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 1q7y_1_M DATA FIRST_RESID 1 DATA SEQUENCE TSKKKRQRGS RTHGGGSHKN RRGAGHRGGR GDAGRDKHEF HNHEPLGKSG DATA SEQUENCE FKRPQKVQEE AATIDVREID ENVTLLAADD VAEXXXXXFR VDVRDVVEEA DATA SEQUENCE DDADYVKVLG AGQVRHELTL IADDFSEGAR EKVEGAGGSV ELTDLGEERQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.700 174.700 0.001 0.000 1.109 1 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 2 S N 1.103 116.804 115.700 0.003 0.000 2.608 2 S HA 0.531 5.001 4.470 -0.000 0.000 0.291 2 S C 1.275 175.878 174.600 0.005 0.000 1.146 2 S CA -0.880 57.323 58.200 0.005 0.000 1.043 2 S CB 2.010 65.215 63.200 0.009 0.000 1.037 2 S HN 0.869 nan 8.310 nan 0.000 0.520 3 K N 1.537 121.941 120.400 0.007 0.000 2.044 3 K HA -0.157 4.163 4.320 -0.000 0.000 0.210 3 K C 1.874 178.482 176.600 0.013 0.000 1.049 3 K CA 1.554 57.845 56.287 0.007 0.000 0.927 3 K CB -0.274 32.233 32.500 0.011 0.000 0.713 3 K HN 0.677 nan 8.250 nan 0.000 0.443 4 K N 0.414 120.831 120.400 0.028 0.000 2.057 4 K HA -0.184 4.135 4.320 -0.000 0.000 0.207 4 K C 2.139 178.760 176.600 0.034 0.000 1.049 4 K CA 1.421 57.738 56.287 0.050 0.000 0.931 4 K CB -0.093 32.441 32.500 0.056 0.000 0.714 4 K HN -0.036 nan 8.250 nan 0.000 0.440 5 K N 1.488 121.899 120.400 0.019 0.000 2.113 5 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 5 K C 1.623 178.218 176.600 -0.008 0.000 1.047 5 K CA 1.494 57.787 56.287 0.011 0.000 0.928 5 K CB -0.059 32.445 32.500 0.006 0.000 0.716 5 K HN 0.036 nan 8.250 nan 0.000 0.446 6 R N -0.029 120.460 120.500 -0.018 0.000 2.339 6 R HA 0.000 4.340 4.340 -0.000 0.000 0.199 6 R C 1.380 177.628 176.300 -0.086 0.000 1.018 6 R CA 0.366 56.442 56.100 -0.040 0.000 1.036 6 R CB 0.098 30.379 30.300 -0.032 0.000 0.899 6 R HN 0.241 nan 8.270 nan 0.000 0.473 7 Q N 0.362 120.089 119.800 -0.121 0.000 2.436 7 Q HA -0.002 4.338 4.340 -0.000 0.000 0.209 7 Q C 0.275 176.055 176.000 -0.367 0.000 0.965 7 Q CA 0.698 56.303 55.803 -0.331 0.000 0.910 7 Q CB 0.104 28.543 28.738 -0.498 0.000 0.980 7 Q HN 0.077 nan 8.270 nan 0.000 0.491 8 R N 0.341 120.753 120.500 -0.148 0.000 2.370 8 R HA 0.260 4.600 4.340 -0.000 0.000 0.309 8 R C 0.920 177.173 176.300 -0.078 0.000 1.059 8 R CA 0.832 56.883 56.100 -0.081 0.000 0.981 8 R CB 0.291 30.583 30.300 -0.014 0.000 0.972 8 R HN 0.409 nan 8.270 nan 0.000 0.437 9 G N 1.207 109.966 108.800 -0.068 0.000 2.278 9 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.210 9 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.210 9 G C 0.875 175.740 174.900 -0.059 0.000 1.000 9 G CA 0.334 45.405 45.100 -0.048 0.000 0.635 9 G HN 0.570 nan 8.290 nan 0.000 0.495 10 S N 0.498 116.133 115.700 -0.109 0.000 2.474 10 S HA 0.131 4.601 4.470 -0.000 0.000 0.235 10 S C 1.583 176.154 174.600 -0.047 0.000 0.997 10 S CA 1.554 59.697 58.200 -0.096 0.000 0.949 10 S CB 0.133 63.236 63.200 -0.161 0.000 0.766 10 S HN 1.708 nan 8.310 nan 0.000 0.517 11 R N 0.121 120.610 120.500 -0.019 0.000 1.254 11 R HA -0.273 4.067 4.340 -0.000 0.000 0.021 11 R C 1.378 177.758 176.300 0.134 0.000 0.960 11 R CA 2.605 58.735 56.100 0.050 0.000 1.975 11 R CB -2.562 27.753 30.300 0.025 0.000 0.151 11 R HN 0.614 nan 8.270 nan 0.000 0.730 12 T N -1.347 113.265 114.554 0.097 0.000 3.160 12 T HA 0.065 4.415 4.350 -0.000 0.000 0.257 12 T C 0.521 175.340 174.700 0.197 0.000 1.147 12 T CA 0.904 63.086 62.100 0.137 0.000 1.064 12 T CB -0.378 68.543 68.868 0.089 0.000 0.949 12 T HN 0.615 nan 8.240 nan 0.000 0.526 13 H N 1.032 120.113 119.070 0.018 0.000 2.690 13 H HA -0.209 4.347 4.556 -0.000 0.000 0.309 13 H C 1.538 176.878 175.328 0.020 0.000 1.138 13 H CA 0.699 56.757 56.048 0.017 0.000 1.142 13 H CB -1.722 28.051 29.762 0.018 0.000 1.410 13 H HN 0.822 nan 8.280 nan 0.000 0.409 14 G N -1.291 107.551 108.800 0.071 0.000 2.148 14 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 14 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 14 G C 1.090 176.031 174.900 0.068 0.000 0.981 14 G CA 0.514 45.648 45.100 0.056 0.000 0.670 14 G HN 0.884 nan 8.290 nan 0.000 0.528 15 G N -0.230 108.618 108.800 0.081 0.000 3.314 15 G HA2 0.570 4.530 3.960 -0.000 0.000 0.238 15 G HA3 0.570 4.530 3.960 -0.000 0.000 0.238 15 G C 1.481 176.409 174.900 0.046 0.000 1.184 15 G CA 1.344 46.487 45.100 0.073 0.000 0.806 15 G HN 1.931 nan 8.290 nan 0.000 0.536 16 G N 0.285 109.110 108.800 0.042 0.000 2.564 16 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.273 16 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.273 16 G C 0.568 175.481 174.900 0.022 0.000 1.242 16 G CA 0.067 45.183 45.100 0.028 0.000 0.951 16 G HN 1.148 nan 8.290 nan 0.000 0.564 17 S N 0.695 116.396 115.700 0.002 0.000 2.571 17 S HA -0.004 4.466 4.470 -0.000 0.000 0.298 17 S C 1.703 176.285 174.600 -0.031 0.000 1.280 17 S CA 1.044 59.238 58.200 -0.009 0.000 1.052 17 S CB 0.055 63.221 63.200 -0.057 0.000 0.799 17 S HN 1.581 nan 8.310 nan 0.000 0.501 18 H N 3.779 122.834 119.070 -0.025 0.000 2.563 18 H HA 0.166 4.722 4.556 -0.000 0.000 0.272 18 H C 0.864 176.161 175.328 -0.052 0.000 1.005 18 H CA 0.793 56.823 56.048 -0.029 0.000 1.171 18 H CB 0.028 29.782 29.762 -0.013 0.000 1.351 18 H HN 0.625 nan 8.280 nan 0.000 0.602 19 K N 0.203 120.226 120.400 -0.628 0.000 2.404 19 K HA 0.036 4.356 4.320 -0.000 0.000 0.194 19 K C 1.031 177.431 176.600 -0.334 0.000 1.023 19 K CA -0.128 55.840 56.287 -0.532 0.000 1.094 19 K CB 0.450 32.709 32.500 -0.403 0.000 0.841 19 K HN 0.250 nan 8.250 nan 0.000 0.523 20 N N 1.605 120.112 118.700 -0.322 0.000 2.124 20 N HA -0.054 4.685 4.740 -0.000 0.000 0.189 20 N C 0.379 175.468 175.510 -0.701 0.000 1.050 20 N CA 0.951 53.693 53.050 -0.513 0.000 0.848 20 N CB -0.146 38.105 38.487 -0.392 0.000 1.027 20 N HN -0.001 nan 8.380 nan 0.000 0.435 21 R N 1.905 122.175 120.500 -0.384 0.000 3.206 21 R HA 0.129 4.468 4.340 -0.000 0.000 0.209 21 R C 0.847 177.095 176.300 -0.086 0.000 1.632 21 R CA 0.161 56.154 56.100 -0.178 0.000 1.234 21 R CB 0.180 30.466 30.300 -0.023 0.000 1.270 21 R HN 0.243 nan 8.270 nan 0.000 0.665 22 R N -0.073 120.374 120.500 -0.088 0.000 1.799 22 R HA 0.353 4.693 4.340 -0.000 0.000 0.119 22 R C 1.198 177.513 176.300 0.024 0.000 1.882 22 R CA -0.112 55.970 56.100 -0.029 0.000 1.770 22 R CB -0.177 30.094 30.300 -0.049 0.000 1.326 22 R HN 0.464 nan 8.270 nan 0.000 0.521 23 G N -0.716 108.105 108.800 0.035 0.000 2.641 23 G HA2 0.358 4.318 3.960 -0.000 0.000 0.239 23 G HA3 0.358 4.318 3.960 -0.000 0.000 0.239 23 G C 0.352 175.294 174.900 0.070 0.000 1.402 23 G CA 0.115 45.242 45.100 0.044 0.000 1.046 23 G HN 0.467 nan 8.290 nan 0.000 0.565 24 A N -0.862 121.989 122.820 0.053 0.000 2.248 24 A HA 0.217 4.537 4.320 -0.000 0.000 0.210 24 A C 2.237 179.859 177.584 0.063 0.000 1.174 24 A CA 1.733 53.802 52.037 0.054 0.000 0.750 24 A CB -0.650 18.375 19.000 0.041 0.000 0.780 24 A HN 0.881 nan 8.150 nan 0.000 0.478 25 G N -1.604 107.238 108.800 0.070 0.000 2.464 25 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 25 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 25 G C 1.327 176.291 174.900 0.107 0.000 1.138 25 G CA 0.949 46.089 45.100 0.066 0.000 0.793 25 G HN 0.705 nan 8.290 nan 0.000 0.539 26 H N 0.522 119.596 119.070 0.006 0.000 2.556 26 H HA 0.219 4.775 4.556 -0.000 0.000 0.268 26 H C 1.910 177.250 175.328 0.020 0.000 0.996 26 H CA 0.356 56.407 56.048 0.006 0.000 1.157 26 H CB 0.085 29.846 29.762 -0.002 0.000 1.355 26 H HN 0.257 nan 8.280 nan 0.000 0.597 27 R N -0.973 119.525 120.500 -0.002 0.000 2.543 27 R HA 0.218 4.558 4.340 -0.000 0.000 0.323 27 R C 0.678 177.000 176.300 0.037 0.000 1.002 27 R CA 0.336 56.414 56.100 -0.037 0.000 1.106 27 R CB 0.672 30.967 30.300 -0.008 0.000 1.280 27 R HN 0.323 nan 8.270 nan 0.000 0.549 28 G N 1.453 110.298 108.800 0.076 0.000 2.273 28 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.280 28 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.280 28 G C 0.426 175.466 174.900 0.233 0.000 1.047 28 G CA 0.359 45.570 45.100 0.186 0.000 0.869 28 G HN 0.755 nan 8.290 nan 0.000 0.502 29 G N -1.896 106.978 108.800 0.124 0.000 2.663 29 G HA2 0.249 4.209 3.960 -0.000 0.000 0.686 29 G HA3 0.249 4.209 3.960 -0.000 0.000 0.686 29 G C -0.319 174.622 174.900 0.069 0.000 1.246 29 G CA 0.152 45.314 45.100 0.104 0.000 0.795 29 G HN 1.068 nan 8.290 nan 0.000 0.627 30 R N 0.865 121.396 120.500 0.051 0.000 2.537 30 R HA 0.537 4.877 4.340 -0.000 0.000 0.280 30 R C 1.758 178.079 176.300 0.035 0.000 1.058 30 R CA 2.200 58.322 56.100 0.037 0.000 1.057 30 R CB 0.330 30.648 30.300 0.030 0.000 0.973 30 R HN 2.496 nan 8.270 nan 0.000 0.438 31 G N 3.094 111.912 108.800 0.030 0.000 2.627 31 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.312 31 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.312 31 G C 0.019 174.945 174.900 0.043 0.000 1.299 31 G CA 0.484 45.603 45.100 0.032 0.000 0.989 31 G HN 0.706 nan 8.290 nan 0.000 0.547 32 D N 2.121 122.551 120.400 0.050 0.000 2.348 32 D HA 0.373 5.013 4.640 -0.000 0.000 0.248 32 D C 1.491 177.784 176.300 -0.012 0.000 1.142 32 D CA 0.975 55.016 54.000 0.068 0.000 0.904 32 D CB -0.682 40.181 40.800 0.105 0.000 0.901 32 D HN 0.864 nan 8.370 nan 0.000 0.523 33 A N -0.254 122.564 122.820 -0.003 0.000 2.565 33 A HA 0.366 4.686 4.320 -0.000 0.000 0.237 33 A C 1.649 179.163 177.584 -0.115 0.000 1.053 33 A CA 0.758 52.785 52.037 -0.016 0.000 0.755 33 A CB 0.028 19.058 19.000 0.049 0.000 0.980 33 A HN 0.395 nan 8.150 nan 0.000 0.506 34 G N 1.945 110.642 108.800 -0.172 0.000 2.162 34 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 34 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 34 G C 0.761 175.390 174.900 -0.452 0.000 0.976 34 G CA 0.977 45.797 45.100 -0.467 0.000 0.655 34 G HN 1.628 nan 8.290 nan 0.000 0.533 35 R N 0.871 121.115 120.500 -0.425 0.000 2.377 35 R HA 0.111 4.451 4.340 -0.000 0.000 0.207 35 R C 1.445 177.505 176.300 -0.399 0.000 1.075 35 R CA 1.984 57.627 56.100 -0.762 0.000 1.035 35 R CB -0.266 29.388 30.300 -1.077 0.000 0.857 35 R HN 0.491 nan 8.270 nan 0.000 0.475 36 D N -1.718 118.556 120.400 -0.210 0.000 2.514 36 D HA 0.097 