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 1yj9_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 0.000 174.697 174.700 -0.005 0.000 1.109 1 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 1 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 2 S N 1.310 117.008 115.700 -0.004 0.000 2.690 2 S HA 0.563 5.033 4.470 -0.000 0.000 0.291 2 S C 1.321 175.917 174.600 -0.006 0.000 1.138 2 S CA -0.818 57.380 58.200 -0.003 0.000 1.013 2 S CB 1.901 65.102 63.200 0.001 0.000 1.053 2 S HN 0.812 nan 8.310 nan 0.000 0.539 3 K N 1.114 121.511 120.400 -0.005 0.000 2.020 3 K HA -0.173 4.147 4.320 -0.000 0.000 0.212 3 K C 2.008 178.600 176.600 -0.013 0.000 1.050 3 K CA 1.705 57.986 56.287 -0.010 0.000 0.929 3 K CB -0.365 32.133 32.500 -0.002 0.000 0.714 3 K HN 0.673 nan 8.250 nan 0.000 0.443 4 K N 0.441 120.843 120.400 0.004 0.000 2.074 4 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 4 K C 2.116 178.717 176.600 0.001 0.000 1.048 4 K CA 1.732 58.030 56.287 0.018 0.000 0.926 4 K CB -0.107 32.413 32.500 0.034 0.000 0.713 4 K HN -0.036 nan 8.250 nan 0.000 0.444 5 K N 1.154 121.552 120.400 -0.004 0.000 2.209 5 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 5 K C 1.490 178.073 176.600 -0.028 0.000 1.048 5 K CA 1.348 57.630 56.287 -0.008 0.000 0.940 5 K CB 0.091 32.588 32.500 -0.005 0.000 0.729 5 K HN 0.057 nan 8.250 nan 0.000 0.451 6 R N -0.291 120.182 120.500 -0.044 0.000 2.317 6 R HA 0.080 4.419 4.340 -0.000 0.000 0.208 6 R C 1.391 177.622 176.300 -0.114 0.000 0.914 6 R CA 0.088 56.151 56.100 -0.060 0.000 1.060 6 R CB 0.237 30.509 30.300 -0.047 0.000 1.015 6 R HN 0.207 nan 8.270 nan 0.000 0.498 7 Q N 0.585 120.277 119.800 -0.180 0.000 2.224 7 Q HA -0.023 4.317 4.340 -0.000 0.000 0.203 7 Q C 0.435 176.188 176.000 -0.412 0.000 0.970 7 Q CA 0.763 56.313 55.803 -0.421 0.000 0.865 7 Q CB 0.019 28.320 28.738 -0.729 0.000 0.922 7 Q HN 0.079 nan 8.270 nan 0.000 0.445 8 R N 0.653 121.049 120.500 -0.174 0.000 2.446 8 R HA 0.128 4.468 4.340 -0.000 0.000 0.314 8 R C 0.906 177.173 176.300 -0.055 0.000 1.003 8 R CA 1.014 57.081 56.100 -0.056 0.000 1.018 8 R CB -0.304 29.994 30.300 -0.004 0.000 0.945 8 R HN 0.500 nan 8.270 nan 0.000 0.419 9 G N 1.303 110.088 108.800 -0.026 0.000 2.179 9 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.220 9 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.220 9 G C 0.592 175.476 174.900 -0.028 0.000 0.990 9 G CA 0.373 45.462 45.100 -0.018 0.000 0.646 9 G HN 0.605 nan 8.290 nan 0.000 0.517 10 S N -0.245 115.420 115.700 -0.057 0.000 2.535 10 S HA 0.346 4.816 4.470 -0.000 0.000 0.214 10 S C 1.533 176.142 174.600 0.015 0.000 0.980 10 S CA 1.147 59.319 58.200 -0.047 0.000 0.907 10 S CB 0.369 63.503 63.200 -0.110 0.000 0.790 10 S HN 1.502 nan 8.310 nan 0.000 0.510 11 R N 0.655 121.191 120.500 0.060 0.000 1.247 11 R HA -0.292 4.048 4.340 -0.000 0.000 0.031 11 R C 1.217 177.623 176.300 0.177 0.000 0.958 11 R CA 2.725 58.886 56.100 0.102 0.000 1.979 11 R CB -2.671 27.657 30.300 0.045 0.000 0.185 11 R HN 0.649 nan 8.270 nan 0.000 0.728 12 T N -2.259 112.379 114.554 0.140 0.000 3.107 12 T HA 0.152 4.502 4.350 -0.000 0.000 0.249 12 T C 0.422 175.251 174.700 0.216 0.000 1.096 12 T CA 0.561 62.753 62.100 0.154 0.000 1.012 12 T CB -0.315 68.614 68.868 0.101 0.000 0.977 12 T HN 0.602 nan 8.240 nan 0.000 0.527 13 H N 1.306 120.388 119.070 0.021 0.000 2.594 13 H HA -0.208 4.348 4.556 -0.000 0.000 0.316 13 H C 1.474 176.815 175.328 0.021 0.000 1.107 13 H CA 0.652 56.712 56.048 0.019 0.000 1.133 13 H CB -1.650 28.123 29.762 0.019 0.000 1.459 13 H HN 0.848 nan 8.280 nan 0.000 0.411 14 G N -1.108 107.739 108.800 0.079 0.000 2.160 14 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.251 14 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.251 14 G C 1.013 175.955 174.900 0.070 0.000 1.008 14 G CA 0.536 45.670 45.100 0.057 0.000 0.724 14 G HN 0.840 nan 8.290 nan 0.000 0.514 15 G N -0.796 108.053 108.800 0.081 0.000 3.126 15 G HA2 0.585 4.545 3.960 -0.000 0.000 0.224 15 G HA3 0.585 4.545 3.960 -0.000 0.000 0.224 15 G C 1.406 176.337 174.900 0.052 0.000 1.142 15 G CA 1.438 46.583 45.100 0.074 0.000 0.759 15 G HN 2.014 nan 8.290 nan 0.000 0.550 16 G N 0.200 109.029 108.800 0.048 0.000 2.553 16 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.242 16 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.242 16 G C 0.400 175.324 174.900 0.040 0.000 1.277 16 G CA 0.086 45.209 45.100 0.038 0.000 0.910 16 G HN 1.225 nan 8.290 nan 0.000 0.576 17 S N 0.904 116.625 115.700 0.034 0.000 2.931 17 S HA -0.016 4.454 4.470 -0.000 0.000 0.342 17 S C 1.798 176.437 174.600 0.064 0.000 1.220 17 S CA 1.062 59.297 58.200 0.058 0.000 1.045 17 S CB 0.009 63.228 63.200 0.031 0.000 0.758 17 S HN 1.876 nan 8.310 nan 0.000 0.508 18 H N 4.515 123.571 119.070 -0.025 0.000 2.566 18 H HA 0.016 4.572 4.556 -0.000 0.000 0.285 18 H C 0.933 176.231 175.328 -0.049 0.000 1.041 18 H CA 1.478 57.509 56.048 -0.028 0.000 1.207 18 H CB -0.056 29.698 29.762 -0.014 0.000 1.353 