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 3i1o_1_O DATA FIRST_RESID 1 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTQL IERLGLRR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.010 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 L N 2.931 124.137 121.223 -0.029 0.000 2.639 2 L HA 0.523 4.863 4.340 0.000 0.000 0.264 2 L C -0.167 176.671 176.870 -0.054 0.000 0.948 2 L CA -0.166 54.639 54.840 -0.058 0.000 0.912 2 L CB 1.526 43.557 42.059 -0.046 0.000 1.294 2 L HN 0.310 nan 8.230 nan 0.000 0.412 3 S N 1.534 117.192 115.700 -0.070 0.000 2.550 3 S HA -0.001 4.469 4.470 0.000 0.000 0.285 3 S C 1.118 175.696 174.600 -0.036 0.000 1.326 3 S CA 0.452 58.621 58.200 -0.050 0.000 1.037 3 S CB 0.298 63.463 63.200 -0.058 0.000 0.838 3 S HN 0.727 nan 8.310 nan 0.000 0.519 4 T N 1.683 116.222 114.554 -0.025 0.000 2.708 4 T HA -0.111 4.239 4.350 0.000 0.000 0.266 4 T C 1.726 176.417 174.700 -0.015 0.000 1.037 4 T CA 1.645 63.736 62.100 -0.017 0.000 1.146 4 T CB -0.479 68.382 68.868 -0.011 0.000 0.865 4 T HN 0.739 nan 8.240 nan 0.000 0.435 5 E N 1.029 121.219 120.200 -0.016 0.000 2.070 5 E HA -0.205 4.145 4.350 0.000 0.000 0.197 5 E C 2.586 179.178 176.600 -0.013 0.000 1.004 5 E CA 1.218 57.611 56.400 -0.013 0.000 0.805 5 E CB -0.295 29.396 29.700 -0.015 0.000 0.744 5 E HN 0.490 nan 8.360 nan 0.000 0.451 6 A N 1.245 124.050 122.820 -0.026 0.000 1.849 6 A HA -0.273 4.047 4.320 0.000 0.000 0.217 6 A C 2.535 180.110 177.584 -0.015 0.000 1.202 6 A CA 3.037 55.057 52.037 -0.029 0.000 0.629 6 A CB -1.448 17.516 19.000 -0.060 0.000 0.834 6 A HN 0.474 nan 8.150 nan 0.000 0.447 7 T N -1.977 112.566 114.554 -0.017 0.000 2.708 7 T HA -0.003 4.347 4.350 0.000 0.000 0.266 7 T C 1.972 176.676 174.700 0.006 0.000 1.037 7 T CA 2.228 64.323 62.100 -0.008 0.000 1.146 7 T CB -0.856 68.005 68.868 -0.011 0.000 0.865 7 T HN 0.813 nan 8.240 nan 0.000 0.435 8 A N 2.376 125.198 122.820 0.004 0.000 1.903 8 A HA -0.201 4.119 4.320 0.000 0.000 0.219 8 A C 2.394 179.990 177.584 0.020 0.000 1.191 8 A CA 2.449 54.492 52.037 0.010 0.000 0.638 8 A CB -1.001 18.002 19.000 0.005 0.000 0.823 8 A HN 0.687 nan 8.150 nan 0.000 0.451 9 K N -0.414 119.997 120.400 0.020 0.000 1.969 9 K HA -0.123 4.197 4.320 0.000 0.000 0.216 9 K C 1.922 178.557 176.600 0.058 0.000 1.048 9 K CA 1.837 58.143 56.287 0.032 0.000 0.948 9 K CB -0.434 32.083 32.500 0.027 0.000 0.726 9 K HN 0.467 nan 8.250 nan 0.000 0.442 10 I N 1.431 122.042 120.570 0.068 0.000 2.300 10 I HA -0.317 3.853 4.170 0.000 0.000 0.252 10 I C 2.329 178.521 176.117 0.124 0.000 1.119 10 I CA 1.040 62.411 61.300 0.118 0.000 1.384 10 I CB -0.320 37.712 38.000 0.054 0.000 1.062 10 I HN 0.107 nan 8.210 nan 0.000 0.426 11 V N 1.134 121.090 119.914 0.070 0.000 2.252 11 V HA -0.344 3.776 4.120 0.000 0.000 0.249 11 V C 2.624 178.766 176.094 0.079 0.000 1.056 11 V CA 2.569 64.907 62.300 0.063 0.000 1.022 11 V CB -0.823 31.023 31.823 0.037 0.000 0.641 11 V HN 0.636 nan 8.190 nan 0.000 0.445 12 S N -0.904 114.834 115.700 0.064 0.000 2.357 12 