4.737 4.640 -0.000 0.000 0.225 36 D C 0.660 176.930 176.300 -0.051 0.000 1.159 36 D CA -0.224 53.711 54.000 -0.108 0.000 0.823 36 D CB 0.266 41.004 40.800 -0.104 0.000 1.097 36 D HN 0.001 nan 8.370 nan 0.000 0.519 37 K N 0.685 121.074 120.400 -0.019 0.000 3.233 37 K HA 0.109 4.429 4.320 -0.000 0.000 0.241 37 K C 2.054 178.782 176.600 0.214 0.000 1.172 37 K CA 0.335 56.679 56.287 0.096 0.000 1.272 37 K CB -0.628 31.984 32.500 0.186 0.000 1.914 37 K HN 0.157 nan 8.250 nan 0.000 0.454 38 H N 1.032 120.165 119.070 0.106 0.000 2.436 38 H HA 0.157 4.713 4.556 -0.000 0.000 0.294 38 H C -0.254 175.130 175.328 0.093 0.000 1.048 38 H CA 0.666 56.779 56.048 0.109 0.000 1.353 38 H CB 0.111 29.915 29.762 0.070 0.000 1.414 38 H HN 0.264 nan 8.280 nan 0.000 0.536 39 E N 1.151 121.233 120.200 -0.197 0.000 3.351 39 E HA 0.140 4.490 4.350 -0.000 0.000 0.220 39 E C -0.085 176.488 176.600 -0.045 0.000 1.150 39 E CA -0.525 55.834 56.400 -0.068 0.000 1.359 39 E CB 0.029 29.694 29.700 -0.058 0.000 1.365 39 E HN 0.432 nan 8.360 nan 0.000 0.434 40 F N -1.044 118.811 119.950 -0.158 0.000 2.416 40 F HA 0.105 4.632 4.527 -0.000 0.000 0.296 40 F C 0.974 176.756 175.800 -0.030 0.000 1.099 40 F CA -0.124 57.774 58.000 -0.170 0.000 1.427 40 F CB -0.333 38.525 39.000 -0.236 0.000 1.079 40 F HN 0.064 nan 8.300 nan 0.000 0.536 41 H N 2.930 121.722 119.070 -0.463 0.000 3.167 41 H HA -0.040 4.516 4.556 -0.000 0.000 0.306 41 H C 0.238 175.555 175.328 -0.019 0.000 0.965 41 H CA 0.977 56.836 56.048 -0.315 0.000 1.408 41 H CB -0.435 29.087 29.762 -0.400 0.000 1.406 41 H HN 0.495 nan 8.280 nan 0.000 0.576 42 N N 1.598 120.372 118.700 0.124 0.000 2.758 42 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 42 N C -1.128 174.361 175.510 -0.035 0.000 1.076 42 N CA 0.254 53.329 53.050 0.042 0.000 0.696 42 N CB -1.091 37.386 38.487 -0.017 0.000 0.979 42 N HN 0.637 nan 8.380 nan 0.000 0.550 43 H N -0.178 118.919 119.070 0.045 0.000 2.759 43 H HA 0.291 4.847 4.556 -0.000 0.000 0.354 43 H C -0.544 174.807 175.328 0.039 0.000 1.074 43 H CA -0.639 55.428 56.048 0.032 0.000 1.226 43 H CB 1.131 30.913 29.762 0.033 0.000 1.648 43 H HN 0.108 nan 8.280 nan 0.000 0.529 44 E N 4.614 124.893 120.200 0.133 0.000 2.392 44 E HA 0.065 4.415 4.350 -0.000 0.000 0.264 44 E C -1.878 174.777 176.600 0.092 0.000 1.024 44 E CA -1.615 54.838 56.400 0.088 0.000 0.903 44 E CB 0.397 30.128 29.700 0.052 0.000 0.963 44 E HN 0.434 nan 8.360 nan 0.000 0.432 45 P HA -0.104 nan 4.420 nan 0.000 0.270 45 P C -0.252 177.060 177.300 0.021 0.000 1.216 45 P CA 0.341 63.462 63.100 0.035 0.000 0.788 45 P CB 0.597 32.307 31.700 0.018 0.000 0.883 46 L N 0.141 121.364 121.223 -0.001 0.000 2.475 46 L HA 0.587 4.927 4.340 -0.000 0.000 0.250 46 L C 1.356 178.225 176.870 -0.002 0.000 1.224 46 L CA 0.458 55.295 54.840 -0.006 0.000 0.821 46 L CB -0.538 41.507 42.059 -0.023 0.000 1.141 46 L HN 0.851 nan 8.230 nan 0.000 0.494 47 G N 0.030 108.830 108.800 -0.001 0.000 2.423 47 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.684 47 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.684 47 G C -1.503 173.403 174.900 0.009 0.000 1.309 47 G CA -0.914 44.187 45.100 0.002 0.000 0.950 47 G HN 0.468 nan 8.290 nan 0.000 0.587 48 K N -0.273 120.134 120.400 0.012 0.000 2.221 48 K HA 0.720 5.040 4.320 -0.000 0.000 0.258 48 K C -0.660 175.956 176.600 0.026 0.000 0.944 48 K CA -0.637 55.662 56.287 0.020 0.000 0.823 48 K CB 1.984 34.497 32.500 0.021 0.000 1.113 48 K HN 0.482 nan 8.250 nan 0.000 0.431 49 S N 1.257 116.977 115.700 0.033 0.000 2.733 49 S HA 0.596 5.066 4.470 -0.000 0.000 0.294 49 S C -0.127 174.511 174.600 0.063 0.000 1.149 49 S CA 0.323 58.547 58.200 0.041 0.000 1.034 49 S CB 0.915 64.133 63.200 0.029 0.000 1.015 49 S HN 0.950 nan 8.310 nan 0.000 0.486 50 G N 3.873 112.732 108.800 0.099 0.000 2.575 50 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.267 50 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.267 50 G C -0.488 174.574 174.900 0.270 0.000 1.264 50 G CA 0.588 45.800 45.100 0.188 0.000 0.935 50 G HN 1.732 nan 8.290 nan 0.000 0.568 51 F N -1.981 117.969 119.950 0.001 0.000 2.685 51 F HA 0.898 5.425 4.527 -0.000 0.000 0.315 51 F C -0.670 175.130 175.800 0.000 0.000 1.126 51 F CA -1.376 56.624 58.000 0.000 0.000 0.950 51 F CB 1.543 40.543 39.000 0.001 0.000 1.360 51 F HN 0.590 nan 8.300 nan 0.000 0.469 52 K N 1.637 121.948 120.400 -0.148 0.000 2.422 52 K HA 0.495 4.815 4.320 -0.000 0.000 0.251 52 K C -1.140 175.383 176.600 -0.130 0.000 0.933 52 K CA -1.010 55.109 56.287 -0.280 0.000 0.798 52 K CB 2.778 35.207 32.500 -0.118 0.000 1.238 52 K HN 0.638 nan 8.250 nan 0.000 0.428 53 R N 2.117 122.510 120.500 -0.179 0.000 2.500 53 R HA 0.256 4.596 4.340 -0.000 0.000 0.275 53 R C -2.175 174.121 176.300 -0.006 0.000 1.051 53 R CA -1.768 54.327 56.100 -0.008 0.000 1.088 53 R CB 0.269 30.562 30.300 -0.011 0.000 1.063 53 R HN 0.382 nan 8.270 nan 0.000 0.511 54 P HA -0.084 nan 4.420 nan 0.000 0.264 54 P C -0.224 177.074 177.300 -0.003 0.000 1.193 54 P CA 0.328 63.435 63.100 