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 2w1i_1_A DATA FIRST_RESID 843 DATA SEQUENCE QFEERHLKFL QQLGKGNFGS VEMCRYDPLQ DNTGEVVAVK KLQHSTEEHL DATA SEQUENCE RDFEREIEIL KSLQHDNIVK YKGVCYSXXX XNLKLIMEYL PYGSLRDYLQ DATA SEQUENCE KHKERIDHIK LLQYTSQICK GMEYLGTKRY IHRDLATRNI LVENENRVKI DATA SEQUENCE GDFGLTKVLP QDKEXXKVKE PGESPIFWYA PESLTESKFS VASDVWSFGV DATA SEQUENCE VLYELFTYIE KSKSPPAEFM RMIGNDKQGQ MIVFHLIELL KNNGRLPRPD DATA SEQUENCE GCPDEIYMIM TECWNNNVNQ RPSFRDLALR VDQIRDQMAG 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 843 Q HA 0.000 nan 4.340 nan 0.000 0.214 843 Q C 0.000 175.928 176.000 -0.121 0.000 1.003 843 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 843 Q CB 0.000 28.807 28.738 0.115 0.000 1.108 844 F N 0.837 120.729 119.950 -0.097 0.000 2.436 844 F HA 0.312 4.837 4.527 -0.004 0.000 0.340 844 F C 0.772 176.612 175.800 0.067 0.000 1.113 844 F CA -0.599 57.271 58.000 -0.216 0.000 1.022 844 F CB 1.283 40.039 39.000 -0.408 0.000 1.128 844 F HN 0.185 nan 8.300 nan 0.000 0.466 845 E N 2.769 123.241 120.200 0.454 0.000 2.115 845 E HA 0.075 4.423 4.350 -0.004 0.000 0.282 845 E C 1.000 177.771 176.600 0.286 0.000 0.987 845 E CA -0.139 56.457 56.400 0.326 0.000 0.797 845 E CB 1.168 31.017 29.700 0.249 0.000 1.086 845 E HN 0.689 nan 8.360 nan 0.000 0.397 846 E N 4.445 124.749 120.200 0.172 0.000 2.217 846 E HA -0.316 4.032 4.350 -0.004 0.000 0.219 846 E C 1.698 178.345 176.600 0.079 0.000 1.070 846 E CA 2.672 59.144 56.400 0.121 0.000 0.889 846 E CB 0.020 29.765 29.700 0.075 0.000 0.768 846 E HN 0.605 nan 8.360 nan 0.000 0.465 847 R N -1.215 119.257 120.500 -0.047 0.000 2.189 847 R HA -0.076 4.261 4.340 -0.004 0.000 0.218 847 R C 1.492 177.736 176.300 -0.093 0.000 1.074 847 R CA 1.723 57.757 56.100 -0.111 0.000 0.991 847 R CB -0.572 29.607 30.300 -0.201 0.000 0.883 847 R HN 0.426 nan 8.270 nan 0.000 0.457 848 H N -0.184 118.927 119.070 0.067 0.000 2.548 848 H HA 0.153 4.706 4.556 -0.004 0.000 0.265 848 H C -0.254 175.092 175.328 0.030 0.000 0.969 848 H CA -0.684 55.323 56.048 -0.067 0.000 1.155 848 H CB 0.392 29.926 29.762 -0.380 0.000 1.394 848 H HN -0.032 nan 8.280 nan 0.000 0.570 849 L N 2.755 124.146 121.223 0.280 0.000 2.456 849 L HA 0.069 4.406 4.340 -0.004 0.000 0.277 849 L C 0.027 176.998 176.870 0.167 0.000 1.124 849 L CA 0.264 55.261 54.840 0.261 0.000 0.880 849 L CB 0.183 42.383 42.059 0.235 0.000 1.192 849 L HN 0.116 nan 8.230 nan 0.000 0.463 850 K N 4.940 125.424 120.400 0.139 0.000 2.265 850 K HA 0.254 4.572 4.320 -0.004 0.000 0.267 850 K C -0.389 176.293 176.600 0.136 0.000 0.994 850 K CA -0.781 55.579 56.287 0.122 0.000 0.860 850 K CB 1.327 33.872 32.500 0.076 0.000 1.099 850 K HN 0.219 nan 8.250 nan 0.000 0.448 851 F N 3.802 123.764 119.950 0.021 0.000 2.572 851 F HA -0.050 4.475 4.527 -0.004 0.000 0.370 851 F C 0.494 176.292 175.800 -0.004 0.000 1.103 851 F CA 0.384 58.390 58.000 0.009 0.000 1.286 851 F CB 0.434 39.439 39.000 0.010 0.000 1.105 851 F HN 0.481 nan 8.300 nan 0.000 0.583 852 L N 2.832 123.608 121.223 -0.746 0.000 2.675 852 L HA 0.232 4.570 4.340 -0.004 0.000 0.178 852 L C -0.303 176.018 176.870 -0.914 0.000 1.135 852 L CA -0.071 54.429 54.840 -0.567 0.000 0.855 852 L CB -0.143 41.696 42.059 -0.368 0.000 1.235 852 L HN 0.662 nan 8.230 nan 0.000 0.499 853 Q N -0.952 118.160 119.800 -1.146 0.000 2.534 853 Q HA 0.358 4.696 4.340 -0.004 0.000 0.290 853 Q C -1.506 174.191 176.000 -0.504 0.000 0.991 853 Q CA -0.950 54.406 55.803 -0.746 0.000 0.783 853 Q CB 1.536 30.126 28.738 -0.247 0.000 1.470 853 Q HN -0.066 nan 8.270 nan 0.000 0.406 854 Q N 0.741 120.563 119.800 0.036 0.000 2.421 854 Q HA 0.201 4.539 4.340 -0.004 0.000 0.255 854 Q C 0.298 176.326 176.000 0.047 0.000 1.013 854 Q CA 0.406 56.296 55.803 0.145 0.000 0.895 854 Q CB 1.056 29.906 28.738 0.186 0.000 1.271 854 Q HN 0.751 nan 8.270 nan 0.000 0.460 855 L N -0.649 120.615 121.223 0.068 0.000 2.515 855 L HA 0.383 4.720 4.340 -0.004 0.000 0.202 855 L C 0.932 177.838 176.870 0.060 0.000 1.056 855 L CA 0.536 55.419 54.840 0.071 0.000 0.847 855 L CB 0.563 42.682 42.059 0.100 0.000 1.131 855 L HN 0.784 nan 8.230 nan 0.000 0.484 856 G N -0.279 108.554 108.800 0.056 0.000 2.328 856 G HA2 0.323 4.281 3.960 -0.004 0.000 0.295 856 G HA3 0.323 4.281 3.960 -0.004 0.000 0.295 856 G C -2.009 172.906 174.900 0.026 0.000 1.413 856 G CA -0.720 44.402 45.100 0.036 0.000 0.817 856 G HN -0.237 nan 8.290 nan 0.000 0.546 857 K N -0.506 119.898 120.400 0.007 0.000 2.138 857 K HA 0.718 5.036 4.320 -0.004 0.000 0.263 857 K C 0.624 177.201 176.600 -0.038 0.000 0.965 857 K CA 0.301 56.582 56.287 -0.011 0.000 0.868 857 K CB 1.940 34.431 32.500 -0.014 0.000 1.083 857 K HN 0.813 nan 8.250 nan 0.000 0.443 858 G N 0.504 109.266 108.800 -0.064 0.000 3.107 858 G HA2 0.098 4.056 3.960 -0.004 0.000 0.232 858 G HA3 0.098 4.056 3.960 -0.004 0.000 0.232 858 G C -0.691 174.116 174.900 -0.155 0.000 1.339 858 G CA -0.545 44.485 45.100 -0.116 0.000 1.033 858 G HN 0.552 nan 8.290 nan 0.000 0.567 859 N N 0.958 119.510 118.700 -0.248 0.000 2.744 859 N HA 0.120 4.857 4.740 -0.004 0.000 0.290 859 N C 0.140 175.406 175.510 -0.406 0.000 1.206 859 N CA 0.406 53.297 53.050 -0.266 0.000 1.119 859 N CB -0.685 37.640 38.487 -0.270 0.000 1.449 859 N HN 0.672 nan 8.380 nan 0.000 0.514 860 F N -1.993 117.898 119.950 -0.099 0.000 1.420 860 F HA -0.083 4.441 4.527 -0.005 0.000 0.405 860 F C 0.075 175.737 175.800 -0.229 0.000 0.513 860 F CA 0.092 57.998 58.000 -0.158 0.000 2.478 860 F CB -1.584 37.369 39.000 -0.077 0.000 3.358 860 F HN 0.094 nan 8.300 nan 0.000 0.217 861 G N 0.338 109.257 108.800 0.198 0.000 3.212 861 G HA2 0.672 4.630 3.960 -0.004 0.000 0.188 861 G HA3 0.672 4.630 3.960 -0.004 0.000 0.188 861 G C -0.953 173.940 174.900 -0.011 0.000 1.254 861 G CA -0.309 44.813 45.100 0.037 0.000 0.957 861 G HN 0.856 nan 8.290 nan 0.000 0.596 862 S N -2.121 113.571 115.700 -0.013 0.000 2.550 862 S HA 0.595 5.063 4.470 -0.004 0.000 0.270 862 S C -1.631 172.997 174.600 0.047 0.000 1.145 862 S CA -0.473 57.738 58.200 0.019 0.000 0.852 862 S CB 1.797 65.014 63.200 0.030 0.000 1.119 862 S HN 0.763 nan 8.310 nan 0.000 0.465 863 V N 3.498 123.450 119.914 0.062 0.000 2.483 863 V HA 0.568 4.686 4.120 -0.004 0.000 0.297 863 V C -0.546 175.605 176.094 0.095 0.000 1.027 863 V CA -0.631 61.717 62.300 0.080 0.000 0.855 863 V CB 1.473 33.338 31.823 0.070 0.000 0.995 863 V HN 0.906 nan 8.190 nan 0.000 0.424 864 E N 3.488 123.749 120.200 0.102 0.000 2.244 864 E HA 0.550 4.898 4.350 -0.004 0.000 0.266 864 E C -0.696 175.901 176.600 -0.005 0.000 0.914 864 E CA -0.902 55.549 56.400 0.085 0.000 0.794 864 E CB 2.722 32.542 29.700 0.201 0.000 1.210 864 E HN 0.659 nan 8.360 nan 0.000 0.414 865 M N 2.504 122.022 119.600 -0.138 0.000 2.120 865 M HA 0.297 4.775 4.480 -0.004 0.000 0.354 865 M C -1.450 174.684 176.300 -0.277 0.000 1.287 865 M CA -0.063 55.094 55.300 -0.237 0.000 1.103 865 M CB 0.120 32.510 32.600 -0.350 0.000 1.623 865 M HN 0.572 nan 8.290 nan 0.000 0.471 866 C N 3.685 122.885 119.300 -0.167 0.000 2.889 866 C HA 0.613 5.071 4.460 -0.004 0.000 0.307 866 C C -0.328 174.636 174.990 -0.044 0.000 1.251 866 C CA -0.939 58.030 59.018 -0.081 0.000 1.593 866 C CB 2.343 30.102 27.740 0.031 0.000 2.104 866 C HN 0.913 nan 8.230 nan 0.000 0.476 867 R N 0.969 121.473 120.500 0.007 0.000 2.265 867 R HA 0.344 4.681 4.340 -0.004 0.000 0.328 867 R C -1.486 174.900 176.300 0.145 0.000 0.969 867 R CA -0.362 55.767 56.100 0.048 0.000 0.832 867 R CB 0.455 30.755 30.300 -0.000 0.000 1.139 867 R HN 0.782 nan 8.270 nan 0.000 0.457 868 Y N 3.909 124.260 120.300 0.086 0.000 2.624 868 Y HA 0.117 4.665 4.550 -0.004 0.000 0.354 868 Y C -0.743 175.198 175.900 0.068 0.000 1.051 868 Y CA -0.096 58.090 58.100 0.142 0.000 1.377 868 Y CB 0.494 39.110 38.460 0.261 0.000 1.168 868 Y HN 0.564 nan 8.280 nan 0.000 0.525 869 D N 8.455 128.692 120.400 -0.271 0.000 2.443 869 D HA 0.282 4.920 4.640 -0.004 0.000 0.281 869 D C -2.147 173.925 176.300 -0.381 0.000 1.210 869 D CA -1.987 51.870 54.000 -0.238 0.000 0.875 869 D CB 1.061 41.807 40.800 -0.090 0.000 1.125 869 D HN 0.277 nan 8.370 nan 0.000 0.503 870 P HA 0.003 nan 4.420 nan 0.000 0.236 870 P C 1.074 178.075 177.300 -0.499 0.000 1.177 870 P CA 0.337 62.838 63.100 -0.999 0.000 0.773 870 P CB 0.439 31.476 31.700 -1.107 0.000 0.878 871 L N -1.653 119.397 121.223 -0.289 0.000 2.592 871 L HA 0.159 4.497 4.340 -0.004 0.000 0.227 871 L C 0.911 177.720 176.870 -0.103 0.000 1.127 871 L CA 0.073 54.817 54.840 -0.160 0.000 0.884 871 L CB -0.762 41.226 42.059 -0.119 0.000 1.065 871 L HN -0.147 nan 8.230 nan 0.000 0.457 872 Q N -0.154 119.585 119.800 -0.103 0.000 2.196 872 Q HA -0.299 4.039 4.340 -0.004 0.000 0.191 872 Q C 0.988 176.966 176.000 -0.037 0.000 0.656 872 Q CA 1.645 57.418 55.803 -0.050 0.000 1.453 872 Q CB -1.389 27.335 28.738 -0.023 0.000 1.707 872 Q HN 0.788 nan 8.270 nan 0.000 0.731 873 D N -0.597 119.777 120.400 -0.044 0.000 2.349 873 D HA 0.004 4.642 4.640 -0.004 0.000 0.224 873 D C 0.460 176.744 176.300 -0.027 0.000 1.029 873 D CA 0.703 54.684 54.000 -0.031 0.000 0.879 873 D CB -0.134 40.647 40.800 -0.031 0.000 0.906 873 D HN 0.487 nan 8.370 nan 0.000 0.528 874 N N -1.027 117.653 118.700 -0.032 0.000 2.952 874 N HA -0.183 4.555 4.740 -0.004 0.000 0.245 874 N C 0.304 175.800 175.510 -0.022 0.000 1.029 874 N CA 1.139 54.174 53.050 -0.024 0.000 0.870 874 N CB -1.345 37.133 38.487 -0.016 0.000 1.121 874 N HN 0.515 nan 8.380 nan 0.000 0.559 875 T N -3.010 111.528 114.554 -0.026 0.000 3.086 875 T HA 0.309 4.656 4.350 -0.004 0.000 0.250 875 T C 1.189 175.883 174.700 -0.010 0.000 1.074 875 T CA 0.463 62.552 62.100 -0.017 0.000 0.988 875 T CB 0.531 69.388 68.868 -0.018 0.000 0.988 875 T HN 0.344 nan 8.240 nan 0.000 0.530 876 G N 1.272 110.063 108.800 -0.016 0.000 2.699 876 G HA2 0.297 4.254 3.960 -0.004 0.000 0.246 876 G HA3 0.297 4.254 3.960 -0.004 0.000 0.246 876 G C -0.394 174.535 174.900 0.049 0.000 1.219 876 G CA -0.706 44.399 45.100 