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 1wrl_1_C DATA FIRST_RESID 3 DATA SEQUENCE DIYKAAVEQL TEEQKNEFKA AFDIFVLGAE DGSISTKELG KVMRMLGQNP DATA SEQUENCE TPEELQEMID EVDEDGSGTV DFDEFLVMMV RSM 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.232 176.300 -0.114 0.000 2.045 3 D CA 0.000 53.965 54.000 -0.058 0.000 0.868 3 D CB 0.000 40.751 40.800 -0.082 0.000 0.688 4 I N 1.120 121.536 120.570 -0.257 0.000 2.233 4 I HA -0.088 4.083 4.170 0.000 0.000 0.243 4 I C 2.044 178.013 176.117 -0.247 0.000 1.093 4 I CA 1.470 62.583 61.300 -0.312 0.000 1.380 4 I CB -1.360 36.346 38.000 -0.491 0.000 1.067 4 I HN 0.384 nan 8.210 nan 0.000 0.413 5 Y N 1.339 121.619 120.300 -0.033 0.000 2.421 5 Y HA -0.142 4.408 4.550 0.000 0.000 0.292 5 Y C 2.527 178.399 175.900 -0.046 0.000 1.136 5 Y CA 0.849 58.922 58.100 -0.044 0.000 1.255 5 Y CB -0.884 37.542 38.460 -0.055 0.000 0.991 5 Y HN 0.200 nan 8.280 nan 0.000 0.552 6 K N 0.771 121.214 120.400 0.072 0.000 2.032 6 K HA -0.197 4.123 4.320 0.000 0.000 0.209 6 K C 2.242 178.849 176.600 0.010 0.000 1.048 6 K CA 1.459 57.764 56.287 0.030 0.000 0.927 6 K CB -0.295 32.210 32.500 0.008 0.000 0.712 6 K HN 0.259 nan 8.250 nan 0.000 0.441 7 A N 0.883 123.701 122.820 -0.004 0.000 1.898 7 A HA 0.079 4.399 4.320 0.000 0.000 0.214 7 A C 2.327 179.914 177.584 0.006 0.000 1.183 7 A CA 1.325 53.358 52.037 -0.005 0.000 0.622 7 A CB -0.687 18.301 19.000 -0.019 0.000 0.824 7 A HN 0.474 nan 8.150 nan 0.000 0.444 8 A N -0.241 122.588 122.820 0.015 0.000 2.032 8 A HA -0.057 4.263 4.320 0.000 0.000 0.221 8 A C 2.159 179.760 177.584 0.029 0.000 1.165 8 A CA 1.867 53.921 52.037 0.029 0.000 0.645 8 A CB -0.885 18.148 19.000 0.055 0.000 0.807 8 A HN 0.392 nan 8.150 nan 0.000 0.453 9 V N 0.011 119.937 119.914 0.020 0.000 2.343 9 V HA -0.284 3.836 4.120 0.000 0.000 0.247 9 V C 2.364 178.469 176.094 0.018 0.000 1.051 9 V CA 2.277 64.580 62.300 0.005 0.000 1.036 9 V CB -0.872 30.938 31.823 -0.021 0.000 0.654 9 V HN 0.665 nan 8.190 nan 0.000 0.451 10 E N -0.340 119.869 120.200 0.015 0.000 2.077 10 E HA -0.245 4.105 4.350 0.000 0.000 0.193 10 E C 2.331 178.945 176.600 0.024 0.000 0.989 10 E CA 1.113 57.523 56.400 0.017 0.000 0.800 10 E CB -0.221 29.485 29.700 0.011 0.000 0.746 10 E HN 0.572 nan 8.360 nan 0.000 0.452 11 Q N 0.370 120.184 119.800 0.023 0.000 2.248 11 Q HA -0.121 4.219 4.340 0.000 0.000 0.208 11 Q C 0.803 176.824 176.000 0.036 0.000 0.984 11 Q CA 0.780 56.599 55.803 0.026 0.000 0.875 11 Q CB -0.359 28.395 28.738 0.026 0.000 0.910 11 Q HN 0.368 nan 8.270 nan 0.000 0.433 12 L N 2.659 123.912 121.223 0.050 0.000 2.477 12 L HA 0.012 4.352 4.340 0.000 0.000 0.272 12 L C 1.017 177.920 176.870 0.055 0.000 1.157 12 L CA -0.216 54.667 54.840 0.072 0.000 0.889 12 L CB 0.215 42.344 42.059 0.116 0.000 1.158 12 L HN 0.092 nan 8.230 nan 0.000 0.473 13 T N -1.012 113.564 114.554 