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 3a9l_1_A DATA FIRST_RESID 4 DATA SEQUENCE TDTYPNIEAL ENAETVGVAY NIEVKRQNPS MIYFSPHAGG IEVGTTELIY DATA SEQUENCE RVVELTGGSL YLFQGLLPSG NSRLHVTSTH FDEPMAVCML SKHTDAVSFH DATA SEQUENCE GYKDDYNKNT LVGGLNTELR NLIVSKLNSK GIAAEVATDR FTATDPDNIV DATA SEQUENCE NRCASGKGVQ LEISSAQRRA FFQNNDWSKA NRGNVTQEFL DYAEAIKEAE DATA SEQUENCE AEYYGLE 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.729 174.700 0.048 0.000 1.109 4 T CA 0.000 62.122 62.100 0.036 0.000 1.349 4 T CB 0.000 68.889 68.868 0.035 0.000 0.612 5 D N 1.576 122.029 120.400 0.088 0.000 2.368 5 D HA 0.257 4.890 4.640 -0.012 0.000 0.240 5 D C 1.262 177.572 176.300 0.018 0.000 1.169 5 D CA 0.181 54.245 54.000 0.106 0.000 0.906 5 D CB 1.074 41.972 40.800 0.163 0.000 1.187 5 D HN 0.506 nan 8.370 nan 0.000 0.435 6 T N 0.336 114.855 114.554 -0.058 0.000 2.735 6 T HA -0.083 4.260 4.350 -0.012 0.000 0.256 6 T C 0.326 174.839 174.700 -0.312 0.000 1.042 6 T CA 1.001 62.936 62.100 -0.274 0.000 1.147 6 T CB -0.235 68.328 68.868 -0.508 0.000 0.865 6 T HN 0.315 nan 8.240 nan 0.000 0.421 7 Y N 1.489 121.826 120.300 0.063 0.000 2.320 7 Y HA 0.311 4.853 4.550 -0.013 0.000 0.334 7 Y C -1.560 174.373 175.900 0.055 0.000 1.055 7 Y CA -2.885 55.240 58.100 0.043 0.000 1.143 7 Y CB 0.639 39.111 38.460 0.020 0.000 1.193 7 Y HN 0.039 nan 8.280 nan 0.000 0.477 8 P HA -0.059 nan 4.420 nan 0.000 0.229 8 P C -0.859 176.506 177.300 0.109 0.000 1.160 8 P CA 1.093 64.275 63.100 0.137 0.000 0.777 8 P CB 0.384 32.126 31.700 0.069 0.000 0.814 9 N N -2.881 115.868 118.700 0.082 0.000 3.339 9 N HA 0.128 4.861 4.740 -0.012 0.000 0.275 9 N C 0.226 175.679 175.510 -0.095 0.000 1.514 9 N CA -0.765 52.277 53.050 -0.014 0.000 0.879 9 N CB -0.276 38.175 38.487 -0.061 0.000 1.557 9 N HN -0.430 nan 8.380 nan 0.000 0.524 10 I N -0.088 120.337 120.570 -0.241 0.000 2.617 10 I HA -0.004 4.158 4.170 -0.012 0.000 0.256 10 I C 1.365 177.326 176.117 -0.259 0.000 1.167 10 I CA 1.027 62.113 61.300 -0.357 0.000 1.469 10 I CB -1.062 36.567 38.000 -0.618 0.000 1.098 10 I HN 0.621 nan 8.210 nan 0.000 0.436 11 E N 1.724 121.818 120.200 -0.176 0.000 2.023 11 E HA -0.190 4.153 4.350 -0.012 0.000 0.196 11 E C 2.402 178.933 176.600 -0.115 0.000 1.003 11 E CA 1.881 58.212 56.400 -0.116 0.000 0.809 11 E CB -0.456 29.198 29.700 -0.076 0.000 0.755 11 E HN 0.430 nan 8.360 nan 0.000 0.449 12 A N 0.829 123.602 122.820 -0.079 0.000 1.917 12 A HA -0.231 4.082 4.320 -0.012 0.000 0.219 12 A C 2.277 179.702 177.584 -0.264 0.000 1.182 12 A CA 1.731 53.754 52.037 -0.024 0.000 0.633 12 A CB -0.907 18.172 19.000 0.132 0.000 0.819 12 A HN 0.309 nan 8.150 nan 0.000 0.448 13 L N -0.637 120.252 121.223 -0.557 0.000 1.994 13 L HA -0.208 4.125 4.340 -0.012 0.000 0.208 13 L C 2.554 179.041 176.870 -0.639 0.000 1.071 13 L CA 2.178 56.292 54.840 -1.210 0.000 0.745 13 L CB -0.415 41.207 42.059 -0.729 0.000 0.892 13 L HN 0.495 nan 8.230 nan 0.000 0.431 14 E N -0.293 119.700 120.200 -0.344 0.000 2.110 14 E HA -0.218 4.125 4.350 -0.012 0.000 0.193 14 E C 1.851 178.426 176.600 -0.041 0.000 0.988 14 E CA 1.070 57.395 56.400 -0.126 0.000 0.804 14 E CB -0.141 29.534 29.700 -0.043 0.000 0.745 14 E HN 0.533 nan 8.360 nan 0.000 0.458 15 N N 0.377 119.029 118.700 -0.080 0.000 2.205 15 N HA -0.133 4.600 4.740 -0.012 0.000 0.186 15 N C 1.394 176.904 175.510 0.001 0.000 1.015 15 N CA 1.335 54.372 53.050 -0.022 0.000 0.862 15 N CB -0.033 38.446 38.487 -0.014 0.000 0.986 15 N HN 0.153 nan 8.380 nan 0.000 0.429 16 A N -0.060 122.737 122.820 -0.038 0.000 2.035 16 A HA 0.119 4.432 4.320 -0.012 0.000 0.208 16 A C 0.759 178.385 177.584 0.071 0.000 1.206 16 A CA 0.280 52.347 52.037 0.049 0.000 0.773 16 A CB 0.309 19.410 19.000 0.169 0.000 0.878 16 A HN 0.013 nan 8.150 nan 0.000 0.469 17 E N 0.246 120.468 120.200 0.037 0.000 2.250 17 E HA 0.415 4.757 4.350 -0.012 0.000 0.269 17 E C -0.972 175.747 176.600 0.197 0.000 1.018 17 E CA -0.166 56.322 56.400 0.146 0.000 0.873 17 E CB 0.968 30.776 29.700 0.180 0.000 1.134 17 E HN 0.052 nan 8.360 nan 0.000 0.403 18 T N 0.923 115.567 114.554 0.149 0.000 2.749 18 T HA 0.191 4.534 4.350 -0.012 0.000 0.287 18 T C -0.025 174.602 174.700 -0.122 0.000 0.970 18 T CA -0.407 61.719 62.100 0.042 0.000 0.980 18 T CB 1.076 69.950 68.868 0.010 0.000 0.924 18 T HN 0.192 nan 8.240 nan 0.000 0.456 19 V N 4.186 123.933 119.914 -0.279 0.000 2.740 19 V HA 0.449 4.561 4.120 -0.012 0.000 0.303 19 V C 1.377 177.212 176.094 -0.431 0.000 1.054 19 V CA 1.675 63.528 62.300 -0.744 0.000 1.106 19 V CB 0.484 31.939 31.823 -0.613 0.000 0.957 19 V HN 1.190 nan 8.190 nan 0.000 0.486 20 G N 3.804 112.323 108.800 -0.469 0.000 2.184 20 G HA2 -0.236 3.717 3.960 -0.012 0.000 0.264 20 G HA3 -0.236 3.717 3.960 -0.012 0.000 0.264 20 G C 0.408 175.205 174.900 -0.173 0.000 0.975 20 G CA 0.670 45.616 45.100 -0.258 0.000 0.642 20 G HN 1.046 nan 8.290 nan 0.000 0.536 21 V N -0.430 119.385 119.914 -0.164 0.000 2.840 21 V HA 0.509 4.621 4.120 -0.012 0.000 0.234 21 V C 2.720 178.788 176.094 -0.044 0.000 1.159 21 V CA 1.957 64.209 62.300 -0.081 0.000 1.194 21 V CB -0.234 31.563 31.823 -0.043 0.000 0.971 21 V HN 0.729 nan 8.190 nan 0.000 0.494 22 A N -0.397 122.423 122.820 0.000 0.000 2.030 22 A HA 0.282 4.595 4.320 -0.012 0.000 0.215 22 A C 0.711 178.373 177.584 0.131 0.000 1.164 22 A CA 1.042 53.137 52.037 0.097 0.000 0.697 22 A CB -0.037 19.079 19.000 0.194 0.000 0.827 22 A HN 0.763 nan 8.150 nan 0.000 0.457 23 Y N -1.348 118.889 120.300 -0.105 0.000 2.581 23 Y HA 0.633 5.176 4.550 -0.011 0.000 0.337 23 Y C -1.287 174.462 175.900 -0.251 0.000 1.108 23 Y CA -1.803 56.155 58.100 -0.237 0.000 1.033 23 Y CB 0.579 38.809 38.460 -0.384 0.000 1.318 23 Y HN 0.158 nan 8.280 nan 0.000 0.459 24 N N 1.657 120.175 118.700 -0.303 0.000 2.405 24 N HA 0.694 5.427 4.740 -0.012 0.000 0.285 24 N C -1.882 173.509 175.510 -0.199 0.000 1.262 24 N CA -0.849 52.024 53.050 -0.296 0.000 0.773 24 N CB 2.275 40.635 38.487 -0.212 0.000 1.490 24 N HN 0.814 nan 8.380 nan 0.000 0.486 25 I N -0.485 120.020 120.570 -0.108 0.000 2.509 25 I HA 0.403 4.566 4.170 -0.012 0.000 0.293 25 I C -0.515 175.550 176.117 -0.087 0.000 1.020 25 I CA -0.712 60.541 61.300 -0.078 0.000 1.088 25 I CB 1.986 40.045 38.000 0.098 0.000 1.267 25 I HN 0.422 nan 8.210 nan 0.000 0.430 26 E N 5.141 125.249 120.200 -0.153 0.000 2.248 26 E HA 0.703 5.045 4.350 -0.012 0.000 0.267 26 E C -1.484 175.067 176.600 -0.082 0.000 0.877 26 E CA -0.788 55.563 56.400 -0.082 0.000 0.759 26 E CB 3.425 33.106 29.700 -0.032 0.000 1.182 26 E HN 0.243 nan 8.360 nan 0.000 0.418 27 V N 2.443 122.366 119.914 0.015 0.000 2.733 27 V HA 0.398 4.511 4.120 -0.012 0.000 0.306 27 V C -0.682 175.453 176.094 0.069 0.000 1.084 27 V CA -0.866 61.493 62.300 0.100 0.000 0.905 27 V CB 2.178 34.104 31.823 0.172 0.000 1.010 27 V HN 0.564 nan 8.190 nan 0.000 0.424 28 K N 3.816 124.264 120.400 0.080 0.000 2.640 28 K HA 0.494 4.807 4.320 -0.012 0.000 0.245 28 K C -0.692 175.967 176.600 0.098 0.000 0.962 28 K CA -0.684 55.639 56.287 0.061 0.000 0.896 28 K CB 1.480 33.988 32.500 0.014 0.000 1.147 28 K HN 0.728 nan 8.250 nan 0.000 0.445 29 R N 3.579 124.144 120.500 0.109 0.000 2.202 29 R HA 0.091 4.423 4.340 -0.012 0.000 0.334 29 R C 0.061 176.422 