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 1f0m_1_A DATA FIRST_RESID 8 DATA SEQUENCE YTSFNTVDEW LEAIKMGQYK ESFANAGFTS FDVVSQMMME DILRVGVTLA DATA SEQUENCE GHQKKILNSI QVMRAQMNQI Q 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 8 Y HA 0.000 nan 4.550 nan 0.000 0.000 8 Y C 0.000 176.006 175.900 0.177 0.000 0.000 8 Y CA 0.000 58.142 58.100 0.070 0.000 0.000 8 Y CB 0.000 38.451 38.460 -0.014 0.000 0.000 9 T N -0.406 114.288 114.554 0.233 0.000 3.419 9 T HA 0.301 4.650 4.350 -0.001 0.000 0.228 9 T C 0.231 174.872 174.700 -0.098 0.000 0.939 9 T CA 0.376 62.523 62.100 0.079 0.000 0.992 9 T CB -0.520 68.355 68.868 0.012 0.000 1.186 9 T HN 0.254 nan 8.240 nan 0.000 0.612 10 S N 1.106 116.501 115.700 -0.508 0.000 2.650 10 S HA 0.269 4.739 4.470 -0.001 0.000 0.219 10 S C -0.389 173.716 174.600 -0.825 0.000 0.960 10 S CA -0.526 57.239 58.200 -0.725 0.000 0.925 10 S CB -0.576 62.096 63.200 -0.879 0.000 0.775 10 S HN 0.710 nan 8.310 nan 0.000 0.525 11 F N 1.551 121.535 119.950 0.056 0.000 2.445 11 F HA 0.508 5.035 4.527 -0.000 0.000 0.348 11 F C 0.620 176.556 175.800 0.227 0.000 1.125 11 F CA -1.794 56.308 58.000 0.170 0.000 0.983 11 F CB 0.469 39.664 39.000 0.326 0.000 1.198 11 F HN -0.184 nan 8.300 nan 0.000 0.436 12 N N 0.485 119.381 118.700 0.326 0.000 2.512 12 N HA -0.056 4.684 4.740 -0.001 0.000 0.183 12 N C 0.608 176.374 175.510 0.426 0.000 1.073 12 N CA 0.763 53.990 53.050 0.295 0.000 0.911 12 N CB -0.066 38.521 38.487 0.168 0.000 0.964 12 N HN 0.730 nan 8.380 nan 0.000 0.447 13 T N -4.398 110.458 114.554 0.503 0.000 2.896 13 T HA 0.411 4.760 4.350 -0.001 0.000 0.297 13 T C 1.152 175.989 174.700 0.229 0.000 1.108 13 T CA -0.836 61.440 62.100 0.294 0.000 1.004 13 T CB 1.708 70.673 68.868 0.162 0.000 1.159 13 T HN -0.263 nan 8.240 nan 0.000 0.499 14 V N 1.197 120.944 119.914 -0.278 0.000 2.343 14 V HA -0.120 3.999 4.120 -0.001 0.000 0.247 14 V C 2.385 178.540 176.094 0.102 0.000 1.051 14 V CA 2.175 64.364 62.300 -0.185 0.000 1.036 14 V CB -0.829 30.860 31.823 -0.223 0.000 0.654 14 V HN 0.907 nan 8.190 nan 0.000 0.451 15 D N -0.189 120.247 120.400 0.060 0.000 2.149 15 D HA -0.167 4.473 4.640 -0.001 0.000 0.198 15 D C 2.247 178.592 176.300 0.075 0.000 0.990 15 D CA 1.299 55.324 54.000 0.042 0.000 0.839 15 D CB -0.142 40.686 40.800 0.047 0.000 0.948 15 D HN 0.565 nan 8.370 nan 0.000 0.460 16 E N -0.576 119.748 120.200 0.205 0.000 2.031 16 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 16 E C 1.940 178.698 176.600 0.264 0.000 