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 3evk_1_B DATA FIRST_RESID 12 DATA SEQUENCE SVTTKRYTLP PLPYAYNALE PYISAEIMQL HHQKHHQGYV NGANAALEKL DATA SEQUENCE EKFRKGEAQI DIRAVLRDLS FHLNGHILHS IFWPNMAPPG KGGGKPGGKI DATA SEQUENCE ADLINKFFGS FEKFKEEFSQ AAKNVEGVGW AILVYEPLEE QLLILQIEKH DATA SEQUENCE NLMHAADAQV LLALDVWEHA YYLQYKNDRG SYVDNWWNVV NWDDVERRLQ DATA SEQUENCE KALNGQIALK L 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.594 174.600 -0.010 0.000 1.055 12 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 12 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 13 V N 3.364 123.272 119.914 -0.010 0.000 2.459 13 V HA 0.841 4.961 4.120 -0.000 0.000 0.295 13 V C 0.277 176.372 176.094 0.002 0.000 1.029 13 V CA -0.442 61.855 62.300 -0.005 0.000 0.874 13 V CB 1.841 33.658 31.823 -0.009 0.000 0.985 13 V HN 0.982 nan 8.190 nan 0.000 0.438 14 T N 0.449 115.006 114.554 0.006 0.000 2.893 14 T HA 0.780 5.130 4.350 -0.000 0.000 0.291 14 T C -0.422 174.286 174.700 0.013 0.000 1.028 14 T CA -0.631 61.472 62.100 0.005 0.000 0.995 14 T CB 1.952 70.818 68.868 -0.002 0.000 1.051 14 T HN 0.762 nan 8.240 nan 0.000 0.470 15 T N 0.218 114.778 114.554 0.011 0.000 2.848 15 T HA 0.591 4.941 4.350 -0.000 0.000 0.285 15 T C -0.666 174.020 174.700 -0.022 0.000 0.995 15 T CA -1.158 60.951 62.100 0.015 0.000 0.970 15 T CB 1.389 70.282 68.868 0.042 0.000 0.976 15 T HN 0.568 nan 8.240 nan 0.000 0.441 16 K N 3.090 123.456 120.400 -0.056 0.000 2.276 16 K HA 0.382 4.702 4.320 -0.000 0.000 0.283 16 K C 0.206 176.654 176.600 -0.252 0.000 1.044 16 K CA -0.697 55.503 56.287 -0.145 0.000 0.944 16 K CB 0.933 33.329 32.500 -0.174 0.000 1.012 16 K HN 0.497 nan 8.250 nan 0.000 0.472 17 R N 1.966 122.325 120.500 -0.235 0.000 2.596 17 R HA 0.358 4.698 4.340 -0.000 0.000 0.267 17 R C -0.083 175.992 176.300 -0.376 0.000 1.026 17 R CA -0.637 55.343 56.100 -0.200 0.000 1.087 17 R CB 0.358 30.622 30.300 -0.060 0.000 1.132 17 R HN 0.444 nan 8.270 nan 0.000 0.531 18 Y N -0.714 119.587 120.300 0.002 0.000 2.496 18 Y HA 0.405 4.955 4.550 -0.000 0.000 0.331 18 Y C 0.887 176.732 175.900 -0.093 0.000 1.140 18 Y CA -0.339 57.754 58.100 -0.012 0.000 1.166 18 Y CB 1.815 40.243 38.460 -0.053 0.000 1.249 18 Y HN 0.574 nan 8.280 nan 0.000 0.479 19 T N -0.714 113.884 114.554 0.074 0.000 2.903 19 T HA 0.494 4.844 4.350 -0.000 0.000 0.299 19 T C -1.416 173.267 174.700 -0.028 0.000 1.093 19 T CA -0.961 61.133 62.100 -0.009 0.000 1.002 19 T CB 1.433 70.313 68.868 0.020 0.000 1.127 19 T HN 0.494 nan 8.240 nan 0.000 0.488 20 L N 3.853 125.011 121.223 -0.108 0.000 2.361 20 L HA 0.476 4.816 4.340 -0.000 0.000 0.278 20 L C -2.110 174.758 176.870 -0.002 0.000 1.113 20 L CA -1.379 53.356 54.840 -0.176 0.000 0.849 20 L CB 0.092 41.967 42.059 -0.307 0.000 1.155 20 L HN 0.534 nan 8.230 nan 0.000 0.452 21 P HA 0.368 nan 4.420 nan 0.000 0.279 21 P C -2.754 174.665 177.300 0.200 0.000 1.239 21 P CA -1.575 61.636 63.100 0.184 0.000 0.789 21 P CB 0.325 32.197 31.700 0.287 0.000 0.933 22 P HA 0.149 nan 4.420 nan 0.000 0.272 22 P C 0.123 177.260 177.300 -0.272 0.000 1.223 22 P CA -0.113 62.937 63.100 -0.083 0.000 0.784 22 P CB 0.422 32.059 31.700 -0.104 0.000 0.923 23 L N 3.614 124.445 121.223 -0.653 0.000 2.461 23 L HA 0.081 4.421 4.340 -0.000 0.000 0.272 23 L C -1.106 175.386 176.870 -0.631 0.000 1.197 23 L CA -1.169 53.184 54.840 -0.812 0.000 0.836 23 L CB -0.031 41.420 42.059 -1.014 0.000 1.105 23 L HN 0.369 nan 8.230 nan 0.000 0.477 24 P HA 0.033 nan 4.420 nan 0.000 0.245 24 P C -1.336 175.768 177.300 -0.327 0.000 1.212 24 P CA 0.608 63.439 63.100 -0.449 0.000 0.774 24 P CB 0.073 31.624 31.700 -0.248 0.000 0.999 25 Y N -4.030 116.195 120.300 -0.124 0.000 2.713 25 Y HA 0.698 5.248 4.550 -0.000 0.000 0.335 25 Y C -0.487 175.298 175.900 -0.191 0.000 1.222 25 Y CA -2.882 55.150 58.100 -0.114 0.000 1.061 25 Y CB -0.014 38.413 38.460 -0.055 0.000 1.314 25 Y HN -0.183 nan 8.280 nan 0.000 0.453 26 A N 0.393 123.261 122.820 0.081 0.000 2.406 26 A HA 0.295 4.615 4.320 -0.000 0.000 0.243 26 A C 0.028 177.648 177.584 0.060 0.000 1.082 26 A CA -0.150 51.853 52.037 -0.057 0.000 0.786 26 A CB -0.272 18.719 19.000 -0.015 0.000 1.029 26 A HN 0.800 nan 8.150 nan 0.000 0.495 27 Y N 1.011 121.358 120.300 0.078 0.000 2.207 27 Y HA -0.204 4.346 4.550 -0.000 0.000 0.287 27 Y C 2.314 178.282 175.900 0.112 0.000 1.156 27 Y CA 2.009 60.165 58.100 0.094 0.000 1.182 27 Y CB -0.375 38.120 38.460 0.058 0.000 0.979 27 Y HN 0.825 nan 8.280 nan 0.000 0.521 28 N N 0.273 119.109 118.700 0.228 0.000 2.383 28 N HA 0.074 4.814 4.740 -0.000 0.000 0.192 28 N C 1.356 176.921 175.510 0.092 0.000 1.141 28 N CA 0.782 53.920 53.050 0.146 0.000 0.851 28 N CB -0.378 38.175 38.487 0.110 0.000 0.976 28 N HN 0.239 nan 8.380 nan 0.000 0.465 29 A N 0.468 123.336 122.820 0.079 0.000 2.121 29 A HA 0.113 4.433 4.320 -0.000 0.000 0.218 29 A C 1.880 179.426 177.584 -0.063 0.000 1.154 29 A CA 0.462 52.497 52.037 -0.004 0.000 0.679 29 A CB -0.313 18.675 19.000 -0.021 0.000 0.795 29 A HN 0.334 nan 8.150 nan 0.000 0.458 30 L N -0.320 120.892 121.223 -0.018 0.000 2.728 30 L HA 0.177 4.517 4.340 -0.000 0.000 0.238 30 L C 0.064 177.023 176.870 0.148 0.000 1.143 30 L CA -0.288 54.576 54.840 0.040 0.000 0.937 30 L CB -0.039 42.042 42.059 0.037 0.000 1.225 30 L HN 0.319 nan 8.230 nan 0.000 0.507 31 E N 2.193 122.443 120.200 0.083 0.000 2.383 31 E HA 0.068 4.418 4.350 -0.000 0.000 0.264 31 E C -1.473 175.059 176.600 -0.112 0.000 1.050 31 E CA -1.385 55.025 56.400 0.017 0.000 0.896 31 E CB 0.866 30.575 29.700 0.014 0.000 0.982 31 E HN -0.012 nan 8.360 nan 0.000 0.424 32 P HA -0.006 nan 4.420 nan 0.000 0.257 32 P C 0.158 177.324 177.300 -0.222 0.000 1.325 32 P CA 0.588 63.521 63.100 -0.278 0.000 0.850 32 P CB 0.050 31.561 31.700 -0.315 0.000 1.324 33 Y N 0.478 120.882 120.300 0.172 0.000 2.206 33 Y HA 0.136 4.686 4.550 -0.000 0.000 0.292 33 Y C 1.525 177.675 175.900 0.418 0.000 1.123 33 Y CA 0.464 58.731 58.100 0.279 0.000 1.142 33 Y CB -0.031 38.547 38.460 0.197 0.000 1.006 33 Y HN -0.188 nan 8.280 nan 0.000 0.518 34 I N 0.171 121.018 120.570 0.462 0.000 2.499 34 I HA 0.196 4.366 4.170 -0.000 0.000 0.288 34 I C -0.299 176.001 176.117 0.305 0.000 1.048 34 I CA -1.000 60.583 61.300 0.472 0.000 1.062 34 I CB 1.816 40.148 38.000 0.553 0.000 1.238 34 I HN -0.076 nan 8.210 nan 0.000 0.426 35 S N 4.382 120.230 115.700 0.246 0.000 2.593 35 S HA 0.375 4.845 4.470 -0.000 0.000 0.269 35 S C 1.294 176.002 174.600 0.180 0.000 1.334 35 S CA 0.047 58.341 58.200 0.157 0.000 1.015 35 S CB 1.662 64.919 63.200 0.094 0.000 0.912 35 S HN 0.757 nan 8.310 nan 0.000 0.541 36 A N 1.214 124.118 122.820 0.140 0.000 1.908 36 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 36 A C 2.158 179.794 177.584 0.087 0.000 1.181 36 A CA 1.812 53.940 52.037 0.152 0.000 0.627 36 A CB -1.255 17.823 19.000 0.131 0.000 0.818 36 A HN 1.034 nan 8.150 nan 0.000 0.445 37 E N -0.154 120.083 120.200 0.062 0.000 2.058 37 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 37 E C 1.899 178.535 176.600 0.059 0.000 0.997 37 E CA 1.450 57.864 56.400 0.025 0.000 0.801 37 E CB -0.254 29.465 29.700 0.033 0.000 0.746 37 E HN 0.664 nan 8.360 nan 0.000 0.450 38 I N 0.517 121.168 120.570 0.135 0.000 2.127 38 I HA -0.325 3.845 4.170 -0.000 0.000 0.241 38 I C 2.555 178.859 176.117 0.312 0.000 1.075 38 I CA 0.950 62.380 61.300 0.216 0.000 1.334 38 I CB -0.324 37.830 38.000 0.257 0.000 1.040 38 I HN 0.289 nan 8.210 nan 0.000 0.405 39 M N -0.050 119.746 119.600 0.328 0.000 2.106 39 M HA -0.289 4.191 4.480 -0.000 0.000 0.259 39 M C 2.277 178.686 176.300 0.181 0.000 1.068 39 M CA 1.797 57.328 55.300 0.385 0.000 1.100 39 M CB -1.362 31.487 32.600 0.415 0.000 1.351 39 M HN 0.360 nan 8.290 nan 0.000 0.404 40 Q N 0.161 119.848 119.800 -0.188 0.000 2.016 40 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 40 Q C 2.204 178.114 176.000 -0.151 0.000 0.978 40 Q CA 1.262 56.684 55.803 -0.635 0.000 0.833 40 Q CB -0.003 28.199 28.738 -0.894 0.000 0.895 40 Q HN 0.469 nan 8.270 nan 0.000 0.427 41 L N -0.632 120.583 121.223 -0.013 0.000 2.017 41 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 41 L C 2.524 179.544 176.870 0.251 0.000 1.073 41 L CA 1.718 56.597 54.840 0.065 0.000 0.745 41 L CB -0.686 41.426 42.059 0.088 0.000 0.894 41 L HN 0.442 nan 8.230 nan 0.000 0.432 42 H N -1.551 117.703 119.070 0.306 0.000 2.353 42 H HA -0.252 4.303 4.556 -0.000 0.000 0.298 42 H C 2.437 178.078 175.328 0.522 0.000 1.103 42 H CA 1.804 58.140 56.048 0.481 0.000 1.293 42 H CB 0.206 30.378 29.762 0.683 0.000 1.372 42 H HN 0.364 nan 8.280 nan 0.000 0.501 43 H N 0.031 119.311 119.070 0.350 0.000 2.329 43 H HA -0.058 4.498 4.556 -0.000 0.000 0.306 43 H C 2.249 177.633 175.328 0.092 0.000 1.062 43 H CA 1.217 57.352 56.048 0.145 0.000 1.364 43 H CB 0.164 29.754 29.762 -0.286 0.000 1.409 43 H HN 0.418 nan 8.280 nan 0.000 0.519 44 Q N -0.145 119.686 119.800 0.052 0.000 2.172 44 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 44 Q C 1.662 177.582 176.000 -0.133 0.000 0.964 44 Q CA 1.007 56.778 55.803 -0.054 0.000 0.855 44 Q CB 0.412 29.153 28.738 0.005 0.000 0.918 44 Q HN 0.294 nan 8.270 nan 0.000 0.444 45 K N -1.006 119.309 120.400 -0.142 0.000 2.214 45 K HA 0.057 4.377 4.320 -0.000 0.000 0.210 45 K C 1.977 178.364 176.600 -0.355 0.000 1.036 45 K CA 0.554 56.679 56.287 -0.270 0.000 0.958 45 K CB -0.649 31.631 32.500 -0.366 0.000 0.973 45 K HN 0.257 nan 8.250 nan 0.000 0.466 46 H N 0.570 119.494 119.070 -0.242 0.000 2.270 46 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 46 H C 2.241 177.154 175.328 -0.692 0.000 1.077 46 H CA 1.781 57.540 56.048 -0.482 0.000 1.294 46 H CB -0.383 29.106 29.762 -0.455 0.000 1.371 46 H HN 0.445 nan 8.280 nan 0.000 0.491 47 H N 0.396 119.292 119.070 -0.290 0.000 2.353 47 H HA -0.174 4.382 4.556 -0.000 0.000 0.300 47 H C 2.541 177.734 175.328 -0.225 0.000 1.090 47 H CA 1.287 57.208 56.048 -0.213 0.000 1.327 47 H CB 0.400 30.229 29.762 0.111 0.000 1.383 47 H HN 0.175 nan 8.280 nan 0.000 0.508 48 Q N 0.562 120.243 119.800 -0.199 0.000 2.112 48 Q HA -0.105 4.235 4.340 -0.000 0.000 0.206 48 Q C 2.505 178.378 176.000 -0.212 0.000 0.987 48 Q CA 1.931 57.588 55.803 -0.243 0.000 0.858 48 Q CB -0.860 27.737 28.738 -0.235 0.000 0.905 48 Q HN 0.572 nan 8.270 nan 0.000 0.420 49 G N -1.040 107.588 108.800 -0.288 0.000 2.440 49 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 49 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 49 G C 0.869 175.673 174.900 -0.161 0.000 1.154 49 G CA 1.171 46.111 45.100 -0.265 0.000 0.767 49 G HN 0.438 nan 8.290 nan 0.000 0.552 50 Y N 0.521 120.859 120.300 0.063 0.000 2.200 50 Y HA 0.001 4.551 4.550 -0.000 0.000 0.290 50 Y C 2.990 178.875 175.900 -0.026 0.000 1.137 50 Y CA 0.068 58.250 58.100 0.137 0.000 1.163 50 Y CB -1.091 37.407 38.460 0.063 0.000 0.988 50 Y HN 0.036 nan 8.280 nan 0.000 0.518 51 V N 0.812 120.739 119.914 0.022 0.000 2.255 51 V HA -0.337 3.783 4.120 -0.000 0.000 0.247 51 V C 2.054 178.080 176.094 -0.112 0.000 1.051 51 V CA 2.197 64.393 62.300 -0.174 0.000 1.018 51 V CB -0.715 30.935 31.823 -0.288 0.000 0.641 51 V HN 0.398 nan 8.190 nan 0.000 0.445 52 N N 0.972 119.596 118.700 -0.126 0.000 2.069 52 N HA -0.142 4.598 4.740 -0.000 0.000 0.191 52 N C 1.859 177.269 175.510 -0.167 0.000 1.031 52 N CA 1.783 54.758 53.050 -0.125 0.000 0.852 52 N CB -0.942 37.467 38.487 -0.129 0.000 1.018 52 N HN 0.524 nan 8.380 nan 0.000 0.423 53 G N 0.176 108.767 108.800 -0.350 0.000 2.408 53 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.217 53 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.217 53 G C 1.634 176.406 174.900 -0.212 0.000 1.150 53 G CA 1.085 45.788 45.100 -0.661 0.000 0.776 53 G HN 0.465 nan 8.290 nan 0.000 0.542 54 A N 1.405 124.197 122.820 -0.045 0.000 1.877 54 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 54 A C 2.289 179.938 177.584 0.108 0.000 1.186 54 A CA 1.888 53.974 52.037 0.081 0.000 0.620 54 A CB -0.453 18.545 19.000 -0.004 0.000 0.822 54 A HN 0.338 nan 8.150 nan 0.000 0.443 55 N N 0.496 119.247 118.700 0.086 0.000 2.166 55 N HA -0.088 4.652 4.740 -0.000 0.000 0.186 55 N C 1.860 177.405 175.510 0.058 0.000 1.019 55 N CA 1.521 54.627 53.050 0.094 0.000 0.856 55 N CB -0.608 37.912 38.487 0.055 0.000 0.993 55 N HN 0.473 nan 8.380 nan 0.000 0.426 56 A N 0.966 123.800 122.820 0.023 0.000 1.902 56 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 56 A C 2.363 179.979 177.584 0.054 0.000 1.181 56 A CA 1.906 53.957 52.037 0.023 0.000 0.623 56 A CB -0.777 18.219 19.000 -0.006 0.000 0.818 56 A HN 0.316 nan 8.150 nan 0.000 0.443 57 A N -0.302 122.565 122.820 0.078 0.000 1.898 57 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 57 A C 2.156 179.800 177.584 0.100 0.000 1.181 57 A CA 1.410 53.508 52.037 0.101 0.000 0.620 57 A CB -0.611 18.473 19.000 0.140 0.000 0.819 57 A HN 0.459 nan 8.150 nan 0.000 0.442 58 L N -0.770 120.521 121.223 0.113 0.000 2.079 58 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 58 L C 2.644 179.569 176.870 0.091 0.000 1.081 58 L CA 1.725 56.634 54.840 0.115 0.000 0.752 58 L CB -0.411 41.733 42.059 0.142 0.000 0.896 58 L HN 0.486 nan 8.230 nan 0.000 0.433 59 E N 0.754 120.999 120.200 0.075 0.000 2.077 59 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 59 E C 2.064 178.706 176.600 0.070 0.000 0.989 59 E CA 1.535 57.971 56.400 0.061 0.000 0.800 59 E CB 0.055 29.781 29.700 0.044 0.000 0.746 59 E HN 0.284 nan 8.360 nan 0.000 0.452 60 K N -0.273 120.171 120.400 0.074 0.000 2.057 60 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 60 K C 2.247 178.917 176.600 0.117 0.000 1.050 60 K CA 1.331 57.667 56.287 0.081 0.000 0.935 60 K CB -0.188 32.350 32.500 0.063 0.000 0.715 60 K HN 0.159 nan 8.250 nan 0.000 0.439 61 L N 0.954 122.247 121.223 0.118 0.000 2.046 61 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 61 L C 2.628 179.610 176.870 0.187 0.000 1.077 61 L CA 1.313 56.251 54.840 0.164 0.000 0.747 61 L CB -0.357 41.783 42.059 0.134 0.000 0.896 61 L HN 0.284 nan 8.230 nan 0.000 0.432 62 E N 0.497 120.770 120.200 0.123 0.000 2.077 62 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 62 E C 2.214 178.861 176.600 0.079 0.000 0.989 62 E CA 1.264 57.716 56.400 0.087 0.000 0.800 62 E CB 0.115 29.851 29.700 0.060 0.000 0.746 62 E HN 0.305 nan 8.360 nan 0.000 0.452 63 K N -0.385 120.073 120.400 0.096 0.000 2.097 63 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 63 K C 1.995 178.663 176.600 0.113 0.000 1.049 63 K CA 1.274 57.613 56.287 0.086 0.000 0.933 63 K CB -0.229 32.324 32.500 0.088 0.000 0.717 63 K HN 0.128 nan 8.250 nan 0.000 0.442 64 F N 1.591 121.554 119.950 0.021 0.000 2.113 64 F HA -0.111 4.416 4.527 -0.000 0.000 0.297 64 F C 1.933 177.744 175.800 0.018 0.000 1.103 64 F CA 1.340 59.352 58.000 0.020 0.000 1.248 64 F CB -0.091 38.922 39.000 0.023 0.000 0.999 64 F HN -0.131 nan 8.300 nan 0.000 0.475 65 R N 0.442 120.857 120.500 -0.143 0.000 2.127 65 