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 1d3b_1_B DATA FIRST_RESID 7 DATA SEQUENCE SKMLQHIDYR MRCILQDGRI FIGTFKAFDK HMNLILCDCD EFRKIKPKNS DATA SEQUENCE KQAEREEKRV LGLVLLRGEN LVSMTVEGPP P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.623 174.600 0.038 0.000 1.055 7 S CA 0.000 58.226 58.200 0.044 0.000 1.107 7 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 8 K N 1.374 121.779 120.400 0.009 0.000 2.183 8 K HA 0.355 4.675 4.320 0.000 0.000 0.272 8 K C -0.436 176.152 176.600 -0.019 0.000 1.113 8 K CA -0.189 56.100 56.287 0.003 0.000 0.949 8 K CB 0.465 32.963 32.500 -0.003 0.000 1.365 8 K HN 0.352 nan 8.250 nan 0.000 0.420 9 M N 1.730 121.272 119.600 -0.097 0.000 2.198 9 M HA 0.070 4.550 4.480 0.000 0.000 0.326 9 M C 0.877 177.096 176.300 -0.135 0.000 0.924 9 M CA 0.063 55.225 55.300 -0.230 0.000 1.118 9 M CB 0.176 32.096 32.600 -1.134 0.000 1.947 9 M HN 0.456 nan 8.290 nan 0.000 0.662 10 L N 1.416 122.686 121.223 0.079 0.000 2.362 10 L HA -0.106 4.234 4.340 0.000 0.000 0.219 10 L C 2.089 178.986 176.870 0.045 0.000 1.134 10 L CA 1.941 56.890 54.840 0.183 0.000 0.807 10 L CB -0.615 41.565 42.059 0.201 0.000 0.927 10 L HN 0.572 nan 8.230 nan 0.000 0.447 11 Q N -2.352 117.420 119.800 -0.047 0.000 2.245 11 Q HA -0.170 4.170 4.340 0.000 0.000 0.201 11 Q C 1.374 177.285 176.000 -0.147 0.000 0.955 11 Q CA 1.303 57.027 55.803 -0.132 0.000 0.870 11 Q CB -0.612 27.954 28.738 -0.286 0.000 0.945 11 Q HN 0.562 nan 8.270 nan 0.000 0.461 12 H N 0.352 119.424 119.070 0.004 0.000 2.551 12 H HA 0.158 4.714 4.556 0.000 0.000 0.266 12 H C 0.466 175.919 175.328 0.207 0.000 0.977 12 H CA -0.029 56.056 56.048 0.062 0.000 1.163 12 H CB 0.276 30.136 29.762 0.163 0.000 1.381 12 H HN 0.213 nan 8.280 nan 0.000 0.581 13 I N 2.066 122.696 120.570 0.099 0.000 2.845 13 I HA -0.207 3.963 4.170 0.000 0.000 0.296 13 I C 1.020 177.228 176.117 0.151 0.000 1.216 13 I CA 0.895 62.170 61.300 -0.042 0.000 1.438 13 I CB 0.269 38.224 38.000 -0.076 0.000 1.342 13 I HN 0.371 nan 8.210 nan 0.000 0.577 14 D N 3.035 123.508 120.400 0.122 0.000 2.792 14 D HA -0.268 4.372 4.640 0.000 0.000 0.192 14 D C -0.107 176.305 176.300 0.186 0.000 1.007 14 D CA 1.200 55.277 54.000 0.127 0.000 1.020 14 D CB -0.968 39.871 40.800 0.065 0.000 1.089 14 D HN 0.484 nan 8.370 nan 0.000 0.438 15 Y N 0.532 120.924 120.300 0.154 0.000 2.298 15 Y HA 0.334 4.884 4.550 0.000 0.000 0.329 15 Y C 1.485 177.483 175.900 0.163 0.000 1.293 15 Y CA 0.052 58.246 58.100 0.157 0.000 1.388 15 Y CB 0.637 39.219 38.460 0.203 0.000 1.309 15 Y HN -0.311 nan 8.280 nan 0.000 0.544 16 R N 2.812 123.490 120.500 0.295 0.000 2.216 16 R HA 0.312 4.652 4.340 0.000 0.000 0.332 16 R C -0.866 175.531 176.300 0.161 0.000 1.056 16 R CA -0.165 56.050 56.100 