R CA 1.609 57.561 56.100 -0.246 0.000 0.970 903 R CB -0.245 30.055 30.300 -0.000 0.000 0.864 903 R HN 0.692 nan 8.270 nan 0.000 0.440 904 Q N 0.039 119.812 119.800 -0.046 0.000 2.167 904 Q HA -0.171 4.206 4.340 0.061 0.000 0.202 904 Q C 2.026 178.004 176.000 -0.037 0.000 0.970 904 Q CA 1.186 56.971 55.803 -0.031 0.000 0.855 904 Q CB -0.050 28.685 28.738 -0.005 0.000 0.911 904 Q HN 0.237 nan 8.270 nan 0.000 0.438 905 L N -0.160 121.046 121.223 -0.027 0.000 2.044 905 L HA -0.164 4.213 4.340 0.061 0.000 0.205 905 L C 2.301 179.146 176.870 -0.042 0.000 1.075 905 L CA 2.221 57.056 54.840 -0.009 0.000 0.747 905 L CB -0.752 41.322 42.059 0.026 0.000 0.903 905 L HN 0.236 nan 8.230 nan 0.000 0.435 906 H N -0.421 118.514 119.070 -0.225 0.000 2.289 906 H HA -0.211 4.381 4.556 0.060 0.000 0.296 906 H C 1.766 176.973 175.328 -0.202 0.000 1.091 906 H CA 2.434 58.300 56.048 -0.305 0.000 1.274 906 H CB -0.310 28.941 29.762 -0.851 0.000 1.364 906 H HN 0.406 nan 8.280 nan 0.000 0.490 907 D N -0.393 119.849 120.400 -0.263 0.000 2.182 907 D HA -0.144 4.533 4.640 0.061 0.000 0.201 907 D C 2.182 178.373 176.300 -0.181 0.000 0.986 907 D CA 1.506 55.367 54.000 -0.232 0.000 0.847 907 D CB -0.255 40.494 40.800 -0.084 0.000 0.942 907 D HN 0.543 nan 8.370 nan 0.000 0.467 908 E N 0.506 120.646 120.200 -0.099 0.000 2.051 908 E HA 0.033 4.419 4.350 0.061 0.000 0.189 908 E C 1.906 178.539 176.600 0.055 0.000 0.979 908 E CA 1.249 57.646 56.400 -0.005 0.000 0.803 908 E CB -0.353 29.372 29.700 0.041 0.000 0.761 908 E HN 0.115 nan 8.360 nan 0.000 0.451 909 A N 1.407 124.243 122.820 0.026 0.000 2.019 909 A HA -0.196 4.161 4.320 0.061 0.000 0.219 909 A C 2.125 179.740 177.584 0.052 0.000 1.164 909 A CA 1.718 53.822 52.037 0.111 0.000 0.644 909 A CB -0.755 18.280 19.000 0.058 0.000 0.805 909 A HN 0.382 nan 8.150 nan 0.000 0.449 910 R N -0.033 120.368 120.500 -0.165 0.000 2.285 910 R HA -0.023 4.354 4.340 0.061 0.000 0.213 910 R C 1.425 177.626 176.300 -0.164 0.000 1.068 910 R CA 1.441 57.419 56.100 -0.204 0.000 1.004 910 R CB -0.361 29.685 30.300 -0.424 0.000 0.873 910 R HN 0.408 nan 8.270 nan 0.000 0.467 911 K N 0.024 120.296 120.400 -0.213 0.000 2.211 911 K HA -0.056 4.300 4.320 0.061 0.000 0.203 911 K C -0.294 175.931 176.600 -0.625 0.000 1.050 911 K CA 0.964 56.961 56.287 -0.484 0.000 0.945 911 K CB 0.032 32.108 32.500 -0.707 0.000 0.732 911 K HN 0.165 nan 8.250 nan 0.000 0.451 912 W N 0.065 121.387 121.300 0.038 0.000 2.706 912 W HA 0.312 5.007 4.660 0.059 0.000 0.346 912 W C 0.159 176.681 176.519 0.005 0.000 1.071 912 W CA -1.019 56.365 57.345 0.065 0.000 1.206 912 W CB 1.076 30.635 29.460 0.164 0.000 1.413 912 W HN -0.296 nan 8.180 nan 0.000 0.542 913 S N 0.480 116.332 115.700 0.254 0.000 2.576 913 S HA 0.133 4.639 4.470 0.061 0.000 0.276 913 S C 0.819 175.449 174.600 0.049 0.000 1.339 913 S CA -0.202 58.063 58.200 0.109 0.000 1.039 913 S CB 0.889 64.137 63.200 0.080 0.000 0.902 913 S HN 0.463 nan 8.310 nan 0.000 0.516 914 S N 2.717 118.426 115.700 0.014 0.000 2.478 914 S HA 0.096 4.603 4.470 0.061 0.000 0.222 914 S C 0.683 175.246 174.600 -0.061 0.000 1.008 914 S CA 0.106 58.288 58.200 -0.030 0.000 0.928 914 S CB -0.139 63.056 63.200 -0.008 0.000 0.781 914 S HN 0.752 nan 8.310 nan 0.000 0.518 915 K N 1.481 121.856 120.400 -0.041 0.000 2.436 915 K HA 0.211 4.567 4.320 0.061 0.000 0.282 915 K C 0.998 177.547 176.600 -0.084 0.000 1.044 915 K CA 0.778 57.035 56.287 -0.049 0.000 1.028 915 K CB -0.189 32.295 32.500 -0.026 0.000 0.919 915 K HN 0.284 nan 8.250 nan 0.000 0.474 916 G N 3.137 111.879 108.800 -0.095 0.000 2.162 916 G HA2 -0.271 3.726 3.960 0.061 0.000 0.260 916 G HA3 -0.271 3.726 3.960 0.061 0.000 0.260 916 G C -0.186 174.594 174.900 -0.201 0.000 0.976 916 G CA 0.316 45.341 45.100 -0.125 0.000 0.655 916 G HN 0.700 nan 8.290 nan 0.000 0.533 917 N N 0.349 118.916 118.700 -0.222 0.000 2.648 917 N HA 0.325 5.101 4.740 0.061 0.000 0.261 917 N C 0.224 175.593 175.510 -0.235 0.000 1.138 917 N CA -0.358 52.489 53.050 -0.339 0.000 0.804 917 N CB 1.065 39.221 38.487 -0.553 0.000 1.237 917 N HN -0.038 nan 8.380 nan 0.000 0.532 918 D N 2.282 122.578 120.400 -0.173 0.000 2.310 918 D HA 0.052 4.728 4.640 0.061 0.000 0.212 918 D C 1.822 178.066 176.300 -0.093 0.000 0.965 918 D CA 0.444 54.380 54.000 -0.107 0.000 0.879 918 D CB 0.688 41.444 40.800 -0.074 0.000 0.921 918 D HN 0.616 nan 8.370 nan 0.000 0.510 919 I N 0.387 120.879 120.570 -0.130 0.000 2.286 919 I HA -0.200 4.007 4.170 0.061 0.000 0.245 919 I C 2.025 178.112 176.117 -0.051 0.000 1.104 919 I CA 0.513 61.772 61.300 -0.068 0.000 1.397 919 I CB 0.076 38.053 38.000 -0.038 0.000 1.072 919 I HN -0.011 nan 8.210 nan 0.000 0.417 920 I N 1.034 121.533 120.570 -0.118 0.000 2.252 920 I HA -0.224 3.982 4.170 0.061 0.000 0.245 920 I C 2.861 178.974 176.117 -0.007 0.000 1.102 920 I CA 1.511 62.788 61.300 -0.039 0.000 1.385 920 I CB -1.424 36.534 38.000 -0.069 0.000 1.064 920 I HN 0.153 nan 8.210 nan 0.000 0.414 921 A N 0.980 123.779 