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 1n8r_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 0.000 174.696 174.700 -0.006 0.000 1.109 1 T CA 0.000 62.097 62.100 -0.006 0.000 1.349 1 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 2 S N 1.996 117.693 115.700 -0.005 0.000 2.669 2 S HA 0.511 4.981 4.470 -0.000 0.000 0.270 2 S C 1.445 176.040 174.600 -0.008 0.000 1.225 2 S CA -0.789 57.409 58.200 -0.004 0.000 0.991 2 S CB 1.697 64.897 63.200 -0.000 0.000 0.987 2 S HN 0.784 nan 8.310 nan 0.000 0.552 3 K N 1.028 121.424 120.400 -0.007 0.000 2.009 3 K HA -0.158 4.162 4.320 -0.000 0.000 0.210 3 K C 2.054 178.643 176.600 -0.019 0.000 1.049 3 K CA 1.583 57.862 56.287 -0.013 0.000 0.929 3 K CB -0.385 32.112 32.500 -0.006 0.000 0.714 3 K HN 0.651 nan 8.250 nan 0.000 0.440 4 K N 0.652 121.050 120.400 -0.002 0.000 2.015 4 K HA -0.243 4.077 4.320 -0.000 0.000 0.216 4 K C 2.145 178.739 176.600 -0.010 0.000 1.052 4 K CA 1.964 58.257 56.287 0.009 0.000 0.937 4 K CB -0.234 32.285 32.500 0.031 0.000 0.719 4 K HN -0.025 nan 8.250 nan 0.000 0.446 5 K N 1.413 121.809 120.400 -0.006 0.000 2.228 5 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 5 K C 1.587 178.170 176.600 -0.029 0.000 1.045 5 K CA 1.525 57.807 56.287 -0.009 0.000 0.931 5 K CB -0.062 32.435 32.500 -0.006 0.000 0.727 5 K HN 0.090 nan 8.250 nan 0.000 0.458 6 R N -0.385 120.088 120.500 -0.045 0.000 2.310 6 R HA 0.061 4.401 4.340 -0.000 0.000 0.202 6 R C 1.433 177.665 176.300 -0.112 0.000 0.933 6 R CA 0.144 56.207 56.100 -0.060 0.000 1.054 6 R CB 0.214 30.485 30.300 -0.048 0.000 0.985 6 R HN 0.233 nan 8.270 nan 0.000 0.489 7 Q N 0.471 120.163 119.800 -0.179 0.000 2.230 7 Q HA -0.003 4.337 4.340 -0.000 0.000 0.202 7 Q C 0.413 176.181 176.000 -0.386 0.000 0.963 7 Q CA 0.723 56.278 55.803 -0.412 0.000 0.866 7 Q CB 0.050 28.355 28.738 -0.721 0.000 0.931 7 Q HN 0.068 nan 8.270 nan 0.000 0.452 8 R N 0.694 121.102 120.500 -0.153 0.000 2.473 8 R HA 0.102 4.442 4.340 -0.000 0.000 0.315 8 R C 0.955 177.233 176.300 -0.037 0.000 0.972 8 R CA 1.091 57.172 56.100 -0.032 0.000 1.047 8 R CB -0.362 29.941 30.300 0.005 0.000 0.932 8 R HN 0.515 nan 8.270 nan 0.000 0.411 9 G N 1.179 109.977 108.800 -0.003 0.000 2.218 9 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.216 9 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.216 9 G C 0.810 175.703 174.900 -0.012 0.000 0.994 9 G CA 0.395 45.492 45.100 -0.005 0.000 0.637 9 G HN 0.597 nan 8.290 nan 0.000 0.505 10 S N 0.224 115.899 115.700 -0.042 0.000 2.496 10 S HA 0.205 4.675 4.470 -0.000 0.000 0.224 10 S C 1.609 176.225 174.600 0.027 0.000 0.996 10 S CA 1.366 59.547 58.200 -0.033 0.000 0.927 10 S CB 0.210 63.352 63.200 -0.096 0.000 0.774 10 S HN 1.762 nan 8.310 nan 0.000 0.524 11 R N 0.144 120.691 120.500 0.079 0.000 1.193 11 R HA -0.255 4.085 4.340 -0.000 0.000 0.018 11 R C 1.221 177.633 176.300 0.186 0.000 0.960 11 R CA 2.459 58.626 56.100 0.110 0.000 1.987 11 R CB -2.627 27.702 30.300 0.049 0.000 0.132 11 R HN 0.637 nan 8.270 nan 0.000 0.732 12 T N -1.672 112.972 114.554 0.151 0.000 3.169 12 T HA 0.162 4.512 4.350 -0.000 0.000 0.250 12 T C 0.408 175.240 174.700 0.220 0.000 1.111 12 T CA 0.598 62.792 62.100 0.156 0.000 1.010 12 T CB -0.452 68.477 68.868 0.102 0.000 0.984 12 T HN 0.608 nan 8.240 nan 0.000 0.537 13 H N 1.252 120.333 119.070 0.019 0.000 2.529 13 H HA -0.220 4.336 4.556 -0.000 0.000 0.319 13 H C 1.555 176.896 175.328 0.021 0.000 1.072 13 H CA 0.554 56.612 56.048 0.018 0.000 1.126 13 H CB -1.649 28.124 29.762 0.018 0.000 1.474 13 H HN 0.828 nan 8.280 nan 0.000 0.406 14 G N -1.154 107.695 108.800 0.082 0.000 2.155 14 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.257 14 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.257 14 G C 1.143 176.086 174.900 0.072 0.000 0.983 14 G CA 0.570 45.705 45.100 0.058 0.000 0.676 14 G HN 0.816 nan 8.290 nan 0.000 0.528 15 G N -0.610 108.241 108.800 0.086 0.000 2.985 15 G HA2 0.536 4.496 3.960 -0.000 0.000 0.209 15 G HA3 0.536 4.496 3.960 -0.000 0.000 0.209 15 G C 1.574 176.510 174.900 0.061 0.000 1.165 15 G CA 1.486 46.634 45.100 0.079 0.000 0.776 15 G HN 2.022 nan 8.290 nan 0.000 0.541 16 G N -0.026 108.808 108.800 0.056 0.000 2.498 16 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.251 16 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.251 16 G C 0.528 175.457 174.900 0.048 0.000 1.170 16 G CA 0.312 45.440 45.100 0.047 0.000 0.944 16 G HN 1.237 nan 8.290 nan 0.000 0.567 17 S N 0.765 116.488 115.700 0.037 0.000 2.563 17 S HA 0.213 4.683 4.470 -0.000 0.000 0.284 17 S C 1.721 176.351 174.600 0.050 0.000 1.331 17 S CA 0.956 59.188 58.200 0.054 0.000 1.047 17 S CB 0.397 63.613 63.200 0.027 0.000 0.859 17 S HN 1.649 nan 8.310 nan 0.000 0.514 18 H N 3.743 122.802 119.070 -0.020 0.000 2.559 18 H HA 0.138 4.694 4.556 -0.000 0.000 0.273 18 H C 0.795 176.093 175.328 -0.050 0.000 1.000 18 H CA 1.035 57.067 56.048 -0.028 0.000 1.195 18 H CB -0.057 29.695 29.762 -0.016 0.000 1.368 18 H HN 0.670 nan 8.280 