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 2qbe_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 2 I N 0.027 120.551 120.570 -0.077 0.000 3.514 2 I HA 0.987 5.157 4.170 -0.000 0.000 0.300 2 I C 0.206 176.148 176.117 -0.291 0.000 1.194 2 I CA -0.537 60.650 61.300 -0.189 0.000 0.968 2 I CB 1.208 39.014 38.000 -0.324 0.000 1.418 2 I HN 0.728 nan 8.210 nan 0.000 0.614 3 G N 1.265 109.605 108.800 -0.767 0.000 2.816 3 G HA2 0.675 4.635 3.960 -0.000 0.000 0.288 3 G HA3 0.675 4.635 3.960 -0.000 0.000 0.288 3 G C -1.200 173.209 174.900 -0.819 0.000 1.334 3 G CA -0.691 44.123 45.100 -0.475 0.000 0.978 3 G HN 0.373 nan 8.290 nan 0.000 0.493 4 L N 0.057 121.180 121.223 -0.167 0.000 2.370 4 L HA 0.519 4.859 4.340 -0.000 0.000 0.266 4 L C -0.103 176.801 176.870 0.057 0.000 1.002 4 L CA -0.964 53.812 54.840 -0.107 0.000 0.818 4 L CB 1.590 43.573 42.059 -0.127 0.000 1.325 4 L HN 0.243 nan 8.230 nan 0.000 0.418 5 V N 1.587 121.487 119.914 -0.025 0.000 2.465 5 V HA 0.791 4.911 4.120 -0.000 0.000 0.279 5 V C 0.677 176.649 176.094 -0.203 0.000 1.045 5 V CA -0.176 61.974 62.300 -0.251 0.000 0.938 5 V CB 1.148 32.556 31.823 -0.692 0.000 0.986 5 V HN 0.974 nan 8.190 nan 0.000 0.467 6 G N 3.834 112.527 108.800 -0.178 0.000 3.105 6 G HA2 0.695 4.655 3.960 -0.000 0.000 0.277 6 G HA3 0.695 4.655 3.960 -0.000 0.000 0.277 6 G C -1.396 173.443 174.900 -0.101 0.000 1.375 6 G CA -0.772 44.265 45.100 -0.105 0.000 0.962 6 G HN 0.553 nan 8.290 nan 0.000 0.541 7 K N 0.196 120.565 120.400 -0.053 0.000 2.443 7 K HA 0.383 4.703 4.320 -0.000 0.000 0.252 7 K C -0.327 176.261 176.600 -0.020 0.000 0.933 7 K CA -0.677 55.590 56.287 -0.033 0.000 0.792 7 K CB 2.143 34.633 32.500 -0.016 0.000 1.185 7 K HN 0.417 nan 8.250 nan 0.000 0.425 8 K N 1.917 122.308 120.400 -0.015 0.000 2.180 8 K HA 0.237 4.557 4.320 -0.000 0.000 0.251 8 K C -0.006 176.591 176.600 -0.006 0.000 1.014 8 K CA 0.087 56.367 56.287 -0.012 0.000 0.913 8 K CB 1.056 33.550 32.500 -0.011 0.000 1.008 8 K HN 0.357 nan 8.250 nan 0.000 0.490 9 V N 0.920 120.830 119.914 -0.006 0.000 5.321 9 V HA -0.008 4.112 4.120 -0.000 0.000 0.711 9 V C 0.674 176.766 176.094 -0.004 0.000 2.295 9 V CA 0.853 63.151 62.300 -0.002 0.000 3.324 9 V CB -0.837 30.985 31.823 -0.000 0.000 0.950 9 V HN 0.979 nan 8.190 nan 0.000 0.479 10 G N 0.996 109.792 108.800 -0.007 0.000 2.190 10 G HA2 0.293 4.253 3.960 -0.000 0.000 0.295 10 G HA3 0.293 4.253 3.960 -0.000 0.000 0.295 10 G C 0.476 175.370 174.900 -0.009 0.000 1.507 10 G CA 0.872 45.966 45.100 -0.009 0.000 1.034 10 G HN 0.879 nan 8.290 nan 0.000 0.483 11 M N 0.020 119.611 119.600 -0.015 0.000 3.915 11 M HA -0.102 4.378 4.480 -0.000 0.000 0.159 11 M C -0.298 175.994 176.300 -0.014 0.000 1.506 11 M CA 0.559 55.849 55.300 -0.017 0.000 1.055 11 M CB -2.492 30.101 32.600 -0.013 0.000 1.336 11 M HN 0.831 nan 8.290 nan 0.000 0.327 12 T N 1.165 115.706 114.554 -0.022 0.000 2.612 12 T HA 0.887 5.237 4.350 -0.000 0.000 0.296 12 T C -0.275 174.394 174.700 -0.050 0.000 1.148 12 T CA -1.217 60.872 62.100 -0.018 0.000 1.077 12 T CB 2.135 71.002 68.868 -0.001 0.000 1.591 12 T HN 0.662 nan 8.240 nan 0.000 0.479 13 R N -0.060 120.406 120.500 -0.057 0.000 2.836 13 R HA 0.865 5.205 4.340 -0.000 0.000 0.269 13 R C -1.502 174.728 176.300 -0.117 0.000 1.010 13 R CA -1.086 54.918 56.100 -0.159 0.000 0.930 13 R CB 1.757 31.865 30.300 -0.321 0.000 1.218 13 R HN 0.680 nan 8.270 nan 0.000 0.473 14 I N 1.813 122.266 120.570 -0.194 0.000 2.595 14 I HA 0.317 4.487 4.170 -0.000 0.000 0.276 14 I C -1.393 174.676 176.117 -0.081 0.000 1.109 14 I CA -0.926 60.344 61.300 -0.048 0.000 1.084 14 I CB 0.681 38.669 38.000 -0.020 0.000 1.206 14 I HN 0.529 nan 8.210 nan 0.000 0.486 15 F N 4.906 124.854 119.950 -0.004 0.000 2.578 15 F HA 0.163 4.690 4.527 -0.000 0.000 0.381 15 F C 1.301 177.099 175.800 -0.004 0.000 1.069 15 F CA 0.436 58.434 58.000 -0.004 0.000 1.231 15 F CB 0.376 39.374 39.000 -0.003 0.000 1.086 15 F HN 0.325 nan 8.300 nan 0.000 0.564 16 T N 2.985 117.614 114.554 0.125 0.000 2.882 16 T HA 0.111 4.461 4.350 -0.000 0.000 0.287 16 T C 1.126 175.877 174.700 0.085 0.000 1.014 16 T CA -0.681 61.465 62.100 0.076 0.000 1.049 16 T CB 1.025 69.912 68.868 0.033 0.000 1.001 16 T HN 0.500 nan 8.240 nan 0.000 0.525 17 E N 1.240 121.473 120.200 0.055 0.000 2.171 17 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 17 E C 1.654 178.278 176.600 0.041 0.000 0.997 17 E CA 1.614 58.040 56.400 0.043 0.000 0.810 17 E CB -0.363 29.354 29.700 0.028 0.000 0.738 17 E HN 0.807 nan 8.360 nan 0.000 0.467 18 D N -0.955 119.468 120.400 0.039 0.000 2.123 18 D HA 0.014 4.654 4.640 -0.000 0.000 0.200 18 D C 1.292 177.620 176.300 0.047 0.000 0.976 18 D CA 1.190 55.210 54.000 0.034 0.000 0.831 18 D CB -0.217 40.598 40.800 0.024 0.000 0.974 18 D HN 0.254 nan 8.370 nan 0.000 0.469 19 G N -1.029 107.814 108.800 0.071 0.000 2.207 19 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.193 19 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.193 19 G C -0.479 174.482 174.900 0.103 0.000 1.050 19 G CA -0.139 45.023 45.100 0.103 0.000 0.780 19 G HN 0.298 nan 8.290 nan 0.000 0.504 20 V N 1.161 121.113 119.914 0.063 0.000 2.394 20 V HA 0.683 4.803 4.120 -0.000 0.000 0.282 20 V C 0.790 176.814 176.094 -0.116 0.000 1.031 20 V CA 0.009 62.303 62.300 -0.009 0.000 0.881 20 V CB 1.750 33.558 31.823 -0.024 0.000 0.982 20 V HN 0.389 nan 8.190 nan 0.000 0.451 21 S N 6.462 122.011 115.700 -0.252 0.000 3.363 21 S HA 0.432 4.902 4.470 -0.000 0.000 0.267 21 S C -0.008 174.373 174.600 -0.365 0.000 1.288 21 S CA -0.593 57.234 58.200 -0.621 0.000 0.948 21 S CB -0.771 61.986 63.200 -0.739 0.000 1.397 21 S HN 0.516 nan 8.310 nan 0.000 0.493 22 I N 5.724 126.133 120.570 -0.270 0.000 2.598 22 I HA 0.186 4.356 4.170 -0.000 0.000 0.284 22 I C -1.915 174.106 176.117 -0.159 0.000 1.140 22 I CA -1.923 59.278 61.300 -0.165 0.000 1.420 22 I CB 0.468 38.402 38.000 -0.109 0.000 1.387 22 I HN 0.347 nan 8.210 nan 0.000 0.553 23 P HA 0.239 nan 4.420 nan 0.000 0.273 23 P C -0.895 176.359 177.300 -0.076 0.000 1.250 23 P CA -0.190 62.853 63.100 -0.095 0.000 0.793 23 P CB 0.911 32.567 31.700 -0.073 0.000 1.011 24 V N -0.126 119.752 119.914 -0.060 0.000 2.971 24 V HA 0.270 4.390 4.120 -0.000 0.000 0.281 24 V C -1.521 174.551 176.094 -0.037 0.000 1.470 24 V CA -0.278 61.993 62.300 -0.048 0.000 0.966 24 V CB 2.156 33.952 31.823 -0.046 0.000 1.156 24 V HN 0.443 nan 8.190 nan 0.000 0.441 25 T N 5.744 120.277 114.554 -0.035 0.000 2.770 25 T HA 0.429 4.779 4.350 -0.000 0.000 0.297 25 T C -0.278 174.407 174.700 -0.025 0.000 0.997 25 T CA -0.248 61.835 62.100 -0.029 0.000 0.949 25 T CB 1.136 69.985 68.868 -0.031 0.000 0.941 25 T HN 0.679 nan 8.240 nan 0.000 0.457 26 V N 6.262 126.165 119.914 -0.018 0.000 2.364 26 V HA 0.213 4.333 4.120 -0.000 0.000 0.252 26 V C 0.478 176.565 176.094 -0.011 0.000 1.075 26 V CA -0.298 61.995 62.300 -0.012 0.000 1.033 26 V CB -1.054 30.765 31.823 -0.006 0.000 1.116 26 V HN 0.757 nan 8.190 nan 0.000 0.488 27 I N 3.795 124.357 120.570 -0.012 0.000 2.440 27 I HA 0.403 4.573 4.170 -0.000 0.000 0.294 27 I C 0.456 176.572 176.117 -0.002 0.000 0.995 27 I CA -0.201 61.093 61.300 -0.011 0.000 1.306 27 I CB 1.311 39.303 38.000 -0.014 0.000 1.407 27 I HN 0.593 nan 8.210 nan 0.000 0.501 28 E N 5.908 