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 3cc2_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 62.095 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 1.779 117.473 115.700 -0.010 0.000 2.693 2 S HA 0.518 4.988 4.470 -0.000 0.000 0.276 2 S C 1.412 176.002 174.600 -0.017 0.000 1.192 2 S CA -0.825 57.369 58.200 -0.010 0.000 0.994 2 S CB 1.717 64.913 63.200 -0.006 0.000 1.012 2 S HN 0.808 nan 8.310 nan 0.000 0.550 3 K N 0.965 121.355 120.400 -0.016 0.000 2.032 3 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 3 K C 2.053 178.631 176.600 -0.036 0.000 1.048 3 K CA 1.523 57.796 56.287 -0.024 0.000 0.927 3 K CB -0.336 32.156 32.500 -0.014 0.000 0.712 3 K HN 0.646 nan 8.250 nan 0.000 0.441 4 K N 0.533 120.920 120.400 -0.021 0.000 2.044 4 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 4 K C 2.104 178.681 176.600 -0.038 0.000 1.049 4 K CA 1.724 58.000 56.287 -0.019 0.000 0.927 4 K CB -0.114 32.392 32.500 0.011 0.000 0.713 4 K HN -0.048 nan 8.250 nan 0.000 0.443 5 K N 1.221 121.605 120.400 -0.026 0.000 2.360 5 K HA -0.102 4.218 4.320 -0.000 0.000 0.201 5 K C 1.352 177.926 176.600 -0.044 0.000 1.046 5 K CA 1.312 57.584 56.287 -0.025 0.000 0.945 5 K CB 0.075 32.566 32.500 -0.015 0.000 0.750 5 K HN 0.065 nan 8.250 nan 0.000 0.464 6 R N -0.524 119.939 120.500 -0.062 0.000 2.334 6 R HA 0.106 4.446 4.340 -0.000 0.000 0.216 6 R C 1.212 177.438 176.300 -0.123 0.000 0.905 6 R CA -0.026 56.031 56.100 -0.072 0.000 1.064 6 R CB 0.326 30.594 30.300 -0.054 0.000 1.046 6 R HN 0.163 nan 8.270 nan 0.000 0.508 7 Q N 0.568 120.243 119.800 -0.209 0.000 2.230 7 Q HA 0.005 4.345 4.340 -0.000 0.000 0.202 7 Q C 0.401 176.195 176.000 -0.344 0.000 0.963 7 Q CA 0.780 56.320 55.803 -0.439 0.000 0.866 7 Q CB 0.087 28.255 28.738 -0.951 0.000 0.931 7 Q HN 0.076 nan 8.270 nan 0.000 0.452 8 R N 0.605 121.017 120.500 -0.146 0.000 2.446 8 R HA 0.153 4.493 4.340 -0.000 0.000 0.314 8 R C 0.942 177.230 176.300 -0.020 0.000 1.003 8 R CA 1.010 57.096 56.100 -0.023 0.000 1.018 8 R CB -0.188 30.116 30.300 0.006 0.000 0.945 8 R HN 0.481 nan 8.270 nan 0.000 0.419 9 G N 1.180 109.987 108.800 0.013 0.000 2.253 9 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.209 9 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.209 9 G C 0.802 175.707 174.900 0.008 0.000 0.997 9 G CA 0.312 45.416 45.100 0.008 0.000 0.640 9 G HN 0.578 nan 8.290 nan 0.000 0.496 10 S N 0.417 116.116 115.700 -0.002 0.000 2.522 10 S HA 0.198 4.668 4.470 -0.000 0.000 0.227 10 S C 1.617 176.254 174.600 0.061 0.000 0.986 10 S CA 1.432 59.637 58.200 0.008 0.000 0.929 10 S CB 0.198 63.374 63.200 -0.041 0.000 0.769 10 S HN 1.572 nan 8.310 nan 0.000 0.529 11 R N 0.257 120.819 120.500 0.104 0.000 1.247 11 R HA -0.284 4.056 4.340 -0.000 0.000 0.031 11 R C 1.317 177.709 176.300 0.153 0.000 0.958 11 R CA 2.625 58.787 56.100 0.103 0.000 1.979 11 R CB -2.659 27.665 30.300 0.041 0.000 0.185 11 R HN 0.662 nan 8.270 nan 0.000 0.728 12 T N -2.369 112.269 114.554 0.140 0.000 3.107 12 T HA 0.152 4.502 4.350 -0.000 0.000 0.249 12 T C 0.496 175.322 174.700 0.210 0.000 1.096 12 T CA 0.667 62.851 62.100 0.139 0.000 1.012 12 T CB -0.321 68.605 68.868 0.096 0.000 0.977 12 T HN 0.626 nan 8.240 nan 0.000 0.527 13 H N 1.145 120.227 119.070 0.020 0.000 2.655 13 H HA -0.223 4.333 4.556 -0.000 0.000 0.313 13 H C 1.543 176.885 175.328 0.022 0.000 1.141 13 H CA 0.495 56.555 56.048 0.019 0.000 1.138 13 H CB -1.598 28.176 29.762 0.020 0.000 1.446 13 H HN 0.818 nan 8.280 nan 0.000 0.415 14 G N -1.404 107.454 108.800 0.097 0.000 2.179 14 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.260 14 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.260 14 G C 1.170 176.115 174.900 0.076 0.000 0.977 14 G CA 0.438 45.578 45.100 0.066 0.000 0.641 14 G HN 0.816 nan 8.290 nan 0.000 0.533 15 G N -0.158 108.696 108.800 0.090 0.000 2.920 15 G HA2 0.530 4.490 3.960 -0.000 0.000 0.208 15 G HA3 0.530 4.490 3.960 -0.000 0.000 0.208 15 G C 1.592 176.529 174.900 0.063 0.000 1.159 15 G CA 1.503 46.654 45.100 0.084 0.000 0.784 15 G HN 2.060 nan 8.290 nan 0.000 0.535 16 G N -0.103 108.731 108.800 0.056 0.000 2.498 16 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.245 16 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.245 16 G C 0.481 175.407 174.900 0.043 0.000 1.204 16 G CA 0.224 45.350 45.100 0.044 0.000 0.933 16 G HN 1.213 nan 8.290 nan 0.000 0.574 17 S N 0.701 116.420 115.700 0.031 0.000 2.558 17 S HA 0.163 4.633 4.470 -0.000 0.000 0.291 17 S C 1.733 176.356 174.600 0.039 0.000 1.306 17 S CA 0.972 59.199 58.200 0.044 0.000 1.056 17 S CB 0.307 63.515 63.200 0.014 0.000 0.836 17 S HN 1.689 nan 8.310 nan 0.000 0.504 18 H N 3.945 122.999 119.070 -0.027 0.000 2.561 18 H HA 0.119 4.675 4.556 -0.000 0.000 0.278 18 H C 0.939 176.232 175.328 -0.058 0.000 1.014 18 H CA 1.146 57.173 56.048 -0.036 0.000 1.211 18 H CB -0.031 29.717 29.762 -0.023 0.000 1.365 18 H HN 0.675 nan 8.280 nan 0.000 0.594 19 K N 0.110 120.248 120.400 -0.437 0.000 2.426 19 K