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 1ibw_1_A DATA FIRST_RESID 1 DATA SEQUENCE SELDAKLNKL GVDRIAISPY KQWTRGYMEP GNIGNGYVTG LKVDAGVRDK DATA SEQUENCE SDNNVLDGIV SYDRAETKNA YIGQINMTTA S 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 -0.009 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 2 E N 0.170 120.366 120.200 -0.008 0.000 2.284 2 E HA -0.173 4.177 4.350 0.000 0.000 0.200 2 E C 1.402 177.996 176.600 -0.009 0.000 1.008 2 E CA 1.975 58.371 56.400 -0.007 0.000 0.829 2 E CB -0.344 29.353 29.700 -0.006 0.000 0.744 2 E HN 0.571 nan 8.360 nan 0.000 0.491 3 L N 0.602 121.818 121.223 -0.012 0.000 2.007 3 L HA -0.048 4.292 4.340 0.000 0.000 0.205 3 L C 1.447 178.307 176.870 -0.018 0.000 1.073 3 L CA 2.413 57.244 54.840 -0.015 0.000 0.744 3 L CB -0.857 41.192 42.059 -0.017 0.000 0.898 3 L HN 0.067 nan 8.230 nan 0.000 0.435 4 D N 0.208 120.596 120.400 -0.020 0.000 2.170 4 D HA -0.276 4.365 4.640 0.000 0.000 0.193 4 D C 2.184 178.474 176.300 -0.017 0.000 1.004 4 D CA 1.657 55.643 54.000 -0.022 0.000 0.860 4 D CB -0.321 40.466 40.800 -0.021 0.000 0.931 4 D HN 0.525 nan 8.370 nan 0.000 0.448 5 A N 0.278 123.090 122.820 -0.013 0.000 2.032 5 A HA -0.262 4.058 4.320 0.000 0.000 0.221 5 A C 1.930 179.508 177.584 -0.010 0.000 1.165 5 A CA 1.609 53.640 52.037 -0.010 0.000 0.645 5 A CB -0.329 18.666 19.000 -0.008 0.000 0.807 5 A HN 0.174 nan 8.150 nan 0.000 0.453 6 K N -0.945 119.448 120.400 -0.011 0.000 2.262 6 K HA 0.143 4.463 4.320 0.000 0.000 0.200 6 K C 1.519 178.111 176.600 -0.012 0.000 1.049 6 K CA 0.353 56.634 56.287 -0.010 0.000 0.979 6 K CB -0.023 32.471 32.500 -0.010 0.000 0.773 6 K HN 0.272 nan 8.250 nan 0.000 0.474 7 L N 1.367 122.580 121.223 -0.017 0.000 2.095 7 L HA -0.074 4.266 4.340 0.000 0.000 0.204 7 L C 1.443 178.303 176.870 -0.016 0.000 1.080 7 L CA 1.675 56.503 54.840 -0.019 0.000 0.759 7 L CB -1.422 40.620 42.059 -0.029 0.000 0.914 7 L HN 0.250 nan 8.230 nan 0.000 0.439 8 N N 0.164 118.855 118.700 -0.015 0.000 2.348 8 N HA -0.198 4.543 4.740 0.000 0.000 0.185 8 N C 1.361 176.866 175.510 -0.008 0.000 1.019 8 N CA 0.758 53.801 53.050 -0.011 0.000 0.880 8 N CB 0.006 38.487 38.487 -0.010 0.000 0.965 8 N HN 0.421 nan 8.380 nan 0.000 0.437 9 K N 0.298 120.694 120.400 -0.008 0.000 2.400 9 K HA 0.120 4.440 4.320 0.000 0.000 0.194 9 K C 1.286 177.883 176.600 -0.005 0.000 1.033 9 K CA 0.358 56.642 56.287 -0.005 0.000 1.021 9 K CB 0.367 32.864 32.500 -0.005 0.000 0.808 9 K HN 0.194 nan 8.250 nan 0.000 0.505 10 L N -0.818 120.402 121.223 -0.006 0.000 2.554 10 L HA 0.198 4.538 4.340 0.000 0.000 0.225 10 L C 1.064 177.932 176.870 -0.003 0.000 1.104 10 L CA 0.365 55.202 54.840 -0.005 0.000 0.866 10 L CB 0.326 42.382 42.059 -0.006 0.000 1.047 10 L HN 0.387 nan 8.230 nan 0.000 0.468 