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 3i55_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 0.000 174.696 174.700 -0.006 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 2.355 118.053 115.700 -0.004 0.000 2.617 2 S HA 0.376 4.846 4.470 -0.000 0.000 0.259 2 S C 1.512 176.108 174.600 -0.008 0.000 1.301 2 S CA -0.525 57.673 58.200 -0.004 0.000 0.984 2 S CB 1.350 64.550 63.200 0.000 0.000 0.954 2 S HN 0.753 nan 8.310 nan 0.000 0.572 3 K N 0.820 121.216 120.400 -0.007 0.000 1.980 3 K HA -0.068 4.252 4.320 -0.000 0.000 0.208 3 K C 2.168 178.758 176.600 -0.017 0.000 1.043 3 K CA 1.160 57.440 56.287 -0.012 0.000 0.938 3 K CB -0.466 32.031 32.500 -0.006 0.000 0.724 3 K HN 0.632 nan 8.250 nan 0.000 0.438 4 K N 0.743 121.143 120.400 0.000 0.000 2.097 4 K HA -0.268 4.052 4.320 -0.000 0.000 0.214 4 K C 2.138 178.735 176.600 -0.006 0.000 1.052 4 K CA 2.004 58.300 56.287 0.014 0.000 0.932 4 K CB -0.213 32.307 32.500 0.034 0.000 0.716 4 K HN -0.011 nan 8.250 nan 0.000 0.455 5 K N 1.329 121.726 120.400 -0.005 0.000 2.160 5 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 5 K C 1.609 178.192 176.600 -0.029 0.000 1.047 5 K CA 1.521 57.802 56.287 -0.009 0.000 0.930 5 K CB -0.020 32.477 32.500 -0.006 0.000 0.720 5 K HN 0.125 nan 8.250 nan 0.000 0.450 6 R N -0.365 120.108 120.500 -0.045 0.000 2.317 6 R HA 0.079 4.419 4.340 -0.000 0.000 0.208 6 R C 1.574 177.806 176.300 -0.113 0.000 0.914 6 R CA 0.101 56.165 56.100 -0.060 0.000 1.060 6 R CB 0.179 30.451 30.300 -0.047 0.000 1.015 6 R HN 0.203 nan 8.270 nan 0.000 0.498 7 Q N 0.659 120.351 119.800 -0.181 0.000 2.226 7 Q HA -0.044 4.295 4.340 -0.000 0.000 0.204 7 Q C 0.443 176.193 176.000 -0.415 0.000 0.975 7 Q CA 0.805 56.353 55.803 -0.425 0.000 0.866 7 Q CB -0.031 28.259 28.738 -0.748 0.000 0.915 7 Q HN 0.062 nan 8.270 nan 0.000 0.440 8 R N 0.670 121.068 120.500 -0.170 0.000 2.507 8 R HA 0.111 4.451 4.340 -0.000 0.000 0.341 8 R C 0.927 177.201 176.300 -0.044 0.000 0.960 8 R CA 1.001 57.073 56.100 -0.046 0.000 1.032 8 R CB -0.492 29.810 30.300 0.004 0.000 0.933 8 R HN 0.502 nan 8.270 nan 0.000 0.418 9 G N 0.935 109.724 108.800 -0.019 0.000 2.336 9 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.194 9 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.194 9 G C 0.857 175.749 174.900 -0.014 0.000 0.999 9 G CA 0.252 45.346 45.100 -0.009 0.000 0.669 9 G HN 0.548 nan 8.290 nan 0.000 0.482 10 S N 0.614 116.282 115.700 -0.055 0.000 2.453 10 S HA 0.066 4.536 4.470 -0.000 0.000 0.231 10 S C 1.717 176.341 174.600 0.041 0.000 1.005 10 S CA 1.662 59.840 58.200 -0.035 0.000 0.949 10 S CB 0.075 63.211 63.200 -0.107 0.000 0.774 10 S HN 1.641 nan 8.310 nan 0.000 0.510 11 R N 0.174 120.734 120.500 0.100 0.000 1.680 11 R HA -0.272 4.067 4.340 -0.000 0.000 0.092 11 R C 1.205 177.624 176.300 0.198 0.000 0.930 11 R CA 2.561 58.742 56.100 0.136 0.000 1.943 11 R CB -2.762 27.583 30.300 0.075 0.000 0.490 11 R HN 0.652 nan 8.270 nan 0.000 0.707 12 T N -2.049 112.603 114.554 0.163 0.000 3.107 12 T HA 0.173 4.522 4.350 -0.000 0.000 0.249 12 T C 0.428 175.263 174.700 0.226 0.000 1.096 12 T CA 0.494 62.695 62.100 0.168 0.000 1.012 12 T CB -0.280 68.659 68.868 0.118 0.000 0.977 12 T HN 0.582 nan 8.240 nan 0.000 0.527 13 H N 1.405 120.493 119.070 0.030 0.000 2.557 13 H HA -0.240 4.316 4.556 -0.000 0.000 0.319 13 H C 1.672 177.014 175.328 0.023 0.000 1.102 13 H CA 0.626 56.687 56.048 0.023 0.000 1.126 13 H CB -1.567 28.208 29.762 0.021 0.000 1.498 13 H HN 0.788 nan 8.280 nan 0.000 0.411 14 G N -1.483 107.368 108.800 0.086 0.000 2.304 14 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.252 14 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.252 14 G C 1.454 176.399 174.900 0.074 0.000 1.014 14 G CA 0.885 46.023 45.100 0.063 0.000 0.619 14 G HN 0.812 nan 8.290 nan 0.000 0.525 15 G N 0.057 108.915 108.800 0.098 0.000 2.513 15 G HA2 0.304 4.264 3.960 -0.000 0.000 0.219 15 G HA3 0.304 4.264 3.960 -0.000 0.000 0.219 15 G C 2.031 176.983 174.900 0.087 0.000 1.160 15 G CA 2.424 47.584 45.100 0.099 0.000 0.767 15 G HN 2.344 nan 8.290 nan 0.000 0.571 16 G N -1.320 107.526 108.800 0.075 0.000 2.713 16 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.215 16 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.215 16 G C 0.314 175.254 174.900 0.067 0.000 1.265 16 G CA 0.596 45.732 45.100 0.059 0.000 1.204 16 G HN 1.177 nan 8.290 nan 0.000 0.545 17 S N 1.391 117.122 115.700 0.053 0.000 2.488 17 S HA 0.331 4.801 4.470 -0.000 0.000 0.278 17 S C 1.693 176.348 174.600 0.092 0.000 1.259 17 S CA 0.797 59.044 58.200 0.079 0.000 1.061 17 S CB 0.308 63.534 63.200 0.044 0.000 0.910 17 S HN 1.414 nan 8.310 nan 0.000 0.491 18 H N 4.862 123.941 119.070 0.015 0.000 2.550 18 H HA -0.042 4.514 4.556 -0.000 0.000 0.292 18 H C 0.761 176.095 175.328 0.010 0.000 1.072 18 H CA 1.537 57.596 56.048 0.019 0.000 1.217 18 H CB -0.027 29.745 29.762 0.017 0.000 1.355 18 H HN 0.665 nan 8.280 nan 0.000 0.586 19 K N -0.103 120.086 120.400 -0.351 