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 1q86_1_M DATA FIRST_RESID 1 DATA SEQUENCE TSKKKRQRGS RTHGGGSHKN RRGAGHRGGR GDAGRDKHEF HNHEPLGKSG DATA SEQUENCE FKRPQKVQEE AATIDVREID ENVTLLAADD VAEXXXXXFR VDVRDVVEEA DATA SEQUENCE DDADYVKVLG AGQVRHELTL IADDFSEGAR EKVEGAGGSV ELTDLGEERQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.693 174.700 -0.012 0.000 1.109 1 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 1 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 2 S N 1.498 117.190 115.700 -0.013 0.000 2.690 2 S HA 0.568 5.038 4.470 -0.000 0.000 0.291 2 S C 1.318 175.905 174.600 -0.021 0.000 1.138 2 S CA -0.848 57.344 58.200 -0.013 0.000 1.013 2 S CB 1.969 65.163 63.200 -0.009 0.000 1.053 2 S HN 0.800 nan 8.310 nan 0.000 0.539 3 K N 1.105 121.493 120.400 -0.020 0.000 1.991 3 K HA -0.156 4.164 4.320 -0.000 0.000 0.212 3 K C 2.019 178.592 176.600 -0.046 0.000 1.049 3 K CA 1.651 57.920 56.287 -0.030 0.000 0.932 3 K CB -0.408 32.081 32.500 -0.020 0.000 0.717 3 K HN 0.664 nan 8.250 nan 0.000 0.441 4 K N 0.532 120.914 120.400 -0.031 0.000 2.059 4 K HA -0.247 4.073 4.320 -0.000 0.000 0.212 4 K C 2.131 178.697 176.600 -0.056 0.000 1.050 4 K CA 1.915 58.181 56.287 -0.036 0.000 0.927 4 K CB -0.179 32.321 32.500 -0.001 0.000 0.714 4 K HN -0.022 nan 8.250 nan 0.000 0.447 5 K N 1.311 121.689 120.400 -0.037 0.000 2.211 5 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 5 K C 1.513 178.081 176.600 -0.052 0.000 1.047 5 K CA 1.395 57.661 56.287 -0.034 0.000 0.935 5 K CB 0.014 32.502 32.500 -0.021 0.000 0.728 5 K HN 0.062 nan 8.250 nan 0.000 0.452 6 R N -0.350 120.109 120.500 -0.068 0.000 2.310 6 R HA 0.078 4.418 4.340 -0.000 0.000 0.202 6 R C 1.353 177.580 176.300 -0.122 0.000 0.933 6 R CA 0.072 56.128 56.100 -0.074 0.000 1.054 6 R CB 0.249 30.516 30.300 -0.056 0.000 0.985 6 R HN 0.202 nan 8.270 nan 0.000 0.489 7 Q N 0.495 120.168 119.800 -0.211 0.000 2.230 7 Q HA -0.018 4.322 4.340 -0.000 0.000 0.202 7 Q C 0.367 176.188 176.000 -0.297 0.000 0.963 7 Q CA 0.752 56.305 55.803 -0.416 0.000 0.866 7 Q CB 0.029 28.193 28.738 -0.957 0.000 0.931 7 Q HN 0.044 nan 8.270 nan 0.000 0.452 8 R N 0.766 121.188 120.500 -0.131 0.000 2.483 8 R HA 0.096 4.436 4.340 -0.000 0.000 0.329 8 R C 0.983 177.279 176.300 -0.007 0.000 0.961 8 R CA 1.054 57.146 56.100 -0.013 0.000 1.041 8 R CB -0.604 29.698 30.300 0.004 0.000 0.930 8 R HN 0.514 nan 8.270 nan 0.000 0.413 9 G N 1.121 109.939 108.800 0.030 0.000 2.201 9 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.212 9 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.212 9 G C 0.720 175.633 174.900 0.023 0.000 0.994 9 G CA 0.324 45.437 45.100 0.021 0.000 0.644 9 G HN 0.582 nan 8.290 nan 0.000 0.508 10 S N 0.237 115.952 115.700 0.025 0.000 2.562 10 S HA 0.253 4.723 4.470 -0.000 0.000 0.221 10 S C 1.601 176.251 174.600 0.084 0.000 0.975 10 S CA 1.336 59.556 58.200 0.033 0.000 0.918 10 S CB 0.253 63.449 63.200 -0.007 0.000 0.772 10 S HN 1.482 nan 8.310 nan 0.000 0.531 11 R N 0.418 120.991 120.500 0.122 0.000 1.247 11 R HA -0.299 4.041 4.340 -0.000 0.000 0.031 11 R C 1.369 177.753 176.300 0.139 0.000 0.958 11 R CA 2.727 58.889 56.100 0.104 0.000 1.979 11 R CB -2.691 27.633 30.300 0.040 0.000 0.185 11 R HN 0.660 nan 8.270 nan 0.000 0.728 12 T N -2.075 112.559 114.554 0.133 0.000 3.129 12 T HA 0.116 4.466 4.350 -0.000 0.000 0.251 12 T C 0.423 175.243 174.700 0.201 0.000 1.117 12 T CA 0.761 62.937 62.100 0.127 0.000 1.034 12 T CB -0.421 68.504 68.868 0.094 0.000 0.968 12 T HN 0.640 nan 8.240 nan 0.000 0.526 13 H N 1.339 120.421 119.070 0.020 0.000 2.506 13 H HA -0.172 4.384 4.556 -0.000 0.000 0.323 13 H C 1.414 176.756 175.328 0.023 0.000 1.076 13 H CA 0.169 56.228 56.048 0.019 0.000 1.108 13 H CB -1.607 28.167 29.762 0.020 0.000 1.569 13 H HN 0.795 nan 8.280 nan 0.000 0.399 14 G N -0.368 108.494 108.800 0.104 0.000 2.258 14 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.274 14 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.274 14 G C 1.051 175.997 174.900 0.078 0.000 1.021 14 G CA 0.708 45.850 45.100 0.070 0.000 0.798 14 G HN 0.850 nan 8.290 nan 0.000 0.507 15 G N -1.114 107.738 108.800 0.087 0.000 3.126 15 G HA2 0.570 4.530 3.960 -0.000 0.000 0.224 15 G HA3 0.570 4.530 3.960 -0.000 0.000 0.224 15 G C 1.410 176.345 174.900 0.059 0.000 1.142 15 G CA 1.440 46.588 45.100 0.079 0.000 0.759 15 G HN 1.981 nan 8.290 nan 0.000 0.550 16 G N 0.167 109.000 108.800 0.055 0.000 2.498 16 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.245 16 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.245 16 G C 0.422 175.348 174.900 0.043 0.000 1.204 16 G CA 0.172 45.298 45.100 0.044 0.000 0.933 16 G HN 1.199 nan 8.290 nan 0.000 0.574 17 S N 1.011 116.730 115.700 0.032 0.000 2.593 17 S HA 0.091 4.561 4.470 -0.000 0.000 0.300 17 S C 1.756 176.373 174.600 0.030 0.000 1.267 17 S CA 0.991 59.217 58.200 0.043 0.000 1.065 17 S CB 0.125 63.330 63.200 0.009 0.000 0.807 17 S HN 1.707 nan 8.310 nan 0.000 0.499 18 H N 4.403 123.455 119.070 -0.030 0.000 2.568 18 H HA 