11 G N 0.347 109.144 108.800 -0.005 0.000 2.163 11 G HA2 -0.203 3.757 3.960 0.000 0.000 0.213 11 G HA3 -0.203 3.757 3.960 0.000 0.000 0.213 11 G C 0.025 174.923 174.900 -0.004 0.000 0.991 11 G CA -0.167 44.931 45.100 -0.003 0.000 0.653 11 G HN 0.057 nan 8.290 nan 0.000 0.518 12 V N 1.359 121.267 119.914 -0.011 0.000 2.532 12 V HA 0.678 4.798 4.120 0.000 0.000 0.295 12 V C 0.082 176.161 176.094 -0.025 0.000 1.041 12 V CA 0.185 62.474 62.300 -0.018 0.000 0.926 12 V CB 1.719 33.526 31.823 -0.028 0.000 0.992 12 V HN 0.638 nan 8.190 nan 0.000 0.457 13 D N 2.384 122.766 120.400 -0.029 0.000 2.581 13 D HA 0.585 5.225 4.640 0.000 0.000 0.232 13 D C -0.434 175.834 176.300 -0.053 0.000 1.143 13 D CA -1.000 52.981 54.000 -0.032 0.000 0.881 13 D CB 1.757 42.548 40.800 -0.015 0.000 1.500 13 D HN 0.338 nan 8.370 nan 0.000 0.458 14 R N 1.178 121.642 120.500 -0.060 0.000 2.748 14 R HA 0.360 4.700 4.340 0.000 0.000 0.395 14 R C -0.382 175.890 176.300 -0.047 0.000 1.128 14 R CA -0.525 55.521 56.100 -0.091 0.000 1.042 14 R CB 0.145 30.374 30.300 -0.118 0.000 1.392 14 R HN 0.435 nan 8.270 nan 0.000 0.582 15 I N 1.271 121.830 120.570 -0.017 0.000 2.395 15 I HA 0.341 4.512 4.170 0.000 0.000 0.289 15 I C 0.211 176.343 176.117 0.026 0.000 1.023 15 I CA -0.397 60.905 61.300 0.003 0.000 1.350 15 I CB 1.594 39.597 38.000 0.005 0.000 1.409 15 I HN 0.121 nan 8.210 nan 0.000 0.507 16 A N 8.198 131.041 122.820 0.037 0.000 2.651 16 A HA 0.667 4.987 4.320 0.000 0.000 0.290 16 A C -0.851 176.763 177.584 0.051 0.000 1.185 16 A CA -0.407 51.671 52.037 0.068 0.000 0.746 16 A CB 0.386 19.451 19.000 0.108 0.000 1.213 16 A HN 0.459 nan 8.150 nan 0.000 0.429 17 I N 0.906 121.496 120.570 0.034 0.000 2.603 17 I HA 0.540 4.710 4.170 0.000 0.000 0.300 17 I C 0.441 176.562 176.117 0.006 0.000 1.017 17 I CA -0.598 60.717 61.300 0.024 0.000 1.098 17 I CB 1.939 39.950 38.000 0.019 0.000 1.279 17 I HN 0.516 nan 8.210 nan 0.000 0.437 18 S N 6.466 122.172 115.700 0.009 0.000 2.433 18 S HA 0.488 4.958 4.470 0.000 0.000 0.310 18 S C -1.564 173.041 174.600 0.008 0.000 1.097 18 S CA -1.310 56.873 58.200 -0.029 0.000 1.103 18 S CB 1.210 64.414 63.200 0.006 0.000 0.992 18 S HN 0.496 nan 8.310 nan 0.000 0.469 19 P HA -0.002 nan 4.420 nan 0.000 0.239 19 P C -0.240 177.220 177.300 0.266 0.000 1.184 19 P CA 0.282 63.434 63.100 0.086 0.000 0.760 19 P CB -0.053 31.687 31.700 0.066 0.000 0.884 20 Y N 1.009 121.360 120.300 0.085 0.000 2.300 20 Y HA 0.283 4.833 4.550 0.000 0.000 0.328 20 Y C 1.281 177.203 175.900 0.036 0.000 1.270 20 Y CA -2.057 56.108 58.100 0.110 0.000 1.352 20 Y CB 0.399 39.004 38.460 0.243 0.000 1.286 20 Y HN -0.211 nan 8.280 nan 0.000 0.536 21 K N 1.942 122.401 120.400 0.100 0.000 2.276 21 K HA 0.103 4.423 4.320 0.000 0.000 0.285 21 K C 