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 1dco_1_C DATA FIRST_RESID 6 DATA SEQUENCE HRLSAEERDQ LLPNLRAVGW NELEGRDAIF KQFHFKDFNR AFGFMTRVAL DATA SEQUENCE QAEKLDHHPE WFNVYNKVHI TLSTHECAGL SERDINLASF IEQVAVSMT 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.312 175.328 -0.026 0.000 0.993 6 H CA 0.000 56.032 56.048 -0.026 0.000 1.023 6 H CB 0.000 29.742 29.762 -0.034 0.000 1.292 7 R N 2.522 122.949 120.500 -0.122 0.000 2.485 7 R HA 0.098 4.438 4.340 -0.001 0.000 0.304 7 R C 0.091 176.379 176.300 -0.020 0.000 0.934 7 R CA 0.127 56.182 56.100 -0.075 0.000 1.102 7 R CB -0.336 29.911 30.300 -0.088 0.000 0.906 7 R HN 0.375 nan 8.270 nan 0.000 0.407 8 L N 3.899 125.117 121.223 -0.008 0.000 2.573 8 L HA -0.091 4.249 4.340 -0.001 0.000 0.290 8 L C 1.126 177.994 176.870 -0.003 0.000 1.247 8 L CA 0.372 55.211 54.840 -0.001 0.000 0.876 8 L CB 0.322 42.379 42.059 -0.004 0.000 1.123 8 L HN 0.817 nan 8.230 nan 0.000 0.505 9 S N 1.824 117.525 115.700 0.001 0.000 2.686 9 S HA 0.438 4.907 4.470 -0.001 0.000 0.270 9 S C 0.923 175.524 174.600 0.001 0.000 1.194 9 S CA -0.244 57.956 58.200 -0.000 0.000 0.990 9 S CB 1.515 64.716 63.200 0.002 0.000 1.029 9 S HN 0.661 nan 8.310 nan 0.000 0.560 10 A N 0.033 122.854 122.820 0.002 0.000 2.066 10 A HA 0.043 4.363 4.320 -0.001 0.000 0.218 10 A C 1.958 179.545 177.584 0.004 0.000 1.157 10 A CA 1.008 53.047 52.037 0.004 0.000 0.670 10 A CB -0.912 18.091 19.000 0.004 0.000 0.804 10 A HN 0.916 nan 8.150 nan 0.000 0.453 11 E N 0.312 120.514 120.200 0.003 0.000 2.072 11 E HA -0.195 4.155 4.350 -0.001 0.000 0.191 11 E C 1.823 178.424 176.600 0.003 0.000 0.985 11 E CA 1.362 57.764 56.400 0.003 0.000 0.801 11 E CB -0.232 29.469 29.700 0.002 0.000 0.750 11 E HN 0.755 nan 8.360 nan 0.000 0.452 12 E N 1.115 121.316 120.200 0.002 0.000 2.047 12 E HA -0.134 4.216 4.350 -0.001 0.000 0.191 12 E C 2.195 178.795 176.600 -0.000 0.000 0.987 12 E CA 0.585 56.984 56.400 -0.000 0.000 0.799 12 E CB -0.138 29.561 29.700 -0.001 0.000 0.752 12 E HN 0.136 nan 8.360 nan 0.000 0.449 13 R N 0.782 121.284 120.500 0.002 0.000 2.117 13 R HA -0.192 4.147 4.340 -0.001 0.000 0.243 13 R C 1.769 178.075 176.300 0.009 0.000 1.143 13 R CA 1.707 57.811 56.100 0.006 0.000 0.968 13 R CB -0.282 30.024 30.300 0.010 0.000 0.863 13 R HN 0.205 nan 8.270 nan 0.000 0.444 14 D N -0.131 120.275 120.400 0.009 0.000 2.234 14 D HA -0.088 4.551 4.640 -0.001 0.000 0.205 14 D C 1.853 178.159 176.300 0.009 0.000 0.962 14 D CA 0.821 54.828 54.000 0.011 0.000 0.855 14 D CB 0.340 41.146 40.800 0.010 0.000 0.951 14 D HN 0.251 nan 8.370 nan 0.000 0.500 15 Q N -0.453 119.351 119.800 0.005 0.000 2.008 15 Q HA 0.018 4.357 4.340 -0.001 0.000 0.196 15 Q C 2.296 178.298 176.000 0.003 0.000 0.973 15 Q CA 0.802 56.607 55.803 0.004 0.000 0.826 15 Q CB -0.011 28.728 28.738 0.000 0.000 0.894 15 Q HN 0.323 nan 8.270 nan 0.000 0.439 16 L N 0.239 121.460 121.223 -0.003 0.000 2.179 16 L HA -0.071 4.269 4.340 -0.001 0.000 0.208 16 L C 2.311 179.178 176.870 -0.004 0.000 1.096 16 L CA 0.576 55.410 54.840 -0.010 0.000 0.779 16 L CB -0.542 41.502 42.059 -0.024 0.000 0.922 16 L HN 0.186 nan 8.230 nan 0.000 0.443 17 L N 0.211 121.437 121.223 0.005 0.000 2.017 17 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 17 L C 0.035 176.930 176.870 0.041 0.000 1.073 17 L CA 1.510 56.362 54.840 0.021 0.000 0.745 17 L CB -1.837 40.241 42.059 0.031 0.000 0.894 17 L HN 0.217 nan 8.230 nan 0.000 0.432 