0.192 0.000 0.901 16 R CB 0.421 30.796 30.300 0.124 0.000 1.039 16 R HN 0.590 nan 8.270 nan 0.000 0.456 17 M N 1.959 121.619 119.600 0.101 0.000 2.602 17 M HA 0.433 4.913 4.480 0.000 0.000 0.312 17 M C 0.138 176.428 176.300 -0.016 0.000 1.181 17 M CA -0.863 54.428 55.300 -0.016 0.000 0.910 17 M CB 2.108 34.614 32.600 -0.157 0.000 1.723 17 M HN 0.297 nan 8.290 nan 0.000 0.459 18 R N 1.257 121.726 120.500 -0.051 0.000 2.215 18 R HA 0.521 4.861 4.340 0.000 0.000 0.337 18 R C -1.590 174.684 176.300 -0.043 0.000 1.010 18 R CA -0.188 55.897 56.100 -0.025 0.000 0.871 18 R CB 0.319 30.592 30.300 -0.045 0.000 1.134 18 R HN 0.804 nan 8.270 nan 0.000 0.477 19 C N 7.113 126.424 119.300 0.020 0.000 2.239 19 C HA 0.471 4.931 4.460 0.000 0.000 0.323 19 C C 0.262 175.321 174.990 0.114 0.000 1.205 19 C CA -0.933 58.093 59.018 0.013 0.000 1.584 19 C CB -0.515 27.220 27.740 -0.008 0.000 2.201 19 C HN 0.720 nan 8.230 nan 0.000 0.475 20 I N 4.309 124.911 120.570 0.053 0.000 2.336 20 I HA 0.348 4.518 4.170 0.000 0.000 0.292 20 I C 0.142 176.302 176.117 0.072 0.000 0.991 20 I CA -0.189 61.159 61.300 0.080 0.000 1.227 20 I CB 0.819 38.837 38.000 0.030 0.000 1.366 20 I HN 0.477 nan 8.210 nan 0.000 0.466 21 L N 4.848 126.146 121.223 0.124 0.000 2.479 21 L HA 0.206 4.546 4.340 0.000 0.000 0.249 21 L C 1.595 178.499 176.870 0.056 0.000 1.178 21 L CA -0.239 54.654 54.840 0.088 0.000 0.811 21 L CB 0.522 42.662 42.059 0.134 0.000 1.187 21 L HN 0.681 nan 8.230 nan 0.000 0.480 22 Q N 0.593 120.416 119.800 0.039 0.000 2.181 22 Q HA -0.224 4.116 4.340 0.000 0.000 0.205 22 Q C 1.075 177.093 176.000 0.030 0.000 0.980 22 Q CA 2.075 57.893 55.803 0.026 0.000 0.862 22 Q CB 0.107 28.856 28.738 0.019 0.000 0.905 22 Q HN 0.821 nan 8.270 nan 0.000 0.429 23 D N -2.053 118.372 120.400 0.042 0.000 2.349 23 D HA 0.056 4.696 4.640 0.000 0.000 0.224 23 D C 1.047 177.371 176.300 0.040 0.000 1.029 23 D CA 0.907 54.930 54.000 0.038 0.000 0.879 23 D CB 0.170 40.995 40.800 0.042 0.000 0.906 23 D HN 0.425 nan 8.370 nan 0.000 0.528 24 G N 0.151 108.980 108.800 0.048 0.000 2.176 24 G HA2 -0.293 3.667 3.960 0.000 0.000 0.232 24 G HA3 -0.293 3.667 3.960 0.000 0.000 0.232 24 G C 0.200 175.130 174.900 0.049 0.000 0.986 24 G CA -0.237 44.886 45.100 0.039 0.000 0.643 24 G HN 0.433 nan 8.290 nan 0.000 0.522 25 R N -0.106 120.441 120.500 0.079 0.000 2.537 25 R HA 0.542 4.882 4.340 0.000 0.000 0.280 25 R C 0.262 176.611 176.300 0.081 0.000 1.058 25 R CA 0.231 56.365 56.100 0.056 0.000 1.057 25 R CB 0.528 30.905 30.300 0.128 0.000 0.973 25 R HN 0.328 nan 8.270 nan 0.000 0.438 26 I N 3.811 124.364 120.570 -0.028 0.000 2.382 26 I HA 0.233 4.403 4.170 0.000 0.000 0.286 26 I C -0.769 175.311 176.117 -0.061 0.000 1.002 26 I CA -0.448 60.876 61.300 