0.000 2.404 19 K HA 0.043 4.363 4.320 -0.000 0.000 0.194 19 K C 1.228 177.703 176.600 -0.209 0.000 1.023 19 K CA -0.023 56.041 56.287 -0.371 0.000 1.094 19 K CB 0.459 32.864 32.500 -0.158 0.000 0.841 19 K HN 0.275 nan 8.250 nan 0.000 0.523 20 N N 1.400 120.013 118.700 -0.146 0.000 2.178 20 N HA -0.041 4.699 4.740 -0.000 0.000 0.189 20 N C 0.460 175.985 175.510 0.025 0.000 1.048 20 N CA 0.791 53.736 53.050 -0.175 0.000 0.855 20 N CB -0.133 38.292 38.487 -0.102 0.000 1.028 20 N HN -0.008 nan 8.380 nan 0.000 0.441 21 R N 2.094 122.697 120.500 0.172 0.000 4.432 21 R HA 0.044 4.384 4.340 -0.000 0.000 0.165 21 R C 0.899 177.257 176.300 0.097 0.000 1.929 21 R CA 0.226 56.458 56.100 0.220 0.000 1.469 21 R CB -0.037 30.321 30.300 0.096 0.000 1.368 21 R HN 0.247 nan 8.270 nan 0.000 0.811 22 R N -0.491 120.074 120.500 0.109 0.000 1.686 22 R HA 0.248 4.588 4.340 -0.000 0.000 0.125 22 R C 1.285 177.610 176.300 0.041 0.000 2.019 22 R CA 0.213 56.333 56.100 0.034 0.000 1.817 22 R CB -0.174 30.123 30.300 -0.005 0.000 1.257 22 R HN 0.376 nan 8.270 nan 0.000 0.504 23 G N -0.898 107.928 108.800 0.043 0.000 2.736 23 G HA2 0.382 4.342 3.960 -0.000 0.000 0.229 23 G HA3 0.382 4.342 3.960 -0.000 0.000 0.229 23 G C 0.306 175.237 174.900 0.051 0.000 1.380 23 G CA 0.114 45.234 45.100 0.034 0.000 1.040 23 G HN 0.447 nan 8.290 nan 0.000 0.568 24 A N -0.904 121.937 122.820 0.036 0.000 2.209 24 A HA 0.215 4.535 4.320 -0.000 0.000 0.212 24 A C 2.338 179.958 177.584 0.060 0.000 1.158 24 A CA 1.791 53.852 52.037 0.040 0.000 0.742 24 A CB -0.733 18.284 19.000 0.029 0.000 0.790 24 A HN 0.908 nan 8.150 nan 0.000 0.472 25 G N -1.071 107.765 108.800 0.060 0.000 2.418 25 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 25 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 25 G C 1.555 176.520 174.900 0.107 0.000 1.158 25 G CA 1.159 46.291 45.100 0.054 0.000 0.771 25 G HN 0.638 nan 8.290 nan 0.000 0.545 26 H N 1.446 120.516 119.070 0.000 0.000 2.422 26 H HA 0.038 4.594 4.556 -0.000 0.000 0.298 26 H C 2.358 177.698 175.328 0.021 0.000 1.098 26 H CA 1.136 57.187 56.048 0.004 0.000 1.315 26 H CB 0.017 29.776 29.762 -0.005 0.000 1.382 26 H HN 0.334 nan 8.280 nan 0.000 0.523 27 R N -1.026 119.556 120.500 0.136 0.000 2.317 27 R HA 0.153 4.493 4.340 -0.000 0.000 0.208 27 R C 1.206 177.573 176.300 0.112 0.000 0.914 27 R CA 0.514 56.652 56.100 0.063 0.000 1.060 27 R CB 0.523 30.827 30.300 0.007 0.000 1.015 27 R HN 0.401 nan 8.270 nan 0.000 0.498 28 G N 0.702 109.588 108.800 0.143 0.000 2.143 28 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.249 28 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.249 28 G C 0.348 175.389 174.900 0.236 0.000 0.981 28 G CA -0.075 45.153 45.100 0.212 0.000 0.665 28 G HN 0.784 nan 8.290 nan 0.000 0.528 29 G N -1.654 107.222 108.800 0.127 0.000 2.465 29 G HA2 0.317 4.276 3.960 -0.000 0.000 0.681 29 G HA3 0.317 4.276 3.960 -0.000 0.000 0.681 29 G C -0.444 174.499 174.900 0.071 0.000 1.340 29 G CA -0.199 44.961 45.100 0.100 0.000 0.884 29 G HN 0.727 nan 8.290 nan 0.000 0.650 30 R N 0.875 121.406 120.500 0.050 0.000 2.401 30 R HA 0.466 4.806 4.340 -0.000 0.000 0.299 30 R C 1.424 177.746 176.300 0.037 0.000 1.064 30 R CA 1.287 57.408 56.100 0.036 0.000 1.000 30 R CB 0.725 31.040 30.300 0.026 0.000 0.973 30 R HN 2.259 nan 8.270 nan 0.000 0.438 31 G N 3.159 111.978 108.800 0.031 0.000 2.531 31 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.274 31 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.274 31 G C 0.159 175.087 174.900 0.047 0.000 1.159 31 G CA 0.159 45.279 45.100 0.032 0.000 0.969 31 G HN 0.668 nan 8.290 nan 0.000 0.554 32 D N 2.666 123.098 120.400 0.054 0.000 2.323 32 D HA 0.408 5.048 4.640 -0.000 0.000 0.239 32 D C 1.563 177.887 176.300 0.041 0.000 1.129 32 D CA 0.908 54.958 54.000 0.082 0.000 0.865 32 D CB -0.486 40.373 40.800 0.098 0.000 0.913 32 D HN 0.891 nan 8.370 nan 0.000 0.517 33 A N -0.139 122.704 122.820 0.037 0.000 2.632 33 A HA 0.214 4.534 4.320 -0.000 0.000 0.229 33 A C 1.635 179.198 177.584 -0.035 0.000 1.047 33 A CA 0.838 52.901 52.037 0.044 0.000 0.754 33 A CB -0.101 18.959 19.000 0.100 0.000 0.969 33 A HN 0.397 nan 8.150 nan 0.000 0.509 34 G N 1.905 110.716 108.800 0.018 0.000 2.402 34 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.300 34 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.300 34 G C 0.734 175.443 174.900 -0.318 0.000 0.987 34 G CA 1.215 46.267 45.100 -0.081 0.000 0.881 34 G HN 1.672 nan 8.290 nan 0.000 0.512 35 R N 0.238 120.584 120.500 -0.258 0.000 2.397 35 R HA 0.022 4.362 4.340 -0.000 0.000 0.213 35 R C 1.261 177.340 176.300 -0.368 0.000 1.102 35 R CA 1.811 57.622 56.100 -0.482 0.000 1.040 35 R CB -0.132 30.084 30.300 -0.140 0.000 0.844 35 R HN 0.515 nan 8.270 nan 0.000 0.478 36 D N -2.077 118.218 120.400 -0.175 0.000 2.562 36 D HA 0.131 4.771 4.640 -0.000 0.000 0.246 36 D C 0.279 176.555 176.300 -0.039 0.000 1.347 36 D CA -0.382 53.576 54.000 -0.069 0.000 0.800 36 D CB 0.353 41.121 