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 1kfl_1_C DATA FIRST_RESID 2 DATA SEQUENCE NYQNDDLRIK EIKELLPPVA LLEKFPATEN AANTVAHARK AIHKILKGND DATA SEQUENCE DRLLVVIGPC SIHDPVAAKE YATRLLALRE ELKDELEIVX RVYFEKPRTT DATA SEQUENCE VGWKGLINDP HXDNSFQIND GLRIARKLLL DINDSGLPAA GEFLDXITPQ DATA SEQUENCE YLADLXSWGA IGARTTESQV HRELASGLSC PVGFKNGTDG TIKVAIDAIN DATA SEQUENCE AAGAPHCFLS VTKWGHSAIV NTSGNGDCHI ILRGGKEPNY SAKHVAEVKE DATA SEQUENCE GLNKAGLPAQ VXIDFSHANS SKQFKKQXDV CADVCQQIAG GEKAIIGVXV DATA SEQUENCE ESHLVEGNQS LESGEPLAYG KSITDACIGW EDTDALLRQL ANAVKARRG 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.241 175.510 -0.448 0.000 1.280 2 N CA 0.000 52.870 53.050 -0.299 0.000 0.885 2 N CB 0.000 38.398 38.487 -0.149 0.000 1.341 3 Y N 0.636 120.937 120.300 0.002 0.000 2.387 3 Y HA 0.362 4.912 4.550 0.000 0.000 0.336 3 Y C 1.033 176.934 175.900 0.001 0.000 1.067 3 Y CA -0.608 57.492 58.100 0.001 0.000 1.114 3 Y CB 1.425 39.886 38.460 0.001 0.000 1.208 3 Y HN 0.245 nan 8.280 nan 0.000 0.458 4 Q N 2.042 121.925 119.800 0.139 0.000 2.394 4 Q HA 0.083 4.423 4.340 -0.000 0.000 0.248 4 Q C 0.077 176.124 176.000 0.079 0.000 0.992 4 Q CA -0.048 55.803 55.803 0.079 0.000 0.888 4 Q CB 0.276 29.047 28.738 0.056 0.000 1.257 4 Q HN 0.685 nan 8.270 nan 0.000 0.462 5 N N 1.231 119.962 118.700 0.051 0.000 2.678 5 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 5 N C -1.190 174.345 175.510 0.042 0.000 1.119 5 N CA 1.405 54.478 53.050 0.038 0.000 0.718 5 N CB -0.888 37.616 38.487 0.029 0.000 1.060 5 N HN 0.606 nan 8.380 nan 0.000 0.552 6 D N -0.039 120.399 120.400 0.063 0.000 2.228 6 D HA 0.349 4.989 4.640 -0.000 0.000 0.247 6 D C 0.131 176.462 176.300 0.051 0.000 0.995 6 D CA -0.315 53.723 54.000 0.063 0.000 0.903 6 D CB 0.681 41.552 40.800 0.119 0.000 1.205 6 D HN -0.023 nan 8.370 nan 0.000 0.459 7 D N 1.688 122.108 120.400 0.034 0.000 2.845 7 D HA -0.195 4.445 4.640 -0.000 0.000 0.229 7 D C 1.496 177.808 176.300 0.021 0.000 1.170 7 D CA 0.479 54.494 54.000 0.025 0.000 0.717 7 D CB -0.718 40.103 40.800 0.035 0.000 1.073 7 D HN 0.479 nan 8.370 nan 0.000 0.424 8 L N -0.673 120.561 121.223 0.019 0.000 2.043 8 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 8 L C 2.113 178.989 176.870 0.010 0.000 1.075 8 L CA 1.467 56.316 54.840 0.015 0.000 0.752 8 L CB -0.298 41.769 42.059 0.013 0.000 0.891 8 L HN 0.058 nan 8.230 nan 0.000 0.432 9 R N 0.001 120.504 120.500 0.006 0.000 2.586 9 R HA 0.259 4.599 4.340 -0.000 0.000 0.306 9 R C -0.468 175.831 176.300 -0.002 0.000 1.079 9 R CA -0.207 55.894 56.100 0.002 0.000 1.083 9 R CB 0.500 30.800 30.300 -0.001 0.000 1.306 9 R HN 0.137 nan 8.270 nan 0.000 0.567 10 I N 1.405 121.976 120.570 0.001 0.000 2.307 10 I HA 0.132 4.302 4.170 -0.000 0.000 0.289 10 I C 1.155 177.273 176.117 0.002 0.000 1.021 10 I CA -0.264 61.035 61.300 -0.003 0.000 1.224 10 I CB 1.501 39.501 38.000 0.001 0.000 1.376 10 I HN 0.003 nan 8.210 nan 0.000 0.470 11 K N 3.920 124.318 120.400 -0.003 0.000 2.057 11 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 11 K C 0.533 177.139 176.600 0.009 0.000 1.050 11 K CA 1.219 57.509 56.287 0.005 0.000 0.935 11 K CB 0.455 32.958 32.500 0.005 0.000 0.715 11 K HN 0.721 nan 8.250 nan 0.000 0.439 12 E N -0.425 119.776 120.200 0.001 0.000 2.401 12 E HA 0.241 4.591 4.350 -0.000 0.000 0.283 12 E C -1.948 174.651 176.600 -0.002 0.000 1.053 12 E CA -0.572 55.833 56.400 0.007 0.000 0.842 12 E CB 1.236 30.946 29.700 0.018 0.000 1.222 12 E HN 0.061 nan 8.360 nan 0.000 0.429 13 I N 3.262 123.836 120.570 0.006 0.000 2.548 13 I HA 0.480 4.650 4.170 -0.000 0.000 0.287 13 I C -1.869 174.256 176.117 0.013 0.000 1.103 13 I CA -0.440 60.861 61.300 0.002 0.000 1.049 13 I CB 1.130 39.131 38.000 0.002 0.000 1.232 13 I HN 0.641 nan 8.210 nan 0.000 0.429 14 K N 4.827 125.234 120.400 0.012 0.000 2.426 14 K HA 0.602 4.922 4.320 -0.000 0.000 0.251 14 K C -0.907 175.708 176.600 0.025 0.000 0.941 14 K CA -0.874 55.427 56.287 0.023 0.000 0.808 14 K CB 1.952 34.469 32.500 0.029 0.000 1.265 14 K HN 0.291 nan 8.250 nan 0.000 0.432 15 E N 1.031 121.253 120.200 0.036 0.000 2.508 15 E HA 0.003 4.353 4.350 -0.000 0.000 0.266 15 E C -0.903 175.725 176.600 0.048 0.000 1.010 15 E CA 0.147 56.576 56.400 0.047 0.000 0.955 15 E CB 0.270 30.004 29.700 0.056 0.000 0.946 15 E HN 0.426 nan 8.360 nan 0.000 0.454 16 L N 2.847 124.107 121.223 0.062 0.000 2.334 16 L HA 0.374 4.714 4.340 -0.000 0.000 0.273 16 L C -0.825 176.119 176.870 0.123 0.000 1.013 16 L CA -0.517 54.360 54.840 0.061 0.000 0.816 16 L CB 1.263 43.340 42.059 0.031 0.000 1.278 16 L HN 0.527 nan 8.230 nan 0.000 0.431 17 L N 6.021 127.323 121.223 0.131 0.000 2.559 17 L HA 0.107 4.447 4.340 -0.000 0.000 0.282 17 L C -1.788 175.247 176.870 0.276 0.000 1.232 17 L CA -1.137 53.811 54.840 0.179 0.000 0.885 17 L CB 0.134 42.301 42.059 0.181 0.000 1.131 17 L HN 0.502 nan 8.230 nan 0.000 0.498 18 P HA 0.112 nan 4.420 nan 0.000 0.272 18 P C -2.340 174.929 177.300 -0.051 0.000 1.223 18 P CA -1.552 61.610 63.100 0.103 0.000 0.784 18 P CB 0.475 32.236 31.700 0.103 0.000 0.923 19 P HA -0.208 nan 4.420 nan 0.000 0.215 19 P C 1.737 178.848 177.300 -0.315 0.000 1.163 19 P CA 1.078 63.728 63.100 -0.750 0.000 0.894 19 P CB -0.280 30.941 31.700 -0.798 0.000 0.791 20 V N -0.246 119.498 119.914 -0.283 0.000 2.370 20 V HA -0.348 3.772 4.120 -0.000 0.000 0.252 20 V C 2.125 178.173 176.094 -0.077 0.000 1.068 20 V CA 2.573 64.736 62.300 -0.229 0.000 1.061 20 V CB -1.456 30.177 31.823 -0.318 0.000 0.656 20 V HN 0.101 nan 8.190 nan 0.000 0.455 21 A N -0.247 122.569 122.820 -0.006 0.000 1.865 21 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 21 A C 2.169 179.792 177.584 0.064 0.000 1.191 21 A CA 2.076 54.140 52.037 0.045 0.000 0.623 21 A CB -0.659 18.392 19.000 0.084 0.000 0.826 21 A HN 0.490 nan 8.150 nan 0.000 0.444 22 L N -0.605 120.686 121.223 0.112 0.000 2.083 22 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 22 L C 2.564 179.541 176.870 0.178 0.000 1.083 22 L CA 1.486 56.455 54.840 0.215 0.000 0.752 22 L CB -1.369 40.854 42.059 0.273 0.000 0.899 22 L HN 0.410 nan 8.230 nan 0.000 0.433 23 L N -0.858 120.395 121.223 0.050 0.000 2.056 23 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 23 L C 2.627 179.505 176.870 0.014 0.000 1.078 23 L CA 0.887 55.740 54.840 0.022 0.000 0.749 23 L CB -0.366 41.651 42.059 -0.070 0.000 0.901 23 L HN 0.234 nan 8.230 nan 0.000 0.433 24 E N 0.201 120.393 120.200 -0.015 0.000 2.106 24 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 24 E C 2.057 178.614 176.600 -0.073 0.000 0.984 24 E CA 1.092 57.473 56.400 -0.032 0.000 0.806 24 E CB 0.013 29.700 29.700 -0.022 0.000 0.750 24 E HN 0.406 nan 8.360 nan 0.000 0.458 25 K N -0.473 119.857 120.400 -0.116 0.000 2.137 25 K HA -0.017 4.303 4.320 -0.000 0.000 0.202 25 K C 0.137 176.410 176.600 -0.546 0.000 1.052 25 K CA 0.535 56.605 56.287 -0.362 0.000 0.961 25 K CB 0.224 32.435 32.500 -0.482 0.000 0.741 25 K HN -0.065 nan 8.250 nan 0.000 0.452 26 F N 2.869 122.827 119.950 0.014 0.000 2.523 26 F HA 0.350 4.877 4.527 -0.000 0.000 0.322 26 F C -2.298 173.508 175.800 0.009 0.000 1.361 26 F CA -2.429 55.580 58.000 0.016 0.000 1.151 26 F CB 1.144 40.158 39.000 0.024 0.000 1.391 26 F HN -0.042 nan 8.300 nan 0.000 0.566 27 P HA 0.189 nan 4.420 nan 0.000 0.274 27 P C -0.399 176.949 177.300 0.080 0.000 1.237 27 P CA -0.253 62.889 63.100 0.070 0.000 0.793 27 P CB 1.330 33.045 31.700 0.025 0.000 0.977 28 A N 2.261 125.113 122.820 0.054 0.000 2.451 28 A HA 0.373 4.693 4.320 -0.000 0.000 0.266 28 A C 1.133 178.737 177.584 0.033 0.000 1.119 28 A CA -0.073 51.991 52.037 0.046 0.000 0.786 28 A CB -0.921 18.096 19.000 0.028 0.000 1.061 28 A HN 0.663 nan 8.150 nan 0.000 0.503 29 T N 0.150 114.727 114.554 0.038 0.000 2.640 29 T HA 0.071 4.421 4.350 -0.000 0.000 0.316 29 T C 0.993 175.700 174.700 0.013 0.000 1.036 29 T CA 0.604 62.720 62.100 0.027 0.000 1.009 29 T CB 0.433 69.320 68.868 0.032 0.000 1.017 29 T HN 0.715 nan 8.240 nan 0.000 0.530 30 E N 0.229 120.434 120.200 0.009 0.000 2.107 30 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 30 E C 1.855 178.448 176.600 -0.013 0.000 0.982 30 E CA 0.775 57.174 56.400 -0.001 0.000 0.809 30 E CB -0.061 29.643 29.700 0.006 0.000 0.756 30 E HN 0.563 nan 8.360 nan 0.000 0.459 31 N N 1.017 119.716 118.700 -0.002 0.000 2.062 31 N HA -0.157 4.583 4.740 -0.000 0.000 0.191 31 N C 1.852 177.349 175.510 -0.023 0.000 1.042 31 N CA 1.422 54.468 53.050 -0.007 0.000 0.845 31 N CB -0.780 37.714 38.487 0.011 0.000 1.024 31 N HN 0.175 nan 8.380 nan 0.000 0.424 32 A N 1.373 124.192 122.820 -0.002 0.000 1.903 32 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 32 A C 2.404 179.975 177.584 -0.021 0.000 1.191 32 A CA 2.660 54.698 52.037 0.003 0.000 0.638 32 A CB -1.130 17.885 19.000 0.025 0.000 0.823 32 A HN 0.379 nan 8.150 nan 0.000 0.451 33 A N -0.298 122.505 122.820 -0.028 0.000 1.940 33 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 33 A C 1.994 179.509 177.584 -0.116 0.000 1.176 33 A CA 1.872 53.881 52.037 -0.047 0.000 0.631 33 A CB -0.621 18.359 19.000 -0.034 0.000 0.814 33 A HN 0.598 nan 8.150 nan 0.000 0.446 34 N N -0.217 118.376 118.700 -0.178 0.000 2.051 34 N HA -0.109 4.631 4.740 -0.000 0.000 0.192 34 N C 1.827 177.053 175.510 -0.472 0.000 1.049 34 N CA 2.018 54.800 53.050 -0.446 0.000 0.845 34 N CB -1.135 37.128 38.487 -0.373 0.000 1.031 34 N HN 0.447 nan 8.380 nan 0.000 0.425 35 T N 1.767 116.200 114.554 -0.202 0.000 2.653 35 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 35 T C 2.127 176.810 174.700 -0.028 0.000 1.037 35 T CA 1.499 63.562 62.100 -0.061 0.000 1.159 35 T CB -0.568 68.297 68.868 -0.005 0.000 0.859 35 T HN -0.011 nan 8.240 nan 0.000 0.449 36 V N 1.406 121.300 119.914 -0.035 0.000 2.237 36 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 36 V C 2.871 178.975 176.094 0.017 0.000 1.046 36 V CA 1.829 64.136 62.300 0.012 0.000 1.007 36 V CB -1.287 30.545 31.823 0.014 0.000 0.638 36 V HN 0.581 nan 8.190 nan 0.000 0.445 37 A N -0.923 121.872 122.820 -0.041 0.000 1.883 37 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 37 A C 1.988 179.647 177.584 0.125 0.000 1.186 37 A CA 2.345 54.387 52.037 0.009 0.000 0.624 37 A CB -0.964 18.015 19.000 -0.035 0.000 0.822 37 A HN 0.777 nan 8.150 nan 0.000 0.444 38 H N -0.960 118.139 119.070 0.049 0.000 2.326 38 H HA 0.029 4.585 4.556 -0.000 0.000 0.301 38 H C 2.536 177.901 175.328 0.061 0.000 1.081 38 H CA 0.671 56.749 56.048 0.050 0.000 1.334 38 H CB -0.039 29.748 29.762 0.042 0.000 1.385 38 H HN 0.562 nan 8.280 nan 0.000 0.504 39 A N 1.346 124.278 122.820 0.187 0.000 1.972 39 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 39 A C 2.261 179.934 177.584 0.148 0.000 1.169 39 A CA 1.273 53.394 52.037 0.140 0.000 0.635 39 A CB -0.312 18.755 19.000 0.113 0.000 0.810 39 A HN 0.331 nan 8.150 nan 0.000 0.446 40 R N -0.575 120.013 120.500 0.147 0.000 2.062 40 R HA -0.075 4.265 4.340 -0.000 0.000 0.229 40 R C 2.371 178.771 176.300 0.167 0.000 1.128 40 R CA 1.481 57.673 56.100 0.153 0.000 0.960 40 R CB -0.299 30.070 30.300 0.114 0.000 0.855 40 R HN 0.566 nan 8.270 nan 0.000 0.432 41 K N 0.795 121.287 120.400 0.154 0.000 2.103 41 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 41 K C 2.020 178.730 176.600 0.183 0.000 1.048 41 K CA 1.456 57.843 56.287 0.166 0.000 0.930 41 K CB -0.073 32.511 32.500 0.140 0.000 0.716 41 K HN 0.160 nan 8.250 nan 0.000 0.444 42 A N 1.348 124.253 122.820 0.143 0.000 1.877 42 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 42 A C 2.071 179.720 177.584 0.107 0.000 1.186 42 A CA 1.416 53.515 52.037 0.104 0.000 0.620 42 A CB -0.518 18.531 19.000 0.082 0.000 0.822 42 A HN 0.345 nan 8.150 nan 0.000 0.443 43 I N -1.128 119.527 120.570 0.142 0.000 2.394 43 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 43 I C 2.459 178.686 176.117 0.183 0.000 1.136 43 I CA 1.651 63.043 61.300 0.154 0.000 1.425 43 I CB -0.416 37.719 38.000 0.225 0.000 1.079 43 I HN 0.572 nan 8.210 nan 0.000 0.425 44 H N 1.652 120.787 119.070 0.108 0.000 2.353 44 H HA -0.139 4.417 4.556 -0.000 0.000 0.300 44 H C 2.117 177.490 175.328 0.074 0.000 1.090 44 H CA 1.780 57.886 56.048 0.098 0.000 1.327 44 H CB 0.100 29.913 29.762 0.085 0.000 1.383 44 H HN 0.149 nan 8.280 nan 0.000 0.508 45 K N -0.074 120.289 120.400 -0.060 0.000 2.025 45 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 45 K C 2.366 178.909 176.600 -0.095 0.000 1.049 45 K CA 1.489 57.697 56.287 -0.133 0.000 0.933 45 K CB -0.041 32.446 32.500 -0.022 0.000 0.714 45 K HN 0.293 nan 8.250 nan 0.000 0.438 46 I N 1.481 122.032 120.570 -0.032 0.000 2.248 46 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 46 I C 2.153 178.250 176.117 -0.034 0.000 1.107 46 I CA 1.377 62.660 61.300 -0.028 0.000 1.373 46 I CB -0.311 37.679 38.000 -0.016 0.000 1.055 46 I HN 0.163 nan 8.210 nan 0.000 0.418 47 L N 0.189 121.399 121.223 -0.021 0.000 2.240 47 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 47 L C 2.376 179.221 176.870 -0.042 0.000 1.106 47 L CA 0.948 55.791 54.840 0.004 0.000 0.793 47 L CB -0.385 41.733 42.059 0.097 0.000 0.927 47 L HN 0.186 nan 8.230 nan 0.000 0.446 48 K N -0.183 120.130 120.400 -0.144 0.000 2.426 48 K HA 0.027 4.347 4.320 -0.000 0.000 0.193 48 K C 1.386 177.935 176.600 -0.085 0.000 1.028 48 K CA 0.708 56.898 56.287 -0.161 0.000 1.047 48 K CB 0.249 32.536 32.500 -0.355 0.000 0.821 48 K HN 0.293 nan 8.250 nan 0.000 0.513 49 G N 0.955 109.716 108.800 -0.065 0.000 2.299 49 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.237 49 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.237 49 G C 0.215 175.093 174.900 -0.037 0.000 1.027 49 G CA 0.329 45.406 45.100 -0.038 0.000 0.619 49 G HN 0.517 nan 8.290 nan 0.000 0.513 50 N N 1.818 120.488 118.700 -0.050 0.000 2.719 50 N HA 0.228 4.968 4.740 -0.000 0.000 0.207 50 N C -0.428 175.067 175.510 -0.026 0.000 1.551 50 N CA 0.853 53.882 53.050 -0.035 0.000 0.914 50 N CB 0.007 38.471 38.487 -0.039 0.000 1.215 50 N HN 0.488 nan 8.380 nan 0.000 0.480 51 D N -0.034 120.351 120.400 -0.025 0.000 2.787 51 D HA -0.009 4.631 4.640 -0.000 0.000 0.215 51 D C -0.847 175.442 176.300 -0.018 0.000 1.246 51 D CA -0.644 53.345 54.000 -0.017 0.000 0.798 51 D CB 1.146 41.937 40.800 -0.015 0.000 1.649 51 D HN 0.113 nan 8.370 nan 0.000 0.507 52 D N 1.221 121.613 120.400 -0.014 0.000 2.339 52 D HA 0.095 4.735 4.640 -0.000 0.000 0.217 52 D C 0.411 176.702 176.300 -0.016 0.000 1.050 52 D CA 0.113 54.105 54.000 -0.013 0.000 0.856 52 D CB 0.271 41.065 40.800 -0.010 0.000 0.922 52 D HN 0.048 nan 8.370 nan 0.000 0.518 53 R N -0.337 120.152 120.500 -0.018 0.000 2.649 53 R HA 0.442 4.782 4.340 -0.000 0.000 0.270 53 R C -0.689 175.591 176.300 -0.034 0.000 1.105 53 R CA -0.897 55.189 56.100 -0.023 0.000 1.193 53 R CB 0.623 30.911 30.300 -0.021 0.000 1.120 53 R HN 0.122 nan 8.270 nan 0.000 0.561 54 L N 2.141 123.339 121.223 -0.042 0.000 2.296 54 L HA 0.282 4.622 4.340 -0.000 0.000 0.286 54 L C -1.173 175.644 176.870 -0.089 0.000 1.023 54 L CA -0.711 54.092 54.840 -0.061 0.000 0.812 54 L CB 1.344 43.371 42.059 -0.052 0.000 1.223 54 L HN 0.366 nan 8.230 nan 0.000 0.421 55 L N 6.687 127.838 121.223 -0.120 0.000 2.360 55 L HA 0.451 4.791 4.340 -0.000 0.000 0.276 55 L C -0.852 175.887 176.870 -0.219 0.000 1.121 55 L CA 0.344 55.085 54.840 -0.166 0.000 0.845 55 L CB 0.940 42.876 42.059 -0.205 0.000 1.143 55 L HN 0.403 nan 8.230 nan 0.000 0.452 56 V N 6.500 126.284 119.914 -0.216 0.000 2.357 56 V HA 0.267 4.387 4.120 -0.000 0.000 0.281 56 V C -0.230 175.709 176.094 -0.259 0.000 1.015 56 V CA -0.694 61.461 62.300 -0.241 0.000 0.827 56 V CB 1.451 33.164 31.823 -0.183 0.000 1.018 56 V HN 0.505 nan 8.190 nan 0.000 0.432 57 V N 6.921 126.625 119.914 -0.349 0.000 2.299 57 V HA 0.409 4.529 4.120 -0.000 0.000 0.255 57 V C -0.023 175.926 176.094 -0.240 0.000 1.100 57 V CA 0.067 62.168 62.300 -0.331 0.000 0.938 57 V CB 0.779 32.286 31.823 -0.527 0.000 1.139 57 V HN 0.739 nan 8.190 nan 0.000 0.490 58 I N 3.689 124.169 120.570 -0.151 0.000 2.509 58 I HA 0.946 5.116 4.170 -0.000 0.000 0.293 58 I C 0.183 176.287 176.117 -0.021 0.000 1.020 58 I CA 0.041 61.280 61.300 -0.103 0.000 1.088 58 I CB 1.944 39.901 38.000 -0.072 0.000 1.267 58 I HN 0.671 nan 8.210 nan 0.000 0.430 59 G N 5.342 114.080 108.800 -0.103 0.000 2.316 59 G HA2 0.245 4.205 3.960 -0.000 0.000 0.296 59 G HA3 0.245 4.205 3.960 -0.000 0.000 0.296 59 G C -3.342 171.290 174.900 -0.447 0.000 1.399 59 G CA -0.900 44.028 45.100 -0.288 0.000 0.833 59 G HN 0.359 nan 8.290 nan 0.000 0.565 60 P HA 0.105 nan 4.420 nan 0.000 0.266 60 P C 1.359 178.473 177.300 -0.310 0.000 1.186 60 P CA -0.003 62.770 63.100 -0.546 0.000 0.767 60 P CB 0.774 32.008 31.700 -0.775 0.000 0.820 61 C N 2.380 121.574 119.300 -0.176 0.000 2.393 61 C HA -0.072 4.388 4.460 -0.000 0.000 0.276 61 C C 1.052 175.988 174.990 -0.090 0.000 1.215 61 C CA 1.881 60.819 59.018 -0.133 0.000 1.743 61 C CB -1.346 26.360 27.740 -0.057 0.000 2.044 61 C HN 0.758 nan 8.230 nan 0.000 0.464 62 S N -0.956 114.751 115.700 0.011 0.000 2.541 62 S HA 0.682 5.152 4.470 -0.000 0.000 0.271 62 S C -1.074 173.636 174.600 0.183 0.000 1.133 62 S CA -0.757 57.513 58.200 0.116 0.000 0.876 62 S CB 1.022 64.369 63.200 0.245 0.000 1.105 62 S HN 0.388 nan 8.310 nan 0.000 0.470 63 I N 3.888 124.574 120.570 0.193 0.000 2.331 63 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 63 I C 0.975 177.402 176.117 0.518 0.000 0.998 63 I CA -0.669 60.777 61.300 0.244 0.000 1.267 63 I CB 1.112 39.165 38.000 0.089 0.000 1.386 63 I HN 0.965 nan 8.210 nan 0.000 0.476 64 H N 2.975 122.193 119.070 0.247 0.000 3.360 64 H HA 0.280 4.836 4.556 -0.000 0.000 0.262 64 H C -0.849 174.522 175.328 0.071 0.000 1.149 64 H CA -0.259 55.891 56.048 0.170 0.000 1.181 64 H CB 0.600 30.172 29.762 -0.316 0.000 1.564 64 H HN 0.576 nan 8.280 nan 0.000 0.565 65 D N 1.157 121.344 120.400 -0.355 0.000 2.478 65 D HA 0.279 4.919 4.640 -0.000 0.000 0.240 65 D C -2.249 173.995 176.300 -0.092 0.000 1.364 65 D CA -1.782 52.059 54.000 -0.265 0.000 0.987 65 D CB 2.406 42.939 40.800 -0.445 0.000 1.328 65 D HN -0.185 nan 8.370 nan 0.000 0.584 66 P HA -0.151 nan 4.420 nan 0.000 0.217 66 P C 1.453 178.779 177.300 0.045 0.000 1.148 66 P CA 0.582 63.704 63.100 0.036 0.000 0.828 66 P CB 0.392 32.118 31.700 0.043 0.000 0.783 67 V N 0.131 120.082 119.914 0.062 0.000 2.261 67 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 67 V C 2.444 178.645 176.094 0.179 0.000 1.047 67 V CA 2.362 64.739 62.300 0.128 0.000 1.015 67 V CB -1.696 30.235 31.823 0.181 0.000 0.642 67 V HN 0.110 nan 8.190 nan 0.000 0.446 68 A N -0.098 122.779 122.820 0.095 0.000 1.898 68 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 68 A C 2.427 180.012 177.584 0.002 0.000 1.181 68 A CA 1.936 53.883 52.037 -0.149 0.000 0.620 68 A CB -0.835 17.794 19.000 -0.619 0.000 0.819 68 A HN 0.571 nan 8.150 nan 0.000 0.442 69 A N 0.100 122.918 122.820 -0.003 0.000 1.940 69 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 69 A C 2.083 179.708 177.584 0.068 0.000 1.176 69 A CA 1.842 53.883 52.037 0.006 0.000 0.631 69 A CB -0.398 18.600 19.000 -0.004 0.000 0.814 69 A HN 0.538 nan 8.150 nan 0.000 0.446 70 K N -0.747 119.691 120.400 0.064 0.000 2.228 70 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 70 K C 1.932 178.557 176.600 0.042 0.000 1.051 70 K CA 0.983 57.304 56.287 0.056 0.000 0.960 70 K CB -0.008 32.522 32.500 0.050 0.000 0.743 70 K HN 0.712 nan 8.250 nan 0.000 0.458 71 E N 0.620 120.857 120.200 0.062 0.000 2.046 71 E HA -0.188 4.162 4.350 -0.000 0.000 0.190 71 E C 1.889 178.444 176.600 -0.076 0.000 0.982 71 E CA 0.732 57.143 56.400 0.019 0.000 0.800 71 E CB -0.092 29.676 29.700 0.113 0.000 0.756 71 E HN 0.266 nan 8.360 nan 0.000 0.449 72 Y N 0.970 121.188 120.300 -0.137 0.000 2.097 72 Y HA -0.263 4.287 4.550 0.000 0.000 0.282 72 Y C 2.120 177.911 175.900 -0.182 0.000 1.152 72 Y CA 2.095 60.072 58.100 -0.204 0.000 1.136 72 Y CB -0.523 37.848 38.460 -0.149 0.000 0.975 72 Y HN 0.127 nan 8.280 nan 0.000 0.498 73 A N -0.664 122.200 122.820 0.074 0.000 1.940 73 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 73 A C 2.214 179.743 177.584 -0.091 0.000 1.176 73 A CA 2.363 54.416 52.037 0.027 0.000 0.631 73 A CB -1.399 17.644 19.000 0.071 0.000 0.814 73 A HN 0.551 nan 8.150 nan 0.000 0.446 74 T N -0.393 114.092 114.554 -0.116 0.000 2.708 74 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 74 T C 2.077 176.662 174.700 -0.191 0.000 1.037 74 T CA 1.654 63.681 62.100 -0.121 0.000 1.146 74 T CB -0.228 68.577 68.868 -0.105 0.000 0.865 74 T HN 0.561 nan 8.240 nan 0.000 0.435 75 R N 0.322 120.592 120.500 -0.383 0.000 2.062 75 R HA 0.021 4.361 4.340 -0.000 0.000 0.231 75 R C 2.405 178.578 176.300 -0.212 0.000 1.136 75 R CA 1.031 56.825 56.100 -0.510 0.000 0.948 75 R CB -0.727 28.736 30.300 -1.396 0.000 0.845 75 R HN 0.209 nan 8.270 nan 0.000 0.430 76 L N 1.293 122.359 121.223 -0.261 0.000 2.187 76 L HA -0.135 4.205 4.340 -0.000 0.000 0.213 76 L C 1.985 178.872 176.870 0.027 0.000 1.100 76 L CA 1.348 56.205 54.840 0.029 0.000 0.765 76 L CB -0.393 41.618 42.059 -0.080 0.000 0.904 76 L HN 0.143 nan 8.230 nan 0.000 0.437 77 L N -0.582 120.628 121.223 -0.021 0.000 2.141 77 L HA 0.010 4.350 4.340 -0.000 0.000 0.209 77 L C 2.436 179.314 176.870 0.014 0.000 1.094 77 L CA 1.843 56.684 54.840 0.001 0.000 0.763 77 L CB -0.998 41.055 42.059 -0.009 0.000 0.908 77 L HN 0.248 nan 8.230 nan 0.000 0.437 78 A N -0.300 122.529 122.820 0.014 0.000 1.858 78 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 78 A C 2.231 179.843 177.584 0.046 0.000 1.190 78 A CA 1.937 53.991 52.037 0.029 0.000 0.617 78 A CB -0.911 18.110 19.000 0.034 0.000 0.827 78 A HN 0.462 nan 8.150 nan 0.000 0.443 79 L N -0.924 120.345 121.223 0.078 0.000 2.083 79 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 79 L C 2.767 179.652 176.870 0.025 0.000 1.083 79 L CA 1.755 56.628 54.840 0.055 0.000 0.752 79 L CB -0.535 41.563 42.059 0.064 0.000 0.899 79 L HN 0.517 nan 8.230 nan 0.000 0.433 80 R N 0.269 120.785 120.500 0.027 0.000 2.127 80 R HA -0.234 4.106 4.340 -0.000 0.000 0.238 80 R C 2.111 178.419 176.300 0.013 0.000 1.134 80 R CA 1.613 57.722 56.100 0.015 0.000 0.975 80 R CB 0.030 30.342 30.300 0.019 0.000 0.865 80 R HN 0.203 nan 8.270 nan 0.000 0.447 81 E N 0.470 120.681 120.200 0.017 0.000 2.033 81 E HA -0.133 4.217 4.350 -0.000 0.000 0.189 81 E C 1.632 178.238 176.600 0.011 0.000 0.979 81 E CA 1.375 57.784 56.400 0.015 0.000 0.802 81 E CB -0.118 29.592 29.700 0.017 0.000 0.763 81 E HN 0.374 nan 8.360 nan 0.000 0.449 82 E N 0.070 120.277 120.200 0.012 0.000 2.021 82 E HA -0.187 4.163 4.350 -0.000 0.000 0.200 82 E C 1.550 178.151 176.600 0.001 0.000 1.015 82 E CA 1.563 57.968 56.400 0.008 0.000 0.824 82 E CB -0.189 29.518 29.700 0.011 0.000 0.762 82 E HN 0.225 nan 8.360 nan 0.000 0.454 83 L N 1.258 122.479 121.223 -0.003 0.000 2.675 83 L HA 0.042 4.382 4.340 -0.000 0.000 0.239 83 L C 2.255 179.119 176.870 -0.010 0.000 1.151 83 L CA 0.179 55.012 54.840 -0.011 0.000 0.905 83 L CB -0.579 41.468 42.059 -0.021 0.000 1.057 83 L HN 0.161 nan 8.230 nan 0.000 0.435 84 K N 1.105 121.503 120.400 -0.003 0.000 2.144 84 K HA -0.267 4.053 4.320 -0.000 0.000 0.209 84 K C 1.176 177.773 176.600 -0.005 0.000 1.047 