0.040 0.000 1.135 26 I CB 0.921 38.947 38.000 0.043 0.000 1.288 26 I HN 0.349 nan 8.210 nan 0.000 0.448 27 F N 6.957 126.959 119.950 0.087 0.000 2.404 27 F HA 0.518 5.045 4.527 0.000 0.000 0.354 27 F C 0.175 176.030 175.800 0.091 0.000 1.122 27 F CA -0.428 57.625 58.000 0.089 0.000 1.080 27 F CB 1.014 40.039 39.000 0.041 0.000 1.131 27 F HN 0.210 nan 8.300 nan 0.000 0.471 28 I N 3.150 123.868 120.570 0.245 0.000 2.389 28 I HA 0.725 4.895 4.170 0.000 0.000 0.288 28 I C 0.252 176.481 176.117 0.186 0.000 0.999 28 I CA -0.223 61.190 61.300 0.187 0.000 1.129 28 I CB 1.454 39.553 38.000 0.164 0.000 1.288 28 I HN 0.708 nan 8.210 nan 0.000 0.444 29 G N 3.058 111.953 108.800 0.157 0.000 2.645 29 G HA2 0.460 4.420 3.960 0.000 0.000 0.292 29 G HA3 0.460 4.420 3.960 0.000 0.000 0.292 29 G C -1.313 173.683 174.900 0.161 0.000 1.415 29 G CA -0.477 44.716 45.100 0.156 0.000 0.785 29 G HN 0.294 nan 8.290 nan 0.000 0.483 30 T N 1.373 116.025 114.554 0.163 0.000 2.729 30 T HA 0.315 4.665 4.350 0.000 0.000 0.296 30 T C -0.545 174.313 174.700 0.264 0.000 0.928 30 T CA -0.073 62.139 62.100 0.188 0.000 1.045 30 T CB 0.677 69.625 68.868 0.133 0.000 0.902 30 T HN 0.336 nan 8.240 nan 0.000 0.500 31 F N 4.494 124.512 119.950 0.113 0.000 2.494 31 F HA 0.244 4.771 4.527 0.000 0.000 0.369 31 F C 1.069 176.948 175.800 0.132 0.000 1.098 31 F CA -0.813 57.257 58.000 0.116 0.000 1.154 31 F CB 0.313 39.377 39.000 0.108 0.000 1.103 31 F HN 0.422 nan 8.300 nan 0.000 0.549 32 K N 4.090 124.551 120.400 0.101 0.000 2.391 32 K HA 0.453 4.773 4.320 0.000 0.000 0.197 32 K C -0.146 176.397 176.600 -0.095 0.000 1.087 32 K CA 0.444 56.716 56.287 -0.024 0.000 1.012 32 K CB 0.716 33.245 32.500 0.047 0.000 0.925 32 K HN 0.548 nan 8.250 nan 0.000 0.547 33 A N 0.936 123.722 122.820 -0.057 0.000 2.608 33 A HA 0.658 4.978 4.320 0.000 0.000 0.292 33 A C -1.437 176.294 177.584 0.245 0.000 1.066 33 A CA -0.847 51.186 52.037 -0.006 0.000 0.676 33 A CB 0.828 19.830 19.000 0.003 0.000 1.277 33 A HN 0.133 nan 8.150 nan 0.000 0.413 34 F N -0.290 119.683 119.950 0.038 0.000 2.831 34 F HA 0.899 5.426 4.527 0.000 0.000 0.318 34 F C -1.101 174.749 175.800 0.084 0.000 1.174 34 F CA -0.433 57.668 58.000 0.168 0.000 0.918 34 F CB 1.159 40.375 39.000 0.360 0.000 1.364 34 F HN 0.773 nan 8.300 nan 0.000 0.475 35 D N -1.145 119.347 120.400 0.155 0.000 2.759 35 D HA 0.213 4.853 4.640 0.000 0.000 0.321 35 D C -0.066 176.280 176.300 0.076 0.000 1.267 35 D CA -0.572 53.398 54.000 -0.050 0.000 0.933 35 D CB 1.090 41.874 40.800 -0.026 0.000 1.431 35 D HN 0.721 nan 8.370 nan 0.000 0.504 36 K N -0.811 119.521 120.400 -0.113 0.000 2.209 36 K HA -0.152 4.168 4.320 0.000 0.000 0.204 36 K C 1.007 177.503 176.600 -0.174 0.000 1.048 36 K CA 1.057 57.250 56.287 -0.158 0.000 0.940 36 K CB -0.496 31.831 32.500 -0.289 0.000 0.729 36 K HN 0.390 nan 8.250 nan 0.000 0.451 37 H N 0.393 119.505 119.070 0.070 0.000 2.548 37 H HA 0.166 4.722 4.556 0.000 0.000 0.268 37 H C 0.540 175.907 175.328 0.065 0.000 0.975 37 H CA 0.889 56.969 56.048 0.053 0.000 1.195 37 H CB 0.255 30.036 29.762 0.033 0.000 1.397 37 H HN 0.174 nan 8.280 nan 0.000 0.572 38 M N -0.376 119.337 119.600 0.189 0.000 3.042 38 M HA -0.176 4.304 4.480 0.000 0.000 0.223 38 M C -0.703 175.690 176.300 0.155 0.000 0.549 38 M CA 0.065 55.468 55.300 0.172 0.000 0.846 38 M CB -2.156 30.500 32.600 0.093 0.000 3.013 38 M HN 0.178 nan 8.290 nan 0.000 0.338 39 N N 2.028 120.833 118.700 0.174 0.000 2.497 39 N HA 0.567 5.307 4.740 0.000 0.000 0.268 39 N C -0.015 175.599 175.510 0.172 0.000 1.171 39 N CA 0.254 53.378 53.050 0.124 0.000 0.948 39 N CB 0.857 39.409 38.487 0.108 0.000 1.069 39 N HN 0.462 nan 8.380 nan 0.000 0.460 40 L N 1.719 123.025 121.223 0.139 0.000 2.333 40 L HA 0.577 4.917 4.340 0.000 0.000 0.269 40 L C -0.077 176.901 176.870 0.180 0.000 1.010 40 L CA -0.997 53.986 54.840 0.240 0.000 0.818 40 L CB 1.746 43.914 42.059 0.182 0.000 1.306 40 L HN 0.203 nan 8.230 nan 0.000 0.430 41 I N 3.477 124.198 120.570 0.251 0.000 2.354 41 I HA 0.391 4.561 4.170 0.000 0.000 0.286 41 I C -0.513 175.741 176.117 0.228 0.000 1.007 41 I CA -0.214 61.188 61.300 0.171 0.000 1.167 41 I CB 1.398 39.468 38.000 0.115 0.000 1.320 41 I HN 0.424 nan 8.210 nan 0.000 0.458 42 L N 6.692 128.017 121.223 0.170 0.000 2.316 42 L HA 0.408 4.748 4.340 0.000 0.000 0.280 42 L C 0.204 177.158 176.870 0.141 0.000 1.006 42 L CA -0.563 54.387 54.840 0.183 0.000 0.836 42 L CB 1.808 43.965 42.059 0.164 0.000 1.221 42 L HN 0.690 nan 8.230 nan 0.000 0.418 43 C N 2.132 121.513 119.300 0.135 0.000 2.459 43 C HA 0.394 4.854 4.460 0.000 0.000 0.374 43 C C 0.568 175.617 174.990 0.100 0.000 1.241 43 C CA -0.515 58.563 59.018 0.101 0.000 2.352 43 C CB 0.777 28.566 27.740 0.082 0.000 2.490 43 C HN 0.968 nan 8.230 nan 0.000 0.583 44 D N 1.269 121.717 120.400 0.081 0.000 2.697 44 D HA -0.193 4.447 4.640 0.000 0.000 0.235 44 D C -0.079 176.277 176.300 0.093 0.000 1.167 44 D CA 1.051 55.095 54.000 0.074 0.000 0.656 44 D CB -1.304 39.536 40.800 0.066 0.000 1.025 44 D HN 0.883 nan 8.370 nan 0.000 0.419 45 C N 1.167 120.528 119.300 0.101 0.000 2.350 45 C HA 0.427 4.887 4.460 0.000 0.000 0.348 45 C C -0.131 174.915 174.990 0.093 0.000 1.260 45 C CA -0.454 58.643 59.018 0.131 0.000 1.966 45 C CB 0.707 28.553 27.740 0.176 0.000 2.380 45 C HN 0.245 nan 8.230 nan 0.000 0.535 46 D N 2.755 123.203 120.400 0.080 0.000 2.527 46 D HA 0.377 5.017 4.640 0.000 0.000 0.233 46 D C -0.976 175.212 176.300 -0.186 0.000 1.063 46 D CA -0.224 53.726 54.000 -0.083 