126.104 120.200 -0.006 0.000 2.129 28 E HA 0.417 4.767 4.350 -0.000 0.000 0.268 28 E C -1.664 174.931 176.600 -0.009 0.000 0.900 28 E CA -0.625 55.773 56.400 -0.003 0.000 0.755 28 E CB 1.587 31.284 29.700 -0.005 0.000 1.117 28 E HN 0.408 nan 8.360 nan 0.000 0.410 29 V N 5.197 125.111 119.914 0.000 0.000 2.294 29 V HA 0.157 4.277 4.120 -0.000 0.000 0.272 29 V C 0.479 176.564 176.094 -0.015 0.000 1.027 29 V CA -0.462 61.833 62.300 -0.010 0.000 0.823 29 V CB 0.991 32.819 31.823 0.008 0.000 1.030 29 V HN 0.810 nan 8.190 nan 0.000 0.457 30 E N 3.871 124.060 120.200 -0.019 0.000 2.321 30 E HA 0.444 4.794 4.350 -0.000 0.000 0.189 30 E C 0.788 177.379 176.600 -0.014 0.000 1.125 30 E CA 0.385 56.778 56.400 -0.012 0.000 1.005 30 E CB 0.200 29.896 29.700 -0.006 0.000 1.140 30 E HN 0.961 nan 8.360 nan 0.000 0.457 31 A N 1.461 124.265 122.820 -0.026 0.000 2.416 31 A HA -0.188 4.132 4.320 -0.000 0.000 0.679 31 A C -0.694 176.882 177.584 -0.014 0.000 0.152 31 A CA -0.086 51.931 52.037 -0.033 0.000 0.074 31 A CB -0.921 18.064 19.000 -0.025 0.000 3.935 31 A HN 0.415 nan 8.150 nan 0.000 0.542 32 N N 1.490 120.179 118.700 -0.019 0.000 2.455 32 N HA 0.582 5.322 4.740 -0.000 0.000 0.280 32 N C -0.093 175.443 175.510 0.043 0.000 1.055 32 N CA -0.279 52.790 53.050 0.032 0.000 0.961 32 N CB 0.989 39.502 38.487 0.043 0.000 1.121 32 N HN 0.614 nan 8.380 nan 0.000 0.476 33 R N 0.879 121.428 120.500 0.081 0.000 2.247 33 R HA 0.244 4.584 4.340 -0.000 0.000 0.329 33 R C -0.496 175.879 176.300 0.125 0.000 1.014 33 R CA -0.800 55.350 56.100 0.082 0.000 0.907 33 R CB 1.008 31.347 30.300 0.065 0.000 1.146 33 R HN 0.359 nan 8.270 nan 0.000 0.499 34 V N 4.562 124.542 119.914 0.109 0.000 2.628 34 V HA -0.133 3.987 4.120 -0.000 0.000 0.282 34 V C 1.187 177.375 176.094 0.155 0.000 0.968 34 V CA 1.312 63.689 62.300 0.129 0.000 1.171 34 V CB -0.128 31.746 31.823 0.084 0.000 0.899 34 V HN 0.954 nan 8.190 nan 0.000 0.462 35 T N 2.860 117.534 114.554 0.200 0.000 3.088 35 T HA 0.136 4.486 4.350 -0.000 0.000 0.259 35 T C 0.557 175.392 174.700 0.224 0.000 1.122 35 T CA 0.922 63.170 62.100 0.247 0.000 1.095 35 T CB 0.010 69.077 68.868 0.331 0.000 0.930 35 T HN 0.861 nan 8.240 nan 0.000 0.508 36 Q N -0.078 119.826 119.800 0.173 0.000 2.574 36 Q HA 0.476 4.816 4.340 -0.000 0.000 0.265 36 Q C -2.425 173.624 176.000 0.081 0.000 0.975 36 Q CA -0.641 55.237 55.803 0.124 0.000 0.923 36 Q CB 2.148 30.980 28.738 0.157 0.000 1.518 36 Q HN 0.129 nan 8.270 nan 0.000 0.401 37 V N 3.204 123.141 119.914 0.038 0.000 2.547 37 V HA 0.551 4.671 4.120 -0.000 0.000 0.299 37 V C -0.619 175.444 176.094 -0.051 0.000 1.040 37 V CA -0.619 61.683 62.300 0.004 0.000 0.913 37 V CB 1.812 33.639 31.823 0.005 0.000 0.992 37 V HN 0.593 nan 8.190 nan 0.000 0.449 38 K N 2.994 123.324 120.400 -0.117 0.000 2.394 38 K HA 0.506 4.826 4.320 -0.000 0.000 0.260 38 K C -1.037 175.397 176.600 -0.278 0.000 0.967 38 K CA -0.610 55.522 56.287 -0.260 0.000 0.855 38 K CB 2.322 34.527 32.500 -0.492 0.000 1.101 38 K HN 0.782 nan 8.250 nan 0.000 0.433 39 D N 1.729 122.007 120.400 -0.204 0.000 2.384 39 D HA 0.241 4.881 4.640 -0.000 0.000 0.250 39 D C 0.323 176.548 176.300 -0.125 0.000 1.029 39 D CA -0.732 53.187 54.000 -0.135 0.000 0.990 39 D CB 1.040 41.799 40.800 -0.069 0.000 1.175 39 D HN 0.255 nan 8.370 nan 0.000 0.532 40 L N 0.069 121.260 121.223 -0.054 0.000 2.715 40 L HA 0.535 4.875 4.340 -0.000 0.000 0.238 40 L C 0.896 177.767 176.870 0.002 0.000 1.212 40 L CA 0.129 54.966 54.840 -0.004 0.000 1.017 40 L CB -0.891 41.183 42.059 0.025 0.000 1.269 40 L HN 0.357 nan 8.230 nan 0.000 0.452 41 A N -0.318 122.493 122.820 -0.015 0.000 2.340 41 A HA 0.276 4.596 4.320 -0.000 0.000 0.213 41 A C 1.369 178.948 177.584 -0.009 0.000 1.299 41 A CA 0.225 52.258 52.037 -0.006 0.000 0.994 41 A CB 0.024 19.019 19.000 -0.008 0.000 1.132 41 A HN 0.404 nan 8.150 nan 0.000 0.519 42 N N -0.615 118.071 118.700 -0.024 0.000 2.232 42 N HA 0.157 4.897 4.740 -0.000 0.000 0.240 42 N C -0.260 175.234 175.510 -0.027 0.000 1.307 42 N CA 0.462 53.499 53.050 -0.022 0.000 0.859 42 N CB 0.872 39.341 38.487 -0.030 0.000 1.260 42 N HN 0.244 nan 8.380 nan 0.000 0.501 43 D N -2.169 118.214 120.400 -0.028 0.000 1.903 43 D HA 0.177 4.817 4.640 -0.000 0.000 0.387 43 D C 0.816 177.199 176.300 0.138 0.000 1.124 43 D CA 0.867 54.862 54.000 -0.008 0.000 1.078 43 D CB 0.507 41.140 40.800 -0.278 0.000 1.882 43 D HN 0.126 nan 8.370 nan 0.000 0.529 44 G N 1.089 109.942 108.800 0.087 0.000 2.168 44 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.197 44 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.197 44 G C -0.236 174.839 174.900 0.291 0.000 0.997 44 G CA 0.338 45.546 45.100 0.181 0.000 0.658 44 G HN 0.396 nan 8.290 nan 0.000 0.513 45 Y N -2.207 118.103 120.300 0.016 0.000 2.565 45 Y HA 0.781 5.331 4.550 -0.000 0.000 0.330 45 Y C -0.556 175.359 175.900 0.025 0.000 1.150 45 Y CA -2.380 55.732 58.100 0.019 0.000 1.055 45 Y CB 0.645 39.117 38.460 0.020 0.000 1.337 45 Y HN -0.007 nan 8.280 nan 0.000 0.457 46 R N 2.435 122.968 120.500 0.055 0.000 2.272 46 R HA 0.742 5.082 4.340 -0.000 0.000 0.334 46 R C -0.802 175.524 176.300 0.042 0.000 1.117 46 R CA 0.163 56.258 56.100 -0.008 0.000 0.966 46 R CB 0.165 30.483 30.300 0.031 0.000 1.049 46 R HN 0.920 nan 8.270 nan 0.000 0.477 47 A N 3.733 126.517 122.820 -0.060 0.000 2.556 47 A HA 0.672 4.992 4.320 -0.000 0.000 0.294 47 A C -1.119 176.490 177.584 0.040 0.000 1.091 47 A CA -0.746 51.330 52.037 0.065 0.000 0.704 47 A CB 1.847 20.972 19.000 0.208 0.000 1.300 47 A HN 0.654 nan 8.150 nan 0.000 0.406 48 I N 0.587 121.236 120.570 0.132 0.000 2.498 48 I HA 0.486 4.656 4.170 -0.000 0.000 0.290 48 I C -0.656 175.588 176.117 0.211 0.000 1.032 48 I CA -0.415 60.967 61.300 0.135 0.000 1.073 48 I CB 1.735 39.805 38.000 0.116 0.000 1.251 48 I HN 0.830 nan 8.210 nan 0.000 0.426 49 Q N 7.733 127.639 119.800 0.177 0.000 2.307 49 Q HA 0.617 4.957 4.340 -0.000 0.000 0.262 49 Q C -1.568 174.572 176.000 0.234 0.000 0.961 49 Q CA -0.642 55.280 55.803 0.199 0.000 0.882 49 Q CB 2.041 30.861 28.738 0.137 0.000 1.264 49 Q HN 0.661 nan 8.270 nan 0.000 0.446 50 V N 0.681 120.785 119.914 0.317 0.000 3.139 50 V HA 0.837 4.957 4.120 -0.000 0.000 0.310 50 V C -0.672 175.656 176.094 0.390 0.000 1.260 50 V CA -0.427 62.061 62.300 0.312 0.000 1.064 50 V CB 1.957 33.957 31.823 0.295 0.000 1.160 50 V HN 0.853 nan 8.190 nan 0.000 0.470 51 T N -0.765 113.996 114.554 0.346 0.000 2.792 51 T HA 0.668 5.018 4.350 -0.000 0.000 0.303 51 T C -0.088 174.762 174.700 0.250 0.000 1.310 51 T CA 0.302 62.643 62.100 0.402 0.000 1.007 51 T CB 1.806 70.863 68.868 0.315 0.000 1.335 51 T HN 0.883 nan 8.240 nan 0.000 0.504 52 T N -0.443 114.251 114.554 0.233 0.000 3.417 52 T HA 0.308 4.658 4.350 -0.000 0.000 0.279 52 T C 1.254 175.999 174.700 0.076 0.000 0.918 52 T CA 0.409 62.567 62.100 0.097 0.000 1.005 52 T CB -0.080 68.797 68.868 0.015 0.000 1.212 52 T HN 0.785 nan 8.240 nan 0.000 0.510 53 G N 1.167 110.045 108.800 0.129 0.000 2.447 53 G HA2 0.509 4.469 3.960 -0.000 0.000 0.269 53 G HA3 0.509 4.469 3.960 -0.000 0.000 0.269 53 G C -0.332 174.590 174.900 0.037 0.000 1.455 53 G CA 0.259 45.413 45.100 0.090 0.000 1.061 53 G HN 0.686 nan 8.290 nan 0.000 0.545 54 A N -0.678 122.157 122.820 0.026 0.000 2.741 54 A HA 0.512 