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 3bog_1_B DATA FIRST_RESID 1 DATA SEQUENCE cKGADGAHGV XGcPGTAGAA GSVGGPGcDG GHGGNGGNGN PGcAGGVGGA DATA SEQUENCE GGASGGTGVG GRGGKGGSGT PKGADGAPGA P 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.076 174.090 -0.023 0.000 1.270 1 c CA 0.000 56.321 56.329 -0.014 0.000 1.963 1 c CB 0.000 42.502 42.510 -0.014 0.000 2.134 2 K N 1.279 121.660 120.400 -0.033 0.000 2.532 2 K HA 0.730 5.019 4.320 -0.052 0.000 0.265 2 K C -0.005 176.557 176.600 -0.062 0.000 0.948 2 K CA -0.046 56.208 56.287 -0.056 0.000 0.842 2 K CB 1.608 34.062 32.500 -0.076 0.000 1.392 2 K HN 1.723 nan 8.250 nan 0.000 0.436 3 G N 0.611 109.364 108.800 -0.078 0.000 2.614 3 G HA2 0.371 4.300 3.960 -0.052 0.000 0.239 3 G HA3 0.371 4.300 3.960 -0.052 0.000 0.239 3 G C -0.064 174.786 174.900 -0.084 0.000 1.240 3 G CA -0.280 44.776 45.100 -0.073 0.000 0.842 3 G HN 0.790 nan 8.290 nan 0.000 0.584 4 A N 1.401 124.184 122.820 -0.062 0.000 2.445 4 A HA 0.390 4.679 4.320 -0.052 0.000 0.242 4 A C 0.384 177.928 177.584 -0.067 0.000 1.075 4 A CA -0.330 51.673 52.037 -0.056 0.000 0.777 4 A CB 0.217 19.192 19.000 -0.042 0.000 1.013 4 A HN 0.652 nan 8.150 nan 0.000 0.493 5 D N 0.549 120.916 120.400 -0.056 0.000 2.344 5 D HA 0.420 5.029 4.640 -0.052 0.000 0.244 5 D C 0.739 177.006 176.300 -0.056 0.000 1.134 5 D CA 0.668 54.643 54.000 -0.040 0.000 0.930 5 D CB 0.824 41.629 40.800 0.007 0.000 1.175 5 D HN 0.674 nan 8.370 nan 0.000 0.437 6 G N -0.686 108.086 108.800 -0.046 0.000 2.476 6 G HA2 0.470 4.399 3.960 -0.052 0.000 0.269 6 G HA3 0.470 4.399 3.960 -0.052 0.000 0.269 6 G C -0.125 174.692 174.900 -0.138 0.000 1.195 6 G CA -0.434 44.630 45.100 -0.060 0.000 0.843 6 G HN 0.527 nan 8.290 nan 0.000 0.545 7 A N 1.752 124.500 122.820 -0.121 0.000 2.498 7 A HA 0.345 4.634 4.320 -0.052 0.000 0.239 7 A C 0.415 177.926 177.584 -0.121 0.000 1.068 7 A CA -0.276 51.664 52.037 -0.161 0.000 0.766 7 A CB -0.057 18.901 19.000 -0.070 0.000 1.003 7 A HN 0.736 nan 8.150 nan 0.000 0.497 8 H N 1.057 120.134 119.070 0.013 0.000 2.732 8 H HA 0.291 4.847 4.556 -0.000 0.000 0.351 8 H C 1.258 176.591 175.328 0.008 0.000 1.090 8 H CA 0.628 56.683 56.048 0.011 0.000 1.431 8 H CB 0.381 30.149 29.762 0.010 0.000 1.447 8 H HN 0.855 nan 8.280 nan 0.000 0.582 9 G N 0.806 109.691 108.800 0.141 0.000 2.667 9 G HA2 0.364 4.293 3.960 -0.052 0.000 0.250 9 G HA3 0.364 4.293 3.960 -0.052 0.000 0.250 9 G C 0.234 175.174 174.900 0.066 0.000 1.212 9 G CA 0.129 45.275 45.100 0.076 0.000 0.874 9 G HN 0.565 nan 8.290 nan 0.000 0.561 13 c N 2.807 121.409 118.600 0.004 0.000 3.452 13 c HA 0.652 5.191 4.570 -0.052 0.000 0.251 13 c C -1.908 172.184 174.090 0.003 0.000 1.160 13 c CA -1.068 55.263 56.329 0.003 0.000 1.328 13 c CB -0.961 41.550 42.510 0.002 0.000 1.819 13 c HN 0.686 nan 8.230 nan 0.000 0.543 14 P HA 0.418 nan 4.420 nan 0.000 0.278 14 P C 0.413 177.716 177.300 0.005 0.000 1.266 14 P CA 0.176 63.279 63.100 0.004 0.000 0.807 14 P CB 0.680 32.383 31.700 0.004 0.000 1.094 15 G N 0.460 109.264 108.800 0.005 0.000 2.474 15 G HA2 0.299 4.228 3.960 -0.052 0.000 0.233 15 G HA3 0.299 4.228 3.960 -0.052 0.000 0.233 15 G C 0.396 175.303 174.900 0.011 0.000 1.278 15 G CA -0.012 45.092 45.100 0.008 0.000 0.861 15 G HN 0.776 nan 8.290 nan 0.000 0.567 16 T N -0.932 113.631 114.554 0.015 0.000 2.882 16 T HA 0.590 4.909 4.350 -0.052 0.000 0.287 16 T C 0.650 175.363 174.700 0.022 0.000 1.014 16 T CA -0.027 62.084 62.100 0.017 0.000 1.049 16 T CB 1.371 70.250 68.868 0.018 0.000 1.001 16 T HN 1.188 nan 8.240 nan 0.000 0.525 17 A N 1.384 124.216 122.820 0.021 0.000 2.477 17 A HA 0.580 4.869 4.320 -0.052 0.000 0.246 17 A C 1.065 178.669 177.584 0.034 0.000 1.078 17 A CA -0.219 51.832 52.037 0.024 0.000 0.770 17 A CB -0.632 18.379 19.000 0.019 0.000 1.011 17 A HN 1.291 nan 8.150 nan 0.000 0.494 18 G N 0.498 109.325 108.800 0.045 0.000 2.491 18 G HA2 0.537 4.466 3.960 -0.052 0.000 0.242 18 G HA3 0.537 4.466 3.960 -0.052 0.000 0.242 18 G C 0.409 175.332 174.900 0.037 0.000 1.266 18 G CA 0.266 45.402 45.100 0.060 0.000 0.844 18 G HN 1.436 nan 8.290 nan 0.000 0.571 19 A N 0.886 123.720 122.820 0.025 0.000 2.322 19 A HA 0.726 5.015 4.320 -0.052 0.000 0.269 19 A C 0.924 178.515 177.584 0.011 0.000 1.094 19 A CA 0.208 52.250 52.037 0.009 0.000 0.807 19 A CB 0.419 19.415 19.000 -0.007 0.000 1.047 19 A HN 1.849 nan 8.150 nan 0.000 0.487 20 A N 0.988 123.812 122.820 0.007 0.000 2.483 20 A HA 0.510 4.799 4.320 -0.052 0.000 0.238 20 A C 0.966 178.549 177.584 -0.001 0.000 1.070 20 A CA 0.293 52.335 52.037 0.008 0.000 0.770 20 A CB -0.361 18.641 19.000 0.003 0.000 1.008 20 A HN 1.760 nan 8.150 nan 0.000 0.497 21 G N 0.980 109.781 108.800 0.001 0.000 2.544 21 G HA2 0.420 4.349 3.960 -0.052 0.000 0.242 21 G HA3 0.420 4.349 3.960 -0.052 0.000 0.242 21 G C 0.251 175.133 174.900 -0.031 0.000 1.247 21 G CA -0.096 44.993 45.100 -0.020 0.000 0.840 21 G HN 0.823 nan 8.290 nan 0.000 0.578 22 S N -0.558 115.116 115.700 -0.044 0.000 2.562 22 S HA 0.153 4.592 4.470 -0.052 0.000 0.281 22 S C 0.711 175.285 174.600 -0.044 0.000 1.333 22 S CA -0.622 57.554 58.200 -0.040 0.000 1.052 22 S CB 1.309 64.484 63.200 -0.042 0.000 0.884 22 S HN 0.475 nan 8.310 nan 0.000 0.506 23 V N 2.854 122.749 119.914 -0.032 0.000 