84 K CA 2.203 58.489 56.287 -0.002 0.000 0.927 84 K CB -0.004 32.499 32.500 0.004 0.000 0.716 84 K HN 0.260 nan 8.250 nan 0.000 0.454 85 D N 0.095 120.492 120.400 -0.005 0.000 2.264 85 D HA -0.085 4.555 4.640 -0.000 0.000 0.208 85 D C 1.316 177.611 176.300 -0.009 0.000 0.966 85 D CA 1.038 55.035 54.000 -0.006 0.000 0.864 85 D CB 0.202 40.999 40.800 -0.005 0.000 0.933 85 D HN 0.399 nan 8.370 nan 0.000 0.499 86 E N -0.820 119.373 120.200 -0.012 0.000 2.256 86 E HA 0.257 4.607 4.350 -0.000 0.000 0.198 86 E C 0.422 177.009 176.600 -0.022 0.000 0.908 86 E CA 0.184 56.575 56.400 -0.016 0.000 0.915 86 E CB 0.583 30.273 29.700 -0.016 0.000 0.890 86 E HN 0.121 nan 8.360 nan 0.000 0.484 87 L N 0.583 121.791 121.223 -0.026 0.000 2.334 87 L HA 0.534 4.874 4.340 -0.000 0.000 0.270 87 L C -0.226 176.625 176.870 -0.032 0.000 1.018 87 L CA -0.929 53.889 54.840 -0.037 0.000 0.811 87 L CB 1.492 43.523 42.059 -0.047 0.000 1.271 87 L HN -0.121 nan 8.230 nan 0.000 0.443 88 E N 2.173 122.347 120.200 -0.044 0.000 2.683 88 E HA 0.362 4.712 4.350 -0.000 0.000 0.224 88 E C -0.874 175.694 176.600 -0.053 0.000 1.046 88 E CA -0.236 56.144 56.400 -0.033 0.000 0.811 88 E CB 0.163 29.846 29.700 -0.029 0.000 1.296 88 E HN 0.380 nan 8.360 nan 0.000 0.421 89 I N 3.449 123.994 120.570 -0.041 0.000 2.618 89 I HA 0.145 4.315 4.170 -0.000 0.000 0.284 89 I C -0.007 176.091 176.117 -0.031 0.000 1.146 89 I CA -0.165 61.107 61.300 -0.046 0.000 1.425 89 I CB 0.561 38.547 38.000 -0.025 0.000 1.383 89 I HN 0.236 nan 8.210 nan 0.000 0.562 93 V N 5.913 125.830 119.914 0.005 0.000 2.217 93 V HA 0.372 4.492 4.120 -0.000 0.000 0.264 93 V C -0.878 175.001 176.094 -0.358 0.000 1.107 93 V CA -0.429 61.742 62.300 -0.216 0.000 0.913 93 V CB 0.164 31.854 31.823 -0.223 0.000 1.153 93 V HN 0.437 nan 8.190 nan 0.000 0.469 94 Y N 2.470 122.432 120.300 -0.564 0.000 2.360 94 Y HA 0.520 5.070 4.550 -0.000 0.000 0.337 94 Y C 0.625 176.189 175.900 -0.560 0.000 1.039 94 Y CA -1.513 56.279 58.100 -0.513 0.000 1.109 94 Y CB 1.443 39.763 38.460 -0.234 0.000 1.201 94 Y HN 0.467 nan 8.280 nan 0.000 0.458 95 F N -0.132 119.840 119.950 0.037 0.000 2.714 95 F HA 0.161 4.688 4.527 -0.000 0.000 0.294 95 F C 0.630 176.346 175.800 -0.140 0.000 1.120 95 F CA 0.058 58.043 58.000 -0.025 0.000 1.398 95 F CB 0.759 39.711 39.000 -0.081 0.000 1.120 95 F HN 0.455 nan 8.300 nan 0.000 0.589 96 E N 0.546 120.762 120.200 0.026 0.000 2.392 96 E HA 0.301 4.651 4.350 -0.000 0.000 0.279 96 E C -1.482 175.121 176.600 0.005 0.000 0.964 96 E CA -1.006 55.337 56.400 -0.095 0.000 0.777 96 E CB 2.059 31.660 29.700 -0.166 0.000 1.249 96 E HN -0.029 nan 8.360 nan 0.000 0.449 97 K N 3.572 123.976 120.400 0.007 0.000 2.358 97 K HA 0.451 4.771 4.320 -0.000 0.000 0.260 97 K C -2.562 174.051 176.600 0.023 0.000 0.956 97 K CA -2.152 54.168 56.287 0.055 0.000 0.834 97 K CB 1.434 33.990 32.500 0.093 0.000 1.102 97 K HN 0.276 nan 8.250 nan 0.000 0.431 98 P HA -0.032 nan 4.420 nan 0.000 0.261 98 P C -1.320 175.989 177.300 0.015 0.000 1.203 98 P CA 0.130 63.231 63.100 0.001 0.000 0.767 98 P CB 0.330 32.026 31.700 -0.007 0.000 0.785 99 R N 1.989 122.496 120.500 0.012 0.000 2.393 99 R HA 0.320 4.660 4.340 -0.000 0.000 0.315 99 R C 0.391 176.700 176.300 0.016 0.000 0.952 99 R CA -0.550 55.565 56.100 0.024 0.000 0.842 99 R CB 0.456 30.779 30.300 0.038 0.000 1.163 99 R HN 0.304 nan 8.270 nan 0.000 0.450 100 T N 0.533 115.097 114.554 0.017 0.000 2.684 100 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 100 T C 1.504 176.214 174.700 0.016 0.000 1.036 100 T CA 1.967 64.074 62.100 0.012 0.000 1.148 100 T CB -0.557 68.319 68.868 0.013 0.000 0.863 100 T HN 0.810 nan 8.240 nan 0.000 0.436 101 T N 0.903 115.471 114.554 0.024 0.000 3.976 101 T HA 0.393 4.743 4.350 -0.000 0.000 0.393 101 T C 1.038 175.759 174.700 0.036 0.000 1.208 101 T CA -0.433 61.684 62.100 0.029 0.000 0.970 101 T CB -0.338 68.551 68.868 0.035 0.000 1.759 101 T HN 0.130 nan 8.240 nan 0.000 0.527 102 V N -0.332 119.610 119.914 0.047 0.000 3.602 102 V HA 0.795 4.915 4.120 -0.000 0.000 0.285 102 V C 1.090 177.233 176.094 0.083 0.000 1.187 102 V CA 0.055 62.393 62.300 0.063 0.000 0.940 102 V CB 0.178 32.041 31.823 0.067 0.000 1.250 102 V HN 1.593 nan 8.190 nan 0.000 0.455 103 G N -1.779 107.089 108.800 0.114 0.000 2.381 103 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.672 103 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.672 103 G C -1.451 173.587 174.900 0.231 0.000 1.324 103 G CA -0.416 44.778 45.100 0.155 0.000 0.975 103 G HN 1.177 nan 8.290 nan 0.000 0.593 104 W N 1.519 122.853 121.300 0.056 0.000 2.295 104 W HA 0.523 5.183 4.660 0.000 0.000 0.335 104 W C 1.179 177.757 176.519 0.099 0.000 1.351 104 W CA 0.019 57.408 57.345 0.074 0.000 1.273 104 W CB 0.535 30.020 29.460 0.042 0.000 1.214 104 W HN 0.515 nan 8.180 nan 0.000 0.563 105 K N 5.329 125.595 120.400 -0.224 0.000 2.476 105 K HA 0.315 4.635 4.320 -0.000 0.000 0.196 105 K C 0.698 176.861 176.600 -0.727 0.000 1.025 105 K CA 0.602 56.694 56.287 -0.325 0.000 1.138 105 K CB -0.431 32.040 32.500 -0.049 0.000 0.860 105 K HN 0.796 nan 8.250 nan 0.000 0.515 106 G N 0.820 108.527 108.800 -1.821 0.000 2.707 106 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.686 106 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.686 106 G C 0.082 174.411 174.900 -0.951 0.000 1.315 106 G CA -0.651 43.367 45.100 -1.803 0.000 0.832 106 G HN 0.086 nan 8.290 nan 0.000 0.573 107 L N 0.626 121.676 121.223 -0.289 0.000 2.043 107 L HA 0.013 4.353 4.340 -0.000 0.000 0.212 107 L C 2.836 179.657 176.870 -0.081 0.000 1.075 107 L CA 2.665 57.603 54.840 0.164 0.000 0.752 107 L CB -0.594 41.647 42.059 0.304 0.000 0.891 107 L HN 0.661 nan 8.230 nan 0.000 0.432 108 I N -0.790 119.654 120.570 -0.210 0.000 2.193 108 I HA -0.251 3.919 4.170 -0.000 0.000 0.240 108 I C 2.004 178.025 176.117 -0.159 0.000 1.084 108 I CA 1.208 62.357 61.300 -0.251 0.000 1.365 108 I CB -0.505 37.320 38.000 -0.291 0.000 1.064 108 I HN 0.345 nan 8.210 nan 0.000 0.410 109 N N 0.233 118.847 118.700 -0.144 0.000 2.331 109 N HA -0.132 4.608 4.740 -0.000 0.000 0.180 109 N C 0.169 175.754 175.510 0.125 0.000 1.019 109 N CA 1.175 54.193 53.050 -0.054 0.000 0.881 109 N CB -0.029 38.398 38.487 -0.100 0.000 0.972 109 N HN 0.317 nan 8.380 nan 0.000 0.435 110 D N -1.151 119.293 120.400 0.074 0.000 2.823 110 D HA 0.219 4.859 4.640 -0.000 0.000 0.255 110 D C -2.167 174.249 176.300 0.193 0.000 1.257 110 D CA -1.513 52.591 54.000 0.173 0.000 0.803 110 D CB 0.900 41.856 40.800 0.260 0.000 1.384 110 D HN -0.172 nan 8.370 nan 0.000 0.541 111 P HA -0.180 nan 4.420 nan 0.000 0.218 111 P C 0.219 177.454 177.300 -0.108 0.000 1.154 111 P CA 1.392 64.404 63.100 -0.147 0.000 0.872 111 P CB 0.050 31.435 31.700 -0.525 0.000 0.790 115 N N 0.661 119.168 118.700 -0.322 0.000 2.753 115 N HA -0.221 4.519 4.740 -0.000 0.000 0.251 115 N C 1.208 176.153 175.510 -0.943 0.000 1.097 115 N CA 1.302 53.834 53.050 -0.863 0.000 0.786 115 N CB -1.523 36.710 38.487 -0.423 0.000 1.137 115 N HN 0.580 nan 8.380 nan 0.000 0.566 116 S N -0.536 114.887 115.700 -0.461 0.000 2.428 116 S HA -0.023 4.447 4.470 -0.000 0.000 0.230 116 S C 0.707 175.269 174.600 -0.063 0.000 1.014 116 S CA 0.453 58.552 58.200 -0.168 0.000 0.957 116 S CB -0.333 62.884 63.200 0.028 0.000 0.784 116 S HN 0.291 nan 8.310 nan 0.000 0.499 117 F N 1.562 121.568 119.950 0.095 0.000 2.969 117 F HA -0.127 4.400 4.527 0.000 0.000 0.273 117 F C 0.122 175.943 175.800 0.036 0.000 0.986 117 F CA 0.009 58.036 58.000 0.045 0.000 0.926 117 F CB -2.577 36.438 39.000 0.026 0.000 0.887 117 F HN 0.303 nan 8.300 nan 0.000 0.816 118 Q N 1.244 121.147 119.800 0.171 0.000 3.026 118 Q HA 0.241 4.581 4.340 -0.000 0.000 0.258 118 Q C 1.921 177.949 176.000 0.046 0.000 1.388 118 Q CA 0.022 55.901 55.803 0.127 0.000 1.000 118 Q CB 0.098 28.952 28.738 0.193 0.000 1.634 118 Q HN 0.794 nan 8.270 nan 0.000 0.571 119 I N 0.943 121.540 120.570 0.044 0.000 2.361 119 I HA -0.291 3.879 4.170 -0.000 0.000 0.251 119 I C 1.155 177.235 176.117 -0.061 0.000 1.133 119 I CA 0.908 62.190 61.300 -0.030 0.000 1.413 119 I CB 0.347 38.316 38.000 -0.052 0.000 1.073 119 I HN 0.352 nan 8.210 nan 0.000 0.424 120 N N 0.964 119.655 118.700 -0.016 0.000 2.381 120 N HA -0.185 4.555 4.740 -0.000 0.000 0.182 120 N C 1.346 176.861 175.510 0.009 0.000 1.025 120 N CA 1.147 54.195 53.050 -0.002 0.000 0.888 120 N CB -0.313 38.197 38.487 0.039 0.000 0.965 120 N HN 0.472 nan 8.380 nan 0.000 0.438 121 D N 0.100 120.506 120.400 0.010 0.000 2.194 121 D HA 0.002 4.642 4.640 -0.000 0.000 0.204 121 D C 1.840 178.096 176.300 -0.072 0.000 0.964 121 D CA 0.529 54.536 54.000 0.011 0.000 0.846 121 D CB 0.003 40.832 40.800 0.047 0.000 0.962 121 D HN 0.243 nan 8.370 nan 0.000 0.490 122 G N 1.370 110.098 108.800 -0.119 0.000 2.480 122 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 122 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 122 G C 1.857 176.615 174.900 -0.238 0.000 1.200 122 G CA 0.406 45.394 45.100 -0.186 0.000 0.782 122 G HN 0.240 nan 8.290 nan 0.000 0.554 123 L N -0.043 121.055 121.223 -0.209 0.000 2.013 123 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 123 L C 3.240 180.014 176.870 -0.160 0.000 1.073 123 L CA 1.518 56.233 54.840 -0.207 0.000 0.753 123 L CB -0.443 41.517 42.059 -0.166 0.000 0.890 123 L HN 0.191 nan 8.230 nan 0.000 0.432 124 R N 0.140 120.598 120.500 -0.069 0.000 2.082 124 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 124 R C 2.295 178.429 176.300 -0.277 0.000 1.136 124 R CA 1.656 57.730 56.100 -0.043 0.000 0.935 124 R CB -0.592 29.803 30.300 0.159 0.000 0.842 124 R HN 0.313 nan 8.270 nan 0.000 0.430 125 I N 0.917 121.383 120.570 -0.173 0.000 2.151 125 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 125 I C 2.746 178.714 176.117 -0.248 0.000 1.080 125 I CA 1.469 62.664 61.300 -0.174 0.000 1.339 125 I CB -0.583 37.355 38.000 -0.104 0.000 1.039 125 I HN 0.237 nan 8.210 nan 0.000 0.409 126 A N 0.823 123.426 122.820 -0.362 0.000 1.851 126 A HA -0.270 4.050 4.320 -0.000 0.000 0.216 126 A C 2.467 179.870 177.584 -0.302 0.000 1.195 126 A CA 2.056 53.765 52.037 -0.546 0.000 0.622 126 A CB -0.781 17.566 19.000 -1.089 0.000 0.831 126 A HN 0.353 nan 8.150 nan 0.000 0.444 127 R N -0.251 120.053 120.500 -0.327 0.000 2.105 127 R HA -0.176 4.164 4.340 -0.000 0.000 0.239 127 R C 2.315 178.372 176.300 -0.406 0.000 1.135 127 R CA 1.969 57.905 56.100 -0.273 0.000 0.967 127 R CB -0.251 29.911 30.300 -0.231 0.000 0.861 127 R HN 0.579 nan 8.270 nan 0.000 0.442 128 K N 0.276 120.233 120.400 -0.740 0.000 2.057 128 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 128 K C 2.102 178.579 176.600 -0.205 0.000 1.049 128 K CA 1.296 57.189 56.287 -0.657 0.000 0.931 128 K CB -0.176 31.914 32.500 -0.684 0.000 0.714 128 K HN 0.136 nan 8.250 nan 0.000 0.440 129 L N 1.770 122.916 121.223 -0.129 0.000 2.012 129 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 129 L C 2.006 178.901 176.870 0.043 0.000 1.073 129 L CA 1.611 56.454 54.840 0.005 0.000 0.748 129 L CB -0.508 41.603 42.059 0.087 0.000 0.891 129 L HN 0.232 nan 8.230 nan 0.000 0.431 130 L N -1.379 119.883 121.223 0.065 0.000 2.017 130 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 130 L C 2.521 179.420 176.870 0.049 0.000 1.073 130 L CA 1.259 56.150 54.840 0.084 0.000 0.745 130 L CB -0.725 41.404 42.059 0.117 0.000 0.894 130 L HN 0.393 nan 8.230 nan 0.000 0.432 131 L N 0.024 121.258 121.223 0.019 0.000 1.990 131 L HA -0.274 4.066 4.340 -0.000 0.000 0.213 131 L C 2.121 179.019 176.870 0.047 0.000 1.072 131 L CA 2.010 56.874 54.840 0.040 0.000 0.755 131 L CB -0.803 41.289 