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 3kck_1_A DATA FIRST_RESID 842 DATA SEQUENCE TQFEERHLKF LQQLGKGXXG SVEMCRYDPL QDNTGEVVAV KKLQHSTEEH DATA SEQUENCE LRDFEREIEI LKSLQHDNIV KYKGVCYSAG RRNLKLIMEY LPYGSLRDYL DATA SEQUENCE QKHKERIDHI KLLQYTSQIC KGMEYLGTKR YIHRDLATRN ILVENENRVK DATA SEQUENCE IGDFGLTKVL PQDKEXXKVK EPGESPIFWY APESLTESKF SVASDVWSFG DATA SEQUENCE VVLYELFTYI EKSKSPPAEF MRMIGNDKQG QMIVFHLIEL LKNNGRLPRP DATA SEQUENCE DGCPDEIYMI MTECWNNNVN QRPSFRDLAL RVDQIRDNM 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 842 T HA 0.000 nan 4.350 nan 0.000 0.228 842 T C 0.000 174.633 174.700 -0.112 0.000 1.109 842 T CA 0.000 62.065 62.100 -0.059 0.000 1.349 842 T CB 0.000 68.803 68.868 -0.108 0.000 0.612 843 Q N 1.888 121.619 119.800 -0.116 0.000 2.222 843 Q HA 0.531 4.931 4.340 0.099 0.000 0.252 843 Q C -1.052 174.802 176.000 -0.242 0.000 0.926 843 Q CA -0.246 55.526 55.803 -0.051 0.000 0.899 843 Q CB 1.172 29.943 28.738 0.056 0.000 1.250 843 Q HN 0.584 nan 8.270 nan 0.000 0.441 844 F N 1.201 121.100 119.950 -0.085 0.000 2.361 844 F HA 0.250 4.816 4.527 0.066 0.000 0.364 844 F C 0.442 176.265 175.800 0.039 0.000 1.117 844 F CA -0.603 57.245 58.000 -0.255 0.000 1.071 844 F CB 1.197 39.911 39.000 -0.477 0.000 1.188 844 F HN 0.288 nan 8.300 nan 0.000 0.464 845 E N 2.724 123.172 120.200 0.414 0.000 2.227 845 E HA 0.107 4.516 4.350 0.099 0.000 0.282 845 E C 0.701 177.480 176.600 0.299 0.000 1.015 845 E CA -0.524 56.053 56.400 0.295 0.000 0.823 845 E CB 1.502 31.326 29.700 0.207 0.000 1.081 845 E HN 0.538 nan 8.360 nan 0.000 0.396 846 E N 3.230 123.526 120.200 0.160 0.000 2.160 846 E HA -0.216 4.194 4.350 0.099 0.000 0.195 846 E C 1.805 178.456 176.600 0.086 0.000 0.991 846 E CA 1.117 57.596 56.400 0.131 0.000 0.810 846 E CB 0.113 29.860 29.700 0.078 0.000 0.742 846 E HN 0.535 nan 8.360 nan 0.000 0.466 847 R N -0.974 119.506 120.500 -0.034 0.000 2.237 847 R HA -0.079 4.321 4.340 0.099 0.000 0.219 847 R C 1.226 177.479 176.300 -0.078 0.000 1.080 847 R CA 1.430 57.464 56.100 -0.110 0.000 0.995 847 R CB -0.524 29.631 30.300 -0.241 0.000 0.875 847 R HN 0.315 nan 8.270 nan 0.000 0.462 848 H N -0.234 118.878 119.070 0.069 0.000 2.622 848 H HA 0.287 4.907 4.556 0.108 0.000 0.269 848 H C 0.006 175.340 175.328 0.010 0.000 0.977 848 H CA -0.551 55.461 56.048 -0.060 0.000 1.179 848 H CB 0.587 30.184 29.762 -0.275 0.000 1.458 848 H HN -0.014 nan 8.280 nan 0.000 0.531 849 L N 2.620 124.018 121.223 0.292 0.000 2.312 849 L HA 0.168 4.568 4.340 0.099 0.000 0.287 849 L C -0.310 176.663 176.870 0.172 0.000 1.091 849 L CA -0.141 54.874 54.840 0.291 0.000 0.846 849 L CB 0.603 42.825 42.059 0.272 0.000 1.219 849 L HN 0.059 nan 8.230 nan 0.000 0.439 850 K N 3.896 124.372 120.400 0.128 0.000 2.248 850 K HA 0.215 4.594 4.320 0.099 0.000 0.281 850 K C -0.340 176.324 176.600 0.107 0.000 1.054 850 K CA -0.584 55.766 56.287 0.104 0.000 0.903 850 K CB 1.135 33.667 32.500 0.054 0.000 1.077 850 K HN 0.213 nan 8.250 nan 0.000 0.474 851 F N 4.057 124.010 119.950 0.006 0.000 2.572 851 F HA -0.031 4.557 4.527 0.102 0.000 0.370 851 F C 0.299 176.084 175.800 -0.025 0.000 1.103 851 F CA 0.456 58.450 58.000 -0.011 0.000 1.286 851 F CB 0.381 39.375 39.000 -0.011 0.000 1.105 851 F HN 0.482 nan 8.300 nan 0.000 0.583 852 L N 2.532 123.208 121.223 -0.912 0.000 2.641 852 L HA 0.314 4.714 4.340 0.099 0.000 0.207 852 L C -0.129 176.134 176.870 -1.011 0.000 1.049 852 L CA -0.037 54.373 54.840 -0.717 0.000 0.866 852 L CB 0.088 41.898 42.059 -0.415 0.000 1.264 852 L HN 0.588 nan 8.230 nan 0.000 0.483 853 Q N 0.135 119.170 119.800 -1.275 0.000 2.503 853 Q HA 0.164 4.564 4.340 0.099 0.000 0.268 853 Q C -1.653 174.124 176.000 -0.372 0.000 0.982 853 Q CA -0.409 54.978 55.803 -0.694 0.000 0.907 853 Q CB 2.530 31.064 28.738 -0.341 0.000 1.467 853 Q HN -0.001 nan 8.270 nan 0.000 0.394 854 Q N 3.032 122.868 119.800 0.059 0.000 2.314 854 Q HA 0.197 4.596 4.340 0.099 0.000 0.258 854 Q C -0.202 175.833 176.000 0.058 0.000 0.954 854 Q CA 0.278 56.177 55.803 0.161 0.000 0.890 854 Q CB 0.806 29.670 28.738 0.209 0.000 1.210 854 Q HN 0.772 nan 8.270 nan 0.000 0.410 855 L N 2.071 123.327 121.223 0.056 0.000 2.577 855 L HA 0.428 4.827 4.340 0.099 0.000 0.225 855 L C 0.726 177.624 176.870 0.046 0.000 1.053 855 L CA 0.377 55.248 54.840 0.051 0.000 0.866 855 L CB 0.971 43.072 42.059 0.070 0.000 1.132 855 L HN 0.761 nan 8.230 nan 0.000 0.486 856 G N 0.090 108.912 108.800 0.038 0.000 2.596 856 G HA2 0.375 4.395 3.960 0.099 0.000 0.296 856 G HA3 0.375 4.395 3.960 0.099 0.000 0.296 856 G C -1.807 173.096 174.900 0.005 0.000 1.513 856 G CA -0.627 44.486 45.100 0.021 0.000 0.851 856 G HN -0.285 nan 8.290 nan 0.000 0.548 857 K N 0.487 120.882 120.400 -0.007 0.000 2.328 857 K HA 0.721 5.101 4.320 0.099 0.000 0.246 857 K C 0.694 177.276 176.600 -0.030 0.000 0.955 857 K CA -0.493 55.776 56.287 -0.030 0.000 0.817 857 K CB 2.491 34.970 32.500 -0.034 0.000 1.208 857 K HN 0.788 nan 8.250 nan 0.000 0.432 862 S N -1.194 114.415 115.700 -0.152 0.000 2.536 862 S HA 0.696 5.226 4.470 0.099 0.000 0.271 862 S C -1.294 173.280 174.600 -0.045 0.000 1.134 862 S CA -0.546 57.603 58.200 -0.084 0.000 0.897 862 S CB 1.774 64.924 63.200 -0.082 0.000 1.094 862 S HN 1.292 nan 8.310 nan 0.000 0.473 863 V N 2.682 122.594 119.914 -0.003 0.000 2.459 863 V HA 0.621 4.801 4.120 0.099 0.000 0.295 863 V C -0.327 175.797 176.094 0.051 0.000 1.029 863 V CA -0.519 61.796 62.300 0.025 0.000 0.874 863 V CB 1.207 33.052 31.823 0.036 0.000 0.985 863 V HN 0.995 nan 8.190 nan 0.000 0.438 864 E N 3.769 124.003 120.200 0.056 0.000 2.312 864 E HA 0.528 4.938 4.350 0.099 0.000 0.267 864 E C -0.844 175.734 176.600 -0.037 0.000 0.894 864 E CA -0.930 55.505 56.400 0.059 0.000 0.773 864 E CB 2.924 32.746 29.700 0.202 0.000 1.241 864 E HN 0.663 nan 8.360 nan 0.000 0.432 865 M N 2.483 121.982 119.600 -0.169 0.000 2.120 865 M HA 0.329 4.869 4.480 0.099 0.000 0.354 865 M C -1.390 174.730 176.300 -0.300 0.000 1.287 865 M CA -0.072 55.052 55.300 -0.293 0.000 1.103 865 M CB 0.160 32.479 32.600 -0.469 0.000 1.623 865 M HN 0.608 nan 8.290 nan 0.000 0.471 866 C N 3.598 122.783 119.300 -0.192 0.000 2.848 866 C HA 0.623 5.143 4.460 0.099 0.000 0.317 866 C C -0.174 174.773 174.990 -0.073 0.000 1.260 866 C CA -0.956 57.994 59.018 -0.112 0.000 1.656 866 C CB 2.178 29.924 27.740 0.010 0.000 2.174 866 C HN 0.912 nan 8.230 nan 0.000 0.479 867 R N 0.754 121.241 120.500 -0.022 0.000 2.255 867 R HA 0.331 4.731 4.340 0.099 0.000 0.326 867 R C -1.543 174.837 176.300 0.134 0.000 0.986 867 R CA -0.322 55.795 56.100 0.028 0.000 0.847 867 R CB 0.468 30.760 30.300 -0.014 0.000 1.111 867 R HN 0.789 nan 8.270 nan 0.000 0.452 868 Y N 3.871 124.205 120.300 0.057 0.000 2.539 868 Y HA 0.117 4.679 4.550 0.021 0.000 0.352 868 Y C -0.670 175.265 175.900 0.059 0.000 1.004 868 Y CA -0.294 57.876 58.100 0.117 0.000 1.278 868 Y CB 0.635 39.240 38.460 0.240 0.000 1.136 868 Y HN 0.585 nan 8.280 nan 0.000 0.528 869 D N 8.446 128.602 120.400 -0.406 0.000 2.607 869 D HA 0.283 4.982 4.640 0.099 0.000 0.318 869 D C -2.021 173.956 176.300 -0.537 0.000 1.212 869 D CA -2.025 51.776 54.000 -0.331 0.000 0.861 869 D CB 0.892 41.604 40.800 -0.147 0.000 1.064 869 D HN 0.297 nan 8.370 nan 0.000 0.500 870 P HA -0.086 nan 4.420 nan 0.000 0.225 870 P C 1.338 178.242 177.300 -0.660 0.000 1.156 870 P CA 0.144 62.591 63.100 -1.089 0.000 0.787 870 P CB 0.538 31.782 31.700 -0.758 0.000 0.802 871 L N -0.579 120.424 121.223 -0.366 0.000 2.395 871 L HA 0.036 4.435 4.340 0.099 0.000 0.218 871 L C 1.358 178.128 176.870 -0.166 0.000 1.130 871 L CA 1.286 55.998 54.840 -0.213 0.000 0.826 871 L CB -1.716 40.260 42.059 -0.138 0.000 0.941 871 L HN 0.180 nan 8.230 nan 0.000 0.451 872 Q N -0.247 119.442 119.800 -0.185 0.000 2.460 872 Q HA -0.230 4.169 4.340 0.099 0.000 0.248 872 Q C 0.133 176.095 176.000 -0.063 0.000 0.847 872 Q CA 0.986 56.728 55.803 -0.102 0.000 1.214 872 Q CB -1.388 27.315 28.738 -0.058 0.000 1.523 872 Q HN 0.709 nan 8.270 nan 0.000 0.602 873 D N -1.207 119.151 120.400 -0.070 0.000 2.501 873 D HA 0.098 4.798 4.640 0.099 0.000 0.224 873 D C 0.198 176.473 176.300 -0.042 0.000 1.202 873 D CA -0.278 53.694 54.000 -0.047 0.000 0.829 873 D CB 0.098 40.871 40.800 -0.045 0.000 1.023 873 D HN 0.212 nan 8.370 nan 0.000 0.499 874 N N 0.131 118.802 118.700 -0.049 0.000 2.741 874 N HA -0.169 4.631 4.740 0.099 0.000 0.250 874 N C 0.495 175.984 175.510 -0.035 0.000 1.115 874 N CA 1.461 54.487 53.050 -0.039 0.000 0.724 874 N CB -1.882 36.589 38.487 -0.028 0.000 1.090 874 N HN 0.611 nan 8.380 nan 0.000 0.558 875 T N -3.607 110.923 114.554 -0.040 0.000 3.069 875 T HA 0.331 4.741 4.350 0.099 0.000 0.252 875 T C 1.075 175.761 174.700 -0.023 0.000 1.053 875 T CA 0.287 62.370 62.100 -0.028 0.000 0.964 875 T CB 0.633 69.484 68.868 -0.029 0.000 1.005 875 T HN 0.335 nan 8.240 nan 0.000 0.532 876 G N 0.706 109.486 108.800 -0.033 0.000 2.572 876 G HA2 0.389 4.409 3.960 0.099 0.000 0.261 876 G HA3 0.389 4.409 3.960 0.099 0.000 0.261 876 G C -0.549 174.374 174.900 0.038 0.000 1.197 876 G CA -0.714 44.380 45.100 -0.011 0.000 0.870 876 G HN 0.520 nan 8.290 nan 0.000 0.548 877 E N -0.664 119.593 120.200 0.095 0.000 2.414 877 E HA 0.169 4.579 4.350 0.099 0.000 0.263 877 E C -0.206 176.455 176.600 0.101 0.000 1.000 877 E CA -0.388 56.078 56.400 0.110 0.000 0.914 877 E CB 0.661 30.453 29.700 0.153 0.000 0.948 877 E HN 0.082 nan 8.360 nan 0.000 0.444 878 V N 5.890 125.838 119.914 0.057 0.000 2.461 878 V HA 0.208 4.388 4.120 0.099 0.000 0.275 878 V C 0.168 176.281 176.094 0.032 0.000 1.047 878 V CA -0.240 62.055 62.300 -0.008 0.000 0.955 878 V CB 0.757 32.520 31.823 -0.099 0.000 0.988 878 V HN 0.520 nan 8.190 nan 0.000 0.471 879 V N 2.445 122.354 119.914 -0.009 0.000 3.040 879 V HA 1.019 5.198 4.120 0.099 0.000 0.312 879 V C -0.073 176.012 176.094 -0.015 0.000 1.115 879 V CA -1.040 61.269 62.300 0.015 0.000 0.998 879 V CB 1.884 33.680 31.823 -0.045 0.000 1.042 879 