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 2bt9_1_C DATA FIRST_RESID 2 DATA SEQUENCE SVQTAATSWG TVPSIRVYTA NNGKITERCW DGKGWYTGAF NEPGDNVSVT DATA SEQUENCE SWLVGSAIHI RVYASTGTTT TEWCWDGNGW TKGAYTST 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.594 174.600 -0.010 0.000 1.055 2 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 2 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 3 V N 0.163 120.068 119.914 -0.015 0.000 3.287 3 V HA 0.569 4.709 4.120 0.034 0.000 0.306 3 V C 0.206 176.294 176.094 -0.009 0.000 1.103 3 V CA -0.036 62.257 62.300 -0.012 0.000 1.159 3 V CB 0.788 32.598 31.823 -0.022 0.000 1.036 3 V HN 1.095 nan 8.190 nan 0.000 0.487 4 Q N 1.918 121.718 119.800 -0.000 0.000 2.340 4 Q HA 0.542 4.902 4.340 0.034 0.000 0.268 4 Q C -0.585 175.422 176.000 0.011 0.000 1.031 4 Q CA -0.158 55.649 55.803 0.007 0.000 0.804 4 Q CB 2.034 30.782 28.738 0.016 0.000 1.286 4 Q HN 1.208 nan 8.270 nan 0.000 0.448 5 T N 0.035 114.594 114.554 0.009 0.000 2.930 5 T HA 0.966 5.336 4.350 0.034 0.000 0.290 5 T C -0.856 173.869 174.700 0.042 0.000 1.052 5 T CA -0.611 61.499 62.100 0.017 0.000 1.017 5 T CB 1.880 70.737 68.868 -0.018 0.000 1.137 5 T HN 0.615 nan 8.240 nan 0.000 0.511 6 A N 0.327 123.196 122.820 0.082 0.000 2.515 6 A HA 0.946 5.286 4.320 0.034 0.000 0.298 6 A C -0.692 176.993 177.584 0.168 0.000 1.059 6 A CA -0.697 51.408 52.037 0.114 0.000 0.698 6 A CB 1.407 20.476 19.000 0.114 0.000 1.289 6 A HN 1.715 nan 8.150 nan 0.000 0.404 7 A N 0.510 123.420 122.820 0.150 0.000 2.475 7 A HA 0.940 5.280 4.320 0.034 0.000 0.301 7 A C -0.396 177.300 177.584 0.188 0.000 1.059 7 A CA -0.171 51.958 52.037 0.154 0.000 0.710 7 A CB 1.800 20.849 19.000 0.081 0.000 1.288 7 A HN 1.550 nan 8.150 nan 0.000 0.408 8 T N -0.055 114.636 114.554 0.229 0.000 2.864 8 T HA 0.821 5.191 4.350 0.034 0.000 0.299 8 T C -0.722 174.110 174.700 0.221 0.000 1.166 8 T CA 0.316 62.569 62.100 0.254 0.000 1.007 8 T CB 1.390 70.462 68.868 0.340 0.000 1.219 8 T HN 1.988 nan 8.240 nan 0.000 0.506 9 S N 0.908 116.752 115.700 0.240 0.000 2.596 9 S HA 0.877 5.367 4.470 0.034 0.000 0.270 9 S C -1.863 172.926 174.600 0.315 0.000 1.155 9 S CA -1.034 57.229 58.200 0.104 0.000 0.827 9 S CB 1.335 64.534 63.200 -0.003 0.000 1.130 9 S HN 1.078 nan 8.310 nan 0.000 0.467 10 W N -0.543 120.791 121.300 0.057 0.000 3.118 10 W HA 0.809 5.486 4.660 0.028 0.000 0.328 10 W C 0.273 176.821 176.519 0.048 0.000 1.239 10 W CA -0.279 57.100 57.345 0.056 0.000 1.176 10 W CB 0.253 29.741 29.460 0.046 0.000 1.433 10 W HN 1.755 nan 8.180 nan 0.000 0.562 11 G N 0.919 109.891 108.800 0.287 0.000 2.645 11 G HA2 -0.049 3.931 3.960 0.034 0.000 0.246 11 G HA3 -0.049 3.931 3.960 0.034 0.000 0.246 11 G C 0.548 175.493 174.900 0.074 0.000 1.322 11 G CA 1.495 46.696 45.100 0.168 0.000 0.898 11 G HN 1.700 nan 8.290 nan 0.000 0.573 12 T N -2.718 111.866 114.554 0.050 0.000 3.010 12 T HA 0.425 4.795 4.350 0.034 0.000 0.257 12 T C 2.183 176.891 174.700 0.013 0.000 1.020 12 T CA 1.364 63.482 62.100 0.030 