42.059 0.055 0.000 0.889 131 L HN 0.238 nan 8.230 nan 0.000 0.432 132 D N -0.222 120.202 120.400 0.039 0.000 2.104 132 D HA -0.213 4.427 4.640 -0.000 0.000 0.194 132 D C 2.363 178.688 176.300 0.042 0.000 0.994 132 D CA 2.057 56.084 54.000 0.045 0.000 0.830 132 D CB -0.224 40.601 40.800 0.042 0.000 0.959 132 D HN 0.467 nan 8.370 nan 0.000 0.452 133 I N 1.301 121.898 120.570 0.044 0.000 2.127 133 I HA -0.279 3.891 4.170 -0.000 0.000 0.241 133 I C 2.215 178.358 176.117 0.043 0.000 1.075 133 I CA 0.949 62.276 61.300 0.045 0.000 1.334 133 I CB -0.313 37.719 38.000 0.053 0.000 1.040 133 I HN 0.003 nan 8.210 nan 0.000 0.405 134 N N 0.610 119.337 118.700 0.045 0.000 2.149 134 N HA -0.244 4.496 4.740 -0.000 0.000 0.188 134 N C 1.516 177.045 175.510 0.032 0.000 1.019 134 N CA 1.903 54.976 53.050 0.039 0.000 0.857 134 N CB -0.412 38.100 38.487 0.040 0.000 0.997 134 N HN 0.406 nan 8.380 nan 0.000 0.426 135 D N 0.616 121.037 120.400 0.035 0.000 2.123 135 D HA -0.114 4.526 4.640 -0.000 0.000 0.196 135 D C 1.895 178.212 176.300 0.029 0.000 0.992 135 D CA 1.477 55.496 54.000 0.032 0.000 0.833 135 D CB -0.109 40.714 40.800 0.039 0.000 0.954 135 D HN 0.214 nan 8.370 nan 0.000 0.455 136 S N -1.574 114.144 115.700 0.030 0.000 2.547 136 S HA 0.134 4.604 4.470 -0.000 0.000 0.235 136 S C 1.777 176.393 174.600 0.027 0.000 0.980 136 S CA 0.959 59.175 58.200 0.026 0.000 0.941 136 S CB -0.041 63.173 63.200 0.022 0.000 0.763 136 S HN 0.546 nan 8.310 nan 0.000 0.532 137 G N -0.089 108.729 108.800 0.030 0.000 2.179 137 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 137 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 137 G C -0.268 174.655 174.900 0.039 0.000 0.990 137 G CA 0.009 45.131 45.100 0.035 0.000 0.646 137 G HN 0.721 nan 8.290 nan 0.000 0.517 138 L N 2.587 123.832 121.223 0.037 0.000 2.255 138 L HA 0.691 5.031 4.340 -0.000 0.000 0.289 138 L C -1.980 174.919 176.870 0.047 0.000 1.046 138 L CA -2.541 52.323 54.840 0.041 0.000 0.816 138 L CB 0.738 42.821 42.059 0.039 0.000 1.197 138 L HN -0.108 nan 8.230 nan 0.000 0.427 139 P HA 0.304 nan 4.420 nan 0.000 0.270 139 P C -1.355 175.983 177.300 0.064 0.000 1.223 139 P CA -0.205 62.932 63.100 0.061 0.000 0.785 139 P CB 0.743 32.483 31.700 0.068 0.000 0.923 140 A N 1.076 123.942 122.820 0.077 0.000 2.401 140 A HA 0.775 5.095 4.320 -0.000 0.000 0.310 140 A C -1.070 176.581 177.584 0.112 0.000 1.075 140 A CA -0.639 51.442 52.037 0.074 0.000 0.746 140 A CB 1.445 20.480 19.000 0.058 0.000 1.277 140 A HN 0.485 nan 8.150 nan 0.000 0.425 141 A N 0.850 123.749 122.820 0.132 0.000 2.342 141 A HA 0.888 5.208 4.320 -0.000 0.000 0.323 141 A C 0.180 177.849 177.584 0.141 0.000 1.125 141 A CA 0.054 52.249 52.037 0.264 0.000 0.785 141 A CB 1.253 20.481 19.000 0.380 0.000 1.221 141 A HN 2.008 nan 8.150 nan 0.000 0.463 142 G N 0.163 108.891 108.800 -0.121 0.000 2.733 142 G HA2 0.591 4.551 3.960 -0.000 0.000 0.288 142 G HA3 0.591 4.551 3.960 -0.000 0.000 0.288 142 G C -1.147 173.128 174.900 -1.040 0.000 1.373 142 G CA -0.442 44.297 45.100 -0.602 0.000 0.895 142 G HN 0.834 nan 8.290 nan 0.000 0.479 143 E N -0.857 118.506 120.200 -1.397 0.000 2.222 143 E HA 0.637 4.987 4.350 -0.000 0.000 0.267 143 E C -1.468 174.611 176.600 -0.869 0.000 0.963 143 E CA -0.827 54.928 56.400 -1.076 0.000 0.837 143 E CB 1.589 30.678 29.700 -1.018 0.000 1.183 143 E HN 0.242 nan 8.360 nan 0.000 0.403 144 F N 4.087 123.868 119.950 -0.282 0.000 2.430 144 F HA 0.268 4.795 4.527 -0.000 0.000 0.362 144 F C 0.658 176.400 175.800 -0.096 0.000 1.103 144 F CA -0.644 57.246 58.000 -0.183 0.000 1.045 144 F CB 0.990 39.869 39.000 -0.201 0.000 1.276 144 F HN 0.420 nan 8.300 nan 0.000 0.444 145 L N 1.090 122.381 121.223 0.113 0.000 2.270 145 L HA 0.053 4.393 4.340 -0.000 0.000 0.210 145 L C 0.103 177.085 176.870 0.186 0.000 1.104 145 L CA 0.513 55.428 54.840 0.124 0.000 0.804 145 L CB -0.369 41.715 42.059 0.042 0.000 0.937 145 L HN 0.558 nan 8.230 nan 0.000 0.450 149 T N 2.660 117.263 114.554 0.082 0.000 2.737 149 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 149 T C -0.988 173.817 174.700 0.175 0.000 1.040 149 T CA 1.938 64.116 62.100 0.131 0.000 1.142 149 T CB -1.151 67.781 68.868 0.107 0.000 0.861 149 T HN 0.211 nan 8.240 nan 0.000 0.456 150 P HA -0.137 nan 4.420 nan 0.000 0.216 150 P C 1.772 179.027 177.300 -0.076 0.000 1.154 150 P CA 1.070 63.986 63.100 -0.307 0.000 0.865 150 P CB -0.120 31.203 31.700 -0.629 0.000 0.789 151 Q N -1.785 117.995 119.800 -0.032 0.000 2.197 151 Q HA -0.200 4.140 4.340 -0.000 0.000 0.207 151 Q C 1.858 177.762 176.000 -0.160 0.000 0.984 151 Q CA 1.689 57.420 55.803 -0.119 0.000 0.869 151 Q CB -0.799 27.823 28.738 -0.193 0.000 0.906 151 Q HN 0.496 nan 8.270 nan 0.000 0.426 152 Y N -1.185 119.097 120.300 -0.029 0.000 2.510 152 Y HA 0.088 4.638 4.550 -0.000 0.000 0.273 152 Y C 1.845 177.756 175.900 0.018 0.000 1.119 152 Y CA 0.472 58.566 58.100 -0.010 0.000 1.286 152 Y CB 0.436 38.888 38.460 -0.014 0.000 1.061 152 Y HN -0.024 nan 8.280 nan 0.000 0.542 153 L N -2.612 118.736 121.223 0.208 0.000 3.227 153 L HA 0.361 4.701 4.340 -0.000 0.000 0.287 153 L C 2.167 179.168 176.870 0.218 0.000 1.161 153 L CA 0.492 55.454 54.840 0.203 0.000 1.048 153 L CB -0.297 41.912 42.059 0.249 0.000 1.541 153 L HN -0.049 nan 8.230 nan 0.000 0.590 154 A N 1.591 124.527 122.820 0.193 0.000 1.958 154 A HA -0.281 4.039 4.320 -0.000 0.000 0.221 154 A C 1.910 179.569 177.584 0.126 0.000 1.178 154 A CA 2.282 54.434 52.037 0.191 0.000 0.642 154 A CB -0.667 18.298 19.000 -0.057 0.000 0.816 154 A HN 0.649 nan 8.150 nan 0.000 0.453 155 D N -0.696 119.743 120.400 0.066 0.000 2.384 155 D HA -0.044 4.596 4.640 -0.000 0.000 0.222 155 D C 0.782 177.119 176.300 0.063 0.000 0.976 155 D CA 0.536 54.563 54.000 0.045 0.000 0.915 155 D CB -0.215 40.594 40.800 0.014 0.000 0.896 155 D HN 0.485 nan 8.370 nan 0.000 0.523 159 W N 0.891 122.215 121.300 0.040 0.000 3.573 159 W HA 0.601 5.261 4.660 0.000 0.000 0.306 159 W C -1.031 175.472 176.519 -0.026 0.000 1.227 159 W CA -0.104 57.261 57.345 0.034 0.000 1.212 159 W CB 0.943 30.433 29.460 0.050 0.000 1.331 159 W HN 0.212 nan 8.180 nan 0.000 0.524 160 G N 1.862 110.207 108.800 -0.758 0.000 2.619 160 G HA2 0.820 4.780 3.960 -0.000 0.000 0.296 160 G HA3 0.820 4.780 3.960 -0.000 0.000 0.296 160 G C -1.911 172.182 174.900 -1.346 0.000 1.334 160 G CA -0.505 44.106 45.100 -0.814 0.000 0.934 160 G HN 0.994 nan 8.290 nan 0.000 0.476 161 A N 1.116 123.394 122.820 -0.903 0.000 2.343 161 A HA 0.705 5.025 4.320 -0.000 0.000 0.316 161 A C -0.618 176.702 177.584 -0.441 0.000 1.104 161 A CA -0.595 51.034 52.037 -0.680 0.000 0.768 161 A CB 1.095 19.968 19.000 -0.211 0.000 1.213 161 A HN 0.541 nan 8.150 nan 0.000 0.456 162 I N 3.306 123.591 120.570 -0.476 0.000 2.291 162 I HA 0.236 4.406 4.170 -0.000 0.000 0.290 162 I C 1.274 177.300 176.117 -0.152 0.000 1.050 162 I CA 0.141 61.251 61.300 -0.316 0.000 1.245 162 I CB 0.307 38.026 38.000 -0.468 0.000 1.405 162 I HN 0.818 nan 8.210 nan 0.000 0.478 163 G N 4.317 113.057 108.800 -0.100 0.000 2.732 163 G HA2 0.198 4.158 3.960 -0.000 0.000 0.244 163 G HA3 0.198 4.158 3.960 -0.000 0.000 0.244 163 G C 1.094 175.974 174.900 -0.035 0.000 1.226 163 G CA 0.285 45.352 45.100 -0.055 0.000 0.860 163 G HN 0.766 nan 8.290 nan 0.000 0.583 164 A N 0.823 123.628 122.820 -0.026 0.000 1.873 164 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 164 A C 2.419 179.987 177.584 -0.027 0.000 1.193 164 A CA 1.873 53.904 52.037 -0.010 0.000 0.629 164 A CB -0.404 18.588 19.000 -0.014 0.000 0.826 164 A HN 0.711 nan 8.150 nan 0.000 0.447 165 R N -0.647 119.824 120.500 -0.049 0.000 2.293 165 R HA -0.066 4.274 4.340 -0.000 0.000 0.219 165 R C 1.462 177.693 176.300 -0.116 0.000 1.091 165 R CA 1.537 57.597 56.100 -0.066 0.000 1.004 165 R CB -0.418 29.845 30.300 -0.063 0.000 0.865 165 R HN 0.760 nan 8.270 nan 0.000 0.469 166 T N -5.073 109.387 114.554 -0.155 0.000 3.003 166 T HA 0.105 4.455 4.350 -0.000 0.000 0.261 166 T C 1.569 176.195 174.700 -0.123 0.000 1.003 166 T CA -0.119 61.808 62.100 -0.287 0.000 0.917 166 T CB 0.466 68.927 68.868 -0.678 0.000 1.084 166 T HN -0.115 nan 8.240 nan 0.000 0.522 167 T N 2.515 117.072 114.554 0.005 0.000 2.778 167 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 167 T C 1.558 176.285 174.700 0.046 0.000 1.050 167 T CA 1.868 64.058 62.100 0.150 0.000 1.137 167 T CB -0.237 68.717 68.868 0.143 0.000 0.860 167 T HN 0.645 nan 8.240 nan 0.000 0.468 168 E N 0.661 120.853 120.200 -0.013 0.000 2.474 168 E HA 0.094 4.444 4.350 -0.000 0.000 0.194 168 E C 0.631 177.214 176.600 -0.029 0.000 1.041 168 E CA -0.205 56.173 56.400 -0.036 0.000 0.874 168 E CB 0.190 29.869 29.700 -0.035 0.000 0.914 168 E HN 0.229 nan 8.360 nan 0.000 0.498 169 S N 0.832 116.519 115.700 -0.020 0.000 2.498 169 S HA -0.046 4.424 4.470 -0.000 0.000 0.281 169 S C 0.900 175.526 174.600 0.043 0.000 1.265 169 S CA -0.193 58.017 58.200 0.016 0.000 1.071 169 S CB 1.169 64.381 63.200 0.020 0.000 0.894 169 S HN 0.391 nan 8.310 nan 0.000 0.491 170 Q N 3.878 123.680 119.800 0.004 0.000 2.061 170 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 170 Q C 1.800 177.756 176.000 -0.072 0.000 0.984 170 Q CA 2.188 57.962 55.803 -0.048 0.000 0.846 170 Q CB -0.209 28.499 28.738 -0.050 0.000 0.902 170 Q HN 0.831 nan 8.270 nan 0.000 0.421 171 V N 0.393 120.287 119.914 -0.034 0.000 2.282 171 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 171 V C 1.916 177.856 176.094 -0.256 0.000 1.057 171 V CA 2.418 64.641 62.300 -0.129 0.000 1.032 171 V CB -0.982 30.776 31.823 -0.108 0.000 0.645 171 V HN 0.464 nan 8.190 nan 0.000 0.447 172 H N -0.156 118.823 119.070 -0.151 0.000 2.456 172 H HA -0.051 4.505 4.556 -0.000 0.000 0.296 172 H C 2.474 177.744 175.328 -0.098 0.000 1.079 172 H CA 1.471 57.432 56.048 -0.144 0.000 1.322 172 H CB -0.204 29.520 29.762 -0.064 0.000 1.388 172 H HN 0.353 nan 8.280 nan 0.000 0.538 173 R N 0.495 121.022 120.500 0.045 0.000 2.057 173 R HA -0.086 4.254 4.340 -0.000 0.000 0.229 173 R C 2.104 178.339 176.300 -0.109 0.000 1.136 173 R CA 1.416 57.549 56.100 0.055 0.000 0.952 173 R CB -0.051 30.204 30.300 -0.074 0.000 0.848 173 R HN 0.494 nan 8.270 nan 0.000 0.430 174 E N 0.831 120.862 120.200 -0.282 0.000 2.097 174 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 174 E C 1.983 178.376 176.600 -0.345 0.000 1.000 174 E CA 1.258 57.481 56.400 -0.294 0.000 0.804 174 E CB -0.247 29.320 29.700 -0.222 0.000 0.740 174 E HN 0.127 nan 8.360 nan 0.000 0.454 175 L N 1.279 122.097 121.223 -0.675 0.000 2.012 175 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 175 L C 2.275 178.913 176.870 -0.388 0.000 1.073 175 L CA 2.256 56.542 54.840 -0.924 0.000 0.748 175 L CB -0.837 40.717 42.059 -0.841 0.000 0.891 175 L HN 0.043 nan 8.230 nan 0.000 0.431 176 A N -0.688 122.000 122.820 -0.221 0.000 2.024 176 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 176 A C 2.383 179.959 177.584 -0.013 0.000 1.164 176 A CA 1.829 53.798 52.037 -0.114 0.000 0.643 176 A CB -1.151 17.834 19.000 -0.025 0.000 0.806 176 A HN 0.725 nan 8.150 nan 0.000 0.451 177 S N -1.423 114.304 115.700 0.045 0.000 2.607 177 S HA 0.243 4.713 4.470 -0.000 0.000 0.224 177 S C 1.345 176.009 174.600 0.107 0.000 0.969 177 S CA 0.939 59.212 58.200 0.122 0.000 0.927 177 S CB -0.150 63.206 63.200 0.260 0.000 0.772 177 S HN 0.669 nan 8.310 nan 0.000 0.533 178 G N 0.348 109.195 108.800 0.078 0.000 3.104 178 G HA2 0.375 4.335 3.960 -0.000 0.000 0.237 178 G HA3 0.375 4.335 3.960 -0.000 0.000 0.237 178 G C 0.185 175.099 174.900 0.022 0.000 1.035 178 G CA -0.476 44.688 45.100 0.106 0.000 0.844 178 G HN 0.425 nan 8.290 