0.013 0.000 0.763 54 P CB 0.621 32.335 31.700 0.023 0.000 0.810 55 Q N 2.778 122.571 119.800 -0.011 0.000 2.197 55 Q HA -0.234 4.106 4.340 -0.000 0.000 0.211 55 Q C 1.483 177.474 176.000 -0.014 0.000 0.993 55 Q CA 2.065 57.857 55.803 -0.018 0.000 0.883 55 Q CB -0.459 28.269 28.738 -0.017 0.000 0.916 55 Q HN 0.641 nan 8.270 nan 0.000 0.418 56 K N -0.235 120.161 120.400 -0.006 0.000 2.458 56 K HA 0.120 4.440 4.320 -0.000 0.000 0.194 56 K C 0.785 177.387 176.600 0.002 0.000 1.024 56 K CA 0.285 56.570 56.287 -0.003 0.000 1.108 56 K CB 0.603 33.103 32.500 0.001 0.000 0.846 56 K HN -0.056 nan 8.250 nan 0.000 0.518 57 V N 1.209 121.125 119.914 0.004 0.000 3.319 57 V HA 0.078 4.198 4.120 -0.000 0.000 0.317 57 V C -0.174 175.924 176.094 0.006 0.000 1.411 57 V CA -0.170 62.137 62.300 0.012 0.000 1.112 57 V CB -0.180 31.657 31.823 0.023 0.000 1.031 57 V HN 0.316 nan 8.190 nan 0.000 0.448 58 Q N 1.016 120.811 119.800 -0.008 0.000 2.325 58 Q HA 0.425 4.764 4.340 -0.000 0.000 0.262 58 Q C -0.519 175.463 176.000 -0.030 0.000 0.968 58 Q CA -0.131 55.659 55.803 -0.022 0.000 0.877 58 Q CB 1.939 30.655 28.738 -0.037 0.000 1.253 58 Q HN 0.490 nan 8.270 nan 0.000 0.448 59 E N 2.230 122.410 120.200 -0.033 0.000 2.167 59 E HA 0.087 4.437 4.350 -0.000 0.000 0.284 59 E C -0.806 175.708 176.600 -0.143 0.000 1.016 59 E CA -0.238 56.123 56.400 -0.065 0.000 0.817 59 E CB 1.135 30.829 29.700 -0.009 0.000 1.080 59 E HN 0.396 nan 8.360 nan 0.000 0.397 60 E N 2.962 123.054 120.200 -0.181 0.000 2.063 60 E HA 0.352 4.702 4.350 -0.000 0.000 0.265 60 E C -1.161 175.241 176.600 -0.330 0.000 0.919 60 E CA -0.645 55.631 56.400 -0.207 0.000 0.756 60 E CB 0.783 30.402 29.700 -0.136 0.000 1.120 60 E HN 0.545 nan 8.360 nan 0.000 0.414 61 A N 3.467 126.031 122.820 -0.427 0.000 2.409 61 A HA 0.530 4.850 4.320 -0.000 0.000 0.262 61 A C 0.083 177.514 177.584 -0.255 0.000 1.113 61 A CA -0.074 51.641 52.037 -0.537 0.000 0.790 61 A CB 0.776 19.412 19.000 -0.607 0.000 1.046 61 A HN 0.683 nan 8.150 nan 0.000 0.496 62 A N 3.209 125.909 122.820 -0.200 0.000 2.343 62 A HA 0.569 4.889 4.320 -0.000 0.000 0.305 62 A C 0.689 178.230 177.584 -0.072 0.000 1.308 62 A CA 0.234 52.208 52.037 -0.105 0.000 0.949 62 A CB -0.581 18.373 19.000 -0.077 0.000 1.148 62 A HN 1.313 nan 8.150 nan 0.000 0.545 63 T N 0.470 114.987 114.554 -0.060 0.000 2.895 63 T HA 0.754 5.104 4.350 -0.000 0.000 0.283 63 T C -0.318 174.361 174.700 -0.035 0.000 1.014 63 T CA -0.666 61.409 62.100 -0.042 0.000 1.037 63 T CB 1.274 70.124 68.868 -0.031 0.000 1.006 63 T HN 0.711 nan 8.240 nan 0.000 0.468 64 I N 0.726 121.277 120.570 -0.032 0.000 2.775 64 I HA 0.353 4.523 4.170 -0.000 0.000 0.295 64 I C -1.618 174.493 176.117 -0.011 0.000 1.287 64 I CA -0.841 60.445 61.300 -0.024 0.000 1.029 64 I CB 2.213 40.196 38.000 -0.029 0.000 1.282 64 I HN 0.699 nan 8.210 nan 0.000 0.426 65 D N 6.263 126.661 120.400 -0.002 0.000 2.198 65 D HA 0.171 4.811 4.640 -0.000 0.000 0.245 65 D C 1.398 177.707 176.300 0.016 0.000 1.079 65 D CA -0.136 53.870 54.000 0.010 0.000 0.854 65 D CB 2.458 43.262 40.800 0.007 0.000 1.148 65 D HN 0.503 nan 8.370 nan 0.000 0.456 66 V N 2.797 122.730 119.914 0.032 0.000 2.252 66 V HA -0.373 3.747 4.120 -0.000 0.000 0.255 66 V C 2.330 178.437 176.094 0.022 0.000 1.071 66 V CA 2.230 64.553 62.300 0.039 0.000 1.050 66 V CB -0.794 31.060 31.823 0.051 0.000 0.654 66 V HN 0.713 nan 8.190 nan 0.000 0.448 67 R N 0.611 121.119 120.500 0.014 0.000 2.140 67 R HA -0.311 4.029 4.340 -0.000 0.000 0.250 67 R C 2.490 178.792 176.300 0.002 0.000 1.150 67 R CA 2.575 58.679 56.100 0.006 0.000 0.966 67 R CB -0.542 29.759 30.300 0.002 0.000 0.869 67 R HN 0.847 nan 8.270 nan 0.000 0.445 68 E N 0.254 120.454 120.200 -0.000 0.000 2.028 68 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 68 E C 2.149 178.742 176.600 -0.012 0.000 0.988 68 E CA 1.457 57.853 56.400 -0.007 0.000 0.799 68 E CB -0.110 29.585 29.700 -0.009 0.000 0.755 68 E HN 0.464 nan 8.360 nan 0.000 0.447 69 I N 1.688 122.254 120.570 -0.008 0.000 2.091 69 I HA -0.315 3.855 4.170 -0.000 0.000 0.239 69 I C 2.622 178.721 176.117 -0.030 0.000 1.061 69 I CA 1.678 62.967 61.300 -0.017 0.000 1.317 69 I CB -0.549 37.453 38.000 0.003 0.000 1.031 69 I HN 0.250 nan 8.210 nan 0.000 0.401 70 D N 0.939 121.341 120.400 0.003 0.000 2.123 70 D HA -0.223 4.417 4.640 -0.000 0.000 0.196 70 D C 1.917 178.241 176.300 0.040 0.000 0.992 70 D CA 1.480 55.506 54.000 0.043 0.000 0.833 70 D CB -0.009 40.819 40.800 0.048 0.000 0.954 70 D HN 0.454 nan 8.370 nan 0.000 0.455 71 E N -0.299 119.906 120.200 0.010 0.000 2.333 71 E HA -0.090 4.260 4.350 -0.000 0.000 0.198 71 E C 0.764 177.355 176.600 -0.014 0.000 1.007 71 E CA 0.483 56.888 56.400 0.008 0.000 0.845 71 E CB 0.068 29.767 29.700 -0.001 0.000 0.766 71 E HN 0.336 nan 8.360 nan 0.000 0.507 72 N N 0.401 119.071 118.700 -0.051 0.000 2.291 72 N HA 0.011 4.751 4.740 -0.000 0.000 0.244 72 N C 1.573 176.981 175.510 -0.169 0.000 1.216 72 N CA 0.237 53.238 53.050 -0.082 0.000 0.879 72 N CB 1.163 39.617 38.487 -0.056 