0.000 0.880 46 D CB 1.698 42.391 40.800 -0.178 0.000 1.457 46 D HN 0.725 nan 8.370 nan 0.000 0.475 47 E N 1.061 120.993 120.200 -0.446 0.000 2.171 47 E HA 0.412 4.762 4.350 0.000 0.000 0.271 47 E C -1.346 174.871 176.600 -0.640 0.000 0.916 47 E CA -0.549 55.443 56.400 -0.681 0.000 0.774 47 E CB 0.950 30.136 29.700 -0.857 0.000 1.128 47 E HN 0.162 nan 8.360 nan 0.000 0.403 48 F N 3.502 123.259 119.950 -0.322 0.000 2.482 48 F HA 0.476 5.003 4.527 0.000 0.000 0.331 48 F C 0.188 175.885 175.800 -0.172 0.000 1.115 48 F CA -0.788 57.099 58.000 -0.187 0.000 0.955 48 F CB 1.523 40.448 39.000 -0.126 0.000 1.136 48 F HN 0.306 nan 8.300 nan 0.000 0.452 49 R N 2.008 122.524 120.500 0.026 0.000 2.686 49 R HA 0.681 5.021 4.340 0.000 0.000 0.286 49 R C -1.506 174.814 176.300 0.035 0.000 0.969 49 R CA -1.237 54.870 56.100 0.011 0.000 0.898 49 R CB 2.220 32.506 30.300 -0.023 0.000 1.183 49 R HN 0.538 nan 8.270 nan 0.000 0.456 50 K N 2.575 122.991 120.400 0.026 0.000 2.339 50 K HA 0.456 4.776 4.320 0.000 0.000 0.264 50 K C -0.728 175.878 176.600 0.011 0.000 0.986 50 K CA -0.361 55.939 56.287 0.021 0.000 0.866 50 K CB 1.605 34.114 32.500 0.015 0.000 1.103 50 K HN 0.429 nan 8.250 nan 0.000 0.441 51 I N 2.553 123.128 120.570 0.009 0.000 2.433 51 I HA 0.261 4.431 4.170 0.000 0.000 0.292 51 I C -0.344 175.775 176.117 0.004 0.000 1.001 51 I CA -0.719 60.584 61.300 0.005 0.000 1.119 51 I CB 1.691 39.692 38.000 0.003 0.000 1.289 51 I HN 0.371 nan 8.210 nan 0.000 0.438 52 K N 7.635 128.037 120.400 0.004 0.000 2.281 52 K HA 0.496 4.816 4.320 0.000 0.000 0.272 52 K C -2.427 174.174 176.600 0.002 0.000 1.048 52 K CA -1.552 54.736 56.287 0.002 0.000 0.898 52 K CB 0.974 33.475 32.500 0.002 0.000 1.128 52 K HN 0.234 nan 8.250 nan 0.000 0.460 53 P HA 0.052 nan 4.420 nan 0.000 0.269 53 P C -0.085 177.215 177.300 0.001 0.000 1.215 53 P CA -0.254 62.847 63.100 0.001 0.000 0.780 53 P CB 0.755 32.455 31.700 0.001 0.000 0.898 54 K N 0.430 120.831 120.400 0.001 0.000 2.057 54 K HA -0.078 4.242 4.320 0.000 0.000 0.206 54 K C 1.018 177.618 176.600 0.001 0.000 1.050 54 K CA 0.742 57.030 56.287 0.001 0.000 0.935 54 K CB -0.201 32.299 32.500 0.001 0.000 0.715 54 K HN 0.453 nan 8.250 nan 0.000 0.439 55 N N 1.359 120.059 118.700 0.001 0.000 2.438 55 N HA -0.054 4.686 4.740 0.000 0.000 0.267 55 N C 0.579 176.089 175.510 0.000 0.000 1.222 55 N CA 0.177 53.228 53.050 0.000 0.000 0.930 55 N CB 1.133 39.620 38.487 0.000 0.000 1.083 55 N HN 0.110 nan 8.380 nan 0.000 0.476 56 S N 3.562 119.262 115.700 0.000 0.000 2.474 56 S HA -0.037 4.433 4.470 0.000 0.000 0.235 56 S C 1.156 175.756 174.600 -0.000 0.000 0.997 56 S CA 0.732 58.932 58.200 0.000 0.000 0.949 56 S CB 0.040 63.240 63.200 -0.000 0.000 0.766 56 S HN 0.599 nan 8.310 nan 