nan 0.000 0.592 19 K N 0.381 120.502 120.400 -0.465 0.000 2.458 19 K HA 0.033 4.353 4.320 -0.000 0.000 0.194 19 K C 0.863 177.285 176.600 -0.297 0.000 1.024 19 K CA -0.124 55.880 56.287 -0.471 0.000 1.108 19 K CB 0.407 32.730 32.500 -0.295 0.000 0.846 19 K HN 0.276 nan 8.250 nan 0.000 0.518 20 N N 1.332 119.866 118.700 -0.278 0.000 2.240 20 N HA -0.019 4.721 4.740 -0.000 0.000 0.187 20 N C 0.356 175.463 175.510 -0.671 0.000 1.042 20 N CA 0.714 53.507 53.050 -0.427 0.000 0.861 20 N CB 0.040 38.337 38.487 -0.316 0.000 1.026 20 N HN 0.011 nan 8.380 nan 0.000 0.441 21 R N 2.024 122.272 120.500 -0.420 0.000 3.206 21 R HA 0.132 4.472 4.340 -0.000 0.000 0.209 21 R C 0.699 176.902 176.300 -0.161 0.000 1.632 21 R CA 0.252 56.191 56.100 -0.268 0.000 1.234 21 R CB 0.283 30.530 30.300 -0.089 0.000 1.270 21 R HN 0.230 nan 8.270 nan 0.000 0.665 22 R N -0.115 120.289 120.500 -0.160 0.000 2.366 22 R HA 0.332 4.672 4.340 -0.000 0.000 0.113 22 R C 1.090 177.380 176.300 -0.017 0.000 1.519 22 R CA -0.225 55.826 56.100 -0.082 0.000 1.310 22 R CB -0.137 30.106 30.300 -0.095 0.000 1.109 22 R HN 0.443 nan 8.270 nan 0.000 0.432 23 G N -0.610 108.191 108.800 0.001 0.000 2.543 23 G HA2 0.351 4.311 3.960 -0.000 0.000 0.267 23 G HA3 0.351 4.311 3.960 -0.000 0.000 0.267 23 G C 0.392 175.329 174.900 0.062 0.000 1.406 23 G CA 0.152 45.267 45.100 0.026 0.000 1.048 23 G HN 0.479 nan 8.290 nan 0.000 0.548 24 A N -0.969 121.882 122.820 0.052 0.000 2.209 24 A HA 0.213 4.533 4.320 -0.000 0.000 0.212 24 A C 2.351 179.979 177.584 0.073 0.000 1.158 24 A CA 1.663 53.736 52.037 0.060 0.000 0.742 24 A CB -0.695 18.331 19.000 0.044 0.000 0.790 24 A HN 0.920 nan 8.150 nan 0.000 0.472 25 G N -0.998 107.844 108.800 0.070 0.000 2.432 25 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.219 25 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.219 25 G C 1.432 176.397 174.900 0.110 0.000 1.135 25 G CA 1.263 46.402 45.100 0.065 0.000 0.767 25 G HN 0.726 nan 8.290 nan 0.000 0.550 26 H N 0.743 119.818 119.070 0.008 0.000 2.521 26 H HA 0.144 4.700 4.556 -0.000 0.000 0.286 26 H C 2.288 177.630 175.328 0.025 0.000 1.034 26 H CA 0.814 56.867 56.048 0.010 0.000 1.278 26 H CB 0.107 29.868 29.762 -0.000 0.000 1.386 26 H HN 0.316 nan 8.280 nan 0.000 0.567 27 R N -1.012 119.506 120.500 0.030 0.000 2.397 27 R HA 0.225 4.565 4.340 -0.000 0.000 0.241 27 R C 0.839 177.167 176.300 0.047 0.000 0.914 27 R CA 0.429 56.517 56.100 -0.020 0.000 1.071 27 R CB 0.636 30.940 30.300 0.006 0.000 1.116 27 R HN 0.338 nan 8.270 nan 0.000 0.524 28 G N 1.324 110.177 108.800 0.089 0.000 2.221 28 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.265 28 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.265 28 G C 0.351 175.393 174.900 0.237 0.000 1.041 28 G CA 0.220 45.430 45.100 0.183 0.000 0.807 28 G HN 0.767 nan 8.290 nan 0.000 0.502 29 G N -2.008 106.868 108.800 0.126 0.000 2.484 29 G HA2 0.356 4.316 3.960 -0.000 0.000 0.685 29 G HA3 0.356 4.316 3.960 -0.000 0.000 0.685 29 G C -0.546 174.394 174.900 0.067 0.000 1.294 29 G CA 0.026 45.189 45.100 0.105 0.000 0.879 29 G HN 0.924 nan 8.290 nan 0.000 0.646 30 R N 0.668 121.198 120.500 0.051 0.000 2.340 30 R HA 0.591 4.931 4.340 -0.000 0.000 0.300 30 R C 1.494 177.814 176.300 0.033 0.000 1.069 30 R CA 2.067 58.190 56.100 0.037 0.000 0.984 30 R CB 0.683 31.001 30.300 0.030 0.000 1.003 30 R HN 2.498 nan 8.270 nan 0.000 0.459 31 G N 3.012 111.830 108.800 0.030 0.000 2.574 31 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.286 31 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.286 31 G C 0.059 174.983 174.900 0.040 0.000 1.212 31 G CA 0.292 45.410 45.100 0.030 0.000 0.979 31 G HN 0.667 nan 8.290 nan 0.000 0.557 32 D N 2.273 122.701 120.400 0.046 0.000 2.358 32 D HA 0.375 5.015 4.640 -0.000 0.000 0.241 32 D C 1.590 177.888 176.300 -0.005 0.000 1.094 32 D CA 1.055 55.093 54.000 0.064 0.000 0.907 32 D CB -0.701 40.151 40.800 0.086 0.000 0.893 32 D HN 0.925 nan 8.370 nan 0.000 0.528 33 A N -0.210 122.612 122.820 0.003 0.000 2.603 33 A HA 0.307 4.627 4.320 -0.000 0.000 0.235 33 A C 1.657 179.183 177.584 -0.098 0.000 1.035 33 A CA 0.886 52.921 52.037 -0.002 0.000 0.755 33 A CB -0.088 18.948 19.000 0.059 0.000 0.954 33 A HN 0.422 nan 8.150 nan 0.000 0.511 34 G N 2.181 110.913 108.800 -0.113 0.000 2.155 34 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.257 34 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.257 34 G C 0.755 175.410 174.900 -0.407 0.000 0.983 34 G CA 1.052 45.948 45.100 -0.340 0.000 0.676 34 G HN 1.667 nan 8.290 nan 0.000 0.528 35 R N 0.706 120.971 120.500 -0.393 0.000 2.355 35 R HA 0.074 4.414 4.340 -0.000 0.000 0.219 35 R C 1.530 177.583 176.300 -0.412 0.000 1.107 35 R CA 2.045 57.703 56.100 -0.737 0.000 1.021 35 R CB -0.272 29.559 30.300 -0.783 0.000 0.852 35 R HN 0.492 nan 8.270 nan 0.000 0.475 36 D N -1.674 118.605 120.400 -0.201 0.000 2.500 36 D HA 0.098 4.738 4.640 -0.000 0.000 0.218 36 D C 0.697 176.976 176.300 -0.034 0.000 1.140 36 D CA -0.161 53.786 54.000 -0.087 0.000 0.830 36 D CB 0.267 41.022 40.800 -0.076 0.000 1.055 36 D HN 0.002 nan 8.370 nan 0.000 0.512 37 K N 0.565 120.956 120.400 -0.015 0.000 3.934 37 K HA 0.112 4.432 4.320 -0.000 0.000 0.239 37 K C 1.946 178.656 176.600 0.184 0.000 1.230 37 K CA 0.286 56.630 56.287 0.095 0.000 1.588 37 K CB -0.673 31.957 32.500 0.217 0.000 2.333 37 K HN 0.146 nan 8.250 nan 0.000 0.482 38 H N 1.128 120.245 119.070 0.079 0.000 2.529 38 H HA 0.161 4.717 4.556 -0.000 0.000 0.277 38 H C -0.124 175.240 175.328 0.059 0.000 0.999 38 H CA 0.722 56.824 56.048 0.089 0.000 1.256 38 H CB 0.180 29.977 29.762 0.059 0.000 1.402 38 H HN 0.327 nan 8.280 nan 0.000 0.566 39 E N 0.914 120.916 120.200 -0.329 0.000 2.989 39 E HA 0.103 4.453 4.350 -0.000 0.000 0.207 39 E C 0.318 176.791 176.600 -0.211 0.000 0.989 39 E CA -0.468 55.804 56.400 -0.214 0.000 1.186 39 E CB -0.069 29.509 29.700 -0.203 0.000 1.141 39 E HN 0.419 nan 8.360 nan 0.000 0.454 40 F N 0.096 119.887 119.950 -0.265 0.000 2.293 40 F HA -0.026 4.501 4.527 -0.000 0.000 0.300 40 F C 1.032 176.810 175.800 -0.037 0.000 1.086 40 F CA 0.279 58.142 58.000 -0.229 0.000 1.375 40 F CB -0.608 38.234 39.000 -0.264 0.000 1.045 40 F HN 0.001 nan 8.300 nan 0.000 0.516 41 H N 2.685 121.233 119.070 -0.871 0.000 3.140 41 H HA -0.054 4.502 4.556 -0.000 0.000 0.316 41 H C 0.458 175.729 175.328 -0.095 0.000 0.986 41 H CA 0.888 56.611 56.048 -0.542 0.000 1.397 41 H CB -0.443 28.987 29.762 -0.554 0.000 1.377 41 H HN 0.493 nan 8.280 nan 0.000 0.585 42 N N 1.132 119.881 118.700 0.081 0.000 2.735 42 N HA -0.213 4.527 4.740 -0.000 0.000 0.248 42 N C -1.076 174.404 175.510 -0.051 0.000 1.083 42 N CA 0.325 53.385 53.050 0.017 0.000 0.703 42 N CB -1.135 37.324 38.487 -0.046 0.000 1.005 42 N HN 0.624 nan 8.380 nan 0.000 0.550 43 H N 0.143 119.229 119.070 0.025 0.000 2.609 43 H HA 0.284 4.840 4.556 -0.000 0.000 0.344 43 H C -0.323 175.027 175.328 0.037 0.000 1.040 43 H CA -0.664 55.397 56.048 0.022 0.000 1.216 43 H CB 0.996 30.771 29.762 0.022 0.000 1.529 43 H HN 0.102 nan 8.280 nan 0.000 0.519 44 E N 4.720 124.995 120.200 0.125 0.000 2.481 44 E HA -0.003 4.347 4.350 -0.000 0.000 0.263 44 E C -1.847 174.811 176.600 0.097 0.000 0.992 44 E CA -1.290 55.162 56.400 0.087 0.000 0.938 44 E CB 0.331 30.062 29.700 0.053 0.000 0.933 44 E HN 0.455 nan 8.360 nan 0.000 0.453 45 P HA -0.047 nan 4.420 nan 0.000 0.270 45 P C -0.384 176.936 177.300 0.033 0.000 1.227 45 P CA 0.206 63.335 63.100 0.049 0.000 0.788 45 P CB 0.582 32.302 31.700 0.034 0.000 0.926 46 L N 0.458 121.690 121.223 0.015 0.000 2.436 46 L HA 0.617 4.957 4.340 -0.000 0.000 0.265 46 L C 1.229 178.103 176.870 0.007 0.000 1.168 46 L CA 0.488 55.333 54.840 0.008 0.000 0.815 46 L CB 0.176 42.230 42.059 -0.007 0.000 1.109 46 L HN 0.820 nan 8.230 nan 0.000 0.462 47 G N 1.562 110.367 108.800 0.009 0.000 2.347 47 G HA2 0.017 3.977 3.960 -0.000 0.000 0.477 47 G HA3 0.017 3.977 3.960 -0.000 0.000 0.477 47 G C -1.649 173.260 174.900 0.016 0.000 1.349 47 G CA -0.970 44.136 45.100 0.010 0.000 1.000 47 G HN 0.454 nan 8.290 nan 0.000 0.605 48 K N -0.610 119.801 120.400 0.017 0.000 2.123 48 K HA 0.811 5.131 4.320 -0.000 0.000 0.248 48 K C -0.369 176.248 176.600 0.030 0.000 0.969 48 K CA -0.659 55.642 56.287 0.024 0.000 0.882 48 K CB 1.942 34.457 32.500 0.026 0.000 1.080 48 K HN 0.662 nan 8.250 nan 0.000 0.441 49 S N 0.425 116.149 115.700 0.039 0.000 2.603 49 S HA 0.574 5.044 4.470 -0.000 0.000 0.274 49 S C -0.329 174.315 174.600 0.073 0.000 1.168 49 S CA 0.244 58.473 58.200 0.048 0.000 0.963 49 S CB 0.804 64.026 63.200 0.037 0.000 1.078 49 S HN 0.973 nan 8.310 nan 0.000 0.477 50 G N 3.689 112.552 108.800 0.105 0.000 2.641 50 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.254 50 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.254 50 G C -0.430 174.638 174.900 0.279 0.000 1.315 50 G CA 0.505 45.724 45.100 0.199 0.000 0.907 50 G HN 1.909 nan 8.290 nan 0.000 0.572 51 F N -2.170 117.781 119.950 0.002 0.000 2.824 51 F HA 0.928 5.455 4.527 -0.000 0.000 0.330 51 F C -0.451 175.350 175.800 0.001 0.000 1.175 51 F CA -1.394 56.607 58.000 0.002 0.000 0.974 51 F CB 1.452 40.453 39.000 0.002 0.000 1.430 51 F HN 0.630 nan 8.300 nan 0.000 0.507 52 K N 0.870 121.171 120.400 -0.164 0.000 2.477 52 K HA 0.517 4.837 4.320 -0.000 0.000 0.255 52 K C -1.393 175.088 176.600 -0.199 0.000 0.952 52 K CA -1.072 55.020 56.287 -0.325 0.000 0.826 52 K CB 2.946 35.370 32.500 -0.127 0.000 1.331 52 K HN 0.575 nan 8.250 nan 0.000 0.437 53 R N 1.720 122.081 120.500 -0.233 0.000 2.536 53 R HA 0.335 4.675 4.340 -0.000 0.000 0.279 53 R C -2.277 174.008 176.300 -0.026 0.000 1.001 53 R CA -1.946 54.120 56.100 -0.057 0.000 1.027 53 R CB 0.529 30.787 30.300 -0.071 0.000 1.096 53 R HN 0.412 nan 8.270 nan 0.000 0.502 54 P HA -0.081 nan 4.420 nan 0.000 0.264 54 P C -0.180 177.113 177.300 -0.011 0.000 1.183 54 P CA 0.305 63.408 63.100 0.005 0.000 0.763 54 P CB 0.668 32.379 31.700 0.019 0.000 0.807 55 Q N 2.694 122.485 119.800 -0.016 0.000 2.096 55 Q HA -0.229 4.111 