0.038 0.000 2.856 13 T HA -0.004 4.347 4.350 0.000 0.000 0.306 13 T C 1.012 175.730 174.700 0.030 0.000 1.062 13 T CA -0.562 61.553 62.100 0.024 0.000 1.083 13 T CB 1.271 70.143 68.868 0.007 0.000 0.984 13 T HN 0.643 nan 8.240 nan 0.000 0.542 14 E N 0.377 120.593 120.200 0.026 0.000 2.267 14 E HA -0.168 4.182 4.350 0.000 0.000 0.197 14 E C 1.893 178.504 176.600 0.018 0.000 0.998 14 E CA 1.657 58.077 56.400 0.033 0.000 0.830 14 E CB -0.244 29.470 29.700 0.024 0.000 0.751 14 E HN 0.887 nan 8.360 nan 0.000 0.491 15 E N -0.680 119.516 120.200 -0.005 0.000 2.216 15 E HA -0.145 4.205 4.350 0.000 0.000 0.192 15 E C 1.774 178.327 176.600 -0.079 0.000 0.988 15 E CA 0.513 56.893 56.400 -0.033 0.000 0.834 15 E CB 0.115 29.794 29.700 -0.036 0.000 0.772 15 E HN 0.355 nan 8.360 nan 0.000 0.479 16 Q N 0.282 120.035 119.800 -0.079 0.000 2.096 16 Q HA -0.094 4.246 4.340 0.000 0.000 0.197 16 Q C 2.043 177.932 176.000 -0.186 0.000 0.964 16 Q CA 0.863 56.542 55.803 -0.206 0.000 0.838 16 Q CB 0.027 28.718 28.738 -0.078 0.000 0.906 16 Q HN 0.202 nan 8.270 nan 0.000 0.444 17 K N 1.029 121.478 120.400 0.083 0.000 2.057 17 K HA -0.127 4.193 4.320 0.000 0.000 0.207 17 K C 1.810 178.565 176.600 0.260 0.000 1.049 17 K CA 1.349 57.817 56.287 0.300 0.000 0.931 17 K CB -0.216 32.450 32.500 0.275 0.000 0.714 17 K HN 0.266 nan 8.250 nan 0.000 0.440 18 N N 0.918 119.668 118.700 0.084 0.000 2.061 18 N HA -0.215 4.525 4.740 0.000 0.000 0.193 18 N C 1.766 177.280 175.510 0.006 0.000 1.030 18 N CA 1.379 54.443 53.050 0.023 0.000 0.856 18 N CB -0.068 38.410 38.487 -0.014 0.000 1.023 18 N HN 0.256 nan 8.380 nan 0.000 0.424 19 E N 0.102 120.257 120.200 -0.075 0.000 2.051 19 E HA -0.155 4.196 4.350 0.000 0.000 0.192 19 E C 1.604 178.224 176.600 0.034 0.000 0.991 19 E CA 1.083 57.415 56.400 -0.114 0.000 0.799 19 E CB -0.075 29.450 29.700 -0.292 0.000 0.748 19 E HN 0.313 nan 8.360 nan 0.000 0.449 20 F N 1.142 121.223 119.950 0.219 0.000 2.186 20 F HA -0.110 4.417 4.527 0.000 0.000 0.299 20 F C 2.272 178.379 175.800 0.512 0.000 1.090 20 F CA 0.988 59.232 58.000 0.407 0.000 1.307 20 F CB -0.525 38.724 39.000 0.415 0.000 1.019 20 F HN -0.095 nan 8.300 nan 0.000 0.489 21 K N 0.958 121.643 120.400 0.476 0.000 2.097 21 K HA -0.058 4.263 4.320 0.000 0.000 0.206 21 K C 2.047 178.613 176.600 -0.057 0.000 1.049 21 K CA 1.403 57.614 56.287 -0.127 0.000 0.933 21 K CB -0.589 31.644 32.500 -0.446 0.000 0.717 21 K HN 0.103 nan 8.250 nan 0.000 0.442 22 A N 0.405 123.223 122.820 -0.004 0.000 1.897 22 A HA 0.075 4.395 4.320 0.000 0.000 0.215 22 A C 2.363 179.885 177.584 -0.105 0.000 1.181 22 A CA 1.682 53.689 52.037 -0.049 0.000 0.620 22 A CB -0.970 18.012 19.000 -0.030 0.000 0.821 22 A HN 0.409 nan 8.150 nan 0.000 0.443 23 A N -0.900 121.873 122.820 -0.079 0.000 1.858 23 A HA -0.049 4.271 4.320 0.000 0.000 0.216 23 A C 2.062 179.065 177.584 -0.970 