0.000 0.517 57 K N 0.479 120.879 120.400 -0.000 0.000 2.444 57 K HA 0.181 4.501 4.320 0.000 0.000 0.193 57 K C 0.207 176.806 176.600 -0.000 0.000 1.024 57 K CA 0.241 56.528 56.287 -0.000 0.000 1.077 57 K CB 0.122 32.621 32.500 -0.000 0.000 0.833 57 K HN 0.426 nan 8.250 nan 0.000 0.517 58 Q N 0.217 120.018 119.800 0.000 0.000 2.235 58 Q HA 0.417 4.757 4.340 0.000 0.000 0.256 58 Q C -0.481 175.519 176.000 0.000 0.000 0.951 58 Q CA -0.352 55.451 55.803 0.000 0.000 0.890 58 Q CB 1.838 30.576 28.738 0.000 0.000 1.279 58 Q HN 0.086 nan 8.270 nan 0.000 0.444 59 A N 1.264 124.085 122.820 0.001 0.000 2.279 59 A HA 0.278 4.598 4.320 0.000 0.000 0.303 59 A C 0.104 177.689 177.584 0.001 0.000 1.108 59 A CA -0.495 51.543 52.037 0.001 0.000 0.830 59 A CB 0.369 19.370 19.000 0.001 0.000 1.106 59 A HN 0.792 nan 8.150 nan 0.000 0.493 60 E N 0.412 120.613 120.200 0.002 0.000 2.481 60 E HA 0.161 4.511 4.350 0.000 0.000 0.263 60 E C 0.181 176.784 176.600 0.004 0.000 0.992 60 E CA 0.231 56.632 56.400 0.003 0.000 0.938 60 E CB 0.365 30.066 29.700 0.002 0.000 0.933 60 E HN 0.652 nan 8.360 nan 0.000 0.453 61 R N 2.383 122.886 120.500 0.006 0.000 2.905 61 R HA 0.546 4.886 4.340 0.000 0.000 0.260 61 R C -0.842 175.467 176.300 0.014 0.000 1.086 61 R CA -1.011 55.094 56.100 0.009 0.000 0.978 61 R CB 1.326 31.629 30.300 0.005 0.000 1.215 61 R HN 0.471 nan 8.270 nan 0.000 0.480 62 E N 0.040 120.252 120.200 0.020 0.000 2.317 62 E HA 0.270 4.620 4.350 0.000 0.000 0.270 62 E C -1.366 175.245 176.600 0.019 0.000 0.885 62 E CA -0.755 55.666 56.400 0.035 0.000 0.760 62 E CB 2.479 32.219 29.700 0.065 0.000 1.227 62 E HN 0.540 nan 8.360 nan 0.000 0.434 63 E N 2.071 122.274 120.200 0.005 0.000 2.266 63 E HA 0.366 4.716 4.350 0.000 0.000 0.268 63 E C -1.071 175.451 176.600 -0.129 0.000 0.879 63 E CA -0.812 55.558 56.400 -0.049 0.000 0.762 63 E CB 2.634 32.298 29.700 -0.060 0.000 1.199 63 E HN 0.126 nan 8.360 nan 0.000 0.422 64 K N 2.717 122.990 120.400 -0.212 0.000 2.397 64 K HA 0.445 4.765 4.320 0.000 0.000 0.253 64 K C -1.107 175.287 176.600 -0.342 0.000 0.932 64 K CA -0.684 55.322 56.287 -0.468 0.000 0.795 64 K CB 1.341 33.528 32.500 -0.522 0.000 1.159 64 K HN 0.439 nan 8.250 nan 0.000 0.424 65 R N 2.614 122.881 120.500 -0.389 0.000 2.513 65 R HA 0.340 4.680 4.340 0.000 0.000 0.301 65 R C -0.939 175.224 176.300 -0.229 0.000 0.968 65 R CA -0.964 54.996 56.100 -0.234 0.000 0.872 65 R CB 2.184 32.384 30.300 -0.166 0.000 1.177 65 R HN 0.270 nan 8.270 nan 0.000 0.444 66 V N 5.627 125.454 119.914 -0.146 0.000 2.432 66 V HA 0.118 4.238 4.120 0.000 0.000 0.271 66 V C 1.066 177.132 176.094 -0.046 0.000 1.046 66 V CA 0.201 62.445 62.300 -0.094 0.000 0.945 66 V CB 1.003 32.791 31.823 -0.060 0.000 0.992 66 V HN 0.738 nan 