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 2uzc_1_B DATA FIRST_RESID 2 DATA SEQUENCE SNYSVSLVGP APWGFRLQGG KDFNMPLTIS SLKDGGKAAQ ANVRIGDVVL DATA SEQUENCE SIDGINAQGM THLEAQNKIK GCTGSLNMTL QRESDL 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 0.000 174.667 174.600 0.111 0.000 1.055 2 S CA 0.000 58.231 58.200 0.052 0.000 1.107 2 S CB 0.000 63.220 63.200 0.033 0.000 0.593 3 N N 1.738 120.506 118.700 0.112 0.000 2.319 3 N HA 0.855 5.593 4.740 -0.002 0.000 0.305 3 N C -1.019 174.607 175.510 0.193 0.000 1.103 3 N CA -0.347 52.773 53.050 0.117 0.000 0.815 3 N CB 1.558 40.060 38.487 0.024 0.000 1.288 3 N HN 0.574 nan 8.380 nan 0.000 0.493 4 Y N -2.411 117.864 120.300 -0.042 0.000 2.656 4 Y HA 0.741 5.290 4.550 -0.003 0.000 0.334 4 Y C -1.332 174.534 175.900 -0.056 0.000 1.179 4 Y CA -1.008 57.065 58.100 -0.045 0.000 1.050 4 Y CB 0.696 39.129 38.460 -0.045 0.000 1.308 4 Y HN 0.285 nan 8.280 nan 0.000 0.456 5 S N 1.151 116.837 115.700 -0.024 0.000 2.566 5 S HA 0.828 5.296 4.470 -0.002 0.000 0.298 5 S C -0.838 173.756 174.600 -0.010 0.000 1.083 5 S CA -0.424 57.706 58.200 -0.118 0.000 0.978 5 S CB 1.801 64.956 63.200 -0.075 0.000 1.073 5 S HN 1.276 nan 8.310 nan 0.000 0.491 6 V N -0.627 119.239 119.914 -0.081 0.000 3.001 6 V HA 0.964 5.083 4.120 -0.002 0.000 0.314 6 V C -0.486 175.562 176.094 -0.076 0.000 1.099 6 V CA -0.630 61.649 62.300 -0.035 0.000 0.989 6 V CB 1.937 33.738 31.823 -0.035 0.000 1.040 6 V HN 0.751 nan 8.190 nan 0.000 0.434 7 S N 3.136 118.807 115.700 -0.048 0.000 2.620 7 S HA 0.596 5.065 4.470 -0.002 0.000 0.244 7 S C -0.887 173.701 174.600 -0.021 0.000 1.192 7 S CA -0.590 57.577 58.200 -0.056 0.000 1.148 7 S CB 0.012 63.195 63.200 -0.029 0.000 1.106 7 S HN 0.771 nan 8.310 nan 0.000 0.474 8 L N 4.266 125.457 121.223 -0.053 0.000 2.290 8 L HA 0.512 4.851 4.340 -0.002 0.000 0.284 8 L C 0.062 177.046 176.870 0.190 0.000 1.078 8 L CA -0.948 53.935 54.840 0.072 0.000 0.815 8 L CB 1.338 43.458 42.059 0.102 0.000 1.162 8 L HN 0.266 nan 8.230 nan 0.000 0.435 9 V N 2.820 122.865 119.914 0.217 0.000 2.572 9 V HA 0.223 4.341 4.120 -0.002 0.000 0.291 9 V C 1.105 177.408 176.094 0.349 0.000 1.039 9 V CA -0.231 62.202 62.300 0.221 0.000 1.055 9 V CB 0.931 32.833 31.823 0.131 0.000 0.969 9 V HN 0.920 nan 8.190 nan 0.000 0.482 10 G N 5.701 114.710 108.800 0.348 0.000 2.616 10 G HA2 0.561 4.519 3.960 -0.002 0.000 0.268 10 G HA3 0.561 4.519 3.960 -0.002 0.000 0.268 10 G C -2.214 172.699 174.900 0.022 0.000 1.213 10 G CA -0.747 44.478 45.100 0.208 0.000 0.926 10 G HN 0.650 nan 8.290 nan 0.000 0.523 11 P HA 0.498 nan 4.420 nan 0.000 0.287 11 P C -0.089 176.808 177.300 -0.672 0.000 1.296 11 P CA -0.320 62.600 63.100 -0.300 0.000 0.811 11 P CB 1.090 32.671 31.700 -0.198 0.000 1.211 12 A N 0.445 122.620 122.820 -1.074 0.000 2.366 12 A HA 0.421 4.740 4.320 -0.002 0.000 0.250 12 A C -1.805 175.453 177.584 -0.543 0.000 1.099 12 A CA -0.743 50.562 52.037 -1.221 0.000 0.794 12 A CB -2.066 