S HA -0.179 4.291 4.470 0.000 0.000 0.221 12 S C 1.755 176.388 174.600 0.055 0.000 1.031 12 S CA 1.120 59.349 58.200 0.049 0.000 0.982 12 S CB -0.436 62.781 63.200 0.029 0.000 0.853 12 S HN 0.503 nan 8.310 nan 0.000 0.458 13 E N 1.632 121.877 120.200 0.075 0.000 2.054 13 E HA -0.143 4.207 4.350 0.000 0.000 0.225 13 E C 1.421 178.018 176.600 -0.006 0.000 1.048 13 E CA 1.907 58.334 56.400 0.046 0.000 0.899 13 E CB -0.804 28.993 29.700 0.161 0.000 0.801 13 E HN 0.651 nan 8.360 nan 0.000 0.495 14 F N 0.357 120.306 119.950 -0.001 0.000 2.802 14 F HA 0.205 4.732 4.527 0.000 0.000 0.300 14 F C 1.251 177.053 175.800 0.003 0.000 1.168 14 F CA 0.444 58.443 58.000 -0.001 0.000 1.433 14 F CB -0.388 38.612 39.000 0.000 0.000 1.115 14 F HN -0.033 nan 8.300 nan 0.000 0.582 15 G N 1.417 110.301 108.800 0.140 0.000 2.178 15 G HA2 -0.132 3.828 3.960 0.000 0.000 0.276 15 G HA3 -0.132 3.828 3.960 0.000 0.000 0.276 15 G C 1.364 176.299 174.900 0.060 0.000 1.038 15 G CA -0.223 44.929 45.100 0.086 0.000 1.177 15 G HN 0.097 nan 8.290 nan 0.000 0.396 16 R N 1.536 122.077 120.500 0.069 0.000 2.159 16 R HA -0.143 4.197 4.340 0.000 0.000 0.249 16 R C 0.458 176.776 176.300 0.031 0.000 1.136 16 R CA 2.103 58.234 56.100 0.051 0.000 0.951 16 R CB -0.022 30.311 30.300 0.054 0.000 0.876 16 R HN 0.652 nan 8.270 nan 0.000 0.440 17 D N -2.607 117.811 120.400 0.029 0.000 2.831 17 D HA 0.285 4.925 4.640 0.000 0.000 0.240 17 D C -0.959 175.351 176.300 0.018 0.000 1.183 17 D CA -0.348 53.664 54.000 0.019 0.000 1.079 17 D CB 0.030 40.841 40.800 0.018 0.000 1.262 17 D HN 0.084 nan 8.370 nan 0.000 0.634 18 A N 0.819 123.647 122.820 0.014 0.000 2.797 18 A HA 0.340 4.660 4.320 0.000 0.000 0.296 18 A C 0.163 177.756 177.584 0.015 0.000 1.580 18 A CA 0.253 52.297 52.037 0.012 0.000 1.277 18 A CB -1.372 17.633 19.000 0.008 0.000 1.101 18 A HN 0.608 nan 8.150 nan 0.000 0.562 19 N N 1.304 120.016 118.700 0.019 0.000 2.522 19 N HA -0.164 4.576 4.740 0.000 0.000 0.281 19 N C -1.150 174.373 175.510 0.022 0.000 1.267 19 N CA 1.347 54.410 53.050 0.021 0.000 0.675 19 N CB -0.859 37.637 38.487 0.016 0.000 0.890 19 N HN 0.933 nan 8.380 nan 0.000 0.542 20 D N -0.708 119.709 120.400 0.028 0.000 2.936 20 D HA 0.425 5.065 4.640 0.000 0.000 0.238 20 D C 1.019 177.339 176.300 0.033 0.000 1.248 20 D CA -0.182 53.835 54.000 0.028 0.000 0.903 20 D CB 1.042 41.860 40.800 0.029 0.000 1.544 20 D HN 0.175 nan 8.370 nan 0.000 0.543 21 T N -0.833 113.738 114.554 0.027 0.000 3.009 21 T HA 0.131 4.481 4.350 0.000 0.000 0.258 21 T C 1.900 176.617 174.700 0.028 0.000 1.063 21 T CA 0.714 62.829 62.100 0.026 0.000 1.139 21 T CB -0.294 68.585 68.868 0.018 0.000 0.890 21 T HN 0.483 nan 8.240 nan 0.000 0.471 22 G N 1.449 110.266 108.800 0.029 0.000 2.484 22 G HA2 0.030 3.990 3.960 0.000 0.000 0.218 22 G HA3 0.030 3.990 3.960 0.000 0.000 0.218 22 G C 0.772 175.700 174.900 0.047 0.000 1.130 22 G CA 0.363 45.483 45.100 0.032 0.000 0.784 22 G HN 0.655 nan 8.290 nan 0.000 0.543 23 S N 0.423 116.155 115.700 0.053 0.000 2.715 23 S HA 