40.800 -0.054 0.000 1.111 36 D HN 0.008 nan 8.370 nan 0.000 0.508 37 K N 0.526 120.916 120.400 -0.017 0.000 3.332 37 K HA 0.094 4.414 4.320 -0.000 0.000 0.254 37 K C 1.946 178.645 176.600 0.164 0.000 1.304 37 K CA 0.219 56.556 56.287 0.083 0.000 1.215 37 K CB -0.385 32.222 32.500 0.179 0.000 2.064 37 K HN 0.111 nan 8.250 nan 0.000 0.423 38 H N 0.791 119.887 119.070 0.044 0.000 2.403 38 H HA 0.165 4.721 4.556 -0.000 0.000 0.298 38 H C 0.193 175.508 175.328 -0.022 0.000 1.059 38 H CA 0.848 56.921 56.048 0.042 0.000 1.363 38 H CB 0.070 29.851 29.762 0.032 0.000 1.410 38 H HN 0.250 nan 8.280 nan 0.000 0.528 39 E N 0.948 120.790 120.200 -0.597 0.000 2.511 39 E HA 0.093 4.443 4.350 -0.000 0.000 0.214 39 E C 0.344 176.634 176.600 -0.517 0.000 1.062 39 E CA -0.488 55.648 56.400 -0.440 0.000 1.213 39 E CB -0.047 29.395 29.700 -0.430 0.000 1.214 39 E HN 0.462 nan 8.360 nan 0.000 0.441 40 F N -0.413 119.245 119.950 -0.486 0.000 2.456 40 F HA 0.024 4.551 4.527 -0.000 0.000 0.298 40 F C 0.838 176.496 175.800 -0.237 0.000 1.104 40 F CA 0.121 57.854 58.000 -0.444 0.000 1.435 40 F CB -0.264 38.521 39.000 -0.359 0.000 1.078 40 F HN -0.015 nan 8.300 nan 0.000 0.546 41 H N 3.160 121.689 119.070 -0.902 0.000 3.145 41 H HA 0.021 4.577 4.556 -0.000 0.000 0.288 41 H C 0.275 175.569 175.328 -0.057 0.000 0.969 41 H CA 0.813 56.497 56.048 -0.607 0.000 1.444 41 H CB -0.759 28.665 29.762 -0.563 0.000 1.500 41 H HN 0.531 nan 8.280 nan 0.000 0.552 42 N N 1.983 120.771 118.700 0.146 0.000 2.816 42 N HA -0.187 4.553 4.740 -0.000 0.000 0.247 42 N C -1.176 174.404 175.510 0.117 0.000 1.100 42 N CA 0.073 53.196 53.050 0.122 0.000 0.687 42 N CB -1.082 37.436 38.487 0.051 0.000 1.003 42 N HN 0.607 nan 8.380 nan 0.000 0.554 43 H N 0.671 119.771 119.070 0.049 0.000 2.708 43 H HA 0.183 4.739 4.556 -0.000 0.000 0.320 43 H C -0.468 174.888 175.328 0.048 0.000 0.991 43 H CA -0.562 55.509 56.048 0.039 0.000 1.243 43 H CB 0.763 30.549 29.762 0.039 0.000 1.446 43 H HN 0.038 nan 8.280 nan 0.000 0.502 44 E N 5.251 125.500 120.200 0.083 0.000 3.072 44 E HA -0.061 4.288 4.350 -0.000 0.000 0.241 44 E C -1.840 174.809 176.600 0.082 0.000 0.962 44 E CA -0.428 56.010 56.400 0.063 0.000 0.955 44 E CB -0.085 29.630 29.700 0.025 0.000 0.899 44 E HN 0.528 nan 8.360 nan 0.000 0.547 45 P HA -0.120 nan 4.420 nan 0.000 0.268 45 P C 0.272 177.595 177.300 0.039 0.000 1.189 45 P CA 0.299 63.431 63.100 0.054 0.000 0.771 45 P CB 0.611 32.332 31.700 0.036 0.000 0.822 46 L N 1.085 122.324 121.223 0.026 0.000 2.456 46 L HA 0.496 4.836 4.340 -0.000 0.000 0.272 46 L C 1.314 178.193 176.870 0.014 0.000 1.189 46 L CA 0.835 55.687 54.840 0.019 0.000 0.846 46 L CB -0.116 41.948 42.059 0.008 0.000 1.111 46 L HN 0.822 nan 8.230 nan 0.000 0.475 47 G N 2.338 111.147 108.800 0.015 0.000 2.347 47 G HA2 0.074 4.034 3.960 -0.000 0.000 0.321 47 G HA3 0.074 4.034 3.960 -0.000 0.000 0.321 47 G C -1.802 173.108 174.900 0.016 0.000 1.412 47 G CA -0.992 44.116 45.100 0.014 0.000 0.990 47 G HN 0.442 nan 8.290 nan 0.000 0.637 48 K N -0.151 120.259 120.400 0.018 0.000 2.221 48 K HA 0.753 5.073 4.320 -0.000 0.000 0.258 48 K C -0.559 176.056 176.600 0.025 0.000 0.944 48 K CA -0.746 55.554 56.287 0.022 0.000 0.823 48 K CB 2.111 34.626 32.500 0.024 0.000 1.113 48 K HN 0.521 nan 8.250 nan 0.000 0.431 49 S N 1.392 117.108 115.700 0.026 0.000 2.571 49 S HA 0.686 5.156 4.470 -0.000 0.000 0.284 49 S C -0.087 174.536 174.600 0.038 0.000 1.128 49 S CA 0.314 58.532 58.200 0.029 0.000 0.970 49 S CB 1.057 64.267 63.200 0.017 0.000 1.039 49 S HN 0.937 nan 8.310 nan 0.000 0.485 50 G N 3.216 112.056 108.800 0.067 0.000 2.633 50 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.263 50 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.263 50 G C -0.525 174.481 174.900 0.177 0.000 1.310 50 G CA 0.616 45.781 45.100 0.107 0.000 0.914 50 G HN 1.848 nan 8.290 nan 0.000 0.569 51 F N -2.014 117.937 119.950 0.002 0.000 2.692 51 F HA 0.917 5.444 4.527 -0.000 0.000 0.320 51 F C -0.523 175.278 175.800 0.002 0.000 1.123 51 F CA -1.419 56.582 58.000 0.002 0.000 0.961 51 F CB 1.414 40.415 39.000 0.002 0.000 1.383 51 F HN 0.627 nan 8.300 nan 0.000 0.483 52 K N 1.238 121.646 120.400 0.014 0.000 2.426 52 K HA 0.546 4.866 4.320 -0.000 0.000 0.251 52 K C -1.315 175.376 176.600 0.151 0.000 0.941 52 K CA -1.046 55.181 56.287 -0.100 0.000 0.808 52 K CB 2.799 35.280 32.500 -0.031 0.000 1.265 52 K HN 0.612 nan 8.250 nan 0.000 0.432 53 R N 2.222 122.766 120.500 0.074 0.000 2.368 53 R HA 0.279 4.619 4.340 -0.000 0.000 0.302 53 R C -2.285 174.062 176.300 0.080 0.000 1.002 53 R CA -1.983 54.214 56.100 0.162 0.000 0.929 53 R CB 0.564 30.957 30.300 0.156 0.000 1.073 53 R HN 0.414 nan 8.270 nan 0.000 0.464 54 P HA -0.192 nan 4.420 nan 0.000 0.259 54 P C 0.151 177.468 177.300 0.029 0.000 1.155 54 P CA 0.475 63.602 63.100 0.046 0.000 0.759 54 P CB 0.617 32.342 31.700 0.042 0.000 0.753 55 Q N 3.084 122.895 119.800 0.018 0.000 2.173 55 Q HA -0.212 4.128 4.340 -0.000 0.000 0.208 55 Q C 