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 65 R C 1.924 178.097 176.300 -0.211 0.000 1.134 65 R CA 1.702 57.663 56.100 -0.231 0.000 0.975 65 R CB -0.336 29.948 30.300 -0.027 0.000 0.865 65 R HN 0.311 nan 8.270 nan 0.000 0.447 66 K N -0.630 119.693 120.400 -0.128 0.000 2.459 66 K HA 0.069 4.389 4.320 -0.000 0.000 0.193 66 K C 0.804 177.336 176.600 -0.114 0.000 1.030 66 K CA 0.549 56.780 56.287 -0.093 0.000 1.026 66 K CB 0.584 33.059 32.500 -0.040 0.000 0.809 66 K HN 0.362 nan 8.250 nan 0.000 0.504 67 G N 1.888 110.577 108.800 -0.184 0.000 2.160 67 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.251 67 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.251 67 G C 0.470 175.337 174.900 -0.055 0.000 1.008 67 G CA 0.633 45.641 45.100 -0.154 0.000 0.724 67 G HN 0.455 nan 8.290 nan 0.000 0.514 68 E N -0.583 119.603 120.200 -0.024 0.000 2.190 68 E HA 0.527 4.877 4.350 -0.000 0.000 0.191 68 E C 1.375 178.000 176.600 0.042 0.000 0.978 68 E CA 1.079 57.485 56.400 0.011 0.000 0.839 68 E CB 0.139 29.848 29.700 0.014 0.000 0.787 68 E HN 1.028 nan 8.360 nan 0.000 0.473 69 A N -0.076 122.793 122.820 0.083 0.000 2.594 69 A HA 0.449 4.769 4.320 -0.000 0.000 0.291 69 A C -1.083 176.620 177.584 0.197 0.000 1.105 69 A CA -0.901 51.202 52.037 0.110 0.000 0.694 69 A CB 1.388 20.444 19.000 0.093 0.000 1.291 69 A HN -0.050 nan 8.150 nan 0.000 0.410 70 Q N -0.209 119.683 119.800 0.154 0.000 2.396 70 Q HA 0.606 4.946 4.340 -0.000 0.000 0.221 70 Q C -0.802 175.249 176.000 0.085 0.000 1.025 70 Q CA -0.013 55.888 55.803 0.162 0.000 0.946 70 Q CB 1.584 30.375 28.738 0.088 0.000 1.224 70 Q HN 0.695 nan 8.270 nan 0.000 0.539 71 I N 0.214 120.755 120.570 -0.048 0.000 2.775 71 I HA 0.094 4.263 4.170 -0.000 0.000 0.295 71 I C -1.377 174.637 176.117 -0.172 0.000 1.287 71 I CA -0.535 60.667 61.300 -0.163 0.000 1.029 71 I CB 2.329 40.090 38.000 -0.398 0.000 1.282 71 I HN 0.426 nan 8.210 nan 0.000 0.426 72 D N 6.893 127.227 120.400 -0.109 0.000 2.453 72 D HA 0.104 4.744 4.640 -0.000 0.000 0.223 72 D C 0.883 177.116 176.300 -0.113 0.000 1.183 72 D CA -0.017 53.928 54.000 -0.092 0.000 0.933 72 D CB 0.871 41.643 40.800 -0.047 0.000 1.038 72 D HN 0.532 nan 8.370 nan 0.000 0.513 73 I N 4.270 124.742 120.570 -0.164 0.000 2.264 73 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 73 I C 2.337 178.408 176.117 -0.076 0.000 1.111 73 I CA 1.268 62.470 61.300 -0.163 0.000 1.382 73 I CB -0.070 37.807 38.000 -0.206 0.000 1.060 73 I HN 0.362 nan 8.210 nan 0.000 0.418 74 R N 0.350 120.817 120.500 -0.054 0.000 2.073 74 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 74 R C 2.273 178.565 176.300 -0.012 0.000 1.134 74 R CA 1.602 57.687 56.100 -0.025 0.000 0.952 74 R CB -0.460 29.828 30.300 -0.021 0.000 0.850 74 R HN 0.432 nan 8.270 nan 0.000 0.433 75 A N 0.300 123.110 122.820 -0.017 0.000 1.858 75 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 75 A C 2.285 179.879 177.584 0.017 0.000 1.190 75 A CA 1.797 53.833 52.037 -0.002 0.000 0.617 75 A CB -0.698 18.298 19.000 -0.006 0.000 0.827 75 A HN 0.237 nan 8.150 nan 0.000 0.443 76 V N 0.186 120.104 119.914 0.007 0.000 2.343 76 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 76 V C 2.525 178.651 176.094 0.053 0.000 1.051 76 V CA 1.843 64.162 62.300 0.031 0.000 1.036 76 V CB -0.790 31.037 31.823 0.007 0.000 0.654 76 V HN 0.542 nan 8.190 nan 0.000 0.451 77 L N -0.748 120.494 121.223 0.032 0.000 2.156 77 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 77 L C 2.779 179.687 176.870 0.064 0.000 1.095 77 L CA 1.337 56.205 54.840 0.047 0.000 0.770 77 L CB -0.550 41.526 42.059 0.028 0.000 0.914 77 L HN 0.241 nan 8.230 nan 0.000 0.439 78 R N 0.110 120.643 120.500 0.055 0.000 2.073 78 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 78 R C 1.940 178.305 176.300 0.109 0.000 1.134 78 R CA 1.672 57.812 56.100 0.066 0.000 0.952 78 R CB -0.299 30.021 30.300 0.033 0.000 0.850 78 R HN 0.313 nan 8.270 nan 0.000 0.433 79 D N 0.677 121.148 120.400 0.117 0.000 2.104 79 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 79 D C 1.811 178.279 176.300 0.279 0.000 0.994 79 D CA 0.934 55.055 54.000 0.202 0.000 0.830 79 D CB -0.274 40.647 40.800 0.202 0.000 0.959 79 D HN 0.054 nan 8.370 nan 0.000 0.452 80 L N 0.495 121.836 121.223 0.196 0.000 2.017 80 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 80 L C 2.274 179.229 176.870 0.142 0.000 1.073 80 L CA 1.737 56.681 54.840 0.173 0.000 0.745 80 L CB -1.006 41.127 42.059 0.122 0.000 0.894 80 L HN -0.077 nan 8.230 nan 0.000 0.432 81 S N -1.144 114.629 115.700 0.122 0.000 2.365 81 S HA -0.294 4.176 4.470 -0.000 0.000 0.225 81 S C 2.041 176.708 174.600 0.112 0.000 1.039 81 S CA 1.839 60.096 58.200 0.096 0.000 1.033 81 S CB -0.760 62.500 63.200 0.099 0.000 0.887 81 S HN 0.567 nan 8.310 nan 0.000 0.447 82 F N 1.340 121.296 119.950 0.010 0.000 2.075 82 F HA -0.087 4.440 4.527 -0.000 0.000 0.297 82 F C 2.145 177.916 175.800 -0.048 0.000 1.113 82 F CA 2.409 60.395 58.000 -0.023 0.000 1.218 82 F CB -0.751 38.178 39.000 -0.118 0.000 0.984 82 F HN 0.374 nan 8.300 nan 0.000 0.472 83 H N -1.004 118.139 119.070 0.121 0.000 2.395 83 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 83 H C 1.947 177.205 175.328 -0.116 0.000 1.070 83 H CA 1.243 57.294 56.048 0.004 0.000 1.356 83 H CB -0.224 29.670 29.762 0.220 0.000 1.401 83 H HN 0.293 nan 8.280 nan 0.000 0.524 84 L N 1.043 122.268 121.223 0.002 0.000 2.012 84 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 84 L C 1.389 178.133 176.870 -0.210 0.000 1.073 84 L CA 1.818 56.568 54.840 -0.150 0.000 0.748 84 L CB -0.587 41.384 42.059 -0.147 0.000 0.891 84 L HN 0.189 nan 8.230 nan 0.000 0.431 85 N N -0.728 117.837 118.700 -0.226 0.000 2.120 85 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 85 N C 1.803 177.016 175.510 -0.495 0.000 1.024 85 N CA 1.165 54.032 53.050 -0.305 0.000 0.852 85 N CB -0.521 37.870 38.487 -0.160 0.000 1.003 85 N HN 0.513 nan 8.380 nan 0.000 0.424 86 G N 0.274 108.621 108.800 -0.755 0.000 2.491 86 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.218 86 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.218 86 G C 1.394 176.018 174.900 -0.460 0.000 1.180 86 G CA 1.492 45.785 45.100 -1.345 0.000 0.774 86 G HN 0.404 nan 8.290 nan 0.000 0.562 87 H N 0.830 119.736 119.070 -0.273 0.000 2.321 87 H HA 0.080 4.636 4.556 -0.000 0.000 0.300 87 H C 2.523 177.796 175.328 -0.091 0.000 1.087 87 H CA 1.519 57.552 56.048 -0.026 0.000 1.319 87 H CB -0.351 29.409 29.762 -0.003 0.000 1.379 87 H HN 0.355 nan 8.280 nan 0.000 0.501 88 I N -0.205 120.138 120.570 -0.378 0.000 2.179 88 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 88 I C 2.399 178.272 176.117 -0.407 0.000 1.088 88 I CA 1.152 62.203 61.300 -0.414 0.000 1.357 88 I CB -0.231 37.557 38.000 -0.353 0.000 1.051 88 I HN 0.232 nan 8.210 nan 0.000 0.409 89 L N -0.525 120.365 121.223 -0.555 0.000 2.056 89 L HA -0.216 4.124 4.340 -0.000 0.000 0.207 89 L C 2.566 179.014 176.870 -0.703 0.000 1.078 89 L CA 1.413 55.751 54.840 -0.836 0.000 0.749 89 L CB -0.821 40.290 42.059 -1.579 0.000 0.901 89 L HN 0.281 nan 8.230 nan 0.000 0.433 90 H N -1.177 117.557 119.070 -0.561 0.000 2.423 90 H HA -0.099 4.457 4.556 -0.000 0.000 0.297 90 H C 2.534 177.508 175.328 -0.589 0.000 1.075 90 H CA 1.446 57.109 56.048 -0.642 0.000 1.342 90 H CB 0.056 29.236 29.762 -0.969 0.000 1.395 90 H HN 0.172 nan 8.280 nan 0.000 0.530 91 S N -0.247 115.366 115.700 -0.145 0.000 2.383 91 S HA -0.085 4.385 4.470 -0.000 0.000 