0.009 4.479 4.470 0.000 0.000 0.318 23 S C 1.876 176.522 174.600 0.077 0.000 1.242 23 S CA 0.816 59.057 58.200 0.069 0.000 1.044 23 S CB 0.366 63.608 63.200 0.071 0.000 0.760 23 S HN 0.316 nan 8.310 nan 0.000 0.501 24 T N 5.326 119.941 114.554 0.101 0.000 2.580 24 T HA -0.166 4.184 4.350 0.000 0.000 0.265 24 T C 1.588 176.339 174.700 0.084 0.000 1.063 24 T CA 1.906 64.075 62.100 0.115 0.000 1.170 24 T CB -0.636 68.336 68.868 0.174 0.000 0.863 24 T HN 0.834 nan 8.240 nan 0.000 0.418 25 E N 0.249 120.507 120.200 0.096 0.000 2.169 25 E HA -0.164 4.186 4.350 0.000 0.000 0.202 25 E C 2.276 178.914 176.600 0.064 0.000 1.016 25 E CA 1.137 57.603 56.400 0.110 0.000 0.817 25 E CB -0.359 29.448 29.700 0.178 0.000 0.736 25 E HN 0.239 nan 8.360 nan 0.000 0.462 26 V N 1.155 121.114 119.914 0.075 0.000 2.295 26 V HA -0.307 3.813 4.120 0.000 0.000 0.246 26 V C 2.270 178.335 176.094 -0.049 0.000 1.049 26 V CA 2.007 64.330 62.300 0.038 0.000 1.024 26 V CB -0.465 31.395 31.823 0.060 0.000 0.648 26 V HN 0.306 nan 8.190 nan 0.000 0.447 27 Q N -0.613 119.175 119.800 -0.020 0.000 2.016 27 Q HA -0.159 4.181 4.340 0.000 0.000 0.200 27 Q C 2.348 178.308 176.000 -0.066 0.000 0.978 27 Q CA 1.827 57.612 55.803 -0.029 0.000 0.833 27 Q CB -0.462 28.278 28.738 0.003 0.000 0.895 27 Q HN 0.530 nan 8.270 nan 0.000 0.427 28 V N 1.549 121.423 119.914 -0.066 0.000 2.282 28 V HA -0.340 3.780 4.120 0.000 0.000 0.249 28 V C 2.393 178.376 176.094 -0.184 0.000 1.057 28 V CA 1.977 64.226 62.300 -0.085 0.000 1.032 28 V CB -1.198 30.592 31.823 -0.055 0.000 0.645 28 V HN 0.434 nan 8.190 nan 0.000 0.447 29 A N -0.273 122.332 122.820 -0.358 0.000 1.859 29 A HA -0.224 4.096 4.320 0.000 0.000 0.217 29 A C 2.250 179.647 177.584 -0.311 0.000 1.198 29 A CA 2.228 53.910 52.037 -0.591 0.000 0.629 29 A CB -0.719 17.489 19.000 -1.321 0.000 0.830 29 A HN 0.469 nan 8.150 nan 0.000 0.446 30 L N -0.676 120.419 121.223 -0.213 0.000 1.976 30 L HA -0.294 4.046 4.340 0.000 0.000 0.223 30 L C 2.744 179.569 176.870 -0.075 0.000 1.081 30 L CA 1.968 56.744 54.840 -0.107 0.000 0.784 30 L CB -0.711 41.310 42.059 -0.064 0.000 0.896 30 L HN 0.453 nan 8.230 nan 0.000 0.438 31 L N -1.142 120.043 121.223 -0.064 0.000 1.990 31 L HA -0.270 4.070 4.340 0.000 0.000 0.213 31 L C 2.582 179.435 176.870 -0.028 0.000 1.072 31 L CA 1.939 56.761 54.840 -0.031 0.000 0.755 31 L CB -1.198 40.848 42.059 -0.021 0.000 0.889 31 L HN 0.367 nan 8.230 nan 0.000 0.432 32 T N 0.204 114.722 114.554 -0.061 0.000 2.544 32 T HA -0.339 4.012 4.350 0.000 0.000 0.264 32 T C 1.996 176.684 174.700 -0.020 0.000 1.096 32 T CA 1.845 63.916 62.100 -0.049 0.000 1.181 32 T CB -0.608 68.200 68.868 -0.099 0.000 0.864 32 T HN 0.494 nan 8.240 nan 0.000 0.415 33 A N 1.397 124.192 122.820 -0.043 0.000 1.923 33 A HA -0.319 4.001 4.320 0.000 0.000 0.222 33 A C 2.321 179.930 177.584 0.041 0.000 1.258 33 A CA 2.361 54.394 52.037 -0.007 0.000 0.670 33 A CB -0.949 18.033 19.000 -0.029 0.000 0.834 33 A HN 0.461 nan 8.150 nan 0.000 0.470 34 Q N -0.506 119.315 119.800 0.035 