1.408 177.412 176.000 0.007 0.000 0.989 55 Q CA 2.020 57.827 55.803 0.007 0.000 0.872 55 Q CB -0.279 28.461 28.738 0.003 0.000 0.909 55 Q HN 0.688 nan 8.270 nan 0.000 0.420 56 K N -0.326 120.081 120.400 0.011 0.000 2.520 56 K HA 0.188 4.508 4.320 -0.000 0.000 0.205 56 K C 0.572 177.181 176.600 0.016 0.000 1.035 56 K CA 0.089 56.382 56.287 0.011 0.000 1.188 56 K CB 0.567 33.073 32.500 0.010 0.000 0.894 56 K HN -0.119 nan 8.250 nan 0.000 0.497 57 V N 1.086 121.013 119.914 0.021 0.000 3.166 57 V HA 0.089 4.208 4.120 -0.000 0.000 0.332 57 V C -0.501 175.611 176.094 0.029 0.000 1.434 57 V CA -0.415 61.902 62.300 0.028 0.000 1.121 57 V CB 0.059 31.905 31.823 0.038 0.000 1.062 57 V HN 0.336 nan 8.190 nan 0.000 0.489 58 Q N 0.932 120.743 119.800 0.018 0.000 2.333 58 Q HA 0.488 4.828 4.340 -0.000 0.000 0.265 58 Q C -0.656 175.346 176.000 0.003 0.000 0.989 58 Q CA -0.222 55.586 55.803 0.009 0.000 0.842 58 Q CB 2.332 31.067 28.738 -0.005 0.000 1.262 58 Q HN 0.457 nan 8.270 nan 0.000 0.451 59 E N 2.132 122.339 120.200 0.011 0.000 2.167 59 E HA 0.099 4.449 4.350 -0.000 0.000 0.284 59 E C -0.824 175.735 176.600 -0.068 0.000 1.016 59 E CA -0.142 56.259 56.400 0.002 0.000 0.817 59 E CB 1.033 30.783 29.700 0.084 0.000 1.080 59 E HN 0.388 nan 8.360 nan 0.000 0.397 60 E N 2.785 122.911 120.200 -0.123 0.000 2.101 60 E HA 0.373 4.723 4.350 -0.000 0.000 0.260 60 E C -1.266 175.154 176.600 -0.302 0.000 0.897 60 E CA -0.590 55.711 56.400 -0.165 0.000 0.744 60 E CB 0.859 30.494 29.700 -0.109 0.000 1.140 60 E HN 0.550 nan 8.360 nan 0.000 0.419 61 A N 3.020 125.568 122.820 -0.453 0.000 2.354 61 A HA 0.635 4.955 4.320 -0.000 0.000 0.269 61 A C -0.047 177.328 177.584 -0.348 0.000 1.109 61 A CA -0.206 51.407 52.037 -0.707 0.000 0.800 61 A CB 0.979 19.337 19.000 -1.070 0.000 1.045 61 A HN 0.654 nan 8.150 nan 0.000 0.489 62 A N 2.428 125.080 122.820 -0.280 0.000 2.279 62 A HA 0.588 4.908 4.320 -0.000 0.000 0.306 62 A C 0.638 178.161 177.584 -0.102 0.000 1.300 62 A CA 0.217 52.167 52.037 -0.145 0.000 0.925 62 A CB -0.484 18.454 19.000 -0.104 0.000 1.152 62 A HN 1.345 nan 8.150 nan 0.000 0.544 63 T N 0.405 114.915 114.554 -0.073 0.000 2.925 63 T HA 0.754 5.104 4.350 -0.000 0.000 0.285 63 T C -0.281 174.408 174.700 -0.019 0.000 1.021 63 T CA -0.684 61.394 62.100 -0.038 0.000 1.042 63 T CB 1.302 70.153 68.868 -0.027 0.000 1.037 63 T HN 0.840 nan 8.240 nan 0.000 0.481 64 I N 0.586 121.156 120.570 -0.000 0.000 2.775 64 I HA 0.349 4.519 4.170 -0.000 0.000 0.295 64 I C -1.667 174.468 176.117 0.030 0.000 1.287 64 I CA -0.827 60.479 61.300 0.011 0.000 1.029 64 I CB 2.194 40.201 38.000 0.011 0.000 1.282 64 I HN 0.650 nan 8.210 nan 0.000 0.426 65 D N 5.998 126.414 120.400 0.027 0.000 2.256 65 D HA 0.160 4.800 4.640 -0.000 0.000 0.250 65 D C 1.458 177.783 176.300 0.042 0.000 1.093 65 D CA -0.085 53.937 54.000 0.036 0.000 0.882 65 D CB 2.341 43.156 40.800 0.024 0.000 1.185 65 D HN 0.494 nan 8.370 nan 0.000 0.437 66 V N 2.713 122.661 119.914 0.057 0.000 2.363 66 V HA -0.336 3.784 4.120 -0.000 0.000 0.254 66 V C 2.281 178.398 176.094 0.038 0.000 1.074 66 V CA 2.079 64.413 62.300 0.057 0.000 1.069 66 V CB -0.740 31.116 31.823 0.056 0.000 0.659 66 V HN 0.646 nan 8.190 nan 0.000 0.455 67 R N 0.881 121.400 120.500 0.031 0.000 2.096 67 R HA -0.291 4.048 4.340 -0.000 0.000 0.240 67 R C 2.465 178.774 176.300 0.015 0.000 1.139 67 R CA 2.422 58.535 56.100 0.023 0.000 0.952 67 R CB -0.539 29.771 30.300 0.017 0.000 0.854 67 R HN 0.788 nan 8.270 nan 0.000 0.436 68 E N 0.265 120.472 120.200 0.012 0.000 2.077 68 E HA -0.187 4.162 4.350 -0.000 0.000 0.193 68 E C 2.046 178.643 176.600 -0.006 0.000 0.989 68 E CA 1.640 58.042 56.400 0.003 0.000 0.800 68 E CB -0.086 29.616 29.700 0.003 0.000 0.746 68 E HN 0.484 nan 8.360 nan 0.000 0.452 69 I N 0.722 121.292 120.570 0.001 0.000 2.072 69 I HA -0.268 3.902 4.170 -0.000 0.000 0.235 69 I C 2.297 178.387 176.117 -0.046 0.000 1.058 69 I CA 1.628 62.919 61.300 -0.016 0.000 1.320 69 I CB -0.537 37.468 38.000 0.009 0.000 1.047 69 I HN 0.129 nan 8.210 nan 0.000 0.397 70 D N 0.969 121.361 120.400 -0.012 0.000 2.154 70 D HA -0.263 4.377 4.640 -0.000 0.000 0.190 70 D C 2.036 178.338 176.300 0.003 0.000 1.003 70 D CA 1.791 55.803 54.000 0.019 0.000 0.849 70 D CB -0.051 40.801 40.800 0.086 0.000 0.942 70 D HN 0.334 nan 8.370 nan 0.000 0.446 71 E N -0.737 119.466 120.200 0.005 0.000 2.331 71 E HA -0.130 4.219 4.350 -0.000 0.000 0.199 71 E C 0.554 177.131 176.600 -0.039 0.000 1.008 71 E CA 0.649 57.049 56.400 -0.001 0.000 0.843 71 E CB -0.026 29.673 29.700 -0.001 0.000 0.761 71 E HN 0.403 nan 8.360 nan 0.000 0.507 72 N N 0.197 118.849 118.700 -0.079 0.000 2.291 72 N HA 0.017 4.757 4.740 -0.000 0.000 0.244 72 N C 1.438 176.835 175.510 -0.189 0.000 1.216 72 N CA 0.211 53.199 53.050 -0.104 0.000 0.879 72 N CB 1.164 39.610 38.487 -0.068 0.000 1.167 72 N HN 0.041 nan 8.380 nan 0.000 0.515 73 V N -0.397 119.320 119.914 -0.329 0.000 2.255 73 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 