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 2dx5_1_A DATA FIRST_RESID 10 DATA SEQUENCE LLEINETLVI QQRGVRVYDG EEKXXFDAGT LLLSTHRLIW RDQKNNECCM DATA SEQUENCE AIPLSQIVFI EEQAXXXXXX XKIVVHLHXX XXXXXXXXXX XSKNSYIRLS DATA SEQUENCE FKEHGQIEFY RRLSEEMTQR R 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.871 176.870 0.001 0.000 1.165 10 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 10 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 11 L N 1.013 122.233 121.223 -0.006 0.000 2.346 11 L HA 0.590 4.929 4.340 -0.003 0.000 0.274 11 L C 0.471 177.323 176.870 -0.030 0.000 1.007 11 L CA -0.338 54.493 54.840 -0.014 0.000 0.818 11 L CB 1.539 43.589 42.059 -0.014 0.000 1.284 11 L HN 0.153 nan 8.230 nan 0.000 0.424 12 E N 1.702 121.872 120.200 -0.049 0.000 2.351 12 E HA 0.379 4.728 4.350 -0.003 0.000 0.255 12 E C -0.229 176.320 176.600 -0.086 0.000 1.188 12 E CA -0.565 55.797 56.400 -0.063 0.000 0.940 12 E CB 0.812 30.466 29.700 -0.076 0.000 1.094 12 E HN 0.336 nan 8.360 nan 0.000 0.474 13 I N 1.740 122.265 120.570 -0.076 0.000 2.696 13 I HA -0.094 4.074 4.170 -0.003 0.000 0.284 13 I C 0.877 176.923 176.117 -0.119 0.000 1.129 13 I CA 0.121 61.378 61.300 -0.072 0.000 1.410 13 I CB -0.032 37.940 38.000 -0.046 0.000 1.399 13 I HN 0.373 nan 8.210 nan 0.000 0.579 14 N N 1.558 120.200 118.700 -0.098 0.000 2.857 14 N HA -0.241 4.497 4.740 -0.003 0.000 0.242 14 N C 0.040 175.407 175.510 -0.240 0.000 0.983 14 N CA 1.201 54.184 53.050 -0.111 0.000 0.934 14 N CB -1.060 37.381 38.487 -0.077 0.000 1.115 14 N HN 0.816 nan 8.380 nan 0.000 0.593 15 E N 1.108 121.142 120.200 -0.275 0.000 2.166 15 E HA 0.445 4.794 4.350 -0.003 0.000 0.275 15 E C -0.334 176.209 176.600 -0.095 0.000 0.941 15 E CA -0.350 55.857 56.400 -0.321 0.000 0.784 15 E CB 1.107 30.619 29.700 -0.312 0.000 1.115 15 E HN 0.249 nan 8.360 nan 0.000 0.399 16 T N 1.400 115.948 114.554 -0.011 0.000 2.906 16 T HA 0.407 4.755 4.350 -0.003 0.000 0.295 16 T C -0.119 174.598 174.700 0.028 0.000 1.075 16 T CA -0.911 61.195 62.100 0.009 0.000 1.005 16 T CB 1.071 69.949 68.868 0.016 0.000 1.136 16 T HN 0.494 nan 8.240 nan 0.000 0.498 17 L N 1.878 123.112 121.223 0.018 0.000 2.417 17 L HA 0.461 4.799 4.340 -0.003 0.000 0.268 17 L C 0.377 177.252 176.870 0.008 0.000 1.158 17 L CA -0.108 54.745 54.840 0.021 0.000 0.819 17 L CB 0.823 42.894 42.059 0.020 0.000 1.112 17 L HN 0.717 nan 8.230 nan 0.000 0.458 18 V N 4.312 124.223 119.914 -0.006 0.000 3.001 18 V HA 0.279 4.397 4.120 -0.003 0.000 0.228 18 V C 0.014 176.074 176.094 -0.057 0.000 1.204 18 V CA 0.306 62.580 62.300 -0.044 0.000 1.247 18 V CB 