0.994 16 E CA 0.807 57.407 56.400 0.334 0.000 0.800 16 E CB -0.217 29.818 29.700 0.558 0.000 0.752 16 E HN 0.362 nan 8.360 nan 0.000 0.447 17 W N 1.816 123.023 121.300 -0.155 0.000 2.335 17 W HA -0.206 4.454 4.660 -0.001 0.000 0.311 17 W C 1.724 177.996 176.519 -0.412 0.000 1.213 17 W CA 1.431 58.281 57.345 -0.825 0.000 1.274 17 W CB -0.468 28.738 29.460 -0.423 0.000 1.148 17 W HN -0.032 nan 8.180 nan 0.000 0.498 18 L N 0.383 121.232 121.223 -0.623 0.000 2.079 18 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 18 L C 2.460 179.029 176.870 -0.503 0.000 1.081 18 L CA 1.845 56.184 54.840 -0.836 0.000 0.752 18 L CB -0.881 40.844 42.059 -0.556 0.000 0.896 18 L HN -0.006 nan 8.230 nan 0.000 0.433 19 E N 0.190 120.231 120.200 -0.266 0.000 2.047 19 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 19 E C 2.213 178.749 176.600 -0.108 0.000 0.987 19 E CA 1.365 57.685 56.400 -0.133 0.000 0.799 19 E CB -0.184 29.508 29.700 -0.014 0.000 0.752 19 E HN 0.381 nan 8.360 nan 0.000 0.449 20 A N 0.946 123.735 122.820 -0.053 0.000 1.940 20 A HA -0.162 4.158 4.320 -0.001 0.000 0.219 20 A C 2.079 179.609 177.584 -0.089 0.000 1.176 20 A CA 1.619 53.700 52.037 0.073 0.000 0.631 20 A CB -0.918 18.334 19.000 0.420 0.000 0.814 20 A HN 0.471 nan 8.150 nan 0.000 0.446 21 I N -4.395 115.990 120.570 -0.307 0.000 3.812 21 I HA 0.209 4.378 4.170 -0.001 0.000 0.319 21 I C 0.033 175.995 176.117 -0.258 0.000 1.353 21 I CA 0.203 61.330 61.300 -0.289 0.000 1.170 21 I CB -0.399 37.335 38.000 -0.443 0.000 1.057 21 I HN 0.239 nan 8.210 nan 0.000 0.411 22 K N 0.195 120.468 120.400 -0.212 0.000 3.130 22 K HA -0.160 4.159 4.320 -0.001 0.000 0.282 22 K C 0.419 176.877 176.600 -0.237 0.000 1.145 22 K CA 0.808 56.986 56.287 -0.182 0.000 0.831 22 K CB -1.389 31.031 32.500 -0.134 0.000 1.226 22 K HN 0.450 nan 8.250 nan 0.000 0.478 23 M N -0.671 118.751 119.600 -0.296 0.000 2.560 23 M HA 0.088 4.568 4.480 -0.001 0.000 0.297 23 M C 1.845 178.005 176.300 -0.233 0.000 1.201 23 M CA 0.596 55.742 55.300 -0.256 0.000 0.973 23 M CB 0.328 32.781 32.600 -0.244 0.000 1.401 23 M HN 0.336 nan 8.290 nan 0.000 0.497 24 G N 1.634 110.294 108.800 -0.233 0.000 2.517 24 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.222 24 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.222 24 G C 1.337 176.128 174.900 -0.181 0.000 1.109 24 G CA 0.754 45.745 45.100 -0.182 0.000 0.746 24 G HN 0.674 nan 8.290 nan 0.000 0.576 25 Q N -0.477 119.149 119.800 -0.290 0.000 2.449 25 Q HA -0.169 4.170 4.340 -0.001 0.000 0.214 25 Q C 1.484 177.256 176.000 -0.382 0.000 0.986 25 Q CA 1.257 56.839 55.803 -0.369 0.000 0.893 25 Q CB -0.558 27.866 28.738 -0.524 0.000 0.940 25 Q HN 0.717 nan 8.270 nan 0.000 0.477 26 Y N 0.645 120.947 120.300 0.003 0.000 2.449 26 Y HA 0.199 4.749 4.550 -0.001 0.000 0.254 26 Y C 2.020 178.010 175.900 0.149 0.000 1.140 26 Y CA -0.378 57.788 58.100 0.111 0.000 1.272 26 Y CB 0.469 39.044 38.460 0.192 0.000 1.114 26 Y HN -0.016 nan 8.280 nan 0.000 0.525 27 K N 0.984 121.459 120.400 0.124 0.000 2.077 27 K HA -0.323 3.997 4.320 -0.001 0.000 0.213 27 K C 1.862 178.574 176.600 0.186 0.000 1.051 27 K CA 2.221 58.572 56.287 0.108 0.000 0.929 27 K CB -0.187 32.329 32.500 0.027 0.000 0.715 27 K HN 0.392 nan 8.250 nan 0.000 0.451 28 E N 0.665 120.950 120.200 0.142 0.000 2.070 28 E HA -0.210 4.140 4.350 -0.001 0.000 0.197 28 E C 1.863 178.572 176.600 0.182 0.000 1.004 28 E CA 1.909 58.388 56.400 0.130 0.000 0.805 28 E CB 0.100 29.853 29.700 0.089 0.000 0.744 28 E HN 0.219 nan 8.360 nan 0.000 0.451 29 S N -0.088 115.764 115.700 0.254 0.000 2.356 29 S HA -0.130 4.340 4.470 -0.001 0.000 0.223 29 S C 1.652 176.421 174.600 0.282 0.000 1.032 29 S CA 1.128 59.483 58.200 0.258 0.000 1.005 29 S CB -0.496 62.897 63.200 0.321 0.000 0.867 29 S HN 0.249 nan 8.310 nan 0.000 0.449 30 F N 2.201 122.264 119.950 0.187 0.000 2.069 30 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 30 F C 2.673 178.590 175.800 0.194 0.000 1.113 30 F CA 0.905 59.050 58.000 0.240 0.000 1.214 30 F CB -1.054 38.080 39.000 0.222 0.000 0.978 30 F HN 0.173 nan 8.300 nan 0.000 0.474 31 A N 0.395 123.410 122.820 0.325 0.000 1.859 31 A HA -0.281 4.039 4.320 -0.001 0.000 0.217 31 A C 1.859 179.497 177.584 0.091 0.000 1.198 31 A CA 2.190 54.328 52.037 0.169 0.000 0.629 31 A CB -1.397 17.676 19.000 0.122 0.000 0.830 31 A HN 0.564 nan 8.150 nan 0.000 0.446 32 N N -0.062 118.693 118.700 0.091 0.000 2.651 32 N HA 0.068 4.807 4.740 -0.001 0.000 0.193 32 N C 0.981 176.492 175.510 0.002 0.000 1.149 32 N CA 0.450 53.525 53.050 0.042 0.000 0.933 32 N CB -0.114 38.406 38.487 0.054 0.000 0.974 32 N HN 0.538 nan 8.380 nan 0.000 0.448 33 A N -0.266 122.548 122.820 -0.011 0.000 2.469 33 A HA 0.501 4.821 4.320 -0.001 0.000 0.245 33 A C 1.494 178.816 177.584 -0.437 0.000 1.221 33 A CA 0.300 52.260 52.037 -0.128 0.000 0.946 33 A CB 0.225 19.244 19.000 0.031 0.000 1.049 33 A HN 0.223 nan 8.150 nan 0.000 0.529 34 G N -1.064 107.557 108.800 -0.299 0.000 2.176 34 