18 P HA -0.221 nan 4.420 nan 0.000 0.216 18 P C 0.900 178.235 177.300 0.058 0.000 1.167 18 P CA 1.828 64.954 63.100 0.045 0.000 0.914 18 P CB -0.406 31.313 31.700 0.032 0.000 0.793 19 N N 0.090 118.820 118.700 0.051 0.000 2.061 19 N HA -0.160 4.580 4.740 -0.001 0.000 0.193 19 N C 1.907 177.481 175.510 0.107 0.000 1.030 19 N CA 1.357 54.445 53.050 0.064 0.000 0.856 19 N CB -1.052 37.464 38.487 0.048 0.000 1.023 19 N HN 0.245 nan 8.380 nan 0.000 0.424 20 L N 0.512 121.803 121.223 0.114 0.000 2.093 20 L HA -0.053 4.286 4.340 -0.001 0.000 0.208 20 L C 2.768 179.821 176.870 0.305 0.000 1.085 20 L CA 0.839 55.814 54.840 0.225 0.000 0.755 20 L CB -0.341 41.736 42.059 0.032 0.000 0.904 20 L HN 0.060 nan 8.230 nan 0.000 0.435 21 R N 0.294 120.904 120.500 0.183 0.000 2.073 21 R HA -0.130 4.210 4.340 -0.001 0.000 0.234 21 R C 2.475 178.841 176.300 0.111 0.000 1.134 21 R CA 1.574 57.766 56.100 0.153 0.000 0.952 21 R CB -0.513 29.848 30.300 0.101 0.000 0.850 21 R HN 0.356 nan 8.270 nan 0.000 0.433 22 A N -0.105 122.770 122.820 0.091 0.000 1.908 22 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 22 A C 2.204 179.815 177.584 0.046 0.000 1.181 22 A CA 1.762 53.833 52.037 0.058 0.000 0.627 22 A CB -0.572 18.459 19.000 0.051 0.000 0.818 22 A HN 0.182 nan 8.150 nan 0.000 0.445 23 V N -1.467 118.498 119.914 0.084 0.000 2.626 23 V HA 0.158 4.278 4.120 -0.001 0.000 0.252 23 V C 1.944 178.000 176.094 -0.064 0.000 1.067 23 V CA 1.667 64.000 62.300 0.055 0.000 1.081 23 V CB -0.562 31.366 31.823 0.175 0.000 0.686 23 V HN 1.069 nan 8.190 nan 0.000 0.468 24 G N -2.610 106.154 108.800 -0.060 0.000 2.425 24 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.177 24 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.177 24 G C -0.225 174.539 174.900 -0.227 0.000 0.999 24 G CA -0.576 44.401 45.100 -0.205 0.000 0.723 24 G HN 0.363 nan 8.290 nan 0.000 0.491 25 W N 1.107 122.391 121.300 -0.026 0.000 2.150 25 W HA 0.646 5.306 4.660 -0.000 0.000 0.341 25 W C 0.765 177.318 176.519 0.055 0.000 1.276 25 W CA 0.244 57.606 57.345 0.027 0.000 1.238 25 W CB 0.551 30.047 29.460 0.061 0.000 1.128 25 W HN 0.103 nan 8.180 nan 0.000 0.581 26 N N 1.112 120.030 118.700 0.364 0.000 2.666 26 N HA 0.004 4.744 4.740 -0.001 0.000 0.260 26 N C -1.518 174.146 175.510 0.258 0.000 1.077 26 N CA -0.662 52.535 53.050 0.246 0.000 1.026 26 N CB 1.155 39.749 38.487 0.178 0.000 1.653 26 N HN 0.471 nan 8.380 nan 0.000 0.533 27 E N 1.932 122.241 120.200 0.183 0.000 2.481 27 E HA 0.057 4.407 4.350 -0.001 0.000 0.263 27 E C -0.011 176.662 176.600 0.122 0.000 0.992 27 E CA 0.359 56.847 56.400 0.147 0.000 0.938 27 E CB 0.852 30.610 29.700 0.096 0.000 0.933 27 E HN 0.293 nan 8.360 nan 0.000 0.453 28 L N 2.800 124.087 121.223 0.107 0.000 2.395 28 L HA 0.067 4.407 4.340 -0.001 0.000 0.269 28 L C 1.505 178.389 176.870 0.025 0.000 1.133 28 L CA 0.311 55.180 54.840 0.049 0.000 0.812 28 L CB 1.232 43.316 42.059 0.040 0.000 1.125 28 L HN 0.792 nan 8.230 nan 0.000 0.452 29 E N 1.986 122.184 120.200 -0.003 0.000 2.046 29 E HA -0.095 4.255 4.350 -0.001 0.000 0.190 29 E C 1.592 178.189 176.600 -0.004 0.000 0.982 29 E CA 1.136 57.534 56.400 -0.003 0.000 0.800 29 E CB 0.057 29.750 29.700 -0.012 0.000 0.756 29 E HN 0.907 nan 8.360 nan 0.000 0.449 30 G N 0.734 109.526 108.800 -0.013 0.000 3.026 30 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.208 30 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.208 