16.162 19.000 -1.287 0.000 1.056 12 A HN 0.462 nan 8.150 nan 0.000 0.499 13 P HA 0.051 nan 4.420 nan 0.000 0.265 13 P C -0.290 176.833 177.300 -0.296 0.000 1.193 13 P CA 0.165 63.051 63.100 -0.357 0.000 0.765 13 P CB 0.209 31.814 31.700 -0.158 0.000 0.823 14 W N 1.796 123.103 121.300 0.012 0.000 2.518 14 W HA 0.183 4.842 4.660 -0.001 0.000 0.273 14 W C 1.410 178.046 176.519 0.195 0.000 1.247 14 W CA 0.361 57.778 57.345 0.120 0.000 1.288 14 W CB -0.250 29.336 29.460 0.210 0.000 1.107 14 W HN 0.627 nan 8.180 nan 0.000 0.586 15 G N 0.464 109.427 108.800 0.271 0.000 2.164 15 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.212 15 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.212 15 G C -0.524 174.585 174.900 0.348 0.000 1.031 15 G CA -0.201 45.043 45.100 0.239 0.000 0.730 15 G HN 0.453 nan 8.290 nan 0.000 0.501 16 F N -2.072 117.947 119.950 0.114 0.000 2.711 16 F HA 0.885 5.416 4.527 0.005 0.000 0.313 16 F C -0.465 175.379 175.800 0.073 0.000 1.141 16 F CA -1.903 56.146 58.000 0.082 0.000 0.941 16 F CB 0.963 40.008 39.000 0.074 0.000 1.349 16 F HN 0.119 nan 8.300 nan 0.000 0.464 17 R N 1.246 121.853 120.500 0.178 0.000 2.892 17 R HA 0.790 5.129 4.340 -0.002 0.000 0.265 17 R C -1.524 174.913 176.300 0.229 0.000 1.025 17 R CA -1.169 54.983 56.100 0.087 0.000 0.982 17 R CB 2.576 32.915 30.300 0.065 0.000 1.185 17 R HN 0.668 nan 8.270 nan 0.000 0.484 18 L N 1.113 122.427 121.223 0.152 0.000 2.322 18 L HA 0.492 4.831 4.340 -0.002 0.000 0.269 18 L C -0.138 176.845 176.870 0.187 0.000 1.012 18 L CA -0.734 54.185 54.840 0.133 0.000 0.815 18 L CB 1.859 43.904 42.059 -0.023 0.000 1.295 18 L HN 0.414 nan 8.230 nan 0.000 0.438 19 Q N -0.020 119.851 119.800 0.117 0.000 2.458 19 Q HA 0.717 5.056 4.340 -0.002 0.000 0.282 19 Q C -0.195 175.820 176.000 0.025 0.000 1.106 19 Q CA -0.330 55.512 55.803 0.065 0.000 0.814 19 Q CB 2.638 31.347 28.738 -0.048 0.000 1.425 19 Q HN 0.839 nan 8.270 nan 0.000 0.437 20 G N -0.445 108.274 108.800 -0.134 0.000 2.587 20 G HA2 0.262 4.220 3.960 -0.002 0.000 0.212 20 G HA3 0.262 4.220 3.960 -0.002 0.000 0.212 20 G C -0.138 174.908 174.900 0.243 0.000 1.327 20 G CA -0.261 44.816 45.100 -0.039 0.000 0.898 20 G HN 1.397 nan 8.290 nan 0.000 0.551 21 G N -1.893 107.063 108.800 0.260 0.000 2.381 21 G HA2 0.482 4.440 3.960 -0.002 0.000 0.672 21 G HA3 0.482 4.440 3.960 -0.002 0.000 0.672 21 G C 0.313 175.373 174.900 0.267 0.000 1.324 21 G CA 0.431 45.696 45.100 0.275 0.000 0.975 21 G HN 1.710 nan 8.290 nan 0.000 0.593 22 K N 0.310 120.807 120.400 0.162 0.000 2.097 22 K HA -0.069 4.250 4.320 -0.002 0.000 0.206 22 K C 2.208 178.846 176.600 0.064 0.000 1.049 22 K CA 2.565 58.909 56.287 0.096 0.000 0.933 22 K CB -0.280 32.253 32.500 0.055 0.000 0.717 22 K HN 0.610 nan 8.250 nan 0.000 0.442 23 D N -0.889 119.527 120.400 0.027 0.000 2.309 23 D HA -0.178 4.461 4.640 -0.002 0.000 0.212 23 D C 1.065 177.163 176.300 -0.337 0.000 0.968 23 D CA 0.893 54.788 54.000 -0.176 0.000 0.882 23 