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 1vq6_1_L DATA FIRST_RESID 1 DATA SEQUENCE TSKKKRQRGS RTHGGGSHKN RRGAGHRGGR GDAGRDKHEF HNHEPLGKSG DATA SEQUENCE FKRPQKVQEE AATIDVREID ENVTLLAADD VAEXXXXXFR VDVRDVVEEA DATA SEQUENCE DDADYVKVLG AGQVRHELTL IADDFSEGAR EKVEGAGGSV ELTDLGEERQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.694 174.700 -0.010 0.000 1.109 1 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 1 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 2 S N 1.995 117.689 115.700 -0.010 0.000 2.681 2 S HA 0.511 4.981 4.470 -0.000 0.000 0.270 2 S C 1.428 176.018 174.600 -0.017 0.000 1.209 2 S CA -0.801 57.393 58.200 -0.010 0.000 0.988 2 S CB 1.614 64.810 63.200 -0.006 0.000 1.006 2 S HN 0.785 nan 8.310 nan 0.000 0.558 3 K N 0.767 121.157 120.400 -0.016 0.000 2.026 3 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 3 K C 2.076 178.654 176.600 -0.037 0.000 1.048 3 K CA 1.301 57.573 56.287 -0.024 0.000 0.929 3 K CB -0.331 32.160 32.500 -0.015 0.000 0.713 3 K HN 0.621 nan 8.250 nan 0.000 0.439 4 K N 0.618 121.006 120.400 -0.020 0.000 2.044 4 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 4 K C 2.109 178.687 176.600 -0.036 0.000 1.049 4 K CA 1.689 57.966 56.287 -0.016 0.000 0.927 4 K CB -0.117 32.391 32.500 0.013 0.000 0.713 4 K HN -0.063 nan 8.250 nan 0.000 0.443 5 K N 1.262 121.647 120.400 -0.025 0.000 2.281 5 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 5 K C 1.329 177.903 176.600 -0.043 0.000 1.046 5 K CA 1.373 57.645 56.287 -0.024 0.000 0.938 5 K CB 0.043 32.534 32.500 -0.015 0.000 0.737 5 K HN 0.058 nan 8.250 nan 0.000 0.458 6 R N -0.414 120.049 120.500 -0.061 0.000 2.359 6 R HA 0.101 4.441 4.340 -0.000 0.000 0.231 6 R C 1.149 177.375 176.300 -0.124 0.000 0.913 6 R CA -0.033 56.024 56.100 -0.072 0.000 1.075 6 R CB 0.341 30.608 30.300 -0.055 0.000 1.087 6 R HN 0.176 nan 8.270 nan 0.000 0.515 7 Q N 0.417 120.092 119.800 -0.208 0.000 2.245 7 Q HA 0.034 4.374 4.340 -0.000 0.000 0.201 7 Q C 0.395 176.203 176.000 -0.319 0.000 0.955 7 Q CA 0.652 56.196 55.803 -0.431 0.000 0.870 7 Q CB 0.138 28.289 28.738 -0.979 0.000 0.945 7 Q HN 0.041 nan 8.270 nan 0.000 0.461 8 R N 0.896 121.316 120.500 -0.134 0.000 2.483 8 R HA 0.111 4.451 4.340 -0.000 0.000 0.329 8 R C 0.942 177.232 176.300 -0.016 0.000 0.961 8 R CA 1.058 57.151 56.100 -0.012 0.000 1.041 8 R CB -0.614 29.693 30.300 0.011 0.000 0.930 8 R HN 0.526 nan 8.270 nan 0.000 0.413 9 G N 1.029 109.838 108.800 0.015 0.000 2.231 9 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.206 9 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.206 9 G C 0.705 175.608 174.900 0.006 0.000 0.996 9 G CA 0.273 45.378 45.100 0.007 0.000 0.645 9 G HN 0.573 nan 8.290 nan 0.000 0.498 10 S N 0.207 115.906 115.700 -0.002 0.000 2.558 10 S HA 0.274 4.744 4.470 -0.000 0.000 0.217 10 S C 1.578 176.215 174.600 0.061 0.000 0.975 10 S CA 1.332 59.535 58.200 0.006 0.000 0.912 10 S CB 0.315 63.487 63.200 -0.046 0.000 0.776 10 S HN 1.436 nan 8.310 nan 0.000 0.526 11 R N 0.450 121.013 120.500 0.104 0.000 1.200 11 R HA -0.291 4.048 4.340 -0.000 0.000 0.019 11 R C 1.298 177.687 176.300 0.149 0.000 0.961 11 R CA 2.727 58.886 56.100 0.099 0.000 1.980 11 R CB -2.661 27.658 30.300 0.032 0.000 0.141 11 R HN 0.652 nan 8.270 nan 0.000 0.730 12 T N -2.006 112.626 114.554 0.130 0.000 3.129 12 T HA 0.124 4.474 4.350 -0.000 0.000 0.251 12 T C 0.490 175.314 174.700 0.206 0.000 1.117 12 T CA 0.718 62.898 62.100 0.134 0.000 1.034 12 T CB -0.386 68.538 68.868 0.093 0.000 0.968 12 T HN 0.624 nan 8.240 nan 0.000 0.526 13 H N 1.272 120.354 119.070 0.019 0.000 2.594 13 H HA -0.219 4.337 4.556 -0.000 0.000 0.316 13 H C 1.530 176.872 175.328 0.023 0.000 1.107 13 H CA 0.472 56.532 56.048 0.019 0.000 1.133 13 H CB -1.586 28.188 29.762 0.020 0.000 1.459 13 H HN 0.817 nan 8.280 nan 0.000 0.411 14 G N -1.246 107.613 108.800 0.098 0.000 2.155 14 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.257 14 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.257 14 G C 1.111 176.057 174.900 0.077 0.000 0.983 14 G CA 0.507 45.648 45.100 0.067 0.000 0.676 14 G HN 0.811 nan 8.290 nan 0.000 0.528 15 G N -0.531 108.323 108.800 0.090 0.000 3.042 15 G HA2 0.549 4.509 3.960 -0.000 0.000 0.212 15 G HA3 0.549 4.509 3.960 -0.000 0.000 0.212 15 G C 1.541 176.480 174.900 0.064 0.000 1.166 15 G CA 1.480 46.632 45.100 0.086 0.000 0.767 15 G HN 2.017 nan 8.290 nan 0.000 0.546 16 G N 0.049 108.883 108.800 0.057 0.000 2.498 16 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.251 16 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.251 16 G C 0.474 175.403 174.900 0.049 0.000 1.170 16 G CA 0.214 45.341 45.100 0.046 0.000 0.944 16 G HN 1.190 nan 8.290 nan 0.000 0.567 17 S N 1.025 116.749 115.700 0.039 0.000 2.552 17 S HA 0.192 4.662 4.470 -0.000 0.000 0.289 17 S C 1.695 176.330 174.600 0.059 0.000 1.304 17 S CA 0.921 59.157 58.200 0.059 0.000 1.063 17 S CB 0.242 63.458 63.200 0.027 0.000 0.848 17 S HN 1.655 nan 8.310 nan 0.000 0.499 18 H N 4.108 123.161 119.070 -0.028 0.000 