176.300 0.101 0.000 1.036 29 R CA 0.174 56.363 56.100 0.149 0.000 0.878 29 R CB 0.616 30.997 30.300 0.134 0.000 1.067 29 R HN 0.817 nan 8.270 nan 0.000 0.457 30 Q N 2.230 122.101 119.800 0.118 0.000 1.930 30 Q HA 0.192 4.525 4.340 -0.012 0.000 0.190 30 Q C -0.960 175.083 176.000 0.071 0.000 0.766 30 Q CA -0.535 55.311 55.803 0.072 0.000 0.931 30 Q CB 0.563 29.335 28.738 0.057 0.000 1.227 30 Q HN 0.382 nan 8.270 nan 0.000 0.417 31 N N 0.937 119.701 118.700 0.106 0.000 2.369 31 N HA 0.230 4.963 4.740 -0.012 0.000 0.287 31 N C -2.398 173.137 175.510 0.042 0.000 1.067 31 N CA -1.454 51.644 53.050 0.080 0.000 0.888 31 N CB 2.413 40.967 38.487 0.110 0.000 1.616 31 N HN -0.158 nan 8.380 nan 0.000 0.482 32 P HA 0.037 nan 4.420 nan 0.000 0.221 32 P C 0.684 177.960 177.300 -0.040 0.000 1.150 32 P CA 0.912 63.956 63.100 -0.093 0.000 0.800 32 P CB 0.669 32.325 31.700 -0.073 0.000 0.787 33 S N -1.442 114.273 115.700 0.024 0.000 2.502 33 S HA 0.214 4.677 4.470 -0.012 0.000 0.228 33 S C 0.835 175.553 174.600 0.196 0.000 1.061 33 S CA 0.166 58.403 58.200 0.062 0.000 0.935 33 S CB -0.037 63.067 63.200 -0.160 0.000 0.809 33 S HN 0.091 nan 8.310 nan 0.000 0.510 34 M N 1.203 120.910 119.600 0.178 0.000 2.386 34 M HA 0.595 5.068 4.480 -0.012 0.000 0.293 34 M C -2.015 174.208 176.300 -0.128 0.000 1.120 34 M CA -0.789 54.540 55.300 0.048 0.000 0.909 34 M CB 1.834 34.466 32.600 0.054 0.000 1.661 34 M HN 0.161 nan 8.290 nan 0.000 0.452 35 I N 4.337 124.701 120.570 -0.343 0.000 2.534 35 I HA 0.516 4.679 4.170 -0.012 0.000 0.288 35 I C -1.975 174.037 176.117 -0.175 0.000 1.077 35 I CA -0.570 60.510 61.300 -0.367 0.000 1.051 35 I CB 1.320 38.874 38.000 -0.743 0.000 1.234 35 I HN 0.731 nan 8.210 nan 0.000 0.425 36 Y N 8.063 128.511 120.300 0.246 0.000 2.341 36 Y HA 0.635 5.179 4.550 -0.012 0.000 0.337 36 Y C -0.295 175.877 175.900 0.454 0.000 1.014 36 Y CA -0.567 57.770 58.100 0.395 0.000 1.111 36 Y CB 1.431 40.102 38.460 0.351 0.000 1.194 36 Y HN 0.493 nan 8.280 nan 0.000 0.462 37 F N -0.391 119.820 119.950 0.435 0.000 2.713 37 F HA 0.773 5.294 4.527 -0.011 0.000 0.311 37 F C -1.314 174.637 175.800 0.251 0.000 1.141 37 F CA -1.133 57.051 58.000 0.307 0.000 0.939 37 F CB 1.629 40.782 39.000 0.256 0.000 1.325 37 F HN 0.274 nan 8.300 nan 0.000 0.453 38 S N 1.482 117.275 115.700 0.155 0.000 2.575 38 S HA 0.605 5.067 4.470 -0.012 0.000 0.278 38 S C -2.557 172.034 174.600 -0.016 0.000 1.139 38 S CA -1.381 56.714 58.200 -0.174 0.000 0.954 38 S CB 2.144 65.262 63.200 -0.137 0.000 1.054 38 S HN 0.585 nan 8.310 nan 0.000 0.483 39 P HA 0.139 nan 4.420 nan 0.000 0.240 39 P C -0.215 176.997 177.300 -0.146 0.000 1.190 39 P CA 0.559 63.258 63.100 -0.670 0.000 0.781 39 P CB -0.288 30.327 31.700 -1.808 0.000 0.931 40 H N -0.840 118.200 119.070 -0.049 0.000 2.534 40 H HA 0.561 5.109 4.556 -0.013 0.000 0.250 40 H C 0.568 175.927 175.328 0.052 0.000 1.256 40 H CA -0.853 55.240 56.048 0.076 0.000 1.000 40 H CB 0.564 30.393 29.762 0.113 0.000 1.801 40 H HN 0.078 nan 8.280 nan 0.000 0.569 41 A N 0.410 123.325 122.820 0.158 0.000 2.301 41 A HA 0.742 5.055 4.320 -0.012 0.000 0.287 41 A C 1.294 178.894 177.584 0.026 0.000 1.274 41 A CA 0.166 52.239 52.037 0.061 0.000 0.865 41 A CB -0.256 18.770 19.000 0.043 0.000 1.324 41 A HN 0.605 nan 8.150 nan 0.000 0.508 42 G N -0.842 107.932 108.800 -0.044 0.000 2.583 42 G HA2 -0.044 3.909 3.960 -0.012 0.000 0.292 42 G HA3 -0.044 3.909 3.960 -0.012 0.000 0.292 42 G C 1.249 176.080 174.900 -0.115 0.000 1.203 42 G CA 0.903 45.950 45.100 -0.087 0.000 0.987 42 G HN 1.972 nan 8.290 nan 0.000 0.554 43 G N -0.222 108.514 108.800 -0.107 0.000 2.534 43 G HA2 0.254 4.206 3.960 -0.012 0.000 0.217 43 G HA3 0.254 4.206 3.960 -0.012 0.000 0.217 43 G C 1.795 176.636 174.900 -0.099 0.000 1.128 43 G CA 1.345 46.361 45.100 -0.141 0.000 0.784 43 G HN 0.781 nan 8.290 nan 0.000 0.542 44 I N -0.004 120.565 120.570 -0.002 0.000 2.099 44 I HA -0.057 4.106 4.170 -0.012 0.000 0.239 44 I C 0.901 177.026 176.117 0.013 0.000 1.066 44 I CA 1.137 62.475 61.300 0.063 0.000 1.324 44 I CB -0.063 38.057 38.000 0.200 0.000 1.037 44 I HN 0.067 nan 8.210 nan 0.000 0.401 45 E N 0.661 120.868 120.200 0.011 0.000 2.331 45 E HA 0.322 4.664 4.350 -0.012 0.000 0.243 45 E C -1.029 175.481 176.600 -0.150 0.000 0.925 45 E CA -0.386 55.989 56.400 -0.042 0.000 0.760 45 E CB 1.856 31.610 29.700 0.090 0.000 1.254 45 E HN -0.061 nan 8.360 nan 0.000 0.419 46 V N 2.302 121.964 119.914 -0.421 0.000 2.599 46 V HA 0.218 4.330 4.120 -0.012 0.000 0.300 46 V C 1.458 177.444 176.094 -0.180 0.000 1.034 46 V CA 1.660 63.641 62.300 -0.532 0.000 1.115 46 V CB 0.700 31.779 31.823 -1.241 0.000 0.934 46 V HN 1.062 nan 8.190 nan 0.000 0.485 47 G N 3.780 112.606 108.800 0.044 0.000 2.238 47 G HA2 -0.301 3.651 3.960 -0.012 0.000 0.217 47 G HA3 -0.301 3.651 3.960 -0.012 0.000 0.217 47 G C 0.943 175.962 174.900 0.198 0.000 0.996 47 G CA 0.746 46.052 45.100 0.344 0.000 0.632 47 G HN 0.935 nan 8.290 nan 0.000 0.503 48 T N -1.266 113.338 114.554 0.083 0.000 2.746 48 T HA -0.078 4.264 4.350 -0.012 0.000 0.267 48 T C 2.203 176.878 174.700 -0.043 0.000 1.039 48 T CA 2.563 64.678 62.100 0.026 0.000 1.142 48 T CB -0.868 68.013 68.868 0.021 0.000 0.866 48 T HN 0.322 nan 8.240 nan 0.000 0.444 49 T N 2.114 116.636 114.554 -0.053 0.000 2.665 49 T HA -0.115 4.228 4.350 -0.012 0.000 0.268 49 T C 1.972 176.552 174.700 -0.200 0.000 1.035 49 T CA 1.937 63.963 62.100 -0.124 0.000 1.151 49 T CB -0.412 68.319 68.868 -0.228 0.000 0.862 49 T HN 0.526 nan 8.240 nan 0.000 0.438 50 E N 0.569 120.681 120.200 -0.146 0.000 2.112 50 E HA 0.065 4.408 4.350 -0.012 0.000 0.190 50 E C 1.954 178.645 176.600 0.151 0.000 0.979 50 E CA 0.255 56.588 56.400 -0.111 0.000 0.814 50 E CB -0.377 29.267 29.700 -0.094 0.000 0.762 50 E HN 0.253 nan 8.360 nan 0.000 0.460 51 L N 0.426 121.707 121.223 0.098 0.000 2.093 51 L HA -0.039 4.293 4.340 -0.012 0.000 0.208 51 L C 1.859 178.505 176.870 -0.374 0.000 1.085 51 L CA 1.467 56.203 54.840 -0.175 0.000 0.755 51 L CB -0.202 41.597 42.059 -0.433 0.000 0.904 51 L HN 0.122 nan 8.230 nan 0.000 0.435 52 I N -1.725 118.637 120.570 -0.347 0.000 2.315 52 I HA -0.306 3.857 4.170 -0.012 0.000 0.248 52 I C 2.104 178.202 176.117 -0.031 0.000 1.117 52 I CA 0.971 62.071 61.300 -0.333 0.000 1.404 52 I CB -0.317 37.594 38.000 -0.148 0.000 1.071 52 I HN 0.234 nan 8.210 nan 0.000 0.419 53 Y N 0.662 120.891 120.300 -0.118 0.000 2.128 53 Y HA -0.307 4.236 4.550 -0.013 0.000 0.284 53 Y C 2.768 178.634 175.900 -0.056 0.000 1.154 53 Y CA 1.589 59.659 58.100 -0.050 0.000 1.149 53 Y CB -0.688 37.764 38.460 -0.013 0.000 0.976 53 Y HN 0.062 nan 8.280 nan 0.000 0.505 54 R N 0.157 120.731 120.500 0.124 0.000 2.075 54 R HA -0.091 4.241 4.340 -0.012 0.000 0.232 54 R C 2.136 178.357 176.300 -0.131 0.000 1.126 54 R CA 1.463 57.575 56.100 0.020 0.000 0.963 54 R CB -0.998 29.320 30.300 0.030 0.000 0.858 54 R HN 0.185 nan 8.270 nan 0.000 0.435 55 V N -0.300 119.457 119.914 -0.262 0.000 2.407 55 V HA -0.202 3.911 4.120 -0.012 0.000 0.248 55 V C 2.232 178.162 176.094 -0.273 0.000 1.055 55 V CA 1.713 63.790 62.300 -0.372 0.000 1.049 55 V CB -0.330 31.099 31.823 -0.656 0.000 0.662 55 V HN 0.163 nan 8.190 nan 0.000 0.455 56 V N -0.279 119.542 119.914 -0.156 0.000 2.379 56 V HA -0.223 3.890 4.120 -0.012 0.000 0.245 56 V C 2.378 178.464 176.094 -0.014 0.000 1.044 56 V CA 1.910 64.201 62.300 -0.015 0.000 1.036 56 V CB -0.526 31.301 31.823 0.007 0.000 0.664 56 V HN 0.587 nan 8.190 nan 0.000 0.453 57 E N 0.037 120.215 120.200 -0.036 0.000 2.110 57 E HA -0.163 4.180 4.350 -0.012 0.000 0.193 57 E C 2.161 178.754 176.600 -0.011 0.000 0.988 57 E CA 1.124 57.514 56.400 -0.017 0.000 0.804 57 E CB -0.153 29.546 29.700 -0.001 0.000 0.745 57 E HN 0.497 nan 8.360 nan 0.000 0.458 58 L N 0.295 121.499 121.223 -0.031 0.000 2.217 58 L HA -0.095 4.238 4.340 -0.012 0.000 0.211 58 L C 2.452 179.327 176.870 0.009 0.000 1.107 58 L CA 1.469 56.295 54.840 -0.023 0.000 0.783 58 L CB -0.357 41.668 42.059 -0.058 0.000 0.919 58 L HN 0.334 nan 8.230 nan 0.000 0.442 59 T N -5.489 109.084 114.554 0.030 0.000 2.999 59 T HA 0.228 4.571 4.350 -0.012 0.000 0.247 59 T C 1.499 176.265 174.700 0.111 0.000 1.012 59 T CA 0.530 62.692 62.100 0.103 0.000 1.048 59 T CB 0.679 69.677 68.868 0.216 0.000 1.020 59 T HN 0.309 nan 8.240 nan 0.000 0.478 60 G N 1.501 110.357 108.800 0.093 0.000 2.153 60 G HA2 -0.053 3.900 3.960 -0.012 0.000 0.252 60 G HA3 -0.053 3.900 3.960 -0.012 0.000 0.252 60 G C 0.485 175.462 174.900 0.128 0.000 0.994 60 G CA -0.008 45.143 45.100 0.084 0.000 0.698 60 G HN 1.018 nan 8.290 nan 0.000 0.521 61 G N -0.055 108.879 108.800 0.223 0.000 2.594 61 G HA2 0.508 4.461 3.960 -0.012 0.000 0.243 61 G HA3 0.508 4.461 3.960 -0.012 0.000 0.243 61 G C 0.622 175.641 174.900 0.199 0.000 1.229 61 G CA 0.701 45.961 45.100 0.268 0.000 0.843 61 G HN 0.826 nan 8.290 nan 0.000 0.578 62 S N -0.960 114.825 115.700 0.141 0.000 2.600 62 S HA 0.366 4.829 4.470 -0.012 0.000 0.265 62 S C 0.002 174.682 174.600 0.133 0.000 1.325 62 S CA -0.253 58.018 58.200 0.118 0.000 1.002 62 S CB 1.109 64.386 63.200 0.127 0.000 0.921 62 S HN 0.617 nan 8.310 nan 0.000 0.554 63 L N 1.870 123.173 121.223 0.133 0.000 2.401 63 L HA 0.744 5.077 4.340 -0.012 0.000 0.266 63 L C -1.776 175.236 176.870 0.236 0.000 0.991 63 L CA -0.815 54.133 54.840 0.180 0.000 0.818 63 L CB 1.675 43.780 42.059 0.077 0.000 1.321 63 L HN 0.770 nan 8.230 nan 0.000 0.413 64 Y N 4.701 125.109 120.300 0.181 0.000 2.479 64 Y HA 0.704 5.247 4.550 -0.011 0.000 0.338 64 Y C -2.061 173.997 175.900 0.263 0.000 1.055 64 Y CA -0.831 57.379 58.100 0.183 0.000 1.023 64 Y CB 1.737 40.265 38.460 0.113 0.000 1.287 64 Y HN 0.509 nan 8.280 nan 0.000 0.447 65 L N 7.329 128.304 121.223 -0.412 0.000 2.476 65 L HA 0.384 4.717 4.340 -0.012 0.000 0.269 65 L C -1.521 175.173 176.870 -0.293 0.000 0.965 65 L CA -0.704 54.031 54.840 -0.175 0.000 0.845 65 L CB 2.097 44.156 42.059 -0.001 0.000 1.259 65 L HN 0.672 nan 8.230 nan 0.000 0.403 66 F N 3.717 123.589 119.950 -0.129 0.000 2.371 66 F HA 0.387 4.908 4.527 -0.010 0.000 0.363 66 F C -0.017 175.856 175.800 0.121 0.000 1.122 66 F CA -0.015 58.042 58.000 0.095 0.000 1.129 66 F CB 0.769 40.029 39.000 0.435 0.000 1.173 66 F HN 0.425 nan 8.300 nan 0.000 0.489 67 Q N 4.554 124.224 119.800 -0.216 0.000 2.322 67 Q HA 0.410 4.742 4.340 -0.012 0.000 0.265 67 Q C 0.058 175.995 176.000 -0.105 0.000 0.985 67 Q CA -1.003 54.745 55.803 -0.091 0.000 0.849 67 Q CB 1.994 30.675 28.738 -0.095 0.000 1.274 67 Q HN 0.891 nan 8.270 nan 0.000 0.449 68 G N 2.008 110.818 108.800 0.017 0.000 2.406 68 G HA2 0.317 4.269 3.960 -0.012 0.000 0.251 68 G HA3 0.317 4.269 3.960 -0.012 0.000 0.251 68 G C 0.304 175.194 174.900 -0.016 0.000 1.271 68 G CA -0.217 44.906 45.100 0.039 0.000 0.859 68 G HN 0.650 nan 8.290 nan 0.000 0.540 69 L N 1.955 123.172 121.223 -0.010 0.000 2.858 69 L HA 0.277 4.610 4.340 -0.012 0.000 0.251 69 L C 0.537 177.391 176.870 -0.027 0.000 1.149 69 L CA -0.202 54.614 54.840 -0.040 0.000 0.955 69 L CB -0.042 41.980 42.059 -0.060 0.000 1.289 69 L HN 0.297 nan 8.230 nan 0.000 0.542 70 L N 1.298 122.521 121.223 0.000 0.000 2.439 70 L HA 0.115 4.447 4.340 -0.012 0.000 0.269 70 L C -1.080 175.781 176.870 -0.014 0.000 1.179 70 L CA -1.215 53.628 54.840 0.006 0.000 0.828 70 L CB 0.225 42.305 42.059 0.034 0.000 1.106 70 L HN -0.173 nan 8.230 nan 0.000 0.467 71 P HA -0.072 nan 4.420 nan 0.000 0.222 71 P C -0.354 176.937 177.300 -0.015 0.000 1.147 71 P CA 0.735 63.822 63.100 -0.023 0.000 0.790 71 P CB 0.255 31.945 31.700 -0.016 0.000 0.780 72 S N -3.963 111.737 115.700 0.000 0.000 2.547 72 S HA 0.548 5.011 4.470 -0.012 0.000 0.270 72 S C 0.311 174.924 174.600 0.022 0.000 1.150 72 S CA -0.197 58.008 58.200 0.009 0.000 0.850 72 S CB 1.023 64.232 63.200 0.015 0.000 1.118 72 S HN 0.271 nan 8.310 nan 0.000 0.461 73 G N 1.858 110.674 108.800 0.027 0.000 2.225 73 G HA2 -0.238 3.715 3.960 -0.012 0.000 0.264 73 G HA3 -0.238 3.715 3.960 -0.012 0.000 0.264 73 G C 0.408 175.342 174.900 0.057 0.000 1.060 73 G CA 0.190 45.313 45.100 0.039 0.000 0.833 73 G HN 0.761 nan 8.290 nan 0.000 0.498 74 N N 0.314 119.045 118.700 0.051 0.000 2.550 74 N HA -0.073 4.660 4.740 -0.012 0.000 0.186 74 N C 2.439 178.015 175.510 0.109 0.000 1.110 74 N CA 1.158 54.257 53.050 0.083 0.000 0.912 74 N CB 0.005 38.525 38.487 0.054 0.000 0.968 74 N HN 0.769 nan 8.380 nan 0.000 0.448 75 S N 1.586 117.330 115.700 0.074 0.000 2.442 75 S HA -0.181 4.282 4.470 -0.012 0.000 0.236 75 S C 1.827 176.496 174.600 0.115 0.000 1.007 75 S CA 0.537 58.779 58.200 0.069 0.000 0.965 75 S CB -0.304 62.905 63.200 0.014 0.000 0.773 75 S HN 0.492 nan 8.310 nan 0.000 0.504 76 R N 1.276 121.845 120.500 0.116 0.000 2.237 76 R HA 0.164 4.497 4.340 -0.012 0.000 0.219 76 R C 1.535 177.997 176.300 0.270 0.000 1.080 76 R CA 1.013 57.187 56.100 0.124 0.000 0.995 76 R CB -0.691 29.660 30.300 0.086 0.000 0.875 76 R HN 0.447 nan 8.270 nan 0.000 0.462 77 L N 0.922 122.322 121.223 0.295 0.000 2.611 77 L HA 0.153 4.486 4.340 -0.012 0.000 0.229 77 L C 0.798 177.880 176.870 0.354 0.000 1.137 77 L CA -0.300 54.763 54.840 0.372 0.000 0.901 77 L CB -0.315 41.955 42.059 0.351 0.000 1.098 77 L HN 0.287 nan 8.230 nan 0.000 0.456 78 H N 1.409 120.575 119.070 0.160 0.000 2.800 78 H HA 0.259 4.808 4.556 -0.010 0.000 0.291 78 H C -1.163 174.219 175.328 0.090 0.000 1.076 78 H CA -0.092 55.966 56.048 0.016 0.000 1.452 78 H CB 1.162 30.849 29.762 -0.125 0.000 1.461 78 H HN -0.175 nan 8.280 nan 0.000 0.488 79 V N 6.100 125.899 119.914 -0.191 0.000 2.350 79 V HA 0.012 4.125 4.120 -0.012 0.000 0.285 79 V C 0.876 176.927 176.094 -0.072 0.000 1.014 79 V CA -0.701 61.585 62.300 -0.025 0.000 0.831 79 V CB 1.398 33.299 31.823 0.130 0.000 1.000 79 V HN 0.870 nan 8.190 nan 0.000 0.433 80 T N 3.679 118.126 114.554 -0.179 0.000 2.934 80 T HA -0.048 4.295 4.350 -0.012 0.000 0.321 80 T C 1.568 176.354 174.700 0.144 0.000 1.080 80 T CA 0.821 62.909 62.100 -0.019 0.000 1.132 80 T CB 0.584 69.433 68.868 -0.032 0.000 1.039 80 T HN 0.874 nan 8.240 nan 0.000 0.543 81 S N 2.371 118.176 115.700 0.174 0.000 2.400 81 S HA -0.149 4.313 4.470 -0.012 0.000 0.232 81 S C 2.325 177.024 174.600 0.164 0.000 1.025 81 S CA 1.689 59.974 58.200 0.141 0.000 0.993 81 S CB -0.640 62.591 63.200 0.052 0.000 0.808 81 S HN 1.008 nan 8.310 nan 0.000 0.478 82 T N -0.622 113.997 114.554 0.108 0.000 3.051 82 T HA -0.067 4.276 4.350 -0.012 0.000 0.269 82 T C 1.040 175.953 174.700 0.355 0.000 1.127 82 T CA 