30 G C 0.181 175.082 174.900 0.001 0.000 1.169 30 G CA 0.112 45.207 45.100 -0.008 0.000 0.788 30 G HN 0.235 nan 8.290 nan 0.000 0.533 31 R N -1.389 119.116 120.500 0.010 0.000 2.741 31 R HA 0.251 4.591 4.340 -0.001 0.000 0.276 31 R C -2.180 174.138 176.300 0.031 0.000 1.028 31 R CA -0.898 55.213 56.100 0.018 0.000 0.865 31 R CB 0.254 30.567 30.300 0.022 0.000 1.268 31 R HN -0.114 nan 8.270 nan 0.000 0.475 32 D N 0.651 121.068 120.400 0.028 0.000 2.517 32 D HA 0.554 5.193 4.640 -0.001 0.000 0.220 32 D C -1.143 175.191 176.300 0.057 0.000 1.158 32 D CA 0.329 54.349 54.000 0.034 0.000 0.992 32 D CB 0.528 41.335 40.800 0.012 0.000 1.058 32 D HN 0.765 nan 8.370 nan 0.000 0.516 33 A N 2.520 125.393 122.820 0.088 0.000 2.601 33 A HA 0.608 4.928 4.320 -0.001 0.000 0.291 33 A C -0.896 176.799 177.584 0.186 0.000 1.075 33 A CA -0.897 51.218 52.037 0.130 0.000 0.671 33 A CB 0.800 19.889 19.000 0.149 0.000 1.277 33 A HN 0.409 nan 8.150 nan 0.000 0.417 34 I N -1.861 118.856 120.570 0.245 0.000 2.525 34 I HA 0.909 5.079 4.170 -0.001 0.000 0.301 34 I C -1.011 175.470 176.117 0.607 0.000 0.992 34 I CA -0.618 60.909 61.300 0.378 0.000 1.162 34 I CB 1.675 39.863 38.000 0.313 0.000 1.332 34 I HN 0.565 nan 8.210 nan 0.000 0.458 35 F N 4.508 124.723 119.950 0.442 0.000 2.577 35 F HA 0.749 5.276 4.527 -0.001 0.000 0.318 35 F C -0.758 175.158 175.800 0.194 0.000 1.065 35 F CA -0.899 57.312 58.000 0.352 0.000 0.929 35 F CB 1.894 41.008 39.000 0.191 0.000 1.237 35 F HN 0.690 nan 8.300 nan 0.000 0.468 36 K N 3.805 123.693 120.400 -0.853 0.000 2.577 36 K HA 0.236 4.555 4.320 -0.001 0.000 0.267 36 K C -2.059 173.967 176.600 -0.956 0.000 0.979 36 K CA -0.619 55.028 56.287 -1.067 0.000 0.942 36 K CB 1.116 32.466 32.500 -1.917 0.000 1.343 36 K HN 0.698 nan 8.250 nan 0.000 0.436 37 Q N 4.212 123.550 119.800 -0.769 0.000 2.290 37 Q HA 0.470 4.810 4.340 -0.001 0.000 0.259 37 Q C -1.655 174.062 176.000 -0.471 0.000 0.941 37 Q CA -0.141 55.444 55.803 -0.363 0.000 0.912 37 Q CB 0.693 29.502 28.738 0.118 0.000 1.244 37 Q HN 0.313 nan 8.270 nan 0.000 0.441 38 F N 2.309 122.040 119.950 -0.364 0.000 2.450 38 F HA 0.456 4.983 4.527 -0.000 0.000 0.332 38 F C 0.151 175.647 175.800 -0.507 0.000 1.093 38 F CA -0.685 57.012 58.000 -0.505 0.000 1.003 38 F CB 1.675 40.293 39.000 -0.636 0.000 1.151 38 F HN 0.668 nan 8.300 nan 0.000 0.474 39 H N 3.408 122.095 119.070 -0.638 0.000 2.667 39 H HA 0.529 5.085 4.556 -0.000 0.000 0.353 39 H C -1.854 173.010 175.328 -0.774 0.000 1.072 39 H CA -0.792 54.962 56.048 -0.489 0.000 1.214 39 H CB 1.311 30.922 29.762 -0.252 0.000 1.600 39 H HN 0.469 nan 8.280 nan 0.000 0.527 40 F N 2.371 121.960 119.950 -0.602 0.000 2.640 40 F HA 0.275 4.801 4.527 -0.001 0.000 0.324 40 F C 1.445 176.972 175.800 -0.455 0.000 1.077 40 F CA -1.181 56.588 58.000 -0.386 0.000 0.965 40 F CB 0.496 39.308 39.000 -0.314 0.000 1.351 40 F HN 0.347 nan 8.300 nan 0.000 0.487 41 K N 0.475 120.880 120.400 0.008 0.000 2.032 41 K HA -0.097 4.223 4.320 -0.001 0.000 0.209 41 K C -0.325 176.226 176.600 -0.082 0.000 1.048 41 K CA 2.216 58.500 56.287 -0.004 0.000 0.927 41 K CB -0.376 32.147 32.500 0.038 0.000 0.712 41 K HN 0.870 nan 8.250 nan 0.000 0.441 42 D N -4.011 116.280 120.400 -0.182 0.000 2.759 42 D HA 0.061 4.701 4.640 -0.001 0.000 0.321 42 D C 0.494 176.493 176.300 -0.502 0.000 1.267 42 D CA -0.670 53.101 54.000 -0.382 0.000 0.933 42 D CB -0.542 40.221 40.800 -0.062 0.000 1.431 42 D