nan 0.000 0.531 179 L N 1.541 122.736 121.223 -0.046 0.000 2.456 179 L HA 0.132 4.472 4.340 -0.000 0.000 0.272 179 L C 1.277 178.123 176.870 -0.039 0.000 1.189 179 L CA -0.246 54.539 54.840 -0.092 0.000 0.846 179 L CB 1.341 43.317 42.059 -0.138 0.000 1.111 179 L HN -0.002 nan 8.230 nan 0.000 0.475 180 S N 0.537 116.218 115.700 -0.031 0.000 2.650 180 S HA 0.042 4.512 4.470 -0.000 0.000 0.219 180 S C 0.165 174.773 174.600 0.013 0.000 0.960 180 S CA -0.336 57.860 58.200 -0.007 0.000 0.925 180 S CB -0.424 62.772 63.200 -0.007 0.000 0.775 180 S HN 0.776 nan 8.310 nan 0.000 0.525 181 C N -0.693 118.615 119.300 0.014 0.000 3.108 181 C HA 0.770 5.230 4.460 -0.000 0.000 0.321 181 C C -3.235 171.755 174.990 -0.000 0.000 1.357 181 C CA -2.993 56.047 59.018 0.037 0.000 1.562 181 C CB 0.634 28.416 27.740 0.071 0.000 2.003 181 C HN 0.004 nan 8.230 nan 0.000 0.460 182 P HA 0.348 nan 4.420 nan 0.000 0.271 182 P C -0.794 176.313 177.300 -0.322 0.000 1.216 182 P CA 0.139 63.252 63.100 0.021 0.000 0.771 182 P CB 0.583 32.448 31.700 0.275 0.000 0.864 183 V N 3.213 122.918 119.914 -0.348 0.000 2.555 183 V HA 0.712 4.832 4.120 -0.000 0.000 0.302 183 V C 0.652 176.308 176.094 -0.730 0.000 1.038 183 V CA -0.462 61.447 62.300 -0.652 0.000 0.887 183 V CB 1.960 33.468 31.823 -0.525 0.000 0.991 183 V HN 0.688 nan 8.190 nan 0.000 0.434 184 G N 2.863 111.080 108.800 -0.972 0.000 2.487 184 G HA2 0.662 4.622 3.960 -0.000 0.000 0.314 184 G HA3 0.662 4.622 3.960 -0.000 0.000 0.314 184 G C -1.209 173.419 174.900 -0.454 0.000 1.267 184 G CA -0.318 44.356 45.100 -0.710 0.000 0.937 184 G HN 0.388 nan 8.290 nan 0.000 0.481 185 F N 1.673 121.512 119.950 -0.185 0.000 2.408 185 F HA 0.405 4.933 4.527 0.001 0.000 0.344 185 F C 1.055 176.847 175.800 -0.013 0.000 1.112 185 F CA -0.486 57.462 58.000 -0.086 0.000 1.096 185 F CB 1.855 40.816 39.000 -0.066 0.000 1.129 185 F HN 0.113 nan 8.300 nan 0.000 0.486 186 K N 3.088 123.585 120.400 0.161 0.000 2.098 186 K HA 0.196 4.516 4.320 -0.000 0.000 0.257 186 K C 0.031 176.696 176.600 0.107 0.000 0.999 186 K CA -0.792 55.566 56.287 0.117 0.000 0.924 186 K CB 0.718 33.251 32.500 0.055 0.000 1.028 186 K HN 0.705 nan 8.250 nan 0.000 0.466 187 N N -0.039 118.712 118.700 0.085 0.000 2.503 187 N HA 0.046 4.786 4.740 -0.000 0.000 0.267 187 N C 0.311 175.845 175.510 0.039 0.000 1.214 187 N CA -0.531 52.556 53.050 0.061 0.000 0.959 187 N CB 0.504 39.026 38.487 0.059 0.000 1.142 187 N HN 0.547 nan 8.380 nan 0.000 0.455 188 G N 0.240 109.056 108.800 0.026 0.000 2.818 188 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.235 188 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.235 188 G C 0.886 175.794 174.900 0.014 0.000 1.244 188 G CA -0.036 45.072 45.100 0.014 0.000 0.853 188 G HN 0.671 nan 8.290 nan 0.000 0.596 189 T N 0.884 115.443 114.554 0.008 0.000 2.684 189 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 189 T C 2.058 176.767 174.700 0.016 0.000 1.036 189 T CA 2.114 64.221 62.100 0.011 0.000 1.148 189 T CB -0.357 68.516 68.868 0.007 0.000 0.863 189 T HN 0.796 nan 8.240 nan 0.000 0.436 190 D N 0.315 120.723 120.400 0.013 0.000 2.348 190 D HA 0.192 4.832 4.640 -0.000 0.000 0.216 190 D C 1.461 177.771 176.300 0.017 0.000 0.970 190 D CA 0.950 54.959 54.000 0.015 0.000 0.889 190 D CB -0.516 40.291 40.800 0.012 0.000 0.912 190 D HN 0.553 nan 8.370 nan 0.000 0.524 191 G N -1.182 107.629 108.800 0.018 0.000 2.229 191 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.189 191 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.189 191 G C 0.383 175.300 174.900 0.028 0.000 1.000 191 G CA -0.069 45.043 45.100 0.021 0.000 0.663 191 G HN 0.368 nan 8.290 nan 0.000 0.493 192 T N 2.185 116.753 114.554 0.023 0.000 2.849 192 T HA 0.221 4.571 4.350 -0.000 0.000 0.289 192 T C 1.706 176.421 174.700 0.025 0.000 1.010 192 T CA 0.564 62.677 62.100 0.021 0.000 1.161 192 T CB 0.766 69.640 68.868 0.010 0.000 0.989 192 T HN 0.172 nan 8.240 nan 0.000 0.523 193 I N 2.654 123.241 120.570 0.028 0.000 3.081 193 I HA 0.062 4.232 4.170 -0.000 0.000 0.274 193 I C 2.269 178.394 176.117 0.013 0.000 1.178 193 I CA 0.698 62.017 61.300 0.032 0.000 1.460 193 I CB -0.716 37.310 38.000 0.044 0.000 1.137 193 I HN 0.668 nan 8.210 nan 0.000 0.443 194 K N 1.789 122.191 120.400 0.004 0.000 2.044 194 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 194 K C 2.154 178.734 176.600 -0.032 0.000 1.049 194 K CA 2.475 58.755 56.287 -0.011 0.000 0.927 194 K CB -0.057 32.437 32.500 -0.010 0.000 0.713 194 K HN 0.238 nan 8.250 nan 0.000 0.443 195 V N -1.009 118.887 119.914 -0.031 0.000 2.282 195 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 195 V C 2.321 178.357 176.094 -0.098 0.000 1.057 195 V CA 2.078 64.345 62.300 -0.054 0.000 1.032 195 V CB -1.543 30.261 31.823 -0.032 0.000 0.645 195 V HN 0.383 nan 8.190 nan 0.000 0.447 196 A N 0.552 123.336 122.820 -0.061 0.000 1.933 196 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 196 A C 2.237 179.731 177.584 -0.151 0.000 1.175 196 A CA 2.128 54.115 52.037 -0.082 0.000 0.628 196 A CB -0.675 18.349 19.000 0.040 0.000 0.814 196 A HN 0.611 nan 8.150 nan 0.000 0.444 197 I N -0.167 120.354 120.570 -0.082 0.000 2.202 197 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 197 I C 1.840 177.885 176.117 -0.120 0.000 1.091 197 I CA 1.426 62.684 61.300 -0.070 0.000 1.368 197 I CB -0.473 37.513 38.000 -0.025 0.000 1.058 197 I HN 0.285 nan 8.210 nan 0.000 0.410 198 D N 1.267 121.591 120.400 -0.126 0.000 2.117 198 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 198 D C 2.252 178.417 176.300 -0.226 0.000 0.987 198 D CA 1.569 55.491 54.000 -0.130 0.000 0.829 198 D CB -0.150 40.590 40.800 -0.101 0.000 0.961 198 D HN 0.353 nan 8.370 nan 0.000 0.460 199 A N 1.597 124.185 122.820 -0.386 0.000 1.859 199 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 199 A C 2.410 179.546 177.584 -0.747 0.000 1.198 199 A CA 1.216 52.801 52.037 -0.753 0.000 0.629 199 A CB -0.929 17.252 19.000 -1.364 0.000 0.830 199 A HN 0.197 nan 8.150 nan 0.000 0.446 200 I N 0.049 120.261 120.570 -0.597 0.000 2.194 200 I HA -0.323 3.847 4.170 -0.000 0.000 0.246 200 I C 2.146 178.207 176.117 -0.093 0.000 1.093 200 I CA 1.525 62.686 61.300 -0.231 0.000 1.355 200 I CB -0.643 37.319 38.000 -0.064 0.000 1.046 200 I HN 0.386 nan 8.210 nan 0.000 0.413 201 N N 1.002 119.643 118.700 -0.098 0.000 2.171 201 N HA -0.081 4.659 4.740 -0.000 0.000 0.184 201 N C 1.948 177.457 175.510 -0.001 0.000 1.021 201 N CA 1.539 54.571 53.050 -0.031 0.000 0.854 201 N CB -0.233 38.237 38.487 -0.029 0.000 0.994 201 N HN 0.350 nan 8.380 nan 0.000 0.426 202 A N 1.239 124.039 122.820 -0.033 0.000 1.873 202 A HA 0.035 4.355 4.320 -0.000 0.000 0.215 202 A C 2.360 180.039 177.584 0.159 0.000 1.186 202 A CA 1.842 53.919 52.037 0.066 0.000 0.616 202 A CB -0.857 18.117 19.000 -0.044 0.000 0.823 202 A HN 0.294 nan 8.150 nan 0.000 0.442 203 A N -0.486 122.375 122.820 0.068 0.000 2.024 203 A HA 0.057 4.377 4.320 -0.000 0.000 0.220 203 A C 2.281 179.959 177.584 0.157 0.000 1.164 203 A CA 1.892 54.028 52.037 0.166 0.000 0.643 203 A CB -1.259 17.904 19.000 0.272 0.000 0.806 203 A HN 0.797 nan 8.150 nan 0.000 0.451 204 G N -1.037 107.829 108.800 0.111 0.000 2.534 204 G HA2 0.309 4.269 3.960 -0.000 0.000 0.217 204 G HA3 0.309 4.269 3.960 -0.000 0.000 0.217 204 G C 0.700 175.635 174.900 0.059 0.000 1.128 204 G CA 0.906 46.056 45.100 0.083 0.000 0.784 204 G HN 0.854 nan 8.290 nan 0.000 0.542 205 A N -0.101 122.755 122.820 0.060 0.000 2.248 205 A HA 0.777 5.097 4.320 -0.000 0.000 0.316 205 A C -2.716 174.763 177.584 -0.176 0.000 1.101 205 A CA -1.490 50.501 52.037 -0.076 0.000 0.875 205 A CB 1.033 19.942 19.000 -0.152 0.000 1.207 205 A HN 0.071 nan 8.150 nan 0.000 0.504 206 P HA 0.451 nan 4.420 nan 0.000 0.285 206 P C -0.824 176.212 177.300 -0.440 0.000 1.259 206 P CA 0.284 63.259 63.100 -0.208 0.000 0.794 206 P CB 0.772 32.396 31.700 -0.127 0.000 0.940 207 H N 0.245 119.353 119.070 0.064 0.000 2.960 207 H HA 0.444 5.000 4.556 -0.000 0.000 0.338 207 H C -0.954 174.434 175.328 0.100 0.000 1.261 207 H CA -0.399 55.699 56.048 0.084 0.000 1.136 207 H CB 1.476 31.301 29.762 0.106 0.000 1.875 207 H HN 0.319 nan 8.280 nan 0.000 0.550 208 C N 2.449 121.906 119.300 0.261 0.000 2.408 208 C HA 0.620 5.080 4.460 -0.000 0.000 0.321 208 C C -0.677 174.447 174.990 0.222 0.000 1.245 208 C CA -0.744 58.357 59.018 0.138 0.000 1.523 208 C CB -0.955 26.827 27.740 0.069 0.000 2.178 208 C HN 0.609 nan 8.230 nan 0.000 0.488 209 F N 1.270 121.219 119.950 -0.003 0.000 2.631 209 F HA 0.804 5.331 4.527 -0.000 0.000 0.308 209 F C -1.487 174.290 175.800 -0.039 0.000 1.097 209 F CA -1.389 56.592 58.000 -0.031 0.000 0.952 209 F CB 0.631 39.596 39.000 -0.058 0.000 1.307 209 F HN 0.289 nan 8.300 nan 0.000 0.450 210 L N 2.549 123.840 121.223 0.113 0.000 2.350 210 L HA 0.703 5.043 4.340 -0.000 0.000 0.275 210 L C 0.285 177.198 176.870 0.071 0.000 1.099 210 L CA -0.342 54.497 54.840 -0.001 0.000 0.808 210 L CB 1.298 43.363 42.059 0.011 0.000 1.149 210 L HN 0.998 nan 8.230 nan 0.000 0.442 211 S N 1.336 117.017 115.700 -0.032 0.000 3.407 211 S HA 0.646 5.116 4.470 -0.000 0.000 0.315 211 S C -1.514 173.071 174.600 -0.025 0.000 1.211 211 S CA -0.087 58.124 58.200 0.018 0.000 1.148 211 S CB 1.266 64.502 63.200 0.060 0.000 1.511 211 S HN 0.467 nan 8.310 nan 0.000 0.604 212 V N 1.335 121.238 119.914 -0.018 0.000 2.876 212 V HA 0.857 4.977 4.120 -0.000 0.000 0.312 212 V C 0.249 176.320 176.094 -0.038 0.000 1.085 212 V CA -0.074 62.219 62.300 -0.011 0.000 0.945 212 V CB 0.720 32.556 31.823 0.021 0.000 1.017 212 V HN 1.143 nan 8.190 nan 0.000 0.428 213 T N 0.322 114.878 114.554 0.004 0.000 2.748 213 T HA 0.241 4.591 4.350 -0.000 0.000 0.304 213 T C 0.814 175.435 174.700 -0.131 0.000 1.041 213 T CA 0.312 62.395 62.100 -0.028 0.000 1.033 213 T CB 0.452 69.383 68.868 0.106 0.000 0.995 213 T HN 0.785 nan 8.240 nan 0.000 0.536 214 K N 0.126 120.349 120.400 -0.296 0.000 2.360 214 K HA 0.086 4.406 4.320 -0.000 0.000 0.201 214 K C 1.238 177.551 176.600 -0.477 0.000 1.046 214 K CA 1.066 57.076 56.287 -0.461 0.000 0.945 214 K CB -0.263 31.873 32.500 -0.607 0.000 0.750 214 K HN 0.785 nan 8.250 nan 0.000 0.464 215 W N -0.582 120.683 121.300 -0.058 0.000 3.256 215 W HA 0.222 4.882 4.660 -0.000 0.000 0.269 215 W C 1.124 177.642 176.519 -0.002 0.000 1.310 215 W CA 0.238 57.564 57.345 -0.032 0.000 1.673 215 W CB 0.254 29.699 29.460 -0.025 0.000 1.115 215 W HN 0.186 nan 8.180 nan 0.000 0.686 216 G N -0.219 108.654 108.800 0.122 0.000 2.179 216 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.260 216 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.260 216 G C 0.012 175.014 174.900 0.169 0.000 0.977 216 G CA 0.269 45.442 45.100 0.121 0.000 0.641 216 G HN 0.425 nan 8.290 nan 0.000 0.533 217 H N 1.402 120.527 119.070 0.090 0.000 2.505 217 H HA 0.609 5.165 4.556 0.000 0.000 0.351 217 H C 1.166 176.513 175.328 0.031 0.000 1.151 217 H CA 0.450 56.534 56.048 0.061 0.000 1.339 217 H CB 0.929 30.731 29.762 0.066 0.000 1.483 217 H HN 0.428 nan 8.280 nan 0.000 0.558 218 S N 2.643 118.151 115.700 -0.320 0.000 2.549 218 S HA 0.515 4.985 4.470 -0.000 0.000 0.286 218 S C -0.152 174.415 174.600 -0.054 0.000 1.314 218 S CA -0.139 57.952 58.200 -0.182 0.000 1.062 218 S CB 0.570 63.623 63.200 -0.245 0.000 0.865 218 S HN 0.834 nan 8.310 nan 0.000 0.498 219 A N 2.552 125.348 122.820 -0.040 0.000 2.594 219 A HA 0.738 5.058 4.320 -0.000 0.000 0.291 219 A C -0.980 176.544 177.584 -0.100 0.000 1.105 219 A CA -1.131 50.885 52.037 -0.035 0.000 0.694 219 A CB 0.914 19.899 19.000 -0.024 0.000 1.291 219 A HN 0.841 nan 8.150 nan 