0.227 91 S C 2.073 176.695 174.600 0.036 0.000 1.026 91 S CA 1.043 59.312 58.200 0.115 0.000 0.981 91 S CB -0.062 63.162 63.200 0.039 0.000 0.818 91 S HN 0.320 nan 8.310 nan 0.000 0.472 92 I N 0.096 120.619 120.570 -0.078 0.000 2.406 92 I HA -0.072 4.098 4.170 -0.000 0.000 0.249 92 I C 2.032 178.169 176.117 0.034 0.000 1.122 92 I CA 0.690 61.975 61.300 -0.025 0.000 1.431 92 I CB -0.288 37.667 38.000 -0.074 0.000 1.087 92 I HN 0.192 nan 8.210 nan 0.000 0.424 93 F N 1.425 121.240 119.950 -0.225 0.000 2.091 93 F HA -0.247 4.280 4.527 -0.000 0.000 0.299 93 F C 2.019 177.818 175.800 -0.003 0.000 1.103 93 F CA 1.522 59.420 58.000 -0.170 0.000 1.228 93 F CB -0.598 38.174 39.000 -0.381 0.000 0.984 93 F HN 0.033 nan 8.300 nan 0.000 0.477 94 W N 1.348 122.725 121.300 0.128 0.000 2.354 94 W HA -0.114 4.546 4.660 -0.000 0.000 0.315 94 W C -0.234 176.323 176.519 0.064 0.000 1.206 94 W CA 0.892 58.264 57.345 0.045 0.000 1.290 94 W CB -2.320 27.177 29.460 0.062 0.000 1.152 94 W HN 0.017 nan 8.180 nan 0.000 0.489 95 P HA -0.110 nan 4.420 nan 0.000 0.229 95 P C 0.415 177.771 177.300 0.094 0.000 1.160 95 P CA 1.404 64.603 63.100 0.166 0.000 0.777 95 P CB -0.303 31.468 31.700 0.119 0.000 0.814 96 N N -0.917 117.815 118.700 0.054 0.000 2.430 96 N HA -0.035 4.705 4.740 -0.000 0.000 0.186 96 N C 0.797 176.235 175.510 -0.121 0.000 1.032 96 N CA 0.548 53.584 53.050 -0.023 0.000 0.893 96 N CB -0.177 38.345 38.487 0.058 0.000 0.957 96 N HN 0.249 nan 8.380 nan 0.000 0.442 97 M N -0.413 119.160 119.600 -0.046 0.000 2.716 97 M HA 0.630 5.110 4.480 -0.000 0.000 0.307 97 M C -1.082 175.196 176.300 -0.036 0.000 1.223 97 M CA -0.725 54.496 55.300 -0.131 0.000 0.871 97 M CB 2.612 35.129 32.600 -0.139 0.000 1.739 97 M HN -0.197 nan 8.290 nan 0.000 0.475 98 A N 1.159 123.858 122.820 -0.202 0.000 2.604 98 A HA 0.821 5.141 4.320 -0.000 0.000 0.295 98 A C -2.991 174.443 177.584 -0.251 0.000 1.067 98 A CA -1.452 50.476 52.037 -0.182 0.000 0.683 98 A CB 1.117 20.083 19.000 -0.057 0.000 1.281 98 A HN 0.431 nan 8.150 nan 0.000 0.407 99 P HA 0.186 nan 4.420 nan 0.000 0.264 99 P C -2.475 174.791 177.300 -0.058 0.000 1.179 99 P CA -0.149 62.871 63.100 -0.133 0.000 0.763 99 P CB -0.409 31.250 31.700 -0.068 0.000 0.806 100 P HA -0.127 nan 4.420 nan 0.000 0.261 100 P C 1.234 178.551 177.300 0.029 0.000 1.165 100 P CA 1.945 65.074 63.100 0.049 0.000 0.759 100 P CB -0.076 31.735 31.700 0.186 0.000 0.772 101 G N 3.367 112.175 108.800 0.015 0.000 3.909 101 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.218 101 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.218 101 G C 1.343 176.246 174.900 0.006 0.000 1.404 101 G CA 0.641 45.750 45.100 0.016 0.000 0.905 101 G HN 0.536 nan 8.290 nan 0.000 0.589 102 K N 2.234 122.635 120.400 0.002 0.000 2.362 102 K HA 0.271 4.591 4.320 -0.000 0.000 0.202 102 K C 1.027 177.623 176.600 -0.006 0.000 1.045 102 K CA 1.747 58.035 56.287 0.000 0.000 0.936 102 K CB -0.629 31.872 32.500 0.001 0.000 0.747 102 K HN 1.680 nan 8.250 nan 0.000 0.467 103 G N -2.765 106.021 108.800 -0.024 0.000 2.299 103 G HA2 0.450 4.410 3.960 -0.000 0.000 0.312 103 G HA3 0.450 4.410 3.960 -0.000 0.000 0.312 103 G C -0.258 174.595 174.900 -0.078 0.000 1.654 103 G CA -0.272 44.809 45.100 -0.031 0.000 0.912 103 G HN 0.319 nan 8.290 nan 0.000 0.667 104 G N -0.368 108.416 108.800 -0.026 0.000 2.767 104 G HA2 0.504 4.464 3.960 -0.000 0.000 0.228 104 G HA3 0.504 4.464 3.960 -0.000 0.000 0.228 104 G C 0.515 175.450 174.900 0.058 0.000 1.271 104 G CA 0.932 45.993 45.100 -0.065 0.000 1.029 104 G HN 1.579 nan 8.290 nan 0.000 0.543 105 G N -0.026 108.873 108.800 0.164 0.000 2.930 105 G HA2 0.587 4.547 3.960 -0.000 0.000 0.209 105 G HA3 0.587 4.547 3.960 -0.000 0.000 0.209 105 G C 0.047 174.966 174.900 0.032 0.000 2.018 105 G CA -0.166 44.987 45.100 0.088 0.000 0.751 105 G HN 0.308 nan 8.290 nan 0.000 0.770 106 K N 1.061 121.311 120.400 -0.250 0.000 2.267 106 K HA 0.443 4.763 4.320 -0.000 0.000 0.246 106 K C -2.531 173.428 176.600 -1.068 0.000 0.954 106 K CA -1.646 54.156 56.287 -0.807 0.000 0.824 106 K CB 2.453 34.557 32.500 -0.660 0.000 1.167 106 K HN 0.176 nan 8.250 nan 0.000 0.431 107 P HA 0.131 nan 4.420 nan 0.000 0.274 107 P C -0.494 176.412 177.300 -0.657 0.000 1.237 107 P CA -0.262 62.018 63.100 -1.367 0.000 0.793 107 P CB 1.046 31.750 31.700 -1.660 0.000 0.977 108 G N -0.935 107.643 108.800 -0.370 0.000 3.140 108 G HA2 0.614 4.574 3.960 -0.000 0.000 0.271 108 G HA3 0.614 4.574 3.960 -0.000 0.000 0.271 108 G C 0.117 174.925 174.900 -0.153 0.000 1.370 108 G CA -0.314 44.651 45.100 -0.225 0.000 1.014 108 G HN 0.758 nan 8.290 nan 0.000 0.541 109 G N -0.179 108.560 108.800 -0.102 0.000 2.594 109 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.297 109 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.297 109 G C 1.267 176.131 174.900 -0.059 0.000 1.273 109 G CA 0.781 45.843 45.100 -0.064 0.000 0.974 109 G HN 0.709 nan 8.290 nan 0.000 0.552 110 K N -0.732 119.650 120.400 -0.030 0.000 2.057 110 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 110 K C 2.650 179.248 176.600 -0.002 0.000 1.049 110 K CA 1.630 57.911 56.287 -0.010 0.000 0.931 110 K CB -0.373 32.130 32.500 0.006 0.000 0.714 110 K HN 0.428 nan 8.250 nan 0.000 0.440 111 I N 1.370 121.935 120.570 -0.008 0.000 2.208 111 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 111 I C 2.066 178.120 176.117 -0.105 0.000 1.097 111 I CA 1.467 62.763 61.300 -0.006 0.000 1.363 111 I CB -0.433 37.603 38.000 0.059 0.000 1.051 111 I HN 0.101 nan 8.210 nan 0.000 0.413 112 A N -0.105 122.603 122.820 -0.187 0.000 1.902 112 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 112 A C 2.022 179.541 177.584 -0.109 0.000 1.181 112 A CA 2.116 54.015 52.037 -0.229 0.000 0.623 112 A CB -0.945 17.895 19.000 -0.267 0.000 0.818 112 A HN 0.500 nan 8.150 nan 0.000 0.443 113 D N 0.141 120.498 120.400 -0.072 0.000 2.097 113 D HA -0.113 4.527 4.640 -0.000 0.000 0.195 113 D C 1.966 178.251 176.300 -0.025 0.000 0.989 113 D CA 1.119 55.091 54.000 -0.047 0.000 0.827 113 D CB -0.358 40.418 40.800 -0.040 0.000 0.966 113 D HN 0.444 nan 8.370 nan 0.000 0.456 114 L N 0.333 121.577 121.223 0.035 0.000 2.156 114 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 114 L C 2.518 179.534 176.870 0.243 0.000 1.095 114 L CA 0.427 55.346 54.840 0.132 0.000 0.770 114 L CB -0.228 42.013 42.059 0.302 0.000 0.914 114 L HN 0.008 nan 8.230 nan 0.000 0.439 115 I N 0.254 120.937 120.570 0.188 0.000 2.226 115 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 115 I C 2.209 178.510 176.117 0.307 0.000 1.100 115 I CA 1.170 62.639 61.300 0.283 0.000 1.374 115 I CB -0.320 37.638 38.000 -0.071 0.000 1.057 115 I HN 0.340 nan 8.210 nan 0.000 0.413 116 N N 0.901 119.673 118.700 0.119 0.000 2.104 116 N HA -0.226 4.514 4.740 -0.000 0.000 0.190 116 N C 1.735 177.250 175.510 0.008 0.000 1.024 116 N CA 1.219 54.312 53.050 0.073 0.000 0.853 116 N CB -0.345 38.145 38.487 0.005 0.000 1.008 116 N HN 0.329 nan 8.380 nan 0.000 0.424 117 K N -0.353 119.981 120.400 -0.111 0.000 2.032 117 K HA -0.088 4.232 4.320 -0.000 0.000 0.209 117 K C 1.323 177.681 176.600 -0.403 0.000 1.048 117 K CA 1.308 57.387 56.287 -0.348 0.000 0.927 117 K CB -0.104 32.014 32.500 -0.637 0.000 0.712 117 K HN 0.063 nan 8.250 nan 0.000 0.441 118 F N -1.096 118.807 119.950 -0.078 0.000 2.446 118 F HA 0.122 4.649 4.527 -0.000 0.000 0.292 118 F C 1.324 176.851 175.800 -0.455 0.000 1.096 118 F CA 0.406 58.212 58.000 -0.323 0.000 