0.000 2.046 34 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 34 Q C 2.173 178.237 176.000 0.107 0.000 0.975 34 Q CA 1.595 57.447 55.803 0.082 0.000 0.836 34 Q CB -0.372 28.396 28.738 0.050 0.000 0.896 34 Q HN 0.797 nan 8.270 nan 0.000 0.428 35 I N 1.073 121.688 120.570 0.076 0.000 2.236 35 I HA -0.351 3.819 4.170 0.000 0.000 0.249 35 I C 1.630 177.807 176.117 0.101 0.000 1.102 35 I CA 1.389 62.742 61.300 0.089 0.000 1.365 35 I CB -0.421 37.613 38.000 0.057 0.000 1.051 35 I HN 0.217 nan 8.210 nan 0.000 0.420 36 N N -0.045 118.708 118.700 0.088 0.000 2.083 36 N HA -0.203 4.537 4.740 0.000 0.000 0.190 36 N C 1.845 177.420 175.510 0.108 0.000 1.047 36 N CA 1.336 54.438 53.050 0.088 0.000 0.845 36 N CB -0.531 37.999 38.487 0.072 0.000 1.025 36 N HN 0.341 nan 8.380 nan 0.000 0.428 37 H N 0.474 119.562 119.070 0.029 0.000 2.297 37 H HA -0.137 4.419 4.556 0.000 0.000 0.289 37 H C 1.694 177.041 175.328 0.031 0.000 1.105 37 H CA 1.567 57.628 56.048 0.022 0.000 1.219 37 H CB -0.631 29.134 29.762 0.005 0.000 1.351 37 H HN 0.123 nan 8.280 nan 0.000 0.481 38 L N 0.893 122.080 121.223 -0.060 0.000 2.549 38 L HA -0.081 4.259 4.340 0.000 0.000 0.230 38 L C 2.364 179.238 176.870 0.007 0.000 1.162 38 L CA 1.692 56.455 54.840 -0.128 0.000 0.834 38 L CB -1.023 41.057 42.059 0.035 0.000 0.947 38 L HN 0.537 nan 8.230 nan 0.000 0.452 39 Q N -1.156 118.683 119.800 0.066 0.000 2.083 39 Q HA -0.074 4.266 4.340 0.000 0.000 0.198 39 Q C 2.111 178.142 176.000 0.051 0.000 0.969 39 Q CA 1.483 57.365 55.803 0.131 0.000 0.838 39 Q CB -0.360 28.436 28.738 0.096 0.000 0.900 39 Q HN 0.468 nan 8.270 nan 0.000 0.436 40 G N -0.681 108.100 108.800 -0.032 0.000 2.462 40 G HA2 -0.330 3.630 3.960 0.000 0.000 0.220 40 G HA3 -0.330 3.630 3.960 0.000 0.000 0.220 40 G C 1.087 175.917 174.900 -0.116 0.000 1.121 40 G CA 1.164 46.222 45.100 -0.070 0.000 0.758 40 G HN 0.544 nan 8.290 nan 0.000 0.559 41 H N 0.079 118.996 119.070 -0.255 0.000 2.276 41 H HA 0.039 4.595 4.556 0.000 0.000 0.301 41 H C 1.886 177.050 175.328 -0.273 0.000 1.073 41 H CA 1.419 57.282 56.048 -0.309 0.000 1.311 41 H CB -0.359 29.081 29.762 -0.537 0.000 1.379 41 H HN 0.338 nan 8.280 nan 0.000 0.494 42 F N 0.159 120.124 119.950 0.025 0.000 2.771 42 F HA 0.115 4.642 4.527 0.000 0.000 0.299 42 F C 2.457 178.191 175.800 -0.110 0.000 1.177 42 F CA 0.240 58.218 58.000 -0.038 0.000 1.450 42 F CB -0.182 38.850 39.000 0.053 0.000 1.114 42 F HN 0.336 nan 8.300 nan 0.000 0.587 43 A N -0.009 122.801 122.820 -0.017 0.000 1.855 43 A HA -0.153 4.167 4.320 0.000 0.000 0.215 43 A C 1.292 178.768 177.584 -0.180 0.000 1.191 43 A CA 0.968 52.962 52.037 -0.071 0.000 0.613 43 A CB -0.510 18.445 19.000 -0.076 0.000 0.829 43 A HN 0.380 nan 8.150 nan 0.000 0.442 44 E N -1.295 118.678 120.200 -0.379 0.000 2.322 44 E HA 0.326 4.676 4.350 0.000 0.000 0.257 44 E C -0.399 175.759 176.600 -0.737 0.000 1.155 44 E CA -0.244 55.795 56.400 -0.601 0.000 0.936 44 E CB 0.190 29.386 29.700 -0.839 0.000 1.130 44 E HN 0.633 nan 8.360 nan 0.000 0.465 45 H N -0.120 