73 V C 2.621 178.394 176.094 -0.536 0.000 1.051 73 V CA 2.379 64.321 62.300 -0.596 0.000 1.018 73 V CB -1.774 29.346 31.823 -1.171 0.000 0.641 73 V HN 0.298 nan 8.190 nan 0.000 0.445 74 T N -0.533 113.772 114.554 -0.416 0.000 2.867 74 T HA -0.030 4.320 4.350 -0.000 0.000 0.268 74 T C 1.815 176.455 174.700 -0.100 0.000 1.057 74 T CA 1.797 63.776 62.100 -0.201 0.000 1.136 74 T CB -0.743 68.072 68.868 -0.087 0.000 0.874 74 T HN 0.488 nan 8.240 nan 0.000 0.466 75 L N -0.048 121.114 121.223 -0.102 0.000 2.552 75 L HA 0.338 4.678 4.340 -0.000 0.000 0.227 75 L C 1.207 178.046 176.870 -0.052 0.000 1.146 75 L CA 0.328 55.134 54.840 -0.057 0.000 0.858 75 L CB -0.327 41.703 42.059 -0.048 0.000 0.969 75 L HN 0.244 nan 8.230 nan 0.000 0.451 76 L N 0.495 121.672 121.223 -0.077 0.000 2.923 76 L HA 0.271 4.611 4.340 -0.000 0.000 0.231 76 L C 1.715 178.574 176.870 -0.017 0.000 1.300 76 L CA -0.381 54.429 54.840 -0.051 0.000 1.184 76 L CB 0.488 42.504 42.059 -0.072 0.000 1.511 76 L HN 0.093 nan 8.230 nan 0.000 0.448 77 A N 0.605 123.425 122.820 -0.000 0.000 2.125 77 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 77 A C 1.939 179.542 177.584 0.032 0.000 1.156 77 A CA 1.396 53.450 52.037 0.029 0.000 0.671 77 A CB -0.107 18.908 19.000 0.025 0.000 0.794 77 A HN 0.543 nan 8.150 nan 0.000 0.459 78 A N -0.362 122.469 122.820 0.019 0.000 2.503 78 A HA 0.386 4.706 4.320 -0.000 0.000 0.263 78 A C -0.132 177.467 177.584 0.024 0.000 1.360 78 A CA -0.094 51.955 52.037 0.019 0.000 0.969 78 A CB -0.202 18.804 19.000 0.010 0.000 1.000 78 A HN 0.404 nan 8.150 nan 0.000 0.530 79 D N -1.001 119.423 120.400 0.039 0.000 2.652 79 D HA 0.249 4.889 4.640 -0.000 0.000 0.285 79 D C -1.423 174.924 176.300 0.078 0.000 1.173 79 D CA -0.558 53.472 54.000 0.050 0.000 0.981 79 D CB 0.844 41.669 40.800 0.042 0.000 1.440 79 D HN 0.058 nan 8.370 nan 0.000 0.485 80 D N -0.253 120.196 120.400 0.081 0.000 2.455 80 D HA 0.222 4.862 4.640 -0.000 0.000 0.241 80 D C -0.073 176.302 176.300 0.124 0.000 1.138 80 D CA 0.355 54.402 54.000 0.079 0.000 0.877 80 D CB 0.966 41.801 40.800 0.058 0.000 1.187 80 D HN -0.112 nan 8.370 nan 0.000 0.451 81 V N 2.401 122.330 119.914 0.026 0.000 2.592 81 V HA 0.426 4.546 4.120 -0.000 0.000 0.278 81 V C 0.683 176.655 176.094 -0.204 0.000 1.087 81 V CA -0.618 61.598 62.300 -0.140 0.000 1.282 81 V CB 0.126 31.868 31.823 -0.134 0.000 1.543 81 V HN 0.680 nan 8.190 nan 0.000 0.606 82 A N 1.637 124.377 122.820 -0.133 0.000 2.364 82 A HA 0.359 4.679 4.320 -0.000 0.000 0.258 82 A C 0.962 178.450 177.584 -0.159 0.000 1.131 82 A CA -0.010 51.964 52.037 -0.105 0.000 0.800 82 A CB 0.149 19.122 19.000 -0.044 0.000 1.086 82 A HN 0.868 nan 8.150 nan 0.000 0.508 90 R N 2.263 122.866 120.500 0.171 0.000 2.409 90 R HA 0.849 5.189 4.340 -0.000 0.000 0.313 90 R C -2.352 174.008 176.300 0.100 0.000 0.953 90 R CA -0.585 55.577 56.100 0.103 0.000 0.849 90 R CB 2.023 32.358 30.300 0.058 0.000 1.171 90 R HN 0.657 nan 8.270 nan 0.000 0.458 91 V N 3.910 123.876 119.914 0.088 0.000 2.686 91 V HA 0.233 4.353 4.120 -0.000 0.000 0.306 91 V C -1.399 174.743 176.094 0.080 0.000 1.065 91 V CA -0.768 61.575 62.300 0.073 0.000 0.894 91 V CB 2.160 34.015 31.823 0.054 0.000 1.004 91 V HN 0.841 nan 8.190 nan 0.000 0.424 92 D N 4.782 125.222 120.400 0.065 0.000 2.422 92 D HA 0.264 4.903 4.640 -0.000 0.000 0.227 92 D C 1.084 177.416 176.300 0.053 0.000 1.190 92 D CA -0.003 54.037 54.000 0.066 0.000 0.905 92 D CB 1.461 42.290 40.800 0.049 0.000 1.034 92 D HN 0.292 nan 8.370 nan 0.000 0.507 93 V N 5.065 125.019 119.914 0.067 0.000 2.313 93 V HA -0.356 3.764 4.120 -0.000 0.000 0.253 93 V C 2.427 178.532 176.094 0.019 0.000 1.070 93 V CA 1.913 64.240 62.300 0.045 0.000 1.057 93 V CB -0.615 31.236 31.823 0.047 0.000 0.653 93 V HN 0.648 nan 8.190 nan 0.000 0.450 94 R N 0.242 120.750 120.500 0.014 0.000 2.174 94 R HA -0.206 4.134 4.340 -0.000 0.000 0.253 94 R C 1.525 177.829 176.300 0.006 0.000 1.165 94 R CA 1.748 57.852 56.100 0.006 0.000 0.984 94 R CB -0.461 29.844 30.300 0.008 0.000 0.873 94 R HN 0.615 nan 8.270 nan 0.000 0.456 95 D N -0.371 120.036 120.400 0.012 0.000 2.328 95 D HA 0.036 4.676 4.640 -0.000 0.000 0.221 95 D C 1.102 177.405 176.300 0.006 0.000 1.072 95 D CA 0.401 54.407 54.000 0.009 0.000 0.850 95 D CB 0.788 41.596 40.800 0.013 0.000 0.922 95 D HN 0.091 nan 8.370 nan 0.000 0.516 96 V N -0.218 119.699 119.914 0.005 0.000 3.151 96 V HA 0.034 4.154 4.120 -0.000 0.000 0.241 96 V C 1.000 177.091 176.094 -0.004 0.000 1.173 96 V CA 0.151 62.451 62.300 0.001 0.000 1.154 96 V CB 0.833 32.658 31.823 0.004 0.000 0.898 96 V HN -0.112 nan 8.190 nan 0.000 0.473 97 V N 2.102 122.013 119.914 -0.006 0.000 2.572 97 V HA 0.145 4.264 4.120 -0.000 0.000 0.291 97 V C 0.436 176.521 176.094 -0.015 0.000 1.039 97 V CA -0.296 61.997 62.300 -0.012 0.000 1.055 97 V CB 0.461 32.273 31.823 -0.018 0.000 0.969 97 V HN 0.473 nan 8.190 nan 0.000 0.482 98 E N 2.770 122.960 120.200 -0.017 0.000 2.369 98 E HA 0.289 4.639 4.350 -0.000 0.000 0.255 98 E C 0.391 176.977 176.600 -0.023 0.000 1.172 98 E CA -0.245 56.145 56.400 -0.017 0.000 0.932 98 E CB 0.314 30.004 29.700 -0.016 0.000 1.040 98 E HN 0.782 nan 8.360 nan 0.000 0.454 99 E N -1.247 118.939 120.200 -0.023 0.000 3.370 99 E HA -0.344 4.006 4.350 -0.000 0.000 0.291 99 E C 0.671 177.251 176.600 -0.033 0.000 0.916 99 E CA 0.599 56.982 56.400 -0.028 0.000 0.981 99 E CB -1.593 28.087 29.700 -0.034 0.000 1.498 99 E HN 0.562 nan 8.360 nan 0.000 0.452 100 A N 1.665 124.469 122.820 -0.027 0.000 1.854 100 A HA -0.237 4.083 4.320 -0.000 0.000 0.214 100 A C 1.950 179.521 177.584 -0.022 0.000 1.192 100 A CA 1.690 53.711 52.037 -0.026 0.000 0.611 100 A CB -0.436 18.554 19.000 -0.017 0.000 0.832 100 A HN 0.476 nan 8.150 nan 0.000 0.442 101 D N 1.294 121.685 120.400 -0.015 0.000 2.263 101 D HA -0.245 4.395 4.640 -0.000 0.000 0.193 101 D C 0.320 176.612 176.300 -0.013 0.000 1.013 101 D CA 1.706 55.700 54.000 -0.011 0.000 0.892 101 D CB -0.697 40.097 40.800 -0.010 0.000 0.909 101 D HN 0.611 nan 8.370 nan 0.000 0.449 102 D N -0.227 120.160 120.400 -0.021 0.000 2.788 102 D HA 0.426 5.066 4.640 -0.000 0.000 0.289 102 D C -0.382 175.895 176.300 -0.037 0.000 1.340 102 D CA -0.612 53.374 54.000 -0.023 0.000 0.831 102 D CB 0.115 40.902 40.800 -0.021 0.000 1.103 102 D HN 0.272 nan 8.370 nan 0.000 0.476 103 A N 0.286 123.078 122.820 -0.047 0.000 2.317 103 A HA 0.227 4.547 4.320 -0.000 0.000 0.327 103 A C 0.929 178.464 177.584 -0.081 0.000 1.178 103 A CA -0.577 51.409 52.037 -0.085 0.000 0.817 103 A CB 1.342 20.277 19.000 -0.108 0.000 1.189 103 A HN 0.039 nan 8.150 nan 0.000 0.489 104 D N 0.164 120.492 120.400 -0.120 0.000 2.280 104 D HA -0.126 4.514 4.640 -0.000 0.000 0.206 104 D C -0.228 176.112 176.300 0.068 0.000 0.988 104 D CA 2.457 56.425 54.000 -0.052 0.000 0.886 104 D CB -0.067 40.681 40.800 -0.086 0.000 0.914 104 D HN 0.672 nan 8.370 nan 0.000 0.473 105 Y N -4.688 115.590 120.300 -0.036 0.000 2.916 105 Y HA 0.248 4.798 4.550 -0.000 0.000 0.397 105 Y C -1.861 174.001 175.900 -0.063 0.000 1.135 105 Y CA -1.346 56.724 58.100 -0.050 0.000 1.299 105 Y CB 0.343 38.772 38.460 -0.053 0.000 1.515 105 Y HN -0.319 nan 8.280 nan 0.000 0.502 106 V N 2.705 122.725 119.914 0.176 0.000 2.427 106 V HA 0.582 4.702 4.120 -0.000 0.000 0.286 106 V C -0.288 175.854 176.094 0.080 0.000 1.034 106 V CA -0.737 61.592 62.300 0.049 0.000 0.893 106 V CB 1.372 33.188 31.823 -0.011 0.000 0.982 106 V HN 0.739 nan 8.190 nan 0.000 0.452 107 K N 3.439 123.857 120.400 0.029 0.000 2.345 107 K HA 0.683 5.003 4.320 -0.000 0.000 0.255 107 K C -1.476 175.100 176.600 -0.040 0.000 0.934 107 K CA -0.600 55.684 56.287 -0.005 0.000 0.801 107 K CB 2.165 34.743 32.500 0.130 0.000 1.137 107 K HN 0.480 nan 8.250 nan 0.000 0.424 108 V N 6.048 125.916 119.914 -0.076 0.000 2.348 108 V HA 0.287 4.407 4.120 -0.000 0.000 0.270 108 V C -0.069 176.106 176.094 0.135 0.000 1.037 108 V CA -0.719 61.627 62.300 0.077 0.000 0.872 108 V CB 0.773 32.764 31.823 0.281 0.000 1.002 108 V HN 0.673 nan 8.190 nan 0.000 0.464 109 L N 4.357 125.634 121.223 0.091 0.000 2.289 109 L HA 0.625 4.965 4.340 -0.000 0.000 0.285 109 L C 0.975 177.894 176.870 0.082 0.000 1.049 109 L CA -0.229 54.661 54.840 0.082 0.000 0.804 109 L CB 1.319 43.408 42.059 0.050 0.000 1.195 109 L HN 0.732 nan 8.230 nan 0.000 0.428 110 G N 2.314 111.161 108.800 0.079 0.000 2.339 110 G HA2 0.612 4.572 3.960 -0.000 0.000 0.287 110 G HA3 0.612 4.572 3.960 -0.000 0.000 0.287 110 G C -0.631 174.294 174.900 0.042 0.000 1.163 110 G CA -0.095 45.041 45.100 0.061 0.000 0.872 110 G HN 0.782 nan 8.290 nan 0.000 0.464 111 A N 1.673 124.514 122.820 0.034 0.000 2.508 111 A HA 0.838 5.157 4.320 -0.000 0.000 0.297 111 A C 0.112 177.708 177.584 0.021 0.000 1.036 111 A CA 0.405 52.456 52.037 0.024 0.000 0.957 111 A CB 0.548 19.561 19.000 0.022 0.000 1.428 111 A HN 2.645 nan 8.150 nan 0.000 0.393 112 G N 1.175 109.985 108.800 0.016 0.000 2.555 112 G HA2 0.290 4.250 3.960 -0.000 0.000 0.686 112 G HA3 0.290 4.250 3.960 -0.000 0.000 0.686 112 G C -0.542 174.366 174.900 0.013 0.000 1.275 112 G CA -0.367 44.740 45.100 0.013 0.000 0.871 112 G HN 1.102 nan 8.290 nan 0.000 0.603 113 Q N -1.664 118.142 119.800 0.009 0.000 2.535 113 Q HA 0.501 4.841 4.340 -0.000 0.000 0.228 113 Q C 0.355 176.364 176.000 0.015 0.000 1.062 113 Q CA 0.191 55.997 55.803 0.006 0.000 0.967 113 Q CB 1.096 29.832 28.738 -0.004 0.000 1.273 113 Q HN 0.860 nan 8.270 nan 0.000 0.554 114 V N 1.463 121.384 119.914 0.012 0.000 2.554 114 V HA 0.204 4.324 4.120 -0.000 0.000 0.258 114 V C -0.573 175.527 176.094 0.010 0.000 0.919 114 V CA -0.509 61.810 62.300 0.032 0.000 0.910 114 V CB 0.432 32.275 31.823 0.034 0.000 1.100 114 V HN 0.658 nan 8.190 nan 0.000 0.491 115 R N 2.148 122.622 120.500 -0.044 0.000 4.980 115 R HA 0.309 4.649 4.340 -0.000 0.000 0.190 115 R C -0.107 175.920 176.300 -0.456 0.000 2.095 115 R CA 0.247 56.228 56.100 -0.197 0.000 1.717 115 R CB -0.396 29.760 30.300 -0.241 0.000 1.337 115 