122.820 -0.035 0.000 1.877 921 A HA -0.151 4.205 4.320 0.061 0.000 0.216 921 A C 2.583 180.173 177.584 0.011 0.000 1.186 921 A CA 2.115 54.147 52.037 -0.008 0.000 0.620 921 A CB -0.817 18.167 19.000 -0.026 0.000 0.822 921 A HN 0.408 nan 8.150 nan 0.000 0.443 922 A N -0.240 122.581 122.820 0.002 0.000 1.902 922 A HA 0.162 4.519 4.320 0.061 0.000 0.217 922 A C 2.506 180.111 177.584 0.035 0.000 1.181 922 A CA 2.128 54.174 52.037 0.016 0.000 0.623 922 A CB -1.013 17.992 19.000 0.008 0.000 0.818 922 A HN 1.081 nan 8.150 nan 0.000 0.443 923 A N -0.140 122.703 122.820 0.040 0.000 1.902 923 A HA -0.158 4.198 4.320 0.061 0.000 0.217 923 A C 2.099 179.728 177.584 0.075 0.000 1.181 923 A CA 1.811 53.882 52.037 0.057 0.000 0.623 923 A CB -0.410 18.629 19.000 0.065 0.000 0.818 923 A HN 0.555 nan 8.150 nan 0.000 0.443 924 K N -0.521 119.925 120.400 0.077 0.000 2.097 924 K HA -0.076 4.281 4.320 0.061 0.000 0.205 924 K C 1.555 178.233 176.600 0.129 0.000 1.050 924 K CA 0.645 57.000 56.287 0.114 0.000 0.938 924 K CB -0.108 32.454 32.500 0.103 0.000 0.718 924 K HN 0.471 nan 8.250 nan 0.000 0.442 928 L N 1.007 122.399 121.223 0.280 0.000 2.093 928 L HA 0.063 4.439 4.340 0.061 0.000 0.208 928 L C 1.193 178.099 176.870 0.059 0.000 1.085 928 L CA 0.788 55.722 54.840 0.157 0.000 0.755 928 L CB -0.380 41.745 42.059 0.110 0.000 0.904 928 L HN 0.405 nan 8.230 nan 0.000 0.435 935 R N 1.275 121.760 120.500 -0.026 0.000 2.075 935 R HA 0.153 4.529 4.340 0.061 0.000 0.232 935 R C 1.977 178.266 176.300 -0.018 0.000 1.126 935 R CA 1.666 57.749 56.100 -0.029 0.000 0.963 935 R CB -0.416 29.857 30.300 -0.044 0.000 0.858 935 R HN 0.526 nan 8.270 nan 0.000 0.435 936 L N 0.984 122.198 121.223 -0.015 0.000 2.083 936 L HA -0.129 4.248 4.340 0.061 0.000 0.209 936 L C 2.418 179.285 176.870 -0.004 0.000 1.083 936 L CA 1.131 55.965 54.840 -0.009 0.000 0.752 936 L CB -0.445 41.610 42.059 -0.007 0.000 0.899 936 L HN 0.198 nan 8.230 nan 0.000 0.433 937 V N -2.999 116.915 119.914 -0.001 0.000 3.141 937 V HA -0.116 4.040 4.120 0.061 0.000 0.265 937 V C 1.960 178.055 176.094 0.001 0.000 1.126 937 V CA 1.054 63.355 62.300 0.002 0.000 1.141 937 V CB -0.843 30.985 31.823 0.007 0.000 0.743 937 V HN 0.397 nan 8.190 nan 0.000 0.492 938 R N 1.031 121.530 120.500 -0.002 0.000 2.334 938 R HA 0.349 4.725 4.340 0.061 0.000 0.220 938 R C 1.131 177.429 176.300 -0.004 0.000 0.917 938 R CA 0.471 56.569 56.100 -0.002 0.000 1.073 938 R CB 0.451 30.748 30.300 -0.005 0.000 1.056 938 R HN 0.635 nan 8.270 nan 0.000 0.506 939 G N -0.447 108.351 108.800 -0.004 0.000 2.702 939 G HA2 0.519 4.516 3.960 0.061 0.000 0.254 939 G HA3 0.519 4.516 3.960 0.061 0.000 0.254 939 G C -0.141 174.757 174.900 -0.003 0.000 1.380 939 G CA -0.350 44.747 45.100 -0.005 0.000 1.042 939 G HN 0.166 nan 8.290 nan 0.000 0.557 940 G N -1.552 107.246 108.800 -0.003 0.000 2.671 940 G HA2 0.403 4.400 3.960 0.061 0.000 0.275 940 G HA3 0.403 4.400 3.960 0.061 0.000 0.275 940 G C 1.404 176.303 174.900 -0.001 0.000 1.368 940 G CA 0.915 46.014 45.100 -0.002 0.000 1.044 940 G HN 1.154 nan 8.290 nan 0.000 0.543 941 S N -1.362 114.337 115.700 -0.001 0.000 2.465 941 S HA -0.046 4.460 4.470 0.061 0.000 0.241 941 S C 2.162 176.762 174.600 -0.001 0.000 1.000 941 S CA 1.461 59.661 58.200 -0.000 0.000 0.964 941 S CB -0.428 62.772 63.200 0.000 0.000 0.763 941 S HN 0.925 nan 8.310 nan 0.000 0.512 942 G N 1.555 110.354 108.800 -0.002 0.000 2.598 942 G HA2 -0.047 3.949 3.960 0.061 0.000 0.215 942 G HA3 -0.047 3.949 3.960 0.061 0.000 0.215 942 G C 1.173 176.072 174.900 -0.003 0.000 1.131 942 G CA 0.223 45.322 45.100 -0.002 0.000 0.785 942 G HN 0.574 nan 8.290 nan 0.000 0.539 943 N N 0.091 118.790 118.700 -0.002 0.000 2.230 943 N HA 0.076 4.853 4.740 0.061 0.000 0.202 943 N C 1.641 177.151 175.510 -0.001 0.000 1.119 943 N CA -0.024 53.024 53.050 -0.003 0.000 0.851 943 N CB 0.448 38.932 38.487 -0.004 0.000 0.990 943 N HN 0.394 nan 8.380 nan 0.000 0.497 944 K N 1.711 122.111 120.400 0.000 0.000 2.000 944 K HA -0.178 4.178 4.320 0.061 0.000 0.218 944 K C 2.004 178.605 176.600 0.002 0.000 1.053 944 K CA 1.523 57.811 56.287 0.001 0.000 0.946 944 K CB 0.087 32.588 32.500 0.001 0.000 0.723 944 K HN -0.040 nan 8.250 nan 0.000 0.446 945 R N 0.025 120.526 120.500 0.001 0.000 2.096 945 R HA -0.107 4.270 4.340 0.061 0.000 0.235 945 R C 2.117 178.418 176.300 0.001 0.000 1.127 945 R CA 1.527 57.628 56.100 0.001 0.000 0.968 945 R CB -0.385 29.916 30.300 0.001 0.000 0.861 945 R HN 0.381 nan 8.270 nan 0.000 0.440 946 A N 0.688 123.508 122.820 -0.000 0.000 1.902 946 A HA -0.158 4.198 4.320 0.061 0.000 0.217 946 A C 2.005 179.589 177.584 0.001 0.000 1.181 946 A CA 1.394 53.430 52.037 -0.001 0.000 0.623 946 A CB -0.691 18.307 19.000 -0.003 0.000 0.818 946 A HN 0.384 nan 8.150 nan 0.000 0.443 947 L N 0.089 121.313 121.223 0.001 0.000 2.042 947 L HA -0.123 4.254 4.340 0.061 0.000 0.210 947 L C 2.195 179.068 176.870 0.006 0.000 1.076 947 L CA 1.772 56.614 54.840 0.003 0.000 0.749 947 L CB -0.465 41.597 42.059 0.004 0.000 0.893 947 L HN 0.454 nan 8.230 nan 0.000 0.432 948 I N -1.040 119.533 120.570 0.005 0.000 2.252 948 I HA -0.254 3.952 4.170 0.061 0.000 0.245 948 I C 2.459 178.580 176.117 0.006 0.000 1.102 948 I CA 1.123 62.427 61.300 0.006 0.000 1.385 948 I CB -0.296 37.707 38.000 0.005 0.000 1.064 948 I HN 0.365 nan 8.210 nan 0.000 0.414 949 Q N 0.522 120.325 119.800 0.005 0.000 2.119 949 Q HA -0.208 4.169 4.340 0.061 0.000 0.201 949 Q C 2.349 178.352 176.000 0.007 0.000 0.972 949 Q CA 1.825 57.631 55.803 0.005 0.000 0.847 949 Q CB -0.755 27.985 28.738 0.003 0.000 0.903 949 Q HN 0.566 nan 8.270 nan 0.000 0.433 950 C N -0.150 119.154 119.300 0.006 0.000 2.413 950 C HA -0.078 4.418 4.460 0.061 0.000 0.276 950 C C 2.663 177.661 174.990 0.012 0.000 1.236 950 C CA 1.362 60.385 59.018 0.008 0.000 1.735 950 C CB -1.404 26.340 27.740 0.007 0.000 2.031 950 C HN 0.635 nan 8.230 nan 0.000 0.474 951 A N 0.132 122.959 122.820 0.012 0.000 1.933 951 A HA -0.206 4.150 4.320 0.061 0.000 0.218 951 A C 2.274 179.865 177.584 0.013 0.000 1.175 951 A CA 2.062 54.107 52.037 0.014 0.000 0.628 951 A CB -0.767 18.241 19.000 0.013 0.000 0.814 951 A HN 0.798 nan 8.150 nan 0.000 0.444 952 K N -0.405 120.001 120.400 0.011 0.000 2.057 952 K HA -0.209 4.147 4.320 0.061 0.000 0.207 952 K C 1.250 177.857 176.600 0.011 0.000 1.049 952 K CA 1.797 58.090 56.287 0.010 0.000 0.931 952 K CB -0.233 32.272 32.500 0.008 0.000 0.714 952 K HN 0.355 nan 8.250 nan 0.000 0.440 953 D N 0.820 121.227 120.400 0.012 0.000 2.144 953 D HA -0.133 4.544 4.640 0.061 0.000 0.200 953 D C 1.963 178.273 176.300 0.017 0.000 0.978 953 D CA 1.085 55.093 54.000 0.013 0.000 0.833 953 D CB -0.113 40.695 40.800 0.013 0.000 0.961 953 D HN 0.313 nan 8.370 nan 0.000 0.470 954 I N 1.111 121.692 120.570 0.019 0.000 2.226 954 I HA -0.247 3.959 4.170 0.061 0.000 0.245 954 I C 2.419 178.549 176.117 0.020 0.000 1.100 954 I CA 0.990 62.304 61.300 0.024 0.000 1.374 954 I CB -0.163 37.853 38.000 0.026 0.000 1.057 954 I HN -0.071 nan 8.210 nan 0.000 0.413 955 A N 0.541 123.371 122.820 0.017 0.000 1.933 955 A HA -0.252 4.104 4.320 0.061 0.000 0.218 955 A C 2.367 179.958 177.584 0.013 0.000 1.175 955 A CA 1.789 53.835 52.037 0.014 0.000 0.628 955 A CB -0.474 18.533 19.000 0.012 0.000 0.814 955 A HN 0.364 nan 8.150 nan 0.000 0.444 956 K N -0.253 120.155 120.400 0.012 0.000 2.057 956 K HA -0.050 4.307 4.320 0.061 0.000 0.206 956 K C 2.098 178.705 176.600 0.011 0.000 1.050 956 K CA 1.188 57.481 56.287 0.010 0.000 0.935 956 K CB -0.314 32.191 32.500 0.009 0.000 0.715 956 K HN 0.347 nan 8.250 nan 0.000 0.439 957 A N 0.876 123.705 122.820 0.015 0.000 1.930 957 A HA -0.144 4.213 4.320 0.061 0.000 0.217 957 A C 2.110 179.704 177.584 0.017 0.000 1.175 957 A CA 1.975 54.022 52.037 0.017 0.000 0.627 957 A CB -0.733 18.282 19.000 0.024 0.000 0.815 957 A HN 0.563 nan 8.150 nan 0.000 0.443 958 S N 0.249 115.959 115.700 0.018 0.000 2.399 958 S HA -0.181 4.326 4.470 0.061 0.000 0.231 958 S C 1.363 175.971 174.600 0.014 0.000 1.022 958 S CA 1.394 59.604 58.200 0.017 0.000 0.983 958 S CB -0.495 62.715 63.200 0.017 0.000 0.803 958 S HN 0.526 nan 8.310 nan 0.000 0.480 959 D N 1.540 121.947 120.400 0.011 0.000 2.178 959 D HA -0.084 4.593 4.640 0.061 0.000 0.202 959 D C 1.951 178.256 176.300 0.008 0.000 0.974 959 D CA 1.298 55.304 54.000 0.009 0.000 0.841 959 D CB -0.343 40.462 40.800 0.008 0.000 0.953 959 D HN 0.759 nan 8.370 nan 0.000 0.478 960 E N 0.654 120.858 120.200 0.007 0.000 2.072 960 E HA -0.119 4.268 4.350 0.061 0.000 0.191 960 E C 2.087 178.690 176.600 0.005 0.000 0.985 960 E CA 0.584 56.986 56.400 0.003 0.000 0.801 960 E CB 0.211 29.912 29.700 0.001 0.000 0.750 960 E HN -0.046 nan 8.360 nan 0.000 0.452 961 V N 0.874 120.794 119.914 0.010 0.000 2.343 961 V HA -0.260 3.896 4.120 0.061 0.000 0.247 961 V C 2.360 178.464 176.094 0.017 0.000 1.051 961 V CA 2.198 64.507 62.300 0.015 0.000 1.036 961 V CB -0.716 31.120 31.823 0.022 0.000 0.654 961 V HN 0.398 nan 8.190 nan 0.000 0.451 962 T N -0.474 114.089 114.554 0.014 0.000 2.777 962 T HA -0.219 4.167 4.350 0.061 0.000 0.266 962 T C 2.042 176.749 174.700 0.012 0.000 1.040 962 T CA 1.769 63.877 62.100 0.013 0.000 1.141 962 T CB -0.257 68.618 68.868 0.011 0.000 0.868 962 T HN 0.416 nan 8.240 nan 0.000 0.444 963 R N 0.607 121.113 120.500 0.010 0.000 2.081 963 R HA -0.014 4.362 4.340 0.061 0.000 0.235 963 R C 2.309 178.615 176.300 0.010 0.000 1.131 963 R CA 1.238 57.343 56.100 0.008 0.000 0.960 963 R CB -0.400 29.903 30.300 0.005 0.000 0.856 963 R HN 0.361 nan 8.270 nan 0.000 0.436 964 L N 0.098 121.326 121.223 0.009 0.000 2.109 964 L HA -0.039 4.337 4.340 0.061 0.000 0.207 964 L C 2.722 179.607 176.870 0.026 0.000 1.086 964 L CA 1.090 55.936 54.840 0.011 0.000 0.760 964 L CB -0.493 41.565 42.059 -0.002 0.000 0.910 964 L HN 0.307 nan 8.230 nan 0.000 0.437 965 A N 0.136 122.974 122.820 0.029 0.000 1.933 965 A HA -0.212 4.145 4.320 0.061 0.000 0.218 965 A C 2.321 179.921 177.584 