18 H HN 0.682 nan 8.280 nan 0.000 0.604 19 K N 0.049 120.272 120.400 -0.295 0.000 2.417 19 K HA 0.048 4.368 4.320 -0.000 0.000 0.196 19 K C 0.984 177.426 176.600 -0.262 0.000 1.023 19 K CA -0.150 55.925 56.287 -0.354 0.000 1.122 19 K CB 0.441 32.839 32.500 -0.170 0.000 0.850 19 K HN 0.290 nan 8.250 nan 0.000 0.521 20 N N 1.065 119.609 118.700 -0.260 0.000 2.319 20 N HA -0.008 4.732 4.740 -0.000 0.000 0.189 20 N C 0.346 175.507 175.510 -0.581 0.000 1.042 20 N CA 0.664 53.459 53.050 -0.424 0.000 0.879 20 N CB 0.076 38.345 38.487 -0.363 0.000 1.052 20 N HN -0.018 nan 8.380 nan 0.000 0.446 21 R N 2.117 122.419 120.500 -0.329 0.000 3.572 21 R HA 0.118 4.457 4.340 -0.000 0.000 0.186 21 R C 0.733 176.975 176.300 -0.096 0.000 1.727 21 R CA 0.198 56.209 56.100 -0.148 0.000 1.267 21 R CB 0.143 30.430 30.300 -0.022 0.000 1.318 21 R HN 0.218 nan 8.270 nan 0.000 0.718 22 R N -0.433 120.003 120.500 -0.107 0.000 1.866 22 R HA 0.333 4.672 4.340 -0.000 0.000 0.115 22 R C 1.205 177.507 176.300 0.002 0.000 1.738 22 R CA -0.175 55.889 56.100 -0.060 0.000 1.723 22 R CB -0.160 30.090 30.300 -0.084 0.000 1.274 22 R HN 0.395 nan 8.270 nan 0.000 0.535 23 G N -0.742 108.065 108.800 0.011 0.000 2.574 23 G HA2 0.336 4.296 3.960 -0.000 0.000 0.248 23 G HA3 0.336 4.296 3.960 -0.000 0.000 0.248 23 G C 0.486 175.422 174.900 0.060 0.000 1.422 23 G CA 0.138 45.255 45.100 0.029 0.000 1.051 23 G HN 0.491 nan 8.290 nan 0.000 0.560 24 A N -0.933 121.915 122.820 0.046 0.000 2.178 24 A HA 0.134 4.454 4.320 -0.000 0.000 0.218 24 A C 2.365 179.986 177.584 0.062 0.000 1.157 24 A CA 1.956 54.023 52.037 0.050 0.000 0.689 24 A CB -0.785 18.236 19.000 0.036 0.000 0.787 24 A HN 0.933 nan 8.150 nan 0.000 0.465 25 G N -1.361 107.477 108.800 0.063 0.000 2.422 25 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 25 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 25 G C 1.402 176.366 174.900 0.107 0.000 1.140 25 G CA 1.129 46.266 45.100 0.060 0.000 0.775 25 G HN 0.720 nan 8.290 nan 0.000 0.545 26 H N 0.645 119.716 119.070 0.001 0.000 2.561 26 H HA 0.163 4.719 4.556 -0.000 0.000 0.278 26 H C 2.210 177.547 175.328 0.016 0.000 1.014 26 H CA 0.650 56.699 56.048 0.003 0.000 1.211 26 H CB 0.088 29.847 29.762 -0.006 0.000 1.365 26 H HN 0.303 nan 8.280 nan 0.000 0.594 27 R N -1.253 119.256 120.500 0.016 0.000 2.437 27 R HA 0.212 4.552 4.340 -0.000 0.000 0.257 27 R C 0.845 177.169 176.300 0.040 0.000 0.927 27 R CA 0.426 56.503 56.100 -0.037 0.000 1.078 27 R CB 0.738 31.028 30.300 -0.018 0.000 1.161 27 R HN 0.334 nan 8.270 nan 0.000 0.529 28 G N 1.268 110.120 108.800 0.086 0.000 2.198 28 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.260 28 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.260 28 G C 0.323 175.368 174.900 0.243 0.000 1.025 28 G CA 0.213 45.423 45.100 0.183 0.000 0.769 28 G HN 0.751 nan 8.290 nan 0.000 0.507 29 G N -2.013 106.860 108.800 0.123 0.000 2.406 29 G HA2 0.388 4.347 3.960 -0.000 0.000 0.680 29 G HA3 0.388 4.347 3.960 -0.000 0.000 0.680 29 G C -0.582 174.355 174.900 0.061 0.000 1.338 29 G CA 0.020 45.181 45.100 0.101 0.000 0.941 29 G HN 0.885 nan 8.290 nan 0.000 0.633 30 R N 0.517 121.045 120.500 0.047 0.000 2.390 30 R HA 0.595 4.935 4.340 -0.000 0.000 0.291 30 R C 1.541 177.859 176.300 0.030 0.000 1.070 30 R CA 2.047 58.167 56.100 0.033 0.000 1.014 30 R CB 0.770 31.086 30.300 0.027 0.000 1.007 30 R HN 2.465 nan 8.270 nan 0.000 0.466 31 G N 2.899 111.714 108.800 0.024 0.000 2.622 31 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.307 31 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.307 31 G C -0.175 174.746 174.900 0.035 0.000 1.226 31 G CA 0.451 45.566 45.100 0.025 0.000 0.997 31 G HN 0.673 nan 8.290 nan 0.000 0.551 32 D N 2.424 122.850 120.400 0.045 0.000 2.460 32 D HA 0.484 5.124 4.640 -0.000 0.000 0.229 32 D C 1.206 177.516 176.300 0.016 0.000 1.170 32 D CA 0.731 54.772 54.000 0.068 0.000 0.827 32 D CB -0.172 40.704 40.800 0.126 0.000 0.973 32 D HN 0.824 nan 8.370 nan 0.000 0.496 33 A N -0.255 122.571 122.820 0.011 0.000 2.531 33 A HA 0.402 4.722 4.320 -0.000 0.000 0.236 33 A C 1.599 179.136 177.584 -0.078 0.000 1.062 33 A CA 0.764 52.805 52.037 0.007 0.000 0.760 33 A CB 0.115 19.149 19.000 0.056 0.000 0.995 33 A HN 0.411 nan 8.150 nan 0.000 0.501 34 G N 1.975 110.725 108.800 -0.083 0.000 2.148 34 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.254 34 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.254 34 G C 0.785 175.475 174.900 -0.350 0.000 0.981 34 G CA 0.983 45.928 45.100 -0.258 0.000 0.670 34 G HN 1.592 nan 8.290 nan 0.000 0.528 35 R N 0.900 121.226 120.500 -0.290 0.000 2.355 35 R HA 0.061 4.401 4.340 -0.000 0.000 0.219 35 R C 1.474 177.605 176.300 -0.282 0.000 1.107 35 R CA 2.018 57.823 56.100 -0.491 0.000 1.021 35 R CB -0.289 29.791 30.300 -0.367 0.000 0.852 35 R HN 0.494 nan 8.270 nan 0.000 0.475 36 D N -1.626 118.694 120.400 -0.132 0.000 2.500 36 D HA 0.115 4.755 4.640 -0.000 0.000 0.217 36 D C 0.445 176.736 176.300 -0.015 0.000 1.159 36 D