0.512 176.953 176.600 -0.265 0.000 1.062 21 K CA 0.196 56.432 56.287 -0.085 0.000 0.918 21 K CB 0.368 32.773 32.500 -0.158 0.000 1.055 21 K HN 0.817 nan 8.250 nan 0.000 0.477 22 Q N 2.606 122.304 119.800 -0.169 0.000 3.374 22 Q HA -0.201 4.139 4.340 0.000 0.000 0.194 22 Q C -0.903 175.053 176.000 -0.072 0.000 2.268 22 Q CA 1.340 57.014 55.803 -0.216 0.000 0.784 22 Q CB -0.737 27.740 28.738 -0.436 0.000 0.709 22 Q HN 0.661 nan 8.270 nan 0.000 0.836 23 W N 2.576 123.949 121.300 0.122 0.000 2.313 23 W HA 0.424 5.084 4.660 0.000 0.000 0.328 23 W C 0.701 177.295 176.519 0.124 0.000 1.197 23 W CA 0.492 57.921 57.345 0.140 0.000 1.235 23 W CB 0.409 29.987 29.460 0.197 0.000 1.158 23 W HN 0.203 nan 8.180 nan 0.000 0.578 24 T N 1.312 116.077 114.554 0.351 0.000 2.918 24 T HA 0.751 5.101 4.350 0.000 0.000 0.283 24 T C -0.029 174.755 174.700 0.141 0.000 1.001 24 T CA -0.827 61.386 62.100 0.188 0.000 1.041 24 T CB 1.893 70.844 68.868 0.139 0.000 1.028 24 T HN 0.302 nan 8.240 nan 0.000 0.511 25 R N -0.606 119.930 120.500 0.061 0.000 2.837 25 R HA 0.633 4.973 4.340 0.000 0.000 0.271 25 R C 0.177 176.487 176.300 0.017 0.000 0.993 25 R CA -1.126 54.974 56.100 -0.001 0.000 0.931 25 R CB 1.940 32.166 30.300 -0.124 0.000 1.206 25 R HN 0.895 nan 8.270 nan 0.000 0.474 26 G N 0.785 109.587 108.800 0.003 0.000 2.442 26 G HA2 0.070 4.030 3.960 0.000 0.000 0.249 26 G HA3 0.070 4.030 3.960 0.000 0.000 0.249 26 G C -0.791 174.148 174.900 0.065 0.000 1.263 26 G CA -0.026 45.096 45.100 0.035 0.000 0.846 26 G HN 0.547 nan 8.290 nan 0.000 0.555 27 Y N 2.375 122.668 120.300 -0.012 0.000 2.610 27 Y HA 0.209 4.759 4.550 0.000 0.000 0.332 27 Y C 1.504 177.404 175.900 -0.001 0.000 1.201 27 Y CA 0.841 58.948 58.100 0.013 0.000 1.465 27 Y CB 0.394 38.867 38.460 0.022 0.000 1.283 27 Y HN 0.729 nan 8.280 nan 0.000 0.563 28 M N 0.564 119.804 119.600 -0.601 0.000 2.970 28 M HA -0.284 4.197 4.480 0.000 0.000 0.200 28 M C -0.083 176.086 176.300 -0.219 0.000 0.608 28 M CA 1.080 56.099 55.300 -0.469 0.000 0.764 28 M CB -1.019 31.378 32.600 -0.338 0.000 2.736 28 M HN 0.690 nan 8.290 nan 0.000 0.287 29 E N 3.452 123.564 120.200 -0.146 0.000 2.442 29 E HA 0.104 4.454 4.350 0.000 0.000 0.262 29 E C -1.929 174.605 176.600 -0.110 0.000 1.004 29 E CA -0.974 55.365 56.400 -0.102 0.000 0.928 29 E CB 0.279 29.924 29.700 -0.091 0.000 0.937 29 E HN 0.220 nan 8.360 nan 0.000 0.446 30 P HA -0.041 nan 4.420 nan 0.000 0.271 30 P C 0.645 177.903 177.300 -0.070 0.000 1.233 30 P CA 0.320 63.381 63.100 -0.065 0.000 0.789 30 P CB 0.665 32.343 31.700 -0.036 0.000 0.951 31 G N 0.227 108.996 108.800 -0.051 0.000 2.212 31 G HA2 -0.227 3.733 3.960 0.000 0.000 0.266 31 G HA3 -0.227 3.733 3.960 0.000 0.000 0.266 31 G C 0.376 175.235 174.900 -0.068 0.000 0.978 31 G CA -0.058 45.015 45.100 -0.044 0.000 0.632 31 G HN 0.619 nan 8.290 nan 0.000 0.537 32 N N 0.240 118.889 118.700 -0.084 0.000 2.503 32 N HA 0.578 5.318 4.740 0.000 0.000 0.267 32 N C 0.410 175.898 175.510 -0.037 0.000 1.214 32 N CA -0.034 52.972 53.050 -0.072 0.000 0.959 32 N CB 0.624 39.068 38.487 -0.072 0.000 1.142 32 N HN 0.350 nan 8.380 nan 0.000 0.455 33 I N 0.428 120.989 120.570 -0.016 0.000 2.404 33 I HA 0.515 4.686 4.170 0.000 0.000 0.293 33 I C 0.790 176.913 176.117 0.009 0.000 0.992 33 I CA -0.485 60.813 61.300 -0.003 0.000 1.149 33 I CB 1.291 39.293 38.000 0.002 0.000 1.315 33 I HN 0.576 nan 8.210 nan 0.000 0.446 34 G N 4.758 113.564 108.800 0.010 0.000 2.619 34 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 34 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 34 G C -0.619 174.303 174.900 0.036 0.000 1.256 34 G CA -0.837 44.275 45.100 0.020 0.000 0.826 34 G HN 0.635 nan 8.290 nan 0.000 0.619 35 N N 0.719 119.444 118.700 0.042 0.000 2.389 35 N HA 0.380 5.121 4.740 0.000 0.000 0.260 35 N C 0.837 176.418 175.510 0.118 0.000 1.191 35 N CA 0.706 53.802 53.050 0.078 0.000 0.885 35 N CB 1.158 39.673 38.487 0.048 0.000 1.162 35 N HN 1.000 nan 8.380 nan 0.000 0.512 36 G N -0.055 108.807 108.800 0.104 0.000 3.209 36 G HA2 0.643 4.603 3.960 0.000 0.000 0.236 36 G HA3 0.643 4.603 3.960 0.000 0.000 0.236 36 G C -1.585 173.381 174.900 0.109 0.000 1.329 36 G CA -0.445 44.637 45.100 -0.030 0.000 1.015 36 G HN 0.140 nan 8.290 nan 0.000 0.571 37 Y N -2.758 117.537 120.300 -0.008 0.000 2.592 37 Y HA 0.675 5.225 4.550 0.000 0.000 0.334 37 Y C -1.169 174.700 175.900 -0.051 0.000 1.136 37 Y CA -1.801 56.270 58.100 -0.048 0.000 1.042 37 Y CB 0.901 39.161 38.460 -0.334 0.000 1.325 37 Y HN 0.456 nan 8.280 nan 0.000 0.457 38 V N 2.166 122.218 119.914 0.229 0.000 2.513 38 V HA 0.794 4.914 4.120 0.000 0.000 0.299 38 V C -0.172 175.996 176.094 0.123 0.000 1.035 38 V CA -0.323 62.065 62.300 0.146 0.000 0.889 38 V CB 1.512 33.387 31.823 0.088 0.000 0.988 38 V HN 1.023 nan 8.190 nan 0.000 0.440 39 T N 2.262 116.873 114.554 0.095 0.000 2.916 39 T HA 0.878 5.228 4.350 0.000 0.000 0.292 39 T C -0.185 174.530 174.700 0.025 0.000 1.064 39 T CA 0.183 62.301 62.100 0.031 0.000 1.011 39 T CB 1.905 70.770 68.868 -0.005 0.000 1.152 39 T HN 1.126 nan 8.240 nan 0.000 0.510 40 G N 1.047 109.851 108.800 0.007 0.000 2.727 40 G HA2 0.624 4.584 3.960 0.000 0.000 0.289 40 G HA3 0.624 4.584 3.960 0.000 0.000 0.289 40 G C -2.164 172.738 174.900 0.002 0.000 1.418 40 G CA -0.725 44.381 45.100 0.010 0.000 0.818 40 G HN 0.660 nan 8.290 nan 0.000 0.486 41 L N 0.905 122.131 121.223 0.006 0.000 2.318 41 L HA 0.561 4.901 4.340 0.000 0.000 0.277 41 L C 0.108 176.981 176.870 0.005 0.000 1.008 41 L CA -0.615 54.227 54.840 0.003 0.000 0.846 41 