HN -0.102 nan 8.370 nan 0.000 0.504 43 F N 0.685 120.188 119.950 -0.745 0.000 2.146 43 F HA -0.015 4.512 4.527 -0.000 0.000 0.298 43 F C 1.815 177.488 175.800 -0.212 0.000 1.096 43 F CA 1.570 59.307 58.000 -0.437 0.000 1.275 43 F CB -0.500 38.427 39.000 -0.122 0.000 1.008 43 F HN 0.427 nan 8.300 nan 0.000 0.480 44 N N 0.760 119.307 118.700 -0.254 0.000 2.069 44 N HA -0.280 4.459 4.740 -0.001 0.000 0.196 44 N C 2.164 177.464 175.510 -0.350 0.000 1.024 44 N CA 1.931 54.792 53.050 -0.314 0.000 0.869 44 N CB -0.239 38.168 38.487 -0.134 0.000 1.035 44 N HN 0.365 nan 8.380 nan 0.000 0.434 45 R N 0.179 120.483 120.500 -0.326 0.000 2.066 45 R HA -0.014 4.326 4.340 -0.001 0.000 0.232 45 R C 2.370 178.254 176.300 -0.693 0.000 1.131 45 R CA 1.316 57.184 56.100 -0.385 0.000 0.955 45 R CB -0.312 29.829 30.300 -0.265 0.000 0.851 45 R HN 0.247 nan 8.270 nan 0.000 0.432 46 A N 0.481 122.825 122.820 -0.793 0.000 1.858 46 A HA -0.213 4.107 4.320 -0.001 0.000 0.216 46 A C 1.986 179.241 177.584 -0.549 0.000 1.190 46 A CA 1.299 52.797 52.037 -0.897 0.000 0.617 46 A CB -0.784 17.950 19.000 -0.444 0.000 0.827 46 A HN 0.363 nan 8.150 nan 0.000 0.443 47 F N 1.052 120.579 119.950 -0.706 0.000 2.171 47 F HA -0.028 4.498 4.527 -0.001 0.000 0.300 47 F C 2.398 177.938 175.800 -0.433 0.000 1.090 47 F CA 1.288 58.898 58.000 -0.650 0.000 1.293 47 F CB -0.624 37.728 39.000 -1.080 0.000 1.013 47 F HN 0.228 nan 8.300 nan 0.000 0.486 48 G N -0.299 108.280 108.800 -0.369 0.000 2.440 48 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.218 48 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.218 48 G C 1.644 176.382 174.900 -0.269 0.000 1.154 48 G CA 0.954 45.895 45.100 -0.266 0.000 0.767 48 G HN 0.475 nan 8.290 nan 0.000 0.552 49 F N 1.039 120.693 119.950 -0.493 0.000 2.134 49 F HA 0.061 4.588 4.527 -0.000 0.000 0.299 49 F C 2.625 178.223 175.800 -0.336 0.000 1.097 49 F CA 1.558 59.312 58.000 -0.410 0.000 1.264 49 F CB -0.209 38.482 39.000 -0.516 0.000 1.001 49 F HN 0.096 nan 8.300 nan 0.000 0.479 50 M N 0.222 119.474 119.600 -0.580 0.000 2.080 50 M HA -0.215 4.264 4.480 -0.001 0.000 0.260 50 M C 2.057 178.078 176.300 -0.464 0.000 1.068 50 M CA 2.396 57.274 55.300 -0.703 0.000 1.109 50 M CB -0.808 31.146 32.600 -1.077 0.000 1.342 50 M HN 0.143 nan 8.290 nan 0.000 0.405 51 T N 0.315 114.514 114.554 -0.592 0.000 2.720 51 T HA -0.159 4.191 4.350 -0.001 0.000 0.268 51 T C 1.720 176.325 174.700 -0.158 0.000 1.037 51 T CA 1.430 63.328 62.100 -0.337 0.000 1.144 51 T CB -0.328 68.367 68.868 -0.289 0.000 0.864 51 T HN 0.433 nan 8.240 nan 0.000 0.444 52 R N 0.783 121.187 120.500 -0.161 0.000 2.090 52 R HA 0.051 4.391 4.340 -0.001 0.000 0.228 52 R C 2.751 179.103 176.300 0.086 0.000 1.110 52 R CA 1.151 57.236 56.100 -0.024 0.000 0.973 52 R CB -0.792 29.503 30.300 -0.009 0.000 0.869 52 R HN 0.427 nan 8.270 nan 0.000 0.440 53 V N 0.017 119.922 119.914 -0.015 0.000 2.548 53 V HA 0.000 4.120 4.120 -0.001 0.000 0.249 53 V C 2.225 178.273 176.094 -0.076 0.000 1.055 53 V CA 1.682 64.016 62.300 0.057 0.000 1.065 53 V CB -0.405 31.396 31.823 -0.035 0.000 0.681 53 V HN 0.252 nan 8.190 nan 0.000 0.462 54 A N 0.441 123.273 122.820 0.020 0.000 1.940 54 A HA -0.114 4.206 4.320 -0.001 0.000 0.219 54 A C 2.227 179.784 177.584 -0.045 0.000 1.176 54 A CA 2.355 54.413 52.037 0.035 0.000 0.631 54 A CB -0.679 18.390 19.000 0.115 0.000 0.814 54 A HN 0.630 nan 8.150 nan 0.000 0.446 55 L N -1.660 119.530 