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 1s72_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 -0.009 0.000 1.109 1 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 2 S N 1.606 117.300 115.700 -0.010 0.000 2.693 2 S HA 0.534 5.004 4.470 -0.000 0.000 0.276 2 S C 1.371 175.962 174.600 -0.015 0.000 1.192 2 S CA -0.808 57.386 58.200 -0.009 0.000 0.994 2 S CB 1.753 64.950 63.200 -0.005 0.000 1.012 2 S HN 0.814 nan 8.310 nan 0.000 0.550 3 K N 1.005 121.397 120.400 -0.014 0.000 2.009 3 K HA -0.138 4.182 4.320 -0.000 0.000 0.210 3 K C 2.023 178.604 176.600 -0.033 0.000 1.049 3 K CA 1.491 57.765 56.287 -0.021 0.000 0.929 3 K CB -0.360 32.132 32.500 -0.012 0.000 0.714 3 K HN 0.639 nan 8.250 nan 0.000 0.440 4 K N 0.575 120.965 120.400 -0.017 0.000 2.044 4 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 4 K C 2.117 178.696 176.600 -0.036 0.000 1.049 4 K CA 1.778 58.056 56.287 -0.015 0.000 0.927 4 K CB -0.164 32.344 32.500 0.013 0.000 0.713 4 K HN -0.026 nan 8.250 nan 0.000 0.443 5 K N 1.370 121.756 120.400 -0.024 0.000 2.360 5 K HA -0.117 4.203 4.320 -0.000 0.000 0.201 5 K C 1.382 177.956 176.600 -0.044 0.000 1.046 5 K CA 1.337 57.609 56.287 -0.025 0.000 0.940 5 K CB 0.041 32.533 32.500 -0.015 0.000 0.748 5 K HN 0.073 nan 8.250 nan 0.000 0.465 6 R N -0.574 119.890 120.500 -0.061 0.000 2.334 6 R HA 0.115 4.455 4.340 -0.000 0.000 0.216 6 R C 1.197 177.423 176.300 -0.124 0.000 0.905 6 R CA -0.048 56.009 56.100 -0.072 0.000 1.064 6 R CB 0.343 30.611 30.300 -0.053 0.000 1.046 6 R HN 0.159 nan 8.270 nan 0.000 0.508 7 Q N 0.567 120.242 119.800 -0.209 0.000 2.297 7 Q HA 0.011 4.351 4.340 -0.000 0.000 0.204 7 Q C 0.400 176.185 176.000 -0.360 0.000 0.962 7 Q CA 0.737 56.279 55.803 -0.435 0.000 0.879 7 Q CB 0.096 28.280 28.738 -0.923 0.000 0.947 7 Q HN 0.073 nan 8.270 nan 0.000 0.462 8 R N 0.650 121.052 120.500 -0.163 0.000 2.446 8 R HA 0.132 4.472 4.340 -0.000 0.000 0.314 8 R C 0.913 177.196 176.300 -0.027 0.000 1.003 8 R CA 1.027 57.105 56.100 -0.037 0.000 1.018 8 R CB -0.269 30.030 30.300 -0.001 0.000 0.945 8 R HN 0.486 nan 8.270 nan 0.000 0.419 9 G N 1.181 109.986 108.800 0.007 0.000 2.253 9 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.209 9 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.209 9 G C 0.777 175.680 174.900 0.006 0.000 0.997 9 G CA 0.297 45.400 45.100 0.006 0.000 0.640 9 G HN 0.578 nan 8.290 nan 0.000 0.496 10 S N 0.359 116.054 115.700 -0.009 0.000 2.561 10 S HA 0.213 4.683 4.470 -0.000 0.000 0.225 10 S C 1.596 176.232 174.600 0.061 0.000 0.977 10 S CA 1.423 59.624 58.200 0.002 0.000 0.926 10 S CB 0.193 63.363 63.200 -0.050 0.000 0.769 10 S HN 1.504 nan 8.310 nan 0.000 0.533 11 R N 0.213 120.777 120.500 0.106 0.000 1.247 11 R HA -0.277 4.063 4.340 -0.000 0.000 0.031 11 R C 1.284 177.683 176.300 0.164 0.000 0.958 11 R CA 2.620 58.786 56.100 0.110 0.000 1.979 11 R CB -2.608 27.720 30.300 0.048 0.000 0.185 11 R HN 0.666 nan 8.270 nan 0.000 0.728 12 T N -2.237 112.406 114.554 0.148 0.000 3.107 12 T HA 0.159 4.509 4.350 -0.000 0.000 0.249 12 T C 0.406 175.236 174.700 0.217 0.000 1.096 12 T CA 0.608 62.794 62.100 0.144 0.000 1.012 12 T CB -0.328 68.599 68.868 0.097 0.000 0.977 12 T HN 0.622 nan 8.240 nan 0.000 0.527 13 H N 1.259 120.340 119.070 0.018 0.000 2.594 13 H HA -0.224 4.332 4.556 -0.000 0.000 0.316 13 H C 1.579 176.920 175.328 0.020 0.000 1.107 13 H CA 0.461 56.519 56.048 0.017 0.000 1.133 13 H CB -1.623 28.149 29.762 0.017 0.000 1.459 13 H HN 0.812 nan 8.280 nan 0.000 0.411 14 G N -1.291 107.567 108.800 0.097 0.000 2.184 14 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.264 14 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.264 14 G C 1.203 176.148 174.900 0.075 0.000 0.975 14 G CA 0.490 45.631 45.100 0.067 0.000 0.642 14 G HN 0.817 nan 8.290 nan 0.000 0.536 15 G N -0.251 108.602 108.800 0.087 0.000 2.920 15 G HA2 0.527 4.486 3.960 -0.000 0.000 0.208 15 G HA3 0.527 4.486 3.960 -0.000 0.000 0.208 15 G C 1.578 176.516 174.900 0.063 0.000 1.159 15 G CA 1.516 46.663 45.100 0.079 0.000 0.784 15 G HN 2.075 nan 8.290 nan 0.000 0.535 16 G N -0.185 108.649 108.800 0.057 0.000 2.488 16 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.237 16 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.237 16 G C 0.442 175.372 174.900 0.049 0.000 1.209 16 G CA 0.226 45.356 45.100 0.049 0.000 0.929 16 G HN 1.203 nan 8.290 nan 0.000 0.578 17 S N 0.683 116.408 115.700 0.042 0.000 2.558 17 S HA 0.180 4.650 4.470 -0.000 0.000 0.291 17 S C 1.730 176.364 174.600 0.057 0.000 1.306 17 S CA 0.975 59.212 58.200 0.060 0.000 1.056 17 S CB 0.321 63.543 63.200 0.036 0.000 0.836 17 S HN 1.730 nan 8.310 nan 0.000 0.504 18 H N 3.845 122.901 119.070 -0.024 0.000 2.567 18 H HA 0.142 4.698 4.556 -0.000 0.000 0.276 18 H C 0.926 176.219 175.328 -0.057 0.000 1.016 18 H CA 1.036 57.063 56.048 -0.035 0.000 1.186 18 H CB -0.073 29.675 29.762 -0.023 0.000 1.351 18 H HN 0.676 nan 8.280 nan 0.000 0.605 19 K N 0.138 120.286 