1.438 118 F CB 0.173 38.868 39.000 -0.508 0.000 1.107 118 F HN -0.055 nan 8.300 nan 0.000 0.546 119 F N -1.147 118.955 119.950 0.253 0.000 2.682 119 F HA 0.453 4.980 4.527 -0.000 0.000 0.308 119 F C 1.881 177.760 175.800 0.132 0.000 1.093 119 F CA 0.412 58.544 58.000 0.221 0.000 1.244 119 F CB 0.204 39.398 39.000 0.323 0.000 1.052 119 F HN 0.059 nan 8.300 nan 0.000 0.573 120 G N 0.583 109.505 108.800 0.203 0.000 2.812 120 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 120 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 120 G C 0.379 175.347 174.900 0.115 0.000 1.275 120 G CA 0.237 45.407 45.100 0.118 0.000 0.769 120 G HN 0.739 nan 8.290 nan 0.000 0.527 121 S N -1.227 114.572 115.700 0.164 0.000 2.625 121 S HA 0.662 5.132 4.470 -0.000 0.000 0.271 121 S C 0.352 175.069 174.600 0.196 0.000 1.161 121 S CA 0.375 58.658 58.200 0.138 0.000 0.820 121 S CB 1.289 64.539 63.200 0.084 0.000 1.137 121 S HN 1.326 nan 8.310 nan 0.000 0.470 122 F N 1.792 121.748 119.950 0.010 0.000 2.186 122 F HA 0.099 4.626 4.527 -0.000 0.000 0.299 122 F C 1.974 177.786 175.800 0.021 0.000 1.090 122 F CA 2.039 60.035 58.000 -0.006 0.000 1.307 122 F CB -0.637 38.282 39.000 -0.135 0.000 1.019 122 F HN 0.748 nan 8.300 nan 0.000 0.489 123 E N 0.471 120.557 120.200 -0.189 0.000 2.085 123 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 123 E C 2.179 178.633 176.600 -0.242 0.000 0.994 123 E CA 1.278 57.500 56.400 -0.296 0.000 0.801 123 E CB -0.279 29.350 29.700 -0.118 0.000 0.743 123 E HN 0.124 nan 8.360 nan 0.000 0.453 124 K N -0.129 120.226 120.400 -0.075 0.000 2.097 124 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 124 K C 2.052 178.651 176.600 -0.001 0.000 1.050 124 K CA 0.763 57.051 56.287 0.001 0.000 0.938 124 K CB -0.475 32.091 32.500 0.110 0.000 0.718 124 K HN 0.201 nan 8.250 nan 0.000 0.442 125 F N 2.174 122.028 119.950 -0.160 0.000 2.102 125 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 125 F C 2.318 177.929 175.800 -0.314 0.000 1.105 125 F CA 1.769 59.550 58.000 -0.365 0.000 1.239 125 F CB -0.198 38.538 39.000 -0.440 0.000 0.991 125 F HN -0.089 nan 8.300 nan 0.000 0.474 126 K N 0.422 120.398 120.400 -0.706 0.000 2.063 126 K HA -0.277 4.043 4.320 -0.000 0.000 0.208 126 K C 2.313 178.615 176.600 -0.498 0.000 1.048 126 K CA 1.902 57.599 56.287 -0.984 0.000 0.928 126 K CB -0.455 31.198 32.500 -1.412 0.000 0.713 126 K HN 0.523 nan 8.250 nan 0.000 0.442 127 E N 0.615 120.601 120.200 -0.355 0.000 2.051 127 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 127 E C 1.950 178.484 176.600 -0.110 0.000 0.991 127 E CA 1.431 57.724 56.400 -0.178 0.000 0.799 127 E CB 0.001 29.624 29.700 -0.128 0.000 0.748 127 E HN 0.384 nan 8.360 nan 0.000 0.449 128 E N -0.609 119.516 120.200 -0.124 0.000 2.077 128 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 128 E C 1.962 178.507 176.600 -0.092 0.000 0.989 128 E CA 0.919 57.279 56.400 -0.066 0.000 0.800 128 E CB -0.210 29.506 29.700 0.026 0.000 0.746 128 E HN 0.267 nan 8.360 nan 0.000 0.452 129 F N 0.930 120.671 119.950 -0.349 0.000 2.113 129 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 129 F C 2.473 178.248 175.800 -0.043 0.000 1.103 129 F CA 1.613 59.468 58.000 -0.241 0.000 1.248 129 F CB -0.232 38.534 39.000 -0.390 0.000 0.999 129 F HN -0.031 nan 8.300 nan 0.000 0.475 130 S N -0.022 115.857 115.700 0.299 0.000 2.359 130 S HA -0.228 4.242 4.470 -0.000 0.000 0.224 130 S C 1.891 176.489 174.600 -0.002 0.000 1.035 130 S CA 1.260 59.594 58.200 0.222 0.000 1.018 130 S CB -0.398 62.964 63.200 0.270 0.000 0.876 130 S HN 0.415 nan 8.310 nan 0.000 0.448 131 Q N 0.928 120.707 119.800 -0.035 0.000 2.124 131 Q HA 0.049 4.389 4.340 -0.000 0.000 0.202 131 Q C 2.499 178.434 176.000 -0.108 0.000 0.977 131 Q CA 1.383 57.148 55.803 -0.064 0.000 0.850 131 Q CB -0.760 27.949 28.738 -0.049 0.000 0.901 131 Q HN 0.572 nan 8.270 nan 0.000 0.429 132 A N 0.998 123.723 122.820 -0.158 0.000 1.877 132 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 132 A C 2.323 179.757 177.584 -0.251 0.000 1.186 132 A CA 2.044 53.954 52.037 -0.212 0.000 0.620 132 A CB -0.725 18.104 19.000 -0.285 0.000 0.822 132 A HN 0.365 nan 8.150 nan 0.000 0.443 133 A N -0.284 122.341 122.820 -0.325 0.000 1.902 133 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 133 A C 2.101 179.559 177.584 -0.210 0.000 1.181 133 A CA 1.782 53.633 52.037 -0.310 0.000 0.623 133 A CB -0.413 18.364 19.000 -0.372 0.000 0.818 133 A HN 0.542 nan 8.150 nan 0.000 0.443 134 K N -0.295 120.007 120.400 -0.164 0.000 2.217 134 K HA -0.009 4.311 4.320 -0.000 0.000 0.202 134 K C 0.493 177.026 176.600 -0.112 0.000 1.051 134 K CA 1.021 57.230 56.287 -0.130 0.000 0.952 134 K CB -0.043 32.400 32.500 -0.095 0.000 0.736 134 K HN 0.384 nan 8.250 nan 0.000 0.453 135 N N 0.906 119.538 118.700 -0.113 0.000 2.273 135 N HA 0.048 4.788 4.740 -0.000 0.000 0.231 135 N C -0.763 174.684 175.510 -0.106 0.000 1.134 135 N CA 0.052 53.044 53.050 -0.095 0.000 0.856 135 N CB 0.953 39.392 38.487 -0.079 0.000 1.068 135 N HN -0.126 nan 8.380 nan 0.000 0.510 136 V N 1.682 121.519 119.914 -0.128 0.000 2.485 136 V HA -0.022 4.098 4.120 -0.000 0.000 0.287 136 V C 0.820 176.836 176.094 -0.130 0.000 1.022 136 V CA -0.041 62.177 62.300 -0.136 0.000 1.067 136 V CB 0.780 32.506 31.823 -0.162 0.000 0.967 136 V HN 0.206 nan 8.190 nan 0.000 0.479 137 E N 4.567 124.692 120.200 -0.124 0.000 2.152 137 E HA 0.492 4.842 4.350 -0.000 0.000 0.285 137 E C 0.752 177.256 176.600 -0.160 0.000 1.043 137 E CA 0.654 56.982 56.400 -0.121 0.000 0.839 137 E CB 0.554 30.195 29.700 -0.098 0.000 1.069 137 E HN 0.953 nan 8.360 nan 0.000 0.399 138 G N 2.421 111.117 108.800 -0.173 0.000 2.498 138 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.245 138 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.245 138 G C -0.159 174.535 174.900 -0.344 0.000 1.204 138 G CA -0.244 44.711 45.100 -0.243 0.000 0.933 138 G HN 1.102 nan 8.290 nan 0.000 0.574 139 V N -1.099 118.479 119.914 -0.559 0.000 2.713 139 V HA 1.010 5.130 4.120 -0.000 0.000 0.307 139 V C 0.916 176.546 176.094 -0.775 0.000 1.052 139 V CA 0.901 62.659 62.300 -0.902 0.000 0.967 139 V CB 0.893 31.640 31.823 -1.794 0.000 1.019 139 V HN 2.799 nan 8.190 nan 0.000 0.459 140 G N 1.772 110.200 108.800 -0.620 0.000 2.392 140 G HA2 0.461 4.421 3.960 -0.000 0.000 0.260 140 G HA3 0.461 4.421 3.960 -0.000 0.000 0.260 140 G C -2.416 172.400 174.900 -0.140 0.000 1.226 140 G CA -0.570 44.440 45.100 -0.150 0.000 0.913 140 G HN 0.851 nan 8.290 nan 0.000 0.483 141 W N -0.216 121.024 121.300 -0.099 0.000 3.107 141 W HA 0.750 5.409 4.660 -0.000 0.000 0.331 141 W C -0.013 176.357 176.519 -0.247 0.000 1.204 141 W CA -0.309 56.941 57.345 -0.158 0.000 1.184 141 W CB 2.299 31.680 29.460 -0.132 0.000 1.421 141 W HN 0.882 nan 8.180 nan 0.000 0.544 142 A N 3.415 126.161 122.820 -0.124 0.000 2.292 142 A HA 0.902 5.222 4.320 -0.000 0.000 0.319 142 A C -0.770 176.713 177.584 -0.169 0.000 1.206 142 A CA -0.669 51.138 52.037 -0.383 0.000 0.835 142 A CB 0.285 18.709 19.000 -0.961 0.000 1.164 142 A HN 0.702 nan 8.150 nan 0.000 0.505 143 I N 0.014 120.559 120.570 -0.042 0.000 2.828 143 I HA 0.785 4.955 4.170 -0.000 0.000 0.302 143 I C -1.270 175.083 176.117 0.392 0.000 1.101 143 I CA -1.204 60.239 61.300 0.237 0.000 1.031 143 I CB 2.001 40.082 38.000 0.135 0.000 1.231 143 I HN 0.492 nan 8.210 nan 0.000 0.427 144 L N 6.581 128.123 121.223 0.532 0.000 2.296 144 L HA 0.762 5.101 4.340 -0.000 0.000 0.286 144 L C -0.559 