121.223 -0.055 0.000 2.072 55 L HA -0.154 4.185 4.340 -0.001 0.000 0.205 55 L C 2.817 179.599 176.870 -0.146 0.000 1.079 55 L CA 1.473 56.274 54.840 -0.064 0.000 0.752 55 L CB -0.307 41.738 42.059 -0.025 0.000 0.906 55 L HN 0.418 nan 8.230 nan 0.000 0.436 56 Q N 0.090 119.741 119.800 -0.248 0.000 2.046 56 Q HA -0.128 4.211 4.340 -0.001 0.000 0.200 56 Q C 2.223 177.961 176.000 -0.437 0.000 0.975 56 Q CA 1.956 57.465 55.803 -0.491 0.000 0.836 56 Q CB -0.283 27.700 28.738 -1.258 0.000 0.896 56 Q HN 0.416 nan 8.270 nan 0.000 0.428 57 A N 0.589 123.169 122.820 -0.401 0.000 1.917 57 A HA -0.223 4.096 4.320 -0.001 0.000 0.219 57 A C 2.004 179.306 177.584 -0.470 0.000 1.182 57 A CA 1.818 53.584 52.037 -0.451 0.000 0.633 57 A CB -0.606 18.118 19.000 -0.460 0.000 0.819 57 A HN 0.426 nan 8.150 nan 0.000 0.448 58 E N -0.626 119.410 120.200 -0.273 0.000 2.107 58 E HA -0.148 4.201 4.350 -0.001 0.000 0.191 58 E C 2.025 178.544 176.600 -0.135 0.000 0.982 58 E CA 1.130 57.446 56.400 -0.139 0.000 0.809 58 E CB -0.176 29.514 29.700 -0.017 0.000 0.756 58 E HN 0.701 nan 8.360 nan 0.000 0.459 59 K N 0.914 121.219 120.400 -0.160 0.000 2.063 59 K HA -0.109 4.211 4.320 -0.001 0.000 0.208 59 K C 1.972 178.492 176.600 -0.134 0.000 1.048 59 K CA 1.051 57.259 56.287 -0.132 0.000 0.928 59 K CB -0.027 32.387 32.500 -0.144 0.000 0.713 59 K HN 0.054 nan 8.250 nan 0.000 0.442 60 L N 0.060 121.172 121.223 -0.184 0.000 2.591 60 L HA 0.043 4.383 4.340 -0.001 0.000 0.228 60 L C 0.270 177.066 176.870 -0.123 0.000 1.133 60 L CA -0.023 54.725 54.840 -0.154 0.000 0.880 60 L CB -0.076 41.873 42.059 -0.185 0.000 1.033 60 L HN 0.307 nan 8.230 nan 0.000 0.450 61 D N 0.765 121.069 120.400 -0.160 0.000 2.837 61 D HA -0.275 4.365 4.640 -0.001 0.000 0.230 61 D C -0.084 176.142 176.300 -0.124 0.000 1.152 61 D CA 0.933 54.868 54.000 -0.108 0.000 0.736 61 D CB -1.056 39.747 40.800 0.005 0.000 1.084 61 D HN 0.536 nan 8.370 nan 0.000 0.429 62 H N -0.397 118.417 119.070 -0.425 0.000 2.800 62 H HA 0.477 5.033 4.556 -0.001 0.000 0.322 62 H C -0.671 174.332 175.328 -0.542 0.000 0.979 62 H CA -0.561 55.290 56.048 -0.328 0.000 1.277 62 H CB 0.630 30.274 29.762 -0.196 0.000 1.484 62 H HN 0.088 nan 8.280 nan 0.000 0.512 63 H N 4.552 123.311 119.070 -0.519 0.000 2.499 63 H HA 0.410 4.965 4.556 -0.001 0.000 0.340 63 H C -2.175 172.846 175.328 -0.511 0.000 1.148 63 H CA -1.845 53.927 56.048 -0.459 0.000 1.215 63 H CB 1.106 30.669 29.762 -0.332 0.000 1.529 63 H HN 0.548 nan 8.280 nan 0.000 0.510 64 P HA 0.262 nan 4.420 nan 0.000 0.287 64 P C -0.983 176.105 177.300 -0.352 0.000 1.290 64 P CA -0.990 61.869 63.100 -0.401 0.000 0.889 64 P CB 1.738 33.076 31.700 -0.605 0.000 1.190 65 E N 1.179 121.348 120.200 -0.053 0.000 2.134 65 E HA 0.434 4.784 4.350 -0.001 0.000 0.278 65 E C -0.853 175.965 176.600 0.364 0.000 0.959 65 E CA -0.444 56.032 56.400 0.126 0.000 0.783 65 E CB 0.797 30.614 29.700 0.195 0.000 1.095 65 E HN 0.424 nan 8.360 nan 0.000 0.399 66 W N 3.108 124.566 121.300 0.264 0.000 3.167 66 W HA 0.623 5.283 4.660 -0.000 0.000 0.324 66 W C -2.226 174.518 176.519 0.375 0.000 1.230 66 W CA -2.050 55.490 57.345 0.325 0.000 1.184 66 W CB -0.060 29.549 29.460 0.249 0.000 1.414 66 W HN 0.385 nan 8.180 nan 0.000 0.551 67 F N 3.259 123.493 119.950 0.472 0.000 2.556 67 F HA 0.645 5.172 4.527 -0.001 0.000 0.314 67 F C -1.308 174.635 175.800 0.238 0.000 1.106 67 F CA -0.879 57.323 58.000 0.336 0.000 0.911 67 F CB 