0.000 1.190 23 A CA 1.576 53.391 52.037 -0.370 0.000 0.617 23 A CB -0.872 18.100 19.000 -0.047 0.000 0.827 23 A HN 0.688 nan 8.150 nan 0.000 0.443 24 F N 1.331 120.840 119.950 -0.736 0.000 2.120 24 F HA -0.258 4.269 4.527 0.000 0.000 0.300 24 F C 1.819 177.304 175.800 -0.526 0.000 1.095 24 F CA 2.312 59.786 58.000 -0.878 0.000 1.249 24 F CB -0.152 38.565 39.000 -0.471 0.000 0.995 24 F HN 0.262 nan 8.300 nan 0.000 0.480 25 D N 0.188 120.451 120.400 -0.228 0.000 2.178 25 D HA -0.169 4.471 4.640 0.000 0.000 0.201 25 D C 2.165 178.336 176.300 -0.215 0.000 0.980 25 D CA 1.282 55.172 54.000 -0.183 0.000 0.842 25 D CB -0.292 40.456 40.800 -0.088 0.000 0.948 25 D HN 0.383 nan 8.370 nan 0.000 0.472 26 I N 0.197 120.628 120.570 -0.231 0.000 2.928 26 I HA -0.142 4.028 4.170 0.000 0.000 0.266 26 I C 1.348 177.521 176.117 0.093 0.000 1.234 26 I CA 0.627 61.888 61.300 -0.066 0.000 1.483 26 I CB -0.108 37.889 38.000 -0.005 0.000 1.097 26 I HN -0.196 nan 8.210 nan 0.000 0.455 27 F N 0.104 119.906 119.950 -0.247 0.000 2.335 27 F HA 0.085 4.612 4.527 0.000 0.000 0.296 27 F C 2.321 177.924 175.800 -0.327 0.000 1.091 27 F CA 1.097 58.929 58.000 -0.281 0.000 1.399 27 F CB -1.462 37.312 39.000 -0.375 0.000 1.067 27 F HN 0.054 nan 8.300 nan 0.000 0.520 28 V N -1.492 118.264 119.914 -0.262 0.000 3.620 28 V HA 0.152 4.273 4.120 0.000 0.000 0.286 28 V C 0.588 176.606 176.094 -0.127 0.000 1.288 28 V CA -0.031 62.114 62.300 -0.258 0.000 1.178 28 V CB -1.332 30.251 31.823 -0.400 0.000 0.986 28 V HN 0.023 nan 8.190 nan 0.000 0.431 29 L N 2.255 123.430 121.223 -0.081 0.000 2.361 29 L HA 0.623 4.963 4.340 0.000 0.000 0.278 29 L C 1.422 178.270 176.870 -0.037 0.000 1.113 29 L CA 0.992 55.803 54.840 -0.048 0.000 0.849 29 L CB 0.626 42.669 42.059 -0.028 0.000 1.155 29 L HN 0.526 nan 8.230 nan 0.000 0.452 30 G N 2.491 111.272 108.800 -0.032 0.000 2.397 30 G HA2 -0.241 3.720 3.960 0.000 0.000 0.211 30 G HA3 -0.241 3.720 3.960 0.000 0.000 0.211 30 G C 0.437 175.322 174.900 -0.026 0.000 1.077 30 G CA -0.141 44.944 45.100 -0.026 0.000 0.649 30 G HN 0.892 nan 8.290 nan 0.000 0.511 31 A N 0.936 123.734 122.820 -0.036 0.000 2.540 31 A HA 0.537 4.858 4.320 0.000 0.000 0.239 31 A C 1.155 178.728 177.584 -0.019 0.000 1.061 31 A CA 1.547 53.566 52.037 -0.030 0.000 0.758 31 A CB 0.405 19.377 19.000 -0.046 0.000 0.991 31 A HN 0.676 nan 8.150 nan 0.000 0.502 32 E N 0.988 121.183 120.200 -0.009 0.000 2.033 32 E HA -0.165 4.185 4.350 0.000 0.000 0.189 32 E C 0.552 177.156 176.600 0.006 0.000 0.979 32 E CA 1.140 57.539 56.400 -0.002 0.000 0.802 32 E CB -0.060 29.640 29.700 0.001 0.000 0.763 32 E HN 0.857 nan 8.360 nan 0.000 0.449 33 D N -0.396 120.012 120.400 0.012 0.000 2.348 33 D HA 0.026 4.666 4.640 0.000 0.000 0.248 33 D C 1.060 177.384 176.300 0.041 0.000 1.142 33 D CA 0.735 54.751 54.000 0.027 0.000 0.904 33 D CB -0.469 40.349 