0.000 0.410 220 I N 0.819 121.324 120.570 -0.108 0.000 2.321 220 I HA 0.471 4.641 4.170 -0.000 0.000 0.291 220 I C -0.501 175.469 176.117 -0.244 0.000 0.998 220 I CA -0.667 60.538 61.300 -0.159 0.000 1.227 220 I CB 1.618 39.560 38.000 -0.097 0.000 1.368 220 I HN 0.234 nan 8.210 nan 0.000 0.466 221 V N 6.007 125.646 119.914 -0.459 0.000 2.394 221 V HA 0.342 4.462 4.120 -0.000 0.000 0.282 221 V C -0.060 175.809 176.094 -0.375 0.000 1.031 221 V CA -0.667 61.304 62.300 -0.549 0.000 0.881 221 V CB 1.257 32.406 31.823 -1.124 0.000 0.982 221 V HN 0.649 nan 8.190 nan 0.000 0.451 222 N N 3.217 121.805 118.700 -0.188 0.000 2.469 222 N HA 0.326 5.066 4.740 -0.000 0.000 0.253 222 N C 0.217 175.710 175.510 -0.028 0.000 0.970 222 N CA -0.212 52.794 53.050 -0.074 0.000 0.940 222 N CB 2.025 40.480 38.487 -0.053 0.000 1.128 222 N HN 0.851 nan 8.380 nan 0.000 0.503 223 T N -1.533 113.053 114.554 0.053 0.000 2.816 223 T HA 0.208 4.558 4.350 -0.000 0.000 0.282 223 T C 1.472 176.196 174.700 0.040 0.000 0.993 223 T CA -0.484 61.666 62.100 0.084 0.000 0.994 223 T CB 1.064 70.046 68.868 0.190 0.000 1.025 223 T HN 0.358 nan 8.240 nan 0.000 0.529 224 S N -0.392 115.329 115.700 0.035 0.000 2.468 224 S HA 0.554 5.024 4.470 -0.000 0.000 0.226 224 S C 1.132 175.741 174.600 0.015 0.000 1.051 224 S CA 0.190 58.398 58.200 0.013 0.000 0.943 224 S CB -0.604 62.601 63.200 0.009 0.000 0.810 224 S HN 1.988 nan 8.310 nan 0.000 0.509 225 G N 0.905 109.731 108.800 0.043 0.000 2.348 225 G HA2 0.213 4.173 3.960 -0.000 0.000 0.606 225 G HA3 0.213 4.173 3.960 -0.000 0.000 0.606 225 G C -1.940 172.996 174.900 0.060 0.000 1.466 225 G CA -0.693 44.440 45.100 0.054 0.000 0.950 225 G HN 0.412 nan 8.290 nan 0.000 0.657 226 N N 0.126 118.874 118.700 0.079 0.000 2.448 226 N HA 0.569 5.309 4.740 -0.000 0.000 0.279 226 N C 1.060 176.625 175.510 0.092 0.000 1.025 226 N CA 0.276 53.370 53.050 0.075 0.000 0.898 226 N CB 1.713 40.242 38.487 0.071 0.000 1.303 226 N HN 1.006 nan 8.380 nan 0.000 0.495 227 G N 1.239 110.094 108.800 0.092 0.000 2.838 227 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.210 227 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.210 227 G C 0.177 175.166 174.900 0.149 0.000 1.153 227 G CA 0.022 45.190 45.100 0.113 0.000 0.778 227 G HN 0.535 nan 8.290 nan 0.000 0.539 228 D N 0.717 121.210 120.400 0.154 0.000 2.870 228 D HA 0.216 4.856 4.640 -0.000 0.000 0.241 228 D C 0.067 176.478 176.300 0.184 0.000 1.234 228 D CA -0.075 54.045 54.000 0.200 0.000 0.844 228 D CB -0.192 40.736 40.800 0.212 0.000 1.051 228 D HN 0.065 nan 8.370 nan 0.000 0.469 229 C N 0.652 120.059 119.300 0.178 0.000 2.391 229 C HA 0.706 5.166 4.460 -0.000 0.000 0.339 229 C C 0.257 175.393 174.990 0.243 0.000 1.205 229 C CA -0.752 58.365 59.018 0.165 0.000 1.937 229 C CB 0.429 28.329 27.740 0.266 0.000 2.341 229 C HN 0.570 nan 8.230 nan 0.000 0.516 230 H N -0.334 118.879 119.070 0.239 0.000 2.977 230 H HA 0.737 5.293 4.556 -0.000 0.000 0.350 230 H C -1.047 174.430 175.328 0.249 0.000 1.238 230 H CA -1.001 55.177 56.048 0.216 0.000 1.124 230 H CB 0.650 30.535 29.762 0.205 0.000 1.866 230 H HN 0.675 nan 8.280 nan 0.000 0.550 231 I N 0.963 121.782 120.570 0.414 0.000 2.677 231 I HA 0.448 4.618 4.170 -0.000 0.000 0.305 231 I C -0.877 175.488 176.117 0.414 0.000 0.988 231 I CA -1.066 60.427 61.300 0.320 0.000 1.260 231 I CB 0.565 38.690 38.000 0.209 0.000 1.410 231 I HN 0.594 nan 8.210 nan 0.000 0.523 232 I N 7.247 127.990 120.570 0.289 0.000 2.468 232 I HA 0.257 4.427 4.170 -0.000 0.000 0.285 232 I C -0.942 175.285 176.117 0.183 0.000 1.039 232 I CA -0.534 60.930 61.300 0.272 0.000 1.074 232 I CB 1.667 39.831 38.000 0.273 0.000 1.228 232 I HN 0.391 nan 8.210 nan 0.000 0.436 233 L N 7.115 128.439 121.223 0.168 0.000 2.283 233 L HA 0.344 4.684 4.340 -0.000 0.000 0.287 233 L C 0.669 177.620 176.870 0.134 0.000 1.073 233 L CA -0.409 54.510 54.840 0.131 0.000 0.822 233 L CB 0.252 42.386 42.059 0.125 0.000 1.186 233 L HN 0.664 nan 8.230 nan 0.000 0.436 234 R N 1.476 122.038 120.500 0.104 0.000 2.613 234 R HA 0.492 4.832 4.340 -0.000 0.000 0.361 234 R C 0.377 176.735 176.300 0.097 0.000 1.072 234 R CA -0.184 55.982 56.100 0.110 0.000 1.089 234 R CB 0.141 30.476 30.300 0.058 0.000 1.343 234 R HN 0.592 nan 8.270 nan 0.000 0.571 235 G N -1.077 107.759 108.800 0.061 0.000 2.829 235 G HA2 0.115 4.075 3.960 -0.000 0.000 0.628 235 G HA3 0.115 4.075 3.960 -0.000 0.000 0.628 235 G C 0.034 174.944 174.900 0.017 0.000 1.412 235 G CA -0.505 44.606 45.100 0.018 0.000 0.864 235 G HN 0.666 nan 8.290 nan 0.000 0.544 236 G N -1.086 107.713 108.800 -0.001 0.000 3.382 236 G HA2 0.563 4.523 3.960 -0.000 0.000 0.183 236 G HA3 0.563 4.523 3.960 -0.000 0.000 0.183 236 G C 0.948 175.857 174.900 0.014 0.000 1.246 236 G CA 0.592 45.698 45.100 0.011 0.000 0.828 236 G HN 0.784 nan 8.290 nan 0.000 0.728 237 K N 0.392 120.799 120.400 0.012 0.000 2.365 237 K HA 0.154 4.474 4.320 -0.000 0.000 0.199 237 K C -0.191 176.414 176.600 0.009 0.000 1.045 237 K CA 0.878 57.173 56.287 0.014 0.000 0.962 237 K CB 0.175 32.683 32.500 0.014 0.000 0.759 237 K HN 0.189 nan 8.250 nan 0.000 0.469 238 E N 0.026 120.223 120.200 -0.005 0.000 2.343 238 E HA 0.285 4.635 4.350 -0.000 0.000 0.278 238 E C -2.775 173.774 176.600 -0.085 0.000 0.910 238 E CA -2.565 53.821 56.400 -0.023 0.000 0.757 238 E CB 1.631 31.325 29.700 -0.011 0.000 1.218 238 E HN -0.226 nan 8.360 nan 0.000 0.435 239 P HA -0.061 nan 4.420 nan 0.000 0.269 239 P C 0.187 177.195 177.300 -0.486 0.000 1.185 239 P CA 0.708 63.709 63.100 -0.165 0.000 0.769 239 P CB 0.523 32.147 31.700 -0.127 0.000 0.809 240 N N -0.081 118.388 118.700 -0.385 0.000 2.197 240 N HA -0.008 4.732 4.740 -0.000 0.000 0.201 240 N C 1.206 176.541 175.510 -0.292 0.000 1.148 240 N CA 0.011 52.744 53.050 -0.528 0.000 0.883 240 N CB 0.002 38.396 38.487 -0.154 0.000 1.012 240 N HN 0.566 nan 8.380 nan 0.000 0.507 241 Y N 1.568 121.790 120.300 -0.131 0.000 2.421 241 Y HA 0.105 4.655 4.550 0.000 0.000 0.292 241 Y C 1.270 177.182 175.900 0.020 0.000 1.136 241 Y CA -0.402 57.678 58.100 -0.033 0.000 1.255 241 Y CB -0.841 37.579 38.460 -0.067 0.000 0.991 241 Y HN -0.174 nan 8.280 nan 0.000 0.552 242 S N 0.962 116.478 115.700 -0.305 0.000 2.563 242 S HA 0.221 4.691 4.470 -0.000 0.000 0.284 242 S C 1.552 176.205 174.600 0.089 0.000 1.331 242 S CA -0.246 57.921 58.200 -0.055 0.000 1.047 242 S CB 1.267 64.447 63.200 -0.032 0.000 0.859 242 S HN 0.669 nan 8.310 nan 0.000 0.514 243 A N 2.692 125.547 122.820 0.058 0.000 2.076 243 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 243 A C 2.190 179.783 177.584 0.015 0.000 1.160 243 A CA 1.592 53.657 52.037 0.045 0.000 0.653 243 A CB -0.723 18.294 19.000 0.028 0.000 0.801 243 A HN 0.914 nan 8.150 nan 0.000 0.455 244 K N -0.639 119.746 120.400 -0.025 0.000 2.002 244 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 244 K C 1.843 178.349 176.600 -0.157 0.000 1.048 244 K CA 2.084 58.295 56.287 -0.127 0.000 0.930 244 K CB -0.325 32.031 32.500 -0.240 0.000 0.714 244 K HN 0.685 nan 8.250 nan 0.000 0.438 245 H N -0.107 118.938 119.070 -0.041 0.000 2.326 245 H HA -0.069 4.487 4.556 -0.000 0.000 0.301 245 H C 2.139 177.468 175.328 0.002 0.000 1.081 245 H CA 1.510 57.543 56.048 -0.024 0.000 1.334 245 H CB -0.279 29.461 29.762 -0.036 0.000 1.385 245 H HN -0.058 nan 8.280 nan 0.000 0.504 246 V N 1.122 121.122 119.914 0.142 0.000 2.317 246 V HA -0.347 3.773 4.120 -0.000 0.000 0.251 246 V C 2.626 178.757 176.094 0.061 0.000 1.065 246 V CA 1.840 64.198 62.300 0.098 0.000 1.049 246 V CB -1.186 30.688 31.823 0.085 0.000 0.651 246 V HN 0.615 nan 8.190 nan 0.000 0.450 247 A N -0.217 122.624 122.820 0.035 0.000 1.865 247 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 247 A C 2.176 179.767 177.584 0.012 0.000 1.191 247 A CA 2.113 54.158 52.037 0.013 0.000 0.623 247 A CB -0.556 18.438 19.000 -0.010 0.000 0.826 247 A HN 0.655 nan 8.150 nan 0.000 0.444 248 E N -0.419 119.783 120.200 0.004 0.000 2.033 248 E HA -0.171 4.179 4.350 -0.000 0.000 0.199 248 E C 2.039 178.657 176.600 0.031 0.000 1.011 248 E CA 1.521 57.925 56.400 0.007 0.000 0.815 248 E CB -0.489 29.209 29.700 -0.003 0.000 0.755 248 E HN 0.366 nan 8.360 nan 0.000 0.451 249 V N 1.984 121.932 119.914 0.056 0.000 2.282 249 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 249 V C 2.206 178.331 176.094 0.051 0.000 1.057 249 V CA 1.978 64.315 62.300 0.062 0.000 1.032 249 V CB -0.530 31.344 31.823 0.085 0.000 0.645 249 V HN 0.249 nan 8.190 nan 0.000 0.447 250 K N -0.528 119.901 120.400 0.048 0.000 2.113 250 K HA -0.269 4.051 4.320 -0.000 0.000 0.208 250 K C 2.106 178.724 176.600 0.031 0.000 1.047 250 K CA 1.774 58.085 56.287 0.040 0.000 0.928 250 K CB -0.215 32.306 32.500 0.035 0.000 0.716 250 K HN 0.418 nan 8.250 nan 0.000 0.446 251 E N 0.279 120.494 120.200 0.024 0.000 2.001 251 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 251 E C 2.141 178.752 176.600 0.019 0.000 1.002 251 E CA 1.611 58.022 56.400 0.017 0.000 0.819 251 E CB -0.827 28.879 29.700 0.010 0.000 0.769 251 E HN 0.371 nan 8.360 nan 0.000 0.454 252 G N 0.825 109.637 108.800 0.020 0.000 2.547 252 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.221 252 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.221 252 G C 1.615 176.528 174.900 0.021 0.000 1.140 252 G CA 1.249 46.360 45.100 0.019 0.000 0.760 252 G HN 0.196 nan 8.290 nan 0.000 0.583 253 L N 0.294 121.535 121.223 0.030 0.000 1.989 253 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 253 L C 2.852 179.739 176.870 0.027 0.000 1.071 253 L CA 1.369 56.229 54.840 0.034 0.000 0.749 253 L CB -0.513 41.574 42.059 0.047 0.000 0.890 253 L HN 0.206 nan 8.230 nan 0.000 0.431 254 N N 0.215 118.930 118.700 0.025 0.000 2.120 254 N HA -0.223 4.517 4.740 -0.000 0.000 0.188 254 N C 1.783 177.302 175.510 0.016 0.000 1.024 254 N CA 1.198 54.261 53.050 0.021 0.000 0.852 254 N CB -0.223 38.275 38.487 0.018 0.000 1.003 254 N HN 0.318 nan 8.380 nan 0.000 0.424 255 K N 1.063 121.471 120.400 0.014 0.000 2.160 255 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 255 K C 1.582 178.187 176.600 0.009 0.000 1.047 255 K CA 1.353 57.646 56.287 0.010 0.000 0.930 255 K CB -0.008 32.496 32.500 0.008 0.000 0.720 255 K HN 0.113 nan 8.250 nan 0.000 0.450 256 A N -0.159 122.667 122.820 0.010 0.000 2.218 256 A HA 0.228 4.548 4.320 -0.000 0.000 0.209 256 A C 1.146 178.737 177.584 0.011 0.000 1.168 256 A CA 0.687 52.728 52.037 0.007 0.000 0.804 256 A CB -0.126 18.876 19.000 0.004 0.000 0.834 256 A HN 0.522 nan 8.150 nan 0.000 0.482 257 G N -0.975 107.834 108.800 0.015 0.000 2.171 257 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.238 257 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.238 257 G C -0.230 174.685 174.900 0.024 0.000 1.039 257 G CA 0.324 45.435 45.100 0.018 0.000 0.759 257 G HN 0.511 nan 8.290 nan 0.000 0.501 258 L N -0.642 120.598 121.223 0.029 0.000 2.381 258 L HA 0.532 4.872 4.340 -0.000 0.000 0.268 258 L C -2.208 174.689 176.870 0.045 0.000 0.997 258 L CA -2.671 52.193 54.840 0.040 0.000 0.818 258 L CB 2.164 44.250 42.059 0.044 0.000 1.310 258 L HN -0.191 nan 8.230 nan 0.000 0.416 259 P HA -0.081 nan 4.420 nan 0.000 0.261 259 P C -0.556 176.776 177.300 0.053 0.000 1.165 259 P CA 0.090 63.220 63.100 0.049 0.000 0.759 259 P CB 0.503 32.236 31.700 0.056 0.000 0.772 260 A N 4.737 127.583 122.820 0.042 0.000 2.906 260 A HA 0.218 4.538 4.320 -0.000 0.000 0.289 260 A C 0.270 177.881 177.584 0.045 0.000 1.675 260 A CA 0.060 52.123 52.037 0.044 0.000 1.372 260 A CB -0.845 18.175 19.000 0.034 0.000 1.091 260 A HN 0.560 nan 8.150 nan 0.000 0.579 261 Q N 0.614 120.449 