2.763 23 V HA 0.187 4.276 4.120 -0.052 0.000 0.306 23 V C 1.315 177.388 176.094 -0.035 0.000 1.059 23 V CA -0.127 62.154 62.300 -0.030 0.000 1.138 23 V CB 0.219 32.030 31.823 -0.020 0.000 0.940 23 V HN 0.989 nan 8.190 nan 0.000 0.489 24 G N 3.602 112.380 108.800 -0.038 0.000 2.398 24 G HA2 0.430 4.359 3.960 -0.052 0.000 0.246 24 G HA3 0.430 4.359 3.960 -0.052 0.000 0.246 24 G C 0.580 175.464 174.900 -0.026 0.000 1.289 24 G CA 0.167 45.246 45.100 -0.036 0.000 0.869 24 G HN 1.127 nan 8.290 nan 0.000 0.543 25 G N 2.133 110.919 108.800 -0.023 0.000 2.699 25 G HA2 0.413 4.342 3.960 -0.052 0.000 0.246 25 G HA3 0.413 4.342 3.960 -0.052 0.000 0.246 25 G C -2.263 172.628 174.900 -0.015 0.000 1.219 25 G CA -0.829 44.260 45.100 -0.017 0.000 0.866 25 G HN 0.530 nan 8.290 nan 0.000 0.572 26 P HA 0.139 nan 4.420 nan 0.000 0.261 26 P C 0.910 178.204 177.300 -0.010 0.000 1.183 26 P CA 1.561 64.655 63.100 -0.010 0.000 0.761 26 P CB 0.664 32.359 31.700 -0.008 0.000 0.785 27 G N 1.460 110.254 108.800 -0.009 0.000 2.176 27 G HA2 -0.229 3.700 3.960 -0.052 0.000 0.253 27 G HA3 -0.229 3.700 3.960 -0.052 0.000 0.253 27 G C 0.092 174.985 174.900 -0.011 0.000 0.979 27 G CA -0.100 44.995 45.100 -0.008 0.000 0.641 27 G HN 0.656 nan 8.290 nan 0.000 0.530 28 c N 1.198 119.790 118.600 -0.015 0.000 2.454 28 c HA 0.711 5.250 4.570 -0.052 0.000 0.336 28 c C 0.289 174.364 174.090 -0.025 0.000 1.189 28 c CA -1.185 55.132 56.329 -0.020 0.000 1.877 28 c CB 1.457 43.952 42.510 -0.025 0.000 2.348 28 c HN 0.457 nan 8.230 nan 0.000 0.508 29 D N 0.669 121.051 120.400 -0.031 0.000 2.360 29 D HA 0.384 4.993 4.640 -0.052 0.000 0.242 29 D C 0.506 176.765 176.300 -0.068 0.000 1.184 29 D CA 0.397 54.373 54.000 -0.040 0.000 0.930 29 D CB 0.555 41.333 40.800 -0.036 0.000 1.161 29 D HN 0.776 nan 8.370 nan 0.000 0.447 30 G N -1.039 107.714 108.800 -0.079 0.000 2.503 30 G HA2 0.473 4.402 3.960 -0.052 0.000 0.257 30 G HA3 0.473 4.402 3.960 -0.052 0.000 0.257 30 G C 0.369 175.140 174.900 -0.214 0.000 1.214 30 G CA -0.491 44.547 45.100 -0.104 0.000 0.839 30 G HN 0.388 nan 8.290 nan 0.000 0.559 31 G N -0.107 108.576 108.800 -0.195 0.000 2.503 31 G HA2 0.448 4.377 3.960 -0.052 0.000 0.257 31 G HA3 0.448 4.377 3.960 -0.052 0.000 0.257 31 G C -0.208 174.525 174.900 -0.278 0.000 1.214 31 G CA -0.529 44.406 45.100 -0.276 0.000 0.839 31 G HN 0.625 nan 8.290 nan 0.000 0.559 32 H N 0.001 119.072 119.070 0.002 0.000 2.562 32 H HA 0.350 4.875 4.556 -0.051 0.000 0.352 32 H C 1.080 176.414 175.328 0.010 0.000 1.125 32 H CA 0.100 56.155 56.048 0.011 0.000 1.379 32 H CB 1.062 30.838 29.762 0.023 0.000 1.464 32 H HN 0.617 nan 8.280 