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 3ccv_1_L 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 0.000 174.695 174.700 -0.009 0.000 1.109 1 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 2 S N 1.868 117.563 115.700 -0.009 0.000 2.707 2 S HA 0.537 5.006 4.470 -0.000 0.000 0.276 2 S C 1.387 175.979 174.600 -0.014 0.000 1.179 2 S CA -0.880 57.315 58.200 -0.009 0.000 0.992 2 S CB 1.731 64.928 63.200 -0.004 0.000 1.030 2 S HN 0.777 nan 8.310 nan 0.000 0.554 3 K N 0.718 121.110 120.400 -0.013 0.000 2.057 3 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 3 K C 2.002 178.585 176.600 -0.029 0.000 1.049 3 K CA 1.232 57.507 56.287 -0.020 0.000 0.931 3 K CB -0.302 32.190 32.500 -0.012 0.000 0.714 3 K HN 0.595 nan 8.250 nan 0.000 0.440 4 K N 0.602 120.995 120.400 -0.012 0.000 2.032 4 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 4 K C 2.126 178.712 176.600 -0.022 0.000 1.048 4 K CA 1.569 57.853 56.287 -0.005 0.000 0.927 4 K CB -0.117 32.395 32.500 0.020 0.000 0.712 4 K HN -0.054 nan 8.250 nan 0.000 0.441 5 K N 1.367 121.757 120.400 -0.017 0.000 2.211 5 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 5 K C 1.475 178.054 176.600 -0.036 0.000 1.047 5 K CA 1.366 57.642 56.287 -0.018 0.000 0.935 5 K CB 0.037 32.531 32.500 -0.011 0.000 0.728 5 K HN 0.046 nan 8.250 nan 0.000 0.452 6 R N -0.331 120.137 120.500 -0.053 0.000 2.317 6 R HA 0.087 4.427 4.340 -0.000 0.000 0.208 6 R C 1.310 177.540 176.300 -0.117 0.000 0.914 6 R CA 0.023 56.084 56.100 -0.066 0.000 1.060 6 R CB 0.276 30.545 30.300 -0.051 0.000 1.015 6 R HN 0.203 nan 8.270 nan 0.000 0.498 7 Q N 0.510 120.196 119.800 -0.191 0.000 2.230 7 Q HA 0.003 4.343 4.340 -0.000 0.000 0.202 7 Q C 0.429 176.221 176.000 -0.347 0.000 0.963 7 Q CA 0.743 56.294 55.803 -0.420 0.000 0.866 7 Q CB 0.077 28.317 28.738 -0.830 0.000 0.931 7 Q HN 0.080 nan 8.270 nan 0.000 0.452 8 R N 0.648 121.064 120.500 -0.140 0.000 2.480 8 R HA 0.100 4.440 4.340 -0.000 0.000 0.303 8 R C 1.000 177.285 176.300 -0.026 0.000 0.985 8 R CA 1.096 57.181 56.100 -0.024 0.000 1.051 8 R CB -0.342 29.962 30.300 0.007 0.000 0.935 8 R HN 0.523 nan 8.270 nan 0.000 0.410 9 G N 1.178 109.984 108.800 0.010 0.000 2.194 9 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.236 9 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.236 9 G C 0.746 175.647 174.900 0.001 0.000 0.987 9 G CA 0.467 45.570 45.100 0.005 0.000 0.635 9 G HN 0.612 nan 8.290 nan 0.000 0.520 10 S N 0.048 115.738 115.700 -0.016 0.000 2.528 10 S HA 0.239 4.709 4.470 -0.000 0.000 0.219 10 S C 1.616 176.248 174.600 0.054 0.000 0.985 10 S CA 1.279 59.473 58.200 -0.010 0.000 0.914 10 S CB 0.203 63.355 63.200 -0.081 0.000 0.776 10 S HN 1.580 nan 8.310 nan 0.000 0.526 11 R N 0.375 120.937 120.500 0.104 0.000 1.247 11 R HA -0.292 4.047 4.340 -0.000 0.000 0.031 11 R C 1.356 177.760 176.300 0.173 0.000 0.958 11 R CA 2.715 58.883 56.100 0.113 0.000 1.979 11 R CB -2.666 27.663 30.300 0.048 0.000 0.185 11 R HN 0.657 nan 8.270 nan 0.000 0.728 12 T N -2.327 112.318 114.554 0.151 0.000 3.107 12 T HA 0.129 4.479 4.350 -0.000 0.000 0.249 12 T C 0.510 175.347 174.700 0.227 0.000 1.096 12 T CA 0.713 62.907 62.100 0.158 0.000 1.012 12 T CB -0.333 68.601 68.868 0.110 0.000 0.977 12 T HN 0.627 nan 8.240 nan 0.000 0.527 13 H N 1.146 120.232 119.070 0.028 0.000 2.655 13 H HA -0.219 4.337 4.556 -0.000 0.000 0.313 13 H C 1.545 176.889 175.328 0.027 0.000 1.141 13 H CA 0.520 56.583 56.048 0.025 0.000 1.138 13 H CB -1.627 28.151 29.762 0.026 0.000 1.446 13 H HN 0.819 nan 8.280 nan 0.000 0.415 14 G N -1.366 107.489 108.800 0.092 0.000 2.184 14 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.264 14 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.264 14 G C 1.211 176.159 174.900 0.081 0.000 0.975 14 G CA 0.523 45.663 45.100 0.065 0.000 0.642 14 G HN 0.816 nan 8.290 nan 0.000 0.536 15 G N -0.230 108.633 108.800 0.104 0.000 2.848 15 G HA2 0.509 4.469 3.960 -0.000 0.000 0.208 15 G HA3 0.509 4.469 3.960 -0.000 0.000 0.208 15 G C 1.646 176.598 174.900 0.087 0.000 1.152 15 G CA 1.522 46.688 45.100 0.109 0.000 0.789 15 G HN 2.080 nan 8.290 nan 0.000 0.531 16 G N -0.227 108.614 108.800 0.069 0.000 2.498 16 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.251 16 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.251 16 G C 0.470 175.401 174.900 0.050 0.000 1.170 16 G CA 0.259 45.389 45.100 0.051 0.000 0.944 16 G HN 1.180 nan 8.290 nan 0.000 0.567 17 S N 0.753 116.473 115.700 0.032 0.000 2.558 17 S HA 0.223 4.693 4.470 -0.000 0.000 0.288 17 S C 1.716 176.345 174.600 0.047 0.000 1.318 17 S CA 0.922 59.150 58.200 0.046 0.000 1.056 17 S CB 0.361 63.567 63.200 0.010 0.000 0.853 17 S HN 1.617 nan 8.310 nan 0.000 0.505 18 H N 3.984 123.044 119.070 -0.016 0.000 2.561 18 H HA 0.129 4.685 4.556 -0.000 0.000 0.278 18 H C 0.849 176.153 175.328 -0.040 0.000 1.014 18 H CA 1.074 57.111 56.048 -0.019 0.000 1.211 18 H CB -0.022 29.735 29.762 -0.009 0.000 1.365 18 H HN 0.657 nan 8.280 nan 0.000 