119.800 0.059 0.000 2.389 261 Q HA 0.773 5.113 4.340 -0.000 0.000 0.277 261 Q C -0.735 175.307 176.000 0.070 0.000 1.082 261 Q CA -0.975 54.856 55.803 0.047 0.000 0.810 261 Q CB 2.162 30.922 28.738 0.035 0.000 1.374 261 Q HN 0.726 nan 8.270 nan 0.000 0.422 265 D N 5.877 126.414 120.400 0.229 0.000 2.380 265 D HA 0.305 4.945 4.640 -0.000 0.000 0.230 265 D C 0.672 177.182 176.300 0.349 0.000 1.154 265 D CA -0.118 54.004 54.000 0.204 0.000 0.859 265 D CB 0.613 41.518 40.800 0.175 0.000 1.045 265 D HN 0.221 nan 8.370 nan 0.000 0.495 266 F N 1.382 121.330 119.950 -0.003 0.000 2.365 266 F HA -0.020 4.507 4.527 -0.000 0.000 0.300 266 F C 1.809 177.588 175.800 -0.035 0.000 1.090 266 F CA 0.120 58.081 58.000 -0.066 0.000 1.408 266 F CB -0.875 38.065 39.000 -0.100 0.000 1.060 266 F HN 0.222 nan 8.300 nan 0.000 0.534 267 S N -2.303 113.521 115.700 0.206 0.000 2.647 267 S HA 0.454 4.924 4.470 -0.000 0.000 0.284 267 S C 0.039 174.719 174.600 0.133 0.000 1.134 267 S CA 0.032 58.273 58.200 0.069 0.000 1.027 267 S CB 0.341 63.472 63.200 -0.114 0.000 1.180 267 S HN 0.459 nan 8.310 nan 0.000 0.521 268 H N -0.499 118.603 119.070 0.055 0.000 1.452 268 H HA -0.277 4.279 4.556 0.000 0.000 0.090 268 H C 1.455 176.815 175.328 0.054 0.000 0.648 268 H CA 1.409 57.487 56.048 0.050 0.000 1.901 268 H CB -1.689 28.100 29.762 0.045 0.000 2.257 268 H HN 0.653 nan 8.280 nan 0.000 0.961 269 A N 0.139 123.090 122.820 0.219 0.000 2.015 269 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 269 A C 1.960 179.615 177.584 0.118 0.000 1.163 269 A CA 1.913 54.026 52.037 0.127 0.000 0.646 269 A CB -0.332 18.726 19.000 0.096 0.000 0.806 269 A HN 0.578 nan 8.150 nan 0.000 0.448 270 N N -0.507 118.286 118.700 0.155 0.000 2.409 270 N HA -0.046 4.694 4.740 -0.000 0.000 0.179 270 N C 1.584 177.184 175.510 0.150 0.000 1.032 270 N CA 1.266 54.439 53.050 0.206 0.000 0.898 270 N CB -0.025 38.618 38.487 0.260 0.000 0.971 270 N HN 0.429 nan 8.380 nan 0.000 0.441 271 S N -0.401 115.353 115.700 0.090 0.000 2.535 271 S HA 0.100 4.570 4.470 -0.000 0.000 0.214 271 S C 0.317 174.933 174.600 0.027 0.000 0.980 271 S CA -0.078 58.139 58.200 0.030 0.000 0.907 271 S CB -0.099 63.112 63.200 0.018 0.000 0.790 271 S HN 0.172 nan 8.310 nan 0.000 0.510 272 S N 1.485 117.216 115.700 0.051 0.000 3.635 272 S HA -0.159 4.311 4.470 -0.000 0.000 0.328 272 S C 0.274 174.889 174.600 0.024 0.000 1.135 272 S CA 1.006 59.228 58.200 0.037 0.000 0.942 272 S CB -1.842 61.374 63.200 0.026 0.000 0.930 272 S HN 0.821 nan 8.310 nan 0.000 0.512 273 K N -1.446 118.971 120.400 0.028 0.000 3.088 273 K HA -0.248 4.072 4.320 -0.000 0.000 0.273 273 K C -0.326 176.288 176.600 0.024 0.000 1.111 273 K CA 1.292 57.592 56.287 0.021 0.000 0.803 273 K CB -1.268 31.251 32.500 0.032 0.000 1.226 273 K HN 0.718 nan 8.250 nan 0.000 0.485 274 Q N 0.247 120.047 119.800 0.000 0.000 2.523 274 Q HA 0.169 4.509 4.340 -0.000 0.000 0.251 274 Q C 0.801 176.753 176.000 -0.081 0.000 1.033 274 Q CA -0.507 55.265 55.803 -0.051 0.000 0.746 274 Q CB 0.354 29.034 28.738 -0.098 0.000 1.189 274 Q HN 0.345 nan 8.270 nan 0.000 0.508 275 F N 1.332 121.258 119.950 -0.041 0.000 2.214 275 F HA -0.277 4.250 4.527 -0.000 0.000 0.302 275 F C 1.445 177.227 175.800 -0.030 0.000 1.063 275 F CA 1.254 59.230 58.000 -0.042 0.000 1.319 275 F CB -0.057 38.921 39.000 -0.038 0.000 1.046 275 F HN 0.213 nan 8.300 nan 0.000 0.505 276 K N 1.267 121.191 120.400 -0.793 0.000 2.026 276 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 276 K C 1.876 178.336 176.600 -0.234 0.000 1.048 276 K CA 1.579 57.528 56.287 -0.564 0.000 0.929 276 K CB -0.451 31.683 32.500 -0.610 0.000 0.713 276 K HN 0.341 nan 8.250 nan 0.000 0.439 277 K N 0.740 121.022 120.400 -0.197 0.000 2.442 277 K HA -0.109 4.211 4.320 -0.000 0.000 0.199 277 K C 0.678 177.198 176.600 -0.134 0.000 1.044 277 K CA 0.605 56.810 56.287 -0.137 0.000 0.941 277 K CB -0.025 32.414 32.500 -0.102 0.000 0.759 277 K HN 0.342 nan 8.250 nan 0.000 0.472 281 V N 1.749 121.301 119.914 -0.603 0.000 2.392 281 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 281 V C 2.667 178.111 176.094 -1.083 0.000 1.059 281 V CA 2.114 63.735 62.300 -1.132 0.000 1.051 281 V CB -0.603 30.470 31.823 -1.251 0.000 0.658 281 V HN 0.467 nan 8.190 nan 0.000 0.455 282 C N 0.271 119.036 119.300 -0.892 0.000 2.425 282 C HA -0.089 4.371 4.460 -0.000 0.000 0.277 282 C C 3.061 177.860 174.990 -0.319 0.000 1.280 282 C CA 0.765 59.412 59.018 -0.618 0.000 1.744 282 C CB -1.237 26.428 27.740 -0.124 0.000 1.989 282 C HN 0.595 nan 8.230 nan 0.000 0.491 283 A N 0.099 122.764 122.820 -0.259 0.000 1.845 283 A HA -0.227 4.093 4.320 -0.000 0.000 0.215 283 A C 2.149 179.659 177.584 -0.124 0.000 1.195 283 A CA 2.197 54.145 52.037 -0.147 0.000 0.616 283 A CB -1.116 17.814 19.000 -0.116 0.000 0.832 283 A HN 0.698 nan 8.150 nan 0.000 0.443 284 D N -0.169 120.146 120.400 -0.141 0.000 2.123 284 D HA -0.127 4.513 4.640 -0.000 0.000 0.196 284 D C 1.999 178.280 176.300 -0.032 0.000 0.992 284 D CA 1.848 55.829 54.000 -0.031 0.000 0.833 284 D CB -0.123 40.754 40.800 0.128 0.000 0.954 284 D HN 0.185 nan 8.370 nan 0.000 0.455 285 V N 0.474 120.306 119.914 -0.136 0.000 2.358 285 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 285 V C 3.013 179.101 176.094 -0.009 0.000 1.047 285 V CA 1.341 63.605 62.300 -0.061 0.000 1.035 285 V CB -0.645 31.098 31.823 -0.132 0.000 0.658 285 V HN 0.356 nan 8.190 nan 0.000 0.452 286 C N -0.259 119.021 119.300 -0.034 0.000 2.413 286 C HA -0.220 4.240 4.460 -0.000 0.000 0.276 286 C C 2.886 177.876 174.990 0.001 0.000 1.248 286 C CA 1.228 60.247 59.018 0.002 0.000 1.742 286 C CB -1.086 26.648 27.740 -0.011 0.000 2.017 286 C HN 0.615 nan 8.230 nan 0.000 0.481 287 Q N 0.036 119.830 119.800 -0.009 0.000 1.993 287 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 287 Q C 2.356 178.362 176.000 0.010 0.000 0.984 287 Q CA 1.605 57.407 55.803 -0.001 0.000 0.837 287 Q CB -0.369 28.368 28.738 -0.002 0.000 0.902 287 Q HN 0.724 nan 8.270 nan 0.000 0.423 288 Q N 0.434 120.246 119.800 0.019 0.000 2.062 288 Q HA -0.219 4.121 4.340 -0.000 0.000 0.209 288 Q C 2.230 178.244 176.000 0.025 0.000 0.996 288 Q CA 1.545 57.365 55.803 0.027 0.000 0.859 288 Q CB -0.386 28.378 28.738 0.044 0.000 0.920 288 Q HN 0.436 nan 8.270 nan 0.000 0.415 289 I N 0.650 121.237 120.570 0.028 0.000 2.091 289 I HA -0.337 3.833 4.170 -0.000 0.000 0.239 289 I C 2.496 178.622 176.117 0.015 0.000 1.061 289 I CA 1.309 62.624 61.300 0.025 0.000 1.317 289 I CB -0.583 37.436 38.000 0.031 0.000 1.031 289 I HN 0.209 nan 8.210 nan 0.000 0.401 290 A N 0.746 123.572 122.820 0.011 0.000 1.972 290 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 290 A C 2.188 179.775 177.584 0.005 0.000 1.169 290 A CA 1.684 53.724 52.037 0.006 0.000 0.635 290 A CB -1.274 17.727 19.000 0.002 0.000 0.810 290 A HN 0.525 nan 8.150 nan 0.000 0.446 291 G N -1.321 107.483 108.800 0.007 0.000 3.094 291 G HA2 0.381 4.341 3.960 -0.000 0.000 0.208 291 G HA3 0.381 4.341 3.960 -0.000 0.000 0.208 291 G C 0.977 175.881 174.900 0.007 0.000 1.189 291 G CA 0.489 45.593 45.100 0.006 0.000 0.856 291 G HN 1.640 nan 8.290 nan 0.000 0.510 292 G N -0.304 108.500 108.800 0.007 0.000 2.255 292 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.239 292 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.239 292 G C -0.171 174.735 174.900 0.010 0.000 1.083 292 G CA 0.115 45.220 45.100 0.007 0.000 0.826 292 G HN 0.637 nan 8.290 nan 0.000 0.493 293 E N 0.071 120.279 120.200 0.013 0.000 2.073 293 E HA 0.651 5.001 4.350 -0.000 0.000 0.269 293 E C 1.259 177.868 176.600 0.016 0.000 0.917 293 E CA -0.867 55.544 56.400 0.018 0.000 0.757 293 E CB 0.642 30.358 29.700 0.026 0.000 1.111 293 E HN 0.235 nan 8.360 nan 0.000 0.410 294 K N 3.413 123.821 120.400 0.013 0.000 2.166 294 K HA 0.238 4.558 4.320 -0.000 0.000 0.201 294 K C 1.722 178.328 176.600 0.010 0.000 1.052 294 K CA 0.935 57.227 56.287 0.009 0.000 0.969 294 K CB -0.690 31.814 32.500 0.006 0.000 0.761 294 K HN 0.315 nan 8.250 nan 0.000 0.459 295 A N 1.858 124.689 122.820 0.017 0.000 1.986 295 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 295 A C 1.091 178.686 177.584 0.019 0.000 1.171 295 A CA 0.863 52.913 52.037 0.022 0.000 0.640 295 A CB -0.900 18.119 19.000 0.032 0.000 0.811 295 A HN 0.308 nan 8.150 nan 0.000 0.451 296 I N 2.100 122.684 120.570 0.023 0.000 2.389 296 I HA -0.025 4.145 4.170 -0.000 0.000 0.295 296 I C 1.323 177.434 176.117 -0.011 0.000 1.117 296 I CA -0.184 61.128 61.300 0.021 0.000 1.317 296 I CB 0.625 38.652 38.000 0.045 0.000 1.431 296 I HN 0.463 nan 8.210 nan 0.000 0.521 297 I N 2.949 123.490 120.570 -0.048 0.000 3.603 297 I HA 0.412 4.582 4.170 -0.000 0.000 0.297 297 I C 0.578 176.625 176.117 -0.117 0.000 1.269 297 I CA 0.365 61.616 61.300 -0.082 0.000 1.361 297 I CB -0.444 37.491 38.000 -0.108 0.000 1.063 297 I HN 0.486 nan 8.210 nan 0.000 0.448 298 G N 0.866 109.595 108.800 -0.118 0.000 2.523 298 G HA2 0.554 4.514 3.960 -0.000 0.000 0.291 298 G HA3 0.554 4.514 3.960 -0.000 0.000 0.291 298 G C -1.281 173.544 174.900 -0.126 0.000 1.450 298 G CA 0.086 45.095 45.100 -0.152 0.000 0.790 298 G HN 0.422 nan 8.290 nan 0.000 0.496 302 E N 2.767 122.912 120.200 -0.092 0.000 2.001 302 E HA 0.573 4.923 4.350 -0.000 0.000 0.279 302 E C -0.216 176.346 176.600 -0.063 0.000 1.045 302 E CA -0.094 56.238 56.400 -0.114 0.000 0.833 302 E CB 1.527 31.142 29.700 -0.142 0.000 1.077 302 E HN 0.776 nan 8.360 nan 0.000 0.397 303 S N 3.005 118.670 115.700 -0.058 0.000 2.569 303 S HA 0.517 4.987 4.470 -0.000 0.000 0.280 303 S C -0.871 173.749 174.600 0.034 0.000 1.111 303 S CA -0.822 57.406 58.200 0.046 0.000 0.887 303 S CB 2.392 65.668 63.200 0.127 0.000 1.095 303 S HN 0.497 nan 8.310 nan 0.000 0.476 304 H N 0.563 119.690 119.070 0.095 0.000 3.220 304 H HA 0.551 5.107 4.556 -0.000 0.000 0.299 304 H C 0.609 176.146 175.328 0.348 0.000 1.604 304 H CA -0.687 55.409 56.048 0.081 0.000 1.260 304 H CB 1.042 30.753 29.762 -0.084 0.000 1.846 304 H HN 0.607 nan 8.280 nan 0.000 0.632 305 L N 0.075 121.676 121.223 0.629 0.000 2.179 305 L HA 0.094 4.434 4.340 -0.000 0.000 0.208 305 L C 0.290 177.281 176.870 0.201 0.000 1.096 305 L CA 0.728 55.785 54.840 0.362 0.000 0.779 305 L CB 0.270 42.435 42.059 0.178 0.000 0.922 305 L HN 0.012 nan 8.230 nan 0.000 0.443 306 V N 0.264 120.205 119.914 0.046 0.000 2.540 306 V HA 0.151 4.271 4.120 -0.000 0.000 0.302 306 V C -0.092 175.949 176.094 -0.089 0.000 1.035 306 V CA -1.047 61.241 62.300 -0.020 0.000 0.873 306 V CB 1.844 33.618 31.823 -0.082 0.000 0.992 306 V HN 0.257 nan 8.190 nan 0.000 0.428 307 E N 3.665 123.799 120.200 -0.109 0.000 2.410 307 E HA 0.566 4.916 4.350 -0.000 0.000 0.255 307 E C 0.605 176.880 176.600 -0.541 0.000 1.194 307 E CA 0.255 56.451 56.400 -0.339 0.000 0.955 307 E CB 0.569 30.131 29.700 -0.229 0.000 0.988 307 E HN 1.268 nan 8.360 nan 0.000 0.461 308 G N 0.966 109.065 108.800 -1.168 0.000 2.698 308 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.233 308 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.233 308 G C -0.646 174.013 174.900 -0.400 0.000 1.352 308 G CA -0.050 44.559 45.100 -0.818 0.000 0.879 308 G HN 1.158 nan 8.290 nan 0.000 0.567 309 N N -0.620 117.951 118.700 -0.216 0.000 3.102 309 N HA 0.666 5.406 4.740 -0.000 0.000 0.299 309 N C -0.620 174.820 175.510 -0.116 0.000 1.482 309 N CA -0.035 52.923 53.050 -0.154 0.000 0.785 309 N CB 1.631 40.056 38.487 -0.103 0.000 1.680 309 N HN 1.427 nan 8.380 nan 0.000 0.594 310 Q N -1.471 118.259 119.800 -0.117 0.000 2.435 310 Q HA 0.446 4.786 4.340 -0.000 0.000 0.282 310 Q C -1.621 174.323 176.000 -0.094 0.000 1.020 310 Q