1.859 41.111 39.000 0.420 0.000 1.190 67 F HN 0.521 nan 8.300 nan 0.000 0.448 68 N N 4.192 122.396 118.700 -0.827 0.000 2.336 68 N HA 0.683 5.422 4.740 -0.001 0.000 0.290 68 N C -2.362 172.775 175.510 -0.621 0.000 1.058 68 N CA -0.480 52.237 53.050 -0.555 0.000 0.865 68 N CB 2.194 40.514 38.487 -0.278 0.000 1.581 68 N HN 0.391 nan 8.380 nan 0.000 0.480 69 V N 4.659 124.391 119.914 -0.304 0.000 2.577 69 V HA 0.411 4.530 4.120 -0.001 0.000 0.303 69 V C 0.152 176.280 176.094 0.056 0.000 1.042 69 V CA -0.561 61.680 62.300 -0.098 0.000 0.872 69 V CB 0.544 32.417 31.823 0.083 0.000 0.998 69 V HN 0.880 nan 8.190 nan 0.000 0.423 70 Y N 4.917 125.140 120.300 -0.129 0.000 2.687 70 Y HA -0.448 4.102 4.550 -0.000 0.000 0.463 70 Y C 1.884 177.832 175.900 0.080 0.000 1.067 70 Y CA 2.585 60.646 58.100 -0.065 0.000 2.827 70 Y CB -0.635 37.803 38.460 -0.037 0.000 1.087 70 Y HN 0.921 nan 8.280 nan 0.000 0.622 71 N N 1.484 119.977 118.700 -0.344 0.000 2.336 71 N HA 0.058 4.798 4.740 -0.001 0.000 0.189 71 N C -0.813 174.624 175.510 -0.122 0.000 1.113 71 N CA 0.627 53.464 53.050 -0.355 0.000 0.858 71 N CB -0.115 38.065 38.487 -0.512 0.000 0.970 71 N HN 0.502 nan 8.380 nan 0.000 0.471 72 K N 0.686 121.064 120.400 -0.037 0.000 2.182 72 K HA 0.534 4.854 4.320 -0.001 0.000 0.262 72 K C -0.931 175.605 176.600 -0.106 0.000 0.957 72 K CA -0.824 55.440 56.287 -0.038 0.000 0.842 72 K CB 2.826 35.361 32.500 0.060 0.000 1.099 72 K HN -0.194 nan 8.250 nan 0.000 0.438 73 V N 3.045 122.872 119.914 -0.146 0.000 2.524 73 V HA 0.182 4.301 4.120 -0.001 0.000 0.297 73 V C -1.282 174.758 176.094 -0.089 0.000 1.035 73 V CA -1.023 61.239 62.300 -0.063 0.000 0.867 73 V CB 1.181 33.101 31.823 0.161 0.000 1.004 73 V HN 0.760 nan 8.190 nan 0.000 0.426 74 H N 4.574 123.879 119.070 0.392 0.000 2.541 74 H HA 0.675 5.231 4.556 -0.001 0.000 0.316 74 H C -0.424 175.150 175.328 0.409 0.000 1.043 74 H CA -0.407 55.814 56.048 0.289 0.000 1.232 74 H CB 1.175 31.208 29.762 0.452 0.000 1.406 74 H HN 0.526 nan 8.280 nan 0.000 0.469 75 I N 3.014 123.814 120.570 0.384 0.000 2.412 75 I HA 0.310 4.480 4.170 -0.001 0.000 0.296 75 I C -0.216 176.216 176.117 0.525 0.000 0.987 75 I CA -0.491 61.136 61.300 0.546 0.000 1.180 75 I CB 1.806 40.198 38.000 0.653 0.000 1.340 75 I HN 0.555 nan 8.210 nan 0.000 0.455 76 T N 6.951 121.829 114.554 0.539 0.000 2.841 76 T HA 0.628 4.977 4.350 -0.001 0.000 0.285 76 T C -0.405 174.503 174.700 0.346 0.000 0.991 76 T CA -0.520 61.897 62.100 0.529 0.000 0.966 76 T CB 1.416 70.596 68.868 0.520 0.000 0.962 76 T HN 0.277 nan 8.240 nan 0.000 0.438 77 L N 2.288 123.707 121.223 0.327 0.000 2.354 77 L HA 0.900 5.240 4.340 -0.001 0.000 0.269 77 L C -0.096 176.882 176.870 0.179 0.000 1.005 77 L CA -0.766 54.197 54.840 0.205 0.000 0.819 77 L CB 2.113 44.248 42.059 0.127 0.000 1.311 77 L HN 0.745 nan 8.230 nan 0.000 0.423 78 S N 0.421 116.225 115.700 0.174 0.000 2.608 78 S HA 0.317 4.787 4.470 -0.001 0.000 0.285 78 S C -1.133 173.580 174.600 0.188 0.000 1.108 78 S CA -0.589 57.698 58.200 0.145 0.000 0.858 78 S CB 1.751 65.021 63.200 0.117 0.000 1.077 78 S HN 0.517 nan 8.310 nan 0.000 0.450 79 T N 4.865 119.507 114.554 0.147 0.000 2.891 79 T HA 0.247 4.597 4.350 -0.001 0.000 0.315 79 T C 1.213 175.961 174.700 0.081 0.000 1.054 79 T CA -0.356 61.857 62.100 0.188 0.000 0.958 79 T CB 0.329 69.283 68.868 0.144 0.000 1.008 79 T HN 0.696 nan 8.240 nan 0.000 0.521 80 H N 3.526 122.637 119.070 