0.594 19 K N 0.148 120.279 120.400 -0.447 0.000 2.444 19 K HA 0.028 4.348 4.320 -0.000 0.000 0.193 19 K C 1.071 177.489 176.600 -0.304 0.000 1.024 19 K CA -0.151 55.865 56.287 -0.452 0.000 1.077 19 K CB 0.438 32.763 32.500 -0.292 0.000 0.833 19 K HN 0.254 nan 8.250 nan 0.000 0.517 20 N N 1.452 119.985 118.700 -0.278 0.000 2.187 20 N HA -0.030 4.710 4.740 -0.000 0.000 0.190 20 N C 0.331 175.516 175.510 -0.542 0.000 1.052 20 N CA 0.793 53.569 53.050 -0.457 0.000 0.863 20 N CB -0.063 38.208 38.487 -0.360 0.000 1.041 20 N HN -0.010 nan 8.380 nan 0.000 0.447 21 R N 2.140 122.522 120.500 -0.196 0.000 3.097 21 R HA 0.065 4.405 4.340 -0.000 0.000 0.212 21 R C 0.677 176.980 176.300 0.006 0.000 1.651 21 R CA 0.345 56.484 56.100 0.065 0.000 1.134 21 R CB 0.139 30.502 30.300 0.105 0.000 1.241 21 R HN 0.247 nan 8.270 nan 0.000 0.640 22 R N -0.175 120.321 120.500 -0.005 0.000 2.471 22 R HA 0.355 4.695 4.340 -0.000 0.000 0.113 22 R C 1.166 177.487 176.300 0.035 0.000 1.392 22 R CA -0.341 55.752 56.100 -0.011 0.000 1.211 22 R CB -0.144 30.122 30.300 -0.056 0.000 1.102 22 R HN 0.437 nan 8.270 nan 0.000 0.430 23 G N -0.460 108.356 108.800 0.028 0.000 2.582 23 G HA2 0.292 4.252 3.960 -0.000 0.000 0.232 23 G HA3 0.292 4.252 3.960 -0.000 0.000 0.232 23 G C 0.522 175.459 174.900 0.062 0.000 1.458 23 G CA 0.236 45.358 45.100 0.037 0.000 1.062 23 G HN 0.494 nan 8.290 nan 0.000 0.566 24 A N -0.867 121.982 122.820 0.048 0.000 2.216 24 A HA 0.210 4.530 4.320 -0.000 0.000 0.214 24 A C 2.341 179.968 177.584 0.072 0.000 1.160 24 A CA 1.716 53.786 52.037 0.055 0.000 0.725 24 A CB -0.714 18.311 19.000 0.042 0.000 0.784 24 A HN 0.868 nan 8.150 nan 0.000 0.472 25 G N -1.254 107.588 108.800 0.070 0.000 2.408 25 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.217 25 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.217 25 G C 1.498 176.474 174.900 0.126 0.000 1.150 25 G CA 1.141 46.282 45.100 0.069 0.000 0.776 25 G HN 0.650 nan 8.290 nan 0.000 0.542 26 H N 0.865 119.941 119.070 0.010 0.000 2.489 26 H HA 0.133 4.689 4.556 -0.000 0.000 0.293 26 H C 2.473 177.816 175.328 0.025 0.000 1.066 26 H CA 0.876 56.930 56.048 0.011 0.000 1.305 26 H CB 0.067 29.830 29.762 0.001 0.000 1.386 26 H HN 0.289 nan 8.280 nan 0.000 0.551 27 R N -1.216 119.330 120.500 0.078 0.000 2.254 27 R HA 0.142 4.482 4.340 -0.000 0.000 0.195 27 R C 0.894 177.238 176.300 0.074 0.000 0.957 27 R CA 0.580 56.687 56.100 0.013 0.000 1.024 27 R CB 0.594 30.902 30.300 0.013 0.000 0.952 27 R HN 0.408 nan 8.270 nan 0.000 0.484 28 G N 0.833 109.705 108.800 0.122 0.000 2.149 28 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.235 28 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.235 28 G C 0.291 175.337 174.900 0.244 0.000 1.018 28 G CA 0.011 45.236 45.100 0.208 0.000 0.728 28 G HN 0.739 nan 8.290 nan 0.000 0.508 29 G N -1.718 107.162 108.800 0.134 0.000 2.515 29 G HA2 0.267 4.227 3.960 -0.000 0.000 0.686 29 G HA3 0.267 4.227 3.960 -0.000 0.000 0.686 29 G C -0.432 174.512 174.900 0.073 0.000 1.274 29 G CA -0.163 45.002 45.100 0.109 0.000 0.874 29 G HN 0.813 nan 8.290 nan 0.000 0.631 30 R N 0.555 121.087 120.500 0.054 0.000 2.357 30 R HA 0.542 4.882 4.340 -0.000 0.000 0.296 30 R C 1.414 177.734 176.300 0.034 0.000 1.052 30 R CA 1.004 57.127 56.100 0.038 0.000 0.988 30 R CB 1.038 31.356 30.300 0.029 0.000 1.025 30 R HN 2.276 nan 8.270 nan 0.000 0.469 31 G N 2.619 111.436 108.800 0.028 0.000 2.591 31 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.298 31 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.298 31 G C 0.210 175.133 174.900 0.038 0.000 1.195 31 G CA 0.405 45.522 45.100 0.028 0.000 0.989 31 G HN 0.650 nan 8.290 nan 0.000 0.551 32 D N 2.469 122.892 120.400 0.039 0.000 2.325 32 D HA 0.477 5.117 4.640 -0.000 0.000 0.234 32 D C 1.490 177.782 176.300 -0.013 0.000 1.122 32 D CA 0.928 54.957 54.000 0.047 0.000 0.850 32 D CB -0.461 40.373 40.800 0.058 0.000 0.921 32 D HN 0.865 nan 8.370 nan 0.000 0.513 33 A N -0.389 122.435 122.820 0.007 0.000 2.587 33 A HA 0.350 4.670 4.320 -0.000 0.000 0.233 33 A C 1.613 179.165 177.584 -0.054 0.000 1.049 33 A CA 0.844 52.890 52.037 0.014 0.000 0.754 33 A CB -0.049 18.994 19.000 0.073 0.000 0.977 33 A HN 0.415 nan 8.150 nan 0.000 0.509 34 G N 1.894 110.670 108.800 -0.039 0.000 2.153 34 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.252 34 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.252 34 G C 0.713 175.433 174.900 -0.299 0.000 0.994 34 G CA 1.027 46.014 45.100 -0.188 0.000 0.698 34 G HN 1.660 nan 8.290 nan 0.000 0.521 35 R N 0.586 120.898 120.500 -0.314 0.000 2.377 35 R HA 0.124 4.463 4.340 -0.000 0.000 0.207 35 R C 1.308 177.406 176.300 -0.336 0.000 1.075 35 R CA 1.833 57.565 56.100 -0.614 0.000 1.035 35 R CB -0.143 29.649 30.300 -0.846 0.000 0.857 35 R HN 0.464 nan 8.270 nan 0.000 0.475 36 D N -1.910 118.407 120.400 -0.138 0.000 2.562 36 D HA 0.144 4.784 4.640 -0.000 0.000 0.246 36 D C 0.367 176.665 176.300 -0.004 0.000 1.347 36 D CA -0.335 53.638 54.000 -0.045 0.000 0.800 36 D CB 0.349 41.113 40.800 -0.061 0.000 1.111 36 D HN 0.026 nan 8.370 nan 0.000 0.508 37 K N 0.286 120.714 120.400 0.046 0.000 4.355 37 K HA 0.102 4.422 4.320 -0.000 0.000 0.265 37 K C 1.817 178.566 176.600 0.248 0.000 1.289 37 K CA 0.091 56.455 56.287 0.128 0.000 1.755 37 K CB -0.375 32.240 32.500 0.192 0.000 2.770 37 K HN 0.076 nan 8.250 nan 0.000 0.626 38 H N 1.148 120.298 119.070 0.134 0.000 2.462 38 H HA 0.145 4.701 4.556 -0.000 0.000 0.292 38 H C 0.140 175.583 175.328 0.192 0.000 1.049 38 H CA 0.930 57.078 56.048 0.167 0.000 1.334 38 H CB 0.164 29.990 29.762 0.108 0.000 1.404 38 H HN 0.304 nan 8.280 nan 0.000 0.544 39 E N 0.883 120.932 120.200 -0.252 0.000 2.609 39 E HA 0.090 4.440 4.350 -0.000 0.000 0.208 39 E C 0.489 177.073 176.600 -0.028 0.000 1.013 39 E CA -0.483 55.853 56.400 -0.108 0.000 1.093 39 E CB -0.062 29.523 29.700 -0.193 0.000 1.129 39 E HN 0.476 nan 8.360 nan 0.000 0.450 40 F N 0.168 120.046 119.950 -0.120 0.000 2.333 40 F HA -0.065 4.462 4.527 -0.000 0.000 0.300 40 F C 0.973 176.756 175.800 -0.029 0.000 1.083 40 F CA 0.379 58.291 58.000 -0.146 0.000 1.395 40 F CB -0.492 38.372 39.000 -0.225 0.000 1.056 40 F HN -0.003 nan 8.300 nan 0.000 0.529 41 H N 2.396 120.990 119.070 -0.792 0.000 3.034 41 H HA 0.005 4.561 4.556 -0.000 0.000 0.324 41 H C 0.290 175.513 175.328 -0.175 0.000 1.015 41 H CA 0.698 56.398 56.048 -0.581 0.000 1.429 41 H CB -0.280 29.147 29.762 -0.558 0.000 1.429 41 H HN 0.423 nan 8.280 nan 0.000 0.585 42 N N 1.431 120.128 118.700 -0.005 0.000 2.738 42 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 42 N C -1.103 174.342 175.510 -0.108 0.000 1.047 42 N CA 0.328 53.354 53.050 -0.040 0.000 0.707 42 N CB -1.123 37.314 38.487 -0.083 0.000 0.937 42 N HN 0.632 nan 8.380 nan 0.000 0.545 43 H N -0.190 118.882 119.070 0.003 0.000 2.600 43 H HA 0.301 4.857 4.556 -0.000 0.000 0.357 43 H C -0.407 174.936 175.328 0.025 0.000 1.106 43 H CA -0.718 55.336 56.048 0.010 0.000 1.193 43 H CB 1.136 30.907 29.762 0.014 0.000 1.594 43 H HN 0.108 nan 8.280 nan 0.000 0.526 44 E N 4.628 124.912 120.200 0.139 0.000 2.384 44 E HA 0.051 4.401 4.350 -0.000 0.000 0.266 44 E C -1.926 174.730 176.600 0.093 0.000 1.012 44 E CA -1.603 54.850 56.400 0.089 0.000 0.901 44 E CB 0.405 30.139 29.700 0.057 0.000 0.967 44 E HN 0.425 nan 8.360 nan 0.000 0.435 45 P HA -0.087 nan 4.420 nan 0.000 0.267 45 P C -0.228 177.091 177.300 0.033 0.000 1.201 45 P CA 0.301 63.432 63.100 0.051 0.000 0.775 45 P CB 0.592 32.315 31.700 0.038 0.000 0.854 46 L N 0.975 122.208 121.223 0.016 0.000 2.473 46 L HA 0.479 4.819 4.340 -0.000 0.000 0.268 46 L C 1.300 178.175 176.870 0.008 0.000 1.215 46 L CA 0.798 55.642 54.840 0.006 0.000 0.823 46 L CB -0.431 41.623 42.059 -0.008 0.000 1.099 46 L HN 0.838 nan 8.230 nan 0.000 0.483 47 G N 1.270 110.076 108.800 0.009 0.000 2.362 47 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.656 47 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.656 47 G C -1.554 173.356 174.900 0.016 0.000 1.376 47 G CA -0.972 44.135 45.100 0.011 0.000 0.971 47 G HN 0.460 nan 8.290 nan 0.000 0.636 48 K N -0.099 120.312 120.400 0.018 0.000 2.159 48 K HA 0.710 5.030 4.320 -0.000 0.000 0.266 48 K C -0.376 176.242 176.600 0.030 0.000 0.975 48 K CA -0.597 55.705 56.287 0.024 0.000 0.865 48 K CB 1.890 34.406 32.500 0.026 0.000 1.087 48 K HN 0.533 nan 8.250 nan 0.000 0.446 49 S N 1.644 117.365 115.700 0.035 0.000 2.672 49 S HA 0.622 5.092 4.470 -0.000 0.000 0.291 49 S C -0.156 174.479 174.600 0.059 0.000 1.145 49 S CA 0.296 58.521 58.200 0.042 0.000 1.013 49 S CB 0.754 63.972 63.200 0.030 0.000 1.017 49 S HN 0.950 nan 8.310 nan 0.000 0.487 50 G N 3.753 112.610 108.800 0.095 0.000 2.645 50 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.246 50 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.246 50 G C -0.567 174.479 174.900 0.243 0.000 1.322 50 G CA 0.305 45.508 45.100 0.172 0.000 0.898 50 G HN 1.842 nan 8.290 nan 0.000 0.573 51 F N -2.042 117.910 119.950 0.004 0.000 2.692 51 F HA 0.914 5.441 4.527 -0.000 0.000 0.320 51 F C -0.514 175.288 175.800 0.004 0.000 1.123 51 F CA -1.425 56.577 58.000 0.004 0.000 0.961 51 F CB 1.580 40.582 39.000 0.004 0.000 1.383 51 F HN 0.591 nan 8.300 nan 0.000 0.483 52 K N 1.476 121.756 120.400 -0.200 0.000 2.371 52 K HA 0.523 4.843 4.320 -0.000 0.000 0.251 52 K C -1.103 175.420 176.600 -0.127 0.000 0.934 52 K CA -1.014 55.098 56.287 -0.292 0.000 0.798 52 K CB 2.703 35.134 32.500 -0.115 0.000 1.204 52 K HN 0.629 nan 8.250 nan 0.000 0.427 53 R N 1.997 122.400 120.500 -0.162 0.000 2.500 53 R HA 0.295 4.635 4.340 -0.000 0.000 0.277 53 R C -2.221 174.084 176.300 0.009 0.000 1.026 53 R CA -1.871 54.236 56.100 0.011 0.000 1.058 53 R CB 0.415 30.723 30.300 0.015 0.000 1.078 53 R HN 0.401 nan 8.270 nan 0.000 0.509 54 P HA -0.064 nan 4.420 nan 0.000 0.264 54 P C -0.308 176.998 177.300 0.009 0.000 1.193 54 P CA 0.291 63.404 63.100 0.023 0.000 0.763 54 P CB 0.689 32.408 31.700 0.032 0.000 0.810 55 Q N 2.517 122.317 