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 1yjn_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 0.000 174.697 174.700 -0.006 0.000 1.109 1 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 1 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 2 S N 1.851 117.548 115.700 -0.005 0.000 2.730 2 S HA 0.562 5.032 4.470 -0.000 0.000 0.284 2 S C 1.376 175.972 174.600 -0.008 0.000 1.153 2 S CA -0.779 57.419 58.200 -0.004 0.000 0.995 2 S CB 1.764 64.964 63.200 0.001 0.000 1.058 2 S HN 0.770 nan 8.310 nan 0.000 0.552 3 K N 0.911 121.307 120.400 -0.006 0.000 1.991 3 K HA -0.135 4.185 4.320 -0.000 0.000 0.212 3 K C 2.072 178.663 176.600 -0.016 0.000 1.049 3 K CA 1.585 57.865 56.287 -0.011 0.000 0.932 3 K CB -0.429 32.069 32.500 -0.002 0.000 0.717 3 K HN 0.651 nan 8.250 nan 0.000 0.441 4 K N 0.587 120.988 120.400 0.002 0.000 2.059 4 K HA -0.246 4.074 4.320 -0.000 0.000 0.212 4 K C 2.132 178.729 176.600 -0.006 0.000 1.050 4 K CA 1.916 58.212 56.287 0.014 0.000 0.927 4 K CB -0.172 32.347 32.500 0.032 0.000 0.714 4 K HN -0.033 nan 8.250 nan 0.000 0.447 5 K N 1.302 121.698 120.400 -0.006 0.000 2.152 5 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 5 K C 1.552 178.134 176.600 -0.031 0.000 1.048 5 K CA 1.459 57.739 56.287 -0.011 0.000 0.933 5 K CB 0.007 32.504 32.500 -0.006 0.000 0.721 5 K HN 0.080 nan 8.250 nan 0.000 0.447 6 R N -0.322 120.151 120.500 -0.046 0.000 2.310 6 R HA 0.061 4.401 4.340 -0.000 0.000 0.202 6 R C 1.580 177.811 176.300 -0.116 0.000 0.933 6 R CA 0.132 56.195 56.100 -0.062 0.000 1.054 6 R CB 0.178 30.448 30.300 -0.049 0.000 0.985 6 R HN 0.208 nan 8.270 nan 0.000 0.489 7 Q N 0.650 120.339 119.800 -0.184 0.000 2.119 7 Q HA -0.038 4.302 4.340 -0.000 0.000 0.201 7 Q C 0.433 176.207 176.000 -0.376 0.000 0.972 7 Q CA 0.899 56.447 55.803 -0.425 0.000 0.847 7 Q CB -0.045 28.229 28.738 -0.773 0.000 0.903 7 Q HN 0.082 nan 8.270 nan 0.000 0.433 8 R N 0.658 121.062 120.500 -0.160 0.000 2.488 8 R HA 0.074 4.414 4.340 -0.000 0.000 0.317 8 R C 1.004 177.275 176.300 -0.048 0.000 0.941 8 R CA 1.137 57.209 56.100 -0.046 0.000 1.076 8 R CB -0.523 29.775 30.300 -0.003 0.000 0.917 8 R HN 0.549 nan 8.270 nan 0.000 0.407 9 G N 1.099 109.888 108.800 -0.018 0.000 2.218 9 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.216 9 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.216 9 G C 0.748 175.636 174.900 -0.019 0.000 0.994 9 G CA 0.347 45.439 45.100 -0.014 0.000 0.637 9 G HN 0.595 nan 8.290 nan 0.000 0.505 10 S N 0.197 115.868 115.700 -0.049 0.000 2.527 10 S HA 0.236 4.706 4.470 -0.000 0.000 0.222 10 S C 1.611 176.230 174.600 0.033 0.000 0.985 10 S CA 1.338 59.517 58.200 -0.036 0.000 0.921 10 S CB 0.233 63.369 63.200 -0.107 0.000 0.772 10 S HN 1.544 nan 8.310 nan 0.000 0.529 11 R N 0.358 120.907 120.500 0.082 0.000 1.247 11 R HA -0.291 4.049 4.340 -0.000 0.000 0.031 11 R C 1.344 177.751 176.300 0.178 0.000 0.958 11 R CA 2.674 58.838 56.100 0.107 0.000 1.979 11 R CB -2.658 27.668 30.300 0.045 0.000 0.185 11 R HN 0.661 nan 8.270 nan 0.000 0.728 12 T N -2.362 112.283 114.554 0.150 0.000 3.107 12 T HA 0.144 4.494 4.350 -0.000 0.000 0.249 12 T C 0.451 175.290 174.700 0.232 0.000 1.096 12 T CA 0.637 62.833 62.100 0.159 0.000 1.012 12 T CB -0.316 68.614 68.868 0.103 0.000 0.977 12 T HN 0.621 nan 8.240 nan 0.000 0.527 13 H N 1.287 120.369 119.070 0.021 0.000 2.655 13 H HA -0.199 4.357 4.556 -0.000 0.000 0.313 13 H C 1.477 176.818 175.328 0.023 0.000 1.141 13 H CA 0.494 56.554 56.048 0.020 0.000 1.138 13 H CB -1.701 28.073 29.762 0.020 0.000 1.446 13 H HN 0.828 nan 8.280 nan 0.000 0.415 14 G N -1.136 107.719 108.800 0.091 0.000 2.153 14 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.252 14 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.252 14 G C 1.098 176.044 174.900 0.077 0.000 0.994 14 G CA 0.563 45.703 45.100 0.066 0.000 0.698 14 G HN 0.833 nan 8.290 nan 0.000 0.521 15 G N -0.851 108.002 108.800 0.088 0.000 2.939 15 G HA2 0.545 4.505 3.960 -0.000 0.000 0.210 15 G HA3 0.545 4.505 3.960 -0.000 0.000 0.210 15 G C 1.556 176.491 174.900 0.057 0.000 1.160 15 G CA 1.533 46.680 45.100 0.079 0.000 0.770 15 G HN 2.018 nan 8.290 nan 0.000 0.543 16 G N -0.003 108.829 108.800 0.053 0.000 2.520 16 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.248 16 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.248 16 G C 0.468 175.394 174.900 0.044 0.000 1.161 16 G CA 0.285 45.410 45.100 0.042 0.000 0.946 16 G HN 1.166 nan 8.290 nan 0.000 0.565 17 S N 1.073 116.791 115.700 0.030 0.000 2.549 17 S HA 0.274 4.744 4.470 -0.000 0.000 0.286 17 S C 1.709 176.333 174.600 0.039 0.000 1.314 17 S CA 0.873 59.102 58.200 0.048 0.000 1.062 17 S CB 0.389 63.599 63.200 0.017 0.000 0.865 17 S HN 1.540 nan 8.310 nan 0.000 0.498 18 H N 4.280 123.334 119.070 -0.026 0.000 2.560 18 H HA 0.097 4.653 4.556 -0.000 0.000 0.283 18 H C 0.829 176.123 175.328 -0.057 0.000 1.028 18 H CA 1.113 57.141 56.048 -0.033 0.000 1.221 18 H CB -0.041 29.709 29.762 -0.019 0.000 1.363 18 H