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 1vqo_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 0.000 174.694 174.700 -0.010 0.000 1.109 1 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 2 S N 1.585 117.279 115.700 -0.010 0.000 2.693 2 S HA 0.511 4.981 4.470 -0.000 0.000 0.276 2 S C 1.385 175.975 174.600 -0.016 0.000 1.192 2 S CA -0.824 57.370 58.200 -0.010 0.000 0.994 2 S CB 1.654 64.851 63.200 -0.006 0.000 1.012 2 S HN 0.820 nan 8.310 nan 0.000 0.550 3 K N 0.931 121.322 120.400 -0.016 0.000 2.032 3 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 3 K C 2.038 178.617 176.600 -0.036 0.000 1.048 3 K CA 1.435 57.708 56.287 -0.024 0.000 0.927 3 K CB -0.324 32.167 32.500 -0.015 0.000 0.712 3 K HN 0.636 nan 8.250 nan 0.000 0.441 4 K N 0.587 120.975 120.400 -0.021 0.000 2.044 4 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 4 K C 2.110 178.688 176.600 -0.037 0.000 1.049 4 K CA 1.762 58.038 56.287 -0.018 0.000 0.927 4 K CB -0.122 32.384 32.500 0.010 0.000 0.713 4 K HN -0.043 nan 8.250 nan 0.000 0.443 5 K N 1.208 121.594 120.400 -0.025 0.000 2.360 5 K HA -0.094 4.226 4.320 -0.000 0.000 0.201 5 K C 1.375 177.950 176.600 -0.042 0.000 1.046 5 K CA 1.250 57.522 56.287 -0.024 0.000 0.945 5 K CB 0.092 32.584 32.500 -0.014 0.000 0.750 5 K HN 0.055 nan 8.250 nan 0.000 0.464 6 R N -0.489 119.976 120.500 -0.059 0.000 2.334 6 R HA 0.107 4.447 4.340 -0.000 0.000 0.216 6 R C 1.105 177.335 176.300 -0.116 0.000 0.905 6 R CA -0.006 56.053 56.100 -0.068 0.000 1.064 6 R CB 0.361 30.630 30.300 -0.051 0.000 1.046 6 R HN 0.185 nan 8.270 nan 0.000 0.508 7 Q N 0.496 120.178 119.800 -0.196 0.000 2.311 7 Q HA 0.022 4.362 4.340 -0.000 0.000 0.203 7 Q C 0.417 176.212 176.000 -0.343 0.000 0.954 7 Q CA 0.636 56.198 55.803 -0.402 0.000 0.885 7 Q CB 0.115 28.360 28.738 -0.823 0.000 0.963 7 Q HN 0.067 nan 8.270 nan 0.000 0.471 8 R N 0.642 121.051 120.500 -0.151 0.000 2.446 8 R HA 0.137 4.477 4.340 -0.000 0.000 0.314 8 R C 0.902 177.190 176.300 -0.020 0.000 1.003 8 R CA 1.043 57.128 56.100 -0.026 0.000 1.018 8 R CB -0.166 30.137 30.300 0.004 0.000 0.945 8 R HN 0.488 nan 8.270 nan 0.000 0.419 9 G N 1.172 109.981 108.800 0.015 0.000 2.253 9 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.209 9 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.209 9 G C 0.822 175.728 174.900 0.009 0.000 0.997 9 G CA 0.345 45.451 45.100 0.010 0.000 0.640 9 G HN 0.588 nan 8.290 nan 0.000 0.496 10 S N 0.261 115.960 115.700 -0.002 0.000 2.489 10 S HA 0.183 4.653 4.470 -0.000 0.000 0.228 10 S C 1.620 176.256 174.600 0.060 0.000 0.995 10 S CA 1.461 59.665 58.200 0.006 0.000 0.934 10 S CB 0.215 63.388 63.200 -0.045 0.000 0.771 10 S HN 1.655 nan 8.310 nan 0.000 0.522 11 R N 0.048 120.615 120.500 0.112 0.000 1.193 11 R HA -0.265 4.074 4.340 -0.000 0.000 0.018 11 R C 1.347 177.747 176.300 0.165 0.000 0.960 11 R CA 2.497 58.663 56.100 0.111 0.000 1.987 11 R CB -2.620 27.706 30.300 0.043 0.000 0.132 11 R HN 0.643 nan 8.270 nan 0.000 0.732 12 T N -1.849 112.791 114.554 0.145 0.000 3.129 12 T HA 0.137 4.487 4.350 -0.000 0.000 0.251 12 T C 0.495 175.325 174.700 0.216 0.000 1.117 12 T CA 0.769 62.954 62.100 0.142 0.000 1.034 12 T CB -0.391 68.535 68.868 0.097 0.000 0.968 12 T HN 0.632 nan 8.240 nan 0.000 0.526 13 H N 1.160 120.241 119.070 0.018 0.000 2.655 13 H HA -0.209 4.347 4.556 -0.000 0.000 0.313 13 H C 1.521 176.861 175.328 0.020 0.000 1.141 13 H CA 0.397 56.455 56.048 0.017 0.000 1.138 13 H CB -1.643 28.129 29.762 0.017 0.000 1.446 13 H HN 0.810 nan 8.280 nan 0.000 0.415 14 G N -1.251 107.603 108.800 0.090 0.000 2.168 14 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.263 14 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.263 14 G C 1.171 176.116 174.900 0.075 0.000 0.977 14 G CA 0.526 45.664 45.100 0.063 0.000 0.659 14 G HN 0.823 nan 8.290 nan 0.000 0.533 15 G N -0.394 108.459 108.800 0.088 0.000 2.920 15 G HA2 0.533 4.493 3.960 -0.000 0.000 0.208 15 G HA3 0.533 4.493 3.960 -0.000 0.000 0.208 15 G C 1.556 176.494 174.900 0.064 0.000 1.159 15 G CA 1.508 46.656 45.100 0.080 0.000 0.784 15 G HN 2.063 nan 8.290 nan 0.000 0.535 16 G N -0.134 108.701 108.800 0.058 0.000 2.498 16 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.245 16 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.245 16 G C 0.433 175.364 174.900 0.052 0.000 1.204 16 G CA 0.233 45.363 45.100 0.050 0.000 0.933 16 G HN 1.251 nan 8.290 nan 0.000 0.574 17 S N 0.678 116.406 115.700 0.046 0.000 2.558 17 S HA 0.146 4.616 4.470 -0.000 0.000 0.291 17 S C 1.713 176.355 174.600 0.070 0.000 1.306 17 S CA 0.993 59.233 58.200 0.067 0.000 1.056 17 S CB 0.298 63.526 63.200 0.046 0.000 0.836 17 S HN 1.804 nan 8.310 nan 0.000 0.504 18 H N 3.966 123.022 119.070 -0.023 0.000 2.567 18 H HA 0.132 4.688 4.556 -0.000 0.000 0.276 18 H C 0.789 176.082 175.328 -0.057 0.000 1.016 18 H CA 1.024 57.051 56.048 -0.036 0.000 1.186 18 H CB -0.084 29.663 29.762 -0.024 0.000 1.351 18 H HN 0.697 nan 8.280 nan 0.000 0.605 19 K N 0.019 