2.567 18 H HA 0.145 4.701 4.556 -0.000 0.000 0.276 18 H C 0.748 176.041 175.328 -0.059 0.000 1.016 18 H CA 0.800 56.825 56.048 -0.037 0.000 1.186 18 H CB -0.099 29.649 29.762 -0.024 0.000 1.351 18 H HN 0.660 nan 8.280 nan 0.000 0.605 19 K N 0.097 120.281 120.400 -0.361 0.000 2.404 19 K HA 0.048 4.368 4.320 -0.000 0.000 0.194 19 K C 0.931 177.362 176.600 -0.282 0.000 1.023 19 K CA -0.130 55.921 56.287 -0.394 0.000 1.094 19 K CB 0.484 32.827 32.500 -0.261 0.000 0.841 19 K HN 0.267 nan 8.250 nan 0.000 0.523 20 N N 1.300 119.832 118.700 -0.279 0.000 2.244 20 N HA -0.022 4.718 4.740 -0.000 0.000 0.189 20 N C 0.364 175.466 175.510 -0.679 0.000 1.047 20 N CA 0.704 53.463 53.050 -0.485 0.000 0.870 20 N CB -0.011 38.237 38.487 -0.397 0.000 1.041 20 N HN -0.008 nan 8.380 nan 0.000 0.448 21 R N 2.099 122.374 120.500 -0.375 0.000 3.152 21 R HA 0.110 4.450 4.340 -0.000 0.000 0.209 21 R C 0.656 176.897 176.300 -0.099 0.000 1.649 21 R CA 0.279 56.281 56.100 -0.163 0.000 1.185 21 R CB 0.167 30.455 30.300 -0.020 0.000 1.258 21 R HN 0.237 nan 8.270 nan 0.000 0.656 22 R N -0.266 120.172 120.500 -0.103 0.000 2.328 22 R HA 0.361 4.701 4.340 -0.000 0.000 0.114 22 R C 1.141 177.447 176.300 0.011 0.000 1.543 22 R CA -0.313 55.757 56.100 -0.051 0.000 1.352 22 R CB -0.147 30.107 30.300 -0.078 0.000 1.142 22 R HN 0.418 nan 8.270 nan 0.000 0.443 23 G N -0.573 108.238 108.800 0.018 0.000 2.630 23 G HA2 0.332 4.292 3.960 -0.000 0.000 0.223 23 G HA3 0.332 4.292 3.960 -0.000 0.000 0.223 23 G C 0.513 175.453 174.900 0.067 0.000 1.434 23 G CA 0.187 45.309 45.100 0.036 0.000 1.057 23 G HN 0.481 nan 8.290 nan 0.000 0.570 24 A N -0.905 121.947 122.820 0.053 0.000 2.172 24 A HA 0.174 4.494 4.320 -0.000 0.000 0.216 24 A C 2.395 180.023 177.584 0.074 0.000 1.154 24 A CA 1.837 53.910 52.037 0.059 0.000 0.701 24 A CB -0.789 18.237 19.000 0.044 0.000 0.789 24 A HN 0.926 nan 8.150 nan 0.000 0.465 25 G N -1.169 107.673 108.800 0.071 0.000 2.432 25 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.219 25 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.219 25 G C 1.437 176.409 174.900 0.120 0.000 1.135 25 G CA 1.243 46.385 45.100 0.069 0.000 0.767 25 G HN 0.708 nan 8.290 nan 0.000 0.550 26 H N 0.881 119.957 119.070 0.010 0.000 2.545 26 H HA 0.133 4.689 4.556 -0.000 0.000 0.282 26 H C 2.142 177.485 175.328 0.026 0.000 1.020 26 H CA 0.720 56.776 56.048 0.012 0.000 1.243 26 H CB 0.112 29.876 29.762 0.003 0.000 1.377 26 H HN 0.349 nan 8.280 nan 0.000 0.581 27 R N -1.307 119.209 120.500 0.027 0.000 2.472 27 R HA 0.252 4.592 4.340 -0.000 0.000 0.279 27 R C 0.913 177.244 176.300 0.053 0.000 0.953 27 R CA 0.382 56.466 56.100 -0.028 0.000 1.088 27 R CB 0.673 30.963 30.300 -0.017 0.000 1.197 27 R HN 0.295 nan 8.270 nan 0.000 0.536 28 G N 1.159 110.022 108.800 0.105 0.000 2.179 28 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.257 28 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.257 28 G C 0.376 175.431 174.900 0.258 0.000 1.010 28 G CA 0.166 45.396 45.100 0.216 0.000 0.736 28 G HN 0.796 nan 8.290 nan 0.000 0.513 29 G N -1.987 106.893 108.800 0.134 0.000 2.525 29 G HA2 0.360 4.320 3.960 -0.000 0.000 0.685 29 G HA3 0.360 4.320 3.960 -0.000 0.000 0.685 29 G C -0.462 174.479 174.900 0.069 0.000 1.285 29 G CA 0.064 45.229 45.100 0.109 0.000 0.849 29 G HN 0.903 nan 8.290 nan 0.000 0.653 30 R N 0.776 121.306 120.500 0.051 0.000 2.489 30 R HA 0.514 4.854 4.340 -0.000 0.000 0.287 30 R C 1.723 178.041 176.300 0.031 0.000 1.053 30 R CA 2.397 58.519 56.100 0.035 0.000 1.036 30 R CB 0.433 30.750 30.300 0.029 0.000 0.966 30 R HN 2.467 nan 8.270 nan 0.000 0.432 31 G N 3.039 111.854 108.800 0.026 0.000 2.622 31 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.307 31 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.307 31 G C 0.084 175.004 174.900 0.033 0.000 1.226 31 G CA 0.472 45.588 45.100 0.026 0.000 0.997 31 G HN 0.676 nan 8.290 nan 0.000 0.551 32 D N 2.449 122.869 120.400 0.033 0.000 2.325 32 D HA 0.452 5.092 4.640 -0.000 0.000 0.234 32 D C 1.396 177.679 176.300 -0.029 0.000 1.122 32 D CA 0.828 54.850 54.000 0.036 0.000 0.850 32 D CB -0.354 40.476 40.800 0.050 0.000 0.921 32 D HN 0.836 nan 8.370 nan 0.000 0.513 33 A N -0.263 122.553 122.820 -0.005 0.000 2.565 33 A HA 0.365 4.685 4.320 -0.000 0.000 0.237 33 A C 1.628 179.166 177.584 -0.076 0.000 1.053 33 A CA 0.867 52.903 52.037 -0.001 0.000 0.755 33 A CB 0.045 19.081 19.000 0.060 0.000 0.980 33 A HN 0.394 nan 8.150 nan 0.000 0.506 34 G N 2.084 110.832 108.800 -0.087 0.000 2.179 34 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.260 34 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.260 34 G C 0.832 175.535 174.900 -0.329 0.000 0.977 34 G CA 1.008 45.937 45.100 -0.286 0.000 0.641 34 G HN 1.615 nan 8.290 nan 0.000 0.533 35 R N 1.050 121.346 120.500 -0.340 0.000 2.355 35 R HA 0.062 4.402 4.340 -0.000 0.000 0.219 35 R C 1.510 177.620 176.300 -0.317 0.000 1.107 35 R CA 2.104 57.831 56.100 -0.622 0.000 1.021 35 R CB -0.365 29.341 30.300 -0.989 0.000 0.852 35 R HN 0.497 