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.253 34 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.253 34 G C 0.058 174.716 174.900 -0.404 0.000 0.979 34 G CA 0.210 45.089 45.100 -0.369 0.000 0.641 34 G HN 0.470 nan 8.290 nan 0.000 0.530 35 F N 2.555 122.515 119.950 0.017 0.000 2.626 35 F HA 0.409 4.936 4.527 -0.000 0.000 0.353 35 F C 1.753 177.608 175.800 0.092 0.000 1.230 35 F CA 0.461 58.494 58.000 0.055 0.000 1.298 35 F CB 0.629 39.664 39.000 0.058 0.000 1.670 35 F HN 0.133 nan 8.300 nan 0.000 0.633 36 T N -3.474 111.137 114.554 0.094 0.000 3.054 36 T HA 0.210 4.559 4.350 -0.001 0.000 0.255 36 T C 0.481 175.131 174.700 -0.082 0.000 1.035 36 T CA 0.017 62.128 62.100 0.019 0.000 0.941 36 T CB -0.082 68.784 68.868 -0.004 0.000 1.026 36 T HN 0.309 nan 8.240 nan 0.000 0.533 37 S N -0.707 114.929 115.700 -0.107 0.000 2.651 37 S HA 0.658 5.128 4.470 -0.001 0.000 0.279 37 S C -0.082 174.346 174.600 -0.287 0.000 1.148 37 S CA -0.981 57.092 58.200 -0.211 0.000 0.837 37 S CB 0.584 63.750 63.200 -0.057 0.000 1.138 37 S HN -0.014 nan 8.310 nan 0.000 0.478 38 F N 0.576 120.509 119.950 -0.029 0.000 2.456 38 F HA 0.099 4.626 4.527 -0.000 0.000 0.298 38 F C 2.178 177.928 175.800 -0.084 0.000 1.104 38 F CA 0.680 58.606 58.000 -0.122 0.000 1.435 38 F CB -0.241 38.668 39.000 -0.153 0.000 1.078 38 F HN 0.653 nan 8.300 nan 0.000 0.546 39 D N 0.246 120.709 120.400 0.106 0.000 2.087 39 D HA -0.197 4.443 4.640 -0.001 0.000 0.192 39 D C 2.384 178.717 176.300 0.055 0.000 0.993 39 D CA 1.378 55.418 54.000 0.067 0.000 0.828 39 D CB -0.326 40.505 40.800 0.052 0.000 0.968 39 D HN 0.080 nan 8.370 nan 0.000 0.448 40 V N -0.543 119.412 119.914 0.070 0.000 2.379 40 V HA -0.143 3.977 4.120 -0.001 0.000 0.245 40 V C 2.365 178.547 176.094 0.147 0.000 1.044 40 V CA 1.326 63.701 62.300 0.125 0.000 1.036 40 V CB -0.256 31.666 31.823 0.166 0.000 0.664 40 V HN 0.136 nan 8.190 nan 0.000 0.453 41 V N 1.511 121.495 119.914 0.116 0.000 2.324 41 V HA -0.262 3.857 4.120 -0.001 0.000 0.250 41 V C 2.812 178.874 176.094 -0.053 0.000 1.060 41 V CA 2.664 64.985 62.300 0.035 0.000 1.042 41 V CB -0.965 30.820 31.823 -0.063 0.000 0.650 41 V HN 0.855 nan 8.190 nan 0.000 0.450 42 S N -0.645 115.024 115.700 -0.051 0.000 2.500 42 S HA -0.208 4.262 4.470 -0.001 0.000 0.239 42 S C 1.605 176.186 174.600 -0.033 0.000 0.989 42 S CA 1.250 59.413 58.200 -0.063 0.000 0.951 42 S CB -0.347 62.823 63.200 -0.049 0.000 0.759 42 S HN 0.768 nan 8.310 nan 0.000 0.523 43 Q N -0.018 119.775 119.800 -0.011 0.000 2.282 