120.198 120.400 -0.368 0.000 2.374 19 K HA 0.048 4.368 4.320 -0.000 0.000 0.196 19 K C 1.188 177.625 176.600 -0.270 0.000 1.023 19 K CA -0.113 55.932 56.287 -0.403 0.000 1.103 19 K CB 0.500 32.849 32.500 -0.252 0.000 0.848 19 K HN 0.198 nan 8.250 nan 0.000 0.528 20 N N 1.636 120.182 118.700 -0.256 0.000 2.083 20 N HA -0.063 4.677 4.740 -0.000 0.000 0.190 20 N C 0.385 175.412 175.510 -0.805 0.000 1.047 20 N CA 0.977 53.782 53.050 -0.409 0.000 0.845 20 N CB -0.051 38.274 38.487 -0.269 0.000 1.025 20 N HN 0.026 nan 8.380 nan 0.000 0.428 21 R N 1.997 122.139 120.500 -0.597 0.000 2.853 21 R HA 0.143 4.483 4.340 -0.000 0.000 0.238 21 R C 0.675 176.839 176.300 -0.225 0.000 1.538 21 R CA 0.204 56.044 56.100 -0.432 0.000 1.166 21 R CB 0.307 30.515 30.300 -0.154 0.000 1.201 21 R HN 0.249 nan 8.270 nan 0.000 0.606 22 R N -0.015 120.365 120.500 -0.200 0.000 2.328 22 R HA 0.373 4.713 4.340 -0.000 0.000 0.114 22 R C 1.115 177.403 176.300 -0.021 0.000 1.543 22 R CA -0.400 55.643 56.100 -0.096 0.000 1.352 22 R CB -0.183 30.056 30.300 -0.101 0.000 1.142 22 R HN 0.435 nan 8.270 nan 0.000 0.443 23 G N -0.479 108.321 108.800 0.000 0.000 2.582 23 G HA2 0.317 4.277 3.960 -0.000 0.000 0.232 23 G HA3 0.317 4.277 3.960 -0.000 0.000 0.232 23 G C 0.607 175.544 174.900 0.061 0.000 1.458 23 G CA 0.218 45.333 45.100 0.025 0.000 1.062 23 G HN 0.479 nan 8.290 nan 0.000 0.566 24 A N -0.893 121.957 122.820 0.050 0.000 2.121 24 A HA 0.147 4.467 4.320 -0.000 0.000 0.218 24 A C 2.438 180.063 177.584 0.068 0.000 1.154 24 A CA 1.928 53.999 52.037 0.058 0.000 0.679 24 A CB -0.868 18.158 19.000 0.043 0.000 0.795 24 A HN 0.951 nan 8.150 nan 0.000 0.458 25 G N -1.088 107.749 108.800 0.062 0.000 2.450 25 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.220 25 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.220 25 G C 1.418 176.378 174.900 0.100 0.000 1.130 25 G CA 1.297 46.430 45.100 0.056 0.000 0.760 25 G HN 0.727 nan 8.290 nan 0.000 0.557 26 H N 0.613 119.684 119.070 0.001 0.000 2.545 26 H HA 0.144 4.700 4.556 -0.000 0.000 0.282 26 H C 2.120 177.459 175.328 0.019 0.000 1.020 26 H CA 0.765 56.815 56.048 0.004 0.000 1.243 26 H CB 0.109 29.869 29.762 -0.004 0.000 1.377 26 H HN 0.330 nan 8.280 nan 0.000 0.581 27 R N -1.374 119.135 120.500 0.016 0.000 2.508 27 R HA 0.230 4.570 4.340 -0.000 0.000 0.300 27 R C 0.862 177.191 176.300 0.048 0.000 0.970 27 R CA 0.380 56.466 56.100 -0.024 0.000 1.102 27 R CB 0.760 31.061 30.300 0.002 0.000 1.246 27 R HN 0.308 nan 8.270 nan 0.000 0.539 28 G N 1.276 110.123 108.800 0.077 0.000 2.179 28 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.257 28 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.257 28 G C 0.397 175.426 174.900 0.214 0.000 1.010 28 G CA 0.286 45.483 45.100 0.161 0.000 0.736 28 G HN 0.780 nan 8.290 nan 0.000 0.513 29 G N -2.046 106.822 108.800 0.113 0.000 2.515 29 G HA2 0.279 4.239 3.960 -0.000 0.000 0.686 29 G HA3 0.279 4.239 3.960 -0.000 0.000 0.686 29 G C -0.405 174.536 174.900 0.068 0.000 1.274 29 G CA -0.157 45.001 45.100 0.097 0.000 0.874 29 G HN 0.828 nan 8.290 nan 0.000 0.631 30 R N 0.472 121.002 120.500 0.050 0.000 2.490 30 R HA 0.588 4.928 4.340 -0.000 0.000 0.278 30 R C 1.407 177.727 176.300 0.034 0.000 1.069 30 R CA 0.764 56.887 56.100 0.038 0.000 1.080 30 R CB 1.014 31.332 30.300 0.030 0.000 1.030 30 R HN 2.311 nan 8.270 nan 0.000 0.491 31 G N 2.157 110.975 108.800 0.030 0.000 2.574 31 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.286 31 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.286 31 G C -0.188 174.737 174.900 0.041 0.000 1.212 31 G CA 0.276 45.395 45.100 0.031 0.000 0.979 31 G HN 0.687 nan 8.290 nan 0.000 0.557 32 D N 2.478 122.905 120.400 0.046 0.000 2.676 32 D HA 0.466 5.106 4.640 -0.000 0.000 0.239 32 D C 1.186 177.478 176.300 -0.014 0.000 1.213 32 D CA 0.806 54.842 54.000 0.060 0.000 0.835 32 D CB -0.361 40.503 40.800 0.107 0.000 1.009 32 D HN 0.831 nan 8.370 nan 0.000 0.479 33 A N -0.453 122.367 122.820 -0.001 0.000 2.511 33 A HA 0.423 4.743 4.320 -0.000 0.000 0.242 33 A C 1.581 179.094 177.584 -0.118 0.000 1.069 33 A CA 0.637 52.669 52.037 -0.008 0.000 0.763 33 A CB 0.214 19.252 19.000 0.063 0.000 1.001 33 A HN 0.415 nan 8.150 nan 0.000 0.498 34 G N 2.146 110.849 108.800 -0.163 0.000 2.162 34 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 34 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 34 G C 0.816 175.469 174.900 -0.413 0.000 0.976 34 G CA 0.961 45.801 45.100 -0.433 0.000 0.655 34 G HN 1.572 nan 8.290 nan 0.000 0.533 35 R N 0.881 121.143 120.500 -0.396 0.000 2.355 35 R HA 0.046 4.386 4.340 -0.000 0.000 0.219 35 R C 1.511 177.584 176.300 -0.378 0.000 1.107 35 R CA 2.119 57.803 56.100 -0.693 0.000 1.021 35 R CB -0.321 29.371 30.300 -1.013 0.000 0.852 35 R HN 0.494 nan 8.270 nan 0.000 0.475 36 D N -1.863 118.418 120.400 -0.198 0.000 2.500 36 D HA 0.107 4.747 4.640 -0.000 0.000 0.217 36 D C 0.472 176.752 176.300 -0.033 0.000 1.159 36 D CA -0.181 53.766 54.000 -0.088 0.000 0.828 36 D CB 