4.340 -0.000 0.000 0.208 55 Q C 1.604 177.593 176.000 -0.018 0.000 0.993 55 Q CA 2.122 57.912 55.803 -0.023 0.000 0.862 55 Q CB -0.422 28.304 28.738 -0.020 0.000 0.915 55 Q HN 0.628 nan 8.270 nan 0.000 0.416 56 K N 0.000 120.395 120.400 -0.009 0.000 2.569 56 K HA 0.068 4.388 4.320 -0.000 0.000 0.193 56 K C 0.714 177.313 176.600 -0.002 0.000 1.026 56 K CA 0.423 56.707 56.287 -0.006 0.000 1.093 56 K CB 0.502 33.001 32.500 -0.002 0.000 0.849 56 K HN -0.024 nan 8.250 nan 0.000 0.509 57 V N 0.917 120.830 119.914 -0.002 0.000 3.276 57 V HA 0.080 4.200 4.120 -0.000 0.000 0.319 57 V C -0.065 176.028 176.094 -0.001 0.000 1.427 57 V CA -0.240 62.063 62.300 0.006 0.000 1.102 57 V CB -0.081 31.752 31.823 0.016 0.000 1.020 57 V HN 0.311 nan 8.190 nan 0.000 0.456 58 Q N 0.799 120.590 119.800 -0.015 0.000 2.245 58 Q HA 0.529 4.869 4.340 -0.000 0.000 0.256 58 Q C -0.601 175.380 176.000 -0.033 0.000 0.942 58 Q CA -0.187 55.599 55.803 -0.028 0.000 0.896 58 Q CB 2.155 30.867 28.738 -0.044 0.000 1.272 58 Q HN 0.453 nan 8.270 nan 0.000 0.442 59 E N 1.718 121.893 120.200 -0.040 0.000 2.158 59 E HA 0.165 4.515 4.350 -0.000 0.000 0.271 59 E C -1.190 175.326 176.600 -0.140 0.000 0.911 59 E CA -0.372 55.986 56.400 -0.070 0.000 0.767 59 E CB 1.718 31.405 29.700 -0.021 0.000 1.120 59 E HN 0.392 nan 8.360 nan 0.000 0.405 60 E N 2.512 122.603 120.200 -0.182 0.000 2.092 60 E HA 0.411 4.761 4.350 -0.000 0.000 0.271 60 E C -1.304 175.083 176.600 -0.356 0.000 0.919 60 E CA -0.654 55.620 56.400 -0.210 0.000 0.760 60 E CB 0.964 30.580 29.700 -0.139 0.000 1.106 60 E HN 0.539 nan 8.360 nan 0.000 0.408 61 A N 3.665 126.225 122.820 -0.433 0.000 2.309 61 A HA 0.561 4.881 4.320 -0.000 0.000 0.290 61 A C 0.018 177.440 177.584 -0.270 0.000 1.206 61 A CA -0.247 51.434 52.037 -0.593 0.000 0.850 61 A CB 0.775 19.450 19.000 -0.542 0.000 1.118 61 A HN 0.672 nan 8.150 nan 0.000 0.523 62 A N 3.509 126.204 122.820 -0.209 0.000 2.347 62 A HA 0.560 4.880 4.320 -0.000 0.000 0.287 62 A C 0.818 178.365 177.584 -0.061 0.000 1.199 62 A CA 0.371 52.346 52.037 -0.103 0.000 0.851 62 A CB -0.500 18.455 19.000 -0.075 0.000 1.118 62 A HN 1.317 nan 8.150 nan 0.000 0.525 63 T N 0.328 114.851 114.554 -0.052 0.000 2.952 63 T HA 0.765 5.115 4.350 -0.000 0.000 0.286 63 T C -0.299 174.382 174.700 -0.032 0.000 1.024 63 T CA -0.710 61.370 62.100 -0.034 0.000 1.029 63 T CB 1.286 70.139 68.868 -0.025 0.000 1.094 63 T HN 1.007 nan 8.240 nan 0.000 0.515 64 I N 0.420 120.972 120.570 -0.029 0.000 2.753 64 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 64 I C -1.775 174.334 176.117 -0.013 0.000 1.425 64 I CA -0.738 60.548 61.300 -0.022 0.000 1.039 64 I CB 2.079 40.063 38.000 -0.026 0.000 1.349 64 I HN 0.676 nan 8.210 nan 0.000 0.430 65 D N 5.709 126.106 120.400 -0.004 0.000 2.264 65 D HA 0.195 4.835 4.640 -0.000 0.000 0.249 65 D C 1.391 177.699 176.300 0.014 0.000 1.070 65 D CA -0.090 53.914 54.000 0.008 0.000 0.912 65 D CB 2.416 43.220 40.800 0.007 0.000 1.193 65 D HN 0.486 nan 8.370 nan 0.000 0.427 66 V N 2.124 122.056 119.914 0.030 0.000 2.324 66 V HA -0.298 3.822 4.120 -0.000 0.000 0.250 66 V C 2.301 178.410 176.094 0.025 0.000 1.060 66 V CA 1.975 64.298 62.300 0.038 0.000 1.042 66 V CB -0.724 31.131 31.823 0.053 0.000 0.650 66 V HN 0.646 nan 8.190 nan 0.000 0.450 67 R N 0.767 121.277 120.500 0.017 0.000 2.119 67 R HA -0.284 4.056 4.340 -0.000 0.000 0.246 67 R C 2.433 178.737 176.300 0.006 0.000 1.146 67 R CA 2.393 58.499 56.100 0.011 0.000 0.962 67 R CB -0.540 29.763 30.300 0.006 0.000 0.863 67 R HN 0.792 nan 8.270 nan 0.000 0.442 68 E N 0.421 120.622 120.200 0.002 0.000 2.047 68 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 68 E C 2.125 178.718 176.600 -0.012 0.000 0.987 68 E CA 1.556 57.952 56.400 -0.006 0.000 0.799 68 E CB -0.104 29.590 29.700 -0.009 0.000 0.752 68 E HN 0.466 nan 8.360 nan 0.000 0.449 69 I N 1.081 121.647 120.570 -0.007 0.000 2.091 69 I HA -0.309 3.861 4.170 -0.000 0.000 0.239 69 I C 2.391 178.488 176.117 -0.033 0.000 1.061 69 I CA 1.851 63.141 61.300 -0.017 0.000 1.317 69 I CB -0.497 37.506 38.000 0.005 0.000 1.031 69 I HN 0.194 nan 8.210 nan 0.000 0.401 70 D N 0.890 121.291 120.400 0.003 0.000 2.106 70 D HA -0.237 4.403 4.640 -0.000 0.000 0.191 70 D C 2.026 178.346 176.300 0.033 0.000 0.997 70 D CA 1.528 55.556 54.000 0.046 0.000 0.834 70 D CB -0.016 40.828 40.800 0.073 0.000 0.956 70 D HN 0.324 nan 8.370 nan 0.000 0.448 71 E N -0.711 119.497 120.200 0.014 0.000 2.396 71 E HA -0.111 4.239 4.350 -0.000 0.000 0.200 71 E C 0.345 176.929 176.600 -0.028 0.000 1.023 71 E CA 0.562 56.966 56.400 0.007 0.000 0.857 71 E CB -0.037 29.663 29.700 0.001 0.000 0.775 71 E HN 0.412 nan 8.360 nan 0.000 0.525 72 N N 0.257 118.917 118.700 -0.067 0.000 2.451 72 N HA 0.025 4.765 4.740 -0.000 0.000 0.271 72 N C 1.278 176.683 175.510 -0.174 0.000 1.410 72 N CA 0.188 53.181 53.050 -0.093 0.000 0.884 72 N CB 1.288 39.739 38.487 -0.060 0.000 1.332 72 N HN 0.013 nan 8.380 nan 0.000 0.498 73 V N -0.700 119.027 119.914 -0.313 0.000 