0.025 0.000 1.175 965 A CA 1.586 53.645 52.037 0.036 0.000 0.628 965 A CB -0.316 18.702 19.000 0.030 0.000 0.814 965 A HN 0.308 nan 8.150 nan 0.000 0.444 966 K N -0.753 119.659 120.400 0.019 0.000 2.097 966 K HA -0.164 4.193 4.320 0.061 0.000 0.205 966 K C 2.096 178.705 176.600 0.016 0.000 1.050 966 K CA 1.444 57.739 56.287 0.014 0.000 0.938 966 K CB -0.045 32.462 32.500 0.011 0.000 0.718 966 K HN 0.504 nan 8.250 nan 0.000 0.442 967 E N 0.975 121.187 120.200 0.020 0.000 2.072 967 E HA -0.122 4.264 4.350 0.061 0.000 0.191 967 E C 1.744 178.363 176.600 0.031 0.000 0.985 967 E CA 1.039 57.453 56.400 0.024 0.000 0.801 967 E CB -0.128 29.586 29.700 0.023 0.000 0.750 967 E HN -0.027 nan 8.360 nan 0.000 0.452 968 V N 0.927 120.866 119.914 0.040 0.000 2.407 968 V HA -0.242 3.914 4.120 0.061 0.000 0.248 968 V C 2.373 178.485 176.094 0.029 0.000 1.055 968 V CA 1.753 64.084 62.300 0.052 0.000 1.049 968 V CB -0.926 30.944 31.823 0.078 0.000 0.662 968 V HN 0.459 nan 8.190 nan 0.000 0.455 969 A N -0.313 122.518 122.820 0.018 0.000 1.933 969 A HA -0.252 4.105 4.320 0.061 0.000 0.218 969 A C 2.351 179.938 177.584 0.004 0.000 1.175 969 A CA 2.052 54.092 52.037 0.006 0.000 0.628 969 A CB -0.468 18.534 19.000 0.004 0.000 0.814 969 A HN 0.518 nan 8.150 nan 0.000 0.444 970 K N -0.336 120.069 120.400 0.009 0.000 2.097 970 K HA -0.188 4.168 4.320 0.061 0.000 0.206 970 K C 1.995 178.597 176.600 0.003 0.000 1.049 970 K CA 1.699 57.989 56.287 0.005 0.000 0.933 970 K CB -0.182 32.324 32.500 0.009 0.000 0.717 970 K HN 0.642 nan 8.250 nan 0.000 0.442 971 Q N -0.274 119.532 119.800 0.010 0.000 2.378 971 Q HA -0.027 4.350 4.340 0.061 0.000 0.205 971 Q C 0.673 176.672 176.000 -0.002 0.000 0.954 971 Q CA 0.050 55.857 55.803 0.006 0.000 0.901 971 Q CB 0.152 28.906 28.738 0.028 0.000 0.981 971 Q HN 0.272 nan 8.270 nan 0.000 0.483 972 C N 2.203 121.502 119.300 -0.003 0.000 2.629 972 C HA 0.093 4.589 4.460 0.061 0.000 0.410 972 C C 2.081 177.061 174.990 -0.016 0.000 1.339 972 C CA 0.303 59.314 59.018 -0.011 0.000 1.810 972 C CB 0.123 27.854 27.740 -0.015 0.000 2.549 972 C HN 0.543 nan 8.230 nan 0.000 0.589 973 T N 0.257 114.800 114.554 -0.019 0.000 3.081 973 T HA 0.045 4.431 4.350 0.061 0.000 0.250 973 T C 0.317 175.005 174.700 -0.019 0.000 1.100 973 T CA 0.260 62.347 62.100 -0.021 0.000 1.038 973 T CB -0.235 68.619 68.868 -0.023 0.000 0.962 973 T HN 0.785 nan 8.240 nan 0.000 0.516 974 D N 1.202 121.589 120.400 -0.021 0.000 2.396 974 D HA 0.270 4.947 4.640 0.061 0.000 0.225 974 D C 0.972 177.260 176.300 -0.019 0.000 1.121 974 D CA -0.351 53.636 54.000 -0.021 0.000 0.853 974 D CB 1.610 42.395 40.800 -0.025 0.000 1.043 974 D HN -0.046 nan 8.370 nan 0.000 0.500 975 K N 3.664 124.055 120.400 -0.016 0.000 2.074 975 K HA -0.193 4.164 4.320 0.061 0.000 0.209 975 K C 1.978 178.569 176.600 -0.014 0.000 1.048 975 K CA 1.309 57.588 56.287 -0.014 0.000 0.926 975 K CB -0.011 32.481 32.500 -0.012 0.000 0.713 975 K HN 0.408 nan 8.250 nan 0.000 0.444 976 R N 0.166 120.657 120.500 -0.015 0.000 2.070 976 R HA -0.109 4.268 4.340 0.061 0.000 0.233 976 R C 1.931 178.220 176.300 -0.019 0.000 1.137 976 R CA 1.731 57.822 56.100 -0.016 0.000 0.945 976 R CB -0.292 29.998 30.300 -0.016 0.000 0.845 976 R HN 0.133 nan 8.270 nan 0.000 0.430 977 I N 1.353 121.908 120.570 -0.024 0.000 2.286 977 I HA -0.253 3.954 4.170 0.061 0.000 0.248 977 I C 2.665 178.767 176.117 -0.026 0.000 1.115 977 I CA 1.346 62.628 61.300 -0.030 0.000 1.392 977 I CB -1.256 36.720 38.000 -0.039 0.000 1.065 977 I HN 0.370 nan 8.210 nan 0.000 0.418 978 R N 0.718 121.205 120.500 -0.021 0.000 2.073 978 R HA -0.158 4.219 4.340 0.061 0.000 0.234 978 R C 2.282 178.575 176.300 -0.012 0.000 1.134 978 R CA 2.194 58.285 56.100 -0.015 0.000 0.952 978 R CB -0.215 30.078 30.300 -0.013 0.000 0.850 978 R HN 0.257 nan 8.270 nan 0.000 0.433 979 T N 0.848 115.395 114.554 -0.012 0.000 2.708 979 T HA -0.098 4.289 4.350 0.061 0.000 0.266 979 T C 1.501 176.196 174.700 -0.010 0.000 1.037 979 T CA 1.799 63.893 62.100 -0.009 0.000 1.146 979 T CB -0.387 68.475 68.868 -0.009 0.000 0.865 979 T HN 0.495 nan 8.240 nan 0.000 0.435 980 N N 0.744 119.437 118.700 -0.013 0.000 2.120 980 N HA -0.086 4.690 4.740 0.061 0.000 0.188 980 N C 1.802 177.304 175.510 -0.014 0.000 1.024 980 N CA 0.771 53.813 53.050 -0.014 0.000 0.852 980 N CB -0.213 38.263 38.487 -0.018 0.000 1.003 980 N HN 0.128 nan 8.380 nan 0.000 0.424 981 L N 1.637 122.850 121.223 -0.017 0.000 2.017 981 L HA -0.075 4.302 4.340 0.061 0.000 0.208 981 L C 1.874 178.740 176.870 -0.006 0.000 1.073 981 L CA 1.396 56.227 54.840 -0.015 0.000 0.745 981 L CB -0.649 41.399 42.059 -0.018 0.000 0.894 981 L HN 0.169 nan 8.230 nan 0.000 0.432 982 L N -0.751 120.470 121.223 -0.005 0.000 2.046 982 L HA -0.248 4.129 4.340 0.061 0.000 0.208 982 L C 2.694 179.564 176.870 -0.001 0.000 1.077 982 L CA 1.708 56.547 54.840 -0.001 0.000 0.747 982 L CB -0.664 41.394 42.059 -0.001 0.000 0.896 982 L HN 0.503 nan 8.230 nan 0.000 0.432 983 Q N -0.164 119.635 119.800 -0.003 0.000 2.030 983 Q HA -0.256 4.121 4.340 0.061 0.000 0.204 983 Q C 2.323 178.322 176.000 -0.001 0.000 0.986 983 Q CA 2.473 58.275 55.803 -0.002 0.000 0.843 983 Q CB -0.161 28.575 28.738 -0.003 0.000 0.904 983 Q HN 0.367 nan 8.270 nan 0.000 0.420 984 V N 0.647 120.560 119.914 -0.002 0.000 2.379 984 V HA -0.200 3.957 4.120 0.061 0.000 0.245 984 V C 2.482 178.577 176.094 0.002 0.000 1.044 984 V CA 1.828 64.127 62.300 -0.001 0.000 1.036 984 V CB -0.418 31.403 31.823 -0.004 0.000 0.664 984 V HN 0.844 nan 8.190 nan 0.000 0.453 985 C N -0.209 119.093 119.300 0.003 0.000 2.450 985 C HA 0.012 4.508 4.460 0.061 0.000 0.279 985 C C 2.374 177.368 174.990 0.007 0.000 1.335 985 C CA 0.669 59.691 59.018 0.007 0.000 1.749 985 C CB -1.260 26.486 27.740 0.010 0.000 1.963 985 C HN 0.591 nan 8.230 nan 0.000 0.501 986 E N 1.068 121.271 120.200 0.005 0.000 2.333 986 E HA -0.115 4.272 4.350 0.061 0.000 0.198 986 E C 2.261 178.865 176.600 0.006 0.000 1.007 986 E CA 0.766 57.169 56.400 0.006 0.000 0.845 986 E CB -0.401 29.302 29.700 0.004 0.000 0.766 986 E HN 0.739 nan 8.360 nan 0.000 0.507 987 R N 0.022 120.525 120.500 0.005 0.000 2.200 987 R HA 0.123 4.499 4.340 0.061 0.000 0.208 987 R C 2.422 178.725 176.300 0.005 0.000 1.033 987 R CA 0.125 56.228 56.100 0.005 0.000 1.000 987 R CB -0.062 30.240 30.300 0.004 0.000 0.906 987 R HN 0.159 nan 8.270 nan 0.000 0.462 988 I N 1.374 121.948 120.570 0.006 0.000 2.194 988 I HA -0.246 3.960 4.170 0.061 0.000 0.246 988 I C -0.864 175.258 176.117 0.008 0.000 1.093 988 I CA 1.553 62.858 61.300 0.007 0.000 1.355 988 I CB -1.135 36.871 38.000 0.010 0.000 1.046 988 I HN 0.061 nan 8.210 nan 0.000 0.413 989 P HA -0.175 nan 4.420 nan 0.000 0.215 989 P C 1.734 179.040 177.300 0.009 0.000 1.157 989 P CA 2.227 65.332 63.100 0.009 0.000 0.868 989 P CB -0.272 31.433 31.700 0.008 0.000 0.788 990 T N -2.548 112.011 114.554 0.009 0.000 2.777 990 T HA -0.105 4.281 4.350 0.061 0.000 0.266 990 T C 1.842 176.549 174.700 0.012 0.000 1.040 990 T CA 1.113 63.220 62.100 0.011 0.000 1.141 990 T CB -1.399 67.476 68.868 0.011 0.000 0.868 990 T HN 0.023 nan 8.240 nan 0.000 0.444 991 I N 2.608 123.183 120.570 0.009 0.000 2.315 991 I HA -0.156 4.051 4.170 0.061 0.000 0.248 991 I C 3.038 179.161 176.117 0.009 0.000 1.117 991 I CA 1.464 62.769 61.300 0.007 0.000 1.404 991 I CB -0.534 37.465 38.000 -0.002 0.000 1.071 991 I HN 0.424 nan 8.210 nan 0.000 0.419 992 S N -0.377 115.329 115.700 0.010 0.000 2.402 992 S HA -0.130 4.376 4.470 0.061 0.000 0.229 992 S C 1.952 176.559 174.600 0.013 0.000 1.021 992 S CA 1.481 59.688 58.200 0.012 0.000 0.974 992 S CB -0.812 62.396 63.200 0.012 0.000 0.800 992 S HN 0.343 nan 8.310 nan 0.000 0.484 993 T N 2.480 117.041 114.554 0.012 0.000 2.777 993 T HA -0.071 4.316 4.350 0.061 0.000 0.266 993 T C 1.974 176.683 174.700 0.015 0.000 1.040 993 T CA 1.535 63.642 62.100 0.013 0.000 1.141 993 T CB -0.391 68.484 68.868 0.012 0.000 0.868 993 T HN 0.510 nan 8.240 nan 0.000 0.444 994 Q N 0.074 119.884 119.800 0.017 0.000 2.170 994 Q HA -0.037 4.340 4.340 0.061 0.000 0.203 994 Q C 2.288 178.301 176.000 0.022 0.000 0.976 994 Q CA 0.860 56.675 55.803 0.021 0.000 0.858 994 Q CB -0.276 28.478 28.738 0.026 0.000 0.907 994 Q HN 0.330 nan 8.270 nan 0.000 0.433 995 L N 1.143 122.377 121.223 0.019 0.000 2.056 995 L HA -0.178 4.199 4.340 0.061 0.000 0.207 995 L C 1.830 178.711 176.870 0.018 0.000 1.078 995 L CA 1.816 56.667 54.840 0.019 0.000 0.749 995 L CB -0.172 41.897 42.059 0.017 0.000 0.901 995 L HN -0.033 nan 8.230 nan 0.000 0.433 996 K N -0.435 119.974 120.400 0.016 0.000 2.057 996 K HA -0.150 4.207 4.320 0.061 0.000 0.207 996 K C 2.090 178.698 176.600 0.014 0.000 1.049 996 K CA 1.900 58.195 56.287 0.014 0.000 0.931 996 K CB -0.315 32.193 32.500 0.012 0.000 0.714 996 K HN 0.381 nan 8.250 nan 0.000 0.440 997 I N 1.101 121.680 120.570 0.015 0.000 2.163 997 I HA -0.285 3.922 4.170 0.061 0.000 0.240 997 I C 2.187 178.314 176.117 0.016 0.000 1.081 997 I CA 1.250 62.559 61.300 0.015 0.000 1.353 997 I CB -0.236 37.773 38.000 0.015 0.000 1.054 997 I HN 0.102 nan 8.210 nan 0.000 0.407 998 L N -0.275 120.960 121.223 0.020 0.000 2.141 998 L HA -0.155 4.222 4.340 0.061 0.000 0.209 998 L C 2.614 179.495 176.870 0.019 0.000 1.094 998 L CA 0.910 55.763 54.840 0.022 0.000 0.763 998 L CB -0.518 41.558 42.059 0.029 0.000 0.908 998 L HN 0.170 nan 8.230 nan 0.000 0.437 999 S N -0.792 114.919 115.700 0.017 0.000 2.383 999 S HA -0.153 4.354 4.470 0.061 0.000 0.227 999 S C 2.028 176.635 174.600 0.012 0.000 1.026 999 S CA 1.713 59.922 58.200 0.015 0.000 0.981 999 S CB -0.205 63.003 63.200 0.014 0.000 0.818 999 S HN 0.439 nan 8.310 nan 0.000 0.472 1000 T N 2.041 116.602 114.554 0.011 0.000 2.746 1000 T HA -0.050 4.336 4.350 0.061 0.000 0.267 1000 T C 1.946 176.652 174.700 0.009 0.000 1.039 1000 T CA 1.146 63.252 62.100 0.009 0.000 1.142 1000 T CB -0.410 68.464 68.868 0.009 0.000 0.866 1000 T HN 0.176 nan 8.240 nan 0.000 0.444 1001 V N 