HN 0.655 nan 8.280 nan 0.000 0.594 19 K N 0.185 120.310 120.400 -0.457 0.000 2.458 19 K HA 0.029 4.349 4.320 -0.000 0.000 0.194 19 K C 1.000 177.414 176.600 -0.309 0.000 1.024 19 K CA -0.141 55.870 56.287 -0.459 0.000 1.108 19 K CB 0.405 32.742 32.500 -0.273 0.000 0.846 19 K HN 0.299 nan 8.250 nan 0.000 0.518 20 N N 1.161 119.682 118.700 -0.299 0.000 2.335 20 N HA -0.004 4.736 4.740 -0.000 0.000 0.197 20 N C 0.289 175.382 175.510 -0.695 0.000 1.045 20 N CA 0.620 53.384 53.050 -0.476 0.000 0.928 20 N CB 0.014 38.273 38.487 -0.380 0.000 1.118 20 N HN -0.020 nan 8.380 nan 0.000 0.471 21 R N 2.212 122.458 120.500 -0.424 0.000 3.491 21 R HA 0.059 4.399 4.340 -0.000 0.000 0.186 21 R C 0.780 177.008 176.300 -0.120 0.000 1.737 21 R CA 0.309 56.290 56.100 -0.199 0.000 1.218 21 R CB 0.099 30.379 30.300 -0.033 0.000 1.301 21 R HN 0.239 nan 8.270 nan 0.000 0.703 22 R N -0.292 120.131 120.500 -0.129 0.000 1.888 22 R HA 0.315 4.655 4.340 -0.000 0.000 0.123 22 R C 1.179 177.479 176.300 0.001 0.000 1.949 22 R CA -0.075 55.985 56.100 -0.066 0.000 1.713 22 R CB -0.132 30.113 30.300 -0.093 0.000 1.367 22 R HN 0.421 nan 8.270 nan 0.000 0.489 23 G N -0.763 108.045 108.800 0.013 0.000 2.641 23 G HA2 0.371 4.331 3.960 -0.000 0.000 0.239 23 G HA3 0.371 4.331 3.960 -0.000 0.000 0.239 23 G C 0.408 175.346 174.900 0.064 0.000 1.402 23 G CA 0.124 45.243 45.100 0.031 0.000 1.046 23 G HN 0.463 nan 8.290 nan 0.000 0.565 24 A N -0.932 121.917 122.820 0.048 0.000 2.172 24 A HA 0.164 4.484 4.320 -0.000 0.000 0.216 24 A C 2.379 180.001 177.584 0.063 0.000 1.154 24 A CA 1.903 53.972 52.037 0.053 0.000 0.701 24 A CB -0.790 18.233 19.000 0.038 0.000 0.789 24 A HN 0.940 nan 8.150 nan 0.000 0.465 25 G N -1.086 107.751 108.800 0.062 0.000 2.422 25 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 25 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 25 G C 1.468 176.430 174.900 0.103 0.000 1.146 25 G CA 1.260 46.394 45.100 0.057 0.000 0.769 25 G HN 0.705 nan 8.290 nan 0.000 0.547 26 H N 0.690 119.760 119.070 0.000 0.000 2.456 26 H HA 0.124 4.680 4.556 -0.000 0.000 0.296 26 H C 2.477 177.817 175.328 0.019 0.000 1.079 26 H CA 1.062 57.112 56.048 0.003 0.000 1.322 26 H CB 0.024 29.783 29.762 -0.005 0.000 1.388 26 H HN 0.271 nan 8.280 nan 0.000 0.538 27 R N -0.951 119.556 120.500 0.012 0.000 2.280 27 R HA 0.134 4.474 4.340 -0.000 0.000 0.195 27 R C 0.725 177.042 176.300 0.029 0.000 0.935 27 R CA 0.566 56.643 56.100 -0.038 0.000 1.033 27 R CB 0.508 30.806 30.300 -0.003 0.000 0.964 27 R HN 0.459 nan 8.270 nan 0.000 0.489 28 G N 0.899 109.744 108.800 0.075 0.000 2.212 28 G HA2 -0.148 3.811 3.960 -0.000 0.000 0.255 28 G HA3 -0.148 3.811 3.960 -0.000 0.000 0.255 28 G C 0.267 175.304 174.900 0.229 0.000 1.062 28 G CA 0.058 45.260 45.100 0.170 0.000 0.815 28 G HN 0.717 nan 8.290 nan 0.000 0.497 29 G N -1.726 107.146 108.800 0.121 0.000 2.587 29 G HA2 0.303 4.263 3.960 -0.000 0.000 0.686 29 G HA3 0.303 4.263 3.960 -0.000 0.000 0.686 29 G C -0.422 174.517 174.900 0.066 0.000 1.236 29 G CA 0.110 45.272 45.100 0.103 0.000 0.820 29 G HN 1.040 nan 8.290 nan 0.000 0.645 30 R N 0.814 121.344 120.500 0.049 0.000 2.389 30 R HA 0.565 4.905 4.340 -0.000 0.000 0.295 30 R C 1.623 177.943 176.300 0.033 0.000 1.075 30 R CA 2.195 58.316 56.100 0.036 0.000 1.005 30 R CB 0.599 30.916 30.300 0.029 0.000 0.987 30 R HN 2.504 nan 8.270 nan 0.000 0.452 31 G N 2.943 111.760 108.800 0.029 0.000 2.611 31 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.301 31 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.301 31 G C 0.247 175.171 174.900 0.040 0.000 1.233 31 G CA 0.389 45.507 45.100 0.029 0.000 0.993 31 G HN 0.663 nan 8.290 nan 0.000 0.553 32 D N 2.420 122.849 120.400 0.049 0.000 2.338 32 D HA 0.425 5.065 4.640 -0.000 0.000 0.239 32 D C 1.622 177.931 176.300 0.015 0.000 1.095 32 D CA 1.008 55.054 54.000 0.077 0.000 0.888 32 D CB -0.624 40.238 40.800 0.104 0.000 0.899 32 D HN 0.875 nan 8.370 nan 0.000 0.525 33 A N -0.481 122.346 122.820 0.012 0.000 2.586 33 A HA 0.316 4.636 4.320 -0.000 0.000 0.231 33 A C 1.654 179.184 177.584 -0.090 0.000 1.055 33 A CA 0.852 52.891 52.037 0.004 0.000 0.756 33 A CB -0.070 18.965 19.000 0.059 0.000 0.988 33 A HN 0.412 nan 8.150 nan 0.000 0.509 34 G N 1.473 110.221 108.800 -0.088 0.000 2.180 34 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.263 34 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.263 34 G C 0.738 175.392 174.900 -0.411 0.000 0.989 34 G CA 1.199 46.120 45.100 -0.298 0.000 0.692 34 G HN 1.768 nan 8.290 nan 0.000 0.526 35 R N 0.674 120.960 120.500 -0.357 0.000 2.377 35 R HA 0.114 4.454 4.340 -0.000 0.000 0.207 35 R C 1.262 177.356 176.300 -0.343 0.000 1.075 35 R CA 1.799 57.533 56.100 -0.609 0.000 1.035 35 R CB -0.165 29.813 30.300 -0.536 0.000 0.857 35 R HN 0.482 nan 8.270 nan 0.000 0.475 36 D N -2.195 118.101 120.400 -0.173 0.000 2.538 36 D HA 0.125 4.765 4.640 -0.000 0.000 0.241 36 D C 0.314 176.598 176.300 -0.027 0.000 1.297 36 D CA -0.342 53.617 54.000 -0.069 