2.261 73 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 73 V C 2.690 178.470 176.094 -0.524 0.000 1.047 73 V CA 2.305 64.257 62.300 -0.581 0.000 1.015 73 V CB -1.695 29.439 31.823 -1.149 0.000 0.642 73 V HN 0.311 nan 8.190 nan 0.000 0.446 74 T N 0.373 114.660 114.554 -0.446 0.000 2.720 74 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 74 T C 1.929 176.588 174.700 -0.067 0.000 1.037 74 T CA 2.124 64.127 62.100 -0.161 0.000 1.144 74 T CB -0.978 67.841 68.868 -0.081 0.000 0.864 74 T HN 0.510 nan 8.240 nan 0.000 0.444 75 L N 0.167 121.341 121.223 -0.083 0.000 2.353 75 L HA 0.190 4.530 4.340 -0.000 0.000 0.220 75 L C 1.647 178.497 176.870 -0.033 0.000 1.133 75 L CA 0.696 55.510 54.840 -0.043 0.000 0.798 75 L CB -0.791 41.242 42.059 -0.042 0.000 0.922 75 L HN 0.271 nan 8.230 nan 0.000 0.445 76 L N 0.745 121.937 121.223 -0.051 0.000 2.998 76 L HA 0.207 4.547 4.340 -0.000 0.000 0.234 76 L C 1.984 178.863 176.870 0.015 0.000 1.350 76 L CA -0.470 54.355 54.840 -0.025 0.000 1.202 76 L CB -0.019 42.013 42.059 -0.044 0.000 1.583 76 L HN 0.113 nan 8.230 nan 0.000 0.456 77 A N 0.731 123.566 122.820 0.024 0.000 2.032 77 A HA -0.169 4.151 4.320 -0.000 0.000 0.221 77 A C 2.018 179.628 177.584 0.043 0.000 1.165 77 A CA 1.655 53.721 52.037 0.048 0.000 0.645 77 A CB -0.148 18.873 19.000 0.034 0.000 0.807 77 A HN 0.539 nan 8.150 nan 0.000 0.453 78 A N -0.380 122.457 122.820 0.028 0.000 2.543 78 A HA 0.372 4.692 4.320 -0.000 0.000 0.258 78 A C -0.319 177.283 177.584 0.030 0.000 1.391 78 A CA -0.021 52.030 52.037 0.025 0.000 1.066 78 A CB -0.219 18.790 19.000 0.015 0.000 0.972 78 A HN 0.340 nan 8.150 nan 0.000 0.560 79 D N 0.367 120.796 120.400 0.048 0.000 2.764 79 D HA 0.166 4.806 4.640 -0.000 0.000 0.227 79 D C -1.475 174.879 176.300 0.090 0.000 1.347 79 D CA -0.409 53.625 54.000 0.058 0.000 0.953 79 D CB 1.133 41.963 40.800 0.050 0.000 1.476 79 D HN 0.156 nan 8.370 nan 0.000 0.585 80 D N 0.505 120.945 120.400 0.066 0.000 3.794 80 D HA -0.098 4.542 4.640 -0.000 0.000 0.141 80 D C -0.373 175.972 176.300 0.075 0.000 0.967 80 D CA 1.165 55.199 54.000 0.057 0.000 0.585 80 D CB 0.551 41.380 40.800 0.047 0.000 1.063 80 D HN -0.051 nan 8.370 nan 0.000 0.520 81 V N 1.117 121.024 119.914 -0.011 0.000 2.656 81 V HA 0.860 4.980 4.120 -0.000 0.000 0.307 81 V C 0.484 176.484 176.094 -0.156 0.000 1.051 81 V CA -0.341 61.864 62.300 -0.159 0.000 0.893 81 V CB 1.604 33.295 31.823 -0.220 0.000 0.999 81 V HN 0.778 nan 8.190 nan 0.000 0.426 82 A N 2.743 125.440 122.820 -0.206 0.000 3.502 82 A HA 0.952 5.272 4.320 -0.000 0.000 0.264 82 A C 0.309 177.808 177.584 -0.141 0.000 1.099 82 A CA 0.214 52.174 52.037 -0.128 0.000 0.690 82 A CB -0.034 18.929 19.000 -0.062 0.000 1.449 82 A HN 1.166 nan 8.150 nan 0.000 0.700 90 R N 1.805 122.429 120.500 0.206 0.000 2.483 90 R HA 0.790 5.130 4.340 -0.000 0.000 0.303 90 R C -2.354 174.015 176.300 0.115 0.000 0.987 90 R CA -0.553 55.623 56.100 0.126 0.000 0.881 90 R CB 2.030 32.375 30.300 0.075 0.000 1.177 90 R HN 0.656 nan 8.270 nan 0.000 0.451 91 V N 4.210 124.185 119.914 0.102 0.000 2.638 91 V HA 0.279 4.399 4.120 -0.000 0.000 0.306 91 V C -1.086 175.050 176.094 0.069 0.000 1.052 91 V CA -0.760 61.585 62.300 0.075 0.000 0.885 91 V CB 1.949 33.805 31.823 0.055 0.000 0.999 91 V HN 0.766 nan 8.190 nan 0.000 0.424 92 D N 5.207 125.639 120.400 0.053 0.000 2.393 92 D HA 0.149 4.789 4.640 -0.000 0.000 0.232 92 D C 1.208 177.525 176.300 0.028 0.000 1.192 92 D CA 0.048 54.077 54.000 0.047 0.000 0.882 92 D CB 1.708 42.531 40.800 0.038 0.000 1.038 92 D HN 0.414 nan 8.370 nan 0.000 0.499 93 V N 5.280 125.208 119.914 0.022 0.000 2.439 93 V HA -0.302 3.818 4.120 -0.000 0.000 0.253 93 V C 2.494 178.581 176.094 -0.012 0.000 1.074 93 V CA 1.702 63.998 62.300 -0.006 0.000 1.076 93 V CB -0.549 31.247 31.823 -0.046 0.000 0.664 93 V HN 0.557 nan 8.190 nan 0.000 0.461 94 R N 0.144 120.640 120.500 -0.006 0.000 2.159 94 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 94 R C 1.730 178.030 176.300 -0.001 0.000 1.131 94 R CA 1.568 57.666 56.100 -0.003 0.000 0.982 94 R CB -0.306 29.998 30.300 0.006 0.000 0.868 94 R HN 0.606 nan 8.270 nan 0.000 0.453 95 D N -0.562 119.840 120.400 0.004 0.000 2.340 95 D HA -0.009 4.631 4.640 -0.000 0.000 0.220 95 D C 1.410 177.710 176.300 -0.000 0.000 1.039 95 D CA 0.538 54.541 54.000 0.004 0.000 0.866 95 D CB 0.603 41.409 40.800 0.010 0.000 0.913 95 D HN 0.079 nan 8.370 nan 0.000 0.523 96 V N 0.290 120.202 119.914 -0.004 0.000 2.627 96 V HA -0.006 4.114 4.120 -0.000 0.000 0.239 96 V C 1.177 177.263 176.094 -0.013 0.000 1.077 96 V CA 0.255 62.550 62.300 -0.009 0.000 1.103 96 V CB 0.176 31.993 31.823 -0.010 0.000 0.802 96 V HN -0.100 nan 8.190 nan 0.000 0.482 97 V N 2.157 122.061 119.914 -0.017 0.000 2.599 97 V HA 0.017 4.137 4.120 -0.000 0.000 0.300 97 V C 0.419 176.501 176.094 -0.019 0.000 1.034 97 V CA 0.123 62.410 62.300 -0.021 0.000 1.115 97 V CB -0.087 31.720 31.823 -0.027 0.000 0.934 97 V HN 0.507 nan 8.190 nan 0.000 0.485 98 E N 3.038 123.225 