nan 8.270 nan 0.000 0.475 36 D N -1.626 118.683 120.400 -0.151 0.000 2.474 36 D HA 0.107 4.747 4.640 -0.000 0.000 0.213 36 D C 0.597 176.896 176.300 -0.001 0.000 1.120 36 D CA -0.163 53.804 54.000 -0.055 0.000 0.836 36 D CB 0.307 41.071 40.800 -0.060 0.000 1.019 36 D HN 0.040 nan 8.370 nan 0.000 0.507 37 K N 0.491 120.909 120.400 0.030 0.000 4.650 37 K HA 0.110 4.430 4.320 -0.000 0.000 0.256 37 K C 1.876 178.615 176.600 0.232 0.000 1.139 37 K CA 0.031 56.396 56.287 0.130 0.000 1.927 37 K CB -0.643 31.994 32.500 0.229 0.000 2.928 37 K HN 0.077 nan 8.250 nan 0.000 0.661 38 H N 1.422 120.569 119.070 0.129 0.000 2.518 38 H HA 0.065 4.621 4.556 -0.000 0.000 0.289 38 H C -0.212 175.227 175.328 0.186 0.000 1.051 38 H CA 0.931 57.074 56.048 0.159 0.000 1.280 38 H CB 0.064 29.886 29.762 0.101 0.000 1.380 38 H HN 0.351 nan 8.280 nan 0.000 0.566 39 E N 0.581 120.694 120.200 -0.144 0.000 3.385 39 E HA 0.123 4.473 4.350 -0.000 0.000 0.206 39 E C 0.255 176.841 176.600 -0.023 0.000 0.997 39 E CA -0.457 55.904 56.400 -0.064 0.000 1.278 39 E CB -0.029 29.587 29.700 -0.141 0.000 1.165 39 E HN 0.421 nan 8.360 nan 0.000 0.452 40 F N -0.234 119.650 119.950 -0.111 0.000 2.234 40 F HA -0.015 4.512 4.527 -0.000 0.000 0.299 40 F C 1.083 176.896 175.800 0.022 0.000 1.087 40 F CA 0.250 58.182 58.000 -0.113 0.000 1.340 40 F CB -0.584 38.294 39.000 -0.203 0.000 1.031 40 F HN 0.031 nan 8.300 nan 0.000 0.500 41 H N 2.631 121.117 119.070 -0.975 0.000 3.152 41 H HA -0.089 4.467 4.556 -0.000 0.000 0.319 41 H C 0.263 175.468 175.328 -0.205 0.000 0.994 41 H CA 0.946 56.613 56.048 -0.635 0.000 1.370 41 H CB -0.484 28.919 29.762 -0.598 0.000 1.322 41 H HN 0.490 nan 8.280 nan 0.000 0.590 42 N N 1.711 120.398 118.700 -0.021 0.000 2.696 42 N HA -0.212 4.528 4.740 -0.000 0.000 0.256 42 N C -1.128 174.279 175.510 -0.173 0.000 1.031 42 N CA 0.277 53.282 53.050 -0.075 0.000 0.730 42 N CB -1.045 37.369 38.487 -0.122 0.000 0.894 42 N HN 0.643 nan 8.380 nan 0.000 0.544 43 H N -0.447 118.624 119.070 0.001 0.000 2.966 43 H HA 0.188 4.744 4.556 -0.000 0.000 0.347 43 H C -0.725 174.617 175.328 0.023 0.000 1.048 43 H CA -0.753 55.299 56.048 0.007 0.000 1.295 43 H CB 1.087 30.855 29.762 0.010 0.000 1.744 43 H HN 0.130 nan 8.280 nan 0.000 0.513 44 E N 4.991 125.272 120.200 0.135 0.000 2.452 44 E HA 0.011 4.361 4.350 -0.000 0.000 0.261 44 E C -1.980 174.676 176.600 0.093 0.000 0.987 44 E CA -1.332 55.120 56.400 0.087 0.000 0.926 44 E CB 0.337 30.072 29.700 0.058 0.000 0.934 44 E HN 0.393 nan 8.360 nan 0.000 0.452 45 P HA -0.047 nan 4.420 nan 0.000 0.268 45 P C -0.112 177.207 177.300 0.032 0.000 1.208 45 P CA 0.221 63.352 63.100 0.051 0.000 0.777 45 P CB 0.619 32.342 31.700 0.038 0.000 0.875 46 L N 0.993 122.226 121.223 0.016 0.000 2.473 46 L HA 0.513 4.853 4.340 -0.000 0.000 0.268 46 L C 1.315 178.190 176.870 0.007 0.000 1.215 46 L CA 0.739 55.582 54.840 0.005 0.000 0.823 46 L CB -0.416 41.637 42.059 -0.009 0.000 1.099 46 L HN 0.827 nan 8.230 nan 0.000 0.483 47 G N 0.960 109.764 108.800 0.007 0.000 2.357 47 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.643 47 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.643 47 G C -1.565 173.343 174.900 0.014 0.000 1.358 47 G CA -0.957 44.148 45.100 0.009 0.000 0.986 47 G HN 0.464 nan 8.290 nan 0.000 0.620 48 K N -0.311 120.099 120.400 0.016 0.000 2.123 48 K HA 0.748 5.068 4.320 -0.000 0.000 0.259 48 K C -0.469 176.148 176.600 0.029 0.000 0.960 48 K CA -0.671 55.629 56.287 0.023 0.000 0.872 48 K CB 1.969 34.485 32.500 0.025 0.000 1.079 48 K HN 0.529 nan 8.250 nan 0.000 0.440 49 S N 1.108 116.829 115.700 0.035 0.000 2.677 49 S HA 0.598 5.068 4.470 -0.000 0.000 0.283 49 S C -0.160 174.478 174.600 0.062 0.000 1.159 49 S CA 0.328 58.553 58.200 0.042 0.000 1.001 49 S CB 0.802 64.020 63.200 0.030 0.000 1.032 49 S HN 0.956 nan 8.310 nan 0.000 0.487 50 G N 3.914 112.773 108.800 0.099 0.000 2.569 50 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.259 50 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.259 50 G C -0.483 174.578 174.900 0.268 0.000 1.263 50 G CA 0.533 45.744 45.100 0.185 0.000 0.928 50 G HN 1.845 nan 8.290 nan 0.000 0.572 51 F N -2.209 117.742 119.950 0.001 0.000 2.789 51 F HA 0.900 5.427 4.527 -0.000 0.000 0.319 51 F C -0.711 175.089 175.800 0.001 0.000 1.168 51 F CA -1.346 56.654 58.000 0.001 0.000 0.934 51 F CB 1.353 40.354 39.000 0.001 0.000 1.375 51 F HN 0.612 nan 8.300 nan 0.000 0.480 52 K N 1.212 121.472 120.400 -0.234 0.000 2.422 52 K HA 0.508 4.828 4.320 -0.000 0.000 0.251 52 K C -1.313 175.199 176.600 -0.147 0.000 0.933 52 K CA -1.015 55.069 56.287 -0.338 0.000 0.798 52 K CB 2.904 35.324 32.500 -0.134 0.000 1.238 52 K HN 0.593 nan 8.250 nan 0.000 0.428 53 R N 2.043 122.432 120.500 -0.184 0.000 2.457 53 R HA 0.287 4.627 4.340 -0.000 0.000 0.284 53 R C -2.233 174.063 176.300 -0.005 0.000 1.024 53 R CA -1.877 54.224 56.100 0.001 0.000 1.025 53 R CB 0.352 30.651 30.300 -0.000 0.000 1.063 53 R HN 0.383 nan 8.270 nan 0.000 0.493 54 P HA -0.084 nan 4.420 nan 0.000 0.264 54 P C -0.188 177.109 177.300 -0.004 0.000 1.193 54 P CA 0.310 63.418 63.100 0.012 0.000 0.763 54 P CB 0.645 32.359 31.700 0.023 0.000 0.810 55 Q N 2.565 122.357 119.800 -0.013 0.000 2.197 55 Q HA -0.226 4.114 4.340 -0.000 0.000 0.211 55 Q C 1.555 177.545 176.000 -0.017 0.000 0.993 55 Q CA 2.028 57.819 55.803 -0.020 0.000 0.883 55 Q CB -0.334 28.392 28.738 -0.019 0.000 0.916 55 Q HN 0.634 nan 8.270 nan 0.000 0.418 56 K N -0.428 119.967 120.400 -0.009 0.000 2.458 56 K HA 0.102 4.422 4.320 -0.000 0.000 0.194 56 K C 0.834 177.432 176.600 -0.003 0.000 1.024 56 K CA 0.311 56.594 56.287 -0.007 0.000 1.108 56 K CB 0.658 33.157 32.500 -0.003 0.000 0.846 56 K HN -0.042 nan 8.250 nan 0.000 0.518 57 V N 0.795 120.709 119.914 -0.001 0.000 3.528 57 V HA 0.075 4.195 4.120 -0.000 0.000 0.294 57 V C 0.024 176.119 176.094 0.001 0.000 1.404 57 V CA -0.200 62.105 62.300 0.008 0.000 1.065 57 V CB -0.085 31.750 31.823 0.020 0.000 0.904 57 V HN 0.289 nan 8.190 nan 0.000 0.435 58 Q N 1.044 120.835 119.800 -0.015 0.000 2.278 58 Q HA 0.442 4.782 4.340 -0.000 0.000 0.257 58 Q C -0.486 175.489 176.000 -0.043 0.000 0.928 58 Q CA -0.073 55.713 55.803 -0.029 0.000 0.932 58 Q CB 1.855 30.567 28.738 -0.042 0.000 1.221 58 Q HN 0.502 nan 8.270 nan 0.000 0.434 59 E N 1.786 121.956 120.200 -0.050 0.000 2.231 59 E HA 0.149 4.499 4.350 -0.000 0.000 0.277 59 E C -0.879 175.626 176.600 -0.158 0.000 0.999 59 E CA -0.356 55.986 56.400 -0.098 0.000 0.827 59 E CB 1.318 30.976 29.700 -0.071 0.000 1.101 59 E HN 0.388 nan 8.360 nan 0.000 0.393 60 E N 2.153 122.222 120.200 -0.218 0.000 2.145 60 E HA 0.431 4.781 4.350 -0.000 0.000 0.262 60 E C -1.504 174.879 176.600 -0.361 0.000 0.883 60 E CA -0.717 55.550 56.400 -0.221 0.000 0.748 60 E CB 1.035 30.646 29.700 -0.147 0.000 1.140 60 E HN 0.539 nan 8.360 nan 0.000 0.417 61 A N 3.364 125.954 122.820 -0.384 0.000 2.328 61 A HA 0.642 4.962 4.320 -0.000 0.000 0.284 61 A C -0.149 177.319 177.584 -0.193 0.000 1.160 61 A CA -0.233 51.530 52.037 -0.456 0.000 0.818 61 A CB 1.045 19.863 19.000 -0.304 0.000 1.087 61 A HN 0.660 nan 8.150 nan 0.000 0.504 62 A N 2.873 125.609 122.820 -0.140 0.000 2.279 62 A HA 0.608 4.928 4.320 -0.000 0.000 0.306 62 A C 0.649 178.214 177.584 -0.031 0.000 1.300 62 A CA 0.227 52.223 52.037 -0.069 0.000 0.925 62 A CB -0.379 18.590 19.000 -0.053 0.000 1.152 62 A HN 1.354 nan 8.150 nan 0.000 0.544 63 T N 0.147 114.683 114.554 -0.030 0.000 2.950 63 T HA 0.787 5.137 4.350 -0.000 0.000 0.288 63 T C -0.309 174.377 174.700 -0.024 0.000 1.035 63 T CA -0.733 61.354 62.100 -0.021 0.000 1.028 63 T CB 1.350 70.210 68.868 -0.012 0.000 1.109 63 T HN 0.955 nan 8.240 nan 0.000 0.514 64 I N 0.384 120.940 120.570 -0.024 0.000 2.753 64 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 64 I C -1.780 174.333 176.117 -0.006 0.000 1.425 64 I CA -0.780 60.510 61.300 -0.016 0.000 1.039 64 I CB 2.129 40.117 38.000 -0.019 0.000 1.349 64 I HN 0.668 nan 8.210 nan 0.000 0.430 65 D N 5.889 126.290 120.400 0.002 0.000 2.255 65 D HA 0.187 4.827 4.640 -0.000 0.000 0.249 65 D C 1.389 177.702 176.300 0.022 0.000 1.078 65 D CA -0.147 53.861 54.000 0.014 0.000 0.896 65 D CB 2.358 43.165 40.800 0.012 0.000 1.194 65 D HN 0.470 nan 8.370 nan 0.000 0.429 66 V N 2.127 122.064 119.914 0.039 0.000 2.380 66 V HA -0.288 3.831 4.120 -0.000 0.000 0.251 66 V C 2.224 178.338 176.094 0.034 0.000 1.063 66 V CA 1.847 64.176 62.300 0.049 0.000 1.055 66 V CB -0.715 31.146 31.823 0.063 0.000 0.657 66 V HN 0.616 nan 8.190 nan 0.000 0.455 67 R N 0.529 121.044 120.500 0.025 0.000 2.139 67 R HA -0.247 4.092 4.340 -0.000 0.000 0.243 67 R C 2.387 178.694 176.300 0.012 0.000 1.145 67 R CA 2.147 58.258 56.100 0.018 0.000 0.976 67 R CB -0.347 29.961 30.300 0.012 0.000 0.866 67 R HN 0.803 nan 8.270 nan 0.000 0.449 68 E N 0.397 120.602 120.200 0.008 0.000 2.033 68 E HA -0.130 4.220 4.350 -0.000 0.000 0.189 68 E C 2.080 178.674 176.600 -0.010 0.000 0.979 68 E CA 1.169 57.568 56.400 -0.002 0.000 0.802 68 E CB -0.057 29.641 29.700 -0.005 0.000 0.763 68 E HN 0.398 nan 8.360 nan 0.000 0.449 69 I N 1.295 121.862 120.570 -0.005 0.000 2.091 69 I HA -0.309 3.861 4.170 -0.000 0.000 0.239 69 I C 2.372 178.466 176.117 -0.039 0.000 1.061 69 I CA 1.852 63.140 61.300 -0.021 0.000 1.317 69 I CB -0.461 37.541 38.000 0.003 0.000 1.031 69 I HN 0.180 nan 8.210 nan 0.000 0.401 70 D N 0.838 121.243 120.400 0.007 0.000 2.116 70 D HA -0.235 4.405 4.640 -0.000 0.000 0.193 70 D C 1.988 178.320 176.300 0.053 0.000 0.998 70 D CA 1.434 55.472 54.000 0.064 0.000 0.836 70 D CB 0.011 40.871 40.800 0.099 0.000 0.951 70 D HN 0.338 nan 8.370 nan 0.000 0.449 71 E N -0.832 119.382 120.200 0.023 0.000 2.472 71 E HA -0.059 4.291 4.350 -0.000 0.000 0.200 71 E C 0.401 176.986 176.600 -0.025 0.000 1.046 71 E CA 0.385 56.795 56.400 0.016 0.000 0.871 71 E CB 0.096 29.801 29.700 0.007 0.000 0.806 71 E HN 0.384 nan 8.360 nan 0.000 0.533 72 N N -0.023 118.634 118.700 -0.071 0.000 2.299 72 N HA 0.003 4.743 4.740 -0.000 0.000 0.246 72 N C 1.436 176.829 175.510 -0.196 0.000 1.254 72 N CA 0.229 53.218 