0.000 0.804 36 D CB 0.335 41.099 40.800 -0.061 0.000 1.122 36 D HN 0.011 nan 8.370 nan 0.000 0.519 37 K N 0.438 120.834 120.400 -0.008 0.000 3.857 37 K HA 0.111 4.431 4.320 -0.000 0.000 0.259 37 K C 1.834 178.541 176.600 0.178 0.000 1.373 37 K CA 0.162 56.507 56.287 0.096 0.000 1.484 37 K CB -0.518 32.092 32.500 0.184 0.000 2.418 37 K HN 0.094 nan 8.250 nan 0.000 0.500 38 H N 1.240 120.352 119.070 0.070 0.000 2.495 38 H HA 0.152 4.708 4.556 -0.000 0.000 0.287 38 H C -0.103 175.249 175.328 0.040 0.000 1.033 38 H CA 0.823 56.916 56.048 0.076 0.000 1.307 38 H CB 0.188 29.979 29.762 0.048 0.000 1.401 38 H HN 0.317 nan 8.280 nan 0.000 0.555 39 E N 0.857 120.824 120.200 -0.389 0.000 2.989 39 E HA 0.108 4.458 4.350 -0.000 0.000 0.207 39 E C 0.312 176.704 176.600 -0.346 0.000 0.989 39 E CA -0.473 55.748 56.400 -0.298 0.000 1.186 39 E CB -0.024 29.484 29.700 -0.320 0.000 1.141 39 E HN 0.425 nan 8.360 nan 0.000 0.454 40 F N -0.075 119.676 119.950 -0.332 0.000 2.293 40 F HA -0.012 4.515 4.527 -0.000 0.000 0.300 40 F C 1.027 176.745 175.800 -0.138 0.000 1.086 40 F CA 0.252 58.065 58.000 -0.313 0.000 1.375 40 F CB -0.572 38.248 39.000 -0.300 0.000 1.045 40 F HN 0.003 nan 8.300 nan 0.000 0.516 41 H N 2.857 121.374 119.070 -0.922 0.000 3.167 41 H HA -0.053 4.503 4.556 -0.000 0.000 0.306 41 H C 0.332 175.621 175.328 -0.064 0.000 0.965 41 H CA 0.911 56.634 56.048 -0.541 0.000 1.408 41 H CB -0.554 28.881 29.762 -0.545 0.000 1.406 41 H HN 0.507 nan 8.280 nan 0.000 0.576 42 N N 1.770 120.543 118.700 0.122 0.000 2.756 42 N HA -0.210 4.530 4.740 -0.000 0.000 0.248 42 N C -1.161 174.384 175.510 0.060 0.000 1.062 42 N CA 0.170 53.270 53.050 0.082 0.000 0.696 42 N CB -1.049 37.451 38.487 0.023 0.000 0.946 42 N HN 0.621 nan 8.380 nan 0.000 0.548 43 H N 0.122 119.212 119.070 0.032 0.000 2.924 43 H HA 0.226 4.782 4.556 -0.000 0.000 0.333 43 H C -0.591 174.760 175.328 0.038 0.000 0.979 43 H CA -0.591 55.473 56.048 0.026 0.000 1.326 43 H CB 0.931 30.708 29.762 0.026 0.000 1.600 43 H HN 0.122 nan 8.280 nan 0.000 0.520 44 E N 5.233 125.487 120.200 0.089 0.000 2.529 44 E HA -0.002 4.348 4.350 -0.000 0.000 0.259 44 E C -1.867 174.786 176.600 0.089 0.000 0.966 44 E CA -1.213 55.229 56.400 0.070 0.000 0.937 44 E CB 0.293 30.014 29.700 0.034 0.000 0.923 44 E HN 0.436 nan 8.360 nan 0.000 0.468 45 P HA -0.107 nan 4.420 nan 0.000 0.267 45 P C -0.189 177.134 177.300 0.038 0.000 1.195 45 P CA 0.409 63.540 63.100 0.051 0.000 0.773 45 P CB 0.571 32.290 31.700 0.032 0.000 0.837 46 L N 0.889 122.126 121.223 0.024 0.000 2.452 46 L HA 0.561 4.901 4.340 -0.000 0.000 0.267 46 L C 1.254 178.131 176.870 0.012 0.000 1.188 46 L CA 0.495 55.345 54.840 0.017 0.000 0.821 46 L CB -0.188 41.873 42.059 0.004 0.000 1.102 46 L HN 0.810 nan 8.230 nan 0.000 0.470 47 G N 1.272 110.080 108.800 0.014 0.000 2.335 47 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.592 47 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.592 47 G C -1.546 173.364 174.900 0.017 0.000 1.442 47 G CA -0.989 44.118 45.100 0.012 0.000 0.976 47 G HN 0.451 nan 8.290 nan 0.000 0.652 48 K N -0.032 120.378 120.400 0.018 0.000 2.143 48 K HA 0.696 5.016 4.320 -0.000 0.000 0.272 48 K C -0.268 176.350 176.600 0.029 0.000 1.001 48 K CA -0.558 55.744 56.287 0.024 0.000 0.915 48 K CB 1.834 34.349 32.500 0.025 0.000 1.047 48 K HN 0.525 nan 8.250 nan 0.000 0.458 49 S N 1.531 117.254 115.700 0.039 0.000 2.733 49 S HA 0.586 5.056 4.470 -0.000 0.000 0.294 49 S C -0.144 174.501 174.600 0.075 0.000 1.149 49 S CA 0.274 58.503 58.200 0.047 0.000 1.034 49 S CB 0.685 63.908 63.200 0.038 0.000 1.015 49 S HN 0.957 nan 8.310 nan 0.000 0.486 50 G N 4.047 112.907 108.800 0.100 0.000 2.697 50 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.240 50 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.240 50 G C -0.435 174.637 174.900 0.286 0.000 1.346 50 G CA 0.267 45.485 45.100 0.196 0.000 0.887 50 G HN 1.757 nan 8.290 nan 0.000 0.569 51 F N -2.135 117.815 119.950 0.001 0.000 2.790 51 F HA 0.938 5.465 4.527 -0.000 0.000 0.337 51 F C -0.306 175.494 175.800 0.001 0.000 1.163 51 F CA -1.460 56.541 58.000 0.001 0.000 0.997 51 F CB 1.592 40.593 39.000 0.002 0.000 1.437 51 F HN 0.605 nan 8.300 nan 0.000 0.512 52 K N 0.819 121.010 120.400 -0.347 0.000 2.477 52 K HA 0.494 4.813 4.320 -0.000 0.000 0.255 52 K C -1.427 174.927 176.600 -0.409 0.000 0.952 52 K CA -1.073 54.947 56.287 -0.446 0.000 0.826 52 K CB 3.034 35.425 32.500 -0.180 0.000 1.331 52 K HN 0.599 nan 8.250 nan 0.000 0.437 53 R N 1.926 122.205 120.500 -0.368 0.000 2.428 53 R HA 0.305 4.645 4.340 -0.000 0.000 0.294 53 R C -2.292 173.948 176.300 -0.099 0.000 1.000 53 R CA -1.955 54.031 56.100 -0.190 0.000 0.960 53 R CB 0.626 30.827 30.300 -0.166 0.000 1.076 53 R HN 0.386 nan 8.270 nan 0.000 0.475 54 P HA -0.114 nan 4.420 nan 0.000 0.261 54 P C -0.146 177.132 177.300 -0.036 0.000 1.183 54 P CA 0.440 63.523 63.100 -0.029 0.000 0.761 54 P CB 0.664 32.359 31.700 -0.008 0.000 0.785 55 Q N 3.316 123.094 119.800 -0.038 0.000 2.103 55 Q HA -0.243 4.096 4.340 -0.000 0.000 0.213 55 Q C 1.670 177.652 176.000 -0.030 0.000 1.008 55 Q CA 2.348 58.128 55.803 -0.038 0.000 0.879 55 Q CB -0.493 28.226 28.738 -0.032 0.000 0.946 55 Q HN 0.630 nan 8.270 nan 0.000 0.413 56 K N 0.195 120.583 120.400 -0.020 0.000 2.616 56 K HA 0.006 4.326 4.320 -0.000 0.000 0.192 56 K C 0.720 177.314 176.600 -0.011 0.000 1.031 56 K CA 0.667 56.945 56.287 -0.015 0.000 1.004 56 K CB 0.332 32.827 32.500 -0.009 0.000 0.810 56 K HN 0.014 nan 8.250 nan 0.000 0.497 57 V N 0.932 120.837 119.914 -0.014 0.000 3.276 57 V HA 0.077 4.197 4.120 -0.000 0.000 0.319 57 V C -0.112 175.975 176.094 -0.012 0.000 1.427 57 V CA -0.284 62.012 62.300 -0.007 0.000 1.102 57 V CB -0.182 31.640 31.823 -0.002 0.000 1.020 57 V HN 0.303 nan 8.190 nan 0.000 0.456 58 Q N 0.690 120.476 119.800 -0.024 0.000 2.282 58 Q HA 0.556 4.896 4.340 -0.000 0.000 0.260 58 Q C -0.726 175.254 176.000 -0.033 0.000 0.964 58 Q CA -0.299 55.485 55.803 -0.032 0.000 0.880 58 Q CB 2.379 31.087 28.738 -0.050 0.000 1.286 58 Q HN 0.461 nan 8.270 nan 0.000 0.445 59 E N 1.522 121.701 120.200 -0.035 0.000 2.179 59 E HA 0.171 4.521 4.350 -0.000 0.000 0.275 59 E C -1.038 175.483 176.600 -0.132 0.000 0.945 59 E CA -0.407 55.956 56.400 -0.062 0.000 0.792 59 E CB 1.587 31.283 29.700 -0.006 0.000 1.125 59 E HN 0.397 nan 8.360 nan 0.000 0.397 60 E N 2.510 122.599 120.200 -0.185 0.000 2.101 60 E HA 0.411 4.761 4.350 -0.000 0.000 0.260 60 E C -1.376 175.009 176.600 -0.359 0.000 0.897 60 E CA -0.712 55.562 56.400 -0.210 0.000 0.744 60 E CB 0.830 30.445 29.700 -0.140 0.000 1.140 60 E HN 0.546 nan 8.360 nan 0.000 0.419 61 A N 3.555 126.102 122.820 -0.455 0.000 2.362 61 A HA 0.574 4.894 4.320 -0.000 0.000 0.276 61 A C 0.135 177.542 177.584 -0.296 0.000 1.153 61 A CA -0.114 51.541 52.037 -0.636 0.000 0.813 61 A CB 0.733 19.368 19.000 -0.608 0.000 1.081 61 A HN 0.699 nan 8.150 nan 0.000 0.507 62 A N 3.296 125.975 122.820 -0.234 0.000 2.354 62 A HA 0.589 4.909 4.320 -0.000 0.000 0.281 62 A C 0.764 178.302 177.584 -0.078 0.000 1.174 62 A CA 0.358 52.324 52.037 -0.119 0.000 0.828 62 A CB -0.321 18.627 19.000 -0.086 0.000 1.099 62 A HN 1.384 nan 8.150 nan 0.000 0.516 63 T N 0.171 114.688 114.554 -0.061 0.000 2.942 63 T HA 0.783 5.133 4.350 -0.000 0.000 0.289 63 T C -0.345 174.334 174.700 -0.035 0.000 1.044 63 T CA -0.706 61.370 62.100 -0.041 0.000 1.023 63 T CB 1.346 70.196 68.868 -0.030 0.000 1.123 63 T HN 1.039 nan 8.240 nan 0.000 0.512 64 I N 0.219 120.772 120.570 -0.029 0.000 2.785 64 I HA 0.335 4.505 4.170 -0.000 0.000 0.293 64 I C -1.852 174.261 176.117 -0.008 0.000 1.446 64 I CA -0.754 60.533 61.300 -0.021 0.000 1.028 64 I CB 2.145 40.130 38.000 -0.026 0.000 1.349 64 I HN 0.676 nan 8.210 nan 0.000 0.438 65 D N 5.830 126.232 120.400 0.002 0.000 2.210 65 D HA 0.212 4.852 4.640 -0.000 0.000 0.249 65 D C 1.366 177.682 176.300 0.025 0.000 1.062 65 D CA -0.159 53.851 54.000 0.016 0.000 0.891 65 D CB 2.456 43.264 40.800 0.015 0.000 1.186 65 D HN 0.479 nan 8.370 nan 0.000 0.432 66 V N 2.248 122.188 119.914 0.044 0.000 2.370 66 V HA -0.309 3.811 4.120 -0.000 0.000 0.252 66 V C 2.298 178.419 176.094 0.044 0.000 1.068 66 V CA 1.918 64.252 62.300 0.057 0.000 1.061 66 V CB -0.727 31.141 31.823 0.074 0.000 0.656 66 V HN 0.636 nan 8.190 nan 0.000 0.455 67 R N 0.802 121.323 120.500 0.035 0.000 2.119 67 R HA -0.299 4.041 4.340 -0.000 0.000 0.246 67 R C 2.461 178.774 176.300 0.021 0.000 1.146 67 R CA 2.466 58.583 56.100 0.029 0.000 0.962 67 R CB -0.499 29.813 30.300 0.020 0.000 0.863 67 R HN 0.813 nan 8.270 nan 0.000 0.442 68 E N 0.277 120.485 120.200 0.012 0.000 2.047 68 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 68 E C 2.084 178.680 176.600 -0.007 0.000 0.987 68 E CA 1.525 57.925 56.400 0.000 0.000 0.799 68 E CB -0.107 29.590 29.700 -0.005 0.000 0.752 68 E HN 0.470 nan 8.360 nan 0.000 0.449 69 I N 1.074 121.642 120.570 -0.002 0.000 2.076 69 I HA -0.292 3.878 4.170 -0.000 0.000 0.237 69 I C 2.358 178.456 176.117 -0.032 0.000 1.059 69 I CA 1.789 63.078 61.300 -0.018 0.000 1.317 69 I CB -0.531 37.473 38.000 0.007 0.000 1.037 69 I HN 0.151 nan 8.210 nan 0.000 0.398 70 D N 0.827 121.240 120.400 0.022 0.000 2.149 70 D HA -0.237 4.403 4.640 -0.000 0.000 0.194 70 D C 2.038 178.377 176.300 0.066 0.000 1.001 70 D CA 1.499 55.551 54.000 0.088 0.000 0.849 70 D CB -0.008 40.878 40.800 0.144 0.000 0.939 70 D HN 0.355 nan 8.370 nan 0.000 0.449 71 E N -0.807 119.413 120.200 0.033 0.000 2.409 71 E HA -0.074 4.276 4.350 -0.000 0.000 0.198 71 E C 0.405 176.990 176.600 -0.025 0.000 1.024 71 E CA 0.506 56.920 56.400 0.022 0.000 0.861 71 E CB 0.066 29.773 29.700 0.012 0.000 0.788 71 E HN 0.381 nan 8.360 nan 0.000 0.521 72 N N 0.227 118.883 118.700 -0.073 0.000 2.365 72 N HA 0.014 4.754 4.740 -0.000 0.000 0.257 72 N C 1.335 176.718 175.510 -0.211 0.000 1.287 72 N CA 0.200 53.183 53.050 -0.111 0.000 0.882 72 N CB 1.269 39.710 38.487 -0.078 0.000 1.250 72 N HN 0.024 nan 8.380 nan 0.000 0.507 73 V N -0.983 