nan 0.000 0.563 33 G N 0.691 109.576 108.800 0.142 0.000 2.544 33 G HA2 0.315 4.244 3.960 -0.052 0.000 0.242 33 G HA3 0.315 4.244 3.960 -0.052 0.000 0.242 33 G C 0.510 175.478 174.900 0.112 0.000 1.247 33 G CA -0.075 45.079 45.100 0.090 0.000 0.840 33 G HN 0.679 nan 8.290 nan 0.000 0.578 34 G N 0.581 109.434 108.800 0.088 0.000 2.483 34 G HA2 0.282 4.211 3.960 -0.052 0.000 0.248 34 G HA3 0.282 4.211 3.960 -0.052 0.000 0.248 34 G C 0.268 175.314 174.900 0.244 0.000 1.248 34 G CA -0.608 44.593 45.100 0.168 0.000 0.838 34 G HN 0.617 nan 8.290 nan 0.000 0.566 35 N N -0.007 118.946 118.700 0.422 0.000 2.395 35 N HA 0.128 4.837 4.740 -0.052 0.000 0.246 35 N C 0.893 176.457 175.510 0.090 0.000 1.246 35 N CA 0.455 53.573 53.050 0.115 0.000 0.879 35 N CB 0.824 39.217 38.487 -0.157 0.000 1.098 35 N HN 0.628 nan 8.380 nan 0.000 0.444 36 G N -0.542 108.281 108.800 0.038 0.000 2.544 36 G HA2 0.389 4.318 3.960 -0.052 0.000 0.242 36 G HA3 0.389 4.318 3.960 -0.052 0.000 0.242 36 G C 0.536 175.447 174.900 0.018 0.000 1.247 36 G CA -0.455 44.663 45.100 0.030 0.000 0.840 36 G HN 0.520 nan 8.290 nan 0.000 0.578 37 G N 0.634 109.448 108.800 0.023 0.000 2.491 37 G HA2 0.302 4.231 3.960 -0.052 0.000 0.242 37 G HA3 0.302 4.231 3.960 -0.052 0.000 0.242 37 G C 0.053 174.955 174.900 0.004 0.000 1.266 37 G CA -0.543 44.566 45.100 0.016 0.000 0.844 37 G HN 0.560 nan 8.290 nan 0.000 0.571 38 N N 0.069 118.768 118.700 -0.002 0.000 2.514 38 N HA 0.350 5.059 4.740 -0.052 0.000 0.277 38 N C 0.654 176.163 175.510 -0.002 0.000 1.126 38 N CA -0.062 52.984 53.050 -0.006 0.000 0.978 38 N CB 1.601 40.081 38.487 -0.012 0.000 1.106 38 N HN 0.600 nan 8.380 nan 0.000 0.461 39 G N 1.422 110.220 108.800 -0.002 0.000 2.403 39 G HA2 0.028 3.957 3.960 -0.052 0.000 0.259 39 G HA3 0.028 3.957 3.960 -0.052 0.000 0.259 39 G C 0.535 175.434 174.900 -0.002 0.000 1.244 39 G CA -0.326 44.773 45.100 -0.001 0.000 0.849 39 G HN 0.433 nan 8.290 nan 0.000 0.532 40 N N 1.159 119.859 118.700 -0.000 0.000 2.297 40 N HA 0.168 4.877 4.740 -0.052 0.000 0.232 40 N C -2.240 173.270 175.510 -0.001 0.000 1.311 40 N CA -1.235 51.814 53.050 -0.001 0.000 0.897 40 N CB 0.347 38.834 38.487 0.000 0.000 1.137 40 N HN 0.150 nan 8.380 nan 0.000 0.449 41 P HA 0.032 nan 4.420 nan 0.000 0.260 41 P C 0.468 177.767 177.300 -0.001 0.000 1.172 41 P CA 0.875 63.974 63.100 -0.002 0.000 0.760 41 P CB 0.099 31.798 31.700 -0.002 0.000 0.773 42 G N 1.439 110.239 108.800 -0.001 0.000 2.184 42 G HA2 -0.252 3.677 3.960 -0.052 0.000 0.264 42 G HA3 -0.252 3.677 3.960 -0.052 0.000 0.264 42 G C 0.107 175.006 174.900 -0.000 0.000 0.975 42 G CA -0.039 45.060 