120.400 -0.419 0.000 2.426 19 K HA 0.015 4.335 4.320 -0.000 0.000 0.193 19 K C 1.193 177.618 176.600 -0.291 0.000 1.028 19 K CA 0.014 56.042 56.287 -0.431 0.000 1.047 19 K CB 0.412 32.754 32.500 -0.263 0.000 0.821 19 K HN 0.246 nan 8.250 nan 0.000 0.513 20 N N 1.479 120.015 118.700 -0.274 0.000 2.124 20 N HA -0.061 4.678 4.740 -0.000 0.000 0.189 20 N C 0.385 175.465 175.510 -0.717 0.000 1.050 20 N CA 0.927 53.707 53.050 -0.451 0.000 0.848 20 N CB -0.120 38.169 38.487 -0.330 0.000 1.027 20 N HN 0.006 nan 8.380 nan 0.000 0.435 21 R N 2.021 122.249 120.500 -0.454 0.000 3.152 21 R HA 0.108 4.448 4.340 -0.000 0.000 0.209 21 R C 0.667 176.862 176.300 -0.174 0.000 1.649 21 R CA 0.252 56.181 56.100 -0.286 0.000 1.185 21 R CB 0.199 30.441 30.300 -0.097 0.000 1.258 21 R HN 0.245 nan 8.270 nan 0.000 0.656 22 R N -0.172 120.224 120.500 -0.172 0.000 2.471 22 R HA 0.368 4.708 4.340 -0.000 0.000 0.113 22 R C 1.114 177.402 176.300 -0.019 0.000 1.392 22 R CA -0.341 55.706 56.100 -0.088 0.000 1.211 22 R CB -0.112 30.127 30.300 -0.101 0.000 1.102 22 R HN 0.434 nan 8.270 nan 0.000 0.430 23 G N -0.589 108.211 108.800 -0.001 0.000 2.574 23 G HA2 0.326 4.286 3.960 -0.000 0.000 0.248 23 G HA3 0.326 4.286 3.960 -0.000 0.000 0.248 23 G C 0.583 175.517 174.900 0.058 0.000 1.422 23 G CA 0.191 45.305 45.100 0.024 0.000 1.051 23 G HN 0.490 nan 8.290 nan 0.000 0.560 24 A N -0.939 121.911 122.820 0.049 0.000 2.125 24 A HA 0.112 4.432 4.320 -0.000 0.000 0.219 24 A C 2.427 180.052 177.584 0.069 0.000 1.156 24 A CA 2.029 54.100 52.037 0.058 0.000 0.671 24 A CB -0.860 18.166 19.000 0.043 0.000 0.794 24 A HN 0.965 nan 8.150 nan 0.000 0.459 25 G N -1.379 107.460 108.800 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 1.398 176.362 174.900 0.106 0.000 1.135 25 G CA 1.220 46.356 45.100 0.060 0.000 0.767 25 G HN 0.725 nan 8.290 nan 0.000 0.550 26 H N 0.562 119.634 119.070 0.004 0.000 2.559 26 H HA 0.170 4.726 4.556 -0.000 0.000 0.273 26 H C 2.136 177.478 175.328 0.024 0.000 1.000 26 H CA 0.638 56.691 56.048 0.007 0.000 1.195 26 H CB 0.129 29.890 29.762 -0.001 0.000 1.368 26 H HN 0.317 nan 8.280 nan 0.000 0.592 27 R N -1.280 119.237 120.500 0.027 0.000 2.508 27 R HA 0.236 4.576 4.340 -0.000 0.000 0.300 27 R C 0.778 177.111 176.300 0.055 0.000 0.970 27 R CA 0.388 56.481 56.100 -0.012 0.000 1.102 27 R CB 0.766 31.075 30.300 0.015 0.000 1.246 27 R HN 0.298 nan 8.270 nan 0.000 0.539 28 G N 1.326 110.178 108.800 0.087 0.000 2.221 28 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.265 28 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.265 28 G C 0.394 175.439 174.900 0.241 0.000 1.041 28 G CA 0.220 45.433 45.100 0.188 0.000 0.807 28 G HN 0.767 nan 8.290 nan 0.000 0.502 29 G N -1.922 106.953 108.800 0.125 0.000 2.587 29 G HA2 0.281 4.240 3.960 -0.000 0.000 0.686 29 G HA3 0.281 4.240 3.960 -0.000 0.000 0.686 29 G C -0.363 174.581 174.900 0.072 0.000 1.236 29 G CA 0.111 45.274 45.100 0.104 0.000 0.820 29 G HN 0.991 nan 8.290 nan 0.000 0.645 30 R N 0.786 121.318 120.500 0.053 0.000 2.537 30 R HA 0.514 4.853 4.340 -0.000 0.000 0.280 30 R C 1.752 178.073 176.300 0.035 0.000 1.058 30 R CA 2.346 58.469 56.100 0.039 0.000 1.057 30 R CB 0.395 30.713 30.300 0.030 0.000 0.973 30 R HN 2.474 nan 8.270 nan 0.000 0.438 31 G N 3.004 111.823 108.800 0.032 0.000 2.634 31 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.309 31 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.309 31 G C -0.044 174.880 174.900 0.040 0.000 1.265 31 G CA 0.493 45.612 45.100 0.031 0.000 0.998 31 G HN 0.687 nan 8.290 nan 0.000 0.551 32 D N 2.425 122.847 120.400 0.037 0.000 2.400 32 D HA 0.458 5.098 4.640 -0.000 0.000 0.243 32 D C 1.273 177.549 176.300 -0.039 0.000 1.184 32 D CA 0.857 54.879 54.000 0.036 0.000 0.853 32 D CB -0.504 40.324 40.800 0.045 0.000 0.944 32 D HN 0.833 nan 8.370 nan 0.000 0.501 33 A N -0.385 122.428 122.820 -0.012 0.000 2.511 33 A HA 0.420 4.740 4.320 -0.000 0.000 0.242 33 A C 1.613 179.125 177.584 -0.121 0.000 1.069 33 A CA 0.664 52.690 52.037 -0.019 0.000 0.763 33 A CB 0.144 19.176 19.000 0.054 0.000 1.001 33 A HN 0.395 nan 8.150 nan 0.000 0.498 34 G N 2.175 110.864 108.800 -0.184 0.000 2.179 34 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 34 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 34 G C 0.812 175.458 174.900 -0.424 0.000 0.977 34 G CA 0.875 45.690 45.100 -0.475 0.000 0.641 34 G HN 1.545 nan 8.290 nan 0.000 0.533 35 R N 1.015 121.264 120.500 -0.419 0.000 2.397 35 R HA 0.083 4.423 4.340 -0.000 0.000 0.213 35 R C 1.480 177.567 176.300 -0.356 0.000 1.102 35 R CA 2.067 57.733 56.100 -0.723 0.000 1.040 35 R CB -0.320 29.410 30.300 -0.950 0.000 0.844 35 R HN 0.496 nan 8.270 nan 0.000 0.478 36 D N -1.860 118.424 120.400 -0.193 0.000 2.514 36 D HA 0.106 4.746 4.640 -0.000 0.000 0.225 36 D C 0.561 176.823 176.300 -0.062 0.000 1.159 36 D CA -0.190 53.755 54.000 -0.091 0.000 0.823 36 D CB 0.302 41.049 40.800 -0.089 0.000 1.097 36 D HN -0.008 nan 8.370 nan 0.000 0.519 