1.782 121.702 119.914 0.011 0.000 2.261 1001 V HA -0.176 3.981 4.120 0.061 0.000 0.246 1001 V C 2.541 178.640 176.094 0.009 0.000 1.047 1001 V CA 1.774 64.080 62.300 0.010 0.000 1.015 1001 V CB -0.552 31.278 31.823 0.012 0.000 0.642 1001 V HN 0.322 nan 8.190 nan 0.000 0.446 1002 K N 1.202 121.609 120.400 0.011 0.000 2.097 1002 K HA -0.100 4.257 4.320 0.061 0.000 0.206 1002 K C 2.006 178.611 176.600 0.008 0.000 1.049 1002 K CA 1.857 58.151 56.287 0.010 0.000 0.933 1002 K CB -0.844 31.664 32.500 0.013 0.000 0.717 1002 K HN 0.384 nan 8.250 nan 0.000 0.442 1003 A N 0.458 123.283 122.820 0.008 0.000 1.883 1003 A HA -0.100 4.257 4.320 0.061 0.000 0.217 1003 A C 1.451 179.038 177.584 0.005 0.000 1.186 1003 A CA 1.912 53.952 52.037 0.006 0.000 0.624 1003 A CB -1.496 17.508 19.000 0.006 0.000 0.822 1003 A HN 0.622 nan 8.150 nan 0.000 0.444 1007 G N 1.988 110.788 108.800 0.001 0.000 2.234 1007 G HA2 -0.287 3.710 3.960 0.061 0.000 0.260 1007 G HA3 -0.287 3.710 3.960 0.061 0.000 0.260 1007 G C 0.385 175.285 174.900 0.001 0.000 0.987 1007 G CA 0.275 45.376 45.100 0.001 0.000 0.625 1007 G HN 0.563 nan 8.290 nan 0.000 0.532 1008 R N 1.759 122.260 120.500 0.002 0.000 2.429 1008 R HA 0.371 4.748 4.340 0.061 0.000 0.302 1008 R C 1.552 177.853 176.300 0.002 0.000 1.268 1008 R CA 0.488 56.589 56.100 0.002 0.000 1.090 1008 R CB 0.045 30.346 30.300 0.002 0.000 1.102 1008 R HN 0.394 nan 8.270 nan 0.000 0.522 1009 T N -2.054 112.500 114.554 0.001 0.000 3.320 1009 T HA -0.096 4.290 4.350 0.061 0.000 0.258 1009 T C 0.983 175.684 174.700 0.001 0.000 1.176 1009 T CA 0.574 62.675 62.100 0.001 0.000 1.037 1009 T CB -0.320 68.549 68.868 0.001 0.000 0.958 1009 T HN 0.509 nan 8.240 nan 0.000 0.545 1010 N N -0.239 118.461 118.700 0.001 0.000 2.235 1010 N HA 0.233 5.009 4.740 0.061 0.000 0.209 1010 N C -0.414 175.097 175.510 0.002 0.000 1.122 1010 N CA -0.411 52.640 53.050 0.001 0.000 0.845 1010 N CB 0.167 38.655 38.487 0.001 0.000 1.004 1010 N HN 0.338 nan 8.380 nan 0.000 0.499 1011 I N 0.557 121.128 120.570 0.002 0.000 2.437 1011 I HA 0.195 4.401 4.170 0.061 0.000 0.298 1011 I C 0.161 176.279 176.117 0.002 0.000 0.984 1011 I CA -0.532 60.769 61.300 0.002 0.000 1.214 1011 I CB 1.610 39.611 38.000 0.003 0.000 1.365 1011 I HN -0.141 nan 8.210 nan 0.000 0.469 1012 S N 4.646 120.347 115.700 0.002 0.000 2.552 1012 S HA -0.000 4.506 4.470 0.061 0.000 0.289 1012 S C 0.870 175.471 174.600 0.002 0.000 1.304 1012 S CA 0.006 58.207 58.200 0.002 0.000 1.063 1012 S CB 0.173 63.374 63.200 0.001 0.000 0.848 1012 S HN 0.698 nan 8.310 nan 0.000 0.499 1013 D N 4.047 124.448 120.400 0.002 0.000 2.144 1013 D HA -0.102 4.575 4.640 0.061 0.000 0.199 1013 D C 1.653 177.954 176.300 0.002 0.000 0.984 1013 D CA 1.563 55.565 54.000 0.002 0.000 0.834 1013 D CB -0.151 40.650 40.800 0.002 0.000 0.955 1013 D HN 0.742 nan 8.370 nan 0.000 0.465 1014 E N 1.020 121.221 120.200 0.001 0.000 2.072 1014 E HA -0.120 4.267 4.350 0.061 0.000 0.191 1014 E C 2.025 178.626 176.600 0.001 0.000 0.985 1014 E CA 0.736 57.137 56.400 0.001 0.000 0.801 1014 E CB -0.110 29.590 29.700 -0.000 0.000 0.750 1014 E HN 0.366 nan 8.360 nan 0.000 0.452 1015 E N 0.077 120.278 120.200 0.002 0.000 2.072 1015 E HA -0.108 4.279 4.350 0.061 0.000 0.191 1015 E C 2.060 178.663 176.600 0.004 0.000 0.985 1015 E CA 1.071 57.472 56.400 0.002 0.000 0.801 1015 E CB 0.046 29.748 29.700 0.003 0.000 0.750 1015 E HN 0.081 nan 8.360 nan 0.000 0.452 1016 S N 0.757 116.459 115.700 0.004 0.000 2.356 1016 S HA -0.191 4.315 4.470 0.061 0.000 0.223 1016 S C 1.890 176.494 174.600 0.007 0.000 1.032 1016 S CA 1.288 59.491 58.200 0.006 0.000 1.005 1016 S CB -0.173 63.030 63.200 0.005 0.000 0.867 1016 S HN 0.198 nan 8.310 nan 0.000 0.449 1017 E N 1.498 121.701 120.200 0.006 0.000 2.077 1017 E HA -0.132 4.255 4.350 0.061 0.000 0.193 1017 E C 2.082 178.687 176.600 0.007 0.000 0.989 1017 E CA 1.281 57.685 56.400 0.007 0.000 0.800 1017 E CB -0.257 29.445 29.700 0.005 0.000 0.746 1017 E HN 0.261 nan 8.360 nan 0.000 0.452 1018 Q N -0.242 119.560 119.800 0.004 0.000 2.167 1018 Q HA 0.020 4.397 4.340 0.061 0.000 0.202 1018 Q C 2.100 178.105 176.000 0.008 0.000 0.970 1018 Q CA 1.359 57.163 55.803 0.003 0.000 0.855 1018 Q CB -0.500 28.237 28.738 -0.001 0.000 0.911 1018 Q HN 0.394 nan 8.270 nan 0.000 0.438 1019 A N 0.327 123.153 122.820 0.010 0.000 1.898 1019 A HA -0.137 4.220 4.320 0.061 0.000 0.216 1019 A C 2.332 179.927 177.584 0.020 0.000 1.181 1019 A CA 1.888 53.933 52.037 0.014 0.000 0.620 1019 A CB -0.738 18.269 19.000 0.012 0.000 0.819 1019 A HN 0.356 nan 8.150 nan 0.000 0.442 1020 T N 0.307 114.872 114.554 0.018 0.000 2.746 1020 T HA -0.055 4.331 4.350 0.061 0.000 0.267 1020 T C 1.040 175.758 174.700 0.031 0.000 1.039 1020 T CA 0.911 63.025 62.100 0.023 0.000 1.142 1020 T CB -0.211 68.668 68.868 0.018 0.000 0.866 1020 T HN 0.522 nan 8.240 nan 0.000 0.444 1024 V N 0.463 120.417 119.914 0.067 0.000 2.295 1024 V HA -0.300 3.856 4.120 0.061 0.000 0.246 1024 V C 2.381 178.523 