40.800 0.031 0.000 0.901 33 D HN 0.351 nan 8.370 nan 0.000 0.523 34 G N 0.215 109.029 108.800 0.024 0.000 2.337 34 G HA2 -0.293 3.667 3.960 0.000 0.000 0.290 34 G HA3 -0.293 3.667 3.960 0.000 0.000 0.290 34 G C 0.321 175.262 174.900 0.068 0.000 1.003 34 G CA 0.954 46.073 45.100 0.031 0.000 0.825 34 G HN 0.819 nan 8.290 nan 0.000 0.509 35 S N -1.464 114.264 115.700 0.047 0.000 2.709 35 S HA 0.806 5.276 4.470 0.000 0.000 0.302 35 S C -0.151 174.442 174.600 -0.011 0.000 1.127 35 S CA -1.226 57.033 58.200 0.098 0.000 0.905 35 S CB 2.209 65.494 63.200 0.143 0.000 1.151 35 S HN 0.455 nan 8.310 nan 0.000 0.510 36 I N 2.726 123.311 120.570 0.025 0.000 2.325 36 I HA 0.361 4.531 4.170 0.000 0.000 0.291 36 I C 0.547 176.683 176.117 0.032 0.000 1.019 36 I CA -0.162 61.135 61.300 -0.006 0.000 1.302 36 I CB 1.267 39.287 38.000 0.034 0.000 1.401 36 I HN 0.869 nan 8.210 nan 0.000 0.485 37 S N 2.195 117.897 115.700 0.002 0.000 2.766 37 S HA 0.317 4.787 4.470 0.000 0.000 0.307 37 S C 1.186 175.782 174.600 -0.006 0.000 1.121 37 S CA -0.067 58.137 58.200 0.007 0.000 0.980 37 S CB 1.458 64.659 63.200 0.001 0.000 1.159 37 S HN 0.719 nan 8.310 nan 0.000 0.546 38 T N -1.176 113.375 114.554 -0.005 0.000 2.822 38 T HA -0.186 4.165 4.350 0.000 0.000 0.270 38 T C 1.515 176.198 174.700 -0.028 0.000 1.064 38 T CA 1.623 63.715 62.100 -0.014 0.000 1.131 38 T CB -0.573 68.289 68.868 -0.011 0.000 0.858 38 T HN 0.694 nan 8.240 nan 0.000 0.483 39 K N 1.121 121.504 120.400 -0.028 0.000 1.984 39 K HA -0.153 4.168 4.320 0.000 0.000 0.209 39 K C 2.283 178.849 176.600 -0.056 0.000 1.046 39 K CA 1.710 57.975 56.287 -0.037 0.000 0.934 39 K CB -0.134 32.349 32.500 -0.029 0.000 0.717 39 K HN 0.295 nan 8.250 nan 0.000 0.438 40 E N 1.009 121.172 120.200 -0.062 0.000 2.110 40 E HA -0.174 4.176 4.350 0.000 0.000 0.193 40 E C 1.764 178.275 176.600 -0.148 0.000 0.988 40 E CA 0.848 57.192 56.400 -0.094 0.000 0.804 40 E CB -0.198 29.450 29.700 -0.086 0.000 0.745 40 E HN 0.230 nan 8.360 nan 0.000 0.458 41 L N 0.160 121.315 121.223 -0.113 0.000 2.056 41 L HA 0.023 4.363 4.340 0.000 0.000 0.207 41 L C 2.036 178.828 176.870 -0.131 0.000 1.078 41 L CA 2.184 56.947 54.840 -0.129 0.000 0.749 41 L CB -0.916 41.114 42.059 -0.048 0.000 0.901 41 L HN 0.169 nan 8.230 nan 0.000 0.433 42 G N -0.716 108.030 108.800 -0.090 0.000 2.421 42 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 42 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 42 G C 1.664 176.509 174.900 -0.091 0.000 1.171 42 G CA 0.803 45.858 45.100 -0.076 0.000 0.775 42 G HN 0.403 nan 8.290 nan 0.000 0.543 43 K N -0.043 120.297 120.400 -0.100 0.000 2.032 43 K HA -0.058 4.262 4.320 0.000 0.000 0.209 43 K C 2.593 179.112 176.600 -0.134 0.000 1.048 43 K CA 1.291 57.519 56.287 -0.098 0.000 0.927 43 K CB -0.429 32.018 32.500 -0.088 0.000 0.712 43 K HN 0.202 nan 8.250 nan 0.000 0.441 