119.800 0.000 0.000 2.248 55 Q HA -0.207 4.133 4.340 -0.000 0.000 0.208 55 Q C 1.629 177.630 176.000 0.001 0.000 0.984 55 Q CA 1.774 57.574 55.803 -0.005 0.000 0.875 55 Q CB -0.262 28.471 28.738 -0.008 0.000 0.910 55 Q HN 0.627 nan 8.270 nan 0.000 0.433 56 K N -0.585 119.819 120.400 0.007 0.000 2.487 56 K HA 0.071 4.391 4.320 -0.000 0.000 0.192 56 K C 1.030 177.638 176.600 0.015 0.000 1.027 56 K CA 0.444 56.736 56.287 0.009 0.000 1.054 56 K CB 0.544 33.050 32.500 0.010 0.000 0.824 56 K HN -0.051 nan 8.250 nan 0.000 0.510 57 V N 1.207 121.132 119.914 0.018 0.000 3.578 57 V HA 0.052 4.172 4.120 -0.000 0.000 0.290 57 V C 0.085 176.194 176.094 0.025 0.000 1.376 57 V CA -0.083 62.232 62.300 0.025 0.000 1.083 57 V CB -0.106 31.736 31.823 0.032 0.000 0.911 57 V HN 0.301 nan 8.190 nan 0.000 0.433 58 Q N 1.091 120.901 119.800 0.016 0.000 2.278 58 Q HA 0.416 4.756 4.340 -0.000 0.000 0.257 58 Q C -0.485 175.526 176.000 0.019 0.000 0.928 58 Q CA -0.088 55.722 55.803 0.012 0.000 0.932 58 Q CB 1.754 30.487 28.738 -0.008 0.000 1.221 58 Q HN 0.524 nan 8.270 nan 0.000 0.434 59 E N 1.844 122.066 120.200 0.037 0.000 2.231 59 E HA 0.189 4.539 4.350 -0.000 0.000 0.277 59 E C -0.767 175.838 176.600 0.007 0.000 0.999 59 E CA -0.369 56.065 56.400 0.057 0.000 0.827 59 E CB 1.396 31.183 29.700 0.145 0.000 1.101 59 E HN 0.385 nan 8.360 nan 0.000 0.393 60 E N 1.963 122.137 120.200 -0.043 0.000 2.235 60 E HA 0.414 4.764 4.350 -0.000 0.000 0.252 60 E C -1.558 174.891 176.600 -0.253 0.000 0.886 60 E CA -0.650 55.681 56.400 -0.114 0.000 0.767 60 E CB 1.206 30.855 29.700 -0.083 0.000 1.205 60 E HN 0.569 nan 8.360 nan 0.000 0.421 61 A N 3.025 125.598 122.820 -0.411 0.000 2.327 61 A HA 0.693 5.012 4.320 -0.000 0.000 0.283 61 A C -0.214 177.136 177.584 -0.389 0.000 1.127 61 A CA -0.196 51.408 52.037 -0.721 0.000 0.810 61 A CB 1.118 19.452 19.000 -1.111 0.000 1.066 61 A HN 0.623 nan 8.150 nan 0.000 0.492 62 A N 2.121 124.737 122.820 -0.340 0.000 2.260 62 A HA 0.621 4.941 4.320 -0.000 0.000 0.308 62 A C 0.594 178.072 177.584 -0.175 0.000 1.254 62 A CA 0.194 52.114 52.037 -0.196 0.000 0.874 62 A CB -0.251 18.662 19.000 -0.144 0.000 1.153 62 A HN 1.394 nan 8.150 nan 0.000 0.527 63 T N 0.125 114.600 114.554 -0.132 0.000 2.952 63 T HA 0.768 5.118 4.350 -0.000 0.000 0.286 63 T C -0.303 174.352 174.700 -0.076 0.000 1.024 63 T CA -0.698 61.340 62.100 -0.103 0.000 1.029 63 T CB 1.262 70.080 68.868 -0.083 0.000 1.094 63 T HN 0.973 nan 8.240 nan 0.000 0.515 64 I N 0.645 121.176 120.570 -0.065 0.000 2.731 64 I HA 0.302 4.472 4.170 -0.000 0.000 0.289 64 I C -1.737 174.361 176.117 -0.030 0.000 1.399 64 I CA -0.746 60.526 61.300 -0.048 0.000 1.048 64 I CB 2.018 39.987 38.000 -0.051 0.000 1.345 64 I HN 0.687 nan 8.210 nan 0.000 0.425 65 D N 5.931 126.320 120.400 -0.017 0.000 2.264 65 D HA 0.187 4.827 4.640 -0.000 0.000 0.249 65 D C 1.387 177.692 176.300 0.008 0.000 1.070 65 D CA -0.150 53.850 54.000 0.000 0.000 0.912 65 D CB 2.371 43.172 40.800 0.001 0.000 1.193 65 D HN 0.470 nan 8.370 nan 0.000 0.427 66 V N 1.694 121.625 119.914 0.028 0.000 2.392 66 V HA -0.272 3.848 4.120 -0.000 0.000 0.249 66 V C 2.283 178.389 176.094 0.019 0.000 1.059 66 V CA 1.779 64.101 62.300 0.036 0.000 1.051 66 V CB -0.721 31.137 31.823 0.059 0.000 0.658 66 V HN 0.610 nan 8.190 nan 0.000 0.455 67 R N 0.826 121.336 120.500 0.016 0.000 2.117 67 R HA -0.278 4.062 4.340 -0.000 0.000 0.243 67 R C 2.434 178.731 176.300 -0.005 0.000 1.143 67 R CA 2.345 58.451 56.100 0.010 0.000 0.968 67 R CB -0.455 29.850 30.300 0.008 0.000 0.863 67 R HN 0.793 nan 8.270 nan 0.000 0.444 68 E N 0.279 120.471 120.200 -0.012 0.000 2.072 68 E HA -0.147 4.202 4.350 -0.000 0.000 0.190 68 E C 2.051 178.626 176.600 -0.042 0.000 0.982 68 E CA 1.259 57.644 56.400 -0.026 0.000 0.803 68 E CB -0.043 29.641 29.700 -0.026 0.000 0.755 68 E HN 0.470 nan 8.360 nan 0.000 0.453 69 I N 1.001 121.548 120.570 -0.038 0.000 2.113 69 I HA -0.250 3.920 4.170 -0.000 0.000 0.238 69 I C 2.356 178.410 176.117 -0.105 0.000 1.070 69 I CA 1.646 62.910 61.300 -0.060 0.000 1.332 69 I CB -0.442 37.540 38.000 -0.030 0.000 1.044 69 I HN 0.130 nan 8.210 nan 0.000 0.402 70 D N 0.902 121.258 120.400 -0.073 0.000 2.158 70 D HA -0.232 4.408 4.640 -0.000 0.000 0.197 70 D C 2.031 178.262 176.300 -0.114 0.000 0.995 70 D CA 1.353 55.300 54.000 -0.088 0.000 0.846 70 D CB 0.041 40.863 40.800 0.037 0.000 0.941 70 D HN 0.311 nan 8.370 nan 0.000 0.456 71 E N -0.842 119.320 120.200 -0.063 0.000 2.347 71 E HA -0.048 4.302 4.350 -0.000 0.000 0.196 71 E C 0.559 177.103 176.600 -0.093 0.000 1.008 71 E CA 0.406 56.777 56.400 -0.048 0.000 0.852 71 E CB 0.129 29.814 29.700 -0.025 0.000 0.783 71 E HN 0.366 nan 8.360 nan 0.000 0.505 72 N N 0.189 118.803 118.700 -0.143 0.000 2.238 72 N HA 0.004 4.743 4.740 -0.000 0.000 0.235 72 N C 1.520 176.880 175.510 -0.249 0.000 1.209 72 N CA 0.205 53.163 53.050 -0.154 0.000 0.879 72 N CB 1.211 39.635 38.487 -0.105 0.000 1.136 72 N HN 0.024 nan 8.380 nan 0.000 0.517 73 V N -0.311 