CA -0.244 53.725 54.000 -0.051 0.000 0.828 36 D CB 0.357 41.132 40.800 -0.043 0.000 1.039 36 D HN 0.024 nan 8.370 nan 0.000 0.512 37 K N 0.492 120.898 120.400 0.010 0.000 4.450 37 K HA 0.108 4.428 4.320 -0.000 0.000 0.247 37 K C 1.892 178.621 176.600 0.215 0.000 1.242 37 K CA 0.081 56.436 56.287 0.114 0.000 1.820 37 K CB -0.664 31.955 32.500 0.199 0.000 2.701 37 K HN 0.102 nan 8.250 nan 0.000 0.569 38 H N 1.303 120.437 119.070 0.107 0.000 2.495 38 H HA 0.127 4.683 4.556 -0.000 0.000 0.287 38 H C -0.075 175.314 175.328 0.102 0.000 1.033 38 H CA 0.889 57.009 56.048 0.121 0.000 1.307 38 H CB 0.168 29.971 29.762 0.069 0.000 1.401 38 H HN 0.345 nan 8.280 nan 0.000 0.555 39 E N 0.792 120.812 120.200 -0.301 0.000 2.869 39 E HA 0.103 4.453 4.350 -0.000 0.000 0.207 39 E C 0.451 176.863 176.600 -0.314 0.000 0.986 39 E CA -0.461 55.797 56.400 -0.237 0.000 1.131 39 E CB -0.031 29.485 29.700 -0.306 0.000 1.098 39 E HN 0.424 nan 8.360 nan 0.000 0.459 40 F N 0.219 120.011 119.950 -0.263 0.000 2.216 40 F HA -0.064 4.463 4.527 -0.000 0.000 0.300 40 F C 1.058 176.754 175.800 -0.174 0.000 1.085 40 F CA 0.410 58.221 58.000 -0.315 0.000 1.326 40 F CB -0.709 38.125 39.000 -0.278 0.000 1.027 40 F HN 0.007 nan 8.300 nan 0.000 0.497 41 H N 2.582 121.066 119.070 -0.976 0.000 3.173 41 H HA -0.085 4.471 4.556 -0.000 0.000 0.311 41 H C 0.267 175.556 175.328 -0.065 0.000 0.972 41 H CA 0.977 56.680 56.048 -0.574 0.000 1.384 41 H CB -0.458 28.974 29.762 -0.549 0.000 1.349 41 H HN 0.468 nan 8.280 nan 0.000 0.582 42 N N 1.913 120.685 118.700 0.120 0.000 2.671 42 N HA -0.213 4.527 4.740 -0.000 0.000 0.261 42 N C -1.191 174.405 175.510 0.142 0.000 1.053 42 N CA 0.271 53.387 53.050 0.109 0.000 0.732 42 N CB -0.846 37.673 38.487 0.054 0.000 0.887 42 N HN 0.596 nan 8.380 nan 0.000 0.546 43 H N -0.443 118.645 119.070 0.030 0.000 2.974 43 H HA 0.228 4.784 4.556 -0.000 0.000 0.366 43 H C -0.636 174.713 175.328 0.034 0.000 1.155 43 H CA -0.682 55.381 56.048 0.026 0.000 1.186 43 H CB 1.029 30.811 29.762 0.034 0.000 1.799 43 H HN 0.053 nan 8.280 nan 0.000 0.541 44 E N 3.915 124.167 120.200 0.085 0.000 2.452 44 E HA 0.052 4.402 4.350 -0.000 0.000 0.261 44 E C -2.060 174.595 176.600 0.091 0.000 0.987 44 E CA -1.167 55.270 56.400 0.061 0.000 0.926 44 E CB 0.266 29.981 29.700 0.026 0.000 0.934 44 E HN 0.406 nan 8.360 nan 0.000 0.452 45 P HA 0.078 nan 4.420 nan 0.000 0.271 45 P C 0.218 177.541 177.300 0.038 0.000 1.218 45 P CA -0.124 63.007 63.100 0.052 0.000 0.780 45 P CB 0.669 32.387 31.700 0.031 0.000 0.901 46 L N 1.211 122.450 121.223 0.027 0.000 2.492 46 L HA 0.413 4.753 4.340 -0.000 0.000 0.280 46 L C 1.328 178.206 176.870 0.013 0.000 1.240 46 L CA 0.947 55.799 54.840 0.019 0.000 0.831 46 L CB -0.648 41.414 42.059 0.006 0.000 1.100 46 L HN 0.811 nan 8.230 nan 0.000 0.505 47 G N 1.438 110.246 108.800 0.014 0.000 2.340 47 G HA2 0.006 3.966 3.960 -0.000 0.000 0.527 47 G HA3 0.006 3.966 3.960 -0.000 0.000 0.527 47 G C -1.621 173.288 174.900 0.015 0.000 1.381 47 G CA -0.938 44.169 45.100 0.012 0.000 1.001 47 G HN 0.464 nan 8.290 nan 0.000 0.626 48 K N -0.383 120.027 120.400 0.017 0.000 2.156 48 K HA 0.752 5.072 4.320 -0.000 0.000 0.254 48 K C -0.538 176.077 176.600 0.025 0.000 0.950 48 K CA -0.667 55.633 56.287 0.022 0.000 0.849 48 K CB 1.960 34.475 32.500 0.025 0.000 1.100 48 K HN 0.655 nan 8.250 nan 0.000 0.434 49 S N 1.244 116.961 115.700 0.028 0.000 2.677 49 S HA 0.585 5.054 4.470 -0.000 0.000 0.283 49 S C -0.106 174.520 174.600 0.042 0.000 1.159 49 S CA 0.299 58.517 58.200 0.031 0.000 1.001 49 S CB 0.772 63.982 63.200 0.017 0.000 1.032 49 S HN 0.969 nan 8.310 nan 0.000 0.487 50 G N 3.697 112.543 108.800 0.076 0.000 2.641 50 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.254 50 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.254 50 G C -0.522 174.500 174.900 0.204 0.000 1.315 50 G CA 0.484 45.664 45.100 0.133 0.000 0.907 50 G HN 1.959 nan 8.290 nan 0.000 0.572 51 F N -2.091 117.859 119.950 0.001 0.000 2.692 51 F HA 0.913 5.440 4.527 -0.000 0.000 0.320 51 F C -0.532 175.269 175.800 0.001 0.000 1.123 51 F CA -1.428 56.573 58.000 0.001 0.000 0.961 51 F CB 1.551 40.552 39.000 0.001 0.000 1.383 51 F HN 0.584 nan 8.300 nan 0.000 0.483 52 K N 1.458 121.838 120.400 -0.034 0.000 2.378 52 K HA 0.500 4.820 4.320 -0.000 0.000 0.252 52 K C -1.141 175.480 176.600 0.034 0.000 0.931 52 K CA -0.987 55.206 56.287 -0.157 0.000 0.794 52 K CB 2.505 34.970 32.500 -0.058 0.000 1.181 52 K HN 0.625 nan 8.250 nan 0.000 0.425 53 R N 2.710 123.183 120.500 -0.044 0.000 2.349 53 R HA 0.240 4.580 4.340 -0.000 0.000 0.299 53 R C -2.202 174.122 176.300 0.041 0.000 1.027 53 R CA -1.872 54.278 56.100 0.084 0.000 0.958 53 R CB 0.454 30.796 30.300 0.070 0.000 1.047 53 R HN 0.413 nan 8.270 nan 0.000 0.468 54 P HA -0.144 nan 4.420 nan 0.000 0.260 54 P C -0.053 177.257 177.300 0.017 0.000 1.172 54 P CA 0.480 63.600 63.100 0.034 0.000 0.760 54 P CB 0.661 32.383 31.700 0.037 0.000 0.773 55 Q N 3.061 122.864 119.800 0.006 0.000 2.082 55 