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 3df3_1_T DATA FIRST_RESID 2 DATA SEQUENCE NIKSAKKRAI QSEKARKHNA SRRSMMRTFI KKVYAAIEAG DKAAAQKAFN DATA SEQUENCE EMQPIVDRQA AKGLIHKNKA ARHKANLTAQ INKLA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.511 175.510 0.001 0.000 1.280 2 N CA 0.000 53.051 53.050 0.001 0.000 0.885 2 N CB 0.000 38.488 38.487 0.001 0.000 1.341 3 I N 0.520 121.091 120.570 0.001 0.000 2.755 3 I HA 0.356 4.526 4.170 -0.000 0.000 0.303 3 I C 0.175 176.292 176.117 0.000 0.000 1.168 3 I CA 0.436 61.736 61.300 0.001 0.000 1.588 3 I CB -0.731 37.269 38.000 0.000 0.000 1.509 3 I HN 0.241 nan 8.210 nan 0.000 0.734 4 K N 3.353 123.753 120.400 0.000 0.000 2.600 4 K HA 0.174 4.494 4.320 -0.000 0.000 0.262 4 K C 0.643 177.243 176.600 0.000 0.000 0.935 4 K CA 0.240 56.527 56.287 0.000 0.000 0.866 4 K CB 2.154 34.654 32.500 0.000 0.000 1.354 4 K HN 0.487 nan 8.250 nan 0.000 0.419 5 S N 0.900 116.600 115.700 -0.000 0.000 2.383 5 S HA -0.175 4.295 4.470 -0.000 0.000 0.229 5 S C 1.606 176.206 174.600 -0.000 0.000 1.030 5 S CA 1.396 59.596 58.200 -0.000 0.000 1.002 5 S CB -0.172 63.028 63.200 -0.000 0.000 0.829 5 S HN 0.596 nan 8.310 nan 0.000 0.467 6 A N 2.221 125.041 122.820 -0.000 0.000 2.248 6 A HA 0.061 4.381 4.320 -0.000 0.000 0.210 6 A C 2.005 179.589 177.584 0.000 0.000 1.174 6 A CA 1.151 53.188 52.037 -0.000 0.000 0.750 6 A CB -0.793 18.207 19.000 -0.000 0.000 0.780 6 A HN 0.718 nan 8.150 nan 0.000 0.478 7 K N 1.038 121.438 120.400 0.000 0.000 2.107 7 K HA -0.316 4.004 4.320 -0.000 0.000 0.211 7 K C 1.915 178.516 176.600 0.001 0.000 1.049 7 K CA 2.146 58.434 56.287 0.001 0.000 0.927 7 K CB -0.348 32.152 32.500 0.001 0.000 0.714 7 K HN 0.414 nan 8.250 nan 0.000 0.452 8 K N 0.680 121.080 120.400 0.000 0.000 2.163 8 K HA -0.285 4.035 4.320 -0.000 0.000 0.210 8 K C 2.219 178.819 176.600 0.001 0.000 1.048 8 K CA 2.094 58.381 56.287 0.000 0.000 0.928 8 K CB -0.190 32.309 32.500 -0.001 0.000 0.716 8 K HN 0.124 nan 8.250 nan 0.000 0.459 9 R N 0.229 120.729 120.500 0.001 0.000 2.113 9 R HA -0.185 4.155 4.340 -0.000 0.000 0.244 9 R C 2.081 178.383 176.300 0.003 0.000 1.142 9 R CA 1.856 57.957 56.100 0.001 0.000 0.953 9 R CB -0.797 29.504 30.300 0.001 0.000 0.860 9 R HN 0.413 nan 8.270 nan 0.000 0.438 10 A N 0.348 123.170 122.820 0.003 0.000 1.903 10 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 10 A C 2.219 179.806 177.584 0.005 0.000 1.191 10 A CA 2.110 54.149 52.037 0.004 0.000 0.638 10 A CB -0.741 18.261 19.000 0.003 0.000 0.823 10 A HN 0.403 nan 8.150 nan 0.000 0.451 11 I N -1.339 119.233 120.570 0.004 0.000 2.286 11 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 11 I C 2.763 178.883 176.117 0.005 0.000 1.104 11 I CA 1.551 62.854 61.300 0.005 0.000 1.397 11 I CB -0.590 37.412 38.000 0.003 0.000 1.072 11 I HN 0.492 nan 8.210 nan 0.000 0.417 12 Q N 1.285 121.086 119.800 0.002 0.000 2.077 12 Q HA -0.281 4.059 4.340 -0.000 0.000 0.206 12 Q C 2.407 178.409 176.000 0.004 