HA 0.010 4.330 4.320 -0.000 0.000 0.193 19 K C 1.247 177.667 176.600 -0.299 0.000 1.028 19 K CA 0.012 56.039 56.287 -0.433 0.000 1.047 19 K CB 0.402 32.728 32.500 -0.291 0.000 0.821 19 K HN 0.238 nan 8.250 nan 0.000 0.513 20 N N 1.564 120.092 118.700 -0.286 0.000 2.085 20 N HA -0.068 4.672 4.740 -0.000 0.000 0.191 20 N C 0.365 175.462 175.510 -0.687 0.000 1.058 20 N CA 0.980 53.743 53.050 -0.479 0.000 0.849 20 N CB -0.160 38.106 38.487 -0.368 0.000 1.038 20 N HN 0.006 nan 8.380 nan 0.000 0.434 21 R N 1.996 122.259 120.500 -0.395 0.000 2.824 21 R HA 0.103 4.442 4.340 -0.000 0.000 0.240 21 R C 0.674 176.906 176.300 -0.114 0.000 1.548 21 R CA 0.268 56.256 56.100 -0.186 0.000 1.119 21 R CB 0.195 30.475 30.300 -0.033 0.000 1.189 21 R HN 0.252 nan 8.270 nan 0.000 0.596 22 R N -0.101 120.332 120.500 -0.112 0.000 2.471 22 R HA 0.368 4.708 4.340 -0.000 0.000 0.113 22 R C 1.092 177.394 176.300 0.004 0.000 1.392 22 R CA -0.364 55.702 56.100 -0.057 0.000 1.211 22 R CB -0.112 30.139 30.300 -0.081 0.000 1.102 22 R HN 0.440 nan 8.270 nan 0.000 0.430 23 G N -0.561 108.246 108.800 0.012 0.000 2.531 23 G HA2 0.326 4.286 3.960 -0.000 0.000 0.253 23 G HA3 0.326 4.286 3.960 -0.000 0.000 0.253 23 G C 0.573 175.509 174.900 0.062 0.000 1.439 23 G CA 0.185 45.304 45.100 0.031 0.000 1.056 23 G HN 0.491 nan 8.290 nan 0.000 0.555 24 A N -0.956 121.894 122.820 0.050 0.000 2.178 24 A HA 0.117 4.437 4.320 -0.000 0.000 0.218 24 A C 2.411 180.035 177.584 0.068 0.000 1.157 24 A CA 1.992 54.063 52.037 0.056 0.000 0.689 24 A CB -0.831 18.195 19.000 0.042 0.000 0.787 24 A HN 0.956 nan 8.150 nan 0.000 0.465 25 G N -1.369 107.470 108.800 0.064 0.000 2.432 25 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 25 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 25 G C 1.418 176.383 174.900 0.109 0.000 1.135 25 G CA 1.193 46.329 45.100 0.060 0.000 0.767 25 G HN 0.705 nan 8.290 nan 0.000 0.550 26 H N 0.676 119.749 119.070 0.004 0.000 2.545 26 H HA 0.155 4.711 4.556 -0.000 0.000 0.282 26 H C 2.172 177.514 175.328 0.023 0.000 1.020 26 H CA 0.664 56.716 56.048 0.007 0.000 1.243 26 H CB 0.120 29.882 29.762 -0.000 0.000 1.377 26 H HN 0.330 nan 8.280 nan 0.000 0.581 27 R N -1.432 119.085 120.500 0.027 0.000 2.476 27 R HA 0.235 4.575 4.340 -0.000 0.000 0.276 27 R C 0.815 177.151 176.300 0.061 0.000 0.941 27 R CA 0.407 56.498 56.100 -0.014 0.000 1.088 27 R CB 0.791 31.093 30.300 0.003 0.000 1.216 27 R HN 0.291 nan 8.270 nan 0.000 0.533 28 G N 1.287 110.144 108.800 0.095 0.000 2.176 28 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.252 28 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.252 28 G C 0.378 175.420 174.900 0.237 0.000 1.024 28 G CA 0.174 45.386 45.100 0.187 0.000 0.755 28 G HN 0.760 nan 8.290 nan 0.000 0.507 29 G N -1.841 107.032 108.800 0.123 0.000 2.587 29 G HA2 0.236 4.196 3.960 -0.000 0.000 0.686 29 G HA3 0.236 4.196 3.960 -0.000 0.000 0.686 29 G C -0.284 174.659 174.900 0.072 0.000 1.236 29 G CA -0.146 45.015 45.100 0.101 0.000 0.820 29 G HN 0.908 nan 8.290 nan 0.000 0.645 30 R N 0.744 121.275 120.500 0.052 0.000 2.490 30 R HA 0.512 4.852 4.340 -0.000 0.000 0.280 30 R C 1.526 177.846 176.300 0.034 0.000 1.077 30 R CA 0.819 56.941 56.100 0.038 0.000 1.065 30 R CB 0.769 31.087 30.300 0.029 0.000 1.003 30 R HN 2.307 nan 8.270 nan 0.000 0.470 31 G N 2.581 111.400 108.800 0.031 0.000 2.611 31 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.301 31 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.301 31 G C -0.010 174.913 174.900 0.039 0.000 1.233 31 G CA 0.436 45.554 45.100 0.030 0.000 0.993 31 G HN 0.681 nan 8.290 nan 0.000 0.553 32 D N 2.424 122.843 120.400 0.031 0.000 2.413 32 D HA 0.472 5.112 4.640 -0.000 0.000 0.237 32 D C 1.265 177.538 176.300 -0.045 0.000 1.171 32 D CA 0.850 54.863 54.000 0.021 0.000 0.839 32 D CB -0.445 40.365 40.800 0.016 0.000 0.950 32 D HN 0.844 nan 8.370 nan 0.000 0.499 33 A N -0.337 122.478 122.820 -0.009 0.000 2.546 33 A HA 0.419 4.739 4.320 -0.000 0.000 0.243 33 A C 1.603 179.134 177.584 -0.088 0.000 1.063 33 A CA 0.673 52.706 52.037 -0.007 0.000 0.757 33 A CB 0.101 19.138 19.000 0.061 0.000 0.991 33 A HN 0.395 nan 8.150 nan 0.000 0.503 34 G N 2.273 110.986 108.800 -0.144 0.000 2.159 34 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.256 34 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.256 34 G C 0.794 175.467 174.900 -0.377 0.000 0.977 34 G CA 0.857 45.712 45.100 -0.410 0.000 0.652 34 G HN 1.560 nan 8.290 nan 0.000 0.531 35 R N 0.874 121.157 120.500 -0.362 0.000 2.397 35 R HA 0.094 4.434 4.340 -0.000 0.000 0.213 35 R C 1.450 177.568 176.300 -0.304 0.000 1.102 35 R CA 2.047 57.773 56.100 -0.623 0.000 1.040 35 R CB -0.265 29.467 30.300 -0.947 0.000 0.844 35 R HN 0.480 nan 8.270 nan 0.000 0.478 36 D N -2.065 118.238 120.400 -0.162 0.000 2.520 36 D HA 0.108 4.748 4.640 -0.000 0.000 0.223 36 D C 0.476 176.744 176.300 -0.053 0.000 1.186 36 D CA -0.206 53.750 54.000 -0.073 0.000 0.821 36 D CB 0.289 41.041 40.800 -0.081 0.000 