Q HA -0.227 4.113 4.340 -0.000 0.000 0.211 55 Q C 1.365 177.366 176.000 0.001 0.000 1.002 55 Q CA 2.178 57.980 55.803 -0.002 0.000 0.868 55 Q CB -0.389 28.346 28.738 -0.005 0.000 0.931 55 Q HN 0.631 nan 8.270 nan 0.000 0.414 56 K N 0.094 120.498 120.400 0.006 0.000 3.025 56 K HA 0.090 4.410 4.320 -0.000 0.000 0.260 56 K C 0.269 176.877 176.600 0.013 0.000 1.023 56 K CA 0.221 56.513 56.287 0.007 0.000 1.194 56 K CB 0.438 32.943 32.500 0.008 0.000 1.094 56 K HN -0.026 nan 8.250 nan 0.000 0.460 57 V N 0.165 120.089 119.914 0.015 0.000 3.432 57 V HA 0.034 4.154 4.120 -0.000 0.000 0.290 57 V C -0.308 175.800 176.094 0.023 0.000 1.591 57 V CA -0.371 61.943 62.300 0.024 0.000 1.069 57 V CB 0.240 32.083 31.823 0.033 0.000 0.892 57 V HN 0.386 nan 8.190 nan 0.000 0.436 58 Q N 0.873 120.679 119.800 0.010 0.000 2.282 58 Q HA 0.607 4.947 4.340 -0.000 0.000 0.260 58 Q C -0.838 175.160 176.000 -0.003 0.000 0.964 58 Q CA -0.281 55.523 55.803 0.002 0.000 0.880 58 Q CB 2.335 31.065 28.738 -0.014 0.000 1.286 58 Q HN 0.460 nan 8.270 nan 0.000 0.445 59 E N 1.382 121.581 120.200 -0.000 0.000 2.191 59 E HA 0.228 4.578 4.350 -0.000 0.000 0.274 59 E C -1.048 175.504 176.600 -0.079 0.000 0.948 59 E CA -0.505 55.885 56.400 -0.016 0.000 0.802 59 E CB 1.810 31.541 29.700 0.052 0.000 1.137 59 E HN 0.384 nan 8.360 nan 0.000 0.397 60 E N 1.867 121.980 120.200 -0.144 0.000 2.129 60 E HA 0.464 4.814 4.350 -0.000 0.000 0.268 60 E C -1.517 174.866 176.600 -0.362 0.000 0.900 60 E CA -0.785 55.502 56.400 -0.187 0.000 0.755 60 E CB 1.137 30.757 29.700 -0.134 0.000 1.117 60 E HN 0.557 nan 8.360 nan 0.000 0.410 61 A N 3.452 126.029 122.820 -0.405 0.000 2.274 61 A HA 0.621 4.940 4.320 -0.000 0.000 0.309 61 A C -0.114 177.277 177.584 -0.321 0.000 1.226 61 A CA -0.293 51.372 52.037 -0.619 0.000 0.853 61 A CB 1.000 19.718 19.000 -0.470 0.000 1.146 61 A HN 0.659 nan 8.150 nan 0.000 0.518 62 A N 3.200 125.845 122.820 -0.291 0.000 2.347 62 A HA 0.560 4.880 4.320 -0.000 0.000 0.287 62 A C 0.747 178.263 177.584 -0.113 0.000 1.199 62 A CA 0.344 52.288 52.037 -0.155 0.000 0.851 62 A CB -0.562 18.366 19.000 -0.119 0.000 1.118 62 A HN 1.326 nan 8.150 nan 0.000 0.525 63 T N 0.654 115.155 114.554 -0.088 0.000 2.895 63 T HA 0.715 5.065 4.350 -0.000 0.000 0.283 63 T C -0.334 174.332 174.700 -0.056 0.000 1.014 63 T CA -0.633 61.428 62.100 -0.066 0.000 1.037 63 T CB 1.207 70.044 68.868 -0.052 0.000 1.006 63 T HN 0.785 nan 8.240 nan 0.000 0.468 64 I N 1.133 121.670 120.570 -0.055 0.000 2.692 64 I HA 0.379 4.549 4.170 -0.000 0.000 0.293 64 I C -1.574 174.521 176.117 -0.036 0.000 1.200 64 I CA -0.802 60.471 61.300 -0.045 0.000 1.036 64 I CB 2.079 40.050 38.000 -0.048 0.000 1.258 64 I HN 0.663 nan 8.210 nan 0.000 0.421 65 D N 5.943 126.329 120.400 -0.024 0.000 2.210 65 D HA 0.182 4.822 4.640 -0.000 0.000 0.249 65 D C 1.364 177.659 176.300 -0.008 0.000 1.062 65 D CA -0.174 53.818 54.000 -0.013 0.000 0.891 65 D CB 2.424 43.217 40.800 -0.012 0.000 1.186 65 D HN 0.470 nan 8.370 nan 0.000 0.432 66 V N 2.183 122.101 119.914 0.006 0.000 2.324 66 V HA -0.300 3.820 4.120 -0.000 0.000 0.250 66 V C 2.340 178.425 176.094 -0.014 0.000 1.060 66 V CA 1.873 64.179 62.300 0.010 0.000 1.042 66 V CB -0.768 31.070 31.823 0.025 0.000 0.650 66 V HN 0.635 nan 8.190 nan 0.000 0.450 67 R N 0.693 121.182 120.500 -0.019 0.000 2.153 67 R HA -0.298 4.042 4.340 -0.000 0.000 0.252 67 R C 2.374 178.653 176.300 -0.035 0.000 1.158 67 R CA 2.432 58.514 56.100 -0.031 0.000 0.975 67 R CB -0.378 29.908 30.300 -0.024 0.000 0.871 67 R HN 0.847 nan 8.270 nan 0.000 0.450 68 E N 0.310 120.493 120.200 -0.028 0.000 2.004 68 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 68 E C 2.076 178.655 176.600 -0.035 0.000 0.987 68 E CA 1.307 57.689 56.400 -0.029 0.000 0.822 68 E CB -0.178 29.506 29.700 -0.026 0.000 0.779 68 E HN 0.375 nan 8.360 nan 0.000 0.458 69 I N 1.531 122.084 120.570 -0.029 0.000 2.132 69 I HA -0.390 3.780 4.170 -0.000 0.000 0.238 69 I C 2.466 178.551 176.117 -0.052 0.000 1.012 69 I CA 2.145 63.426 61.300 -0.031 0.000 1.288 69 I CB -0.656 37.340 38.000 -0.007 0.000 0.997 69 I HN 0.322 nan 8.210 nan 0.000 0.402 70 D N 0.613 120.981 120.400 -0.054 0.000 2.104 70 D HA -0.224 4.416 4.640 -0.000 0.000 0.194 70 D C 2.079 178.325 176.300 -0.091 0.000 0.994 70 D CA 1.503 55.449 54.000 -0.090 0.000 0.830 70 D CB -0.047 40.677 40.800 -0.127 0.000 0.959 70 D HN 0.338 nan 8.370 nan 0.000 0.452 71 E N -0.792 119.366 120.200 -0.071 0.000 2.331 71 E HA -0.108 4.242 4.350 -0.000 0.000 0.199 71 E C 0.379 176.959 176.600 -0.033 0.000 1.008 71 E CA 0.598 56.970 56.400 -0.048 0.000 0.843 71 E CB 0.066 29.743 29.700 -0.038 0.000 0.761 71 E HN 0.400 nan 8.360 nan 0.000 0.507 72 N N -0.086 118.584 118.700 -0.050 0.000 2.365 72 N HA 0.009 4.749 4.740 -0.000 0.000 0.257 72 N C 1.292 176.741 175.510 -0.102 0.000 1.287 72 N CA 0.216 53.233 53.050 -0.055 0.000 0.882 72 N CB 1.307 39.769 38.487 -0.043 0.000 1.250 72 N HN 0.013 nan 8.380 nan 0.000 0.507 73 V N -0.839 118.974 119.914 -0.168 0.000 2.332 73 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 73 V C 2.617 178.507 176.094 -0.342 0.000 1.055 73 V CA 2.309 64.381 62.300 -0.380 0.000 1.038 73 V CB -1.589 29.759 31.823 -0.791 0.000 0.651 73 V HN 0.317 nan 8.190 nan 0.000 0.450 74 T N 0.207 114.635 114.554 -0.211 0.000 2.668 74 T HA -0.089 4.261 4.350 -0.000 0.000 0.262 74 T C 1.962 176.637 174.700 -0.041 0.000 1.045 74 T CA 1.765 63.816 62.100 -0.082 0.000 1.152 74 T CB -0.957 67.895 68.868 -0.026 0.000 0.864 74 T HN 0.471 nan 8.240 nan 0.000 0.419 75 L N 0.491 121.691 121.223 -0.039 0.000 2.351 75 L HA 0.079 4.419 4.340 -0.000 0.000 0.220 75 L C 1.323 178.180 176.870 -0.022 0.000 1.127 75 L CA 0.825 55.651 54.840 -0.023 0.000 0.786 75 L CB -1.016 41.030 42.059 -0.022 0.000 0.914 75 L HN 0.300 nan 8.230 nan 0.000 0.443 76 L N 0.649 121.849 121.223 -0.039 0.000 2.719 76 L HA 0.221 4.561 4.340 -0.000 0.000 0.236 76 L C 1.709 178.579 176.870 -0.000 0.000 1.285 76 L CA -0.485 54.340 54.840 -0.026 0.000 1.222 76 L CB 0.373 42.404 42.059 -0.047 0.000 1.493 76 L HN 0.064 nan 8.230 nan 0.000 0.415 77 A N 1.126 123.953 122.820 0.012 0.000 2.015 77 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 77 A C 2.047 179.652 177.584 0.036 0.000 1.163 77 A CA 1.278 53.335 52.037 0.032 0.000 0.646 77 A CB -0.065 18.951 19.000 0.026 0.000 0.806 77 A HN 0.570 nan 8.150 nan 0.000 0.448 78 A N -0.074 122.760 122.820 0.025 0.000 2.324 78 A HA 0.314 4.634 4.320 -0.000 0.000 0.240 78 A C -0.173 177.430 177.584 0.032 0.000 1.347 78 A CA 0.072 52.124 52.037 0.025 0.000 1.036 78 A CB -0.387 18.623 19.000 0.016 0.000 0.917 78 A HN 0.425 nan 8.150 nan 0.000 0.519 79 D N -0.761 119.667 120.400 0.047 0.000 2.559 79 D HA 0.256 4.896 4.640 -0.000 0.000 0.250 79 D C -1.455 174.901 176.300 0.093 0.000 1.135 79 D CA -0.569 53.468 54.000 0.062 0.000 0.955 79 D CB 1.112 41.945 40.800 0.056 0.000 1.442 79 D HN 0.045 nan 8.370 nan 0.000 0.471 80 D N 0.153 120.612 120.400 0.099 0.000 2.434 80 D HA 0.103 4.743 4.640 -0.000 0.000 0.252 80 D C 0.768 177.157 176.300 0.150 0.000 1.185 80 D CA 0.173 54.233 54.000 0.101 0.000 0.886 80 D CB 1.031 41.879 40.800 0.080 0.000 1.148 80 D HN -0.048 nan 8.370 nan 0.000 0.483 81 V N 2.055 122.021 119.914 0.086 0.000 3.331 81 V HA 0.208 4.328 4.120 -0.000 0.000 0.332 81 V C 1.016 177.047 176.094 -0.106 0.000 1.341 81 V CA -0.372 61.928 62.300 0.001 0.000 1.218 81 V CB -0.980 30.835 31.823 -0.014 0.000 1.152 81 V HN 0.673 nan 8.190 nan 0.000 0.445 82 A N 1.871 124.666 122.820 -0.041 0.000 2.624 82 A HA 0.131 4.451 4.320 -0.000 0.000 0.231 82 A C 1.101 178.618 177.584 -0.112 0.000 1.034 82 A CA 0.673 52.679 52.037 -0.052 0.000 0.754 82 A CB -0.170 18.824 19.000 -0.010 0.000 0.953 82 A HN 0.963 nan 8.150 nan 0.000 0.509 90 R N 1.772 122.406 120.500 0.222 0.000 2.393 90 R HA 0.834 5.174 4.340 -0.000 0.000 0.315 90 R C -2.239 174.139 176.300 0.130 0.000 0.952 90 R CA -0.580 55.605 56.100 0.141 0.000 0.842 90 R CB 1.934 32.286 30.300 0.087 0.000 1.163 90 R HN 0.697 nan 8.270 nan 0.000 0.450 91 V N 4.128 124.112 119.914 0.116 0.000 2.686 91 V HA 0.245 4.365 4.120 -0.000 0.000 0.306 91 V C -1.268 174.877 176.094 0.085 0.000 1.065 91 V CA -0.818 61.535 62.300 0.089 0.000 0.894 91 V CB 2.070 33.936 31.823 0.072 0.000 1.004 91 V HN 0.791 nan 8.190 nan 0.000 0.424 92 D N 5.091 125.531 120.400 0.067 0.000 2.422 92 D HA 0.180 4.820 4.640 -0.000 0.000 0.227 92 D C 1.219 177.545 176.300 0.044 0.000 1.190 92 D CA 0.110 54.148 54.000 0.064 0.000 0.905 92 D CB 1.661 42.491 40.800 0.051 0.000 1.034 92 D HN 0.390 nan 8.370 nan 0.000 0.507 93 V N 5.526 125.466 119.914 0.043 0.000 2.277 93 V HA -0.347 3.773 4.120 -0.000 0.000 0.253 93 V C 2.549 178.641 176.094 -0.003 0.000 1.067 93 V CA 1.862 64.166 62.300 0.007 0.000 1.047 93 V CB -0.547 31.255 31.823 -0.034 0.000 0.649 93 V HN 0.607 nan 8.190 nan 0.000 0.447 94 R N 0.160 120.662 120.500 0.003 0.000 2.178 94 R HA -0.233 4.107 4.340 -0.000 0.000 0.257 94 R C 1.885 178.186 176.300 0.003 0.000 1.163 94 R CA 2.051 58.153 56.100 0.004 0.000 0.981 94 R CB -0.530 29.780 30.300 0.017 0.000 0.878 94 R HN 0.638 nan 8.270 nan 0.000 0.454 95 D N -0.580 119.825 120.400 0.009 0.000 2.355 95 D HA -0.024 4.615 4.640 -0.000 0.000 0.218 95 D C 1.518 177.819 176.300 0.001 0.000 1.004 95 D CA 0.656 54.660 54.000 0.007 0.000 0.880 95 D CB 0.447 41.255 40.800 0.014 0.000 0.911 95 D HN 0.122 nan 8.370 nan 0.000 0.528 96 V N 0.380 120.293 119.914 -0.002 0.000 2.690 96 V HA -0.027 4.093 4.120 -0.000 0.000 0.240 96 V C 1.179 177.263 176.094 -0.016 0.000 1.078 96 V CA 0.233 62.529 62.300 -0.008 0.000 1.102 96 V CB 0.352 32.170 31.823 -0.008 0.000 0.800 96 V HN -0.091 nan 8.190 nan 0.000 0.479 97 V N 2.960 122.861 119.914 -0.021 0.000 2.441 97 V HA -0.057 4.063 4.120 -0.000 0.000 0.279 97 V C 0.649 176.727 176.094 -0.027 0.000 0.990 97 V CA 0.334 62.616 62.300 -0.029 0.000 1.116 97 V CB -0.947 30.853 31.823 -0.038 0.000 0.977 97 V HN 0.536 nan 8.190 nan 0.000 0.470 98 E N 4.207 124.392 