118.847 119.070 -0.172 0.000 2.284 45 H HA -0.185 4.371 4.556 0.000 0.000 0.322 45 H C -0.050 175.216 175.328 -0.103 0.000 0.973 45 H CA 1.022 56.974 56.048 -0.158 0.000 1.076 45 H CB -1.533 28.099 29.762 -0.217 0.000 1.596 45 H HN 0.459 nan 8.280 nan 0.000 0.361 46 K N 0.779 121.177 120.400 -0.003 0.000 2.504 46 K HA -0.057 4.263 4.320 0.000 0.000 0.195 46 K C 0.932 177.481 176.600 -0.087 0.000 1.036 46 K CA 1.156 57.453 56.287 0.017 0.000 0.984 46 K CB 0.143 32.637 32.500 -0.011 0.000 0.788 46 K HN 0.352 nan 8.250 nan 0.000 0.488 47 K N 0.781 121.118 120.400 -0.105 0.000 2.437 47 K HA 0.003 4.323 4.320 0.000 0.000 0.198 47 K C 0.144 176.572 176.600 -0.287 0.000 1.024 47 K CA 0.271 56.388 56.287 -0.283 0.000 1.148 47 K CB 0.198 32.653 32.500 -0.075 0.000 0.860 47 K HN -0.043 nan 8.250 nan 0.000 0.515 48 D N 0.757 121.115 120.400 -0.069 0.000 3.038 48 D HA -0.019 4.621 4.640 0.000 0.000 0.243 48 D C 0.637 177.050 176.300 0.189 0.000 1.245 48 D CA 0.055 54.136 54.000 0.135 0.000 0.871 48 D CB -0.173 40.811 40.800 0.306 0.000 1.089 48 D HN 0.215 nan 8.370 nan 0.000 0.464 49 H N -0.251 118.935 119.070 0.193 0.000 2.362 49 H HA -0.191 4.365 4.556 0.000 0.000 0.294 49 H C 1.271 176.652 175.328 0.088 0.000 1.113 49 H CA 1.476 57.579 56.048 0.092 0.000 1.253 49 H CB -0.193 29.598 29.762 0.049 0.000 1.363 49 H HN 0.519 nan 8.280 nan 0.000 0.494 50 H N 0.199 119.391 119.070 0.203 0.000 2.352 50 H HA -0.080 4.476 4.556 0.000 0.000 0.299 50 H C 2.479 177.893 175.328 0.144 0.000 1.097 50 H CA 1.766 57.898 56.048 0.140 0.000 1.311 50 H CB 0.143 29.971 29.762 0.109 0.000 1.377 50 H HN 0.202 nan 8.280 nan 0.000 0.504 51 S N -0.222 115.685 115.700 0.344 0.000 2.371 51 S HA -0.108 4.362 4.470 0.000 0.000 0.224 51 S C 2.044 176.846 174.600 0.337 0.000 1.029 51 S CA 0.798 59.215 58.200 0.363 0.000 0.978 51 S CB -0.073 63.408 63.200 0.468 0.000 0.833 51 S HN 0.353 nan 8.310 nan 0.000 0.466 52 R N 1.422 122.013 120.500 0.152 0.000 2.117 52 R HA -0.080 4.260 4.340 0.000 0.000 0.243 52 R C 2.491 178.708 176.300 -0.139 0.000 1.143 52 R CA 1.345 57.214 56.100 -0.384 0.000 0.968 52 R CB -0.162 29.801 30.300 -0.561 0.000 0.863 52 R HN 0.276 nan 8.270 nan 0.000 0.444 53 R N -0.592 119.885 120.500 -0.037 0.000 2.096 53 R HA -0.093 4.247 4.340 0.000 0.000 0.235 53 R C 2.115 178.415 176.300 -0.001 0.000 1.127 53 R CA 1.590 57.670 56.100 -0.033 0.000 0.968 53 R CB -0.440 29.835 30.300 -0.042 0.000 0.861 53 R HN 0.389 nan 8.270 nan 0.000 0.440 54 G N 0.818 109.645 108.800 0.045 0.000 2.443 54 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 54 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 54 G C 1.248 176.185 174.900 0.062 0.000 1.131 54 G CA 0.545 45.680 45.100 0.059 0.000 0.775 54 G HN 0.316 nan 8.290 nan 0.000 0.547 55 L N 0.366 121.631 121.223 0.070 0.000 2.023 55 L HA 0.196 4.536 4.340 0.000 0.000 0.205 55 L C 2.619 179.494 176.870 0.009 0.000 1.073 55 L CA 1.343 56.223 54.840 0.067 0.000 0.745 55 L CB -0.487 41.603 42.059 0.051 0.000 0.900 55 L HN 0.167 nan 8.230 