1.058 63.259 62.100 0.168 0.000 1.107 82 T CB -0.491 68.449 68.868 0.119 0.000 0.898 82 T HN 0.688 nan 8.240 nan 0.000 0.517 83 H N -1.512 117.630 119.070 0.120 0.000 2.893 83 H HA 0.341 4.894 4.556 -0.006 0.000 0.270 83 H C -0.539 174.835 175.328 0.077 0.000 1.095 83 H CA -0.912 55.185 56.048 0.082 0.000 1.186 83 H CB 0.447 30.253 29.762 0.072 0.000 1.562 83 H HN 0.347 nan 8.280 nan 0.000 0.536 84 F N 3.940 123.950 119.950 0.101 0.000 2.421 84 F HA 0.085 4.608 4.527 -0.006 0.000 0.358 84 F C 0.342 176.127 175.800 -0.025 0.000 1.115 84 F CA -0.588 57.417 58.000 0.008 0.000 1.160 84 F CB 0.653 39.655 39.000 0.003 0.000 1.123 84 F HN 0.108 nan 8.300 nan 0.000 0.508 85 D N 3.727 123.827 120.400 -0.500 0.000 2.620 85 D HA -0.004 4.629 4.640 -0.012 0.000 0.260 85 D C -0.047 175.997 176.300 -0.426 0.000 1.367 85 D CA -0.196 53.614 54.000 -0.316 0.000 0.805 85 D CB -0.375 40.319 40.800 -0.176 0.000 1.096 85 D HN 0.402 nan 8.370 nan 0.000 0.488 86 E N 2.654 122.384 120.200 -0.784 0.000 2.585 86 E HA -0.033 4.309 4.350 -0.012 0.000 0.252 86 E C -1.301 175.196 176.600 -0.172 0.000 0.981 86 E CA -0.916 55.215 56.400 -0.447 0.000 0.943 86 E CB 1.405 30.868 29.700 -0.394 0.000 0.923 86 E HN 0.067 nan 8.360 nan 0.000 0.486 87 P HA -0.162 nan 4.420 nan 0.000 0.218 87 P C 1.421 178.709 177.300 -0.019 0.000 1.149 87 P CA 1.273 64.342 63.100 -0.051 0.000 0.817 87 P CB 0.099 31.783 31.700 -0.025 0.000 0.785 88 M N -0.630 118.999 119.600 0.049 0.000 2.156 88 M HA -0.061 4.412 4.480 -0.012 0.000 0.264 88 M C 2.392 178.670 176.300 -0.037 0.000 1.067 88 M CA 1.694 57.045 55.300 0.085 0.000 1.131 88 M CB -0.904 31.826 32.600 0.216 0.000 1.368 88 M HN -0.095 nan 8.290 nan 0.000 0.416 89 A N 0.440 123.133 122.820 -0.212 0.000 1.873 89 A HA -0.162 4.151 4.320 -0.012 0.000 0.218 89 A C 2.204 179.557 177.584 -0.384 0.000 1.193 89 A CA 2.189 53.815 52.037 -0.684 0.000 0.629 89 A CB -1.211 17.448 19.000 -0.568 0.000 0.826 89 A HN 0.309 nan 8.150 nan 0.000 0.447 90 V N -1.147 118.646 119.914 -0.202 0.000 2.392 90 V HA -0.311 3.802 4.120 -0.012 0.000 0.249 90 V C 2.668 178.702 176.094 -0.099 0.000 1.059 90 V CA 1.904 64.126 62.300 -0.130 0.000 1.051 90 V CB -1.322 30.451 31.823 -0.084 0.000 0.658 90 V HN 0.816 nan 8.190 nan 0.000 0.455 91 C N -0.209 119.044 119.300 -0.078 0.000 2.462 91 C HA -0.160 4.293 4.460 -0.012 0.000 0.278 91 C C 2.880 177.851 174.990 -0.032 0.000 1.253 91 C CA 1.122 60.115 59.018 -0.040 0.000 1.713 91 C CB -0.752 26.979 27.740 -0.015 0.000 2.049 91 C HN 0.505 nan 8.230 nan 0.000 0.477 92 M N 0.297 119.867 119.600 -0.050 0.000 2.065 92 M HA -0.114 4.359 4.480 -0.012 0.000 0.259 92 M C 2.188 178.522 176.300 0.056 0.000 1.069 92 M CA 1.630 56.942 55.300 0.019 0.000 1.110 92 M CB -1.423 31.137 32.600 -0.066 0.000 1.328 92 M HN 0.332 nan 8.290 nan 0.000 0.405 93 L N 0.371 121.503 121.223 -0.151 0.000 2.013 93 L HA -0.223 4.109 4.340 -0.012 0.000 0.212 93 L C 2.676 179.555 176.870 0.016 0.000 1.073 93 L CA 2.457 57.219 54.840 -0.130 0.000 0.753 93 L CB -1.685 40.241 42.059 -0.223 0.000 0.890 93 L HN 0.464 nan 8.230 nan 0.000 0.432 94 S N -1.239 114.457 115.700 -0.006 0.000 2.474 94 S HA -0.110 4.352 4.470 -0.012 0.000 0.235 94 S C 1.538 176.135 174.600 -0.004 0.000 0.997 94 S CA 0.567 58.766 58.200 -0.002 0.000 0.949 94 S CB -0.099 63.090 63.200 -0.018 0.000 0.766 94 S HN 0.293 nan 8.310 nan 0.000 0.517 95 K N 0.821 121.219 120.400 -0.003 0.000 2.374 95 K HA 0.266 4.579 4.320 -0.012 0.000 0.196 95 K C -0.634 175.764 176.600 -0.338 0.000 1.023 95 K CA 0.201 56.403 56.287 -0.142 0.000 1.103 95 K CB -0.036 32.358 32.500 -0.176 0.000 0.848 95 K HN 0.609 nan 8.250 nan 0.000 0.528 96 H N -1.080 117.975 119.070 -0.025 0.000 2.600 96 H HA 0.203 4.751 4.556 -0.014 0.000 0.357 96 H C 0.889 176.225 175.328 0.014 0.000 1.106 96 H CA -0.372 55.671 56.048 -0.007 0.000 1.193 96 H CB 1.838 31.589 29.762 -0.018 0.000 1.594 96 H HN -0.192 nan 8.280 nan 0.000 0.526 97 T N 0.915 115.555 114.554 0.142 0.000 2.684 97 T HA -0.099 4.243 4.350 -0.012 0.000 0.267 97 T C 0.289 175.078 174.700 0.150 0.000 1.036 97 T CA 1.380 63.562 62.100 0.136 0.000 1.148 97 T CB -0.023 68.943 68.868 0.163 0.000 0.863 97 T HN 0.567 nan 8.240 nan 0.000 0.436 98 D N -0.087 120.420 120.400 0.177 0.000 2.419 98 D HA 0.683 5.316 4.640 -0.012 0.000 0.234 98 D C -0.829 175.500 176.300 0.049 0.000 1.014 98 D CA -0.458 53.613 54.000 0.119 0.000 0.919 98 D CB 2.194 43.099 40.800 0.176 0.000 1.366 98 D HN 0.281 nan 8.370 nan 0.000 0.490 99 A N 0.639 123.461 122.820 0.005 0.000 2.517 99 A HA 0.552 4.865 4.320 -0.012 0.000 0.297 99 A C -1.421 176.156 177.584 -0.012 0.000 1.050 99 A CA -0.603 51.451 52.037 0.028 0.000 0.694 99 A CB 1.439 20.538 19.000 0.164 0.000 1.277 99 A HN 0.246 nan 8.150 nan 0.000 0.400 100 V N 2.601 122.488 119.914 -0.046 0.000 2.409 100 V HA 0.634 4.747 4.120 -0.012 0.000 0.291 100 V C 0.331 176.258 176.094 -0.277 0.000 1.020 100 V CA -0.210 62.011 62.300 -0.132 0.000 0.848 100 V CB 1.634 33.455 31.823 -0.003 0.000 0.990 100 V HN 1.130 nan 8.190 nan 0.000 0.430 101 S N 4.477 119.871 115.700 -0.510 0.000 2.549 101 S HA 0.836 5.298 4.470 -0.012 0.000 0.297 101 S C -1.045 173.178 174.600 -0.628 0.000 1.115 101 S CA -0.548 57.209 58.200 -0.739 0.000 1.059 101 S CB 1.377 64.164 63.200 -0.688 0.000 1.046 101 S HN 0.313 nan 8.310 nan 0.000 0.506 102 F N 1.431 121.173 119.950 -0.348 0.000 2.493 102 F HA 0.501 5.020 4.527 -0.013 0.000 0.329 102 F C 0.782 176.390 175.800 -0.320 0.000 1.126 102 F CA -0.511 57.387 58.000 -0.170 0.000 0.937 102 F CB 1.626 40.575 39.000 -0.086 0.000 1.146 102 F HN 0.608 nan 8.300 nan 0.000 0.442 103 H N 0.722 119.834 119.070 0.071 0.000 2.797 103 H HA 0.658 5.206 4.556 -0.013 0.000 0.372 103 H C -0.376 174.999 175.328 0.077 0.000 1.168 103 H CA -1.122 54.955 56.048 0.048 0.000 1.163 103 H CB 2.461 32.193 29.762 -0.050 0.000 1.778 103 H HN 0.786 nan 8.280 nan 0.000 0.551 104 G N 1.293 110.222 108.800 0.215 0.000 2.470 104 G HA2 0.457 4.410 3.960 -0.012 0.000 0.320 104 G HA3 0.457 4.410 3.960 -0.012 0.000 0.320 104 G C -1.452 173.540 174.900 0.154 0.000 1.245 104 G CA -0.491 44.688 45.100 0.132 0.000 0.935 104 G HN 0.502 nan 8.290 nan 0.000 0.476 105 Y N -0.174 120.145 120.300 0.032 0.000 2.562 105 Y HA 0.739 5.281 4.550 -0.013 0.000 0.343 105 Y C -0.037 175.933 175.900 0.117 0.000 1.025 105 Y CA -1.757 56.381 58.100 0.064 0.000 1.082 105 Y CB 1.828 40.316 38.460 0.047 0.000 1.264 105 Y HN 0.422 nan 8.280 nan 0.000 0.478 106 K N 2.263 122.788 120.400 0.209 0.000 2.338 106 K HA 0.222 4.535 4.320 -0.012 0.000 0.290 106 K C -1.509 175.157 176.600 0.109 0.000 1.069 106 K CA 0.150 56.503 56.287 0.110 0.000 0.941 106 K CB 0.080 32.668 32.500 0.146 0.000 1.023 106 K HN 0.791 nan 8.250 nan 0.000 0.477 107 D N 3.591 123.956 120.400 -0.058 0.000 2.362 107 D HA 0.068 4.700 4.640 -0.012 0.000 0.228 107 D C -0.588 175.659 176.300 -0.089 0.000 1.326 107 D CA -0.345 53.670 54.000 0.025 0.000 0.927 107 D CB 0.742 41.601 40.800 0.099 0.000 1.501 107 D HN 0.488 nan 8.370 nan 0.000 0.519 108 D N 1.456 121.781 120.400 -0.124 0.000 2.363 108 D HA -0.043 4.590 4.640 -0.012 0.000 0.226 108 D C 0.724 176.730 176.300 -0.489 0.000 1.020 108 D CA 0.600 54.375 54.000 -0.376 0.000 0.892 