R HN 0.630 nan 8.270 nan 0.000 0.820 116 H N -0.071 119.016 119.070 0.028 0.000 3.024 116 H HA 0.047 4.603 4.556 -0.000 0.000 0.324 116 H C -0.891 174.483 175.328 0.076 0.000 1.347 116 H CA -0.992 55.097 56.048 0.067 0.000 1.182 116 H CB 1.494 31.282 29.762 0.043 0.000 1.889 116 H HN 0.355 nan 8.280 nan 0.000 0.528 117 E N 2.766 123.131 120.200 0.275 0.000 2.081 117 E HA 0.499 4.849 4.350 -0.000 0.000 0.281 117 E C -0.944 175.772 176.600 0.194 0.000 0.986 117 E CA -0.507 55.992 56.400 0.165 0.000 0.796 117 E CB 0.952 30.723 29.700 0.117 0.000 1.085 117 E HN 0.272 nan 8.360 nan 0.000 0.398 118 L N 3.089 124.387 121.223 0.125 0.000 2.365 118 L HA 0.369 4.709 4.340 -0.000 0.000 0.273 118 L C -0.321 176.581 176.870 0.053 0.000 1.000 118 L CA -0.954 53.950 54.840 0.108 0.000 0.819 118 L CB 2.414 44.522 42.059 0.081 0.000 1.284 118 L HN 0.587 nan 8.230 nan 0.000 0.418 119 T N 4.085 118.677 114.554 0.064 0.000 3.262 119 T HA 0.445 4.795 4.350 -0.000 0.000 0.374 119 T C 0.007 174.738 174.700 0.052 0.000 1.504 119 T CA -0.362 61.759 62.100 0.036 0.000 1.158 119 T CB -0.270 68.622 68.868 0.041 0.000 1.157 119 T HN 0.233 nan 8.240 nan 0.000 0.644 120 L N 3.081 124.324 121.223 0.033 0.000 2.349 120 L HA 0.562 4.901 4.340 -0.000 0.000 0.275 120 L C 0.050 177.054 176.870 0.224 0.000 1.115 120 L CA -0.581 54.330 54.840 0.118 0.000 0.820 120 L CB 0.856 42.993 42.059 0.130 0.000 1.135 120 L HN 0.433 nan 8.230 nan 0.000 0.445 121 I N 3.014 123.751 120.570 0.278 0.000 2.439 121 I HA 0.656 4.826 4.170 -0.000 0.000 0.283 121 I C -0.261 175.977 176.117 0.202 0.000 1.023 121 I CA -0.148 61.322 61.300 0.283 0.000 1.100 121 I CB 1.687 39.773 38.000 0.142 0.000 1.238 121 I HN 0.726 nan 8.210 nan 0.000 0.445 122 A N 4.312 127.200 122.820 0.113 0.000 2.583 122 A HA 0.470 4.790 4.320 -0.000 0.000 0.289 122 A C 0.008 177.397 177.584 -0.325 0.000 1.151 122 A CA -0.570 51.328 52.037 -0.233 0.000 0.695 122 A CB 1.285 19.985 19.000 -0.500 0.000 1.290 122 A HN 0.616 nan 8.150 nan 0.000 0.419 123 D N -0.102 120.150 120.400 -0.247 0.000 2.178 123 D HA 0.018 4.658 4.640 -0.000 0.000 0.201 123 D C -0.186 175.930 176.300 -0.307 0.000 0.980 123 D CA 2.299 56.184 54.000 -0.193 0.000 0.842 123 D CB 0.249 41.010 40.800 -0.065 0.000 0.948 123 D HN 0.615 nan 8.370 nan 0.000 0.472 124 D N -1.907 118.210 120.400 -0.472 0.000 2.706 124 D HA 0.261 4.901 4.640 -0.000 0.000 0.227 124 D C -1.723 174.244 176.300 -0.554 0.000 1.233 124 D CA -0.574 53.178 54.000 -0.413 0.000 0.768 124 D CB 0.814 41.468 40.800 -0.244 0.000 1.490 124 D HN -0.272 nan 8.370 nan 0.000 0.458 125 F N 0.685 120.647 119.950 0.020 0.000 2.611 125 F HA 0.587 5.114 4.527 -0.000 0.000 0.324 125 F C 0.742 176.557 175.800 0.025 0.000 1.061 125 F CA -0.951 57.066 58.000 0.028 0.000 0.954 125 F CB 1.932 40.945 39.000 0.021 0.000 1.301 125 F HN 0.263 nan 8.300 nan 0.000 0.482 126 S N -0.116 115.718 115.700 0.224 0.000 2.610 126 S HA 0.136 4.606 4.470 -0.000 0.000 0.273 126 S C 0.917 175.586 174.600 0.116 0.000 1.274 126 S CA -0.579 57.700 58.200 0.131 0.000 1.023 126 S CB 1.441 64.699 63.200 0.096 0.000 0.962 126 S HN 0.808 nan 8.310 nan 0.000 0.523 127 E N 2.109 122.355 120.200 0.077 0.000 2.273 127 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 127 E C 1.554 178.178 176.600 0.040 0.000 1.002 127 E CA 1.679 58.111 56.400 0.053 0.000 0.828 127 E CB -0.817 28.905 29.700 0.038 0.000 0.747 127 E HN 0.899 nan 8.360 nan 0.000 0.491 128 G N 0.533 109.360 108.800 0.045 0.000 2.411 128 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.213 128 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.213 128 G C 1.740 176.660 174.900 0.034 0.000 1.166 128 G CA 0.770 45.890 45.100 0.034 0.000 0.802 128 G HN 0.384 nan 8.290 nan 0.000 0.533 129 A N 0.928 123.784 122.820 0.061 0.000 1.986 129 A HA -0.082 4.237 4.320 -0.000 0.000 0.220 129 A C 2.402 179.987 177.584 0.001 0.000 1.171 129 A CA 1.708 53.784 52.037 0.065 0.000 0.640 129 A CB -0.345 18.749 19.000 0.156 0.000 0.811 129 A HN 0.376 nan 8.150 nan 0.000 0.451 130 R N -0.661 119.827 120.500 -0.020 0.000 2.061 130 R HA -0.094 4.246 4.340 -0.000 0.000 0.230 130 R C 2.184 178.451 176.300 -0.055 0.000 1.140 130 R CA 1.404 57.451 56.100 -0.088 0.000 0.940 130 R CB -0.479 29.779 30.300 -0.071 0.000 0.839 130 R HN 0.670 nan 8.270 nan 0.000 0.429 131 E N 1.074 121.260 120.200 -0.024 0.000 2.068 131 E HA -0.270 4.080 4.350 -0.000 0.000 0.207 131 E C 1.899 178.489 176.600 -0.016 0.000 1.032 131 E CA 1.735 58.125 56.400 -0.016 0.000 0.839 131 E CB -0.126 29.572 29.700 -0.004 0.000 0.758 131 E HN 0.282 nan 8.360 nan 0.000 0.457 132 K N 0.295 120.689 120.400 -0.008 0.000 2.281 132 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 132 K C 2.018 178.613 176.600 -0.009 0.000 1.046 132 K CA 0.799 57.084 56.287 -0.003 0.000 0.938 132 K CB 0.081 32.586 32.500 0.008 0.000 0.737 132 K HN 0.026 nan 8.250 nan 0.000 0.458 133 V N 0.968 120.864 119.914 -0.030 0.000 2.341 133 V HA -0.138 3.982 4.120 -0.000 0.000 