120.200 -0.020 0.000 2.345 98 E HA 0.349 4.699 4.350 -0.000 0.000 0.259 98 E C 0.386 176.972 176.600 -0.025 0.000 1.117 98 E CA -0.306 56.082 56.400 -0.020 0.000 0.913 98 E CB 0.408 30.097 29.700 -0.019 0.000 1.057 98 E HN 0.774 nan 8.360 nan 0.000 0.432 99 E N -0.964 119.221 120.200 -0.024 0.000 3.286 99 E HA -0.285 4.065 4.350 -0.000 0.000 0.292 99 E C 0.213 176.793 176.600 -0.034 0.000 0.928 99 E CA 0.527 56.909 56.400 -0.030 0.000 0.982 99 E CB -1.602 28.076 29.700 -0.036 0.000 1.500 99 E HN 0.511 nan 8.360 nan 0.000 0.441 100 A N 0.071 122.875 122.820 -0.026 0.000 2.276 100 A HA -0.027 4.293 4.320 -0.000 0.000 0.212 100 A C 1.348 178.922 177.584 -0.018 0.000 1.230 100 A CA 0.708 52.731 52.037 -0.023 0.000 0.844 100 A CB 0.172 19.163 19.000 -0.015 0.000 0.860 100 A HN 0.279 nan 8.150 nan 0.000 0.486 101 D N 0.118 120.506 120.400 -0.020 0.000 2.840 101 D HA -0.074 4.566 4.640 -0.000 0.000 0.277 101 D C 0.494 176.781 176.300 -0.021 0.000 1.066 101 D CA 0.844 54.834 54.000 -0.016 0.000 0.979 101 D CB -0.343 40.449 40.800 -0.013 0.000 1.157 101 D HN 0.620 nan 8.370 nan 0.000 0.466 102 D N 1.357 121.740 120.400 -0.028 0.000 2.332 102 D HA 0.119 4.759 4.640 -0.000 0.000 0.244 102 D C 0.136 176.406 176.300 -0.051 0.000 1.136 102 D CA -0.037 53.942 54.000 -0.034 0.000 0.884 102 D CB 0.119 40.900 40.800 -0.032 0.000 0.906 102 D HN -0.059 nan 8.370 nan 0.000 0.520 103 A N 0.508 123.293 122.820 -0.057 0.000 2.317 103 A HA 0.167 4.487 4.320 -0.000 0.000 0.327 103 A C 0.811 178.340 177.584 -0.091 0.000 1.178 103 A CA -0.682 51.298 52.037 -0.095 0.000 0.817 103 A CB 1.361 20.302 19.000 -0.097 0.000 1.189 103 A HN -0.058 nan 8.150 nan 0.000 0.489 104 D N 0.386 120.695 120.400 -0.152 0.000 2.264 104 D HA -0.035 4.605 4.640 -0.000 0.000 0.208 104 D C -0.453 175.860 176.300 0.021 0.000 0.966 104 D CA 1.863 55.809 54.000 -0.090 0.000 0.864 104 D CB 0.036 40.757 40.800 -0.130 0.000 0.933 104 D HN 0.622 nan 8.370 nan 0.000 0.499 105 Y N -3.688 116.595 120.300 -0.028 0.000 2.721 105 Y HA 0.287 4.837 4.550 -0.000 0.000 0.357 105 Y C -1.740 174.127 175.900 -0.054 0.000 1.183 105 Y CA -1.514 56.564 58.100 -0.037 0.000 1.231 105 Y CB 0.220 38.660 38.460 -0.032 0.000 1.390 105 Y HN -0.333 nan 8.280 nan 0.000 0.488 106 V N 3.375 123.425 119.914 0.227 0.000 2.432 106 V HA 0.488 4.608 4.120 -0.000 0.000 0.275 106 V C -0.098 176.047 176.094 0.085 0.000 1.043 106 V CA -0.514 61.842 62.300 0.094 0.000 0.925 106 V CB 1.106 32.930 31.823 0.002 0.000 0.985 106 V HN 0.743 nan 8.190 nan 0.000 0.466 107 K N 3.938 124.365 120.400 0.045 0.000 2.345 107 K HA 0.645 4.965 4.320 -0.000 0.000 0.255 107 K C -1.429 175.094 176.600 -0.128 0.000 0.934 107 K CA -0.605 55.656 56.287 -0.044 0.000 0.801 107 K CB 2.116 34.688 32.500 0.120 0.000 1.137 107 K HN 0.467 nan 8.250 nan 0.000 0.424 108 V N 6.093 125.838 119.914 -0.281 0.000 2.406 108 V HA 0.294 4.414 4.120 -0.000 0.000 0.272 108 V C 0.071 176.143 176.094 -0.036 0.000 1.043 108 V CA -0.619 61.578 62.300 -0.172 0.000 0.915 108 V CB 0.880 32.566 31.823 -0.229 0.000 0.988 108 V HN 0.697 nan 8.190 nan 0.000 0.466 109 L N 3.600 124.824 121.223 0.002 0.000 2.352 109 L HA 0.643 4.983 4.340 -0.000 0.000 0.269 109 L C 1.075 177.973 176.870 0.047 0.000 1.034 109 L CA -0.483 54.376 54.840 0.031 0.000 0.806 109 L CB 1.398 43.467 42.059 0.017 0.000 1.244 109 L HN 0.723 nan 8.230 nan 0.000 0.447 110 G N 1.235 110.065 108.800 0.051 0.000 4.126 110 G HA2 0.507 4.467 3.960 -0.000 0.000 0.282 110 G HA3 0.507 4.467 3.960 -0.000 0.000 0.282 110 G C -0.165 174.754 174.900 0.031 0.000 1.221 110 G CA -0.106 45.023 45.100 0.048 0.000 1.527 110 G HN 0.610 nan 8.290 nan 0.000 0.612 111 A N 0.717 123.551 122.820 0.024 0.000 2.271 111 A HA 0.937 5.257 4.320 -0.000 0.000 0.317 111 A C 0.819 178.410 177.584 0.013 0.000 1.245 111 A CA 0.250 52.296 52.037 0.015 0.000 0.857 111 A CB 0.652 19.659 19.000 0.011 0.000 1.175 111 A HN 2.004 nan 8.150 nan 0.000 0.512 112 G N 1.724 110.529 108.800 0.009 0.000 2.500 112 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.209 112 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.209 112 G C -0.562 174.340 174.900 0.005 0.000 1.283 112 G CA -0.237 44.866 45.100 0.005 0.000 0.960 112 G HN 0.984 nan 8.290 nan 0.000 0.528 113 Q N -1.594 118.205 119.800 -0.002 0.000 2.240 113 Q HA 0.725 5.065 4.340 -0.000 0.000 0.260 113 Q C -0.565 175.430 176.000 -0.008 0.000 1.018 113 Q CA -0.956 54.842 55.803 -0.008 0.000 0.898 113 Q CB 2.540 31.265 28.738 -0.022 0.000 1.301 113 Q HN 0.718 nan 8.270 nan 0.000 0.469 114 V N 1.394 121.298 119.914 -0.016 0.000 2.419 114 V HA 0.325 4.445 4.120 -0.000 0.000 0.287 114 V C -0.133 175.921 176.094 -0.067 0.000 1.017 114 V CA -0.607 61.685 62.300 -0.012 0.000 0.844 114 V CB 1.242 33.077 31.823 0.021 0.000 1.011 114 V HN 0.706 nan 8.190 nan 0.000 0.429 115 R N 2.067 122.459 120.500 -0.180 0.000 2.393 115 R HA 0.350 4.690 4.340 -0.000 0.000 0.244 115 R C 0.020 176.014 176.300 -0.510 0.000 0.920 115 R CA -0.067 55.829 56.100 -0.340 