4.832 4.320 -0.000 0.000 0.298 54 A C -0.083 177.501 177.584 -0.000 0.000 1.153 54 A CA -0.640 51.386 52.037 -0.018 0.000 0.816 54 A CB 0.726 19.714 19.000 -0.020 0.000 1.396 54 A HN 0.350 nan 8.150 nan 0.000 0.407 55 K N 1.485 121.886 120.400 0.001 0.000 2.469 55 K HA 0.014 4.334 4.320 -0.000 0.000 0.274 55 K C 1.083 177.693 176.600 0.017 0.000 0.983 55 K CA 0.203 56.509 56.287 0.031 0.000 0.974 55 K CB 0.903 33.446 32.500 0.070 0.000 0.913 55 K HN 0.833 nan 8.250 nan 0.000 0.493 56 K N 1.036 121.451 120.400 0.025 0.000 2.664 56 K HA -0.020 4.300 4.320 -0.000 0.000 0.193 56 K C 0.631 177.243 176.600 0.021 0.000 1.028 56 K CA 0.972 57.270 56.287 0.019 0.000 1.005 56 K CB -0.297 32.215 32.500 0.020 0.000 0.815 56 K HN 0.569 nan 8.250 nan 0.000 0.496 57 A N 1.083 123.920 122.820 0.028 0.000 2.765 57 A HA -0.287 4.033 4.320 -0.000 0.000 0.286 57 A C 1.284 178.890 177.584 0.036 0.000 1.457 57 A CA 1.535 53.594 52.037 0.037 0.000 0.899 57 A CB -2.159 16.854 19.000 0.022 0.000 0.983 57 A HN 0.792 nan 8.150 nan 0.000 0.584 58 N N -1.311 117.410 118.700 0.034 0.000 2.419 58 N HA 0.054 4.794 4.740 -0.000 0.000 0.216 58 N C 1.068 176.595 175.510 0.029 0.000 1.118 58 N CA 0.264 53.331 53.050 0.028 0.000 0.850 58 N CB 0.291 38.790 38.487 0.021 0.000 1.292 58 N HN 0.567 nan 8.380 nan 0.000 0.467 59 R N 1.402 121.921 120.500 0.033 0.000 2.609 59 R HA 0.200 4.540 4.340 -0.000 0.000 0.326 59 R C -0.340 175.983 176.300 0.038 0.000 1.090 59 R CA -0.077 56.041 56.100 0.030 0.000 1.072 59 R CB 0.622 30.938 30.300 0.027 0.000 1.330 59 R HN 0.044 nan 8.270 nan 0.000 0.572 60 V N -0.778 119.167 119.914 0.051 0.000 2.347 60 V HA 0.308 4.428 4.120 -0.000 0.000 0.280 60 V C 0.639 176.760 176.094 0.045 0.000 1.021 60 V CA -1.057 61.284 62.300 0.068 0.000 0.847 60 V CB 1.070 32.971 31.823 0.131 0.000 0.990 60 V HN 0.190 nan 8.190 nan 0.000 0.444 61 T N 1.736 116.301 114.554 0.019 0.000 2.932 61 T HA 0.193 4.543 4.350 -0.000 0.000 0.312 61 T C 0.966 175.673 174.700 0.012 0.000 1.071 61 T CA 0.146 62.249 62.100 0.006 0.000 1.128 61 T CB 0.727 69.586 68.868 -0.016 0.000 0.984 61 T HN 0.765 nan 8.240 nan 0.000 0.549 62 K N 2.520 122.928 120.400 0.013 0.000 2.103 62 K HA -0.022 4.298 4.320 -0.000 0.000 0.207 62 K C -0.777 175.827 176.600 0.008 0.000 1.048 62 K CA 1.456 57.754 56.287 0.019 0.000 0.930 62 K CB -1.275 31.234 32.500 0.015 0.000 0.716 62 K HN 0.509 nan 8.250 nan 0.000 0.444 63 P HA -0.150 nan 4.420 nan 0.000 0.221 63 P C 0.475 177.752 177.300 -0.039 0.000 1.145 63 P CA 1.221 64.311 63.100 -0.018 0.000 0.795 63 P CB 0.157 31.843 31.700 -0.024 0.000 0.775 64 E N -0.585 119.574 120.200 -0.068 0.000 2.042 64 E HA -0.006 4.344 4.350 -0.000 0.000 0.189 64 E C 2.155 178.663 176.600 -0.153 0.000 0.974 64 E CA 0.811 57.097 56.400 -0.190 0.000 0.806 64 E CB -0.607 28.995 29.700 -0.162 0.000 0.769 64 E HN 0.060 nan 8.360 nan 0.000 0.451 65 A N 1.204 124.055 122.820 0.050 0.000 1.978 65 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 65 A C 2.322 179.990 177.584 0.140 0.000 1.170 65 A CA 1.778 53.931 52.037 0.194 0.000 0.636 65 A CB -1.059 18.028 19.000 0.145 0.000 0.810 65 A HN 0.359 nan 8.150 nan 0.000 0.448 66 G N -1.988 106.848 108.800 0.061 0.000 2.421 66 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 66 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 66 G C 1.595 176.518 174.900 0.037 0.000 1.143 66 G CA 1.049 46.175 45.100 0.043 0.000 0.784 66 G HN 0.662 nan 8.290 nan 0.000 0.541 67 H N 0.302 119.307 119.070 -0.108 0.000 2.326 67 H HA 0.033 4.589 4.556 0.000 0.000 0.301 67 H C 2.289 177.577 175.328 -0.066 0.000 1.081 67 H CA 1.113 57.069 56.048 -0.153 0.000 1.334 67 H CB -0.409 29.162 29.762 -0.318 0.000 1.385 67 H HN 0.414 nan 8.280 nan 0.000 0.504 68 F N 0.699 120.785 119.950 0.226 0.000 2.126 68 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 68 F C 3.001 178.854 175.800 0.088 0.000 1.096 68 F CA 0.715 58.805 58.000 0.149 0.000 1.255 68 F CB -0.240 38.811 39.000 0.086 0.000 0.997 68 F HN 0.252 nan 8.300 nan 0.000 0.479 69 A N 0.096 123.066 122.820 0.250 0.000 1.877 69 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 69 A C 2.246 179.880 177.584 0.083 0.000 1.186 69 A CA 1.618 53.736 52.037 0.135 0.000 0.620 69 A CB -0.715 18.342 19.000 0.094 0.000 0.822 69 A HN 0.183 nan 8.150 nan 0.000 0.443 70 K N 0.082 120.507 120.400 0.042 0.000 2.228 70 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 70 K C 0.950 177.559 176.600 0.016 0.000 1.045 70 K CA 1.451 57.729 56.287 -0.014 0.000 0.931 70 K CB -0.434 31.995 32.500 -0.118 0.000 0.727 70 K HN 0.536 nan 8.250 nan 0.000 0.458 71 A N -1.022 121.842 122.820 0.074 0.000 3.509 71 A HA 0.585 4.905 4.320 -0.000 0.000 0.188 71 A C 0.138 177.792 177.584 0.117 0.000 1.116 71 A CA -0.034 52.062 52.037 0.097 0.000 0.859 71 A CB 0.116 19.198 19.000 0.136 0.000 1.471 71 A HN 0.147 nan 8.150 nan 0.000 0.606 72 G N 0.450 109.322 108.800 0.121 0.000 3.008 72 G HA2 0.441 4.401 3.960 -0.000 0.000 0.272 72 G HA3 0.441 4.401 3.960 -0.000 0.000 0.272 72 G C 0.239 175.196 174.900 0.096 0.000 0.764 72 G CA 0.363 45.519 45.100 0.093 0.000 2.029 72 G HN 1.221 nan 8.290 nan 0.000 0.587 73 V N 1.175 121.158 119.914 0.115 0.000 2.843 73 V HA 0.147 4.267 4.120 -0.000 0.000 0.305 73 V C 0.591 176.630 176.094 -0.090 0.000 1.120 73 V CA 1.091 63.440 62.300 0.081 0.000 1.254 73 V CB 0.912 32.815 31.823 0.132 0.000 0.901 73 V HN 0.825 nan 8.190 nan 0.000 0.503 74 E N 4.082 124.080 120.200 -0.336 0.000 2.925 74 E HA 0.420 4.770 4.350 -0.000 0.000 0.109 74 E C 0.041 176.343 176.600 -0.497 0.000 0.832 74 E CA 0.383 56.604 56.400 -0.298 0.000 1.502 74 E CB 0.391 29.992 29.700 -0.165 0.000 0.930 74 E HN 1.617 nan 8.360 nan 0.000 0.374 75 A N -0.107 122.154 122.820 -0.931 0.000 6.069 75 A HA 0.116 4.436 4.320 -0.000 0.000 0.278 75 A C 0.719 177.887 177.584 -0.693 0.000 2.017 75 A CA 0.862 52.370 52.037 -0.882 0.000 0.717 75 A CB -1.453 17.386 19.000 -0.269 0.000 1.159 75 A HN 1.202 nan 8.150 nan 0.000 0.378 76 G N -3.331 105.371 108.800 -0.165 0.000 2.397 76 G HA2 0.481 4.441 3.960 -0.000 0.000 0.453 76 G HA3 0.481 4.441 3.960 -0.000 0.000 0.453 76 G C -0.024 174.984 174.900 0.180 0.000 1.579 76 G CA 0.593 45.725 45.100 0.053 0.000 0.906 76 G HN 1.448 nan 8.290 nan 0.000 0.675 77 R N 0.343 120.976 120.500 0.222 0.000 2.159 77 R HA 0.041 4.381 4.340 -0.000 0.000 0.252 77 R C 1.735 178.105 176.300 0.117 0.000 1.144 77 R CA 2.548 58.785 56.100 0.229 0.000 0.961 77 R CB -0.150 30.384 30.300 0.390 0.000 0.877 77 R HN 1.497 nan 8.270 nan 0.000 0.444 78 G N -1.885 106.917 108.800 0.003 0.000 2.500 78 G HA2 0.430 4.390 3.960 -0.000 0.000 0.299 78 G HA3 0.430 4.390 3.960 -0.000 0.000 0.299 78 G C -1.839 172.696 174.900 -0.608 0.000 1.242 78 G CA -0.861 43.986 45.100 -0.422 0.000 0.859 78 G HN -0.072 nan 8.290 nan 0.000 0.481 79 L N -0.239 120.442 121.223 -0.902 0.000 2.319 79 L HA 0.745 5.085 4.340 -0.000 0.000 0.267 79 L C -1.095 175.260 176.870 -0.858 0.000 1.011 79 L CA -0.574 53.919 54.840 -0.577 0.000 0.818 79 L CB 1.686 43.507 42.059 -0.398 0.000 1.316 79 L HN 0.622 nan 8.230 nan 0.000 0.432 80 W N 1.371 122.664 121.300 -0.012 0.000 3.216 80 W HA 0.277 4.937 4.660 0.000 0.000 0.335 80 W C -0.154 176.294 176.519 -0.118 0.000 1.077 80 W CA -0.587 56.701 57.345 -0.095 0.000 1.252 80 W CB 2.004 31.413 29.460 -0.086 0.000 1.312 80 W HN 0.526 nan 8.180 nan 0.000 0.446 81 E N 1.194 121.387 120.200 -0.013 0.000 2.374 81 E HA 0.486 4.836 4.350 -0.000 0.000 0.260 81 E C -1.393 175.100 176.600 -0.179 0.000 1.101 81 E CA 0.149 56.552 56.400 0.006 0.000 0.907 81 E CB 0.781 30.504 29.700 0.038 0.000 1.014 81 E HN 0.144 nan 8.360 nan 0.000 0.427 82 F N 2.563 122.598 119.950 0.142 0.000 3.228 82 F HA 0.261 4.788 4.527 -0.000 0.000 0.385 82 F C -0.659 175.202 175.800 0.102 0.000 1.247 82 F CA -0.798 57.269 58.000 0.112 0.000 1.211 82 F CB 0.858 39.911 39.000 0.088 0.000 1.719 82 F HN 0.269 nan 8.300 nan 0.000 0.630 83 R N 3.498 124.164 120.500 0.276 0.000 2.473 83 R HA 0.262 4.602 4.340 -0.000 0.000 0.315 83 R C -0.692 175.718 176.300 0.184 0.000 0.972 83 R CA 0.014 56.246 56.100 0.221 0.000 1.047 83 R CB -0.306 30.096 30.300 0.170 0.000 0.932 83 R HN 0.471 nan 8.270 nan 0.000 0.411 84 L N -0.248 121.058 121.223 0.139 0.000 2.323 84 L HA 0.960 5.300 4.340 -0.000 0.000 0.265 84 L C -0.262 176.645 176.870 0.062 0.000 1.012 84 L CA -1.404 53.486 54.840 0.083 0.000 0.820 84 L CB 1.674 43.762 42.059 0.048 0.000 1.334 84 L HN 0.517 nan 8.230 nan 0.000 0.427 85 A N 0.241 123.085 122.820 0.040 0.000 2.455 85 A HA 0.792 5.112 4.320 -0.000 0.000 0.300 85 A C -0.745 176.848 177.584 0.015 0.000 1.040 85 A CA -0.392 51.663 52.037 0.032 0.000 0.697 85 A CB 1.004 20.027 19.000 0.039 0.000 1.265 85 A HN 0.776 nan 8.150 nan 0.000 0.407 86 E N -0.238 119.968 120.200 0.010 0.000 2.246 86 E HA -0.136 4.214 4.350 -0.000 0.000 0.211 86 E C 0.156 176.750 176.600 -0.010 0.000 1.278 86 E CA 1.832 58.234 56.400 0.002 0.000 0.694 86 E CB -1.682 28.021 29.700 0.005 0.000 1.166 86 E HN 2.267 nan 8.360 nan 0.000 0.370 87 G N 0.409 109.198 108.800 -0.018 0.000 1.875 87 G HA2 0.316 4.276 3.960 -0.000 0.000 0.218 87 G HA3 0.316 4.276 3.960 -0.000 0.000 0.218 87 G C -0.665 174.201 174.900 -0.056 0.000 1.648 87 G CA -0.782 44.294 45.100 -0.040 0.000 0.941 87 G HN 0.000 nan 8.290 nan 0.000 0.689 88 E N 0.749 120.905 120.200 -0.073 0.000 2.284 88 E HA 0.783 5.133 4.350 -0.000 0.000 0.255 88 E C 0.010 176.495 176.600 -0.191 0.000 1.052 88 E CA -0.727 55.619 56.400 -0.091 0.000 0.904 88 E CB 1.457 31.125 29.700 -0.052 0.000 1.217 88 E HN 0.472 nan 8.360 nan 0.000 0.438 89 E N -0.454 119.626 120.200 -0.199 0.000 2.392 89 E HA 0.426 4.776 4.350 -0.000 0.000 0.269 89 E C -1.259 175.197 176.600 -0.240 0.000 0.924 89 E CA -0.764 55.416 56.400 -0.366 0.000 0.784 89 E CB 0.918 30.481 29.700 -0.228 0.000 1.292 89 E HN 0.210 nan 8.360 nan 0.000 0.447 90 F N 1.111 121.064 119.950 0.004 0.000 2.506 90 F HA 0.097 4.624 4.527 -0.000 0.000 0.371 90 F C 1.988 177.797 175.800 0.016 0.000 1.078 90 F CA -0.190 57.814 58.000 0.007 0.000 1.195 90 F CB 0.258 39.261 39.000 0.004 0.000 1.099 90 F HN 0.472 nan 8.300 nan 0.000 0.548 91 T N 2.072 116.735 114.554 0.181 0.000 2.792 91 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 91 T C 0.798 175.571 174.700 0.121 0.000 1.059 91 T CA 1.063 63.231 62.100 0.113 0.000 1.136 91 T CB -0.165 68.750 68.868 0.077 0.000 0.846 91 T HN 0.328 nan 8.240 nan 0.000 0.489 92 V N 0.977 120.979 119.914 0.146 0.000 2.732 92 V HA 0.621 4.741 4.120 -0.000 0.000 0.297 92 V C 1.059 177.236 176.094 0.139 0.000 1.060 92 V CA -0.410 61.963 62.300 0.122 0.000 1.038 92 V CB 0.832 32.708 31.823 0.089 0.000 1.003 92 V HN 0.431 nan 8.190 nan 0.000 0.481 93 G N 4.306 113.174 108.800 0.113 0.000 2.388 93 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.289 93 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.289 93 G C 0.519 175.485 174.900 0.110 0.000 0.791 93 G CA 0.777 45.938 45.100 0.102 0.000 1.619 93 G HN 1.000 nan 8.290 nan 0.000 0.375 94 Q N 1.941 121.816 119.800 0.124 0.000 2.515 94 Q HA 0.025 4.365 4.340 -0.000 0.000 0.212 94 Q C 1.282 177.327 176.000 0.075 0.000 0.970 94 Q CA 0.453 56.346 55.803 0.150 0.000 0.941 94 Q CB -0.075 28.711 28.738 0.079 0.000 0.998 94 Q HN 0.682 nan 8.270 nan 0.000 0.518 95 S N 0.154 115.884 115.700 0.050 0.000 3.305 95 S HA -0.177 4.293 4.470 -0.000 0.000 0.392 95 S C -0.245 174.348 174.600 -0.012 0.000 0.833 95 S CA 0.041 58.253 58.200 0.021 0.000 1.355 95 S CB -1.191 62.023 63.200 0.023 0.000 1.105 95 S HN 0.397 nan 8.310 nan 0.000 0.614 96 I N 3.465 124.011 120.570 -0.041 0.000 2.385 96 I HA 0.516 4.686 4.170 -0.000 0.000 0.294 96 I C 0.650 176.705 176.117 -0.104 0.000 0.988 96 I CA -0.394 60.850 61.300 -0.093 0.000 1.265 96 I CB 1.899 39.812 38.000 -0.145 0.000 1.388 96 I HN 0.476 nan 8.210 nan 0.000 0.480 97 S N 2.901 118.528 115.700 -0.122 0.000 2.801 97 S HA 0.412 4.882 4.470 -0.000 0.000 0.312 97 S C 1.010 175.510 174.600 -0.167 0.000 1.112 97 S CA -0.692 57.441 58.200 -0.111 0.000 0.943 97 S CB 1.570 64.730 63.200 -0.067 0.000 1.269 97 S HN 0.383 nan 8.310 nan 0.000 0.558 98 V N 1.850 121.702 119.914 -0.104 0.000 2.867 98 V HA -0.084 4.036 4.120 -0.000 0.000 0.260 98 V C 1.843 177.881 176.094 -0.093 0.000 1.099 98 V CA 2.007 64.263 62.300 -0.073 0.000 1.122 98 V CB -1.631 30.207 31.823 0.025 0.000 0.708 98 V HN 0.832 nan 8.190 nan 0.000 0.490 99 E N 1.159 121.299 120.200 -0.099 0.000 2.333 99 E HA -0.170 4.180 4.350 -0.000 0.000 0.198 99 E C 1.979 178.493 176.600 -0.144 0.000 1.007 99 E CA 0.609 56.962 56.400 -0.078 0.000 0.845 99 E CB -0.662 29.001 29.700 -0.062 0.000 0.766 99 E HN 0.454 nan 8.360 nan 0.000 0.507 100 L N 0.161 121.199 121.223 -0.309 0.000 2.189 100 L HA -0.033 4.307 4.340 -0.000 0.000 0.214 100 L C 0.022 176.639 176.870 -0.421 0.000 1.097 100 L CA 1.481 56.048 54.840 -0.456 0.000 0.764 100 L CB -0.346 41.267 42.059 -0.744 0.000 0.900 100 L HN 0.097 nan 8.230 nan 0.000 0.436 101 F N -2.197 117.721 119.950 -0.054 0.000 2.483 101 F HA 0.546 5.073 4.527 0.000 0.000 0.329 101 F C 0.732 176.512 175.800 -0.034 0.000 1.064 101 F CA -0.207 57.766 58.000 -0.045 0.000 0.986 101 F CB 1.584 40.558 39.000 -0.045 0.000 1.218 101 F HN -0.066 nan 8.300 nan 0.000 0.484 102 A N 0.516 123.447 122.820 0.186 0.000 3.531 102 A HA 0.020 4.340 4.320 -0.000 0.000 0.131 102 A C 0.174 177.793 177.584 0.059 0.000 1.307 102 A CA -0.274 51.816 52.037 0.088 0.000 1.258 102 A CB -0.618 18.414 19.000 0.052 0.000 0.953 102 A HN 0.539 nan 8.150 nan 0.000 0.444 103 D N 1.235 121.667 120.400 0.053 0.000 2.413 103 D HA 0.360 5.000 4.640 -0.000 0.000 0.237 103 D C -0.289 176.034 176.300 0.038 0.000 1.171 103 D CA 0.609 54.629 54.000 0.034 0.000 0.839 103 D CB 0.479 41.294 40.800 0.025 0.000 0.950 103 D HN 0.192 nan 8.370 nan 0.000 0.499 104 V N 1.179 121.126 119.914 0.055 0.000 2.304 104 V HA 0.181 4.301 4.120 -0.000 0.000 0.278 104 V C 1.093 177.168 176.094 -0.032 0.000 1.018 104 V CA -0.654 61.669 62.300 0.038 0.000 0.814 104 V CB 1.817 33.720 31.823 0.132 0.000 1.021 104 V HN -0.206 nan 8.190 nan 0.000 0.440 105 K N 3.069 123.446 120.400 -0.037 0.000 2.379 105 K HA 0.206 4.526 4.320 -0.000 0.000 0.194 105 K C 1.300 177.851 176.600 -0.081 0.000 1.031 105 K CA 0.598 56.850 56.287 -0.058 0.000 1.037 105 K CB 0.107 32.586 32.500 -0.035 0.000 0.824 105 K HN 0.548 nan 8.250 nan 0.000 0.516 106 K N -0.274 120.078 120.400 -0.080 0.000 2.011 106 K HA 0.079 4.399 4.320 -0.000 0.000 0.215 106 K C -0.227 176.292 176.600 -0.134 0.000 0.978 106 K CA 1.034 