L CB 1.552 43.614 42.059 0.005 0.000 1.220 41 L HN 0.562 nan 8.230 nan 0.000 0.423 42 K N 3.562 123.963 120.400 0.001 0.000 2.413 42 K HA 0.792 5.112 4.320 0.000 0.000 0.257 42 K C -1.368 175.235 176.600 0.004 0.000 0.946 42 K CA -0.604 55.684 56.287 0.002 0.000 0.823 42 K CB 1.690 34.187 32.500 -0.005 0.000 1.109 42 K HN 0.377 nan 8.250 nan 0.000 0.427 43 V N 0.388 120.306 119.914 0.007 0.000 2.577 43 V HA 0.673 4.794 4.120 0.000 0.000 0.303 43 V C -0.968 175.133 176.094 0.011 0.000 1.042 43 V CA -0.711 61.596 62.300 0.010 0.000 0.872 43 V CB 1.703 33.532 31.823 0.010 0.000 0.998 43 V HN 0.817 nan 8.190 nan 0.000 0.423 44 D N 1.795 122.203 120.400 0.014 0.000 2.692 44 D HA 0.854 5.495 4.640 0.000 0.000 0.290 44 D C -0.985 175.328 176.300 0.021 0.000 1.281 44 D CA -0.001 54.008 54.000 0.015 0.000 0.804 44 D CB 2.570 43.376 40.800 0.009 0.000 1.331 44 D HN 1.129 nan 8.370 nan 0.000 0.432 45 A N -0.313 122.520 122.820 0.021 0.000 2.574 45 A HA 0.814 5.134 4.320 0.000 0.000 0.297 45 A C -0.702 176.897 177.584 0.025 0.000 1.062 45 A CA -0.134 51.919 52.037 0.027 0.000 0.686 45 A CB 2.142 21.156 19.000 0.024 0.000 1.285 45 A HN 0.521 nan 8.150 nan 0.000 0.403 46 G N -0.569 108.250 108.800 0.031 0.000 2.660 46 G HA2 0.806 4.766 3.960 0.000 0.000 0.294 46 G HA3 0.806 4.766 3.960 0.000 0.000 0.294 46 G C -0.844 174.074 174.900 0.030 0.000 1.369 46 G CA 0.043 45.160 45.100 0.028 0.000 0.912 46 G HN 2.041 nan 8.290 nan 0.000 0.479 47 V N -1.387 118.542 119.914 0.025 0.000 2.914 47 V HA 1.008 5.128 4.120 0.000 0.000 0.314 47 V C -0.591 175.516 176.094 0.022 0.000 1.084 47 V CA -1.314 61.000 62.300 0.023 0.000 0.963 47 V CB 1.808 33.642 31.823 0.017 0.000 1.025 47 V HN 1.243 nan 8.190 nan 0.000 0.432 48 R N 0.871 121.383 120.500 0.021 0.000 2.651 48 R HA 0.570 4.911 4.340 0.000 0.000 0.278 48 R C -1.505 174.803 176.300 0.015 0.000 1.010 48 R CA -0.371 55.740 56.100 0.019 0.000 0.896 48 R CB 1.747 32.060 30.300 0.023 0.000 1.211 48 R HN 0.727 nan 8.270 nan 0.000 0.456 49 D N 2.553 122.960 120.400 0.012 0.000 2.412 49 D HA 0.056 4.696 4.640 0.000 0.000 0.257 49 D C -0.517 175.788 176.300 0.009 0.000 1.217 49 D CA 0.290 54.296 54.000 0.010 0.000 0.897 49 D CB 0.901 41.706 40.800 0.009 0.000 1.132 49 D HN 0.350 nan 8.370 nan 0.000 0.493 50 K N 2.000 122.404 120.400 0.008 0.000 2.366 50 K HA -0.003 4.317 4.320 0.000 0.000 0.272 50 K C 0.132 176.736 176.600 0.005 0.000 1.151 50 K CA 0.033 56.324 56.287 0.006 0.000 1.173 50 K CB -0.043 32.460 32.500 0.005 0.000 0.853 50 K HN 0.405 nan 8.250 nan 0.000 0.473 51 S N 2.220 117.923 115.700 0.005 0.000 2.623 51 S HA 0.226 4.697 4.470 0.000 0.000 0.287 51 S C 0.786 175.388 174.600 0.003 0.000 1.123 51 S CA 0.104 58.307 58.200 0.004 0.000 1.016 51 S CB 0.696 63.899 63.200 