nan 0.000 0.435 56 L N -0.339 120.863 121.223 -0.035 0.000 2.187 56 L HA -0.184 4.156 4.340 0.000 0.000 0.213 56 L C 2.751 179.615 176.870 -0.011 0.000 1.100 56 L CA 1.414 56.234 54.840 -0.032 0.000 0.765 56 L CB -0.668 41.361 42.059 -0.049 0.000 0.904 56 L HN 0.345 nan 8.230 nan 0.000 0.437 57 R N 0.275 120.773 120.500 -0.003 0.000 2.189 57 R HA -0.077 4.263 4.340 0.000 0.000 0.218 57 R C 2.202 178.507 176.300 0.010 0.000 1.074 57 R CA 0.855 56.957 56.100 0.003 0.000 0.991 57 R CB 0.023 30.326 30.300 0.005 0.000 0.883 57 R HN 0.359 nan 8.270 nan 0.000 0.457 58 M N -0.503 119.108 119.600 0.017 0.000 2.193 58 M HA -0.083 4.397 4.480 0.000 0.000 0.265 58 M C 2.120 178.431 176.300 0.017 0.000 1.071 58 M CA 1.019 56.331 55.300 0.020 0.000 1.140 58 M CB -0.003 32.617 32.600 0.034 0.000 1.369 58 M HN -0.046 nan 8.290 nan 0.000 0.423 59 V N 0.317 120.240 119.914 0.015 0.000 2.332 59 V HA -0.246 3.874 4.120 0.000 0.000 0.248 59 V C 2.400 178.503 176.094 0.015 0.000 1.055 59 V CA 2.207 64.516 62.300 0.014 0.000 1.038 59 V CB -1.109 30.718 31.823 0.007 0.000 0.651 59 V HN 0.432 nan 8.190 nan 0.000 0.450 60 S N -0.755 114.950 115.700 0.009 0.000 2.368 60 S HA -0.240 4.230 4.470 0.000 0.000 0.225 60 S C 2.012 176.621 174.600 0.014 0.000 1.030 60 S CA 1.232 59.438 58.200 0.009 0.000 0.999 60 S CB -0.379 62.822 63.200 0.002 0.000 0.844 60 S HN 0.540 nan 8.310 nan 0.000 0.459 61 Q N 1.214 121.022 119.800 0.013 0.000 2.030 61 Q HA -0.103 4.237 4.340 0.000 0.000 0.204 61 Q C 2.337 178.352 176.000 0.025 0.000 0.986 61 Q CA 1.422 57.234 55.803 0.014 0.000 0.843 61 Q CB -0.509 28.235 28.738 0.010 0.000 0.904 61 Q HN 0.510 nan 8.270 nan 0.000 0.420 62 R N 0.319 120.833 120.500 0.024 0.000 2.115 62 R HA -0.212 4.128 4.340 0.000 0.000 0.239 62 R C 2.370 178.704 176.300 0.056 0.000 1.133 62 R CA 2.147 58.267 56.100 0.032 0.000 0.935 62 R CB -0.107 30.207 30.300 0.024 0.000 0.853 62 R HN 0.075 nan 8.270 nan 0.000 0.433 63 R N 0.253 120.784 120.500 0.053 0.000 2.061 63 R HA -0.046 4.294 4.340 0.000 0.000 0.230 63 R C 2.181 178.524 176.300 0.071 0.000 1.140 63 R CA 1.869 58.010 56.100 0.067 0.000 0.940 63 R CB -0.035 30.295 30.300 0.049 0.000 0.839 63 R HN 0.143 nan 8.270 nan 0.000 0.429 64 K N 0.131 120.561 120.400 0.051 0.000 2.218 64 K HA -0.199 4.121 4.320 0.000 0.000 0.205 64 K C 1.966 178.617 176.600 0.085 0.000 1.046 64 K CA 1.289 57.606 56.287 0.049 0.000 0.933 64 K CB -0.132 32.380 32.500 0.021 0.000 0.728 64 K HN 0.208 nan 8.250 nan 0.000 0.454 65 L N 0.446 121.727 121.223 0.096 0.000 2.068 65 L HA -0.120 4.220 4.340 0.000 0.000 0.204 65 L C 2.252 179.247 176.870 0.207 0.000 1.076 65 L CA 0.715 55.645 54.840 0.150 0.000 0.753 65 L CB -0.262 41.861 42.059 0.106 0.000 0.910 65 L HN 0.126 nan 8.230 nan 0.000 0.439 66 L N -0.261 121.069 121.223 0.179 0.000 1.956 66 L HA -0.301 4.039 4.340 0.000 0.000 0.216 66 L C 2.325 179.282 176.870 0.144 0.000 1.073 66 L CA 1.660 56.655 54.840 0.259 0.000 0.762 66 L CB -0.908 41.350 42.059 0.331 0.000 0.889 66 L HN 0.323 nan 8.230 