V HN 0.946 nan 8.190 nan 0.000 0.433 880 A N 1.898 124.744 122.820 0.042 0.000 2.306 880 A HA 0.880 5.260 4.320 0.099 0.000 0.314 880 A C -0.567 177.004 177.584 -0.022 0.000 1.164 880 A CA -0.646 51.419 52.037 0.047 0.000 0.822 880 A CB 1.320 20.406 19.000 0.144 0.000 1.130 880 A HN 1.418 nan 8.150 nan 0.000 0.496 881 V N 2.577 122.485 119.914 -0.010 0.000 2.577 881 V HA 0.446 4.625 4.120 0.099 0.000 0.303 881 V C -0.148 175.958 176.094 0.019 0.000 1.042 881 V CA -0.687 61.600 62.300 -0.022 0.000 0.872 881 V CB 1.751 33.563 31.823 -0.019 0.000 0.998 881 V HN 0.962 nan 8.190 nan 0.000 0.423 882 K N 5.413 125.842 120.400 0.048 0.000 2.221 882 K HA 0.731 5.111 4.320 0.099 0.000 0.258 882 K C -0.842 175.783 176.600 0.040 0.000 0.944 882 K CA -0.698 55.617 56.287 0.048 0.000 0.823 882 K CB 1.647 34.209 32.500 0.104 0.000 1.113 882 K HN 0.828 nan 8.250 nan 0.000 0.431 883 K N 3.523 123.850 120.400 -0.121 0.000 2.480 883 K HA 0.395 4.775 4.320 0.099 0.000 0.258 883 K C -0.906 175.454 176.600 -0.400 0.000 0.990 883 K CA -1.017 55.147 56.287 -0.206 0.000 0.857 883 K CB 1.187 33.642 32.500 -0.074 0.000 1.384 883 K HN 0.395 nan 8.250 nan 0.000 0.446 884 L N 2.132 123.093 121.223 -0.437 0.000 2.397 884 L HA 0.108 4.508 4.340 0.099 0.000 0.271 884 L C 1.691 178.380 176.870 -0.301 0.000 1.148 884 L CA -0.138 54.458 54.840 -0.406 0.000 0.825 884 L CB 1.071 42.952 42.059 -0.296 0.000 1.117 884 L HN 0.740 nan 8.230 nan 0.000 0.456 885 Q N 1.679 121.247 119.800 -0.387 0.000 2.008 885 Q HA 0.003 4.402 4.340 0.099 0.000 0.196 885 Q C -0.256 175.438 176.000 -0.510 0.000 0.973 885 Q CA 1.049 56.544 55.803 -0.512 0.000 0.826 885 Q CB 0.257 28.548 28.738 -0.746 0.000 0.894 885 Q HN 0.574 nan 8.270 nan 0.000 0.439 886 H N -0.458 118.517 119.070 -0.158 0.000 2.539 886 H HA 0.275 4.892 4.556 0.101 0.000 0.332 886 H C -0.495 174.774 175.328 -0.098 0.000 1.031 886 H CA -0.410 55.565 56.048 -0.123 0.000 1.206 886 H CB 1.256 30.936 29.762 -0.138 0.000 1.446 886 H HN 0.050 nan 8.280 nan 0.000 0.496 887 S N 1.733 117.467 115.700 0.055 0.000 2.704 887 S HA 0.039 4.568 4.470 0.099 0.000 0.241 887 S C 0.932 175.585 174.600 0.087 0.000 1.264 887 S CA -0.800 57.434 58.200 0.057 0.000 1.236 887 S CB -0.875 62.350 63.200 0.042 0.000 0.928 887 S HN 0.730 nan 8.310 nan 0.000 0.492 888 T N -0.309 114.313 114.554 0.113 0.000 2.855 888 T HA 0.092 4.502 4.350 0.099 0.000 0.314 888 T C 1.321 176.096 174.700 0.127 0.000 1.077 888 T CA -0.227 61.944 62.100 0.118 0.000 1.095 888 T CB 0.524 69.476 68.868 0.139 0.000 0.987 888 T HN 0.593 nan 8.240 nan 0.000 0.546 889 E N 0.545 120.799 120.200 0.089 0.000 2.160 889 E HA -0.261 4.149 4.350 0.099 0.000 0.195 889 E C 1.803 178.440 176.600 0.063 0.000 0.991 889 E CA 1.337 57.780 56.400 0.072 0.000 0.810 889 E CB -0.178 29.552 29.700 0.049 0.000 0.742 889 E HN 0.887 nan 8.360 nan 0.000 0.466 890 E N 0.527 120.758 120.200 0.051 0.000 2.076 890 E HA -0.178 4.232 4.350 0.099 0.000 0.190 890 E C 1.745 178.302 176.600 -0.072 0.000 0.979 890 E CA 0.843 57.228 56.400 -0.024 0.000 0.807 890 E CB -0.030 29.626 29.700 -0.074 0.000 0.761 890 E HN 0.453 nan 8.360 nan 0.000 0.454 891 H N 0.091 119.188 119.070 0.046 0.000 2.389 891 H HA -0.048 4.567 4.556 0.099 0.000 0.299 891 H C 2.065 177.447 175.328 0.090 0.000 1.081 891 H CA 1.270 57.348 56.048 0.050 0.000 1.345 891 H CB 0.086 29.869 29.762 0.035 0.000 1.393 891 H HN 0.111 nan 8.280 nan 0.000 0.520 892 L N 0.023 121.367 121.223 0.201 0.000 2.046 892 L HA -0.178 4.222 4.340 0.099 0.000 0.208 892 L C 2.620 179.587 176.870 0.163 0.000 1.077 892 L CA 1.284 56.248 54.840 0.206 0.000 0.747 892 L CB -0.181 41.972 42.059 0.157 0.000 0.896 892 L HN 0.173 nan 8.230 nan 0.000 0.432 893 R N -0.418 120.138 120.500 0.092 0.000 2.096 893 R HA -0.176 4.224 4.340 0.099 0.000 0.235 893 R C 1.765 178.090 176.300 0.041 0.000 1.127 893 R CA 1.712 57.841 56.100 0.048 0.000 0.968 893 R CB -0.164 30.146 30.300 0.018 0.000 0.861 893 R HN 0.402 nan 8.270 nan 0.000 0.440 894 D N -0.388 120.041 120.400 0.047 0.000 2.149 894 D HA -0.154 4.545 4.640 0.099 0.000 0.201 894 D C 1.498 177.876 176.300 0.131 0.000 0.972 894 D CA 0.774 54.800 54.000 0.043 0.000 0.835 894 D CB -0.226 40.570 40.800 -0.007 0.000 0.966 894 D HN 0.126 nan 8.370 nan 0.000 0.476 895 F N 1.842 121.794 119.950 0.003 0.000 2.146 895 F HA -0.095 4.490 4.527 0.097 0.000 0.298 895 F C 2.276 178.074 175.800 -0.003 0.000 1.096 895 F CA 1.168 59.173 58.000 0.009 0.000 1.275 895 F CB -0.281 38.735 39.000 0.026 0.000 1.008 895 F HN -0.148 nan 8.300 nan 0.000 0.480 896 E N -0.120 120.061 120.200 -0.032 0.000 2.106 896 E HA -0.162 4.247 4.350 0.099 0.000 0.192 896 E C 2.449 178.977 176.600 -0.120 0.000 0.984 896 E CA 1.142 57.456 56.400 -0.144 0.000 0.806 896 E CB -0.119 29.556 29.700 -0.041 0.000 0.750 896 E HN 0.291 nan 8.360 nan 0.000 0.458 897 R N 0.021 120.484 120.500 -0.061 0.000 2.075 897 R HA -0.119 4.280 4.340 0.099 0.000 0.232 897 R C 2.372 178.603 176.300 -0.116 0.000 1.126 897 R CA 1.441 57.492 56.100 -0.082 0.000 0.963 897 R CB -0.196 30.067 30.300 -0.062 0.000 0.858 897 R HN 0.281 nan 8.270 nan 0.000 0.435 898 E N 0.932 121.093 120.200 -0.065 0.000 2.070 898 E HA -0.232 4.177 4.350 0.099 0.000 0.197 898 E C 1.896 178.424 176.600 -0.119 0.000 1.004 898 E CA 1.475 57.847 56.400 -0.046 0.000 0.805 898 E CB -0.090 29.668 29.700 0.096 0.000 0.744 898 E HN 0.289 nan 8.360 nan 0.000 0.451 899 I N 1.100 121.556 120.570 -0.190 0.000 2.127 899 I HA -0.277 3.953 4.170 0.099 0.000 0.241 899 I C 2.529 178.493 176.117 -0.255 0.000 1.075 899 I CA 1.176 62.343 61.300 -0.222 0.000 1.334 899 I CB -0.403 37.409 38.000 -0.314 0.000 1.040 899 I HN 0.132 nan 8.210 nan 0.000 0.405 900 E N 0.855 120.923 120.200 -0.220 0.000 2.097 900 E HA -0.214 4.195 4.350 0.099 0.000 0.196 900 E C 2.224 178.692 176.600 -0.220 0.000 1.000 900 E CA 1.440 57.715 56.400 -0.208 0.000 0.804 900 E CB -0.390 29.232 29.700 -0.131 0.000 0.740 900 E HN 0.532 nan 8.360 nan 0.000 0.454 901 I N 0.320 120.737 120.570 -0.255 0.000 2.142 901 I HA -0.276 3.954 4.170 0.099 0.000 0.240 901 I C 2.426 178.345 176.117 -0.330 0.000 1.078 901 I CA 0.656 61.738 61.300 -0.364 0.000 1.343 901 I CB -0.189 37.460 38.000 -0.585 0.000 1.046 901 I HN 0.083 nan 8.210 nan 0.000 0.405 902 L N 1.071 122.075 121.223 -0.365 0.000 2.046 902 L HA -0.221 4.179 4.340 0.099 0.000 0.208 902 L C 2.438 179.144 176.870 -0.274 0.000 1.077 902 L CA 1.858 56.479 54.840 -0.365 0.000 0.747 902 L CB -0.675 41.263 42.059 -0.200 0.000 0.896 902 L HN 0.135 nan 8.230 nan 0.000 0.432 903 K N -0.935 119.195 120.400 -0.450 0.000 2.147 903 K HA -0.141 4.238 4.320 0.099 0.000 0.205 903 K C 1.909 178.346 176.600 -0.272 0.000 1.049 903 K CA 1.438 57.329 56.287 -0.660 0.000 0.936 903 K CB -0.168 31.707 32.500 -1.041 0.000 0.722 903 K HN 0.509 nan 8.250 nan 0.000 0.446 904 S N -0.085 115.524 115.700 -0.150 0.000 2.603 904 S HA 0.116 4.646 4.470 0.099 0.000 0.220 904 S C 0.437 175.081 174.600 0.073 0.000 0.967 904 S CA -0.419 57.770 58.200 -0.018 0.000 0.920 904 S CB -0.158 63.071 63.200 0.048 0.000 0.773 904 S HN 0.168 nan 8.310 nan 0.000 0.529 905 L N 2.757 124.018 121.223 0.064 0.000 2.296 905 L HA 0.494 4.894 4.340 0.099 0.000 0.286 905 L C -0.573 176.376 176.870 0.132 0.000 1.023 905 L CA -0.541 54.420 54.840 0.202 0.000 0.812 905 L CB 1.498 43.631 42.059 0.124 0.000 1.223 905 L HN 0.288 nan 8.230 nan 0.000 0.421 906 Q N 4.347 124.222 119.800 0.125 0.000 2.533 906 Q HA 0.422 4.822 4.340 0.099 0.000 0.251 906 Q C -1.293 174.575 176.000 -0.221 0.000 0.966 906 Q CA -0.501 55.291 55.803 -0.019 0.000 0.714 906 Q CB 2.187 30.930 28.738 0.009 0.000 1.284 906 Q HN 0.612 nan 8.270 nan 0.000 0.478 907 H N 2.157 121.036 119.070 -0.319 0.000 2.996 907 H HA 0.171 4.786 4.556 0.100 0.000 0.368 907 H C -0.382 174.836 175.328 -0.183 0.000 1.185 907 H CA -0.375 55.421 56.048 -0.420 0.000 1.160 907 H CB 2.132 31.498 29.762 -0.659 0.000 1.820 907 H HN 0.359 nan 8.280 nan 0.000 0.547 908 D N 2.143 122.216 120.400 -0.545 0.000 2.228 908 D HA -0.144 4.556 4.640 0.099 0.000 0.203 908 D C 0.201 176.473 176.300 -0.046 0.000 0.988 908 D CA 1.379 55.230 54.000 -0.248 0.000 0.864 908 D CB 0.111 40.750 40.800 -0.269 0.000 0.928 908 D HN 0.515 nan 8.370 nan 0.000 0.469 909 N N -0.391 118.404 118.700 0.158 0.000 2.458 909 N HA 0.283 5.083 4.740 0.099 0.000 0.274 909 N C -0.516 175.118 175.510 0.206 0.000 1.242 909 N CA -0.040 53.124 53.050 0.190 0.000 0.904 909 N CB 1.006 39.620 38.487 0.211 0.000 1.206 909 N HN 0.073 nan 8.380 nan 0.000 0.510 910 I N 0.237 120.919 120.570 0.187 0.000 2.569 910 I HA 0.207 4.436 4.170 0.099 0.000 0.290 910 I C -0.269 175.945 176.117 0.161 0.000 1.088 910 I CA -1.228 60.205 61.300 0.222 0.000 1.047 910 I CB 2.329 40.465 38.000 0.227 0.000 1.237 910 I HN -0.137 nan 8.210 nan 0.000 0.421 911 V N 6.932 126.974 119.914 0.213 0.000 2.694 911 V HA 0.006 4.185 4.120 0.099 0.000 0.306 911 V C 0.317 176.476 176.094 0.109 0.000 1.054 911 V CA 0.287 62.676 62.300 0.147 0.000 1.161 911 V CB 0.494 32.423 31.823 0.177 0.000 0.916 911 V HN 0.634 nan 8.190 nan 0.000 0.490 912 K N 6.459 126.903 120.400 0.073 0.000 2.297 912 K HA 0.184 4.564 4.320 0.099 0.000 0.286 912 K C -0.565 176.082 176.600 0.078 0.000 1.053 912 K CA -0.224 56.106 56.287 0.071 0.000 0.940 912 K CB 0.716 33.244 32.500 0.047 0.000 1.019 912 K HN 0.705 nan 8.250 nan 0.000 0.475 913 Y N 3.068 123.354 120.300 -0.024 0.000 2.526 913 Y HA -0.077 4.542 4.550 0.116 0.000 0.330 913 Y C 0.542 176.426 175.900 -0.027 0.000 1.156 913 Y CA 0.747 58.821 58.100 -0.043 0.000 1.419 913 Y CB 0.681 39.108 38.460 -0.055 0.000 1.250 913 Y HN 0.553 nan 8.280 nan 0.000 0.540 914 K N 3.811 123.811 120.400 -0.668 0.000 2.367 914 K HA 0.447 4.827 4.320 0.099 0.000 0.198 914 K C 0.392 176.539 176.600 -0.756 0.000 1.132 914 K CA 0.427 56.403 56.287 -0.518 0.000 0.941 914 K CB 0.802 33.111 32.500 -0.318 0.000 1.052 914 K HN 0.893 nan 8.250 nan 0.000 