37 K N 0.560 120.927 120.400 -0.055 0.000 4.643 37 K HA 0.130 4.450 4.320 -0.000 0.000 0.226 37 K C 1.933 178.615 176.600 0.135 0.000 1.147 37 K CA 0.142 56.448 56.287 0.032 0.000 1.941 37 K CB -0.813 31.762 32.500 0.125 0.000 2.803 37 K HN 0.099 nan 8.250 nan 0.000 0.590 38 H N 1.397 120.529 119.070 0.104 0.000 2.491 38 H HA 0.087 4.643 4.556 -0.000 0.000 0.290 38 H C -0.150 175.273 175.328 0.158 0.000 1.050 38 H CA 0.935 57.066 56.048 0.138 0.000 1.309 38 H CB 0.128 29.943 29.762 0.088 0.000 1.392 38 H HN 0.346 nan 8.280 nan 0.000 0.554 39 E N 0.779 120.871 120.200 -0.179 0.000 2.989 39 E HA 0.112 4.462 4.350 -0.000 0.000 0.207 39 E C 0.374 176.938 176.600 -0.060 0.000 0.989 39 E CA -0.466 55.892 56.400 -0.069 0.000 1.186 39 E CB -0.060 29.587 29.700 -0.087 0.000 1.141 39 E HN 0.460 nan 8.360 nan 0.000 0.454 40 F N 0.001 119.830 119.950 -0.201 0.000 2.234 40 F HA -0.034 4.493 4.527 -0.000 0.000 0.299 40 F C 1.071 176.866 175.800 -0.008 0.000 1.087 40 F CA 0.272 58.169 58.000 -0.172 0.000 1.340 40 F CB -0.550 38.304 39.000 -0.243 0.000 1.031 40 F HN 0.017 nan 8.300 nan 0.000 0.500 41 H N 2.727 121.245 119.070 -0.921 0.000 3.140 41 H HA -0.055 4.501 4.556 -0.000 0.000 0.316 41 H C 0.433 175.639 175.328 -0.203 0.000 0.986 41 H CA 0.904 56.564 56.048 -0.646 0.000 1.397 41 H CB -0.454 28.956 29.762 -0.586 0.000 1.377 41 H HN 0.523 nan 8.280 nan 0.000 0.585 42 N N 1.100 119.783 118.700 -0.028 0.000 2.747 42 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 42 N C -0.984 174.436 175.510 -0.151 0.000 1.107 42 N CA 0.265 53.272 53.050 -0.070 0.000 0.707 42 N CB -1.079 37.339 38.487 -0.114 0.000 1.054 42 N HN 0.637 nan 8.380 nan 0.000 0.555 43 H N 0.139 119.202 119.070 -0.010 0.000 2.572 43 H HA 0.332 4.888 4.556 -0.000 0.000 0.359 43 H C -0.250 175.089 175.328 0.018 0.000 1.134 43 H CA -0.611 55.437 56.048 0.000 0.000 1.187 43 H CB 1.127 30.891 29.762 0.003 0.000 1.597 43 H HN 0.086 nan 8.280 nan 0.000 0.524 44 E N 4.055 124.330 120.200 0.125 0.000 2.398 44 E HA 0.066 4.416 4.350 -0.000 0.000 0.263 44 E C -1.902 174.755 176.600 0.094 0.000 1.046 44 E CA -1.651 54.799 56.400 0.083 0.000 0.908 44 E CB 0.402 30.133 29.700 0.051 0.000 0.963 44 E HN 0.449 nan 8.360 nan 0.000 0.431 45 P HA -0.058 nan 4.420 nan 0.000 0.269 45 P C -0.351 176.970 177.300 0.035 0.000 1.217 45 P CA 0.241 63.374 63.100 0.054 0.000 0.783 45 P CB 0.583 32.308 31.700 0.042 0.000 0.898 46 L N 0.536 121.769 121.223 0.017 0.000 2.464 46 L HA 0.572 4.911 4.340 -0.000 0.000 0.264 46 L C 1.270 178.145 176.870 0.007 0.000 1.199 46 L CA 0.553 55.397 54.840 0.006 0.000 0.818 46 L CB -0.161 41.891 42.059 -0.010 0.000 1.102 46 L HN 0.824 nan 8.230 nan 0.000 0.473 47 G N 1.158 109.962 108.800 0.007 0.000 2.340 47 G HA2 0.010 3.970 3.960 -0.000 0.000 0.527 47 G HA3 0.010 3.970 3.960 -0.000 0.000 0.527 47 G C -1.647 173.261 174.900 0.014 0.000 1.381 47 G CA -0.947 44.158 45.100 0.009 0.000 1.001 47 G HN 0.449 nan 8.290 nan 0.000 0.626 48 K N -0.430 119.980 120.400 0.016 0.000 2.156 48 K HA 0.789 5.109 4.320 -0.000 0.000 0.250 48 K C -0.514 176.104 176.600 0.029 0.000 0.955 48 K CA -0.685 55.615 56.287 0.023 0.000 0.855 48 K CB 1.949 34.464 32.500 0.024 0.000 1.101 48 K HN 0.615 nan 8.250 nan 0.000 0.434 49 S N 0.756 116.478 115.700 0.037 0.000 2.603 49 S HA 0.592 5.061 4.470 -0.000 0.000 0.274 49 S C -0.398 174.242 174.600 0.066 0.000 1.168 49 S CA 0.297 58.525 58.200 0.045 0.000 0.963 49 S CB 0.951 64.171 63.200 0.033 0.000 1.078 49 S HN 0.977 nan 8.310 nan 0.000 0.477 50 G N 3.416 112.278 108.800 0.103 0.000 2.645 50 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.246 50 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.246 50 G C -0.559 174.503 174.900 0.270 0.000 1.322 50 G CA 0.414 45.627 45.100 0.187 0.000 0.898 50 G HN 1.947 nan 8.290 nan 0.000 0.573 51 F N -2.253 117.698 119.950 0.002 0.000 2.745 51 F HA 0.889 5.416 4.527 -0.000 0.000 0.316 51 F C -0.674 175.127 175.800 0.002 0.000 1.155 51 F CA -1.438 56.563 58.000 0.002 0.000 0.937 51 F CB 1.448 40.449 39.000 0.002 0.000 1.361 51 F HN 0.591 nan 8.300 nan 0.000 0.472 52 K N 1.649 121.902 120.400 -0.245 0.000 2.378 52 K HA 0.525 4.845 4.320 -0.000 0.000 0.252 52 K C -1.140 175.344 176.600 -0.194 0.000 0.931 52 K CA -0.989 55.094 56.287 -0.339 0.000 0.794 52 K CB 2.687 35.106 32.500 -0.136 0.000 1.181 52 K HN 0.606 nan 8.250 nan 0.000 0.425 53 R N 2.194 122.555 120.500 -0.232 0.000 2.459 53 R HA 0.270 4.610 4.340 -0.000 0.000 0.281 53 R C -2.192 174.096 176.300 -0.019 0.000 1.050 53 R CA -1.859 54.221 56.100 -0.032 0.000 1.055 53 R CB 0.281 30.566 30.300 -0.025 0.000 1.045 53 R HN 0.416 nan 8.270 nan 0.000 0.495 54 P HA -0.098 nan 4.420 nan 0.000 0.264 54 P C -0.241 177.055 177.300 -0.006 0.000 1.183 54 P CA 0.352 63.457 63.100 0.009 0.000 0.763 54 P CB 0.628 32.342 31.700 0.022 0.000 0.807 55 Q N 2.446 122.238 119.800 -0.013 0.000 2.217 55 Q HA -0.217 4.123 4.340 -0.000 0.000 0.209 55 Q C 1.493 177.485 176.000 -0.013 