0.076 4.631 4.556 -0.000 0.000 0.281 18 H C 0.830 176.121 175.328 -0.062 0.000 1.028 18 H CA 1.149 57.172 56.048 -0.040 0.000 1.199 18 H CB -0.032 29.713 29.762 -0.028 0.000 1.352 18 H HN 0.667 nan 8.280 nan 0.000 0.605 19 K N 0.189 120.323 120.400 -0.443 0.000 2.417 19 K HA 0.046 4.366 4.320 -0.000 0.000 0.196 19 K C 0.897 177.314 176.600 -0.306 0.000 1.023 19 K CA -0.159 55.859 56.287 -0.449 0.000 1.122 19 K CB 0.441 32.768 32.500 -0.289 0.000 0.850 19 K HN 0.307 nan 8.250 nan 0.000 0.521 20 N N 1.202 119.721 118.700 -0.301 0.000 2.324 20 N HA -0.012 4.728 4.740 -0.000 0.000 0.192 20 N C 0.347 175.453 175.510 -0.674 0.000 1.046 20 N CA 0.599 53.355 53.050 -0.491 0.000 0.898 20 N CB -0.011 38.230 38.487 -0.411 0.000 1.079 20 N HN -0.009 nan 8.380 nan 0.000 0.456 21 R N 2.177 122.436 120.500 -0.402 0.000 3.491 21 R HA 0.069 4.409 4.340 -0.000 0.000 0.186 21 R C 0.680 176.906 176.300 -0.123 0.000 1.737 21 R CA 0.315 56.298 56.100 -0.195 0.000 1.218 21 R CB 0.052 30.323 30.300 -0.048 0.000 1.301 21 R HN 0.230 nan 8.270 nan 0.000 0.703 22 R N -0.411 120.011 120.500 -0.131 0.000 2.261 22 R HA 0.354 4.693 4.340 -0.000 0.000 0.116 22 R C 1.141 177.440 176.300 -0.001 0.000 1.533 22 R CA -0.213 55.846 56.100 -0.067 0.000 1.423 22 R CB -0.067 30.180 30.300 -0.089 0.000 1.225 22 R HN 0.407 nan 8.270 nan 0.000 0.476 23 G N -0.770 108.037 108.800 0.011 0.000 2.641 23 G HA2 0.354 4.314 3.960 -0.000 0.000 0.239 23 G HA3 0.354 4.314 3.960 -0.000 0.000 0.239 23 G C 0.482 175.420 174.900 0.063 0.000 1.402 23 G CA 0.127 45.245 45.100 0.031 0.000 1.046 23 G HN 0.493 nan 8.290 nan 0.000 0.565 24 A N -0.922 121.927 122.820 0.049 0.000 2.186 24 A HA 0.100 4.420 4.320 -0.000 0.000 0.219 24 A C 2.411 180.034 177.584 0.066 0.000 1.159 24 A CA 2.065 54.136 52.037 0.055 0.000 0.680 24 A CB -0.873 18.151 19.000 0.041 0.000 0.787 24 A HN 0.977 nan 8.150 nan 0.000 0.467 25 G N -1.214 107.623 108.800 0.063 0.000 2.422 25 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 25 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 25 G C 1.455 176.420 174.900 0.108 0.000 1.146 25 G CA 1.260 46.395 45.100 0.058 0.000 0.769 25 G HN 0.718 nan 8.290 nan 0.000 0.547 26 H N 0.814 119.885 119.070 0.002 0.000 2.491 26 H HA 0.123 4.679 4.556 -0.000 0.000 0.290 26 H C 2.337 177.677 175.328 0.020 0.000 1.050 26 H CA 0.906 56.957 56.048 0.004 0.000 1.309 26 H CB 0.073 29.833 29.762 -0.003 0.000 1.392 26 H HN 0.306 nan 8.280 nan 0.000 0.554 27 R N -1.098 119.416 120.500 0.024 0.000 2.362 27 R HA 0.199 4.539 4.340 -0.000 0.000 0.227 27 R C 0.915 177.238 176.300 0.039 0.000 0.905 27 R CA 0.471 56.552 56.100 -0.031 0.000 1.067 27 R CB 0.631 30.929 30.300 -0.003 0.000 1.078 27 R HN 0.391 nan 8.270 nan 0.000 0.516 28 G N 1.037 109.886 108.800 0.082 0.000 2.147 28 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.244 28 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.244 28 G C 0.344 175.382 174.900 0.229 0.000 1.005 28 G CA 0.073 45.278 45.100 0.175 0.000 0.713 28 G HN 0.759 nan 8.290 nan 0.000 0.515 29 G N -1.876 106.996 108.800 0.118 0.000 2.576 29 G HA2 0.352 4.312 3.960 -0.000 0.000 0.686 29 G HA3 0.352 4.312 3.960 -0.000 0.000 0.686 29 G C -0.459 174.480 174.900 0.066 0.000 1.242 29 G CA 0.094 45.254 45.100 0.099 0.000 0.819 29 G HN 0.991 nan 8.290 nan 0.000 0.655 30 R N 0.928 121.457 120.500 0.049 0.000 2.449 30 R HA 0.515 4.855 4.340 -0.000 0.000 0.296 30 R C 1.683 178.003 176.300 0.032 0.000 1.047 30 R CA 2.430 58.551 56.100 0.035 0.000 1.018 30 R CB 0.303 30.620 30.300 0.028 0.000 0.962 30 R HN 2.489 nan 8.270 nan 0.000 0.428 31 G N 3.371 112.188 108.800 0.029 0.000 2.611 31 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.301 31 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.301 31 G C 0.119 175.041 174.900 0.038 0.000 1.233 31 G CA 0.405 45.523 45.100 0.030 0.000 0.993 31 G HN 0.658 nan 8.290 nan 0.000 0.553 32 D N 2.371 122.795 120.400 0.040 0.000 2.324 32 D HA 0.459 5.099 4.640 -0.000 0.000 0.235 32 D C 1.470 177.754 176.300 -0.027 0.000 1.095 32 D CA 0.951 54.979 54.000 0.046 0.000 0.871 32 D CB -0.501 40.341 40.800 0.070 0.000 0.906 32 D HN 0.879 nan 8.370 nan 0.000 0.522 33 A N -0.278 122.538 122.820 -0.007 0.000 2.587 33 A HA 0.358 4.678 4.320 -0.000 0.000 0.235 33 A C 1.681 179.207 177.584 -0.096 0.000 1.044 33 A CA 0.826 52.860 52.037 -0.006 0.000 0.754 33 A CB -0.047 18.988 19.000 0.058 0.000 0.968 33 A HN 0.422 nan 8.150 nan 0.000 0.509 34 G N 2.001 110.738 108.800 -0.106 0.000 2.168 34 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.263 34 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.263 34 G C 0.798 175.459 174.900 -0.398 0.000 0.977 34 G CA 1.083 45.992 45.100 -0.319 0.000 0.659 34 G HN 1.668 nan 8.290 nan 0.000 0.533 35 R N 0.914 121.183 120.500 -0.384 0.000 2.397 35 R HA 0.081 4.421 4.340 -0.000 0.000 0.213 35 R C 1.428 177.523 176.300 -0.341 0.000 1.102 35 R CA 1.993 57.705 56.100 -0.646 0.000 1.040 35 R CB -0.305 29.500 30.300 -0.825 0.000 0.844 35 R HN 0.491 nan 8.270 nan 