0.000 1.167 72 N HN 0.041 nan 8.380 nan 0.000 0.515 73 V N -0.058 119.677 119.914 -0.299 0.000 2.252 73 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 73 V C 2.679 178.431 176.094 -0.571 0.000 1.056 73 V CA 2.476 64.403 62.300 -0.622 0.000 1.022 73 V CB -1.875 29.213 31.823 -1.226 0.000 0.641 73 V HN 0.299 nan 8.190 nan 0.000 0.445 74 T N 0.757 115.042 114.554 -0.449 0.000 2.665 74 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 74 T C 1.933 176.600 174.700 -0.055 0.000 1.035 74 T CA 2.274 64.286 62.100 -0.146 0.000 1.151 74 T CB -1.070 67.758 68.868 -0.067 0.000 0.862 74 T HN 0.545 nan 8.240 nan 0.000 0.438 75 L N 0.217 121.396 121.223 -0.073 0.000 2.265 75 L HA 0.148 4.488 4.340 -0.000 0.000 0.215 75 L C 1.704 178.556 176.870 -0.029 0.000 1.117 75 L CA 0.789 55.606 54.840 -0.038 0.000 0.782 75 L CB -0.909 41.128 42.059 -0.037 0.000 0.914 75 L HN 0.259 nan 8.230 nan 0.000 0.441 76 L N 0.907 122.100 121.223 -0.050 0.000 2.873 76 L HA 0.188 4.528 4.340 -0.000 0.000 0.236 76 L C 1.995 178.877 176.870 0.019 0.000 1.375 76 L CA -0.479 54.347 54.840 -0.023 0.000 1.239 76 L CB -0.087 41.947 42.059 -0.042 0.000 1.603 76 L HN 0.116 nan 8.230 nan 0.000 0.430 77 A N 0.818 123.655 122.820 0.028 0.000 2.032 77 A HA -0.172 4.148 4.320 -0.000 0.000 0.221 77 A C 2.007 179.619 177.584 0.047 0.000 1.165 77 A CA 1.651 53.719 52.037 0.052 0.000 0.645 77 A CB -0.162 18.860 19.000 0.036 0.000 0.807 77 A HN 0.551 nan 8.150 nan 0.000 0.453 78 A N -0.369 122.470 122.820 0.031 0.000 2.648 78 A HA 0.389 4.709 4.320 -0.000 0.000 0.269 78 A C -0.303 177.301 177.584 0.032 0.000 1.392 78 A CA -0.039 52.014 52.037 0.026 0.000 1.019 78 A CB -0.224 18.785 19.000 0.016 0.000 1.009 78 A HN 0.340 nan 8.150 nan 0.000 0.565 79 D N 0.344 120.774 120.400 0.051 0.000 2.738 79 D HA 0.144 4.784 4.640 -0.000 0.000 0.218 79 D C -1.515 174.843 176.300 0.096 0.000 1.345 79 D CA -0.413 53.625 54.000 0.062 0.000 0.943 79 D CB 1.100 41.934 40.800 0.056 0.000 1.514 79 D HN 0.181 nan 8.370 nan 0.000 0.585 80 D N 0.537 120.979 120.400 0.071 0.000 3.794 80 D HA -0.101 4.539 4.640 -0.000 0.000 0.141 80 D C -0.344 176.000 176.300 0.073 0.000 0.967 80 D CA 1.171 55.207 54.000 0.060 0.000 0.585 80 D CB 0.563 41.394 40.800 0.051 0.000 1.063 80 D HN -0.056 nan 8.370 nan 0.000 0.520 81 V N 1.240 121.143 119.914 -0.019 0.000 2.604 81 V HA 0.850 4.970 4.120 -0.000 0.000 0.305 81 V C 0.538 176.539 176.094 -0.156 0.000 1.043 81 V CA -0.321 61.874 62.300 -0.175 0.000 0.888 81 V CB 1.597 33.273 31.823 -0.245 0.000 0.995 81 V HN 0.772 nan 8.190 nan 0.000 0.429 82 A N 2.815 125.517 122.820 -0.197 0.000 4.015 82 A HA 0.947 5.267 4.320 -0.000 0.000 0.233 82 A C 0.353 177.858 177.584 -0.133 0.000 0.909 82 A CA 0.234 52.199 52.037 -0.120 0.000 0.683 82 A CB -0.088 18.878 19.000 -0.057 0.000 1.540 82 A HN 1.114 nan 8.150 nan 0.000 0.809 90 R N 1.891 122.520 120.500 0.215 0.000 2.451 90 R HA 0.826 5.166 4.340 -0.000 0.000 0.307 90 R C -2.348 174.025 176.300 0.122 0.000 0.965 90 R CA -0.605 55.576 56.100 0.134 0.000 0.865 90 R CB 2.064 32.412 30.300 0.080 0.000 1.174 90 R HN 0.689 nan 8.270 nan 0.000 0.455 91 V N 4.237 124.215 119.914 0.107 0.000 2.638 91 V HA 0.292 4.412 4.120 -0.000 0.000 0.306 91 V C -1.077 175.061 176.094 0.073 0.000 1.052 91 V CA -0.782 61.565 62.300 0.079 0.000 0.885 91 V CB 1.943 33.799 31.823 0.055 0.000 0.999 91 V HN 0.813 nan 8.190 nan 0.000 0.424 92 D N 4.690 125.124 120.400 0.057 0.000 2.317 92 D HA 0.188 4.828 4.640 -0.000 0.000 0.252 92 D C 1.024 177.343 176.300 0.031 0.000 1.174 92 D CA 0.046 54.076 54.000 0.050 0.000 0.866 92 D CB 2.126 42.949 40.800 0.039 0.000 1.127 92 D HN 0.372 nan 8.370 nan 0.000 0.467 93 V N 5.739 125.667 119.914 0.022 0.000 2.343 93 V HA -0.248 3.871 4.120 -0.000 0.000 0.247 93 V C 2.528 178.612 176.094 -0.017 0.000 1.051 93 V CA 1.550 63.844 62.300 -0.009 0.000 1.036 93 V CB -0.474 31.314 31.823 -0.059 0.000 0.654 93 V HN 0.586 nan 8.190 nan 0.000 0.451 94 R N 0.362 120.854 120.500 -0.014 0.000 2.133 94 R HA -0.204 4.136 4.340 -0.000 0.000 0.247 94 R C 1.985 178.282 176.300 -0.004 0.000 1.151 94 R CA 1.964 58.059 56.100 -0.009 0.000 0.971 94 R CB -0.474 29.827 30.300 0.002 0.000 0.866 94 R HN 0.606 nan 8.270 nan 0.000 0.447 95 D N -0.311 120.089 120.400 0.001 0.000 2.277 95 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 95 D C 1.818 178.116 176.300 -0.002 0.000 0.962 95 D CA 0.865 54.867 54.000 0.002 0.000 0.865 95 D CB 0.226 41.032 40.800 0.009 0.000 0.939 95 D HN 0.097 nan 8.370 nan 0.000 0.510 96 V N 1.151 121.062 119.914 -0.005 0.000 2.256 96 V HA -0.093 4.027 4.120 -0.000 0.000 0.240 96 V C 1.384 177.469 176.094 -0.015 0.000 1.036 96 V CA 0.554 62.848 62.300 -0.010 0.000 1.008 96 V CB -0.401 31.415 31.823 -0.011 0.000 0.648 96 V HN -0.069 nan 8.190 nan 0.000 0.453 97 V N 1.713 121.615 119.914 -0.019 0.000 2.694 97 V HA -0.021 4.099 4.120 -0.000 0.000 0.306 97 V C 0.390 176.471 176.094 -0.022 0.000 1.054 97 V CA 0.235 62.521 62.300 -0.024 0.000 1.161 97 V CB -0.304 31.500 31.823 -0.031 0.000 0.916 97 V HN 0.530 nan 8.190 nan 0.000 0.490 98 E N 2.985 123.171 120.200 -0.022 0.000 2.314 98 E HA 0.419 4.769 4.350 -0.000 0.000 0.262 98 E C 0.438 177.022 176.600 -0.026 0.000 1.093 98 E CA -0.278 56.109 56.400 -0.021 0.000 0.908 98 E CB 0.611 30.299 29.700 -0.019 0.000 1.091 98 E HN 0.772 nan 8.360 nan 0.000 0.425 99 E N -0.808 119.377 120.200 -0.025 0.000 4.028 99 E HA -0.299 4.051 4.350 -0.000 0.000 0.343 99 E C 0.660 177.240 176.600 -0.034 0.000 0.700 99 E CA 0.632 57.014 56.400 -0.030 0.000 1.288 99 E CB -1.523 28.155 29.700 -0.036 0.000 1.677 99 E HN 0.543 nan 8.360 nan 0.000 0.424 100 A N 0.558 123.361 122.820 -0.028 0.000 2.277 100 A HA -0.174 4.146 4.320 -0.000 0.000 0.208 100 A C 1.449 179.022 177.584 -0.018 0.000 1.202 100 A CA 1.508 53.530 52.037 -0.025 0.000 0.762 100 A CB -0.091 18.899 19.000 -0.018 0.000 0.770 100 A HN 0.348 nan 8.150 nan 0.000 0.487 101 D N -0.127 120.260 120.400 -0.020 0.000 2.725 101 D HA -0.075 4.565 4.640 -0.000 0.000 0.269 101 D C 0.682 176.970 176.300 -0.020 0.000 1.018 101 D CA 0.897 54.888 54.000 -0.015 0.000 0.956 101 D CB -0.372 40.421 40.800 -0.013 0.000 1.141 101 D HN 0.663 nan 8.370 nan 0.000 0.478 102 D N 1.304 121.688 120.400 -0.027 0.000 2.324 102 D HA 0.118 4.758 4.640 -0.000 0.000 0.235 102 D C 0.335 176.605 176.300 -0.050 0.000 1.095 102 D CA -0.033 53.947 54.000 -0.033 0.000 0.871 102 D CB 0.305 41.086 40.800 -0.032 0.000 0.906 102 D HN -0.047 nan 8.370 nan 0.000 0.522 103 A N 0.554 123.340 122.820 -0.057 0.000 2.312 103 A HA 0.188 4.508 4.320 -0.000 0.000 0.328 103 A C 0.719 178.254 177.584 -0.082 0.000 1.158 103 A CA -0.638 51.341 52.037 -0.096 0.000 0.821 103 A CB 1.388 20.323 19.000 -0.109 0.000 1.170 103 A HN -0.074 nan 8.150 nan 0.000 0.490 104 D N -0.241 120.076 120.400 -0.138 0.000 2.371 104 D HA 0.060 4.700 4.640 -0.000 0.000 0.221 104 D C -0.422 175.923 176.300 0.073 0.000 0.986 104 D CA 1.541 55.506 54.000 -0.060 0.000 0.899 104 D CB -0.025 40.721 40.800 -0.090 0.000 0.902 104 D HN 0.573 nan 8.370 nan 0.000 0.530 105 Y N -3.933 116.350 120.300 -0.029 0.000 2.970 105 Y HA 0.313 4.863 4.550 -0.000 0.000 0.396 105 Y C -1.929 173.936 175.900 -0.058 0.000 1.171 105 Y CA -1.482 56.594 58.100 -0.040 0.000 1.197 105 Y CB 0.424 38.863 38.460 -0.035 0.000 1.550 105 Y HN -0.324 nan 8.280 nan 0.000 0.470 106 V N 2.038 122.086 119.914 0.224 0.000 2.459 106 V HA 0.631 4.751 4.120 -0.000 0.000 0.295 106 V C -0.587 175.548 176.094 0.068 0.000 1.029 106 V CA -0.862 61.481 62.300 0.072 0.000 0.874 106 V CB 1.478 33.289 31.823 -0.020 0.000 0.985 106 V HN 0.765 nan 8.190 nan 0.000 0.438 107 K N 3.675 124.086 120.400 0.018 0.000 2.463 107 K HA 0.673 4.993 4.320 -0.000 0.000 0.255 107 K C -1.467 175.055 176.600 -0.130 0.000 0.942 107 K CA -0.502 55.754 56.287 -0.051 0.000 0.814 107 K CB 2.109 34.682 32.500 0.121 0.000 1.122 107 K HN 0.479 nan 8.250 nan 0.000 0.425 108 V N 5.819 125.569 119.914 -0.275 0.000 2.546 108 V HA 0.316 4.436 4.120 -0.000 0.000 0.284 108 V C 0.168 176.260 176.094 -0.004 0.000 1.050 108 V CA -0.530 61.688 62.300 -0.137 0.000 0.981 108 V CB 1.071 32.809 31.823 -0.142 0.000 0.990 108 V HN 0.707 nan 8.190 nan 0.000 0.474 109 L N 3.095 124.330 121.223 0.021 0.000 2.313 109 L HA 0.676 5.016 4.340 -0.000 0.000 0.268 109 L C 1.000 177.904 176.870 0.056 0.000 1.010 109 L CA -0.543 54.322 54.840 0.043 0.000 0.814 109 L CB 1.605 43.678 42.059 0.024 0.000 1.304 109 L HN 0.733 nan 8.230 nan 0.000 0.441 110 G N 0.706 109.540 108.800 0.056 0.000 4.420 110 G HA2 0.531 4.491 3.960 -0.000 0.000 0.299 110 G HA3 0.531 4.491 3.960 -0.000 0.000 0.299 110 G C -0.119 174.801 174.900 0.033 0.000 1.343 110 G CA -0.037 45.094 45.100 0.052 0.000 1.272 110 G HN 0.605 nan 8.290 nan 0.000 0.610 111 A N 0.091 122.926 122.820 0.025 0.000 2.306 111 A HA 0.953 5.273 4.320 -0.000 0.000 0.314 111 A C 0.911 178.503 177.584 0.013 0.000 1.164 111 A CA 0.328 52.375 52.037 0.016 0.000 0.822 111 A CB 0.743 19.750 19.000 0.011 0.000 1.130 111 A HN 1.971 nan 8.150 nan 0.000 0.496 112 G N 0.840 109.645 108.800 0.008 0.000 2.627 112 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.214 112 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.214 112 G C -0.445 174.456 174.900 0.001 0.000 1.331 112 G CA -0.028 45.074 45.100 0.003 0.000 0.891 112 G HN 1.006 nan 8.290 nan 0.000 0.539 113 Q N -1.706 118.090 119.800 -0.007 0.000 2.194 113 Q HA 0.718 5.058 4.340 -0.000 0.000 0.245 113 Q C -0.437 175.553 176.000 -0.016 0.000 0.993 113 Q CA -0.850 54.945 55.803 -0.015 0.000 0.930 113 Q CB 2.285 31.006 28.738 -0.028 0.000 1.238 113 Q HN 0.757 nan 8.270 nan 0.000 0.486 114 V N 1.461 121.359 119.914 -0.027 0.000 2.439 114 V HA 0.270 4.390 4.120 -0.000 0.000 0.277 114 V C -0.071 175.975 176.094 -0.081 0.000 1.008 114 V CA -0.524 61.760 62.300 -0.027 0.000 0.846 114 V CB 1.082 32.911 31.823 0.010 0.000 1.031 114 V HN 0.692 nan 8.190 nan 0.000 0.441 115 R N 1.304 121.683 120.500 -0.201 0.000 2.310 115 R HA 0.257 4.597 4.340 -0.000 0.000 0.202 115 R C 0.160 