0.000 0.989 12 Q CA 3.020 58.823 55.803 0.000 0.000 0.853 12 Q CB -0.087 28.650 28.738 -0.002 0.000 0.907 12 Q HN 0.602 nan 8.270 nan 0.000 0.418 13 S N -0.113 115.591 115.700 0.007 0.000 2.370 13 S HA -0.229 4.241 4.470 -0.000 0.000 0.226 13 S C 1.808 176.418 174.600 0.017 0.000 1.033 13 S CA 1.312 59.519 58.200 0.011 0.000 1.011 13 S CB -0.479 62.727 63.200 0.011 0.000 0.852 13 S HN 0.361 nan 8.310 nan 0.000 0.457 14 E N 1.643 121.853 120.200 0.016 0.000 2.070 14 E HA -0.127 4.223 4.350 -0.000 0.000 0.197 14 E C 2.177 178.795 176.600 0.029 0.000 1.004 14 E CA 1.115 57.527 56.400 0.020 0.000 0.805 14 E CB -0.325 29.385 29.700 0.016 0.000 0.744 14 E HN 0.450 nan 8.360 nan 0.000 0.451 15 K N 0.150 120.564 120.400 0.022 0.000 2.074 15 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 15 K C 1.994 178.621 176.600 0.045 0.000 1.048 15 K CA 1.238 57.540 56.287 0.025 0.000 0.926 15 K CB -0.464 32.037 32.500 0.002 0.000 0.713 15 K HN 0.136 nan 8.250 nan 0.000 0.444 16 A N 1.398 124.238 122.820 0.034 0.000 1.897 16 A HA -0.138 4.183 4.320 -0.000 0.000 0.215 16 A C 2.273 179.911 177.584 0.090 0.000 1.181 16 A CA 1.085 53.154 52.037 0.055 0.000 0.620 16 A CB -0.353 18.665 19.000 0.030 0.000 0.821 16 A HN 0.139 nan 8.150 nan 0.000 0.443 17 R N 0.601 121.137 120.500 0.060 0.000 2.088 17 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 17 R C 1.944 178.279 176.300 0.058 0.000 1.136 17 R CA 2.186 58.316 56.100 0.051 0.000 0.926 17 R CB -0.579 29.741 30.300 0.033 0.000 0.837 17 R HN 0.575 nan 8.270 nan 0.000 0.429 18 K N -0.684 119.751 120.400 0.059 0.000 2.113 18 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 18 K C 2.230 178.871 176.600 0.068 0.000 1.047 18 K CA 1.539 57.858 56.287 0.053 0.000 0.928 18 K CB -0.460 32.071 32.500 0.052 0.000 0.716 18 K HN 0.463 nan 8.250 nan 0.000 0.446 19 H N 1.228 120.304 119.070 0.009 0.000 2.294 19 H HA -0.026 4.530 4.556 -0.000 0.000 0.306 19 H C 1.725 177.060 175.328 0.012 0.000 1.065 19 H CA 1.471 57.524 56.048 0.010 0.000 1.343 19 H CB 0.155 29.922 29.762 0.008 0.000 1.396 19 H HN 0.104 nan 8.280 nan 0.000 0.506 20 N N 0.723 119.505 118.700 0.135 0.000 2.060 20 N HA -0.181 4.559 4.740 -0.000 0.000 0.195 20 N C 2.051 177.558 175.510 -0.004 0.000 1.028 20 N CA 1.865 54.957 53.050 0.069 0.000 0.861 20 N CB -0.598 37.938 38.487 0.081 0.000 1.029 20 N HN 0.448 nan 8.380 nan 0.000 0.428 21 A N 0.516 123.337 122.820 0.002 0.000 1.852 21 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 21 A C 2.383 179.947 177.584 -0.032 0.000 1.215 21 A CA 3.023 55.056 52.037 -0.008 0.000 0.641 21 A CB -1.512 17.489 19.000 0.001 0.000 0.838 21 A HN 0.493 nan 8.150 nan 0.000 0.450 22 S N 0.230 115.893 115.700 -0.061 0.000 2.378 22 S HA -0.321 4.149 4.470 -0.000 0.000 0.229 22 S C 1.991 176.543 174.600 -0.079 0.000 1.052 22 S CA 1.707 59.862 58.200 -0.076 0.000 1.084 22 S CB -0.695 62.437 63.200 -0.113 0.000 0.950 22 S HN 0.582 nan 8.310 nan 0.000 0.440 23 R N 1.478 121.895 