45.100 -0.001 0.000 0.642 42 G HN 0.662 nan 8.290 nan 0.000 0.536 43 c N 0.752 119.351 118.600 -0.000 0.000 2.435 43 c HA 0.892 5.431 4.570 -0.052 0.000 0.333 43 c C 1.066 175.156 174.090 -0.000 0.000 1.202 43 c CA -0.325 56.004 56.329 0.000 0.000 1.830 43 c CB 1.196 43.706 42.510 0.001 0.000 2.326 43 c HN 1.150 nan 8.230 nan 0.000 0.507 44 A N 1.682 124.502 122.820 0.001 0.000 2.462 44 A HA 0.549 4.838 4.320 -0.052 0.000 0.243 44 A C 0.721 178.306 177.584 0.001 0.000 1.076 44 A CA 0.373 52.410 52.037 0.001 0.000 0.773 44 A CB -0.130 18.871 19.000 0.002 0.000 1.010 44 A HN 1.238 nan 8.150 nan 0.000 0.493 45 G N 0.576 109.376 108.800 0.000 0.000 2.527 45 G HA2 0.485 4.414 3.960 -0.052 0.000 0.248 45 G HA3 0.485 4.414 3.960 -0.052 0.000 0.248 45 G C 0.478 175.380 174.900 0.003 0.000 1.231 45 G CA 0.157 45.257 45.100 0.000 0.000 0.838 45 G HN 1.145 nan 8.290 nan 0.000 0.570 46 G N -1.131 107.673 108.800 0.006 0.000 2.537 46 G HA2 0.542 4.470 3.960 -0.052 0.000 0.273 46 G HA3 0.542 4.470 3.960 -0.052 0.000 0.273 46 G C 0.351 175.258 174.900 0.012 0.000 1.189 46 G CA 0.088 45.194 45.100 0.010 0.000 0.881 46 G HN 1.351 nan 8.290 nan 0.000 0.535 47 V N -0.159 119.763 119.914 0.014 0.000 2.811 47 V HA 0.666 4.755 4.120 -0.052 0.000 0.302 47 V C 1.009 177.117 176.094 0.023 0.000 1.063 47 V CA -0.278 62.031 62.300 0.015 0.000 1.088 47 V CB 0.519 32.351 31.823 0.014 0.000 0.982 47 V HN 0.941 nan 8.190 nan 0.000 0.485 48 G N 2.723 111.538 108.800 0.024 0.000 2.544 48 G HA2 0.488 4.417 3.960 -0.052 0.000 0.242 48 G HA3 0.488 4.417 3.960 -0.052 0.000 0.242 48 G C 0.383 175.306 174.900 0.039 0.000 1.247 48 G CA -0.127 44.995 45.100 0.037 0.000 0.840 48 G HN 1.465 nan 8.290 nan 0.000 0.578 49 G N -0.403 108.427 108.800 0.050 0.000 2.483 49 G HA2 0.594 4.523 3.960 -0.052 0.000 0.248 49 G HA3 0.594 4.523 3.960 -0.052 0.000 0.248 49 G C 0.507 175.431 174.900 0.040 0.000 1.248 49 G CA 0.332 45.457 45.100 0.041 0.000 0.838 49 G HN 1.056 nan 8.290 nan 0.000 0.566 50 A N 0.791 123.629 122.820 0.030 0.000 2.445 50 A HA 0.613 4.902 4.320 -0.052 0.000 0.242 50 A C 1.143 178.748 177.584 0.035 0.000 1.075 50 A CA 0.349 52.403 52.037 0.029 0.000 0.777 50 A CB 0.135 19.146 19.000 0.019 0.000 1.013 50 A HN 1.370 nan 8.150 nan 0.000 0.493 51 G N 0.470 109.296 108.800 0.043 0.000 2.544 51 G HA2 0.472 4.401 3.960 -0.052 0.000 0.242 51 G HA3 0.472 4.401 3.960 -0.052 0.000 0.242 51 G C 0.499 175.407 174.900 0.014 0.000 1.247 51 G CA 0.172 45.299 45.100 0.045 0.000 0.840 51 G HN 1.181 nan 8.290 nan 0.000 0.578 52 G N -0.395 108.399 108.800 -0.010 0.000 2.444 52 G HA2 0.620 4.549 3.960 -0.052 0.000 