0.000 0.478 36 D N -1.782 118.512 120.400 -0.178 0.000 2.500 36 D HA 0.119 4.759 4.640 -0.000 0.000 0.217 36 D C 0.521 176.803 176.300 -0.031 0.000 1.159 36 D CA -0.229 53.722 54.000 -0.080 0.000 0.828 36 D CB 0.330 41.086 40.800 -0.073 0.000 1.039 36 D HN 0.024 nan 8.370 nan 0.000 0.512 37 K N 0.497 120.887 120.400 -0.016 0.000 4.450 37 K HA 0.112 4.432 4.320 -0.000 0.000 0.247 37 K C 1.866 178.558 176.600 0.154 0.000 1.242 37 K CA 0.054 56.393 56.287 0.086 0.000 1.820 37 K CB -0.620 31.985 32.500 0.175 0.000 2.701 37 K HN 0.082 nan 8.250 nan 0.000 0.569 38 H N 1.455 120.566 119.070 0.068 0.000 2.521 38 H HA 0.101 4.657 4.556 -0.000 0.000 0.286 38 H C -0.187 175.157 175.328 0.027 0.000 1.034 38 H CA 0.886 56.975 56.048 0.068 0.000 1.278 38 H CB 0.129 29.919 29.762 0.047 0.000 1.386 38 H HN 0.345 nan 8.280 nan 0.000 0.567 39 E N 0.780 120.765 120.200 -0.358 0.000 3.385 39 E HA 0.110 4.460 4.350 -0.000 0.000 0.206 39 E C 0.289 176.742 176.600 -0.244 0.000 0.997 39 E CA -0.469 55.781 56.400 -0.249 0.000 1.278 39 E CB -0.049 29.508 29.700 -0.238 0.000 1.165 39 E HN 0.414 nan 8.360 nan 0.000 0.452 40 F N 0.028 119.807 119.950 -0.285 0.000 2.234 40 F HA -0.022 4.505 4.527 -0.000 0.000 0.299 40 F C 1.056 176.814 175.800 -0.071 0.000 1.087 40 F CA 0.275 58.126 58.000 -0.248 0.000 1.340 40 F CB -0.648 38.188 39.000 -0.275 0.000 1.031 40 F HN 0.012 nan 8.300 nan 0.000 0.500 41 H N 2.784 121.374 119.070 -0.801 0.000 3.173 41 H HA -0.069 4.487 4.556 -0.000 0.000 0.311 41 H C 0.426 175.723 175.328 -0.052 0.000 0.972 41 H CA 0.913 56.691 56.048 -0.450 0.000 1.384 41 H CB -0.581 28.878 29.762 -0.505 0.000 1.349 41 H HN 0.527 nan 8.280 nan 0.000 0.582 42 N N 1.403 120.173 118.700 0.117 0.000 2.758 42 N HA -0.204 4.536 4.740 -0.000 0.000 0.248 42 N C -1.049 174.439 175.510 -0.037 0.000 1.076 42 N CA 0.199 53.271 53.050 0.038 0.000 0.696 42 N CB -1.046 37.425 38.487 -0.027 0.000 0.979 42 N HN 0.632 nan 8.380 nan 0.000 0.550 43 H N 0.045 119.138 119.070 0.038 0.000 2.679 43 H HA 0.300 4.856 4.556 -0.000 0.000 0.360 43 H C -0.435 174.916 175.328 0.038 0.000 1.105 43 H CA -0.602 55.462 56.048 0.027 0.000 1.196 43 H CB 1.121 30.898 29.762 0.026 0.000 1.636 43 H HN 0.096 nan 8.280 nan 0.000 0.531 44 E N 4.404 124.677 120.200 0.122 0.000 2.392 44 E HA 0.063 4.413 4.350 -0.000 0.000 0.264 44 E C -1.931 174.724 176.600 0.092 0.000 1.024 44 E CA -1.595 54.854 56.400 0.083 0.000 0.903 44 E CB 0.353 30.081 29.700 0.047 0.000 0.963 44 E HN 0.428 nan 8.360 nan 0.000 0.432 45 P HA -0.066 nan 4.420 nan 0.000 0.267 45 P C -0.282 177.035 177.300 0.028 0.000 1.201 45 P CA 0.280 63.405 63.100 0.042 0.000 0.775 45 P CB 0.566 32.281 31.700 0.024 0.000 0.854 46 L N 1.007 122.237 121.223 0.011 0.000 2.467 46 L HA 0.529 4.869 4.340 -0.000 0.000 0.270 46 L C 1.307 178.180 176.870 0.004 0.000 1.205 46 L CA 0.639 55.482 54.840 0.005 0.000 0.828 46 L CB -0.308 41.744 42.059 -0.011 0.000 1.101 46 L HN 0.813 nan 8.230 nan 0.000 0.479 47 G N 1.432 110.236 108.800 0.007 0.000 2.339 47 G HA2 0.035 3.995 3.960 -0.000 0.000 0.381 47 G HA3 0.035 3.995 3.960 -0.000 0.000 0.381 47 G C -1.701 173.207 174.900 0.013 0.000 1.400 47 G CA -0.954 44.151 45.100 0.008 0.000 1.002 47 G HN 0.442 nan 8.290 nan 0.000 0.633 48 K N -0.266 120.142 120.400 0.015 0.000 2.164 48 K HA 0.748 5.068 4.320 -0.000 0.000 0.258 48 K C -0.626 175.990 176.600 0.026 0.000 0.951 48 K CA -0.687 55.612 56.287 0.021 0.000 0.844 48 K CB 1.942 34.456 32.500 0.023 0.000 1.099 48 K HN 0.564 nan 8.250 nan 0.000 0.435 49 S N 1.344 117.062 115.700 0.031 0.000 2.720 49 S HA 0.604 5.074 4.470 -0.000 0.000 0.278 49 S C -0.378 174.252 174.600 0.049 0.000 1.172 49 S CA 0.297 58.518 58.200 0.036 0.000 1.019 49 S CB 0.803 64.017 63.200 0.023 0.000 1.049 49 S HN 0.975 nan 8.310 nan 0.000 0.483 50 G N 3.498 112.349 108.800 0.085 0.000 2.750 50 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.228 50 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.228 50 G C -0.670 174.356 174.900 0.210 0.000 1.367 50 G CA 0.181 45.367 45.100 0.144 0.000 0.871 50 G HN 1.880 nan 8.290 nan 0.000 0.560 51 F N -1.903 118.048 119.950 0.001 0.000 2.664 51 F HA 0.924 5.451 4.527 -0.000 0.000 0.317 51 F C -0.445 175.355 175.800 0.000 0.000 1.108 51 F CA -1.430 56.571 58.000 0.001 0.000 0.957 51 F CB 1.568 40.568 39.000 0.001 0.000 1.365 51 F HN 0.609 nan 8.300 nan 0.000 0.475 52 K N 1.400 121.714 120.400 -0.143 0.000 2.318 52 K HA 0.543 4.863 4.320 -0.000 0.000 0.249 52 K C -1.161 175.401 176.600 -0.063 0.000 0.942 52 K CA -1.069 55.072 56.287 -0.243 0.000 0.808 52 K CB 2.681 35.125 32.500 -0.093 0.000 1.189 52 K HN 0.641 nan 8.250 nan 0.000 0.428 53 R N 2.072 122.510 120.500 -0.104 0.000 2.428 53 R HA 0.286 4.625 4.340 -0.000 0.000 0.294 53 R C -2.274 174.040 176.300 0.022 0.000 1.000 53 R CA -1.961 54.166 56.100 0.044 0.000 0.960 53 R CB 0.564 30.888 30.300 0.039 0.000 1.076 53 R HN 0.403 nan 8.270 nan 0.000 0.475 54 P HA -0.131 nan 4.420 nan 0.000 0.260 54 P C -0.139 177.166 177.300 0.008 0.000 1.172 54 