1.200 32.971 31.823 -0.085 0.000 1.093 18 V HN 0.703 nan 8.190 nan 0.000 0.504 19 I N -0.180 120.351 120.570 -0.065 0.000 2.842 19 I HA 0.610 4.779 4.170 -0.003 0.000 0.297 19 I C -1.325 174.851 176.117 0.098 0.000 1.380 19 I CA -0.866 60.423 61.300 -0.018 0.000 1.018 19 I CB 1.612 39.564 38.000 -0.081 0.000 1.311 19 I HN 0.341 nan 8.210 nan 0.000 0.439 20 Q N 4.003 123.893 119.800 0.149 0.000 2.322 20 Q HA 0.581 4.919 4.340 -0.003 0.000 0.265 20 Q C -1.435 174.721 176.000 0.261 0.000 0.985 20 Q CA -0.173 55.755 55.803 0.209 0.000 0.849 20 Q CB 1.750 30.562 28.738 0.123 0.000 1.274 20 Q HN 0.658 nan 8.270 nan 0.000 0.449 21 Q N 2.916 122.932 119.800 0.360 0.000 2.372 21 Q HA 0.494 4.832 4.340 -0.003 0.000 0.273 21 Q C -1.156 174.984 176.000 0.234 0.000 1.078 21 Q CA -0.580 55.419 55.803 0.327 0.000 0.806 21 Q CB 1.733 30.770 28.738 0.498 0.000 1.332 21 Q HN 0.909 nan 8.270 nan 0.000 0.435 22 R N -0.340 120.261 120.500 0.168 0.000 2.719 22 R HA 0.732 5.070 4.340 -0.003 0.000 0.233 22 R C 0.637 176.995 176.300 0.096 0.000 1.257 22 R CA -0.344 55.818 56.100 0.103 0.000 1.109 22 R CB 0.157 30.490 30.300 0.055 0.000 1.447 22 R HN 0.784 nan 8.270 nan 0.000 0.537 23 G N -0.249 108.588 108.800 0.062 0.000 2.225 23 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.267 23 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.267 23 G C -0.124 174.793 174.900 0.029 0.000 1.024 23 G CA 0.320 45.453 45.100 0.055 0.000 0.784 23 G HN 0.259 nan 8.290 nan 0.000 0.507 24 V N -0.250 119.685 119.914 0.035 0.000 2.743 24 V HA 0.681 4.799 4.120 -0.003 0.000 0.301 24 V C 0.858 176.959 176.094 0.012 0.000 1.057 24 V CA -0.397 61.833 62.300 -0.116 0.000 1.006 24 V CB 1.554 33.279 31.823 -0.162 0.000 1.024 24 V HN 0.450 nan 8.190 nan 0.000 0.473 25 R N 1.837 122.233 120.500 -0.174 0.000 2.750 25 R HA 0.768 5.107 4.340 -0.003 0.000 0.281 25 R C -1.765 174.293 176.300 -0.403 0.000 0.972 25 R CA -0.755 55.245 56.100 -0.167 0.000 0.912 25 R CB 2.413 32.621 30.300 -0.153 0.000 1.187 25 R HN 0.488 nan 8.270 nan 0.000 0.464 26 V N 3.277 122.892 119.914 -0.498 0.000 2.357 26 V HA 0.345 4.463 4.120 -0.003 0.000 0.281 26 V C -1.073 174.817 176.094 -0.342 0.000 1.015 26 V CA -0.936 61.085 62.300 -0.466 0.000 0.827 26 V CB 0.496 31.910 31.823 -0.681 0.000 1.018 26 V HN 0.612 nan 8.190 nan 0.000 0.432 27 Y N 1.640 121.880 120.300 -0.101 0.000 2.376 27 Y HA 0.421 4.970 4.550 -0.003 0.000 0.325 27 Y C 1.181 177.037 175.900 -0.074 0.000 1.199 27 Y CA -0.526 57.546 58.100 -0.047 0.000 1.206 27 Y CB 1.157 39.597 38.460 -0.035 0.000 1.229 27 Y HN 0.495 nan 8.280 nan 0.000 0.480 