D CB -0.395 40.236 40.800 -0.282 0.000 0.918 23 D HN 0.295 nan 8.370 nan 0.000 0.503 24 F N -0.210 119.760 119.950 0.035 0.000 2.695 24 F HA 0.172 4.696 4.527 -0.006 0.000 0.303 24 F C 0.626 176.441 175.800 0.024 0.000 1.091 24 F CA -0.474 57.543 58.000 0.028 0.000 1.300 24 F CB -0.417 38.606 39.000 0.038 0.000 1.071 24 F HN -0.196 nan 8.300 nan 0.000 0.578 25 N N 1.426 120.220 118.700 0.157 0.000 2.727 25 N HA -0.243 4.496 4.740 -0.002 0.000 0.249 25 N C -0.918 174.663 175.510 0.119 0.000 1.048 25 N CA 0.698 53.812 53.050 0.108 0.000 0.714 25 N CB -0.870 37.659 38.487 0.069 0.000 0.959 25 N HN 0.297 nan 8.380 nan 0.000 0.544 26 M N -0.414 119.276 119.600 0.151 0.000 2.518 26 M HA 0.519 4.998 4.480 -0.002 0.000 0.300 26 M C -2.340 174.010 176.300 0.084 0.000 1.175 26 M CA -1.901 53.461 55.300 0.103 0.000 0.890 26 M CB 2.213 34.867 32.600 0.090 0.000 1.710 26 M HN -0.150 nan 8.290 nan 0.000 0.453 27 P HA 0.127 nan 4.420 nan 0.000 0.270 27 P C -0.982 176.339 177.300 0.034 0.000 1.223 27 P CA -0.093 63.028 63.100 0.035 0.000 0.785 27 P CB 0.525 32.235 31.700 0.017 0.000 0.923 28 L N 2.044 123.280 121.223 0.022 0.000 2.418 28 L HA 0.214 4.552 4.340 -0.002 0.000 0.274 28 L C 1.123 177.993 176.870 0.000 0.000 1.135 28 L CA 0.331 55.177 54.840 0.009 0.000 0.870 28 L CB 0.004 42.055 42.059 -0.014 0.000 1.154 28 L HN 0.509 nan 8.230 nan 0.000 0.462 29 T N 0.843 115.404 114.554 0.010 0.000 2.893 29 T HA 0.523 4.871 4.350 -0.002 0.000 0.291 29 T C -0.120 174.603 174.700 0.038 0.000 1.028 29 T CA -0.979 61.128 62.100 0.012 0.000 0.995 29 T CB 1.843 70.717 68.868 0.011 0.000 1.051 29 T HN 0.137 nan 8.240 nan 0.000 0.470 30 I N 3.787 124.374 120.570 0.030 0.000 2.578 30 I HA 0.106 4.274 4.170 -0.002 0.000 0.286 30 I C 1.536 177.697 176.117 0.073 0.000 1.126 30 I CA 0.135 61.475 61.300 0.066 0.000 1.380 30 I CB 0.252 38.256 38.000 0.007 0.000 1.408 30 I HN 1.027 nan 8.210 nan 0.000 0.532 31 S N 3.080 118.841 115.700 0.102 0.000 2.502 31 S HA 0.158 4.627 4.470 -0.002 0.000 0.215 31 S C 0.670 175.313 174.600 0.072 0.000 1.009 31 S CA -0.274 57.968 58.200 0.070 0.000 0.908 31 S CB 0.574 63.809 63.200 0.058 0.000 0.801 31 S HN 0.604 nan 8.310 nan 0.000 0.505 32 S N -0.264 115.500 115.700 0.106 0.000 2.543 32 S HA 0.688 5.157 4.470 -0.002 0.000 0.274 32 S C -2.021 172.663 174.600 0.141 0.000 1.149 32 S CA -0.802 57.456 58.200 0.096 0.000 0.866 32 S CB 1.154 64.400 63.200 0.077 0.000 1.111 32 S HN 0.378 nan 8.310 nan 0.000 0.457 33 L N 2.426 123.716 121.223 0.112 0.000 2.408 33 L HA 0.541 4.880 4.340 -0.002 0.000 0.268 33 L C -0.372 176.557 176.870 0.097 0.000 0.986 33 L CA -1.006 53.912 54.840 0.130 0.000 0.820 33 L CB 2.337 44.455 42.059 0.100 0.000 1.303 33 L HN 0.457 nan 8.230 nan 0.000 0.411 34 K N 0.963 121.428 120.400 0.108 0.000 2.339 34 K HA 0.083 4.402 4.320 -0.002 0.000 0.286 34 K C -0.508 176.131 176.600 0.065 0.000 1.050 34 K CA -0.557 55.775 56.287 0.075 0.000 0.956 34 K CB 0.996 33.539 32.500 