120.500 -0.137 0.000 2.083 23 R HA 0.061 4.401 4.340 -0.000 0.000 0.237 23 R C 2.577 178.862 176.300 -0.026 0.000 1.137 23 R CA 1.410 57.451 56.100 -0.097 0.000 0.951 23 R CB -1.082 29.139 30.300 -0.131 0.000 0.851 23 R HN 0.535 nan 8.270 nan 0.000 0.434 24 R N 0.796 121.286 120.500 -0.016 0.000 2.097 24 R HA -0.118 4.222 4.340 -0.000 0.000 0.236 24 R C 2.388 178.703 176.300 0.025 0.000 1.135 24 R CA 2.191 58.298 56.100 0.013 0.000 0.934 24 R CB -0.171 30.137 30.300 0.014 0.000 0.846 24 R HN 0.189 nan 8.270 nan 0.000 0.431 25 S N 0.933 116.641 115.700 0.014 0.000 2.359 25 S HA -0.249 4.221 4.470 -0.000 0.000 0.223 25 S C 1.828 176.450 174.600 0.036 0.000 1.039 25 S CA 1.676 59.887 58.200 0.018 0.000 1.042 25 S CB -0.391 62.811 63.200 0.002 0.000 0.915 25 S HN 0.371 nan 8.310 nan 0.000 0.439 26 M N 1.570 121.198 119.600 0.047 0.000 2.110 26 M HA -0.169 4.311 4.480 -0.000 0.000 0.257 26 M C 2.180 178.597 176.300 0.196 0.000 1.071 26 M CA 1.907 57.274 55.300 0.112 0.000 1.096 26 M CB -0.933 31.743 32.600 0.126 0.000 1.300 26 M HN 0.455 nan 8.290 nan 0.000 0.411 27 M N 0.155 119.837 119.600 0.137 0.000 2.073 27 M HA -0.290 4.190 4.480 -0.000 0.000 0.258 27 M C 2.042 178.418 176.300 0.126 0.000 1.070 27 M CA 1.908 57.283 55.300 0.124 0.000 1.103 27 M CB -0.454 32.185 32.600 0.066 0.000 1.321 27 M HN 0.292 nan 8.290 nan 0.000 0.405 28 R N 0.208 120.766 120.500 0.096 0.000 2.094 28 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 28 R C 2.257 178.597 176.300 0.066 0.000 1.137 28 R CA 2.402 58.550 56.100 0.080 0.000 0.943 28 R CB -1.820 28.516 30.300 0.060 0.000 0.850 28 R HN 0.663 nan 8.270 nan 0.000 0.433 29 T N -0.903 113.680 114.554 0.049 0.000 2.746 29 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 29 T C 2.015 176.704 174.700 -0.020 0.000 1.039 29 T CA 1.183 63.279 62.100 -0.008 0.000 1.142 29 T CB -0.631 68.187 68.868 -0.082 0.000 0.866 29 T HN 0.106 nan 8.240 nan 0.000 0.444 30 F N 1.424 121.367 119.950 -0.011 0.000 2.171 30 F HA 0.121 4.648 4.527 0.000 0.000 0.300 30 F C 2.260 178.041 175.800 -0.033 0.000 1.090 30 F CA 0.932 58.917 58.000 -0.025 0.000 1.293 30 F CB -0.392 38.581 39.000 -0.045 0.000 1.013 30 F HN 0.114 nan 8.300 nan 0.000 0.486 31 I N -0.300 120.351 120.570 0.136 0.000 2.394 31 I HA -0.284 3.886 4.170 -0.000 0.000 0.251 31 I C 2.127 178.287 176.117 0.071 0.000 1.136 31 I CA 1.200 62.515 61.300 0.025 0.000 1.425 31 I CB -0.479 37.450 38.000 -0.118 0.000 1.079 31 I HN 0.067 nan 8.210 nan 0.000 0.425 32 K N 0.960 121.427 120.400 0.112 0.000 2.057 32 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 32 K C 2.037 178.779 176.600 0.237 0.000 1.049 32 K CA 1.005 57.447 56.287 0.258 0.000 0.931 32 K CB -0.163 32.484 32.500 0.245 0.000 0.714 32 K HN 0.199 nan 8.250 nan 0.000 0.440 33 K N 0.776 121.223 120.400 0.078 0.000 2.144 33 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 33 K C 2.114 178.687 176.600 -0.046 0.000 1.047 33 K CA 1.337 57.612 56.287 -0.021 0.000 