176.180 176.300 -0.467 0.000 0.933 115 R CA 0.216 56.115 56.100 -0.334 0.000 1.054 115 R CB 0.197 30.257 30.300 -0.399 0.000 0.985 115 R HN 0.647 nan 8.270 nan 0.000 0.489 116 H N 0.646 119.741 119.070 0.042 0.000 2.731 116 H HA 0.194 4.750 4.556 -0.000 0.000 0.368 116 H C -0.469 174.920 175.328 0.103 0.000 1.168 116 H CA -0.979 55.127 56.048 0.097 0.000 1.181 116 H CB 1.253 31.078 29.762 0.106 0.000 1.743 116 H HN 0.080 nan 8.280 nan 0.000 0.547 117 E N 2.217 122.585 120.200 0.280 0.000 2.180 117 E HA 0.381 4.731 4.350 -0.000 0.000 0.283 117 E C -0.435 176.301 176.600 0.226 0.000 1.061 117 E CA -0.216 56.293 56.400 0.181 0.000 0.861 117 E CB 0.770 30.546 29.700 0.127 0.000 1.056 117 E HN 0.219 nan 8.360 nan 0.000 0.407 118 L N 2.777 124.098 121.223 0.165 0.000 2.365 118 L HA 0.419 4.758 4.340 -0.000 0.000 0.273 118 L C -0.295 176.641 176.870 0.110 0.000 1.000 118 L CA -0.906 54.030 54.840 0.160 0.000 0.819 118 L CB 2.309 44.451 42.059 0.140 0.000 1.284 118 L HN 0.505 nan 8.230 nan 0.000 0.418 119 T N 4.289 118.911 114.554 0.114 0.000 2.788 119 T HA 0.551 4.901 4.350 -0.000 0.000 0.296 119 T C -0.288 174.476 174.700 0.107 0.000 1.009 119 T CA -0.292 61.858 62.100 0.084 0.000 0.949 119 T CB 0.488 69.398 68.868 0.070 0.000 0.946 119 T HN 0.256 nan 8.240 nan 0.000 0.453 120 L N 4.675 125.971 121.223 0.122 0.000 2.313 120 L HA 0.619 4.959 4.340 -0.000 0.000 0.283 120 L C -0.453 176.596 176.870 0.297 0.000 1.013 120 L CA -0.877 54.090 54.840 0.211 0.000 0.816 120 L CB 1.695 43.951 42.059 0.328 0.000 1.236 120 L HN 0.527 nan 8.230 nan 0.000 0.419 121 I N 3.335 124.053 120.570 0.246 0.000 2.390 121 I HA 0.663 4.833 4.170 -0.000 0.000 0.283 121 I C 0.016 176.224 176.117 0.153 0.000 1.016 121 I CA -0.050 61.392 61.300 0.236 0.000 1.151 121 I CB 1.555 39.630 38.000 0.125 0.000 1.293 121 I HN 0.712 nan 8.210 nan 0.000 0.458 122 A N 4.514 127.419 122.820 0.142 0.000 2.533 122 A HA 0.513 4.833 4.320 -0.000 0.000 0.293 122 A C -0.175 177.358 177.584 -0.084 0.000 1.228 122 A CA -0.545 51.405 52.037 -0.145 0.000 0.689 122 A CB 1.190 19.864 19.000 -0.543 0.000 1.303 122 A HN 0.577 nan 8.150 nan 0.000 0.444 123 D N -0.283 120.028 120.400 -0.148 0.000 2.333 123 D HA 0.168 4.808 4.640 -0.000 0.000 0.208 123 D C -0.533 175.666 176.300 -0.169 0.000 0.984 123 D CA 1.327 55.263 54.000 -0.106 0.000 0.873 123 D CB 0.492 41.244 40.800 -0.080 0.000 0.935 123 D HN 0.528 nan 8.370 nan 0.000 0.521 124 D N -1.634 118.603 120.400 -0.272 0.000 2.683 124 D HA 0.372 5.012 4.640 -0.000 0.000 0.246 124 D C -1.773 174.355 176.300 -0.286 0.000 1.238 124 D CA -0.549 53.375 54.000 -0.127 0.000 0.759 124 D CB 1.188 41.885 40.800 -0.171 0.000 1.349 124 D HN -0.289 nan 8.370 nan 0.000 0.426 125 F N 0.036 119.983 119.950 -0.005 0.000 2.662 125 F HA 0.563 5.090 4.527 -0.000 0.000 0.312 125 F C 0.189 175.996 175.800 0.011 0.000 1.113 125 F CA -0.803 57.204 58.000 0.011 0.000 0.951 125 F CB 1.880 40.883 39.000 0.006 0.000 1.344 125 F HN 0.244 nan 8.300 nan 0.000 0.462 126 S N -0.807 115.026 115.700 0.223 0.000 2.651 126 S HA 0.408 4.878 4.470 -0.000 0.000 0.291 126 S C 0.604 175.265 174.600 0.102 0.000 1.141 126 S CA -0.742 57.533 58.200 0.125 0.000 1.027 126 S CB 1.873 65.126 63.200 0.089 0.000 1.043 126 S HN 0.742 nan 8.310 nan 0.000 0.530 127 E N 1.485 121.722 120.200 0.062 0.000 2.065 127 E HA -0.178 4.172 4.350 -0.000 0.000 0.201 127 E C 2.133 178.755 176.600 0.036 0.000 1.016 127 E CA 1.461 57.883 56.400 0.037 0.000 0.818 127 E CB -0.809 28.907 29.700 0.025 0.000 0.749 127 E HN 0.913 nan 8.360 nan 0.000 0.453 128 G N 0.561 109.386 108.800 0.041 0.000 2.485 128 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.221 128 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.221 128 G C 1.556 176.485 174.900 0.048 0.000 1.115 128 G CA 0.978 46.101 45.100 0.037 0.000 0.751 128 G HN 0.362 nan 8.290 nan 0.000 0.567 129 A N 0.476 123.343 122.820 0.079 0.000 1.898 129 A HA 0.166 4.486 4.320 -0.000 0.000 0.214 129 A C 2.405 180.034 177.584 0.074 0.000 1.183 129 A CA 1.260 53.365 52.037 0.113 0.000 0.622 129 A CB -0.259 18.872 19.000 0.218 0.000 0.824 129 A HN 0.330 nan 8.150 nan 0.000 0.444 130 R N -0.174 120.344 120.500 0.031 0.000 2.107 130 R HA -0.128 4.212 4.340 -0.000 0.000 0.223 130 R C 2.135 178.419 176.300 -0.027 0.000 1.138 130 R CA 1.634 57.702 56.100 -0.054 0.000 0.900 130 R CB -0.631 29.617 30.300 -0.087 0.000 0.814 130 R HN 0.630 nan 8.270 nan 0.000 0.437 131 E N 0.789 120.981 120.200 -0.014 0.000 2.149 131 E HA -0.315 4.035 4.350 -0.000 0.000 0.215 131 E C 2.011 178.610 176.600 -0.001 0.000 1.055 131 E CA 1.907 58.302 56.400 -0.008 0.000 0.870 131 E CB -0.164 29.536 29.700 -0.000 0.000 0.764 131 E HN 0.304 nan 8.360 nan 0.000 0.463 132 K N 0.255 120.661 120.400 0.010 0.000 2.032 132 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 132 K C 2.233 178.842 176.600 0.015 0.000 1.048 132 K CA 1.466 57.761 56.287 0.014 0.000 0.927 132 K CB -0.190 32.324 32.500 0.023 0.000 0.712 132 K HN 0.008 nan 8.250 nan 0.000 0.441 133 V N 