44 V N 1.660 121.435 119.914 -0.232 0.000 2.295 44 V HA -0.267 3.853 4.120 0.000 0.000 0.246 44 V C 2.288 178.261 176.094 -0.202 0.000 1.049 44 V CA 1.744 63.849 62.300 -0.326 0.000 1.024 44 V CB -0.382 30.984 31.823 -0.762 0.000 0.648 44 V HN 0.376 nan 8.190 nan 0.000 0.447 45 M N -1.072 118.428 119.600 -0.167 0.000 2.296 45 M HA -0.158 4.322 4.480 0.000 0.000 0.265 45 M C 2.375 178.636 176.300 -0.066 0.000 1.064 45 M CA 1.418 56.660 55.300 -0.097 0.000 1.109 45 M CB -0.369 32.185 32.600 -0.077 0.000 1.396 45 M HN 0.173 nan 8.290 nan 0.000 0.430 46 R N 0.502 120.961 120.500 -0.069 0.000 2.073 46 R HA 0.055 4.395 4.340 0.000 0.000 0.229 46 R C 1.899 178.177 176.300 -0.037 0.000 1.120 46 R CA 1.443 57.515 56.100 -0.046 0.000 0.967 46 R CB -0.333 29.940 30.300 -0.045 0.000 0.862 46 R HN 0.284 nan 8.270 nan 0.000 0.436 47 M N -0.104 119.469 119.600 -0.045 0.000 2.435 47 M HA -0.119 4.361 4.480 0.000 0.000 0.262 47 M C 0.521 176.813 176.300 -0.014 0.000 1.065 47 M CA 1.233 56.518 55.300 -0.026 0.000 1.076 47 M CB 0.063 32.648 32.600 -0.026 0.000 1.403 47 M HN 0.052 nan 8.290 nan 0.000 0.454 48 L N -0.620 120.591 121.223 -0.020 0.000 2.928 48 L HA 0.335 4.675 4.340 0.000 0.000 0.246 48 L C 1.101 177.967 176.870 -0.007 0.000 1.239 48 L CA -0.294 54.543 54.840 -0.006 0.000 1.035 48 L CB -0.428 41.629 42.059 -0.004 0.000 1.360 48 L HN 0.494 nan 8.230 nan 0.000 0.529 49 G N -0.466 108.329 108.800 -0.010 0.000 2.168 49 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 49 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 49 G C 0.351 175.245 174.900 -0.011 0.000 0.997 49 G CA 0.130 45.225 45.100 -0.008 0.000 0.708 49 G HN 0.382 nan 8.290 nan 0.000 0.520 50 Q N -0.720 119.070 119.800 -0.017 0.000 2.199 50 Q HA 0.562 4.903 4.340 0.000 0.000 0.232 50 Q C 0.142 176.130 176.000 -0.020 0.000 0.969 50 Q CA -0.611 55.181 55.803 -0.018 0.000 0.925 50 Q CB 0.751 29.475 28.738 -0.023 0.000 1.198 50 Q HN 0.279 nan 8.270 nan 0.000 0.494 51 N N 0.876 119.565 118.700 -0.018 0.000 2.672 51 N HA 0.209 4.949 4.740 0.000 0.000 0.295 51 N C -2.526 172.974 175.510 -0.018 0.000 1.924 51 N CA -0.688 52.352 53.050 -0.017 0.000 0.851 51 N CB 0.745 39.225 38.487 -0.013 0.000 1.281 51 N HN 0.289 nan 8.380 nan 0.000 0.494 52 P HA 0.117 nan 4.420 nan 0.000 0.275 52 P C 0.125 177.414 177.300 -0.019 0.000 1.227 52 P CA -0.093 62.995 63.100 -0.020 0.000 0.781 52 P CB 0.906 32.591 31.700 -0.025 0.000 0.906 53 T N 0.103 114.648 114.554 -0.015 0.000 2.816 53 T HA 0.255 4.605 4.350 0.000 0.000 0.282 53 T C -1.839 172.853 174.700 -0.013 0.000 0.993 53 T CA -1.628 60.464 62.100 -0.013 0.000 0.994 53 T CB 0.395 69.257 68.868 -0.010 0.000 1.025 53 T HN 0.112 nan 8.240 nan 0.000 0.529 54 P HA -0.015 nan 4.420 nan 0.000 0.217 54 P C 1.234 178.529 177.300 -0.009 0.000 1.150 54 P CA 0.870 63.964 63.100 -0.011 0.000 0.832 54 P CB 