P CA 0.485 63.600 63.100 0.025 0.000 0.760 54 P CB 0.612 32.331 31.700 0.031 0.000 0.773 55 Q N 2.940 122.739 119.800 -0.002 0.000 2.156 55 Q HA -0.232 4.108 4.340 -0.000 0.000 0.211 55 Q C 1.490 177.485 176.000 -0.009 0.000 0.995 55 Q CA 2.129 57.926 55.803 -0.011 0.000 0.877 55 Q CB -0.378 28.353 28.738 -0.012 0.000 0.920 55 Q HN 0.641 nan 8.270 nan 0.000 0.416 56 K N -0.207 120.192 120.400 -0.001 0.000 2.546 56 K HA 0.113 4.433 4.320 -0.000 0.000 0.198 56 K C 0.628 177.232 176.600 0.005 0.000 1.028 56 K CA 0.245 56.532 56.287 -0.000 0.000 1.150 56 K CB 0.625 33.127 32.500 0.002 0.000 0.876 56 K HN -0.035 nan 8.250 nan 0.000 0.508 57 V N 0.616 120.534 119.914 0.007 0.000 3.346 57 V HA 0.076 4.196 4.120 -0.000 0.000 0.309 57 V C -0.050 176.051 176.094 0.010 0.000 1.457 57 V CA -0.242 62.067 62.300 0.016 0.000 1.069 57 V CB 0.020 31.859 31.823 0.027 0.000 0.944 57 V HN 0.314 nan 8.190 nan 0.000 0.449 58 Q N 0.961 120.759 119.800 -0.004 0.000 2.271 58 Q HA 0.493 4.833 4.340 -0.000 0.000 0.258 58 Q C -0.581 175.402 176.000 -0.028 0.000 0.936 58 Q CA -0.126 55.666 55.803 -0.018 0.000 0.909 58 Q CB 2.040 30.759 28.738 -0.031 0.000 1.253 58 Q HN 0.485 nan 8.270 nan 0.000 0.440 59 E N 1.771 121.950 120.200 -0.036 0.000 2.166 59 E HA 0.171 4.520 4.350 -0.000 0.000 0.275 59 E C -1.041 175.474 176.600 -0.142 0.000 0.941 59 E CA -0.396 55.961 56.400 -0.072 0.000 0.784 59 E CB 1.612 31.294 29.700 -0.030 0.000 1.115 59 E HN 0.390 nan 8.360 nan 0.000 0.399 60 E N 2.420 122.505 120.200 -0.191 0.000 2.102 60 E HA 0.411 4.761 4.350 -0.000 0.000 0.263 60 E C -1.318 175.064 176.600 -0.364 0.000 0.894 60 E CA -0.668 55.603 56.400 -0.215 0.000 0.746 60 E CB 0.953 30.569 29.700 -0.141 0.000 1.129 60 E HN 0.558 nan 8.360 nan 0.000 0.416 61 A N 3.422 125.979 122.820 -0.438 0.000 2.366 61 A HA 0.588 4.908 4.320 -0.000 0.000 0.272 61 A C -0.073 177.355 177.584 -0.260 0.000 1.135 61 A CA -0.164 51.525 52.037 -0.579 0.000 0.804 61 A CB 0.894 19.602 19.000 -0.488 0.000 1.064 61 A HN 0.664 nan 8.150 nan 0.000 0.499 62 A N 3.055 125.758 122.820 -0.195 0.000 2.279 62 A HA 0.597 4.917 4.320 -0.000 0.000 0.306 62 A C 0.694 178.244 177.584 -0.057 0.000 1.300 62 A CA 0.206 52.185 52.037 -0.097 0.000 0.925 62 A CB -0.393 18.565 19.000 -0.070 0.000 1.152 62 A HN 1.324 nan 8.150 nan 0.000 0.544 63 T N 0.184 114.709 114.554 -0.048 0.000 2.948 63 T HA 0.782 5.132 4.350 -0.000 0.000 0.285 63 T C -0.234 174.448 174.700 -0.029 0.000 1.019 63 T CA -0.719 61.361 62.100 -0.032 0.000 1.013 63 T CB 1.277 70.131 68.868 -0.023 0.000 1.117 63 T HN 0.972 nan 8.240 nan 0.000 0.533 64 I N 0.215 120.770 120.570 -0.026 0.000 2.753 64 I HA 0.319 4.489 4.170 -0.000 0.000 0.291 64 I C -1.821 174.291 176.117 -0.008 0.000 1.425 64 I CA -0.777 60.513 61.300 -0.018 0.000 1.039 64 I CB 2.130 40.118 38.000 -0.021 0.000 1.349 64 I HN 0.670 nan 8.210 nan 0.000 0.430 65 D N 5.824 126.225 120.400 0.001 0.000 2.210 65 D HA 0.212 4.852 4.640 -0.000 0.000 0.249 65 D C 1.366 177.678 176.300 0.020 0.000 1.062 65 D CA -0.169 53.839 54.000 0.012 0.000 0.891 65 D CB 2.409 43.215 40.800 0.010 0.000 1.186 65 D HN 0.467 nan 8.370 nan 0.000 0.432 66 V N 2.125 122.060 119.914 0.035 0.000 2.380 66 V HA -0.298 3.822 4.120 -0.000 0.000 0.251 66 V C 2.289 178.401 176.094 0.030 0.000 1.063 66 V CA 1.921 64.248 62.300 0.045 0.000 1.055 66 V CB -0.767 31.091 31.823 0.058 0.000 0.657 66 V HN 0.644 nan 8.190 nan 0.000 0.455 67 R N 0.774 121.287 120.500 0.022 0.000 2.154 67 R HA -0.288 4.052 4.340 -0.000 0.000 0.248 67 R C 2.384 178.690 176.300 0.010 0.000 1.155 67 R CA 2.363 58.472 56.100 0.014 0.000 0.979 67 R CB -0.435 29.870 30.300 0.008 0.000 0.869 67 R HN 0.813 nan 8.270 nan 0.000 0.452 68 E N 0.355 120.559 120.200 0.006 0.000 2.028 68 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 68 E C 2.082 178.678 176.600 -0.007 0.000 0.984 68 E CA 1.269 57.668 56.400 -0.002 0.000 0.800 68 E CB -0.081 29.616 29.700 -0.004 0.000 0.758 68 E HN 0.428 nan 8.360 nan 0.000 0.448 69 I N 1.765 122.334 120.570 -0.002 0.000 2.052 69 I HA -0.334 3.836 4.170 -0.000 0.000 0.235 69 I C 2.602 178.703 176.117 -0.028 0.000 1.046 69 I CA 1.732 63.024 61.300 -0.013 0.000 1.308 69 I CB -0.657 37.349 38.000 0.010 0.000 1.031 69 I HN 0.269 nan 8.210 nan 0.000 0.395 70 D N 0.937 121.344 120.400 0.011 0.000 2.157 70 D HA -0.257 4.383 4.640 -0.000 0.000 0.191 70 D C 1.949 178.282 176.300 0.055 0.000 1.004 70 D CA 1.826 55.863 54.000 0.062 0.000 0.854 70 D CB -0.067 40.786 40.800 0.088 0.000 0.936 70 D HN 0.455 nan 8.370 nan 0.000 0.446 71 E N -0.447 119.767 120.200 0.023 0.000 2.265 71 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 71 E C 0.681 177.269 176.600 -0.020 0.000 0.996 71 E CA 0.510 56.920 56.400 0.017 0.000 0.832 71 E CB 0.053 29.756 29.700 0.005 0.000 0.756 71 E HN 0.343 nan 8.360 nan 0.000 0.491 72 N N 0.417 119.083 118.700 -0.057 0.000 2.351 72 N HA 0.016 4.756 4.740 -0.000 0.000 0.254 72 N C 1.403 176.813 175.510 -0.167 0.000 1.241 72 N CA 0.182 53.180 53.050 -0.087 0.000 0.883 72 