1.072 36 D HN -0.048 nan 8.370 nan 0.000 0.518 37 K N 0.616 120.991 120.400 -0.042 0.000 4.643 37 K HA 0.146 4.466 4.320 -0.000 0.000 0.226 37 K C 1.904 178.586 176.600 0.138 0.000 1.147 37 K CA 0.258 56.566 56.287 0.034 0.000 1.941 37 K CB -1.081 31.498 32.500 0.131 0.000 2.803 37 K HN 0.115 nan 8.250 nan 0.000 0.590 38 H N 1.203 120.350 119.070 0.129 0.000 2.521 38 H HA 0.107 4.662 4.556 -0.000 0.000 0.286 38 H C -0.186 175.278 175.328 0.226 0.000 1.034 38 H CA 0.957 57.109 56.048 0.173 0.000 1.278 38 H CB 0.197 30.025 29.762 0.111 0.000 1.386 38 H HN 0.345 nan 8.280 nan 0.000 0.567 39 E N 0.597 120.728 120.200 -0.115 0.000 3.157 39 E HA 0.110 4.460 4.350 -0.000 0.000 0.203 39 E C 0.396 177.023 176.600 0.045 0.000 0.982 39 E CA -0.453 55.947 56.400 0.001 0.000 1.217 39 E CB 0.005 29.667 29.700 -0.065 0.000 1.123 39 E HN 0.459 nan 8.360 nan 0.000 0.457 40 F N -0.150 119.722 119.950 -0.129 0.000 2.269 40 F HA -0.043 4.484 4.527 -0.000 0.000 0.301 40 F C 1.040 176.849 175.800 0.014 0.000 1.082 40 F CA 0.287 58.221 58.000 -0.111 0.000 1.360 40 F CB -0.535 38.340 39.000 -0.209 0.000 1.041 40 F HN 0.019 nan 8.300 nan 0.000 0.512 41 H N 2.895 121.442 119.070 -0.872 0.000 3.195 41 H HA -0.080 4.476 4.556 -0.000 0.000 0.302 41 H C 0.492 175.664 175.328 -0.259 0.000 0.950 41 H CA 1.012 56.657 56.048 -0.672 0.000 1.398 41 H CB -0.408 29.003 29.762 -0.586 0.000 1.377 41 H HN 0.538 nan 8.280 nan 0.000 0.572 42 N N 0.546 119.198 118.700 -0.080 0.000 2.753 42 N HA -0.216 4.524 4.740 -0.000 0.000 0.251 42 N C -0.744 174.685 175.510 -0.135 0.000 1.097 42 N CA 0.528 53.523 53.050 -0.092 0.000 0.786 42 N CB -1.126 37.284 38.487 -0.127 0.000 1.137 42 N HN 0.659 nan 8.380 nan 0.000 0.566 43 H N 0.605 119.662 119.070 -0.023 0.000 2.472 43 H HA 0.308 4.864 4.556 -0.000 0.000 0.335 43 H C 0.110 175.446 175.328 0.013 0.000 1.136 43 H CA -0.500 55.545 56.048 -0.005 0.000 1.264 43 H CB 0.867 30.629 29.762 0.000 0.000 1.486 43 H HN 0.077 nan 8.280 nan 0.000 0.517 44 E N 3.933 124.215 120.200 0.138 0.000 2.392 44 E HA 0.055 4.405 4.350 -0.000 0.000 0.264 44 E C -1.933 174.721 176.600 0.091 0.000 1.024 44 E CA -1.654 54.798 56.400 0.085 0.000 0.903 44 E CB 0.339 30.073 29.700 0.057 0.000 0.963 44 E HN 0.471 nan 8.360 nan 0.000 0.432 45 P HA -0.030 nan 4.420 nan 0.000 0.269 45 P C -0.245 177.075 177.300 0.033 0.000 1.217 45 P CA 0.186 63.318 63.100 0.053 0.000 0.783 45 P CB 0.610 32.334 31.700 0.041 0.000 0.898 46 L N 0.760 121.992 121.223 0.016 0.000 2.464 46 L HA 0.548 4.888 4.340 -0.000 0.000 0.264 46 L C 1.279 178.153 176.870 0.006 0.000 1.199 46 L CA 0.642 55.484 54.840 0.004 0.000 0.818 46 L CB -0.249 41.803 42.059 -0.011 0.000 1.102 46 L HN 0.819 nan 8.230 nan 0.000 0.473 47 G N 1.174 109.977 108.800 0.006 0.000 2.340 47 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.527 47 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.527 47 G C -1.592 173.316 174.900 0.013 0.000 1.381 47 G CA -0.955 44.150 45.100 0.008 0.000 1.001 47 G HN 0.453 nan 8.290 nan 0.000 0.626 48 K N -0.413 119.997 120.400 0.016 0.000 2.118 48 K HA 0.778 5.098 4.320 -0.000 0.000 0.254 48 K C -0.419 176.198 176.600 0.028 0.000 0.961 48 K CA -0.634 55.666 56.287 0.022 0.000 0.876 48 K CB 1.893 34.407 32.500 0.024 0.000 1.077 48 K HN 0.596 nan 8.250 nan 0.000 0.440 49 S N 0.767 116.489 115.700 0.037 0.000 2.603 49 S HA 0.580 5.050 4.470 -0.000 0.000 0.274 49 S C -0.370 174.271 174.600 0.068 0.000 1.168 49 S CA 0.283 58.510 58.200 0.045 0.000 0.963 49 S CB 0.889 64.109 63.200 0.034 0.000 1.078 49 S HN 0.973 nan 8.310 nan 0.000 0.477 50 G N 3.543 112.406 108.800 0.104 0.000 2.645 50 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.246 50 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.246 50 G C -0.537 174.528 174.900 0.275 0.000 1.322 50 G CA 0.419 45.635 45.100 0.193 0.000 0.898 50 G HN 1.916 nan 8.290 nan 0.000 0.573 51 F N -2.214 117.737 119.950 0.002 0.000 2.685 51 F HA 0.888 5.415 4.527 -0.000 0.000 0.315 51 F C -0.610 175.191 175.800 0.002 0.000 1.126 51 F CA -1.456 56.545 58.000 0.002 0.000 0.950 51 F CB 1.523 40.524 39.000 0.002 0.000 1.360 51 F HN 0.569 nan 8.300 nan 0.000 0.469 52 K N 1.814 122.077 120.400 -0.228 0.000 2.324 52 K HA 0.507 4.827 4.320 -0.000 0.000 0.253 52 K C -1.057 175.420 176.600 -0.206 0.000 0.932 52 K CA -0.981 55.111 56.287 -0.325 0.000 0.799 52 K CB 2.635 35.056 32.500 -0.131 0.000 1.154 52 K HN 0.618 nan 8.250 nan 0.000 0.425 53 R N 2.285 122.634 120.500 -0.252 0.000 2.459 53 R HA 0.256 4.596 4.340 -0.000 0.000 0.281 53 R C -2.164 174.119 176.300 -0.028 0.000 1.050 53 R CA -1.802 54.266 56.100 -0.054 0.000 1.055 53 R CB 0.287 30.559 30.300 -0.048 0.000 1.045 53 R HN 0.414 nan 8.270 nan 0.000 0.495 54 P HA -0.078 nan 4.420 nan 0.000 0.265 54 P C -0.261 177.034 177.300 -0.008 0.000 1.193 54 P CA 0.283 63.387 63.100 0.006 0.000 0.765 54 P CB 0.644 32.356 31.700 0.020 0.000 0.823 55 Q N 2.420 122.212 119.800 -0.013 0.000 2.197 55 Q HA -0.208 4.132 4.340 -0.000 0.000 