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 1q9e_1_C DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH EFRNWNGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 2 c N 0.536 119.116 118.600 -0.034 0.000 2.698 2 c HA 0.605 5.174 4.570 -0.001 0.000 0.309 2 c C 0.585 174.633 174.090 -0.069 0.000 1.186 2 c CA -0.595 55.717 56.329 -0.029 0.000 1.474 2 c CB 1.639 44.140 42.510 -0.015 0.000 2.020 2 c HN 0.477 nan 8.230 nan 0.000 0.474 3 D N -0.220 120.132 120.400 -0.080 0.000 2.224 3 D HA 0.010 4.649 4.640 -0.001 0.000 0.205 3 D C -0.496 175.447 176.300 -0.595 0.000 0.965 3 D CA 1.686 55.510 54.000 -0.293 0.000 0.852 3 D CB 0.220 40.879 40.800 -0.235 0.000 0.947 3 D HN 0.670 nan 8.370 nan 0.000 0.494 4 Y N -0.714 119.631 120.300 0.074 0.000 2.401 4 Y HA 0.259 4.808 4.550 -0.000 0.000 0.330 4 Y C -0.376 175.589 175.900 0.107 0.000 1.071 4 Y CA -0.801 57.357 58.100 0.096 0.000 1.049 4 Y CB 2.048 40.584 38.460 0.127 0.000 1.239 4 Y HN -0.428 nan 8.280 nan 0.000 0.437 5 T N 2.857 117.530 114.554 0.199 0.000 2.788 5 T HA 0.353 4.702 4.350 -0.001 0.000 0.296 5 T C -0.803 173.987 174.700 0.150 0.000 1.009 5 T CA -0.362 61.809 62.100 0.120 0.000 0.949 5 T CB 0.034 68.936 68.868 0.057 0.000 0.946 5 T HN 0.649 nan 8.240 nan 0.000 0.453 6 c N 4.276 122.974 118.600 0.163 0.000 2.250 6 c HA 0.728 5.297 4.570 -0.001 0.000 0.319 6 c C 1.699 175.854 174.090 0.109 0.000 1.124 6 c CA -0.089 56.341 56.329 0.168 0.000 1.527 6 c CB -1.037 41.637 42.510 0.274 0.000 2.001 6 c HN 1.265 nan 8.230 nan 0.000 0.435 7 G N 3.964 112.817 108.800 0.088 0.000 2.620 7 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.315 7 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.315 7 G C 1.207 176.129 174.900 0.037 0.000 1.179 7 G CA 1.036 46.174 45.100 0.065 0.000 0.971 7 G HN 1.249 nan 8.290 nan 0.000 0.544 8 S N 0.683 116.395 115.700 0.020 0.000 2.523 8 S HA 0.278 4.747 4.470 -0.001 0.000 0.217 8 S C 0.613 175.179 174.600 -0.055 0.000 0.996 8 S CA 0.625 58.819 58.200 -0.010 0.000 0.921 8 S CB 0.127 63.323 63.200 -0.006 0.000 0.829 8 S HN 0.626 nan 8.310 nan 0.000 0.495 9 N N 1.593 120.248 118.700 -0.075 0.000 2.529 9 N HA 0.277 5.016 4.740 -0.001 0.000 0.278 9 N C -1.232 174.067 175.510 -0.351 0.000 1.146 9 N CA -0.153 52.748 53.050 -0.249 0.000 0.980 9 N CB 1.444 39.775 38.487 -0.260 0.000 1.124 9 N HN 0.322 nan 8.380 nan 0.000 0.458 10 c N 4.568 122.882 118.600 -0.476 0.000 2.293 10 c HA 0.526 5.095 4.570 -0.001 0.000 0.323 10 c C -1.050 172.794 174.090 -0.409 0.000 1.240 10 c CA -0.639 55.508 56.329 -0.303 0.000 1.497 10 c CB -1.771 40.642 42.510 -0.162 0.000 2.171 10 c HN 0.564 nan 8.230 nan 0.000 0.465 11 Y N 3.448 123.799 120.300 0.085 0.000 2.487 11 Y HA 0.610 5.159 4.550 -0.001 0.000 0.337 11 Y C 0.900 176.876 175.900 0.126 0.000 1.076 11 Y CA -0.349 57.812 58.100 0.103 0.000 1.115 11 Y CB 1.688 40.221 38.460 0.122 0.000 1.235 11 Y HN 0.715 nan 8.280 nan 0.000 0.468 12 S N -0.684 115.178 115.700 0.271 0.000 2.722 12 S HA 0.316 4.786 4.470 -0.001 0.000 0.292 12 S C 0.740 175.477 174.600 0.227 0.000 1.135 12 S CA -0.499 57.808 58.200 0.177 0.000 1.003 12 S CB 1.497 64.760 63.200 0.104 0.000 1.067 12 S HN 0.611 nan 8.310 nan 0.000 0.546 13 S N 1.277 117.077 115.700 0.167 0.000 2.382 13 S HA -0.121 4.348 4.470 -0.001 0.000 0.228 13 S C 2.188 176.855 174.600 0.112 0.000 1.027 13 S CA 1.548 59.857 58.200 0.182 0.000 0.991 13 S CB -0.740 62.524 63.200 0.106 0.000 0.823 13 S HN 0.920 nan 8.310 nan 0.000 0.469 14 S N 1.675 117.425 115.700 0.084 0.000 2.423 14 S HA -0.096 4.373 4.470 -0.001 0.000 0.231 