0.008 0.000 0.866 876 G HN 0.600 nan 8.290 nan 0.000 0.572 877 E N -0.407 119.856 120.200 0.104 0.000 2.415 877 E HA 0.162 4.509 4.350 -0.004 0.000 0.260 877 E C -0.042 176.625 176.600 0.112 0.000 1.016 877 E CA -0.476 55.996 56.400 0.121 0.000 0.924 877 E CB 0.496 30.299 29.700 0.172 0.000 0.961 877 E HN 0.102 nan 8.360 nan 0.000 0.459 878 V N 6.275 126.216 119.914 0.045 0.000 2.508 878 V HA 0.207 4.325 4.120 -0.004 0.000 0.281 878 V C 0.324 176.423 176.094 0.009 0.000 1.041 878 V CA -0.067 62.215 62.300 -0.031 0.000 1.016 878 V CB 0.587 32.319 31.823 -0.151 0.000 0.984 878 V HN 0.590 nan 8.190 nan 0.000 0.478 879 V N 2.471 122.380 119.914 -0.009 0.000 3.141 879 V HA 1.026 5.144 4.120 -0.004 0.000 0.312 879 V C -0.105 176.000 176.094 0.018 0.000 1.157 879 V CA -1.042 61.275 62.300 0.029 0.000 1.041 879 V CB 1.916 33.723 31.823 -0.026 0.000 1.071 879 V HN 0.945 nan 8.190 nan 0.000 0.441 880 A N 1.044 123.906 122.820 0.070 0.000 2.312 880 A HA 0.877 5.195 4.320 -0.004 0.000 0.326 880 A C -0.621 176.969 177.584 0.010 0.000 1.172 880 A CA -0.654 51.437 52.037 0.090 0.000 0.821 880 A CB 1.327 20.418 19.000 0.150 0.000 1.166 880 A HN 1.402 nan 8.150 nan 0.000 0.493 881 V N 2.427 122.360 119.914 0.031 0.000 2.577 881 V HA 0.404 4.522 4.120 -0.004 0.000 0.303 881 V C -0.144 175.999 176.094 0.083 0.000 1.042 881 V CA -0.657 61.658 62.300 0.026 0.000 0.872 881 V CB 1.769 33.609 31.823 0.029 0.000 0.998 881 V HN 0.972 nan 8.190 nan 0.000 0.423 882 K N 5.178 125.654 120.400 0.126 0.000 2.182 882 K HA 0.734 5.052 4.320 -0.004 0.000 0.262 882 K C -0.703 176.042 176.600 0.241 0.000 0.957 882 K CA -0.683 55.720 56.287 0.194 0.000 0.842 882 K CB 1.252 33.933 32.500 0.301 0.000 1.099 882 K HN 0.805 nan 8.250 nan 0.000 0.438 883 K N 3.055 123.510 120.400 0.092 0.000 2.527 883 K HA 0.317 4.635 4.320 -0.004 0.000 0.260 883 K C -1.377 175.129 176.600 -0.156 0.000 0.937 883 K CA -1.063 55.245 56.287 0.036 0.000 0.826 883 K CB 1.100 33.638 32.500 0.063 0.000 1.359 883 K HN 0.238 nan 8.250 nan 0.000 0.434 884 L N 3.223 124.304 121.223 -0.237 0.000 2.361 884 L HA 0.112 4.449 4.340 -0.004 0.000 0.278 884 L C 1.639 178.443 176.870 -0.110 0.000 1.113 884 L CA 0.367 55.036 54.840 -0.286 0.000 0.849 884 L CB 0.911 42.776 42.059 -0.324 0.000 1.155 884 L HN 0.888 nan 8.230 nan 0.000 0.452 885 Q N 2.046 121.812 119.800 -0.058 0.000 2.020 885 Q HA -0.127 4.211 4.340 -0.004 0.000 0.202 885 Q C -0.093 176.015 176.000 0.180 0.000 0.982 885 Q CA 1.775 57.630 55.803 0.086 0.000 0.838 885 Q CB 0.113 28.929 28.738 0.130 0.000 0.899 885 Q HN 0.601 nan 8.270 nan 0.000 0.423 886 H N -1.010 117.941 119.070 -0.199 0.000 2.539 886 H HA 0.322 4.875 4.556 -0.004 0.000 0.247 886 H C -0.905 174.301 175.328 -0.202 0.000 1.363 886 H CA -0.448 55.486 56.048 -0.190 0.000 1.371 886 H CB 0.865 30.496 29.762 -0.219 0.000 1.438 886 H HN 0.006 nan 8.280 nan 0.000 0.523 887 S N 2.541 118.206 115.700 -0.059 0.000 3.870 887 S HA 0.024 4.492 4.470 -0.004 0.000 0.198 887 S C 0.345 174.946 174.600 0.001 0.000 1.336 887 S CA -0.474 57.699 58.200 -0.045 0.000 1.049 887 S CB -1.126 62.058 63.200 -0.026 0.000 1.412 887 S HN 0.627 nan 8.310 nan 0.000 0.448 888 T N 0.884 115.463 114.554 0.041 0.000 2.560 888 T HA 0.001 4.349 4.350 -0.004 0.000 0.354 888 T C 1.149 175.880 174.700 0.051 0.000 1.051 888 T CA -0.172 61.974 62.100 0.077 0.000 1.032 888 T CB 0.205 69.186 68.868 0.188 0.000 1.057 888 T HN 0.417 nan 8.240 nan 0.000 0.529 889 E N -0.202 120.019 120.200 0.036 0.000 2.318 889 E HA -0.035 4.313 4.350 -0.004 0.000 0.193 889 E C 2.037 178.637 176.600 0.000 0.000 0.998 889 E CA 0.699 57.111 56.400 0.020 0.000 0.859 889 E CB -0.056 29.652 29.700 0.014 0.000 0.812 889 E HN 0.579 nan 8.360 nan 0.000 0.492 890 E N -0.431 119.756 120.200 -0.021 0.000 2.033 890 E HA -0.138 4.209 4.350 -0.004 0.000 0.189 890 E C 1.912 178.418 176.600 -0.156 0.000 0.979 890 E CA 1.039 57.379 56.400 -0.100 0.000 0.802 890 E CB -0.474 29.129 29.700 -0.162 0.000 0.763 890 E HN 0.502 nan 8.360 nan 0.000 0.449 891 H N 0.446 119.448 119.070 -0.113 0.000 2.456 891 H HA -0.079 4.475 4.556 -0.003 0.000 0.296 891 H C 1.907 177.105 175.328 -0.217 0.000 1.079 891 H CA 0.697 56.589 56.048 -0.259 0.000 1.322 891 H CB 0.101 29.649 29.762 -0.358 0.000 1.388 891 H HN -0.015 nan 8.280 nan 0.000 0.538 892 L N 0.527 121.763 121.223 0.022 0.000 2.141 892 L HA -0.087 4.251 4.340 -0.004 0.000 0.209 892 L C 2.431 179.345 176.870 0.072 0.000 1.094 892 L CA 1.423 56.307 54.840 0.073 0.000 0.763 892 L CB -0.486 41.613 42.059 0.066 0.000 0.908 892 L HN 0.159 nan 8.230 nan 0.000 0.437 893 R N -0.602 119.914 120.500 0.026 0.000 2.062 893 R HA -0.122 4.215 4.340 -0.004 0.000 0.229 893 R C 1.761 178.084 176.300 0.038 0.000 1.128 893 R CA 1.609 57.722 56.100 0.021 0.000 0.960 893 R CB -0.175 30.124 30.300 -0.001 0.000 0.855 893 R HN 0.356 nan 8.270 nan 0.000 0.432 894 D N 0.112 120.530 120.400 0.029 0.000 2.178 894 D HA -0.188 4.449 4.640 -0.004 0.000 0.201 894 D C 1.636 178.078 176.300 0.237 0.000 0.980 894 D CA 0.895 54.955 54.000 0.100 0.000 0.842 894 D CB -0.260 40.606 40.800 0.110 0.000 0.948 894 D HN 0.216 nan 8.370 nan 0.000 0.472 895 F N 1.766 121.711 119.950 -0.008 0.000 2.206 895 F HA -0.029 4.495 4.527 -0.005 0.000 0.298 895 F C 2.214 178.052 175.800 0.064 0.000 1.090 895 F CA 0.881 58.927 58.000 0.077 0.000 1.323 895 F CB -0.111 38.858 39.000 -0.052 0.000 1.028 895 F HN -0.127 nan 8.300 nan 0.000 0.492 896 E N -0.355 119.839 120.200 -0.010 0.000 2.158 896 E HA -0.132 4.216 4.350 -0.004 0.000 0.191 896 E C 2.387 178.940 176.600 -0.080 0.000 0.982 896 E CA 0.371 56.700 56.400 -0.118 0.000 0.823 896 E CB 0.023 29.699 29.700 -0.040 0.000 0.766 896 E HN 0.323 nan 8.360 nan 0.000 0.468 897 R N 0.489 120.980 120.500 -0.015 0.000 2.081 897 R HA -0.154 4.184 4.340 -0.004 0.000 0.235 897 R C 2.366 178.633 176.300 -0.055 0.000 1.131 897 R CA 1.490 57.573 56.100 -0.029 0.000 0.960 897 R CB -0.221 30.082 30.300 0.003 0.000 0.856 897 R HN 0.283 nan 8.270 nan 0.000 0.436 898 E N 1.041 121.257 120.200 0.027 0.000 2.038 898 E HA -0.215 4.133 4.350 -0.004 0.000 0.195 898 E C 1.973 178.528 176.600 -0.075 0.000 1.000 898 E CA 1.354 57.780 56.400 0.043 0.000 0.803 898 E CB -0.105 29.765 29.700 0.284 0.000 0.750 898 E HN 0.246 nan 8.360 nan 0.000 0.448 899 I N 1.341 121.818 120.570 -0.154 0.000 2.151 899 I HA -0.289 3.879 4.170 -0.004 0.000 0.243 899 I C 2.502 178.471 176.117 -0.247 0.000 1.080 899 I CA 1.349 62.525 61.300 -0.206 0.000 1.339 899 I CB -0.293 37.534 38.000 -0.288 0.000 1.039 899 I HN 0.155 nan 8.210 nan 0.000 0.409 900 E N 0.504 120.579 120.200 -0.208 0.000 2.204 900 E HA -0.147 4.201 4.350 -0.004 0.000 0.194 900 E C 2.294 178.763 176.600 -0.218 0.000 0.989 900 E CA 1.106 57.383 56.400 -0.205 0.000 0.824 900 E CB -0.100 29.525 29.700 -0.126 0.000 0.756 900 E HN 0.561 nan 8.360 nan 0.000 0.477 901 I N 0.580 120.989 120.570 -0.268 0.000 2.133 901 I HA -0.278 3.889 4.170 -0.004 0.000 0.238 901 I C 2.516 178.401 176.117 -0.387 0.000 1.074 901 I CA 0.629 61.681 61.300 -0.412 0.000 1.342 901 I CB -0.201 37.425 38.000 -0.623 0.000 1.053 901 I HN 0.078 nan 8.210 nan 0.000 0.404 902 L N 1.139 122.129 121.223 -0.389 0.000 1.989 902 L HA -0.272 4.066 4.340 -0.004 0.000 0.211 902 L C 2.539 179.259 176.870 -0.250 0.000 1.071 902 L CA 1.961 56.593 54.840 -0.346 0.000 0.749 902 L CB -0.666 41.318 42.059 -0.126 0.000 0.890 902 L HN 0.108 nan 8.230 nan 0.000 0.431 903 K N -0.692 119.450 120.400 -0.429 0.000 2.107 903 K HA -0.241 4.076 4.320 -0.004 0.000 0.211 903 K C 1.832 178.272 176.600 -0.266 0.000 1.049 903 K CA 1.977 57.865 56.287 -0.665 0.000 0.927 903 K CB -0.320 31.645 32.500 -0.892 0.000 0.714 903 K HN 0.610 nan 8.250 nan 0.000 0.452 904 S N -0.165 115.432 115.700 -0.171 0.000 2.631 904 S HA 0.124 4.592 4.470 -0.004 0.000 0.217 904 S C 0.483 175.105 174.600 0.036 0.000 0.958 904 S CA -0.350 57.823 58.200 -0.046 0.000 0.920 904 S CB -0.056 63.145 63.200 0.002 0.000 0.776 904 S HN 0.176 nan 8.310 nan 0.000 0.517 905 L N 1.806 123.053 121.223 0.040 0.000 2.316 905 L HA 0.504 4.842 4.340 -0.004 0.000 0.280 905 L C -0.734 176.270 176.870 0.223 0.000 1.006 905 L CA -0.357 54.602 54.840 0.198 0.000 0.836 905 L CB 1.635 43.730 42.059 0.059 0.000 1.221 905 L HN 0.159 nan 8.230 nan 0.000 0.418 906 Q N 3.603 123.581 119.800 0.297 0.000 2.401 906 Q HA 0.466 4.804 4.340 -0.004 0.000 0.260 906 Q C -1.143 174.769 176.000 -0.147 0.000 1.034 906 Q CA -0.408 55.447 55.803 0.088 0.000 0.737 906 Q CB 1.777 30.559 28.738 0.074 0.000 1.227 906 Q HN 0.392 nan 8.270 nan 0.000 0.488 907 H N 1.444 120.354 119.070 -0.266 0.000 3.086 907 H HA 0.092 4.646 4.556 -0.003 0.000 0.353 907 H C -0.367 174.861 175.328 -0.168 0.000 1.134 907 H CA -0.387 55.417 56.048 -0.407 0.000 1.248 907 H CB 1.829 31.161 29.762 -0.716 0.000 1.878 907 H HN 0.516 nan 8.280 nan 0.000 0.527 908 D N 1.518 121.768 120.400 -0.250 0.000 2.239 908 D HA -0.137 4.501 4.640 -0.004 0.000 0.202 908 D C 0.503 176.863 176.300 0.100 0.000 0.993 908 D CA 1.179 55.133 54.000 -0.076 0.000 0.874 908 D CB 0.318 41.024 40.800 -0.158 0.000 0.922 908 D HN 0.427 nan 8.370 nan 0.000 0.464 909 N N -0.132 118.776 118.700 0.347 0.000 2.328 909 N HA 0.191 4.929 4.740 -0.004 0.000 0.247 909 N C -0.368 175.236 175.510 0.156 0.000 1.165 909 N CA -0.009 53.166 53.050 0.208 0.000 0.873 909 N CB 1.567 40.170 38.487 0.194 0.000 1.125 909 N HN 0.179 nan 8.380 nan 0.000 0.513 910 I N 0.685 121.362 120.570 0.179 0.000 2.500 910 I HA 0.119 4.286 4.170 -0.004 0.000 0.286 910 I C 0.108 176.334 176.117 0.182 0.000 1.063 910 I CA -0.786 60.648 61.300 0.222 0.000 1.062 910 I CB 2.883 41.035 38.000 0.253 0.000 1.223 910 I HN -0.262 nan 8.210 nan 0.000 0.435 911 V N 7.348 127.376 119.914 0.190 0.000 2.790 911 V HA -0.110 4.008 4.120 -0.004 0.000 0.304 911 V C 0.444 176.622 176.094 0.141 0.000 1.142 911 V CA 0.658 63.041 62.300 0.138 0.000 1.282 911 V CB 0.239 32.146 31.823 0.140 0.000 0.877 911 V HN 