0.000 0.988 55 Q CA 1.916 57.708 55.803 -0.019 0.000 0.878 55 Q CB -0.340 28.387 28.738 -0.018 0.000 0.909 55 Q HN 0.633 nan 8.270 nan 0.000 0.424 56 K N -0.517 119.880 120.400 -0.005 0.000 2.437 56 K HA 0.136 4.456 4.320 -0.000 0.000 0.198 56 K C 0.695 177.298 176.600 0.005 0.000 1.024 56 K CA 0.175 56.462 56.287 -0.001 0.000 1.148 56 K CB 0.723 33.224 32.500 0.002 0.000 0.860 56 K HN -0.068 nan 8.250 nan 0.000 0.515 57 V N 0.868 120.785 119.914 0.006 0.000 3.380 57 V HA 0.084 4.204 4.120 -0.000 0.000 0.307 57 V C -0.049 176.051 176.094 0.010 0.000 1.434 57 V CA -0.216 62.092 62.300 0.014 0.000 1.075 57 V CB 0.061 31.898 31.823 0.024 0.000 0.954 57 V HN 0.316 nan 8.190 nan 0.000 0.444 58 Q N 0.909 120.707 119.800 -0.003 0.000 2.241 58 Q HA 0.502 4.842 4.340 -0.000 0.000 0.254 58 Q C -0.560 175.431 176.000 -0.015 0.000 0.917 58 Q CA -0.106 55.689 55.803 -0.014 0.000 0.919 58 Q CB 1.955 30.674 28.738 -0.031 0.000 1.237 58 Q HN 0.483 nan 8.270 nan 0.000 0.434 59 E N 1.618 121.809 120.200 -0.015 0.000 2.171 59 E HA 0.187 4.537 4.350 -0.000 0.000 0.271 59 E C -1.123 175.415 176.600 -0.103 0.000 0.916 59 E CA -0.434 55.946 56.400 -0.033 0.000 0.774 59 E CB 1.782 31.503 29.700 0.035 0.000 1.128 59 E HN 0.395 nan 8.360 nan 0.000 0.403 60 E N 2.432 122.538 120.200 -0.157 0.000 2.102 60 E HA 0.405 4.755 4.350 -0.000 0.000 0.263 60 E C -1.286 175.100 176.600 -0.357 0.000 0.894 60 E CA -0.655 55.625 56.400 -0.199 0.000 0.746 60 E CB 0.926 30.546 29.700 -0.134 0.000 1.129 60 E HN 0.567 nan 8.360 nan 0.000 0.416 61 A N 3.427 125.961 122.820 -0.476 0.000 2.409 61 A HA 0.549 4.868 4.320 -0.000 0.000 0.262 61 A C 0.035 177.414 177.584 -0.342 0.000 1.113 61 A CA -0.091 51.519 52.037 -0.712 0.000 0.790 61 A CB 0.772 19.349 19.000 -0.705 0.000 1.046 61 A HN 0.663 nan 8.150 nan 0.000 0.496 62 A N 3.311 125.963 122.820 -0.279 0.000 2.279 62 A HA 0.579 4.899 4.320 -0.000 0.000 0.306 62 A C 0.760 178.286 177.584 -0.096 0.000 1.300 62 A CA 0.221 52.173 52.037 -0.142 0.000 0.925 62 A CB -0.502 18.436 19.000 -0.103 0.000 1.152 62 A HN 1.295 nan 8.150 nan 0.000 0.544 63 T N 0.170 114.678 114.554 -0.076 0.000 2.936 63 T HA 0.787 5.137 4.350 -0.000 0.000 0.282 63 T C -0.177 174.499 174.700 -0.040 0.000 1.003 63 T CA -0.738 61.331 62.100 -0.051 0.000 1.005 63 T CB 1.269 70.114 68.868 -0.039 0.000 1.097 63 T HN 0.947 nan 8.240 nan 0.000 0.532 64 I N 0.072 120.622 120.570 -0.033 0.000 2.752 64 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 64 I C -1.818 174.293 176.117 -0.010 0.000 1.507 64 I CA -0.779 60.508 61.300 -0.022 0.000 1.038 64 I CB 2.115 40.101 38.000 -0.024 0.000 1.390 64 I HN 0.696 nan 8.210 nan 0.000 0.435 65 D N 5.754 126.154 120.400 -0.001 0.000 2.225 65 D HA 0.207 4.847 4.640 -0.000 0.000 0.249 65 D C 1.341 177.653 176.300 0.020 0.000 1.052 65 D CA -0.163 53.844 54.000 0.012 0.000 0.909 65 D CB 2.458 43.263 40.800 0.009 0.000 1.186 65 D HN 0.473 nan 8.370 nan 0.000 0.431 66 V N 1.895 121.831 119.914 0.036 0.000 2.380 66 V HA -0.288 3.832 4.120 -0.000 0.000 0.251 66 V C 2.302 178.413 176.094 0.028 0.000 1.063 66 V CA 1.841 64.167 62.300 0.044 0.000 1.055 66 V CB -0.734 31.125 31.823 0.058 0.000 0.657 66 V HN 0.617 nan 8.190 nan 0.000 0.455 67 R N 0.746 121.258 120.500 0.020 0.000 2.119 67 R HA -0.278 4.062 4.340 -0.000 0.000 0.246 67 R C 2.445 178.750 176.300 0.007 0.000 1.146 67 R CA 2.401 58.509 56.100 0.013 0.000 0.962 67 R CB -0.525 29.779 30.300 0.008 0.000 0.863 67 R HN 0.762 nan 8.270 nan 0.000 0.442 68 E N 0.248 120.450 120.200 0.003 0.000 2.047 68 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 68 E C 2.090 178.683 176.600 -0.012 0.000 0.987 68 E CA 1.546 57.942 56.400 -0.005 0.000 0.799 68 E CB -0.074 29.621 29.700 -0.007 0.000 0.752 68 E HN 0.465 nan 8.360 nan 0.000 0.449 69 I N 0.957 121.523 120.570 -0.007 0.000 2.099 69 I HA -0.282 3.888 4.170 -0.000 0.000 0.239 69 I C 2.376 178.469 176.117 -0.040 0.000 1.066 69 I CA 1.715 63.004 61.300 -0.018 0.000 1.324 69 I CB -0.419 37.584 38.000 0.006 0.000 1.037 69 I HN 0.155 nan 8.210 nan 0.000 0.401 70 D N 0.938 121.336 120.400 -0.004 0.000 2.116 70 D HA -0.231 4.409 4.640 -0.000 0.000 0.193 70 D C 2.018 178.331 176.300 0.022 0.000 0.998 70 D CA 1.419 55.438 54.000 0.031 0.000 0.836 70 D CB 0.005 40.854 40.800 0.082 0.000 0.951 70 D HN 0.315 nan 8.370 nan 0.000 0.449 71 E N -0.759 119.446 120.200 0.009 0.000 2.401 71 E HA -0.090 4.260 4.350 -0.000 0.000 0.199 71 E C 0.416 176.996 176.600 -0.032 0.000 1.023 71 E CA 0.508 56.911 56.400 0.005 0.000 0.859 71 E CB 0.020 29.720 29.700 0.000 0.000 0.780 71 E HN 0.393 nan 8.360 nan 0.000 0.523 72 N N 0.176 118.832 118.700 -0.073 0.000 2.365 72 N HA 0.018 4.758 4.740 -0.000 0.000 0.257 72 N C 1.351 176.752 175.510 -0.182 0.000 1.287 72 N CA 0.195 53.186 53.050 -0.098 0.000 0.882 72 N CB 1.235 39.685 38.487 -0.062 0.000 1.250 72 N HN 0.021 nan 8.380 nan 0.000 0.507 73 V N -0.492 119.223 119.914 -0.333 0.000 2.237 73 V HA -0.218 3.901 4.120 -0.000 