1.908 121.833 119.914 0.019 0.000 2.626 133 V HA -0.206 3.914 4.120 -0.000 0.000 0.252 133 V C 1.813 177.911 176.094 0.006 0.000 1.067 133 V CA 1.718 64.031 62.300 0.022 0.000 1.081 133 V CB -0.464 31.375 31.823 0.027 0.000 0.686 133 V HN 0.342 nan 8.190 nan 0.000 0.468 134 E N 0.420 120.613 120.200 -0.012 0.000 2.122 134 E HA -0.015 4.335 4.350 -0.000 0.000 0.190 134 E C 2.348 178.946 176.600 -0.003 0.000 0.977 134 E CA 0.847 57.238 56.400 -0.014 0.000 0.820 134 E CB -0.457 29.225 29.700 -0.030 0.000 0.770 134 E HN 0.590 nan 8.360 nan 0.000 0.462 135 G N 1.349 110.148 108.800 -0.002 0.000 2.516 135 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.221 135 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.221 135 G C 1.185 176.088 174.900 0.005 0.000 1.107 135 G CA 0.751 45.851 45.100 0.000 0.000 0.747 135 G HN 0.293 nan 8.290 nan 0.000 0.567 136 A N -0.128 122.699 122.820 0.011 0.000 2.708 136 A HA 0.565 4.885 4.320 -0.000 0.000 0.293 136 A C 1.531 179.135 177.584 0.032 0.000 1.303 136 A CA 0.687 52.735 52.037 0.019 0.000 0.949 136 A CB -0.602 18.410 19.000 0.021 0.000 1.121 136 A HN 1.468 nan 8.150 nan 0.000 0.542 137 G N -0.829 107.984 108.800 0.022 0.000 2.323 137 G HA2 0.074 4.034 3.960 -0.000 0.000 0.292 137 G HA3 0.074 4.034 3.960 -0.000 0.000 0.292 137 G C 0.515 175.434 174.900 0.031 0.000 1.040 137 G CA 0.538 45.652 45.100 0.023 0.000 0.942 137 G HN 1.504 nan 8.290 nan 0.000 0.506 138 G N -1.324 107.492 108.800 0.026 0.000 2.730 138 G HA2 0.960 4.920 3.960 -0.000 0.000 0.289 138 G HA3 0.960 4.920 3.960 -0.000 0.000 0.289 138 G C -0.246 174.655 174.900 0.002 0.000 1.341 138 G CA 0.389 45.508 45.100 0.030 0.000 0.932 138 G HN 1.639 nan 8.290 nan 0.000 0.481 139 S N -1.675 114.023 115.700 -0.002 0.000 2.568 139 S HA 0.753 5.223 4.470 -0.000 0.000 0.293 139 S C -1.302 173.258 174.600 -0.067 0.000 1.089 139 S CA -0.730 57.446 58.200 -0.039 0.000 0.945 139 S CB 2.130 65.314 63.200 -0.028 0.000 1.077 139 S HN 0.757 nan 8.310 nan 0.000 0.485 140 V N 1.998 121.813 119.914 -0.166 0.000 2.444 140 V HA 0.483 4.603 4.120 -0.000 0.000 0.294 140 V C -0.651 175.277 176.094 -0.277 0.000 1.022 140 V CA -0.477 61.624 62.300 -0.330 0.000 0.850 140 V CB 1.500 32.853 31.823 -0.784 0.000 0.992 140 V HN 1.001 nan 8.190 nan 0.000 0.426 141 E N 3.991 124.131 120.200 -0.099 0.000 2.133 141 E HA 0.397 4.747 4.350 -0.000 0.000 0.274 141 E C -1.083 175.584 176.600 0.111 0.000 0.930 141 E CA -0.900 55.494 56.400 -0.010 0.000 0.770 141 E CB 2.204 31.926 29.700 0.037 0.000 1.104 141 E HN 0.368 nan 8.360 nan 0.000 0.403 142 L N 3.374 124.643 121.223 0.077 0.000 2.361 142 L HA 0.133 4.473 4.340 -0.000 0.000 0.278 142 L C 0.311 177.251 176.870 0.118 0.000 1.113 142 L CA 0.519 55.465 54.840 0.176 0.000 0.849 142 L CB 0.809 42.923 42.059 0.091 0.000 1.155 142 L HN 0.525 nan 8.230 nan 0.000 0.452 143 T N 3.134 117.762 114.554 0.124 0.000 2.616 143 T HA -0.043 4.306 4.350 -0.000 0.000 0.327 143 T C 0.972 175.694 174.700 0.037 0.000 1.049 143 T CA -0.057 62.082 62.100 0.065 0.000 1.022 143 T CB 0.261 69.156 68.868 0.044 0.000 1.009 143 T HN 0.590 nan 8.240 nan 0.000 0.535 144 D N -0.002 120.413 120.400 0.025 0.000 2.234 144 D HA -0.003 4.637 4.640 -0.000 0.000 0.205 144 D C 2.074 178.377 176.300 0.006 0.000 0.962 144 D CA 0.400 54.408 54.000 0.015 0.000 0.855 144 D CB 0.028 40.836 40.800 0.014 0.000 0.951 144 D HN 0.292 nan 8.370 nan 0.000 0.500 145 L N 0.932 122.157 121.223 0.005 0.000 2.109 145 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 145 L C 2.260 179.109 176.870 -0.036 0.000 1.086 145 L CA 1.176 56.012 54.840 -0.008 0.000 0.760 145 L CB -0.366 41.694 42.059 0.002 0.000 0.910 145 L HN -0.011 nan 8.230 nan 0.000 0.437 146 G N -0.631 108.153 108.800 -0.028 0.000 2.527 146 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 146 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 146 G C 0.911 175.797 174.900 -0.023 0.000 1.117 146 G CA 0.160 45.240 45.100 -0.034 0.000 0.759 146 G HN 0.512 nan 8.290 nan 0.000 0.556 147 E N 0.692 120.884 120.200 -0.013 0.000 2.441 147 E HA 0.045 4.395 4.350 -0.000 0.000 0.210 147 E C 0.003 176.593 176.600 -0.017 0.000 1.306 147 E CA 0.088 56.483 56.400 -0.009 0.000 1.307 147 E CB -0.068 29.630 29.700 -0.002 0.000 1.297 147 E HN 0.575 nan 8.360 nan 0.000 0.440 148 E N 1.157 121.337 120.200 -0.033 0.000 3.582 148 E HA 0.172 4.522 4.350 -0.000 0.000 0.217 148 E C -0.227 176.352 176.600 -0.036 0.000 1.092 148 E CA -0.167 56.212 56.400 -0.036 0.000 1.365 148 E CB 0.654 30.323 29.700 -0.053 0.000 1.278 148 E HN -0.000 nan 8.360 nan 0.000 0.439 149 R N 1.920 122.406 120.500 -0.023 0.000 2.868 149 R HA 0.308 4.648 4.340 -0.000 0.000 0.289 149 R C -0.461 175.833 176.300 -0.009 0.000 1.443 149 R CA 0.016 56.106 56.100 -0.017 0.000 1.651 149 R CB 0.770 31.062 30.300 -0.013 0.000 1.242 149 R HN 0.288 nan 8.270 nan 0.000 0.621 150 Q N 0.000 119.796 119.800 -0.006 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 150 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481