0.069 0.000 2.265 80 H HA -0.196 4.359 4.556 -0.001 0.000 0.293 80 H C 2.064 177.400 175.328 0.012 0.000 1.089 80 H CA 2.566 58.632 56.048 0.030 0.000 1.244 80 H CB 0.146 29.919 29.762 0.019 0.000 1.355 80 H HN 0.824 nan 8.280 nan 0.000 0.485 81 E N -0.014 120.241 120.200 0.093 0.000 2.136 81 E HA -0.208 4.142 4.350 -0.001 0.000 0.202 81 E C 2.106 178.620 176.600 -0.144 0.000 1.019 81 E CA 2.174 58.599 56.400 0.041 0.000 0.819 81 E CB -0.231 29.547 29.700 0.129 0.000 0.739 81 E HN 0.550 nan 8.360 nan 0.000 0.458 82 C N -0.264 118.911 119.300 -0.208 0.000 2.696 82 C HA 0.611 5.070 4.460 -0.001 0.000 0.264 82 C C 1.105 175.970 174.990 -0.208 0.000 1.288 82 C CA -0.098 58.768 59.018 -0.253 0.000 1.717 82 C CB -0.678 26.877 27.740 -0.310 0.000 1.893 82 C HN 0.603 nan 8.230 nan 0.000 0.577 83 A N -0.052 122.616 122.820 -0.254 0.000 2.800 83 A HA 0.304 4.624 4.320 -0.001 0.000 0.292 83 A C 0.610 178.125 177.584 -0.115 0.000 1.474 83 A CA 1.084 52.985 52.037 -0.227 0.000 0.744 83 A CB -1.617 17.260 19.000 -0.205 0.000 1.044 83 A HN 1.791 nan 8.150 nan 0.000 0.489 84 G N -1.882 106.872 108.800 -0.077 0.000 2.321 84 G HA2 0.538 4.497 3.960 -0.001 0.000 0.298 84 G HA3 0.538 4.497 3.960 -0.001 0.000 0.298 84 G C -0.529 174.364 174.900 -0.011 0.000 1.385 84 G CA -0.585 44.496 45.100 -0.031 0.000 0.856 84 G HN 1.145 nan 8.290 nan 0.000 0.584 85 L N 1.481 122.707 121.223 0.006 0.000 2.640 85 L HA 0.302 4.642 4.340 -0.001 0.000 0.280 85 L C 1.252 178.115 176.870 -0.012 0.000 1.229 85 L CA 0.646 55.489 54.840 0.005 0.000 0.919 85 L CB 0.133 42.194 42.059 0.003 0.000 1.168 85 L HN 0.797 nan 8.230 nan 0.000 0.496 86 S N 1.634 117.327 115.700 -0.013 0.000 2.806 86 S HA 0.330 4.800 4.470 -0.001 0.000 0.315 86 S C 0.628 175.204 174.600 -0.041 0.000 1.127 86 S CA -0.899 57.304 58.200 0.005 0.000 0.918 86 S CB 1.703 64.941 63.200 0.063 0.000 1.240 86 S HN 0.632 nan 8.310 nan 0.000 0.552 87 E N 0.439 120.618 120.200 -0.034 0.000 2.204 87 E HA -0.086 4.264 4.350 -0.001 0.000 0.194 87 E C 2.069 178.566 176.600 -0.172 0.000 0.989 87 E CA 0.551 56.899 56.400 -0.087 0.000 0.824 87 E CB -0.164 29.493 29.700 -0.072 0.000 0.756 87 E HN 0.467 nan 8.360 nan 0.000 0.477 88 R N 1.409 121.749 120.500 -0.266 0.000 2.113 88 R HA -0.182 4.158 4.340 -0.001 0.000 0.244 88 R C 1.790 177.741 176.300 -0.582 0.000 1.142 88 R CA 1.760 57.533 56.100 -0.545 0.000 0.953 88 R CB -0.567 29.125 30.300 -1.013 0.000 0.860 88 R HN 0.352 nan 8.270 nan 0.000 0.438 89 D N 0.840 120.985 120.400 -0.425 0.000 2.117 89 D HA -0.132 4.507 4.640 -0.001 0.000 0.197 89 D C 2.102 178.278 176.300 -0.206 0.000 0.987 89 D CA 0.944 54.834 54.000 -0.185 0.000 0.829 89 D CB -0.159 40.620 40.800 -0.035 0.000 0.961 89 D HN 0.162 nan 8.370 nan 0.000 0.460 90 I N 1.945 122.401 120.570 -0.190 0.000 2.099 90 I HA -0.280 3.890 4.170 -0.001 0.000 0.239 90 I C 1.956 177.982 176.117 -0.151 0.000 1.066 90 I CA 1.259 62.454 61.300 -0.176 0.000 1.324 90 I CB -1.046 36.882 38.000 -0.120 0.000 1.037 90 I HN 0.045 nan 8.210 nan 0.000 0.401 91 N N 0.842 119.459 118.700 -0.139 0.000 2.018 91 N HA -0.244 4.495 4.740 -0.001 0.000 0.196 91 N C 1.853 177.322 175.510 -0.068 0.000 1.043 91 N CA 1.013 54.005 53.050 -0.097 0.000 0.856 91 N CB -0.330 38.081 38.487 -0.127 0.000 1.042 91 N HN 0.108 nan 8.380 nan 0.000 0.423 92 L N 1.527 122.680 121.223 -0.118 0.000 1.956 92 L HA -0.216 4.124 4.340 -0.001 0.000 0.216 92 L C 2.346 179.219 176.870 