43 Q HA 0.349 4.689 4.340 -0.001 0.000 0.206 43 Q C -0.021 175.964 176.000 -0.025 0.000 0.878 43 Q CA -0.194 55.607 55.803 -0.003 0.000 0.944 43 Q CB 0.062 28.816 28.738 0.028 0.000 1.100 43 Q HN 0.598 nan 8.270 nan 0.000 0.509 44 M N 1.189 120.743 119.600 -0.078 0.000 2.249 44 M HA 0.052 4.532 4.480 -0.001 0.000 0.340 44 M C -0.120 176.115 176.300 -0.107 0.000 1.166 44 M CA 0.680 55.876 55.300 -0.174 0.000 1.115 44 M CB 0.414 32.809 32.600 -0.342 0.000 1.606 44 M HN 0.049 nan 8.290 nan 0.000 0.448 45 M N 1.782 121.317 119.600 -0.108 0.000 2.821 45 M HA 0.288 4.768 4.480 -0.001 0.000 0.304 45 M C 0.710 176.960 176.300 -0.083 0.000 1.233 45 M CA -0.761 54.499 55.300 -0.067 0.000 0.851 45 M CB 0.758 33.333 32.600 -0.042 0.000 1.723 45 M HN 0.792 nan 8.290 nan 0.000 0.493 46 M N 1.620 121.188 119.600 -0.054 0.000 2.089 46 M HA -0.201 4.278 4.480 -0.001 0.000 0.257 46 M C 1.348 177.606 176.300 -0.070 0.000 1.071 46 M CA 2.253 57.521 55.300 -0.054 0.000 1.096 46 M CB -0.573 32.007 32.600 -0.032 0.000 1.330 46 M HN 0.686 nan 8.290 nan 0.000 0.403 47 E N 0.679 120.845 120.200 -0.056 0.000 2.065 47 E HA -0.228 4.122 4.350 -0.001 0.000 0.201 47 E C 1.813 178.369 176.600 -0.073 0.000 1.016 47 E CA 2.028 58.398 56.400 -0.049 0.000 0.818 47 E CB -0.763 28.919 29.700 -0.028 0.000 0.749 47 E HN 0.626 nan 8.360 nan 0.000 0.453 48 D N 0.202 120.535 120.400 -0.111 0.000 2.123 48 D HA -0.146 4.493 4.640 -0.001 0.000 0.196 48 D C 2.118 178.238 176.300 -0.300 0.000 0.992 48 D CA 0.998 54.880 54.000 -0.197 0.000 0.833 48 D CB -0.193 40.395 40.800 -0.354 0.000 0.954 48 D HN 0.223 nan 8.370 nan 0.000 0.455 49 I N 0.930 121.338 120.570 -0.270 0.000 2.286 49 I HA -0.232 3.938 4.170 -0.001 0.000 0.248 49 I C 2.513 178.513 176.117 -0.194 0.000 1.115 49 I CA 0.654 61.797 61.300 -0.261 0.000 1.392 49 I CB -0.128 37.782 38.000 -0.150 0.000 1.065 49 I HN -0.037 nan 8.210 nan 0.000 0.418 50 L N -0.020 121.127 121.223 -0.127 0.000 2.056 50 L HA -0.172 4.168 4.340 -0.001 0.000 0.207 50 L C 2.762 179.590 176.870 -0.070 0.000 1.078 50 L CA 1.310 56.100 54.840 -0.084 0.000 0.749 50 L CB -0.580 41.447 42.059 -0.054 0.000 0.901 50 L HN 0.152 nan 8.230 nan 0.000 0.433 51 R N -0.010 120.451 120.500 -0.066 0.000 2.081 51 R HA -0.131 4.208 4.340 -0.001 0.000 0.235 51 R C 2.152 178.437 176.300 -0.024 0.000 1.131 51 R CA 1.696 57.780 56.100 -0.027 0.000 0.960 51 R CB -0.491 29.814 30.300 0.009 0.000 0.856 51 R HN 0.377 nan 8.270 nan 0.000 0.436 52 V N -2.315 117.550 119.914 -0.081 