nan 0.000 0.433 67 D N -0.943 119.501 120.400 0.073 0.000 2.170 67 D HA -0.284 4.356 4.640 0.000 0.000 0.193 67 D C 1.750 178.058 176.300 0.014 0.000 1.004 67 D CA 1.672 55.661 54.000 -0.017 0.000 0.860 67 D CB -0.448 40.363 40.800 0.019 0.000 0.931 67 D HN 0.380 nan 8.370 nan 0.000 0.448 68 Y N 1.442 121.730 120.300 -0.020 0.000 2.084 68 Y HA -0.121 4.429 4.550 0.000 0.000 0.279 68 Y C 2.072 177.972 175.900 -0.000 0.000 1.119 68 Y CA 1.070 59.164 58.100 -0.010 0.000 1.101 68 Y CB -0.767 37.698 38.460 0.009 0.000 0.989 68 Y HN -0.032 nan 8.280 nan 0.000 0.484 69 L N 1.424 122.549 121.223 -0.164 0.000 2.450 69 L HA -0.231 4.109 4.340 0.000 0.000 0.225 69 L C 1.931 178.740 176.870 -0.103 0.000 1.145 69 L CA 2.137 56.858 54.840 -0.198 0.000 0.801 69 L CB -0.860 41.246 42.059 0.078 0.000 0.924 69 L HN 0.493 nan 8.230 nan 0.000 0.447 70 K N -0.309 119.983 120.400 -0.179 0.000 2.211 70 K HA -0.055 4.265 4.320 0.000 0.000 0.201 70 K C 2.084 178.544 176.600 -0.235 0.000 1.052 70 K CA 0.319 56.394 56.287 -0.352 0.000 0.973 70 K CB 0.196 32.199 32.500 -0.828 0.000 0.766 70 K HN 0.314 nan 8.250 nan 0.000 0.466 71 R N 0.115 120.492 120.500 -0.205 0.000 2.100 71 R HA 0.052 4.392 4.340 0.000 0.000 0.220 71 R C 2.047 178.258 176.300 -0.148 0.000 1.091 71 R CA 0.553 56.567 56.100 -0.144 0.000 0.986 71 R CB 0.035 30.283 30.300 -0.087 0.000 0.888 71 R HN -0.080 nan 8.270 nan 0.000 0.444 72 K N 0.503 120.754 120.400 -0.250 0.000 2.211 72 K HA -0.065 4.255 4.320 0.000 0.000 0.203 72 K C -0.213 176.310 176.600 -0.130 0.000 1.050 72 K CA 0.927 57.078 56.287 -0.228 0.000 0.945 72 K CB -0.007 32.237 32.500 -0.426 0.000 0.732 72 K HN 0.061 nan 8.250 nan 0.000 0.451 73 D N -1.125 119.212 120.400 -0.106 0.000 2.229 73 D HA 0.011 4.651 4.640 0.000 0.000 0.209 73 D C 0.763 177.060 176.300 -0.006 0.000 1.295 73 D CA -0.095 53.878 54.000 -0.046 0.000 0.913 73 D CB 0.400 41.179 40.800 -0.035 0.000 1.581 73 D HN -0.287 nan 8.370 nan 0.000 0.502 74 V N 2.616 122.529 119.914 -0.002 0.000 2.252 74 V HA -0.261 3.859 4.120 0.000 0.000 0.249 74 V C 2.724 178.872 176.094 0.090 0.000 1.056 74 V CA 2.444 64.766 62.300 0.037 0.000 1.022 74 V CB -1.018 30.814 31.823 0.016 0.000 0.641 74 V HN 0.640 nan 8.190 nan 0.000 0.445 75 A N -0.210 122.641 122.820 0.051 0.000 1.948 75 A HA -0.274 4.046 4.320 0.000 0.000 0.220 75 A C 2.415 180.029 177.584 0.050 0.000 1.177 75 A CA 2.258 54.323 52.037 0.046 0.000 0.636 75 A CB -0.548 18.465 19.000 0.023 0.000 0.815 75 A HN 0.543 nan 8.150 nan 0.000 0.449 76 R N -2.649 117.883 120.500 0.054 0.000 2.119 76 R HA -0.045 4.295 4.340 0.000 0.000 0.222 76 R C 2.112 178.458 176.300 0.076 0.000 1.088 76 R CA 1.288 57.418 56.100 0.050 0.000 0.984 76 R CB -0.402 29.922 30.300 0.039 0.000 0.884 76 R HN 0.719 nan 8.270 nan 0.000 0.447 77 Y N 1.608 121.904 120.300 -0.007 0.000 2.089 77 Y HA -0.270 4.280 4.550 0.000 0.000 0.282 77 Y C 2.549 178.458 175.900 0.016 0.000 1.139 77 Y CA 2.181 60.282 58.100 0.002 0.000 1.123 77 Y CB -0.631 37.821 38.460 -0.014 0.000 0.980 77 Y