0.000 1.076 115 R CB 0.289 30.338 30.300 -0.418 0.000 1.119 115 R HN 0.685 nan 8.270 nan 0.000 0.524 116 H N 0.594 119.686 119.070 0.037 0.000 2.907 116 H HA 0.190 4.746 4.556 -0.000 0.000 0.361 116 H C -0.576 174.811 175.328 0.098 0.000 1.194 116 H CA -0.990 55.110 56.048 0.087 0.000 1.152 116 H CB 1.360 31.171 29.762 0.081 0.000 1.867 116 H HN 0.101 nan 8.280 nan 0.000 0.561 117 E N 2.031 122.401 120.200 0.283 0.000 2.044 117 E HA 0.432 4.782 4.350 -0.000 0.000 0.282 117 E C -0.553 176.176 176.600 0.215 0.000 1.031 117 E CA -0.304 56.204 56.400 0.181 0.000 0.824 117 E CB 0.782 30.560 29.700 0.130 0.000 1.076 117 E HN 0.220 nan 8.360 nan 0.000 0.395 118 L N 2.582 123.901 121.223 0.160 0.000 2.342 118 L HA 0.453 4.792 4.340 -0.000 0.000 0.271 118 L C -0.167 176.767 176.870 0.106 0.000 1.008 118 L CA -0.916 54.016 54.840 0.154 0.000 0.818 118 L CB 2.263 44.402 42.059 0.133 0.000 1.296 118 L HN 0.481 nan 8.230 nan 0.000 0.427 119 T N 3.821 118.440 114.554 0.109 0.000 2.842 119 T HA 0.524 4.874 4.350 -0.000 0.000 0.308 119 T C -0.301 174.462 174.700 0.105 0.000 1.041 119 T CA -0.333 61.815 62.100 0.079 0.000 0.964 119 T CB 0.369 69.276 68.868 0.065 0.000 0.972 119 T HN 0.247 nan 8.240 nan 0.000 0.460 120 L N 4.425 125.724 121.223 0.128 0.000 2.282 120 L HA 0.603 4.943 4.340 -0.000 0.000 0.288 120 L C -0.239 176.817 176.870 0.309 0.000 1.033 120 L CA -0.842 54.131 54.840 0.223 0.000 0.807 120 L CB 1.420 43.688 42.059 0.348 0.000 1.209 120 L HN 0.497 nan 8.230 nan 0.000 0.423 121 I N 3.394 124.109 120.570 0.241 0.000 2.355 121 I HA 0.649 4.818 4.170 -0.000 0.000 0.288 121 I C -0.010 176.206 176.117 0.166 0.000 0.999 121 I CA -0.130 61.311 61.300 0.235 0.000 1.163 121 I CB 1.559 39.633 38.000 0.123 0.000 1.316 121 I HN 0.692 nan 8.210 nan 0.000 0.454 122 A N 4.525 127.449 122.820 0.173 0.000 2.587 122 A HA 0.427 4.747 4.320 -0.000 0.000 0.293 122 A C 0.040 177.547 177.584 -0.129 0.000 1.087 122 A CA -0.607 51.315 52.037 -0.193 0.000 0.692 122 A CB 1.360 19.891 19.000 -0.781 0.000 1.291 122 A HN 0.638 nan 8.150 nan 0.000 0.407 123 D N 0.003 120.318 120.400 -0.142 0.000 2.219 123 D HA 0.013 4.653 4.640 -0.000 0.000 0.205 123 D C -0.203 175.985 176.300 -0.187 0.000 0.970 123 D CA 2.063 55.996 54.000 -0.112 0.000 0.851 123 D CB 0.323 41.079 40.800 -0.073 0.000 0.943 123 D HN 0.636 nan 8.370 nan 0.000 0.488 124 D N -1.921 118.295 120.400 -0.306 0.000 2.654 124 D HA 0.327 4.967 4.640 -0.000 0.000 0.231 124 D C -1.743 174.316 176.300 -0.401 0.000 1.239 124 D CA -0.596 53.273 54.000 -0.218 0.000 0.790 124 D CB 1.095 41.756 40.800 -0.232 0.000 1.480 124 D HN -0.298 nan 8.370 nan 0.000 0.442 125 F N 0.541 120.480 119.950 -0.017 0.000 2.599 125 F HA 0.558 5.085 4.527 -0.000 0.000 0.311 125 F C 0.516 176.318 175.800 0.003 0.000 1.076 125 F CA -0.886 57.115 58.000 0.002 0.000 0.937 125 F CB 2.051 41.052 39.000 0.001 0.000 1.282 125 F HN 0.266 nan 8.300 nan 0.000 0.460 126 S N -0.214 115.609 115.700 0.206 0.000 2.687 126 S HA 0.385 4.855 4.470 -0.000 0.000 0.283 126 S C 0.724 175.388 174.600 0.107 0.000 1.170 126 S CA -0.598 57.674 58.200 0.119 0.000 1.008 126 S CB 1.624 64.873 63.200 0.082 0.000 1.026 126 S HN 0.758 nan 8.310 nan 0.000 0.541 127 E N 1.471 121.711 120.200 0.066 0.000 2.021 127 E HA -0.151 4.199 4.350 -0.000 0.000 0.200 127 E C 2.196 178.822 176.600 0.044 0.000 1.015 127 E CA 1.506 57.933 56.400 0.044 0.000 0.824 127 E CB -1.018 28.700 29.700 0.029 0.000 0.762 127 E HN 0.909 nan 8.360 nan 0.000 0.454 128 G N 1.001 109.827 108.800 0.043 0.000 2.556 128 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.220 128 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.220 128 G C 1.657 176.589 174.900 0.053 0.000 1.156 128 G CA 1.540 46.664 45.100 0.040 0.000 0.766 128 G HN 0.411 nan 8.290 nan 0.000 0.583 129 A N 0.494 123.364 122.820 0.084 0.000 1.883 129 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 129 A C 2.460 180.103 177.584 0.098 0.000 1.186 129 A CA 1.912 54.022 52.037 0.121 0.000 0.624 129 A CB -0.448 18.676 19.000 0.207 0.000 0.822 129 A HN 0.400 nan 8.150 nan 0.000 0.444 130 R N -0.531 120.008 120.500 0.064 0.000 2.070 130 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 130 R C 2.279 178.568 176.300 -0.018 0.000 1.138 130 R CA 1.681 57.764 56.100 -0.027 0.000 0.936 130 R CB -0.452 29.809 30.300 -0.065 0.000 0.839 130 R HN 0.689 nan 8.270 nan 0.000 0.429 131 E N 0.667 120.866 120.200 -0.002 0.000 2.065 131 E HA -0.269 4.081 4.350 -0.000 0.000 0.201 131 E C 2.004 178.606 176.600 0.003 0.000 1.016 131 E CA 1.684 58.083 56.400 -0.002 0.000 0.818 131 E CB -0.060 29.643 29.700 0.004 0.000 0.749 131 E HN 0.289 nan 8.360 nan 0.000 0.453 132 K N 0.402 120.811 120.400 0.015 0.000 1.991 132 K HA -0.160 4.160 4.320 -0.000 0.000 0.212 132 K C 2.274 178.885 176.600 0.019 0.000 1.049 132 K CA 1.534 57.832 56.287 0.018 0.000 0.932 132 K CB -0.449 32.067 32.500 0.026 0.000 0.717 132 K HN -0.001 nan 8.250 nan 0.000 0.441 133 V N 2.129 122.060 119.914 0.028 0.000 2.453 