0.207 55 Q C 1.535 177.527 176.000 -0.013 0.000 0.984 55 Q CA 1.770 57.562 55.803 -0.019 0.000 0.869 55 Q CB -0.337 28.390 28.738 -0.018 0.000 0.906 55 Q HN 0.634 nan 8.270 nan 0.000 0.426 56 K N -0.308 120.089 120.400 -0.004 0.000 2.458 56 K HA 0.103 4.423 4.320 -0.000 0.000 0.194 56 K C 0.887 177.490 176.600 0.005 0.000 1.024 56 K CA 0.314 56.601 56.287 -0.001 0.000 1.108 56 K CB 0.619 33.120 32.500 0.002 0.000 0.846 56 K HN -0.042 nan 8.250 nan 0.000 0.518 57 V N 0.756 120.673 119.914 0.005 0.000 3.528 57 V HA 0.061 4.181 4.120 -0.000 0.000 0.294 57 V C 0.164 176.264 176.094 0.010 0.000 1.404 57 V CA -0.170 62.138 62.300 0.014 0.000 1.065 57 V CB -0.041 31.795 31.823 0.022 0.000 0.904 57 V HN 0.291 nan 8.190 nan 0.000 0.435 58 Q N 1.012 120.810 119.800 -0.003 0.000 2.243 58 Q HA 0.466 4.806 4.340 -0.000 0.000 0.252 58 Q C -0.536 175.457 176.000 -0.013 0.000 0.909 58 Q CA -0.069 55.727 55.803 -0.013 0.000 0.922 58 Q CB 1.734 30.453 28.738 -0.031 0.000 1.215 58 Q HN 0.512 nan 8.270 nan 0.000 0.427 59 E N 1.571 121.765 120.200 -0.011 0.000 2.191 59 E HA 0.202 4.552 4.350 -0.000 0.000 0.274 59 E C -0.980 175.562 176.600 -0.097 0.000 0.948 59 E CA -0.459 55.925 56.400 -0.026 0.000 0.802 59 E CB 1.675 31.401 29.700 0.043 0.000 1.137 59 E HN 0.394 nan 8.360 nan 0.000 0.397 60 E N 2.125 122.235 120.200 -0.150 0.000 2.141 60 E HA 0.405 4.755 4.350 -0.000 0.000 0.259 60 E C -1.401 175.000 176.600 -0.333 0.000 0.883 60 E CA -0.671 55.615 56.400 -0.190 0.000 0.744 60 E CB 1.038 30.663 29.700 -0.126 0.000 1.150 60 E HN 0.573 nan 8.360 nan 0.000 0.420 61 A N 3.304 125.859 122.820 -0.443 0.000 2.366 61 A HA 0.584 4.904 4.320 -0.000 0.000 0.272 61 A C -0.029 177.368 177.584 -0.312 0.000 1.135 61 A CA -0.140 51.521 52.037 -0.627 0.000 0.804 61 A CB 0.880 19.464 19.000 -0.693 0.000 1.064 61 A HN 0.642 nan 8.150 nan 0.000 0.499 62 A N 3.215 125.882 122.820 -0.255 0.000 2.316 62 A HA 0.578 4.898 4.320 -0.000 0.000 0.311 62 A C 0.732 178.255 177.584 -0.101 0.000 1.339 62 A CA 0.168 52.124 52.037 -0.136 0.000 0.960 62 A CB -0.580 18.361 19.000 -0.099 0.000 1.152 62 A HN 1.250 nan 8.150 nan 0.000 0.547 63 T N 0.110 114.616 114.554 -0.081 0.000 2.944 63 T HA 0.773 5.123 4.350 -0.000 0.000 0.284 63 T C -0.174 174.502 174.700 -0.039 0.000 1.010 63 T CA -0.727 61.340 62.100 -0.054 0.000 1.025 63 T CB 1.301 70.143 68.868 -0.042 0.000 1.079 63 T HN 0.890 nan 8.240 nan 0.000 0.516 64 I N 0.295 120.848 120.570 -0.028 0.000 2.753 64 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 64 I C -1.732 174.385 176.117 -0.001 0.000 1.425 64 I CA -0.779 60.511 61.300 -0.016 0.000 1.039 64 I CB 2.051 40.041 38.000 -0.017 0.000 1.349 64 I HN 0.698 nan 8.210 nan 0.000 0.430 65 D N 5.921 126.325 120.400 0.006 0.000 2.264 65 D HA 0.177 4.817 4.640 -0.000 0.000 0.249 65 D C 1.383 177.700 176.300 0.027 0.000 1.070 65 D CA -0.137 53.874 54.000 0.019 0.000 0.912 65 D CB 2.371 43.179 40.800 0.014 0.000 1.193 65 D HN 0.476 nan 8.370 nan 0.000 0.427 66 V N 1.599 121.539 119.914 0.044 0.000 2.469 66 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 66 V C 2.288 178.401 176.094 0.033 0.000 1.064 66 V CA 1.764 64.094 62.300 0.051 0.000 1.066 66 V CB -0.728 31.132 31.823 0.062 0.000 0.667 66 V HN 0.594 nan 8.190 nan 0.000 0.461 67 R N 0.837 121.351 120.500 0.023 0.000 2.103 67 R HA -0.261 4.079 4.340 -0.000 0.000 0.242 67 R C 2.459 178.764 176.300 0.009 0.000 1.142 67 R CA 2.289 58.397 56.100 0.013 0.000 0.960 67 R CB -0.496 29.808 30.300 0.008 0.000 0.858 67 R HN 0.767 nan 8.270 nan 0.000 0.439 68 E N 0.294 120.498 120.200 0.006 0.000 2.072 68 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 68 E C 2.042 178.638 176.600 -0.007 0.000 0.985 68 E CA 1.432 57.831 56.400 -0.002 0.000 0.801 68 E CB -0.062 29.635 29.700 -0.004 0.000 0.750 68 E HN 0.476 nan 8.360 nan 0.000 0.452 69 I N 0.956 121.526 120.570 -0.000 0.000 2.142 69 I HA -0.262 3.908 4.170 -0.000 0.000 0.240 69 I C 2.341 178.442 176.117 -0.027 0.000 1.078 69 I CA 1.708 63.002 61.300 -0.010 0.000 1.343 69 I CB -0.378 37.631 38.000 0.016 0.000 1.046 69 I HN 0.154 nan 8.210 nan 0.000 0.405 70 D N 0.826 121.231 120.400 0.009 0.000 2.123 70 D HA -0.218 4.422 4.640 -0.000 0.000 0.196 70 D C 2.036 178.363 176.300 0.045 0.000 0.992 70 D CA 1.269 55.299 54.000 0.051 0.000 0.833 70 D CB 0.058 40.904 40.800 0.077 0.000 0.954 70 D HN 0.296 nan 8.370 nan 0.000 0.455 71 E N -0.705 119.505 120.200 0.015 0.000 2.338 71 E HA -0.065 4.284 4.350 -0.000 0.000 0.197 71 E C 0.417 177.004 176.600 -0.022 0.000 1.007 71 E CA 0.471 56.877 56.400 0.010 0.000 0.849 71 E CB 0.105 29.807 29.700 0.002 0.000 0.774 71 E HN 0.367 nan 8.360 nan 0.000 0.506 72 N N 0.191 118.855 118.700 -0.060 0.000 2.351 72 N HA 0.012 4.752 4.740 -0.000 0.000 0.254 72 N C 1.367 176.771 175.510 -0.177 0.000 1.241 72 N CA 0.192 53.188 53.050 -0.090 0.000 0.883 72 N CB 1.244 39.695 38.487 -0.060 0.000 1.202 72 N HN 0.023 nan 8.380 nan 0.000 0.512 73 V N -0.605 119.124 119.914 -0.307 0.000 2.261 