119.347 119.914 -0.427 0.000 2.255 73 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 73 V C 2.676 178.400 176.094 -0.617 0.000 1.051 73 V CA 2.432 64.305 62.300 -0.713 0.000 1.018 73 V CB -1.824 29.209 31.823 -1.315 0.000 0.641 73 V HN 0.303 nan 8.190 nan 0.000 0.445 74 T N -0.265 114.033 114.554 -0.427 0.000 2.746 74 T HA -0.123 4.226 4.350 -0.000 0.000 0.267 74 T C 1.965 176.619 174.700 -0.076 0.000 1.039 74 T CA 1.997 64.008 62.100 -0.147 0.000 1.142 74 T CB -0.843 68.006 68.868 -0.032 0.000 0.866 74 T HN 0.477 nan 8.240 nan 0.000 0.444 75 L N 0.194 121.359 121.223 -0.096 0.000 2.131 75 L HA 0.153 4.493 4.340 -0.000 0.000 0.210 75 L C 1.741 178.580 176.870 -0.052 0.000 1.092 75 L CA 0.829 55.635 54.840 -0.057 0.000 0.759 75 L CB -0.654 41.370 42.059 -0.058 0.000 0.903 75 L HN 0.257 nan 8.230 nan 0.000 0.435 76 L N 0.721 121.891 121.223 -0.088 0.000 2.873 76 L HA 0.137 4.477 4.340 -0.000 0.000 0.236 76 L C 1.797 178.659 176.870 -0.013 0.000 1.375 76 L CA -0.466 54.338 54.840 -0.061 0.000 1.239 76 L CB -0.038 41.965 42.059 -0.093 0.000 1.603 76 L HN 0.112 nan 8.230 nan 0.000 0.430 77 A N 0.501 123.330 122.820 0.015 0.000 2.067 77 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 77 A C 2.266 179.882 177.584 0.054 0.000 1.158 77 A CA 1.280 53.355 52.037 0.062 0.000 0.661 77 A CB -0.093 18.940 19.000 0.054 0.000 0.801 77 A HN 0.548 nan 8.150 nan 0.000 0.452 78 A N -0.511 122.328 122.820 0.030 0.000 2.252 78 A HA 0.243 4.563 4.320 -0.000 0.000 0.207 78 A C -0.308 177.294 177.584 0.030 0.000 1.194 78 A CA 0.522 52.574 52.037 0.025 0.000 0.809 78 A CB -0.337 18.671 19.000 0.013 0.000 0.814 78 A HN 0.477 nan 8.150 nan 0.000 0.482 79 D N -0.282 120.145 120.400 0.045 0.000 2.787 79 D HA 0.419 5.059 4.640 -0.000 0.000 0.246 79 D C -1.288 175.068 176.300 0.093 0.000 1.150 79 D CA -0.594 53.438 54.000 0.054 0.000 0.864 79 D CB 0.988 41.811 40.800 0.039 0.000 1.481 79 D HN 0.039 nan 8.370 nan 0.000 0.509 80 D N 0.546 120.992 120.400 0.076 0.000 4.428 80 D HA -0.070 4.570 4.640 -0.000 0.000 0.170 80 D C -0.394 175.973 176.300 0.111 0.000 1.041 80 D CA 0.868 54.913 54.000 0.076 0.000 0.673 80 D CB 0.337 41.173 40.800 0.060 0.000 1.183 80 D HN -0.007 nan 8.370 nan 0.000 0.623 81 V N 2.435 122.374 119.914 0.041 0.000 2.205 81 V HA 0.499 4.618 4.120 -0.000 0.000 0.263 81 V C 0.885 176.894 176.094 -0.141 0.000 1.138 81 V CA -0.504 61.751 62.300 -0.076 0.000 1.059 81 V CB 0.390 32.163 31.823 -0.084 0.000 1.232 81 V HN 0.686 nan 8.190 nan 0.000 0.469 82 A N 2.947 125.702 122.820 -0.108 0.000 2.296 82 A HA 0.525 4.845 4.320 -0.000 0.000 0.276 82 A C 0.851 178.350 177.584 -0.141 0.000 1.356 82 A CA -0.333 51.651 52.037 -0.088 0.000 0.825 82 A CB 0.163 19.144 19.000 -0.032 0.000 1.308 82 A HN 0.827 nan 8.150 nan 0.000 0.515 90 R N 3.065 123.689 120.500 0.207 0.000 2.513 90 R HA 0.882 5.221 4.340 -0.000 0.000 0.301 90 R C -2.309 174.059 176.300 0.114 0.000 0.968 90 R CA -0.714 55.462 56.100 0.127 0.000 0.872 90 R CB 2.322 32.669 30.300 0.078 0.000 1.177 90 R HN 0.562 nan 8.270 nan 0.000 0.444 91 V N 3.700 123.671 119.914 0.094 0.000 2.733 91 V HA 0.264 4.383 4.120 -0.000 0.000 0.306 91 V C -1.595 174.541 176.094 0.070 0.000 1.084 91 V CA -0.763 61.579 62.300 0.069 0.000 0.905 91 V CB 2.136 33.984 31.823 0.043 0.000 1.010 91 V HN 0.861 nan 8.190 nan 0.000 0.424 92 D N 4.705 125.138 120.400 0.054 0.000 2.365 92 D HA 0.274 4.914 4.640 -0.000 0.000 0.237 92 D C 1.063 177.381 176.300 0.030 0.000 1.190 92 D CA 0.061 54.092 54.000 0.052 0.000 0.867 92 D CB 1.694 42.519 40.800 0.042 0.000 1.050 92 D HN 0.311 nan 8.370 nan 0.000 0.491 93 V N 5.109 125.038 119.914 0.026 0.000 2.453 93 V HA -0.296 3.824 4.120 -0.000 0.000 0.252 93 V C 2.447 178.529 176.094 -0.020 0.000 1.068 93 V CA 1.732 64.027 62.300 -0.008 0.000 1.070 93 V CB -0.562 31.235 31.823 -0.045 0.000 0.664 93 V HN 0.600 nan 8.190 nan 0.000 0.461 94 R N 0.221 120.713 120.500 -0.013 0.000 2.139 94 R HA -0.177 4.162 4.340 -0.000 0.000 0.243 94 R C 1.745 178.039 176.300 -0.010 0.000 1.145 94 R CA 1.722 57.814 56.100 -0.012 0.000 0.976 94 R CB -0.366 29.934 30.300 0.001 0.000 0.866 94 R HN 0.582 nan 8.270 nan 0.000 0.449 95 D N -0.517 119.881 120.400 -0.004 0.000 2.340 95 D HA -0.012 4.627 4.640 -0.000 0.000 0.220 95 D C 1.411 177.705 176.300 -0.010 0.000 1.039 95 D CA 0.524 54.522 54.000 -0.004 0.000 0.866 95 D CB 0.539 41.341 40.800 0.004 0.000 0.913 95 D HN 0.088 nan 8.370 nan 0.000 0.523 96 V N 0.059 119.963 119.914 -0.016 0.000 2.690 96 V HA 0.001 4.121 4.120 -0.000 0.000 0.240 96 V C 1.120 177.197 176.094 -0.029 0.000 1.078 96 V CA 0.227 62.513 62.300 -0.023 0.000 1.102 96 V CB 0.263 32.071 31.823 -0.026 0.000 0.800 96 V HN -0.096 nan 8.190 nan 0.000 0.479 97 V N 2.362 122.255 119.914 -0.035 0.000 2.540 97 V HA 0.038 4.158 4.120 -0.000 0.000 0.297 97 V C 0.524 176.595 176.094 -0.038 0.000 1.024 97 V CA -0.000 62.275 62.300 -0.042 0.000 1.105 97 V CB -0.136 31.655 31.823 -0.054 0.000 0.938 97 V HN 0.501 nan 8.190 nan 