CA -0.917 54.828 55.803 -0.097 0.000 0.820 310 Q CB 1.548 30.221 28.738 -0.108 0.000 1.436 310 Q HN 0.471 nan 8.270 nan 0.000 0.395 311 S N 1.172 116.832 115.700 -0.067 0.000 2.465 311 S HA 0.226 4.696 4.470 -0.000 0.000 0.279 311 S C 0.253 174.808 174.600 -0.075 0.000 1.201 311 S CA -0.586 57.580 58.200 -0.056 0.000 1.053 311 S CB 0.471 63.653 63.200 -0.030 0.000 0.953 311 S HN 0.655 nan 8.310 nan 0.000 0.488 312 L N 4.790 125.958 121.223 -0.090 0.000 2.253 312 L HA 0.363 4.703 4.340 -0.000 0.000 0.205 312 L C 1.422 178.255 176.870 -0.062 0.000 1.078 312 L CA 1.006 55.777 54.840 -0.116 0.000 0.805 312 L CB -0.051 41.890 42.059 -0.195 0.000 0.963 312 L HN 0.556 nan 8.230 nan 0.000 0.459 313 E N -0.198 119.986 120.200 -0.026 0.000 2.485 313 E HA -0.034 4.316 4.350 -0.000 0.000 0.194 313 E C 1.311 177.909 176.600 -0.002 0.000 1.098 313 E CA 0.653 57.054 56.400 0.001 0.000 0.878 313 E CB -0.010 29.706 29.700 0.028 0.000 0.939 313 E HN 0.547 nan 8.360 nan 0.000 0.503 314 S N -1.469 114.222 115.700 -0.015 0.000 2.629 314 S HA 0.309 4.778 4.470 -0.000 0.000 0.236 314 S C 1.290 175.881 174.600 -0.015 0.000 1.010 314 S CA -0.124 58.069 58.200 -0.011 0.000 0.981 314 S CB 0.424 63.616 63.200 -0.012 0.000 0.919 314 S HN 0.224 nan 8.310 nan 0.000 0.514 315 G N 1.341 110.129 108.800 -0.021 0.000 2.333 315 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.296 315 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.296 315 G C -0.443 174.443 174.900 -0.025 0.000 1.059 315 G CA -0.013 45.074 45.100 -0.022 0.000 1.050 315 G HN 0.485 nan 8.290 nan 0.000 0.508 316 E N -0.332 119.848 120.200 -0.033 0.000 2.212 316 E HA 0.418 4.768 4.350 -0.000 0.000 0.268 316 E C -2.330 174.248 176.600 -0.037 0.000 0.902 316 E CA -2.144 54.237 56.400 -0.032 0.000 0.779 316 E CB 1.596 31.276 29.700 -0.034 0.000 1.172 316 E HN 0.062 nan 8.360 nan 0.000 0.409 317 P HA 0.092 nan 4.420 nan 0.000 0.263 317 P C -0.155 177.131 177.300 -0.023 0.000 1.345 317 P CA 0.069 63.156 63.100 -0.022 0.000 1.119 317 P CB -0.099 31.592 31.700 -0.015 0.000 1.363 318 L N 1.598 122.803 121.223 -0.031 0.000 2.628 318 L HA 0.016 4.356 4.340 -0.000 0.000 0.292 318 L C 1.024 177.897 176.870 0.005 0.000 1.250 318 L CA 0.056 54.878 54.840 -0.029 0.000 0.892 318 L CB -0.037 42.006 42.059 -0.027 0.000 1.138 318 L HN 0.310 nan 8.230 nan 0.000 0.502 319 A N 4.004 126.821 122.820 -0.004 0.000 2.310 319 A HA 0.322 4.642 4.320 -0.000 0.000 0.299 319 A C -0.754 176.860 177.584 0.050 0.000 1.147 319 A CA -0.464 51.587 52.037 0.022 0.000 0.818 319 A CB 0.455 19.451 19.000 -0.007 0.000 1.096 319 A HN 0.583 nan 8.150 nan 0.000 0.495 320 Y N 1.700 121.971 120.300 -0.049 0.000 2.610 320 Y HA 0.343 4.893 4.550 0.000 0.000 0.332 320 Y C 1.370 177.206 175.900 -0.106 0.000 1.201 320 Y CA 1.226 59.289 58.100 -0.062 0.000 1.465 320 Y CB 0.440 38.871 38.460 -0.049 0.000 1.283 320 Y HN 1.519 nan 8.280 nan 0.000 0.563 321 G N 4.337 112.637 108.800 -0.833 0.000 2.198 321 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 321 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 321 G C -0.113 174.279 174.900 -0.847 0.000 1.025 321 G CA 0.445 45.035 45.100 -0.849 0.000 0.769 321 G HN 0.723 nan 8.290 nan 0.000 0.507 322 K N 0.356 120.390 120.400 -0.610 0.000 2.502 322 K HA 0.550 4.870 4.320 -0.000 0.000 0.254 322 K C 0.432 176.836 176.600 -0.327 0.000 0.947 322 K CA -0.366 55.658 56.287 -0.438 0.000 0.834 322 K CB 1.213 33.576 32.500 -0.228 0.000 1.112 322 K HN 0.128 nan 8.250 nan 0.000 0.427 323 S N 3.343 118.900 115.700 -0.238 0.000 2.558 323 S HA 0.038 4.508 4.470 -0.000 0.000 0.291 323 S C 1.051 175.522 174.600 -0.215 0.000 1.306 323 S CA -0.319 57.833 58.200 -0.081 0.000 1.056 323 S CB 0.091 63.302 63.200 0.019 0.000 0.836 323 S HN 0.601 nan 8.310 nan 0.000 0.504 324 I N 1.740 122.120 120.570 -0.317 0.000 3.914 324 I HA 0.278 4.448 4.170 -0.000 0.000 0.333 324 I C 0.638 176.692 176.117 -0.106 0.000 1.449 324 I CA -0.490 60.627 61.300 -0.306 0.000 1.135 324 I CB -0.476 37.185 38.000 -0.564 0.000 1.073 324 I HN 0.583 nan 8.210 nan 0.000 0.401 325 T N -2.806 111.726 114.554 -0.036 0.000 1.559 325 T HA 0.313 4.663 4.350 -0.000 0.000 0.177 325 T C 0.019 174.719 174.700 -0.001 0.000 0.688 325 T CA -0.367 61.754 62.100 0.034 0.000 1.094 325 T CB -0.108 68.820 68.868 0.100 0.000 3.358 325 T HN -0.018 nan 8.240 nan 0.000 0.413 326 D N 1.930 122.329 120.400 -0.002 0.000 2.382 326 D HA 0.535 5.175 4.640 -0.000 0.000 0.240 326 D C 0.100 176.361 176.300 -0.065 0.000 1.146 326 D CA -0.009 53.969 54.000 -0.036 0.000 0.897 326 D CB 0.738 41.485 40.800 -0.089 0.000 1.197 326 D HN 0.797 nan 8.370 nan 0.000 0.432 327 A N 1.257 124.047 122.820 -0.050 0.000 2.440 327 A HA 0.379 4.699 4.320 -0.000 0.000 0.251 327 A C -0.136 177.363 177.584 -0.141 0.000 1.089 327 A CA -0.297 51.667 52.037 -0.122 0.000 0.779 327 A CB 0.126 19.155 19.000 0.049 0.000 1.022 327 A HN 0.624 nan 8.150 nan 0.000 0.492 328 C N 2.216 121.337 119.300 -0.297 0.000 2.614 328 C HA 0.628 5.088 4.460 -0.000 0.000 0.320 328 C C 0.545 175.385 174.990 -0.249 0.000 1.200 328 C CA -0.780 58.139 59.018 -0.165 0.000 1.700 328 C CB 0.647 28.339 27.740 -0.079 0.000 2.275 328 C HN 0.871 nan 8.230 nan 0.000 0.492 329 I N 1.266 121.856 120.570 0.032 0.000 2.836 329 I HA 0.558 4.728 4.170 -0.000 0.000 0.285 329 I C 0.784 176.940 176.117 0.064 0.000 1.174 329 I CA 0.316 61.704 61.300 0.146 0.000 1.405 329 I CB 0.051 38.160 38.000 0.182 0.000 1.385 329 I HN 0.761 nan 8.210 nan 0.000 0.594 330 G N 3.550 112.402 108.800 0.086 0.000 2.631 330 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.271 330 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.271 330 G C 0.194 175.198 174.900 0.173 0.000 1.302 330 G CA -0.549 44.625 45.100 0.123 0.000 1.002 330 G HN 1.065 nan 8.290 nan 0.000 0.519 331 W N -0.257 121.088 121.300 0.075 0.000 2.519 331 W HA -0.030 4.630 4.660 -0.000 0.000 0.266 331 W C 1.667 178.206 176.519 0.032 0.000 1.253 331 W CA 1.025 58.404 57.345 0.058 0.000 1.274 331 W CB 0.301 29.786 29.460 0.041 0.000 1.114 331 W HN 0.556 nan 8.180 nan 0.000 0.596 332 E N 0.836 121.013 120.200 -0.039 0.000 2.015 332 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 332 E C 1.633 178.126 176.600 -0.178 0.000 0.991 332 E CA 1.596 57.935 56.400 -0.101 0.000 0.802 332 E CB -0.988 28.720 29.700 0.013 0.000 0.759 332 E HN 0.328 nan 8.360 nan 0.000 0.447 333 D N 0.682 121.025 120.400 -0.095 0.000 2.123 333 D HA -0.120 4.520 4.640 -0.000 0.000 0.196 333 D C 1.899 178.099 176.300 -0.166 0.000 0.992 333 D CA 1.554 55.505 54.000 -0.082 0.000 0.833 333 D CB -0.459 40.343 40.800 0.003 0.000 0.954 333 D HN 0.155 nan 8.370 nan 0.000 0.455 334 T N 1.292 115.696 114.554 -0.251 0.000 2.624 334 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 334 T C 1.581 175.987 174.700 -0.489 0.000 1.041 334 T CA 1.710 63.590 62.100 -0.367 0.000 1.159 334 T CB -0.354 68.202 68.868 -0.520 0.000 0.863 334 T HN 0.247 nan 8.240 nan 0.000 0.434 335 D N 1.043 121.029 120.400 -0.691 0.000 2.078 335 D HA -0.111 4.529 4.640 -0.000 0.000 0.193 335 D C 2.437 178.580 176.300 -0.261 0.000 0.990 335 D CA 1.501 55.191 54.000 -0.516 0.000 0.827 335 D CB -0.233 40.274 40.800 -0.489 0.000 0.975 335 D HN 0.352 nan 8.370 nan 0.000 0.451 336 A N 1.090 123.788 122.820 -0.203 0.000 1.873 336 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 336 A C 2.417 179.943 177.584 -0.097 0.000 1.193 336 A CA 1.808 53.775 52.037 -0.117 0.000 0.629 336 A CB -1.147 17.800 19.000 -0.088 0.000 0.826 336 A HN 0.403 nan 8.150 nan 0.000 0.447 337 L N -0.266 120.894 121.223 -0.104 0.000 1.978 337 L HA -0.214 4.126 4.340 -0.000 0.000 0.218 337 L C 2.471 179.307 176.870 -0.057 0.000 1.075 337 L CA 2.130 56.936 54.840 -0.056 0.000 0.767 337 L CB -0.441 41.589 42.059 -0.049 0.000 0.890 337 L HN 0.458 nan 8.230 nan 0.000 0.434 338 L N -1.059 120.098 121.223 -0.111 0.000 2.079 338 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 338 L C 2.787 179.614 176.870 -0.071 0.000 1.081 338 L CA 1.434 56.214 54.840 -0.101 0.000 0.752 338 L CB -0.541 41.434 42.059 -0.140 0.000 0.896 338 L HN 0.299 nan 8.230 nan 0.000 0.433 339 R N -0.401 120.054 120.500 -0.075 0.000 2.073 339 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 339 R C 2.318 178.598 176.300 -0.035 0.000 1.134 339 R CA 1.433 57.502 56.100 -0.052 0.000 0.952 339 R CB -0.391 29.877 30.300 -0.054 0.000 0.850 339 R HN 0.501 nan 8.270 nan 0.000 0.433 340 Q N 0.695 120.477 119.800 -0.031 0.000 2.045 340 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 340 Q C 2.360 178.357 176.000 -0.005 0.000 0.991 340 Q CA 1.549 57.342 55.803 -0.016 0.000 0.851 340 Q CB -0.316 28.415 28.738 -0.012 0.000 0.911 340 Q HN 0.333 nan 8.270 nan 0.000 0.418 341 L N 0.378 121.604 121.223 0.003 0.000 2.013 341 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 341 L C 2.594 179.461 176.870 -0.006 0.000 1.073 341 L CA 1.246 56.093 54.840 0.012 0.000 0.753 341 L CB -0.749 41.312 42.059 0.003 0.000 0.890 341 L HN 0.259 nan 8.230 nan 0.000 0.432 342 A N 0.166 122.974 122.820 -0.019 0.000 1.892 342 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 342 A C 2.089 179.665 177.584 -0.013 0.000 1.188 342 A CA 2.245 54.270 52.037 -0.020 0.000 0.631 342 A CB -0.647 18.338 19.000 -0.024 0.000 0.822 342 A HN 0.501 nan 8.150 nan 0.000 0.447 343 N N 0.277 118.970 118.700 -0.012 0.000 2.142 343 N HA -0.081 4.659 4.740 -0.000 0.000 0.186 343 N C 1.896 177.403 175.510 -0.005 0.000 1.023 343 N CA 1.531 54.575 53.050 -0.009 0.000 0.852 343 N CB -0.676 37.805 38.487 -0.010 0.000 0.998 343 N HN 0.466 nan 8.380 nan 0.000 0.424 344 A N 0.744 123.563 122.820 -0.002 0.000 2.024 344 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 344 A C 2.346 179.932 177.584 0.003 0.000 1.164 344 A CA 1.181 53.220 52.037 0.003 0.000 0.643 344 A CB -0.486 18.521 19.000 0.012 0.000 0.806 344 A HN 0.139 nan 8.150 nan 0.000 0.451 345 V N -0.700 119.214 119.914 -0.001 0.000 2.788 345 V HA -0.108 4.012 4.120 -0.000 0.000 0.251 345 V C 2.299 178.390 176.094 -0.005 0.000 1.068 345 V CA 1.763 64.061 62.300 -0.004 0.000 1.090 345 V CB -0.393 31.424 31.823 -0.009 0.000 0.710 345 V HN 0.492 nan 8.190 nan 0.000 0.467 346 K N 0.303 120.700 120.400 -0.005 0.000 2.076 346 K HA 0.023 4.343 4.320 -0.000 0.000 0.204 346 K C 2.355 178.952 176.600 -0.004 0.000 1.051 346 K CA 1.188 57.472 56.287 -0.005 0.000 0.949 346 K CB -0.271 32.225 32.500 -0.006 0.000 0.726 346 K HN 0.421 nan 8.250 nan 0.000 0.443 347 A N 1.869 124.687 122.820 -0.003 0.000 1.849 347 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 347 A C 2.100 179.683 177.584 -0.001 0.000 1.202 347 A CA 1.812 53.847 52.037 -0.002 0.000 0.629 347 A CB -0.738 18.262 19.000 -0.001 0.000 0.834 347 A HN 0.267 nan 8.150 nan 0.000 0.447 348 R N -0.624 119.877 120.500 0.000 0.000 2.133 348 R HA -0.223 4.117 4.340 -0.000 0.000 0.247 348 R C 2.364 178.664 176.300 -0.000 0.000 1.151 348 R CA 1.876 57.977 56.100 0.001 0.000 0.971 348 R CB -0.306 29.996 30.300 0.003 0.000 0.866 348 R HN 0.538 nan 8.270 nan 0.000 0.447 349 R N -0.538 119.961 120.500 -0.002 0.000 2.153 349 R HA -0.144 4.196 4.340 -0.000 0.000 0.252 349 R C 0.719 177.018 176.300 -0.002 0.000 1.158 349 R CA 1.522 57.620 56.100 -0.003 0.000 0.975 349 R CB -0.199 30.099 30.300 -0.004 0.000 0.871 349 R HN 0.560 nan 8.270 nan 0.000 0.450 350 G N 0.000 108.799 108.800 -0.001 0.000 5.446 350 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 350 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 350 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 350 G HN 0.000 nan 8.290 nan 0.000 0.925