0.927 33 K CB -0.679 31.826 32.500 0.009 0.000 0.716 33 K HN 0.055 nan 8.250 nan 0.000 0.454 34 V N 1.228 121.167 119.914 0.040 0.000 2.343 34 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 34 V C 2.348 178.460 176.094 0.031 0.000 1.051 34 V CA 2.023 64.355 62.300 0.054 0.000 1.036 34 V CB -0.936 30.952 31.823 0.109 0.000 0.654 34 V HN 0.321 nan 8.190 nan 0.000 0.451 35 Y N 2.100 122.413 120.300 0.021 0.000 2.128 35 Y HA -0.202 4.348 4.550 -0.000 0.000 0.284 35 Y C 2.355 178.262 175.900 0.012 0.000 1.154 35 Y CA 1.506 59.616 58.100 0.016 0.000 1.149 35 Y CB -1.212 37.255 38.460 0.012 0.000 0.976 35 Y HN 0.082 nan 8.280 nan 0.000 0.505 36 A N 1.775 123.903 122.820 -1.153 0.000 1.851 36 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 36 A C 2.600 179.973 177.584 -0.352 0.000 1.195 36 A CA 2.660 54.133 52.037 -0.941 0.000 0.622 36 A CB -1.702 16.835 19.000 -0.771 0.000 0.831 36 A HN 0.805 nan 8.150 nan 0.000 0.444 37 A N 0.005 122.690 122.820 -0.225 0.000 1.859 37 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 37 A C 2.106 179.648 177.584 -0.070 0.000 1.198 37 A CA 1.898 53.870 52.037 -0.107 0.000 0.629 37 A CB -0.693 18.274 19.000 -0.055 0.000 0.830 37 A HN 0.436 nan 8.150 nan 0.000 0.446 38 I N -0.223 120.320 120.570 -0.044 0.000 2.099 38 I HA -0.238 3.932 4.170 -0.000 0.000 0.239 38 I C 2.596 178.711 176.117 -0.003 0.000 1.066 38 I CA 2.013 63.309 61.300 -0.007 0.000 1.324 38 I CB -1.390 36.627 38.000 0.029 0.000 1.037 38 I HN 0.570 nan 8.210 nan 0.000 0.401 39 E N 1.014 121.218 120.200 0.006 0.000 2.023 39 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 39 E C 2.027 178.626 176.600 -0.002 0.000 1.003 39 E CA 1.817 58.236 56.400 0.032 0.000 0.809 39 E CB 0.007 29.768 29.700 0.102 0.000 0.755 39 E HN 0.431 nan 8.360 nan 0.000 0.449 40 A N 0.409 123.202 122.820 -0.045 0.000 2.248 40 A HA 0.152 4.472 4.320 -0.000 0.000 0.210 40 A C 1.028 178.594 177.584 -0.031 0.000 1.174 40 A CA 1.118 53.131 52.037 -0.041 0.000 0.750 40 A CB -0.691 18.266 19.000 -0.073 0.000 0.780 40 A HN 0.428 nan 8.150 nan 0.000 0.478 41 G N -0.600 108.184 108.800 -0.026 0.000 3.341 41 G HA2 0.024 3.984 3.960 -0.000 0.000 0.374 41 G HA3 0.024 3.984 3.960 -0.000 0.000 0.374 41 G C -0.559 174.327 174.900 -0.023 0.000 0.885 41 G CA 0.196 45.285 45.100 -0.019 0.000 0.740 41 G HN 0.657 nan 8.290 nan 0.000 0.390 42 D N 2.593 122.979 120.400 -0.022 0.000 3.198 42 D HA 0.003 4.643 4.640 -0.000 0.000 0.237 42 D C 1.686 177.976 176.300 -0.016 0.000 1.468 42 D CA 0.019 54.007 54.000 -0.021 0.000 0.948 42 D CB -0.207 40.576 40.800 -0.028 0.000 1.479 42 D HN 0.521 nan 8.370 nan 0.000 0.611 43 K N 0.270 120.661 120.400 -0.015 0.000 2.293 43 K HA -0.168 4.152 4.320 -0.000 0.000 0.204 43 K C 1.287 177.881 176.600 -0.010 0.000 1.045 43 K CA 1.276 57.554 56.287 -0.015 0.000 0.933 43 K CB -0.594 31.895 32.500 -0.018 0.000 0.736 43 K HN 0.223 nan 8.250 nan 0.000 0.463 44 A N 1.969 124.784 122.820 -0.008 0.000 1.819 44 A HA 