53.050 -0.102 0.000 0.879 72 N CB 1.168 39.614 38.487 -0.068 0.000 1.214 72 N HN 0.029 nan 8.380 nan 0.000 0.510 73 V N -0.551 119.157 119.914 -0.344 0.000 2.295 73 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 73 V C 2.646 178.391 176.094 -0.581 0.000 1.049 73 V CA 2.326 64.239 62.300 -0.645 0.000 1.024 73 V CB -1.686 29.395 31.823 -1.236 0.000 0.648 73 V HN 0.300 nan 8.190 nan 0.000 0.447 74 T N 0.152 114.456 114.554 -0.418 0.000 2.708 74 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 74 T C 1.983 176.631 174.700 -0.086 0.000 1.037 74 T CA 2.013 64.013 62.100 -0.167 0.000 1.146 74 T CB -0.906 67.918 68.868 -0.072 0.000 0.865 74 T HN 0.494 nan 8.240 nan 0.000 0.435 75 L N 0.454 121.622 121.223 -0.092 0.000 2.079 75 L HA 0.084 4.424 4.340 -0.000 0.000 0.210 75 L C 1.934 178.775 176.870 -0.048 0.000 1.081 75 L CA 1.013 55.821 54.840 -0.053 0.000 0.752 75 L CB -0.970 41.059 42.059 -0.049 0.000 0.896 75 L HN 0.263 nan 8.230 nan 0.000 0.433 76 L N 1.038 122.214 121.223 -0.078 0.000 2.803 76 L HA 0.084 4.424 4.340 -0.000 0.000 0.241 76 L C 2.025 178.886 176.870 -0.015 0.000 1.404 76 L CA -0.475 54.334 54.840 -0.052 0.000 1.211 76 L CB -0.317 41.695 42.059 -0.078 0.000 1.585 76 L HN 0.154 nan 8.230 nan 0.000 0.430 77 A N 0.891 123.713 122.820 0.004 0.000 1.986 77 A HA -0.170 4.149 4.320 -0.000 0.000 0.220 77 A C 2.090 179.699 177.584 0.041 0.000 1.171 77 A CA 1.580 53.640 52.037 0.039 0.000 0.640 77 A CB -0.183 18.835 19.000 0.030 0.000 0.811 77 A HN 0.554 nan 8.150 nan 0.000 0.451 78 A N -0.298 122.537 122.820 0.024 0.000 2.426 78 A HA 0.334 4.654 4.320 -0.000 0.000 0.247 78 A C -0.317 177.284 177.584 0.029 0.000 1.389 78 A CA 0.100 52.150 52.037 0.023 0.000 1.129 78 A CB -0.335 18.672 19.000 0.013 0.000 0.928 78 A HN 0.359 nan 8.150 nan 0.000 0.557 79 D N 0.266 120.694 120.400 0.047 0.000 2.890 79 D HA 0.183 4.823 4.640 -0.000 0.000 0.233 79 D C -1.449 174.911 176.300 0.101 0.000 1.306 79 D CA -0.439 53.596 54.000 0.058 0.000 0.929 79 D CB 1.210 42.035 40.800 0.041 0.000 1.512 79 D HN 0.133 nan 8.370 nan 0.000 0.568 80 D N 0.589 121.036 120.400 0.079 0.000 3.587 80 D HA -0.083 4.557 4.640 -0.000 0.000 0.190 80 D C -0.244 176.121 176.300 0.108 0.000 1.039 80 D CA 1.052 55.097 54.000 0.075 0.000 0.710 80 D CB 0.536 41.371 40.800 0.059 0.000 1.146 80 D HN -0.059 nan 8.370 nan 0.000 0.552 81 V N 1.376 121.304 119.914 0.024 0.000 2.555 81 V HA 0.830 4.950 4.120 -0.000 0.000 0.302 81 V C 0.557 176.569 176.094 -0.136 0.000 1.038 81 V CA -0.479 61.750 62.300 -0.118 0.000 0.887 81 V CB 1.517 33.236 31.823 -0.173 0.000 0.991 81 V HN 0.752 nan 8.190 nan 0.000 0.434 82 A N 3.112 125.813 122.820 -0.199 0.000 2.566 82 A HA 0.797 5.117 4.320 -0.000 0.000 0.291 82 A C -0.014 177.481 177.584 -0.149 0.000 1.278 82 A CA -0.534 51.429 52.037 -0.123 0.000 0.711 82 A CB 0.723 19.690 19.000 -0.054 0.000 1.332 82 A HN 0.952 nan 8.150 nan 0.000 0.478 90 R N 1.744 122.371 120.500 0.212 0.000 2.473 90 R HA 0.767 5.107 4.340 -0.000 0.000 0.303 90 R C -2.420 173.948 176.300 0.113 0.000 1.002 90 R CA -0.478 55.697 56.100 0.125 0.000 0.884 90 R CB 2.018 32.363 30.300 0.075 0.000 1.173 90 R HN 0.677 nan 8.270 nan 0.000 0.464 91 V N 3.877 123.850 119.914 0.098 0.000 2.656 91 V HA 0.326 4.446 4.120 -0.000 0.000 0.307 91 V C -1.050 175.088 176.094 0.074 0.000 1.051 91 V CA -0.725 61.619 62.300 0.073 0.000 0.893 91 V CB 1.972 33.823 31.823 0.047 0.000 0.999 91 V HN 0.779 nan 8.190 nan 0.000 0.426 92 D N 5.237 125.672 120.400 0.059 0.000 2.441 92 D HA 0.171 4.811 4.640 -0.000 0.000 0.221 92 D C 1.239 177.564 176.300 0.042 0.000 1.156 92 D CA -0.021 54.014 54.000 0.058 0.000 0.896 92 D CB 1.617 42.445 40.800 0.045 0.000 1.028 92 D HN 0.410 nan 8.370 nan 0.000 0.509 93 V N 5.522 125.463 119.914 0.045 0.000 2.257 93 V HA -0.386 3.734 4.120 -0.000 0.000 0.257 93 V C 2.528 178.623 176.094 0.001 0.000 1.077 93 V CA 2.057 64.366 62.300 0.014 0.000 1.063 93 V CB -0.641 31.170 31.823 -0.021 0.000 0.664 93 V HN 0.618 nan 8.190 nan 0.000 0.450 94 R N 0.210 120.711 120.500 0.003 0.000 2.178 94 R HA -0.224 4.116 4.340 -0.000 0.000 0.257 94 R C 1.768 178.070 176.300 0.004 0.000 1.163 94 R CA 1.955 58.057 56.100 0.004 0.000 0.981 94 R CB -0.549 29.759 30.300 0.012 0.000 0.878 94 R HN 0.641 nan 8.270 nan 0.000 0.454 95 D N -0.519 119.886 120.400 0.008 0.000 2.340 95 D HA 0.001 4.641 4.640 -0.000 0.000 0.220 95 D C 1.361 177.662 176.300 0.002 0.000 1.039 95 D CA 0.526 54.530 54.000 0.006 0.000 0.866 95 D CB 0.553 41.360 40.800 0.011 0.000 0.913 95 D HN 0.116 nan 8.370 nan 0.000 0.523 96 V N 0.066 119.979 119.914 -0.001 0.000 2.908 96 V HA 0.008 4.128 4.120 -0.000 0.000 0.240 96 V C 1.103 177.191 176.094 -0.011 0.000 1.117 96 V CA 0.229 62.525 62.300 -0.007 0.000 1.133 96 V CB 0.513 32.332 31.823 -0.007 0.000 0.857 96 V HN -0.098 nan 8.190 nan 0.000 0.478 97 V N 2.383 122.290 119.914 -0.012 0.000 2.521 97 V HA 0.076 4.196 4.120 -0.000 0.000 0.286 97 V C 0.461 176.546 176.094 -0.015 0.000 1.034 97 V CA -0.085 62.205 62.300 -0.016 0.000 