0.000 0.482 98 E N 3.184 123.362 120.200 -0.037 0.000 2.391 98 E HA 0.246 4.596 4.350 -0.000 0.000 0.255 98 E C 0.353 176.930 176.600 -0.039 0.000 1.187 98 E CA -0.275 56.106 56.400 -0.033 0.000 0.941 98 E CB 0.209 29.891 29.700 -0.031 0.000 1.010 98 E HN 0.812 nan 8.360 nan 0.000 0.458 99 E N -1.246 118.933 120.200 -0.035 0.000 2.440 99 E HA -0.297 4.053 4.350 -0.000 0.000 0.246 99 E C 0.128 176.699 176.600 -0.047 0.000 1.165 99 E CA 0.564 56.940 56.400 -0.040 0.000 0.726 99 E CB -1.762 27.911 29.700 -0.045 0.000 1.271 99 E HN 0.518 nan 8.360 nan 0.000 0.397 100 A N 0.093 122.889 122.820 -0.040 0.000 2.169 100 A HA -0.035 4.285 4.320 -0.000 0.000 0.210 100 A C 1.691 179.258 177.584 -0.029 0.000 1.168 100 A CA 0.759 52.771 52.037 -0.041 0.000 0.813 100 A CB 0.182 19.162 19.000 -0.034 0.000 0.861 100 A HN 0.370 nan 8.150 nan 0.000 0.481 101 D N 1.586 121.972 120.400 -0.023 0.000 2.085 101 D HA -0.174 4.466 4.640 -0.000 0.000 0.199 101 D C 0.609 176.899 176.300 -0.017 0.000 0.981 101 D CA 1.424 55.415 54.000 -0.015 0.000 0.834 101 D CB -0.709 40.083 40.800 -0.013 0.000 0.992 101 D HN 0.656 nan 8.370 nan 0.000 0.457 102 D N 1.346 121.733 120.400 -0.022 0.000 2.352 102 D HA 0.105 4.745 4.640 -0.000 0.000 0.232 102 D C 0.469 176.749 176.300 -0.034 0.000 1.055 102 D CA -0.031 53.955 54.000 -0.023 0.000 0.891 102 D CB 0.089 40.875 40.800 -0.024 0.000 0.897 102 D HN 0.055 nan 8.370 nan 0.000 0.529 103 A N 0.615 123.409 122.820 -0.044 0.000 2.293 103 A HA 0.229 4.549 4.320 -0.000 0.000 0.302 103 A C 0.505 178.062 177.584 -0.044 0.000 1.119 103 A CA -0.524 51.470 52.037 -0.072 0.000 0.823 103 A CB 1.161 20.097 19.000 -0.105 0.000 1.097 103 A HN -0.144 nan 8.150 nan 0.000 0.491 104 D N -1.140 119.227 120.400 -0.056 0.000 2.234 104 D HA 0.144 4.784 4.640 -0.000 0.000 0.205 104 D C -0.232 176.178 176.300 0.184 0.000 0.962 104 D CA 2.217 56.251 54.000 0.057 0.000 0.855 104 D CB 0.007 40.871 40.800 0.107 0.000 0.951 104 D HN 0.585 nan 8.370 nan 0.000 0.500 105 Y N -4.349 115.934 120.300 -0.030 0.000 2.687 105 Y HA 0.430 4.980 4.550 -0.000 0.000 0.338 105 Y C -1.772 174.095 175.900 -0.056 0.000 1.189 105 Y CA -1.517 56.560 58.100 -0.039 0.000 1.097 105 Y CB 0.662 39.101 38.460 -0.036 0.000 1.342 105 Y HN -0.371 nan 8.280 nan 0.000 0.461 106 V N 2.751 122.715 119.914 0.084 0.000 2.370 106 V HA 0.488 4.608 4.120 -0.000 0.000 0.279 106 V C -0.380 175.702 176.094 -0.019 0.000 1.029 106 V CA -0.702 61.572 62.300 -0.043 0.000 0.870 106 V CB 1.223 33.013 31.823 -0.055 0.000 0.984 106 V HN 0.724 nan 8.190 nan 0.000 0.451 107 K N 3.797 124.143 120.400 -0.090 0.000 2.292 107 K HA 0.680 5.000 4.320 -0.000 0.000 0.257 107 K C -1.381 175.118 176.600 -0.167 0.000 0.940 107 K CA -0.588 55.643 56.287 -0.094 0.000 0.811 107 K CB 2.087 34.603 32.500 0.028 0.000 1.120 107 K HN 0.467 nan 8.250 nan 0.000 0.428 108 V N 6.223 125.965 119.914 -0.285 0.000 2.364 108 V HA 0.279 4.399 4.120 -0.000 0.000 0.272 108 V C 0.089 176.161 176.094 -0.037 0.000 1.036 108 V CA -0.672 61.518 62.300 -0.183 0.000 0.880 108 V CB 0.781 32.450 31.823 -0.257 0.000 0.991 108 V HN 0.706 nan 8.190 nan 0.000 0.460 109 L N 3.597 124.816 121.223 -0.007 0.000 2.399 109 L HA 0.650 4.990 4.340 -0.000 0.000 0.265 109 L C 1.088 177.987 176.870 0.047 0.000 1.089 109 L CA -0.373 54.482 54.840 0.025 0.000 0.802 109 L CB 1.170 43.233 42.059 0.006 0.000 1.180 109 L HN 0.715 nan 8.230 nan 0.000 0.454 110 G N 1.064 109.896 108.800 0.053 0.000 4.403 110 G HA2 0.543 4.503 3.960 -0.000 0.000 0.297 110 G HA3 0.543 4.503 3.960 -0.000 0.000 0.297 110 G C -0.306 174.616 174.900 0.037 0.000 1.325 110 G CA -0.101 45.032 45.100 0.055 0.000 1.378 110 G HN 0.622 nan 8.290 nan 0.000 0.595 111 A N 0.636 123.472 122.820 0.027 0.000 2.288 111 A HA 0.977 5.297 4.320 -0.000 0.000 0.320 111 A C 0.716 178.311 177.584 0.019 0.000 1.217 111 A CA 0.160 52.208 52.037 0.019 0.000 0.840 111 A CB 0.903 19.910 19.000 0.012 0.000 1.179 111 A HN 2.032 nan 8.150 nan 0.000 0.504 112 G N 1.389 110.200 108.800 0.019 0.000 2.483 112 G HA2 0.064 4.024 3.960 -0.000 0.000 0.521 112 G HA3 0.064 4.024 3.960 -0.000 0.000 0.521 112 G C -0.681 174.233 174.900 0.024 0.000 1.278 112 G CA -0.459 44.652 45.100 0.019 0.000 0.965 112 G HN 0.967 nan 8.290 nan 0.000 0.504 113 Q N -1.615 118.200 119.800 0.026 0.000 2.180 113 Q HA 0.686 5.025 4.340 -0.000 0.000 0.241 113 Q C -0.273 175.754 176.000 0.045 0.000 0.970 113 Q CA -0.819 55.002 55.803 0.030 0.000 0.919 113 Q CB 2.324 31.076 28.738 0.023 0.000 1.222 113 Q HN 0.835 nan 8.270 nan 0.000 0.482 114 V N 1.297 121.242 119.914 0.051 0.000 2.380 114 V HA 0.310 4.430 4.120 -0.000 0.000 0.272 114 V C -0.240 175.899 176.094 0.075 0.000 1.011 114 V CA -0.641 61.708 62.300 0.081 0.000 0.826 114 V CB 0.801 32.669 31.823 0.075 0.000 1.040 114 V HN 0.688 nan 8.190 nan 0.000 0.441 115 R N 2.121 122.670 120.500 0.081 0.000 2.547 115 R HA 0.355 4.695 4.340 -0.000 0.000 0.258 115 R C 0.023 176.148 176.300 -0.292 0.000 1.115 115 R CA 0.114 56.169 