0.005 0.000 1.073 92 L CA 1.881 56.680 54.840 -0.069 0.000 0.762 92 L CB -1.270 40.762 42.059 -0.045 0.000 0.889 92 L HN 0.235 nan 8.230 nan 0.000 0.433 93 A N -1.422 121.318 122.820 -0.134 0.000 1.940 93 A HA -0.332 3.988 4.320 -0.001 0.000 0.221 93 A C 2.346 179.918 177.584 -0.020 0.000 1.190 93 A CA 2.688 54.564 52.037 -0.268 0.000 0.647 93 A CB -1.209 17.339 19.000 -0.752 0.000 0.821 93 A HN 0.632 nan 8.150 nan 0.000 0.457 94 S N -0.948 114.750 115.700 -0.003 0.000 2.359 94 S HA -0.229 4.241 4.470 -0.001 0.000 0.222 94 S C 1.703 176.409 174.600 0.177 0.000 1.038 94 S CA 1.659 59.907 58.200 0.080 0.000 1.051 94 S CB -0.749 62.485 63.200 0.056 0.000 0.944 94 S HN 0.688 nan 8.310 nan 0.000 0.433 95 F N 2.263 122.227 119.950 0.023 0.000 2.069 95 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 95 F C 1.915 177.768 175.800 0.089 0.000 1.113 95 F CA 1.150 59.170 58.000 0.034 0.000 1.214 95 F CB -0.626 38.365 39.000 -0.016 0.000 0.978 95 F HN 0.051 nan 8.300 nan 0.000 0.474 96 I N 0.714 121.542 120.570 0.430 0.000 2.236 96 I HA -0.317 3.853 4.170 -0.001 0.000 0.249 96 I C 2.374 178.721 176.117 0.382 0.000 1.102 96 I CA 1.495 63.008 61.300 0.356 0.000 1.365 96 I CB -0.642 37.645 38.000 0.478 0.000 1.051 96 I HN 0.192 nan 8.210 nan 0.000 0.420 97 E N 0.201 120.638 120.200 0.396 0.000 2.051 97 E HA -0.227 4.123 4.350 -0.001 0.000 0.192 97 E C 2.189 178.915 176.600 0.211 0.000 0.991 97 E CA 1.210 57.849 56.400 0.399 0.000 0.799 97 E CB -0.255 29.663 29.700 0.364 0.000 0.748 97 E HN 0.578 nan 8.360 nan 0.000 0.449 98 Q N 0.212 120.045 119.800 0.055 0.000 1.921 98 Q HA -0.144 4.195 4.340 -0.001 0.000 0.208 98 Q C 2.388 178.355 176.000 -0.055 0.000 0.994 98 Q CA 2.032 57.805 55.803 -0.050 0.000 0.857 98 Q CB -0.441 28.189 28.738 -0.180 0.000 0.925 98 Q HN 0.073 nan 8.270 nan 0.000 0.421 99 V N 1.322 121.108 119.914 -0.213 0.000 2.257 99 V HA -0.417 3.703 4.120 -0.001 0.000 0.257 99 V C 2.205 178.415 176.094 0.193 0.000 1.077 99 V CA 2.112 64.370 62.300 -0.071 0.000 1.063 99 V CB -1.561 30.183 31.823 -0.132 0.000 0.664 99 V HN 0.557 nan 8.190 nan 0.000 0.450 100 A N -0.505 122.516 122.820 0.335 0.000 1.859 100 A HA -0.252 4.068 4.320 -0.001 0.000 0.218 100 A C 2.433 180.133 177.584 0.193 0.000 1.209 100 A CA 2.514 54.744 52.037 0.321 0.000 0.639 100 A CB -1.126 18.131 19.000 0.429 0.000 0.835 100 A HN 0.367 nan 8.150 nan 0.000 0.450 101 V N 0.716 120.718 119.914 0.145 0.000 2.439 101 V HA -0.270 3.850 4.120 -0.001 0.000 0.253 101 V C 2.983 179.114 176.094 0.061 0.000 1.074 101 V CA 2.791 65.140 62.300 0.082 0.000 1.076 101 V CB -0.545 31.320 31.823 0.071 0.000 0.664 101 V HN 0.899 nan 8.190 nan 0.000 0.461 102 S N -0.843 114.896 115.700 0.065 0.000 2.377 102 S HA -0.101 4.368 4.470 -0.001 0.000 0.223 102 S C 1.803 176.437 174.600 0.055 0.000 1.030 102 S CA 1.212 59.438 58.200 0.044 0.000 0.970 102 S CB -0.298 62.916 63.200 0.023 0.000 0.830 102 S HN 0.526 nan 8.310 nan 0.000 0.473 103 M N 2.092 121.749 119.600 0.095 0.000 2.686 103 M HA 0.114 4.594 4.480 -0.001 0.000 0.246 103 M C 0.209 176.589 176.300 0.133 0.000 1.096 103 M CA 0.526 55.892 55.300 0.109 0.000 1.076 103 M CB -1.036 31.654 32.600 0.149 0.000 1.504 103 M HN 0.335 nan 8.290 nan 0.000 0.524 104 T N 0.000 114.609 114.554 0.092 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 104 T CA 0.000 62.129 62.100 0.048 0.000 1.349 104 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658