176.094 0.080 0.000 1.049 1024 V CA 2.579 64.918 62.300 0.065 0.000 1.024 1024 V CB -0.764 31.097 31.823 0.064 0.000 0.648 1024 V HN 0.750 nan 8.190 nan 0.000 0.447 1025 H N 0.744 119.824 119.070 0.016 0.000 2.352 1025 H HA -0.180 4.383 4.556 0.013 0.000 0.299 1025 H C 2.322 177.660 175.328 0.017 0.000 1.097 1025 H CA 2.184 58.241 56.048 0.015 0.000 1.311 1025 H CB -0.236 29.533 29.762 0.013 0.000 1.377 1025 H HN 0.425 nan 8.280 nan 0.000 0.504 1026 N N 0.398 119.109 118.700 0.018 0.000 2.142 1026 N HA -0.142 4.634 4.740 0.061 0.000 0.186 1026 N C 1.996 177.476 175.510 -0.050 0.000 1.023 1026 N CA 1.314 54.343 53.050 -0.034 0.000 0.852 1026 N CB -0.304 38.202 38.487 0.031 0.000 0.998 1026 N HN 0.484 nan 8.380 nan 0.000 0.424 1027 A N 0.947 123.757 122.820 -0.016 0.000 1.902 1027 A HA -0.165 4.192 4.320 0.061 0.000 0.217 1027 A C 2.236 179.805 177.584 -0.025 0.000 1.181 1027 A CA 1.385 53.418 52.037 -0.005 0.000 0.623 1027 A CB -0.676 18.334 19.000 0.017 0.000 0.818 1027 A HN 0.510 nan 8.150 nan 0.000 0.443 1028 Q N -0.585 119.184 119.800 -0.052 0.000 2.084 1028 Q HA -0.189 4.188 4.340 0.061 0.000 0.202 1028 Q C 1.921 177.864 176.000 -0.095 0.000 0.978 1028 Q CA 1.657 57.422 55.803 -0.063 0.000 0.844 1028 Q CB -0.231 28.465 28.738 -0.070 0.000 0.898 1028 Q HN 0.681 nan 8.270 nan 0.000 0.426 1029 N N 0.144 118.743 118.700 -0.169 0.000 2.188 1029 N HA -0.072 4.705 4.740 0.061 0.000 0.184 1029 N C 0.495 175.964 175.510 -0.068 0.000 1.018 1029 N CA 0.369 53.331 53.050 -0.145 0.000 0.858 1029 N CB -0.139 38.223 38.487 -0.207 0.000 0.989 1029 N HN 0.086 nan 8.380 nan 0.000 0.426 1033 S N 0.704 116.399 115.700 -0.008 0.000 2.368 1033 S HA -0.075 4.431 4.470 0.061 0.000 0.224 1033 S C 1.887 176.491 174.600 0.008 0.000 1.029 1033 S CA 1.476 59.675 58.200 -0.002 0.000 0.988 1033 S CB 0.041 63.238 63.200 -0.005 0.000 0.838 1033 S HN 0.139 nan 8.310 nan 0.000 0.462 1034 V N 2.144 122.066 119.914 0.013 0.000 2.358 1034 V HA -0.147 4.009 4.120 0.061 0.000 0.246 1034 V C 2.388 178.501 176.094 0.032 0.000 1.047 1034 V CA 1.691 64.006 62.300 0.025 0.000 1.035 1034 V CB -0.523 31.318 31.823 0.030 0.000 0.658 1034 V HN 0.447 nan 8.190 nan 0.000 0.452 1035 K N 0.419 120.835 120.400 0.027 0.000 2.063 1035 K HA -0.286 4.071 4.320 0.061 0.000 0.208 1035 K C 2.150 178.766 176.600 0.027 0.000 1.048 1035 K CA 2.164 58.471 56.287 0.032 0.000 0.928 1035 K CB -0.115 32.398 32.500 0.021 0.000 0.713 1035 K HN 0.420 nan 8.250 nan 0.000 0.442 1036 E N 0.066 120.274 120.200 0.014 0.000 2.150 1036 E HA -0.099 4.288 4.350 0.061 0.000 0.193 1036 E C 1.589 178.188 176.600 -0.001 0.000 0.985 1036 E CA 1.779 58.181 56.400 0.003 0.000 0.814 1036 E CB -0.211 29.488 29.700 -0.002 0.000 0.752 1036 E HN 0.309 nan 8.360 nan 0.000 0.466 1037 T N -0.282 114.277 114.554 0.009 0.000 2.777 1037 T HA -0.099 4.288 4.350 0.061 0.000 0.266 1037 T C 1.833 176.544 174.700 0.019 0.000 1.040 1037 T CA 1.260 63.367 62.100 0.011 0.000 1.141 1037 T CB -0.277 68.605 68.868 0.022 0.000 0.868 1037 T HN 0.010 nan 8.240 nan 0.000 0.444 1038 V N 1.524 121.465 119.914 0.044 0.000 2.295 1038 V HA -0.195 3.962 4.120 0.061 0.000 0.246 1038 V C 2.651 178.714 176.094 -0.052 0.000 1.049 1038 V CA 1.680 64.029 62.300 0.081 0.000 1.024 1038 V CB -0.523 31.380 31.823 0.133 0.000 0.648 1038 V HN 0.390 nan 8.190 nan 0.000 0.447 1039 R N -0.153 120.323 120.500 -0.041 0.000 2.083 1039 R HA -0.190 4.187 4.340 0.061 0.000 0.237 1039 R C 2.282 178.475 176.300 -0.179 0.000 1.137 1039 R CA 1.906 57.950 56.100 -0.094 0.000 0.951 1039 R CB -0.356 29.929 30.300 -0.025 0.000 0.851 1039 R HN 0.633 nan 8.270 nan 0.000 0.434 1040 E N 0.243 120.371 120.200 -0.120 0.000 2.152 1040 E HA -0.114 4.273 4.350 0.061 0.000 0.192 1040 E C 2.000 178.496 176.600 -0.173 0.000 0.983 1040 E CA 0.884 57.209 56.400 -0.125 0.000 0.818 1040 E CB -0.033 29.627 29.700 -0.067 0.000 0.758 1040 E HN 0.353 nan 8.360 nan 0.000 0.467 1041 A N 1.786 124.509 122.820 -0.161 0.000 1.930 1041 A HA -0.211 4.146 4.320 0.061 0.000 0.217 1041 A C 2.153 179.476 177.584 -0.436 0.000 1.175 1041 A CA 1.208 53.172 52.037 -0.122 0.000 0.627 1041 A CB -0.280 18.782 19.000 0.103 0.000 0.815 1041 A HN 0.120 nan 8.150 nan 0.000 0.443 1042 E N 0.487 120.088 120.200 -0.999 0.000 2.051 1042 E HA -0.153 4.234 4.350 0.061 0.000 0.192 1042 E C 2.184 178.210 176.600 -0.955 0.000 0.991 1042 E CA 1.360 56.620 56.400 -1.900 0.000 0.799 1042 E CB -0.318 28.160 29.700 -2.038 0.000 0.748 1042 E HN 0.456 nan 8.360 nan 0.000 0.449 1043 A N 1.101 123.601 122.820 -0.534 0.000 1.930 1043 A HA -0.003 4.354 4.320 0.061 0.000 0.217 1043 A C 2.384 179.830 177.584 -0.229 0.000 1.175 1043 A CA 1.827 53.683 52.037 -0.302 0.000 0.627 1043 A CB -0.552 18.335 19.000 -0.189 0.000 0.815 1043 A HN 0.348 nan 8.150 nan 0.000 0.443 1044 A N -0.599 122.092 122.820 -0.216 0.000 2.015 1044 A HA -0.008 4.349 4.320 0.061 0.000 0.219 1044 A C 2.258 179.786 177.584 -0.095 0.000 1.163 1044 A CA 1.721 53.685 52.037 -0.122 