118.721 119.914 -0.350 0.000 2.358 73 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 73 V C 2.563 178.252 176.094 -0.675 0.000 1.047 73 V CA 2.203 64.111 62.300 -0.653 0.000 1.035 73 V CB -1.525 29.616 31.823 -1.138 0.000 0.658 73 V HN 0.296 nan 8.190 nan 0.000 0.452 74 T N -0.497 113.774 114.554 -0.471 0.000 2.857 74 T HA -0.013 4.337 4.350 -0.000 0.000 0.266 74 T C 1.931 176.543 174.700 -0.147 0.000 1.048 74 T CA 1.645 63.595 62.100 -0.250 0.000 1.139 74 T CB -0.725 68.079 68.868 -0.106 0.000 0.874 74 T HN 0.476 nan 8.240 nan 0.000 0.455 75 L N 0.190 121.332 121.223 -0.135 0.000 2.275 75 L HA 0.210 4.550 4.340 -0.000 0.000 0.215 75 L C 1.567 178.385 176.870 -0.086 0.000 1.119 75 L CA 0.700 55.490 54.840 -0.084 0.000 0.790 75 L CB -0.675 41.343 42.059 -0.069 0.000 0.919 75 L HN 0.263 nan 8.230 nan 0.000 0.443 76 L N 0.771 121.916 121.223 -0.131 0.000 2.934 76 L HA 0.181 4.521 4.340 -0.000 0.000 0.233 76 L C 1.868 178.689 176.870 -0.082 0.000 1.358 76 L CA -0.485 54.291 54.840 -0.107 0.000 1.233 76 L CB 0.089 42.065 42.059 -0.138 0.000 1.594 76 L HN 0.106 nan 8.230 nan 0.000 0.439 77 A N 0.781 123.573 122.820 -0.048 0.000 2.019 77 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 77 A C 1.982 179.571 177.584 0.009 0.000 1.164 77 A CA 1.443 53.477 52.037 -0.006 0.000 0.644 77 A CB -0.120 18.881 19.000 0.002 0.000 0.805 77 A HN 0.539 nan 8.150 nan 0.000 0.449 78 A N -0.040 122.777 122.820 -0.004 0.000 2.543 78 A HA 0.382 4.702 4.320 -0.000 0.000 0.258 78 A C -0.493 177.095 177.584 0.007 0.000 1.391 78 A CA -0.027 52.013 52.037 0.004 0.000 1.066 78 A CB -0.287 18.711 19.000 -0.002 0.000 0.972 78 A HN 0.315 nan 8.150 nan 0.000 0.560 79 D N 0.389 120.800 120.400 0.018 0.000 2.764 79 D HA 0.163 4.803 4.640 -0.000 0.000 0.227 79 D C -1.478 174.867 176.300 0.075 0.000 1.347 79 D CA -0.416 53.601 54.000 0.030 0.000 0.953 79 D CB 1.066 41.868 40.800 0.003 0.000 1.476 79 D HN 0.142 nan 8.370 nan 0.000 0.585 80 D N 0.423 120.867 120.400 0.072 0.000 3.794 80 D HA -0.107 4.533 4.640 -0.000 0.000 0.141 80 D C -0.205 176.183 176.300 0.147 0.000 0.967 80 D CA 1.097 55.149 54.000 0.086 0.000 0.585 80 D CB 0.524 41.363 40.800 0.066 0.000 1.063 80 D HN -0.034 nan 8.370 nan 0.000 0.520 81 V N 2.217 122.191 119.914 0.099 0.000 2.289 81 V HA 0.592 4.712 4.120 -0.000 0.000 0.272 81 V C 0.730 176.786 176.094 -0.063 0.000 1.026 81 V CA -0.602 61.721 62.300 0.038 0.000 0.807 81 V CB 0.993 32.830 31.823 0.024 0.000 1.044 81 V HN 0.708 nan 8.190 nan 0.000 0.443 82 A N 4.042 126.817 122.820 -0.075 0.000 2.529 82 A HA 0.655 4.975 4.320 -0.000 0.000 0.269 82 A C 0.720 178.231 177.584 -0.122 0.000 1.509 82 A CA -0.357 51.638 52.037 -0.071 0.000 0.857 82 A CB 0.174 19.156 19.000 -0.030 0.000 1.531 82 A HN 0.909 nan 8.150 nan 0.000 0.541 90 R N 1.492 122.128 120.500 0.226 0.000 2.515 90 R HA 0.768 5.108 4.340 -0.000 0.000 0.291 90 R C -2.519 173.847 176.300 0.111 0.000 1.046 90 R CA -0.475 55.704 56.100 0.132 0.000 0.914 90 R CB 2.193 32.542 30.300 0.083 0.000 1.191 90 R HN 0.670 nan 8.270 nan 0.000 0.435 91 V N 3.701 123.671 119.914 0.093 0.000 2.760 91 V HA 0.324 4.444 4.120 -0.000 0.000 0.309 91 V C -1.230 174.903 176.094 0.066 0.000 1.077 91 V CA -0.748 61.591 62.300 0.065 0.000 0.910 91 V CB 2.065 33.911 31.823 0.038 0.000 1.008 91 V HN 0.800 nan 8.190 nan 0.000 0.424 92 D N 5.034 125.463 120.400 0.049 0.000 2.411 92 D HA 0.178 4.818 4.640 -0.000 0.000 0.225 92 D C 1.177 177.492 176.300 0.026 0.000 1.156 92 D CA 0.017 54.045 54.000 0.046 0.000 0.874 92 D CB 1.723 42.544 40.800 0.036 0.000 1.034 92 D HN 0.375 nan 8.370 nan 0.000 0.502 93 V N 5.629 125.557 119.914 0.023 0.000 2.277 93 V HA -0.354 3.766 4.120 -0.000 0.000 0.253 93 V C 2.559 178.644 176.094 -0.014 0.000 1.067 93 V CA 1.951 64.247 62.300 -0.007 0.000 1.047 93 V CB -0.568 31.226 31.823 -0.048 0.000 0.649 93 V HN 0.617 nan 8.190 nan 0.000 0.447 94 R N 0.234 120.727 120.500 -0.011 0.000 2.153 94 R HA -0.225 4.115 4.340 -0.000 0.000 0.252 94 R C 1.835 178.131 176.300 -0.006 0.000 1.158 94 R CA 2.006 58.102 56.100 -0.008 0.000 0.975 94 R CB -0.556 29.746 30.300 0.002 0.000 0.871 94 R HN 0.641 nan 8.270 nan 0.000 0.450 95 D N -0.484 119.915 120.400 -0.002 0.000 2.349 95 D HA -0.026 4.613 4.640 -0.000 0.000 0.224 95 D C 1.406 177.701 176.300 -0.009 0.000 1.029 95 D CA 0.635 54.633 54.000 -0.003 0.000 0.879 95 D CB 0.446 41.248 40.800 0.002 0.000 0.906 95 D HN 0.134 nan 8.370 nan 0.000 0.528 96 V N 0.201 120.107 119.914 -0.012 0.000 2.806 96 V HA -0.014 4.106 4.120 -0.000 0.000 0.239 96 V C 1.101 177.182 176.094 -0.021 0.000 1.113 96 V CA 0.206 62.495 62.300 -0.018 0.000 1.137 96 V CB 0.441 32.253 31.823 -0.019 0.000 0.865 96 V HN -0.090 nan 8.190 nan 0.000 0.482 97 V N 2.666 122.566 119.914 -0.023 0.000 2.493 97 V HA 0.011 4.130 4.120 -0.000 0.000 0.292 97 V C 0.546 176.625 176.094 -0.025 0.000 1.016 97 V CA 0.124 62.408 62.300 -0.026 0.000 1.097 97 V CB -0.382 31.422 31.823 -0.032 0.000 0.947 97 V HN 0.510 nan 8.190 nan 