14 S C 1.279 175.918 174.600 0.065 0.000 1.014 14 S CA 0.945 59.179 58.200 0.057 0.000 0.965 14 S CB -0.371 62.855 63.200 0.045 0.000 0.785 14 S HN 0.329 nan 8.310 nan 0.000 0.495 15 D N 1.713 122.174 120.400 0.101 0.000 2.117 15 D HA -0.009 4.631 4.640 -0.001 0.000 0.198 15 D C 2.125 178.450 176.300 0.042 0.000 0.982 15 D CA 0.996 55.061 54.000 0.109 0.000 0.828 15 D CB -0.437 40.496 40.800 0.223 0.000 0.967 15 D HN 0.332 nan 8.370 nan 0.000 0.464 16 V N 0.677 120.608 119.914 0.027 0.000 2.427 16 V HA -0.184 3.935 4.120 -0.001 0.000 0.248 16 V C 2.569 178.634 176.094 -0.047 0.000 1.051 16 V CA 1.700 63.955 62.300 -0.074 0.000 1.048 16 V CB -0.427 31.324 31.823 -0.120 0.000 0.666 16 V HN 0.178 nan 8.190 nan 0.000 0.456 17 S N -0.480 115.213 115.700 -0.012 0.000 2.368 17 S HA -0.207 4.262 4.470 -0.001 0.000 0.224 17 S C 2.099 176.679 174.600 -0.033 0.000 1.029 17 S CA 2.237 60.417 58.200 -0.032 0.000 0.988 17 S CB -0.345 62.845 63.200 -0.016 0.000 0.838 17 S HN 0.656 nan 8.310 nan 0.000 0.462 18 T N 1.897 116.451 114.554 -0.000 0.000 2.746 18 T HA 0.033 4.382 4.350 -0.001 0.000 0.267 18 T C 2.043 176.766 174.700 0.037 0.000 1.039 18 T CA 1.343 63.453 62.100 0.015 0.000 1.142 18 T CB -0.635 68.257 68.868 0.039 0.000 0.866 18 T HN 0.535 nan 8.240 nan 0.000 0.444 19 A N 0.989 123.849 122.820 0.066 0.000 1.898 19 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 19 A C 2.259 179.904 177.584 0.102 0.000 1.181 19 A CA 1.713 53.870 52.037 0.200 0.000 0.620 19 A CB -0.715 18.380 19.000 0.158 0.000 0.819 19 A HN 0.538 nan 8.150 nan 0.000 0.442 20 Q N -0.494 119.284 119.800 -0.037 0.000 2.084 20 Q HA -0.158 4.181 4.340 -0.001 0.000 0.202 20 Q C 2.204 177.968 176.000 -0.392 0.000 0.978 20 Q CA 1.639 57.312 55.803 -0.217 0.000 0.844 20 Q CB -0.353 28.273 28.738 -0.186 0.000 0.898 20 Q HN 0.609 nan 8.270 nan 0.000 0.426 21 A N 0.693 123.371 122.820 -0.237 0.000 1.908 21 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 21 A C 2.253 179.681 177.584 -0.259 0.000 1.181 21 A CA 1.849 53.757 52.037 -0.215 0.000 0.627 21 A CB -0.979 17.949 19.000 -0.120 0.000 0.818 21 A HN 0.565 nan 8.150 nan 0.000 0.445 22 A N -0.661 122.014 122.820 -0.241 0.000 1.898 22 A HA 0.174 4.493 4.320 -0.001 0.000 0.216 22 A C 2.416 179.572 177.584 -0.714 0.000 1.181 22 A CA 1.853 53.730 52.037 -0.266 0.000 0.620 22 A CB -1.338 17.681 19.000 0.031 0.000 0.819 22 A HN 0.715 nan 8.150 nan 0.000 0.442 23 G N -1.900 106.124 108.800 -1.293 0.000 2.402 23 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.216 23 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.216 23 G C 1.563 175.934 174.900 -0.881 0.000 1.162 23 G CA 1.214 45.235 45.100 -1.798 0.000 0.777 23 G HN 0.537 nan 8.290 nan 0.000 0.539 24 Y N 1.492 121.169 120.300 -1.039 0.000 2.293 24 Y HA -0.040 4.510 4.550 -0.001 0.000 0.291 24 Y C 2.703 178.380 175.900 -0.371 0.000 1.137 24 Y CA 1.793 59.414 58.100 -0.799 0.000 1.202 24 Y CB -0.012 37.949 38.460 -0.832 0.000 0.990 24 Y HN 0.169 nan 8.280 nan 0.000 0.537 25 K N 0.717 120.903 120.400 -0.357 0.000 2.009 25 K HA -0.172 4.147 4.320 -0.001 0.000 0.210 25 K C 1.912 178.334 176.600 -0.296 0.000 1.049 25 K CA 2.070 58.201 56.287 -0.261 0.000 0.929 25 K CB -0.892 31.497 32.500 -0.185 0.000 0.714 25 K HN 0.454 nan 8.250 nan 0.000 0.440 26 L N -0.273 120.766 121.223 -0.306 0.000 2.046 26 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 26 L C 2.569 179.301 176.870 -0.230 0.000 1.077 26 L CA 1.807 56.522 54.840 -0.208 0.000 0.747 26 L CB -0.608 41.365 42.059 -0.144 0.000 0.896 26 L HN 0.434 nan 8.230 nan 