0.042 31.736 31.700 -0.009 0.000 0.787 55 E N -0.187 120.009 120.200 -0.008 0.000 2.110 55 E HA -0.181 4.169 4.350 0.000 0.000 0.193 55 E C 1.866 178.462 176.600 -0.008 0.000 0.988 55 E CA 1.193 57.589 56.400 -0.007 0.000 0.804 55 E CB -0.717 28.980 29.700 -0.006 0.000 0.745 55 E HN 0.440 nan 8.360 nan 0.000 0.458 56 E N 0.091 120.285 120.200 -0.010 0.000 2.072 56 E HA -0.087 4.263 4.350 0.000 0.000 0.190 56 E C 2.117 178.710 176.600 -0.013 0.000 0.982 56 E CA 0.585 56.978 56.400 -0.012 0.000 0.803 56 E CB -0.096 29.596 29.700 -0.013 0.000 0.755 56 E HN 0.217 nan 8.360 nan 0.000 0.453 57 L N 0.774 121.989 121.223 -0.013 0.000 1.994 57 L HA -0.228 4.112 4.340 0.000 0.000 0.208 57 L C 2.753 179.619 176.870 -0.006 0.000 1.071 57 L CA 1.136 55.969 54.840 -0.013 0.000 0.745 57 L CB -0.327 41.723 42.059 -0.016 0.000 0.892 57 L HN 0.103 nan 8.230 nan 0.000 0.431 58 Q N 0.357 120.154 119.800 -0.005 0.000 2.096 58 Q HA -0.277 4.063 4.340 0.000 0.000 0.204 58 Q C 1.993 177.992 176.000 -0.001 0.000 0.982 58 Q CA 2.058 57.861 55.803 -0.001 0.000 0.850 58 Q CB -0.131 28.607 28.738 -0.001 0.000 0.901 58 Q HN 0.456 nan 8.270 nan 0.000 0.422 59 E N -0.654 119.543 120.200 -0.005 0.000 2.023 59 E HA -0.248 4.102 4.350 0.000 0.000 0.196 59 E C 1.925 178.518 176.600 -0.011 0.000 1.003 59 E CA 1.607 58.002 56.400 -0.008 0.000 0.809 59 E CB -0.213 29.481 29.700 -0.010 0.000 0.755 59 E HN 0.438 nan 8.360 nan 0.000 0.449 60 M N 0.414 120.006 119.600 -0.013 0.000 2.108 60 M HA -0.238 4.243 4.480 0.000 0.000 0.257 60 M C 2.256 178.552 176.300 -0.006 0.000 1.071 60 M CA 1.318 56.608 55.300 -0.017 0.000 1.093 60 M CB -0.304 32.288 32.600 -0.014 0.000 1.345 60 M HN 0.276 nan 8.290 nan 0.000 0.403 61 I N 0.312 120.887 120.570 0.008 0.000 2.142 61 I HA -0.280 3.890 4.170 0.000 0.000 0.240 61 I C 1.920 178.045 176.117 0.014 0.000 1.078 61 I CA 1.701 63.016 61.300 0.024 0.000 1.343 61 I CB -1.554 36.462 38.000 0.027 0.000 1.046 61 I HN 0.267 nan 8.210 nan 0.000 0.405 62 D N 1.064 121.468 120.400 0.006 0.000 2.106 62 D HA -0.208 4.433 4.640 0.000 0.000 0.191 62 D C 2.070 178.368 176.300 -0.004 0.000 0.997 62 D CA 1.204 55.206 54.000 0.004 0.000 0.834 62 D CB -0.349 40.452 40.800 0.002 0.000 0.956 62 D HN 0.417 nan 8.370 nan 0.000 0.448 63 E N -0.241 119.949 120.200 -0.016 0.000 2.208 63 E HA -0.181 4.169 4.350 0.000 0.000 0.202 63 E C 1.781 178.358 176.600 -0.039 0.000 1.014 63 E CA 1.420 57.802 56.400 -0.031 0.000 0.819 63 E CB 0.074 29.740 29.700 -0.057 0.000 0.735 63 E HN 0.351 nan 8.360 nan 0.000 0.469 64 V N -2.151 117.743 119.914 -0.034 0.000 3.380 64 V HA 0.166 4.287 4.120 0.000 0.000 0.307 64 V C 0.064 176.155 176.094 -0.005 0.000 1.434 64 V CA -0.399 61.880 62.300 -0.035 0.000 1.075 64 V CB 0.553 32.340 31.823 -0.059 0.000 0.954 64 V HN -0.116 nan 8.190 nan 0.000 0.444 65 D N 1.809 122.213 120.400 0.007 0.000 