1.045 97 V CB 0.105 31.916 31.823 -0.020 0.000 0.974 97 V HN 0.498 nan 8.190 nan 0.000 0.480 98 E N 3.399 123.589 120.200 -0.016 0.000 2.371 98 E HA 0.287 4.637 4.350 -0.000 0.000 0.257 98 E C 0.285 176.872 176.600 -0.020 0.000 1.134 98 E CA -0.290 56.101 56.400 -0.016 0.000 0.919 98 E CB 0.309 30.000 29.700 -0.016 0.000 1.025 98 E HN 0.776 nan 8.360 nan 0.000 0.438 99 E N -0.999 119.188 120.200 -0.020 0.000 2.637 99 E HA -0.263 4.087 4.350 -0.000 0.000 0.265 99 E C -0.190 176.392 176.600 -0.029 0.000 1.073 99 E CA 0.447 56.831 56.400 -0.026 0.000 0.778 99 E CB -1.610 28.072 29.700 -0.030 0.000 1.362 99 E HN 0.499 nan 8.360 nan 0.000 0.413 100 A N -0.032 122.775 122.820 -0.022 0.000 2.415 100 A HA 0.085 4.405 4.320 -0.000 0.000 0.248 100 A C 1.118 178.693 177.584 -0.015 0.000 1.299 100 A CA 0.181 52.206 52.037 -0.019 0.000 0.899 100 A CB 0.279 19.272 19.000 -0.012 0.000 0.997 100 A HN 0.261 nan 8.150 nan 0.000 0.506 101 D N 0.254 120.643 120.400 -0.018 0.000 2.725 101 D HA -0.074 4.566 4.640 -0.000 0.000 0.269 101 D C 0.620 176.907 176.300 -0.021 0.000 1.018 101 D CA 0.834 54.825 54.000 -0.014 0.000 0.956 101 D CB -0.526 40.267 40.800 -0.012 0.000 1.141 101 D HN 0.569 nan 8.370 nan 0.000 0.478 102 D N 1.643 122.027 120.400 -0.028 0.000 2.378 102 D HA 0.068 4.708 4.640 -0.000 0.000 0.227 102 D C 0.592 176.859 176.300 -0.054 0.000 1.012 102 D CA 0.044 54.023 54.000 -0.036 0.000 0.905 102 D CB 0.111 40.891 40.800 -0.034 0.000 0.895 102 D HN 0.017 nan 8.370 nan 0.000 0.532 103 A N 0.656 123.439 122.820 -0.061 0.000 2.302 103 A HA 0.130 4.450 4.320 -0.000 0.000 0.285 103 A C 0.846 178.365 177.584 -0.109 0.000 1.105 103 A CA -0.533 51.443 52.037 -0.103 0.000 0.816 103 A CB 1.010 19.951 19.000 -0.099 0.000 1.067 103 A HN -0.056 nan 8.150 nan 0.000 0.489 104 D N -0.775 119.503 120.400 -0.204 0.000 2.355 104 D HA 0.113 4.753 4.640 -0.000 0.000 0.218 104 D C -0.755 175.513 176.300 -0.052 0.000 1.004 104 D CA 1.297 55.199 54.000 -0.163 0.000 0.880 104 D CB 0.051 40.710 40.800 -0.236 0.000 0.911 104 D HN 0.540 nan 8.370 nan 0.000 0.528 105 Y N -3.854 116.427 120.300 -0.030 0.000 2.916 105 Y HA 0.247 4.797 4.550 -0.000 0.000 0.397 105 Y C -1.919 173.947 175.900 -0.058 0.000 1.135 105 Y CA -1.494 56.582 58.100 -0.040 0.000 1.299 105 Y CB 0.171 38.608 38.460 -0.038 0.000 1.515 105 Y HN -0.334 nan 8.280 nan 0.000 0.502 106 V N 2.579 122.639 119.914 0.243 0.000 2.427 106 V HA 0.609 4.729 4.120 -0.000 0.000 0.286 106 V C -0.308 175.810 176.094 0.039 0.000 1.034 106 V CA -0.755 61.602 62.300 0.096 0.000 0.893 106 V CB 1.427 33.249 31.823 -0.001 0.000 0.982 106 V HN 0.754 nan 8.190 nan 0.000 0.452 107 K N 3.493 123.897 120.400 0.008 0.000 2.397 107 K HA 0.695 5.015 4.320 -0.000 0.000 0.253 107 K C -1.554 174.947 176.600 -0.165 0.000 0.932 107 K CA -0.568 55.653 56.287 -0.109 0.000 0.795 107 K CB 2.216 34.744 32.500 0.047 0.000 1.159 107 K HN 0.464 nan 8.250 nan 0.000 0.424 108 V N 5.898 125.621 119.914 -0.318 0.000 2.407 108 V HA 0.330 4.450 4.120 -0.000 0.000 0.278 108 V C 0.001 176.076 176.094 -0.032 0.000 1.037 108 V CA -0.675 61.525 62.300 -0.167 0.000 0.900 108 V CB 1.041 32.762 31.823 -0.170 0.000 0.983 108 V HN 0.689 nan 8.190 nan 0.000 0.459 109 L N 3.551 124.778 121.223 0.007 0.000 2.344 109 L HA 0.634 4.974 4.340 -0.000 0.000 0.272 109 L C 1.088 177.988 176.870 0.051 0.000 1.035 109 L CA -0.515 54.344 54.840 0.032 0.000 0.807 109 L CB 1.472 43.541 42.059 0.018 0.000 1.237 109 L HN 0.732 nan 8.230 nan 0.000 0.442 110 G N 1.222 110.054 108.800 0.053 0.000 4.198 110 G HA2 0.489 4.449 3.960 -0.000 0.000 0.282 110 G HA3 0.489 4.449 3.960 -0.000 0.000 0.282 110 G C -0.036 174.884 174.900 0.034 0.000 1.262 110 G CA -0.098 45.033 45.100 0.051 0.000 1.473 110 G HN 0.615 nan 8.290 nan 0.000 0.624 111 A N 0.463 123.300 122.820 0.027 0.000 2.290 111 A HA 0.921 5.241 4.320 -0.000 0.000 0.310 111 A C 0.896 178.490 177.584 0.017 0.000 1.202 111 A CA 0.318 52.367 52.037 0.019 0.000 0.837 111 A CB 0.597 19.605 19.000 0.014 0.000 1.139 111 A HN 1.983 nan 8.150 nan 0.000 0.509 112 G N 1.570 110.378 108.800 0.013 0.000 2.627 112 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.214 112 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.214 112 G C -0.509 174.397 174.900 0.009 0.000 1.331 112 G CA -0.147 44.959 45.100 0.010 0.000 0.891 112 G HN 1.004 nan 8.290 nan 0.000 0.539 113 Q N -1.583 118.220 119.800 0.004 0.000 2.195 113 Q HA 0.710 5.050 4.340 -0.000 0.000 0.250 113 Q C -0.368 175.632 176.000 0.001 0.000 0.988 113 Q CA -0.865 54.937 55.803 -0.002 0.000 0.911 113 Q CB 2.380 31.109 28.738 -0.015 0.000 1.258 113 Q HN 0.740 nan 8.270 nan 0.000 0.475 114 V N 1.322 121.231 119.914 -0.007 0.000 2.482 114 V HA 0.398 4.518 4.120 -0.000 0.000 0.295 114 V C -0.496 175.562 176.094 -0.059 0.000 1.026 114 V CA -0.720 61.580 62.300 -0.000 0.000 0.856 114 V CB 1.400 33.239 31.823 0.028 0.000 1.001 114 V HN 0.692 nan 8.190 nan 0.000 0.424 115 R N 3.362 123.759 120.500 -0.172 0.000 2.865 115 R HA 0.497 4.837 4.340 -0.000 0.000 