0.000 0.479 98 E N 3.597 123.782 120.200 -0.025 0.000 2.392 98 E HA 0.244 4.594 4.350 -0.000 0.000 0.256 98 E C 0.381 176.964 176.600 -0.028 0.000 1.145 98 E CA -0.268 56.118 56.400 -0.024 0.000 0.929 98 E CB 0.249 29.936 29.700 -0.022 0.000 0.998 98 E HN 0.795 nan 8.360 nan 0.000 0.442 99 E N -1.107 119.077 120.200 -0.027 0.000 2.476 99 E HA -0.269 4.081 4.350 -0.000 0.000 0.251 99 E C -0.201 176.376 176.600 -0.038 0.000 1.130 99 E CA 0.498 56.879 56.400 -0.033 0.000 0.736 99 E CB -1.625 28.052 29.700 -0.037 0.000 1.298 99 E HN 0.493 nan 8.360 nan 0.000 0.400 100 A N -0.264 122.537 122.820 -0.031 0.000 2.503 100 A HA 0.120 4.440 4.320 -0.000 0.000 0.263 100 A C 1.146 178.717 177.584 -0.023 0.000 1.258 100 A CA -0.031 51.987 52.037 -0.031 0.000 0.936 100 A CB 0.418 19.403 19.000 -0.025 0.000 1.070 100 A HN 0.211 nan 8.150 nan 0.000 0.522 101 D N 0.843 121.230 120.400 -0.022 0.000 2.320 101 D HA -0.084 4.556 4.640 -0.000 0.000 0.228 101 D C 0.472 176.760 176.300 -0.020 0.000 0.978 101 D CA 1.102 55.092 54.000 -0.016 0.000 0.905 101 D CB -0.403 40.389 40.800 -0.014 0.000 1.051 101 D HN 0.591 nan 8.370 nan 0.000 0.471 102 D N 1.131 121.515 120.400 -0.026 0.000 2.323 102 D HA 0.156 4.796 4.640 -0.000 0.000 0.239 102 D C 0.147 176.419 176.300 -0.046 0.000 1.129 102 D CA -0.098 53.884 54.000 -0.030 0.000 0.865 102 D CB -0.021 40.762 40.800 -0.029 0.000 0.913 102 D HN -0.039 nan 8.370 nan 0.000 0.517 103 A N 0.500 123.288 122.820 -0.054 0.000 2.301 103 A HA 0.148 4.468 4.320 -0.000 0.000 0.312 103 A C 0.920 178.452 177.584 -0.088 0.000 1.182 103 A CA -0.630 51.352 52.037 -0.092 0.000 0.826 103 A CB 1.102 20.041 19.000 -0.101 0.000 1.134 103 A HN -0.066 nan 8.150 nan 0.000 0.501 104 D N 0.124 120.440 120.400 -0.141 0.000 2.309 104 D HA -0.047 4.593 4.640 -0.000 0.000 0.212 104 D C -0.335 175.990 176.300 0.041 0.000 0.968 104 D CA 2.050 56.003 54.000 -0.079 0.000 0.882 104 D CB -0.022 40.707 40.800 -0.117 0.000 0.918 104 D HN 0.632 nan 8.370 nan 0.000 0.503 105 Y N -4.184 116.098 120.300 -0.030 0.000 2.879 105 Y HA 0.290 4.839 4.550 -0.000 0.000 0.385 105 Y C -1.854 174.013 175.900 -0.054 0.000 1.153 105 Y CA -1.430 56.648 58.100 -0.038 0.000 1.245 105 Y CB 0.369 38.809 38.460 -0.034 0.000 1.472 105 Y HN -0.333 nan 8.280 nan 0.000 0.490 106 V N 2.662 122.729 119.914 0.254 0.000 2.435 106 V HA 0.615 4.735 4.120 -0.000 0.000 0.290 106 V C -0.342 175.809 176.094 0.095 0.000 1.030 106 V CA -0.744 61.618 62.300 0.103 0.000 0.881 106 V CB 1.375 33.200 31.823 0.002 0.000 0.983 106 V HN 0.766 nan 8.190 nan 0.000 0.445 107 K N 3.395 123.818 120.400 0.037 0.000 2.378 107 K HA 0.712 5.032 4.320 -0.000 0.000 0.252 107 K C -1.587 174.933 176.600 -0.133 0.000 0.931 107 K CA -0.589 55.668 56.287 -0.051 0.000 0.794 107 K CB 2.292 34.862 32.500 0.117 0.000 1.181 107 K HN 0.461 nan 8.250 nan 0.000 0.425 108 V N 5.702 125.454 119.914 -0.270 0.000 2.407 108 V HA 0.332 4.452 4.120 -0.000 0.000 0.278 108 V C 0.019 176.103 176.094 -0.017 0.000 1.037 108 V CA -0.733 61.474 62.300 -0.156 0.000 0.900 108 V CB 0.975 32.673 31.823 -0.208 0.000 0.983 108 V HN 0.684 nan 8.190 nan 0.000 0.459 109 L N 3.514 124.745 121.223 0.014 0.000 2.360 109 L HA 0.656 4.995 4.340 -0.000 0.000 0.271 109 L C 1.024 177.930 176.870 0.059 0.000 1.057 109 L CA -0.449 54.415 54.840 0.040 0.000 0.803 109 L CB 1.376 43.449 42.059 0.023 0.000 1.207 109 L HN 0.746 nan 8.230 nan 0.000 0.445 110 G N 1.350 110.188 108.800 0.063 0.000 3.964 110 G HA2 0.543 4.502 3.960 -0.000 0.000 0.289 110 G HA3 0.543 4.502 3.960 -0.000 0.000 0.289 110 G C -0.299 174.626 174.900 0.042 0.000 1.176 110 G CA -0.095 45.042 45.100 0.061 0.000 1.553 110 G HN 0.622 nan 8.290 nan 0.000 0.588 111 A N 0.819 123.661 122.820 0.036 0.000 2.318 111 A HA 0.983 5.303 4.320 -0.000 0.000 0.317 111 A C 0.664 178.263 177.584 0.025 0.000 1.159 111 A CA 0.131 52.183 52.037 0.026 0.000 0.799 111 A CB 1.028 20.040 19.000 0.020 0.000 1.194 111 A HN 2.084 nan 8.150 nan 0.000 0.479 112 G N 1.397 110.210 108.800 0.021 0.000 2.549 112 G HA2 0.034 3.994 3.960 -0.000 0.000 0.404 112 G HA3 0.034 3.994 3.960 -0.000 0.000 0.404 112 G C -0.555 174.358 174.900 0.021 0.000 1.292 112 G CA -0.289 44.823 45.100 0.019 0.000 0.935 112 G HN 0.974 nan 8.290 nan 0.000 0.512 113 Q N -1.700 118.110 119.800 0.018 0.000 2.169 113 Q HA 0.712 5.052 4.340 -0.000 0.000 0.234 113 Q C -0.353 175.661 176.000 0.024 0.000 0.980 113 Q CA -0.807 55.005 55.803 0.014 0.000 0.941 113 Q CB 2.213 30.951 28.738 0.001 0.000 1.199 113 Q HN 0.765 nan 8.270 nan 0.000 0.496 114 V N 1.432 121.356 119.914 0.018 0.000 2.445 114 V HA 0.317 4.437 4.120 -0.000 0.000 0.283 114 V C -0.532 175.555 176.094 -0.012 0.000 1.014 114 V CA -0.611 61.711 62.300 0.037 0.000 0.852 114 V CB 1.095 32.952 31.823 0.056 0.000 1.021 114 V HN 0.668 nan 8.190 nan 0.000 0.435 115 R N 3.107 123.551 120.500 -0.094 0.000 2.893 115 R HA 0.455 4.795 4.340 -0.000 0.000 0.317 115 R C -0.265 175.672 176.300 -0.606 0.000 1.239 115 R CA -0.171 55.752 