56.100 -0.076 0.000 1.152 115 R CB -0.073 30.152 30.300 -0.125 0.000 1.221 115 R HN 0.717 nan 8.270 nan 0.000 0.539 116 H N 0.040 119.139 119.070 0.048 0.000 3.008 116 H HA 0.107 4.663 4.556 -0.000 0.000 0.354 116 H C -0.758 174.627 175.328 0.095 0.000 1.252 116 H CA -0.998 55.107 56.048 0.094 0.000 1.117 116 H CB 1.724 31.552 29.762 0.109 0.000 1.857 116 H HN 0.200 nan 8.280 nan 0.000 0.547 117 E N 2.367 122.723 120.200 0.260 0.000 2.044 117 E HA 0.434 4.784 4.350 -0.000 0.000 0.282 117 E C -0.820 175.898 176.600 0.196 0.000 1.031 117 E CA -0.430 56.069 56.400 0.165 0.000 0.824 117 E CB 0.758 30.522 29.700 0.108 0.000 1.076 117 E HN 0.262 nan 8.360 nan 0.000 0.395 118 L N 2.821 124.133 121.223 0.147 0.000 2.334 118 L HA 0.423 4.763 4.340 -0.000 0.000 0.276 118 L C -0.205 176.719 176.870 0.091 0.000 1.014 118 L CA -1.009 53.913 54.840 0.136 0.000 0.815 118 L CB 2.155 44.281 42.059 0.111 0.000 1.268 118 L HN 0.519 nan 8.230 nan 0.000 0.428 119 T N 3.895 118.505 114.554 0.095 0.000 3.053 119 T HA 0.484 4.834 4.350 -0.000 0.000 0.363 119 T C -0.117 174.637 174.700 0.090 0.000 1.239 119 T CA -0.373 61.766 62.100 0.065 0.000 1.071 119 T CB 0.053 68.954 68.868 0.056 0.000 1.089 119 T HN 0.254 nan 8.240 nan 0.000 0.527 120 L N 3.675 124.963 121.223 0.110 0.000 2.312 120 L HA 0.600 4.940 4.340 -0.000 0.000 0.281 120 L C -0.073 176.977 176.870 0.301 0.000 1.070 120 L CA -0.808 54.158 54.840 0.209 0.000 0.805 120 L CB 1.054 43.312 42.059 0.331 0.000 1.174 120 L HN 0.452 nan 8.230 nan 0.000 0.434 121 I N 3.000 123.728 120.570 0.263 0.000 2.382 121 I HA 0.721 4.891 4.170 -0.000 0.000 0.286 121 I C -0.097 176.130 176.117 0.184 0.000 1.002 121 I CA -0.190 61.264 61.300 0.257 0.000 1.135 121 I CB 1.704 39.784 38.000 0.134 0.000 1.288 121 I HN 0.731 nan 8.210 nan 0.000 0.448 122 A N 4.360 127.287 122.820 0.178 0.000 2.599 122 A HA 0.440 4.760 4.320 -0.000 0.000 0.290 122 A C -0.199 177.343 177.584 -0.070 0.000 1.101 122 A CA -0.589 51.374 52.037 -0.123 0.000 0.674 122 A CB 1.295 19.974 19.000 -0.536 0.000 1.277 122 A HN 0.628 nan 8.150 nan 0.000 0.419 123 D N 0.001 120.354 120.400 -0.077 0.000 2.269 123 D HA 0.069 4.709 4.640 -0.000 0.000 0.208 123 D C -0.392 175.887 176.300 -0.035 0.000 0.963 123 D CA 1.729 55.726 54.000 -0.006 0.000 0.864 123 D CB 0.366 41.209 40.800 0.072 0.000 0.936 123 D HN 0.524 nan 8.370 nan 0.000 0.505 124 D N -1.730 118.578 120.400 -0.154 0.000 2.654 124 D HA 0.324 4.964 4.640 -0.000 0.000 0.231 124 D C -1.729 174.358 176.300 -0.354 0.000 1.239 124 D CA -0.565 53.382 54.000 -0.088 0.000 0.790 124 D CB 1.169 41.984 40.800 0.025 0.000 1.480 124 D HN -0.288 nan 8.370 nan 0.000 0.442 125 F N 0.505 120.483 119.950 0.047 0.000 2.588 125 F HA 0.469 4.996 4.527 -0.000 0.000 0.310 125 F C 0.587 176.408 175.800 0.035 0.000 1.082 125 F CA -0.796 57.228 58.000 0.040 0.000 0.929 125 F CB 2.129 41.146 39.000 0.028 0.000 1.254 125 F HN 0.203 nan 8.300 nan 0.000 0.455 126 S N 0.177 116.002 115.700 0.208 0.000 2.632 126 S HA 0.230 4.700 4.470 -0.000 0.000 0.271 126 S C 0.956 175.630 174.600 0.124 0.000 1.260 126 S CA -0.523 57.754 58.200 0.129 0.000 1.010 126 S CB 1.560 64.812 63.200 0.087 0.000 0.965 126 S HN 0.872 nan 8.310 nan 0.000 0.534 127 E N 2.012 122.261 120.200 0.082 0.000 2.097 127 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 127 E C 1.893 178.524 176.600 0.052 0.000 1.000 127 E CA 1.611 58.046 56.400 0.058 0.000 0.804 127 E CB -0.951 28.773 29.700 0.040 0.000 0.740 127 E HN 0.922 nan 8.360 nan 0.000 0.454 128 G N 0.429 109.261 108.800 0.054 0.000 2.408 128 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 128 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 128 G C 1.652 176.588 174.900 0.061 0.000 1.150 128 G CA 0.876 46.005 45.100 0.048 0.000 0.776 128 G HN 0.419 nan 8.290 nan 0.000 0.542 129 A N 0.779 123.655 122.820 0.092 0.000 1.902 129 A HA -0.042 4.277 4.320 -0.000 0.000 0.217 129 A C 2.304 179.953 177.584 0.108 0.000 1.181 129 A CA 1.925 54.039 52.037 0.128 0.000 0.623 129 A CB -0.463 18.663 19.000 0.209 0.000 0.818 129 A HN 0.378 nan 8.150 nan 0.000 0.443 130 R N -0.199 120.348 120.500 0.078 0.000 2.070 130 R HA -0.157 4.182 4.340 -0.000 0.000 0.233 130 R C 2.097 178.387 176.300 -0.017 0.000 1.137 130 R CA 1.761 57.847 56.100 -0.024 0.000 0.945 130 R CB -0.386 29.885 30.300 -0.048 0.000 0.845 130 R HN 0.662 nan 8.270 nan 0.000 0.430 131 E N 0.453 120.656 120.200 0.005 0.000 2.049 131 E HA -0.247 4.103 4.350 -0.000 0.000 0.198 131 E C 2.062 178.667 176.600 0.009 0.000 1.007 131 E CA 1.868 58.270 56.400 0.004 0.000 0.809 131 E CB -0.028 29.679 29.700 0.012 0.000 0.749 131 E HN 0.362 nan 8.360 nan 0.000 0.450 132 K N 0.288 120.701 120.400 0.022 0.000 2.152 132 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 132 K C 2.144 178.761 176.600 0.027 0.000 1.048 132 K CA 1.074 57.377 56.287 0.027 0.000 0.933 132 K CB 0.003 32.526 32.500 0.038 0.000 0.721 132 K HN 0.017 nan 8.250 nan 0.000 0.447 133 V N 1.385 121.313 119.914 0.022 