0.072 0.000 0.990 34 K HN 0.548 nan 8.250 nan 0.000 0.475 35 D N 1.329 121.757 120.400 0.046 0.000 2.450 35 D HA 0.173 4.812 4.640 -0.002 0.000 0.247 35 D C 1.296 177.617 176.300 0.037 0.000 1.162 35 D CA 1.851 55.873 54.000 0.037 0.000 0.879 35 D CB 0.296 41.111 40.800 0.026 0.000 1.163 35 D HN 0.741 nan 8.370 nan 0.000 0.472 36 G N 2.452 111.274 108.800 0.038 0.000 2.184 36 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.264 36 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.264 36 G C 0.730 175.659 174.900 0.049 0.000 0.975 36 G CA 0.267 45.389 45.100 0.037 0.000 0.642 36 G HN 0.866 nan 8.290 nan 0.000 0.536 37 G N -0.848 107.992 108.800 0.067 0.000 2.621 37 G HA2 0.514 4.473 3.960 -0.002 0.000 0.271 37 G HA3 0.514 4.473 3.960 -0.002 0.000 0.271 37 G C 0.935 175.904 174.900 0.115 0.000 1.236 37 G CA 0.358 45.512 45.100 0.091 0.000 0.958 37 G HN 0.315 nan 8.290 nan 0.000 0.512 38 K N -0.163 120.333 120.400 0.160 0.000 2.057 38 K HA -0.055 4.263 4.320 -0.002 0.000 0.206 38 K C 2.855 179.561 176.600 0.177 0.000 1.050 38 K CA 1.277 57.676 56.287 0.186 0.000 0.935 38 K CB -0.166 32.501 32.500 0.278 0.000 0.715 38 K HN 0.416 nan 8.250 nan 0.000 0.439 39 A N 1.617 124.569 122.820 0.219 0.000 1.877 39 A HA -0.140 4.179 4.320 -0.002 0.000 0.216 39 A C 2.398 180.026 177.584 0.072 0.000 1.186 39 A CA 1.916 54.029 52.037 0.126 0.000 0.620 39 A CB -0.810 18.277 19.000 0.145 0.000 0.822 39 A HN 0.332 nan 8.150 nan 0.000 0.443 40 A N -1.216 121.657 122.820 0.088 0.000 1.908 40 A HA -0.151 4.167 4.320 -0.002 0.000 0.218 40 A C 2.200 179.807 177.584 0.037 0.000 1.181 40 A CA 2.103 54.172 52.037 0.054 0.000 0.627 40 A CB -0.816 18.220 19.000 0.059 0.000 0.818 40 A HN 0.495 nan 8.150 nan 0.000 0.445 41 Q N -1.308 118.522 119.800 0.050 0.000 2.224 41 Q HA 0.108 4.446 4.340 -0.002 0.000 0.203 41 Q C 2.297 178.315 176.000 0.030 0.000 0.970 41 Q CA 1.020 56.846 55.803 0.038 0.000 0.865 41 Q CB -0.816 27.951 28.738 0.049 0.000 0.922 41 Q HN 0.899 nan 8.270 nan 0.000 0.445 42 A N 0.601 123.445 122.820 0.040 0.000 2.252 42 A HA 0.046 4.364 4.320 -0.002 0.000 0.207 42 A C 0.521 178.112 177.584 0.012 0.000 1.194 42 A CA 0.272 52.329 52.037 0.033 0.000 0.809 42 A CB -0.233 18.794 19.000 0.046 0.000 0.814 42 A HN 0.542 nan 8.150 nan 0.000 0.482 43 N N -1.337 117.354 118.700 -0.014 0.000 2.776 43 N HA -0.129 4.609 4.740 -0.002 0.000 0.250 43 N C -0.188 175.263 175.510 -0.099 0.000 1.112 43 N CA 0.982 53.989 53.050 -0.072 0.000 0.733 43 N CB -2.040 36.375 38.487 -0.121 0.000 1.097 43 N HN 0.275 nan 8.380 nan 0.000 0.558 44 V N 0.657 120.571 119.914 -0.000 0.000 2.715 44 V HA 0.203 4.322 4.120 -0.002 0.000 0.299 44 V C 1.084 177.176 176.094 -0.003 0.000 1.054 44 V CA 0.260 62.587 62.300 0.045 0.000 1.077 44 V CB 1.120 32.926 31.823 -0.027 0.000 0.972 44 V HN 0.127 nan 8.190 nan 0.000 0.484 45 R N 3.033 123.539 120.500 0.010 0.000 2.750 45 R HA 0.576 4.915 4.340 -0.002 0.000 0.281 45 R C -0.788 175.521 