0.005 0.000 1.233 51 S HN 0.693 nan 8.310 nan 0.000 0.512 52 D N 0.182 120.583 120.400 0.002 0.000 2.240 52 D HA -0.106 4.534 4.640 0.000 0.000 0.206 52 D C -0.265 176.035 176.300 -0.000 0.000 0.963 52 D CA 0.197 54.198 54.000 0.001 0.000 0.863 52 D CB -0.920 39.880 40.800 0.000 0.000 0.973 52 D HN 0.605 nan 8.370 nan 0.000 0.501 53 N N 2.732 121.432 118.700 0.001 0.000 2.543 53 N HA -0.022 4.718 4.740 0.000 0.000 0.289 53 N C 0.540 176.050 175.510 -0.001 0.000 1.223 53 N CA -0.062 52.988 53.050 -0.000 0.000 1.080 53 N CB 0.439 38.926 38.487 0.001 0.000 1.450 53 N HN 0.144 nan 8.380 nan 0.000 0.501 54 N N 1.391 120.089 118.700 -0.003 0.000 2.036 54 N HA -0.164 4.576 4.740 0.000 0.000 0.199 54 N C 1.753 177.258 175.510 -0.008 0.000 1.036 54 N CA 1.121 54.167 53.050 -0.006 0.000 0.870 54 N CB -0.270 38.211 38.487 -0.009 0.000 1.055 54 N HN 0.218 nan 8.380 nan 0.000 0.436 55 V N 2.554 122.462 119.914 -0.011 0.000 2.220 55 V HA -0.265 3.855 4.120 0.000 0.000 0.250 55 V C 2.562 178.653 176.094 -0.005 0.000 1.056 55 V CA 1.699 63.990 62.300 -0.015 0.000 1.016 55 V CB -0.842 30.972 31.823 -0.015 0.000 0.639 55 V HN 0.291 nan 8.190 nan 0.000 0.446 56 L N -0.007 121.217 121.223 0.002 0.000 2.081 56 L HA -0.244 4.096 4.340 0.000 0.000 0.212 56 L C 2.379 179.259 176.870 0.017 0.000 1.080 56 L CA 1.776 56.623 54.840 0.011 0.000 0.754 56 L CB -1.063 41.002 42.059 0.010 0.000 0.893 56 L HN 0.425 nan 8.230 nan 0.000 0.433 57 D N 0.342 120.748 120.400 0.011 0.000 2.117 57 D HA -0.129 4.511 4.640 0.000 0.000 0.197 57 D C 2.163 178.477 176.300 0.022 0.000 0.987 57 D CA 1.632 55.641 54.000 0.015 0.000 0.829 57 D CB -0.301 40.504 40.800 0.009 0.000 0.961 57 D HN 0.386 nan 8.370 nan 0.000 0.460 58 G N 1.387 110.194 108.800 0.013 0.000 2.404 58 G HA2 -0.163 3.797 3.960 0.000 0.000 0.215 58 G HA3 -0.163 3.797 3.960 0.000 0.000 0.215 58 G C 1.680 176.610 174.900 0.049 0.000 1.174 58 G CA 0.161 45.269 45.100 0.012 0.000 0.780 58 G HN 0.138 nan 8.290 nan 0.000 0.537 59 I N 1.066 121.663 120.570 0.046 0.000 2.118 59 I HA -0.175 3.995 4.170 0.000 0.000 0.241 59 I C 2.955 179.156 176.117 0.141 0.000 1.070 59 I CA 1.032 62.394 61.300 0.103 0.000 1.327 59 I CB -1.226 36.813 38.000 0.064 0.000 1.034 59 I HN 0.041 nan 8.210 nan 0.000 0.405 60 V N 1.464 121.428 119.914 0.082 0.000 2.307 60 V HA -0.249 3.871 4.120 0.000 0.000 0.245 60 V C 2.725 178.862 176.094 0.072 0.000 1.045 60 V CA 2.039 64.378 62.300 0.065 0.000 1.024 60 V CB -0.968 30.880 31.823 0.040 0.000 0.651 60 V HN 0.557 nan 8.190 nan 0.000 0.449 61 S N -0.081 115.666 115.700 0.079 0.000 2.359 61 S HA -0.331 4.139 4.470 0.000 0.000 0.224 61 S C 2.018 176.689 174.600 0.117 0.000 1.035 61 S CA 1.985 60.231 58.200 0.077 0.000 1.018 61 S CB -0.919 62.319 63.200 0.064 0.000 