0.000 0.432 27 H N 0.004 118.828 119.070 -0.410 0.000 2.353 27 H HA -0.233 4.322 4.556 -0.002 0.000 0.300 27 H C 2.206 177.239 175.328 -0.493 0.000 1.090 27 H CA 2.089 57.866 56.048 -0.451 0.000 1.327 27 H CB 0.145 29.582 29.762 -0.542 0.000 1.383 27 H HN 0.325 nan 8.280 nan 0.000 0.508 28 E N -0.477 119.301 120.200 -0.704 0.000 2.150 28 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 28 E C 0.897 177.299 176.600 -0.330 0.000 0.985 28 E CA 1.250 57.327 56.400 -0.539 0.000 0.814 28 E CB 0.118 29.565 29.700 -0.423 0.000 0.752 28 E HN 0.562 nan 8.360 nan 0.000 0.466 29 D N -0.738 119.498 120.400 -0.273 0.000 2.340 29 D HA 0.071 4.710 4.640 -0.001 0.000 0.220 29 D C 0.774 176.979 176.300 -0.159 0.000 1.039 29 D CA 0.857 54.753 54.000 -0.174 0.000 0.866 29 D CB 0.442 41.166 40.800 -0.126 0.000 0.913 29 D HN 0.330 nan 8.370 nan 0.000 0.523 30 G N 1.405 110.073 108.800 -0.220 0.000 2.221 30 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.265 30 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.265 30 G C 0.008 174.858 174.900 -0.082 0.000 1.041 30 G CA 0.275 45.276 45.100 -0.165 0.000 0.807 30 G HN 0.376 nan 8.290 nan 0.000 0.502 31 E N -0.830 119.330 120.200 -0.067 0.000 2.355 31 E HA 0.811 5.160 4.350 -0.001 0.000 0.261 31 E C 0.144 176.783 176.600 0.063 0.000 0.943 31 E CA -0.354 56.046 56.400 -0.001 0.000 0.806 31 E CB 1.945 31.642 29.700 -0.005 0.000 1.286 31 E HN 0.511 nan 8.360 nan 0.000 0.424 32 T N -2.556 112.070 114.554 0.119 0.000 2.853 32 T HA 0.614 4.963 4.350 -0.001 0.000 0.311 32 T C -0.819 174.024 174.700 0.238 0.000 1.307 32 T CA -0.931 61.304 62.100 0.226 0.000 1.019 32 T CB 1.120 70.119 68.868 0.218 0.000 1.264 32 T HN 0.426 nan 8.240 nan 0.000 0.497 33 V N -2.156 117.974 119.914 0.359 0.000 2.962 33 V HA 1.016 5.136 4.120 -0.001 0.000 0.313 33 V C 0.330 176.649 176.094 0.375 0.000 1.099 33 V CA -0.023 62.445 62.300 0.280 0.000 0.971 33 V CB 0.738 32.682 31.823 0.202 0.000 1.028 33 V HN 2.407 nan 8.190 nan 0.000 0.430 34 G N 2.326 111.276 108.800 0.250 0.000 2.692 34 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.686 34 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.686 34 G C 0.279 175.305 174.900 0.211 0.000 1.243 34 G CA -0.095 45.192 45.100 0.312 0.000 0.782 34 G HN 1.648 nan 8.290 nan 0.000 0.625 35 S N 0.442 116.244 115.700 0.171 0.000 2.400 35 S HA -0.135 4.335 4.470 -0.001 0.000 0.232 35 S C 1.812 176.440 174.600 0.047 0.000 1.025 35 S CA 1.585 59.843 58.200 0.096 0.000 0.993 35 S CB -0.128 63.123 63.200 0.087 0.000 0.808 35 S HN 0.654 nan 8.310 nan 0.000 0.478 36 N N 1.045 119.761 118.700 0.027 0.000 2.322 36 N HA 0.173 4.913 4.740 -0.001 0.000 0.194 36 N C -0.452 174.907 175.510 -0.252 0.000 1.126 36 N CA 0.081 53.023 53.050 -0.180 0.000 0.845 36 N CB 0.007 38.311 38.487 -0.305 0.000 0.976 36 N HN 0.137 nan 8.380 nan 0.000 0.475 37 S N 0.717 116.399 115.700 -0.029 0.000 3.527 37 S HA -0.217 4.252 4.470 -0.001 0.000 0.409 37 S C -0.585 174.135 174.600 0.199 0.000 0.900 37 S CA 0.324 58.583 58.200 0.099 0.000 1.320 37 S CB -1.775 61.466 63.200 0.068 0.000 0.915 37 S HN 0.319 nan 8.310 nan 0.000 0.575 38 Y N 1.656 122.219 120.300 0.438 0.000 2.320 38 Y HA 0.482 5.033 4.550 0.001 0.000 0.324 38 Y C -1.526 174.755 175.900 0.635 0.000 1.190 38 Y CA -2.087 56.310 58.100 0.495 0.000 1.215 38 Y CB 0.650 39.318 38.460 0.347 0.000 1.221 38 Y HN 0.153 nan 8.280 nan 0.000 0.486 39 P HA 0.130 nan 4.420 nan 0.000 0.278 39 P C -1.121 176.445 177.300 0.444 0.000 1.238 39 P CA 0.066 63.548 63.100 0.636 0.000 0.794 39 P CB 1.224 33.227 31.700 0.504 