57.271 56.287 -0.083 0.000 1.028 106 K CB -0.282 32.186 32.500 -0.054 0.000 0.968 106 K HN -0.154 nan 8.250 nan 0.000 0.511 107 V N 0.136 119.950 119.914 -0.167 0.000 3.441 107 V HA -0.187 3.933 4.120 -0.000 0.000 0.493 107 V C -0.554 175.472 176.094 -0.113 0.000 0.682 107 V CA 0.788 62.960 62.300 -0.214 0.000 2.041 107 V CB -0.211 31.442 31.823 -0.284 0.000 2.480 107 V HN 0.768 nan 8.190 nan 0.000 0.505 108 D N 0.278 120.626 120.400 -0.086 0.000 2.680 108 D HA 0.411 5.051 4.640 -0.000 0.000 0.295 108 D C 0.067 176.344 176.300 -0.037 0.000 1.097 108 D CA 1.267 55.242 54.000 -0.041 0.000 0.952 108 D CB 0.927 41.723 40.800 -0.006 0.000 1.491 108 D HN 1.099 nan 8.370 nan 0.000 0.486 109 V N 1.187 121.082 119.914 -0.032 0.000 3.480 109 V HA -0.153 3.967 4.120 -0.000 0.000 0.494 109 V C -0.795 175.293 176.094 -0.011 0.000 0.682 109 V CA 0.449 62.733 62.300 -0.026 0.000 2.039 109 V CB -1.144 30.653 31.823 -0.042 0.000 2.474 109 V HN 0.244 nan 8.190 nan 0.000 0.505 110 T N 5.053 119.606 114.554 -0.002 0.000 2.963 110 T HA 0.653 5.003 4.350 -0.000 0.000 0.328 110 T C 0.487 175.185 174.700 -0.002 0.000 1.048 110 T CA 0.182 62.282 62.100 0.001 0.000 1.033 110 T CB 1.504 70.380 68.868 0.013 0.000 1.010 110 T HN 1.289 nan 8.240 nan 0.000 0.469 111 G N 1.617 110.414 108.800 -0.005 0.000 2.568 111 G HA2 0.490 4.449 3.960 -0.000 0.000 0.293 111 G HA3 0.490 4.449 3.960 -0.000 0.000 0.293 111 G C 0.867 175.771 174.900 0.007 0.000 1.347 111 G CA -0.467 44.633 45.100 -0.001 0.000 1.039 111 G HN 0.493 nan 8.290 nan 0.000 0.523 112 T N -0.799 113.761 114.554 0.010 0.000 2.612 112 T HA 0.274 4.624 4.350 -0.000 0.000 0.251 112 T C 1.132 175.828 174.700 -0.007 0.000 1.090 112 T CA 1.506 63.612 62.100 0.010 0.000 1.198 112 T CB -0.289 68.588 68.868 0.016 0.000 0.878 112 T HN 0.621 nan 8.240 nan 0.000 0.401 113 S N -1.690 114.002 115.700 -0.013 0.000 3.178 113 S HA 0.216 4.686 4.470 -0.000 0.000 0.300 113 S C -0.100 174.485 174.600 -0.026 0.000 1.242 113 S CA -0.039 58.144 58.200 -0.027 0.000 1.291 113 S CB -0.127 63.049 63.200 -0.041 0.000 1.484 113 S HN 0.405 nan 8.310 nan 0.000 0.468 114 K N 0.225 120.602 120.400 -0.038 0.000 2.273 114 K HA 0.513 4.833 4.320 -0.000 0.000 0.206 114 K C 0.880 177.465 176.600 -0.025 0.000 1.072 114 K CA 0.741 57.011 56.287 -0.029 0.000 0.953 114 K CB -0.317 32.161 32.500 -0.036 0.000 1.043 114 K HN 1.656 nan 8.250 nan 0.000 0.477 115 G N 2.836 111.607 108.800 -0.048 0.000 2.871 115 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.262 115 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.262 115 G C 0.144 175.025 174.900 -0.032 0.000 1.126 115 G CA -0.077 44.997 45.100 -0.043 0.000 1.130 115 G HN 0.122 nan 8.290 nan 0.000 0.549 116 K N 0.240 120.569 120.400 -0.117 0.000 2.168 116 K HA 0.288 4.608 4.320 -0.000 0.000 0.201 116 K C 2.541 179.009 176.600 -0.219 0.000 1.049 116 K CA 1.636 57.830 56.287 -0.155 0.000 0.974 116 K CB -0.582 31.603 32.500 -0.526 0.000 0.792 116 K HN 1.550 nan 8.250 nan 0.000 0.463 117 G N 2.138 110.754 108.800 -0.305 0.000 4.861 117 G HA2 -0.478 3.482 3.960 -0.000 0.000 0.226 117 G HA3 -0.478 3.482 3.960 -0.000 0.000 0.226 117 G C 1.239 175.992 174.900 -0.245 0.000 1.350 117 G CA 1.126 46.107 45.100 -0.198 0.000 1.018 117 G HN 0.327 nan 8.290 nan 0.000 0.712 118 F N 1.243 121.170 119.950 -0.038 0.000 2.106 118 F HA 0.163 4.690 4.527 0.000 0.000 0.299 118 F C 2.332 178.107 175.800 -0.042 0.000 1.082 118 F CA 1.994 59.975 58.000 -0.032 0.000 1.244 118 F CB -1.253 37.731 39.000 -0.027 0.000 0.997 118 F HN 2.097 nan 8.300 nan 0.000 0.486 119 A N 0.383 122.726 122.820 -0.795 0.000 5.369 119 A HA 0.165 4.485 4.320 -0.000 0.000 0.298 119 A C 1.494 179.046 177.584 -0.053 0.000 2.000 119 A CA 1.889 53.644 52.037 -0.471 0.000 0.716 119 A CB -2.196 16.655 19.000 -0.249 0.000 1.248 119 A HN 2.783 nan 8.150 nan 0.000 0.365 120 G N -2.086 106.714 108.800 0.001 0.000 3.285 120 G HA2 0.443 4.403 3.960 -0.000 0.000 0.685 120 G HA3 0.443 4.403 3.960 -0.000 0.000 0.685 120 G C 0.737 175.670 174.900 0.055 0.000 0.938 120 G CA 0.865 46.021 45.100 0.093 0.000 0.778 120 G HN 3.015 nan 8.290 nan 0.000 0.515 121 T N -0.706 113.894 114.554 0.077 0.000 2.709 121 T HA 0.420 4.770 4.350 -0.000 0.000 0.345 121 T C 1.697 176.442 174.700 0.075 0.000 1.086 121 T CA 1.308 63.420 62.100 0.020 0.000 1.084 121 T CB 1.262 70.159 68.868 0.048 0.000 1.000 121 T HN 2.300 nan 8.240 nan 0.000 0.549 122 V N -1.554 118.409 119.914 0.081 0.000 0.397 122 V HA -0.221 3.899 4.120 -0.000 0.000 0.085 122 V C 1.855 178.009 176.094 0.100 0.000 2.807 122 V CA 2.131 64.535 62.300 0.174 0.000 3.837 122 V CB -1.635 30.302 31.823 0.189 0.000 1.112 122 V HN 1.092 nan 8.190 nan 0.000 1.157 123 K N 0.141 120.571 120.400 0.049 0.000 2.387 123 K HA 0.181 4.501 4.320 -0.000 0.000 0.197 123 K C 1.789 178.329 176.600 -0.099 0.000 1.127 123 K CA 1.090 57.404 56.287 0.044 0.000 0.950 123 K CB 0.556 33.171 32.500 0.190 0.000 1.017 123 K HN 0.704 nan 8.250 nan 0.000 0.519 124 R N -1.785 118.554 120.500 -0.268 0.000 2.397 124 R HA 0.117 4.457 4.340 -0.000 0.000 0.241 124 R C 0.380 176.160 176.300 -0.867 0.000 0.914 124 R CA 0.068 55.807 56.100 -0.600 0.000 1.071 124 R CB -0.026 29.809 30.300 -0.774 0.000 1.116 124 R HN 0.067 nan 8.270 nan 0.000 0.524 125 W N -0.093 121.069 121.300 -0.230 0.000 1.807 125 W HA 0.371 5.031 4.660 -0.000 0.000 0.251 125 W C -0.406 176.045 176.519 -0.115 0.000 0.848 125 W CA -0.721 56.441 57.345 -0.305 0.000 1.157 125 W CB 0.640 29.604 29.460 -0.826 0.000 0.992 125 W HN 0.068 nan 8.180 nan 0.000 0.506 126 N N 0.731 119.521 118.700 0.150 0.000 2.725 126 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 126 N C 0.076 175.794 175.510 0.348 0.000 1.103 126 N CA 0.127 53.297 53.050 0.200 0.000 0.707 126 N CB -1.360 37.230 38.487 0.172 0.000 1.043 126 N HN 0.143 nan 8.380 nan 0.000 0.553 127 F N 0.632 120.679 119.950 0.162 0.000 2.527 127 F HA 0.144 4.671 4.527 -0.000 0.000 0.316 127 F C 1.645 177.497 175.800 0.087 0.000 1.258 127 F CA -0.414 57.659 58.000 0.121 0.000 1.314 127 F CB 0.469 39.548 39.000 0.131 0.000 1.200 127 F HN -0.084 nan 8.300 nan 0.000 0.577 128 R N 0.064 120.686 120.500 0.204 0.000 2.598 128 R HA 0.346 4.686 4.340 -0.000 0.000 0.279 128 R C -0.838 175.526 176.300 0.107 0.000 0.984 128 R CA -0.655 55.512 56.100 0.111 0.000 0.999 128 R CB 1.619 31.940 30.300 0.035 0.000 1.114 128 R HN 0.466 nan 8.270 nan 0.000 0.493 129 T N 2.816 117.427 114.554 0.095 0.000 2.837 129 T HA 0.164 4.514 4.350 -0.000 0.000 0.285 129 T C -0.263 174.484 174.700 0.078 0.000 0.984 129 T CA -0.704 61.454 62.100 0.097 0.000 1.049 129 T CB 1.202 70.126 68.868 0.094 0.000 0.947 129 T HN 0.374 nan 8.240 nan 0.000 0.472 130 Q N 2.064 121.918 119.800 0.090 0.000 2.288 130 Q HA 0.233 4.573 4.340 -0.000 0.000 0.254 130 Q C -0.368 175.701 176.000 0.115 0.000 0.932 130 Q CA -1.030 54.820 55.803 0.079 0.000 0.902 130 Q CB 0.406 29.183 28.738 0.064 0.000 1.203 130 Q HN 0.696 nan 8.270 nan 0.000 0.415 131 D N 1.047 121.503 120.400 0.092 0.000 4.262 131 D HA -0.148 4.492 4.640 -0.000 0.000 0.186 131 D C 0.402 176.803 176.300 0.168 0.000 1.090 131 D CA 0.687 54.757 54.000 0.116 0.000 0.711 131 D CB 0.183 41.053 40.800 0.117 0.000 1.194 131 D HN 0.667 nan 8.370 nan 0.000 0.627 132 A N 1.906 124.789 