0.370 115 R C -0.494 175.409 176.300 -0.662 0.000 1.168 115 R CA -0.353 55.533 56.100 -0.356 0.000 1.058 115 R CB 0.268 30.328 30.300 -0.401 0.000 1.419 115 R HN 0.746 nan 8.270 nan 0.000 0.580 116 H N -0.133 118.969 119.070 0.053 0.000 3.014 116 H HA 0.169 4.725 4.556 -0.000 0.000 0.337 116 H C -0.852 174.542 175.328 0.109 0.000 1.320 116 H CA -0.896 55.216 56.048 0.106 0.000 1.128 116 H CB 1.352 31.179 29.762 0.110 0.000 1.862 116 H HN 0.130 nan 8.280 nan 0.000 0.536 117 E N 2.150 122.521 120.200 0.286 0.000 2.105 117 E HA 0.348 4.698 4.350 -0.000 0.000 0.285 117 E C -0.359 176.372 176.600 0.219 0.000 1.055 117 E CA -0.233 56.274 56.400 0.178 0.000 0.843 117 E CB 0.999 30.770 29.700 0.119 0.000 1.067 117 E HN 0.165 nan 8.360 nan 0.000 0.398 118 L N 2.428 123.746 121.223 0.158 0.000 2.346 118 L HA 0.394 4.734 4.340 -0.000 0.000 0.276 118 L C -0.080 176.845 176.870 0.090 0.000 1.006 118 L CA -0.700 54.228 54.840 0.147 0.000 0.817 118 L CB 2.171 44.305 42.059 0.125 0.000 1.272 118 L HN 0.386 nan 8.230 nan 0.000 0.421 119 T N 4.284 118.893 114.554 0.093 0.000 2.947 119 T HA 0.495 4.845 4.350 -0.000 0.000 0.337 119 T C -0.178 174.568 174.700 0.077 0.000 1.139 119 T CA -0.344 61.789 62.100 0.056 0.000 0.992 119 T CB 0.104 69.001 68.868 0.049 0.000 1.043 119 T HN 0.242 nan 8.240 nan 0.000 0.498 120 L N 4.136 125.408 121.223 0.081 0.000 2.289 120 L HA 0.608 4.947 4.340 -0.000 0.000 0.285 120 L C -0.107 176.909 176.870 0.244 0.000 1.049 120 L CA -0.833 54.112 54.840 0.175 0.000 0.804 120 L CB 1.218 43.452 42.059 0.291 0.000 1.195 120 L HN 0.458 nan 8.230 nan 0.000 0.428 121 I N 3.091 123.806 120.570 0.241 0.000 2.382 121 I HA 0.694 4.864 4.170 -0.000 0.000 0.286 121 I C -0.055 176.194 176.117 0.220 0.000 1.002 121 I CA -0.168 61.278 61.300 0.243 0.000 1.135 121 I CB 1.657 39.733 38.000 0.125 0.000 1.288 121 I HN 0.729 nan 8.210 nan 0.000 0.448 122 A N 4.480 127.456 122.820 0.260 0.000 2.602 122 A HA 0.461 4.781 4.320 -0.000 0.000 0.290 122 A C -0.214 177.330 177.584 -0.068 0.000 1.114 122 A CA -0.590 51.401 52.037 -0.077 0.000 0.683 122 A CB 1.342 20.020 19.000 -0.537 0.000 1.281 122 A HN 0.630 nan 8.150 nan 0.000 0.416 123 D N -0.086 120.228 120.400 -0.143 0.000 2.347 123 D HA 0.126 4.766 4.640 -0.000 0.000 0.215 123 D C -0.500 175.668 176.300 -0.220 0.000 0.976 123 D CA 1.583 55.507 54.000 -0.126 0.000 0.884 123 D CB 0.411 41.148 40.800 -0.104 0.000 0.915 123 D HN 0.561 nan 8.370 nan 0.000 0.526 124 D N -1.475 118.706 120.400 -0.364 0.000 2.706 124 D HA 0.292 4.932 4.640 -0.000 0.000 0.227 124 D C -1.756 174.230 176.300 -0.524 0.000 1.233 124 D CA -0.531 53.292 54.000 -0.295 0.000 0.768 124 D CB 0.971 41.573 40.800 -0.330 0.000 1.490 124 D HN -0.302 nan 8.370 nan 0.000 0.458 125 F N 0.538 120.467 119.950 -0.035 0.000 2.629 125 F HA 0.614 5.141 4.527 -0.000 0.000 0.316 125 F C 0.443 176.238 175.800 -0.008 0.000 1.081 125 F CA -0.744 57.250 58.000 -0.011 0.000 0.954 125 F CB 2.098 41.094 39.000 -0.008 0.000 1.337 125 F HN 0.266 nan 8.300 nan 0.000 0.474 126 S N -0.723 115.094 115.700 0.195 0.000 2.681 126 S HA 0.412 4.882 4.470 -0.000 0.000 0.299 126 S C 0.669 175.331 174.600 0.102 0.000 1.113 126 S CA -0.698 57.568 58.200 0.111 0.000 1.013 126 S CB 1.896 65.141 63.200 0.074 0.000 1.076 126 S HN 0.766 nan 8.310 nan 0.000 0.534 127 E N 1.423 121.661 120.200 0.063 0.000 2.035 127 E HA -0.182 4.168 4.350 -0.000 0.000 0.204 127 E C 2.182 178.808 176.600 0.043 0.000 1.025 127 E CA 1.629 58.055 56.400 0.043 0.000 0.835 127 E CB -0.969 28.749 29.700 0.029 0.000 0.764 127 E HN 0.913 nan 8.360 nan 0.000 0.457 128 G N 0.520 109.346 108.800 0.043 0.000 2.503 128 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.221 128 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.221 128 G C 1.580 176.512 174.900 0.053 0.000 1.131 128 G CA 1.277 46.401 45.100 0.040 0.000 0.756 128 G HN 0.412 nan 8.290 nan 0.000 0.572 129 A N 0.529 123.400 122.820 0.085 0.000 1.873 129 A HA 0.042 4.361 4.320 -0.000 0.000 0.215 129 A C 2.463 180.099 177.584 0.085 0.000 1.186 129 A CA 1.653 53.765 52.037 0.125 0.000 0.616 129 A CB -0.358 18.782 19.000 0.232 0.000 0.823 129 A HN 0.376 nan 8.150 nan 0.000 0.442 130 R N -0.407 120.121 120.500 0.048 0.000 2.064 130 R HA -0.104 4.236 4.340 -0.000 0.000 0.228 130 R C 2.196 178.482 176.300 -0.023 0.000 1.144 130 R CA 1.525 57.600 56.100 -0.041 0.000 0.932 130 R CB -0.497 29.767 30.300 -0.060 0.000 0.833 130 R HN 0.643 nan 8.270 nan 0.000 0.429 131 E N 0.692 120.889 120.200 -0.004 0.000 2.136 131 E HA -0.275 4.075 4.350 -0.000 0.000 0.202 131 E C 1.951 178.552 176.600 0.001 0.000 1.019 131 E CA 1.601 57.999 56.400 -0.003 0.000 0.819 131 E CB -0.038 29.666 29.700 0.005 0.000 0.739 131 E HN 0.322 nan 8.360 nan 0.000 0.458 132 K N 0.211 120.618 120.400 0.011 0.000 2.031 132 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 132 K C 2.259 178.867 176.600 0.013 0.000 1.049 132 K CA 0.963 57.259 56.287 0.015 0.000 0.939 132 K CB -0.075 32.440 32.500 0.026 0.000 0.717 132 K HN -0.023 nan 8.250 nan 