0.000 0.955 40 H N -0.497 118.828 119.070 0.425 0.000 2.894 40 H HA 0.408 4.964 4.556 0.000 0.000 0.368 40 H C -0.695 174.842 175.328 0.348 0.000 1.181 40 H CA -1.041 55.217 56.048 0.349 0.000 1.146 40 H CB 1.266 31.120 29.762 0.153 0.000 1.839 40 H HN 0.375 nan 8.280 nan 0.000 0.557 41 E N 1.040 121.521 120.200 0.468 0.000 2.502 41 E HA 0.039 4.389 4.350 -0.001 0.000 0.261 41 E C -1.463 175.300 176.600 0.272 0.000 0.974 41 E CA 0.014 56.497 56.400 0.139 0.000 0.936 41 E CB 0.329 30.082 29.700 0.089 0.000 0.926 41 E HN 0.377 nan 8.360 nan 0.000 0.459 42 F N 4.755 124.685 119.950 -0.034 0.000 2.493 42 F HA 0.437 4.965 4.527 0.001 0.000 0.329 42 F C -0.740 175.152 175.800 0.153 0.000 1.126 42 F CA -0.905 57.142 58.000 0.077 0.000 0.937 42 F CB 1.041 40.011 39.000 -0.048 0.000 1.146 42 F HN 0.321 nan 8.300 nan 0.000 0.442 43 R N 3.984 124.255 120.500 -0.382 0.000 2.255 43 R HA 0.168 4.507 4.340 -0.001 0.000 0.326 43 R C -0.572 175.512 176.300 -0.361 0.000 0.986 43 R CA -0.640 55.385 56.100 -0.126 0.000 0.847 43 R CB 1.156 31.491 30.300 0.057 0.000 1.111 43 R HN 0.614 nan 8.270 nan 0.000 0.452 44 N N 4.215 122.923 118.700 0.014 0.000 3.303 44 N HA -0.019 4.720 4.740 -0.001 0.000 0.304 44 N C 0.970 176.408 175.510 -0.121 0.000 1.302 44 N CA -0.320 52.726 53.050 -0.006 0.000 1.213 44 N CB 0.142 38.735 38.487 0.177 0.000 1.481 44 N HN 0.655 nan 8.380 nan 0.000 0.546 45 W N -0.089 121.169 121.300 -0.071 0.000 2.678 45 W HA 0.175 4.835 4.660 0.001 0.000 0.256 45 W C 0.376 176.836 176.519 -0.098 0.000 1.280 45 W CA -0.278 57.028 57.345 -0.065 0.000 1.345 45 W CB -0.426 28.994 29.460 -0.066 0.000 1.118 45 W HN 0.220 nan 8.180 nan 0.000 0.629 46 N N 1.062 118.945 118.700 -1.363 0.000 2.370 46 N HA 0.108 4.847 4.740 -0.001 0.000 0.198 46 N C 1.514 176.492 175.510 -0.886 0.000 1.156 46 N CA 0.979 53.206 53.050 -1.371 0.000 0.839 46 N CB -0.412 36.980 38.487 -1.825 0.000 0.989 46 N HN 0.291 nan 8.380 nan 0.000 0.468 47 G N 0.160 108.602 108.800 -0.596 0.000 2.176 47 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.252 47 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.252 47 G C -0.037 174.553 174.900 -0.517 0.000 1.024 47 G CA -0.198 44.635 45.100 -0.445 0.000 0.755 47 G HN 0.267 nan 8.290 nan 0.000 0.507 48 F N 0.371 119.987 119.950 -0.556 0.000 2.545 48 F HA 0.290 4.816 4.527 -0.002 0.000 0.348 48 F C 1.164 176.596 175.800 -0.614 0.000 1.163 48 F CA -0.094 57.496 58.000 -0.682 0.000 1.331 48 F CB 0.541 38.819 39.000 -1.203 0.000 1.138 48 F HN 0.045 nan 8.300 nan 0.000 0.602 49 D N 2.923 123.244 120.400 -0.131 0.000 2.551 49 D HA 0.088 4.728 4.640 -0.001 0.000 0.223 49 D C -1.020 175.393 176.300 0.189 0.000 1.144 49 D CA -0.075 53.924 54.000 -0.003 0.000 1.025 49 D CB -0.630 40.197 40.800 0.044 0.000 1.085 49 D HN 0.024 nan 8.370 nan 0.000 0.506 50 F N 0.671 120.635 119.950 0.023 0.000 2.408 50 F HA 0.203 4.729 4.527 -0.002 0.000 0.344 50 F C 1.773 177.608 175.800 0.058 0.000 1.112 50 F CA -1.322 56.673 58.000 -0.008 0.000 1.096 50 F CB 1.686 40.618 39.000 -0.113 0.000 1.129 50 F HN 0.055 nan 8.300 nan 0.000 0.486 51 S N 0.746 116.584 115.700 0.229 0.000 2.556 51 S HA 0.160 4.629 4.470 -0.001 0.000 0.216 51 S C 0.330 175.012 174.600 0.138 0.000 0.970 51 S CA -0.193 58.097 58.200 0.151 0.000 0.912 51 S CB -0.092 63.167 63.200 0.098 0.000 0.790 51 S HN 0.396 nan 8.310 nan 0.000 0.504 52 V N 0.074 120.091 119.914 0.171 0.000 2.994 52 V HA 0.808 4.928 4.120 -0.001 0.000 0.318 52 V C 0.089 176.318 176.094 0.225 0.000 1.085 52 V CA -1.224 61.163 62.300 0.145 0.000 0.998 52 V CB 1.569 33.449 