0.632 nan 8.190 nan 0.000 0.504 912 K N 6.029 126.488 120.400 0.099 0.000 2.298 912 K HA 0.195 4.513 4.320 -0.004 0.000 0.280 912 K C -0.538 176.131 176.600 0.115 0.000 1.032 912 K CA -0.217 56.131 56.287 0.103 0.000 0.958 912 K CB 0.824 33.365 32.500 0.068 0.000 0.978 912 K HN 0.720 nan 8.250 nan 0.000 0.472 913 Y N 2.645 122.953 120.300 0.014 0.000 2.359 913 Y HA 0.005 4.553 4.550 -0.004 0.000 0.330 913 Y C 0.548 176.446 175.900 -0.005 0.000 1.143 913 Y CA 0.548 58.641 58.100 -0.011 0.000 1.318 913 Y CB 0.804 39.250 38.460 -0.024 0.000 1.234 913 Y HN 0.541 nan 8.280 nan 0.000 0.522 914 K N 3.852 123.797 120.400 -0.758 0.000 2.387 914 K HA 0.417 4.735 4.320 -0.004 0.000 0.197 914 K C 0.259 176.414 176.600 -0.741 0.000 1.127 914 K CA 0.440 56.389 56.287 -0.563 0.000 0.950 914 K CB 0.939 33.245 32.500 -0.324 0.000 1.017 914 K HN 0.932 nan 8.250 nan 0.000 0.519 915 G N 0.611 108.691 108.800 -1.200 0.000 2.317 915 G HA2 0.311 4.269 3.960 -0.004 0.000 0.293 915 G HA3 0.311 4.269 3.960 -0.004 0.000 0.293 915 G C -1.727 172.965 174.900 -0.347 0.000 1.287 915 G CA -0.458 44.324 45.100 -0.529 0.000 0.850 915 G HN -0.001 nan 8.290 nan 0.000 0.515 916 V N -3.523 116.330 119.914 -0.103 0.000 3.102 916 V HA 0.878 4.996 4.120 -0.004 0.000 0.312 916 V C -0.421 175.557 176.094 -0.193 0.000 1.135 916 V CA -1.119 61.056 62.300 -0.208 0.000 1.022 916 V CB 1.452 33.091 31.823 -0.308 0.000 1.056 916 V HN 1.194 nan 8.190 nan 0.000 0.436 917 C N 1.762 120.898 119.300 -0.274 0.000 2.441 917 C HA 0.811 5.268 4.460 -0.004 0.000 0.318 917 C C -0.658 174.167 174.990 -0.275 0.000 1.222 917 C CA -0.449 58.485 59.018 -0.140 0.000 1.474 917 C CB 0.699 28.430 27.740 -0.014 0.000 2.125 917 C HN 0.864 nan 8.230 nan 0.000 0.479 918 Y N 1.523 121.860 120.300 0.060 0.000 2.453 918 Y HA 0.537 5.084 4.550 -0.004 0.000 0.326 918 Y C 1.042 176.970 175.900 0.047 0.000 1.186 918 Y CA -0.275 57.855 58.100 0.050 0.000 1.200 918 Y CB 1.158 39.643 38.460 0.042 0.000 1.247 918 Y HN 0.718 nan 8.280 nan 0.000 0.482 925 L N 1.964 123.246 121.223 0.099 0.000 2.334 925 L HA 0.603 4.941 4.340 -0.004 0.000 0.273 925 L C 0.161 177.108 176.870 0.129 0.000 1.013 925 L CA -0.741 54.095 54.840 -0.006 0.000 0.816 925 L CB 1.729 43.732 42.059 -0.094 0.000 1.278 925 L HN 0.288 nan 8.230 nan 0.000 0.431 926 K N 2.683 123.077 120.400 -0.009 0.000 2.378 926 K HA 0.489 4.807 4.320 -0.004 0.000 0.252 926 K C -1.446 175.122 176.600 -0.054 0.000 0.931 926 K CA -0.982 55.356 56.287 0.085 0.000 0.794 926 K CB 3.053 35.581 32.500 0.046 0.000 1.181 926 K HN 0.225 nan 8.250 nan 0.000 0.425 927 L N 4.372 125.625 121.223 0.050 0.000 2.265 927 L HA 0.366 4.703 4.340 -0.004 0.000 0.288 927 L C -0.862 175.948 176.870 -0.100 0.000 1.058 927 L CA -0.415 54.395 54.840 -0.050 0.000 0.809 927 L CB 0.489 42.580 42.059 0.053 0.000 1.179 927 L HN 0.447 nan 8.230 nan 0.000 0.429 928 I N 6.401 126.798 120.570 -0.289 0.000 2.359 928 I HA 0.452 4.620 4.170 -0.004 0.000 0.294 928 I C 0.051 175.948 176.117 -0.366 0.000 0.987 928 I CA -0.255 60.783 61.300 -0.436 0.000 1.225 928 I CB 1.168 38.594 38.000 -0.956 0.000 1.366 928 I HN 0.716 nan 8.210 nan 0.000 0.466 929 M N 4.121 123.592 119.600 -0.215 0.000 2.593 929 M HA 0.323 4.801 4.480 -0.004 0.000 0.290 929 M C -0.278 175.995 176.300 -0.045 0.000 1.244 929 M CA -0.846 54.392 55.300 -0.104 0.000 0.857 929 M CB 2.893 35.495 32.600 0.003 0.000 1.738 929 M HN 0.561 nan 8.290 nan 0.000 0.461 930 E N 0.975 121.174 120.200 -0.003 0.000 2.481 930 E HA -0.047 4.300 4.350 -0.004 0.000 0.263 930 E C -1.467 175.190 176.600 0.094 0.000 0.992 930 E CA 0.011 56.440 56.400 0.047 0.000 0.938 930 E CB 0.506 30.230 29.700 0.040 0.000 0.933 930 E HN 0.529 nan 8.360 nan 0.000 0.453 931 Y N 4.046 124.347 120.300 0.000 0.000 2.327 931 Y HA 0.314 4.861 4.550 -0.004 0.000 0.336 931 Y C -0.982 174.932 175.900 0.023 0.000 1.035 931 Y CA -0.890 57.215 58.100 0.007 0.000 1.165 931 Y CB 0.697 39.159 38.460 0.004 0.000 1.181 931 Y HN 0.481 nan 8.280 nan 0.000 0.494 932 L N 9.862 130.746 121.223 -0.566 0.000 2.295 932 L HA 0.341 4.678 4.340 -0.004 0.000 0.281 932 L C -1.582 174.868 176.870 -0.699 0.000 1.018 932 L CA -1.856 52.715 54.840 -0.449 0.000 0.841 932 L CB 1.678 43.603 42.059 -0.223 0.000 1.218 932 L HN 0.596 nan 8.230 nan 0.000 0.424 933 P HA -0.148 nan 4.420 nan 0.000 0.226 933 P C 0.725 177.943 177.300 -0.138 0.000 1.153 933 P CA 1.120 64.003 63.100 -0.361 0.000 0.777 933 P CB 0.152 31.854 31.700 0.004 0.000 0.794 934 Y N -0.077 120.112 120.300 -0.185 0.000 2.466 934 Y HA 0.350 4.898 4.550 -0.004 0.000 0.272 934 Y C 1.891 177.764 175.900 -0.044 0.000 1.169 934 Y CA 0.578 58.635 58.100 -0.072 0.000 1.285 934 Y CB -0.425 37.929 38.460 -0.177 0.000 1.078 934 Y HN 0.057 nan 8.280 nan 0.000 0.523 935 G N 0.259 109.065 108.800 0.012 0.000 2.642 935 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.231 935 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.231 935 G C -0.010 174.887 174.900 -0.005 0.000 1.338 935 G CA -0.380 44.727 45.100 0.011 0.000 0.883 935 G HN 0.597 nan 8.290 nan 0.000 0.570 936 S N -0.508 115.201 115.700 0.014 0.000 2.585 936 S HA 0.466 4.934 4.470 -0.004 0.000 0.273 936 S C 1.683 176.299 174.600 0.027 0.000 1.339 936 S CA 0.149 58.347 58.200 -0.004 0.000 1.028 936 S CB 1.460 64.660 63.200 -0.000 0.000 0.906 936 S HN 1.399 nan 8.310 nan 0.000 0.528 937 L N 1.682 122.892 121.223 -0.022 0.000 2.046 937 L HA -0.108 4.230 4.340 -0.004 0.000 0.208 937 L C 2.939 179.868 176.870 0.097 0.000 1.077 937 L CA 1.674 56.513 54.840 -0.001 0.000 0.747 937 L CB -0.506 41.504 42.059 -0.082 0.000 0.896 937 L HN 0.954 nan 8.230 nan 0.000 0.432 938 R N -0.054 120.486 120.500 0.066 0.000 2.096 938 R HA -0.217 4.120 4.340 -0.004 0.000 0.240 938 R C 1.797 178.156 176.300 0.098 0.000 1.139 938 R CA 2.248 58.398 56.100 0.083 0.000 0.952 938 R CB -0.141 30.197 30.300 0.063 0.000 0.854 938 R HN 0.482 nan 8.270 nan 0.000 0.436 939 D N -0.937 119.522 120.400 0.098 0.000 2.162 939 D HA -0.165 4.472 4.640 -0.004 0.000 0.203 939 D C 1.610 177.987 176.300 0.128 0.000 0.967 939 D CA 0.951 55.005 54.000 0.090 0.000 0.840 939 D CB -0.361 40.483 40.800 0.072 0.000 0.972 939 D HN 0.312 nan 8.370 nan 0.000 0.482 940 Y N 1.353 121.696 120.300 0.071 0.000 2.200 940 Y HA -0.158 4.389 4.550 -0.004 0.000 0.290 940 Y C 2.169 178.194 175.900 0.208 0.000 1.137 940 Y CA 0.988 59.185 58.100 0.161 0.000 1.163 940 Y CB -0.221 38.337 38.460 0.163 0.000 0.988 940 Y HN -0.120 nan 8.280 nan 0.000 0.518 941 L N 0.676 122.055 121.223 0.260 0.000 2.109 941 L HA -0.152 4.186 4.340 -0.004 0.000 0.207 941 L C 2.499 179.442 176.870 0.121 0.000 1.086 941 L CA 1.958 56.919 54.840 0.202 0.000 0.760 941 L CB -0.926 41.271 42.059 0.231 0.000 0.910 941 L HN 0.410 nan 8.230 nan 0.000 0.437 942 Q N -0.609 119.241 119.800 0.084 0.000 2.084 942 Q HA -0.262 4.075 4.340 -0.004 0.000 0.202 942 Q C 2.328 178.309 176.000 -0.031 0.000 0.978 942 Q CA 1.948 57.776 55.803 0.042 0.000 0.844 942 Q CB -0.134 28.626 28.738 0.038 0.000 0.898 942 Q HN 0.467 nan 8.270 nan 0.000 0.426 943 K N -0.523 119.813 120.400 -0.107 0.000 2.007 943 K HA -0.160 4.158 4.320 -0.004 0.000 0.206 943 K C 1.009 177.427 176.600 -0.304 0.000 1.047 943 K CA 1.586 57.723 56.287 -0.250 0.000 0.937 943 K CB -0.115 32.138 32.500 -0.412 0.000 0.718 943 K HN 0.403 nan 8.250 nan 0.000 0.438 944 H N 0.839 119.802 119.070 -0.178 0.000 2.555 944 H HA 0.153 4.706 4.556 -0.004 0.000 0.283 944 H C -0.462 174.782 175.328 -0.140 0.000 1.037 944 H CA -0.281 55.648 56.048 -0.200 0.000 1.169 944 H CB 0.160 29.698 29.762 -0.373 0.000 1.375 944 H HN 0.076 nan 8.280 nan 0.000 0.582 945 K N 1.227 121.612 120.400 -0.025 0.000 2.456 945 K HA -0.313 4.004 4.320 -0.004 0.000 0.254 945 K C 1.018 177.451 176.600 -0.279 0.000 1.032 945 K CA 1.122 57.344 56.287 -0.107 0.000 1.133 945 K CB 0.125 32.551 32.500 -0.123 0.000 0.755 945 K HN 0.455 nan 8.250 nan 0.000 0.469 946 E N 1.759 121.557 120.200 -0.670 0.000 4.570 946 E HA -0.379 3.969 4.350 -0.004 0.000 0.259 946 E C 0.540 176.972 176.600 -0.280 0.000 0.782 946 E CA 2.482 58.415 56.400 -0.778 0.000 1.422 946 E CB -0.765 28.530 29.700 -0.675 0.000 1.734 946 E HN 0.717 nan 8.360 nan 0.000 0.390 947 R N 0.162 120.567 120.500 -0.158 0.000 2.328 947 R HA 0.145 4.482 4.340 -0.004 0.000 0.207 947 R C 0.430 176.713 176.300 -0.028 0.000 1.056 947 R CA 1.011 57.068 56.100 -0.073 0.000 1.016 947 R CB -0.146 30.130 30.300 -0.040 0.000 0.872 947 R HN 0.286 nan 8.270 nan 0.000 0.471 948 I N 2.749 123.328 120.570 0.015 0.000 2.291 948 I HA 0.011 4.178 4.170 -0.004 0.000 0.292 948 I C -0.025 176.171 176.117 0.132 0.000 1.064 948 I CA -0.809 60.550 61.300 0.099 0.000 1.269 948 I CB 0.592 38.721 38.000 0.215 0.000 1.418 948 I HN 0.086 nan 8.210 nan 0.000 0.485 949 D N 3.577 124.012 120.400 0.058 0.000 2.393 949 D HA 0.013 4.651 4.640 -0.004 0.000 0.246 949 D C 0.982 177.375 176.300 0.155 0.000 1.275 949 D CA 0.026 54.064 54.000 0.063 0.000 0.979 949 D CB 0.462 41.253 40.800 -0.015 0.000 1.101 949 D HN 0.473 nan 8.370 nan 0.000 0.505 950 H N -1.121 117.985 119.070 0.059 0.000 2.389 950 H HA -0.041 4.513 4.556 -0.004 0.000 0.299 950 H C 1.871 177.215 175.328 0.026 0.000 1.081 950 H CA 0.487 56.578 56.048 0.073 0.000 1.345 950 H CB -0.066 29.824 29.762 0.213 0.000 1.393 950 H HN 0.256 nan 8.280 nan 0.000 0.520 951 I N 1.117 121.763 120.570 0.126 0.000 2.248 951 I HA -0.286 3.882 4.170 -0.004 0.000 0.248 951 I C 2.332 178.411 176.117 -0.063 0.000 1.107 951 I CA 1.328 62.649 61.300 0.036 0.000 1.373 951 I CB -0.113 37.895 38.000 0.014 0.000 1.055 951 I HN 0.126 nan 8.210 nan 0.000 0.418 952 K N 0.249 120.572 120.400 -0.128 0.000 2.031 952 K HA -0.008 4.309 4.320 -0.004 0.000 0.205 952 K C 2.160 178.414 176.600 -0.577 0.000 1.049 952 K CA 1.309 57.368 56.287 -0.380 0.000 0.939 952 K CB -0.566 31.740 32.500 -0.323 0.000 0.717 952 K HN 0.312 nan 8.250 nan 0.000 0.438 953 L N 0.929 121.959 121.223 -0.322 0.000 2.042 953 L HA -0.189 