0.507 915 G N 0.052 108.126 108.800 -1.211 0.000 2.325 915 G HA2 0.329 4.348 3.960 0.099 0.000 0.295 915 G HA3 0.329 4.348 3.960 0.099 0.000 0.295 915 G C -1.922 172.669 174.900 -0.515 0.000 1.274 915 G CA -0.747 43.945 45.100 -0.680 0.000 0.857 915 G HN -0.128 nan 8.290 nan 0.000 0.499 916 V N -0.388 119.407 119.914 -0.198 0.000 2.709 916 V HA 0.560 4.740 4.120 0.099 0.000 0.308 916 V C -0.357 175.574 176.094 -0.273 0.000 1.062 916 V CA -0.691 61.426 62.300 -0.304 0.000 0.901 916 V CB 1.505 33.110 31.823 -0.363 0.000 1.003 916 V HN 1.224 nan 8.190 nan 0.000 0.425 917 C N 6.189 125.317 119.300 -0.288 0.000 2.273 917 C HA 0.748 5.267 4.460 0.099 0.000 0.328 917 C C -0.396 174.481 174.990 -0.189 0.000 1.275 917 C CA -0.490 58.455 59.018 -0.121 0.000 1.704 917 C CB -0.755 26.972 27.740 -0.022 0.000 2.326 917 C HN 0.751 nan 8.230 nan 0.000 0.517 918 Y N 2.979 123.319 120.300 0.066 0.000 2.480 918 Y HA 0.633 5.242 4.550 0.099 0.000 0.323 918 Y C 0.786 176.717 175.900 0.052 0.000 1.267 918 Y CA -0.051 58.081 58.100 0.054 0.000 1.336 918 Y CB 1.390 39.878 38.460 0.047 0.000 1.361 918 Y HN 0.716 nan 8.280 nan 0.000 0.518 919 S N 0.738 116.581 115.700 0.239 0.000 2.614 919 S HA 0.728 5.258 4.470 0.099 0.000 0.275 919 S C -0.928 173.735 174.600 0.105 0.000 1.161 919 S CA -0.731 57.550 58.200 0.135 0.000 0.969 919 S CB 0.470 63.732 63.200 0.104 0.000 1.059 919 S HN 0.977 nan 8.310 nan 0.000 0.482 920 A N 3.145 126.009 122.820 0.073 0.000 2.586 920 A HA 0.483 4.862 4.320 0.099 0.000 0.231 920 A C 1.756 179.367 177.584 0.045 0.000 1.055 920 A CA 0.932 52.999 52.037 0.050 0.000 0.756 920 A CB -1.265 17.757 19.000 0.036 0.000 0.988 920 A HN 2.571 nan 8.150 nan 0.000 0.509 921 G N 1.935 110.756 108.800 0.036 0.000 3.781 921 G HA2 -0.486 3.534 3.960 0.099 0.000 0.224 921 G HA3 -0.486 3.534 3.960 0.099 0.000 0.224 921 G C 1.326 176.249 174.900 0.039 0.000 1.335 921 G CA 1.708 46.828 45.100 0.032 0.000 1.052 921 G HN 1.537 nan 8.290 nan 0.000 0.598 922 R N 0.582 121.111 120.500 0.049 0.000 2.195 922 R HA 0.335 4.735 4.340 0.099 0.000 0.197 922 R C 1.460 177.807 176.300 0.078 0.000 0.990 922 R CA 0.706 56.840 56.100 0.056 0.000 1.048 922 R CB 0.091 30.422 30.300 0.052 0.000 0.997 922 R HN 0.691 nan 8.270 nan 0.000 0.502 923 R N 2.108 122.666 120.500 0.096 0.000 3.079 923 R HA -0.149 4.251 4.340 0.099 0.000 0.254 923 R C -1.375 175.008 176.300 0.138 0.000 0.900 923 R CA 0.643 56.831 56.100 0.146 0.000 0.641 923 R CB -1.978 28.411 30.300 0.149 0.000 1.307 923 R HN 0.614 nan 8.270 nan 0.000 0.477 924 N N 4.113 122.882 118.700 0.115 0.000 3.083 924 N HA 0.133 4.933 4.740 0.099 0.000 0.260 924 N C 0.447 176.024 175.510 0.112 0.000 1.163 924 N CA -0.334 52.783 53.050 0.112 0.000 1.060 924 N CB 0.251 38.782 38.487 0.075 0.000 1.345 924 N HN 0.312 nan 8.380 nan 0.000 0.515 925 L N 1.439 122.734 121.223 0.119 0.000 2.536 925 L HA -0.032 4.368 4.340 0.099 0.000 0.294 925 L C 0.593 177.545 176.870 0.136 0.000 1.257 925 L CA 0.581 55.434 54.840 0.022 0.000 0.850 925 L CB 0.000 42.005 42.059 -0.091 0.000 1.105 925 L HN 0.184 nan 8.230 nan 0.000 0.517 926 K N 2.252 122.656 120.400 0.008 0.000 2.292 926 K HA 0.486 4.865 4.320 0.099 0.000 0.257 926 K C -1.061 175.516 176.600 -0.038 0.000 0.940 926 K CA -0.994 55.331 56.287 0.062 0.000 0.811 926 K CB 2.264 34.765 32.500 0.001 0.000 1.120 926 K HN 0.282 nan 8.250 nan 0.000 0.428 927 L N 4.720 126.007 121.223 0.107 0.000 2.313 927 L HA 0.355 4.755 4.340 0.099 0.000 0.282 927 L C -0.992 175.791 176.870 -0.145 0.000 1.092 927 L CA 0.135 54.955 54.840 -0.034 0.000 0.831 927 L CB 0.184 42.301 42.059 0.096 0.000 1.159 927 L HN 0.489 nan 8.230 nan 0.000 0.442 928 I N 6.572 126.925 120.570 -0.362 0.000 2.359 928 I HA 0.473 4.702 4.170 0.099 0.000 0.294 928 I C 0.082 175.944 176.117 -0.427 0.000 0.987 928 I CA -0.041 60.961 61.300 -0.497 0.000 1.225 928 I CB 1.431 38.813 38.000 -1.030 0.000 1.366 928 I HN 0.683 nan 8.210 nan 0.000 0.466 929 M N 4.036 123.487 119.600 -0.248 0.000 2.667 929 M HA 0.354 4.894 4.480 0.099 0.000 0.286 929 M C -0.673 175.586 176.300 -0.068 0.000 1.270 929 M CA -0.814 54.405 55.300 -0.136 0.000 0.826 929 M CB 2.117 34.705 32.600 -0.021 0.000 1.743 929 M HN 0.552 nan 8.290 nan 0.000 0.460 930 E N 0.767 120.958 120.200 -0.015 0.000 2.413 930 E HA -0.005 4.404 4.350 0.099 0.000 0.263 930 E C -1.478 175.174 176.600 0.086 0.000 1.015 930 E CA -0.160 56.262 56.400 0.037 0.000 0.916 930 E CB 0.536 30.252 29.700 0.028 0.000 0.947 930 E HN 0.525 nan 8.360 nan 0.000 0.440 931 Y N 4.375 124.670 120.300 -0.009 0.000 2.350 931 Y HA 0.274 4.878 4.550 0.090 0.000 0.340 931 Y C -0.959 174.949 175.900 0.014 0.000 1.006 931 Y CA -0.927 57.171 58.100 -0.003 0.000 1.166 931 Y CB 0.584 39.037 38.460 -0.011 0.000 1.168 931 Y HN 0.494 nan 8.280 nan 0.000 0.502 932 L N 9.980 130.906 121.223 -0.495 0.000 2.255 932 L HA 0.337 4.737 4.340 0.099 0.000 0.289 932 L C -1.672 174.825 176.870 -0.622 0.000 1.046 932 L CA -1.733 52.872 54.840 -0.391 0.000 0.816 932 L CB 1.406 43.351 42.059 -0.189 0.000 1.197 932 L HN 0.583 nan 8.230 nan 0.000 0.427 933 P HA -0.013 nan 4.420 nan 0.000 0.255 933 P C 0.659 177.810 177.300 -0.249 0.000 1.248 933 P CA 0.710 63.523 63.100 -0.477 0.000 0.807 933 P CB 0.182 31.773 31.700 -0.182 0.000 1.150 934 Y N -0.156 120.038 120.300 -0.177 0.000 2.457 934 Y HA 0.316 4.924 4.550 0.096 0.000 0.263 934 Y C 1.861 177.734 175.900 -0.045 0.000 1.164 934 Y CA 0.622 58.690 58.100 -0.053 0.000 1.274 934 Y CB -0.085 38.297 38.460 -0.130 0.000 1.097 934 Y HN 0.044 nan 8.280 nan 0.000 0.523 935 G N 0.554 109.354 108.800 -0.001 0.000 2.553 935 G HA2 -0.306 3.714 3.960 0.099 0.000 0.242 935 G HA3 -0.306 3.714 3.960 0.099 0.000 0.242 935 G C -0.075 174.818 174.900 -0.011 0.000 1.277 935 G CA -0.262 44.833 45.100 -0.008 0.000 0.910 935 G HN 0.562 nan 8.290 nan 0.000 0.576 936 S N -0.198 115.511 115.700 0.015 0.000 2.548 936 S HA 0.431 4.960 4.470 0.099 0.000 0.277 936 S C 1.524 176.137 174.600 0.023 0.000 1.315 936 S CA 0.408 58.610 58.200 0.003 0.000 1.050 936 S CB 1.527 64.735 63.200 0.013 0.000 0.918 936 S HN 1.945 nan 8.310 nan 0.000 0.497 937 L N 3.677 124.887 121.223 -0.021 0.000 2.079 937 L HA -0.000 4.399 4.340 0.099 0.000 0.210 937 L C 2.630 179.544 176.870 0.073 0.000 1.081 937 L CA 1.867 56.704 54.840 -0.006 0.000 0.752 937 L CB -0.949 41.064 42.059 -0.077 0.000 0.896 937 L HN 0.959 nan 8.230 nan 0.000 0.433 938 R N -0.488 120.044 120.500 0.054 0.000 2.080 938 R HA -0.193 4.207 4.340 0.099 0.000 0.236 938 R C 1.898 178.232 176.300 0.056 0.000 1.137 938 R CA 2.133 58.271 56.100 0.063 0.000 0.943 938 R CB -0.323 30.012 30.300 0.058 0.000 0.846 938 R HN 0.441 nan 8.270 nan 0.000 0.431 939 D N -0.847 119.585 120.400 0.052 0.000 2.178 939 D HA -0.179 4.520 4.640 0.099 0.000 0.202 939 D C 1.563 177.865 176.300 0.003 0.000 0.974 939 D CA 1.002 55.020 54.000 0.030 0.000 0.841 939 D CB -0.317 40.505 40.800 0.037 0.000 0.953 939 D HN 0.342 nan 8.370 nan 0.000 0.478 940 Y N 1.070 121.318 120.300 -0.087 0.000 2.263 940 Y HA -0.039 4.572 4.550 0.101 0.000 0.292 940 Y C 2.128 177.913 175.900 -0.191 0.000 1.130 940 Y CA 1.007 59.014 58.100 -0.156 0.000 1.179 940 Y CB -0.143 38.283 38.460 -0.057 0.000 0.998 940 Y HN -0.096 nan 8.280 nan 0.000 0.532 941 L N -0.244 120.990 121.223 0.017 0.000 2.131 941 L HA -0.189 4.210 4.340 0.099 0.000 0.206 941 L C 2.319 179.177 176.870 -0.020 0.000 1.087 941 L CA 1.250 56.102 54.840 0.020 0.000 0.767 941 L CB -0.355 41.762 42.059 0.096 0.000 0.917 941 L HN 0.328 nan 8.230 nan 0.000 0.441 942 Q N -0.163 119.619 119.800 -0.029 0.000 2.077 942 Q HA -0.299 4.100 4.340 0.099 0.000 0.206 942 Q C 2.175 178.123 176.000 -0.087 0.000 0.989 942 Q CA 1.931 57.718 55.803 -0.026 0.000 0.853 942 Q CB 0.004 28.734 28.738 -0.014 0.000 0.907 942 Q HN 0.415 nan 8.270 nan 0.000 0.418 943 K N -0.532 119.732 120.400 -0.226 0.000 2.057 943 K HA -0.144 4.236 4.320 0.099 0.000 0.207 943 K C 1.644 178.176 176.600 -0.113 0.000 1.049 943 K CA 1.165 57.296 56.287 -0.260 0.000 0.931 943 K CB 0.027 32.248 32.500 -0.465 0.000 0.714 943 K HN 0.353 nan 8.250 nan 0.000 0.440 944 H N 0.536 119.505 119.070 -0.169 0.000 2.551 944 H HA 0.169 4.784 4.556 0.098 0.000 0.271 944 H C 0.725 176.014 175.328 -0.066 0.000 0.984 944 H CA -0.073 55.885 56.048 -0.150 0.000 1.164 944 H CB 0.176 29.773 29.762 -0.274 0.000 1.437 944 H HN 0.052 nan 8.280 nan 0.000 0.550 945 K N 0.967 121.404 120.400 0.063 0.000 2.415 945 K HA -0.307 4.073 4.320 0.099 0.000 0.104 945 K C 1.131 177.646 176.600 -0.143 0.000 1.253 945 K CA 1.680 57.978 56.287 0.018 0.000 0.693 945 K CB -0.740 31.705 32.500 -0.092 0.000 0.464 945 K HN 0.419 nan 8.250 nan 0.000 1.059 946 E N 1.492 121.421 120.200 -0.452 0.000 2.515 946 E HA -0.141 4.269 4.350 0.099 0.000 0.201 946 E C 1.475 177.954 176.600 -0.203 0.000 1.071 946 E CA 0.366 56.410 56.400 -0.593 0.000 0.880 946 E CB -0.176 29.194 29.700 -0.551 0.000 0.828 946 E HN 0.253 nan 8.360 nan 0.000 0.540 947 R N 0.552 121.000 120.500 -0.086 0.000 2.320 947 R HA 0.199 4.599 4.340 0.099 0.000 0.211 947 R C 0.411 176.726 176.300 0.024 0.000 0.931 947 R CA 0.316 56.397 56.100 -0.033 0.000 1.071 947 R CB 0.129 30.409 30.300 -0.034 0.000 1.025 947 R HN 0.089 nan 8.270 nan 0.000 0.495 948 I N 2.536 123.163 120.570 0.095 0.000 2.411 948 I HA 0.087 4.316 4.170 0.099 0.000 0.284 948 I C -0.416 175.799 176.117 0.162 0.000 1.012 948 I CA -1.104 60.281 61.300 0.143 0.000 1.119 948 I CB 1.486 39.633 38.000 0.244 0.000 1.261 948 I HN 0.027 nan 8.210 nan 0.000 0.448 949 D N 3.405 123.852 120.400 0.078 0.000 2.433 949 D HA 0.078 4.778 4.640 0.099 0.000 0.255 949 D C 0.943 177.330 176.300 0.146 0.000 1.226 949 D CA -0.014 54.030 54.000 0.073 0.000 1.015 949 D CB 0.469 41.265 40.800 -0.007 0.000 1.091 949 D HN 0.477 nan 8.370 nan 0.000 0.527 950 H N -1.190 117.917 119.070 0.061 0.000 2.387 950 H HA -0.021 4.595 4.556 0.099 0.000 0.299 950 H C 1.950 177.303 175.328 0.042 