56.100 -0.295 0.000 1.128 115 R CB 0.065 30.159 30.300 -0.345 0.000 1.377 115 R HN 0.705 nan 8.270 nan 0.000 0.583 116 H N 0.021 119.141 119.070 0.084 0.000 3.014 116 H HA 0.088 4.644 4.556 -0.000 0.000 0.337 116 H C -0.861 174.537 175.328 0.117 0.000 1.320 116 H CA -1.007 55.124 56.048 0.138 0.000 1.128 116 H CB 1.379 31.271 29.762 0.218 0.000 1.862 116 H HN 0.216 nan 8.280 nan 0.000 0.536 117 E N 2.290 122.645 120.200 0.260 0.000 1.963 117 E HA 0.421 4.771 4.350 -0.000 0.000 0.274 117 E C -0.491 176.221 176.600 0.187 0.000 1.061 117 E CA -0.331 56.158 56.400 0.148 0.000 0.847 117 E CB 0.630 30.373 29.700 0.071 0.000 1.083 117 E HN 0.200 nan 8.360 nan 0.000 0.402 118 L N 2.690 124.015 121.223 0.171 0.000 2.322 118 L HA 0.384 4.724 4.340 -0.000 0.000 0.279 118 L C -0.025 176.910 176.870 0.108 0.000 1.036 118 L CA -0.767 54.174 54.840 0.169 0.000 0.807 118 L CB 1.852 44.007 42.059 0.160 0.000 1.226 118 L HN 0.465 nan 8.230 nan 0.000 0.433 119 T N 4.234 118.854 114.554 0.109 0.000 3.053 119 T HA 0.490 4.840 4.350 -0.000 0.000 0.363 119 T C -0.135 174.625 174.700 0.100 0.000 1.239 119 T CA -0.393 61.752 62.100 0.076 0.000 1.071 119 T CB -0.006 68.898 68.868 0.060 0.000 1.089 119 T HN 0.237 nan 8.240 nan 0.000 0.527 120 L N 3.334 124.631 121.223 0.124 0.000 2.334 120 L HA 0.623 4.963 4.340 -0.000 0.000 0.277 120 L C -0.042 176.991 176.870 0.273 0.000 1.075 120 L CA -0.827 54.136 54.840 0.205 0.000 0.804 120 L CB 1.180 43.430 42.059 0.319 0.000 1.174 120 L HN 0.450 nan 8.230 nan 0.000 0.438 121 I N 2.748 123.463 120.570 0.242 0.000 2.439 121 I HA 0.644 4.813 4.170 -0.000 0.000 0.283 121 I C -0.202 176.013 176.117 0.163 0.000 1.023 121 I CA -0.131 61.313 61.300 0.241 0.000 1.100 121 I CB 1.612 39.688 38.000 0.127 0.000 1.238 121 I HN 0.734 nan 8.210 nan 0.000 0.445 122 A N 4.430 127.348 122.820 0.164 0.000 2.564 122 A HA 0.512 4.831 4.320 -0.000 0.000 0.288 122 A C 0.009 177.524 177.584 -0.114 0.000 1.164 122 A CA -0.560 51.377 52.037 -0.167 0.000 0.712 122 A CB 1.322 19.942 19.000 -0.634 0.000 1.303 122 A HN 0.619 nan 8.150 nan 0.000 0.418 123 D N -0.289 120.022 120.400 -0.148 0.000 2.277 123 D HA 0.094 4.734 4.640 -0.000 0.000 0.208 123 D C -0.479 175.720 176.300 -0.169 0.000 0.962 123 D CA 1.623 55.558 54.000 -0.110 0.000 0.865 123 D CB 0.368 41.117 40.800 -0.085 0.000 0.939 123 D HN 0.566 nan 8.370 nan 0.000 0.510 124 D N -1.801 118.421 120.400 -0.296 0.000 2.706 124 D HA 0.305 4.945 4.640 -0.000 0.000 0.227 124 D C -1.679 174.378 176.300 -0.405 0.000 1.233 124 D CA -0.544 53.339 54.000 -0.195 0.000 0.768 124 D CB 1.134 41.827 40.800 -0.178 0.000 1.490 124 D HN -0.309 nan 8.370 nan 0.000 0.458 125 F N 0.328 120.278 119.950 0.000 0.000 2.640 125 F HA 0.631 5.158 4.527 -0.000 0.000 0.324 125 F C 0.550 176.358 175.800 0.014 0.000 1.077 125 F CA -0.794 57.215 58.000 0.015 0.000 0.965 125 F CB 1.716 40.723 39.000 0.011 0.000 1.351 125 F HN 0.250 nan 8.300 nan 0.000 0.487 126 S N -1.030 114.803 115.700 0.222 0.000 2.722 126 S HA 0.317 4.786 4.470 -0.000 0.000 0.292 126 S C 0.804 175.471 174.600 0.111 0.000 1.135 126 S CA -0.614 57.663 58.200 0.128 0.000 1.003 126 S CB 1.710 64.964 63.200 0.090 0.000 1.067 126 S HN 0.810 nan 8.310 nan 0.000 0.546 127 E N 1.159 121.401 120.200 0.070 0.000 2.085 127 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 127 E C 1.929 178.555 176.600 0.043 0.000 0.994 127 E CA 1.413 57.841 56.400 0.046 0.000 0.801 127 E CB -0.903 28.817 29.700 0.032 0.000 0.743 127 E HN 0.897 nan 8.360 nan 0.000 0.453 128 G N 0.374 109.204 108.800 0.049 0.000 2.422 128 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 128 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 128 G C 1.601 176.536 174.900 0.057 0.000 1.140 128 G CA 0.774 45.901 45.100 0.045 0.000 0.775 128 G HN 0.401 nan 8.290 nan 0.000 0.545 129 A N 0.684 123.558 122.820 0.090 0.000 1.930 129 A HA 0.081 4.401 4.320 -0.000 0.000 0.217 129 A C 2.403 180.042 177.584 0.091 0.000 1.175 129 A CA 1.577 53.688 52.037 0.125 0.000 0.627 129 A CB -0.318 18.813 19.000 0.218 0.000 0.815 129 A HN 0.333 nan 8.150 nan 0.000 0.443 130 R N -0.262 120.268 120.500 0.050 0.000 2.075 130 R HA -0.107 4.233 4.340 -0.000 0.000 0.230 130 R C 2.230 178.516 176.300 -0.022 0.000 1.140 130 R CA 1.718 57.792 56.100 -0.042 0.000 0.928 130 R CB -0.446 29.814 30.300 -0.068 0.000 0.834 130 R HN 0.657 nan 8.270 nan 0.000 0.429 131 E N 0.608 120.805 120.200 -0.005 0.000 2.086 131 E HA -0.305 4.045 4.350 -0.000 0.000 0.205 131 E C 1.987 178.590 176.600 0.005 0.000 1.027 131 E CA 1.788 58.187 56.400 -0.002 0.000 0.830 131 E CB -0.107 29.596 29.700 0.006 0.000 0.751 131 E HN 0.286 nan 8.360 nan 0.000 0.456 132 K N 0.338 120.749 120.400 0.018 0.000 2.009 132 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 132 K C 2.289 178.903 176.600 0.024 0.000 1.049 132 K CA 1.512 57.812 56.287 0.023 0.000 0.929 132 K CB -0.304 32.216 32.500 0.035 0.000 0.714 132 K HN -0.003 nan 8.250 nan 0.000 0.440 133 V N 1.997 121.928 119.914 