0.153 4.473 4.320 -0.000 0.000 0.215 44 A C 2.627 180.215 177.584 0.006 0.000 1.226 44 A CA 2.094 54.130 52.037 -0.002 0.000 0.608 44 A CB -1.245 17.753 19.000 -0.003 0.000 0.877 44 A HN 0.450 nan 8.150 nan 0.000 0.452 45 A N -0.349 122.472 122.820 0.002 0.000 1.986 45 A HA 0.094 4.414 4.320 -0.000 0.000 0.220 45 A C 2.428 180.025 177.584 0.021 0.000 1.171 45 A CA 2.363 54.405 52.037 0.007 0.000 0.640 45 A CB -1.119 17.876 19.000 -0.009 0.000 0.811 45 A HN 1.152 nan 8.150 nan 0.000 0.451 46 A N -0.703 122.125 122.820 0.014 0.000 1.842 46 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 46 A C 2.140 179.766 177.584 0.070 0.000 1.206 46 A CA 1.775 53.830 52.037 0.030 0.000 0.630 46 A CB -0.806 18.197 19.000 0.006 0.000 0.839 46 A HN 0.602 nan 8.150 nan 0.000 0.447 47 Q N -0.910 118.914 119.800 0.041 0.000 2.096 47 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 47 Q C 2.229 178.305 176.000 0.126 0.000 0.982 47 Q CA 2.012 57.851 55.803 0.060 0.000 0.850 47 Q CB -0.244 28.498 28.738 0.007 0.000 0.901 47 Q HN 0.628 nan 8.270 nan 0.000 0.422 48 K N 0.986 121.433 120.400 0.079 0.000 2.020 48 K HA -0.189 4.131 4.320 -0.000 0.000 0.212 48 K C 1.795 178.451 176.600 0.094 0.000 1.050 48 K CA 1.804 58.135 56.287 0.073 0.000 0.929 48 K CB -0.510 32.017 32.500 0.046 0.000 0.714 48 K HN 0.177 nan 8.250 nan 0.000 0.443 49 A N -0.545 122.334 122.820 0.099 0.000 2.067 49 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 49 A C 2.074 179.728 177.584 0.117 0.000 1.158 49 A CA 1.157 53.257 52.037 0.105 0.000 0.661 49 A CB -0.769 18.284 19.000 0.088 0.000 0.801 49 A HN 0.507 nan 8.150 nan 0.000 0.452 50 F N 2.480 122.436 119.950 0.010 0.000 2.039 50 F HA -0.215 4.312 4.527 -0.000 0.000 0.294 50 F C 1.853 177.647 175.800 -0.011 0.000 1.130 50 F CA 2.183 60.183 58.000 -0.000 0.000 1.189 50 F CB -0.416 38.583 39.000 -0.003 0.000 0.983 50 F HN 0.387 nan 8.300 nan 0.000 0.471 51 N N 0.269 119.063 118.700 0.157 0.000 2.585 51 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 51 N C 1.464 176.926 175.510 -0.080 0.000 1.102 51 N CA 1.027 54.087 53.050 0.016 0.000 0.920 51 N CB -0.800 37.761 38.487 0.124 0.000 0.963 51 N HN 0.626 nan 8.380 nan 0.000 0.447 52 E N 0.827 120.990 120.200 -0.063 0.000 2.285 52 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 52 E C 1.292 177.770 176.600 -0.203 0.000 0.997 52 E CA 0.984 57.339 56.400 -0.075 0.000 0.845 52 E CB 0.077 29.797 29.700 0.032 0.000 0.782 52 E HN 0.634 nan 8.360 nan 0.000 0.491 53 M N -1.351 118.105 119.600 -0.240 0.000 2.296 53 M HA 0.196 4.676 4.480 -0.000 0.000 0.291 53 M C 1.962 178.060 176.300 -0.336 0.000 1.013 53 M CA 0.208 55.325 55.300 -0.305 0.000 1.089 53 M CB 0.192 32.691 32.600 -0.170 0.000 1.677 53 M HN -0.143 nan 8.290 nan 0.000 0.584 54 Q N 2.428 121.965 119.800 -0.439 0.000 2.118 54 Q HA -0.160 4.180 4.340 -0.000 0.000 0.211 54 Q C -0.764 175.089 176.000 -0.244 0.000 0.998 54 Q CA 2.880 58.423 55.803 -0.433 0.000 0.872 54 Q CB -1.223 