2.359 65 D HA 0.174 4.814 4.640 0.000 0.000 0.250 65 D C 1.156 177.465 176.300 0.014 0.000 1.264 65 D CA 0.278 54.289 54.000 0.019 0.000 0.911 65 D CB 1.148 41.961 40.800 0.022 0.000 1.056 65 D HN 0.302 nan 8.370 nan 0.000 0.499 66 E N 1.929 122.138 120.200 0.015 0.000 2.140 66 E HA -0.076 4.275 4.350 0.000 0.000 0.191 66 E C 0.390 176.999 176.600 0.015 0.000 0.973 66 E CA 0.647 57.055 56.400 0.013 0.000 0.829 66 E CB 0.253 29.959 29.700 0.009 0.000 0.781 66 E HN 0.612 nan 8.360 nan 0.000 0.466 67 D N -0.607 119.804 120.400 0.019 0.000 2.722 67 D HA 0.123 4.763 4.640 0.000 0.000 0.239 67 D C 0.776 177.088 176.300 0.020 0.000 1.249 67 D CA -0.105 53.907 54.000 0.019 0.000 0.830 67 D CB -0.453 40.360 40.800 0.022 0.000 1.025 67 D HN 0.050 nan 8.370 nan 0.000 0.486 68 G N 1.090 109.901 108.800 0.018 0.000 2.441 68 G HA2 -0.352 3.608 3.960 0.000 0.000 0.298 68 G HA3 -0.352 3.608 3.960 0.000 0.000 0.298 68 G C 0.978 175.890 174.900 0.020 0.000 0.949 68 G CA 0.985 46.095 45.100 0.017 0.000 1.072 68 G HN 0.597 nan 8.290 nan 0.000 0.512 69 S N -1.604 114.112 115.700 0.026 0.000 2.486 69 S HA 0.393 4.864 4.470 0.000 0.000 0.220 69 S C 2.265 176.883 174.600 0.029 0.000 1.011 69 S CA 1.127 59.344 58.200 0.029 0.000 0.921 69 S CB 0.310 63.533 63.200 0.039 0.000 0.785 69 S HN 2.242 nan 8.310 nan 0.000 0.517 70 G N 1.342 110.159 108.800 0.028 0.000 2.212 70 G HA2 -0.269 3.691 3.960 0.000 0.000 0.266 70 G HA3 -0.269 3.691 3.960 0.000 0.000 0.266 70 G C 0.289 175.210 174.900 0.034 0.000 0.978 70 G CA 0.736 45.852 45.100 0.026 0.000 0.632 70 G HN 1.374 nan 8.290 nan 0.000 0.537 71 T N -2.350 112.232 114.554 0.046 0.000 2.908 71 T HA 0.705 5.055 4.350 0.000 0.000 0.290 71 T C -0.412 174.344 174.700 0.094 0.000 1.034 71 T CA -0.380 61.758 62.100 0.063 0.000 1.010 71 T CB 2.786 71.691 68.868 0.062 0.000 1.068 71 T HN 0.770 nan 8.240 nan 0.000 0.481 72 V N 3.777 123.771 119.914 0.134 0.000 2.350 72 V HA 0.375 4.495 4.120 0.000 0.000 0.276 72 V C 0.028 176.307 176.094 0.308 0.000 1.028 72 V CA -0.727 61.692 62.300 0.199 0.000 0.860 72 V CB 0.553 32.526 31.823 0.249 0.000 0.990 72 V HN 1.095 nan 8.190 nan 0.000 0.453 73 D N 3.150 123.697 120.400 0.245 0.000 2.432 73 D HA 0.119 4.760 4.640 0.000 0.000 0.258 73 D C 0.994 177.346 176.300 0.086 0.000 1.146 73 D CA -0.801 53.358 54.000 0.264 0.000 1.015 73 D CB 0.639 41.522 40.800 0.139 0.000 1.107 73 D HN 0.233 nan 8.370 nan 0.000 0.529 74 F N 0.460 120.057 119.950 -0.587 0.000 2.154 74 F HA -0.197 4.330 4.527 0.000 0.000 0.301 74 F C 1.543 177.197 175.800 -0.244 0.000 1.087 74 F CA 1.762 59.196 58.000 -0.944 0.000 1.274 74 F CB -0.225 38.141 39.000 -1.057 0.000 1.009 74 F HN 0.249 nan 8.300 nan 0.000 0.485 75 D N 0.212 120.463 120.400 -0.248 0.000 2.097 75 D HA -0.190 4.450 4.640 0.000 0.000 0.195 75 D C 2.072 178.252 176.300 -0.199 0.000 0.989 75 D CA 1.787 