4.149 4.340 -0.004 0.000 0.210 953 L C 2.397 179.199 176.870 -0.113 0.000 1.076 953 L CA 1.092 55.761 54.840 -0.286 0.000 0.749 953 L CB -0.458 41.252 42.059 -0.581 0.000 0.893 953 L HN 0.122 nan 8.230 nan 0.000 0.432 954 L N -0.860 120.347 121.223 -0.026 0.000 2.217 954 L HA -0.170 4.167 4.340 -0.004 0.000 0.211 954 L C 2.614 179.510 176.870 0.043 0.000 1.107 954 L CA 0.799 55.687 54.840 0.080 0.000 0.783 954 L CB -0.396 41.732 42.059 0.116 0.000 0.919 954 L HN 0.395 nan 8.230 nan 0.000 0.442 955 Q N -0.042 119.718 119.800 -0.066 0.000 2.046 955 Q HA -0.209 4.128 4.340 -0.004 0.000 0.200 955 Q C 2.234 178.286 176.000 0.087 0.000 0.975 955 Q CA 1.775 57.553 55.803 -0.042 0.000 0.836 955 Q CB -0.158 28.491 28.738 -0.147 0.000 0.896 955 Q HN 0.524 nan 8.270 nan 0.000 0.428 956 Y N -0.219 120.110 120.300 0.048 0.000 2.145 956 Y HA -0.210 4.337 4.550 -0.004 0.000 0.286 956 Y C 2.666 178.625 175.900 0.097 0.000 1.145 956 Y CA 0.893 59.021 58.100 0.046 0.000 1.148 956 Y CB -0.290 38.182 38.460 0.020 0.000 0.981 956 Y HN 0.185 nan 8.280 nan 0.000 0.507 957 T N -0.561 114.156 114.554 0.273 0.000 2.635 957 T HA -0.294 4.053 4.350 -0.004 0.000 0.267 957 T C 2.110 177.004 174.700 0.323 0.000 1.040 957 T CA 1.714 64.002 62.100 0.314 0.000 1.156 957 T CB -0.629 68.411 68.868 0.286 0.000 0.863 957 T HN 0.353 nan 8.240 nan 0.000 0.430 958 S N 0.659 116.493 115.700 0.222 0.000 2.365 958 S HA -0.242 4.225 4.470 -0.004 0.000 0.225 958 S C 2.182 176.876 174.600 0.157 0.000 1.039 958 S CA 1.861 60.161 58.200 0.167 0.000 1.033 958 S CB -0.415 62.855 63.200 0.117 0.000 0.887 958 S HN 0.558 nan 8.310 nan 0.000 0.447 959 Q N -0.087 119.813 119.800 0.167 0.000 2.084 959 Q HA -0.044 4.293 4.340 -0.004 0.000 0.202 959 Q C 2.234 178.309 176.000 0.125 0.000 0.978 959 Q CA 1.761 57.652 55.803 0.147 0.000 0.844 959 Q CB -0.288 28.543 28.738 0.155 0.000 0.898 959 Q HN 0.615 nan 8.270 nan 0.000 0.426 960 I N -0.056 120.614 120.570 0.166 0.000 2.127 960 I HA -0.386 3.781 4.170 -0.004 0.000 0.241 960 I C 2.425 178.579 176.117 0.061 0.000 1.075 960 I CA 0.951 62.343 61.300 0.155 0.000 1.334 960 I CB -0.398 37.784 38.000 0.304 0.000 1.040 960 I HN 0.325 nan 8.210 nan 0.000 0.405 961 C N 0.739 120.099 119.300 0.100 0.000 2.385 961 C HA -0.242 4.216 4.460 -0.004 0.000 0.275 961 C C 2.776 177.696 174.990 -0.115 0.000 1.207 961 C CA 1.222 60.202 59.018 -0.063 0.000 1.760 961 C CB -1.111 26.632 27.740 0.004 0.000 2.051 961 C HN 0.440 nan 8.230 nan 0.000 0.467 962 K N 0.167 120.558 120.400 -0.016 0.000 2.097 962 K HA -0.052 4.265 4.320 -0.004 0.000 0.205 962 K C 2.257 178.729 176.600 -0.213 0.000 1.050 962 K CA 1.496 57.786 56.287 0.005 0.000 0.938 962 K CB -0.508 32.082 32.500 0.150 0.000 0.718 962 K HN 0.604 nan 8.250 nan 0.000 0.442 963 G N 1.102 109.741 108.800 -0.268 0.000 2.442 963 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.219 963 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.219 963 G C 1.439 176.185 174.900 -0.256 0.000 1.141 963 G CA 0.696 45.558 45.100 -0.395 0.000 0.763 963 G HN 0.077 nan 8.290 nan 0.000 0.554 964 M N 0.362 119.744 119.600 -0.364 0.000 2.288 964 M HA 0.082 4.560 4.480 -0.004 0.000 0.266 964 M C 2.205 178.233 176.300 -0.453 0.000 1.072 964 M CA 0.603 55.554 55.300 -0.583 0.000 1.132 964 M CB -0.867 30.834 32.600 -1.498 0.000 1.386 964 M HN 0.297 nan 8.290 nan 0.000 0.432 965 E N -0.147 119.870 120.200 -0.305 0.000 2.110 965 E HA -0.232 4.116 4.350 -0.004 0.000 0.193 965 E C 1.967 178.578 176.600 0.018 0.000 0.988 965 E CA 1.320 57.696 56.400 -0.041 0.000 0.804 965 E CB -0.162 29.570 29.700 0.054 0.000 0.745 965 E HN 0.559 nan 8.360 nan 0.000 0.458 966 Y N 0.950 121.170 120.300 -0.133 0.000 2.220 966 Y HA -0.094 4.454 4.550 -0.003 0.000 0.291 966 Y C 2.255 178.115 175.900 -0.067 0.000 1.129 966 Y CA 1.017 59.071 58.100 -0.076 0.000 1.161 966 Y CB -0.405 38.000 38.460 -0.091 0.000 0.997 966 Y HN -0.035 nan 8.280 nan 0.000 0.522 967 L N -0.087 121.090 121.223 -0.076 0.000 1.997 967 L HA -0.283 4.055 4.340 -0.004 0.000 0.216 967 L C 2.517 179.329 176.870 -0.098 0.000 1.074 967 L CA 2.028 56.841 54.840 -0.045 0.000 0.763 967 L CB -1.189 40.947 42.059 0.128 0.000 0.890 967 L HN 0.532 nan 8.230 nan 0.000 0.434 968 G N -2.362 106.410 108.800 -0.045 0.000 2.422 968 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.218 968 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.218 968 G C 1.524 176.373 174.900 -0.086 0.000 1.140 968 G CA 1.056 46.152 45.100 -0.006 0.000 0.775 968 G HN 0.338 nan 8.290 nan 0.000 0.545 969 T N -0.008 114.466 114.554 -0.133 0.000 2.929 969 T HA -0.028 4.320 4.350 -0.004 0.000 0.271 969 T C 1.801 176.340 174.700 -0.270 0.000 1.085 969 T CA 1.092 63.096 62.100 -0.159 0.000 1.125 969 T CB -0.226 68.564 68.868 -0.131 0.000 0.874 969 T HN 0.290 nan 8.240 nan 0.000 0.494 970 K N 0.613 120.756 120.400 -0.429 0.000 2.498 970 K HA 0.283 4.600 4.320 -0.004 0.000 0.207 970 K C 0.152 176.343 176.600 -0.682 0.000 1.033 970 K CA -0.325 55.586 56.287 -0.627 0.000 1.138 970 K CB 0.421 32.368 32.500 -0.922 0.000 0.860 970 K HN 0.225 nan 8.250 nan 0.000 0.490 971 R N 0.300 120.603 120.500 -0.327 0.000 3.525 971 R HA -0.203 4.134 4.340 -0.004 0.000 0.276 971 R C -0.896 175.403 176.300 -0.002 0.000 1.116 971 R CA 0.828 56.842 56.100 -0.144 0.000 0.745 971 R CB -2.213 28.019 30.300 -0.114 0.000 1.185 971 R HN 0.359 nan 8.270 nan 0.000 0.454 972 Y N 0.027 120.318 120.300 -0.014 0.000 2.420 972 Y HA 0.521 5.068 4.550 -0.005 0.000 0.334 972 Y C 0.784 176.727 175.900 0.071 0.000 1.094 972 Y CA -1.661 56.445 58.100 0.010 0.000 1.126 972 Y CB 1.443 39.892 38.460 -0.017 0.000 1.217 972 Y HN -0.097 nan 8.280 nan 0.000 0.462 973 I N 2.142 122.867 120.570 0.257 0.000 2.439 973 I HA 0.106 4.273 4.170 -0.004 0.000 0.285 973 I C 0.528 176.768 176.117 0.205 0.000 1.021 973 I CA -0.868 60.572 61.300 0.232 0.000 1.091 973 I CB 0.777 38.898 38.000 0.202 0.000 1.242 973 I HN 0.848 nan 8.210 nan 0.000 0.439 974 H N 6.959 126.130 119.070 0.169 0.000 2.321 974 H HA -0.014 4.539 4.556 -0.005 0.000 0.300 974 H C 0.611 175.970 175.328 0.051 0.000 1.087 974 H CA 2.361 58.477 56.048 0.114 0.000 1.319 974 H CB 0.352 30.166 29.762 0.087 0.000 1.379 974 H HN 0.561 nan 8.280 nan 0.000 0.501 975 R N -1.048 119.634 120.500 0.304 0.000 3.994 975 R HA -0.194 4.143 4.340 -0.004 0.000 0.403 975 R C -0.619 175.861 176.300 0.300 0.000 1.126 975 R CA 0.979 57.210 56.100 0.217 0.000 1.143 975 R CB -1.721 28.499 30.300 -0.134 0.000 1.695 975 R HN 0.438 nan 8.270 nan 0.000 0.555 976 D N 0.004 120.633 120.400 0.382 0.000 3.484 976 D HA 0.142 4.780 4.640 -0.004 0.000 0.315 976 D C -0.732 175.551 176.300 -0.028 0.000 1.516 976 D CA -0.226 53.893 54.000 0.199 0.000 0.755 976 D CB 0.308 41.164 40.800 0.092 0.000 1.306 976 D HN 0.106 nan 8.370 nan 0.000 0.615 977 L N 1.604 122.767 121.223 -0.099 0.000 2.418 977 L HA 0.585 4.923 4.340 -0.004 0.000 0.274 977 L C -0.402 176.418 176.870 -0.083 0.000 1.135 977 L CA 0.286 54.992 54.840 -0.223 0.000 0.870 977 L CB 0.408 42.470 42.059 0.006 0.000 1.154 977 L HN 0.300 nan 8.230 nan 0.000 0.462 978 A N 2.184 124.906 122.820 -0.162 0.000 2.582 978 A HA 0.365 4.683 4.320 -0.004 0.000 0.297 978 A C 0.588 178.124 177.584 -0.080 0.000 1.059 978 A CA 0.049 51.967 52.037 -0.198 0.000 0.705 978 A CB 1.005 19.607 19.000 -0.664 0.000 1.279 978 A HN 0.792 nan 8.150 nan 0.000 0.404 979 T N -0.150 114.433 114.554 0.047 0.000 2.737 979 T HA -0.272 4.076 4.350 -0.004 0.000 0.269 979 T C 1.682 176.369 174.700 -0.021 0.000 1.040 979 T CA 1.818 63.939 62.100 0.034 0.000 1.142 979 T CB -0.545 68.379 68.868 0.093 0.000 0.861 979 T HN 0.926 nan 8.240 nan 0.000 0.456 980 R N 1.626 122.096 120.500 -0.050 0.000 2.193 980 R HA 0.002 4.340 4.340 -0.004 0.000 0.229 980 R C 0.879 177.124 176.300 -0.091 0.000 1.110 980 R CA 1.417 57.478 56.100 -0.065 0.000 0.988 980 R CB -0.607 29.642 30.300 -0.085 0.000 0.871 980 R HN 0.338 nan 8.270 nan 0.000 0.458 981 N N 0.648 119.273 118.700 -0.125 0.000 2.251 981 N HA 0.214 4.952 4.740 -0.004 0.000 0.217 981 N C -0.587 174.850 175.510 -0.122 0.000 1.124 981 N CA 0.166 53.139 53.050 -0.127 0.000 0.843 981 N CB 0.664 39.063 38.487 -0.147 0.000 1.024 981 N HN 0.193 nan 8.380 nan 0.000 0.501 982 I N 1.462 121.973 120.570 -0.098 0.000 2.436 982 I HA 0.331 4.499 4.170 -0.004 0.000 0.289 982 I C -0.193 175.865 176.117 -0.097 0.000 1.010 982 I CA -0.586 60.658 61.300 -0.093 0.000 1.098 982 I CB 1.748 39.700 38.000 -0.081 0.000 1.266 982 I HN -0.252 nan 8.210 nan 0.000 0.434 983 L N 6.029 127.192 121.223 -0.100 0.000 2.334 983 L HA 0.546 4.883 4.340 -0.004 0.000 0.275 983 L C -0.235 176.521 176.870 -0.191 0.000 1.036 983 L CA -0.920 53.850 54.840 -0.117 0.000 0.807 983 L CB 1.913 43.921 42.059 -0.085 0.000 1.231 983 L HN 0.222 nan 8.230 nan 0.000 0.438 984 V N 1.522 121.293 119.914 -0.238 0.000 2.347 984 V HA 0.128 4.245 4.120 -0.004 0.000 0.280 984 V C 0.812 176.718 176.094 -0.313 0.000 1.021 984 V CA -0.334 61.733 62.300 -0.388 0.000 0.847 984 V CB 1.167 32.615 31.823 -0.625 0.000 0.990 984 V HN 0.909 nan 8.190 nan 0.000 0.444 985 E N 4.912 124.929 120.200 -0.306 0.000 2.046 985 E HA -0.075 4.272 4.350 -0.004 0.000 0.190 985 E C 0.479 176.827 176.600 -0.419 0.000 0.982 985 E CA 1.365 57.620 56.400 -0.241 0.000 0.800 985 E CB 0.343 29.945 29.700 -0.163 0.000 0.756 985 E HN 0.948 nan 8.360 nan 0.000 0.449 986 N N -2.092 116.247 118.700 -0.602 0.000 2.859 986 N HA 0.038 4.775 4.740 -0.004 0.000 0.250 986 N C -0.366 174.768 175.510 -0.625 0.000 1.341 986 N CA -0.229 52.289 53.050 -0.886 0.000 0.881 986 N CB 0.675 38.909 38.487 -0.421 0.000 1.516 986 N HN -0.085 nan 8.380 nan 0.000 0.503 987 E N -0.152 119.728 120.200 -0.533 0.000 2.435 987 E HA -0.358 3.990 4.350 -0.004 0.000 0.242 987 E C 0.081 176.709 176.600 0.047 0.000 1.125 987 E CA 2.270 58.609 56.400 -0.103 0.000 1.067 987 E CB -0.397 29.293 29.700 -0.017 0.000 0.903 987 E HN 0.567 nan 8.360 nan 0.000 0.466 988 N N -0.101 118.586 118.700 -0.022 0.000 2.214 988 N HA 0.091 4.828 4.740 -0.004 0.000 0.214 988 N C -0.338 175.206 175.510 0.056 0.000 1.132 988 N CA 0.126 53.207 53.050 0.051 0.000 0.856 988 N CB 0.803 39.291 38.487 0.002 0.000 1.020 988 N HN 0.072 nan 8.380 nan 0.000 0.509 989 R N 0.782 121.270 120.500 -0.020 0.000 2.515 989 R HA 0.308 4.646 4.340 -0.004 0.000 0.278 989 R C -1.471 174.715 176.300 -0.191 0.000 1.107 989 R CA -0.536 55.530 56.100 -0.056 0.000 0.945 989 R CB 1.318 31.574 30.300 -0.073 0.000 1.219 989 R HN -0.101 nan 8.270 nan 0.000 0.434 990 V N 0.252 120.069 119.914 -0.162 0.000 2.815 990 V HA 0.721 4.839 4.120 -0.004 0.000 0.314 990 V C -0.932 175.112 176.094 -0.084 0.000 1.064 990 V CA -0.819 61.346 62.300 -0.224 0.000 0.952 990 V CB 2.049 33.662 31.823 -0.350 0.000 1.020 990 V HN 0.754 nan 8.190 nan 0.000 0.439 991 K N 3.349 123.705 120.400 -0.074 0.000 2.375 991 K HA 0.647 4.965 4.320 -0.004 0.000 0.249 991 K C -1.155 175.445 176.600 0.001 0.000 0.942 991 K CA -0.816 55.471 56.287 0.000 0.000 0.806 991 K CB 2.834 35.347 32.500 0.023 0.000 1.227 991 K HN 0.684 nan 8.250 nan 0.000 0.430 992 I N 1.473 122.072 120.570 0.049 0.000 2.474 992 I HA 0.248 4.416 4.170 -0.004 0.000 0.287 992 I C 0.754 176.898 176.117 0.045 0.000 1.048 992 I CA 0.242 61.553 61.300 0.018 0.000 1.383 992 I CB 1.142 39.173 38.000 0.050 0.000 1.412 992 I HN 0.757 nan 8.210 nan 0.000 0.531 993 G N 2.724 111.456 108.800 -0.113 0.000 2.975 993 G HA2 0.306 4.264 3.960 -0.004 0.000 0.291 993 G HA3 0.306 4.264 3.960 -0.004 0.000 0.291 993 G C -1.025 173.648 174.900 -0.377 0.000 1.334 993 G CA -0.398 44.615 45.100 -0.145 0.000 0.843 993 G HN 0.563 nan 8.290 nan 0.000 0.548 994 D N -1.096 119.172 120.400 -0.220 0.000 3.508 994 D HA -0.155 4.483 4.640 -0.004 0.000 0.232 994 D C -0.209 175.796 176.300 -0.491 0.000 1.131 994 D CA 0.459 54.323 54.000 -0.227 0.000 1.040 994 D CB -0.679 40.017 40.800 -0.172 0.000 0.879 994 D HN 0.265 nan 8.370 nan 0.000 0.407 995 F N 0.006 119.838 119.950 -0.197 0.000 2.701 995 F HA 0.280 4.804 4.527 -0.005 0.000 0.295 995 F C 2.197 177.838 175.800 -0.265 0.000 1.165 995 F CA 0.146 57.938 58.000 -0.347 0.000 1.399 995 F CB 0.492 39.333 39.000 -0.264 0.000 0.996 995 F HN 0.318 nan 8.300 nan 0.000 0.513 996 G N 0.122 108.797 108.800 -0.207 0.000 2.422 996 G HA2 -0.132 3.826 3.960 -0.004 0.000 0.218 996 G HA3 -0.132 3.826 3.960 -0.004 0.000 0.218 996 G C 1.322 176.110 174.900 -0.186 0.000 1.140 996 G CA 0.452 45.363 45.100 -0.316 0.000 0.775 996 G HN 0.410 nan 8.290 nan 0.000 0.545 997 L N 1.338 122.439 121.223 -0.203 0.000 2.700 997 L HA 0.202 4.540 4.340 -0.004 0.000 0.234 997 L C 0.303 177.090 176.870 -0.138 0.000 1.156 997 L CA -0.307 54.451 54.840 -0.136 0.000 0.946 997 L CB 0.136 42.118 42.059 -0.128 0.000 1.216 997 L HN -0.047 nan 8.230 nan 0.000 0.493 998 T N 1.438 115.909 114.554 -0.137 0.000 2.884 998 T HA 0.262 4.609 4.350 -0.004 0.000 0.298 998 T C 0.247 174.892 174.700 -0.092 0.000 0.998 998 T CA -0.157 61.875 62.100 -0.113 0.000 1.124 998 T CB 1.141 69.946 68.868 -0.104 0.000 0.931 998 T HN -0.018 nan 8.240 nan 0.000 0.531 999 K N 2.183 122.554 120.400 -0.048 0.000 2.316 999 K HA 0.520 4.838 4.320 -0.004 0.000 0.251 999 K C -0.697 175.946 176.600 0.071 0.000 0.934 999 K CA -0.764 55.515 56.287 -0.013 0.000 0.802 999 K CB 2.288 34.779 32.500 -0.014 0.000 1.171 999 K HN 0.336 nan 8.250 nan 0.000 0.426 1000 V N 3.065 123.037 119.914 0.097 0.000 2.649 1000 V HA 0.261 4.379 4.120 -0.004 0.000 0.292 1000 V C 0.855 177.020 176.094 0.119 0.000 1.055 1000 V CA -0.865 61.556 62.300 0.203 0.000 1.023 1000 V CB 0.558 32.502 31.823 0.200 0.000 0.992 1000 V HN 0.529 nan 8.190 nan 0.000 0.480 1001 L N 5.292 126.580 121.223 0.108 0.000 2.439 1001 L HA 0.314 4.652 4.340 -0.004 0.000 0.269 1001 L C -1.948 174.951 176.870 0.048 0.000 1.179 1001 L CA -1.429 53.453 54.840 0.070 0.000 0.828 1001 L CB 0.599 42.691 42.059 0.056 0.000 1.106 1001 L HN 0.476 nan 8.230 nan 0.000 0.467 1002 P HA 0.041 nan 4.420 nan 0.000 0.270 1002 P C 0.133 177.442 177.300 0.015 0.000 1.223 1002 P CA -0.335 62.780 63.100 0.024 0.000 0.785 1002 P CB 0.516 32.229 31.700 0.022 0.000 0.923 1003 Q N 1.092 120.897 119.800 0.008 0.000 2.014 1003 Q HA -0.225 4.113 4.340 -0.004 0.000 0.207 1003 Q C 0.919 176.920 176.000 0.002 0.000 0.993 1003 Q CA 2.198 58.002 55.803 0.001 0.000 0.850 1003 Q CB -0.360 28.377 28.738 -0.001 0.000 0.916 1003 Q HN 0.636 nan 8.270 nan 0.000 0.417 1004 D N -0.790 119.612 120.400 0.004 0.000 2.349 1004 D HA 0.090 4.728 4.640 -0.004 0.000 0.214 1004 D C 0.094 176.397 176.300 0.006 0.000 1.063 1004 D CA 0.222 54.224 54.000 0.004 0.000 0.847 1004 D CB 0.153 40.954 40.800 0.002 0.000 0.933 1004 D HN -0.011 nan 8.370 nan 0.000 0.513 1005 K N 0.384 120.791 120.400 0.011 0.000 2.118 1005 K HA 0.343 4.660 4.320 -0.004 0.000 0.254 1005 K C 0.189 176.800 176.600 0.019 0.000 0.961 1005 K CA -0.703 55.593 56.287 0.014 0.000 0.876 1005 K CB 1.815 34.326 32.500 0.018 0.000 1.077 1005 K HN -0.080 nan 8.250 nan 0.000 0.440 1010 V N 2.567 122.574 119.914 0.156 0.000 2.384 1010 V HA 0.715 4.833 4.120 -0.004 0.000 0.287 1010 V C -1.169 174.977 176.094 0.087 0.000 1.020 1010 V CA -0.246 62.115 62.300 0.102 0.000 0.850 1010 V CB 1.412 33.270 31.823 0.059 0.000 0.987 1010 V HN 0.686 nan 8.190 nan 0.000 0.436 1011 K N 4.331 124.762 120.400 0.051 0.000 2.371 1011 K HA 0.555 4.873 4.320 -0.004 0.000 0.251 1011 K C -0.870 175.745 176.600 0.025 0.000 0.934 1011 K CA -0.442 55.869 56.287 0.041 0.000 0.798 1011 K CB 2.574 35.093 32.500 0.031 0.000 1.204 1011 K HN 0.934 nan 8.250 nan 0.000 0.427 1012 E N 2.680 122.892 120.200 0.020 0.000 2.175 1012 E HA 0.343 4.690 4.350 -0.004 0.000 0.278 1012 E C -2.290 174.334 176.600 0.039 0.000 0.969 1012 E CA -2.000 54.417 56.400 0.029 0.000 0.796 1012 E CB 0.733 30.445 29.700 0.020 0.000 1.104 1012 E HN 0.165 nan 8.360 nan 0.000 0.395 1013 P HA 0.110 nan 4.420 nan 0.000 0.271 1013 P C 0.086 177.424 177.300 0.063 0.000 1.216 1013 P CA -0.208 62.940 63.100 0.080 0.000 0.771 1013 P CB 0.926 32.706 31.700 0.133 0.000 0.864 1014 G N 1.367 110.203 108.800 0.060 0.000 2.494 1014 G HA2 0.117 4.075 3.960 -0.004 0.000 0.270 1014 G HA3 0.117 4.075 3.960 -0.004 0.000 0.270 1014 G C -0.460 174.470 174.900 0.050 0.000 1.423 1014 G CA -0.515 44.620 45.100 0.059 0.000 1.055 1014 G HN 0.619 nan 8.290 nan 0.000 0.536 1015 E N -0.706 119.516 120.200 0.037 0.000 2.452 1015 E HA 0.245 4.593 4.350 -0.004 0.000 0.261 1015 E C -0.770 175.821 176.600 -0.015 0.000 0.987 1015 E CA 0.291 56.694 56.400 0.005 0.000 0.926 1015 E CB 0.206 29.905 29.700 -0.001 0.000 0.934 1015 E HN 0.157 nan 8.360 nan 0.000 0.452 1016 S N 5.057 120.716 115.700 -0.068 0.000 2.614 1016 S HA 0.294 4.762 4.470 -0.004 0.000 0.288 1016 S C -2.477 171.908 174.600 -0.358 0.000 1.137 1016 S CA -1.142 56.956 58.200 -0.170 0.000 0.992 1016 S CB 1.905 65.055 63.200 -0.084 0.000 1.026 1016 S HN 0.494 nan 8.310 nan 0.000 0.486 1017 P HA 0.143 nan 4.420 nan 0.000 0.235 1017 P C 1.081 178.169 177.300 -0.354 0.000 1.765 1017 P CA -0.221 62.737 63.100 -0.237 0.000 1.034 1017 P CB -0.814 30.804 31.700 -0.136 0.000 1.984 1018 I N -3.173 117.102 120.570 -0.491 0.000 2.264 1018 I HA -0.241 3.927 4.170 -0.004 0.000 0.248 1018 I C 1.425 177.359 176.117 -0.305 0.000 1.111 1018 I CA 1.432 62.396 61.300 -0.561 0.000 1.382 1018 I CB -1.137 36.531 38.000 -0.554 0.000 1.060 1018 I HN -0.121 nan 8.210 nan 0.000 0.418 1019 F N -0.095 119.895 119.950 0.066 0.000 2.641 1019 F HA -0.024 4.503 4.527 0.000 0.000 0.298 1019 F C 1.966 177.794 175.800 0.046 0.000 1.146 1019 F CA 0.564 58.562 58.000 -0.005 0.000 1.464 1019 F CB -0.258 38.789 39.000 0.078 0.000 1.101 1019 F HN 0.213 nan 8.300 nan 0.000 0.585 1020 W N -1.936 119.516 121.300 0.253 0.000 3.177 1020 W HA 0.093 4.749 4.660 -0.006 0.000 0.309 1020 W C 0.006 176.806 176.519 0.469 0.000 1.224 1020 W CA -0.261 57.315 57.345 0.385 0.000 1.718 1020 W CB 0.024 29.683 29.460 0.331 0.000 1.078 1020 W HN -0.197 nan 8.180 nan 0.000 0.618 1021 Y N 1.514 121.954 120.300 0.233 0.000 2.377 1021 Y HA 0.323 4.870 4.550 -0.005 0.000 0.330 1021 Y C 0.893 176.489 175.900 -0.506 0.000 1.108 1021 Y CA -1.305 56.779 58.100 -0.027 0.000 1.308 1021 Y CB 0.033 38.449 38.460 -0.072 0.000 1.216 1021 Y HN -0.235 nan 8.280 nan 0.000 0.518 1022 A N 6.819 129.233 122.820 -0.677 0.000 2.366 1022 A HA 0.279 4.597 4.320 -0.004 0.000 0.249 1022 A C -1.452 175.566 177.584 -0.944 0.000 1.084 1022 A CA -1.190 49.963 52.037 -1.474 0.000 0.794 1022 A CB -0.063 18.466 19.000 -0.786 0.000 1.034 1022 A HN 0.570 nan 8.150 nan 0.000 0.491 1023 P HA -0.220 nan 4.420 nan 0.000 0.216 1023 P C 1.255 178.316 177.300 -0.398 0.000 1.153 1023 P CA 1.764 64.537 63.100 -0.544 0.000 0.858 1023 P CB 0.087 31.539 31.700 -0.414 0.000 0.789 1024 E N -0.588 119.377 120.200 -0.392 0.000 2.347 1024 E HA -0.052 4.296 4.350 -0.004 0.000 0.196 1024 E C 1.433 177.776 176.600 -0.429 0.000 1.008 1024 E CA 1.083 57.287 56.400 -0.325 0.000 0.852 1024 E CB -0.915 28.632 29.700 -0.255 0.000 0.783 1024 E HN 0.174 nan 8.360 nan 0.000 0.505 1025 S N 1.018 116.356 115.700 -0.602 0.000 2.377 1025 S HA 0.088 4.556 4.470 -0.004 0.000 0.223 1025 S C 2.108 176.417 174.600 -0.484 0.000 1.030 1025 S CA 0.511 58.165 58.200 -0.909 0.000 0.970 1025 S CB -0.153 62.195 63.200 -1.419 0.000 0.830 1025 S HN 0.179 nan 8.310 nan 0.000 0.473 1026 L N 1.497 122.545 121.223 -0.293 0.000 2.027 1026 L HA -0.100 4.238 4.340 -0.004 0.000 0.206 1026 L C 2.972 179.766 176.870 -0.126 0.000 1.074 1026 L CA 1.611 56.377 54.840 -0.123 0.000 0.745 1026 L CB -1.166 40.806 42.059 -0.145 0.000 0.898 1026 L HN 0.459 nan 8.230 nan 0.000 0.433 1027 T N -3.574 110.879 114.554 -0.169 0.000 2.851 1027 T HA -0.071 4.276 4.350 -0.004 0.000 0.262 1027 T C 1.521 176.157 174.700 -0.107 0.000 1.043 1027 T CA 0.928 62.952 62.100 -0.126 0.000 1.140 1027 T CB -0.045 68.742 68.868 -0.135 0.000 0.872 1027 T HN 0.347 nan 8.240 nan 