122.820 0.105 0.000 2.264 132 A HA 0.183 4.503 4.320 -0.000 0.000 0.207 132 A C 1.162 178.770 177.584 0.039 0.000 1.196 132 A CA 1.140 53.181 52.037 0.006 0.000 0.778 132 A CB -0.085 18.860 19.000 -0.091 0.000 0.779 132 A HN 0.698 nan 8.150 nan 0.000 0.483 133 T N -3.643 110.988 114.554 0.128 0.000 2.626 133 T HA 0.375 4.725 4.350 -0.000 0.000 0.285 133 T C -0.459 174.345 174.700 0.173 0.000 1.194 133 T CA 0.079 62.238 62.100 0.099 0.000 1.112 133 T CB 0.261 69.125 68.868 -0.006 0.000 1.714 133 T HN 0.333 nan 8.240 nan 0.000 0.457 134 H N -0.006 119.087 119.070 0.040 0.000 2.820 134 H HA -0.215 4.341 4.556 0.000 0.000 0.295 134 H C 0.846 176.194 175.328 0.032 0.000 1.187 134 H CA 2.112 58.178 56.048 0.030 0.000 1.144 134 H CB -1.523 28.254 29.762 0.026 0.000 1.354 134 H HN 1.441 nan 8.280 nan 0.000 0.395 135 G N 0.495 109.358 108.800 0.106 0.000 2.826 135 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.233 135 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.233 135 G C -0.111 174.836 174.900 0.078 0.000 1.296 135 G CA 0.558 45.704 45.100 0.077 0.000 1.001 135 G HN 0.946 nan 8.290 nan 0.000 0.576 136 N N -0.367 118.364 118.700 0.050 0.000 2.470 136 N HA 0.009 4.749 4.740 -0.000 0.000 0.292 136 N C -0.508 174.958 175.510 -0.073 0.000 1.531 136 N CA 1.357 54.409 53.050 0.003 0.000 0.780 136 N CB -0.546 37.977 38.487 0.060 0.000 0.975 136 N HN 1.302 nan 8.380 nan 0.000 0.466 137 S N 5.001 120.646 115.700 -0.092 0.000 2.422 137 S HA 0.422 4.892 4.470 -0.000 0.000 0.308 137 S C 0.423 174.925 174.600 -0.164 0.000 1.097 137 S CA -0.800 57.335 58.200 -0.107 0.000 1.099 137 S CB 1.147 64.317 63.200 -0.050 0.000 0.976 137 S HN 0.605 nan 8.310 nan 0.000 0.471 138 L N 1.423 122.508 121.223 -0.231 0.000 3.905 138 L HA -0.184 4.156 4.340 -0.000 0.000 0.437 138 L C 0.569 177.317 176.870 -0.205 0.000 1.152 138 L CA 0.771 55.491 54.840 -0.199 0.000 0.935 138 L CB -3.198 38.813 42.059 -0.081 0.000 1.841 138 L HN 0.708 nan 8.230 nan 0.000 0.998 139 S N -1.658 113.851 115.700 -0.318 0.000 2.794 139 S HA 0.281 4.751 4.470 -0.000 0.000 0.244 139 S C 1.206 175.732 174.600 -0.124 0.000 1.045 139 S CA -0.603 57.500 58.200 -0.161 0.000 1.114 139 S CB 0.487 63.633 63.200 -0.089 0.000 1.085 139 S HN 0.415 nan 8.310 nan 0.000 0.488 140 H N 2.914 122.007 119.070 0.037 0.000 2.775 140 H HA 0.087 4.643 4.556 0.000 0.000 0.312 140 H C 1.125 176.484 175.328 0.052 0.000 1.033 140 H CA 0.753 56.826 56.048 0.041 0.000 1.267 140 H CB -0.354 29.430 29.762 0.037 0.000 1.555 140 H HN 0.387 nan 8.280 nan 0.000 0.725 141 R N 1.802 122.437 120.500 0.225 0.000 2.608 141 R HA 0.414 4.754 4.340 -0.000 0.000 0.277 141 R C -0.535 175.851 176.300 0.143 0.000 1.341 141 R CA -0.208 55.988 56.100 0.160 0.000 1.199 141 R CB -0.159 30.224 30.300 0.138 0.000 1.156 141 R HN 0.130 nan 8.270 nan 0.000 0.558 142 V N -0.998 118.997 119.914 0.134 0.000 3.147 142 V HA 0.457 4.577 4.120 -0.000 0.000 0.306 142 V C -2.195 173.990 176.094 0.152 0.000 1.209 142 V CA -2.220 60.156 62.300 0.127 0.000 1.023 142 V CB 1.969 33.837 31.823 0.076 0.000 1.059 142 V HN 0.244 nan 8.190 nan 0.000 0.435 143 P HA 0.108 nan 4.420 nan 0.000 0.211 143 P C 0.770 178.111 177.300 0.068 0.000 1.181 143 P CA 2.390 65.612 63.100 0.203 0.000 0.929 143 P CB -0.373 31.441 31.700 0.189 0.000 0.789 144 G N -0.305 108.521 108.800 0.043 0.000 3.413 144 G HA2 0.017 3.977 3.960 -0.000 0.000 0.556 144 G HA3 0.017 3.977 3.960 -0.000 0.000 0.556 144 G C -0.117 174.768 174.900 -0.025 0.000 0.870 144 G CA -0.146 44.955 45.100 0.001 0.000 0.729 144 G HN 0.527 nan 8.290 nan 0.000 0.428 145 S N 0.135 115.823 115.700 -0.020 0.000 3.388 145 S HA -0.189 4.281 4.470 -0.000 0.000 0.569 145 S C 1.361 175.943 174.600 -0.030 0.000 0.676 145 S CA 1.340 59.522 58.200 -0.030 0.000 1.373 145 S CB -1.100 62.075 63.200 -0.043 0.000 1.106 145 S HN 2.122 nan 8.310 nan 0.000 0.833 146 I N 2.461 123.020 120.570 -0.018 0.000 3.939 146 I HA 0.536 4.706 4.170 -0.000 0.000 0.313 146 I C 1.176 177.278 176.117 -0.025 0.000 1.274 146 I CA 0.261 61.556 61.300 -0.009 0.000 1.301 146 I CB 0.179 38.182 38.000 0.006 0.000 1.105 146 I HN 0.581 nan 8.210 nan 0.000 0.427 147 G N 0.722 109.495 108.800 -0.044 0.000 3.252 147 G HA2 0.495 4.455 3.960 -0.000 0.000 0.181 147 G HA3 0.495 4.455 3.960 -0.000 0.000 0.181 147 G C -0.084 174.786 174.900 -0.050 0.000 1.187 147 G CA 0.042 45.098 45.100 -0.074 0.000 0.886 147 G HN 0.189 nan 8.290 nan 0.000 0.615 148 Q N -1.501 118.258 119.800 -0.067 0.000 2.164 148 Q HA 0.310 4.650 4.340 -0.000 0.000 0.165 148 Q C 0.233 176.208 176.000 -0.041 0.000 0.570 148 Q CA -0.118 55.664 55.803 -0.036 0.000 0.759 148 Q CB 0.735 29.468 28.738 -0.009 0.000 1.059 148 Q HN 0.449 nan 8.270 nan 0.000 0.464 149 N N -0.756 117.914 118.700 -0.050 0.000 3.632 149 N HA -0.016 4.724 4.740 -0.000 0.000 0.361 149 N C 0.369 175.849 175.510 -0.049 0.000 1.476 149 N CA 0.116 53.140 53.050 -0.043 0.000 0.783 149 N CB 0.283 38.755 38.487 -0.026 0.000 2.639 149 N HN 0.142 nan 8.380 nan 0.000 0.512 150 Q N 0.351 120.130 119.800 -0.034 0.000 2.030 150 Q HA -0.097 4.243 4.340 -0.000 0.000 0.204 150 Q C 1.057 177.039 176.000 -0.030 0.000 0.986 150 Q CA 2.904 58.688 55.803 -0.031 0.000 0.843 150 Q CB -0.466 28.260 28.738 -0.021 0.000 0.904 150 Q HN 0.687 nan 8.270 nan 0.000 0.420 151 T N 1.403 115.947 114.554 -0.017 0.000 2.565 151 T HA -0.189 4.161 4.350 -0.000 0.000 0.265 151 T C -0.741 173.955 174.700 -0.008 0.000 1.082 151 T CA 2.140 64.238 62.100 -0.003 0.000 1.173 151 T CB -1.292 67.583 68.868 0.012 0.000 0.864 151 T HN 0.418 nan 8.240 nan 0.000 0.425 152 P HA 0.065 nan 4.420 nan 0.000 0.215 152 P C 1.392 178.604 177.300 -0.146 0.000 1.157 152 P CA 1.706 64.753 63.100 -0.088 0.000 0.863 152 P CB -0.436 31.155 31.700 -0.182 0.000 0.787 153 G N -0.576 108.146 108.800 -0.130 0.000 5.045 153 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.229 153 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.229 153 G C 0.442 175.251 174.900 -0.152 0.000 1.440 153 G CA 0.698 45.730 45.100 -0.112 0.000 0.936 153 G HN 0.643 nan 8.290 nan 0.000 0.690 154 K N 0.769 121.043 120.400 -0.211 0.000 2.632 154 K HA 0.724 5.044 4.320 -0.000 0.000 0.267 154 K C -0.405 175.987 176.600 -0.347 0.000 1.028 154 K CA -0.271 55.887 56.287 -0.215 0.000 1.045 154 K CB 1.135 33.544 32.500 -0.152 0.000 1.400 154 K HN 0.663 nan 8.250 nan 0.000 0.522 155 V N 2.230 121.990 119.914 -0.255 0.000 2.313 155 V HA 0.220 4.340 4.120 -0.000 0.000 0.278 155 V C -0.496 175.503 176.094 -0.159 0.000 1.017 155 V CA -0.807 61.347 62.300 -0.243 0.000 0.823 155 V CB -0.218 31.543 31.823 -0.105 0.000 1.010 155 V HN 0.488 nan 8.190 nan 0.000 0.443 156 F N 3.420 123.360 119.950 -0.018 0.000 2.647 156 F HA 0.009 4.536 4.527 -0.000 0.000 0.363 156 F C 1.381 177.168 175.800 -0.023 0.000 1.130 156 F CA 0.204 58.192 58.000 -0.020 0.000 1.351 156 F CB 0.143 39.127 39.000 -0.025 0.000 1.026 156 F HN 0.398 nan 8.300 nan 0.000 0.607 157 K N 1.252 121.768 120.400 0.194 0.000 2.230 157 K HA 0.334 4.654 4.320 -0.000 0.000 0.253 157 K C 1.276 177.911 176.600 0.059 0.000 1.008 157 K CA 0.415 56.757 56.287 0.092 0.000 0.910 157 K CB -0.024 32.517 32.500 0.068 0.000 0.994 157 K HN 0.862 nan 8.250 nan 0.000 0.495 158 G N 0.479 109.293 108.800 0.025 0.000 2.245 158 