0.000 0.245 73 V C 2.688 178.466 176.094 -0.527 0.000 1.046 73 V CA 2.352 64.287 62.300 -0.608 0.000 1.007 73 V CB -1.766 29.306 31.823 -1.252 0.000 0.638 73 V HN 0.304 nan 8.190 nan 0.000 0.445 74 T N 0.392 114.674 114.554 -0.454 0.000 2.720 74 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 74 T C 1.933 176.601 174.700 -0.054 0.000 1.037 74 T CA 2.215 64.231 62.100 -0.141 0.000 1.144 74 T CB -0.998 67.831 68.868 -0.064 0.000 0.864 74 T HN 0.516 nan 8.240 nan 0.000 0.444 75 L N 0.162 121.338 121.223 -0.079 0.000 2.265 75 L HA 0.175 4.515 4.340 -0.000 0.000 0.215 75 L C 1.853 178.706 176.870 -0.029 0.000 1.117 75 L CA 0.753 55.569 54.840 -0.040 0.000 0.782 75 L CB -0.796 41.238 42.059 -0.042 0.000 0.914 75 L HN 0.268 nan 8.230 nan 0.000 0.441 76 L N 0.796 121.991 121.223 -0.047 0.000 2.939 76 L HA 0.164 4.504 4.340 -0.000 0.000 0.239 76 L C 2.109 178.993 176.870 0.024 0.000 1.325 76 L CA -0.452 54.377 54.840 -0.018 0.000 1.170 76 L CB -0.240 41.797 42.059 -0.036 0.000 1.538 76 L HN 0.139 nan 8.230 nan 0.000 0.452 77 A N 0.685 123.524 122.820 0.032 0.000 2.042 77 A HA -0.222 4.098 4.320 -0.000 0.000 0.222 77 A C 1.986 179.598 177.584 0.047 0.000 1.167 77 A CA 1.762 53.832 52.037 0.055 0.000 0.649 77 A CB -0.209 18.814 19.000 0.038 0.000 0.809 77 A HN 0.529 nan 8.150 nan 0.000 0.457 78 A N -0.397 122.442 122.820 0.032 0.000 2.840 78 A HA 0.407 4.727 4.320 -0.000 0.000 0.269 78 A C -0.325 177.278 177.584 0.032 0.000 1.439 78 A CA -0.045 52.007 52.037 0.026 0.000 1.083 78 A CB -0.206 18.804 19.000 0.017 0.000 1.019 78 A HN 0.340 nan 8.150 nan 0.000 0.607 79 D N 0.300 120.730 120.400 0.050 0.000 2.738 79 D HA 0.137 4.777 4.640 -0.000 0.000 0.218 79 D C -1.517 174.837 176.300 0.090 0.000 1.345 79 D CA -0.420 53.616 54.000 0.060 0.000 0.943 79 D CB 1.078 41.910 40.800 0.054 0.000 1.514 79 D HN 0.165 nan 8.370 nan 0.000 0.585 80 D N 0.495 120.933 120.400 0.064 0.000 3.794 80 D HA -0.092 4.548 4.640 -0.000 0.000 0.141 80 D C -0.378 175.958 176.300 0.060 0.000 0.967 80 D CA 1.181 55.212 54.000 0.051 0.000 0.585 80 D CB 0.557 41.383 40.800 0.043 0.000 1.063 80 D HN -0.053 nan 8.370 nan 0.000 0.520 81 V N 1.135 121.032 119.914 -0.028 0.000 2.656 81 V HA 0.869 4.989 4.120 -0.000 0.000 0.307 81 V C 0.470 176.466 176.094 -0.163 0.000 1.051 81 V CA -0.299 61.892 62.300 -0.181 0.000 0.893 81 V CB 1.654 33.326 31.823 -0.251 0.000 0.999 81 V HN 0.781 nan 8.190 nan 0.000 0.426 82 A N 2.978 125.674 122.820 -0.206 0.000 3.613 82 A HA 0.775 5.095 4.320 -0.000 0.000 0.276 82 A C 0.027 177.529 177.584 -0.137 0.000 1.115 82 A CA -0.236 51.725 52.037 -0.126 0.000 0.652 82 A CB 0.415 19.378 19.000 -0.063 0.000 1.498 82 A HN 0.925 nan 8.150 nan 0.000 0.710 90 R N 1.885 122.503 120.500 0.195 0.000 2.483 90 R HA 0.799 5.139 4.340 -0.000 0.000 0.303 90 R C -2.413 173.955 176.300 0.113 0.000 0.987 90 R CA -0.551 55.621 56.100 0.121 0.000 0.881 90 R CB 2.086 32.428 30.300 0.069 0.000 1.177 90 R HN 0.668 nan 8.270 nan 0.000 0.451 91 V N 3.887 123.862 119.914 0.102 0.000 2.656 91 V HA 0.319 4.439 4.120 -0.000 0.000 0.307 91 V C -1.121 175.018 176.094 0.075 0.000 1.051 91 V CA -0.746 61.601 62.300 0.079 0.000 0.893 91 V CB 1.986 33.845 31.823 0.060 0.000 0.999 91 V HN 0.794 nan 8.190 nan 0.000 0.426 92 D N 5.004 125.440 120.400 0.059 0.000 2.393 92 D HA 0.176 4.816 4.640 -0.000 0.000 0.232 92 D C 1.157 177.481 176.300 0.039 0.000 1.192 92 D CA 0.008 54.041 54.000 0.055 0.000 0.882 92 D CB 1.831 42.657 40.800 0.043 0.000 1.038 92 D HN 0.398 nan 8.370 nan 0.000 0.499 93 V N 5.576 125.514 119.914 0.040 0.000 2.317 93 V HA -0.312 3.807 4.120 -0.000 0.000 0.251 93 V C 2.492 178.585 176.094 -0.001 0.000 1.065 93 V CA 1.758 64.064 62.300 0.011 0.000 1.049 93 V CB -0.541 31.270 31.823 -0.021 0.000 0.651 93 V HN 0.596 nan 8.190 nan 0.000 0.450 94 R N 0.097 120.598 120.500 0.002 0.000 2.226 94 R HA -0.183 4.157 4.340 -0.000 0.000 0.246 94 R C 1.740 178.042 176.300 0.003 0.000 1.161 94 R CA 1.629 57.730 56.100 0.002 0.000 0.997 94 R CB -0.352 29.955 30.300 0.010 0.000 0.870 94 R HN 0.624 nan 8.270 nan 0.000 0.465 95 D N -0.716 119.689 120.400 0.008 0.000 2.350 95 D HA -0.002 4.638 4.640 -0.000 0.000 0.213 95 D C 1.507 177.808 176.300 0.003 0.000 1.031 95 D CA 0.530 54.535 54.000 0.007 0.000 0.861 95 D CB 0.579 41.387 40.800 0.013 0.000 0.926 95 D HN 0.067 nan 8.370 nan 0.000 0.520 96 V N 0.555 120.469 119.914 0.000 0.000 2.403 96 V HA -0.024 4.096 4.120 -0.000 0.000 0.239 96 V C 1.227 177.315 176.094 -0.011 0.000 1.041 96 V CA 0.343 62.640 62.300 -0.005 0.000 1.051 96 V CB -0.012 31.809 31.823 -0.005 0.000 0.704 96 V HN -0.102 nan 8.190 nan 0.000 0.472 97 V N 2.156 122.061 119.914 -0.015 0.000 2.617 97 V HA -0.010 4.110 4.120 -0.000 0.000 0.304 97 V C 0.430 176.512 176.094 -0.020 0.000 1.040 97 V CA 0.178 62.466 62.300 -0.021 0.000 1.149 97 V CB -0.302 31.505 31.823 -0.028 0.000 0.914 97 V HN 0.517 nan 8.190 nan 0.000 0.487 98 E N 3.259 123.446 120.200 -0.022 0.000 2.349 98 E