27.249 28.738 -0.443 0.000 0.925 54 Q HN 0.454 nan 8.270 nan 0.000 0.414 55 P HA -0.131 nan 4.420 nan 0.000 0.216 55 P C 1.410 178.611 177.300 -0.165 0.000 1.153 55 P CA 1.263 64.269 63.100 -0.156 0.000 0.844 55 P CB -0.202 31.412 31.700 -0.143 0.000 0.787 56 I N 0.539 120.976 120.570 -0.222 0.000 2.118 56 I HA -0.247 3.923 4.170 -0.000 0.000 0.241 56 I C 2.708 178.742 176.117 -0.138 0.000 1.070 56 I CA 1.916 63.085 61.300 -0.219 0.000 1.327 56 I CB -1.254 36.543 38.000 -0.338 0.000 1.034 56 I HN -0.136 nan 8.210 nan 0.000 0.405 57 V N -0.913 118.924 119.914 -0.128 0.000 2.261 57 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 57 V C 2.072 178.130 176.094 -0.059 0.000 1.047 57 V CA 2.037 64.299 62.300 -0.064 0.000 1.015 57 V CB -1.033 30.763 31.823 -0.045 0.000 0.642 57 V HN 0.323 nan 8.190 nan 0.000 0.446 58 D N 0.514 120.867 120.400 -0.078 0.000 2.106 58 D HA -0.233 4.407 4.640 -0.000 0.000 0.191 58 D C 2.288 178.537 176.300 -0.085 0.000 0.997 58 D CA 2.369 56.328 54.000 -0.068 0.000 0.834 58 D CB -0.344 40.416 40.800 -0.066 0.000 0.956 58 D HN 0.554 nan 8.370 nan 0.000 0.448 59 R N 0.616 121.062 120.500 -0.089 0.000 2.070 59 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 59 R C 1.994 178.238 176.300 -0.093 0.000 1.138 59 R CA 1.285 57.332 56.100 -0.088 0.000 0.936 59 R CB -0.109 30.143 30.300 -0.081 0.000 0.839 59 R HN 0.031 nan 8.270 nan 0.000 0.429 60 Q N -0.160 119.594 119.800 -0.076 0.000 2.449 60 Q HA -0.141 4.199 4.340 -0.000 0.000 0.214 60 Q C 1.587 177.538 176.000 -0.082 0.000 0.986 60 Q CA 1.575 57.343 55.803 -0.058 0.000 0.893 60 Q CB -0.071 28.648 28.738 -0.031 0.000 0.940 60 Q HN 0.531 nan 8.270 nan 0.000 0.477 61 A N -0.008 122.735 122.820 -0.128 0.000 1.920 61 A HA 0.276 4.596 4.320 -0.000 0.000 0.209 61 A C 2.253 179.503 177.584 -0.557 0.000 1.229 61 A CA 0.889 52.799 52.037 -0.212 0.000 0.671 61 A CB -0.618 18.315 19.000 -0.112 0.000 0.886 61 A HN 0.282 nan 8.150 nan 0.000 0.461 62 A N -0.419 122.162 122.820 -0.399 0.000 2.009 62 A HA -0.169 4.151 4.320 -0.000 0.000 0.222 62 A C 1.251 178.579 177.584 -0.428 0.000 1.175 62 A CA 1.726 53.518 52.037 -0.408 0.000 0.651 62 A CB -0.271 18.632 19.000 -0.162 0.000 0.815 62 A HN 0.222 nan 8.150 nan 0.000 0.459 63 K N -0.329 119.894 120.400 -0.294 0.000 2.901 63 K HA 0.409 4.729 4.320 -0.000 0.000 0.199 63 K C 0.819 177.392 176.600 -0.046 0.000 1.140 63 K CA 0.473 56.691 56.287 -0.114 0.000 1.030 63 K CB -0.239 32.235 32.500 -0.043 0.000 1.437 63 K HN 0.633 nan 8.250 nan 0.000 0.552 64 G N 1.256 110.075 108.800 0.032 0.000 2.550 64 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.277 64 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.277 64 G C 0.492 175.441 174.900 0.082 0.000 1.190 64 G CA 0.222 45.440 45.100 0.197 0.000 0.971 64 G HN 0.481 nan 8.290 nan 0.000 0.559 65 L N -2.454 118.815 121.223 0.077 0.000 3.640 65 L HA -0.300 4.040 4.340 -0.000 0.000 0.053 65 L C 1.905 178.808 176.870 0.056 0.000 4.284 65 L