0.000 3.241 52 V HA 0.138 4.258 4.120 -0.001 0.000 0.269 52 V C 1.174 177.249 176.094 -0.032 0.000 1.151 52 V CA 1.225 63.476 62.300 -0.081 0.000 1.158 52 V CB -0.628 30.991 31.823 -0.339 0.000 0.764 52 V HN 0.533 nan 8.190 nan 0.000 0.508 53 G N -0.549 108.223 108.800 -0.047 0.000 2.131 53 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.223 53 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.223 53 G C -0.049 174.840 174.900 -0.018 0.000 0.990 53 G CA -0.133 44.966 45.100 -0.001 0.000 0.671 53 G HN 0.823 nan 8.290 nan 0.000 0.521 54 V N 2.094 121.922 119.914 -0.144 0.000 2.415 54 V HA 0.427 4.547 4.120 -0.001 0.000 0.267 54 V C 1.676 177.719 176.094 -0.084 0.000 1.042 54 V CA 1.154 63.313 62.300 -0.234 0.000 1.000 54 V CB 0.771 32.347 31.823 -0.412 0.000 1.015 54 V HN 0.711 nan 8.190 nan 0.000 0.478 55 T N 2.303 116.850 114.554 -0.012 0.000 3.001 55 T HA 0.226 4.575 4.350 -0.001 0.000 0.251 55 T C 0.473 175.152 174.700 -0.036 0.000 1.040 55 T CA -0.180 61.911 62.100 -0.015 0.000 0.985 55 T CB 0.150 69.020 68.868 0.004 0.000 1.011 55 T HN 0.191 nan 8.240 nan 0.000 0.509 56 L N 2.323 123.506 121.223 -0.067 0.000 2.319 56 L HA 0.610 4.949 4.340 -0.001 0.000 0.280 56 L C 1.735 178.557 176.870 -0.079 0.000 1.099 56 L CA -0.519 54.232 54.840 -0.148 0.000 0.828 56 L CB 0.282 42.070 42.059 -0.452 0.000 1.150 56 L HN 0.288 nan 8.230 nan 0.000 0.442 57 A N 4.328 127.118 122.820 -0.050 0.000 1.892 57 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 57 A C 2.070 179.670 177.584 0.027 0.000 1.188 57 A CA 1.958 53.990 52.037 -0.010 0.000 0.631 57 A CB -1.022 17.973 19.000 -0.008 0.000 0.822 57 A HN 0.863 nan 8.150 nan 0.000 0.447 58 G N -1.531 107.293 108.800 0.039 0.000 2.422 58 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.218 58 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.218 58 G C 1.401 176.435 174.900 0.223 0.000 1.146 58 G CA 1.109 46.280 45.100 0.119 0.000 0.769 58 G HN 0.820 nan 8.290 nan 0.000 0.547 59 H N 0.021 119.112 119.070 0.035 0.000 2.357 59 H HA -0.039 4.517 4.556 -0.001 0.000 0.301 59 H C 2.898 178.217 175.328 -0.015 0.000 1.082 59 H CA 1.057 57.128 56.048 0.039 0.000 1.342 59 H CB 0.129 29.956 29.762 0.108 0.000 1.389 59 H HN 0.409 nan 8.280 nan 0.000 0.511 60 Q N 1.049 120.910 119.800 0.102 0.000 2.061 60 Q HA -0.175 4.164 4.340 -0.001 0.000 0.204 60 Q C 2.276 178.299 176.000 0.039 0.000 0.984 60 Q CA 1.283 57.101 55.803 0.026 0.000 0.846 60 Q CB -0.010 28.728 28.738 0.001 0.000 0.902 60 Q HN 