0.240 133 V C 1.894 177.966 176.094 -0.036 0.000 1.035 133 V CA 1.341 63.616 62.300 -0.042 0.000 1.033 133 V CB -0.181 31.578 31.823 -0.105 0.000 0.678 133 V HN 0.236 nan 8.190 nan 0.000 0.464 134 E N 0.612 120.781 120.200 -0.051 0.000 2.058 134 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 134 E C 2.171 178.759 176.600 -0.020 0.000 0.997 134 E CA 1.325 57.702 56.400 -0.038 0.000 0.801 134 E CB -0.536 29.139 29.700 -0.042 0.000 0.746 134 E HN 0.612 nan 8.360 nan 0.000 0.450 135 G N 0.457 109.247 108.800 -0.017 0.000 2.527 135 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.219 135 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.219 135 G C 1.047 175.944 174.900 -0.004 0.000 1.117 135 G CA 0.676 45.770 45.100 -0.009 0.000 0.759 135 G HN 0.292 nan 8.290 nan 0.000 0.556 136 A N -0.005 122.815 122.820 -0.000 0.000 2.708 136 A HA 0.576 4.896 4.320 -0.000 0.000 0.293 136 A C 1.429 179.023 177.584 0.017 0.000 1.303 136 A CA 0.575 52.618 52.037 0.010 0.000 0.949 136 A CB -0.568 18.445 19.000 0.021 0.000 1.121 136 A HN 1.447 nan 8.150 nan 0.000 0.542 137 G N -0.615 108.189 108.800 0.007 0.000 2.370 137 G HA2 0.208 4.168 3.960 -0.000 0.000 0.293 137 G HA3 0.208 4.168 3.960 -0.000 0.000 0.293 137 G C 0.431 175.339 174.900 0.013 0.000 0.992 137 G CA 0.541 45.646 45.100 0.008 0.000 1.247 137 G HN 1.697 nan 8.290 nan 0.000 0.505 138 G N -1.134 107.666 108.800 0.001 0.000 2.692 138 G HA2 0.948 4.908 3.960 -0.000 0.000 0.291 138 G HA3 0.948 4.908 3.960 -0.000 0.000 0.291 138 G C -0.313 174.568 174.900 -0.030 0.000 1.423 138 G CA 0.524 45.624 45.100 -0.001 0.000 0.843 138 G HN 1.618 nan 8.290 nan 0.000 0.486 139 S N -1.703 113.975 115.700 -0.037 0.000 2.664 139 S HA 0.839 5.309 4.470 -0.000 0.000 0.304 139 S C -1.097 173.433 174.600 -0.115 0.000 1.099 139 S CA -0.959 57.202 58.200 -0.065 0.000 1.003 139 S CB 2.110 65.287 63.200 -0.038 0.000 1.092 139 S HN 1.304 nan 8.310 nan 0.000 0.525 140 V N 0.888 120.696 119.914 -0.176 0.000 2.686 140 V HA 0.511 4.631 4.120 -0.000 0.000 0.306 140 V C -1.411 174.583 176.094 -0.167 0.000 1.065 140 V CA -0.496 61.606 62.300 -0.330 0.000 0.894 140 V CB 1.883 33.253 31.823 -0.755 0.000 1.004 140 V HN 1.058 nan 8.190 nan 0.000 0.424 141 E N 4.499 124.702 120.200 0.006 0.000 2.158 141 E HA 0.423 4.773 4.350 -0.000 0.000 0.271 141 E C -1.222 175.555 176.600 0.294 0.000 0.911 141 E CA -0.850 55.623 56.400 0.122 0.000 0.767 141 E CB 2.414 32.167 29.700 0.089 0.000 1.120 141 E HN 0.461 nan 8.360 nan 0.000 0.405 142 L N 3.567 124.930 121.223 0.234 0.000 2.283 142 L HA 0.172 4.512 4.340 -0.000 0.000 0.287 142 L C -0.095 176.829 176.870 0.090 0.000 1.073 142 L CA 0.300 55.262 54.840 0.203 0.000 0.822 142 L CB 0.518 42.666 42.059 0.148 0.000 1.186 142 L HN 0.496 nan 8.230 nan 0.000 0.436 143 T N 3.629 118.216 114.554 0.056 0.000 2.785 143 T HA -0.091 4.258 4.350 -0.000 0.000 0.341 143 T C 1.155 175.860 174.700 0.009 0.000 1.093 143 T CA 0.227 62.341 62.100 0.024 0.000 1.103 143 T CB 0.248 69.115 68.868 -0.001 0.000 1.011 143 T HN 0.627 nan 8.240 nan 0.000 0.549 144 D N 0.508 120.913 120.400 0.008 0.000 2.133 144 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 144 D C 2.138 178.431 176.300 -0.011 0.000 0.997 144 D CA 0.968 54.969 54.000 0.002 0.000 0.840 144 D CB -0.009 40.794 40.800 0.004 0.000 0.947 144 D HN 0.397 nan 8.370 nan 0.000 0.452 145 L N 1.092 122.304 121.223 -0.018 0.000 1.970 145 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 145 L C 2.495 179.326 176.870 -0.065 0.000 1.071 145 L CA 1.945 56.764 54.840 -0.034 0.000 0.751 145 L CB -0.781 41.261 42.059 -0.028 0.000 0.889 145 L HN 0.040 nan 8.230 nan 0.000 0.432 146 G N -0.731 108.021 108.800 -0.080 0.000 2.568 146 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.220 146 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.220 146 G C 0.933 175.794 174.900 -0.065 0.000 1.104 146 G CA 0.563 45.599 45.100 -0.107 0.000 0.738 146 G HN 0.605 nan 8.290 nan 0.000 0.574 147 E N 0.497 120.675 120.200 -0.038 0.000 2.352 147 E HA 0.079 4.429 4.350 -0.000 0.000 0.197 147 E C 0.616 177.198 176.600 -0.029 0.000 1.224 147 E CA 0.231 56.618 56.400 -0.022 0.000 1.118 147 E CB 0.050 29.745 29.700 -0.009 0.000 1.198 147 E HN 0.700 nan 8.360 nan 0.000 0.454 148 E N -0.322 119.848 120.200 -0.049 0.000 2.693 148 E HA 0.102 4.452 4.350 -0.000 0.000 0.214 148 E C 0.344 176.914 176.600 -0.051 0.000 0.990 148 E CA -0.356 56.015 56.400 -0.048 0.000 1.047 148 E CB 0.254 29.919 29.700 -0.059 0.000 1.039 148 E HN -0.113 nan 8.360 nan 0.000 0.475 149 R N 1.976 122.449 120.500 -0.045 0.000 4.164 149 R HA 0.266 4.606 4.340 -0.000 0.000 0.195 149 R C -0.481 175.807 176.300 -0.019 0.000 1.712 149 R CA 0.242 56.319 56.100 -0.037 0.000 1.457 149 R CB -0.472 29.811 30.300 -0.028 0.000 1.387 149 R HN 0.457 nan 8.270 nan 0.000 0.785 150 Q N 0.000 119.789 119.800 -0.018 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 150 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481