0.000 0.446 1028 E N 0.101 120.214 120.200 -0.145 0.000 2.514 1028 E HA 0.295 4.643 4.350 -0.004 0.000 0.215 1028 E C 0.391 176.921 176.600 -0.117 0.000 0.946 1028 E CA 0.090 56.420 56.400 -0.116 0.000 1.038 1028 E CB 0.678 30.305 29.700 -0.121 0.000 1.069 1028 E HN 0.305 nan 8.360 nan 0.000 0.503 1029 S N 0.686 116.272 115.700 -0.190 0.000 3.228 1029 S HA -0.149 4.319 4.470 -0.004 0.000 0.282 1029 S C 0.033 174.511 174.600 -0.204 0.000 1.286 1029 S CA 0.741 58.852 58.200 -0.149 0.000 1.066 1029 S CB -0.949 62.289 63.200 0.064 0.000 1.277 1029 S HN 0.220 nan 8.310 nan 0.000 0.661 1030 K N 0.630 120.841 120.400 -0.314 0.000 2.383 1030 K HA 0.327 4.645 4.320 -0.004 0.000 0.286 1030 K C -0.412 175.882 176.600 -0.509 0.000 1.051 1030 K CA 0.561 56.700 56.287 -0.246 0.000 0.974 1030 K CB 0.173 32.558 32.500 -0.191 0.000 0.968 1030 K HN 0.156 nan 8.250 nan 0.000 0.475 1031 F N 0.961 120.855 119.950 -0.094 0.000 2.480 1031 F HA 0.329 4.853 4.527 -0.005 0.000 0.329 1031 F C 0.654 176.446 175.800 -0.014 0.000 1.091 1031 F CA -0.332 57.620 58.000 -0.080 0.000 0.972 1031 F CB 1.939 40.891 39.000 -0.080 0.000 1.150 1031 F HN 0.536 nan 8.300 nan 0.000 0.467 1032 S N -0.013 115.792 115.700 0.174 0.000 2.672 1032 S HA 0.382 4.850 4.470 -0.004 0.000 0.271 1032 S C -0.068 174.641 174.600 0.181 0.000 1.171 1032 S CA -0.809 57.475 58.200 0.141 0.000 0.817 1032 S CB 1.130 64.372 63.200 0.069 0.000 1.150 1032 S HN 0.239 nan 8.310 nan 0.000 0.478 1033 V N 1.234 121.248 119.914 0.166 0.000 2.469 1033 V HA -0.138 3.980 4.120 -0.004 0.000 0.251 1033 V C 2.914 179.119 176.094 0.185 0.000 1.064 1033 V CA 2.674 65.104 62.300 0.216 0.000 1.066 1033 V CB -1.511 30.424 31.823 0.186 0.000 0.667 1033 V HN 0.976 nan 8.190 nan 0.000 0.461 1034 A N 0.536 123.424 122.820 0.114 0.000 1.898 1034 A HA -0.187 4.131 4.320 -0.004 0.000 0.216 1034 A C 2.516 180.194 177.584 0.158 0.000 1.181 1034 A CA 2.088 54.177 52.037 0.087 0.000 0.620 1034 A CB -0.735 18.298 19.000 0.055 0.000 0.819 1034 A HN 0.688 nan 8.150 nan 0.000 0.442 1035 S N -0.083 115.705 115.700 0.148 0.000 2.447 1035 S HA -0.152 4.315 4.470 -0.004 0.000 0.233 1035 S C 1.277 176.084 174.600 0.346 0.000 1.006 1035 S CA 1.374 59.681 58.200 0.177 0.000 0.957 1035 S CB -0.399 62.793 63.200 -0.015 0.000 0.773 1035 S HN 0.482 nan 8.310 nan 0.000 0.507 1036 D N 1.425 122.045 120.400 0.367 0.000 2.183 1036 D HA 0.043 4.681 4.640 -0.004 0.000 0.203 1036 D C 2.014 178.642 176.300 0.546 0.000 0.969 1036 D CA 0.594 54.881 54.000 0.478 0.000 0.842 1036 D CB -0.343 40.761 40.800 0.506 0.000 0.957 1036 D HN 0.310 nan 8.370 nan 0.000 0.484 1037 V N 0.822 120.923 119.914 0.313 0.000 2.407 1037 V HA -0.186 3.932 4.120 -0.004 0.000 0.248 1037 V C 2.151 178.432 176.094 0.311 0.000 1.055 1037 V CA 1.141 63.466 62.300 0.042 0.000 1.049 1037 V CB -0.396 31.247 31.823 -0.301 0.000 0.662 1037 V HN 0.401 nan 8.190 nan 0.000 0.455 1038 W N 1.347 122.777 121.300 0.216 0.000 2.335 1038 W HA -0.212 4.450 4.660 0.004 0.000 0.311 1038 W C 2.487 179.279 176.519 0.455 0.000 1.213 1038 W CA 2.216 59.757 57.345 0.327 0.000 1.274 1038 W CB -0.620 29.003 29.460 0.273 0.000 1.148 1038 W HN 0.364 nan 8.180 nan 0.000 0.498 1039 S N 0.619 116.793 115.700 0.790 0.000 2.399 1039 S HA -0.230 4.237 4.470 -0.004 0.000 0.231 1039 S C 1.555 176.525 174.600 0.618 0.000 1.022 1039 S CA 1.496 60.148 58.200 0.752 0.000 0.983 1039 S CB -1.089 62.518 63.200 0.679 0.000 0.803 1039 S HN 0.367 nan 8.310 nan 0.000 0.480 1040 F N 2.856 123.054 119.950 0.414 0.000 2.186 1040 F HA 0.036 4.560 4.527 -0.005 0.000 0.299 1040 F C 2.244 178.180 175.800 0.226 0.000 1.090 1040 F CA 1.167 59.368 58.000 0.334 0.000 1.307 1040 F CB -0.864 38.371 39.000 0.392 0.000 1.019 1040 F HN 0.215 nan 8.300 nan 0.000 0.489 1041 G N 0.053 108.928 108.800 0.126 0.000 2.450 1041 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.220 1041 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.220 1041 G C 1.587 176.569 174.900 0.137 0.000 1.130 1041 G CA 1.260 46.227 45.100 -0.223 0.000 0.760 1041 G HN 0.368 nan 8.290 nan 0.000 0.557 1042 V N 0.410 120.588 119.914 0.441 0.000 2.488 1042 V HA -0.096 4.021 4.120 -0.004 0.000 0.246 1042 V C 2.944 179.237 176.094 0.331 0.000 1.046 1042 V CA 1.041 63.573 62.300 0.386 0.000 1.053 1042 V CB -0.172 31.675 31.823 0.040 0.000 0.679 1042 V HN 0.227 nan 8.190 nan 0.000 0.458 1043 V N 0.099 120.193 119.914 0.300 0.000 2.392 1043 V HA -0.261 3.856 4.120 -0.004 0.000 0.249 1043 V C 2.418 178.527 176.094 0.025 0.000 1.059 1043 V CA 2.051 64.472 62.300 0.202 0.000 1.051 1043 V CB -0.628 31.261 31.823 0.110 0.000 0.658 1043 V HN 0.479 nan 8.190 nan 0.000 0.455 1044 L N -0.632 120.494 121.223 -0.162 0.000 2.056 1044 L HA -0.140 4.198 4.340 -0.004 0.000 0.207 1044 L C 2.285 179.226 176.870 0.119 0.000 1.078 1044 L CA 1.977 56.752 54.840 -0.108 0.000 0.749 1044 L CB -1.014 40.862 42.059 -0.306 0.000 0.901 1044 L HN 0.491 nan 8.230 nan 0.000 0.433 1045 Y N 0.614 120.953 120.300 0.065 0.000 2.128 1045 Y HA -0.277 4.272 4.550 -0.002 0.000 0.284 1045 Y C 2.353 178.306 175.900 0.088 0.000 1.154 1045 Y CA 2.245 60.428 58.100 0.139 0.000 1.149 1045 Y CB -0.196 38.416 38.460 0.252 0.000 0.976 1045 Y HN 0.366 nan 8.280 nan 0.000 0.505 1046 E N 0.340 120.609 120.200 0.115 0.000 2.038 1046 E HA -0.257 4.091 4.350 -0.004 0.000 0.195 1046 E C 2.269 178.795 176.600 -0.123 0.000 1.000 1046 E CA 1.820 58.229 56.400 0.016 0.000 0.803 1046 E CB -0.463 29.362 29.700 0.209 0.000 0.750 1046 E HN 0.514 nan 8.360 nan 0.000 0.448 1047 L N -0.237 120.925 121.223 -0.102 0.000 2.043 1047 L HA -0.198 4.140 4.340 -0.004 0.000 0.212 1047 L C 2.284 178.769 176.870 -0.643 0.000 1.075 1047 L CA 1.211 55.884 54.840 -0.278 0.000 0.752 1047 L CB -0.339 41.588 42.059 -0.221 0.000 0.891 1047 L HN 0.108 nan 8.230 nan 0.000 0.432 1048 F N -0.401 119.286 119.950 -0.439 0.000 2.710 1048 F HA -0.074 4.450 4.527 -0.004 0.000 0.298 1048 F C 2.547 178.061 175.800 -0.476 0.000 1.137 1048 F CA 1.083 58.763 58.000 -0.533 0.000 1.444 1048 F CB -0.301 38.486 39.000 -0.354 0.000 1.111 1048 F HN 0.125 nan 8.300 nan 0.000 0.580 1049 T N -4.209 110.134 114.554 -0.351 0.000 3.113 1049 T HA -0.119 4.228 4.350 -0.004 0.000 0.256 1049 T C 0.526 175.201 174.700 -0.043 0.000 1.131 1049 T CA 0.172 62.126 62.100 -0.242 0.000 1.074 1049 T CB -0.987 67.641 68.868 -0.400 0.000 0.944 1049 T HN 0.368 nan 8.240 nan 0.000 0.516 1050 Y N 1.711 121.953 120.300 -0.096 0.000 3.491 1050 Y HA -0.200 4.348 4.550 -0.003 0.000 0.215 1050 Y C 0.530 176.410 175.900 -0.033 0.000 1.219 1050 Y CA 0.088 58.153 58.100 -0.057 0.000 1.485 1050 Y CB -2.364 36.070 38.460 -0.043 0.000 1.450 1050 Y HN 0.226 nan 8.280 nan 0.000 0.603 1051 I N -1.292 119.306 120.570 0.048 0.000 6.332 1051 I HA -0.338 3.830 4.170 -0.004 0.000 0.126 1051 I C 1.071 177.219 176.117 0.052 0.000 1.783 1051 I CA 1.399 62.732 61.300 0.055 0.000 2.232 1051 I CB -1.916 36.130 38.000 0.077 0.000 3.392 1051 I HN 0.650 nan 8.210 nan 0.000 0.225 1052 E N 1.372 121.598 120.200 0.044 0.000 2.558 1052 E HA -0.057 4.290 4.350 -0.004 0.000 0.255 1052 E C 1.130 177.744 176.600 0.022 0.000 0.968 1052 E CA 0.238 56.656 56.400 0.029 0.000 0.939 1052 E CB 0.672 30.387 29.700 0.023 0.000 0.921 1052 E HN 0.276 nan 8.360 nan 0.000 0.477 1053 K N 1.585 121.998 120.400 0.021 0.000 2.305 1053 K HA -0.054 4.264 4.320 -0.004 0.000 0.199 1053 K C 1.811 178.417 176.600 0.010 0.000 1.047 1053 K CA 1.003 57.304 56.287 0.024 0.000 0.976 1053 K CB 0.279 32.793 32.500 0.023 0.000 0.765 1053 K HN 0.482 nan 8.250 nan 0.000 0.474 1054 S N 0.673 116.375 115.700 0.002 0.000 2.453 1054 S HA -0.003 4.464 4.470 -0.004 0.000 0.231 1054 S C 1.287 175.878 174.600 -0.015 0.000 1.005 1054 S CA 0.688 58.883 58.200 -0.009 0.000 0.949 1054 S CB 0.033 63.228 63.200 -0.008 0.000 0.774 1054 S HN 0.068 nan 8.310 nan 0.000 0.510 1055 K N 2.152 122.551 120.400 -0.001 0.000 2.414 1055 K HA 0.263 4.581 4.320 -0.004 0.000 0.204 1055 K C 0.390 177.034 176.600 0.073 0.000 1.026 1055 K CA 0.095 56.393 56.287 0.019 0.000 1.108 1055 K CB 0.710 33.210 32.500 0.000 0.000 0.855 1055 K HN 0.561 nan 8.250 nan 0.000 0.517 1056 S N 1.055 116.780 115.700 0.041 0.000 2.589 1056 S HA 0.144 4.611 4.470 -0.004 0.000 0.265 1056 S C -1.828 172.743 174.600 -0.048 0.000 1.342 1056 S CA -0.851 57.394 58.200 0.074 0.000 1.005 1056 S CB 0.805 64.048 63.200 0.072 0.000 0.909 1056 S HN -0.182 nan 8.310 nan 0.000 0.555 1057 P HA -0.054 nan 4.420 nan 0.000 0.213 1057 P C -1.498 175.500 177.300 -0.503 0.000 1.170 1057 P CA 1.517 64.347 63.100 -0.450 0.000 0.902 1057 P CB -1.324 29.974 31.700 -0.671 0.000 0.789 1058 P HA -0.186 nan 4.420 nan 0.000 0.215 1058 P C 1.504 178.450 177.300 -0.591 0.000 1.157 1058 P CA 2.215 64.698 63.100 -1.029 0.000 0.874 1058 P CB -0.726 30.736 31.700 -0.395 0.000 0.790 1059 A N -0.067 122.579 122.820 -0.291 0.000 1.908 1059 A HA -0.230 4.088 4.320 -0.004 0.000 0.218 1059 A C 2.228 179.692 177.584 -0.200 0.000 1.181 1059 A CA 1.648 53.577 52.037 -0.179 0.000 0.627 1059 A CB -1.097 17.847 19.000 -0.093 0.000 0.818 1059 A HN 0.108 nan 8.150 nan 0.000 0.445 1060 E N -0.957 119.081 120.200 -0.271 0.000 2.072 1060 E HA -0.080 4.267 4.350 -0.004 0.000 0.190 1060 E C 1.812 178.223 176.600 -0.314 0.000 0.982 1060 E CA 0.782 57.000 56.400 -0.303 0.000 0.803 1060 E CB -0.363 29.095 29.700 -0.404 0.000 0.755 1060 E HN 0.757 nan 8.360 nan 0.000 0.453 1061 F N 0.458 120.231 119.950 -0.294 0.000 2.171 1061 F HA -0.176 4.351 4.527 0.000 0.000 0.300 1061 F C 2.511 178.270 175.800 -0.069 0.000 1.090 1061 F CA 0.552 58.456 58.000 -0.161 0.000 1.293 1061 F CB -0.058 38.912 39.000 -0.049 0.000 1.013 1061 F HN 0.007 nan 8.300 nan 0.000 0.486 1062 M N -0.285 119.328 119.600 0.023 0.000 2.132 1062 M HA -0.172 4.306 4.480 -0.004 0.000 0.263 1062 M C 2.203 178.516 176.300 0.023 0.000 1.065 1062 M CA 1.399 56.731 55.300 0.053 0.000 1.122 1062 M CB -1.203 31.390 32.600 -0.011 0.000 1.365 1062 M HN 0.099 nan 