176.300 0.015 0.000 0.972 45 R CA -0.964 55.134 56.100 -0.003 0.000 0.912 45 R CB 2.121 32.402 30.300 -0.031 0.000 1.187 45 R HN 0.582 nan 8.270 nan 0.000 0.464 46 I N 1.877 122.458 120.570 0.018 0.000 2.845 46 I HA -0.119 4.050 4.170 -0.002 0.000 0.296 46 I C 1.371 177.500 176.117 0.020 0.000 1.216 46 I CA 1.752 63.068 61.300 0.026 0.000 1.438 46 I CB 0.452 38.468 38.000 0.028 0.000 1.342 46 I HN 1.064 nan 8.210 nan 0.000 0.577 47 G N 4.001 112.815 108.800 0.022 0.000 2.258 47 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.233 47 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.233 47 G C 0.042 174.955 174.900 0.021 0.000 1.006 47 G CA -0.329 44.782 45.100 0.018 0.000 0.620 47 G HN 0.591 nan 8.290 nan 0.000 0.511 48 D N 0.873 121.291 120.400 0.031 0.000 2.443 48 D HA 0.405 5.043 4.640 -0.002 0.000 0.239 48 D C 0.682 176.984 176.300 0.004 0.000 1.136 48 D CA 0.143 54.170 54.000 0.046 0.000 0.879 48 D CB 1.619 42.489 40.800 0.117 0.000 1.195 48 D HN 0.231 nan 8.370 nan 0.000 0.443 49 V N 2.658 122.568 119.914 -0.007 0.000 2.432 49 V HA 0.094 4.212 4.120 -0.002 0.000 0.275 49 V C 0.385 176.429 176.094 -0.083 0.000 1.043 49 V CA -0.769 61.512 62.300 -0.032 0.000 0.925 49 V CB 1.636 33.448 31.823 -0.019 0.000 0.985 49 V HN 0.238 nan 8.190 nan 0.000 0.466 50 V N 7.256 127.118 119.914 -0.086 0.000 2.405 50 V HA 0.146 4.265 4.120 -0.002 0.000 0.264 50 V C 1.035 177.071 176.094 -0.097 0.000 1.048 50 V CA 0.140 62.368 62.300 -0.120 0.000 0.966 50 V CB 0.671 32.435 31.823 -0.097 0.000 1.015 50 V HN 0.742 nan 8.190 nan 0.000 0.477 51 L N 3.540 124.689 121.223 -0.123 0.000 2.202 51 L HA 0.156 4.494 4.340 -0.002 0.000 0.205 51 L C 0.977 177.797 176.870 -0.084 0.000 1.083 51 L CA 0.707 55.491 54.840 -0.093 0.000 0.790 51 L CB 0.172 42.170 42.059 -0.101 0.000 0.942 51 L HN 0.821 nan 8.230 nan 0.000 0.452 52 S N -0.922 114.715 115.700 -0.105 0.000 2.570 52 S HA 0.671 5.140 4.470 -0.002 0.000 0.270 52 S C -0.913 173.625 174.600 -0.104 0.000 1.149 52 S CA -0.773 57.374 58.200 -0.088 0.000 0.837 52 S CB 2.261 65.413 63.200 -0.081 0.000 1.124 52 S HN 0.024 nan 8.310 nan 0.000 0.465 53 I N 1.462 121.982 120.570 -0.083 0.000 2.447 53 I HA 0.430 4.599 4.170 -0.002 0.000 0.287 53 I C -0.624 175.446 176.117 -0.078 0.000 1.023 53 I CA -0.208 61.038 61.300 -0.090 0.000 1.083 53 I CB 1.658 39.619 38.000 -0.066 0.000 1.245 53 I HN 0.943 nan 8.210 nan 0.000 0.434 54 D N 5.249 125.593 120.400 -0.093 0.000 2.723 54 D HA -0.185 4.454 4.640 -0.002 0.000 0.236 54 D C 1.085 177.353 176.300 -0.055 0.000 1.138 54 D CA 1.705 55.661 54.000 -0.072 0.000 0.676 54 D CB -0.752 40.015 40.800 -0.054 0.000 1.069 54 D HN 1.143 nan 8.370 nan 0.000 0.430 55 G N -1.263 107.501 108.800 -0.061 0.000 2.162 55 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.260 55 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.260 55 G C 0.219 175.094 174.900 -0.042 0.000 0.976 55 G CA 0.378 45.448 45.100 -0.049 0.000 0.655 55 G HN 0.518 