HA 0.338 4.688 4.350 -0.000 0.000 0.262 98 E C 0.453 177.036 176.600 -0.027 0.000 1.088 98 E CA -0.254 56.134 56.400 -0.021 0.000 0.899 98 E CB 0.390 30.078 29.700 -0.020 0.000 1.044 98 E HN 0.775 nan 8.360 nan 0.000 0.420 99 E N -0.874 119.310 120.200 -0.027 0.000 3.628 99 E HA -0.287 4.063 4.350 -0.000 0.000 0.309 99 E C 0.258 176.835 176.600 -0.038 0.000 0.839 99 E CA 0.551 56.931 56.400 -0.033 0.000 1.123 99 E CB -1.557 28.119 29.700 -0.040 0.000 1.568 99 E HN 0.520 nan 8.360 nan 0.000 0.440 100 A N 0.190 122.992 122.820 -0.030 0.000 2.265 100 A HA -0.042 4.278 4.320 -0.000 0.000 0.213 100 A C 1.302 178.874 177.584 -0.021 0.000 1.255 100 A CA 0.807 52.827 52.037 -0.028 0.000 0.862 100 A CB 0.120 19.109 19.000 -0.019 0.000 0.852 100 A HN 0.300 nan 8.150 nan 0.000 0.484 101 D N -0.137 120.250 120.400 -0.022 0.000 2.856 101 D HA -0.070 4.570 4.640 -0.000 0.000 0.283 101 D C 0.474 176.761 176.300 -0.021 0.000 1.051 101 D CA 0.724 54.715 54.000 -0.016 0.000 0.965 101 D CB -0.335 40.458 40.800 -0.013 0.000 1.201 101 D HN 0.637 nan 8.370 nan 0.000 0.474 102 D N 1.456 121.839 120.400 -0.028 0.000 2.332 102 D HA 0.134 4.774 4.640 -0.000 0.000 0.244 102 D C 0.182 176.452 176.300 -0.050 0.000 1.136 102 D CA -0.050 53.931 54.000 -0.033 0.000 0.884 102 D CB 0.217 40.998 40.800 -0.032 0.000 0.906 102 D HN -0.052 nan 8.370 nan 0.000 0.520 103 A N 0.399 123.185 122.820 -0.056 0.000 2.324 103 A HA 0.188 4.508 4.320 -0.000 0.000 0.330 103 A C 0.754 178.290 177.584 -0.081 0.000 1.165 103 A CA -0.680 51.300 52.037 -0.095 0.000 0.813 103 A CB 1.479 20.414 19.000 -0.109 0.000 1.197 103 A HN -0.053 nan 8.150 nan 0.000 0.484 104 D N -0.071 120.251 120.400 -0.130 0.000 2.312 104 D HA 0.018 4.658 4.640 -0.000 0.000 0.211 104 D C -0.399 175.953 176.300 0.087 0.000 0.964 104 D CA 1.758 55.733 54.000 -0.042 0.000 0.877 104 D CB 0.058 40.827 40.800 -0.051 0.000 0.924 104 D HN 0.604 nan 8.370 nan 0.000 0.515 105 Y N -3.795 116.487 120.300 -0.030 0.000 2.841 105 Y HA 0.345 4.895 4.550 -0.000 0.000 0.373 105 Y C -1.797 174.069 175.900 -0.056 0.000 1.170 105 Y CA -1.409 56.668 58.100 -0.040 0.000 1.196 105 Y CB 0.508 38.945 38.460 -0.038 0.000 1.433 105 Y HN -0.342 nan 8.280 nan 0.000 0.479 106 V N 2.657 122.702 119.914 0.217 0.000 2.435 106 V HA 0.558 4.678 4.120 -0.000 0.000 0.290 106 V C -0.380 175.763 176.094 0.083 0.000 1.030 106 V CA -0.751 61.594 62.300 0.075 0.000 0.881 106 V CB 1.342 33.163 31.823 -0.003 0.000 0.983 106 V HN 0.741 nan 8.190 nan 0.000 0.445 107 K N 3.609 124.024 120.400 0.025 0.000 2.397 107 K HA 0.696 5.016 4.320 -0.000 0.000 0.253 107 K C -1.552 174.965 176.600 -0.137 0.000 0.932 107 K CA -0.572 55.683 56.287 -0.053 0.000 0.795 107 K CB 2.243 34.813 32.500 0.117 0.000 1.159 107 K HN 0.462 nan 8.250 nan 0.000 0.424 108 V N 5.910 125.656 119.914 -0.279 0.000 2.407 108 V HA 0.340 4.460 4.120 -0.000 0.000 0.278 108 V C -0.017 176.065 176.094 -0.020 0.000 1.037 108 V CA -0.663 61.547 62.300 -0.149 0.000 0.900 108 V CB 1.050 32.777 31.823 -0.160 0.000 0.983 108 V HN 0.685 nan 8.190 nan 0.000 0.459 109 L N 3.515 124.746 121.223 0.013 0.000 2.334 109 L HA 0.670 5.010 4.340 -0.000 0.000 0.270 109 L C 1.039 177.941 176.870 0.054 0.000 1.018 109 L CA -0.535 54.328 54.840 0.038 0.000 0.811 109 L CB 1.534 43.605 42.059 0.020 0.000 1.271 109 L HN 0.721 nan 8.230 nan 0.000 0.443 110 G N 1.066 109.899 108.800 0.056 0.000 4.198 110 G HA2 0.512 4.472 3.960 -0.000 0.000 0.282 110 G HA3 0.512 4.472 3.960 -0.000 0.000 0.282 110 G C -0.107 174.813 174.900 0.034 0.000 1.262 110 G CA -0.099 45.033 45.100 0.053 0.000 1.473 110 G HN 0.612 nan 8.290 nan 0.000 0.624 111 A N 0.491 123.327 122.820 0.027 0.000 2.290 111 A HA 0.928 5.247 4.320 -0.000 0.000 0.310 111 A C 0.884 178.477 177.584 0.015 0.000 1.202 111 A CA 0.324 52.371 52.037 0.017 0.000 0.837 111 A CB 0.597 19.604 19.000 0.012 0.000 1.139 111 A HN 1.986 nan 8.150 nan 0.000 0.509 112 G N 1.508 110.315 108.800 0.011 0.000 2.582 112 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.222 112 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.222 112 G C -0.532 174.372 174.900 0.007 0.000 1.311 112 G CA -0.217 44.887 45.100 0.007 0.000 0.915 112 G HN 0.980 nan 8.290 nan 0.000 0.528 113 Q N -1.652 118.149 119.800 0.001 0.000 2.194 113 Q HA 0.720 5.060 4.340 -0.000 0.000 0.245 113 Q C -0.503 175.495 176.000 -0.003 0.000 0.993 113 Q CA -0.908 54.892 55.803 -0.005 0.000 0.930 113 Q CB 2.408 31.135 28.738 -0.019 0.000 1.238 113 Q HN 0.724 nan 8.270 nan 0.000 0.486 114 V N 1.443 121.350 119.914 -0.012 0.000 2.462 114 V HA 0.315 4.435 4.120 -0.000 0.000 0.288 114 V C -0.332 175.724 176.094 -0.063 0.000 1.020 114 V CA -0.606 61.691 62.300 -0.006 0.000 0.857 114 V CB 1.265 33.103 31.823 0.024 0.000 1.013 114 V HN 0.699 nan 8.190 nan 0.000 0.431 115 R N 2.552 122.945 120.500 -0.178 0.000 2.515 115 R HA 0.398 4.738 4.340 -0.000 0.000 0.294 115 R C -0.089 175.866 176.300 -0.574 0.000 1.021 115 R CA -0.138 55.750 56.100 -0.354 0.000 1.081 115 R CB 0.215 30.261 30.300 -0.423 0.000 1.263 115 R HN 0.694 nan 8.270 nan 0.000 0.557 116 H N 0.334 119.424 119.070 0.033 0.000 2.977 116 H HA 0.178 4.734 4.556 -0.000 0.000 0.350 116 H C -0.703 174.679 175.328 0.091 0.000 1.238 116 H CA -1.011 55.085 56.048 0.081 0.000 1.124 116 H CB 1.383 31.187 29.762 0.070 0.000 1.866 116 H HN 0.122 nan 8.280 nan 0.000 0.550 117 E N 2.131 122.495 120.200 0.274 0.000 2.105 117 E HA 0.455 4.805 4.350 -0.000 0.000 0.285 117 E C -0.515 176.211 176.600 0.210 0.000 1.055 117 E CA -0.328 56.176 56.400 0.175 0.000 0.843 117 E CB 0.988 30.763 29.700 0.126 0.000 1.067 117 E HN 0.207 nan 8.360 nan 0.000 0.398 118 L N 2.575 123.890 121.223 0.152 0.000 2.362 118 L HA 0.442 4.782 4.340 -0.000 0.000 0.271 118 L C -0.245 176.682 176.870 0.095 0.000 1.002 118 L CA -0.900 54.026 54.840 0.144 0.000 0.818 118 L CB 2.314 44.447 42.059 0.124 0.000 1.298 118 L HN 0.487 nan 8.230 nan 0.000 0.420 119 T N 3.999 118.612 114.554 0.098 0.000 2.893 119 T HA 0.510 4.860 4.350 -0.000 0.000 0.324 119 T C -0.240 174.513 174.700 0.089 0.000 1.082 119 T CA -0.325 61.815 62.100 0.066 0.000 0.983 119 T CB 0.269 69.170 68.868 0.055 0.000 1.005 119 T HN 0.248 nan 8.240 nan 0.000 0.475 120 L N 4.416 125.699 121.223 0.099 0.000 2.295 120 L HA 0.611 4.951 4.340 -0.000 0.000 0.285 120 L C -0.225 176.812 176.870 0.278 0.000 1.035 120 L CA -0.867 54.092 54.840 0.199 0.000 0.806 120 L CB 1.380 43.631 42.059 0.319 0.000 1.214 120 L HN 0.483 nan 8.230 nan 0.000 0.426 121 I N 3.170 123.893 120.570 0.254 0.000 2.382 121 I HA 0.694 4.863 4.170 -0.000 0.000 0.286 121 I C -0.026 176.211 176.117 0.199 0.000 1.002 121 I CA -0.140 61.311 61.300 0.251 0.000 1.135 121 I CB 1.691 39.769 38.000 0.130 0.000 1.288 121 I HN 0.723 nan 8.210 nan 0.000 0.448 122 A N 4.516 127.458 122.820 0.204 0.000 2.588 122 A HA 0.456 4.776 4.320 -0.000 0.000 0.290 122 A C -0.275 177.248 177.584 -0.101 0.000 1.136 122 A CA -0.576 51.387 52.037 -0.124 0.000 0.681 122 A CB 1.275 19.924 19.000 -0.585 0.000 1.282 122 A HN 0.617 nan 8.150 nan 0.000 0.421 123 D N -0.118 120.195 120.400 -0.144 0.000 2.347 123 D HA 0.155 4.795 4.640 -0.000 0.000 0.213 123 D C -0.465 175.721 176.300 -0.190 0.000 0.985 123 D CA 1.585 55.520 54.000 -0.109 0.000 0.879 123 D CB 0.433 41.199 40.800 -0.057 0.000 0.919 123 D HN 0.555 nan 8.370 nan 0.000 0.526 124 D N -1.621 118.582 120.400 -0.329 0.000 2.728 124 D HA 0.299 4.939 4.640 -0.000 0.000 0.249 124 D C -1.825 174.174 176.300 -0.501 0.000 1.225 124 D CA -0.552 53.307 54.000 -0.234 0.000 0.748 124 D CB 0.913 41.588 40.800 -0.208 0.000 1.326 124 D HN -0.292 nan 8.370 nan 0.000 0.426 125 F N 0.340 120.292 119.950 0.003 0.000 2.626 125 F HA 0.574 5.101 4.527 -0.000 0.000 0.311 125 F C 0.393 176.201 175.800 0.015 0.000 1.088 125 F CA -0.821 57.188 58.000 0.016 0.000 0.949 125 F CB 2.034 41.040 39.000 0.010 0.000 1.322 125 F HN 0.254 nan 8.300 nan 0.000 0.461 126 S N -0.488 115.334 115.700 0.204 0.000 2.654 126 S HA 0.390 4.860 4.470 -0.000 0.000 0.283 126 S C 0.673 175.339 174.600 0.111 0.000 1.180 126 S CA -0.648 57.624 58.200 0.121 0.000 1.021 126 S CB 1.716 64.966 63.200 0.083 0.000 1.018 126 S HN 0.760 nan 8.310 nan 0.000 0.532 127 E N 1.533 121.775 120.200 0.070 0.000 2.048 127 E HA -0.171 4.179 4.350 -0.000 0.000 0.202 127 E C 2.162 178.790 176.600 0.046 0.000 1.021 127 E CA 1.522 57.950 56.400 0.048 0.000 0.825 127 E CB -0.905 28.814 29.700 0.033 0.000 0.756 127 E HN 0.913 nan 8.360 nan 0.000 0.454 128 G N 0.823 109.651 108.800 0.047 0.000 2.469 128 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.219 128 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.219 128 G C 1.637 176.569 174.900 0.053 0.000 1.150 128 G CA 1.185 46.310 45.100 0.042 0.000 0.763 128 G HN 0.387 nan 8.290 nan 0.000 0.561 129 A N 0.547 123.418 122.820 0.085 0.000 1.898 129 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 129 A C 2.458 180.097 177.584 0.091 0.000 1.181 129 A CA 1.670 53.778 52.037 0.118 0.000 0.620 129 A CB -0.368 18.754 19.000 0.204 0.000 0.819 129 A HN 0.369 nan 8.150 nan 0.000 0.442 130 R N -0.390 120.145 120.500 0.059 0.000 2.062 130 R HA -0.113 4.227 4.340 -0.000 0.000 0.231 130 R C 2.222 178.510 176.300 -0.020 0.000 1.136 130 R CA 1.607 57.688 56.100 -0.031 0.000 0.948 130 R CB -0.408 29.855 30.300 -0.061 0.000 0.845 130 R HN 0.666 nan 8.270 nan 0.000 0.430 131 E N 0.673 120.872 120.200 -0.001 0.000 2.086 131 E HA -0.248 4.102 4.350 -0.000 0.000 0.200 131 E C 1.967 178.569 176.600 0.003 0.000 1.012 131 E CA 1.513 57.913 56.400 -0.001 0.000 0.812 131 E CB -0.015 29.689 29.700 0.006 0.000 0.743 131 E HN 0.305 nan 8.360 nan 0.000 0.453 132 K N 0.352 120.760 120.400 0.014 0.000 2.025 132 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 132 K C 2.222 178.833 176.600 0.017 0.000 1.049 132 K CA 1.147 57.444 56.287 0.017 0.000 0.933 132 K CB -0.150 32.366 32.500 0.026 0.000 0.714 132 K HN -0.009 nan 8.250 nan 0.000 0.438 133 V N 