31.823 0.095 0.000 1.063 52 V HN 0.210 nan 8.190 nan 0.000 0.447 53 S N 1.703 117.464 115.700 0.103 0.000 2.617 53 S HA 0.539 5.008 4.470 -0.001 0.000 0.269 53 S C 0.407 174.817 174.600 -0.317 0.000 1.292 53 S CA 0.098 58.296 58.200 -0.003 0.000 1.010 53 S CB 1.035 64.225 63.200 -0.018 0.000 0.944 53 S HN 1.875 nan 8.310 nan 0.000 0.536 54 S N 1.159 116.500 115.700 -0.597 0.000 2.634 54 S HA 0.486 4.956 4.470 -0.001 0.000 0.261 54 S C -2.753 171.603 174.600 -0.407 0.000 1.271 54 S CA -1.046 56.533 58.200 -1.035 0.000 0.985 54 S CB -0.856 61.899 63.200 -0.742 0.000 0.968 54 S HN 0.622 nan 8.310 nan 0.000 0.568 55 P HA 0.307 nan 4.420 nan 0.000 0.271 55 P C -1.178 175.795 177.300 -0.545 0.000 1.218 55 P CA -0.058 62.807 63.100 -0.393 0.000 0.780 55 P CB 0.072 31.656 31.700 -0.194 0.000 0.901 56 Y N 0.668 120.777 120.300 -0.319 0.000 2.528 56 Y HA 0.577 5.126 4.550 -0.001 0.000 0.335 56 Y C -0.133 175.279 175.900 -0.814 0.000 1.093 56 Y CA -0.188 57.697 58.100 -0.359 0.000 1.134 56 Y CB 1.188 39.629 38.460 -0.032 0.000 1.253 56 Y HN 0.314 nan 8.280 nan 0.000 0.478 57 Y N -0.344 119.790 120.300 -0.277 0.000 2.492 57 Y HA 0.324 4.872 4.550 -0.002 0.000 0.346 57 Y C -0.313 175.219 175.900 -0.614 0.000 0.997 57 Y CA -1.323 56.492 58.100 -0.474 0.000 1.025 57 Y CB 1.986 39.931 38.460 -0.858 0.000 1.263 57 Y HN 0.507 nan 8.280 nan 0.000 0.454 58 E N 3.769 123.839 120.200 -0.216 0.000 2.197 58 E HA 0.178 4.528 4.350 -0.001 0.000 0.281 58 E C -1.573 175.031 176.600 0.007 0.000 0.995 58 E CA -0.541 55.711 56.400 -0.246 0.000 0.808 58 E CB 1.132 30.740 29.700 -0.154 0.000 1.093 58 E HN 0.739 nan 8.360 nan 0.000 0.394 59 W N 6.726 127.874 121.300 -0.254 0.000 3.097 59 W HA 0.352 5.011 4.660 -0.002 0.000 0.335 59 W C -3.037 173.259 176.519 -0.372 0.000 1.114 59 W CA -2.262 54.977 57.345 -0.176 0.000 1.231 59 W CB 1.824 31.360 29.460 0.128 0.000 1.388 59 W HN 0.384 nan 8.180 nan 0.000 0.485 60 P HA 0.151 nan 4.420 nan 0.000 0.271 60 P C -0.519 176.290 177.300 -0.818 0.000 1.216 60 P CA 0.412 62.820 63.100 -1.153 0.000 0.771 60 P CB 1.105 31.783 31.700 -1.703 0.000 0.864 61 I N 3.724 123.995 120.570 -0.499 0.000 2.441 61 I HA 0.355 4.525 4.170 -0.001 0.000 0.295 61 I C -1.170 174.805 176.117 -0.237 0.000 0.994 61 I CA -1.071 60.010 61.300 -0.364 0.000 1.144 61 I CB 0.871 38.542 38.000 -0.547 0.000 1.314 61 I HN 0.100 nan 8.210 nan 0.000 0.445 62 L N 6.782 127.967 121.223 -0.064 0.000 2.296 62 L HA 0.355 4.695 4.340 -0.001 0.000 0.286 62 L C 1.423 178.433 176.870 0.233 0.000 1.023 62 L CA -0.487 54.395 54.840 0.070 0.000 0.812 62 L CB 1.873 43.968 42.059 0.060 0.000 1.223 62 L HN 0.788 nan 8.230 nan 0.000 0.421 63 S N -0.011 115.833 115.700 0.240 0.000 2.440 63 S HA -0.212 4.258 4.470 -0.001 0.000 0.238 63 S C 1.893 176.549 174.600 0.093 0.000 1.010 63 S CA 1.286 59.584 58.200 0.164 0.000 0.972 63 S CB -0.342 62.893 63.200 0.057 0.000 0.774 63 S HN 0.826 nan 8.310 nan 0.000 0.501 64 S N 1.084 116.838 115.700 0.090 0.000 2.423 64 S HA 0.276 4.746 4.470 -0.001 0.000 0.231 64 S C 1.847 176.490 174.600 0.072 0.000 1.014 64 S CA 1.046 59.283 58.200 0.063 0.000 0.965 64 S CB -1.018 62.215 63.200 0.055 0.000 0.785 64 S HN 1.633 nan 8.310 nan 0.000 0.495 65 G N 0.633 109.497 108.800 0.107 0.000 2.176 65 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.232 65 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.232 65 G C -0.390 174.561 174.900 0.086 0.000 0.986 65 G CA 0.101 45.265 45.100 0.106 0.000 0.643 65 G HN 0.567 nan 8.290 nan 0.000 0.522 66 D N 0.286 120.732 120.400 0.077 0.000 2.312 66 D HA 