0.000 0.938 12 T CB 0.555 69.445 68.868 0.037 0.000 1.049 12 T HN 0.890 nan 8.240 nan 0.000 0.522 13 V N 2.911 122.823 119.914 -0.003 0.000 2.255 13 V HA 0.032 4.173 4.120 0.034 0.000 0.247 13 V C -0.419 175.699 176.094 0.039 0.000 1.051 13 V CA 1.399 63.699 62.300 -0.001 0.000 1.018 13 V CB -1.419 30.378 31.823 -0.044 0.000 0.641 13 V HN 0.581 nan 8.190 nan 0.000 0.445 14 P HA 0.297 nan 4.420 nan 0.000 0.287 14 P C -0.820 176.372 177.300 -0.179 0.000 1.296 14 P CA -0.248 62.793 63.100 -0.098 0.000 0.811 14 P CB 1.404 33.039 31.700 -0.110 0.000 1.211 15 S N -0.490 114.878 115.700 -0.554 0.000 2.554 15 S HA 0.535 5.025 4.470 0.034 0.000 0.278 15 S C 0.260 174.359 174.600 -0.835 0.000 1.242 15 S CA -0.433 57.261 58.200 -0.844 0.000 1.051 15 S CB -0.095 62.170 63.200 -1.558 0.000 0.986 15 S HN 0.235 nan 8.310 nan 0.000 0.502 16 I N 2.833 123.093 120.570 -0.517 0.000 2.608 16 I HA 0.555 4.745 4.170 0.034 0.000 0.295 16 I C -0.382 175.624 176.117 -0.185 0.000 1.049 16 I CA -0.922 60.209 61.300 -0.281 0.000 1.063 16 I CB 1.643 39.583 38.000 -0.100 0.000 1.248 16 I HN 0.254 nan 8.210 nan 0.000 0.424 17 R N 4.471 124.961 120.500 -0.017 0.000 2.561 17 R HA 0.664 5.024 4.340 0.034 0.000 0.297 17 R C -1.414 174.825 176.300 -0.101 0.000 0.969 17 R CA -0.873 55.198 56.100 -0.048 0.000 0.879 17 R CB 2.385 32.731 30.300 0.076 0.000 1.178 17 R HN 0.340 nan 8.270 nan 0.000 0.445 18 V N 4.412 124.167 119.914 -0.265 0.000 2.444 18 V HA 0.430 4.570 4.120 0.034 0.000 0.294 18 V C -0.973 174.805 176.094 -0.527 0.000 1.022 18 V CA -0.862 61.289 62.300 -0.247 0.000 0.850 18 V CB 1.361 33.082 31.823 -0.169 0.000 0.992 18 V HN 0.545 nan 8.190 nan 0.000 0.426 19 Y N 1.865 122.114 120.300 -0.085 0.000 2.341 19 Y HA 0.636 5.202 4.550 0.026 0.000 0.337 19 Y C 0.705 176.553 175.900 -0.087 0.000 1.014 19 Y CA -0.543 57.477 58.100 -0.134 0.000 1.111 19 Y CB 2.093 40.409 38.460 -0.239 0.000 1.194 19 Y HN 0.524 nan 8.280 nan 0.000 0.462 20 T N 2.773 117.344 114.554 0.029 0.000 2.840 20 T HA 0.653 5.024 4.350 0.034 0.000 0.287 20 T C -0.529 174.193 174.700 0.036 0.000 0.991 20 T CA -0.776 61.330 62.100 0.010 0.000 0.964 20 T CB 0.992 69.837 68.868 -0.038 0.000 0.954 20 T HN 0.723 nan 8.240 nan 0.000 0.438 21 A N 3.734 126.576 122.820 0.036 0.000 2.276 21 A HA 0.699 5.039 4.320 0.034 0.000 0.300 21 A C 0.077 177.672 177.584 0.018 0.000 1.235 21 A CA -0.514 51.545 52.037 0.038 0.000 0.867 21 A CB 0.078 19.105 19.000 0.044 0.000 1.137 21 A HN 0.636 nan 8.150 nan 0.000 0.527 22 N N 2.251 120.960 118.700 0.014 0.000 2.533 22 N HA 0.157 4.917 4.740 0.034 0.000 0.289 22 N C -0.387 175.126 175.510 0.005 0.000 1.103 22 N CA -0.253 52.799 53.050 0.003 0.000 0.877 22 N CB 0.771 39.254 38.487 -0.006 0.000 1.419 22 N HN 0.616 nan 8.380 nan 0.000 0.517 23 N N 3.173 121.876 118.700 0.006 0.000 2.725 23 N HA -0.197 4.564 4.740 0.034 0.000 0.251 23 N C 0.720 176.235 175.510 0.009 0.000 1.031 23 N CA 2.140 55.193 53.050 0.006 0.000 0.720 23 N CB -1.253 37.234 38.487 0.001 0.000 0.930 23 N HN 