0.268 52 G HA3 0.620 4.549 3.960 -0.052 0.000 0.268 52 G C 0.485 175.373 174.900 -0.021 0.000 1.203 52 G CA 0.318 45.404 45.100 -0.022 0.000 0.835 52 G HN 1.040 nan 8.290 nan 0.000 0.543 53 A N 1.648 124.459 122.820 -0.015 0.000 2.466 53 A HA 0.501 4.790 4.320 -0.052 0.000 0.238 53 A C 1.115 178.688 177.584 -0.019 0.000 1.074 53 A CA 0.293 52.323 52.037 -0.012 0.000 0.774 53 A CB 0.325 19.320 19.000 -0.008 0.000 1.015 53 A HN 1.035 nan 8.150 nan 0.000 0.498 54 S N 0.146 115.837 115.700 -0.015 0.000 2.600 54 S HA 0.406 4.845 4.470 -0.052 0.000 0.265 54 S C 1.130 175.721 174.600 -0.016 0.000 1.325 54 S CA 0.105 58.295 58.200 -0.018 0.000 1.002 54 S CB 0.540 63.734 63.200 -0.010 0.000 0.921 54 S HN 1.327 nan 8.310 nan 0.000 0.554 55 G N 0.233 109.023 108.800 -0.017 0.000 3.562 55 G HA2 0.464 4.393 3.960 -0.052 0.000 0.279 55 G HA3 0.464 4.393 3.960 -0.052 0.000 0.279 55 G C 0.907 175.802 174.900 -0.009 0.000 1.314 55 G CA 0.071 45.163 45.100 -0.013 0.000 1.189 55 G HN 1.555 nan 8.290 nan 0.000 0.562 56 G N -0.286 108.509 108.800 -0.007 0.000 2.201 56 G HA2 -0.300 3.629 3.960 -0.052 0.000 0.212 56 G HA3 -0.300 3.629 3.960 -0.052 0.000 0.212 56 G C 1.376 176.274 174.900 -0.004 0.000 0.994 56 G CA 0.896 45.993 45.100 -0.005 0.000 0.644 56 G HN 1.110 nan 8.290 nan 0.000 0.508 57 T N -1.551 113.001 114.554 -0.004 0.000 3.055 57 T HA 0.395 4.714 4.350 -0.052 0.000 0.265 57 T C 2.451 177.152 174.700 0.001 0.000 1.111 57 T CA 1.845 63.944 62.100 -0.002 0.000 1.118 57 T CB 0.063 68.929 68.868 -0.003 0.000 0.909 57 T HN 2.236 nan 8.240 nan 0.000 0.501 58 G N 0.319 109.120 108.800 0.001 0.000 2.141 58 G HA2 -0.184 3.745 3.960 -0.052 0.000 0.242 58 G HA3 -0.184 3.745 3.960 -0.052 0.000 0.242 58 G C 0.032 174.936 174.900 0.008 0.000 0.982 58 G CA -0.089 45.013 45.100 0.004 0.000 0.662 58 G HN 0.840 nan 8.290 nan 0.000 0.527 59 V N 1.194 121.112 119.914 0.006 0.000 2.327 59 V HA 0.696 4.785 4.120 -0.052 0.000 0.272 59 V C 1.036 177.134 176.094 0.007 0.000 1.019 59 V CA -0.331 61.977 62.300 0.013 0.000 0.814 59 V CB 0.930 32.762 31.823 0.015 0.000 1.040 59 V HN 0.732 nan 8.190 nan 0.000 0.440 60 G N 2.697 111.505 108.800 0.014 0.000 2.572 60 G HA2 0.515 4.444 3.960 -0.052 0.000 0.261 60 G HA3 0.515 4.444 3.960 -0.052 0.000 0.261 60 G C 0.520 175.434 174.900 0.024 0.000 1.197 60 G CA 0.093 45.199 45.100 0.009 0.000 0.870 60 G HN 0.885 nan 8.290 nan 0.000 0.548 61 G N -0.599 108.200 108.800 -0.001 0.000 2.527 61 G HA2 0.419 4.348 3.960 -0.052 0.000 0.248 61 G HA3 0.419 4.348 3.960 -0.052 0.000 0.248 61 G C 0.257 175.276 174.900 0.198 0.000 1.231 61 G CA -0.615 44.513 45.100 