0.000 0.646 1044 A CB -0.643 18.307 19.000 -0.084 0.000 0.806 1044 A HN 0.415 nan 8.150 nan 0.000 0.448 1045 S N -0.382 115.233 115.700 -0.142 0.000 2.507 1045 S HA 0.040 4.547 4.470 0.061 0.000 0.235 1045 S C 1.463 176.050 174.600 -0.022 0.000 0.988 1045 S CA 0.865 59.050 58.200 -0.025 0.000 0.944 1045 S CB -0.354 62.898 63.200 0.086 0.000 0.762 1045 S HN 0.591 nan 8.310 nan 0.000 0.526 1046 I N 0.409 120.930 120.570 -0.081 0.000 2.852 1046 I HA 0.034 4.241 4.170 0.061 0.000 0.264 1046 I C 0.518 176.621 176.117 -0.025 0.000 1.179 1046 I CA 0.682 61.956 61.300 -0.042 0.000 1.480 1046 I CB 0.057 38.019 38.000 -0.063 0.000 1.111 1046 I HN -0.005 nan 8.210 nan 0.000 0.441 1047 K N 3.493 123.872 120.400 -0.035 0.000 2.518 1047 K HA 0.357 4.714 4.320 0.061 0.000 0.244 1047 K C -0.377 176.212 176.600 -0.017 0.000 1.232 1047 K CA -0.002 56.269 56.287 -0.026 0.000 1.189 1047 K CB -0.117 32.363 32.500 -0.034 0.000 1.737 1047 K HN 0.337 nan 8.250 nan 0.000 0.333 1048 I N -2.752 117.812 120.570 -0.009 0.000 3.042 1048 I HA 0.442 4.649 4.170 0.061 0.000 0.310 1048 I C 0.455 176.558 176.117 -0.022 0.000 1.117 1048 I CA -1.391 59.903 61.300 -0.010 0.000 1.003 1048 I CB 2.062 40.070 38.000 0.012 0.000 1.228 1048 I HN 0.187 nan 8.210 nan 0.000 0.443 1049 R N 0.725 121.197 120.500 -0.046 0.000 2.468 1049 R HA 0.311 4.687 4.340 0.061 0.000 0.280 1049 R C -0.055 176.189 176.300 -0.092 0.000 0.963 1049 R CA 0.047 56.112 56.100 -0.059 0.000 1.083 1049 R CB -0.285 29.976 30.300 -0.065 0.000 1.200 1049 R HN 0.847 nan 8.270 nan 0.000 0.541 1050 T N -1.993 112.499 114.554 -0.103 0.000 2.883 1050 T HA 0.344 4.731 4.350 0.061 0.000 0.284 1050 T C -0.415 174.300 174.700 0.025 0.000 1.041 1050 T CA -0.850 61.155 62.100 -0.159 0.000 1.007 1050 T CB 1.581 70.161 68.868 -0.479 0.000 1.220 1050 T HN 0.226 nan 8.240 nan 0.000 0.552 1051 D N -0.161 120.333 120.400 0.157 0.000 2.398 1051 D HA 0.476 5.152 4.640 0.061 0.000 0.247 1051 D C 1.544 177.987 176.300 0.238 0.000 1.227 1051 D CA -0.314 53.803 54.000 0.195 0.000 0.980 1051 D CB 0.318 41.239 40.800 0.203 0.000 1.106 1051 D HN 0.664 nan 8.370 nan 0.000 0.493 1052 A N 0.364 123.276 122.820 0.154 0.000 2.076 1052 A HA 0.019 4.376 4.320 0.061 0.000 0.220 1052 A C 2.078 179.728 177.584 0.111 0.000 1.160 1052 A CA 1.499 53.615 52.037 0.132 0.000 0.653 1052 A CB -1.385 17.675 19.000 0.101 0.000 0.801 1052 A HN 0.704 nan 8.150 nan 0.000 0.455 1053 G N -2.131 106.715 108.800 0.078 0.000 2.679 1053 G HA2 0.013 4.010 3.960 0.061 0.000 0.212 1053 G HA3 0.013 4.010 3.960 0.061 0.000 0.212 1053 G C 0.915 175.711 174.900 -0.174 0.000 1.137 1053 G CA 0.481 45.536 45.100 -0.075 0.000 0.787 1053 G HN 0.475 nan 8.290 nan 0.000 0.534 1054 F N 0.113 120.068 119.950 0.008 0.000 2.797 1054 F HA 0.315 4.878 4.527 0.061 0.000 0.302 1054 F C 1.491 177.294 175.800 0.005 0.000 1.130 1054 F CA 0.392 58.395 58.000 0.005 0.000 1.387 1054 F CB 0.552 39.556 39.000 0.007 0.000 1.107 1054 F HN 0.033 nan 8.300 nan 0.000 0.577 1055 T N -1.041 113.597 114.554 0.140 0.000 2.626 1055 T HA 0.527 4.913 4.350 0.061 0.000 0.279 1055 T C -0.545 174.163 174.700 0.013 0.000 0.983 1055 T CA -0.665 61.492 62.100 0.095 0.000 1.059 1055 T CB 0.411 69.362 68.868 0.138 0.000 1.396 1055 T HN -0.214 nan 8.240 nan 0.000 0.519 1056 L N 2.142 123.352 121.223 -0.023 0.000 2.485 1056 L HA 0.363 4.740 4.340 0.061 0.000 0.275 1056 L C 0.944 177.609 176.870 -0.340 0.000 1.207 1056 L CA -0.166 54.528 54.840 -0.243 0.000 0.855 1056 L CB 0.167 41.977 42.059 -0.415 0.000 1.114 1056 L HN 0.537 nan 8.230 nan 0.000 0.485 1057 R N 2.284 122.546 120.500 -0.396 0.000 2.267 1057 R HA 0.135 4.512 4.340 0.061 0.000 0.319 1057 R C -1.523 174.502 176.300 -0.460 0.000 1.067 1057 R CA -0.146 55.792 56.100 -0.271 0.000 0.936 1057 R CB 0.404 30.605 30.300 -0.165 0.000 1.006 1057 R HN 0.464 nan 8.270 nan 0.000 0.452 1058 W N 5.192 126.466 121.300 -0.043 0.000 2.443 1058 W HA 0.377 5.073 4.660 0.059 0.000 0.303 1058 W C -1.158 175.491 176.519 0.217 0.000 0.991 1058 W CA -0.650 56.647 57.345 -0.080 0.000 1.522 1058 W CB 1.612 30.866 29.460 -0.342 0.000 1.315 1058 W HN 0.141 nan 8.180 nan 0.000 0.419 1059 V N 4.464 124.690 119.914 0.521 0.000 2.531 1059 V HA 0.442 4.599 4.120 0.061 0.000 0.301 1059 V C 0.268 176.614 176.094 0.419 0.000 1.034 1059 V CA -1.374 61.174 62.300 0.413 0.000 0.865 1059 V CB 1.402 33.343 31.823 0.196 0.000 0.995 1059 V HN 0.208 nan 8.190 nan 0.000 0.424 1060 R N 3.249 123.872 120.500 0.205 0.000 2.570 1060 R HA 0.191 4.567 4.340 0.061 0.000 0.277 1060 R C 0.143 176.406 176.300 -0.061 0.000 1.039 1060 R CA 0.078 56.093 56.100 -0.142 0.000 1.065 1060 R CB 0.352 30.497 30.300 -0.259 0.000 0.964 1060 R HN 0.751 nan 8.270 nan 0.000 0.428 1061 K N 0.000 120.332 120.400 -0.113 0.000 2.780 1061 K HA 0.000 4.357 4.320 0.061 0.000 0.191 1061 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 1061 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 1061 K HN 0.000 nan 8.250 nan 0.000 0.543