1.083 nan 8.380 nan 0.000 0.543 24 G N -1.461 107.348 108.800 0.016 0.000 2.179 24 G HA2 -0.315 3.666 3.960 0.034 0.000 0.260 24 G HA3 -0.315 3.666 3.960 0.034 0.000 0.260 24 G C -0.105 174.806 174.900 0.019 0.000 0.977 24 G CA 0.694 45.806 45.100 0.021 0.000 0.641 24 G HN 0.602 nan 8.290 nan 0.000 0.533 25 K N -0.066 120.342 120.400 0.013 0.000 2.345 25 K HA 0.679 5.020 4.320 0.034 0.000 0.255 25 K C -0.338 176.279 176.600 0.027 0.000 0.934 25 K CA -0.824 55.465 56.287 0.004 0.000 0.801 25 K CB 1.993 34.486 32.500 -0.013 0.000 1.137 25 K HN 0.185 nan 8.250 nan 0.000 0.424 26 I N 2.414 123.015 120.570 0.052 0.000 2.354 26 I HA 0.232 4.422 4.170 0.034 0.000 0.292 26 I C 0.446 176.659 176.117 0.159 0.000 0.989 26 I CA -0.372 61.007 61.300 0.132 0.000 1.188 26 I CB 1.776 39.918 38.000 0.237 0.000 1.342 26 I HN 0.698 nan 8.210 nan 0.000 0.457 27 T N 1.413 116.045 114.554 0.131 0.000 2.888 27 T HA 0.595 4.965 4.350 0.034 0.000 0.288 27 T C -0.814 173.921 174.700 0.057 0.000 1.063 27 T CA -0.862 61.302 62.100 0.106 0.000 1.010 27 T CB 2.406 71.285 68.868 0.018 0.000 1.214 27 T HN 0.622 nan 8.240 nan 0.000 0.533 28 E N 0.088 120.275 120.200 -0.023 0.000 2.275 28 E HA 0.442 4.813 4.350 0.034 0.000 0.270 28 E C -1.094 175.390 176.600 -0.193 0.000 0.882 28 E CA -0.939 55.318 56.400 -0.238 0.000 0.758 28 E CB 1.294 30.877 29.700 -0.195 0.000 1.195 28 E HN 0.450 nan 8.360 nan 0.000 0.419 29 R N 2.287 122.644 120.500 -0.239 0.000 2.637 29 R HA 0.571 4.932 4.340 0.034 0.000 0.291 29 R C -1.026 175.263 176.300 -0.019 0.000 0.963 29 R CA -0.593 55.448 56.100 -0.099 0.000 0.901 29 R CB 1.592 31.839 30.300 -0.089 0.000 1.160 29 R HN 0.565 nan 8.270 nan 0.000 0.457 30 C N 2.008 121.236 119.300 -0.120 0.000 2.547 30 C HA 0.548 5.028 4.460 0.034 0.000 0.313 30 C C -0.733 173.944 174.990 -0.521 0.000 1.191 30 C CA -1.078 57.675 59.018 -0.441 0.000 1.474 30 C CB 1.747 28.803 27.740 -1.141 0.000 2.081 30 C HN 0.794 nan 8.230 nan 0.000 0.476 31 W N 3.142 123.911 121.300 -0.884 0.000 2.683 31 W HA 0.391 5.071 4.660 0.032 0.000 0.329 31 W C -1.148 175.018 176.519 -0.588 0.000 1.037 31 W CA -0.179 56.542 57.345 -1.040 0.000 1.232 31 W CB 1.604 30.013 29.460 -1.751 0.000 1.390 31 W HN 0.734 nan 8.180 nan 0.000 0.465 32 D N 3.171 123.122 120.400 -0.747 0.000 2.623 32 D HA 0.250 4.910 4.640 0.034 0.000 0.252 32 D C 1.404 177.281 176.300 -0.705 0.000 1.294 32 D CA 0.481 54.157 54.000 -0.539 0.000 0.824 32 D CB 0.894 41.554 40.800 -0.232 0.000 1.070 32 D HN 0.804 nan 8.370 nan 0.000 0.487 33 G N 1.451 109.423 108.800 -1.379 0.000 2.218 33 G HA2 -0.238 3.742 3.960 0.034 0.000 0.216 33 G HA3 -0.238 3.742 3.960 0.034 0.000 0.216 33 G C 0.759 175.064 174.900 -0.992 0.000 0.994 33 G CA -0.316 44.251 45.100 -0.888 0.000 0.637 33 G HN 0.263 nan 8.290 nan 0.000 0.505 34 K N 0.282 119.951 120.400 -1.218 0.000 2.895 34 K HA 0.512 4.852 4.320 0.034 0.000 0.200 34 K C 0.457 176.678 176.600 -0.631 0.000 1.133 34 K CA 0.193 56.069 56.287 -0.685 0.000 1.060 34 K CB 1.555 33.819 32.500 -0.395 0.000 0.735 34 K HN 1.581 nan 8.250 nan 0.000 0.451 35 G N 1.063 109.238 108.800 -1.041 0.000 2.576 35 G HA2 -0.144 3.837 3.960 0.034 0.000 0.686 35 G HA3 -0.144 3.837 3.960 0.034 0.000 0.686 35 G C -1.489 173.319 174.900 -0.153 0.000 1.242 35 G CA -1.241 43.688 45.100 -0.284 0.000 0.819 35 G HN 0.123 nan 8.290 nan 0.000 0.655 36 W N 0.448 121.908 121.300 0.268 0.000 2.251 36 W HA 0.673 5.350 4.660 0.028 0.000 0.329 36 W C 0.644 177.261 176.519 0.163 0.000 1.234 36 W CA 0.348 57.811 57.345 0.198 0.000 1.228 36 W CB 0.840 30.393 29.460 0.155 0.000 1.135 36 W HN 0.762 nan 8.180 nan 0.000 0.576 37 Y N -1.493 118.956 120.300 0.249 0.000 2.625 37 Y HA 0.654 5.219 4.550 0.024 0.000 0.338 37 Y C -0.526 175.447 175.900 0.122 0.000 1.123 37 Y CA -1.834 56.342 58.100 0.128 0.000 1.046 37 Y CB 0.556 39.038 38.460 0.037 0.000 1.299 37 Y HN 0.108 nan 8.280 nan 0.000 0.464 38 T N 2.434 117.112 114.554 0.206 0.000 2.749 38 T HA 0.511 4.882 4.350 0.034 0.000 0.295 38 T C 0.530 175.327 174.700 0.161 0.000 0.936 38 T CA 0.098 62.256 62.100 0.098 0.000 1.060 38 T CB 0.623 69.542 68.868 0.086 0.000 0.904 38 T HN 1.003 nan 8.240 nan 0.000 0.500 39 G N 1.103 109.931 108.800 0.047 0.000 2.557 39 G HA2 0.501 4.481 3.960 0.034 0.000 0.292 39 G HA3 0.501 4.481 3.960 0.034 0.000 0.292 39 G C 1.083 176.089 174.900 0.178 0.000 1.237 39 G CA -0.323 44.861 45.100 0.139 0.000 0.978 39 G HN 0.777 nan 8.290 nan 0.000 0.498 40 A N -0.598 122.381 122.820 0.265 0.000 2.066 40 A HA 0.186 4.527 4.320 0.034 0.000 0.218 40 A C 0.991 178.673 177.584 0.164 0.000 1.157 40 A CA 0.188 52.387 52.037 0.271 0.000 0.670 40 A CB -0.444 18.812 19.000 0.426 0.000 0.804 40 A HN 0.530 nan 8.150 nan 0.000 0.453 41 F N 2.758 122.680 119.950 -0.047 0.000 2.538 41 F HA 0.304 4.864 4.527 0.055 0.000 0.371 41 F C 0.132 175.735 175.800 -0.328 0.000 1.087 41 F CA 0.120 57.815 58.000 -0.508 0.000 1.250 41 F CB 0.477 39.053 39.000 -0.706 0.000 1.110 41 F HN 0.452 nan 8.300 nan 0.000 0.570 42 N N 4.926 123.018 118.700 -1.013 0.000 2.648 42 N HA 0.213 4.973 4.740 0.034 0.000 0.272 42 N C -2.013 172.975 175.510 -0.871 0.000 1.118 42 N CA -0.759 51.909 53.050 -0.637 0.000 0.973 42 N CB 1.631 39.952 38.487 -0.277 0.000 1.565 42 N HN 0.454 nan 8.380 nan 0.000 0.542 43 E N 1.121 120.858 120.200 -0.773 0.000 2.408 43 E HA 0.554 4.925 4.350 0.034 0.000 0.275 43 E C -2.882 173.593 176.600 -0.208 0.000 0.935 43 E CA -1.530 54.483 56.400 -0.645 0.000 0.775 43 E CB 2.676 31.750 29.700 -1.045 0.000 1.277 43 E HN 0.360 nan 8.360 nan 0.000 0.455 44 P HA 0.444 nan 4.420 nan 0.000 0.275 44 P C -0.349 177.000 177.300 0.081 0.000 1.228 44 P CA -0.059 63.047 63.100 0.010 0.000 0.786 44 P CB 0.755 32.475 31.700 0.034 0.000 0.927 45 G N 1.020 109.864 108.800 0.074 0.000 2.361 45 G HA2 0.151 4.131 3.960 0.034 0.000 0.299 45 G HA3 0.151 4.131 3.960 0.034 0.000 0.299 45 G C -0.649 174.291 174.900 0.068 0.000 1.544 45 G CA -0.492 44.664 45.100 0.092 0.000 0.860 45 G HN 0.302 nan 8.290 nan 0.000 0.610 46 D N -0.403 