CA 4.059 58.931 54.840 0.054 0.000 0.728 65 L CB -1.728 40.350 42.059 0.032 0.000 3.467 65 L HN 1.411 nan 8.230 nan 0.000 0.808 66 I N -1.319 119.278 120.570 0.045 0.000 2.726 66 I HA 0.193 4.363 4.170 -0.000 0.000 0.243 66 I C 1.475 177.659 176.117 0.112 0.000 1.082 66 I CA 1.436 62.766 61.300 0.050 0.000 1.447 66 I CB -0.268 37.749 38.000 0.028 0.000 1.250 66 I HN 0.648 nan 8.210 nan 0.000 0.453 67 H N 1.589 120.662 119.070 0.005 0.000 1.458 67 H HA -0.237 4.319 4.556 0.000 0.000 0.093 67 H C 0.386 175.713 175.328 -0.003 0.000 2.098 67 H CA 1.119 57.168 56.048 0.002 0.000 1.898 67 H CB -0.242 29.521 29.762 0.002 0.000 2.253 67 H HN 0.151 nan 8.280 nan 0.000 0.960 68 K N -1.620 118.939 120.400 0.264 0.000 1.394 68 K HA -0.226 4.094 4.320 -0.000 0.000 0.710 68 K C 1.252 177.898 176.600 0.077 0.000 1.860 68 K CA 1.026 57.373 56.287 0.101 0.000 1.178 68 K CB -1.208 31.317 32.500 0.042 0.000 2.111 68 K HN 0.775 nan 8.250 nan 0.000 0.526 69 N N 1.317 120.041 118.700 0.040 0.000 2.289 69 N HA -0.170 4.570 4.740 -0.000 0.000 0.184 69 N C 1.640 177.162 175.510 0.021 0.000 1.016 69 N CA 1.449 54.518 53.050 0.031 0.000 0.872 69 N CB -0.124 38.374 38.487 0.019 0.000 0.973 69 N HN 0.369 nan 8.380 nan 0.000 0.433 70 K N 1.809 122.207 120.400 -0.002 0.000 2.031 70 K HA -0.280 4.040 4.320 -0.000 0.000 0.228 70 K C 1.909 178.494 176.600 -0.024 0.000 1.050 70 K CA 2.245 58.497 56.287 -0.058 0.000 0.980 70 K CB -0.877 31.589 32.500 -0.056 0.000 0.738 70 K HN 0.164 nan 8.250 nan 0.000 0.451 71 A N 0.037 122.881 122.820 0.040 0.000 1.865 71 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 71 A C 2.402 180.052 177.584 0.110 0.000 1.191 71 A CA 2.877 54.973 52.037 0.098 0.000 0.623 71 A CB -1.432 17.598 19.000 0.049 0.000 0.826 71 A HN 0.589 nan 8.150 nan 0.000 0.444 72 A N 0.921 123.786 122.820 0.075 0.000 1.859 72 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 72 A C 2.245 179.891 177.584 0.104 0.000 1.209 72 A CA 2.725 54.809 52.037 0.079 0.000 0.639 72 A CB -0.788 18.247 19.000 0.059 0.000 0.835 72 A HN 0.753 nan 8.150 nan 0.000 0.450 73 R N -1.387 119.164 120.500 0.085 0.000 2.120 73 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 73 R C 2.033 178.429 176.300 0.161 0.000 1.123 73 R CA 1.891 58.047 56.100 0.092 0.000 0.975 73 R CB -0.990 29.339 30.300 0.049 0.000 0.866 73 R HN 0.770 nan 8.270 nan 0.000 0.446 74 H N 0.319 119.422 119.070 0.055 0.000 2.457 74 H HA -0.075 4.481 4.556 0.000 0.000 0.297 74 H C 1.318 176.707 175.328 0.101 0.000 1.092 74 H CA 1.488 57.573 56.048 0.061 0.000 1.309 74 H CB 0.291 30.074 29.762 0.036 0.000 1.382 74 H HN 0.320 nan 8.280 nan 0.000 0.535 75 K N -0.038 120.503 120.400 0.235 0.000 2.056 75 K HA 0.075 4.395 4.320 -0.000 0.000 0.205 75 K C 2.397 179.160 176.600 0.272 0.000 1.035 75 K CA 0.611 57.073 56.287 0.292 0.000 0.955 75 K CB -0.121 32.532 32.500 0.256 0.000 0.769 75 K HN 0.121 nan 8.250 nan 0.000 0.447 76 A N 3.063 125.989 122.820 0.177 0.000 1.887 76 A HA -0.401 3.919 4.320 -0.000 0.000 0.225 76 A C 1.887 179.521 177.584 0.084 0.000 1.464 76 A CA 3.027 55.128 52.037 0.108 0.000 0.717 76 A CB -1.652 17.397 19.000 0.082 0.000 0.848 76 A HN 0.587 nan 8.150 nan 0.000 0.477 77 N N 0.762 119.519 118.700 0.096 0.000 2.091 77 N HA -0.196 4.544 4.740 -0.000 0.000 0.193 77 N C 1.468 177.020 175.510 0.069 0.000 1.021 77 N CA 2.240 55.337 53.050 0.078 0.000 0.862 77 N CB -1.034 37.510 38.487 0.094 0.000 1.018 77 N HN 0.582 nan 8.380 nan 0.000 0.429 78 L N -0.062 121.229 121.223 0.114 0.000 1.970 78 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 78 L C 2.384 179.232 176.870 -0.037 0.000 1.071 78 L CA 2.024 56.928 54.840 0.106 0.000 0.751 78 L CB -1.228 41.006 42.059 0.292 0.000 0.889 78 L HN 0.266 nan 8.230 nan 0.000 0.432 79 T N 0.113 114.575 114.554 -0.154 0.000 2.635 79 T HA -0.268 4.082 4.350 -0.000 0.000 0.267 79 T C 1.925 176.537 174.700 -0.147 0.000 1.040 79 T CA 1.598 63.512 62.100 -0.310 0.000 1.156 79 T CB -0.447 68.232 68.868 -0.315 0.000 0.863 79 T HN 0.476 nan 8.240 nan 0.000 0.430 80 A N 0.916 123.694 122.820 -0.070 0.000 2.076 80 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 80 A C 2.227 179.792 177.584 -0.031 0.000 1.160 80 A CA 1.527 53.541 52.037 -0.039 0.000 0.653 80 A CB -0.511 18.483 19.000 -0.010 0.000 0.801 80 A HN 0.601 nan 8.150 nan 0.000 0.455 81 Q N -0.947 118.836 119.800 -0.027 0.000 2.259 81 Q HA 0.110 4.450 4.340 -0.000 0.000 0.201 81 Q C 1.818 177.801 176.000 -0.027 0.000 0.938 81 Q CA 0.889 56.685 55.803 -0.012 0.000 0.872 81 Q CB -0.141 28.605 28.738 0.015 0.000 0.971 81 Q HN 0.938 nan 8.270 nan 0.000 0.494 82 I N -1.252 119.284 120.570 -0.057 0.000 3.456 82 I HA -0.032 4.138 4.170 -0.000 0.000 0.291 82 I C 0.713 176.790 176.117 -0.068 0.000 1.307 82 I CA 0.431 61.691 61.300 -0.066 0.000 1.333 82 I CB -0.065 37.868 38.000 -0.111 0.000 1.032 82 I HN -0.002 nan 8.210 nan 0.000 0.506 83 N N 1.791 120.456 118.700 -0.059 0.000 2.684 83 N HA 0.057 4.797 4.740 -0.000 0.000 0.220 83 N C 0.561 176.053 175.510 -0.031 0.000 1.037 83 N CA 0.474 53.494 53.050 -0.050 0.000 0.975 83 N CB -0.096 38.358 38.487 -0.054 0.000 1.426 83 N HN 0.131 nan 8.380 nan 0.000 0.450 84 K N 2.359 122.745 120.400 -0.024 0.000 3.233 84 K HA 0.151 4.471 4.320 -0.000 0.000 0.283 84 K C 1.070 177.664 176.600 -0.010 0.000 1.209 84 K CA 0.016 56.295 56.287 -0.014 0.000 1.197 84 K CB -0.717 31.777 32.500 -0.009 0.000 1.431 84 K HN 0.399 nan 8.250 nan 0.000 0.326 85 L N -4.714 116.501 121.223 -0.013 0.000 2.718 85 L HA 0.652 4.992 4.340 -0.000 0.000 0.247 85 L C 0.320 177.184 176.870 -0.010 0.000 1.028 85 L CA -0.373 54.462 54.840 -0.009 0.000 1.031 85 L CB 0.468 42.522 42.059 -0.009 0.000 1.910 85 L HN 0.013 nan 8.230 nan 0.000 0.526 86 A N 0.000 122.812 122.820 -0.014 0.000 2.254 86 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 86 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 86 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486