8.190 nan 0.000 0.471 67 L N 4.070 125.285 121.223 -0.013 0.000 2.488 67 L HA 0.596 4.936 4.340 0.000 0.000 0.186 67 L C 1.405 178.298 176.870 0.037 0.000 1.124 67 L CA 0.900 55.756 54.840 0.027 0.000 0.838 67 L CB -0.380 41.727 42.059 0.080 0.000 1.107 67 L HN 0.871 nan 8.230 nan 0.000 0.494 68 G N 0.336 109.166 108.800 0.050 0.000 2.390 68 G HA2 -0.170 3.790 3.960 0.000 0.000 0.202 68 G HA3 -0.170 3.790 3.960 0.000 0.000 0.202 68 G C -1.485 173.453 174.900 0.064 0.000 1.210 68 G CA -0.289 44.840 45.100 0.048 0.000 1.271 68 G HN 0.020 nan 8.290 nan 0.000 0.543 69 L N 1.653 122.909 121.223 0.055 0.000 2.283 69 L HA 0.710 5.051 4.340 0.000 0.000 0.287 69 L C -0.013 176.893 176.870 0.060 0.000 1.073 69 L CA -0.437 54.438 54.840 0.060 0.000 0.822 69 L CB 0.972 43.059 42.059 0.047 0.000 1.186 69 L HN 0.572 nan 8.230 nan 0.000 0.436 70 V N 6.475 126.433 119.914 0.073 0.000 2.555 70 V HA 0.391 4.511 4.120 0.000 0.000 0.302 70 V C -0.223 175.895 176.094 0.041 0.000 1.038 70 V CA -0.696 61.640 62.300 0.060 0.000 0.887 70 V CB 1.867 33.745 31.823 0.092 0.000 0.991 70 V HN 0.650 nan 8.190 nan 0.000 0.434 71 L N 5.690 126.921 121.223 0.013 0.000 2.276 71 L HA 0.581 4.921 4.340 0.000 0.000 0.286 71 L C -1.034 175.806 176.870 -0.051 0.000 1.024 71 L CA -0.640 54.204 54.840 0.006 0.000 0.826 71 L CB 1.158 43.225 42.059 0.013 0.000 1.211 71 L HN 0.579 nan 8.230 nan 0.000 0.422 72 L N 5.816 126.991 121.223 -0.080 0.000 2.264 72 L HA 0.437 4.777 4.340 0.000 0.000 0.289 72 L C -0.007 176.796 176.870 -0.112 0.000 1.044 72 L CA -0.125 54.600 54.840 -0.192 0.000 0.807 72 L CB 1.003 42.889 42.059 -0.289 0.000 1.192 72 L HN 0.543 nan 8.230 nan 0.000 0.425 73 R N 3.456 123.886 120.500 -0.116 0.000 2.401 73 R HA 0.173 4.513 4.340 0.000 0.000 0.299 73 R C 1.078 177.351 176.300 -0.045 0.000 1.064 73 R CA 0.527 56.592 56.100 -0.058 0.000 1.000 73 R CB 0.849 31.115 30.300 -0.055 0.000 0.973 73 R HN 0.989 nan 8.270 nan 0.000 0.438 74 G N 2.092 110.895 108.800 0.005 0.000 2.471 74 G HA2 -0.262 3.698 3.960 0.000 0.000 0.219 74 G HA3 -0.262 3.698 3.960 0.000 0.000 0.219 74 G C 1.143 176.050 174.900 0.012 0.000 1.125 74 G CA 0.211 45.323 45.100 0.021 0.000 0.775 74 G HN 0.730 nan 8.290 nan 0.000 0.548 75 E N 0.771 120.974 120.200 0.005 0.000 2.160 75 E HA -0.146 4.205 4.350 0.000 0.000 0.195 75 E C 1.744 178.342 176.600 -0.003 0.000 0.991 75 E CA 1.074 57.476 56.400 0.003 0.000 0.810 75 E CB 0.001 29.696 29.700 -0.009 0.000 0.742 75 E HN 0.394 nan 8.360 nan 0.000 0.466 76 N N 0.301 118.992 118.700 -0.015 0.000 2.373 76 N HA -0.013 4.727 4.740 0.000 0.000 0.181 76 N C 0.162 175.667 175.510 -0.010 0.000 1.082 76 N CA 0.001 53.045 53.050 -0.010 0.000 0.885 76 N CB 0.230 38.708 38.487 -0.015 0.000 0.977 76 N HN 0.129 