HN 0.098 nan 8.280 nan 0.000 0.493 78 T N -1.681 112.927 114.554 0.090 0.000 2.897 78 T HA -0.224 4.126 4.350 0.000 0.000 0.271 78 T C 1.654 176.317 174.700 -0.063 0.000 1.084 78 T CA 1.740 63.839 62.100 -0.002 0.000 1.123 78 T CB -0.402 68.518 68.868 0.087 0.000 0.865 78 T HN 0.561 nan 8.240 nan 0.000 0.496 79 Q N -0.333 119.444 119.800 -0.040 0.000 2.331 79 Q HA 0.245 4.585 4.340 0.000 0.000 0.203 79 Q C 2.187 178.163 176.000 -0.040 0.000 0.944 79 Q CA 0.388 56.171 55.803 -0.034 0.000 0.892 79 Q CB -0.055 28.674 28.738 -0.015 0.000 0.983 79 Q HN 0.532 nan 8.270 nan 0.000 0.482 80 L N 0.786 121.962 121.223 -0.077 0.000 2.034 80 L HA -0.107 4.233 4.340 0.000 0.000 0.203 80 L C 2.350 179.182 176.870 -0.064 0.000 1.074 80 L CA 1.005 55.831 54.840 -0.022 0.000 0.748 80 L CB -0.295 41.726 42.059 -0.063 0.000 0.905 80 L HN 0.256 nan 8.230 nan 0.000 0.439 81 I N -2.368 118.054 120.570 -0.246 0.000 2.335 81 I HA -0.293 3.877 4.170 0.000 0.000 0.251 81 I C 2.286 178.353 176.117 -0.084 0.000 1.129 81 I CA 1.650 62.835 61.300 -0.190 0.000 1.402 81 I CB -0.794 37.028 38.000 -0.296 0.000 1.069 81 I HN 0.421 nan 8.210 nan 0.000 0.424 82 E N 2.136 122.288 120.200 -0.080 0.000 2.097 82 E HA -0.285 4.065 4.350 0.000 0.000 0.196 82 E C 2.165 178.761 176.600 -0.008 0.000 1.000 82 E CA 1.388 57.767 56.400 -0.036 0.000 0.804 82 E CB -0.073 29.606 29.700 -0.035 0.000 0.740 82 E HN 0.533 nan 8.360 nan 0.000 0.454 83 R N -0.173 120.336 120.500 0.015 0.000 2.568 83 R HA 0.176 4.516 4.340 0.000 0.000 0.288 83 R C 0.871 177.260 176.300 0.147 0.000 1.077 83 R CA -0.058 56.073 56.100 0.052 0.000 1.102 83 R CB 0.225 30.524 30.300 -0.002 0.000 1.278 83 R HN 0.263 nan 8.270 nan 0.000 0.560 84 L N -2.330 118.945 121.223 0.087 0.000 3.679 84 L HA 0.269 4.609 4.340 0.000 0.000 0.342 84 L C 0.885 177.773 176.870 0.031 0.000 1.170 84 L CA 0.410 55.296 54.840 0.077 0.000 1.221 84 L CB 1.132 43.217 42.059 0.044 0.000 1.654 84 L HN 0.420 nan 8.230 nan 0.000 0.628 85 G N 1.441 110.250 108.800 0.015 0.000 2.155 85 G HA2 -0.280 3.680 3.960 0.000 0.000 0.257 85 G HA3 -0.280 3.680 3.960 0.000 0.000 0.257 85 G C 0.425 175.328 174.900 0.004 0.000 0.983 85 G CA 0.787 45.892 45.100 0.009 0.000 0.676 85 G HN 0.220 nan 8.290 nan 0.000 0.528 86 L N -1.831 119.387 121.223 -0.008 0.000 2.603 86 L HA 0.623 4.963 4.340 0.000 0.000 0.173 86 L C 1.588 178.460 176.870 0.004 0.000 1.087 86 L CA -0.677 54.160 54.840 -0.005 0.000 1.011 86 L CB -0.059 41.989 42.059 -0.018 0.000 1.695 86 L HN 0.159 nan 8.230 nan 0.000 0.494 87 R N 1.013 121.527 120.500 0.023 0.000 2.381 87 R HA -0.145 4.195 4.340 0.000 0.000 0.314 87 R C -0.754 175.568 176.300 0.036 0.000 1.073 87 R CA 0.179 56.309 56.100 0.049 0.000 0.953 87 R CB -0.780 29.561 30.300 0.069 0.000 2.657 87 R HN 0.389 nan 8.270 nan 0.000 0.507 88 R N 0.000 120.520 120.500 0.034 0.000 2.786 88 R HA 0.000 4.340 4.340 0.000 0.000 0.208 88 R CA 0.000 56.115 56.100 0.026 0.000 0.921 88 R CB 0.000 30.314 30.300 0.023 0.000 0.687 88 R HN 0.000 nan 8.270 nan 0.000 0.535