176.505 176.870 0.323 0.000 1.023 144 L CA -0.404 54.734 54.840 0.497 0.000 0.812 144 L CB 1.594 44.010 42.059 0.596 0.000 1.223 144 L HN 0.641 nan 8.230 nan 0.000 0.421 145 V N 2.511 122.585 119.914 0.268 0.000 2.864 145 V HA 0.531 4.651 4.120 -0.000 0.000 0.314 145 V C -1.049 175.162 176.094 0.195 0.000 1.073 145 V CA -0.905 61.514 62.300 0.198 0.000 0.956 145 V CB 1.455 33.357 31.823 0.131 0.000 1.023 145 V HN 0.751 nan 8.190 nan 0.000 0.435 146 Y N 2.286 122.627 120.300 0.069 0.000 2.383 146 Y HA 0.534 5.084 4.550 -0.000 0.000 0.344 146 Y C 0.322 176.226 175.900 0.007 0.000 0.986 146 Y CA -0.190 57.928 58.100 0.029 0.000 1.175 146 Y CB 1.059 39.544 38.460 0.041 0.000 1.152 146 Y HN 0.915 nan 8.280 nan 0.000 0.511 147 E N 9.466 129.349 120.200 -0.530 0.000 2.046 147 E HA 0.196 4.546 4.350 -0.000 0.000 0.279 147 E C -2.175 174.036 176.600 -0.649 0.000 0.989 147 E CA -2.482 53.673 56.400 -0.410 0.000 0.798 147 E CB 1.458 30.995 29.700 -0.272 0.000 1.086 147 E HN 0.513 nan 8.360 nan 0.000 0.399 148 P HA -0.099 nan 4.420 nan 0.000 0.225 148 P C 1.426 178.652 177.300 -0.124 0.000 1.156 148 P CA 0.194 63.157 63.100 -0.228 0.000 0.787 148 P CB 0.454 32.199 31.700 0.075 0.000 0.802 149 L N 0.716 121.869 121.223 -0.117 0.000 1.994 149 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 149 L C 1.758 178.590 176.870 -0.065 0.000 1.071 149 L CA 2.110 56.911 54.840 -0.064 0.000 0.745 149 L CB -1.008 41.020 42.059 -0.052 0.000 0.892 149 L HN -0.185 nan 8.230 nan 0.000 0.431 150 E N -0.194 119.943 120.200 -0.106 0.000 2.501 150 E HA 0.087 4.437 4.350 -0.000 0.000 0.201 150 E C -0.377 176.162 176.600 -0.102 0.000 1.016 150 E CA 0.064 56.417 56.400 -0.077 0.000 0.920 150 E CB 0.268 29.931 29.700 -0.062 0.000 1.023 150 E HN 0.490 nan 8.360 nan 0.000 0.474 151 E N 1.300 121.369 120.200 -0.218 0.000 2.287 151 E HA -0.228 4.122 4.350 -0.000 0.000 0.229 151 E C -0.109 176.363 176.600 -0.213 0.000 1.194 151 E CA 0.456 56.710 56.400 -0.242 0.000 0.704 151 E CB -1.448 28.302 29.700 0.084 0.000 1.216 151 E HN 0.421 nan 8.360 nan 0.000 0.381 152 Q N -0.647 118.856 119.800 -0.495 0.000 2.484 152 Q HA 0.719 5.059 4.340 -0.000 0.000 0.285 152 Q C -0.559 174.998 176.000 -0.737 0.000 1.097 152 Q CA -1.149 54.163 55.803 -0.819 0.000 0.802 152 Q CB 1.505 29.738 28.738 -0.842 0.000 1.444 152 Q HN 0.156 nan 8.270 nan 0.000 0.429 153 L N 1.768 122.395 121.223 -0.994 0.000 2.326 153 L HA 0.494 4.834 4.340 -0.000 0.000 0.278 153 L C -0.581 176.174 176.870 -0.191 0.000 1.092 153 L CA -0.504 54.164 54.840 -0.287 0.000 0.810 153 L CB 0.523 42.645 42.059 0.104 0.000 1.153 153 L HN 0.502 nan 8.230 nan 0.000 0.439 154 L N 4.013 125.285 121.223 0.082 0.000 2.409 154 L HA 0.554 4.894 4.340 -0.000 0.000 0.262 154 L C -0.564 176.510 176.870 0.340 0.000 0.992 154 L CA -0.567 54.379 54.840 0.176 0.000 0.817 154 L CB 2.724 44.807 42.059 0.040 0.000 1.350 154 L HN 0.447 nan 8.230 nan 0.000 0.411 155 I N 3.027 123.833 120.570 0.393 0.000 2.396 155 I HA 0.442 4.612 4.170 -0.000 0.000 0.292 155 I C -0.593 175.599 176.117 0.125 0.000 0.999 155 I CA -0.314 61.162 61.300 0.293 0.000 1.310 155 I CB 1.292 39.453 38.000 0.268 0.000 1.404 155 I HN 0.326 nan 8.210 nan 0.000 0.496 156 L N 5.689 126.945 121.223 0.055 0.000 2.388 156 L HA 0.443 4.783 4.340 -0.000 0.000 0.264 156 L C -0.662 176.159 176.870 -0.081 0.000 0.998 156 L CA -0.788 54.045 54.840 -0.012 0.000 0.817 156 L CB 2.144 44.201 42.059 -0.003 0.000 1.338 156 L HN 0.524 nan 8.230 nan 0.000 0.414 157 Q N 2.685 122.427 119.800 -0.096 0.000 2.261 157 Q HA 0.518 4.858 4.340 -0.000 0.000 0.252 157 Q C -1.020 174.910 176.000 -0.117 0.000 0.915 157 Q CA -0.566 55.168 55.803 -0.115 0.000 0.915 157 Q CB 2.287 30.958 28.738 -0.111 0.000 1.204 157 Q HN 0.292 nan 8.270 nan 0.000 0.421 158 I N 2.234 122.749 120.570 -0.090 0.000 2.433 158 I HA 0.288 4.458 4.170 -0.000 0.000 0.292 158 I C 0.089 176.195 176.117 -0.018 0.000 1.001 158 I CA -0.456 60.771 61.300 -0.121 0.000 1.119 158 I CB 1.626 39.515 38.000 -0.185 0.000 1.289 158 I HN 0.605 nan 8.210 nan 0.000 0.438 159 E N 5.526 125.695 120.200 -0.050 0.000 2.242 159 E HA 0.375 4.725 4.350 -0.000 0.000 0.275 159 E C -0.012 176.602 176.600 0.023 0.000 1.002 159 E CA -0.601 55.768 56.400 -0.051 0.000 0.841 159 E CB 1.707 31.355 29.700 -0.086 0.000 1.109 159 E HN 0.388 nan 8.360 nan 0.000 0.394 160 K N 0.417 120.795 120.400 -0.037 0.000 1.824 160 K HA -0.353 3.967 4.320 -0.000 0.000 0.120 160 K C 0.916 177.736 176.600 0.368 0.000 1.268 160 K CA 2.021 58.398 56.287 0.151 0.000 0.420 160 K CB -0.708 31.959 32.500 0.277 0.000 0.586 160 K HN 0.720 nan 8.250 nan 0.000 0.907 161 H N 0.235 119.547 119.070 0.405 0.000 2.885 161 H HA 0.113 4.669 4.556 -0.000 0.000 0.260 161 H C 1.085 176.453 175.328 0.066 0.000 0.985 161 H CA 0.441 56.562 56.048 0.122 0.000 1.210 161 H CB 0.231 29.803 29.762 -0.316 0.000 1.466 161 H HN 0.469 nan 8.280 nan 0.000 0.493 162 N N 0.691 119.514 118.700 0.205 0.000 2.143 162 N HA 0.059 4.799 4.740 -0.000 0.000 0.222 162 N C -0.570 175.023 175.510 0.139 0.000 1.264 162 N CA -0.005 53.173 53.050 0.214 0.000 0.897 162 N CB 0.534 39.133 38.487 0.186 0.000 1.092 162 N HN 0.154 nan 8.380 nan 0.000 0.516 163 L N 1.204 122.444 121.223 0.028 0.000 2.280 163 L HA 0.479 4.819 4.340 -0.000 0.000 0.287 163 L C 0.478 177.279 176.870 -0.115 0.000 1.023 163 L CA -0.356 54.474 54.840 -0.017 0.000 0.819 163 L CB 0.989 43.043 42.059 -0.009 0.000 1.212 163 L HN -0.037 nan 8.230 nan 0.000 0.420 164 M N 0.170 119.721 119.600 -0.080 0.000 3.056 164 M HA -0.147 4.333 4.480 -0.000 0.000 0.224 164 M C -0.005 176.231 176.300 -0.106 0.000 0.551 164 M CA 0.299 55.545 55.300 -0.091 0.000 0.855 164 M CB -1.440 31.100 32.600 -0.100 0.000 3.042 164 M HN 0.661 nan 8.290 nan 0.000 0.310 165 H N 0.768 119.824 119.070 -0.023 0.000 2.929 165 H HA 0.392 4.948 4.556 -0.000 0.000 0.358 165 H C 0.546 175.861 175.328 -0.022 0.000 1.111 165 H CA 1.243 57.272 56.048 -0.032 0.000 1.409 165 H CB 0.593 30.326 29.762 -0.049 0.000 1.373 165 H HN 0.441 nan 8.280 nan 0.000 0.610 166 A N 2.185 125.079 122.820 0.122 0.000 2.276 166 A HA 0.493 4.813 4.320 -0.000 0.000 0.300 166 A C 0.450 178.061 177.584 0.045 0.000 1.235 166 A CA -0.245 51.826 52.037 0.057 0.000 0.867 166 A CB 0.048 19.065 19.000 0.029 0.000 1.137 166 A HN 0.834 nan 8.150 nan 0.000 0.527 167 A N 3.323 126.161 122.820 0.029 0.000 2.580 167 A HA 0.348 4.668 4.320 -0.000 0.000 0.244 167 A C 0.830 178.419 177.584 0.007 0.000 1.045 167 A CA 1.035 53.080 52.037 0.014 0.000 0.761 167 A CB -0.326 18.681 19.000 0.012 0.000 0.962 167 A HN 1.117 nan 8.150 nan 0.000 0.512 168 D N -1.119 119.283 120.400 0.003 0.000 2.495 168 D HA -0.194 4.446 4.640 -0.000 0.000 0.175 168 D C 0.560 176.875 176.300 0.025 0.000 1.040 168 D CA 2.067 56.075 54.000 0.012 0.000 1.049 168 D CB -1.873 38.936 40.800 0.015 0.000 1.105 168 D HN 1.321 nan 8.370 nan 0.000 0.457 169 A N 0.450 123.283 122.820 0.021 0.000 2.445 169 A HA 0.370 4.690 4.320 -0.000 0.000 0.242 169 A C 0.492 178.114 177.584 0.063 0.000 1.075 169 A CA 0.283 52.346 52.037 0.043 0.000 0.777 169 A CB 0.449 19.468 19.000 0.032 0.000 1.013 169 A HN 0.024 nan 8.150 nan 0.000 0.493 170 Q N 1.183 121.058 119.800 0.124 0.000 2.314 170 Q HA 0.356 4.696 4.340 -0.000 0.000 0.259 170 Q C -0.662 175.405 176.000 0.112 0.000 0.951 170 Q CA -0.472 55.396 55.803 0.108 0.000 0.909 170 Q CB 1.484 30.303 28.738 0.136 0.000 1.236 170 Q HN 0.449 nan 8.270 nan 0.000 0.444 171 