0.047 0.000 0.838 61 G HN 0.653 nan 8.290 nan 0.000 0.570 62 R N -0.008 120.745 120.500 0.422 0.000 2.539 62 R HA 0.351 4.660 4.340 -0.052 0.000 0.275 62 R C 0.987 177.371 176.300 0.140 0.000 1.077 62 R CA 0.044 56.255 56.100 0.186 0.000 1.097 62 R CB 0.743 31.071 30.300 0.047 0.000 1.018 62 R HN 0.562 nan 8.270 nan 0.000 0.483 63 G N 0.357 109.202 108.800 0.075 0.000 2.483 63 G HA2 0.287 4.216 3.960 -0.052 0.000 0.248 63 G HA3 0.287 4.216 3.960 -0.052 0.000 0.248 63 G C 0.039 174.972 174.900 0.056 0.000 1.248 63 G CA -0.466 44.670 45.100 0.060 0.000 0.838 63 G HN 0.624 nan 8.290 nan 0.000 0.566 64 G N 0.325 109.163 108.800 0.064 0.000 2.527 64 G HA2 0.427 4.355 3.960 -0.052 0.000 0.248 64 G HA3 0.427 4.355 3.960 -0.052 0.000 0.248 64 G C -0.063 174.856 174.900 0.033 0.000 1.231 64 G CA -0.462 44.675 45.100 0.063 0.000 0.838 64 G HN 0.530 nan 8.290 nan 0.000 0.570 65 K N 0.492 120.900 120.400 0.014 0.000 2.298 65 K HA 0.427 4.716 4.320 -0.052 0.000 0.280 65 K C 1.032 177.632 176.600 -0.000 0.000 1.032 65 K CA 0.358 56.644 56.287 -0.001 0.000 0.958 65 K CB 1.002 33.491 32.500 -0.018 0.000 0.978 65 K HN 0.572 nan 8.250 nan 0.000 0.472 66 G N 1.166 109.966 108.800 0.001 0.000 2.559 66 G HA2 0.266 4.195 3.960 -0.052 0.000 0.235 66 G HA3 0.266 4.195 3.960 -0.052 0.000 0.235 66 G C 0.204 175.100 174.900 -0.008 0.000 1.266 66 G CA -0.305 44.796 45.100 0.001 0.000 0.847 66 G HN 0.615 nan 8.290 nan 0.000 0.583 67 G N 0.127 108.924 108.800 -0.006 0.000 2.527 67 G HA2 0.440 4.369 3.960 -0.052 0.000 0.248 67 G HA3 0.440 4.369 3.960 -0.052 0.000 0.248 67 G C 0.759 175.652 174.900 -0.012 0.000 1.231 67 G CA 0.456 45.549 45.100 -0.013 0.000 0.838 67 G HN 1.223 nan 8.290 nan 0.000 0.570 68 S N 0.168 115.858 115.700 -0.016 0.000 2.589 68 S HA 0.749 5.187 4.470 -0.052 0.000 0.265 68 S C 0.700 175.295 174.600 -0.009 0.000 1.342 68 S CA 0.335 58.527 58.200 -0.013 0.000 1.005 68 S CB 1.391 64.582 63.200 -0.016 0.000 0.909 68 S HN 2.074 nan 8.310 nan 0.000 0.555 69 G N -0.220 108.576 108.800 -0.007 0.000 2.367 69 G HA2 0.389 4.318 3.960 -0.052 0.000 0.272 69 G HA3 0.389 4.318 3.960 -0.052 0.000 0.272 69 G C -1.125 173.773 174.900 -0.004 0.000 1.271 69 G CA -0.310 44.788 45.100 -0.005 0.000 0.893 69 G HN 0.916 nan 8.290 nan 0.000 0.485 70 T N 3.065 117.617 114.554 -0.003 0.000 3.466 70 T HA 0.607 4.926 4.350 -0.052 0.000 0.297 70 T C -2.335 172.365 174.700 -0.001 0.000 1.640 70 T CA -0.537 61.562 62.100 -0.002 0.000 1.631 70 T CB 1.319 70.186 68.868 -0.002 0.000 0.928 70 T HN 0.550 nan 8.240 nan 0.000 0.688 71 P HA 0.482 nan 4.420 nan 0.000 0.319 71 P C -0.576 176.723 177.300 -0.002 