8.290 nan 0.000 0.411 1063 R N -0.024 120.461 120.500 -0.025 0.000 2.080 1063 R HA -0.144 4.194 4.340 -0.004 0.000 0.236 1063 R C 2.160 178.455 176.300 -0.007 0.000 1.137 1063 R CA 1.709 57.793 56.100 -0.028 0.000 0.943 1063 R CB -0.148 30.117 30.300 -0.058 0.000 0.846 1063 R HN 0.307 nan 8.270 nan 0.000 0.431 1064 M N 0.387 119.990 119.600 0.004 0.000 2.159 1064 M HA -0.130 4.348 4.480 -0.004 0.000 0.263 1064 M C 2.237 178.570 176.300 0.054 0.000 1.063 1064 M CA 1.492 56.810 55.300 0.029 0.000 1.110 1064 M CB -0.124 32.505 32.600 0.049 0.000 1.374 1064 M HN 0.345 nan 8.290 nan 0.000 0.411 1065 I N -2.771 117.846 120.570 0.078 0.000 3.427 1065 I HA 0.364 4.532 4.170 -0.004 0.000 0.288 1065 I C 0.570 176.664 176.117 -0.038 0.000 1.249 1065 I CA 0.304 61.634 61.300 0.051 0.000 1.421 1065 I CB -0.178 37.891 38.000 0.115 0.000 1.086 1065 I HN 0.248 nan 8.210 nan 0.000 0.448 1066 G N 2.290 111.082 108.800 -0.013 0.000 3.226 1066 G HA2 -0.186 3.771 3.960 -0.004 0.000 0.685 1066 G HA3 -0.186 3.771 3.960 -0.004 0.000 0.685 1066 G C -0.280 174.612 174.900 -0.013 0.000 1.207 1066 G CA -0.287 44.792 45.100 -0.034 0.000 0.877 1066 G HN 0.198 nan 8.290 nan 0.000 0.585 1067 N N 0.938 119.636 118.700 -0.003 0.000 2.453 1067 N HA -0.083 4.655 4.740 -0.004 0.000 0.183 1067 N C 1.866 177.382 175.510 0.010 0.000 1.041 1067 N CA 1.327 54.383 53.050 0.010 0.000 0.900 1067 N CB 0.061 38.551 38.487 0.005 0.000 0.961 1067 N HN 0.859 nan 8.380 nan 0.000 0.443 1068 D N 0.301 120.697 120.400 -0.006 0.000 2.348 1068 D HA -0.095 4.543 4.640 -0.004 0.000 0.216 1068 D C 0.101 176.399 176.300 -0.005 0.000 0.970 1068 D CA 0.613 54.609 54.000 -0.007 0.000 0.889 1068 D CB 0.007 40.797 40.800 -0.016 0.000 0.912 1068 D HN -0.094 nan 8.370 nan 0.000 0.524 1069 K N 1.197 121.590 120.400 -0.011 0.000 2.322 1069 K HA 0.281 4.598 4.320 -0.004 0.000 0.283 1069 K C 0.280 176.916 176.600 0.060 0.000 1.042 1069 K CA -0.035 56.260 56.287 0.013 0.000 0.958 1069 K CB 1.259 33.755 32.500 -0.006 0.000 0.984 1069 K HN 0.305 nan 8.250 nan 0.000 0.473 1070 Q N 0.172 120.012 119.800 0.067 0.000 2.397 1070 Q HA 0.476 4.814 4.340 -0.004 0.000 0.275 1070 Q C 0.413 176.452 176.000 0.065 0.000 1.090 1070 Q CA -0.629 55.212 55.803 0.063 0.000 0.809 1070 Q CB 2.199 30.963 28.738 0.044 0.000 1.362 1070 Q HN 0.779 nan 8.270 nan 0.000 0.431 1071 G N 1.366 110.200 108.800 0.057 0.000 2.602 1071 G HA2 -0.461 3.497 3.960 -0.004 0.000 0.306 1071 G HA3 -0.461 3.497 3.960 -0.004 0.000 0.306 1071 G C 0.796 175.725 174.900 0.048 0.000 1.301 1071 G CA 1.001 46.128 45.100 0.044 0.000 0.974 1071 G HN 0.787 nan 8.290 nan 0.000 0.547 1072 Q N -1.397 118.425 119.800 0.038 0.000 2.224 1072 Q HA -0.255 4.082 4.340 -0.004 0.000 0.213 1072 Q C 2.832 178.879 176.000 0.079 0.000 0.998 1072 Q CA 2.688 58.515 55.803 0.040 0.000 0.895 1072 Q CB -0.215 28.538 28.738 0.024 0.000 0.926 1072 Q HN 0.593 nan 8.270 nan 0.000 0.417 1073 M N -0.202 119.460 119.600 0.103 0.000 2.213 1073 M HA -0.152 4.325 4.480 -0.004 0.000 0.263 1073 M C 2.084 178.570 176.300 0.310 0.000 1.062 1073 M CA 1.153 56.579 55.300 0.210 0.000 1.105 1073 M CB -0.824 31.906 32.600 0.217 0.000 1.385 1073 M HN 0.321 nan 8.290 nan 0.000 0.417 1074 I N -0.354 120.329 120.570 0.189 0.000 2.194 1074 I HA -0.295 3.872 4.170 -0.004 0.000 0.246 1074 I C 2.288 178.466 176.117 0.102 0.000 1.093 1074 I CA 1.100 62.496 61.300 0.160 0.000 1.355 1074 I CB -0.409 37.648 38.000 0.096 0.000 1.046 1074 I HN 0.046 nan 8.210 nan 0.000 0.413 1075 V N 0.420 120.362 119.914 0.046 0.000 2.358 1075 V HA -0.290 3.827 4.120 -0.004 0.000 0.246 1075 V C 2.227 178.327 176.094 0.010 0.000 1.047 1075 V CA 1.814 64.102 62.300 -0.021 0.000 1.035 1075 V CB -0.804 31.004 31.823 -0.025 0.000 0.658 1075 V HN 0.388 nan 8.190 nan 0.000 0.452 1076 F N 0.701 120.612 119.950 -0.065 0.000 2.095 1076 F HA -0.237 4.281 4.527 -0.014 0.000 0.298 1076 F C 2.540 178.231 175.800 -0.182 0.000 1.104 1076 F CA 2.122 60.035 58.000 -0.144 0.000 1.232 1076 F CB -0.377 38.500 39.000 -0.205 0.000 0.987 1076 F HN 0.236 nan 8.300 nan 0.000 0.475 1077 H N -0.693 118.397 119.070 0.033 0.000 2.470 1077 H HA -0.033 4.523 4.556 0.001 0.000 0.289 1077 H C 2.179 177.443 175.328 -0.106 0.000 1.033 1077 H CA 1.269 57.287 56.048 -0.050 0.000 1.331 1077 H CB -0.270 29.568 29.762 0.126 0.000 1.414 1077 H HN 0.329 nan 8.280 nan 0.000 0.545 1078 L N 1.078 122.304 121.223 0.006 0.000 2.056 1078 L HA -0.101 4.236 4.340 -0.004 0.000 0.207 1078 L C 2.219 178.986 176.870 -0.172 0.000 1.078 1078 L CA 1.185 55.967 54.840 -0.097 0.000 0.749 1078 L CB -0.666 41.283 42.059 -0.185 0.000 0.901 1078 L HN 0.089 nan 8.230 nan 0.000 0.433 1079 I N -0.696 119.743 120.570 -0.218 0.000 2.142 1079 I HA -0.264 3.903 4.170 -0.004 0.000 0.240 1079 I C 2.454 178.430 176.117 -0.236 0.000 1.078 1079 I CA 1.159 62.314 61.300 -0.241 0.000 1.343 1079 I CB -0.489 37.354 38.000 -0.260 0.000 1.046 1079 I HN 0.255 nan 8.210 nan 0.000 0.405 1080 E N 0.558 120.561 120.200 -0.329 0.000 2.058 1080 E HA -0.259 4.089 4.350 -0.004 0.000 0.194 1080 E C 2.122 178.651 176.600 -0.118 0.000 0.997 1080 E CA 1.294 57.535 56.400 -0.265 0.000 0.801 1080 E CB -0.673 28.808 29.700 -0.365 0.000 0.746 1080 E HN 0.315 nan 8.360 nan 0.000 0.450 1081 L N 0.964 122.145 121.223 -0.070 0.000 1.971 1081 L HA -0.195 4.142 4.340 -0.004 0.000 0.215 1081 L C 2.418 179.301 176.870 0.022 0.000 1.072 1081 L CA 1.620 56.466 54.840 0.010 0.000 0.758 1081 L CB -0.716 41.382 42.059 0.066 0.000 0.889 1081 L HN 0.093 nan 8.230 nan 0.000 0.433 1082 L N -0.557 120.663 121.223 -0.004 0.000 2.079 1082 L HA -0.260 4.078 4.340 -0.004 0.000 0.210 1082 L C 2.658 179.552 176.870 0.040 0.000 1.081 1082 L CA 1.656 56.527 54.840 0.050 0.000 0.752 1082 L CB -0.730 41.320 42.059 -0.015 0.000 0.896 1082 L HN 0.366 nan 8.230 nan 0.000 0.433 1083 K N 0.267 120.649 120.400 -0.030 0.000 2.152 1083 K HA -0.166 4.152 4.320 -0.004 0.000 0.206 1083 K C 1.152 177.752 176.600 0.000 0.000 1.048 1083 K CA 1.233 57.502 56.287 -0.030 0.000 0.933 1083 K CB 0.040 32.494 32.500 -0.077 0.000 0.721 1083 K HN 0.362 nan 8.250 nan 0.000 0.447 1084 N N 1.358 120.062 118.700 0.007 0.000 2.276 1084 N HA 0.015 4.752 4.740 -0.004 0.000 0.212 1084 N C -0.644 174.891 175.510 0.041 0.000 1.127 1084 N CA 0.113 53.174 53.050 0.019 0.000 0.834 1084 N CB 0.466 38.959 38.487 0.011 0.000 1.014 1084 N HN 0.209 nan 8.380 nan 0.000 0.491 1085 N N -0.165 118.574 118.700 0.064 0.000 2.782 1085 N HA -0.121 4.617 4.740 -0.004 0.000 0.251 1085 N C 0.366 175.922 175.510 0.076 0.000 1.101 1085 N CA 0.852 53.951 53.050 0.082 0.000 0.764 1085 N CB -1.484 37.042 38.487 0.065 0.000 1.122 1085 N HN 0.313 nan 8.380 nan 0.000 0.561 1086 G N 0.281 109.127 108.800 0.077 0.000 2.343 1086 G HA2 0.372 4.330 3.960 -0.004 0.000 0.254 1086 G HA3 0.372 4.330 3.960 -0.004 0.000 0.254 1086 G C 0.343 175.300 174.900 0.095 0.000 1.277 1086 G CA 0.231 45.378 45.100 0.078 0.000 0.909 1086 G HN 0.177 nan 8.290 nan 0.000 0.502 1087 R N 0.486 120.993 120.500 0.012 0.000 2.739 1087 R HA 0.427 4.764 4.340 -0.004 0.000 0.271 1087 R C -0.308 175.793 176.300 -0.332 0.000 1.010 1087 R CA -0.975 55.047 56.100 -0.130 0.000 0.897 1087 R CB 1.124 31.412 30.300 -0.021 0.000 1.236 1087 R HN 0.469 nan 8.270 nan 0.000 0.466 1088 L N 4.214 125.002 121.223 -0.726 0.000 2.453 1088 L HA 0.294 4.631 4.340 -0.004 0.000 0.272 1088 L C -1.542 175.195 176.870 -0.223 0.000 1.182 1088 L CA -1.259 53.116 54.840 -0.775 0.000 0.858 1088 L CB 0.307 41.513 42.059 -1.422 0.000 1.120 1088 L HN 0.416 nan 8.230 nan 0.000 0.474 1089 P HA 0.032 nan 4.420 nan 0.000 0.274 1089 P C -0.782 176.588 177.300 0.117 0.000 1.246 1089 P CA -0.687 62.433 63.100 0.033 0.000 0.795 1089 P CB 0.558 32.247 31.700 -0.020 0.000 1.006 1090 R N 1.967 122.348 120.500 -0.198 0.000 2.458 1090 R HA 0.146 4.484 4.340 -0.004 0.000 0.303 1090 R C -2.046 174.156 176.300 -0.163 0.000 1.013 1090 R CA -1.135 54.669 56.100 -0.495 0.000 1.026 1090 R CB -0.720 28.859 30.300 -1.201 0.000 0.948 1090 R HN 0.327 nan 8.270 nan 0.000 0.417 1091 P HA -0.032 nan 4.420 nan 0.000 0.267 1091 P C -1.113 176.157 177.300 -0.051 0.000 1.200 1091 P CA 0.068 63.132 63.100 -0.060 0.000 0.772 1091 P CB 0.419 32.052 31.700 -0.113 0.000 0.855 1092 D N 2.007 122.397 120.400 -0.016 0.000 2.581 1092 D HA 0.181 4.819 4.640 -0.004 0.000 0.238 1092 D C 1.633 177.971 176.300 0.064 0.000 1.145 1092 D CA 1.882 55.888 54.000 0.010 0.000 0.866 1092 D CB -0.371 40.444 40.800 0.024 0.000 1.151 1092 D HN 0.691 nan 8.370 nan 0.000 0.500 1093 G N 1.977 110.809 108.800 0.053 0.000 2.176 1093 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.253 1093 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.253 1093 G C 0.615 175.602 174.900 0.144 0.000 0.979 1093 G CA 0.050 45.223 45.100 0.123 0.000 0.641 1093 G HN 0.759 nan 8.290 nan 0.000 0.530 1094 C N 3.106 122.416 119.300 0.017 0.000 2.651 1094 C HA 0.559 5.016 4.460 -0.004 0.000 0.410 1094 C C -0.750 174.144 174.990 -0.159 0.000 1.372 1094 C CA -1.564 57.372 59.018 -0.137 0.000 1.707 1094 C CB -0.218 27.379 27.740 -0.238 0.000 2.501 1094 C HN 0.445 nan 8.230 nan 0.000 0.598 1095 P HA 0.014 nan 4.420 nan 0.000 0.267 1095 P C 0.567 177.786 177.300 -0.135 0.000 1.195 1095 P CA 0.504 63.531 63.100 -0.121 0.000 0.773 1095 P CB 0.501 32.116 31.700 -0.141 0.000 0.837 1096 D N 1.164 121.531 120.400 -0.055 0.000 2.137 1096 D HA -0.120 4.517 4.640 -0.004 0.000 0.202 1096 D C 1.424 177.713 176.300 -0.018 0.000 0.970 1096 D CA 1.042 55.037 54.000 -0.008 0.000 0.837 1096 D CB 0.176 40.979 40.800 0.006 0.000 0.981 1096 D HN 0.618 nan 8.370 nan 0.000 0.475 1097 E N -0.000 120.168 120.200 -0.053 0.000 2.511 1097 E HA -0.058 4.290 4.350 -0.004 0.000 0.196 1097 E C 1.705 178.236 176.600 -0.115 0.000 1.066 1097 E CA 0.176 56.534 56.400 -0.069 0.000 0.871 1097 E CB 0.137 29.808 29.700 -0.048 0.000 0.863 1097 E HN 0.223 nan 8.360 nan 0.000 0.520 1098 I N 0.389 120.851 120.570 -0.180 0.000 2.703 1098 I