0.000 1.090 950 H CA 0.484 56.582 56.048 0.084 0.000 1.332 950 H CB 0.058 29.950 29.762 0.216 0.000 1.386 950 H HN 0.267 nan 8.280 nan 0.000 0.516 951 I N 0.773 121.428 120.570 0.142 0.000 2.163 951 I HA -0.267 3.963 4.170 0.099 0.000 0.243 951 I C 2.521 178.605 176.117 -0.055 0.000 1.085 951 I CA 1.198 62.527 61.300 0.049 0.000 1.347 951 I CB -0.012 38.006 38.000 0.030 0.000 1.044 951 I HN 0.073 nan 8.210 nan 0.000 0.408 952 K N 1.073 121.405 120.400 -0.114 0.000 2.057 952 K HA -0.106 4.274 4.320 0.099 0.000 0.207 952 K C 1.927 178.190 176.600 -0.561 0.000 1.049 952 K CA 1.539 57.630 56.287 -0.328 0.000 0.931 952 K CB -0.461 31.894 32.500 -0.241 0.000 0.714 952 K HN 0.233 nan 8.250 nan 0.000 0.440 953 L N 0.122 121.154 121.223 -0.319 0.000 2.131 953 L HA -0.168 4.232 4.340 0.099 0.000 0.210 953 L C 2.149 178.940 176.870 -0.132 0.000 1.092 953 L CA 1.035 55.692 54.840 -0.306 0.000 0.759 953 L CB -0.313 41.418 42.059 -0.546 0.000 0.903 953 L HN 0.199 nan 8.230 nan 0.000 0.435 954 L N -0.978 120.220 121.223 -0.043 0.000 2.179 954 L HA -0.170 4.229 4.340 0.099 0.000 0.208 954 L C 2.607 179.494 176.870 0.029 0.000 1.096 954 L CA 0.738 55.622 54.840 0.073 0.000 0.779 954 L CB -0.398 41.730 42.059 0.115 0.000 0.922 954 L HN 0.350 nan 8.230 nan 0.000 0.443 955 Q N -0.233 119.515 119.800 -0.087 0.000 2.096 955 Q HA -0.244 4.155 4.340 0.099 0.000 0.204 955 Q C 2.218 178.262 176.000 0.074 0.000 0.982 955 Q CA 1.956 57.722 55.803 -0.062 0.000 0.850 955 Q CB -0.056 28.593 28.738 -0.149 0.000 0.901 955 Q HN 0.422 nan 8.270 nan 0.000 0.422 956 Y N 0.257 120.586 120.300 0.049 0.000 2.200 956 Y HA -0.113 4.497 4.550 0.101 0.000 0.290 956 Y C 2.587 178.548 175.900 0.101 0.000 1.137 956 Y CA 1.438 59.567 58.100 0.048 0.000 1.163 956 Y CB -1.096 37.376 38.460 0.019 0.000 0.988 956 Y HN 0.127 nan 8.280 nan 0.000 0.518 957 T N -0.756 113.970 114.554 0.285 0.000 2.652 957 T HA -0.255 4.155 4.350 0.099 0.000 0.267 957 T C 2.273 177.152 174.700 0.299 0.000 1.039 957 T CA 1.841 64.141 62.100 0.334 0.000 1.153 957 T CB -0.741 68.320 68.868 0.323 0.000 0.863 957 T HN 0.352 nan 8.240 nan 0.000 0.428 958 S N 0.890 116.713 115.700 0.205 0.000 2.378 958 S HA -0.269 4.261 4.470 0.099 0.000 0.229 958 S C 2.195 176.871 174.600 0.127 0.000 1.052 958 S CA 1.891 60.177 58.200 0.143 0.000 1.084 958 S CB -0.413 62.850 63.200 0.106 0.000 0.950 958 S HN 0.581 nan 8.310 nan 0.000 0.440 959 Q N -0.227 119.661 119.800 0.147 0.000 2.172 959 Q HA 0.025 4.425 4.340 0.099 0.000 0.200 959 Q C 2.217 178.281 176.000 0.107 0.000 0.964 959 Q CA 1.418 57.300 55.803 0.131 0.000 0.855 959 Q CB -0.233 28.590 28.738 0.141 0.000 0.918 959 Q HN 0.600 nan 8.270 nan 0.000 0.444 960 I N 0.087 120.740 120.570 0.137 0.000 2.142 960 I HA -0.356 3.874 4.170 0.099 0.000 0.240 960 I C 2.346 178.434 176.117 -0.049 0.000 1.078 960 I CA 0.924 62.286 61.300 0.104 0.000 1.343 960 I CB -0.418 37.738 38.000 0.259 0.000 1.046 960 I HN 0.290 nan 8.210 nan 0.000 0.405 961 C N 0.796 120.058 119.300 -0.064 0.000 2.413 961 C HA -0.182 4.338 4.460 0.099 0.000 0.276 961 C C 2.750 177.626 174.990 -0.190 0.000 1.248 961 C CA 0.924 59.802 59.018 -0.234 0.000 1.742 961 C CB -1.090 26.585 27.740 -0.108 0.000 2.017 961 C HN 0.438 nan 8.230 nan 0.000 0.481 962 K N 0.470 120.837 120.400 -0.055 0.000 2.057 962 K HA -0.077 4.302 4.320 0.099 0.000 0.207 962 K C 2.257 178.741 176.600 -0.193 0.000 1.049 962 K CA 1.663 57.939 56.287 -0.018 0.000 0.931 962 K CB -0.473 32.109 32.500 0.136 0.000 0.714 962 K HN 0.616 nan 8.250 nan 0.000 0.440 963 G N 1.118 109.805 108.800 -0.189 0.000 2.404 963 G HA2 -0.213 3.806 3.960 0.099 0.000 0.215 963 G HA3 -0.213 3.806 3.960 0.099 0.000 0.215 963 G C 1.460 176.222 174.900 -0.231 0.000 1.174 963 G CA 0.492 45.430 45.100 -0.270 0.000 0.780 963 G HN 0.029 nan 8.290 nan 0.000 0.537 964 M N 0.752 120.139 119.600 -0.355 0.000 2.106 964 M HA -0.057 4.483 4.480 0.099 0.000 0.259 964 M C 2.249 178.272 176.300 -0.461 0.000 1.068 964 M CA 1.008 55.969 55.300 -0.565 0.000 1.100 964 M CB -1.131 30.640 32.600 -1.382 0.000 1.351 964 M HN 0.318 nan 8.290 nan 0.000 0.404 965 E N -0.469 119.492 120.200 -0.398 0.000 2.085 965 E HA -0.241 4.169 4.350 0.099 0.000 0.194 965 E C 2.044 178.608 176.600 -0.061 0.000 0.994 965 E CA 1.421 57.758 56.400 -0.105 0.000 0.801 965 E CB -0.300 29.395 29.700 -0.009 0.000 0.743 965 E HN 0.577 nan 8.360 nan 0.000 0.453 966 Y N 0.816 120.971 120.300 -0.241 0.000 2.200 966 Y HA -0.217 4.394 4.550 0.101 0.000 0.290 966 Y C 2.195 178.020 175.900 -0.125 0.000 1.137 966 Y CA 1.164 59.142 58.100 -0.203 0.000 1.163 966 Y CB -0.440 37.769 38.460 -0.417 0.000 0.988 966 Y HN 0.060 nan 8.280 nan 0.000 0.518 967 L N 0.688 121.862 121.223 -0.082 0.000 2.051 967 L HA -0.173 4.227 4.340 0.099 0.000 0.214 967 L C 2.487 179.292 176.870 -0.107 0.000 1.076 967 L CA 2.288 57.114 54.840 -0.023 0.000 0.758 967 L CB -1.557 40.592 42.059 0.149 0.000 0.890 967 L HN 0.436 nan 8.230 nan 0.000 0.433 968 G N -2.269 106.485 108.800 -0.076 0.000 2.422 968 G HA2 -0.255 3.765 3.960 0.099 0.000 0.218 968 G HA3 -0.255 3.765 3.960 0.099 0.000 0.218 968 G C 1.456 176.279 174.900 -0.129 0.000 1.140 968 G CA 1.101 46.180 45.100 -0.035 0.000 0.775 968 G HN 0.515 nan 8.290 nan 0.000 0.545 969 T N -1.064 113.368 114.554 -0.204 0.000 3.025 969 T HA 0.052 4.462 4.350 0.099 0.000 0.270 969 T C 1.858 176.370 174.700 -0.313 0.000 1.126 969 T CA 1.013 62.981 62.100 -0.221 0.000 1.105 969 T CB -0.057 68.686 68.868 -0.210 0.000 0.884 969 T HN 0.199 nan 8.240 nan 0.000 0.522 970 K N 0.659 120.783 120.400 -0.461 0.000 2.358 970 K HA 0.254 4.634 4.320 0.099 0.000 0.197 970 K C 0.397 176.647 176.600 -0.583 0.000 1.025 970 K CA -0.217 55.688 56.287 -0.638 0.000 1.104 970 K CB 0.349 32.202 32.500 -1.079 0.000 0.855 970 K HN 0.371 nan 8.250 nan 0.000 0.531 971 R N 0.497 120.815 120.500 -0.304 0.000 3.532 971 R HA -0.153 4.247 4.340 0.099 0.000 0.284 971 R C -1.072 175.244 176.300 0.027 0.000 1.140 971 R CA 0.492 56.522 56.100 -0.117 0.000 0.768 971 R CB -2.012 28.235 30.300 -0.089 0.000 1.252 971 R HN 0.080 nan 8.270 nan 0.000 0.454 972 Y N 0.502 120.804 120.300 0.004 0.000 2.342 972 Y HA 0.451 5.060 4.550 0.098 0.000 0.334 972 Y C 0.897 176.846 175.900 0.081 0.000 1.067 972 Y CA -1.740 56.381 58.100 0.036 0.000 1.128 972 Y CB 0.973 39.461 38.460 0.048 0.000 1.200 972 Y HN -0.047 nan 8.280 nan 0.000 0.464 973 I N 3.743 124.461 120.570 0.248 0.000 2.355 973 I HA 0.113 4.343 4.170 0.099 0.000 0.288 973 I C 1.291 177.509 176.117 0.169 0.000 0.999 973 I CA -0.612 60.814 61.300 0.209 0.000 1.163 973 I CB 1.026 39.131 38.000 0.175 0.000 1.316 973 I HN 0.784 nan 8.210 nan 0.000 0.454 974 H N 7.618 126.770 119.070 0.137 0.000 2.357 974 H HA -0.026 4.589 4.556 0.098 0.000 0.301 974 H C 0.791 176.131 175.328 0.020 0.000 1.082 974 H CA 1.929 58.016 56.048 0.064 0.000 1.342 974 H CB 0.571 30.352 29.762 0.032 0.000 1.389 974 H HN 0.612 nan 8.280 nan 0.000 0.511 975 R N -1.051 119.601 120.500 0.253 0.000 3.870 975 R HA -0.190 4.210 4.340 0.099 0.000 0.463 975 R C -0.080 176.398 176.300 0.297 0.000 0.790 975 R CA 1.482 57.682 56.100 0.167 0.000 1.576 975 R CB -1.411 28.776 30.300 -0.189 0.000 2.233 975 R HN 0.323 nan 8.270 nan 0.000 0.463 976 D N 0.391 121.053 120.400 0.436 0.000 2.740 976 D HA 0.231 4.931 4.640 0.099 0.000 0.301 976 D C -0.459 175.959 176.300 0.196 0.000 1.408 976 D CA -0.181 53.991 54.000 0.287 0.000 0.808 976 D CB 0.346 41.218 40.800 0.120 0.000 1.128 976 D HN 0.100 nan 8.370 nan 0.000 0.465 977 L N 1.466 122.772 121.223 0.138 0.000 2.562 977 L HA 0.392 4.791 4.340 0.099 0.000 0.271 977 L C 0.135 177.039 176.870 0.057 0.000 1.167 977 L CA 0.208 55.029 54.840 -0.032 0.000 0.917 977 L CB 0.268 42.394 42.059 0.112 0.000 1.187 977 L HN 0.158 nan 8.230 nan 0.000 0.482 978 A N 2.011 124.794 122.820 -0.062 0.000 2.610 978 A HA 0.449 4.828 4.320 0.099 0.000 0.291 978 A C 0.620 178.209 177.584 0.008 0.000 1.086 978 A CA 0.067 52.059 52.037 -0.073 0.000 0.677 978 A CB 1.139 19.714 19.000 -0.709 0.000 1.278 978 A HN 0.714 nan 8.150 nan 0.000 0.414 979 T N -1.239 113.382 114.554 0.113 0.000 2.881 979 T HA -0.188 4.221 4.350 0.099 0.000 0.270 979 T C 1.449 176.158 174.700 0.015 0.000 1.068 979 T CA 1.677 63.821 62.100 0.074 0.000 1.131 979 T CB -0.513 68.421 68.868 0.109 0.000 0.871 979 T HN 0.839 nan 8.240 nan 0.000 0.479 980 R N 1.240 121.730 120.500 -0.017 0.000 2.285 980 R HA 0.138 4.538 4.340 0.099 0.000 0.213 980 R C 1.236 177.510 176.300 -0.044 0.000 1.068 980 R CA 0.977 57.060 56.100 -0.029 0.000 1.004 980 R CB -0.447 29.826 30.300 -0.045 0.000 0.873 980 R HN 0.297 nan 8.270 nan 0.000 0.467 981 N N 0.528 119.191 118.700 -0.062 0.000 2.230 981 N HA 0.218 5.017 4.740 0.099 0.000 0.202 981 N C -0.323 175.148 175.510 -0.064 0.000 1.119 981 N CA 0.157 53.171 53.050 -0.061 0.000 0.851 981 N CB 0.654 39.101 38.487 -0.066 0.000 0.990 981 N HN 0.221 nan 8.380 nan 0.000 0.497 982 I N 0.986 121.524 120.570 -0.053 0.000 2.460 982 I HA 0.341 4.571 4.170 0.099 0.000 0.298 982 I C -0.313 175.764 176.117 -0.065 0.000 0.989 982 I CA -0.718 60.548 61.300 -0.057 0.000 1.173 982 I CB 1.726 39.698 38.000 -0.047 0.000 1.338 982 I HN -0.322 nan 8.210 nan 0.000 0.456 983 L N 5.527 126.703 121.223 -0.078 0.000 2.342 983 L HA 0.609 5.009 4.340 0.099 0.000 0.271 983 L C -0.747 176.019 176.870 -0.173 0.000 1.008 983 L CA -1.005 53.776 54.840 -0.098 0.000 0.818 983 L CB 2.146 44.166 42.059 -0.065 0.000 1.296 983 L HN 0.222 nan 8.230 nan 0.000 0.427 984 V N 1.174 120.956 119.914 -0.220 0.000 2.394 984 V HA 0.199 4.379 4.120 0.099 0.000 0.282 984 V C 0.661 176.612 176.094 -0.239 0.000 1.031 984 V CA -0.273 61.811 62.300 -0.360 0.000 0.881 984 V CB 1.439 32.892 31.823 -0.616 0.000 0.982 984 V HN 0.913 nan 8.190 nan 0.000 0.451 985 E N 3.812 123.858 120.200 -0.257 0.000 2.127 985 E HA 0.030 4.440 4.350 0.099 0.000 0.191 985 E C 0.421 176.911 176.600 -0.182 0.000 0.964 985 E CA 0.841 57.150 