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.264 158 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.264 158 G C 0.245 175.095 174.900 -0.084 0.000 0.985 158 G CA 0.215 45.304 45.100 -0.017 0.000 0.625 158 G HN 0.475 nan 8.290 nan 0.000 0.536 159 K N 2.108 122.486 120.400 -0.037 0.000 2.405 159 K HA 0.028 4.348 4.320 -0.000 0.000 0.273 159 K C 0.782 177.283 176.600 -0.164 0.000 1.116 159 K CA 0.577 56.827 56.287 -0.063 0.000 1.155 159 K CB -0.105 32.401 32.500 0.010 0.000 0.858 159 K HN 0.568 nan 8.250 nan 0.000 0.477 160 K N 5.226 125.384 120.400 -0.404 0.000 2.472 160 K HA -0.009 4.311 4.320 -0.000 0.000 0.280 160 K C 0.450 176.851 176.600 -0.332 0.000 1.028 160 K CA 0.574 56.313 56.287 -0.913 0.000 1.045 160 K CB 0.068 31.494 32.500 -1.790 0.000 0.902 160 K HN 0.573 nan 8.250 nan 0.000 0.478 161 M N 0.047 119.651 119.600 0.007 0.000 2.522 161 M HA 0.358 4.838 4.480 -0.000 0.000 0.171 161 M C -0.598 175.846 176.300 0.239 0.000 0.944 161 M CA -0.574 54.824 55.300 0.163 0.000 0.844 161 M CB 0.901 33.569 32.600 0.113 0.000 2.871 161 M HN 0.719 nan 8.290 nan 0.000 0.391 162 A N 1.988 124.951 122.820 0.239 0.000 6.152 162 A HA 0.234 4.554 4.320 -0.000 0.000 0.308 162 A C 0.813 178.440 177.584 0.071 0.000 1.919 162 A CA 1.698 53.799 52.037 0.106 0.000 0.811 162 A CB -2.125 16.928 19.000 0.088 0.000 1.220 162 A HN 3.106 nan 8.150 nan 0.000 0.409 163 G N -2.523 106.276 108.800 -0.002 0.000 3.190 163 G HA2 0.458 4.418 3.960 -0.000 0.000 0.686 163 G HA3 0.458 4.418 3.960 -0.000 0.000 0.686 163 G C -0.326 174.501 174.900 -0.121 0.000 1.033 163 G CA 0.883 45.968 45.100 -0.027 0.000 0.797 163 G HN 2.623 nan 8.290 nan 0.000 0.567 164 Q N 0.425 120.154 119.800 -0.119 0.000 3.536 164 Q HA -0.001 4.339 4.340 -0.000 0.000 0.380 164 Q C 0.259 176.107 176.000 -0.252 0.000 1.165 164 Q CA 1.782 57.484 55.803 -0.169 0.000 1.018 164 Q CB -0.012 28.663 28.738 -0.105 0.000 1.272 164 Q HN 1.006 nan 8.270 nan 0.000 0.564 165 M N 4.592 123.978 119.600 -0.357 0.000 2.078 165 M HA 0.601 5.081 4.480 -0.000 0.000 0.320 165 M C -0.071 176.046 176.300 -0.305 0.000 0.969 165 M CA 0.698 55.756 55.300 -0.403 0.000 0.929 165 M CB 0.774 33.023 32.600 -0.585 0.000 1.504 165 M HN 0.900 nan 8.290 nan 0.000 0.419 166 G N 2.792 111.460 108.800 -0.219 0.000 2.331 166 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.479 166 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.479 166 G C -1.203 173.635 174.900 -0.103 0.000 1.262 166 G CA -0.912 44.099 45.100 -0.148 0.000 1.029 166 G HN 0.787 nan 8.290 nan 0.000 0.487 167 N N 1.084 119.742 118.700 -0.070 0.000 2.607 167 N HA -0.129 4.611 4.740 -0.000 0.000 0.285 167 N C -0.156 175.328 175.510 -0.043 0.000 1.151 167 N CA 2.258 55.281 53.050 -0.046 0.000 0.749 167 N CB -1.110 37.352 38.487 -0.041 0.000 0.923 167 N HN 1.241 nan 8.380 nan 0.000 0.552 168 E N -1.274 118.904 120.200 -0.037 0.000 2.597 168 E HA 0.285 4.635 4.350 -0.000 0.000 0.310 168 E C 0.424 177.011 176.600 -0.021 0.000 0.970 168 E CA -0.938 55.444 56.400 -0.030 0.000 0.819 168 E CB 1.282 30.956 29.700 -0.043 0.000 1.267 168 E HN 0.048 nan 8.360 nan 0.000 0.411 169 R N 0.813 121.308 120.500 -0.009 0.000 2.402 169 R HA -0.285 4.055 4.340 -0.000 0.000 0.201 169 R C 0.649 176.945 176.300 -0.007 0.000 1.053 169 R CA 2.914 59.013 56.100 -0.001 0.000 0.698 169 R CB -1.675 28.626 30.300 0.002 0.000 0.892 169 R HN 1.197 nan 8.270 nan 0.000 0.355 170 V N -2.125 117.783 119.914 -0.010 0.000 3.666 170 V HA -0.245 3.875 4.120 -0.000 0.000 0.517 170 V C -0.042 176.046 176.094 -0.009 0.000 0.682 170 V CA 1.294 63.587 62.300 -0.012 0.000 2.067 170 V CB -1.050 30.759 31.823 -0.023 0.000 2.480 170 V HN 0.710 nan 8.190 nan 0.000 0.513 171 T N 3.016 117.567 114.554 -0.006 0.000 2.906 171 T HA 0.820 5.170 4.350 -0.000 0.000 0.283 171 T C 0.670 175.363 174.700 -0.012 0.000 1.098 171 T CA 0.340 62.437 62.100 -0.006 0.000 0.960 171 T CB 1.623 70.491 68.868 0.000 0.000 1.776 171 T HN 1.493 nan 8.240 nan 0.000 0.594 172 V N -0.500 119.405 119.914 -0.014 0.000 3.221 172 V HA 0.301 4.421 4.120 -0.000 0.000 0.254 172 V C -0.067 176.015 176.094 -0.020 0.000 1.586 172 V CA -0.231 62.057 62.300 -0.019 0.000 1.074 172 V CB -0.143 31.665 31.823 -0.026 0.000 0.912 172 V HN 0.957 nan 8.190 nan 0.000 0.426 173 Q N 0.279 120.067 119.800 -0.020 0.000 1.770 173 Q HA -0.269 4.071 4.340 -0.000 0.000 0.062 173 Q C 0.617 176.599 176.000 -0.031 0.000 1.307 173 Q CA 0.840 56.631 55.803 -0.021 0.000 0.199 173 Q CB -1.104 27.626 28.738 -0.013 0.000 4.790 173 Q HN 0.675 nan 8.270 nan 0.000 0.301 174 S N -0.396 115.284 115.700 -0.033 0.000 4.054 174 S HA -0.287 4.183 4.470 -0.000 0.000 0.618 174 S C -0.006 174.560 174.600 -0.056 0.000 2.026 174 S CA 1.425 59.601 58.200 -0.040 0.000 4.205 174 S CB -0.849 62.332 63.200 -0.030 0.000 0.233 174 S HN 1.377 nan 8.310 nan 0.000 0.612 175 L N 0.672 121.864 121.223 -0.051 0.000 2.619 175 L HA -0.126 4.214 4.340 -0.000 0.000 0.533 175 L C -0.371 176.455 176.870 -0.073 0.000 1.002 175 L CA 0.534 55.338 54.840 -0.060 0.000 1.266 175 L CB -0.483 41.536 42.059 -0.067 0.000 1.549 175 L HN 0.714 nan 8.230 nan 0.000 0.778 176 D N 2.320 122.682 120.400 -0.063 0.000 2.357 176 D HA 0.389 5.029 4.640 -0.000 0.000 0.242 176 D C 0.197 176.450 176.300 -0.077 0.000 1.153 176 D CA -0.044 53.917 54.000 -0.064 0.000 0.918 176 D CB 1.315 42.085 40.800 -0.049 0.000 1.181 176 D HN 0.327 nan 8.370 nan 0.000 0.435 177 V N 0.075 119.942 119.914 -0.079 0.000 2.277 177 V HA 0.146 4.266 4.120 -0.000 0.000 0.269 177 V C 1.289 177.353 176.094 -0.051 0.000 1.036 177 V CA -0.747 61.503 62.300 -0.083 0.000 0.821 177 V CB 0.499 32.258 31.823 -0.107 0.000 1.052 177 V HN 0.340 nan 8.190 nan 0.000 0.462 178 V N 3.879 123.766 119.914 -0.045 0.000 2.214 178 V HA -0.092 4.028 4.120 -0.000 0.000 0.247 178 V C 1.284 177.367 176.094 -0.018 0.000 1.051 178 V CA 1.768 64.050 62.300 -0.031 0.000 1.003 178 V CB -0.688 31.116 31.823 -0.031 0.000 0.635 178 V HN 0.915 nan 8.190 nan 0.000 0.447 179 R N -1.078 119.414 120.500 -0.013 0.000 2.621 179 R HA 0.525 4.865 4.340 -0.000 0.000 0.284 179 R C -1.128 175.179 176.300 0.011 0.000 0.998 179 R CA -0.484 55.616 56.100 0.001 0.000 0.895 179 R CB 2.400 32.703 30.300 0.005 0.000 1.195 179 R HN 0.095 nan 8.270 nan 0.000 0.450 180 V N 0.928 120.857 119.914 0.026 0.000 2.993 180 V HA 0.009 4.129 4.120 -0.000 0.000 0.377 180 V C 0.125 176.245 176.094 0.043 0.000 1.318 180 V CA -0.284 62.049 62.300 0.054 0.000 1.312 180 V CB -0.080 31.794 31.823 0.086 0.000 1.342 180 V HN 0.635 nan 8.190 nan 0.000 0.544 181 D N 2.448 122.864 120.400 0.028 0.000 2.359 181 D HA 0.235 4.875 4.640 -0.000 0.000 0.273 181 D C 0.821 177.132 176.300 0.019 0.000 1.362 181 D CA 0.654 54.666 54.000 0.020 0.000 1.010 181 D CB 0.952 41.761 40.800 0.015 0.000 1.090 181 D HN 0.434 nan 8.370 nan 0.000 0.521 182 A N 4.162 126.991 122.820 0.016 0.000 2.847 182 A HA 0.241 4.561 4.320 -0.000 0.000 0.194 182 A C 1.244 178.830 177.584 0.004 0.000 1.893 182 A CA 1.121 53.162 52.037 0.008 0.000 0.983 182 A CB -0.308 18.691 19.000 -0.002 0.000 1.762 182 A HN 0.656 nan 8.150 nan 0.000 0.802 183 E N -1.794 118.406 120.200 -0.000 0.000 4.179 183 E HA -0.358 3.992 4.350 -0.000 0.000 0.195 183 E C 1.239 177.839 176.600 0.001 0.000 1.268 183 E CA 