73 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 73 V C 2.628 178.371 176.094 -0.585 0.000 1.047 73 V CA 2.345 64.269 62.300 -0.628 0.000 1.015 73 V CB -1.719 29.387 31.823 -1.195 0.000 0.642 73 V HN 0.303 nan 8.190 nan 0.000 0.446 74 T N -0.191 114.114 114.554 -0.415 0.000 2.788 74 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 74 T C 1.948 176.602 174.700 -0.076 0.000 1.044 74 T CA 1.908 63.914 62.100 -0.157 0.000 1.139 74 T CB -0.823 68.005 68.868 -0.066 0.000 0.867 74 T HN 0.494 nan 8.240 nan 0.000 0.454 75 L N 0.137 121.307 121.223 -0.089 0.000 2.201 75 L HA 0.181 4.521 4.340 -0.000 0.000 0.212 75 L C 1.684 178.529 176.870 -0.042 0.000 1.105 75 L CA 0.789 55.600 54.840 -0.049 0.000 0.775 75 L CB -0.714 41.318 42.059 -0.046 0.000 0.913 75 L HN 0.253 nan 8.230 nan 0.000 0.440 76 L N 0.802 121.984 121.223 -0.069 0.000 2.873 76 L HA 0.177 4.517 4.340 -0.000 0.000 0.236 76 L C 1.900 178.768 176.870 -0.003 0.000 1.375 76 L CA -0.481 54.334 54.840 -0.042 0.000 1.239 76 L CB -0.022 41.998 42.059 -0.064 0.000 1.603 76 L HN 0.107 nan 8.230 nan 0.000 0.430 77 A N 0.675 123.504 122.820 0.015 0.000 2.076 77 A HA -0.103 4.216 4.320 -0.000 0.000 0.220 77 A C 2.052 179.664 177.584 0.047 0.000 1.160 77 A CA 1.452 53.519 52.037 0.049 0.000 0.653 77 A CB -0.126 18.897 19.000 0.038 0.000 0.801 77 A HN 0.538 nan 8.150 nan 0.000 0.455 78 A N -0.266 122.571 122.820 0.029 0.000 2.416 78 A HA 0.338 4.658 4.320 -0.000 0.000 0.252 78 A C -0.304 177.299 177.584 0.032 0.000 1.353 78 A CA -0.010 52.042 52.037 0.026 0.000 0.996 78 A CB -0.211 18.798 19.000 0.015 0.000 0.961 78 A HN 0.361 nan 8.150 nan 0.000 0.523 79 D N 0.542 120.971 120.400 0.050 0.000 2.764 79 D HA 0.177 4.817 4.640 -0.000 0.000 0.227 79 D C -1.513 174.846 176.300 0.098 0.000 1.347 79 D CA -0.440 53.596 54.000 0.060 0.000 0.953 79 D CB 1.109 41.938 40.800 0.048 0.000 1.476 79 D HN 0.149 nan 8.370 nan 0.000 0.585 80 D N 0.452 120.897 120.400 0.075 0.000 4.662 80 D HA -0.129 4.511 4.640 -0.000 0.000 0.116 80 D C -0.229 176.125 176.300 0.089 0.000 0.953 80 D CA 1.104 55.145 54.000 0.068 0.000 0.570 80 D CB 0.500 41.333 40.800 0.055 0.000 1.127 80 D HN -0.014 nan 8.370 nan 0.000 0.595 81 V N 2.063 121.980 119.914 0.005 0.000 2.320 81 V HA 0.572 4.692 4.120 -0.000 0.000 0.268 81 V C 0.772 176.771 176.094 -0.159 0.000 1.021 81 V CA -0.457 61.762 62.300 -0.135 0.000 0.813 81 V CB 0.863 32.590 31.823 -0.160 0.000 1.054 81 V HN 0.726 nan 8.190 nan 0.000 0.444 82 A N 3.829 126.567 122.820 -0.138 0.000 2.599 82 A HA 0.591 4.911 4.320 -0.000 0.000 0.257 82 A C 0.806 178.307 177.584 -0.138 0.000 1.641 82 A CA -0.277 51.700 52.037 -0.101 0.000 0.842 82 A CB 0.096 19.067 19.000 -0.048 0.000 1.599 82 A HN 0.835 nan 8.150 nan 0.000 0.585 90 R N 2.085 122.700 120.500 0.191 0.000 2.388 90 R HA 0.801 5.141 4.340 -0.000 0.000 0.314 90 R C -2.287 174.082 176.300 0.115 0.000 0.959 90 R CA -0.553 55.619 56.100 0.120 0.000 0.851 90 R CB 1.878 32.220 30.300 0.070 0.000 1.168 90 R HN 0.647 nan 8.270 nan 0.000 0.472 91 V N 4.147 124.125 119.914 0.106 0.000 2.588 91 V HA 0.288 4.408 4.120 -0.000 0.000 0.304 91 V C -1.182 174.960 176.094 0.079 0.000 1.042 91 V CA -0.770 61.579 62.300 0.081 0.000 0.877 91 V CB 1.950 33.810 31.823 0.061 0.000 0.996 91 V HN 0.774 nan 8.190 nan 0.000 0.425 92 D N 4.928 125.365 120.400 0.062 0.000 2.365 92 D HA 0.198 4.837 4.640 -0.000 0.000 0.237 92 D C 1.083 177.408 176.300 0.042 0.000 1.190 92 D CA 0.031 54.065 54.000 0.058 0.000 0.867 92 D CB 1.799 42.626 40.800 0.044 0.000 1.050 92 D HN 0.353 nan 8.370 nan 0.000 0.491 93 V N 5.423 125.363 119.914 0.043 0.000 2.453 93 V HA -0.268 3.852 4.120 -0.000 0.000 0.252 93 V C 2.445 178.539 176.094 0.000 0.000 1.068 93 V CA 1.638 63.948 62.300 0.016 0.000 1.070 93 V CB -0.528 31.290 31.823 -0.008 0.000 0.664 93 V HN 0.565 nan 8.190 nan 0.000 0.461 94 R N 0.281 120.783 120.500 0.003 0.000 2.127 94 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 94 R C 1.660 177.961 176.300 0.002 0.000 1.134 94 R CA 1.549 57.650 56.100 0.000 0.000 0.975 94 R CB -0.320 29.984 30.300 0.007 0.000 0.865 94 R HN 0.578 nan 8.270 nan 0.000 0.447 95 D N -0.399 120.005 120.400 0.008 0.000 2.340 95 D HA -0.005 4.635 4.640 -0.000 0.000 0.220 95 D C 1.336 177.637 176.300 0.002 0.000 1.039 95 D CA 0.513 54.517 54.000 0.007 0.000 0.866 95 D CB 0.620 41.427 40.800 0.012 0.000 0.913 95 D HN 0.081 nan 8.370 nan 0.000 0.523 96 V N 0.051 119.965 119.914 -0.001 0.000 2.743 96 V HA 0.002 4.122 4.120 -0.000 0.000 0.237 96 V C 1.095 177.182 176.094 -0.011 0.000 1.113 96 V CA 0.200 62.497 62.300 -0.005 0.000 1.141 96 V CB 0.310 32.131 31.823 -0.004 0.000 0.873 96 V HN -0.100 nan 8.190 nan 0.000 0.486 97 V N 2.368 122.273 119.914 -0.014 0.000 2.540 97 V HA 0.030 4.150 4.120 -0.000 0.000 0.297 97 V C 0.416 176.498 176.094 -0.020 0.000 1.024 97 V CA 0.060 62.348 62.300 -0.020 0.000 1.105 97 V CB -0.188 31.618 31.823 -0.028 0.000 0.938 97 V HN 0.504 nan 8.190 nan 0.000 0.482 98 E N 3.205 123.393 