56.400 -0.151 0.000 0.832 985 E CB 0.507 30.139 29.700 -0.113 0.000 0.790 985 E HN 0.964 nan 8.360 nan 0.000 0.465 986 N N -2.005 116.438 118.700 -0.429 0.000 3.191 986 N HA 0.022 4.822 4.740 0.099 0.000 0.263 986 N C -0.033 175.075 175.510 -0.671 0.000 1.526 986 N CA -0.490 52.163 53.050 -0.660 0.000 0.874 986 N CB 0.393 38.740 38.487 -0.232 0.000 1.504 986 N HN -0.220 nan 8.380 nan 0.000 0.553 987 E N -0.916 118.984 120.200 -0.500 0.000 2.147 987 E HA -0.145 4.265 4.350 0.099 0.000 0.199 987 E C 0.251 176.865 176.600 0.024 0.000 1.005 987 E CA 1.521 57.829 56.400 -0.153 0.000 0.810 987 E CB -0.135 29.557 29.700 -0.014 0.000 0.736 987 E HN 0.431 nan 8.360 nan 0.000 0.460 988 N N -0.174 118.513 118.700 -0.021 0.000 2.280 988 N HA 0.055 4.854 4.740 0.099 0.000 0.192 988 N C -0.277 175.277 175.510 0.073 0.000 1.109 988 N CA 0.176 53.265 53.050 0.065 0.000 0.855 988 N CB 0.782 39.280 38.487 0.018 0.000 0.974 988 N HN -0.042 nan 8.380 nan 0.000 0.482 989 R N 0.800 121.281 120.500 -0.033 0.000 2.508 989 R HA 0.278 4.678 4.340 0.099 0.000 0.283 989 R C -1.307 174.873 176.300 -0.200 0.000 1.120 989 R CA -0.509 55.552 56.100 -0.065 0.000 0.958 989 R CB 1.319 31.583 30.300 -0.060 0.000 1.215 989 R HN -0.112 nan 8.270 nan 0.000 0.427 990 V N 0.103 119.914 119.914 -0.172 0.000 2.881 990 V HA 0.729 4.908 4.120 0.099 0.000 0.316 990 V C -0.839 175.211 176.094 -0.074 0.000 1.070 990 V CA -0.797 61.377 62.300 -0.211 0.000 0.976 990 V CB 2.029 33.662 31.823 -0.317 0.000 1.038 990 V HN 0.715 nan 8.190 nan 0.000 0.446 991 K N 2.977 123.342 120.400 -0.059 0.000 2.422 991 K HA 0.625 5.005 4.320 0.099 0.000 0.251 991 K C -1.192 175.428 176.600 0.032 0.000 0.933 991 K CA -0.772 55.527 56.287 0.019 0.000 0.798 991 K CB 2.789 35.313 32.500 0.040 0.000 1.238 991 K HN 0.671 nan 8.250 nan 0.000 0.428 992 I N 1.866 122.485 120.570 0.082 0.000 2.588 992 I HA 0.103 4.332 4.170 0.099 0.000 0.283 992 I C 0.942 177.136 176.117 0.128 0.000 1.119 992 I CA 0.373 61.701 61.300 0.046 0.000 1.419 992 I CB 0.778 38.797 38.000 0.032 0.000 1.394 992 I HN 0.787 nan 8.210 nan 0.000 0.562 993 G N 2.776 111.562 108.800 -0.023 0.000 3.212 993 G HA2 0.255 4.274 3.960 0.099 0.000 0.188 993 G HA3 0.255 4.274 3.960 0.099 0.000 0.188 993 G C -0.641 174.121 174.900 -0.229 0.000 1.254 993 G CA -0.462 44.655 45.100 0.028 0.000 0.957 993 G HN 0.600 nan 8.290 nan 0.000 0.596 994 D N -1.085 119.282 120.400 -0.056 0.000 3.061 994 D HA -0.175 4.525 4.640 0.099 0.000 0.203 994 D C 0.205 176.331 176.300 -0.290 0.000 1.245 994 D CA 0.338 54.292 54.000 -0.076 0.000 0.812 994 D CB -0.915 39.862 40.800 -0.039 0.000 0.857 994 D HN 0.221 nan 8.370 nan 0.000 0.387 995 F N -0.067 119.852 119.950 -0.052 0.000 2.727 995 F HA 0.289 4.876 4.527 0.099 0.000 0.302 995 F C 2.478 178.176 175.800 -0.170 0.000 1.097 995 F CA 0.199 58.087 58.000 -0.187 0.000 1.330 995 F CB 0.302 39.231 39.000 -0.118 0.000 1.084 995 F HN 0.385 nan 8.300 nan 0.000 0.578 996 G N 0.384 109.197 108.800 0.020 0.000 2.516 996 G HA2 -0.210 3.810 3.960 0.099 0.000 0.221 996 G HA3 -0.210 3.810 3.960 0.099 0.000 0.221 996 G C 1.415 176.282 174.900 -0.054 0.000 1.107 996 G CA 0.845 45.955 45.100 0.017 0.000 0.747 996 G HN 0.418 nan 8.290 nan 0.000 0.567 997 L N 0.275 121.412 121.223 -0.143 0.000 2.766 997 L HA 0.164 4.564 4.340 0.099 0.000 0.242 997 L C 0.607 177.356 176.870 -0.201 0.000 1.136 997 L CA -0.230 54.511 54.840 -0.165 0.000 0.933 997 L CB 0.202 42.166 42.059 -0.158 0.000 1.241 997 L HN -0.052 nan 8.230 nan 0.000 0.522 998 T N 2.119 116.549 114.554 -0.207 0.000 2.916 998 T HA 0.155 4.565 4.350 0.099 0.000 0.303 998 T C 0.270 174.892 174.700 -0.129 0.000 1.025 998 T CA 0.218 62.219 62.100 -0.165 0.000 1.142 998 T CB 0.788 69.587 68.868 -0.116 0.000 0.947 998 T HN 0.009 nan 8.240 nan 0.000 0.544 999 K N 1.971 122.328 120.400 -0.072 0.000 2.328 999 K HA 0.574 4.954 4.320 0.099 0.000 0.246 999 K C -0.866 175.770 176.600 0.060 0.000 0.955 999 K CA -0.811 55.456 56.287 -0.033 0.000 0.817 999 K CB 2.303 34.787 32.500 -0.027 0.000 1.208 999 K HN 0.292 nan 8.250 nan 0.000 0.432 1000 V N 2.969 122.933 119.914 0.084 0.000 2.439 1000 V HA 0.281 4.461 4.120 0.099 0.000 0.282 1000 V C 0.677 176.836 176.094 0.107 0.000 1.039 1000 V CA -0.955 61.456 62.300 0.185 0.000 0.913 1000 V CB 0.920 32.850 31.823 0.179 0.000 0.983 1000 V HN 0.553 nan 8.190 nan 0.000 0.460 1001 L N 6.459 127.743 121.223 0.101 0.000 2.506 1001 L HA 0.197 4.597 4.340 0.099 0.000 0.281 1001 L C -1.777 175.120 176.870 0.045 0.000 1.228 1001 L CA -1.143 53.736 54.840 0.065 0.000 0.850 1001 L CB 0.066 42.157 42.059 0.053 0.000 1.110 1001 L HN 0.488 nan 8.230 nan 0.000 0.496 1002 P HA 0.040 nan 4.420 nan 0.000 0.274 1002 P C -0.068 177.241 177.300 0.015 0.000 1.246 1002 P CA -0.472 62.641 63.100 0.022 0.000 0.795 1002 P CB 0.598 32.309 31.700 0.018 0.000 1.006 1003 Q N 0.395 120.200 119.800 0.008 0.000 2.181 1003 Q HA -0.183 4.216 4.340 0.099 0.000 0.205 1003 Q C 0.650 176.650 176.000 0.000 0.000 0.980 1003 Q CA 1.818 57.622 55.803 0.002 0.000 0.862 1003 Q CB -0.080 28.657 28.738 -0.001 0.000 0.905 1003 Q HN 0.503 nan 8.270 nan 0.000 0.429 1004 D N -1.516 118.886 120.400 0.003 0.000 2.395 1004 D HA 0.134 4.833 4.640 0.099 0.000 0.213 1004 D C -0.238 176.063 176.300 0.003 0.000 1.110 1004 D CA 0.070 54.071 54.000 0.001 0.000 0.835 1004 D CB 0.381 41.181 40.800 0.000 0.000 0.965 1004 D HN 0.004 nan 8.370 nan 0.000 0.505 1005 K N 0.130 120.534 120.400 0.007 0.000 2.477 1005 K HA 0.337 4.717 4.320 0.099 0.000 0.255 1005 K C -0.328 176.280 176.600 0.014 0.000 0.952 1005 K CA -0.737 55.555 56.287 0.009 0.000 0.826 1005 K CB 2.550 35.057 32.500 0.011 0.000 1.331 1005 K HN -0.184 nan 8.250 nan 0.000 0.437 1010 V N 6.247 126.266 119.914 0.175 0.000 2.408 1010 V HA 0.117 4.297 4.120 0.099 0.000 0.267 1010 V C 1.121 177.263 176.094 0.081 0.000 1.047 1010 V CA -0.343 62.027 62.300 0.118 0.000 0.937 1010 V CB 1.163 33.072 31.823 0.144 0.000 0.999 1010 V HN 0.727 nan 8.190 nan 0.000 0.472 1011 K N 3.232 123.658 120.400 0.044 0.000 2.025 1011 K HA 0.002 4.382 4.320 0.099 0.000 0.207 1011 K C 0.595 177.213 176.600 0.031 0.000 1.049 1011 K CA 1.132 57.437 56.287 0.030 0.000 0.933 1011 K CB 0.251 32.761 32.500 0.017 0.000 0.714 1011 K HN 0.646 nan 8.250 nan 0.000 0.438 1012 E N 1.464 121.680 120.200 0.027 0.000 2.683 1012 E HA 0.203 4.613 4.350 0.099 0.000 0.224 1012 E C -2.509 174.109 176.600 0.032 0.000 1.046 1012 E CA -1.674 54.741 56.400 0.025 0.000 0.811 1012 E CB 1.258 30.965 29.700 0.012 0.000 1.296 1012 E HN 0.021 nan 8.360 nan 0.000 0.421 1013 P HA 0.058 nan 4.420 nan 0.000 0.268 1013 P C 0.379 177.709 177.300 0.051 0.000 1.204 1013 P CA -0.055 63.090 63.100 0.073 0.000 0.768 1013 P CB 1.182 32.957 31.700 0.124 0.000 0.842 1014 G N 2.337 111.160 108.800 0.039 0.000 3.229 1014 G HA2 0.157 4.176 3.960 0.099 0.000 0.165 1014 G HA3 0.157 4.176 3.960 0.099 0.000 0.165 1014 G C -0.595 174.328 174.900 0.037 0.000 1.753 1014 G CA -0.527 44.594 45.100 0.036 0.000 1.054 1014 G HN 0.652 nan 8.290 nan 0.000 0.544 1015 E N 0.019 120.236 120.200 0.029 0.000 2.351 1015 E HA 0.420 4.829 4.350 0.099 0.000 0.266 1015 E C -0.983 175.616 176.600 -0.002 0.000 1.031 1015 E CA 0.069 56.475 56.400 0.011 0.000 0.911 1015 E CB 0.742 30.448 29.700 0.010 0.000 0.986 1015 E HN 0.056 nan 8.360 nan 0.000 0.446 1016 S N 4.270 119.944 115.700 -0.043 0.000 2.561 1016 S HA 0.335 4.865 4.470 0.099 0.000 0.303 1016 S C -2.374 172.030 174.600 -0.326 0.000 1.110 1016 S CA -1.372 56.746 58.200 -0.137 0.000 1.034 1016 S CB 1.541 64.704 63.200 -0.061 0.000 1.010 1016 S HN 0.516 nan 8.310 nan 0.000 0.482 1017 P HA 0.251 nan 4.420 nan 0.000 0.238 1017 P C 0.898 177.949 177.300 -0.414 0.000 1.794 1017 P CA -0.466 62.477 63.100 -0.261 0.000 1.088 1017 P CB -0.607 30.992 31.700 -0.169 0.000 1.923 1018 I N -2.897 117.354 120.570 -0.533 0.000 2.423 1018 I HA -0.183 4.047 4.170 0.099 0.000 0.254 1018 I C 1.233 177.127 176.117 -0.372 0.000 1.151 1018 I CA 1.301 62.233 61.300 -0.612 0.000 1.421 1018 I CB -0.986 36.641 38.000 -0.621 0.000 1.079 1018 I HN -0.097 nan 8.210 nan 0.000 0.431 1019 F N -0.352 119.678 119.950 0.133 0.000 2.802 1019 F HA 0.049 4.636 4.527 0.099 0.000 0.300 1019 F C 1.786 177.659 175.800 0.121 0.000 1.168 1019 F CA 0.265 58.311 58.000 0.077 0.000 1.433 1019 F CB -0.139 38.929 39.000 0.114 0.000 1.115 1019 F HN 0.210 nan 8.300 nan 0.000 0.582 1020 W N -1.989 119.485 121.300 0.290 0.000 2.870 1020 W HA 0.134 4.855 4.660 0.101 0.000 0.358 1020 W C -0.103 176.769 176.519 0.588 0.000 1.043 1020 W CA -0.221 57.389 57.345 0.440 0.000 1.692 1020 W CB 0.253 29.929 29.460 0.361 0.000 1.100 1020 W HN -0.234 nan 8.180 nan 0.000 0.557 1021 Y N 1.443 121.943 120.300 0.334 0.000 2.309 1021 Y HA 0.402 5.011 4.550 0.099 0.000 0.327 1021 Y C 0.880 176.480 175.900 -0.500 0.000 1.172 1021 Y CA -1.470 56.654 58.100 0.039 0.000 1.280 1021 Y CB 0.232 38.664 38.460 -0.047 0.000 1.234 1021 Y HN -0.235 nan 8.280 nan 0.000 0.512 1022 A N 6.112 128.499 122.820 -0.722 0.000 2.425 1022 A HA 0.248 4.627 4.320 0.099 0.000 0.242 1022 A C -1.524 175.519 177.584 -0.902 0.000 1.077 1022 A CA -1.085 50.128 52.037 -1.373 0.000 0.781 1022 A CB -0.150 18.403 19.000 -0.745 0.000 1.020 1022 A HN 0.582 nan 8.150 nan 0.000 0.494 1023 P HA -0.207 nan 4.420 nan 0.000 0.216 1023 P C 1.275 178.337 177.300 -0.397 0.000 1.153 1023 P CA 1.710 64.496 63.100 -0.524 0.000 0.858 1023 P CB 0.090 31.545 31.700 -0.407 0.000 0.789 1024 E N -0.384 119.576 120.200 -0.400 0.000 2.274 1024 E HA -0.063 4.346 4.350 0.099 0.000 0.194 1024 E C 1.540 177.874 176.600 -0.444 0.000 0.996 1024 E CA 1.169 57.366 56.400 -0.337 0.000 0.840 1024 E CB -1.072 28.465 29.700 -0.271 0.000 0.772 1024 E HN 0.168 nan 8.360 nan 0.000 0.491 1025 S N 1.353 116.684 115.700 -0.615 0.000 2.371 1025 S HA 0.036 4.566 4.470 0.099 0.000 0.224 1025 S C 2.167 176.473 174.600 -0.491 0.000 1.029 1025 S CA 0.748 58.400 58.200 -0.914 