0.876 61 S HN 0.605 nan 8.310 nan 0.000 0.448 62 Y N 2.757 123.052 120.300 -0.008 0.000 2.128 62 Y HA -0.155 4.395 4.550 0.000 0.000 0.284 62 Y C 2.099 177.989 175.900 -0.017 0.000 1.154 62 Y CA 1.712 59.804 58.100 -0.014 0.000 1.149 62 Y CB -1.130 37.320 38.460 -0.017 0.000 0.976 62 Y HN 0.337 nan 8.280 nan 0.000 0.505 63 D N -0.749 119.647 120.400 -0.006 0.000 2.104 63 D HA -0.179 4.461 4.640 0.000 0.000 0.194 63 D C 2.187 178.434 176.300 -0.087 0.000 0.994 63 D CA 1.675 55.605 54.000 -0.117 0.000 0.830 63 D CB -0.050 40.736 40.800 -0.024 0.000 0.959 63 D HN 0.298 nan 8.370 nan 0.000 0.452 64 R N -0.061 120.427 120.500 -0.020 0.000 2.148 64 R HA -0.006 4.334 4.340 0.000 0.000 0.227 64 R C 2.161 178.453 176.300 -0.014 0.000 1.103 64 R CA 0.967 57.065 56.100 -0.003 0.000 0.983 64 R CB -0.179 30.131 30.300 0.017 0.000 0.874 64 R HN 0.173 nan 8.270 nan 0.000 0.451 65 A N 1.501 124.304 122.820 -0.028 0.000 1.874 65 A HA -0.129 4.191 4.320 0.000 0.000 0.214 65 A C 1.907 179.442 177.584 -0.081 0.000 1.189 65 A CA 0.908 52.929 52.037 -0.028 0.000 0.615 65 A CB -0.200 18.806 19.000 0.010 0.000 0.830 65 A HN 0.254 nan 8.150 nan 0.000 0.443 66 E N -0.167 119.919 120.200 -0.191 0.000 2.058 66 E HA -0.182 4.168 4.350 0.000 0.000 0.194 66 E C 2.163 178.664 176.600 -0.165 0.000 0.997 66 E CA 1.909 58.159 56.400 -0.249 0.000 0.801 66 E CB -0.448 29.000 29.700 -0.419 0.000 0.746 66 E HN 0.814 nan 8.360 nan 0.000 0.450 67 T N 0.014 114.512 114.554 -0.093 0.000 2.915 67 T HA -0.132 4.218 4.350 0.000 0.000 0.269 67 T C 1.044 175.823 174.700 0.132 0.000 1.071 67 T CA 0.552 62.703 62.100 0.084 0.000 1.132 67 T CB -0.091 68.844 68.868 0.110 0.000 0.878 67 T HN -0.042 nan 8.240 nan 0.000 0.479 68 K N 1.467 121.898 120.400 0.051 0.000 2.382 68 K HA 0.074 4.394 4.320 0.000 0.000 0.275 68 K C 0.466 177.100 176.600 0.057 0.000 1.009 68 K CA -0.296 56.021 56.287 0.049 0.000 0.970 68 K CB 0.249 32.764 32.500 0.024 0.000 0.934 68 K HN 0.126 nan 8.250 nan 0.000 0.479 69 N N 0.731 119.465 118.700 0.057 0.000 1.347 69 N HA -0.329 4.411 4.740 0.000 0.000 0.141 69 N C -0.672 174.886 175.510 0.081 0.000 0.677 69 N CA 1.956 55.038 53.050 0.054 0.000 1.016 69 N CB -1.544 36.964 38.487 0.035 0.000 1.268 69 N HN 0.783 nan 8.380 nan 0.000 0.487 70 A N 1.075 123.933 122.820 0.063 0.000 2.500 70 A HA 0.155 4.475 4.320 0.000 0.000 0.285 70 A C -0.273 177.369 177.584 0.097 0.000 1.183 70 A CA 0.142 52.224 52.037 0.074 0.000 0.851 70 A CB -1.140 17.884 19.000 0.040 0.000 1.091 70 A HN 0.442 nan 8.150 nan 0.000 0.521 71 Y N 4.329 124.629 120.300 0.001 0.000 2.587 71 Y HA 0.353 4.904 4.550 0.000 0.000 0.344 71 Y C 0.715 176.609 175.900 -0.010 0.000 1.061 71 Y CA -0.162 57.935 58.100 -0.006 0.000 1.370 71 Y CB 0.337 38.801 38.460 0.007 0.000 