0.362 nan 8.270 nan 0.000 0.421 61 K N 1.298 121.729 120.400 0.051 0.000 1.985 61 K HA -0.188 4.131 4.320 -0.001 0.000 0.210 61 K C 2.163 178.793 176.600 0.051 0.000 1.047 61 K CA 1.291 57.605 56.287 0.046 0.000 0.932 61 K CB -0.055 32.471 32.500 0.044 0.000 0.716 61 K HN -0.031 nan 8.250 nan 0.000 0.439 62 K N 0.688 121.118 120.400 0.051 0.000 2.059 62 K HA -0.194 4.126 4.320 -0.001 0.000 0.212 62 K C 2.117 178.738 176.600 0.035 0.000 1.050 62 K CA 1.945 58.249 56.287 0.028 0.000 0.927 62 K CB -0.180 32.316 32.500 -0.007 0.000 0.714 62 K HN 0.184 nan 8.250 nan 0.000 0.447 63 I N 0.936 121.529 120.570 0.039 0.000 2.163 63 I HA -0.299 3.870 4.170 -0.001 0.000 0.240 63 I C 2.446 178.668 176.117 0.175 0.000 1.081 63 I CA 0.890 62.249 61.300 0.098 0.000 1.353 63 I CB -0.220 37.836 38.000 0.094 0.000 1.054 63 I HN 0.284 nan 8.210 nan 0.000 0.407 64 L N 0.860 122.147 121.223 0.106 0.000 2.012 64 L HA -0.291 4.049 4.340 -0.001 0.000 0.210 64 L C 2.097 179.019 176.870 0.087 0.000 1.073 64 L CA 2.163 57.053 54.840 0.083 0.000 0.748 64 L CB -0.515 41.568 42.059 0.041 0.000 0.891 64 L HN 0.381 nan 8.230 nan 0.000 0.431 65 N N -1.254 117.494 118.700 0.080 0.000 2.244 65 N HA -0.197 4.543 4.740 -0.001 0.000 0.183 65 N C 1.933 177.506 175.510 0.105 0.000 1.016 65 N CA 1.202 54.296 53.050 0.074 0.000 0.866 65 N CB 0.001 38.524 38.487 0.059 0.000 0.980 65 N HN 0.247 nan 8.380 nan 0.000 0.430 66 S N 0.811 116.608 115.700 0.161 0.000 2.355 66 S HA 0.019 4.489 4.470 -0.001 0.000 0.222 66 S C 1.868 176.597 174.600 0.215 0.000 1.031 66 S CA 0.610 58.956 58.200 0.242 0.000 0.993 66 S CB -0.160 63.277 63.200 0.396 0.000 0.859 66 S HN 0.200 nan 8.310 nan 0.000 0.453 67 I N 1.328 122.027 120.570 0.216 0.000 2.208 67 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 67 I C 2.731 178.861 176.117 0.021 0.000 1.097 67 I CA 1.504 62.845 61.300 0.068 0.000 1.363 67 I CB -0.438 37.608 38.000 0.078 0.000 1.051 67 I HN 0.432 nan 8.210 nan 0.000 0.413 68 Q N -0.087 119.739 119.800 0.042 0.000 2.124 68 Q HA -0.166 4.174 4.340 -0.001 0.000 0.202 68 Q C 2.360 178.366 176.000 0.010 0.000 0.977 68 Q CA 1.417 57.231 55.803 0.018 0.000 0.850 68 Q CB -0.077 28.675 28.738 0.024 0.000 0.901 68 Q HN 0.407 nan 8.270 nan 0.000 0.429 69 V N 0.875 120.806 119.914 0.029 0.000 2.379 69 V HA -0.267 3.853 4.120 -0.001 0.000 0.245 69 V C 2.190 178.272 176.094 -0.019 0.000 1.044 69 V CA 1.650 63.963 62.300 0.021 0.000 1.036 69 V CB -0.519 31.344 31.823 0.066 0.000 0.664 69 V HN 0.462 