120.200 -0.026 0.000 2.418 98 E HA 0.144 4.494 4.350 -0.000 0.000 0.261 98 E C 0.728 177.310 176.600 -0.029 0.000 1.070 98 E CA 0.116 56.502 56.400 -0.024 0.000 0.931 98 E CB 0.197 29.884 29.700 -0.022 0.000 0.954 98 E HN 0.822 nan 8.360 nan 0.000 0.439 99 E N -0.842 119.342 120.200 -0.027 0.000 3.170 99 E HA -0.346 4.004 4.350 -0.000 0.000 0.284 99 E C 0.590 177.167 176.600 -0.039 0.000 0.967 99 E CA 0.652 57.032 56.400 -0.032 0.000 0.919 99 E CB -1.728 27.950 29.700 -0.037 0.000 1.469 99 E HN 0.561 nan 8.360 nan 0.000 0.444 100 A N 1.454 124.253 122.820 -0.034 0.000 1.874 100 A HA -0.207 4.113 4.320 -0.000 0.000 0.214 100 A C 1.984 179.549 177.584 -0.031 0.000 1.189 100 A CA 1.487 53.501 52.037 -0.038 0.000 0.615 100 A CB -0.289 18.694 19.000 -0.028 0.000 0.830 100 A HN 0.452 nan 8.150 nan 0.000 0.443 101 D N 1.867 122.256 120.400 -0.020 0.000 2.160 101 D HA -0.281 4.359 4.640 -0.000 0.000 0.189 101 D C 0.928 177.218 176.300 -0.017 0.000 1.003 101 D CA 1.736 55.728 54.000 -0.012 0.000 0.846 101 D CB -1.157 39.637 40.800 -0.009 0.000 0.949 101 D HN 0.624 nan 8.370 nan 0.000 0.446 102 D N 1.060 121.445 120.400 -0.024 0.000 2.378 102 D HA 0.114 4.754 4.640 -0.000 0.000 0.227 102 D C 0.831 177.106 176.300 -0.041 0.000 1.012 102 D CA 0.273 54.257 54.000 -0.027 0.000 0.905 102 D CB -0.063 40.721 40.800 -0.027 0.000 0.895 102 D HN 0.353 nan 8.370 nan 0.000 0.532 103 A N 0.584 123.371 122.820 -0.055 0.000 2.242 103 A HA 0.160 4.480 4.320 -0.000 0.000 0.304 103 A C 0.822 178.353 177.584 -0.089 0.000 1.100 103 A CA -0.500 51.481 52.037 -0.093 0.000 0.860 103 A CB 0.944 19.867 19.000 -0.128 0.000 1.168 103 A HN -0.063 nan 8.150 nan 0.000 0.503 104 D N -1.521 118.784 120.400 -0.159 0.000 2.349 104 D HA 0.167 4.807 4.640 -0.000 0.000 0.224 104 D C -0.874 175.434 176.300 0.012 0.000 1.029 104 D CA 1.248 55.192 54.000 -0.093 0.000 0.879 104 D CB -0.087 40.645 40.800 -0.113 0.000 0.906 104 D HN 0.493 nan 8.370 nan 0.000 0.528 105 Y N -4.420 115.866 120.300 -0.025 0.000 2.964 105 Y HA 0.103 4.653 4.550 -0.000 0.000 0.418 105 Y C -2.070 173.799 175.900 -0.051 0.000 1.069 105 Y CA -1.301 56.780 58.100 -0.032 0.000 1.592 105 Y CB -0.137 38.307 38.460 -0.026 0.000 1.641 105 Y HN -0.328 nan 8.280 nan 0.000 0.577 106 V N 3.143 123.194 119.914 0.229 0.000 2.407 106 V HA 0.556 4.676 4.120 -0.000 0.000 0.278 106 V C -0.151 175.998 176.094 0.091 0.000 1.037 106 V CA -0.472 61.876 62.300 0.079 0.000 0.900 106 V CB 1.363 33.182 31.823 -0.007 0.000 0.983 106 V HN 0.742 nan 8.190 nan 0.000 0.459 107 K N 4.017 124.425 120.400 0.015 0.000 2.345 107 K HA 0.699 5.019 4.320 -0.000 0.000 0.255 107 K C -1.536 174.958 176.600 -0.177 0.000 0.934 107 K CA -0.556 55.694 56.287 -0.061 0.000 0.801 107 K CB 2.169 34.735 32.500 0.109 0.000 1.137 107 K HN 0.441 nan 8.250 nan 0.000 0.424 108 V N 5.823 125.528 119.914 -0.348 0.000 2.439 108 V HA 0.382 4.502 4.120 -0.000 0.000 0.282 108 V C -0.210 175.843 176.094 -0.068 0.000 1.039 108 V CA -0.707 61.449 62.300 -0.241 0.000 0.913 108 V CB 1.216 32.815 31.823 -0.373 0.000 0.983 108 V HN 0.688 nan 8.190 nan 0.000 0.460 109 L N 3.521 124.731 121.223 -0.020 0.000 2.330 109 L HA 0.654 4.994 4.340 -0.000 0.000 0.271 109 L C 0.977 177.867 176.870 0.033 0.000 1.013 109 L CA -0.594 54.255 54.840 0.015 0.000 0.816 109 L CB 1.600 43.659 42.059 0.001 0.000 1.287 109 L HN 0.720 nan 8.230 nan 0.000 0.435 110 G N 1.320 110.145 108.800 0.041 0.000 3.860 110 G HA2 0.503 4.463 3.960 -0.000 0.000 0.269 110 G HA3 0.503 4.463 3.960 -0.000 0.000 0.269 110 G C -0.088 174.824 174.900 0.020 0.000 1.112 110 G CA -0.099 45.024 45.100 0.039 0.000 1.674 110 G HN 0.615 nan 8.290 nan 0.000 0.628 111 A N 0.707 123.534 122.820 0.011 0.000 2.260 111 A HA 0.924 5.244 4.320 -0.000 0.000 0.314 111 A C 0.866 178.448 177.584 -0.003 0.000 1.257 111 A CA 0.287 52.326 52.037 0.003 0.000 0.871 111 A CB 0.605 19.604 19.000 -0.002 0.000 1.166 111 A HN 2.005 nan 8.150 nan 0.000 0.522 112 G N 1.738 110.534 108.800 -0.005 0.000 2.548 112 G HA2 -0.052 3.907 3.960 -0.000 0.000 0.208 112 G HA3 -0.052 3.907 3.960 -0.000 0.000 0.208 112 G C -0.421 174.470 174.900 -0.014 0.000 1.308 112 G CA -0.133 44.960 45.100 -0.012 0.000 0.924 112 G HN 0.977 nan 8.290 nan 0.000 0.540 113 Q N -1.550 118.235 119.800 -0.026 0.000 2.194 113 Q HA 0.702 5.042 4.340 -0.000 0.000 0.245 113 Q C -0.439 175.531 176.000 -0.050 0.000 0.993 113 Q CA -0.823 54.960 55.803 -0.034 0.000 0.930 113 Q CB 2.273 30.986 28.738 -0.040 0.000 1.238 113 Q HN 0.745 nan 8.270 nan 0.000 0.486 114 V N 1.339 121.220 119.914 -0.056 0.000 2.462 114 V HA 0.319 4.439 4.120 -0.000 0.000 0.288 114 V C -0.171 175.857 176.094 -0.111 0.000 1.020 114 V CA -0.602 61.653 62.300 -0.075 0.000 0.857 114 V CB 1.234 33.045 31.823 -0.019 0.000 1.013 114 V HN 0.701 nan 8.190 nan 0.000 0.431 115 R N 2.024 122.364 120.500 -0.267 0.000 2.388 115 R HA 0.339 4.679 4.340 -0.000 0.000 0.247 115 R C -0.172 175.998 176.300 -0.216 0.000 0.931 115 R CA -0.014 55.911 56.100 -0.290 0.000 