0.000 2.346 133 V HA -0.183 3.937 4.120 -0.000 0.000 0.244 133 V C 1.911 178.007 176.094 0.003 0.000 1.037 133 V CA 1.629 63.940 62.300 0.018 0.000 1.029 133 V CB -0.337 31.488 31.823 0.003 0.000 0.663 133 V HN 0.294 nan 8.190 nan 0.000 0.454 134 E N 0.594 120.783 120.200 -0.018 0.000 2.110 134 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 134 E C 2.244 178.842 176.600 -0.005 0.000 0.988 134 E CA 1.211 57.600 56.400 -0.019 0.000 0.804 134 E CB -0.467 29.214 29.700 -0.032 0.000 0.745 134 E HN 0.624 nan 8.360 nan 0.000 0.458 135 G N 0.602 109.403 108.800 0.000 0.000 2.509 135 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.218 135 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.218 135 G C 1.247 176.153 174.900 0.010 0.000 1.124 135 G CA 0.576 45.679 45.100 0.005 0.000 0.776 135 G HN 0.287 nan 8.290 nan 0.000 0.547 136 A N -0.208 122.623 122.820 0.017 0.000 2.415 136 A HA 0.537 4.856 4.320 -0.000 0.000 0.248 136 A C 1.615 179.217 177.584 0.030 0.000 1.299 136 A CA 0.821 52.873 52.037 0.026 0.000 0.899 136 A CB -0.445 18.581 19.000 0.043 0.000 0.997 136 A HN 1.454 nan 8.150 nan 0.000 0.506 137 G N -1.227 107.585 108.800 0.019 0.000 2.256 137 G HA2 0.121 4.081 3.960 -0.000 0.000 0.272 137 G HA3 0.121 4.081 3.960 -0.000 0.000 0.272 137 G C 0.475 175.390 174.900 0.026 0.000 1.076 137 G CA 0.403 45.514 45.100 0.018 0.000 0.882 137 G HN 1.468 nan 8.290 nan 0.000 0.497 138 G N -1.233 107.579 108.800 0.019 0.000 3.015 138 G HA2 1.002 4.962 3.960 -0.000 0.000 0.281 138 G HA3 1.002 4.962 3.960 -0.000 0.000 0.281 138 G C -0.218 174.675 174.900 -0.010 0.000 1.386 138 G CA 0.422 45.533 45.100 0.020 0.000 0.959 138 G HN 1.676 nan 8.290 nan 0.000 0.522 139 S N -1.965 113.723 115.700 -0.020 0.000 2.599 139 S HA 0.748 5.218 4.470 -0.000 0.000 0.287 139 S C -1.432 173.101 174.600 -0.111 0.000 1.105 139 S CA -0.769 57.395 58.200 -0.060 0.000 0.899 139 S CB 2.069 65.245 63.200 -0.040 0.000 1.100 139 S HN 0.775 nan 8.310 nan 0.000 0.482 140 V N 1.606 121.394 119.914 -0.211 0.000 2.444 140 V HA 0.461 4.581 4.120 -0.000 0.000 0.294 140 V C -0.712 175.201 176.094 -0.302 0.000 1.022 140 V CA -0.412 61.628 62.300 -0.434 0.000 0.850 140 V CB 1.417 32.730 31.823 -0.849 0.000 0.992 140 V HN 0.981 nan 8.190 nan 0.000 0.426 141 E N 4.311 124.435 120.200 -0.127 0.000 2.114 141 E HA 0.357 4.707 4.350 -0.000 0.000 0.266 141 E C -1.014 175.686 176.600 0.166 0.000 0.896 141 E CA -0.851 55.557 56.400 0.013 0.000 0.750 141 E CB 2.153 31.881 29.700 0.046 0.000 1.121 141 E HN 0.385 nan 8.360 nan 0.000 0.413 142 L N 3.368 124.675 121.223 0.140 0.000 2.360 142 L HA 0.140 4.480 4.340 -0.000 0.000 0.276 142 L C 0.147 177.094 176.870 0.129 0.000 1.121 142 L CA 0.405 55.374 54.840 0.215 0.000 0.845 142 L CB 0.926 43.071 42.059 0.144 0.000 1.143 142 L HN 0.448 nan 8.230 nan 0.000 0.452 143 T N 3.426 118.053 114.554 0.121 0.000 2.795 143 T HA -0.005 4.345 4.350 -0.000 0.000 0.314 143 T C 1.014 175.742 174.700 0.046 0.000 1.069 143 T CA -0.328 61.814 62.100 0.071 0.000 1.071 143 T CB 0.333 69.234 68.868 0.055 0.000 0.988 143 T HN 0.581 nan 8.240 nan 0.000 0.543 144 D N 0.158 120.577 120.400 0.032 0.000 2.144 144 D HA -0.083 4.557 4.640 -0.000 0.000 0.199 144 D C 2.068 178.375 176.300 0.012 0.000 0.984 144 D CA 0.792 54.805 54.000 0.020 0.000 0.834 144 D CB -0.001 40.809 40.800 0.017 0.000 0.955 144 D HN 0.378 nan 8.370 nan 0.000 0.465 145 L N 0.769 121.999 121.223 0.012 0.000 2.027 145 L HA -0.058 4.282 4.340 -0.000 0.000 0.206 145 L C 2.309 179.167 176.870 -0.020 0.000 1.074 145 L CA 1.681 56.520 54.840 -0.002 0.000 0.745 145 L CB -0.560 41.503 42.059 0.007 0.000 0.898 145 L HN 0.001 nan 8.230 nan 0.000 0.433 146 G N -0.650 108.147 108.800 -0.005 0.000 2.537 146 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 146 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 146 G C 0.726 175.620 174.900 -0.009 0.000 1.111 146 G CA 0.295 45.388 45.100 -0.012 0.000 0.748 146 G HN 0.540 nan 8.290 nan 0.000 0.564 147 E N 0.362 120.560 120.200 -0.004 0.000 2.467 147 E HA 0.158 4.508 4.350 -0.000 0.000 0.321 147 E C 0.728 177.316 176.600 -0.019 0.000 1.388 147 E CA -0.093 56.305 56.400 -0.004 0.000 1.508 147 E CB 0.108 29.811 29.700 0.003 0.000 1.250 147 E HN 0.598 nan 8.360 nan 0.000 0.500 148 E N 0.411 120.589 120.200 -0.036 0.000 2.364 148 E HA 0.074 4.424 4.350 -0.000 0.000 0.203 148 E C 0.225 176.802 176.600 -0.038 0.000 0.888 148 E CA -0.193 56.178 56.400 -0.048 0.000 0.989 148 E CB 0.469 30.115 29.700 -0.090 0.000 0.985 148 E HN 0.093 nan 8.360 nan 0.000 0.499 149 R N 2.527 123.008 120.500 -0.031 0.000 2.842 149 R HA 0.033 4.373 4.340 -0.000 0.000 0.260 149 R C 0.022 176.317 176.300 -0.009 0.000 1.495 149 R CA 0.630 56.720 56.100 -0.018 0.000 1.024 149 R CB -0.317 29.980 30.300 -0.004 0.000 1.147 149 R HN 0.199 nan 8.270 nan 0.000 0.553 150 Q N 0.000 119.794 119.800 -0.011 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 150 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481