V N 5.233 125.183 119.914 0.059 0.000 2.479 171 V HA 0.022 4.142 4.120 -0.000 0.000 0.281 171 V C 1.436 177.582 176.094 0.086 0.000 1.031 171 V CA 0.419 62.760 62.300 0.068 0.000 1.038 171 V CB 0.096 31.915 31.823 -0.007 0.000 0.981 171 V HN 0.712 nan 8.190 nan 0.000 0.478 172 L N 4.751 126.058 121.223 0.140 0.000 2.362 172 L HA 0.376 4.716 4.340 -0.000 0.000 0.204 172 L C 0.179 177.131 176.870 0.136 0.000 1.060 172 L CA 0.530 55.454 54.840 0.140 0.000 0.827 172 L CB 0.194 42.364 42.059 0.184 0.000 1.027 172 L HN 0.454 nan 8.230 nan 0.000 0.474 173 L N 0.166 121.504 121.223 0.191 0.000 2.455 173 L HA 0.807 5.147 4.340 -0.000 0.000 0.264 173 L C -1.276 175.785 176.870 0.318 0.000 0.968 173 L CA -0.535 54.429 54.840 0.206 0.000 0.827 173 L CB 1.843 43.995 42.059 0.155 0.000 1.317 173 L HN -0.051 nan 8.230 nan 0.000 0.407 174 A N 4.369 127.399 122.820 0.349 0.000 2.374 174 A HA 0.779 5.099 4.320 -0.000 0.000 0.305 174 A C -2.047 175.813 177.584 0.459 0.000 1.053 174 A CA -0.449 51.826 52.037 0.396 0.000 0.726 174 A CB 1.497 20.628 19.000 0.217 0.000 1.229 174 A HN 0.772 nan 8.150 nan 0.000 0.431 175 L N 2.018 123.376 121.223 0.225 0.000 2.343 175 L HA 0.544 4.884 4.340 -0.000 0.000 0.278 175 L C -0.893 175.755 176.870 -0.370 0.000 0.996 175 L CA -0.295 54.340 54.840 -0.341 0.000 0.831 175 L CB 1.528 43.013 42.059 -0.957 0.000 1.232 175 L HN 0.658 nan 8.230 nan 0.000 0.413 176 D N 3.470 123.376 120.400 -0.823 0.000 2.339 176 D HA 0.175 4.815 4.640 -0.000 0.000 0.256 176 D C 0.658 176.642 176.300 -0.526 0.000 1.214 176 D CA 0.124 53.317 54.000 -1.344 0.000 0.877 176 D CB 1.209 40.869 40.800 -1.901 0.000 1.111 176 D HN 0.426 nan 8.370 nan 0.000 0.478 177 V N 1.706 121.368 119.914 -0.420 0.000 3.121 177 V HA 0.373 4.493 4.120 -0.000 0.000 0.344 177 V C 0.246 176.290 176.094 -0.083 0.000 1.390 177 V CA -1.030 61.217 62.300 -0.088 0.000 1.177 177 V CB -1.136 30.622 31.823 -0.108 0.000 1.163 177 V HN 0.265 nan 8.190 nan 0.000 0.484 178 W N 1.688 122.654 121.300 -0.556 0.000 2.170 178 W HA 0.272 4.932 4.660 -0.000 0.000 0.342 178 W C 1.630 177.725 176.519 -0.707 0.000 1.294 178 W CA 0.298 57.261 57.345 -0.635 0.000 1.246 178 W CB 0.368 29.259 29.460 -0.949 0.000 1.156 178 W HN 0.294 nan 8.180 nan 0.000 0.572 179 E N 0.621 120.541 120.200 -0.467 0.000 2.118 179 E HA -0.295 4.055 4.350 -0.000 0.000 0.195 179 E C 1.929 178.092 176.600 -0.729 0.000 0.992 179 E CA 1.735 57.694 56.400 -0.734 0.000 0.804 179 E CB -0.349 29.076 29.700 -0.457 0.000 0.741 179 E HN 0.661 nan 8.360 nan 0.000 0.458 180 H N -0.597 118.249 119.070 -0.373 0.000 2.545 180 H HA 0.165 4.721 4.556 -0.000 0.000 0.282 180 H C 1.658 176.700 175.328 -0.476 0.000 1.020 180 H CA 0.720 56.542 56.048 -0.377 0.000 1.243 180 H CB 0.036 29.504 29.762 -0.490 0.000 1.377 180 H HN 0.106 nan 8.280 nan 0.000 0.581 181 A N 0.751 123.236 122.820 -0.559 0.000 2.169 181 A HA -0.008 4.312 4.320 -0.000 0.000 0.212 181 A C 1.339 178.742 177.584 -0.301 0.000 1.153 181 A CA 0.741 52.551 52.037 -0.378 0.000 0.756 181 A CB -0.467 18.360 19.000 -0.289 0.000 0.813 181 A HN 0.747 nan 8.150 nan 0.000 0.471 182 Y N -7.531 112.541 120.300 -0.381 0.000 2.472 182 Y HA 0.299 4.849 4.550 -0.000 0.000 0.283 182 Y C 1.527 177.438 175.900 0.017 0.000 1.038 182 Y CA -0.459 57.446 58.100 -0.326 0.000 1.126 182 Y CB -0.269 37.639 38.460 -0.921 0.000 1.374 182 Y HN -0.011 nan 8.280 nan 0.000 0.576 183 Y N 1.906 121.977 120.300 -0.382 0.000 2.165 183 Y HA -0.172 4.378 4.550 -0.000 0.000 0.286 183 Y C 2.077 177.973 175.900 -0.006 0.000 1.155 183 Y CA 2.293 60.293 58.100 -0.166 0.000 1.164 183 Y CB -0.139 38.152 38.460 -0.282 0.000 0.978 183 Y HN 0.215 nan 8.280 nan 0.000 0.513 184 L N -0.357 120.943 121.223 0.130 0.000 2.127 184 L HA -0.267 4.073 4.340 -0.000 0.000 0.211 184 L C 2.443 179.319 176.870 0.010 0.000 1.089 184 L CA 1.943 56.834 54.840 0.085 0.000 0.757 184 L CB -0.396 41.713 42.059 0.083 0.000 0.899 184 L HN 0.340 nan 8.230 nan 0.000 0.434 185 Q N -1.309 118.491 119.800 -0.001 0.000 2.304 185 Q HA -0.079 4.261 4.340 -0.000 0.000 0.204 185 Q C 1.550 177.382 176.000 -0.280 0.000 0.936 185 Q CA 0.763 56.470 55.803 -0.160 0.000 0.878 185 Q CB 0.221 28.832 28.738 -0.212 0.000 0.983 185 Q HN 0.468 nan 8.270 nan 0.000 0.516 186 Y N 0.638 120.956 120.300 0.030 0.000 2.444 186 Y HA 0.176 4.726 4.550 -0.000 0.000 0.249 186 Y C 0.330 176.164 175.900 -0.109 0.000 1.134 186 Y CA -0.518 57.599 58.100 0.028 0.000 1.261 186 Y CB 0.759 39.300 38.460 0.136 0.000 1.143 186 Y HN -0.075 nan 8.280 nan 0.000 0.523 187 K N 0.243 120.495 120.400 -0.247 0.000 2.020 187 K HA -0.348 3.972 4.320 -0.000 0.000 0.142 187 K C 0.922 177.133 176.600 -0.648 0.000 1.458 187 K CA 1.516 57.260 56.287 -0.906 0.000 0.544 187 K CB -1.629 30.578 32.500 -0.488 0.000 0.566 187 K HN 0.480 nan 8.250 nan 0.000 0.927 188 N N 2.275 120.769 118.700 -0.343 0.000 2.443 188 N HA -0.164 4.576 4.740 -0.000 0.000 0.184 188 N C 0.222 175.785 175.510 0.089 0.000 1.037 188 N CA 1.332 54.421 53.050 0.066 0.000 0.896 188 N CB -0.304 38.240 38.487 0.095 0.000 0.959 188 N HN 0.431 nan 8.380 nan 0.000 0.442 189 D N 1.466 121.893 120.400 0.046 0.000 2.608 189 D HA 0.046 4.686 4.640 -0.000 0.000 0.224 189 D C 1.216 177.455 176.300 -0.103 0.000 1.123 189 D CA -0.239 53.774 54.000 0.022 0.000 1.030 189 D CB 0.001 40.849 40.800 0.081 0.000 1.093 189 D HN 0.239 nan 8.370 nan 0.000 0.497 190 R N 1.432 121.773 120.500 -0.265 0.000 2.096 190 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 190 R C 1.933 178.026 176.300 -0.345 0.000 1.127 190 R CA 1.505 57.211 56.100 -0.656 0.000 0.968 190 R CB -0.263 29.687 30.300 -0.584 0.000 0.861 190 R HN 0.403 nan 8.270 nan 0.000 0.440 191 G N 0.179 108.866 108.800 -0.187 0.000 2.476 191 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.218 191 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.218 191 G C 1.489 176.330 174.900 -0.098 0.000 1.164 191 G CA 1.264 46.297 45.100 -0.112 0.000 0.768 191 G HN 0.553 nan 8.290 nan 0.000 0.560 192 S N -0.558 115.091 115.700 -0.085 0.000 2.428 192 S HA -0.103 4.367 4.470 -0.000 0.000 0.230 192 S C 2.131 176.567 174.600 -0.273 0.000 1.014 192 S CA 1.317 59.489 58.200 -0.047 0.000 0.957 192 S CB -0.525 62.747 63.200 0.121 0.000 0.784 192 S HN 0.546 nan 8.310 nan 0.000 0.499 193 Y N 2.783 122.617 120.300 -0.777 0.000 2.163 193 Y HA -0.031 4.519 4.550 -0.000 0.000 0.288 193 Y C 2.174 177.869 175.900 -0.342 0.000 1.136 193 Y CA 1.342 58.845 58.100 -0.994 0.000 1.147 193 Y CB -0.749 37.128 38.460 -0.971 0.000 0.987 193 Y HN 0.115 nan 8.280 nan 0.000 0.509 194 V N 1.058 120.676 119.914 -0.494 0.000 2.295 194 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 194 V C 2.111 178.188 176.094 -0.029 0.000 1.049 194 V CA 2.262 64.331 62.300 -0.385 0.000 1.024 194 V CB -0.770 30.932 31.823 -0.203 0.000 0.648 194 V HN 0.388 nan 8.190 nan 0.000 0.447 195 D N 0.213 120.658 120.400 0.074 0.000 2.133 195 D HA -0.179 4.461 4.640 -0.000 0.000 0.195 195 D C 1.985 178.451 176.300 0.277 0.000 0.997 195 D CA 1.752 55.899 54.000 0.245 0.000 0.840 195 D CB -0.456 40.423 40.800 0.132 0.000 0.947 195 D HN 0.555 nan 8.370 nan 0.000 0.452 196 N N -0.926 117.858 118.700 0.140 0.000 2.416 196 N HA -0.045 4.695 4.740 -0.000 0.000 0.177 196 N C 1.418 176.971 175.510 0.071 0.000 1.036 196 N CA 0.070 53.237 53.050 0.195 0.000 0.901 196 N CB 0.039 38.769 38.487 0.406 0.000 0.976 196 N HN 0.228 nan 8.380 nan 0.000 0.444 197 W N 0.540 121.696 121.300 -0.240 0.000 2.374 197 W HA -0.115 4.545 4.660 -0.000 0.000 0.288 197 W C 0.680 177.003 176.519 -0.327 0.000 1.218 197 W CA 0.871 58.007 57.345 -0.349 0.000 1.245 197 W CB -0.418 28.664 29.460 -0.629 0.000 1.126 197 W HN 0.118 nan 8.180 nan 0.000 0.545 198 W N 0.721 121.885 121.300 -0.227 0.000 2.387 198 W HA -0.175 4.485 4.660 -0.000 0.000 0.272 198 W C 1.832 178.108 176.519 -0.406 0.000 1.224 198 W CA 1.559 58.691 57.345 -0.354 0.000 1.210 198 W CB -0.995 28.442 29.460 -0.038 0.000 1.125 198 W HN -0.064 nan 8.180 nan 0.000 0.572 199 N N -0.401 118.120 118.700 -0.299 0.000 2.512 199 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 199 N C 1.378 176.618 175.510 -0.450 0.000 1.073 199 N CA 1.363 54.119 53.050 -0.491 0.000 0.911 199 N CB -0.036 37.720 38.487 -1.219 0.000 0.964 199 N HN 0.129 nan 8.380 nan 0.000 0.447 200 V N -3.820 115.796 119.914 -0.496 0.000 3.477 200 V HA 0.302 4.422 4.120 -0.000 0.000 0.297 200 V C 0.393 176.158 176.094 -0.549 0.000 1.433 200 V CA -0.418 61.633 62.300 -0.416 0.000 1.052 200 V CB -0.290 31.366 31.823 -0.280 0.000 0.895 200 V HN -0.204 nan 8.190 nan 0.000 0.438 201 V N 3.072 122.510 119.914 -0.794 0.000 2.557 201 V HA -0.012 4.108 4.120 -0.000 0.000 0.301 201 V C 0.795 176.485 176.094 -0.674 0.000 1.026 201 V CA 0.811 62.535 62.300 -0.960 0.000 1.137 201 V CB -0.070 30.962 31.823 -1.318 0.000 0.917 201 V HN 0.745 nan 8.190 nan 0.000 0.484 202 N N 3.927 122.317 118.700 -0.516 0.000 2.719 202 N HA 0.123 4.863 4.740 -0.000 0.000 0.243 202 N C 0.579 175.941 175.510 -0.246 0.000 1.104 202 N CA -0.490 52.399 53.050 -0.269 0.000 0.981 202 N CB 0.248 38.661 38.487 -0.124 0.000 1.290 202 N HN 0.759 nan 8.380 nan 0.000 0.513 203 W N 1.752 123.004 121.300 -0.080 0.000 2.421 203 W HA -0.091 4.569 4.660 -0.000 0.000 0.270 203 W C 1.593 178.083 176.519 -0.048 0.000 1.233 203 W CA -0.135 57.167 57.345 -0.071 0.000 1.226 203 W CB 0.249 29.643 29.460 -0.110 0.000 1.121 203 W HN 0.527 nan 8.180 nan 0.000 0.579 204 D N 0.023 120.510 120.400 0.145 0.000 2.097 204 D HA -0.218 4.422 4.640 -0.000 0.000 0.195 204 D C 1.503 177.843 176.300 0.066 0.000 0.989 204 D CA 1.882 55.934 54.000 0.087 0.000 0.827 204 D CB -0.731 40.102 40.800 0.055 0.000 0.966 204 D HN 0.212 nan 8.370 nan 0.000 0.456 205 D N 0.060 120.484 120.400 0.040 0.000 2.097 205 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 205 D C 2.054 178.380 176.300 0.044 0.000 0.989 205 D CA 1.050 55.069 54.000 0.032 0.000 0.827 205 D CB 0.124 40.933 40.800 0.014 0.000 0.966 205 D HN -0.074 nan 8.370 nan 0.000 0.456 206 V N 0.287 120.229 119.914 0.047 0.000 2.332 206 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 206 V C 2.401 178.573 176.094 0.129 0.000 1.055 206 V CA 2.126 64.484 62.300 0.096 0.000 1.038 206 V CB -0.775 31.129 31.823 0.134 0.000 0.651 206 V HN 0.290 nan 8.190 nan 0.000 0.450 207 E N 0.612 120.894 120.200 0.137 0.000 2.077 207 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 207 E C 2.319 178.951 176.600 0.053 0.000 0.989 207 E CA 1.549 58.005 56.400 0.094 0.000 0.800 207 E CB -0.247 29.501 29.700 0.080 0.000 0.746 207 E HN 0.503 nan 8.360 nan 0.000 0.452 208 R N -0.222 120.306 120.500 0.046 0.000 2.096 208 R HA -0.019 4.321 4.340 -0.000 0.000 0.235 208 R C 2.609 178.920 176.300 0.019 0.000 1.127 208 R CA 1.503 57.619 56.100 0.027 0.000 0.968 208 R CB -0.242 30.074 30.300 0.027 0.000 0.861 208 R HN 0.147 nan 8.270 nan 0.000 0.440 209 R N 0.419 120.938 120.500 0.032 0.000 2.073 209 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 209 R C 2.333 178.638 176.300 0.009 0.000 1.134 209 R CA 1.155 57.271 56.100 0.027 0.000 0.952 209 R CB -0.510 29.818 30.300 0.046 0.000 0.850 209 R HN 0.107 nan 8.270 nan 0.000 0.433 210 L N 1.249 122.488 121.223 0.026 0.000 2.046 210 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 210 L C 2.362 179.187 176.870 -0.074 0.000 1.077 210 L CA 1.848 56.685 54.840 -0.005 0.000 0.747 210 L CB -0.527 41.564 42.059 0.053 0.000 0.896 210 L HN 0.055 nan 8.230 nan 0.000 0.432 211 Q N 0.033 119.810 119.800 -0.039 0.000 2.084 211 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 211 Q C 2.171 178.125 176.000 -0.077 0.000 0.978 211 Q CA 1.923 57.695 55.803 -0.052 0.000 0.844 211 Q CB -0.164 28.561 28.738 -0.022 0.000 0.898 211 Q HN 0.515 nan 8.270 nan 0.000 0.426 212 K N -0.429 119.934 120.400 -0.061 0.000 2.032 212 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 212 K C 2.047 178.577 176.600 -0.116 0.000 1.048 212 K CA 1.328 57.578 56.287 -0.062 0.000 0.927 212 K CB -0.383 32.098 32.500 -0.031 0.000 0.712 212 K HN 0.283 nan 8.250 nan 0.000 0.441 213 A N 1.615 124.325 122.820 -0.183 0.000 1.902 213 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 213 A C 2.167 179.386 177.584 -0.607 0.000 1.181 213 A CA 1.286 53.101 52.037 -0.369 0.000 0.623 213 A CB -0.666 18.065 19.000 -0.448 0.000 0.818 213 A HN 0.178 nan 8.150 nan 0.000 0.443 214 L N -0.309 120.615 121.223 -0.498 0.000 2.191 214 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 214 L C 1.601 178.381 176.870 -0.150 0.000 1.103 214 L CA 0.903 55.544 54.840 -0.331 0.000 0.769 214 L CB -0.570 41.385 42.059 -0.173 0.000 0.908 214 L HN 0.330 nan 8.230 nan 0.000 0.438 215 N N 0.415 119.045 118.700 -0.117 0.000 2.515 215 N HA -0.011 4.729 4.740 -0.000 0.000 0.185 215 N C 1.325 176.814 175.510 -0.035 0.000 1.109 215 N CA 0.986 54.004 53.050 -0.055 0.000 0.903 215 N CB 0.213 38.675 38.487 -0.041 0.000 0.969 215 N HN 0.383 nan 8.380 nan 0.000 0.450 216 G N 0.517 109.287 108.800 -0.049 0.000 2.160 216 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.244 216 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.244 216 G C -0.212 174.691 174.900 0.005 0.000 1.022 216 G CA -0.035 45.067 45.100 0.004 0.000 0.741 216 G HN 0.399 nan 8.290 nan 0.000 0.508 217 Q N -0.658 119.131 119.800 -0.019 0.000 2.248 217 Q HA 0.632 4.972 4.340 -0.000 0.000 0.263 217 Q C 0.702 176.701 176.000 -0.001 0.000 1.007 217 Q CA -1.243 54.556 55.803 -0.007 0.000 0.877 217 Q CB 1.510 30.240 28.738 -0.014 0.000 1.315 217 Q HN 0.221 nan 8.270 nan 0.000 0.454 218 I N 1.596 122.171 120.570 0.008 0.000 2.683 218 I HA -0.031 4.139 4.170 -0.000 0.000 0.286 218 I C 0.545 176.665 176.117 0.004 0.000 1.175 218 I CA 0.397 61.704 61.300 0.011 0.000 1.429 218 I CB 0.305 38.312 38.000 0.011 0.000 1.371 218 I HN 0.731 nan 8.210 nan 0.000 0.569 219 A N 8.376 131.200 122.820 0.007 0.000 3.117 219 A HA 0.513 4.833 4.320 -0.000 0.000 0.255 219 A C 0.200 177.787 177.584 0.005 0.000 1.583 219 A CA -0.093 51.947 52.037 0.005 0.000 1.234 219 A CB -0.553 18.457 19.000 0.017 0.000 1.076 219 A HN 0.673 nan 8.150 nan 0.000 0.653 220 L N -1.368 119.858 121.223 0.005 0.000 2.322 220 L HA 0.513 4.853 4.340 -0.000 0.000 0.252 220 L C 0.774 177.653 176.870 0.015 0.000 1.055 220 L CA -1.175 53.669 54.840 0.008 0.000 0.849 220 L CB 1.493 43.553 42.059 0.002 0.000 1.446 220 L HN 0.501 nan 8.230 nan 0.000 0.416 221 K N -1.039 119.375 120.400 0.023 0.000 3.610 221 K HA -0.233 4.087 4.320 -0.000 0.000 0.283 221 K C -0.571 176.044 176.600 0.025 0.000 1.210 221 K CA 1.203 57.506 56.287 0.026 0.000 1.026 221 K CB -0.901 31.613 32.500 0.022 0.000 1.295 221 K HN 0.362 nan 8.250 nan 0.000 0.468 222 L N 0.000 121.236 121.223 0.022 0.000 2.949 222 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 222 L CA 0.000 54.853 54.840 0.022 0.000 0.813 222 L CB 0.000 42.069 42.059 0.016 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502