120.200 -0.021 0.000 2.374 98 E HA 0.306 4.656 4.350 -0.000 0.000 0.260 98 E C 0.435 177.019 176.600 -0.026 0.000 1.101 98 E CA -0.277 56.111 56.400 -0.021 0.000 0.907 98 E CB 0.344 30.033 29.700 -0.019 0.000 1.014 98 E HN 0.774 nan 8.360 nan 0.000 0.427 99 E N -0.841 119.343 120.200 -0.025 0.000 3.170 99 E HA -0.298 4.051 4.350 -0.000 0.000 0.284 99 E C 0.342 176.920 176.600 -0.036 0.000 0.967 99 E CA 0.541 56.923 56.400 -0.031 0.000 0.919 99 E CB -1.528 28.151 29.700 -0.036 0.000 1.469 99 E HN 0.537 nan 8.360 nan 0.000 0.444 100 A N 0.097 122.899 122.820 -0.030 0.000 2.238 100 A HA -0.061 4.259 4.320 -0.000 0.000 0.208 100 A C 1.457 179.027 177.584 -0.022 0.000 1.177 100 A CA 0.878 52.897 52.037 -0.030 0.000 0.804 100 A CB 0.146 19.133 19.000 -0.022 0.000 0.823 100 A HN 0.297 nan 8.150 nan 0.000 0.482 101 D N 0.579 120.966 120.400 -0.021 0.000 2.468 101 D HA -0.090 4.550 4.640 -0.000 0.000 0.243 101 D C 0.416 176.705 176.300 -0.019 0.000 0.994 101 D CA 0.968 54.959 54.000 -0.015 0.000 0.932 101 D CB -0.497 40.296 40.800 -0.012 0.000 1.078 101 D HN 0.634 nan 8.370 nan 0.000 0.473 102 D N 1.322 121.707 120.400 -0.025 0.000 2.395 102 D HA 0.177 4.817 4.640 -0.000 0.000 0.250 102 D C 0.082 176.356 176.300 -0.043 0.000 1.203 102 D CA -0.059 53.923 54.000 -0.029 0.000 0.872 102 D CB 0.054 40.837 40.800 -0.028 0.000 0.941 102 D HN -0.035 nan 8.370 nan 0.000 0.504 103 A N 0.069 122.859 122.820 -0.049 0.000 2.355 103 A HA 0.231 4.551 4.320 -0.000 0.000 0.324 103 A C 0.692 178.236 177.584 -0.066 0.000 1.117 103 A CA -0.712 51.275 52.037 -0.083 0.000 0.785 103 A CB 1.675 20.613 19.000 -0.103 0.000 1.254 103 A HN -0.059 nan 8.150 nan 0.000 0.453 104 D N -0.560 119.778 120.400 -0.104 0.000 2.224 104 D HA 0.033 4.673 4.640 -0.000 0.000 0.205 104 D C -0.391 175.975 176.300 0.110 0.000 0.965 104 D CA 1.861 55.852 54.000 -0.014 0.000 0.852 104 D CB 0.118 40.913 40.800 -0.009 0.000 0.947 104 D HN 0.598 nan 8.370 nan 0.000 0.494 105 Y N -3.507 116.773 120.300 -0.033 0.000 2.732 105 Y HA 0.414 4.964 4.550 -0.000 0.000 0.342 105 Y C -1.620 174.244 175.900 -0.060 0.000 1.203 105 Y CA -1.350 56.723 58.100 -0.044 0.000 1.092 105 Y CB 0.758 39.191 38.460 -0.045 0.000 1.345 105 Y HN -0.368 nan 8.280 nan 0.000 0.458 106 V N 2.676 122.698 119.914 0.180 0.000 2.398 106 V HA 0.502 4.622 4.120 -0.000 0.000 0.286 106 V C -0.420 175.705 176.094 0.052 0.000 1.026 106 V CA -0.740 61.587 62.300 0.046 0.000 0.868 106 V CB 1.271 33.085 31.823 -0.015 0.000 0.982 106 V HN 0.735 nan 8.190 nan 0.000 0.443 107 K N 3.804 124.211 120.400 0.011 0.000 2.324 107 K HA 0.712 5.032 4.320 -0.000 0.000 0.253 107 K C -1.464 175.062 176.600 -0.123 0.000 0.932 107 K CA -0.574 55.684 56.287 -0.050 0.000 0.799 107 K CB 2.182 34.746 32.500 0.107 0.000 1.154 107 K HN 0.455 nan 8.250 nan 0.000 0.425 108 V N 5.926 125.697 119.914 -0.238 0.000 2.407 108 V HA 0.338 4.458 4.120 -0.000 0.000 0.278 108 V C -0.037 176.069 176.094 0.020 0.000 1.037 108 V CA -0.701 61.539 62.300 -0.099 0.000 0.900 108 V CB 1.049 32.835 31.823 -0.062 0.000 0.983 108 V HN 0.690 nan 8.190 nan 0.000 0.459 109 L N 3.477 124.721 121.223 0.035 0.000 2.334 109 L HA 0.660 5.000 4.340 -0.000 0.000 0.270 109 L C 1.102 178.011 176.870 0.064 0.000 1.018 109 L CA -0.523 54.348 54.840 0.051 0.000 0.811 109 L CB 1.468 43.543 42.059 0.028 0.000 1.271 109 L HN 0.722 nan 8.230 nan 0.000 0.443 110 G N 0.992 109.829 108.800 0.061 0.000 4.178 110 G HA2 0.494 4.454 3.960 -0.000 0.000 0.287 110 G HA3 0.494 4.454 3.960 -0.000 0.000 0.287 110 G C -0.036 174.885 174.900 0.035 0.000 1.293 110 G CA -0.089 45.044 45.100 0.055 0.000 1.393 110 G HN 0.610 nan 8.290 nan 0.000 0.623 111 A N 0.394 123.231 122.820 0.028 0.000 2.290 111 A HA 0.913 5.233 4.320 -0.000 0.000 0.310 111 A C 0.885 178.478 177.584 0.016 0.000 1.202 111 A CA 0.335 52.383 52.037 0.018 0.000 0.837 111 A CB 0.548 19.556 19.000 0.013 0.000 1.139 111 A HN 1.939 nan 8.150 nan 0.000 0.509 112 G N 1.530 110.336 108.800 0.011 0.000 2.549 112 G HA2 0.012 3.972 3.960 -0.000 0.000 0.404 112 G HA3 0.012 3.972 3.960 -0.000 0.000 0.404 112 G C -0.632 174.271 174.900 0.005 0.000 1.292 112 G CA -0.294 44.810 45.100 0.006 0.000 0.935 112 G HN 0.992 nan 8.290 nan 0.000 0.512 113 Q N -1.605 118.194 119.800 -0.002 0.000 2.240 113 Q HA 0.709 5.049 4.340 -0.000 0.000 0.260 113 Q C -0.527 175.467 176.000 -0.011 0.000 1.018 113 Q CA -0.974 54.822 55.803 -0.010 0.000 0.898 113 Q CB 2.572 31.296 28.738 -0.023 0.000 1.301 113 Q HN 0.688 nan 8.270 nan 0.000 0.469 114 V N 1.588 121.491 119.914 -0.019 0.000 2.380 114 V HA 0.319 4.439 4.120 -0.000 0.000 0.286 114 V C -0.113 175.936 176.094 -0.075 0.000 1.015 114 V CA -0.599 61.691 62.300 -0.017 0.000 0.834 114 V CB 1.159 32.994 31.823 0.019 0.000 1.009 114 V HN 0.697 nan 8.190 nan 0.000 0.428 115 R N 2.326 122.706 120.500 -0.201 0.000 2.426 115 R HA 0.344 4.684 4.340 -0.000 0.000 0.263 115 R C -0.062 175.902 176.300 -0.559 0.000 0.961 115 R CA -0.013 55.867 56.100 -0.367 0.000 1.086 