1.163 71 Y HN 0.666 nan 8.280 nan 0.000 0.527 72 I N 4.409 124.681 120.570 -0.497 0.000 3.158 72 I HA 0.489 4.659 4.170 0.000 0.000 0.344 72 I C 1.131 176.842 176.117 -0.676 0.000 1.459 72 I CA -0.502 60.525 61.300 -0.454 0.000 0.956 72 I CB -0.186 37.670 38.000 -0.240 0.000 1.793 72 I HN 0.759 nan 8.210 nan 0.000 0.522 73 G N 2.522 110.478 108.800 -1.407 0.000 3.552 73 G HA2 -0.271 3.689 3.960 0.000 0.000 0.233 73 G HA3 -0.271 3.689 3.960 0.000 0.000 0.233 73 G C 0.479 175.131 174.900 -0.415 0.000 0.923 73 G CA 0.549 45.026 45.100 -1.038 0.000 0.826 73 G HN 0.747 nan 8.290 nan 0.000 1.237 74 Q N 0.149 119.806 119.800 -0.238 0.000 3.159 74 Q HA 0.348 4.689 4.340 0.000 0.000 0.280 74 Q C -0.812 175.095 176.000 -0.156 0.000 1.403 74 Q CA -0.243 55.469 55.803 -0.151 0.000 0.957 74 Q CB -0.015 28.669 28.738 -0.090 0.000 1.729 74 Q HN 0.231 nan 8.270 nan 0.000 0.551 75 I N 1.114 121.581 120.570 -0.171 0.000 2.412 75 I HA 0.112 4.282 4.170 0.000 0.000 0.296 75 I C -0.034 176.037 176.117 -0.077 0.000 0.987 75 I CA -0.660 60.562 61.300 -0.131 0.000 1.180 75 I CB 1.519 39.427 38.000 -0.153 0.000 1.340 75 I HN 0.234 nan 8.210 nan 0.000 0.455 76 N N 7.205 125.876 118.700 -0.048 0.000 2.415 76 N HA 0.239 4.979 4.740 0.000 0.000 0.246 76 N C -0.597 174.911 175.510 -0.003 0.000 1.078 76 N CA -0.148 52.894 53.050 -0.014 0.000 0.942 76 N CB 1.070 39.548 38.487 -0.015 0.000 1.140 76 N HN 0.557 nan 8.380 nan 0.000 0.501 77 M N 2.400 122.017 119.600 0.029 0.000 2.084 77 M HA 0.180 4.660 4.480 0.000 0.000 0.351 77 M C -0.436 175.886 176.300 0.036 0.000 1.240 77 M CA -0.146 55.178 55.300 0.040 0.000 1.083 77 M CB 0.393 33.049 32.600 0.094 0.000 1.593 77 M HN 0.287 nan 8.290 nan 0.000 0.463 78 T N 2.848 117.412 114.554 0.017 0.000 2.874 78 T HA 0.508 4.858 4.350 0.000 0.000 0.281 78 T C -0.316 174.388 174.700 0.007 0.000 0.994 78 T CA -0.539 61.567 62.100 0.010 0.000 1.015 78 T CB 1.257 70.129 68.868 0.007 0.000 1.028 78 T HN 0.665 nan 8.240 nan 0.000 0.523 79 T N 1.089 115.643 114.554 -0.001 0.000 2.848 79 T HA 0.719 5.069 4.350 0.000 0.000 0.285 79 T C -0.596 174.097 174.700 -0.013 0.000 0.995 79 T CA -0.783 61.313 62.100 -0.007 0.000 0.970 79 T CB 1.586 70.448 68.868 -0.012 0.000 0.976 79 T HN 0.817 nan 8.240 nan 0.000 0.441 80 A N 2.316 125.124 122.820 -0.020 0.000 2.413 80 A HA 0.996 5.316 4.320 0.000 0.000 0.307 80 A C -0.153 177.415 177.584 -0.026 0.000 1.087 80 A CA -0.762 51.260 52.037 -0.025 0.000 0.750 80 A CB 1.504 20.481 19.000 -0.039 0.000 1.296 80 A HN 1.146 nan 8.150 nan 0.000 0.423 81 S N 0.000 115.687 115.700 -0.022 0.000 0.000 81 S HA 0.000 4.470 4.470 0.000 0.000 0.000 81 S CA 0.000 58.188 58.200 -0.020 0.000 0.000 81 S CB 0.000 63.190 63.200 -0.017 0.000 0.000 81 S HN 0.000 nan 8.310 nan 0.000 0.000