N CB 1.230 39.683 38.487 -0.056 0.000 1.202 72 N HN 0.033 nan 8.380 nan 0.000 0.512 73 V N -0.673 119.064 119.914 -0.296 0.000 2.261 73 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 73 V C 2.653 178.436 176.094 -0.517 0.000 1.047 73 V CA 2.277 64.249 62.300 -0.546 0.000 1.015 73 V CB -1.682 29.491 31.823 -1.082 0.000 0.642 73 V HN 0.298 nan 8.190 nan 0.000 0.446 74 T N 0.445 114.734 114.554 -0.441 0.000 2.684 74 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 74 T C 1.948 176.594 174.700 -0.090 0.000 1.036 74 T CA 2.132 64.115 62.100 -0.196 0.000 1.148 74 T CB -0.999 67.807 68.868 -0.104 0.000 0.863 74 T HN 0.518 nan 8.240 nan 0.000 0.436 75 L N 0.209 121.376 121.223 -0.094 0.000 2.265 75 L HA 0.164 4.504 4.340 -0.000 0.000 0.215 75 L C 1.701 178.546 176.870 -0.042 0.000 1.117 75 L CA 0.765 55.574 54.840 -0.051 0.000 0.782 75 L CB -0.842 41.188 42.059 -0.047 0.000 0.914 75 L HN 0.266 nan 8.230 nan 0.000 0.441 76 L N 0.704 121.888 121.223 -0.064 0.000 2.998 76 L HA 0.198 4.538 4.340 -0.000 0.000 0.234 76 L C 2.024 178.894 176.870 0.001 0.000 1.350 76 L CA -0.475 54.343 54.840 -0.036 0.000 1.202 76 L CB -0.089 41.938 42.059 -0.055 0.000 1.583 76 L HN 0.113 nan 8.230 nan 0.000 0.456 77 A N 0.848 123.676 122.820 0.013 0.000 1.948 77 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 77 A C 2.111 179.721 177.584 0.043 0.000 1.177 77 A CA 1.701 53.764 52.037 0.043 0.000 0.636 77 A CB -0.214 18.804 19.000 0.032 0.000 0.815 77 A HN 0.542 nan 8.150 nan 0.000 0.449 78 A N -0.430 122.406 122.820 0.026 0.000 2.233 78 A HA 0.311 4.631 4.320 -0.000 0.000 0.230 78 A C -0.234 177.368 177.584 0.030 0.000 1.347 78 A CA 0.247 52.298 52.037 0.024 0.000 1.087 78 A CB -0.381 18.628 19.000 0.014 0.000 0.871 78 A HN 0.395 nan 8.150 nan 0.000 0.519 79 D N 0.066 120.495 120.400 0.047 0.000 2.966 79 D HA 0.173 4.813 4.640 -0.000 0.000 0.222 79 D C -1.477 174.878 176.300 0.092 0.000 1.292 79 D CA -0.477 53.558 54.000 0.058 0.000 0.907 79 D CB 1.179 42.008 40.800 0.049 0.000 1.621 79 D HN 0.127 nan 8.370 nan 0.000 0.557 80 D N 0.554 120.996 120.400 0.071 0.000 3.360 80 D HA -0.063 4.577 4.640 -0.000 0.000 0.192 80 D C -0.297 176.054 176.300 0.086 0.000 1.037 80 D CA 1.104 55.142 54.000 0.063 0.000 0.720 80 D CB 0.547 41.378 40.800 0.051 0.000 1.140 80 D HN -0.063 nan 8.370 nan 0.000 0.529 81 V N 1.189 121.103 119.914 0.000 0.000 2.680 81 V HA 0.872 4.991 4.120 -0.000 0.000 0.309 81 V C 0.526 176.523 176.094 -0.162 0.000 1.052 81 V CA -0.422 61.787 62.300 -0.151 0.000 0.908 81 V CB 1.573 33.282 31.823 -0.190 0.000 1.001 81 V HN 0.770 nan 8.190 nan 0.000 0.431 82 A N 2.586 125.266 122.820 -0.233 0.000 3.065 82 A HA 0.933 5.253 4.320 -0.000 0.000 0.293 82 A C 0.216 177.706 177.584 -0.157 0.000 1.213 82 A CA 0.164 52.114 52.037 -0.144 0.000 0.667 82 A CB 0.048 19.004 19.000 -0.072 0.000 1.412 82 A HN 1.135 nan 8.150 nan 0.000 0.601 90 R N 1.746 122.366 120.500 0.201 0.000 2.451 90 R HA 0.802 5.142 4.340 -0.000 0.000 0.307 90 R C -2.370 173.998 176.300 0.113 0.000 0.965 90 R CA -0.545 55.629 56.100 0.123 0.000 0.865 90 R CB 2.003 32.346 30.300 0.071 0.000 1.174 90 R HN 0.655 nan 8.270 nan 0.000 0.455 91 V N 4.180 124.154 119.914 0.101 0.000 2.638 91 V HA 0.272 4.392 4.120 -0.000 0.000 0.306 91 V C -1.145 174.993 176.094 0.075 0.000 1.052 91 V CA -0.788 61.559 62.300 0.077 0.000 0.885 91 V CB 1.990 33.849 31.823 0.059 0.000 0.999 91 V HN 0.789 nan 8.190 nan 0.000 0.424 92 D N 5.162 125.598 120.400 0.059 0.000 2.352 92 D HA 0.154 4.794 4.640 -0.000 0.000 0.245 92 D C 1.169 177.493 176.300 0.040 0.000 1.224 92 D CA 0.088 54.122 54.000 0.056 0.000 0.879 92 D CB 1.822 42.648 40.800 0.044 0.000 1.057 92 D HN 0.385 nan 8.370 nan 0.000 0.491 93 V N 5.740 125.678 119.914 0.039 0.000 2.317 93 V HA -0.315 3.804 4.120 -0.000 0.000 0.251 93 V C 2.532 178.626 176.094 -0.001 0.000 1.065 93 V CA 1.787 64.093 62.300 0.010 0.000 1.049 93 V CB -0.541 31.267 31.823 -0.025 0.000 0.651 93 V HN 0.608 nan 8.190 nan 0.000 0.450 94 R N 0.184 120.685 120.500 0.001 0.000 2.174 94 R HA -0.209 4.131 4.340 -0.000 0.000 0.253 94 R C 1.848 178.150 176.300 0.004 0.000 1.165 94 R CA 1.861 57.963 56.100 0.003 0.000 0.984 94 R CB -0.434 29.873 30.300 0.011 0.000 0.873 94 R HN 0.639 nan 8.270 nan 0.000 0.456 95 D N -0.620 119.785 120.400 0.008 0.000 2.348 95 D HA -0.020 4.620 4.640 -0.000 0.000 0.211 95 D C 1.619 177.921 176.300 0.003 0.000 0.998 95 D CA 0.650 54.654 54.000 0.007 0.000 0.873 95 D CB 0.449 41.257 40.800 0.012 0.000 0.925 95 D HN 0.099 nan 8.370 nan 0.000 0.524 96 V N 0.715 120.629 119.914 0.001 0.000 2.492 96 V HA -0.032 4.088 4.120 -0.000 0.000 0.241 96 V C 1.253 177.342 176.094 -0.009 0.000 1.041 96 V CA 0.380 62.678 62.300 -0.004 0.000 1.057 96 V CB 0.044 31.865 31.823 -0.004 0.000 0.711 96 V HN -0.090 nan 8.190 nan 0.000 0.468 97 V N 2.113 122.020 119.914 -0.012 0.000 2.599 97 V HA 0.024 4.144 4.120 -0.000 0.000 0.300 97 V C 0.426 176.510 176.094 -0.016 0.000 1.034 97 V CA 0.046 62.336 62.300 -0.016 0.000 1.115 97 V CB -0.093 31.716 31.823 -0.022 0.000 0.934 97 V HN 0.516 nan 8.190 nan 0.000 0.485 98 E N 3.216 123.406 120.200 -0.017 0.000 2.349 98 E HA 0.351 4.701 4.350 -0.000 0.000 0.262 98 E C 0.379 176.966 176.600 -0.022 0.000 1.088 98 E CA -0.314 56.075 56.400 -0.017 0.000 0.899 98 E CB 0.412 30.102 29.700 -0.016 0.000 1.044 98 E HN 0.775 nan 8.360 nan 0.000 0.420 99 E N -0.866 119.321 120.200 -0.022 0.000 3.286 99 E HA -0.290 4.060 4.350 -0.000 0.000 0.292 99 E C 0.303 176.884 176.600 -0.031 0.000 0.928 99 E CA 0.542 56.925 56.400 -0.028 0.000 0.982 99 E CB -1.621 28.059 29.700 -0.033 0.000 1.500 99 E HN 0.527 nan 8.360 nan 0.000 0.441 100 A N 0.071 122.877 122.820 -0.024 0.000 2.259 100 A HA -0.055 4.265 4.320 -0.000 0.000 0.208 100 A C 1.410 178.984 177.584 -0.015 0.000 1.201 100 A CA 0.881 52.906 52.037 -0.020 0.000 0.824 100 A CB 0.143 19.136 19.000 -0.012 0.000 0.838 100 A HN 0.303 nan 8.150 nan 0.000 0.485 101 D N 0.244 120.633 120.400 -0.018 0.000 2.735 101 D HA -0.083 4.557 4.640 -0.000 0.000 0.267 101 D C 0.577 176.865 176.300 -0.019 0.000 1.081 101 D CA 0.878 54.870 54.000 -0.013 0.000 0.980 101 D CB -0.436 40.357 40.800 -0.011 0.000 1.129 101 D HN 0.605 nan 8.370 nan 0.000 0.459 102 D N 1.562 121.947 120.400 -0.026 0.000 2.358 102 D HA 0.062 4.702 4.640 -0.000 0.000 0.241 102 D C 0.336 176.607 176.300 -0.049 0.000 1.094 102 D CA 0.054 54.035 54.000 -0.032 0.000 0.907 102 D CB 0.065 40.847 40.800 -0.030 0.000 0.893 102 D HN -0.028 nan 8.370 nan 0.000 0.528 103 A N 0.455 123.241 122.820 -0.055 0.000 2.312 103 A HA 0.180 4.500 4.320 -0.000 0.000 0.328 103 A C 0.792 178.322 177.584 -0.090 0.000 1.158 103 A CA -0.649 51.331 52.037 -0.094 0.000 0.821 103 A CB 1.375 20.313 19.000 -0.102 0.000 1.170 103 A HN -0.067 nan 8.150 nan 0.000 0.490 104 D N -0.412 119.892 120.400 -0.159 0.000 2.312 104 D HA 0.040 4.680 4.640 -0.000 0.000 0.211 104 D C -0.532 175.784 176.300 0.027 0.000 0.964 104 D CA 1.607 55.549 54.000 -0.097 0.000 0.877 104 D CB 0.027 40.740 40.800 -0.145 0.000 0.924 104 D HN 0.567 nan 8.370 nan 0.000 0.515 105 Y N -3.833 116.450 120.300 -0.028 0.000 2.879 105 Y HA 0.288 4.838 4.550 -0.000 0.000 0.385 105 Y C -1.880 173.987 175.900 -0.055 0.000 1.153 105 Y CA -1.497 56.580 58.100 -0.038 0.000 1.245 105 Y CB 0.296 38.735 38.460 -0.035 0.000 1.472 105 Y HN -0.331 nan 8.280 nan 0.000 0.490 106 V N 2.842 122.905 119.914 0.248 0.000 2.394 106 V HA 0.570 4.690 4.120 -0.000 0.000 0.282 106 V C -0.228 175.908 176.094 0.070 0.000 1.031 106 V CA -0.675 61.686 62.300 0.102 0.000 0.881 106 V CB 1.238 33.065 31.823 0.005 0.000 0.982 106 V HN 0.764 nan 8.190 nan 0.000 0.451 107 K N 3.696 124.119 120.400 0.037 0.000 2.324 107 K HA 0.740 5.060 4.320 -0.000 0.000 0.253 107 K C -1.544 174.967 176.600 -0.148 0.000 0.932 107 K CA -0.581 55.664 56.287 -0.070 0.000 0.799 107 K CB 2.278 34.845 32.500 0.111 0.000 1.154 107 K HN 0.455 nan 8.250 nan 0.000 0.425 108 V N 5.457 125.199 119.914 -0.287 0.000 2.427 108 V HA 0.395 4.515 4.120 -0.000 0.000 0.286 108 V C -0.191 175.887 176.094 -0.026 0.000 1.034 108 V CA -0.784 61.423 62.300 -0.154 0.000 0.893 108 V CB 1.237 32.961 31.823 -0.165 0.000 0.982 108 V HN 0.682 nan 8.190 nan 0.000 0.452 109 L N 3.232 124.461 121.223 0.010 0.000 2.334 109 L HA 0.644 4.984 4.340 -0.000 0.000 0.273 109 L C 1.029 177.929 176.870 0.049 0.000 1.013 109 L CA -0.553 54.307 54.840 0.033 0.000 0.816 109 L CB 1.660 43.730 42.059 0.018 0.000 1.278 109 L HN 0.751 nan 8.230 nan 0.000 0.431 110 G N 1.513 110.345 108.800 0.053 0.000 3.717 110 G HA2 0.477 4.437 3.960 -0.000 0.000 0.258 110 G HA3 0.477 4.437 3.960 -0.000 0.000 0.258 110 G C -0.013 174.907 174.900 0.033 0.000 1.088 110 G CA -0.086 45.044 45.100 0.050 0.000 1.737 110 G HN 0.610 nan 8.290 nan 0.000 0.648 111 A N 0.585 123.421 122.820 0.026 0.000 2.260 111 A HA 0.928 5.248 4.320 -0.000 0.000 0.314 111 A C 0.815 178.408 177.584 0.015 0.000 1.257 111 A CA 0.257 52.304 52.037 0.017 0.000 0.871 111 A CB 0.650 19.657 19.000 0.012 0.000 1.166 111 A HN 1.961 nan 8.150 nan 0.000 0.522 112 G N 1.641 110.448 108.800 0.011 0.000 2.526 112 G HA2 0.009 3.969 3.960 -0.000 0.000 0.250 112 G HA3 0.009 3.969 3.960 -0.000 0.000 0.250 112 G C -0.569 174.335 174.900 0.006 0.000 1.289 112 G CA -0.277 44.827 45.100 0.007 0.000 0.947 112 G HN 0.967 nan 8.290 nan 0.000 0.517 113 Q N -1.661 118.138 119.800 -0.001 0.000 2.194 113 Q HA 0.728 5.068 4.340 -0.000 0.000 0.245 113 Q C -0.498 175.497 176.000 -0.008 0.000 0.993 113 Q CA -0.915 54.883 55.803 -0.009 0.000 0.930 113 Q CB 2.398 31.123 28.738 -0.023 0.000 1.238 113 Q HN 0.768 nan 8.270 nan 0.000 0.486 114 V N 1.262 121.165 119.914 -0.018 0.000 2.462 114 V HA 0.332 4.452 4.120 -0.000 0.000 0.288 114 V C -0.375 175.675 176.094 -0.074 0.000 1.020 114 V CA -0.638 61.654 62.300 -0.014 0.000 0.857 114 V CB 1.226 33.062 31.823 0.022 0.000 1.013 114 V HN 0.687 nan 8.190 nan 0.000 0.431 115 R N 2.609 122.987 120.500 -0.204 0.000 2.515 115 R HA 0.404 4.744 4.340 -0.000 0.000 0.294 115 R C -0.200 175.735 176.300 -0.608 0.000 1.021 115 R CA -0.145 55.728 56.100 -0.377 0.000 1.081 115 R CB 0.156 30.191 30.300 -0.441 0.000 1.263 115 R HN 0.708 nan 8.270 nan 0.000 0.557 116 H N 0.214 119.310 119.070 0.042 0.000 3.016 116 H HA 0.145 4.701 4.556 -0.000 0.000 0.362 116 H C -0.757 174.632 175.328 0.101 0.000 1.233 116 H CA -1.028 55.075 56.048 0.093 0.000 1.124 116 H CB 1.376 31.189 29.762 0.085 0.000 1.850 116 H HN 0.151 nan 8.280 nan 0.000 0.549 117 E N 2.370 122.735 120.200 0.276 0.000 2.152 117 E HA 0.453 4.803 4.350 -0.000 0.000 0.285 117 E C -0.491 176.239 176.600 0.216 0.000 1.043 117 E CA -0.344 56.162 56.400 0.176 0.000 0.839 117 E CB 0.956 30.728 29.700 0.120 0.000 1.069 117 E HN 0.218 nan 8.360 nan 0.000 0.399 118 L N 2.722 124.039 121.223 0.158 0.000 2.346 118 L HA 0.414 4.754 4.340 -0.000 0.000 0.276 118 L C -0.217 176.713 176.870 0.100 0.000 1.006 118 L CA -0.892 54.039 54.840 0.152 0.000 0.817 118 L CB 2.252 44.391 42.059 0.133 0.000 1.272 118 L HN 0.500 nan 8.230 nan 0.000 0.421 119 T N 4.236 118.851 114.554 0.102 0.000 2.947 119 T HA 0.520 4.870 4.350 -0.000 0.000 0.337 119 T C -0.205 174.549 174.700 0.090 0.000 1.139 119 T CA -0.311 61.830 62.100 0.068 0.000 0.992 119 T CB 0.109 69.011 68.868 0.056 0.000 1.043 119 T HN 0.244 nan 8.240 nan 0.000 0.498 120 L N 4.216 125.499 121.223 0.100 0.000 2.309 120 L HA 0.633 4.973 4.340 -0.000 0.000 0.282 120 L C -0.203 176.818 176.870 0.252 0.000 1.036 120 L CA -0.919 54.033 54.840 0.187 0.000 0.806 120 L CB 1.521 43.757 42.059 0.296 0.000 1.220 120 L HN 0.468 nan 8.230 nan 0.000 0.429 121 I N 2.935 123.651 120.570 0.243 0.000 2.382 121 I HA 0.666 4.836 4.170 -0.000 0.000 0.285 121 I C -0.108 176.134 176.117 0.209 0.000 1.007 121 I CA -0.132 61.316 61.300 0.248 0.000 1.142 121 I CB 1.656 39.733 38.000 0.128 0.000 1.289 121 I HN 0.716 nan 8.210 nan 0.000 0.453 122 A N 4.437 127.409 122.820 0.254 0.000 2.564 122 A HA 0.485 4.805 4.320 -0.000 0.000 0.288 122 A C -0.054 177.474 177.584 -0.092 0.000 1.164 122 A CA -0.564 51.400 52.037 -0.122 0.000 0.712 122 A CB 1.347 19.959 19.000 -0.647 0.000 1.303 122 A HN 0.615 nan 8.150 nan 0.000 0.418 123 D N -0.217 120.089 120.400 -0.157 0.000 2.234 123 D HA 0.085 4.725 4.640 -0.000 0.000 0.205 123 D C -0.393 175.780 176.300 -0.212 0.000 0.962 123 D CA 1.772 55.693 54.000 -0.132 0.000 0.855 123 D CB 0.366 41.100 40.800 -0.111 0.000 0.951 123 D HN 0.588 nan 8.370 nan 0.000 0.500 124 D N -1.813 118.377 120.400 -0.350 0.000 2.663 124 D HA 0.321 4.961 4.640 -0.000 0.000 0.233 124 D C -1.725 174.284 176.300 -0.486 0.000 1.240 124 D CA -0.563 53.283 54.000 -0.256 0.000 0.774 124 D CB 1.111 41.752 40.800 -0.265 0.000 1.443 124 D HN -0.303 nan 8.370 nan 0.000 0.441 125 F N 0.389 120.328 119.950 -0.018 0.000 2.629 125 F HA 0.609 5.136 4.527 -0.000 0.000 0.316 125 F C 0.388 176.190 175.800 0.004 0.000 1.081 125 F CA -0.819 57.183 58.000 0.003 0.000 0.954 125 F CB 2.018 41.019 39.000 0.001 0.000 1.337 125 F HN 0.263 nan 8.300 nan 0.000 0.474 126 S N -0.748 115.074 115.700 0.203 0.000 2.638 126 S HA 0.408 4.878 4.470 -0.000 0.000 0.298 126 S C 0.623 175.287 174.600 0.107 0.000 1.111 126 S CA -0.703 57.567 58.200 0.118 0.000 1.027 126 S CB 1.854 65.102 63.200 0.080 0.000 1.064 126 S HN 0.746 nan 8.310 nan 0.000 0.525 127 E N 1.579 121.820 120.200 0.067 0.000 2.035 127 E HA -0.199 4.151 4.350 -0.000 0.000 0.204 127 E C 2.177 178.804 176.600 0.046 0.000 1.025 127 E CA 1.638 58.065 56.400 0.046 0.000 0.835 127 E CB -0.959 28.760 29.700 0.031 0.000 0.764 127 E HN 0.914 nan 8.360 nan 0.000 0.457 128 G N 0.792 109.619 108.800 0.045 0.000 2.505 128 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.220 128 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.220 128 G C 1.632 176.564 174.900 0.054 0.000 1.145 128 G CA 1.407 46.531 45.100 0.041 0.000 0.761 128 G HN 0.407 nan 8.290 nan 0.000 0.571 129 A N 0.471 123.342 122.820 0.085 0.000 1.877 129 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 129 A C 2.458 180.100 177.584 0.097 0.000 1.186 129 A CA 1.748 53.858 52.037 0.123 0.000 0.620 129 A CB -0.385 18.742 19.000 0.211 0.000 0.822 129 A HN 0.384 nan 8.150 nan 0.000 0.443 130 R N -0.465 120.073 120.500 0.062 0.000 2.075 130 R HA -0.111 4.229 4.340 -0.000 0.000 0.230 130 R C 2.241 178.531 176.300 -0.018 0.000 1.140 130 R CA 1.587 57.669 56.100 -0.030 0.000 0.928 130 R CB -0.485 29.778 30.300 -0.063 0.000 0.834 130 R HN 0.657 nan 8.270 nan 0.000 0.429 131 E N 0.715 120.914 120.200 -0.003 0.000 2.086 131 E HA -0.287 4.063 4.350 -0.000 0.000 0.205 131 E C 1.995 178.597 176.600 0.003 0.000 1.027 131 E CA 1.716 58.114 56.400 -0.002 0.000 0.830 131 E CB -0.072 29.631 29.700 0.005 0.000 0.751 131 E HN 0.296 nan 8.360 nan 0.000 0.456 132 K N 0.291 120.699 120.400 0.014 0.000 2.002 132 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 132 K C 2.264 178.874 176.600 0.017 0.000 1.048 132 K CA 1.378 57.675 56.287 0.017 0.000 0.930 132 K CB -0.242 32.274 32.500 0.027 0.000 0.714 132 K HN 0.002 nan 8.250 nan 0.000 0.438 133 V N 2.053 