0.000 0.978 1025 S CB -0.255 62.093 63.200 -1.419 0.000 0.833 1025 S HN 0.185 nan 8.310 nan 0.000 0.466 1026 L N 1.431 122.476 121.223 -0.296 0.000 2.046 1026 L HA -0.121 4.279 4.340 0.099 0.000 0.208 1026 L C 2.984 179.768 176.870 -0.143 0.000 1.077 1026 L CA 1.671 56.436 54.840 -0.125 0.000 0.747 1026 L CB -1.150 40.819 42.059 -0.150 0.000 0.896 1026 L HN 0.490 nan 8.230 nan 0.000 0.432 1027 T N -3.929 110.509 114.554 -0.195 0.000 2.976 1027 T HA -0.024 4.385 4.350 0.099 0.000 0.257 1027 T C 1.376 175.996 174.700 -0.133 0.000 1.051 1027 T CA 0.733 62.741 62.100 -0.154 0.000 1.141 1027 T CB 0.063 68.833 68.868 -0.163 0.000 0.881 1027 T HN 0.386 nan 8.240 nan 0.000 0.461 1028 E N 0.080 120.176 120.200 -0.174 0.000 2.641 1028 E HA 0.332 4.742 4.350 0.099 0.000 0.224 1028 E C 0.296 176.805 176.600 -0.152 0.000 0.951 1028 E CA -0.060 56.255 56.400 -0.141 0.000 1.102 1028 E CB 0.812 30.431 29.700 -0.135 0.000 1.091 1028 E HN 0.244 nan 8.360 nan 0.000 0.507 1029 S N 1.010 116.565 115.700 -0.241 0.000 3.672 1029 S HA -0.140 4.390 4.470 0.099 0.000 0.319 1029 S C -0.333 174.093 174.600 -0.290 0.000 1.151 1029 S CA 0.672 58.746 58.200 -0.208 0.000 0.911 1029 S CB -0.971 62.247 63.200 0.031 0.000 0.939 1029 S HN 0.209 nan 8.310 nan 0.000 0.524 1030 K N 0.481 120.587 120.400 -0.491 0.000 2.183 1030 K HA 0.571 4.951 4.320 0.099 0.000 0.274 1030 K C -0.552 175.639 176.600 -0.681 0.000 1.009 1030 K CA -0.056 56.004 56.287 -0.379 0.000 0.888 1030 K CB 0.724 33.090 32.500 -0.222 0.000 1.078 1030 K HN 0.199 nan 8.250 nan 0.000 0.459 1031 F N 0.712 120.603 119.950 -0.099 0.000 2.540 1031 F HA 0.355 4.943 4.527 0.100 0.000 0.317 1031 F C 0.393 176.180 175.800 -0.022 0.000 1.104 1031 F CA -0.412 57.536 58.000 -0.085 0.000 0.913 1031 F CB 2.192 41.143 39.000 -0.081 0.000 1.170 1031 F HN 0.604 nan 8.300 nan 0.000 0.450 1032 S N -0.103 115.696 115.700 0.166 0.000 2.672 1032 S HA 0.408 4.938 4.470 0.099 0.000 0.271 1032 S C 0.066 174.767 174.600 0.168 0.000 1.171 1032 S CA -0.826 57.454 58.200 0.133 0.000 0.817 1032 S CB 1.055 64.292 63.200 0.062 0.000 1.150 1032 S HN 0.235 nan 8.310 nan 0.000 0.478 1033 V N 1.322 121.327 119.914 0.151 0.000 2.324 1033 V HA -0.208 3.972 4.120 0.099 0.000 0.250 1033 V C 3.000 179.193 176.094 0.165 0.000 1.060 1033 V CA 2.784 65.200 62.300 0.192 0.000 1.042 1033 V CB -1.715 30.201 31.823 0.156 0.000 0.650 1033 V HN 1.007 nan 8.190 nan 0.000 0.450 1034 A N 0.576 123.456 122.820 0.100 0.000 1.930 1034 A HA -0.190 4.190 4.320 0.099 0.000 0.217 1034 A C 2.545 180.221 177.584 0.153 0.000 1.175 1034 A CA 2.156 54.240 52.037 0.079 0.000 0.627 1034 A CB -0.699 18.329 19.000 0.048 0.000 0.815 1034 A HN 0.706 nan 8.150 nan 0.000 0.443 1035 S N 0.070 115.855 115.700 0.142 0.000 2.383 1035 S HA -0.185 4.345 4.470 0.099 0.000 0.227 1035 S C 1.492 176.297 174.600 0.341 0.000 1.026 1035 S CA 1.445 59.745 58.200 0.166 0.000 0.981 1035 S CB -0.521 62.683 63.200 0.007 0.000 0.818 1035 S HN 0.455 nan 8.310 nan 0.000 0.472 1036 D N 1.577 122.192 120.400 0.358 0.000 2.104 1036 D HA -0.051 4.648 4.640 0.099 0.000 0.194 1036 D C 2.087 178.716 176.300 0.548 0.000 0.994 1036 D CA 1.122 55.405 54.000 0.471 0.000 0.830 1036 D CB -0.626 40.465 40.800 0.485 0.000 0.959 1036 D HN 0.314 nan 8.370 nan 0.000 0.452 1037 V N 0.857 120.958 119.914 0.313 0.000 2.332 1037 V HA -0.218 3.962 4.120 0.099 0.000 0.248 1037 V C 2.172 178.475 176.094 0.349 0.000 1.055 1037 V CA 1.482 63.816 62.300 0.057 0.000 1.038 1037 V CB -0.523 31.125 31.823 -0.290 0.000 0.651 1037 V HN 0.423 nan 8.190 nan 0.000 0.450 1038 W N 1.094 122.527 121.300 0.221 0.000 2.335 1038 W HA -0.227 4.493 4.660 0.099 0.000 0.311 1038 W C 2.502 179.299 176.519 0.463 0.000 1.213 1038 W CA 2.228 59.770 57.345 0.327 0.000 1.274 1038 W CB -0.642 28.986 29.460 0.280 0.000 1.148 1038 W HN 0.327 nan 8.180 nan 0.000 0.498 1039 S N 0.798 116.989 115.700 0.817 0.000 2.368 1039 S HA -0.241 4.289 4.470 0.099 0.000 0.225 1039 S C 1.563 176.525 174.600 0.604 0.000 1.030 1039 S CA 1.660 60.314 58.200 0.756 0.000 0.999 1039 S CB -1.112 62.508 63.200 0.699 0.000 0.844 1039 S HN 0.369 nan 8.310 nan 0.000 0.459 1040 F N 2.743 122.949 119.950 0.427 0.000 2.126 1040 F HA -0.073 4.513 4.527 0.099 0.000 0.299 1040 F C 2.241 178.180 175.800 0.232 0.000 1.096 1040 F CA 1.318 59.528 58.000 0.349 0.000 1.255 1040 F CB -1.050 38.211 39.000 0.436 0.000 0.997 1040 F HN 0.207 nan 8.300 nan 0.000 0.479 1041 G N 0.273 109.076 108.800 0.005 0.000 2.505 1041 G HA2 -0.278 3.742 3.960 0.099 0.000 0.220 1041 G HA3 -0.278 3.742 3.960 0.099 0.000 0.220 1041 G C 1.704 176.651 174.900 0.078 0.000 1.145 1041 G CA 1.511 46.407 45.100 -0.340 0.000 0.761 1041 G HN 0.388 nan 8.290 nan 0.000 0.571 1042 V N 0.324 120.499 119.914 0.434 0.000 2.379 1042 V HA -0.142 4.038 4.120 0.099 0.000 0.245 1042 V C 3.002 179.286 176.094 0.317 0.000 1.044 1042 V CA 1.309 63.834 62.300 0.376 0.000 1.036 1042 V CB -0.366 31.511 31.823 0.089 0.000 0.664 1042 V HN 0.252 nan 8.190 nan 0.000 0.453 1043 V N -0.062 120.025 119.914 0.289 0.000 2.282 1043 V HA -0.288 3.892 4.120 0.099 0.000 0.249 1043 V C 2.424 178.545 176.094 0.046 0.000 1.057 1043 V CA 2.300 64.724 62.300 0.207 0.000 1.032 1043 V CB -0.627 31.281 31.823 0.142 0.000 0.645 1043 V HN 0.502 nan 8.190 nan 0.000 0.447 1044 L N -0.837 120.281 121.223 -0.175 0.000 2.046 1044 L HA -0.163 4.237 4.340 0.099 0.000 0.208 1044 L C 2.243 179.188 176.870 0.125 0.000 1.077 1044 L CA 2.013 56.786 54.840 -0.112 0.000 0.747 1044 L CB -1.008 40.819 42.059 -0.388 0.000 0.896 1044 L HN 0.466 nan 8.230 nan 0.000 0.432 1045 Y N 0.989 121.322 120.300 0.054 0.000 2.014 1045 Y HA -0.359 4.250 4.550 0.099 0.000 0.272 1045 Y C 2.463 178.434 175.900 0.118 0.000 1.164 1045 Y CA 2.463 60.651 58.100 0.146 0.000 1.114 1045 Y CB -0.509 38.100 38.460 0.248 0.000 0.961 1045 Y HN 0.376 nan 8.280 nan 0.000 0.489 1046 E N 0.054 120.322 120.200 0.113 0.000 2.108 1046 E HA -0.305 4.105 4.350 0.099 0.000 0.203 1046 E C 2.240 178.787 176.600 -0.088 0.000 1.022 1046 E CA 2.048 58.469 56.400 0.036 0.000 0.823 1046 E CB -0.553 29.279 29.700 0.221 0.000 0.744 1046 E HN 0.540 nan 8.360 nan 0.000 0.456 1047 L N -0.478 120.704 121.223 -0.069 0.000 2.017 1047 L HA -0.180 4.220 4.340 0.099 0.000 0.208 1047 L C 2.277 178.819 176.870 -0.546 0.000 1.073 1047 L CA 1.127 55.814 54.840 -0.255 0.000 0.745 1047 L CB -0.350 41.583 42.059 -0.211 0.000 0.894 1047 L HN 0.091 nan 8.230 nan 0.000 0.432 1048 F N -0.256 119.480 119.950 -0.356 0.000 2.780 1048 F HA -0.073 4.514 4.527 0.100 0.000 0.299 1048 F C 2.442 178.080 175.800 -0.270 0.000 1.146 1048 F CA 1.096 58.874 58.000 -0.368 0.000 1.428 1048 F CB -0.473 38.367 39.000 -0.267 0.000 1.115 1048 F HN 0.134 nan 8.300 nan 0.000 0.583 1049 T N -4.913 109.509 114.554 -0.220 0.000 3.107 1049 T HA -0.038 4.371 4.350 0.099 0.000 0.249 1049 T C 0.500 175.235 174.700 0.059 0.000 1.096 1049 T CA 0.017 62.038 62.100 -0.132 0.000 1.012 1049 T CB -0.902 67.770 68.868 -0.327 0.000 0.977 1049 T HN 0.312 nan 8.240 nan 0.000 0.527 1050 Y N 0.891 121.136 120.300 -0.091 0.000 3.978 1050 Y HA -0.266 4.343 4.550 0.099 0.000 0.219 1050 Y C 0.819 176.699 175.900 -0.033 0.000 1.153 1050 Y CA 0.287 58.352 58.100 -0.058 0.000 1.718 1050 Y CB -2.608 35.826 38.460 -0.043 0.000 1.541 1050 Y HN 0.363 nan 8.280 nan 0.000 0.640 1051 I N -1.344 119.257 120.570 0.052 0.000 6.133 1051 I HA -0.335 3.895 4.170 0.099 0.000 0.126 1051 I C 0.811 176.965 176.117 0.061 0.000 1.819 1051 I CA 1.450 62.786 61.300 0.060 0.000 2.061 1051 I CB -0.961 37.081 38.000 0.071 0.000 3.437 1051 I HN 0.526 nan 8.210 nan 0.000 0.177 1052 E N 2.353 122.585 120.200 0.054 0.000 2.493 1052 E HA -0.005 4.405 4.350 0.099 0.000 0.255 1052 E C 1.535 178.156 176.600 0.035 0.000 0.999 1052 E CA 0.410 56.833 56.400 0.039 0.000 0.934 1052 E CB 0.726 30.445 29.700 0.030 0.000 0.940 1052 E HN 0.470 nan 8.360 nan 0.000 0.473 1053 K N 2.241 122.662 120.400 0.035 0.000 2.063 1053 K HA -0.219 4.161 4.320 0.099 0.000 0.208 1053 K C 1.657 178.272 176.600 0.025 0.000 1.048 1053 K CA 1.920 58.230 56.287 0.037 0.000 0.928 1053 K CB -0.230 32.290 32.500 0.033 0.000 0.713 1053 K HN 0.425 nan 8.250 nan 0.000 0.442 1054 S N -0.182 115.526 115.700 0.014 0.000 2.555 1054 S HA 0.077 4.606 4.470 0.099 0.000 0.230 1054 S C 1.333 175.933 174.600 0.000 0.000 0.978 1054 S CA 0.280 58.481 58.200 0.002 0.000 0.934 1054 S CB 0.078 63.278 63.200 -0.001 0.000 0.766 1054 S HN 0.162 nan 8.310 nan 0.000 0.533 1055 K N 2.174 122.584 120.400 0.016 0.000 2.358 1055 K HA 0.274 4.653 4.320 0.099 0.000 0.197 1055 K C 0.848 177.500 176.600 0.087 0.000 1.025 1055 K CA 0.157 56.467 56.287 0.038 0.000 1.104 1055 K CB 0.319 32.828 32.500 0.016 0.000 0.855 1055 K HN 0.618 nan 8.250 nan 0.000 0.531 1056 S N 0.805 116.538 115.700 0.056 0.000 2.589 1056 S HA 0.142 4.672 4.470 0.099 0.000 0.265 1056 S C -1.770 172.813 174.600 -0.029 0.000 1.342 1056 S CA -0.814 57.436 58.200 0.083 0.000 1.005 1056 S CB 1.032 64.290 63.200 0.098 0.000 0.909 1056 S HN -0.170 nan 8.310 nan 0.000 0.555 1057 P HA -0.003 nan 4.420 nan 0.000 0.214 1057 P C -1.508 175.531 177.300 -0.434 0.000 1.163 1057 P CA 1.366 64.215 63.100 -0.418 0.000 0.883 1057 P CB -1.232 30.023 31.700 -0.741 0.000 0.788 1058 P HA -0.211 nan 4.420 nan 0.000 0.215 1058 P C 1.503 178.474 177.300 -0.549 0.000 1.157 1058 P CA 2.218 64.759 63.100 -0.931 0.000 0.874 1058 P CB -0.684 30.812 31.700 -0.340 0.000 0.790 1059 A N 0.105 122.765 122.820 -0.266 0.000 1.851 1059 A HA -0.257 4.122 4.320 0.099 0.000 0.216 1059 A C 2.218 179.691 177.584 -0.186 0.000 1.195 1059 A CA 1.838 53.775 52.037 -0.167 0.000 0.622 1059 A CB -1.336 17.614 19.000 -0.084 0.000 0.831 1059 A HN 0.102 nan 8.150 nan 0.000 0.444 1060 E N -0.682 119.374 120.200 -0.240 0.000 2.038 1060 E HA -0.200 4.210 4.350 0.099 0.000 0.195 1060 E C 1.833 178.278 176.600 -0.259 0.000 1.000 1060 E CA 1.322 57.550 56.400 -0.286 0.000 0.803 1060 E CB -0.603 