0.000 0.438 133 V N 2.234 122.157 119.914 0.014 0.000 2.407 133 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 133 V C 1.942 178.032 176.094 -0.007 0.000 1.055 133 V CA 1.780 64.086 62.300 0.010 0.000 1.049 133 V CB -0.441 31.381 31.823 -0.003 0.000 0.662 133 V HN 0.336 nan 8.190 nan 0.000 0.455 134 E N 0.345 120.531 120.200 -0.024 0.000 2.051 134 E HA -0.066 4.284 4.350 -0.000 0.000 0.189 134 E C 2.322 178.916 176.600 -0.010 0.000 0.979 134 E CA 0.983 57.368 56.400 -0.025 0.000 0.803 134 E CB -0.515 29.163 29.700 -0.038 0.000 0.761 134 E HN 0.603 nan 8.360 nan 0.000 0.451 135 G N 0.985 109.781 108.800 -0.007 0.000 2.527 135 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.219 135 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.219 135 G C 1.101 176.002 174.900 0.001 0.000 1.117 135 G CA 0.739 45.837 45.100 -0.003 0.000 0.759 135 G HN 0.281 nan 8.290 nan 0.000 0.556 136 A N -0.266 122.558 122.820 0.006 0.000 2.713 136 A HA 0.580 4.900 4.320 -0.000 0.000 0.296 136 A C 1.384 178.982 177.584 0.023 0.000 1.255 136 A CA 0.645 52.689 52.037 0.012 0.000 0.955 136 A CB -0.464 18.545 19.000 0.016 0.000 1.149 136 A HN 1.498 nan 8.150 nan 0.000 0.538 137 G N -0.844 107.965 108.800 0.015 0.000 2.324 137 G HA2 0.215 4.175 3.960 -0.000 0.000 0.292 137 G HA3 0.215 4.175 3.960 -0.000 0.000 0.292 137 G C 0.422 175.338 174.900 0.026 0.000 1.079 137 G CA 0.398 45.509 45.100 0.018 0.000 1.026 137 G HN 1.670 nan 8.290 nan 0.000 0.506 138 G N -1.264 107.545 108.800 0.015 0.000 2.708 138 G HA2 1.028 4.988 3.960 -0.000 0.000 0.289 138 G HA3 1.028 4.988 3.960 -0.000 0.000 0.289 138 G C -0.375 174.515 174.900 -0.017 0.000 1.416 138 G CA 0.497 45.606 45.100 0.015 0.000 0.829 138 G HN 1.750 nan 8.290 nan 0.000 0.480 139 S N -1.836 113.846 115.700 -0.030 0.000 2.595 139 S HA 0.772 5.242 4.470 -0.000 0.000 0.281 139 S C -1.453 173.068 174.600 -0.132 0.000 1.117 139 S CA -0.816 57.340 58.200 -0.074 0.000 0.873 139 S CB 2.074 65.240 63.200 -0.055 0.000 1.108 139 S HN 0.892 nan 8.310 nan 0.000 0.477 140 V N 1.582 121.351 119.914 -0.242 0.000 2.378 140 V HA 0.437 4.557 4.120 -0.000 0.000 0.288 140 V C -0.637 175.234 176.094 -0.371 0.000 1.016 140 V CA -0.424 61.584 62.300 -0.488 0.000 0.840 140 V CB 1.321 32.584 31.823 -0.934 0.000 0.994 140 V HN 0.967 nan 8.190 nan 0.000 0.431 141 E N 4.208 124.295 120.200 -0.188 0.000 2.109 141 E HA 0.340 4.690 4.350 -0.000 0.000 0.278 141 E C -0.920 175.744 176.600 0.107 0.000 0.954 141 E CA -0.828 55.551 56.400 -0.035 0.000 0.779 141 E CB 1.998 31.709 29.700 0.019 0.000 1.093 141 E HN 0.378 nan 8.360 nan 0.000 0.401 142 L N 3.721 124.999 121.223 0.091 0.000 2.313 142 L HA 0.141 4.481 4.340 -0.000 0.000 0.282 142 L C 0.105 177.040 176.870 0.107 0.000 1.092 142 L CA 0.355 55.302 54.840 0.179 0.000 0.831 142 L CB 0.835 42.961 42.059 0.112 0.000 1.159 142 L HN 0.446 nan 8.230 nan 0.000 0.442 143 T N 3.809 118.428 114.554 0.107 0.000 2.791 143 T HA -0.046 4.304 4.350 -0.000 0.000 0.323 143 T C 1.094 175.815 174.700 0.035 0.000 1.082 143 T CA -0.041 62.094 62.100 0.058 0.000 1.084 143 T CB 0.275 69.167 68.868 0.040 0.000 0.992 143 T HN 0.608 nan 8.240 nan 0.000 0.547 144 D N 0.416 120.832 120.400 0.026 0.000 2.144 144 D HA -0.087 4.553 4.640 -0.000 0.000 0.199 144 D C 2.123 178.430 176.300 0.011 0.000 0.984 144 D CA 0.742 54.752 54.000 0.017 0.000 0.834 144 D CB 0.039 40.849 40.800 0.016 0.000 0.955 144 D HN 0.384 nan 8.370 nan 0.000 0.465 145 L N 1.033 122.262 121.223 0.010 0.000 2.017 145 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 145 L C 2.299 179.157 176.870 -0.019 0.000 1.073 145 L CA 1.733 56.575 54.840 0.003 0.000 0.745 145 L CB -0.601 41.465 42.059 0.012 0.000 0.894 145 L HN -0.001 nan 8.230 nan 0.000 0.432 146 G N -0.638 108.146 108.800 -0.026 0.000 2.615 146 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.213 146 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.213 146 G C 0.764 175.649 174.900 -0.024 0.000 1.135 146 G CA 0.195 45.267 45.100 -0.047 0.000 0.772 146 G HN 0.567 nan 8.290 nan 0.000 0.542 147 E N 0.499 120.693 120.200 -0.010 0.000 2.705 147 E HA 0.085 4.435 4.350 -0.000 0.000 0.272 147 E C 0.292 176.886 176.600 -0.011 0.000 1.528 147 E CA 0.012 56.410 56.400 -0.005 0.000 1.750 147 E CB -0.015 29.686 29.700 0.002 0.000 1.439 147 E HN 0.600 nan 8.360 nan 0.000 0.449 148 E N 0.642 120.828 120.200 -0.023 0.000 2.651 148 E HA 0.106 4.456 4.350 -0.000 0.000 0.208 148 E C 0.100 176.688 176.600 -0.021 0.000 0.997 148 E CA -0.225 56.161 56.400 -0.022 0.000 1.020 148 E CB 0.642 30.321 29.700 -0.035 0.000 1.052 148 E HN -0.041 nan 8.360 nan 0.000 0.465 149 R N 2.083 122.574 120.500 -0.015 0.000 4.071 149 R HA 0.262 4.602 4.340 -0.000 0.000 0.220 149 R C -0.269 176.029 176.300 -0.003 0.000 1.614 149 R CA 0.207 56.301 56.100 -0.009 0.000 1.505 149 R CB -0.248 30.050 30.300 -0.004 0.000 1.384 149 R HN 0.323 nan 8.270 nan 0.000 0.758 150 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 150 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481