0.332 41.082 40.800 -0.083 0.000 1.039 36 D HN -0.015 nan 8.370 nan 0.000 0.512 37 K N 0.483 120.868 120.400 -0.025 0.000 4.650 37 K HA 0.130 4.450 4.320 -0.000 0.000 0.256 37 K C 1.946 178.639 176.600 0.155 0.000 1.139 37 K CA 0.209 56.540 56.287 0.074 0.000 1.927 37 K CB -1.006 31.585 32.500 0.151 0.000 2.928 37 K HN 0.089 nan 8.250 nan 0.000 0.661 38 H N 1.528 120.651 119.070 0.087 0.000 2.456 38 H HA 0.064 4.620 4.556 -0.000 0.000 0.296 38 H C -0.133 175.246 175.328 0.086 0.000 1.079 38 H CA 1.078 57.185 56.048 0.100 0.000 1.322 38 H CB 0.081 29.882 29.762 0.065 0.000 1.388 38 H HN 0.347 nan 8.280 nan 0.000 0.538 39 E N 0.840 120.891 120.200 -0.248 0.000 2.815 39 E HA 0.101 4.451 4.350 -0.000 0.000 0.211 39 E C 0.458 176.972 176.600 -0.144 0.000 1.004 39 E CA -0.476 55.838 56.400 -0.143 0.000 1.173 39 E CB -0.069 29.538 29.700 -0.154 0.000 1.163 39 E HN 0.453 nan 8.360 nan 0.000 0.449 40 F N 0.225 120.044 119.950 -0.218 0.000 2.269 40 F HA -0.067 4.460 4.527 -0.000 0.000 0.301 40 F C 1.027 176.774 175.800 -0.087 0.000 1.082 40 F CA 0.374 58.245 58.000 -0.216 0.000 1.360 40 F CB -0.630 38.210 39.000 -0.267 0.000 1.041 40 F HN 0.015 nan 8.300 nan 0.000 0.512 41 H N 2.625 121.190 119.070 -0.843 0.000 3.094 41 H HA -0.040 4.516 4.556 -0.000 0.000 0.320 41 H C 0.570 175.824 175.328 -0.124 0.000 1.000 41 H CA 0.881 56.601 56.048 -0.546 0.000 1.413 41 H CB -0.388 29.037 29.762 -0.563 0.000 1.405 41 H HN 0.505 nan 8.280 nan 0.000 0.586 42 N N 0.512 119.256 118.700 0.073 0.000 2.753 42 N HA -0.227 4.513 4.740 -0.000 0.000 0.251 42 N C -0.651 174.859 175.510 -0.000 0.000 1.097 42 N CA 0.361 53.430 53.050 0.031 0.000 0.786 42 N CB -1.070 37.404 38.487 -0.022 0.000 1.137 42 N HN 0.642 nan 8.380 nan 0.000 0.566 43 H N 0.675 119.759 119.070 0.023 0.000 2.472 43 H HA 0.257 4.813 4.556 -0.000 0.000 0.335 43 H C 0.081 175.427 175.328 0.031 0.000 1.136 43 H CA -0.465 55.594 56.048 0.018 0.000 1.264 43 H CB 0.820 30.593 29.762 0.018 0.000 1.486 43 H HN -0.002 nan 8.280 nan 0.000 0.517 44 E N 3.636 123.918 120.200 0.136 0.000 2.415 44 E HA 0.027 4.377 4.350 -0.000 0.000 0.262 44 E C -2.025 174.639 176.600 0.107 0.000 1.038 44 E CA -1.269 55.185 56.400 0.091 0.000 0.921 44 E CB 0.231 29.967 29.700 0.061 0.000 0.950 44 E HN 0.519 nan 8.360 nan 0.000 0.438 45 P HA 0.150 nan 4.420 nan 0.000 0.274 45 P C -0.047 177.274 177.300 0.034 0.000 1.237 45 P CA -0.272 62.859 63.100 0.051 0.000 0.793 45 P CB 0.730 32.451 31.700 0.036 0.000 0.977 46 L N 0.627 121.859 121.223 0.015 0.000 2.464 46 L HA 0.556 4.896 4.340 -0.000 0.000 0.264 46 L C 1.270 178.144 176.870 0.006 0.000 1.199 46 L CA 0.695 55.539 54.840 0.006 0.000 0.818 46 L CB -0.379 41.673 42.059 -0.011 0.000 1.102 46 L HN 0.827 nan 8.230 nan 0.000 0.473 47 G N 0.883 109.688 108.800 0.007 0.000 2.392 47 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.677 47 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.677 47 G C -1.476 173.431 174.900 0.013 0.000 1.334 47 G CA -0.953 44.152 45.100 0.008 0.000 0.961 47 G HN 0.471 nan 8.290 nan 0.000 0.616 48 K N -0.502 119.908 120.400 0.015 0.000 2.123 48 K HA 0.808 5.128 4.320 -0.000 0.000 0.248 48 K C -0.281 176.335 176.600 0.025 0.000 0.969 48 K CA -0.611 55.689 56.287 0.021 0.000 0.882 48 K CB 1.929 34.444 32.500 0.025 0.000 1.080 48 K HN 0.685 nan 8.250 nan 0.000 0.441 49 S N 0.277 115.996 115.700 0.031 0.000 2.562 49 S HA 0.571 5.041 4.470 -0.000 0.000 0.274 49 S C -0.430 174.198 174.600 0.046 0.000 1.160 49 S CA 0.275 58.496 58.200 0.035 0.000 0.933 49 S CB 0.966 64.179 63.200 0.022 0.000 1.100 49 S HN 0.992 nan 8.310 nan 0.000 0.468 50 G N 3.169 112.016 108.800 0.079 0.000 2.645 50 G HA2 0.005 3.965 3.960 -0.000 0.000 0.246 50 G HA3 0.005 3.965 3.960 -0.000 0.000 0.246 50 G C -0.598 174.426 174.900 0.206 0.000 1.322 50 G CA 0.544 45.718 45.100 0.124 0.000 0.898 50 G HN 2.006 nan 8.290 nan 0.000 0.573 51 F N -2.221 117.731 119.950 0.003 0.000 2.745 51 F HA 0.887 5.413 4.527 -0.000 0.000 0.316 51 F C -0.769 175.033 175.800 0.003 0.000 1.155 51 F CA -1.380 56.621 58.000 0.003 0.000 0.937 51 F CB 1.241 40.242 39.000 0.003 0.000 1.361 51 F HN 0.634 nan 8.300 nan 0.000 0.472 52 K N 1.516 121.859 120.400 -0.095 0.000 2.371 52 K HA 0.557 4.877 4.320 -0.000 0.000 0.251 52 K C -1.127 175.494 176.600 0.036 0.000 0.934 52 K CA -1.047 55.114 56.287 -0.211 0.000 0.798 52 K CB 2.805 35.261 32.500 -0.073 0.000 1.204 52 K HN 0.620 nan 8.250 nan 0.000 0.427 53 R N 1.865 122.346 120.500 -0.032 0.000 2.500 53 R HA 0.304 4.644 4.340 -0.000 0.000 0.277 53 R C -2.217 174.121 176.300 0.064 0.000 1.026 53 R CA -1.861 54.316 56.100 0.127 0.000 1.058 53 R CB 0.348 30.712 30.300 0.107 0.000 1.078 53 R HN 0.406 nan 8.270 nan 0.000 0.509 54 P HA -0.047 nan 4.420 nan 0.000 0.268 54 P C -0.365 176.950 177.300 0.025 0.000 1.204 54 P CA 0.208 63.334 63.100 0.043 0.000 0.768 54 P CB 0.678 32.404 31.700 0.043 0.000 0.842 55 Q N 2.201 122.009 119.800 0.013 0.000 2.248 55 Q HA -0.192 4.148 4.340 -0.000 0.000 0.208 