1.082 115 R CB 0.201 30.288 30.300 -0.354 0.000 1.135 115 R HN 0.706 nan 8.270 nan 0.000 0.525 116 H N 0.035 119.156 119.070 0.086 0.000 2.977 116 H HA 0.125 4.681 4.556 -0.000 0.000 0.350 116 H C -0.683 174.733 175.328 0.146 0.000 1.238 116 H CA -1.427 54.714 56.048 0.156 0.000 1.124 116 H CB 0.823 30.751 29.762 0.277 0.000 1.866 116 H HN 0.101 nan 8.280 nan 0.000 0.550 117 E N 1.957 122.337 120.200 0.300 0.000 2.129 117 E HA 0.465 4.815 4.350 -0.000 0.000 0.283 117 E C -0.715 176.029 176.600 0.240 0.000 1.080 117 E CA -0.324 56.185 56.400 0.180 0.000 0.867 117 E CB 0.555 30.310 29.700 0.092 0.000 1.056 117 E HN 0.256 nan 8.360 nan 0.000 0.404 118 L N 2.926 124.262 121.223 0.189 0.000 2.342 118 L HA 0.423 4.763 4.340 -0.000 0.000 0.271 118 L C -0.229 176.715 176.870 0.124 0.000 1.008 118 L CA -1.016 53.942 54.840 0.196 0.000 0.818 118 L CB 2.337 44.498 42.059 0.170 0.000 1.296 118 L HN 0.544 nan 8.230 nan 0.000 0.427 119 T N 3.616 118.246 114.554 0.128 0.000 3.154 119 T HA 0.485 4.835 4.350 -0.000 0.000 0.381 119 T C -0.181 174.584 174.700 0.109 0.000 1.368 119 T CA -0.363 61.789 62.100 0.086 0.000 1.155 119 T CB -0.043 68.868 68.868 0.072 0.000 1.120 119 T HN 0.233 nan 8.240 nan 0.000 0.570 120 L N 3.579 124.876 121.223 0.124 0.000 2.292 120 L HA 0.600 4.940 4.340 -0.000 0.000 0.284 120 L C -0.061 176.978 176.870 0.281 0.000 1.065 120 L CA -0.739 54.230 54.840 0.215 0.000 0.806 120 L CB 1.083 43.345 42.059 0.338 0.000 1.175 120 L HN 0.435 nan 8.230 nan 0.000 0.431 121 I N 3.055 123.783 120.570 0.263 0.000 2.418 121 I HA 0.711 4.881 4.170 -0.000 0.000 0.287 121 I C -0.141 176.113 176.117 0.228 0.000 1.008 121 I CA -0.186 61.273 61.300 0.265 0.000 1.104 121 I CB 1.774 39.858 38.000 0.139 0.000 1.264 121 I HN 0.757 nan 8.210 nan 0.000 0.438 122 A N 4.559 127.545 122.820 0.277 0.000 2.588 122 A HA 0.442 4.762 4.320 -0.000 0.000 0.290 122 A C -0.185 177.425 177.584 0.043 0.000 1.136 122 A CA -0.568 51.460 52.037 -0.015 0.000 0.681 122 A CB 1.296 20.032 19.000 -0.441 0.000 1.282 122 A HN 0.631 nan 8.150 nan 0.000 0.421 123 D N -0.140 120.241 120.400 -0.032 0.000 2.277 123 D HA 0.086 4.725 4.640 -0.000 0.000 0.208 123 D C -0.403 175.854 176.300 -0.072 0.000 0.962 123 D CA 1.765 55.749 54.000 -0.027 0.000 0.865 123 D CB 0.369 41.153 40.800 -0.027 0.000 0.939 123 D HN 0.554 nan 8.370 nan 0.000 0.510 124 D N -1.719 118.591 120.400 -0.150 0.000 2.663 124 D HA 0.320 4.960 4.640 -0.000 0.000 0.233 124 D C -1.773 174.357 176.300 -0.284 0.000 1.240 124 D CA -0.564 53.393 54.000 -0.071 0.000 0.774 124 D CB 1.125 41.857 40.800 -0.114 0.000 1.443 124 D HN -0.311 nan 8.370 nan 0.000 0.441 125 F N 0.486 120.441 119.950 0.008 0.000 2.613 125 F HA 0.532 5.059 4.527 -0.000 0.000 0.314 125 F C 0.816 176.625 175.800 0.015 0.000 1.075 125 F CA -0.769 57.242 58.000 0.018 0.000 0.945 125 F CB 1.858 40.865 39.000 0.011 0.000 1.310 125 F HN 0.278 nan 8.300 nan 0.000 0.467 126 S N -0.407 115.412 115.700 0.198 0.000 2.652 126 S HA 0.254 4.724 4.470 -0.000 0.000 0.267 126 S C 0.979 175.648 174.600 0.114 0.000 1.201 126 S CA -0.315 57.956 58.200 0.119 0.000 0.996 126 S CB 1.124 64.371 63.200 0.079 0.000 1.054 126 S HN 0.818 nan 8.310 nan 0.000 0.561 127 E N 0.607 120.849 120.200 0.070 0.000 2.028 127 E HA -0.043 4.306 4.350 -0.000 0.000 0.190 127 E C 2.093 178.721 176.600 0.047 0.000 0.984 127 E CA 0.940 57.369 56.400 0.049 0.000 0.800 127 E CB -1.028 28.692 29.700 0.033 0.000 0.758 127 E HN 0.864 nan 8.360 nan 0.000 0.448 128 G N 0.391 109.218 108.800 0.045 0.000 2.501 128 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 128 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 128 G C 1.475 176.406 174.900 0.053 0.000 1.114 128 G CA 0.874 45.998 45.100 0.039 0.000 0.757 128 G HN 0.394 nan 8.290 nan 0.000 0.559 129 A N 0.699 123.571 122.820 0.086 0.000 1.874 129 A HA 0.179 4.499 4.320 -0.000 0.000 0.214 129 A C 2.395 180.043 177.584 0.106 0.000 1.189 129 A CA 1.293 53.407 52.037 0.128 0.000 0.615 129 A CB -0.274 18.859 19.000 0.221 0.000 0.830 129 A HN 0.309 nan 8.150 nan 0.000 0.443 130 R N 0.102 120.645 120.500 0.071 0.000 2.088 130 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 130 R C 2.199 178.489 176.300 -0.017 0.000 1.136 130 R CA 1.908 57.991 56.100 -0.029 0.000 0.926 130 R CB -0.463 29.809 30.300 -0.046 0.000 0.837 130 R HN 0.679 nan 8.270 nan 0.000 0.429 131 E N 0.697 120.898 120.200 0.002 0.000 2.019 131 E HA -0.281 4.069 4.350 -0.000 0.000 0.208 131 E C 1.982 178.586 176.600 0.006 0.000 1.030 131 E CA 1.628 58.029 56.400 0.002 0.000 0.856 131 E CB -0.173 29.531 29.700 0.008 0.000 0.781 131 E HN 0.240 nan 8.360 nan 0.000 0.471 132 K N 0.277 120.686 120.400 0.016 0.000 2.127 132 K HA -0.239 4.081 4.320 -0.000 0.000 0.212 132 K C 2.181 178.792 176.600 0.018 0.000 1.050 132 K CA 1.844 58.141 56.287 0.017 0.000 0.929 132 K CB -0.315 32.198 32.500 0.022 0.000 0.715 132 K HN 0.034 nan 8.250 nan 0.000 0.457 133 V N 1.210 121.138 119.914 0.022 0.000 2.379 133 