28.823 29.700 -0.456 0.000 0.750 1060 E HN 0.631 nan 8.360 nan 0.000 0.448 1061 F N 0.603 120.378 119.950 -0.291 0.000 2.161 1061 F HA -0.173 4.413 4.527 0.099 0.000 0.300 1061 F C 2.463 178.180 175.800 -0.138 0.000 1.089 1061 F CA 0.951 58.826 58.000 -0.208 0.000 1.282 1061 F CB -0.464 38.428 39.000 -0.180 0.000 1.010 1061 F HN 0.013 nan 8.300 nan 0.000 0.485 1062 M N -0.526 119.044 119.600 -0.049 0.000 2.086 1062 M HA -0.165 4.374 4.480 0.099 0.000 0.261 1062 M C 2.313 178.616 176.300 0.005 0.000 1.067 1062 M CA 1.334 56.635 55.300 0.000 0.000 1.116 1062 M CB -1.344 31.233 32.600 -0.038 0.000 1.348 1062 M HN 0.097 nan 8.290 nan 0.000 0.407 1063 R N -0.105 120.378 120.500 -0.029 0.000 2.103 1063 R HA -0.152 4.248 4.340 0.099 0.000 0.242 1063 R C 2.197 178.497 176.300 -0.001 0.000 1.142 1063 R CA 1.701 57.788 56.100 -0.022 0.000 0.960 1063 R CB -0.119 30.155 30.300 -0.043 0.000 0.858 1063 R HN 0.306 nan 8.270 nan 0.000 0.439 1064 M N 0.240 119.848 119.600 0.015 0.000 2.132 1064 M HA -0.133 4.407 4.480 0.099 0.000 0.263 1064 M C 2.224 178.566 176.300 0.069 0.000 1.065 1064 M CA 1.564 56.893 55.300 0.048 0.000 1.122 1064 M CB -0.143 32.510 32.600 0.088 0.000 1.365 1064 M HN 0.323 nan 8.290 nan 0.000 0.411 1065 I N -2.246 118.379 120.570 0.092 0.000 3.251 1065 I HA 0.287 4.516 4.170 0.099 0.000 0.277 1065 I C 0.644 176.752 176.117 -0.015 0.000 1.268 1065 I CA 0.350 61.690 61.300 0.067 0.000 1.449 1065 I CB -0.660 37.413 38.000 0.122 0.000 1.083 1065 I HN 0.288 nan 8.210 nan 0.000 0.464 1066 G N 2.173 110.971 108.800 -0.003 0.000 3.209 1066 G HA2 -0.224 3.795 3.960 0.099 0.000 0.686 1066 G HA3 -0.224 3.795 3.960 0.099 0.000 0.686 1066 G C -0.350 174.543 174.900 -0.012 0.000 1.065 1066 G CA -0.083 45.003 45.100 -0.023 0.000 0.812 1066 G HN 0.466 nan 8.290 nan 0.000 0.573 1067 N N 0.585 119.283 118.700 -0.004 0.000 2.573 1067 N HA -0.002 4.798 4.740 0.099 0.000 0.187 1067 N C 1.799 177.315 175.510 0.009 0.000 1.107 1067 N CA 1.085 54.139 53.050 0.008 0.000 0.918 1067 N CB 0.163 38.653 38.487 0.005 0.000 0.966 1067 N HN 0.736 nan 8.380 nan 0.000 0.448 1068 D N -0.376 120.020 120.400 -0.006 0.000 2.349 1068 D HA -0.048 4.652 4.640 0.099 0.000 0.215 1068 D C -0.043 176.253 176.300 -0.007 0.000 1.016 1068 D CA 0.354 54.349 54.000 -0.007 0.000 0.870 1068 D CB 0.150 40.939 40.800 -0.019 0.000 0.917 1068 D HN -0.080 nan 8.370 nan 0.000 0.524 1069 K N 1.442 121.835 120.400 -0.011 0.000 2.368 1069 K HA 0.258 4.637 4.320 0.099 0.000 0.282 1069 K C 0.345 176.978 176.600 0.055 0.000 1.035 1069 K CA 0.075 56.367 56.287 0.007 0.000 0.973 1069 K CB 1.156 33.657 32.500 0.001 0.000 0.957 1069 K HN 0.307 nan 8.250 nan 0.000 0.474 1070 Q N 0.080 119.916 119.800 0.060 0.000 2.423 1070 Q HA 0.521 4.921 4.340 0.099 0.000 0.278 1070 Q C 0.475 176.513 176.000 0.064 0.000 1.097 1070 Q CA -0.673 55.167 55.803 0.062 0.000 0.809 1070 Q CB 2.056 30.819 28.738 0.042 0.000 1.391 1070 Q HN 0.739 nan 8.270 nan 0.000 0.428 1071 G N 1.719 110.555 108.800 0.059 0.000 2.627 1071 G HA2 -0.465 3.555 3.960 0.099 0.000 0.312 1071 G HA3 -0.465 3.555 3.960 0.099 0.000 0.312 1071 G C 0.827 175.759 174.900 0.053 0.000 1.299 1071 G CA 1.021 46.150 45.100 0.048 0.000 0.989 1071 G HN 0.891 nan 8.290 nan 0.000 0.547 1072 Q N -0.625 119.201 119.800 0.045 0.000 2.234 1072 Q HA -0.083 4.317 4.340 0.099 0.000 0.206 1072 Q C 2.464 178.521 176.000 0.094 0.000 0.980 1072 Q CA 2.384 58.218 55.803 0.051 0.000 0.869 1072 Q CB -0.201 28.560 28.738 0.038 0.000 0.912 1072 Q HN 0.578 nan 8.270 nan 0.000 0.436 1073 M N 0.480 120.145 119.600 0.108 0.000 2.358 1073 M HA -0.050 4.490 4.480 0.099 0.000 0.264 1073 M C 2.054 178.545 176.300 0.318 0.000 1.064 1073 M CA 0.936 56.359 55.300 0.205 0.000 1.093 1073 M CB -0.643 32.066 32.600 0.182 0.000 1.401 1073 M HN 0.305 nan 8.290 nan 0.000 0.440 1074 I N -0.526 120.164 120.570 0.200 0.000 2.179 1074 I HA -0.267 3.963 4.170 0.099 0.000 0.242 1074 I C 2.357 178.554 176.117 0.134 0.000 1.088 1074 I CA 1.001 62.414 61.300 0.188 0.000 1.357 1074 I CB -0.501 37.583 38.000 0.141 0.000 1.051 1074 I HN 0.008 nan 8.210 nan 0.000 0.409 1075 V N 0.699 120.650 119.914 0.061 0.000 2.287 1075 V HA -0.322 3.858 4.120 0.099 0.000 0.248 1075 V C 2.301 178.404 176.094 0.015 0.000 1.053 1075 V CA 2.077 64.374 62.300 -0.006 0.000 1.027 1075 V CB -0.828 30.980 31.823 -0.025 0.000 0.646 1075 V HN 0.389 nan 8.190 nan 0.000 0.447 1076 F N 0.541 120.451 119.950 -0.067 0.000 2.126 1076 F HA -0.234 4.352 4.527 0.099 0.000 0.299 1076 F C 2.525 178.194 175.800 -0.218 0.000 1.096 1076 F CA 2.136 60.041 58.000 -0.159 0.000 1.255 1076 F CB -0.417 38.459 39.000 -0.206 0.000 0.997 1076 F HN 0.260 nan 8.300 nan 0.000 0.479 1077 H N -0.719 118.466 119.070 0.191 0.000 2.372 1077 H HA -0.067 4.549 4.556 0.099 0.000 0.301 1077 H C 2.261 177.578 175.328 -0.018 0.000 1.065 1077 H CA 1.447 57.560 56.048 0.109 0.000 1.364 1077 H CB -0.659 29.212 29.762 0.183 0.000 1.406 1077 H HN 0.325 nan 8.280 nan 0.000 0.521 1078 L N 1.324 122.591 121.223 0.074 0.000 2.013 1078 L HA -0.173 4.227 4.340 0.099 0.000 0.212 1078 L C 2.307 179.087 176.870 -0.149 0.000 1.073 1078 L CA 1.341 56.140 54.840 -0.068 0.000 0.753 1078 L CB -0.817 41.153 42.059 -0.149 0.000 0.890 1078 L HN 0.130 nan 8.230 nan 0.000 0.432 1079 I N -0.691 119.763 120.570 -0.193 0.000 2.127 1079 I HA -0.273 3.957 4.170 0.099 0.000 0.241 1079 I C 2.439 178.420 176.117 -0.227 0.000 1.075 1079 I CA 1.290 62.449 61.300 -0.236 0.000 1.334 1079 I CB -0.433 37.396 38.000 -0.284 0.000 1.040 1079 I HN 0.302 nan 8.210 nan 0.000 0.405 1080 E N 0.401 120.426 120.200 -0.292 0.000 2.110 1080 E HA -0.237 4.173 4.350 0.099 0.000 0.193 1080 E C 2.097 178.646 176.600 -0.085 0.000 0.988 1080 E CA 1.124 57.390 56.400 -0.223 0.000 0.804 1080 E CB -0.511 29.023 29.700 -0.275 0.000 0.745 1080 E HN 0.359 nan 8.360 nan 0.000 0.458 1081 L N 0.926 122.127 121.223 -0.036 0.000 1.989 1081 L HA -0.172 4.228 4.340 0.099 0.000 0.211 1081 L C 2.356 179.245 176.870 0.031 0.000 1.071 1081 L CA 1.500 56.358 54.840 0.029 0.000 0.749 1081 L CB -0.618 41.487 42.059 0.076 0.000 0.890 1081 L HN 0.061 nan 8.230 nan 0.000 0.431 1082 L N -0.552 120.671 121.223 -0.001 0.000 2.013 1082 L HA -0.300 4.099 4.340 0.099 0.000 0.212 1082 L C 2.645 179.533 176.870 0.031 0.000 1.073 1082 L CA 1.817 56.681 54.840 0.040 0.000 0.753 1082 L CB -0.711 41.335 42.059 -0.021 0.000 0.890 1082 L HN 0.279 nan 8.230 nan 0.000 0.432 1083 K N 0.173 120.554 120.400 -0.032 0.000 2.160 1083 K HA -0.187 4.192 4.320 0.099 0.000 0.206 1083 K C 1.166 177.767 176.600 0.002 0.000 1.047 1083 K CA 1.808 58.076 56.287 -0.031 0.000 0.930 1083 K CB -0.204 32.251 32.500 -0.075 0.000 0.720 1083 K HN 0.400 nan 8.250 nan 0.000 0.450 1084 N N -0.022 118.685 118.700 0.011 0.000 2.235 1084 N HA 0.101 4.901 4.740 0.099 0.000 0.209 1084 N C -0.844 174.694 175.510 0.046 0.000 1.122 1084 N CA -0.071 52.993 53.050 0.024 0.000 0.845 1084 N CB 0.509 39.007 38.487 0.018 0.000 1.004 1084 N HN 0.164 nan 8.380 nan 0.000 0.499 1085 N N -1.219 117.520 118.700 0.065 0.000 2.882 1085 N HA -0.126 4.673 4.740 0.099 0.000 0.249 1085 N C -0.035 175.528 175.510 0.088 0.000 1.079 1085 N CA 0.131 53.232 53.050 0.085 0.000 0.800 1085 N CB -0.949 37.580 38.487 0.071 0.000 1.124 1085 N HN 0.333 nan 8.380 nan 0.000 0.557 1086 G N 0.272 109.128 108.800 0.092 0.000 2.398 1086 G HA2 0.424 4.444 3.960 0.099 0.000 0.246 1086 G HA3 0.424 4.444 3.960 0.099 0.000 0.246 1086 G C 0.175 175.148 174.900 0.122 0.000 1.289 1086 G CA 0.168 45.328 45.100 0.100 0.000 0.869 1086 G HN 0.090 nan 8.290 nan 0.000 0.543 1087 R N 0.681 121.201 120.500 0.034 0.000 2.764 1087 R HA 0.328 4.727 4.340 0.099 0.000 0.270 1087 R C -0.318 175.781 176.300 -0.334 0.000 1.014 1087 R CA -1.038 54.994 56.100 -0.113 0.000 0.904 1087 R CB 1.205 31.503 30.300 -0.003 0.000 1.236 1087 R HN 0.460 nan 8.270 nan 0.000 0.466 1088 L N 3.690 124.454 121.223 -0.765 0.000 2.456 1088 L HA 0.201 4.601 4.340 0.099 0.000 0.272 1088 L C -1.478 175.244 176.870 -0.246 0.000 1.189 1088 L CA -1.143 53.196 54.840 -0.835 0.000 0.846 1088 L CB 0.156 41.328 42.059 -1.477 0.000 1.111 1088 L HN 0.287 nan 8.230 nan 0.000 0.475 1089 P HA 0.087 nan 4.420 nan 0.000 0.277 1089 P C -0.945 176.437 177.300 0.136 0.000 1.271 1089 P CA -0.760 62.363 63.100 0.038 0.000 0.795 1089 P CB 0.597 32.286 31.700 -0.018 0.000 1.101 1090 R N 1.347 121.668 120.500 -0.299 0.000 2.370 1090 R HA 0.231 4.631 4.340 0.099 0.000 0.309 1090 R C -2.131 174.076 176.300 -0.154 0.000 1.059 1090 R CA -1.283 54.461 56.100 -0.594 0.000 0.981 1090 R CB -0.523 28.972 30.300 -1.341 0.000 0.972 1090 R HN 0.337 nan 8.270 nan 0.000 0.437 1091 P HA 0.046 nan 4.420 nan 0.000 0.274 1091 P C -1.006 176.288 177.300 -0.010 0.000 1.231 1091 P CA -0.406 62.682 63.100 -0.021 0.000 0.790 1091 P CB 0.510 32.149 31.700 -0.101 0.000 0.951 1092 D N 0.843 121.251 120.400 0.015 0.000 2.531 1092 D HA 0.221 4.920 4.640 0.099 0.000 0.239 1092 D C 1.487 177.843 176.300 0.092 0.000 1.144 1092 D CA 2.185 56.205 54.000 0.032 0.000 0.869 1092 D CB -0.317 40.501 40.800 0.030 0.000 1.160 1092 D HN 0.661 nan 8.370 nan 0.000 0.484 1093 G N 2.757 111.608 108.800 0.085 0.000 2.205 1093 G HA2 -0.309 3.711 3.960 0.099 0.000 0.261 1093 G HA3 -0.309 3.711 3.960 0.099 0.000 0.261 1093 G C 0.696 175.731 174.900 0.224 0.000 0.980 1093 G CA 0.132 45.333 45.100 0.167 0.000 0.632 1093 G HN 0.814 nan 8.290 nan 0.000 0.533 1094 C N 3.456 122.814 119.300 0.096 0.000 2.629 1094 C HA 0.557 5.077 4.460 0.099 0.000 0.410 1094 C C -1.112 173.831 174.990 -0.079 0.000 1.339 1094 C CA -1.677 57.315 59.018 -0.045 0.000 1.810 1094 C CB -0.119 27.533 27.740 -0.147 0.000 2.549 1094 C HN 0.414 nan 8.230 nan 0.000 0.589 1095 P HA 0.044 nan 4.420 nan 0.000 0.263 1095 P C 0.373 177.617 177.300 -0.093 0.000 1.175 1095 P CA 0.554 63.616 63.100 -0.063 0.000 0.761 1095 P CB 0.510 32.159 31.700 -0.086 0.000 0.794 1096 D N 3.282 123.663 120.400 -0.032 