115 R CB 0.143 30.182 30.300 -0.435 0.000 1.186 115 R HN 0.697 nan 8.270 nan 0.000 0.537 116 H N 0.289 119.392 119.070 0.054 0.000 2.985 116 H HA 0.147 4.703 4.556 -0.000 0.000 0.360 116 H C -0.674 174.717 175.328 0.105 0.000 1.221 116 H CA -1.046 55.066 56.048 0.108 0.000 1.121 116 H CB 1.355 31.209 29.762 0.152 0.000 1.854 116 H HN 0.140 nan 8.280 nan 0.000 0.551 117 E N 2.313 122.672 120.200 0.265 0.000 2.105 117 E HA 0.437 4.787 4.350 -0.000 0.000 0.285 117 E C -0.544 176.179 176.600 0.204 0.000 1.055 117 E CA -0.306 56.192 56.400 0.163 0.000 0.843 117 E CB 0.783 30.545 29.700 0.103 0.000 1.067 117 E HN 0.236 nan 8.360 nan 0.000 0.398 118 L N 2.717 124.034 121.223 0.156 0.000 2.346 118 L HA 0.432 4.772 4.340 -0.000 0.000 0.274 118 L C -0.243 176.683 176.870 0.094 0.000 1.007 118 L CA -0.954 53.978 54.840 0.154 0.000 0.818 118 L CB 2.332 44.474 42.059 0.139 0.000 1.284 118 L HN 0.504 nan 8.230 nan 0.000 0.424 119 T N 3.892 118.504 114.554 0.097 0.000 2.893 119 T HA 0.506 4.856 4.350 -0.000 0.000 0.324 119 T C -0.209 174.543 174.700 0.087 0.000 1.082 119 T CA -0.347 61.791 62.100 0.063 0.000 0.983 119 T CB 0.260 69.159 68.868 0.052 0.000 1.005 119 T HN 0.245 nan 8.240 nan 0.000 0.475 120 L N 4.193 125.471 121.223 0.092 0.000 2.307 120 L HA 0.615 4.955 4.340 -0.000 0.000 0.282 120 L C -0.175 176.856 176.870 0.268 0.000 1.051 120 L CA -0.876 54.077 54.840 0.188 0.000 0.804 120 L CB 1.302 43.540 42.059 0.299 0.000 1.197 120 L HN 0.480 nan 8.230 nan 0.000 0.431 121 I N 3.047 123.768 120.570 0.251 0.000 2.382 121 I HA 0.686 4.856 4.170 -0.000 0.000 0.286 121 I C -0.082 176.144 176.117 0.182 0.000 1.002 121 I CA -0.151 61.294 61.300 0.240 0.000 1.135 121 I CB 1.678 39.754 38.000 0.127 0.000 1.288 121 I HN 0.723 nan 8.210 nan 0.000 0.448 122 A N 4.444 127.364 122.820 0.167 0.000 2.588 122 A HA 0.473 4.793 4.320 -0.000 0.000 0.290 122 A C -0.257 177.243 177.584 -0.140 0.000 1.136 122 A CA -0.582 51.364 52.037 -0.152 0.000 0.681 122 A CB 1.321 19.967 19.000 -0.590 0.000 1.282 122 A HN 0.616 nan 8.150 nan 0.000 0.421 123 D N -0.064 120.240 120.400 -0.160 0.000 2.323 123 D HA 0.140 4.780 4.640 -0.000 0.000 0.209 123 D C -0.478 175.707 176.300 -0.192 0.000 0.973 123 D CA 1.508 55.440 54.000 -0.113 0.000 0.874 123 D CB 0.431 41.202 40.800 -0.049 0.000 0.930 123 D HN 0.527 nan 8.370 nan 0.000 0.521 124 D N -1.624 118.575 120.400 -0.335 0.000 2.683 124 D HA 0.321 4.960 4.640 -0.000 0.000 0.246 124 D C -1.796 174.193 176.300 -0.518 0.000 1.238 124 D CA -0.549 53.299 54.000 -0.253 0.000 0.759 124 D CB 1.012 41.697 40.800 -0.193 0.000 1.349 124 D HN -0.282 nan 8.370 nan 0.000 0.426 125 F N 0.312 120.270 119.950 0.013 0.000 2.613 125 F HA 0.489 5.016 4.527 -0.000 0.000 0.310 125 F C 0.447 176.259 175.800 0.020 0.000 1.085 125 F CA -0.842 57.171 58.000 0.023 0.000 0.945 125 F CB 2.075 41.084 39.000 0.015 0.000 1.298 125 F HN 0.213 nan 8.300 nan 0.000 0.455 126 S N -0.184 115.643 115.700 0.211 0.000 2.610 126 S HA 0.230 4.700 4.470 -0.000 0.000 0.273 126 S C 0.919 175.589 174.600 0.115 0.000 1.274 126 S CA -0.499 57.777 58.200 0.126 0.000 1.023 126 S CB 1.587 64.840 63.200 0.089 0.000 0.962 126 S HN 0.879 nan 8.310 nan 0.000 0.523 127 E N 2.104 122.349 120.200 0.074 0.000 2.097 127 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 127 E C 1.887 178.512 176.600 0.043 0.000 1.000 127 E CA 1.533 57.963 56.400 0.049 0.000 0.804 127 E CB -0.937 28.784 29.700 0.034 0.000 0.740 127 E HN 0.927 nan 8.360 nan 0.000 0.454 128 G N 0.304 109.132 108.800 0.047 0.000 2.422 128 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 128 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 128 G C 1.612 176.541 174.900 0.049 0.000 1.140 128 G CA 0.748 45.872 45.100 0.040 0.000 0.775 128 G HN 0.408 nan 8.290 nan 0.000 0.545 129 A N 0.560 123.428 122.820 0.081 0.000 1.930 129 A HA 0.078 4.398 4.320 -0.000 0.000 0.217 129 A C 2.395 180.018 177.584 0.066 0.000 1.175 129 A CA 1.408 53.510 52.037 0.109 0.000 0.627 129 A CB -0.316 18.808 19.000 0.206 0.000 0.815 129 A HN 0.327 nan 8.150 nan 0.000 0.443 130 R N -0.423 120.095 120.500 0.029 0.000 2.061 130 R HA -0.108 4.232 4.340 -0.000 0.000 0.230 130 R C 2.166 178.445 176.300 -0.034 0.000 1.140 130 R CA 1.567 57.633 56.100 -0.057 0.000 0.940 130 R CB -0.374 29.884 30.300 -0.070 0.000 0.839 130 R HN 0.658 nan 8.270 nan 0.000 0.429 131 E N 0.498 120.692 120.200 -0.010 0.000 2.114 131 E HA -0.254 4.096 4.350 -0.000 0.000 0.199 131 E C 1.950 178.548 176.600 -0.004 0.000 1.008 131 E CA 1.512 57.908 56.400 -0.007 0.000 0.810 131 E CB 0.007 29.708 29.700 0.002 0.000 0.739 131 E HN 0.310 nan 8.360 nan 0.000 0.456 132 K N 0.235 120.638 120.400 0.005 0.000 2.062 132 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 132 K C 2.215 178.820 176.600 0.007 0.000 1.051 132 K CA 0.990 57.283 56.287 0.009 0.000 0.941 132 K CB 0.000 32.512 32.500 0.020 0.000 0.719 132 K HN -0.014 nan 8.250 nan 0.000 0.440 133 V N 1.895 121.811 119.914 0.004 0.000 2.515 133 V