2.414 58.814 56.400 -0.000 0.000 2.263 183 E CB -1.125 28.576 29.700 0.002 0.000 1.863 183 E HN 0.784 nan 8.360 nan 0.000 0.334 184 R N 2.134 122.636 120.500 0.003 0.000 2.313 184 R HA 0.196 4.536 4.340 -0.000 0.000 0.199 184 R C -0.217 176.085 176.300 0.004 0.000 0.958 184 R CA 0.654 56.756 56.100 0.004 0.000 1.047 184 R CB -0.452 29.851 30.300 0.006 0.000 0.955 184 R HN 0.291 nan 8.270 nan 0.000 0.481 185 N N 0.490 119.192 118.700 0.003 0.000 2.699 185 N HA -0.158 4.582 4.740 -0.000 0.000 0.257 185 N C -1.373 174.142 175.510 0.009 0.000 1.077 185 N CA 0.734 53.786 53.050 0.003 0.000 0.702 185 N CB -0.883 37.603 38.487 -0.002 0.000 0.886 185 N HN 0.177 nan 8.380 nan 0.000 0.549 186 L N 0.581 121.814 121.223 0.016 0.000 2.354 186 L HA 0.748 5.088 4.340 -0.000 0.000 0.264 186 L C -0.503 176.386 176.870 0.031 0.000 1.008 186 L CA -0.849 54.002 54.840 0.018 0.000 0.819 186 L CB 1.949 44.016 42.059 0.012 0.000 1.339 186 L HN 0.281 nan 8.230 nan 0.000 0.420 187 L N 3.154 124.392 121.223 0.025 0.000 2.541 187 L HA 0.575 4.915 4.340 -0.000 0.000 0.266 187 L C -1.851 175.014 176.870 -0.008 0.000 0.966 187 L CA -0.156 54.699 54.840 0.025 0.000 0.871 187 L CB 1.379 43.470 42.059 0.054 0.000 1.232 187 L HN 0.377 nan 8.230 nan 0.000 0.408 188 L N 5.645 126.858 121.223 -0.017 0.000 2.322 188 L HA 0.856 5.196 4.340 -0.000 0.000 0.279 188 L C 0.122 176.963 176.870 -0.049 0.000 1.036 188 L CA -0.996 53.827 54.840 -0.029 0.000 0.807 188 L CB 1.723 43.770 42.059 -0.021 0.000 1.226 188 L HN 0.568 nan 8.230 nan 0.000 0.433 189 V N -0.609 119.273 119.914 -0.054 0.000 3.182 189 V HA 0.512 4.632 4.120 -0.000 0.000 0.311 189 V C 0.849 176.910 176.094 -0.056 0.000 1.221 189 V CA -0.890 61.371 62.300 -0.065 0.000 1.060 189 V CB 1.915 33.694 31.823 -0.074 0.000 1.164 189 V HN 0.595 nan 8.190 nan 0.000 0.466 190 K N 0.561 120.927 120.400 -0.057 0.000 2.097 190 K HA 0.225 4.545 4.320 -0.000 0.000 0.206 190 K C 0.765 177.334 176.600 -0.051 0.000 1.049 190 K CA 1.563 57.818 56.287 -0.053 0.000 0.933 190 K CB -0.470 32.000 32.500 -0.050 0.000 0.717 190 K HN 1.543 nan 8.250 nan 0.000 0.442 191 G N -1.828 106.943 108.800 -0.047 0.000 2.375 191 G HA2 0.332 4.292 3.960 -0.000 0.000 0.663 191 G HA3 0.332 4.292 3.960 -0.000 0.000 0.663 191 G C -1.207 173.672 174.900 -0.036 0.000 1.391 191 G CA -0.107 44.968 45.100 -0.042 0.000 0.949 191 G HN 0.632 nan 8.290 nan 0.000 0.646 192 A N -1.759 121.042 122.820 -0.032 0.000 2.102 192 A HA 0.471 4.791 4.320 -0.000 0.000 0.249 192 A C 0.668 178.236 177.584 -0.027 0.000 1.348 192 A CA 1.111 53.132 52.037 -0.027 0.000 0.694 192 A CB -1.886 17.099 19.000 -0.025 0.000 1.175 192 A HN 2.641 nan 8.150 nan 0.000 0.287 193 V N 0.374 120.273 119.914 -0.025 0.000 2.925 193 V HA 0.989 5.109 4.120 -0.000 0.000 0.311 193 V C -1.687 174.395 176.094 -0.020 0.000 1.104 193 V CA -1.626 60.660 62.300 -0.025 0.000 0.954 193 V CB 1.882 33.688 31.823 -0.028 0.000 1.022 193 V HN 0.896 nan 8.190 nan 0.000 0.427 194 P HA 0.406 nan 4.420 nan 0.000 0.272 194 P C 0.393 177.685 177.300 -0.013 0.000 1.243 194 P CA 1.519 64.609 63.100 -0.017 0.000 0.803 194 P CB 0.238 31.928 31.700 -0.017 0.000 0.974 195 G N -1.312 107.482 108.800 -0.010 0.000 2.663 195 G HA2 0.291 4.251 3.960 -0.000 0.000 0.686 195 G HA3 0.291 4.251 3.960 -0.000 0.000 0.686 195 G C -0.666 174.231 174.900 -0.004 0.000 1.288 195 G CA -0.243 44.854 45.100 -0.005 0.000 0.836 195 G HN 0.701 nan 8.290 nan 0.000 0.584 196 A N 0.715 123.535 122.820 0.001 0.000 3.308 196 A HA 0.850 5.170 4.320 -0.000 0.000 0.275 196 A C 0.684 178.270 177.584 0.004 0.000 0.950 196 A CA 1.030 53.068 52.037 0.002 0.000 0.987 196 A CB -0.278 18.725 19.000 0.005 0.000 1.146 196 A HN 2.576 nan 8.150 nan 0.000 0.488 197 T N -0.893 113.662 114.554 0.002 0.000 0.541 197 T HA 0.176 4.526 4.350 -0.000 0.000 0.774 197 T C 1.548 176.252 174.700 0.008 0.000 0.992 197 T CA 1.229 63.331 62.100 0.003 0.000 4.077 197 T CB -1.073 67.798 68.868 0.004 0.000 2.303 197 T HN 2.370 nan 8.240 nan 0.000 0.398 198 G N 1.675 110.480 108.800 0.008 0.000 2.353 198 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.258 198 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.258 198 G C 0.367 175.279 174.900 0.020 0.000 1.013 198 G CA 0.672 45.781 45.100 0.015 0.000 0.622 198 G HN 1.697 nan 8.290 nan 0.000 0.535 199 S N 2.123 117.833 115.700 0.016 0.000 2.516 199 S HA 0.376 4.846 4.470 -0.000 0.000 0.282 199 S C 0.082 174.690 174.600 0.013 0.000 1.286 199 S CA -0.252 57.961 58.200 0.022 0.000 1.066 199 S CB 0.873 64.082 63.200 0.015 0.000 0.884 199 S HN 0.368 nan 8.310 nan 0.000 0.491 200 D N 2.520 122.940 120.400 0.035 0.000 2.493 200 D HA 0.232 4.872 4.640 -0.000 0.000 0.240 200 D C -0.052 176.222 176.300 -0.043 0.000 1.142 200 D CA 0.517 54.513 54.000 -0.007 0.000 0.872 200 D CB 0.254 41.115 40.800 0.102 0.000 1.173 200 D HN 0.320 nan 8.370 nan 0.000 0.467 201 L N 1.686 122.844 121.223 -0.109 0.000 2.354 201 L HA 0.541 4.881 4.340 -0.000 0.000 0.264 201 L C -0.412 176.384 176.870 -0.124 0.000 1.008 201 L CA -1.125 53.665 54.840 -0.082 0.000 0.819 201 L CB 1.583 43.611 42.059 -0.051 0.000 1.339 201 L HN 0.116 nan 8.230 nan 0.000 0.420 202 I N 2.290 122.828 120.570 -0.053 0.000 2.555 202 I HA 0.222 4.392 4.170 -0.000 0.000 0.275 202 I C -0.249 175.917 176.117 0.082 0.000 1.082 202 I CA -0.171 61.137 61.300 0.013 0.000 1.167 202 I CB 1.579 39.585 38.000 0.010 0.000 1.312 202 I HN 0.201 nan 8.210 nan 0.000 0.493 203 V N 7.575 127.544 119.914 0.091 0.000 2.406 203 V HA 0.629 4.749 4.120 -0.000 0.000 0.272 203 V C -0.175 176.014 176.094 0.157 0.000 1.043 203 V CA 0.048 62.384 62.300 0.060 0.000 0.915 203 V CB 0.658 32.477 31.823 -0.007 0.000 0.988 203 V HN 0.780 nan 8.190 nan 0.000 0.466 204 K N 6.879 127.337 120.400 0.095 0.000 2.480 204 K HA 0.728 5.048 4.320 -0.000 0.000 0.258 204 K C -3.091 173.524 176.600 0.025 0.000 0.990 204 K CA -2.195 54.191 56.287 0.165 0.000 0.857 204 K CB 2.056 34.693 32.500 0.229 0.000 1.384 204 K HN 0.325 nan 8.250 nan 0.000 0.446 205 P HA -0.066 nan 4.420 nan 0.000 0.264 205 P C -0.344 176.961 177.300 0.007 0.000 1.193 205 P CA 0.151 63.259 63.100 0.014 0.000 0.763 205 P CB 0.633 32.385 31.700 0.086 0.000 0.810 206 A N 3.968 126.772 122.820 -0.026 0.000 2.567 206 A HA 0.080 4.400 4.320 -0.000 0.000 0.240 206 A C 1.667 179.254 177.584 0.005 0.000 1.053 206 A CA 0.143 52.171 52.037 -0.014 0.000 0.755 206 A CB -0.305 18.678 19.000 -0.029 0.000 0.978 206 A HN 0.546 nan 8.150 nan 0.000 0.507 207 V N 0.722 120.643 119.914 0.012 0.000 2.667 207 V HA 0.001 4.121 4.120 -0.000 0.000 0.252 207 V C 0.872 176.972 176.094 0.010 0.000 1.065 207 V CA 1.445 63.756 62.300 0.018 0.000 1.083 207 V CB -0.942 30.894 31.823 0.022 0.000 0.692 207 V HN 0.700 nan 8.190 nan 0.000 0.468 208 K N 0.488 120.890 120.400 0.004 0.000 2.109 208 K HA 0.722 5.042 4.320 -0.000 0.000 0.243 208 K C 0.535 177.133 176.600 -0.003 0.000 1.006 208 K CA -0.063 56.224 56.287 0.001 0.000 0.917 208 K CB 1.310 33.809 32.500 -0.001 0.000 1.081 208 K HN 0.444 nan 8.250 nan 0.000 0.468 209 A N 0.000 122.818 122.820 -0.003 0.000 2.254 209 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 209 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 209 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486