55 Q C 1.446 177.450 176.000 0.007 0.000 0.984 55 Q CA 1.547 57.352 55.803 0.004 0.000 0.875 55 Q CB -0.284 28.453 28.738 -0.002 0.000 0.910 55 Q HN 0.617 nan 8.270 nan 0.000 0.433 56 K N -0.504 119.903 120.400 0.012 0.000 2.437 56 K HA 0.134 4.454 4.320 -0.000 0.000 0.198 56 K C 0.613 177.225 176.600 0.019 0.000 1.024 56 K CA 0.166 56.461 56.287 0.013 0.000 1.148 56 K CB 0.746 33.253 32.500 0.012 0.000 0.860 56 K HN -0.062 nan 8.250 nan 0.000 0.515 57 V N 0.898 120.827 119.914 0.024 0.000 3.253 57 V HA 0.102 4.222 4.120 -0.000 0.000 0.320 57 V C -0.220 175.894 176.094 0.032 0.000 1.442 57 V CA -0.285 62.034 62.300 0.031 0.000 1.097 57 V CB 0.098 31.945 31.823 0.040 0.000 1.008 57 V HN 0.297 nan 8.190 nan 0.000 0.463 58 Q N 0.811 120.624 119.800 0.022 0.000 2.282 58 Q HA 0.532 4.872 4.340 -0.000 0.000 0.260 58 Q C -0.630 175.378 176.000 0.014 0.000 0.964 58 Q CA -0.228 55.584 55.803 0.015 0.000 0.880 58 Q CB 2.281 31.017 28.738 -0.003 0.000 1.286 58 Q HN 0.483 nan 8.270 nan 0.000 0.445 59 E N 1.471 121.684 120.200 0.023 0.000 2.204 59 E HA 0.219 4.569 4.350 -0.000 0.000 0.276 59 E C -0.998 175.573 176.600 -0.049 0.000 0.974 59 E CA -0.450 55.962 56.400 0.020 0.000 0.815 59 E CB 1.631 31.400 29.700 0.116 0.000 1.119 59 E HN 0.380 nan 8.360 nan 0.000 0.393 60 E N 2.200 122.328 120.200 -0.120 0.000 2.207 60 E HA 0.420 4.770 4.350 -0.000 0.000 0.250 60 E C -1.378 175.016 176.600 -0.344 0.000 0.890 60 E CA -0.658 55.637 56.400 -0.175 0.000 0.749 60 E CB 0.976 30.605 29.700 -0.119 0.000 1.193 60 E HN 0.582 nan 8.360 nan 0.000 0.423 61 A N 3.101 125.626 122.820 -0.491 0.000 2.371 61 A HA 0.605 4.925 4.320 -0.000 0.000 0.257 61 A C -0.025 177.327 177.584 -0.387 0.000 1.089 61 A CA 0.032 51.597 52.037 -0.787 0.000 0.794 61 A CB 0.845 19.367 19.000 -0.795 0.000 1.029 61 A HN 0.649 nan 8.150 nan 0.000 0.488 62 A N 2.284 124.907 122.820 -0.329 0.000 2.253 62 A HA 0.611 4.931 4.320 -0.000 0.000 0.316 62 A C 0.577 178.082 177.584 -0.131 0.000 1.327 62 A CA 0.155 52.087 52.037 -0.174 0.000 0.917 62 A CB -0.292 18.630 19.000 -0.130 0.000 1.162 62 A HN 1.368 nan 8.150 nan 0.000 0.535 63 T N 0.108 114.602 114.554 -0.100 0.000 2.936 63 T HA 0.792 5.142 4.350 -0.000 0.000 0.282 63 T C -0.211 174.456 174.700 -0.055 0.000 1.003 63 T CA -0.731 61.327 62.100 -0.071 0.000 1.005 63 T CB 1.287 70.122 68.868 -0.054 0.000 1.097 63 T HN 0.944 nan 8.240 nan 0.000 0.532 64 I N 0.232 120.775 120.570 -0.045 0.000 2.753 64 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 64 I C -1.791 174.316 176.117 -0.018 0.000 1.425 64 I CA -0.787 60.494 61.300 -0.032 0.000 1.039 64 I CB 2.119 40.098 38.000 -0.034 0.000 1.349 64 I HN 0.704 nan 8.210 nan 0.000 0.430 65 D N 6.013 126.408 120.400 -0.008 0.000 2.225 65 D HA 0.201 4.841 4.640 -0.000 0.000 0.249 65 D C 1.389 177.697 176.300 0.014 0.000 1.052 65 D CA -0.186 53.817 54.000 0.006 0.000 0.909 65 D CB 2.445 43.247 40.800 0.003 0.000 1.186 65 D HN 0.475 nan 8.370 nan 0.000 0.431 66 V N 1.954 121.886 119.914 0.031 0.000 2.370 66 V HA -0.316 3.803 4.120 -0.000 0.000 0.252 66 V C 2.322 178.428 176.094 0.021 0.000 1.068 66 V CA 1.948 64.272 62.300 0.039 0.000 1.061 66 V CB -0.786 31.067 31.823 0.050 0.000 0.656 66 V HN 0.631 nan 8.190 nan 0.000 0.455 67 R N 0.860 121.367 120.500 0.011 0.000 2.103 67 R HA -0.282 4.058 4.340 -0.000 0.000 0.242 67 R C 2.450 178.750 176.300 -0.000 0.000 1.142 67 R CA 2.384 58.485 56.100 0.002 0.000 0.960 67 R CB -0.520 29.779 30.300 -0.002 0.000 0.858 67 R HN 0.784 nan 8.270 nan 0.000 0.439 68 E N 0.289 120.488 120.200 -0.002 0.000 2.031 68 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 68 E C 2.078 178.673 176.600 -0.009 0.000 0.994 68 E CA 1.637 58.033 56.400 -0.007 0.000 0.800 68 E CB -0.105 29.589 29.700 -0.010 0.000 0.752 68 E HN 0.464 nan 8.360 nan 0.000 0.447 69 I N 1.021 121.589 120.570 -0.004 0.000 2.099 69 I HA -0.290 3.880 4.170 -0.000 0.000 0.239 69 I C 2.386 178.493 176.117 -0.016 0.000 1.066 69 I CA 1.815 63.110 61.300 -0.009 0.000 1.324 69 I CB -0.417 37.590 38.000 0.013 0.000 1.037 69 I HN 0.196 nan 8.210 nan 0.000 0.401 70 D N 0.787 121.194 120.400 0.013 0.000 2.158 70 D HA -0.229 4.410 4.640 -0.000 0.000 0.197 70 D C 1.990 178.324 176.300 0.057 0.000 0.995 70 D CA 1.381 55.413 54.000 0.053 0.000 0.846 70 D CB 0.033 40.856 40.800 0.038 0.000 0.941 70 D HN 0.348 nan 8.370 nan 0.000 0.456 71 E N -0.787 119.423 120.200 0.017 0.000 2.418 71 E HA -0.051 4.299 4.350 -0.000 0.000 0.197 71 E C 0.590 177.185 176.600 -0.009 0.000 1.026 71 E CA 0.417 56.826 56.400 0.015 0.000 0.862 71 E CB 0.075 29.776 29.700 0.001 0.000 0.799 71 E HN 0.374 nan 8.360 nan 0.000 0.518 72 N N 0.395 119.070 118.700 -0.043 0.000 2.235 72 N HA 0.011 4.751 4.740 -0.000 0.000 0.231 72 N C 1.567 176.986 175.510 -0.153 0.000 1.177 72 N CA 0.207 53.213 53.050 -0.073 0.000 0.874 72 N CB 1.069 39.524 38.487 -0.053 0.000 1.097 72 N HN 0.032 nan 8.380 nan 0.000 0.518 73 V N 0.154 119.915 119.914 -0.254 0.000 2.215 73 