28 D N 1.240 121.686 120.400 0.077 0.000 2.162 28 D HA 0.033 4.671 4.640 -0.003 0.000 0.252 28 D C 1.391 177.625 176.300 -0.109 0.000 1.095 28 D CA 0.985 54.961 54.000 -0.040 0.000 0.928 28 D CB -0.501 40.267 40.800 -0.053 0.000 0.989 28 D HN 0.772 nan 8.370 nan 0.000 0.401 29 G N 0.179 108.907 108.800 -0.119 0.000 2.908 29 G HA2 0.057 4.016 3.960 -0.003 0.000 0.188 29 G HA3 0.057 4.016 3.960 -0.003 0.000 0.188 29 G C 0.189 175.067 174.900 -0.036 0.000 1.903 29 G CA -0.011 44.978 45.100 -0.185 0.000 0.883 29 G HN 0.039 nan 8.290 nan 0.000 0.515 30 E N 0.896 121.085 120.200 -0.017 0.000 2.179 30 E HA 0.497 4.846 4.350 -0.003 0.000 0.275 30 E C -0.874 175.750 176.600 0.040 0.000 0.945 30 E CA -0.273 56.120 56.400 -0.010 0.000 0.792 30 E CB 2.095 31.782 29.700 -0.021 0.000 1.125 30 E HN 0.276 nan 8.360 nan 0.000 0.397 31 E N 1.780 122.043 120.200 0.103 0.000 2.272 31 E HA 0.293 4.641 4.350 -0.003 0.000 0.269 31 E C -0.340 176.362 176.600 0.170 0.000 0.877 31 E CA -0.602 55.902 56.400 0.173 0.000 0.755 31 E CB 2.272 32.142 29.700 0.282 0.000 1.192 31 E HN 0.268 nan 8.360 nan 0.000 0.422 36 D N 1.331 121.549 120.400 -0.303 0.000 2.936 36 D HA 0.579 5.217 4.640 -0.003 0.000 0.238 36 D C -0.987 175.349 176.300 0.060 0.000 1.248 36 D CA -0.244 53.636 54.000 -0.199 0.000 0.903 36 D CB 2.342 43.157 40.800 0.024 0.000 1.544 36 D HN 0.939 nan 8.370 nan 0.000 0.543 37 A N 1.180 124.013 122.820 0.021 0.000 2.279 37 A HA 0.918 5.236 4.320 -0.003 0.000 0.303 37 A C 0.635 178.329 177.584 0.185 0.000 1.108 37 A CA 0.391 52.528 52.037 0.167 0.000 0.830 37 A CB 1.385 20.433 19.000 0.079 0.000 1.106 37 A HN 0.746 nan 8.150 nan 0.000 0.493 38 G N -1.113 107.779 108.800 0.153 0.000 2.491 38 G HA2 0.455 4.414 3.960 -0.003 0.000 0.183 38 G HA3 0.455 4.414 3.960 -0.003 0.000 0.183 38 G C -0.449 174.383 174.900 -0.113 0.000 1.221 38 G CA 0.361 45.378 45.100 -0.139 0.000 0.996 38 G HN 1.653 nan 8.290 nan 0.000 0.474 39 T N 0.601 114.931 114.554 -0.374 0.000 2.965 39 T HA 0.520 4.868 4.350 -0.003 0.000 0.306 39 T C -0.708 173.997 174.700 0.008 0.000 0.991 39 T CA -0.472 61.576 62.100 -0.086 0.000 1.001 39 T CB 0.824 69.652 68.868 -0.066 0.000 0.984 39 T HN 0.843 nan 8.240 nan 0.000 0.446 40 L N 5.846 127.271 121.223 0.338 0.000 2.367 40 L HA 0.590 4.929 4.340 -0.003 0.000 0.275 40 L C -0.861 176.221 176.870 0.354 0.000 1.129 40 L CA -0.447 54.657 54.840 0.440 0.000 0.839 40 L CB 0.931 43.102 42.059 0.186 0.000 1.133 40 L HN 0.751 nan 8.230 nan 0.000 0.453 41 L N 6.452 127.883 121.223 0.346 0.000 2.342 41 L HA 0.444 4.783 4.340 -0.003 0.000 0.276 41 L C -0.899 176.160 