120.036 120.400 0.064 0.000 2.366 46 D HA 0.076 4.737 4.640 0.034 0.000 0.205 46 D C 0.619 176.947 176.300 0.047 0.000 1.022 46 D CA 0.533 54.562 54.000 0.048 0.000 0.868 46 D CB 0.727 41.552 40.800 0.042 0.000 0.953 46 D HN 0.359 nan 8.370 nan 0.000 0.514 47 N N 0.322 119.058 118.700 0.059 0.000 2.242 47 N HA 0.349 5.109 4.740 0.034 0.000 0.292 47 N C -1.912 173.637 175.510 0.065 0.000 1.125 47 N CA -0.386 52.698 53.050 0.055 0.000 0.783 47 N CB 3.133 41.650 38.487 0.051 0.000 1.558 47 N HN -0.208 nan 8.380 nan 0.000 0.472 48 V N 1.659 121.605 119.914 0.052 0.000 2.888 48 V HA 0.688 4.828 4.120 0.034 0.000 0.309 48 V C -0.908 175.211 176.094 0.041 0.000 1.114 48 V CA -0.265 62.060 62.300 0.041 0.000 0.940 48 V CB 1.963 33.799 31.823 0.022 0.000 1.021 48 V HN 0.905 nan 8.190 nan 0.000 0.426 49 S N 4.742 120.474 115.700 0.052 0.000 2.667 49 S HA 0.934 5.425 4.470 0.034 0.000 0.292 49 S C -1.175 173.469 174.600 0.073 0.000 1.126 49 S CA -0.561 57.684 58.200 0.075 0.000 0.881 49 S CB 1.885 65.135 63.200 0.082 0.000 1.132 49 S HN 1.644 nan 8.310 nan 0.000 0.492 50 V N 0.171 120.146 119.914 0.102 0.000 3.120 50 V HA 0.847 4.987 4.120 0.034 0.000 0.303 50 V C -1.011 175.201 176.094 0.196 0.000 1.238 50 V CA 0.191 62.539 62.300 0.080 0.000 1.008 50 V CB 2.064 33.855 31.823 -0.052 0.000 1.064 50 V HN 1.325 nan 8.190 nan 0.000 0.434 51 T N 2.812 117.520 114.554 0.257 0.000 2.883 51 T HA 0.848 5.218 4.350 0.034 0.000 0.301 51 T C -1.024 173.873 174.700 0.329 0.000 1.158 51 T CA 0.295 62.576 62.100 0.301 0.000 1.007 51 T CB 1.710 70.774 68.868 0.327 0.000 1.186 51 T HN 1.694 nan 8.240 nan 0.000 0.499 52 S N 1.245 117.153 115.700 0.346 0.000 2.596 52 S HA 0.881 5.371 4.470 0.034 0.000 0.270 52 S C -1.854 172.966 174.600 0.365 0.000 1.155 52 S CA -1.004 57.321 58.200 0.209 0.000 0.827 52 S CB 1.375 64.617 63.200 0.069 0.000 1.130 52 S HN 1.111 nan 8.310 nan 0.000 0.467 53 W N 0.195 121.531 121.300 0.060 0.000 3.213 53 W HA 0.766 5.449 4.660 0.038 0.000 0.318 53 W C -2.476 174.063 176.519 0.033 0.000 1.248 53 W CA -1.282 56.096 57.345 0.056 0.000 1.187 53 W CB 0.563 30.051 29.460 0.047 0.000 1.403 53 W HN 0.660 nan 8.180 nan 0.000 0.556 54 L N 2.732 124.049 121.223 0.156 0.000 2.325 54 L HA 0.654 5.014 4.340 0.034 0.000 0.279 54 L C -0.331 176.672 176.870 0.221 0.000 1.054 54 L CA -1.395 53.490 54.840 0.077 0.000 0.804 54 L CB 1.531 43.639 42.059 0.081 0.000 1.200 54 L HN 0.391 nan 8.230 nan 0.000 0.436 55 V N 3.216 123.246 119.914 0.192 0.000 2.284 55 V HA 0.513 4.653 4.120 0.034 0.000 0.274 55 V C 0.830 176.994 176.094 0.116 0.000 1.023 55 V CA 0.219 62.629 62.300 0.183 0.000 0.808 55 V CB 0.234 32.176 31.823 0.199 0.000 1.035 55 V HN 1.093 nan 8.190 nan 0.000 0.445 56 G N 5.340 114.196 108.800 0.093 0.000 2.629 56 G HA2 -0.323 3.657 3.960 0.034 0.000 0.313 56 G HA3 -0.323 3.657 3.960 0.034 0.000 0.313 56 G C 1.038 175.976 174.900 0.063 0.000 1.217 56 G CA 0.680 45.822 45.100 0.070 0.000 0.994 56 G HN 0.710 nan 8.290 nan 0.000 0.549 57 S N 1.456 117.184 