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 73 V C 2.682 178.457 176.094 -0.532 0.000 1.054 73 V CA 2.597 64.554 62.300 -0.572 0.000 1.012 73 V CB -1.944 29.266 31.823 -1.022 0.000 0.639 73 V HN 0.325 nan 8.190 nan 0.000 0.448 74 T N 0.259 114.578 114.554 -0.392 0.000 2.720 74 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 74 T C 1.950 176.608 174.700 -0.069 0.000 1.037 74 T CA 2.234 64.253 62.100 -0.136 0.000 1.144 74 T CB -0.988 67.852 68.868 -0.047 0.000 0.864 74 T HN 0.522 nan 8.240 nan 0.000 0.444 75 L N 0.290 121.465 121.223 -0.079 0.000 2.079 75 L HA 0.083 4.423 4.340 -0.000 0.000 0.210 75 L C 2.028 178.875 176.870 -0.040 0.000 1.081 75 L CA 1.041 55.855 54.840 -0.044 0.000 0.752 75 L CB -0.954 41.081 42.059 -0.041 0.000 0.896 75 L HN 0.261 nan 8.230 nan 0.000 0.433 76 L N 1.010 122.191 121.223 -0.069 0.000 2.912 76 L HA 0.083 4.423 4.340 -0.000 0.000 0.246 76 L C 2.058 178.923 176.870 -0.008 0.000 1.371 76 L CA -0.455 54.357 54.840 -0.046 0.000 1.196 76 L CB -0.311 41.705 42.059 -0.072 0.000 1.596 76 L HN 0.155 nan 8.230 nan 0.000 0.429 77 A N 0.636 123.464 122.820 0.013 0.000 1.978 77 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 77 A C 2.168 179.780 177.584 0.047 0.000 1.170 77 A CA 1.458 53.525 52.037 0.050 0.000 0.636 77 A CB -0.184 18.839 19.000 0.039 0.000 0.810 77 A HN 0.531 nan 8.150 nan 0.000 0.448 78 A N -0.200 122.636 122.820 0.028 0.000 2.223 78 A HA 0.302 4.622 4.320 -0.000 0.000 0.222 78 A C -0.359 177.244 177.584 0.032 0.000 1.317 78 A CA 0.243 52.295 52.037 0.025 0.000 0.985 78 A CB -0.338 18.671 19.000 0.015 0.000 0.858 78 A HN 0.406 nan 8.150 nan 0.000 0.496 79 D N -0.085 120.344 120.400 0.050 0.000 2.927 79 D HA 0.215 4.855 4.640 -0.000 0.000 0.219 79 D C -1.420 174.940 176.300 0.099 0.000 1.248 79 D CA -0.518 53.518 54.000 0.060 0.000 0.861 79 D CB 0.955 41.783 40.800 0.047 0.000 1.677 79 D HN 0.121 nan 8.370 nan 0.000 0.511 80 D N 0.117 120.567 120.400 0.082 0.000 3.302 80 D HA -0.045 4.595 4.640 -0.000 0.000 0.169 80 D C -0.399 175.973 176.300 0.121 0.000 1.008 80 D CA 1.124 55.173 54.000 0.082 0.000 0.662 80 D CB 0.492 41.334 40.800 0.070 0.000 1.090 80 D HN -0.047 nan 8.370 nan 0.000 0.500 81 V N 1.574 121.506 119.914 0.030 0.000 2.445 81 V HA 0.620 4.740 4.120 -0.000 0.000 0.283 81 V C 0.456 176.468 176.094 -0.136 0.000 1.014 81 V CA -0.500 61.738 62.300 -0.103 0.000 0.852 81 V CB 1.179 32.921 31.823 -0.135 0.000 1.021 81 V HN 0.744 nan 8.190 nan 0.000 0.435 82 A N 3.995 126.731 122.820 -0.141 0.000 3.068 82 A HA 0.809 5.129 4.320 -0.000 0.000 0.229 82 A C 0.567 178.070 177.584 -0.134 0.000 1.561 82 A CA -0.384 51.593 52.037 -0.100 0.000 0.876 82 A CB 0.271 19.246 19.000 -0.042 0.000 1.700 82 A HN 0.877 nan 8.150 nan 0.000 0.535 90 R N 1.437 122.065 120.500 0.213 0.000 2.387 90 R HA 0.841 5.181 4.340 -0.000 0.000 0.314 90 R C -2.129 174.246 176.300 0.125 0.000 0.958 90 R CA -0.626 55.553 56.100 0.131 0.000 0.846 90 R CB 1.874 32.222 30.300 0.080 0.000 1.147 90 R HN 0.670 nan 8.270 nan 0.000 0.447 91 V N 4.160 124.137 119.914 0.106 0.000 2.733 91 V HA 0.258 4.378 4.120 -0.000 0.000 0.306 91 V C -1.501 174.640 176.094 0.078 0.000 1.084 91 V CA -0.811 61.538 62.300 0.081 0.000 0.905 91 V CB 2.022 33.883 31.823 0.062 0.000 1.010 91 V HN 0.842 nan 8.190 nan 0.000 0.424 92 D N 5.010 125.447 120.400 0.061 0.000 2.380 92 D HA 0.221 4.861 4.640 -0.000 0.000 0.230 92 D C 1.156 177.480 176.300 0.039 0.000 1.154 92 D CA 0.065 54.099 54.000 0.057 0.000 0.859 92 D CB 1.858 42.685 40.800 0.045 0.000 1.045 92 D HN 0.407 nan 8.370 nan 0.000 0.495 93 V N 5.377 125.314 119.914 0.038 0.000 2.453 93 V HA -0.283 3.837 4.120 -0.000 0.000 0.252 93 V C 2.461 178.552 176.094 -0.005 0.000 1.068 93 V CA 1.659 63.964 62.300 0.008 0.000 1.070 93 V CB -0.489 31.320 31.823 -0.023 0.000 0.664 93 V HN 0.561 nan 8.190 nan 0.000 0.461 94 R N 0.245 120.745 120.500 0.000 0.000 2.127 94 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 94 R C 1.519 177.819 176.300 0.000 0.000 1.134 94 R CA 1.509 57.608 56.100 -0.001 0.000 0.975 94 R CB -0.304 30.002 30.300 0.009 0.000 0.865 94 R HN 0.588 nan 8.270 nan 0.000 0.447 95 D N -0.331 120.073 120.400 0.006 0.000 2.328 95 D HA 0.016 4.656 4.640 -0.000 0.000 0.221 95 D C 1.089 177.389 176.300 0.000 0.000 1.072 95 D CA 0.438 54.441 54.000 0.005 0.000 0.850 95 D CB 0.786 41.593 40.800 0.012 0.000 0.922 95 D HN 0.083 nan 8.370 nan 0.000 0.516 96 V N -0.262 119.650 119.914 -0.004 0.000 2.996 96 V HA 0.016 4.136 4.120 -0.000 0.000 0.235 96 V C 1.007 177.091 176.094 -0.015 0.000 1.205 96 V CA 0.127 62.422 62.300 -0.009 0.000 1.225 96 V CB 0.716 32.534 31.823 -0.008 0.000 0.995 96 V HN -0.106 nan 8.190 nan 0.000 0.484 97 V N 2.689 122.591 119.914 -0.020 0.000 2.485 97 V HA 0.056 4.176 4.120 -0.000 0.000 0.287 97 V C 0.540 176.618 176.094 -0.026 0.000 1.022 97 V CA 0.022 62.306 62.300 -0.027 0.000 1.067 97 V CB -0.102 31.698 31.823 -0.037 0.000 0.967 97 V HN 0.498 nan 8.190 nan 0.000 0.479 98 E N 3.462 123.646 120.200 -0.026 0.000 