108 D CB 0.399 40.881 40.800 -0.530 0.000 0.900 108 D HN 0.528 nan 8.370 nan 0.000 0.531 109 Y N 0.008 120.273 120.300 -0.059 0.000 2.442 109 Y HA 0.206 4.749 4.550 -0.013 0.000 0.250 109 Y C 0.505 176.389 175.900 -0.027 0.000 1.113 109 Y CA -0.094 57.983 58.100 -0.039 0.000 1.273 109 Y CB 0.627 39.077 38.460 -0.017 0.000 1.138 109 Y HN -0.200 nan 8.280 nan 0.000 0.522 110 N N 0.523 119.270 118.700 0.078 0.000 2.336 110 N HA 0.185 4.917 4.740 -0.012 0.000 0.290 110 N C -1.282 174.230 175.510 0.003 0.000 1.058 110 N CA -0.698 52.387 53.050 0.058 0.000 0.865 110 N CB 2.009 40.557 38.487 0.103 0.000 1.581 110 N HN -0.027 nan 8.380 nan 0.000 0.480 111 K N 1.778 122.176 120.400 -0.004 0.000 2.310 111 K HA 0.266 4.578 4.320 -0.012 0.000 0.290 111 K C -0.583 176.047 176.600 0.051 0.000 1.077 111 K CA -0.122 56.156 56.287 -0.014 0.000 0.922 111 K CB 0.297 32.787 32.500 -0.018 0.000 1.057 111 K HN 0.432 nan 8.250 nan 0.000 0.479 112 N N 1.035 119.782 118.700 0.077 0.000 2.598 112 N HA 0.308 5.040 4.740 -0.012 0.000 0.263 112 N C -1.830 173.819 175.510 0.232 0.000 1.254 112 N CA -0.392 52.756 53.050 0.164 0.000 0.863 112 N CB 2.232 40.850 38.487 0.218 0.000 1.586 112 N HN 0.243 nan 8.380 nan 0.000 0.491 113 T N 1.772 116.469 114.554 0.239 0.000 2.841 113 T HA 0.547 4.889 4.350 -0.012 0.000 0.285 113 T C -0.634 174.182 174.700 0.193 0.000 0.991 113 T CA -0.440 61.821 62.100 0.269 0.000 0.966 113 T CB 0.617 69.659 68.868 0.290 0.000 0.962 113 T HN 0.249 nan 8.240 nan 0.000 0.438 114 L N 3.426 124.760 121.223 0.185 0.000 2.294 114 L HA 0.627 4.959 4.340 -0.012 0.000 0.283 114 L C -0.543 176.364 176.870 0.062 0.000 1.015 114 L CA -1.056 53.846 54.840 0.104 0.000 0.831 114 L CB 1.272 43.384 42.059 0.087 0.000 1.217 114 L HN 0.326 nan 8.230 nan 0.000 0.420 115 V N 2.428 122.364 119.914 0.037 0.000 2.398 115 V HA 0.826 4.938 4.120 -0.012 0.000 0.286 115 V C 0.564 176.653 176.094 -0.008 0.000 1.026 115 V CA -0.214 62.087 62.300 -0.000 0.000 0.868 115 V CB 1.138 32.951 31.823 -0.016 0.000 0.982 115 V HN 0.906 nan 8.190 nan 0.000 0.443 116 G N 2.157 110.944 108.800 -0.022 0.000 3.183 116 G HA2 0.895 4.848 3.960 -0.012 0.000 0.247 116 G HA3 0.895 4.848 3.960 -0.012 0.000 0.247 116 G C -0.111 174.765 174.900 -0.039 0.000 1.211 116 G CA -0.218 44.870 45.100 -0.019 0.000 0.835 116 G HN 1.552 nan 8.290 nan 0.000 0.604 117 G N -2.103 106.680 108.800 -0.027 0.000 2.541 117 G HA2 0.039 3.992 3.960 -0.012 0.000 0.686 117 G HA3 0.039 3.992 3.960 -0.012 0.000 0.686 117 G C 0.302 175.187 174.900 -0.025 0.000 1.286 117 G CA -0.099 44.983 45.100 -0.030 0.000 0.894 117 G HN 1.027 nan 8.290 nan 0.000 0.575 118 L N 0.015 121.227 121.223 -0.018 0.000 2.509 118 L HA 0.180 4.512 4.340 -0.012 0.000 0.222 118 L C 1.474 178.332 176.870 -0.021 0.000 1.123 118 L CA 0.091 54.923 54.840 -0.012 0.000 0.856 118 L CB -0.067 41.993 42.059 0.001 0.000 0.985 118 L HN 0.499 nan 8.230 nan 0.000 0.456 119 N N 0.504 119.178 118.700 -0.043 0.000 2.549 119 N HA -0.012 4.721 4.740 -0.012 0.000 0.267 119 N C 0.864 176.326 175.510 -0.080 0.000 1.182 119 N CA 0.255 53.264 53.050 -0.069 0.000 1.019 119 N CB 0.654 39.060 38.487 -0.134 0.000 1.380 119 N HN 0.032 nan 8.380 nan 0.000 0.505 120 T N 1.328 115.858 114.554 -0.040 0.000 2.777 120 T HA -0.142 4.200 4.350 -0.012 0.000 0.266 120 T C 1.465 176.143 174.700 -0.038 0.000 1.040 120 T CA 0.936 63.016 62.100 -0.032 0.000 1.141 120 T CB 0.056 68.918 68.868 -0.011 0.000 0.868 120 T HN 0.590 nan 8.240 nan 0.000 0.444 121 E N 0.527 120.715 120.200 -0.019 0.000 2.031 121 E HA -0.147 4.196 4.350 -0.012 0.000 0.193 121 E C 2.175 178.737 176.600 -0.062 0.000 0.994 121 E CA 0.968 57.373 56.400 0.008 0.000 0.800 121 E CB -0.164 29.604 29.700 0.112 0.000 0.752 121 E HN 0.244 nan 8.360 nan 0.000 0.447 122 L N 1.681 122.759 121.223 -0.241 0.000 2.056 122 L HA -0.148 4.185 4.340 -0.012 0.000 0.207 122 L C 2.551 179.298 176.870 -0.205 0.000 1.078 122 L CA 1.690 56.300 54.840 -0.382 0.000 0.749 122 L CB -0.651 40.956 42.059 -0.753 0.000 0.901 122 L HN 0.080 nan 8.230 nan 0.000 0.433 123 R N -0.374 120.031 120.500 -0.158 0.000 2.115 123 R HA -0.246 4.087 4.340 -0.012 0.000 0.239 123 R C 2.013 178.271 176.300 -0.071 0.000 1.133 123 R CA 2.192 58.232 56.100 -0.100 0.000 0.935 123 R CB -0.426 29.830 30.300 -0.074 0.000 0.853 123 R HN 0.470 nan 8.270 nan 0.000 0.433 124 N N 0.736 119.404 118.700 -0.054 0.000 2.104 124 N HA -0.164 4.568 4.740 -0.012 0.000 0.190 124 N C 1.952 177.441 175.510 -0.035 0.000 1.024 124 N CA 1.314 54.344 53.050 -0.034 0.000 0.853 124 N CB -0.363 38.112 38.487 -0.019 0.000 1.008 124 N HN 0.290 nan 8.380 nan 0.000 0.424 125 L N 0.618 121.817 121.223 -0.041 0.000 2.046 125 L HA -0.081 4.252 4.340 -0.012 0.000 0.208 125 L C 2.145 178.989 176.870 -0.043 0.000 1.077 125 L CA 0.891 55.713 54.840 -0.031 0.000 0.747 125 L CB -0.343 41.705 42.059 -0.018 0.000 0.896 125 L HN 0.103 nan 8.230 nan 0.000 0.432 126 I N -1.250 119.283 120.570 -0.062 0.000 2.394 126 I HA -0.242 3.921 4.170 -0.012 0.000 0.251 126 I C 2.429 178.498 176.117 -0.080 0.000 1.136 126 I CA 0.766 62.023 61.300 -0.071 0.000 1.425 126 I CB -0.157 37.797 38.000 -0.076 0.000 1.079 126 I HN 0.021 nan 8.210 nan 0.000 0.425 127 V N -0.188 119.690 119.914 -0.060 0.000 2.307 127 V HA -0.291 3.822 4.120 -0.012 0.000 0.245 127 V C 2.605 178.671 176.094 -0.047 0.000 1.045 127 V CA 2.313 64.584 62.300 -0.048 0.000 1.024 127 V CB -0.236 31.569 31.823 -0.030 0.000 0.651 127 V HN 0.457 nan 8.190 nan 0.000 0.449 128 S N -0.995 114.682 115.700 -0.038 0.000 2.383 128 S HA -0.174 4.289 4.470 -0.012 0.000 0.227 128 S C 2.093 176.670 174.600 -0.038 0.000 1.026 128 S CA 1.198 59.380 58.200 -0.030 0.000 0.981 128 S CB -0.156 63.033 63.200 -0.019 0.000 0.818 128 S HN 0.416 nan 8.310 nan 0.000 0.472 129 K N 1.426 121.796 120.400 -0.050 0.000 2.057 129 K HA 0.119 4.431 4.320 -0.012 0.000 0.206 129 K C 2.081 178.627 176.600 -0.091 0.000 1.050 129 K CA 0.899 57.150 56.287 -0.060 0.000 0.935 129 K CB -1.059 31.405 32.500 -0.060 0.000 0.715 129 K HN 0.411 nan 8.250 nan 0.000 0.439 130 L N 1.037 122.181 121.223 -0.132 0.000 1.989 130 L HA -0.229 4.103 4.340 -0.012 0.000 0.211 130 L C 2.006 178.817 176.870 -0.098 0.000 1.071 130 L CA 1.533 56.262 54.840 -0.184 0.000 0.749 130 L CB -0.712 41.187 42.059 -0.267 0.000 0.890 130 L HN 0.316 nan 8.230 nan 0.000 0.431 131 N N -0.284 118.379 118.700 -0.062 0.000 2.091 131 N HA -0.229 4.504 4.740 -0.012 0.000 0.193 131 N C 1.865 177.361 175.510 -0.024 0.000 1.021 131 N CA 1.576 54.608 53.050 -0.030 0.000 0.862 131 N CB -0.175 38.300 38.487 -0.019 0.000 1.018 131 N HN 0.384 nan 8.380 nan 0.000 0.429 132 S N 0.227 115.909 115.700 -0.030 0.000 2.522 132 S HA 0.067 4.529 4.470 -0.012 0.000 0.227 132 S C 1.240 175.829 174.600 -0.019 0.000 0.986 132 S CA 0.549 58.737 58.200 -0.020 0.000 0.929 132 S CB 0.213 63.402 63.200 -0.019 0.000 0.769 132 S HN 0.111 nan 8.310 nan 0.000 0.529 133 K N 0.952 121.334 120.400 -0.029 0.000 2.410 133 K HA 0.290 4.602 4.320 -0.012 0.000 0.200 133 K C 1.190 177.789 176.600 -0.002 0.000 1.023 133 K CA 0.486 56.761 56.287 -0.020 0.000 1.149 133 K CB -0.194 32.285 32.500 -0.035 0.000 0.859 133 K HN 0.547 nan 8.250 nan 0.000 0.514 134 G N 1.950 110.749 