nan 8.290 nan 0.000 0.533 56 I N 0.662 121.206 120.570 -0.043 0.000 2.406 56 I HA 0.333 4.502 4.170 -0.002 0.000 0.290 56 I C 0.289 176.384 176.117 -0.037 0.000 0.999 56 I CA -2.254 59.026 61.300 -0.034 0.000 1.124 56 I CB 1.236 39.221 38.000 -0.026 0.000 1.289 56 I HN 0.090 nan 8.210 nan 0.000 0.441 57 N N 4.359 123.041 118.700 -0.030 0.000 2.411 57 N HA 0.033 4.771 4.740 -0.002 0.000 0.265 57 N C 0.748 176.243 175.510 -0.025 0.000 1.266 57 N CA 0.364 53.396 53.050 -0.029 0.000 0.889 57 N CB 1.093 39.567 38.487 -0.022 0.000 1.069 57 N HN 0.725 nan 8.380 nan 0.000 0.476 58 A N 3.608 126.409 122.820 -0.031 0.000 2.218 58 A HA -0.094 4.224 4.320 -0.002 0.000 0.209 58 A C 1.869 179.447 177.584 -0.009 0.000 1.168 58 A CA 0.736 52.759 52.037 -0.024 0.000 0.804 58 A CB -0.444 18.535 19.000 -0.036 0.000 0.834 58 A HN 0.897 nan 8.150 nan 0.000 0.482 59 Q N -0.442 119.353 119.800 -0.008 0.000 2.181 59 Q HA -0.093 4.245 4.340 -0.002 0.000 0.205 59 Q C 1.476 177.483 176.000 0.012 0.000 0.980 59 Q CA 1.843 57.647 55.803 0.001 0.000 0.862 59 Q CB -0.524 28.213 28.738 -0.002 0.000 0.905 59 Q HN 0.369 nan 8.270 nan 0.000 0.429 60 G N 0.224 109.029 108.800 0.010 0.000 3.126 60 G HA2 0.255 4.213 3.960 -0.002 0.000 0.224 60 G HA3 0.255 4.213 3.960 -0.002 0.000 0.224 60 G C 0.191 175.103 174.900 0.021 0.000 1.142 60 G CA -0.538 44.571 45.100 0.015 0.000 0.759 60 G HN 0.155 nan 8.290 nan 0.000 0.550 61 M N 2.620 122.234 119.600 0.022 0.000 2.219 61 M HA 0.210 4.689 4.480 -0.002 0.000 0.353 61 M C 1.114 177.448 176.300 0.056 0.000 1.304 61 M CA -0.218 55.099 55.300 0.029 0.000 1.115 61 M CB 0.916 33.525 32.600 0.015 0.000 1.664 61 M HN 0.164 nan 8.290 nan 0.000 0.459 62 T N -2.079 112.514 114.554 0.065 0.000 2.748 62 T HA 0.003 4.352 4.350 -0.002 0.000 0.304 62 T C 0.952 175.746 174.700 0.157 0.000 1.041 62 T CA -0.108 62.060 62.100 0.113 0.000 1.033 62 T CB 0.568 69.488 68.868 0.085 0.000 0.995 62 T HN 0.792 nan 8.240 nan 0.000 0.536 63 H N 0.269 119.436 119.070 0.162 0.000 2.319 63 H HA -0.080 4.474 4.556 -0.004 0.000 0.297 63 H C 1.906 177.297 175.328 0.104 0.000 1.097 63 H CA 2.213 58.360 56.048 0.165 0.000 1.285 63 H CB -0.251 29.680 29.762 0.282 0.000 1.368 63 H HN 0.454 nan 8.280 nan 0.000 0.495 64 L N 0.875 122.258 121.223 0.268 0.000 2.056 64 L HA -0.104 4.234 4.340 -0.002 0.000 0.207 64 L C 2.034 178.952 176.870 0.081 0.000 1.078 64 L CA 1.762 56.705 54.840 0.170 0.000 0.749 64 L CB -0.559 41.580 42.059 0.134 0.000 0.901 64 L HN 0.377 nan 8.230 nan 0.000 0.433 65 E N -0.457 119.782 120.200 0.066 0.000 2.070 65 E HA -0.271 4.078 4.350 -0.002 0.000 0.197 65 E C 2.160 178.770 176.600 0.016 0.000 1.004 65 E CA 1.327 57.749 56.400 0.036 0.000 0.805 65 E CB -0.341 29.378 29.700 0.033 0.000 0.744 65 E HN 0.659 nan 8.360 nan 0.000 0.451 66 A N 1.152 123.970 122.820 -0.004 0.000 1.898 66 A HA -0.271 4.048 4.320 -0.002 0.000 0.216 66 A C 2.143 179.709 177.584 -0.030 0.000 1.181 66 A CA 1.675 53.694 52.037 -0.030 0.000 0.620 66 A CB -0.544 18.415 19.000 -0.069 0.000 0.819 66 A HN 0.258 nan 8.150 nan 0.000 0.442 67 Q N -0.282 119.489 119.800 -0.048 0.000 2.050 67 Q HA -0.232 4.107 4.340 -0.002 0.000 0.202 67 Q C 1.668 177.678 176.000 0.017 0.000 0.980 67 Q CA 1.868 57.656 55.803 -0.025 0.000 0.840 67 Q CB -0.211 28.530 28.738 0.005 0.000 0.898 67 Q HN 0.629 nan 8.270 nan 0.000 0.424 68 N N 0.612 119.328 118.700 0.027 0.000 2.166 68 N HA -0.150 4.588 4.740 -0.002 0.000 0.186 68 N C 1.557 177.089 175.510 0.037 0.000 1.019 68 N CA 1.254 54.325 53.050 0.035 0.000 0.856 68 N CB -0.208 38.299 38.487 0.034 0.000 0.993 68 N HN 0.147 nan 8.380 nan 0.000 0.426 69 K N 1.272 121.687 120.400 0.025 0.000 2.026 69 K HA 0.089 4.407 4.320 -0.002 0.000 0.208 69 K C 1.920 178.539 176.600 0.032 0.000 1.048 69 K CA 0.776 57.075 56.287 0.021 0.000 0.929 69 K CB -0.376 32.126 32.500 0.004 0.000 0.713 69 K HN 0.100 nan 8.250 nan 0.000 0.439 70 I N 0.635 121.226 120.570 0.035 0.000 2.179 70 I HA -0.305 3.864 4.170 -0.002 0.000 0.242 70 I C 2.048 178.275 176.117 0.183 0.000 1.088 70 I CA 1.471 62.804 61.300 0.055 0.000 1.357 70 I CB -0.157 37.879 38.000 0.059 0.000 1.051 70 I HN 0.145 nan 8.210 nan 0.000 0.409 71 K N 0.439 120.931 120.400 0.154 0.000 2.148 71 K HA -0.073 4.245 4.320 -0.002 0.000 0.204 71 K C 1.975 178.671 176.600 0.160 0.000 1.050 71 K CA 1.251 57.644 56.287 0.175 0.000 0.942 71 K CB -0.340 32.211 32.500 0.085 0.000 0.724 71 K HN 0.427 nan 8.250 nan 0.000 0.446 72 G N 0.535 109.404 108.800 0.116 0.000 2.813 72 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.209 72 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.209 72 G C 0.252 175.218 174.900 0.111 0.000 1.150 72 G CA -0.247 44.908 45.100 0.091 0.000 0.785 72 G HN 0.354 nan 8.290 nan 0.000 0.535 73 C N 3.343 122.737 119.300 0.156 0.000 2.667 73 C HA 0.396 4.855 4.460 -0.002 0.000 0.385 73 C C 2.062 177.192 174.990 0.233 0.000 1.299 73 C CA 0.303 59.415 59.018 0.157 0.000 1.554 73 C CB -1.232 26.570 27.740 0.104 0.000 2.275 73 C HN 0.387 nan 8.230 nan 0.000 0.588 74 T N 2.544 117.185 114.554 0.145 0.000 3.219 74 T HA 0.371 4.720 4.350 -0.002 0.000 0.249 74 T C 0.895 175.672 174.700 0.128 0.000 1.099 74 T CA 0.364 62.539 62.100 0.124 0.000 0.988 74 T CB 0.101 69.012 68.868 0.073 0.000 0.999 74 T HN 0.902 nan 8.240 nan 0.000 0.550 75 G N 0.628 109.523 108.800 0.158 0.000 3.291 75 G HA2 0.558 4.517 3.960 -0.002 0.000 0.173 75 G HA3 0.558 4.517 3.960 -0.002 0.000 0.173 75 G C -0.676 174.352 174.900 0.213 0.000 1.099 75 G CA -0.691 44.494 45.100 0.141 0.000 0.794 75 G HN 0.263 nan 8.290 nan 0.000 0.651 76 S N -0.558 115.216 115.700 0.123 0.000 2.584 76 S HA 0.311 4.780 4.470 -0.002 0.000 0.270 76 S C -0.326 174.210 174.600 -0.106 0.000 1.346 76 S CA -0.198 58.050 58.200 0.080 0.000 1.018 76 S CB 1.095 64.309 63.200 0.023 0.000 0.899 76 S HN 0.492 nan 8.310 nan 0.000 0.542 77 L N 4.032 124.989 121.223 -0.443 0.000 2.255 77 L HA 0.397 4.735 4.340 -0.002 0.000 0.289 77 L C -0.723 175.924 176.870 -0.373 0.000 1.046 77 L CA -0.162 54.278 54.840 -0.666 0.000 0.816 77 L CB 0.142 41.277 42.059 -1.540 0.000 1.197 77 L HN 0.425 nan 8.230 nan 0.000 0.427 78 N N 6.907 125.461 118.700 -0.243 0.000 2.419 78 N HA 0.561 5.300 4.740 -0.002 0.000 0.277 78 N C -0.878 174.519 175.510 -0.188 0.000 1.006 78 N CA -0.143 52.803 53.050 -0.174 0.000 0.923 78 N CB 1.756 40.175 38.487 -0.114 0.000 1.140 78 N HN 0.610 nan 8.380 nan 0.000 0.488 79 M N 0.312 119.793 119.600 -0.199 0.000 2.550 79 M HA 0.318 4.797 4.480 -0.002 0.000 0.292 79 M C -0.187 175.971 176.300 -0.236 0.000 1.221 79 M CA -0.857 54.314 55.300 -0.215 0.000 0.873 79 M CB 2.599 35.042 32.600 -0.261 0.000 1.727 79 M HN 0.423 nan 8.290 nan 0.000 0.459 80 T N 0.630 115.043 114.554 -0.234 0.000 2.855 80 T HA 0.869 5.217 4.350 -0.002 0.000 0.281 80 T C -0.905 173.583 174.700 -0.354 0.000 1.007 80 T CA -0.678 61.248 62.100 -0.290 0.000 1.009 80 T CB 1.178 69.934 68.868 -0.186 0.000 0.983 80 T HN 0.482 nan 8.240 nan 0.000 0.455 81 L N 1.485 122.377 121.223 -0.552 0.000 2.376 81 L HA 0.603 4.942 4.340 -0.002 0.000 0.258 81 L C -0.303 176.360 176.870 -0.345 0.000 1.013 81 L CA -0.895 53.633 54.840 -0.520 0.000 0.822 81 L CB 2.413 43.999 42.059 -0.789 0.000 1.388 81 L HN 0.757 nan 8.230 nan 0.000 0.413 82 Q N 1.590 121.314 119.800 -0.126 0.000 2.307 82 Q HA 0.429 4.767 4.340 -0.002 0.000 0.262 82 Q C -0.884 175.181 176.000 0.108 0.000 0.961 82 Q CA -0.945 54.864 55.803 0.010 0.000 0.882 82 Q CB 1.245 29.979 28.738 -0.008 0.000 1.264 82 Q HN 0.372 nan 8.270 nan 0.000 0.446 83 R N 2.733 123.341 120.500 0.181 0.000 2.522 83 R HA 0.030 4.369 4.340 -0.002 0.000 0.284 83 R C -0.281 176.057 176.300 0.064 0.000 1.032 83 R CA 0.360 56.543 56.100 0.139 0.000 1.049 83 R CB 0.443 30.791 30.300 0.078 0.000 0.956 83 R HN 0.712 nan 8.270 nan 0.000 0.422 84 E N 0.294 120.523 120.200 0.048 0.000 2.945 84 E HA 0.033 4.381 4.350 -0.002 0.000 0.196 84 E C 0.317 176.927 176.600 0.017 0.000 0.965 84 E CA 0.097 56.513 56.400 0.026 0.000 1.270 84 E CB 0.666 30.379 29.700 0.021 0.000 1.045 84 E HN 0.586 nan 8.360 nan 0.000 0.474 85 S N -0.866 114.842 115.700 0.013 0.000 2.524 85 S HA 0.129 4.598 4.470 -0.002 0.000 0.215 85 S C 0.569 175.165 174.600 -0.007 0.000 0.986 85 S CA -0.323 57.877 58.200 0.001 0.000 0.911 85 S CB 0.385 63.581 63.200 -0.005 0.000 0.805 85 S HN -0.062 nan 8.310 nan 0.000 0.501 86 D N 2.532 122.928 120.400 -0.007 0.000 2.343 86 D HA 0.351 4.990 4.640 -0.002 0.000 0.255 86 D C 0.065 176.363 176.300 -0.004 0.000 1.187 86 D CA 0.134 54.129 54.000 -0.010 0.000 0.875 86 D CB 1.121 41.914 40.800 -0.011 0.000 1.136 86 D HN 0.319 nan 8.370 nan 0.000 0.469 87 L N 0.000 121.220 121.223 -0.005 0.000 2.949 87 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 87 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 87 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 87 L HN 0.000 nan 8.230 nan 0.000 0.502