2.069 121.996 119.914 0.021 0.000 2.594 133 V HA -0.208 3.912 4.120 -0.000 0.000 0.253 133 V C 1.863 177.959 176.094 0.003 0.000 1.069 133 V CA 1.723 64.035 62.300 0.020 0.000 1.082 133 V CB -0.437 31.398 31.823 0.019 0.000 0.680 133 V HN 0.334 nan 8.190 nan 0.000 0.469 134 E N 0.181 120.373 120.200 -0.014 0.000 2.086 134 E HA -0.017 4.333 4.350 -0.000 0.000 0.190 134 E C 2.350 178.947 176.600 -0.005 0.000 0.975 134 E CA 0.841 57.231 56.400 -0.017 0.000 0.813 134 E CB -0.430 29.251 29.700 -0.031 0.000 0.768 134 E HN 0.597 nan 8.360 nan 0.000 0.457 135 G N 1.376 110.174 108.800 -0.002 0.000 2.479 135 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.220 135 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.220 135 G C 1.287 176.189 174.900 0.004 0.000 1.115 135 G CA 0.775 45.875 45.100 -0.000 0.000 0.757 135 G HN 0.291 nan 8.290 nan 0.000 0.560 136 A N -0.155 122.672 122.820 0.010 0.000 2.532 136 A HA 0.545 4.865 4.320 -0.000 0.000 0.273 136 A C 1.605 179.207 177.584 0.029 0.000 1.342 136 A CA 0.804 52.851 52.037 0.017 0.000 0.929 136 A CB -0.616 18.398 19.000 0.022 0.000 1.051 136 A HN 1.510 nan 8.150 nan 0.000 0.521 137 G N -1.117 107.695 108.800 0.019 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 0.524 175.440 174.900 0.027 0.000 1.067 137 G CA 0.468 45.580 45.100 0.020 0.000 0.902 137 G HN 1.430 nan 8.290 nan 0.000 0.500 138 G N -1.210 107.603 108.800 0.021 0.000 3.013 138 G HA2 0.992 4.952 3.960 -0.000 0.000 0.278 138 G HA3 0.992 4.952 3.960 -0.000 0.000 0.278 138 G C -0.129 174.766 174.900 -0.008 0.000 1.353 138 G CA 0.395 45.508 45.100 0.023 0.000 1.043 138 G HN 1.663 nan 8.290 nan 0.000 0.523 139 S N -2.174 113.515 115.700 -0.018 0.000 2.595 139 S HA 0.741 5.211 4.470 -0.000 0.000 0.281 139 S C -1.520 173.015 174.600 -0.109 0.000 1.117 139 S CA -0.767 57.397 58.200 -0.061 0.000 0.873 139 S CB 2.077 65.251 63.200 -0.043 0.000 1.108 139 S HN 0.792 nan 8.310 nan 0.000 0.477 140 V N 1.516 121.301 119.914 -0.215 0.000 2.443 140 V HA 0.462 4.582 4.120 -0.000 0.000 0.293 140 V C -0.765 175.125 176.094 -0.340 0.000 1.021 140 V CA -0.427 61.613 62.300 -0.433 0.000 0.848 140 V CB 1.442 32.729 31.823 -0.894 0.000 0.998 140 V HN 0.980 nan 8.190 nan 0.000 0.424 141 E N 4.040 124.151 120.200 -0.148 0.000 2.156 141 E HA 0.409 4.759 4.350 -0.000 0.000 0.279 141 E C -1.067 175.609 176.600 0.126 0.000 0.965 141 E CA -0.859 55.530 56.400 -0.017 0.000 0.789 141 E CB 2.184 31.904 29.700 0.033 0.000 1.098 141 E HN 0.351 nan 8.360 nan 0.000 0.397 142 L N 3.364 124.651 121.223 0.106 0.000 2.281 142 L HA 0.171 4.511 4.340 -0.000 0.000 0.285 142 L C 0.250 177.190 176.870 0.116 0.000 1.074 142 L CA 0.352 55.309 54.840 0.196 0.000 0.817 142 L CB 1.049 43.182 42.059 0.124 0.000 1.168 142 L HN 0.515 nan 8.230 nan 0.000 0.434 143 T N 3.033 117.655 114.554 0.114 0.000 2.616 143 T HA -0.035 4.315 4.350 -0.000 0.000 0.327 143 T C 0.992 175.713 174.700 0.036 0.000 1.049 143 T CA -0.141 61.996 62.100 0.061 0.000 1.022 143 T CB 0.292 69.186 68.868 0.043 0.000 1.009 143 T HN 0.586 nan 8.240 nan 0.000 0.535 144 D N 0.057 120.472 120.400 0.024 0.000 2.149 144 D HA -0.044 4.596 4.640 -0.000 0.000 0.201 144 D C 2.142 178.445 176.300 0.005 0.000 0.972 144 D CA 0.617 54.626 54.000 0.014 0.000 0.835 144 D CB -0.059 40.749 40.800 0.014 0.000 0.966 144 D HN 0.309 nan 8.370 nan 0.000 0.476 145 L N 1.014 122.239 121.223 0.003 0.000 2.131 145 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 145 L C 2.209 179.055 176.870 -0.041 0.000 1.092 145 L CA 1.311 56.144 54.840 -0.012 0.000 0.759 145 L CB -0.375 41.683 42.059 -0.001 0.000 0.903 145 L HN 0.003 nan 8.230 nan 0.000 0.435 146 G N -0.781 108.001 108.800 -0.030 0.000 2.586 146 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.215 146 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.215 146 G C 0.898 175.784 174.900 -0.023 0.000 1.128 146 G CA 0.071 45.149 45.100 -0.037 0.000 0.774 146 G HN 0.512 nan 8.290 nan 0.000 0.543 147 E N 0.645 120.837 120.200 -0.014 0.000 2.379 147 E HA 0.056 4.406 4.350 -0.000 0.000 0.209 147 E C 0.045 176.634 176.600 -0.019 0.000 1.284 147 E CA 0.045 56.440 56.400 -0.009 0.000 1.333 147 E CB 0.004 29.702 29.700 -0.002 0.000 1.307 147 E HN 0.554 nan 8.360 nan 0.000 0.441 148 E N 1.234 121.412 120.200 -0.036 0.000 3.105 148 E HA 0.162 4.512 4.350 -0.000 0.000 0.219 148 E C -0.213 176.363 176.600 -0.040 0.000 1.064 148 E CA -0.159 56.217 56.400 -0.040 0.000 1.342 148 E CB 0.583 30.246 29.700 -0.062 0.000 1.295 148 E HN 0.003 nan 8.360 nan 0.000 0.438 149 R N 1.954 122.440 120.500 -0.024 0.000 2.587 149 R HA 0.307 4.647 4.340 -0.000 0.000 0.283 149 R C -0.443 175.852 176.300 -0.008 0.000 1.472 149 R CA 0.001 56.091 56.100 -0.017 0.000 1.578 149 R CB 0.799 31.093 30.300 -0.010 0.000 1.130 149 R HN 0.264 nan 8.270 nan 0.000 0.602 150 Q N 0.000 119.796 119.800 -0.007 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 -0.002 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481