115.700 0.047 0.000 2.556 57 S HA 0.573 5.063 4.470 0.034 0.000 0.216 57 S C 0.862 175.462 174.600 -0.001 0.000 0.970 57 S CA 0.918 59.142 58.200 0.040 0.000 0.912 57 S CB 0.308 63.532 63.200 0.041 0.000 0.790 57 S HN 1.424 nan 8.310 nan 0.000 0.504 58 A N 1.639 124.445 122.820 -0.023 0.000 2.289 58 A HA 0.645 4.985 4.320 0.034 0.000 0.298 58 A C -0.327 177.104 177.584 -0.255 0.000 1.208 58 A CA -0.441 51.523 52.037 -0.122 0.000 0.845 58 A CB 0.138 19.088 19.000 -0.084 0.000 1.125 58 A HN 0.290 nan 8.150 nan 0.000 0.517 59 I N 2.468 122.768 120.570 -0.449 0.000 2.472 59 I HA 0.315 4.505 4.170 0.034 0.000 0.290 59 I C -0.233 175.406 176.117 -0.797 0.000 1.016 59 I CA 0.093 60.959 61.300 -0.724 0.000 1.348 59 I CB 0.492 37.711 38.000 -1.301 0.000 1.417 59 I HN 0.648 nan 8.210 nan 0.000 0.521 60 H N 7.637 126.223 119.070 -0.808 0.000 2.589 60 H HA 0.546 5.123 4.556 0.036 0.000 0.351 60 H C -0.942 173.804 175.328 -0.970 0.000 1.074 60 H CA -0.508 54.981 56.048 -0.931 0.000 1.203 60 H CB 1.706 30.565 29.762 -1.504 0.000 1.558 60 H HN 0.409 nan 8.280 nan 0.000 0.522 61 I N 2.939 123.271 120.570 -0.396 0.000 2.608 61 I HA 0.380 4.570 4.170 0.034 0.000 0.295 61 I C -0.280 175.880 176.117 0.072 0.000 1.049 61 I CA -0.941 60.283 61.300 -0.128 0.000 1.063 61 I CB 2.018 40.054 38.000 0.059 0.000 1.248 61 I HN 0.241 nan 8.210 nan 0.000 0.424 62 R N 4.713 125.312 120.500 0.165 0.000 2.476 62 R HA 0.619 4.979 4.340 0.034 0.000 0.305 62 R C -1.322 174.895 176.300 -0.138 0.000 0.965 62 R CA -0.838 55.317 56.100 0.092 0.000 0.867 62 R CB 2.245 32.656 30.300 0.185 0.000 1.176 62 R HN 0.333 nan 8.270 nan 0.000 0.447 63 V N 4.491 124.246 119.914 -0.265 0.000 2.417 63 V HA 0.400 4.540 4.120 0.034 0.000 0.291 63 V C -0.921 174.864 176.094 -0.515 0.000 1.024 63 V CA -0.771 61.263 62.300 -0.444 0.000 0.861 63 V CB 1.402 32.781 31.823 -0.740 0.000 0.985 63 V HN 0.534 nan 8.190 nan 0.000 0.436 64 Y N 3.085 123.341 120.300 -0.074 0.000 2.369 64 Y HA 0.693 5.267 4.550 0.040 0.000 0.337 64 Y C 0.490 176.384 175.900 -0.009 0.000 0.961 64 Y CA -0.512 57.536 58.100 -0.086 0.000 1.186 64 Y CB 1.553 39.884 38.460 -0.215 0.000 1.139 64 Y HN 0.682 nan 8.280 nan 0.000 0.494 65 A N 2.506 125.432 122.820 0.177 0.000 2.288 65 A HA 0.775 5.115 4.320 0.034 0.000 0.320 65 A C -0.453 177.234 177.584 0.170 0.000 1.217 65 A CA -0.573 51.587 52.037 0.206 0.000 0.840 65 A CB 0.560 19.774 19.000 0.357 0.000 1.179 65 A HN 0.586 nan 8.150 nan 0.000 0.504 66 S N 1.115 116.892 115.700 0.130 0.000 2.482 66 S HA 0.739 5.229 4.470 0.034 0.000 0.303 66 S C -0.446 174.212 174.600 0.096 0.000 1.091 66 S CA -0.434 57.832 58.200 0.111 0.000 1.057 66 S CB 1.714 64.967 63.200 0.089 0.000 1.031 66 S HN 0.699 nan 8.310 nan 0.000 0.485 67 T N 2.336 116.946 114.554 0.093 0.000 2.937 67 T HA 0.659 5.029 4.350 0.034 0.000 0.297 67 T C 0.793 175.532 174.700 0.065 0.000 0.991 67 T CA 0.150 62.296 62.100 0.075 0.000 0.990 67 T CB 1.212 70.128 68.868 0.079 0.000 0.991 67 T HN 1.005 nan 8.240 nan 0.000 0.440 