55.643 54.000 -0.240 0.000 0.827 75 D CB -0.511 40.239 40.800 -0.083 0.000 0.966 75 D HN 0.497 nan 8.370 nan 0.000 0.456 76 E N -0.064 120.086 120.200 -0.082 0.000 2.150 76 E HA -0.136 4.214 4.350 0.000 0.000 0.193 76 E C 1.898 178.476 176.600 -0.037 0.000 0.985 76 E CA 0.186 56.563 56.400 -0.038 0.000 0.814 76 E CB -0.206 29.513 29.700 0.032 0.000 0.752 76 E HN 0.183 nan 8.360 nan 0.000 0.466 77 F N 1.674 121.516 119.950 -0.181 0.000 2.161 77 F HA -0.190 4.337 4.527 0.000 0.000 0.300 77 F C 1.789 177.400 175.800 -0.316 0.000 1.089 77 F CA 1.260 59.174 58.000 -0.144 0.000 1.282 77 F CB -0.136 38.851 39.000 -0.021 0.000 1.010 77 F HN -0.074 nan 8.300 nan 0.000 0.485 78 L N -0.826 120.097 121.223 -0.499 0.000 2.017 78 L HA -0.233 4.107 4.340 0.000 0.000 0.208 78 L C 2.381 178.984 176.870 -0.445 0.000 1.073 78 L CA 1.209 55.699 54.840 -0.583 0.000 0.745 78 L CB -0.944 40.836 42.059 -0.466 0.000 0.894 78 L HN -0.034 nan 8.230 nan 0.000 0.432 79 V N -0.406 119.329 119.914 -0.297 0.000 2.469 79 V HA -0.356 3.764 4.120 0.000 0.000 0.251 79 V C 2.385 178.292 176.094 -0.311 0.000 1.064 79 V CA 2.000 64.163 62.300 -0.229 0.000 1.066 79 V CB -0.488 31.247 31.823 -0.146 0.000 0.667 79 V HN 0.476 nan 8.190 nan 0.000 0.461 80 M N -1.084 118.312 119.600 -0.339 0.000 2.229 80 M HA -0.159 4.321 4.480 0.000 0.000 0.264 80 M C 2.103 178.142 176.300 -0.435 0.000 1.063 80 M CA 1.715 56.811 55.300 -0.340 0.000 1.114 80 M CB -0.025 32.420 32.600 -0.258 0.000 1.387 80 M HN 0.208 nan 8.290 nan 0.000 0.420 81 M N -0.924 118.298 119.600 -0.629 0.000 2.193 81 M HA -0.066 4.414 4.480 0.000 0.000 0.265 81 M C 2.129 178.198 176.300 -0.384 0.000 1.071 81 M CA 1.150 56.054 55.300 -0.660 0.000 1.140 81 M CB -1.181 30.669 32.600 -1.250 0.000 1.369 81 M HN 0.164 nan 8.290 nan 0.000 0.423 82 V N 0.016 119.735 119.914 -0.324 0.000 2.307 82 V HA -0.180 3.940 4.120 0.000 0.000 0.245 82 V C 2.403 178.406 176.094 -0.152 0.000 1.045 82 V CA 1.436 63.643 62.300 -0.154 0.000 1.024 82 V CB -0.734 31.042 31.823 -0.077 0.000 0.651 82 V HN 0.444 nan 8.190 nan 0.000 0.449 83 R N 0.057 120.354 120.500 -0.339 0.000 2.397 83 R HA -0.161 4.180 4.340 0.000 0.000 0.213 83 R C 2.429 178.548 176.300 -0.302 0.000 1.102 83 R CA 0.945 56.681 56.100 -0.607 0.000 1.040 83 R CB -0.356 29.497 30.300 -0.744 0.000 0.844 83 R HN 0.548 nan 8.270 nan 0.000 0.478 84 S N 1.028 116.614 115.700 -0.190 0.000 2.401 84 S HA -0.258 4.213 4.470 0.000 0.000 0.236 84 S C 1.101 175.670 174.600 -0.053 0.000 1.058 84 S CA 1.768 59.902 58.200 -0.111 0.000 1.151 84 S CB -0.275 62.879 63.200 -0.077 0.000 1.049 84 S HN 0.453 nan 8.310 nan 0.000 0.432 85 M N 0.000 119.597 119.600 -0.005 0.000 2.572 85 M HA 0.000 4.480 4.480 0.000 0.000 0.227 85 M CA 0.000 55.319 55.300 0.032 0.000 0.988 85 M CB 0.000 32.636 32.600 0.061 0.000 1.302 85 M HN 0.000 nan 8.290 nan 0.000 0.411