nan 8.190 nan 0.000 0.453 70 M N 0.442 120.024 119.600 -0.030 0.000 2.065 70 M HA -0.245 4.234 4.480 -0.001 0.000 0.259 70 M C 2.428 178.665 176.300 -0.105 0.000 1.069 70 M CA 2.411 57.649 55.300 -0.104 0.000 1.110 70 M CB -0.252 32.235 32.600 -0.189 0.000 1.328 70 M HN 0.282 nan 8.290 nan 0.000 0.405 71 R N 0.936 121.391 120.500 -0.075 0.000 2.081 71 R HA -0.049 4.291 4.340 -0.001 0.000 0.235 71 R C 1.903 178.167 176.300 -0.060 0.000 1.131 71 R CA 2.399 58.463 56.100 -0.060 0.000 0.960 71 R CB -1.305 28.971 30.300 -0.040 0.000 0.856 71 R HN 0.511 nan 8.270 nan 0.000 0.436 72 A N 0.274 123.061 122.820 -0.054 0.000 1.930 72 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 72 A C 2.126 179.658 177.584 -0.087 0.000 1.175 72 A CA 1.504 53.508 52.037 -0.055 0.000 0.627 72 A CB -0.443 18.533 19.000 -0.039 0.000 0.815 72 A HN 0.573 nan 8.150 nan 0.000 0.443 73 Q N -0.943 118.781 119.800 -0.125 0.000 2.079 73 Q HA -0.095 4.244 4.340 -0.001 0.000 0.200 73 Q C 2.211 178.100 176.000 -0.185 0.000 0.974 73 Q CA 1.591 57.269 55.803 -0.209 0.000 0.840 73 Q CB -0.272 28.266 28.738 -0.332 0.000 0.898 73 Q HN 0.719 nan 8.270 nan 0.000 0.430 74 M N 0.440 119.953 119.600 -0.144 0.000 2.108 74 M HA -0.214 4.266 4.480 -0.001 0.000 0.261 74 M C 1.593 177.845 176.300 -0.080 0.000 1.066 74 M CA 1.462 56.698 55.300 -0.106 0.000 1.107 74 M CB -0.508 32.047 32.600 -0.076 0.000 1.356 74 M HN 0.262 nan 8.290 nan 0.000 0.406 75 N N -0.282 118.376 118.700 -0.071 0.000 2.289 75 N HA -0.172 4.567 4.740 -0.001 0.000 0.184 75 N C 1.733 177.211 175.510 -0.054 0.000 1.016 75 N CA 0.821 53.840 53.050 -0.052 0.000 0.872 75 N CB -0.048 38.414 38.487 -0.042 0.000 0.973 75 N HN 0.524 nan 8.380 nan 0.000 0.433 76 Q N 0.725 120.481 119.800 -0.073 0.000 2.049 76 Q HA -0.007 4.333 4.340 -0.001 0.000 0.198 76 Q C 1.053 177.019 176.000 -0.058 0.000 0.971 76 Q CA 0.817 56.580 55.803 -0.066 0.000 0.833 76 Q CB 0.025 28.711 28.738 -0.087 0.000 0.896 76 Q HN 0.428 nan 8.270 nan 0.000 0.434 77 I N 2.576 123.104 120.570 -0.070 0.000 3.539 77 I HA -0.047 4.123 4.170 -0.001 0.000 0.297 77 I C 0.204 176.297 176.117 -0.039 0.000 1.284 77 I CA -0.337 60.932 61.300 -0.053 0.000 1.355 77 I CB -1.057 36.907 38.000 -0.060 0.000 1.144 77 I HN 0.178 nan 8.210 nan 0.000 0.495 78 Q N 0.000 119.780 119.800 -0.034 0.000 0.000 78 Q HA 0.000 4.340 4.340 -0.001 0.000 0.000 78 Q CA 0.000 55.788 55.803 -0.025 0.000 0.000 78 Q CB 0.000 28.726 28.738 -0.019 0.000 0.000 78 Q HN 0.000 nan 8.270 nan 0.000 0.000