0.485 5.124 4.640 -0.001 0.000 0.248 66 D C 0.832 177.184 176.300 0.087 0.000 1.086 66 D CA -0.251 53.790 54.000 0.068 0.000 0.948 66 D CB 2.020 42.851 40.800 0.052 0.000 1.162 66 D HN 0.097 nan 8.370 nan 0.000 0.446 67 V N 1.703 121.678 119.914 0.100 0.000 2.686 67 V HA -0.062 4.057 4.120 -0.001 0.000 0.295 67 V C 0.041 176.225 176.094 0.151 0.000 1.055 67 V CA -0.438 61.959 62.300 0.163 0.000 1.050 67 V CB 0.438 32.368 31.823 0.179 0.000 0.984 67 V HN 0.397 nan 8.190 nan 0.000 0.482 68 Y N 3.748 124.058 120.300 0.016 0.000 2.465 68 Y HA 0.224 4.773 4.550 -0.002 0.000 0.331 68 Y C 1.228 177.141 175.900 0.022 0.000 1.102 68 Y CA 0.224 58.226 58.100 -0.164 0.000 1.358 68 Y CB 1.073 39.106 38.460 -0.712 0.000 1.213 68 Y HN 0.694 nan 8.280 nan 0.000 0.525 69 S N 2.289 117.621 115.700 -0.614 0.000 2.730 69 S HA 0.421 4.890 4.470 -0.001 0.000 0.244 69 S C 0.936 175.217 174.600 -0.532 0.000 1.022 69 S CA -0.018 57.957 58.200 -0.374 0.000 1.014 69 S CB 0.272 63.381 63.200 -0.151 0.000 0.963 69 S HN 1.460 nan 8.310 nan 0.000 0.540 70 G N 0.055 108.129 108.800 -1.211 0.000 2.205 70 G HA2 0.020 3.979 3.960 -0.001 0.000 0.180 70 G HA3 0.020 3.979 3.960 -0.001 0.000 0.180 70 G C 0.491 175.237 174.900 -0.257 0.000 1.004 70 G CA -0.179 44.590 45.100 -0.553 0.000 0.670 70 G HN 0.899 nan 8.290 nan 0.000 0.496 71 G N 0.187 108.790 108.800 -0.329 0.000 2.666 71 G HA2 0.498 4.457 3.960 -0.001 0.000 0.207 71 G HA3 0.498 4.457 3.960 -0.001 0.000 0.207 71 G C 0.524 175.564 174.900 0.233 0.000 1.481 71 G CA 0.708 45.811 45.100 0.004 0.000 1.071 71 G HN 1.110 nan 8.290 nan 0.000 0.572 72 S N 1.266 117.073 115.700 0.178 0.000 2.481 72 S HA 0.285 4.755 4.470 -0.001 0.000 0.276 72 S C -0.538 174.174 174.600 0.187 0.000 1.247 72 S CA -1.013 57.288 58.200 0.168 0.000 1.053 72 S CB 1.126 64.383 63.200 0.094 0.000 0.925 72 S HN 0.372 nan 8.310 nan 0.000 0.491 73 P HA 0.159 nan 4.420 nan 0.000 0.229 73 P C 0.977 178.172 177.300 -0.176 0.000 1.160 73 P CA 0.880 63.812 63.100 -0.280 0.000 0.777 73 P CB -0.562 30.801 31.700 -0.561 0.000 0.814 74 G N 0.347 109.130 108.800 -0.028 0.000 2.698 74 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.233 74 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.233 74 G C 0.822 175.759 174.900 0.062 0.000 1.352 74 G CA -0.024 45.083 45.100 0.012 0.000 0.879 74 G HN 0.385 nan 8.290 nan 0.000 0.567 75 A N -0.821 122.061 122.820 0.103 0.000 2.195 75 A HA 0.429 4.749 4.320 -0.001 0.000 0.210 75 A C 0.693 178.373 177.584 0.160 0.000 1.165 75 A CA 1.627 53.791 52.037 0.211 0.000 0.806 75 A CB 0.036 19.146 19.000 0.184 0.000 0.847 75 A HN 0.633 nan 8.150 nan 0.000 0.482 76 D N 0.475 120.898 120.400 0.038 0.000 2.181 76 D HA 0.575 5.214 4.640 -0.001 0.000 0.248 76 D C -0.145 176.014 176.300 -0.234 0.000 1.020 76 D CA -0.105 53.858 54.000 -0.062 0.000 0.891 76 D CB 1.064 41.853 40.800 -0.018 0.000 1.187 76 D HN 0.070 nan 8.370 nan 0.000 0.443 77 R N 0.331 120.637 120.500 -0.323 0.000 2.698 77 R HA 0.484 4.824 4.340 -0.001 0.000 0.275 77 R C -0.779 175.241 176.300 -0.466 0.000 1.001 77 R CA -0.961 54.882 56.100 -0.428 0.000 0.896 77 R CB 1.724 31.714 30.300 -0.517 0.000 1.218 77 R HN 0.326 nan 8.270 nan 0.000 0.462 78 V N -0.853 118.851 119.914 -0.350 0.000 2.532 78 V HA 0.679 4.798 4.120 -0.001 0.000 0.295 78 V C 0.054 175.947 176.094 -0.335 0.000 1.041 78 V CA -0.780 61.331 62.300 -0.315 0.000 0.926 78 V CB 1.820 33.572 31.823 -0.118 0.000 0.992 78 V HN 0.365 nan 8.190 nan 0.000 0.457 79 V N 6.083 125.699 119.914 -0.496 0.000 2.409 79 V HA 0.676 4.796 4.120 -0.001 0.000 0.291 79 V