0.000 1.291 71 P CA -0.941 62.157 63.100 -0.002 0.000 0.817 71 P CB 1.429 33.127 31.700 -0.002 0.000 1.349 72 K N -0.216 120.182 120.400 -0.004 0.000 2.485 72 K HA 0.265 4.554 4.320 -0.052 0.000 0.277 72 K C 0.546 177.145 176.600 -0.002 0.000 0.990 72 K CA -0.019 56.265 56.287 -0.004 0.000 0.994 72 K CB -0.241 32.255 32.500 -0.006 0.000 0.906 72 K HN 0.617 nan 8.250 nan 0.000 0.488 73 G N 1.751 110.551 108.800 -0.001 0.000 2.606 73 G HA2 0.390 4.319 3.960 -0.052 0.000 0.252 73 G HA3 0.390 4.319 3.960 -0.052 0.000 0.252 73 G C -0.537 174.364 174.900 0.002 0.000 1.206 73 G CA -0.318 44.783 45.100 0.002 0.000 0.861 73 G HN 0.869 nan 8.290 nan 0.000 0.561 74 A N 0.805 123.628 122.820 0.004 0.000 2.466 74 A HA 0.383 4.672 4.320 -0.052 0.000 0.238 74 A C 0.297 177.885 177.584 0.007 0.000 1.074 74 A CA -0.246 51.794 52.037 0.005 0.000 0.774 74 A CB 0.160 19.163 19.000 0.006 0.000 1.015 74 A HN 0.627 nan 8.150 nan 0.000 0.498 75 D N 0.399 120.804 120.400 0.007 0.000 2.344 75 D HA 0.427 5.036 4.640 -0.052 0.000 0.244 75 D C 0.783 177.092 176.300 0.016 0.000 1.134 75 D CA 0.630 54.636 54.000 0.011 0.000 0.930 75 D CB 0.795 41.600 40.800 0.008 0.000 1.175 75 D HN 0.690 nan 8.370 nan 0.000 0.437 76 G N -0.584 108.229 108.800 0.022 0.000 2.527 76 G HA2 0.448 4.377 3.960 -0.052 0.000 0.248 76 G HA3 0.448 4.377 3.960 -0.052 0.000 0.248 76 G C -0.091 174.823 174.900 0.024 0.000 1.231 76 G CA -0.371 44.745 45.100 0.025 0.000 0.838 76 G HN 0.520 nan 8.290 nan 0.000 0.570 77 A N 2.704 125.537 122.820 0.021 0.000 2.407 77 A HA 0.607 4.896 4.320 -0.052 0.000 0.248 77 A C -1.813 175.787 177.584 0.026 0.000 1.082 77 A CA -0.982 51.067 52.037 0.020 0.000 0.785 77 A CB 0.162 19.171 19.000 0.016 0.000 1.020 77 A HN 0.535 nan 8.150 nan 0.000 0.489 78 P HA 0.244 nan 4.420 nan 0.000 0.269 78 P C 0.407 177.725 177.300 0.029 0.000 1.215 78 P CA 0.169 63.290 63.100 0.034 0.000 0.780 78 P CB 0.438 32.156 31.700 0.030 0.000 0.898 79 G N 0.758 109.578 108.800 0.033 0.000 2.467 79 G HA2 0.430 4.359 3.960 -0.052 0.000 0.257 79 G HA3 0.430 4.359 3.960 -0.052 0.000 0.257 79 G C -0.221 174.687 174.900 0.014 0.000 1.227 79 G CA -0.286 44.825 45.100 0.019 0.000 0.835 79 G HN 0.626 nan 8.290 nan 0.000 0.556 80 A N 3.803 126.627 122.820 0.008 0.000 2.520 80 A HA 0.507 4.796 4.320 -0.052 0.000 0.245 80 A C -1.590 175.997 177.584 0.005 0.000 1.072 80 A CA -0.746 51.295 52.037 0.006 0.000 0.761 80 A CB 0.017 19.019 19.000 0.003 0.000 1.004 80 A HN 0.537 nan 8.150 nan 0.000 0.499 81 P HA 0.000 nan 4.420 nan 0.000 0.000 81 P CA 0.000 63.104 63.100 0.006 0.000 0.000 81 P CB 0.000 31.705 31.700 0.008 0.000 0.000