68 G N 3.314 112.146 108.800 0.053 0.000 2.651 68 G HA2 -0.365 3.615 3.960 0.034 0.000 0.315 68 G HA3 -0.365 3.615 3.960 0.034 0.000 0.315 68 G C 1.158 176.089 174.900 0.051 0.000 1.258 68 G CA 1.080 46.208 45.100 0.046 0.000 1.002 68 G HN 1.302 nan 8.290 nan 0.000 0.551 69 T N -2.193 112.390 114.554 0.050 0.000 3.107 69 T HA 0.456 4.826 4.350 0.034 0.000 0.249 69 T C 0.801 175.544 174.700 0.072 0.000 1.096 69 T CA 1.369 63.502 62.100 0.054 0.000 1.012 69 T CB 0.100 68.993 68.868 0.042 0.000 0.977 69 T HN 0.709 nan 8.240 nan 0.000 0.527 70 T N 2.903 117.504 114.554 0.079 0.000 2.749 70 T HA 0.472 4.842 4.350 0.034 0.000 0.287 70 T C -0.417 174.360 174.700 0.128 0.000 0.970 70 T CA -0.351 61.808 62.100 0.099 0.000 0.980 70 T CB 1.398 70.316 68.868 0.082 0.000 0.924 70 T HN 0.171 nan 8.240 nan 0.000 0.456 71 T N 3.636 118.299 114.554 0.181 0.000 2.771 71 T HA 0.466 4.837 4.350 0.034 0.000 0.281 71 T C 0.106 174.934 174.700 0.213 0.000 0.982 71 T CA -0.563 61.654 62.100 0.195 0.000 0.978 71 T CB 1.014 70.010 68.868 0.214 0.000 0.930 71 T HN 0.472 nan 8.240 nan 0.000 0.447 72 T N 3.263 117.889 114.554 0.121 0.000 2.794 72 T HA 0.363 4.734 4.350 0.034 0.000 0.280 72 T C -0.155 174.434 174.700 -0.184 0.000 0.987 72 T CA -0.723 61.356 62.100 -0.036 0.000 0.993 72 T CB 1.494 70.316 68.868 -0.077 0.000 0.939 72 T HN 0.614 nan 8.240 nan 0.000 0.449 73 E N 2.294 122.322 120.200 -0.287 0.000 2.249 73 E HA 0.319 4.689 4.350 0.034 0.000 0.280 73 E C -1.320 174.941 176.600 -0.565 0.000 1.016 73 E CA -0.756 55.400 56.400 -0.408 0.000 0.830 73 E CB 0.897 30.493 29.700 -0.173 0.000 1.081 73 E HN 0.579 nan 8.360 nan 0.000 0.395 74 W N 3.524 124.820 121.300 -0.007 0.000 2.702 74 W HA 0.420 5.116 4.660 0.060 0.000 0.331 74 W C -0.960 175.805 176.519 0.409 0.000 1.049 74 W CA -0.704 56.795 57.345 0.256 0.000 1.230 74 W CB 1.482 31.172 29.460 0.383 0.000 1.408 74 W HN 0.403 nan 8.180 nan 0.000 0.492 75 C N 3.298 122.993 119.300 0.659 0.000 2.345 75 C HA 0.409 4.889 4.460 0.034 0.000 0.323 75 C C -0.491 174.587 174.990 0.147 0.000 1.276 75 C CA -0.739 58.495 59.018 0.359 0.000 1.543 75 C CB 0.490 28.342 27.740 0.188 0.000 2.211 75 C HN 0.732 nan 8.230 nan 0.000 0.493 76 W N 4.272 125.299 121.300 -0.454 0.000 2.376 76 W HA 0.383 5.046 4.660 0.005 0.000 0.312 76 W C -0.910 175.301 176.519 -0.513 0.000 1.060 76 W CA -0.018 56.809 57.345 -0.862 0.000 1.221 76 W CB 1.141 29.755 29.460 -1.409 0.000 1.281 76 W HN 0.720 nan 8.180 nan 0.000 0.456 77 D N 3.644 123.448 120.400 -0.993 0.000 2.760 77 D HA 0.222 4.883 4.640 0.034 0.000 0.314 77 D C 1.255 176.995 176.300 -0.933 0.000 1.464 77 D CA 0.319 53.876 54.000 -0.738 0.000 0.797 77 D CB 0.925 41.579 40.800 -0.244 0.000 1.149 77 D HN 0.776 nan 8.370 nan 0.000 0.455 78 G N 2.037 109.890 108.800 -1.579 0.000 2.231 78 G HA2 -0.234 3.746 3.960 0.034 0.000 0.206 78 G HA3 -0.234 3.746 3.960 0.034 0.000 0.206 78 G C 0.275 174.601 174.900 -0.955 0.000 0.996 78 G CA -0.278 44.244 45.100 -0.962 0.000 0.645 78 G HN 0.254 nan 8.290 