C -0.282 175.572 176.094 -0.401 0.000 1.020 79 V CA -0.272 61.647 62.300 -0.636 0.000 0.848 79 V CB 0.965 32.144 31.823 -1.072 0.000 0.990 79 V HN 0.977 nan 8.190 nan 0.000 0.430 80 F N 3.113 122.949 119.950 -0.190 0.000 2.631 80 F HA 0.886 5.413 4.527 -0.000 0.000 0.328 80 F C -0.260 175.596 175.800 0.093 0.000 1.067 80 F CA -1.102 56.843 58.000 -0.092 0.000 0.969 80 F CB 1.340 40.296 39.000 -0.073 0.000 1.332 80 F HN 0.482 nan 8.300 nan 0.000 0.490 81 N N -0.699 118.217 118.700 0.361 0.000 2.813 81 N HA 0.207 4.946 4.740 -0.001 0.000 0.320 81 N C 0.172 175.911 175.510 0.382 0.000 1.315 81 N CA -0.260 52.965 53.050 0.293 0.000 0.871 81 N CB 0.137 38.694 38.487 0.118 0.000 1.241 81 N HN 0.863 nan 8.380 nan 0.000 0.602 82 E N -1.373 119.002 120.200 0.292 0.000 2.472 82 E HA -0.052 4.297 4.350 -0.001 0.000 0.200 82 E C -0.196 176.545 176.600 0.236 0.000 1.046 82 E CA 0.720 57.326 56.400 0.343 0.000 0.871 82 E CB -0.388 29.492 29.700 0.300 0.000 0.806 82 E HN 0.404 nan 8.360 nan 0.000 0.533 83 N N 1.308 120.055 118.700 0.078 0.000 2.230 83 N HA -0.019 4.720 4.740 -0.001 0.000 0.202 83 N C -0.233 175.120 175.510 -0.261 0.000 1.119 83 N CA 0.140 53.155 53.050 -0.058 0.000 0.851 83 N CB 0.280 38.749 38.487 -0.029 0.000 0.990 83 N HN 0.140 nan 8.380 nan 0.000 0.497 84 N N 1.353 119.806 118.700 -0.412 0.000 2.735 84 N HA -0.207 4.533 4.740 -0.001 0.000 0.248 84 N C -1.080 174.242 175.510 -0.313 0.000 1.083 84 N CA 0.620 53.246 53.050 -0.707 0.000 0.703 84 N CB -1.267 36.469 38.487 -1.251 0.000 1.005 84 N HN 0.452 nan 8.380 nan 0.000 0.550 85 Q N 0.042 119.770 119.800 -0.120 0.000 2.245 85 Q HA 0.447 4.787 4.340 -0.001 0.000 0.256 85 Q C -0.143 175.839 176.000 -0.030 0.000 0.942 85 Q CA -1.033 54.728 55.803 -0.071 0.000 0.896 85 Q CB 1.612 30.332 28.738 -0.031 0.000 1.272 85 Q HN 0.306 nan 8.270 nan 0.000 0.442 86 L N 1.890 123.071 121.223 -0.070 0.000 2.418 86 L HA 0.218 4.558 4.340 -0.001 0.000 0.274 86 L C 0.277 177.034 176.870 -0.187 0.000 1.135 86 L CA 0.730 55.505 54.840 -0.109 0.000 0.870 86 L CB 0.647 42.641 42.059 -0.109 0.000 1.154 86 L HN 0.851 nan 8.230 nan 0.000 0.462 87 A N 3.711 126.307 122.820 -0.373 0.000 1.924 87 A HA 0.688 5.008 4.320 -0.001 0.000 0.211 87 A C 0.916 177.996 177.584 -0.839 0.000 1.198 87 A CA 0.818 52.420 52.037 -0.726 0.000 0.657 87 A CB -0.392 17.827 19.000 -1.302 0.000 0.852 87 A HN 0.997 nan 8.150 nan 0.000 0.454 88 G N -2.491 105.855 108.800 -0.756 0.000 2.322 88 G HA2 0.455 4.414 3.960 -0.001 0.000 0.295 88 G HA3 0.455 4.414 3.960 -0.001 0.000 0.295 88 G C -1.889 172.683 174.900 -0.547 0.000 1.369 88 G CA 0.019 44.827 45.100 -0.487 0.000 0.821 88 G HN 0.563 nan 8.290 nan 0.000 0.536 89 V N 1.806 121.436 119.914 -0.473 0.000 2.531 89 V HA 0.732 4.852 4.120 -0.001 0.000 0.301 89 V C -0.005 175.857 176.094 -0.388 0.000 1.034 89 V CA -0.658 61.324 62.300 -0.530 0.000 0.865 89 V CB 1.241 32.617 31.823 -0.746 0.000 0.995 89 V HN 1.007 nan 8.190 nan 0.000 0.424 90 I N 1.735 122.022 120.570 -0.472 0.000 3.239 90 I HA 0.898 5.067 4.170 -0.001 0.000 0.314 90 I C -0.657 175.338 176.117 -0.203 0.000 1.126 90 I CA -0.835 60.223 61.300 -0.403 0.000 0.973 90 I CB 2.048 39.568 38.000 -0.800 0.000 1.252 90 I HN 0.643 nan 8.210 nan 0.000 0.463 91 T N -0.171 114.417 114.554 0.056 0.000 2.889 91 T HA 0.418 4.767 4.350 -0.001 0.000 0.315 91 T C 0.217 175.095 174.700 0.296 0.000 1.291 91 T CA -0.323 61.885 62.100 0.180 0.000 1.028 91 T CB 1.070 70.016 68.868 0.131 0.000 1.235 91 T HN 0.685 nan 8.240 nan 0.000 0.491 92 H N 1.708 120.926 119.070 0.248 0.000 2.470 92 H HA 