nan 8.380 nan 0.000 0.462 77 L N 1.456 122.666 121.223 -0.023 0.000 2.418 77 L HA 0.090 4.430 4.340 0.000 0.000 0.274 77 L C 0.876 177.736 176.870 -0.018 0.000 1.135 77 L CA 0.283 55.107 54.840 -0.027 0.000 0.870 77 L CB 1.077 43.107 42.059 -0.048 0.000 1.154 77 L HN -0.242 nan 8.230 nan 0.000 0.462 78 V N 3.056 122.962 119.914 -0.013 0.000 3.570 78 V HA 0.313 4.433 4.120 0.000 0.000 0.257 78 V C 0.542 176.620 176.094 -0.027 0.000 1.272 78 V CA 0.842 63.133 62.300 -0.014 0.000 1.079 78 V CB 0.649 32.471 31.823 -0.001 0.000 0.829 78 V HN 0.845 nan 8.190 nan 0.000 0.454 79 S N -0.350 115.328 115.700 -0.036 0.000 2.550 79 S HA 0.750 5.220 4.470 0.000 0.000 0.270 79 S C -1.379 173.170 174.600 -0.085 0.000 1.145 79 S CA -0.499 57.668 58.200 -0.056 0.000 0.852 79 S CB 1.839 65.015 63.200 -0.040 0.000 1.119 79 S HN 0.149 nan 8.310 nan 0.000 0.465 80 M N 3.067 122.593 119.600 -0.124 0.000 2.238 80 M HA 0.382 4.862 4.480 0.000 0.000 0.278 80 M C -1.146 175.038 176.300 -0.193 0.000 1.040 80 M CA -0.326 54.862 55.300 -0.186 0.000 0.969 80 M CB 2.380 34.810 32.600 -0.283 0.000 1.694 80 M HN 0.859 nan 8.290 nan 0.000 0.472 81 T N -0.081 114.370 114.554 -0.172 0.000 2.916 81 T HA 0.723 5.073 4.350 0.000 0.000 0.292 81 T C -0.474 174.131 174.700 -0.158 0.000 1.055 81 T CA -0.905 61.105 62.100 -0.150 0.000 1.009 81 T CB 1.685 70.498 68.868 -0.091 0.000 1.118 81 T HN 0.306 nan 8.240 nan 0.000 0.497 82 V N 2.400 122.238 119.914 -0.126 0.000 2.488 82 V HA 0.216 4.336 4.120 0.000 0.000 0.277 82 V C 1.219 177.312 176.094 -0.003 0.000 1.046 82 V CA -0.029 62.232 62.300 -0.064 0.000 0.986 82 V CB 0.927 32.741 31.823 -0.015 0.000 0.989 82 V HN 1.007 nan 8.190 nan 0.000 0.475 83 E N 2.649 122.868 120.200 0.031 0.000 2.307 83 E HA 0.264 4.614 4.350 0.000 0.000 0.195 83 E C 0.709 177.342 176.600 0.055 0.000 0.975 83 E CA 0.736 57.150 56.400 0.023 0.000 0.878 83 E CB 1.303 31.008 29.700 0.008 0.000 0.845 83 E HN 0.899 nan 8.360 nan 0.000 0.488 84 G N 1.447 110.316 108.800 0.115 0.000 2.489 84 G HA2 0.257 4.217 3.960 0.000 0.000 0.291 84 G HA3 0.257 4.217 3.960 0.000 0.000 0.291 84 G C -3.041 171.957 174.900 0.163 0.000 1.487 84 G CA -0.916 44.250 45.100 0.110 0.000 0.795 84 G HN -0.234 nan 8.290 nan 0.000 0.513 85 P HA 0.315 nan 4.420 nan 0.000 0.274 85 P C -2.689 174.478 177.300 -0.220 0.000 1.260 85 P CA -1.056 61.939 63.100 -0.175 0.000 0.793 85 P CB -0.112 31.501 31.700 -0.146 0.000 1.048 86 P HA 0.231 nan 4.420 nan 0.000 0.268 86 P C -2.261 174.971 177.300 -0.114 0.000 1.204 86 P CA -1.003 61.964 63.100 -0.221 0.000 0.768 86 P CB -1.158 30.378 31.700 -0.272 0.000 0.842 87 P HA 0.000 nan 4.420 nan 0.000 0.000 87 P CA 0.000 63.086 63.100 -0.023 0.000 0.000 87 P CB 0.000 31.703 31.700 0.004 0.000 0.000