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 133 V C 1.795 177.895 176.094 0.010 0.000 1.044 133 V CA 1.717 64.031 62.300 0.024 0.000 1.036 133 V CB -0.377 31.462 31.823 0.027 0.000 0.664 133 V HN 0.341 nan 8.190 nan 0.000 0.453 134 E N 0.500 120.696 120.200 -0.007 0.000 2.274 134 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 134 E C 2.193 178.793 176.600 0.000 0.000 0.996 134 E CA 0.856 57.250 56.400 -0.011 0.000 0.840 134 E CB -0.268 29.417 29.700 -0.025 0.000 0.772 134 E HN 0.638 nan 8.360 nan 0.000 0.491 135 G N 0.801 109.604 108.800 0.005 0.000 2.650 135 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.214 135 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.214 135 G C 1.196 176.105 174.900 0.015 0.000 1.136 135 G CA 0.454 45.559 45.100 0.008 0.000 0.789 135 G HN 0.254 nan 8.290 nan 0.000 0.536 136 A N -0.131 122.702 122.820 0.022 0.000 2.500 136 A HA 0.556 4.876 4.320 -0.000 0.000 0.267 136 A C 1.462 179.072 177.584 0.043 0.000 1.290 136 A CA 0.665 52.723 52.037 0.036 0.000 0.928 136 A CB -0.414 18.612 19.000 0.043 0.000 1.066 136 A HN 1.420 nan 8.150 nan 0.000 0.516 137 G N -0.728 108.088 108.800 0.027 0.000 2.353 137 G HA2 0.148 4.108 3.960 -0.000 0.000 0.294 137 G HA3 0.148 4.108 3.960 -0.000 0.000 0.294 137 G C 0.434 175.350 174.900 0.027 0.000 1.077 137 G CA 0.407 45.520 45.100 0.022 0.000 1.098 137 G HN 1.425 nan 8.290 nan 0.000 0.511 138 G N -1.015 107.798 108.800 0.020 0.000 2.816 138 G HA2 1.001 4.961 3.960 -0.000 0.000 0.288 138 G HA3 1.001 4.961 3.960 -0.000 0.000 0.288 138 G C -0.169 174.726 174.900 -0.008 0.000 1.334 138 G CA 0.331 45.445 45.100 0.023 0.000 0.978 138 G HN 1.678 nan 8.290 nan 0.000 0.493 139 S N -1.758 113.934 115.700 -0.014 0.000 2.570 139 S HA 0.709 5.179 4.470 -0.000 0.000 0.286 139 S C -1.290 173.247 174.600 -0.104 0.000 1.099 139 S CA -0.755 57.412 58.200 -0.054 0.000 0.913 139 S CB 2.105 65.284 63.200 -0.035 0.000 1.085 139 S HN 0.735 nan 8.310 nan 0.000 0.480 140 V N 2.155 121.942 119.914 -0.210 0.000 2.325 140 V HA 0.398 4.518 4.120 -0.000 0.000 0.280 140 V C -0.539 175.343 176.094 -0.355 0.000 1.016 140 V CA -0.440 61.590 62.300 -0.450 0.000 0.818 140 V CB 1.006 32.346 31.823 -0.806 0.000 1.019 140 V HN 0.964 nan 8.190 nan 0.000 0.434 141 E N 3.922 124.019 120.200 -0.172 0.000 2.115 141 E HA 0.353 4.703 4.350 -0.000 0.000 0.282 141 E C -0.771 175.858 176.600 0.049 0.000 0.987 141 E CA -0.829 55.541 56.400 -0.051 0.000 0.797 141 E CB 2.044 31.752 29.700 0.013 0.000 1.086 141 E HN 0.372 nan 8.360 nan 0.000 0.397 142 L N 3.688 124.933 121.223 0.036 0.000 2.313 142 L HA 0.123 4.462 4.340 -0.000 0.000 0.282 142 L C 0.122 177.052 176.870 0.101 0.000 1.092 142 L CA 0.369 55.291 54.840 0.137 0.000 0.831 142 L CB 0.824 42.928 42.059 0.076 0.000 1.159 142 L HN 0.467 nan 8.230 nan 0.000 0.442 143 T N 3.737 118.364 114.554 0.122 0.000 2.788 143 T HA -0.038 4.312 4.350 -0.000 0.000 0.333 143 T C 1.083 175.806 174.700 0.038 0.000 1.090 143 T CA 0.109 62.251 62.100 0.070 0.000 1.094 143 T CB 0.246 69.150 68.868 0.060 0.000 0.999 143 T HN 0.640 nan 8.240 nan 0.000 0.549 144 D N 0.687 121.104 120.400 0.028 0.000 2.123 144 D HA -0.120 4.520 4.640 -0.000 0.000 0.196 144 D C 2.151 178.455 176.300 0.007 0.000 0.992 144 D CA 0.781 54.791 54.000 0.017 0.000 0.833 144 D CB -0.171 40.639 40.800 0.017 0.000 0.954 144 D HN 0.375 nan 8.370 nan 0.000 0.455 145 L N 1.237 122.464 121.223 0.007 0.000 2.079 145 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 145 L C 2.297 179.143 176.870 -0.041 0.000 1.081 145 L CA 1.508 56.342 54.840 -0.009 0.000 0.752 145 L CB -0.539 41.522 42.059 0.004 0.000 0.896 145 L HN 0.031 nan 8.230 nan 0.000 0.433 146 G N -0.662 108.122 108.800 -0.027 0.000 2.615 146 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.213 146 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.213 146 G C 0.902 175.783 174.900 -0.032 0.000 1.135 146 G CA 0.229 45.307 45.100 -0.037 0.000 0.772 146 G HN 0.554 nan 8.290 nan 0.000 0.542 147 E N 0.328 120.514 120.200 -0.024 0.000 2.322 147 E HA 0.048 4.398 4.350 -0.000 0.000 0.195 147 E C 1.119 177.702 176.600 -0.028 0.000 1.198 147 E CA -0.050 56.339 56.400 -0.019 0.000 1.132 147 E CB 0.058 29.752 29.700 -0.009 0.000 1.213 147 E HN 0.643 nan 8.360 nan 0.000 0.450 148 E N 0.498 120.668 120.200 -0.049 0.000 2.447 148 E HA 0.034 4.384 4.350 -0.000 0.000 0.195 148 E C 0.319 176.896 176.600 -0.039 0.000 1.028 148 E CA -0.076 56.292 56.400 -0.052 0.000 0.876 148 E CB 0.350 29.993 29.700 -0.095 0.000 0.885 148 E HN 0.010 nan 8.360 nan 0.000 0.500 149 R N 2.330 122.811 120.500 -0.033 0.000 2.402 149 R HA 0.168 4.508 4.340 -0.000 0.000 0.331 149 R C -0.037 176.256 176.300 -0.012 0.000 1.040 149 R CA 0.533 56.621 56.100 -0.020 0.000 0.980 149 R CB 0.033 30.326 30.300 -0.012 0.000 0.967 149 R HN 0.283 nan 8.270 nan 0.000 0.440 150 Q N 0.000 119.795 119.800 -0.009 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.800 55.803 -0.005 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