HA -0.125 4.043 4.170 -0.004 0.000 0.259 1098 I C 1.951 177.925 176.117 -0.239 0.000 1.151 1098 I CA 0.702 61.831 61.300 -0.285 0.000 1.470 1098 I CB -1.033 36.593 38.000 -0.623 0.000 1.112 1098 I HN 0.172 nan 8.210 nan 0.000 0.437 1099 Y N 1.460 121.579 120.300 -0.302 0.000 2.439 1099 Y HA -0.065 4.483 4.550 -0.004 0.000 0.292 1099 Y C 2.471 178.234 175.900 -0.227 0.000 1.130 1099 Y CA 1.276 59.230 58.100 -0.243 0.000 1.254 1099 Y CB -0.167 38.195 38.460 -0.163 0.000 1.000 1099 Y HN 0.020 nan 8.280 nan 0.000 0.554 1100 M N -1.088 118.335 119.600 -0.295 0.000 2.236 1100 M HA -0.093 4.385 4.480 -0.004 0.000 0.266 1100 M C 1.975 178.068 176.300 -0.345 0.000 1.070 1100 M CA 1.300 56.394 55.300 -0.342 0.000 1.137 1100 M CB -0.174 32.315 32.600 -0.185 0.000 1.378 1100 M HN 0.195 nan 8.290 nan 0.000 0.426 1101 I N -0.027 120.376 120.570 -0.277 0.000 2.208 1101 I HA -0.356 3.811 4.170 -0.004 0.000 0.245 1101 I C 2.360 178.224 176.117 -0.422 0.000 1.097 1101 I CA 1.475 62.625 61.300 -0.250 0.000 1.363 1101 I CB -0.286 37.639 38.000 -0.125 0.000 1.051 1101 I HN 0.316 nan 8.210 nan 0.000 0.413 1102 M N -0.023 119.220 119.600 -0.595 0.000 2.065 1102 M HA -0.223 4.254 4.480 -0.004 0.000 0.259 1102 M C 2.522 177.928 176.300 -1.489 0.000 1.069 1102 M CA 2.657 57.282 55.300 -1.125 0.000 1.110 1102 M CB -0.790 31.172 32.600 -1.062 0.000 1.328 1102 M HN 0.437 nan 8.290 nan 0.000 0.405 1103 T N -2.162 111.785 114.554 -1.012 0.000 2.867 1103 T HA -0.088 4.260 4.350 -0.004 0.000 0.268 1103 T C 1.482 175.929 174.700 -0.421 0.000 1.057 1103 T CA 1.363 63.084 62.100 -0.631 0.000 1.136 1103 T CB -0.458 68.097 68.868 -0.521 0.000 0.874 1103 T HN 0.432 nan 8.240 nan 0.000 0.466 1104 E N 0.220 120.182 120.200 -0.397 0.000 2.110 1104 E HA -0.062 4.285 4.350 -0.004 0.000 0.193 1104 E C 2.422 178.884 176.600 -0.230 0.000 0.988 1104 E CA 1.288 57.539 56.400 -0.249 0.000 0.804 1104 E CB -0.385 29.192 29.700 -0.204 0.000 0.745 1104 E HN 0.572 nan 8.360 nan 0.000 0.458 1105 C N 0.373 119.458 119.300 -0.360 0.000 2.429 1105 C HA -0.113 4.344 4.460 -0.004 0.000 0.277 1105 C C 0.938 175.777 174.990 -0.251 0.000 1.262 1105 C CA -0.014 58.827 59.018 -0.295 0.000 1.733 1105 C CB -0.766 26.740 27.740 -0.390 0.000 2.010 1105 C HN 0.489 nan 8.230 nan 0.000 0.483 1106 W N 2.881 123.877 121.300 -0.507 0.000 1.664 1106 W HA 0.348 5.005 4.660 -0.004 0.000 0.428 1106 W C 0.247 176.568 176.519 -0.330 0.000 0.726 1106 W CA -0.474 56.259 57.345 -1.020 0.000 1.774 1106 W CB -1.469 27.297 29.460 -1.157 0.000 1.801 1106 W HN 0.338 nan 8.180 nan 0.000 0.243 1107 N N 1.713 120.545 118.700 0.220 0.000 2.372 1107 N HA 0.124 4.862 4.740 -0.004 0.000 0.285 1107 N C 0.921 176.654 175.510 0.372 0.000 1.008 1107 N CA -0.128 53.061 53.050 0.231 0.000 0.880 1107 N CB 0.954 39.504 38.487 0.105 0.000 1.239 1107 N HN 0.053 nan 8.380 nan 0.000 0.484 1108 N N 1.704 120.575 118.700 0.284 0.000 2.120 1108 N HA -0.160 4.577 4.740 -0.004 0.000 0.188 1108 N C 0.148 175.719 175.510 0.102 0.000 1.024 1108 N CA 0.838 54.003 53.050 0.192 0.000 0.852 1108 N CB -0.251 38.305 38.487 0.114 0.000 1.003 1108 N HN 0.588 nan 8.380 nan 0.000 0.424 1109 N N 1.914 120.665 118.700 0.084 0.000 2.416 1109 N HA -0.033 4.705 4.740 -0.004 0.000 0.271 1109 N C 1.083 176.626 175.510 0.056 0.000 1.245 1109 N CA 0.086 53.165 53.050 0.048 0.000 0.940 1109 N CB 0.734 39.241 38.487 0.034 0.000 1.175 1109 N HN -0.172 nan 8.380 nan 0.000 0.483 1110 V N 3.862 123.797 119.914 0.035 0.000 2.343 1110 V HA -0.237 3.880 4.120 -0.004 0.000 0.247 1110 V C 1.748 177.861 176.094 0.030 0.000 1.051 1110 V CA 1.512 63.834 62.300 0.037 0.000 1.036 1110 V CB -0.453 31.370 31.823 0.001 0.000 0.654 1110 V HN 0.650 nan 8.190 nan 0.000 0.451 1111 N N -0.207 118.502 118.700 0.015 0.000 2.381 1111 N HA -0.123 4.614 4.740 -0.004 0.000 0.182 1111 N C 1.776 177.287 175.510 0.002 0.000 1.025 1111 N CA 0.833 53.887 53.050 0.006 0.000 0.888 1111 N CB -0.237 38.250 38.487 0.001 0.000 0.965 1111 N HN 0.571 nan 8.380 nan 0.000 0.438 1112 Q N 0.044 119.849 119.800 0.008 0.000 2.444 1112 Q HA 0.101 4.439 4.340 -0.004 0.000 0.206 1112 Q C -0.121 175.872 176.000 -0.012 0.000 0.948 1112 Q CA 0.141 55.943 55.803 -0.002 0.000 0.946 1112 Q CB 0.319 29.059 28.738 0.004 0.000 1.027 1112 Q HN 0.281 nan 8.270 nan 0.000 0.513 1113 R N 1.845 122.341 120.500 -0.006 0.000 2.441 1113 R HA 0.189 4.526 4.340 -0.004 0.000 0.284 1113 R C -2.158 174.094 176.300 -0.079 0.000 1.070 1113 R CA -1.613 54.468 56.100 -0.031 0.000 1.047 1113 R CB 0.013 30.317 30.300 0.007 0.000 1.016 1113 R HN 0.013 nan 8.270 nan 0.000 0.477 1114 P HA -0.048 nan 4.420 nan 0.000 0.269 1114 P C -0.558 176.614 177.300 -0.212 0.000 1.217 1114 P CA -0.125 62.886 63.100 -0.148 0.000 0.783 1114 P CB 0.593 32.192 31.700 -0.168 0.000 0.898 1115 S N 0.215 115.812 115.700 -0.171 0.000 2.632 1115 S HA 0.253 4.721 4.470 -0.004 0.000 0.267 1115 S C 0.962 175.413 174.600 -0.250 0.000 1.276 1115 S CA -0.458 57.633 58.200 -0.181 0.000 0.998 1115 S CB 0.117 63.283 63.200 -0.057 0.000 0.953 1115 S HN 0.225 nan 8.310 nan 0.000 0.547 1116 F N 0.420 120.310 119.950 -0.099 0.000 2.234 1116 F HA 0.100 4.624 4.527 -0.005 0.000 0.299 1116 F C 2.696 178.432 175.800 -0.107 0.000 1.087 1116 F CA 1.069 58.973 58.000 -0.160 0.000 1.340 1116 F CB -0.440 38.476 39.000 -0.140 0.000 1.031 1116 F HN 0.614 nan 8.300 nan 0.000 0.500 1117 R N 0.528 121.095 120.500 0.111 0.000 2.091 1117 R HA -0.169 4.169 4.340 -0.004 0.000 0.238 1117 R C 1.661 177.975 176.300 0.024 0.000 1.136 1117 R CA 2.061 58.199 56.100 0.064 0.000 0.959 1117 R CB -0.297 30.034 30.300 0.051 0.000 0.856 1117 R HN 0.117 nan 8.270 nan 0.000 0.437 1118 D N 0.117 120.511 120.400 -0.010 0.000 2.183 1118 D HA -0.091 4.547 4.640 -0.004 0.000 0.203 1118 D C 1.906 178.183 176.300 -0.039 0.000 0.969 1118 D CA 0.799 54.782 54.000 -0.028 0.000 0.842 1118 D CB -0.036 40.736 40.800 -0.047 0.000 0.957 1118 D HN 0.241 nan 8.370 nan 0.000 0.484 1119 L N 0.612 121.791 121.223 -0.073 0.000 2.017 1119 L HA -0.142 4.195 4.340 -0.004 0.000 0.208 1119 L C 2.459 179.318 176.870 -0.018 0.000 1.073 1119 L CA 1.241 56.028 54.840 -0.087 0.000 0.745 1119 L CB -0.376 41.536 42.059 -0.245 0.000 0.894 1119 L HN -0.013 nan 8.230 nan 0.000 0.432 1120 A N -0.099 122.726 122.820 0.008 0.000 1.877 1120 A HA -0.177 4.141 4.320 -0.004 0.000 0.216 1120 A C 2.249 179.857 177.584 0.040 0.000 1.186 1120 A CA 1.419 53.481 52.037 0.042 0.000 0.620 1120 A CB -0.735 18.299 19.000 0.056 0.000 0.822 1120 A HN 0.314 nan 8.150 nan 0.000 0.443 1121 L N -0.945 120.295 121.223 0.027 0.000 1.970 1121 L HA -0.252 4.086 4.340 -0.004 0.000 0.212 1121 L C 2.916 179.797 176.870 0.019 0.000 1.071 1121 L CA 1.939 56.792 54.840 0.021 0.000 0.751 1121 L CB -0.441 41.625 42.059 0.013 0.000 0.889 1121 L HN 0.352 nan 8.230 nan 0.000 0.432 1122 R N -0.935 119.571 120.500 0.010 0.000 2.083 1122 R HA -0.173 4.165 4.340 -0.004 0.000 0.237 1122 R C 2.174 178.489 176.300 0.024 0.000 1.137 1122 R CA 1.589 57.694 56.100 0.007 0.000 0.951 1122 R CB -0.598 29.697 30.300 -0.008 0.000 0.851 1122 R HN 0.207 nan 8.270 nan 0.000 0.434 1123 V N 1.346 121.287 119.914 0.046 0.000 2.307 1123 V HA -0.234 3.884 4.120 -0.004 0.000 0.245 1123 V C 1.549 177.679 176.094 0.060 0.000 1.045 1123 V CA 1.958 64.300 62.300 0.072 0.000 1.024 1123 V CB -0.433 31.463 31.823 0.123 0.000 0.651 1123 V HN 0.269 nan 8.190 nan 0.000 0.449 1124 D N -0.523 119.908 120.400 0.053 0.000 2.123 1124 D HA -0.220 4.417 4.640 -0.004 0.000 0.196 1124 D C 2.159 178.479 176.300 0.033 0.000 0.992 1124 D CA 1.533 55.559 54.000 0.043 0.000 0.833 1124 D CB -0.278 40.545 40.800 0.039 0.000 0.954 1124 D HN 0.427 nan 8.370 nan 0.000 0.455 1125 Q N 0.446 120.262 119.800 0.026 0.000 2.061 1125 Q HA -0.115 4.223 4.340 -0.004 0.000 0.204 1125 Q C 2.092 178.104 176.000 0.021 0.000 0.984 1125 Q CA 1.256 57.070 55.803 0.019 0.000 0.846 1125 Q CB -0.446 28.299 28.738 0.012 0.000 0.902 1125 Q HN 0.365 nan 8.270 nan 0.000 0.421 1126 I N -0.249 120.335 120.570 0.024 0.000 2.226 1126 I HA -0.283 3.884 4.170 -0.004 0.000 0.245 1126 I C 2.331 178.470 176.117 0.037 0.000 1.100 1126 I CA 1.343 62.659 61.300 0.027 0.000 1.374 1126 I CB -0.245 37.770 38.000 0.026 0.000 1.057 1126 I HN 0.142 nan 8.210 nan 0.000 0.413 1127 R N 0.361 120.886 120.500 0.042 0.000 2.120 1127 R HA -0.185 4.153 4.340 -0.004 0.000 0.234 1127 R C 2.037 178.355 176.300 0.030 0.000 1.123 1127 R CA 1.365 57.490 56.100 0.041 0.000 0.975 1127 R CB -0.435 29.889 30.300 0.039 0.000 0.866 1127 R HN 0.412 nan 8.270 nan 0.000 0.446 1128 D N 0.970 121.386 120.400 0.025 0.000 2.087 1128 D HA -0.194 4.444 4.640 -0.004 0.000 0.192 1128 D C 1.689 178.000 176.300 0.019 0.000 0.993 1128 D CA 1.563 55.575 54.000 0.019 0.000 0.828 1128 D CB 0.157 40.967 40.800 0.016 0.000 0.968 1128 D HN 0.220 nan 8.370 nan 0.000 0.448 1129 Q N -0.444 119.368 119.800 0.020 0.000 2.167 1129 Q HA -0.037 4.300 4.340 -0.004 0.000 0.202 1129 Q C 2.410 178.423 176.000 0.023 0.000 0.970 1129 Q CA 0.896 56.710 55.803 0.018 0.000 0.855 1129 Q CB -0.007 28.741 28.738 0.017 0.000 0.911 1129 Q HN 0.366 nan 8.270 nan 0.000 0.438 1130 M N -0.139 119.479 119.600 0.031 0.000 2.080 1130 M HA -0.204 4.274 4.480 -0.004 0.000 0.260 1130 M C 2.313 178.630 176.300 0.028 0.000 1.068 1130 M CA 1.591 56.914 55.300 0.039 0.000 1.109 1130 M CB -0.352 32.283 32.600 0.058 0.000 1.342 1130 M HN 0.321 nan 8.290 nan 0.000 0.405 1131 A N 0.329 123.163 122.820 0.023 0.000 1.902 1131 A HA 0.063 4.381 4.320 -0.004 0.000 0.217 1131 A C 1.577 179.168 177.584 0.012 0.000 1.181 1131 A CA 1.498 53.544 52.037 0.016 0.000 0.623 1131 A CB -1.398 17.611 19.000 0.014 0.000 0.818 1131 A HN 0.500 nan 8.150 nan 0.000 0.443 1132 G N 0.000 108.807 108.800 0.012 0.000 5.446 1132 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 1132 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 1132 G CA 0.000 45.105 45.100 0.009 0.000 0.502 1132 G HN 0.000 nan 8.290 nan 0.000 0.925