2.391 98 E HA 0.189 4.539 4.350 -0.000 0.000 0.255 98 E C 0.601 177.182 176.600 -0.031 0.000 1.187 98 E CA -0.104 56.281 56.400 -0.024 0.000 0.941 98 E CB 0.228 29.914 29.700 -0.023 0.000 1.010 98 E HN 0.775 nan 8.360 nan 0.000 0.458 99 E N -1.116 119.066 120.200 -0.029 0.000 3.370 99 E HA -0.333 4.017 4.350 -0.000 0.000 0.291 99 E C 0.736 177.311 176.600 -0.041 0.000 0.916 99 E CA 0.491 56.870 56.400 -0.035 0.000 0.981 99 E CB -1.498 28.177 29.700 -0.041 0.000 1.498 99 E HN 0.571 nan 8.360 nan 0.000 0.452 100 A N 0.409 123.209 122.820 -0.034 0.000 2.121 100 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 100 A C 1.713 179.281 177.584 -0.027 0.000 1.154 100 A CA 1.583 53.600 52.037 -0.034 0.000 0.679 100 A CB 0.030 19.015 19.000 -0.024 0.000 0.795 100 A HN 0.296 nan 8.150 nan 0.000 0.458 101 D N 0.981 121.368 120.400 -0.023 0.000 2.113 101 D HA -0.117 4.523 4.640 -0.000 0.000 0.206 101 D C 0.588 176.875 176.300 -0.021 0.000 0.979 101 D CA 1.370 55.360 54.000 -0.017 0.000 0.862 101 D CB -0.654 40.139 40.800 -0.013 0.000 1.013 101 D HN 0.630 nan 8.370 nan 0.000 0.455 102 D N 1.114 121.498 120.400 -0.026 0.000 2.403 102 D HA 0.133 4.773 4.640 -0.000 0.000 0.260 102 D C 0.043 176.316 176.300 -0.045 0.000 1.243 102 D CA 0.061 54.043 54.000 -0.030 0.000 0.918 102 D CB -0.196 40.587 40.800 -0.029 0.000 0.939 102 D HN -0.012 nan 8.370 nan 0.000 0.507 103 A N -0.006 122.782 122.820 -0.052 0.000 2.380 103 A HA 0.325 4.645 4.320 -0.000 0.000 0.315 103 A C 0.473 178.018 177.584 -0.066 0.000 1.101 103 A CA -0.764 51.220 52.037 -0.088 0.000 0.771 103 A CB 1.621 20.550 19.000 -0.118 0.000 1.287 103 A HN -0.124 nan 8.150 nan 0.000 0.436 104 D N -0.610 119.735 120.400 -0.093 0.000 2.323 104 D HA 0.140 4.779 4.640 -0.000 0.000 0.209 104 D C -0.513 175.873 176.300 0.144 0.000 0.973 104 D CA 1.924 55.935 54.000 0.018 0.000 0.874 104 D CB 0.082 40.919 40.800 0.063 0.000 0.930 104 D HN 0.588 nan 8.370 nan 0.000 0.521 105 Y N -3.254 117.030 120.300 -0.027 0.000 2.687 105 Y HA 0.381 4.931 4.550 -0.000 0.000 0.338 105 Y C -1.739 174.128 175.900 -0.055 0.000 1.189 105 Y CA -1.381 56.697 58.100 -0.037 0.000 1.097 105 Y CB 0.588 39.028 38.460 -0.034 0.000 1.342 105 Y HN -0.366 nan 8.280 nan 0.000 0.461 106 V N 2.740 122.757 119.914 0.172 0.000 2.398 106 V HA 0.541 4.661 4.120 -0.000 0.000 0.286 106 V C -0.415 175.708 176.094 0.048 0.000 1.026 106 V CA -0.766 61.553 62.300 0.033 0.000 0.868 106 V CB 1.311 33.120 31.823 -0.024 0.000 0.982 106 V HN 0.747 nan 8.190 nan 0.000 0.443 107 K N 3.644 124.038 120.400 -0.009 0.000 2.345 107 K HA 0.702 5.022 4.320 -0.000 0.000 0.255 107 K C -1.480 175.028 176.600 -0.153 0.000 0.934 107 K CA -0.574 55.674 56.287 -0.065 0.000 0.801 107 K CB 2.189 34.749 32.500 0.100 0.000 1.137 107 K HN 0.470 nan 8.250 nan 0.000 0.424 108 V N 5.933 125.671 119.914 -0.294 0.000 2.407 108 V HA 0.322 4.442 4.120 -0.000 0.000 0.278 108 V C 0.039 176.118 176.094 -0.026 0.000 1.037 108 V CA -0.696 61.502 62.300 -0.170 0.000 0.900 108 V CB 0.983 32.682 31.823 -0.206 0.000 0.983 108 V HN 0.686 nan 8.190 nan 0.000 0.459 109 L N 3.516 124.742 121.223 0.005 0.000 2.352 109 L HA 0.629 4.969 4.340 -0.000 0.000 0.269 109 L C 1.168 178.067 176.870 0.049 0.000 1.034 109 L CA -0.495 54.364 54.840 0.031 0.000 0.806 109 L CB 1.357 43.424 42.059 0.013 0.000 1.244 109 L HN 0.732 nan 8.230 nan 0.000 0.447 110 G N 0.994 109.825 108.800 0.052 0.000 4.084 110 G HA2 0.457 4.417 3.960 -0.000 0.000 0.293 110 G HA3 0.457 4.417 3.960 -0.000 0.000 0.293 110 G C 0.097 175.015 174.900 0.030 0.000 1.303 110 G CA -0.097 45.032 45.100 0.049 0.000 1.289 110 G HN 0.619 nan 8.290 nan 0.000 0.609 111 A N 0.364 123.197 122.820 0.022 0.000 2.289 111 A HA 0.859 5.179 4.320 -0.000 0.000 0.298 111 A C 0.982 178.571 177.584 0.009 0.000 1.208 111 A CA 0.447 52.491 52.037 0.012 0.000 0.845 111 A CB 0.334 19.338 19.000 0.007 0.000 1.125 111 A HN 1.871 nan 8.150 nan 0.000 0.517 112 G N 1.768 110.571 108.800 0.005 0.000 2.472 112 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.205 112 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.205 112 G C -0.548 174.350 174.900 -0.003 0.000 1.270 112 G CA -0.159 44.940 45.100 -0.001 0.000 0.974 112 G HN 0.973 nan 8.290 nan 0.000 0.542 113 Q N -1.580 118.213 119.800 -0.012 0.000 2.306 113 Q HA 0.715 5.055 4.340 -0.000 0.000 0.269 113 Q C -0.748 175.233 176.000 -0.031 0.000 1.053 113 Q CA -0.958 54.831 55.803 -0.023 0.000 0.879 113 Q CB 2.767 31.483 28.738 -0.036 0.000 1.344 113 Q HN 0.754 nan 8.270 nan 0.000 0.464 114 V N 1.583 121.471 119.914 -0.043 0.000 2.439 114 V HA 0.315 4.435 4.120 -0.000 0.000 0.277 114 V C -0.341 175.684 176.094 -0.115 0.000 1.008 114 V CA -0.597 61.673 62.300 -0.051 0.000 0.846 114 V CB 1.063 32.887 31.823 0.001 0.000 1.031 114 V HN 0.681 nan 8.190 nan 0.000 0.441 115 R N 2.758 123.090 120.500 -0.280 0.000 2.752 115 R HA 0.377 4.717 4.340 -0.000 0.000 0.279 115 R C -0.242 175.684 176.300 -0.623 0.000 1.212 115 R CA -0.068 55.784 56.100 -0.413 0.000 1.169 115 R CB -0.006 30.026 30.300 -0.447 0.000 1.286 115 R HN 0.698 nan 8.270 nan 0.000 0.564 116 H N 0.022 119.128 119.070 0.059 0.000 3.037 116 H HA 0.102 4.658 4.556 -0.000 0.000 0.355 116 H C -0.720 174.672 175.328 0.106 0.000 1.263 116 H CA -1.139 54.975 56.048 0.110 0.000 1.129 116 H CB 1.160 31.016 29.762 0.156 0.000 1.861 116 H HN 0.196 nan 8.280 nan 0.000 0.546 117 E N 2.431 122.788 120.200 0.261 0.000 2.223 117 E HA 0.518 4.868 4.350 -0.000 0.000 0.282 117 E C -0.657 176.062 176.600 0.199 0.000 1.046 117 E CA -0.424 56.072 56.400 0.162 0.000 0.857 117 E CB 1.015 30.777 29.700 0.103 0.000 1.055 117 E HN 0.263 nan 8.360 nan 0.000 0.409 118 L N 2.508 123.820 121.223 0.148 0.000 2.370 118 L HA 0.440 4.780 4.340 -0.000 0.000 0.266 118 L C -0.430 176.498 176.870 0.096 0.000 1.002 118 L CA -1.017 53.913 54.840 0.151 0.000 0.818 118 L CB 2.511 44.656 42.059 0.144 0.000 1.325 118 L HN 0.527 nan 8.230 nan 0.000 0.418 119 T N 3.584 118.198 114.554 0.099 0.000 2.893 119 T HA 0.548 4.898 4.350 -0.000 0.000 0.324 119 T C -0.290 174.466 174.700 0.094 0.000 1.082 119 T CA -0.329 61.811 62.100 0.066 0.000 0.983 119 T CB 0.408 69.308 68.868 0.055 0.000 1.005 119 T HN 0.244 nan 8.240 nan 0.000 0.475 120 L N 4.163 125.450 121.223 0.106 0.000 2.295 120 L HA 0.609 4.949 4.340 -0.000 0.000 0.285 120 L C -0.181 176.855 176.870 0.277 0.000 1.035 120 L CA -0.881 54.081 54.840 0.202 0.000 0.806 120 L CB 1.413 43.668 42.059 0.326 0.000 1.214 120 L HN 0.489 nan 8.230 nan 0.000 0.426 121 I N 3.226 123.939 120.570 0.239 0.000 2.355 121 I HA 0.683 4.853 4.170 -0.000 0.000 0.288 121 I C -0.022 176.209 176.117 0.191 0.000 0.999 121 I CA -0.139 61.300 61.300 0.230 0.000 1.163 121 I CB 1.553 39.628 38.000 0.125 0.000 1.316 121 I HN 0.718 nan 8.210 nan 0.000 0.454 122 A N 4.563 127.513 122.820 0.216 0.000 2.609 122 A HA 0.419 4.739 4.320 -0.000 0.000 0.291 122 A C -0.127 177.421 177.584 -0.060 0.000 1.096 122 A CA -0.608 51.373 52.037 -0.092 0.000 0.684 122 A CB 1.314 19.981 19.000 -0.556 0.000 1.282 122 A HN 0.630 nan 8.150 nan 0.000 0.412 123 D N -0.027 120.319 120.400 -0.091 0.000 2.312 123 D HA 0.093 4.733 4.640 -0.000 0.000 0.211 123 D C -0.298 175.951 176.300 -0.086 0.000 0.964 123 D CA 1.925 55.902 54.000 -0.038 0.000 0.877 123 D CB 0.343 41.154 40.800 0.019 0.000 0.924 123 D HN 0.602 nan 8.370 nan 0.000 0.515 124 D N -1.759 118.505 120.400 -0.227 0.000 2.720 124 D HA 0.268 4.908 4.640 -0.000 0.000 0.239 124 D C -1.837 174.229 176.300 -0.390 0.000 1.218 124 D CA -0.572 53.348 54.000 -0.133 0.000 0.748 124 D CB 0.776 41.509 40.800 -0.111 0.000 1.387 124 D HN -0.298 nan 8.370 nan 0.000 0.438 125 F N 0.525 120.487 119.950 0.020 0.000 2.613 125 F HA 0.573 5.100 4.527 -0.000 0.000 0.314 125 F C 0.540 176.353 175.800 0.022 0.000 1.075 125 F CA -0.841 57.174 58.000 0.026 0.000 0.945 125 F CB 2.052 41.063 39.000 0.019 0.000 1.310 125 F HN 0.265 nan 8.300 nan 0.000 0.467 126 S N -0.387 115.434 115.700 0.201 0.000 2.646 126 S HA 0.266 4.736 4.470 -0.000 0.000 0.276 126 S C 0.945 175.613 174.600 0.113 0.000 1.222 126 S CA -0.480 57.792 58.200 0.121 0.000 1.014 126 S CB 1.571 64.820 63.200 0.082 0.000 0.991 126 S HN 0.850 nan 8.310 nan 0.000 0.533 127 E N 1.910 122.154 120.200 0.073 0.000 2.065 127 E HA -0.194 4.156 4.350 -0.000 0.000 0.201 127 E C 1.999 178.627 176.600 0.047 0.000 1.016 127 E CA 1.669 58.099 56.400 0.050 0.000 0.818 127 E CB -1.024 28.697 29.700 0.034 0.000 0.749 127 E HN 0.922 nan 8.360 nan 0.000 0.453 128 G N 0.300 109.128 108.800 0.047 0.000 2.422 128 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 128 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 128 G C 1.627 176.559 174.900 0.053 0.000 1.146 128 G CA 0.949 46.073 45.100 0.041 0.000 0.769 128 G HN 0.435 nan 8.290 nan 0.000 0.547 129 A N 0.689 123.559 122.820 0.085 0.000 1.902 129 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 129 A C 2.435 180.075 177.584 0.094 0.000 1.181 129 A CA 1.681 53.789 52.037 0.119 0.000 0.623 129 A CB -0.361 18.762 19.000 0.205 0.000 0.818 129 A HN 0.360 nan 8.150 nan 0.000 0.443 130 R N -0.518 120.020 120.500 0.064 0.000 2.062 130 R HA -0.092 4.248 4.340 -0.000 0.000 0.231 130 R C 2.206 178.496 176.300 -0.016 0.000 1.136 130 R CA 1.509 57.596 56.100 -0.022 0.000 0.948 130 R CB -0.380 29.890 30.300 -0.050 0.000 0.845 130 R HN 0.653 nan 8.270 nan 0.000 0.430 131 E N 0.550 120.750 120.200 0.001 0.000 2.147 131 E HA -0.259 4.091 4.350 -0.000 0.000 0.199 131 E C 1.892 178.493 176.600 0.002 0.000 1.005 131 E CA 1.490 57.890 56.400 -0.001 0.000 0.810 131 E CB 0.021 29.724 29.700 0.006 0.000 0.736 131 E HN 0.317 nan 8.360 nan 0.000 0.460 132 K N 0.224 120.631 120.400 0.011 0.000 2.031 132 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 132 K C 2.247 178.854 176.600 0.012 0.000 1.049 132 K CA 0.996 57.291 56.287 0.013 0.000 0.939 132 K CB -0.081 32.431 32.500 0.021 0.000 0.717 132 K HN -0.027 nan 8.250 nan 0.000 0.438 133 V N 2.288 122.211 119.914 0.016 0.000 