133 V HA -0.265 3.855 4.120 -0.000 0.000 0.252 133 V C 2.026 178.126 176.094 0.011 0.000 1.068 133 V CA 1.853 64.171 62.300 0.030 0.000 1.070 133 V CB -0.529 31.316 31.823 0.037 0.000 0.664 133 V HN 0.364 nan 8.190 nan 0.000 0.461 134 E N 0.100 120.295 120.200 -0.009 0.000 2.051 134 E HA -0.056 4.294 4.350 -0.000 0.000 0.189 134 E C 2.382 178.980 176.600 -0.002 0.000 0.979 134 E CA 0.928 57.320 56.400 -0.014 0.000 0.803 134 E CB -0.551 29.131 29.700 -0.029 0.000 0.761 134 E HN 0.608 nan 8.360 nan 0.000 0.451 135 G N 1.386 110.185 108.800 -0.001 0.000 2.517 135 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.222 135 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.222 135 G C 1.251 176.154 174.900 0.005 0.000 1.109 135 G CA 0.845 45.946 45.100 0.001 0.000 0.746 135 G HN 0.310 nan 8.290 nan 0.000 0.576 136 A N 0.001 122.828 122.820 0.012 0.000 2.640 136 A HA 0.554 4.874 4.320 -0.000 0.000 0.282 136 A C 1.562 179.164 177.584 0.030 0.000 1.357 136 A CA 0.746 52.794 52.037 0.018 0.000 0.946 136 A CB -0.722 18.292 19.000 0.023 0.000 1.065 136 A HN 1.537 nan 8.150 nan 0.000 0.541 137 G N -0.769 108.043 108.800 0.020 0.000 2.338 137 G HA2 0.065 4.025 3.960 -0.000 0.000 0.296 137 G HA3 0.065 4.025 3.960 -0.000 0.000 0.296 137 G C 0.503 175.421 174.900 0.030 0.000 1.040 137 G CA 0.515 45.627 45.100 0.021 0.000 1.004 137 G HN 1.425 nan 8.290 nan 0.000 0.509 138 G N -1.183 107.631 108.800 0.024 0.000 2.816 138 G HA2 0.998 4.958 3.960 -0.000 0.000 0.288 138 G HA3 0.998 4.958 3.960 -0.000 0.000 0.288 138 G C -0.168 174.731 174.900 -0.002 0.000 1.334 138 G CA 0.356 45.474 45.100 0.029 0.000 0.978 138 G HN 1.660 nan 8.290 nan 0.000 0.493 139 S N -2.116 113.578 115.700 -0.010 0.000 2.627 139 S HA 0.743 5.213 4.470 -0.000 0.000 0.283 139 S C -1.537 173.007 174.600 -0.093 0.000 1.127 139 S CA -0.772 57.397 58.200 -0.052 0.000 0.863 139 S CB 2.088 65.266 63.200 -0.036 0.000 1.121 139 S HN 0.816 nan 8.310 nan 0.000 0.479 140 V N 1.560 121.352 119.914 -0.202 0.000 2.443 140 V HA 0.457 4.577 4.120 -0.000 0.000 0.293 140 V C -0.749 175.143 176.094 -0.337 0.000 1.021 140 V CA -0.421 61.631 62.300 -0.413 0.000 0.848 140 V CB 1.396 32.669 31.823 -0.916 0.000 0.998 140 V HN 0.975 nan 8.190 nan 0.000 0.424 141 E N 3.989 124.118 120.200 -0.118 0.000 2.156 141 E HA 0.428 4.778 4.350 -0.000 0.000 0.279 141 E C -1.072 175.613 176.600 0.140 0.000 0.965 141 E CA -0.844 55.555 56.400 -0.003 0.000 0.789 141 E CB 2.198 31.924 29.700 0.043 0.000 1.098 141 E HN 0.342 nan 8.360 nan 0.000 0.397 142 L N 3.153 124.437 121.223 0.103 0.000 2.276 142 L HA 0.192 4.532 4.340 -0.000 0.000 0.286 142 L C 0.206 177.140 176.870 0.107 0.000 1.061 142 L CA 0.270 55.218 54.840 0.180 0.000 0.807 142 L CB 1.238 43.361 42.059 0.106 0.000 1.177 142 L HN 0.514 nan 8.230 nan 0.000 0.429 143 T N 2.872 117.488 114.554 0.102 0.000 2.680 143 T HA -0.018 4.332 4.350 -0.000 0.000 0.314 143 T C 0.993 175.712 174.700 0.032 0.000 1.045 143 T CA -0.221 61.912 62.100 0.055 0.000 1.025 143 T CB 0.307 69.197 68.868 0.036 0.000 1.000 143 T HN 0.579 nan 8.240 nan 0.000 0.535 144 D N 0.151 120.565 120.400 0.023 0.000 2.144 144 D HA -0.061 4.579 4.640 -0.000 0.000 0.200 144 D C 2.118 178.422 176.300 0.007 0.000 0.978 144 D CA 0.675 54.683 54.000 0.014 0.000 0.833 144 D CB -0.029 40.780 40.800 0.014 0.000 0.961 144 D HN 0.315 nan 8.370 nan 0.000 0.470 145 L N 0.985 122.211 121.223 0.005 0.000 2.093 145 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 145 L C 2.278 179.128 176.870 -0.034 0.000 1.085 145 L CA 1.247 56.084 54.840 -0.006 0.000 0.755 145 L CB -0.387 41.675 42.059 0.004 0.000 0.904 145 L HN 0.011 nan 8.230 nan 0.000 0.435 146 G N -0.764 108.020 108.800 -0.027 0.000 2.535 146 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 146 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 146 G C 0.935 175.822 174.900 -0.022 0.000 1.122 146 G CA 0.123 45.202 45.100 -0.034 0.000 0.769 146 G HN 0.508 nan 8.290 nan 0.000 0.549 147 E N 0.656 120.849 120.200 -0.012 0.000 2.441 147 E HA 0.040 4.390 4.350 -0.000 0.000 0.210 147 E C 0.064 176.655 176.600 -0.015 0.000 1.306 147 E CA 0.069 56.464 56.400 -0.008 0.000 1.307 147 E CB -0.019 29.680 29.700 -0.001 0.000 1.297 147 E HN 0.563 nan 8.360 nan 0.000 0.440 148 E N 1.256 121.437 120.200 -0.031 0.000 3.269 148 E HA 0.168 4.518 4.350 -0.000 0.000 0.221 148 E C -0.248 176.333 176.600 -0.033 0.000 1.113 148 E CA -0.161 56.220 56.400 -0.032 0.000 1.385 148 E CB 0.570 30.241 29.700 -0.047 0.000 1.345 148 E HN 0.010 nan 8.360 nan 0.000 0.435 149 R N 1.939 122.427 120.500 -0.020 0.000 2.587 149 R HA 0.313 4.653 4.340 -0.000 0.000 0.283 149 R C -0.468 175.828 176.300 -0.007 0.000 1.472 149 R CA -0.022 56.069 56.100 -0.015 0.000 1.578 149 R CB 0.856 31.150 30.300 -0.011 0.000 1.130 149 R HN 0.260 nan 8.270 nan 0.000 0.602 150 Q N 0.000 119.797 119.800 -0.004 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 -0.001 0.000 1.022 150 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481