0.028 0.000 2.255 133 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 133 V C 2.103 178.203 176.094 0.010 0.000 1.051 133 V CA 1.910 64.227 62.300 0.028 0.000 1.018 133 V CB -0.497 31.340 31.823 0.022 0.000 0.641 133 V HN 0.369 nan 8.190 nan 0.000 0.445 134 E N 0.449 120.640 120.200 -0.014 0.000 2.031 134 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 134 E C 2.310 178.907 176.600 -0.006 0.000 0.994 134 E CA 1.264 57.653 56.400 -0.019 0.000 0.800 134 E CB -0.684 28.996 29.700 -0.034 0.000 0.752 134 E HN 0.622 nan 8.360 nan 0.000 0.447 135 G N 0.959 109.757 108.800 -0.004 0.000 2.549 135 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.222 135 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.222 135 G C 1.146 176.048 174.900 0.004 0.000 1.100 135 G CA 0.829 45.929 45.100 -0.000 0.000 0.739 135 G HN 0.323 nan 8.290 nan 0.000 0.577 136 A N -0.201 122.626 122.820 0.010 0.000 2.708 136 A HA 0.578 4.898 4.320 -0.000 0.000 0.293 136 A C 1.419 179.016 177.584 0.022 0.000 1.303 136 A CA 0.691 52.737 52.037 0.015 0.000 0.949 136 A CB -0.537 18.478 19.000 0.025 0.000 1.121 136 A HN 1.549 nan 8.150 nan 0.000 0.542 137 G N -0.703 108.104 108.800 0.012 0.000 2.351 137 G HA2 0.167 4.127 3.960 -0.000 0.000 0.297 137 G HA3 0.167 4.127 3.960 -0.000 0.000 0.297 137 G C 0.422 175.333 174.900 0.019 0.000 1.054 137 G CA 0.428 45.534 45.100 0.011 0.000 1.123 137 G HN 1.536 nan 8.290 nan 0.000 0.512 138 G N -1.095 107.712 108.800 0.013 0.000 2.733 138 G HA2 0.999 4.958 3.960 -0.000 0.000 0.288 138 G HA3 0.999 4.958 3.960 -0.000 0.000 0.288 138 G C -0.326 174.567 174.900 -0.012 0.000 1.373 138 G CA 0.320 45.429 45.100 0.016 0.000 0.895 138 G HN 1.661 nan 8.290 nan 0.000 0.479 139 S N -1.486 114.204 115.700 -0.017 0.000 2.536 139 S HA 0.712 5.182 4.470 -0.000 0.000 0.287 139 S C -1.298 173.246 174.600 -0.093 0.000 1.101 139 S CA -0.772 57.397 58.200 -0.053 0.000 0.950 139 S CB 2.062 65.242 63.200 -0.034 0.000 1.056 139 S HN 0.716 nan 8.310 nan 0.000 0.481 140 V N 2.189 121.985 119.914 -0.197 0.000 2.409 140 V HA 0.452 4.572 4.120 -0.000 0.000 0.291 140 V C -0.570 175.331 176.094 -0.321 0.000 1.020 140 V CA -0.390 61.662 62.300 -0.413 0.000 0.848 140 V CB 1.402 32.741 31.823 -0.807 0.000 0.990 140 V HN 0.991 nan 8.190 nan 0.000 0.430 141 E N 4.282 124.399 120.200 -0.139 0.000 2.145 141 E HA 0.382 4.732 4.350 -0.000 0.000 0.270 141 E C -1.106 175.585 176.600 0.152 0.000 0.906 141 E CA -0.873 55.525 56.400 -0.003 0.000 0.761 141 E CB 2.295 32.019 29.700 0.041 0.000 1.116 141 E HN 0.382 nan 8.360 nan 0.000 0.408 142 L N 3.386 124.681 121.223 0.119 0.000 2.319 142 L HA 0.194 4.534 4.340 -0.000 0.000 0.280 142 L C 0.093 177.031 176.870 0.114 0.000 1.099 142 L CA 0.313 55.274 54.840 0.202 0.000 0.828 142 L CB 0.982 43.118 42.059 0.128 0.000 1.150 142 L HN 0.486 nan 8.230 nan 0.000 0.442 143 T N 3.077 117.694 114.554 0.104 0.000 2.667 143 T HA 0.027 4.377 4.350 -0.000 0.000 0.305 143 T C 0.971 175.690 174.700 0.031 0.000 1.022 143 T CA -0.234 61.899 62.100 0.055 0.000 0.995 143 T CB 0.308 69.197 68.868 0.036 0.000 1.026 143 T HN 0.594 nan 8.240 nan 0.000 0.527 144 D N -0.007 120.406 120.400 0.021 0.000 2.117 144 D HA -0.080 4.560 4.640 -0.000 0.000 0.197 144 D C 2.139 178.441 176.300 0.003 0.000 0.987 144 D CA 0.732 54.739 54.000 0.012 0.000 0.829 144 D CB -0.087 40.720 40.800 0.011 0.000 0.961 144 D HN 0.334 nan 8.370 nan 0.000 0.460 145 L N 1.149 122.372 121.223 0.000 0.000 2.083 145 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 145 L C 2.317 179.162 176.870 -0.041 0.000 1.083 145 L CA 1.617 56.449 54.840 -0.014 0.000 0.752 145 L CB -0.483 41.572 42.059 -0.006 0.000 0.899 145 L HN -0.003 nan 8.230 nan 0.000 0.433 146 G N -0.662 108.119 108.800 -0.032 0.000 2.527 146 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 146 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 146 G C 0.812 175.696 174.900 -0.026 0.000 1.117 146 G CA 0.277 45.353 45.100 -0.040 0.000 0.759 146 G HN 0.571 nan 8.290 nan 0.000 0.556 147 E N 0.500 120.691 120.200 -0.015 0.000 2.705 147 E HA 0.095 4.445 4.350 -0.000 0.000 0.272 147 E C 0.606 177.195 176.600 -0.020 0.000 1.528 147 E CA -0.025 56.369 56.400 -0.010 0.000 1.750 147 E CB 0.018 29.716 29.700 -0.003 0.000 1.439 147 E HN 0.594 nan 8.360 nan 0.000 0.449 148 E N 0.531 120.710 120.200 -0.035 0.000 2.526 148 E HA 0.070 4.420 4.350 -0.000 0.000 0.208 148 E C 0.117 176.699 176.600 -0.031 0.000 0.997 148 E CA -0.186 56.191 56.400 -0.038 0.000 0.961 148 E CB 0.570 30.230 29.700 -0.066 0.000 1.030 148 E HN 0.079 nan 8.360 nan 0.000 0.483 149 R N 2.384 122.869 120.500 -0.025 0.000 2.459 149 R HA 0.177 4.517 4.340 -0.000 0.000 0.301 149 R C -0.052 176.244 176.300 -0.008 0.000 1.286 149 R CA 0.425 56.516 56.100 -0.015 0.000 1.046 149 R CB 0.026 30.322 30.300 -0.007 0.000 1.071 149 R HN 0.200 nan 8.270 nan 0.000 0.512 150 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 -0.002 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