0.129 4.684 4.556 -0.002 0.000 0.289 92 H C 0.789 176.156 175.328 0.065 0.000 1.033 92 H CA 0.819 56.895 56.048 0.046 0.000 1.331 92 H CB 0.052 29.783 29.762 -0.051 0.000 1.414 92 H HN 0.500 nan 8.280 nan 0.000 0.545 93 T N 0.585 115.262 114.554 0.205 0.000 2.793 93 T HA 0.239 4.588 4.350 -0.001 0.000 0.289 93 T C 1.196 175.967 174.700 0.118 0.000 0.956 93 T CA 0.901 63.081 62.100 0.134 0.000 1.177 93 T CB 0.258 69.195 68.868 0.113 0.000 0.897 93 T HN 0.639 nan 8.240 nan 0.000 0.533 94 G N 2.034 110.890 108.800 0.094 0.000 2.175 94 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.244 94 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.244 94 G C 0.187 175.141 174.900 0.091 0.000 0.982 94 G CA -0.107 45.043 45.100 0.082 0.000 0.641 94 G HN 1.117 nan 8.290 nan 0.000 0.527 95 A N -0.178 122.708 122.820 0.110 0.000 2.269 95 A HA 0.918 5.237 4.320 -0.001 0.000 0.327 95 A C 0.598 178.234 177.584 0.087 0.000 1.112 95 A CA 0.632 52.740 52.037 0.117 0.000 0.865 95 A CB 1.090 20.189 19.000 0.166 0.000 1.227 95 A HN 1.802 nan 8.150 nan 0.000 0.498 96 S N -0.092 115.660 115.700 0.086 0.000 2.508 96 S HA 0.642 5.112 4.470 -0.001 0.000 0.284 96 S C 0.846 175.480 174.600 0.056 0.000 1.192 96 S CA 0.125 58.362 58.200 0.062 0.000 1.070 96 S CB 0.765 64.004 63.200 0.064 0.000 1.004 96 S HN 2.618 nan 8.310 nan 0.000 0.493 97 G N 3.213 112.026 108.800 0.021 0.000 2.629 97 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.313 97 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.313 97 G C 0.212 175.092 174.900 -0.033 0.000 1.217 97 G CA 0.401 45.499 45.100 -0.003 0.000 0.994 97 G HN 0.799 nan 8.290 nan 0.000 0.549 98 N N 2.441 121.133 118.700 -0.014 0.000 2.328 98 N HA 0.152 4.891 4.740 -0.001 0.000 0.247 98 N C 0.126 175.651 175.510 0.026 0.000 1.165 98 N CA -0.125 52.895 53.050 -0.051 0.000 0.873 98 N CB 0.055 38.517 38.487 -0.041 0.000 1.125 98 N HN 0.423 nan 8.380 nan 0.000 0.513 99 N N 0.259 119.012 118.700 0.088 0.000 2.448 99 N HA 0.424 5.163 4.740 -0.001 0.000 0.274 99 N C -0.347 175.162 175.510 -0.002 0.000 1.239 99 N CA 0.093 53.253 53.050 0.183 0.000 0.982 99 N CB 0.668 39.346 38.487 0.319 0.000 1.199 99 N HN -0.099 nan 8.380 nan 0.000 0.576 100 F N -0.905 119.242 119.950 0.329 0.000 2.654 100 F HA 0.592 5.118 4.527 -0.002 0.000 0.334 100 F C 0.113 176.108 175.800 0.324 0.000 1.078 100 F CA -0.915 57.233 58.000 0.247 0.000 0.986 100 F CB 1.334 40.438 39.000 0.175 0.000 1.362 100 F HN 0.119 nan 8.300 nan 0.000 0.498 101 V N -2.245 117.965 119.914 0.494 0.000 3.078 101 V HA 0.559 4.678 4.120 -0.001 0.000 0.311 101 V C -0.867 175.429 176.094 0.337 0.000 1.138 101 V CA -1.218 61.328 62.300 0.411 0.000 1.007 101 V CB 1.710 33.665 31.823 0.221 0.000 1.045 101 V HN 0.741 nan 8.190 nan 0.000 0.432 102 E N 0.880 121.292 120.200 0.353 0.000 2.360 102 E HA 0.262 4.611 4.350 -0.001 0.000 0.269 102 E C -0.449 176.223 176.600 0.121 0.000 1.022 102 E CA -0.346 56.155 56.400 0.169 0.000 0.887 102 E CB 1.142 30.974 29.700 0.221 0.000 0.990 102 E HN 0.809 nan 8.360 nan 0.000 0.426 103 c N 2.582 121.230 118.600 0.082 0.000 2.656 103 c HA 0.227 4.797 4.570 -0.001 0.000 0.391 103 c C 1.267 175.454 174.090 0.161 0.000 1.300 103 c CA -0.485 55.922 56.329 0.130 0.000 2.302 103 c CB -0.061 42.542 42.510 0.154 0.000 2.655 103 c HN 0.775 nan 8.230 nan 0.000 0.656 104 T N 0.000 114.638 114.554 0.141 0.000 3.816 104 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 104 T CA 0.000 62.159 62.100 0.098 0.000 1.349 104 T CB 0.000 68.907 68.868 0.065 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658