108.800 -0.002 0.000 2.160 134 G HA2 -0.265 3.688 3.960 -0.012 0.000 0.251 134 G HA3 -0.265 3.688 3.960 -0.012 0.000 0.251 134 G C -0.011 174.903 174.900 0.023 0.000 1.008 134 G CA -0.041 45.066 45.100 0.012 0.000 0.724 134 G HN 0.316 nan 8.290 nan 0.000 0.514 135 I N 1.228 121.806 120.570 0.013 0.000 2.339 135 I HA 0.590 4.753 4.170 -0.012 0.000 0.290 135 I C 0.962 177.096 176.117 0.027 0.000 0.994 135 I CA -0.505 60.817 61.300 0.037 0.000 1.191 135 I CB 1.737 39.746 38.000 0.015 0.000 1.343 135 I HN 0.298 nan 8.210 nan 0.000 0.458 136 A N 5.693 128.548 122.820 0.060 0.000 2.548 136 A HA 0.618 4.930 4.320 -0.012 0.000 0.247 136 A C 0.129 177.755 177.584 0.070 0.000 1.067 136 A CA 0.205 52.278 52.037 0.060 0.000 0.757 136 A CB -0.138 18.905 19.000 0.072 0.000 0.996 136 A HN 0.904 nan 8.150 nan 0.000 0.504 137 A N 3.203 126.052 122.820 0.047 0.000 2.555 137 A HA 0.679 4.991 4.320 -0.012 0.000 0.297 137 A C -0.726 176.878 177.584 0.034 0.000 1.060 137 A CA -0.200 51.864 52.037 0.045 0.000 0.710 137 A CB 1.044 20.042 19.000 -0.003 0.000 1.282 137 A HN 1.179 nan 8.150 nan 0.000 0.399 138 E N 0.919 121.145 120.200 0.044 0.000 2.433 138 E HA 0.629 4.972 4.350 -0.012 0.000 0.278 138 E C -1.277 175.337 176.600 0.024 0.000 0.976 138 E CA -1.026 55.392 56.400 0.029 0.000 0.793 138 E CB 1.649 31.370 29.700 0.034 0.000 1.311 138 E HN 0.377 nan 8.360 nan 0.000 0.460 139 V N 1.417 121.338 119.914 0.011 0.000 2.540 139 V HA 0.204 4.316 4.120 -0.012 0.000 0.297 139 V C 0.636 176.738 176.094 0.012 0.000 1.024 139 V CA 0.510 62.813 62.300 0.006 0.000 1.105 139 V CB 0.375 32.197 31.823 -0.002 0.000 0.938 139 V HN 0.770 nan 8.190 nan 0.000 0.482 140 A N 4.843 127.674 122.820 0.018 0.000 2.498 140 A HA 0.474 4.787 4.320 -0.012 0.000 0.239 140 A C 1.095 178.678 177.584 -0.001 0.000 1.068 140 A CA 0.560 52.611 52.037 0.023 0.000 0.766 140 A CB 0.203 19.235 19.000 0.054 0.000 1.003 140 A HN 1.117 nan 8.150 nan 0.000 0.497 141 T N -1.438 113.104 114.554 -0.021 0.000 3.469 141 T HA 0.072 4.415 4.350 -0.012 0.000 0.242 141 T C 0.942 175.605 174.700 -0.063 0.000 0.994 141 T CA 0.739 62.819 62.100 -0.035 0.000 1.152 141 T CB -0.742 68.110 68.868 -0.027 0.000 1.205 141 T HN 0.487 nan 8.240 nan 0.000 0.372 142 D N 2.860 123.209 120.400 -0.086 0.000 2.144 142 D HA 0.048 4.681 4.640 -0.012 0.000 0.200 142 D C 1.178 177.374 176.300 -0.174 0.000 0.978 142 D CA 0.949 54.881 54.000 -0.114 0.000 0.833 142 D CB -0.163 40.569 40.800 -0.113 0.000 0.961 142 D HN 0.769 nan 8.370 nan 0.000 0.470 143 R N -2.087 118.260 120.500 -0.255 0.000 2.836 143 R HA 0.471 4.804 4.340 -0.012 0.000 0.269 143 R C -0.966 175.140 176.300 -0.322 0.000 1.010 143 R CA -0.948 54.875 56.100 -0.460 0.000 0.930 143 R CB 0.737 30.506 30.300 -0.885 0.000 1.218 143 R HN -0.145 nan 8.270 nan 0.000 0.473 144 F N -0.749 119.136 119.950 -0.109 0.000 3.057 144 F HA -0.259 4.259 4.527 -0.014 0.000 0.287 144 F C 1.471 177.214 175.800 -0.095 0.000 0.834 144 F CA 1.355 59.283 58.000 -0.119 0.000 1.147 144 F CB -2.519 36.387 39.000 -0.157 0.000 1.245 144 F HN 0.890 nan 8.300 nan 0.000 0.509 145 T N -2.447 112.140 114.554 0.055 0.000 2.985 145 T HA 0.351 4.694 4.350 -0.012 0.000 0.266 145 T C 1.507 176.218 174.700 0.017 0.000 1.076 145 T CA 0.800 62.913 62.100 0.022 0.000 1.135 145 T CB -0.245 68.619 68.868 -0.007 0.000 0.890 145 T HN 1.760 nan 8.240 nan 0.000 0.480 146 A N 1.523 124.357 122.820 0.023 0.000 2.312 146 A HA -0.128 4.184 4.320 -0.012 0.000 0.286 146 A C 1.211 178.799 177.584 0.007 0.000 1.425 146 A CA 1.159 53.203 52.037 0.012 0.000 0.748 146 A CB -2.434 16.565 19.000 -0.003 0.000 1.126 146 A HN 1.200 nan 8.150 nan 0.000 0.368 147 T N -1.915 112.643 114.554 0.007 0.000 3.129 147 T HA 0.347 4.690 4.350 -0.012 0.000 0.267 147 T C 0.224 174.930 174.700 0.011 0.000 1.018 147 T CA 0.357 62.460 62.100 0.005 0.000 0.903 147 T CB -0.120 68.748 68.868 0.001 0.000 1.067 147 T HN 0.820 nan 8.240 nan 0.000 0.549 148 D N 1.652 122.062 120.400 0.017 0.000 2.388 148 D HA 0.218 4.851 4.640 -0.012 0.000 0.254 148 D C -1.980 174.337 176.300 0.029 0.000 1.111 148 D CA -1.760 52.254 54.000 0.023 0.000 0.993 148 D CB 2.069 42.886 40.800 0.030 0.000 1.118 148 D HN 0.044 nan 8.370 nan 0.000 0.502 149 P HA 0.069 nan 4.420 nan 0.000 0.257 149 P C 0.219 177.545 177.300 0.043 0.000 1.241 149 P CA 0.208 63.327 63.100 0.032 0.000 0.816 149 P CB 0.637 32.352 31.700 0.026 0.000 1.150 150 D N -0.273 120.159 120.400 0.054 0.000 2.162 150 D HA -0.064 4.568 4.640 -0.012 0.000 0.205 150 D C 0.997 177.351 176.300 0.090 0.000 0.964 150 D CA 0.632 54.678 54.000 0.075 0.000 0.847 150 D CB -0.972 39.888 40.800 0.099 0.000 0.988 150 D HN 0.097 nan 8.370 nan 0.000 0.480 151 N N 1.750 120.498 118.700 0.080 0.000 2.256 151 N HA -0.148 4.585 4.740 -0.012 0.000 0.277 151 N C 1.369 176.944 175.510 0.109 0.000 1.362 151 N CA -0.074 53.027 53.050 0.085 0.000 0.861 151 N CB 0.485 39.003 38.487 0.051 0.000 1.136 151 N HN -0.012 nan 8.380 nan 0.000 0.492 152 I N 5.400 126.062 120.570 0.152 0.000 2.191 152 I HA -0.321 3.842 4.170 -0.012 0.000 0.248 152 I C 2.150 178.397 176.117 0.216 0.000 1.061 152 I CA 1.473 62.886 61.300 0.188 0.000 1.329 152 I CB -0.428 37.732 38.000 0.266 0.000 1.024 152 I HN 0.518 nan 8.210 nan 0.000 0.423 153 V N 1.248 121.320 119.914 0.263 0.000 2.469 153 V HA -0.267 3.846 4.120 -0.012 0.000 0.251 153 V C 1.704 177.874 176.094 0.126 0.000 1.064 153 V CA 2.359 64.809 62.300 0.250 0.000 1.066 153 V CB -0.865 31.022 31.823 0.107 0.000 0.667 153 V HN 0.567 nan 8.190 nan 0.000 0.461 154 N N 0.133 118.882 118.700 0.082 0.000 2.370 154 N HA 0.090 4.823 4.740 -0.012 0.000 0.198 154 N C 1.096 176.633 175.510 0.045 0.000 1.156 154 N CA 0.256 53.336 53.050 0.050 0.000 0.839 154 N CB -0.000 38.509 38.487 0.037 0.000 0.989 154 N HN 0.541 nan 8.380 nan 0.000 0.468 155 R N 0.215 120.743 120.500 0.047 0.000 2.507 155 R HA 0.180 4.512 4.340 -0.012 0.000 0.298 155 R C 0.575 176.879 176.300 0.007 0.000 0.999 155 R CA -0.271 55.843 56.100 0.024 0.000 1.082 155 R CB -0.163 30.148 30.300 0.019 0.000 1.246 155 R HN 0.201 nan 8.270 nan 0.000 0.553 156 C N -1.547 117.766 119.300 0.021 0.000 2.705 156 C HA 0.427 4.880 4.460 -0.012 0.000 0.348 156 C C 2.270 177.281 174.990 0.035 0.000 1.386 156 C CA -0.382 58.654 59.018 0.031 0.000 2.361 156 C CB 0.424 28.197 27.740 0.054 0.000 2.486 156 C HN 0.448 nan 8.230 nan 0.000 0.728 157 A N 0.944 123.792 122.820 0.046 0.000 1.933 157 A HA -0.069 4.244 4.320 -0.012 0.000 0.218 157 A C 2.352 179.959 177.584 0.038 0.000 1.175 157 A CA 2.426 54.483 52.037 0.034 0.000 0.628 157 A CB -1.333 17.685 19.000 0.030 0.000 0.814 157 A HN 1.501 nan 8.150 nan 0.000 0.444 158 S N -1.672 114.060 115.700 0.052 0.000 2.481 158 S HA 0.291 4.754 4.470 -0.012 0.000 0.231 158 S C 1.579 176.203 174.600 0.040 0.000 0.996 158 S CA 1.215 59.447 58.200 0.053 0.000 0.942 158 S CB -0.593 62.653 63.200 0.075 0.000 0.768 158 S HN 1.967 nan 8.310 nan 0.000 0.520 159 G N 0.968 109.790 108.800 0.036 0.000 2.155 159 G HA2 -0.261 3.691 3.960 -0.012 0.000 0.257 159 G HA3 -0.261 3.691 3.960 -0.012 0.000 0.257 159 G C -0.146 174.771 174.900 0.028 0.000 0.983 159 G CA 0.450 45.568 45.100 0.029 0.000 0.676 159 G HN 0.629 nan 8.290 nan 0.000 