HA -0.190 3.930 4.120 -0.000 0.000 0.250 133 V C 1.807 177.894 176.094 -0.012 0.000 1.058 133 V CA 1.712 64.013 62.300 0.001 0.000 1.064 133 V CB -0.374 31.440 31.823 -0.016 0.000 0.675 133 V HN 0.315 nan 8.190 nan 0.000 0.461 134 E N 0.181 120.365 120.200 -0.028 0.000 2.230 134 E HA -0.024 4.326 4.350 -0.000 0.000 0.192 134 E C 2.309 178.902 176.600 -0.012 0.000 0.987 134 E CA 0.803 57.186 56.400 -0.027 0.000 0.841 134 E CB -0.301 29.375 29.700 -0.040 0.000 0.783 134 E HN 0.626 nan 8.360 nan 0.000 0.481 135 G N 1.184 109.979 108.800 -0.008 0.000 2.422 135 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 135 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 135 G C 1.326 176.226 174.900 -0.000 0.000 1.140 135 G CA 0.629 45.726 45.100 -0.004 0.000 0.775 135 G HN 0.281 nan 8.290 nan 0.000 0.545 136 A N 0.023 122.846 122.820 0.005 0.000 2.476 136 A HA 0.528 4.848 4.320 -0.000 0.000 0.263 136 A C 1.604 179.202 177.584 0.023 0.000 1.342 136 A CA 0.815 52.859 52.037 0.012 0.000 0.926 136 A CB -0.754 18.255 19.000 0.015 0.000 1.019 136 A HN 1.524 nan 8.150 nan 0.000 0.515 137 G N -1.207 107.601 108.800 0.013 0.000 2.272 137 G HA2 0.056 4.016 3.960 -0.000 0.000 0.280 137 G HA3 0.056 4.016 3.960 -0.000 0.000 0.280 137 G C 0.521 175.433 174.900 0.020 0.000 1.067 137 G CA 0.466 45.574 45.100 0.014 0.000 0.902 137 G HN 1.410 nan 8.290 nan 0.000 0.500 138 G N -1.156 107.653 108.800 0.014 0.000 3.108 138 G HA2 0.992 4.952 3.960 -0.000 0.000 0.268 138 G HA3 0.992 4.952 3.960 -0.000 0.000 0.268 138 G C -0.091 174.800 174.900 -0.015 0.000 1.361 138 G CA 0.400 45.509 45.100 0.016 0.000 1.047 138 G HN 1.654 nan 8.290 nan 0.000 0.540 139 S N -2.222 113.463 115.700 -0.025 0.000 2.595 139 S HA 0.730 5.200 4.470 -0.000 0.000 0.281 139 S C -1.519 173.011 174.600 -0.117 0.000 1.117 139 S CA -0.778 57.384 58.200 -0.064 0.000 0.873 139 S CB 2.073 65.247 63.200 -0.043 0.000 1.108 139 S HN 0.778 nan 8.310 nan 0.000 0.477 140 V N 1.485 121.272 119.914 -0.212 0.000 2.407 140 V HA 0.446 4.566 4.120 -0.000 0.000 0.291 140 V C -0.808 175.114 176.094 -0.287 0.000 1.018 140 V CA -0.404 61.640 62.300 -0.427 0.000 0.842 140 V CB 1.404 32.718 31.823 -0.849 0.000 0.996 140 V HN 0.979 nan 8.190 nan 0.000 0.426 141 E N 4.388 124.526 120.200 -0.103 0.000 2.109 141 E HA 0.351 4.701 4.350 -0.000 0.000 0.278 141 E C -0.991 175.716 176.600 0.178 0.000 0.954 141 E CA -0.849 55.568 56.400 0.027 0.000 0.779 141 E CB 2.070 31.801 29.700 0.052 0.000 1.093 141 E HN 0.362 nan 8.360 nan 0.000 0.401 142 L N 3.663 124.977 121.223 0.151 0.000 2.313 142 L HA 0.144 4.484 4.340 -0.000 0.000 0.282 142 L C 0.205 177.146 176.870 0.118 0.000 1.092 142 L CA 0.389 55.357 54.840 0.213 0.000 0.831 142 L CB 0.850 42.997 42.059 0.147 0.000 1.159 142 L HN 0.469 nan 8.230 nan 0.000 0.442 143 T N 3.346 117.963 114.554 0.105 0.000 2.663 143 T HA -0.028 4.322 4.350 -0.000 0.000 0.325 143 T C 1.011 175.731 174.700 0.032 0.000 1.059 143 T CA -0.202 61.931 62.100 0.056 0.000 1.039 143 T CB 0.302 69.192 68.868 0.037 0.000 0.996 143 T HN 0.578 nan 8.240 nan 0.000 0.539 144 D N 0.099 120.512 120.400 0.022 0.000 2.178 144 D HA -0.059 4.581 4.640 -0.000 0.000 0.202 144 D C 2.089 178.391 176.300 0.003 0.000 0.974 144 D CA 0.676 54.683 54.000 0.013 0.000 0.841 144 D CB -0.041 40.767 40.800 0.012 0.000 0.953 144 D HN 0.340 nan 8.370 nan 0.000 0.478 145 L N 0.807 122.030 121.223 -0.000 0.000 2.093 145 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 145 L C 2.229 179.074 176.870 -0.043 0.000 1.085 145 L CA 1.363 56.194 54.840 -0.014 0.000 0.755 145 L CB -0.393 41.664 42.059 -0.003 0.000 0.904 145 L HN -0.011 nan 8.230 nan 0.000 0.435 146 G N -0.583 108.196 108.800 -0.035 0.000 2.527 146 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 146 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 146 G C 0.719 175.599 174.900 -0.033 0.000 1.117 146 G CA 0.141 45.212 45.100 -0.049 0.000 0.759 146 G HN 0.528 nan 8.290 nan 0.000 0.556 147 E N 0.627 120.816 120.200 -0.020 0.000 2.515 147 E HA 0.141 4.491 4.350 -0.000 0.000 0.315 147 E C 0.091 176.676 176.600 -0.025 0.000 1.523 147 E CA 0.013 56.405 56.400 -0.013 0.000 1.704 147 E CB 0.021 29.719 29.700 -0.004 0.000 1.395 147 E HN 0.528 nan 8.360 nan 0.000 0.490 148 E N 0.928 121.102 120.200 -0.043 0.000 2.876 148 E HA 0.124 4.474 4.350 -0.000 0.000 0.208 148 E C -0.170 176.403 176.600 -0.045 0.000 0.981 148 E CA -0.110 56.261 56.400 -0.048 0.000 1.174 148 E CB 0.787 30.442 29.700 -0.075 0.000 1.047 148 E HN 0.032 nan 8.360 nan 0.000 0.477 149 R N 1.996 122.477 120.500 -0.032 0.000 2.335 149 R HA 0.324 4.664 4.340 -0.000 0.000 0.302 149 R C -0.490 175.804 176.300 -0.010 0.000 1.147 149 R CA 0.036 56.123 56.100 -0.022 0.000 1.111 149 R CB 0.960 31.250 30.300 -0.017 0.000 1.122 149 R HN 0.091 nan 8.270 nan 0.000 0.557 150 Q N 0.000 119.795 119.800 -0.008 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 -0.004 0.000 1.022 150 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481