nan 0.000 0.498 79 N N -0.111 117.840 118.700 -1.248 0.000 2.785 79 N HA 0.600 5.361 4.740 0.034 0.000 0.224 79 N C 0.168 175.306 175.510 -0.620 0.000 1.448 79 N CA 1.657 54.277 53.050 -0.717 0.000 0.748 79 N CB 0.333 38.609 38.487 -0.352 0.000 1.385 79 N HN 1.813 nan 8.380 nan 0.000 0.538 80 G N 0.742 109.120 108.800 -0.702 0.000 2.663 80 G HA2 -0.169 3.811 3.960 0.034 0.000 0.686 80 G HA3 -0.169 3.811 3.960 0.034 0.000 0.686 80 G C -1.266 173.524 174.900 -0.184 0.000 1.288 80 G CA -0.850 44.159 45.100 -0.151 0.000 0.836 80 G HN 0.204 nan 8.290 nan 0.000 0.584 81 W N 0.858 122.281 121.300 0.205 0.000 2.391 81 W HA 0.620 5.279 4.660 -0.002 0.000 0.311 81 W C 0.870 177.561 176.519 0.286 0.000 1.087 81 W CA 0.234 57.755 57.345 0.292 0.000 1.209 81 W CB 2.079 31.714 29.460 0.291 0.000 1.273 81 W HN 0.854 nan 8.180 nan 0.000 0.482 82 T N -0.058 114.811 114.554 0.524 0.000 2.908 82 T HA 0.433 4.803 4.350 0.034 0.000 0.290 82 T C -0.572 174.354 174.700 0.377 0.000 1.034 82 T CA -1.277 61.060 62.100 0.396 0.000 1.010 82 T CB 1.820 70.787 68.868 0.164 0.000 1.068 82 T HN 0.367 nan 8.240 nan 0.000 0.481 83 K N 1.361 121.835 120.400 0.125 0.000 2.379 83 K HA 0.441 4.781 4.320 0.034 0.000 0.284 83 K C 0.677 177.183 176.600 -0.157 0.000 1.044 83 K CA -0.353 55.714 56.287 -0.365 0.000 0.974 83 K CB -0.068 32.162 32.500 -0.450 0.000 0.962 83 K HN 0.852 nan 8.250 nan 0.000 0.474 84 G N 1.894 110.587 108.800 -0.179 0.000 2.547 84 G HA2 0.371 4.352 3.960 0.034 0.000 0.291 84 G HA3 0.371 4.352 3.960 0.034 0.000 0.291 84 G C 0.601 175.496 174.900 -0.008 0.000 1.211 84 G CA -0.179 44.902 45.100 -0.031 0.000 0.950 84 G HN 0.757 nan 8.290 nan 0.000 0.504 85 A N -0.623 122.228 122.820 0.053 0.000 2.168 85 A HA 0.113 4.453 4.320 0.034 0.000 0.215 85 A C 0.965 178.594 177.584 0.075 0.000 1.152 85 A CA 0.180 52.244 52.037 0.045 0.000 0.716 85 A CB -0.702 18.323 19.000 0.042 0.000 0.794 85 A HN 0.667 nan 8.150 nan 0.000 0.465 86 Y N 2.305 122.623 120.300 0.029 0.000 2.811 86 Y HA 0.216 4.786 4.550 0.034 0.000 0.334 86 Y C 0.799 176.713 175.900 0.023 0.000 1.247 86 Y CA 1.066 59.204 58.100 0.063 0.000 1.526 86 Y CB 0.381 38.948 38.460 0.179 0.000 1.284 86 Y HN 0.293 nan 8.280 nan 0.000 0.586 87 T N 2.058 116.250 114.554 -0.603 0.000 2.883 87 T HA 0.831 5.202 4.350 0.034 0.000 0.296 87 T C -0.857 173.378 174.700 -0.775 0.000 1.117 87 T CA -0.498 61.316 62.100 -0.477 0.000 1.006 87 T CB 1.464 70.204 68.868 -0.212 0.000 1.191 87 T HN 0.799 nan 8.240 nan 0.000 0.508 88 S N 0.018 115.499 115.700 -0.366 0.000 2.607 88 S HA 0.836 5.326 4.470 0.034 0.000 0.273 88 S C -0.208 174.341 174.600 -0.084 0.000 1.148 88 S CA -0.730 57.339 58.200 -0.219 0.000 0.833 88 S CB 1.352 64.512 63.200 -0.067 0.000 1.130 88 S HN 1.300 nan 8.310 nan 0.000 0.470 89 T N 0.000 114.521 114.554 -0.054 0.000 3.816 89 T HA 0.000 4.370 4.350 0.034 0.000 0.228 89 T CA 0.000 62.085 62.100 -0.024 0.000 1.349 89 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 89 T HN 0.000 nan 8.240 nan 0.000 0.658