0.528 160 K N 0.116 120.533 120.400 0.028 0.000 2.656 160 K HA 0.564 4.876 4.320 -0.012 0.000 0.241 160 K C 0.435 177.035 176.600 0.001 0.000 0.967 160 K CA -0.137 56.158 56.287 0.015 0.000 0.946 160 K CB 1.793 34.303 32.500 0.017 0.000 1.164 160 K HN 0.330 nan 8.250 nan 0.000 0.459 161 G N 0.754 109.552 108.800 -0.004 0.000 2.667 161 G HA2 0.659 4.612 3.960 -0.012 0.000 0.310 161 G HA3 0.659 4.612 3.960 -0.012 0.000 0.310 161 G C -1.121 173.744 174.900 -0.058 0.000 1.259 161 G CA -0.577 44.514 45.100 -0.015 0.000 1.019 161 G HN 0.243 nan 8.290 nan 0.000 0.496 162 V N 0.285 120.145 119.914 -0.090 0.000 2.525 162 V HA 0.401 4.513 4.120 -0.012 0.000 0.299 162 V C -0.362 175.638 176.094 -0.156 0.000 1.034 162 V CA -0.604 61.621 62.300 -0.124 0.000 0.863 162 V CB 1.415 33.142 31.823 -0.160 0.000 0.999 162 V HN 0.797 nan 8.190 nan 0.000 0.423 163 Q N 3.982 123.706 119.800 -0.127 0.000 2.290 163 Q HA 0.663 4.996 4.340 -0.012 0.000 0.259 163 Q C -1.789 174.132 176.000 -0.133 0.000 0.941 163 Q CA -0.743 54.977 55.803 -0.138 0.000 0.912 163 Q CB 1.618 30.293 28.738 -0.105 0.000 1.244 163 Q HN 0.618 nan 8.270 nan 0.000 0.441 164 L N 3.633 124.758 121.223 -0.163 0.000 2.296 164 L HA 0.403 4.735 4.340 -0.012 0.000 0.286 164 L C -0.363 176.525 176.870 0.030 0.000 1.023 164 L CA -0.098 54.707 54.840 -0.058 0.000 0.812 164 L CB 1.755 43.785 42.059 -0.048 0.000 1.223 164 L HN 0.570 nan 8.230 nan 0.000 0.421 165 E N 4.853 125.074 120.200 0.034 0.000 2.141 165 E HA 0.447 4.790 4.350 -0.012 0.000 0.259 165 E C -0.930 175.852 176.600 0.302 0.000 0.883 165 E CA -0.276 56.140 56.400 0.027 0.000 0.744 165 E CB 1.964 31.378 29.700 -0.476 0.000 1.150 165 E HN 0.445 nan 8.360 nan 0.000 0.420 166 I N 2.116 122.834 120.570 0.246 0.000 2.336 166 I HA 0.134 4.297 4.170 -0.012 0.000 0.292 166 I C 0.976 176.980 176.117 -0.188 0.000 0.991 166 I CA -0.756 60.621 61.300 0.128 0.000 1.227 166 I CB 1.378 39.434 38.000 0.093 0.000 1.366 166 I HN 0.304 nan 8.210 nan 0.000 0.466 167 S N 3.317 118.739 115.700 -0.463 0.000 2.579 167 S HA 0.044 4.507 4.470 -0.012 0.000 0.275 167 S C 1.297 175.652 174.600 -0.408 0.000 1.345 167 S CA -0.141 57.514 58.200 -0.909 0.000 1.031 167 S CB 1.307 64.117 63.200 -0.650 0.000 0.892 167 S HN 0.793 nan 8.310 nan 0.000 0.529 168 S N 2.283 117.796 115.700 -0.311 0.000 2.399 168 S HA -0.102 4.361 4.470 -0.012 0.000 0.231 168 S C 2.021 176.471 174.600 -0.249 0.000 1.022 168 S CA 0.703 58.853 58.200 -0.083 0.000 0.983 168 S CB -1.236 61.954 63.200 -0.016 0.000 0.803 168 S HN 1.145 nan 8.310 nan 0.000 0.480 169 A N 1.619 124.268 122.820 -0.284 0.000 1.902 169 A HA -0.146 4.167 4.320 -0.012 0.000 0.217 169 A C 2.330 179.750 177.584 -0.274 0.000 1.181 169 A CA 1.896 53.763 52.037 -0.283 0.000 0.623 169 A CB -0.936 17.936 19.000 -0.213 0.000 0.818 169 A HN 0.567 nan 8.150 nan 0.000 0.443 170 Q N 0.032 119.657 119.800 -0.292 0.000 2.049 170 Q HA -0.086 4.247 4.340 -0.012 0.000 0.198 170 Q C 2.115 177.663 176.000 -0.754 0.000 0.971 170 Q CA 1.858 57.432 55.803 -0.380 0.000 0.833 170 Q CB -0.308 28.259 28.738 -0.286 0.000 0.896 170 Q HN 0.658 nan 8.270 nan 0.000 0.434 171 R N -0.382 119.701 120.500 -0.695 0.000 2.096 171 R HA -0.026 4.306 4.340 -0.012 0.000 0.235 171 R C 2.445 178.658 176.300 -0.144 0.000 1.127 171 R CA 1.366 57.056 56.100 -0.683 0.000 0.968 171 R CB -0.248 30.038 30.300 -0.024 0.000 0.861 171 R HN 0.209 nan 8.270 nan 0.000 0.440 172 R N 0.304 120.752 120.500 -0.087 0.000 2.120 172 R HA -0.050 4.282 4.340 -0.012 0.000 0.234 172 R C 2.088 178.365 176.300 -0.038 0.000 1.123 172 R CA 1.279 57.349 56.100 -0.049 0.000 0.975 172 R CB -0.156 29.911 30.300 -0.388 0.000 0.866 172 R HN 0.203 nan 8.270 nan 0.000 0.446 173 A N 0.078 122.794 122.820 -0.172 0.000 2.167 173 A HA -0.045 4.267 4.320 -0.012 0.000 0.214 173 A C 1.384 178.966 177.584 -0.004 0.000 1.151 173 A CA 0.503 52.485 52.037 -0.092 0.000 0.735 173 A CB -0.286 18.656 19.000 -0.096 0.000 0.802 173 A HN 0.141 nan 8.150 nan 0.000 0.467 174 F N -0.690 119.148 119.950 -0.186 0.000 2.333 174 F HA 0.067 4.586 4.527 -0.013 0.000 0.300 174 F C 0.248 175.712 175.800 -0.561 0.000 1.083 174 F CA -0.010 57.764 58.000 -0.378 0.000 1.395 174 F CB -0.779 37.801 39.000 -0.699 0.000 1.056 174 F HN 0.116 nan 8.300 nan 0.000 0.529 175 F N -0.337 119.710 119.950 0.162 0.000 2.508 175 F HA 0.391 4.911 4.527 -0.013 0.000 0.325 175 F C 0.481 176.296 175.800 0.025 0.000 1.090 175 F CA -1.696 56.335 58.000 0.050 0.000 0.945 175 F CB 0.528 39.558 39.000 0.050 0.000 1.156 175 F HN -0.367 nan 8.300 nan 0.000 0.463 176 Q N 2.092 122.011 119.800 0.197 0.000 2.269 176 Q HA -0.052 4.281 4.340 -0.012 0.000 0.300 176 Q C 0.407 176.456 176.000 0.082 0.000 1.070 176 Q CA 0.661 56.526 55.803 0.103 0.000 0.957 176 Q CB 0.126 28.908 28.738 0.072 0.000 1.131 176 Q HN 0.792 nan 8.270 nan 0.000 0.377 177 N N 1.883 120.612 118.700 0.048 0.000 2.979 177 N HA -0.184 4.548 4.740 -0.012 0.000 0.234 177 N C -0.783 174.730 175.510 0.005 0.000 0.938 177 N CA 0.928 53.990 53.050 0.020 0.000 0.961 177 N CB -0.895 37.599 38.487 0.012 0.000 1.089 177 N HN 0.708 nan 8.380 nan 0.000 0.576 178 N N -0.265 118.451 118.700 0.026 0.000 2.693 178 N HA -0.233 4.500 4.740 -0.012 0.000 0.249 178 N C -0.843 174.648 175.510 -0.032 0.000 1.119 178 N CA 1.685 54.731 53.050 -0.007 0.000 0.717 178 N CB -1.174 37.267 38.487 -0.076 0.000 1.071 178 N HN 0.742 nan 8.380 nan 0.000 0.555 179 D N 0.188 120.612 120.400 0.040 0.000 2.414 179 D HA 0.303 4.936 4.640 -0.012 0.000 0.232 179 D C 0.753 177.092 176.300 0.065 0.000 1.070 179 D CA -0.777 53.221 54.000 -0.004 0.000 0.839 179 D CB 0.196 40.990 40.800 -0.010 0.000 1.079 179 D HN 0.254 nan 8.370 nan 0.000 0.521 180 W N 4.172 125.405 121.300 -0.112 0.000 3.391 180 W HA 0.301 4.954 4.660 -0.011 0.000 0.372 180 W C -0.220 176.078 176.519 -0.369 0.000 1.171 180 W CA -1.315 55.836 57.345 -0.324 0.000 1.862 180 W CB -1.866 27.515 29.460 -0.132 0.000 1.048 180 W HN 0.221 nan 8.180 nan 0.000 0.726 181 S N 0.757 116.491 115.700 0.056 0.000 2.568 181 S HA 0.035 4.497 4.470 -0.012 0.000 0.282 181 S C 1.463 175.959 174.600 -0.173 0.000 1.338 181 S CA -0.311 57.873 58.200 -0.027 0.000 1.045 181 S CB 1.661 64.854 63.200 -0.012 0.000 0.873 181 S HN 0.237 nan 8.310 nan 0.000 0.516 182 K N 2.034 122.333 120.400 -0.168 0.000 2.074 182 K HA -0.179 4.133 4.320 -0.012 0.000 0.209 182 K C 2.235 178.730 176.600 -0.176 0.000 1.048 182 K CA 1.758 57.925 56.287 -0.200 0.000 0.926 182 K CB -1.190 31.218 32.500 -0.153 0.000 0.713 182 K HN 0.886 nan 8.250 nan 0.000 0.444 183 A N 0.786 123.531 122.820 -0.125 0.000 2.024 183 A HA -0.172 4.140 4.320 -0.012 0.000 0.220 183 A C 1.741 179.261 177.584 -0.106 0.000 1.164 183 A CA 1.937 53.916 52.037 -0.097 0.000 0.643 183 A CB -0.380 18.579 19.000 -0.068 0.000 0.806 183 A HN 0.455 nan 8.150 nan 0.000 0.451 184 N N -1.319 117.297 118.700 -0.140 0.000 2.203 184 N HA 0.106 4.839 4.740 -0.012 0.000 0.207 184 N C 1.186 176.563 175.510 -0.222 0.000 1.130 184 N CA -0.076 52.893 53.050 -0.136 0.000 0.861 184 N CB -0.069 38.359 38.487 -0.099 0.000 1.005 184 N HN 0.373 nan 8.380 nan 0.000 0.507 185 R N -1.083 119.217 120.500 -0.333 0.000 2.307 185 R HA 0.149 4.481 4.340 -0.012 0.000 0.199 185 R C 