2.407 133 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 133 V C 1.964 178.058 176.094 0.001 0.000 1.055 133 V CA 1.808 64.117 62.300 0.016 0.000 1.049 133 V CB -0.491 31.339 31.823 0.011 0.000 0.662 133 V HN 0.338 nan 8.190 nan 0.000 0.455 134 E N 0.391 120.581 120.200 -0.016 0.000 2.051 134 E HA -0.074 4.276 4.350 -0.000 0.000 0.189 134 E C 2.388 178.984 176.600 -0.006 0.000 0.979 134 E CA 0.996 57.385 56.400 -0.018 0.000 0.803 134 E CB -0.573 29.109 29.700 -0.030 0.000 0.761 134 E HN 0.605 nan 8.360 nan 0.000 0.451 135 G N 1.341 110.139 108.800 -0.004 0.000 2.517 135 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.222 135 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.222 135 G C 1.245 176.147 174.900 0.003 0.000 1.109 135 G CA 0.883 45.983 45.100 -0.001 0.000 0.746 135 G HN 0.319 nan 8.290 nan 0.000 0.576 136 A N -0.156 122.669 122.820 0.009 0.000 2.684 136 A HA 0.559 4.879 4.320 -0.000 0.000 0.288 136 A C 1.546 179.147 177.584 0.028 0.000 1.337 136 A CA 0.782 52.828 52.037 0.016 0.000 0.946 136 A CB -0.653 18.358 19.000 0.017 0.000 1.093 136 A HN 1.563 nan 8.150 nan 0.000 0.543 137 G N -0.921 107.889 108.800 0.018 0.000 2.314 137 G HA2 0.078 4.038 3.960 -0.000 0.000 0.292 137 G HA3 0.078 4.038 3.960 -0.000 0.000 0.292 137 G C 0.502 175.417 174.900 0.025 0.000 1.059 137 G CA 0.488 45.599 45.100 0.018 0.000 0.982 137 G HN 1.467 nan 8.290 nan 0.000 0.505 138 G N -1.240 107.572 108.800 0.019 0.000 2.816 138 G HA2 1.000 4.960 3.960 -0.000 0.000 0.288 138 G HA3 1.000 4.960 3.960 -0.000 0.000 0.288 138 G C -0.129 174.766 174.900 -0.008 0.000 1.334 138 G CA 0.444 45.557 45.100 0.022 0.000 0.978 138 G HN 1.644 nan 8.290 nan 0.000 0.493 139 S N -2.219 113.471 115.700 -0.017 0.000 2.667 139 S HA 0.805 5.275 4.470 -0.000 0.000 0.292 139 S C -1.475 173.061 174.600 -0.107 0.000 1.126 139 S CA -0.784 57.381 58.200 -0.058 0.000 0.881 139 S CB 2.031 65.207 63.200 -0.041 0.000 1.132 139 S HN 0.877 nan 8.310 nan 0.000 0.492 140 V N 1.051 120.845 119.914 -0.200 0.000 2.577 140 V HA 0.508 4.628 4.120 -0.000 0.000 0.303 140 V C -1.059 174.859 176.094 -0.293 0.000 1.042 140 V CA -0.467 61.593 62.300 -0.400 0.000 0.872 140 V CB 1.740 33.056 31.823 -0.844 0.000 0.998 140 V HN 0.987 nan 8.190 nan 0.000 0.423 141 E N 3.892 124.012 120.200 -0.134 0.000 2.145 141 E HA 0.425 4.775 4.350 -0.000 0.000 0.270 141 E C -1.197 175.494 176.600 0.153 0.000 0.906 141 E CA -0.870 55.532 56.400 0.004 0.000 0.761 141 E CB 2.356 32.083 29.700 0.045 0.000 1.116 141 E HN 0.371 nan 8.360 nan 0.000 0.408 142 L N 3.230 124.528 121.223 0.125 0.000 2.319 142 L HA 0.183 4.523 4.340 -0.000 0.000 0.280 142 L C 0.187 177.129 176.870 0.121 0.000 1.099 142 L CA 0.383 55.344 54.840 0.201 0.000 0.828 142 L CB 1.020 43.157 42.059 0.131 0.000 1.150 142 L HN 0.495 nan 8.230 nan 0.000 0.442 143 T N 3.141 117.763 114.554 0.115 0.000 2.667 143 T HA 0.006 4.356 4.350 -0.000 0.000 0.305 143 T C 0.940 175.665 174.700 0.043 0.000 1.022 143 T CA -0.339 61.802 62.100 0.067 0.000 0.995 143 T CB 0.324 69.224 68.868 0.053 0.000 1.026 143 T HN 0.579 nan 8.240 nan 0.000 0.527 144 D N 0.074 120.492 120.400 0.031 0.000 2.097 144 D HA -0.073 4.567 4.640 -0.000 0.000 0.195 144 D C 2.158 178.465 176.300 0.011 0.000 0.989 144 D CA 0.795 54.806 54.000 0.020 0.000 0.827 144 D CB -0.176 40.635 40.800 0.017 0.000 0.966 144 D HN 0.351 nan 8.370 nan 0.000 0.456 145 L N 0.976 122.206 121.223 0.012 0.000 2.042 145 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 145 L C 2.257 179.114 176.870 -0.022 0.000 1.076 145 L CA 1.834 56.674 54.840 -0.000 0.000 0.749 145 L CB -0.610 41.456 42.059 0.012 0.000 0.893 145 L HN 0.028 nan 8.230 nan 0.000 0.432 146 G N -0.617 108.177 108.800 -0.010 0.000 2.537 146 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 146 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 146 G C 0.964 175.856 174.900 -0.014 0.000 1.111 146 G CA 0.537 45.626 45.100 -0.018 0.000 0.748 146 G HN 0.596 nan 8.290 nan 0.000 0.564 147 E N 0.416 120.612 120.200 -0.006 0.000 2.322 147 E HA 0.078 4.428 4.350 -0.000 0.000 0.195 147 E C 0.276 176.865 176.600 -0.019 0.000 1.198 147 E CA -0.030 56.367 56.400 -0.005 0.000 1.132 147 E CB 0.079 29.780 29.700 0.002 0.000 1.213 147 E HN 0.536 nan 8.360 nan 0.000 0.450 148 E N 1.215 121.391 120.200 -0.039 0.000 2.723 148 E HA 0.154 4.504 4.350 -0.000 0.000 0.219 148 E C -0.195 176.373 176.600 -0.054 0.000 1.060 148 E CA -0.138 56.233 56.400 -0.049 0.000 1.291 148 E CB 0.486 30.143 29.700 -0.072 0.000 1.265 148 E HN -0.003 nan 8.360 nan 0.000 0.438 149 R N 1.981 122.460 120.500 -0.035 0.000 2.402 149 R HA 0.288 4.628 4.340 -0.000 0.000 0.290 149 R C -0.635 175.657 176.300 -0.015 0.000 1.321 149 R CA -0.005 56.078 56.100 -0.028 0.000 1.283 149 R CB 0.852 31.140 30.300 -0.020 0.000 1.111 149 R HN 0.198 nan 8.270 nan 0.000 0.578 150 Q N 0.000 119.792 119.800 -0.014 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 150 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481