0.000 2.219 1096 D HA -0.176 4.524 4.640 0.099 0.000 0.205 1096 D C 1.322 177.618 176.300 -0.008 0.000 0.970 1096 D CA 1.042 55.046 54.000 0.007 0.000 0.851 1096 D CB -0.366 40.447 40.800 0.021 0.000 0.943 1096 D HN 0.530 nan 8.370 nan 0.000 0.488 1097 E N 1.323 121.495 120.200 -0.046 0.000 2.268 1097 E HA -0.117 4.292 4.350 0.099 0.000 0.195 1097 E C 2.203 178.729 176.600 -0.123 0.000 0.995 1097 E CA 0.330 56.689 56.400 -0.067 0.000 0.836 1097 E CB -0.415 29.256 29.700 -0.048 0.000 0.763 1097 E HN 0.359 nan 8.360 nan 0.000 0.491 1098 I N 0.091 120.546 120.570 -0.192 0.000 2.400 1098 I HA -0.179 4.050 4.170 0.099 0.000 0.248 1098 I C 2.441 178.393 176.117 -0.276 0.000 1.109 1098 I CA 0.634 61.746 61.300 -0.313 0.000 1.425 1098 I CB -0.354 37.261 38.000 -0.642 0.000 1.094 1098 I HN -0.055 nan 8.210 nan 0.000 0.425 1099 Y N 1.617 121.724 120.300 -0.322 0.000 2.151 1099 Y HA -0.311 4.298 4.550 0.099 0.000 0.284 1099 Y C 2.449 178.206 175.900 -0.238 0.000 1.166 1099 Y CA 1.636 59.588 58.100 -0.248 0.000 1.163 1099 Y CB -0.387 37.982 38.460 -0.152 0.000 0.974 1099 Y HN 0.079 nan 8.280 nan 0.000 0.511 1100 M N -0.681 118.764 119.600 -0.258 0.000 2.080 1100 M HA -0.281 4.259 4.480 0.099 0.000 0.260 1100 M C 2.164 178.254 176.300 -0.350 0.000 1.068 1100 M CA 2.131 57.256 55.300 -0.293 0.000 1.109 1100 M CB -0.586 31.925 32.600 -0.149 0.000 1.342 1100 M HN 0.242 nan 8.290 nan 0.000 0.405 1101 I N -0.080 120.311 120.570 -0.298 0.000 2.163 1101 I HA -0.359 3.871 4.170 0.099 0.000 0.243 1101 I C 2.550 178.379 176.117 -0.480 0.000 1.085 1101 I CA 1.512 62.640 61.300 -0.286 0.000 1.347 1101 I CB -0.485 37.418 38.000 -0.162 0.000 1.044 1101 I HN 0.366 nan 8.210 nan 0.000 0.408 1102 M N 0.483 119.681 119.600 -0.671 0.000 2.110 1102 M HA -0.260 4.280 4.480 0.099 0.000 0.257 1102 M C 2.570 177.996 176.300 -1.456 0.000 1.071 1102 M CA 2.892 57.445 55.300 -1.246 0.000 1.096 1102 M CB -1.013 30.836 32.600 -1.251 0.000 1.300 1102 M HN 0.465 nan 8.290 nan 0.000 0.411 1103 T N -2.051 111.898 114.554 -1.008 0.000 2.881 1103 T HA -0.204 4.206 4.350 0.099 0.000 0.270 1103 T C 1.456 175.919 174.700 -0.395 0.000 1.068 1103 T CA 1.708 63.454 62.100 -0.590 0.000 1.131 1103 T CB -0.501 68.069 68.868 -0.496 0.000 0.871 1103 T HN 0.606 nan 8.240 nan 0.000 0.479 1104 E N 0.047 120.007 120.200 -0.401 0.000 2.158 1104 E HA -0.060 4.349 4.350 0.099 0.000 0.191 1104 E C 2.035 178.503 176.600 -0.220 0.000 0.982 1104 E CA 0.950 57.205 56.400 -0.242 0.000 0.823 1104 E CB -0.483 29.095 29.700 -0.202 0.000 0.766 1104 E HN 0.605 nan 8.360 nan 0.000 0.468 1105 C N 0.855 119.939 119.300 -0.360 0.000 2.425 1105 C HA -0.087 4.432 4.460 0.099 0.000 0.277 1105 C C 1.267 176.137 174.990 -0.200 0.000 1.280 1105 C CA 0.155 59.001 59.018 -0.287 0.000 1.744 1105 C CB -1.170 26.337 27.740 -0.389 0.000 1.989 1105 C HN 0.606 nan 8.230 nan 0.000 0.491 1106 W N 2.089 123.136 121.300 -0.423 0.000 3.314 1106 W HA 0.276 4.995 4.660 0.099 0.000 0.413 1106 W C 0.568 177.017 176.519 -0.117 0.000 1.007 1106 W CA -0.684 56.183 57.345 -0.797 0.000 1.881 1106 W CB -1.713 27.136 29.460 -1.017 0.000 0.928 1106 W HN 0.362 nan 8.180 nan 0.000 0.818 1107 N N 1.090 119.944 118.700 0.257 0.000 2.458 1107 N HA -0.006 4.794 4.740 0.099 0.000 0.270 1107 N C 0.917 176.637 175.510 0.350 0.000 1.102 1107 N CA 0.212 53.408 53.050 0.243 0.000 0.967 1107 N CB 0.547 39.105 38.487 0.119 0.000 1.078 1107 N HN 0.186 nan 8.380 nan 0.000 0.471 1108 N N 1.723 120.583 118.700 0.266 0.000 2.272 1108 N HA -0.177 4.623 4.740 0.099 0.000 0.185 1108 N C 0.052 175.610 175.510 0.080 0.000 1.014 1108 N CA 0.597 53.743 53.050 0.160 0.000 0.870 1108 N CB 0.015 38.555 38.487 0.089 0.000 0.975 1108 N HN 0.486 nan 8.380 nan 0.000 0.433 1109 N N 1.187 119.933 118.700 0.077 0.000 2.439 1109 N HA -0.000 4.800 4.740 0.099 0.000 0.243 1109 N C 1.154 176.692 175.510 0.046 0.000 1.088 1109 N CA -0.179 52.895 53.050 0.039 0.000 0.940 1109 N CB 1.067 39.571 38.487 0.030 0.000 1.180 1109 N HN 0.024 nan 8.380 nan 0.000 0.505 1110 V N 2.610 122.540 119.914 0.026 0.000 2.324 1110 V HA -0.216 3.964 4.120 0.099 0.000 0.250 1110 V C 1.559 177.666 176.094 0.022 0.000 1.060 1110 V CA 1.618 63.936 62.300 0.029 0.000 1.042 1110 V CB -0.560 31.261 31.823 -0.003 0.000 0.650 1110 V HN 0.446 nan 8.190 nan 0.000 0.450 1111 N N 0.345 119.050 118.700 0.009 0.000 2.364 1111 N HA -0.123 4.677 4.740 0.099 0.000 0.183 1111 N C 1.909 177.419 175.510 0.000 0.000 1.022 1111 N CA 1.583 54.634 53.050 0.001 0.000 0.883 1111 N CB -0.436 38.049 38.487 -0.003 0.000 0.965 1111 N HN 0.716 nan 8.380 nan 0.000 0.438 1112 Q N -0.138 119.667 119.800 0.008 0.000 2.444 1112 Q HA 0.123 4.522 4.340 0.099 0.000 0.206 1112 Q C -0.182 175.816 176.000 -0.004 0.000 0.948 1112 Q CA 0.044 55.849 55.803 0.002 0.000 0.946 1112 Q CB 0.375 29.118 28.738 0.008 0.000 1.027 1112 Q HN 0.271 nan 8.270 nan 0.000 0.513 1113 R N 1.890 122.393 120.500 0.005 0.000 2.490 1113 R HA 0.178 4.578 4.340 0.099 0.000 0.280 1113 R C -2.144 174.117 176.300 -0.065 0.000 1.077 1113 R CA -1.472 54.618 56.100 -0.016 0.000 1.065 1113 R CB -0.020 30.294 30.300 0.022 0.000 1.003 1113 R HN 0.037 nan 8.270 nan 0.000 0.470 1114 P HA 0.001 nan 4.420 nan 0.000 0.274 1114 P C -0.550 176.637 177.300 -0.187 0.000 1.260 1114 P CA -0.422 62.606 63.100 -0.119 0.000 0.793 1114 P CB 0.698 32.325 31.700 -0.121 0.000 1.048 1115 S N -0.989 114.614 115.700 -0.161 0.000 2.672 1115 S HA 0.316 4.846 4.470 0.099 0.000 0.276 1115 S C 0.958 175.420 174.600 -0.231 0.000 1.207 1115 S CA -0.496 57.596 58.200 -0.179 0.000 1.002 1115 S CB 0.196 63.358 63.200 -0.063 0.000 0.998 1115 S HN 0.283 nan 8.310 nan 0.000 0.542 1116 F N 0.401 120.301 119.950 -0.083 0.000 2.293 1116 F HA 0.093 4.681 4.527 0.102 0.000 0.300 1116 F C 2.783 178.521 175.800 -0.104 0.000 1.086 1116 F CA 0.944 58.857 58.000 -0.146 0.000 1.375 1116 F CB -0.108 38.800 39.000 -0.154 0.000 1.045 1116 F HN 0.615 nan 8.300 nan 0.000 0.516 1117 R N 0.698 121.261 120.500 0.105 0.000 2.081 1117 R HA -0.161 4.238 4.340 0.099 0.000 0.235 1117 R C 1.469 177.784 176.300 0.026 0.000 1.131 1117 R CA 1.985 58.121 56.100 0.060 0.000 0.960 1117 R CB -0.367 29.960 30.300 0.045 0.000 0.856 1117 R HN 0.163 nan 8.270 nan 0.000 0.436 1118 D N 0.613 121.011 120.400 -0.003 0.000 2.149 1118 D HA -0.097 4.603 4.640 0.099 0.000 0.201 1118 D C 2.047 178.336 176.300 -0.018 0.000 0.972 1118 D CA 0.769 54.760 54.000 -0.016 0.000 0.835 1118 D CB -0.110 40.670 40.800 -0.033 0.000 0.966 1118 D HN 0.233 nan 8.370 nan 0.000 0.476 1119 L N 0.758 121.958 121.223 -0.039 0.000 2.042 1119 L HA -0.175 4.224 4.340 0.099 0.000 0.210 1119 L C 2.496 179.374 176.870 0.012 0.000 1.076 1119 L CA 1.363 56.183 54.840 -0.032 0.000 0.749 1119 L CB -0.360 41.627 42.059 -0.120 0.000 0.893 1119 L HN -0.022 nan 8.230 nan 0.000 0.432 1120 A N -0.231 122.603 122.820 0.022 0.000 1.873 1120 A HA -0.150 4.229 4.320 0.099 0.000 0.215 1120 A C 2.259 179.867 177.584 0.039 0.000 1.186 1120 A CA 1.257 53.318 52.037 0.041 0.000 0.616 1120 A CB -0.729 18.298 19.000 0.046 0.000 0.823 1120 A HN 0.323 nan 8.150 nan 0.000 0.442 1121 L N -0.926 120.314 121.223 0.029 0.000 2.021 1121 L HA -0.274 4.126 4.340 0.099 0.000 0.215 1121 L C 2.945 179.828 176.870 0.021 0.000 1.074 1121 L CA 1.866 56.719 54.840 0.023 0.000 0.760 1121 L CB -0.410 41.658 42.059 0.015 0.000 0.889 1121 L HN 0.381 nan 8.230 nan 0.000 0.433 1122 R N -1.025 119.484 120.500 0.016 0.000 2.075 1122 R HA -0.117 4.282 4.340 0.099 0.000 0.232 1122 R C 2.196 178.511 176.300 0.025 0.000 1.126 1122 R CA 1.243 57.350 56.100 0.012 0.000 0.963 1122 R CB -0.328 29.973 30.300 0.000 0.000 0.858 1122 R HN 0.203 nan 8.270 nan 0.000 0.435 1123 V N 1.379 121.320 119.914 0.045 0.000 2.358 1123 V HA -0.211 3.968 4.120 0.099 0.000 0.246 1123 V C 1.489 177.617 176.094 0.057 0.000 1.047 1123 V CA 1.809 64.150 62.300 0.067 0.000 1.035 1123 V CB -0.358 31.536 31.823 0.118 0.000 0.658 1123 V HN 0.253 nan 8.190 nan 0.000 0.452 1124 D N -0.549 119.880 120.400 0.050 0.000 2.144 1124 D HA -0.183 4.517 4.640 0.099 0.000 0.199 1124 D C 2.161 178.479 176.300 0.031 0.000 0.984 1124 D CA 1.247 55.271 54.000 0.041 0.000 0.834 1124 D CB -0.180 40.642 40.800 0.037 0.000 0.955 1124 D HN 0.412 nan 8.370 nan 0.000 0.465 1125 Q N 0.702 120.517 119.800 0.026 0.000 2.050 1125 Q HA -0.086 4.314 4.340 0.099 0.000 0.202 1125 Q C 2.118 178.130 176.000 0.021 0.000 0.980 1125 Q CA 1.156 56.971 55.803 0.019 0.000 0.840 1125 Q CB -0.449 28.296 28.738 0.013 0.000 0.898 1125 Q HN 0.327 nan 8.270 nan 0.000 0.424 1126 I N -0.115 120.469 120.570 0.023 0.000 2.208 1126 I HA -0.328 3.902 4.170 0.099 0.000 0.245 1126 I C 2.398 178.536 176.117 0.035 0.000 1.097 1126 I CA 1.423 62.738 61.300 0.025 0.000 1.363 1126 I CB -0.281 37.733 38.000 0.022 0.000 1.051 1126 I HN 0.178 nan 8.210 nan 0.000 0.413 1127 R N 0.480 121.004 120.500 0.040 0.000 2.083 1127 R HA -0.229 4.170 4.340 0.099 0.000 0.237 1127 R C 2.025 178.343 176.300 0.030 0.000 1.137 1127 R CA 2.121 58.245 56.100 0.039 0.000 0.951 1127 R CB -0.554 29.768 30.300 0.036 0.000 0.851 1127 R HN 0.306 nan 8.270 nan 0.000 0.434 1128 D N 0.122 120.537 120.400 0.025 0.000 2.133 1128 D HA -0.163 4.537 4.640 0.099 0.000 0.195 1128 D C 1.376 177.688 176.300 0.019 0.000 0.997 1128 D CA 1.575 55.587 54.000 0.020 0.000 0.840 1128 D CB -0.103 40.708 40.800 0.017 0.000 0.947 1128 D HN 0.261 nan 8.370 nan 0.000 0.452 1129 N N -1.265 117.448 118.700 0.021 0.000 2.106 1129 N HA -0.060 4.740 4.740 0.099 0.000 0.188 1129 N C 0.531 176.055 175.510 0.024 0.000 1.029 1129 N CA 0.371 53.433 53.050 0.020 0.000 0.848 1129 N CB 0.013 38.511 38.487 0.019 0.000 1.007 1129 N HN 0.197 nan 8.380 nan 0.000 0.423 1130 M N 0.000 119.619 119.600 0.032 0.000 2.572 1130 M HA 0.000 4.540 4.480 0.099 0.000 0.227 1130 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1130 M CB 0.000 32.633 32.600 0.056 0.000 1.302 1130 M HN 0.000 nan 8.290 nan 0.000 0.411