1.543 177.758 176.300 -0.143 0.000 1.000 185 R CA 0.739 56.553 56.100 -0.476 0.000 1.023 185 R CB 0.045 30.017 30.300 -0.546 0.000 0.908 185 R HN 0.126 nan 8.270 nan 0.000 0.473 186 G N 0.212 108.946 108.800 -0.110 0.000 2.920 186 G HA2 -0.088 3.865 3.960 -0.012 0.000 0.208 186 G HA3 -0.088 3.865 3.960 -0.012 0.000 0.208 186 G C 0.147 175.026 174.900 -0.035 0.000 1.159 186 G CA -0.057 45.002 45.100 -0.069 0.000 0.784 186 G HN 0.149 nan 8.290 nan 0.000 0.535 187 N N 0.924 119.632 118.700 0.013 0.000 2.706 187 N HA 0.329 5.061 4.740 -0.012 0.000 0.240 187 N C -0.375 175.190 175.510 0.091 0.000 1.039 187 N CA -0.265 52.806 53.050 0.034 0.000 0.888 187 N CB 2.009 40.514 38.487 0.029 0.000 1.128 187 N HN 0.105 nan 8.380 nan 0.000 0.512 188 V N -0.802 119.103 119.914 -0.014 0.000 2.850 188 V HA 0.782 4.895 4.120 -0.012 0.000 0.315 188 V C 0.776 176.867 176.094 -0.005 0.000 1.064 188 V CA -0.698 61.531 62.300 -0.119 0.000 0.979 188 V CB 1.485 32.963 31.823 -0.576 0.000 1.039 188 V HN 0.500 nan 8.190 nan 0.000 0.452 189 T N -0.398 114.181 114.554 0.042 0.000 2.884 189 T HA 0.328 4.671 4.350 -0.012 0.000 0.277 189 T C 0.975 175.752 174.700 0.128 0.000 0.976 189 T CA 0.353 62.507 62.100 0.089 0.000 0.956 189 T CB 1.403 70.329 68.868 0.098 0.000 1.113 189 T HN 0.985 nan 8.240 nan 0.000 0.554 190 Q N -0.054 119.806 119.800 0.099 0.000 2.119 190 Q HA -0.192 4.141 4.340 -0.012 0.000 0.201 190 Q C 2.031 178.094 176.000 0.105 0.000 0.972 190 Q CA 1.865 57.721 55.803 0.089 0.000 0.847 190 Q CB -0.264 28.512 28.738 0.062 0.000 0.903 190 Q HN 0.885 nan 8.270 nan 0.000 0.433 191 E N -0.214 120.066 120.200 0.134 0.000 2.085 191 E HA -0.225 4.118 4.350 -0.012 0.000 0.194 191 E C 1.644 178.376 176.600 0.220 0.000 0.994 191 E CA 1.402 57.911 56.400 0.181 0.000 0.801 191 E CB -0.347 29.475 29.700 0.203 0.000 0.743 191 E HN 0.494 nan 8.360 nan 0.000 0.453 192 F N 1.169 121.155 119.950 0.060 0.000 2.043 192 F HA -0.287 4.233 4.527 -0.013 0.000 0.297 192 F C 1.828 177.506 175.800 -0.204 0.000 1.118 192 F CA 1.922 59.773 58.000 -0.248 0.000 1.202 192 F CB -0.377 38.402 39.000 -0.367 0.000 0.965 192 F HN 0.019 nan 8.300 nan 0.000 0.482 193 L N -0.093 121.102 121.223 -0.048 0.000 2.012 193 L HA -0.263 4.070 4.340 -0.012 0.000 0.210 193 L C 2.261 179.043 176.870 -0.148 0.000 1.073 193 L CA 1.659 56.429 54.840 -0.117 0.000 0.748 193 L CB -1.086 40.995 42.059 0.037 0.000 0.891 193 L HN 0.133 nan 8.230 nan 0.000 0.431 194 D N -0.835 119.532 120.400 -0.055 0.000 2.149 194 D HA -0.234 4.399 4.640 -0.012 0.000 0.198 194 D C 1.940 178.205 176.300 -0.058 0.000 0.990 194 D CA 1.357 55.335 54.000 -0.036 0.000 0.839 194 D CB -0.246 40.562 40.800 0.013 0.000 0.948 194 D HN 0.295 nan 8.370 nan 0.000 0.460 195 Y N 1.493 121.677 120.300 -0.193 0.000 2.089 195 Y HA -0.172 4.370 4.550 -0.013 0.000 0.282 195 Y C 2.402 178.131 175.900 -0.284 0.000 1.139 195 Y CA 1.764 59.751 58.100 -0.189 0.000 1.123 195 Y CB -0.533 37.812 38.460 -0.192 0.000 0.980 195 Y HN -0.044 nan 8.280 nan 0.000 0.493 196 A N -0.211 122.444 122.820 -0.276 0.000 1.940 196 A HA -0.256 4.057 4.320 -0.012 0.000 0.219 196 A C 2.087 179.552 177.584 -0.198 0.000 1.176 196 A CA 2.026 53.863 52.037 -0.333 0.000 0.631 196 A CB -0.834 17.801 19.000 -0.609 0.000 0.814 196 A HN 0.574 nan 8.150 nan 0.000 0.446 197 E N 0.343 120.447 120.200 -0.161 0.000 2.072 197 E HA -0.039 4.304 4.350 -0.012 0.000 0.191 197 E C 1.957 178.511 176.600 -0.078 0.000 0.985 197 E CA 1.556 57.897 56.400 -0.097 0.000 0.801 197 E CB -0.499 29.158 29.700 -0.072 0.000 0.750 197 E HN 0.454 nan 8.360 nan 0.000 0.452 198 A N 0.989 123.748 122.820 -0.102 0.000 1.917 198 A HA -0.193 4.120 4.320 -0.012 0.000 0.219 198 A C 2.118 179.655 177.584 -0.077 0.000 1.182 198 A CA 1.792 53.765 52.037 -0.106 0.000 0.633 198 A CB -0.702 18.186 19.000 -0.186 0.000 0.819 198 A HN 0.382 nan 8.150 nan 0.000 0.448 199 I N -0.067 120.461 120.570 -0.069 0.000 2.252 199 I HA -0.184 3.979 4.170 -0.012 0.000 0.245 199 I C 2.327 178.459 176.117 0.025 0.000 1.102 199 I CA 1.822 63.120 61.300 -0.003 0.000 1.385 199 I CB -1.319 36.706 38.000 0.041 0.000 1.064 199 I HN 0.456 nan 8.210 nan 0.000 0.414 200 K N 1.362 121.753 120.400 -0.014 0.000 2.057 200 K HA -0.198 4.115 4.320 -0.012 0.000 0.207 200 K C 1.958 178.598 176.600 0.066 0.000 1.049 200 K CA 1.533 57.839 56.287 0.032 0.000 0.931 200 K CB 0.030 32.527 32.500 -0.005 0.000 0.714 200 K HN 0.326 nan 8.250 nan 0.000 0.440 201 E N -0.047 120.172 120.200 0.031 0.000 2.085 201 E HA -0.202 4.140 4.350 -0.012 0.000 0.194 201 E C 1.959 178.591 176.600 0.054 0.000 0.994 201 E CA 1.208 57.629 56.400 0.036 0.000 0.801 201 E CB -0.121 29.583 29.700 0.007 0.000 0.743 201 E HN 0.446 nan 8.360 nan 0.000 0.453 202 A N 1.283 124.128 122.820 0.042 0.000 1.898 202 A HA -0.221 4.091 4.320 -0.012 0.000 0.216 202 A C 2.064 179.700 177.584 0.086 0.000 1.181 202 A CA 1.317 53.379 52.037 0.041 0.000 0.620 202 A CB -0.370 18.631 19.000 0.002 0.000 0.819 202 A HN 0.210 nan 8.150 nan 0.000 0.442 203 E N 0.023 120.305 120.200 0.138 0.000 2.077 203 E HA -0.166 4.177 4.350 -0.012 0.000 0.193 203 E C 2.191 178.968 176.600 0.295 0.000 0.989 203 E CA 1.044 57.585 56.400 0.236 0.000 0.800 203 E CB -0.218 29.709 29.700 0.380 0.000 0.746 203 E HN 0.534 nan 8.360 nan 0.000 0.452 204 A N 1.386 124.340 122.820 0.224 0.000 1.845 204 A HA -0.255 4.057 4.320 -0.012 0.000 0.215 204 A C 2.088 179.767 177.584 0.158 0.000 1.195 204 A CA 1.795 53.950 52.037 0.197 0.000 0.616 204 A CB -0.739 18.335 19.000 0.125 0.000 0.832 204 A HN 0.404 nan 8.150 nan 0.000 0.443 205 E N -1.611 118.657 120.200 0.113 0.000 2.070 205 E HA -0.271 4.072 4.350 -0.012 0.000 0.197 205 E C 1.869 178.517 176.600 0.079 0.000 1.004 205 E CA 1.687 58.135 56.400 0.081 0.000 0.805 205 E CB -0.353 29.384 29.700 0.062 0.000 0.744 205 E HN 0.663 nan 8.360 nan 0.000 0.451 206 Y N 0.223 120.485 120.300 -0.064 0.000 2.069 206 Y HA -0.317 4.225 4.550 -0.013 0.000 0.278 206 Y C 1.854 177.636 175.900 -0.196 0.000 1.175 206 Y CA 2.156 60.146 58.100 -0.184 0.000 1.134 206 Y CB -0.705 37.550 38.460 -0.341 0.000 0.965 206 Y HN 0.167 nan 8.280 nan 0.000 0.498 207 Y N -0.334 119.959 120.300 -0.011 0.000 2.509 207 Y HA 0.050 4.592 4.550 -0.013 0.000 0.293 207 Y C 2.513 178.362 175.900 -0.085 0.000 1.133 207 Y CA 0.847 58.880 58.100 -0.112 0.000 1.283 207 Y CB -0.852 37.619 38.460 0.017 0.000 1.001 207 Y HN 0.219 nan 8.280 nan 0.000 0.555 208 G N -0.608 108.232 108.800 0.068 0.000 2.411 208 G HA2 -0.098 3.854 3.960 -0.012 0.000 0.213 208 G HA3 -0.098 3.854 3.960 -0.012 0.000 0.213 208 G C 1.631 176.527 174.900 -0.007 0.000 1.166 208 G CA 0.391 45.514 45.100 0.039 0.000 0.802 208 G HN 0.315 nan 8.290 nan 0.000 0.533 209 L N 0.261 121.459 121.223 -0.041 0.000 2.027 209 L HA 0.078 4.410 4.340 -0.012 0.000 0.206 209 L C 1.753 178.567 176.870 -0.094 0.000 1.074 209 L CA 0.597 55.403 54.840 -0.058 0.000 0.745 209 L CB -0.504 41.525 42.059 -0.050 0.000 0.898 209 L HN 0.240 nan 8.230 nan 0.000 0.433 210 E N 0.000 120.089 120.200 -0.184 0.000 2.725 210 E HA 0.000 4.343 4.350 -0.012 0.000 0.291 210 E CA 0.000 56.294 56.400 -0.176 0.000 0.976 210 E CB 0.000 29.518 29.700 -0.303 0.000 0.812 210 E HN 0.000 nan 8.360 nan 0.000 0.440