121.980 119.914 0.022 0.000 2.407 133 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 133 V C 1.972 178.068 176.094 0.004 0.000 1.055 133 V CA 1.788 64.101 62.300 0.022 0.000 1.049 133 V CB -0.469 31.366 31.823 0.019 0.000 0.662 133 V HN 0.349 nan 8.190 nan 0.000 0.455 134 E N 0.314 120.505 120.200 -0.014 0.000 2.076 134 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 134 E C 2.352 178.949 176.600 -0.005 0.000 0.979 134 E CA 1.004 57.393 56.400 -0.018 0.000 0.807 134 E CB -0.491 29.191 29.700 -0.031 0.000 0.761 134 E HN 0.620 nan 8.360 nan 0.000 0.454 135 G N 1.220 110.018 108.800 -0.002 0.000 2.479 135 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.220 135 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.220 135 G C 1.243 176.146 174.900 0.004 0.000 1.115 135 G CA 0.715 45.815 45.100 -0.000 0.000 0.757 135 G HN 0.293 nan 8.290 nan 0.000 0.560 136 A N 0.057 122.884 122.820 0.011 0.000 2.640 136 A HA 0.558 4.878 4.320 -0.000 0.000 0.282 136 A C 1.470 179.072 177.584 0.030 0.000 1.357 136 A CA 0.658 52.706 52.037 0.018 0.000 0.946 136 A CB -0.699 18.315 19.000 0.023 0.000 1.065 136 A HN 1.503 nan 8.150 nan 0.000 0.541 137 G N -0.734 108.077 108.800 0.019 0.000 2.367 137 G HA2 0.163 4.123 3.960 -0.000 0.000 0.295 137 G HA3 0.163 4.123 3.960 -0.000 0.000 0.295 137 G C 0.416 175.334 174.900 0.029 0.000 1.019 137 G CA 0.454 45.566 45.100 0.020 0.000 1.224 137 G HN 1.541 nan 8.290 nan 0.000 0.510 138 G N -1.080 107.731 108.800 0.019 0.000 2.694 138 G HA2 1.004 4.964 3.960 -0.000 0.000 0.290 138 G HA3 1.004 4.964 3.960 -0.000 0.000 0.290 138 G C -0.302 174.592 174.900 -0.009 0.000 1.386 138 G CA 0.411 45.525 45.100 0.022 0.000 0.872 138 G HN 1.673 nan 8.290 nan 0.000 0.475 139 S N -1.742 113.947 115.700 -0.018 0.000 2.599 139 S HA 0.781 5.251 4.470 -0.000 0.000 0.287 139 S C -1.386 173.150 174.600 -0.106 0.000 1.105 139 S CA -0.832 57.332 58.200 -0.060 0.000 0.899 139 S CB 2.155 65.328 63.200 -0.044 0.000 1.100 139 S HN 0.848 nan 8.310 nan 0.000 0.482 140 V N 1.639 121.426 119.914 -0.212 0.000 2.443 140 V HA 0.439 4.558 4.120 -0.000 0.000 0.293 140 V C -0.720 175.161 176.094 -0.355 0.000 1.021 140 V CA -0.433 61.608 62.300 -0.432 0.000 0.848 140 V CB 1.368 32.675 31.823 -0.860 0.000 0.998 140 V HN 0.980 nan 8.190 nan 0.000 0.424 141 E N 4.033 124.135 120.200 -0.164 0.000 2.134 141 E HA 0.397 4.747 4.350 -0.000 0.000 0.278 141 E C -0.991 175.666 176.600 0.095 0.000 0.959 141 E CA -0.847 55.532 56.400 -0.035 0.000 0.783 141 E CB 2.118 31.831 29.700 0.022 0.000 1.095 141 E HN 0.347 nan 8.360 nan 0.000 0.399 142 L N 3.258 124.528 121.223 0.079 0.000 2.319 142 L HA 0.168 4.508 4.340 -0.000 0.000 0.280 142 L C 0.183 177.118 176.870 0.108 0.000 1.099 142 L CA 0.350 55.294 54.840 0.173 0.000 0.828 142 L CB 1.144 43.264 42.059 0.103 0.000 1.150 142 L HN 0.491 nan 8.230 nan 0.000 0.442 143 T N 3.212 117.831 114.554 0.108 0.000 2.748 143 T HA 0.010 4.360 4.350 -0.000 0.000 0.304 143 T C 1.046 175.765 174.700 0.032 0.000 1.041 143 T CA -0.278 61.856 62.100 0.058 0.000 1.033 143 T CB 0.331 69.223 68.868 0.040 0.000 0.995 143 T HN 0.584 nan 8.240 nan 0.000 0.536 144 D N 0.317 120.731 120.400 0.023 0.000 2.144 144 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 144 D C 2.102 178.406 176.300 0.006 0.000 0.984 144 D CA 0.751 54.759 54.000 0.014 0.000 0.834 144 D CB 0.016 40.825 40.800 0.014 0.000 0.955 144 D HN 0.334 nan 8.370 nan 0.000 0.465 145 L N 1.025 122.250 121.223 0.004 0.000 2.046 145 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 145 L C 2.367 179.215 176.870 -0.036 0.000 1.077 145 L CA 1.413 56.248 54.840 -0.008 0.000 0.747 145 L CB -0.466 41.593 42.059 -0.000 0.000 0.896 145 L HN 0.010 nan 8.230 nan 0.000 0.432 146 G N -0.754 108.028 108.800 -0.030 0.000 2.527 146 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.219 146 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.219 146 G C 0.944 175.830 174.900 -0.022 0.000 1.117 146 G CA 0.253 45.331 45.100 -0.037 0.000 0.759 146 G HN 0.528 nan 8.290 nan 0.000 0.556 147 E N 0.615 120.808 120.200 -0.012 0.000 2.441 147 E HA 0.037 4.387 4.350 -0.000 0.000 0.210 147 E C 0.167 176.758 176.600 -0.014 0.000 1.306 147 E CA 0.052 56.447 56.400 -0.007 0.000 1.307 147 E CB -0.026 29.673 29.700 -0.001 0.000 1.297 147 E HN 0.571 nan 8.360 nan 0.000 0.440 148 E N 1.162 121.344 120.200 -0.030 0.000 3.105 148 E HA 0.150 4.500 4.350 -0.000 0.000 0.219 148 E C -0.174 176.408 176.600 -0.031 0.000 1.064 148 E CA -0.151 56.230 56.400 -0.031 0.000 1.342 148 E CB 0.548 30.219 29.700 -0.048 0.000 1.295 148 E HN 0.011 nan 8.360 nan 0.000 0.438 149 R N 1.880 122.368 120.500 -0.019 0.000 2.860 149 R HA 0.305 4.645 4.340 -0.000 0.000 0.282 149 R C -0.441 175.856 176.300 -0.005 0.000 1.408 149 R CA 0.010 56.102 56.100 -0.013 0.000 1.636 149 R CB 0.747 31.042 30.300 -0.008 0.000 1.187 149 R HN 0.244 nan 8.270 nan 0.000 0.611 150 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 150 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481