176.870 0.315 0.000 0.997 41 L CA -0.366 54.660 54.840 0.310 0.000 0.838 41 L CB 1.623 43.782 42.059 0.168 0.000 1.224 41 L HN 0.597 nan 8.230 nan 0.000 0.416 42 L N 4.743 126.161 121.223 0.325 0.000 2.399 42 L HA 0.875 5.213 4.340 -0.003 0.000 0.266 42 L C 0.077 176.992 176.870 0.075 0.000 1.114 42 L CA 0.763 55.707 54.840 0.173 0.000 0.804 42 L CB 1.583 43.605 42.059 -0.061 0.000 1.146 42 L HN 0.908 nan 8.230 nan 0.000 0.451 43 S N 0.036 115.778 115.700 0.071 0.000 2.705 43 S HA 0.388 4.856 4.470 -0.003 0.000 0.280 43 S C 0.686 175.336 174.600 0.083 0.000 1.174 43 S CA 0.012 58.254 58.200 0.069 0.000 0.823 43 S CB 0.904 64.156 63.200 0.087 0.000 1.162 43 S HN 0.805 nan 8.310 nan 0.000 0.487 44 T N -1.107 113.529 114.554 0.137 0.000 2.881 44 T HA -0.031 4.317 4.350 -0.003 0.000 0.270 44 T C 0.975 175.789 174.700 0.191 0.000 1.068 44 T CA 1.874 64.088 62.100 0.189 0.000 1.131 44 T CB -0.612 68.451 68.868 0.325 0.000 0.871 44 T HN 0.787 nan 8.240 nan 0.000 0.479 45 H N -0.226 118.852 119.070 0.015 0.000 3.266 45 H HA 0.520 5.075 4.556 -0.002 0.000 0.246 45 H C 0.688 176.035 175.328 0.032 0.000 0.998 45 H CA -0.331 55.729 56.048 0.020 0.000 1.152 45 H CB 0.682 30.454 29.762 0.018 0.000 1.466 45 H HN 0.210 nan 8.280 nan 0.000 0.481 46 R N 0.429 121.029 120.500 0.167 0.000 2.892 46 R HA 0.446 4.784 4.340 -0.003 0.000 0.265 46 R C -1.255 175.121 176.300 0.125 0.000 1.025 46 R CA -1.142 55.032 56.100 0.125 0.000 0.982 46 R CB 2.177 32.543 30.300 0.110 0.000 1.185 46 R HN -0.034 nan 8.270 nan 0.000 0.484 47 L N 3.111 124.413 121.223 0.132 0.000 2.417 47 L HA 0.433 4.771 4.340 -0.003 0.000 0.258 47 L C -1.032 175.951 176.870 0.189 0.000 1.088 47 L CA 0.020 54.960 54.840 0.168 0.000 0.975 47 L CB 0.194 42.343 42.059 0.150 0.000 1.341 47 L HN 0.478 nan 8.230 nan 0.000 0.431 48 I N 3.371 124.057 120.570 0.194 0.000 2.634 48 I HA 0.094 4.262 4.170 -0.003 0.000 0.284 48 I C -0.402 175.889 176.117 0.291 0.000 1.124 48 I CA 0.188 61.603 61.300 0.193 0.000 1.417 48 I CB 0.614 38.692 38.000 0.131 0.000 1.396 48 I HN 0.670 nan 8.210 nan 0.000 0.571 49 W N 7.688 129.009 121.300 0.036 0.000 2.631 49 W HA 0.411 5.070 4.660 -0.003 0.000 0.321 49 W C -1.139 175.381 176.519 0.001 0.000 1.004 49 W CA -0.925 56.429 57.345 0.014 0.000 1.291 49 W CB 1.215 30.673 29.460 -0.002 0.000 1.300 49 W HN 0.591 nan 8.180 nan 0.000 0.422 50 R N 2.856 122.979 120.500 -0.628 0.000 2.255 50 R HA 0.407 4.746 4.340 -0.003 0.000 0.326 50 R C -0.699 174.999 176.300 -1.003 0.000 0.986 50 R CA -0.609 55.124 56.100 -0.612 0.000 0.847 50 R CB 2.074 32.184 30.300 -0.316 0.000 1.111 50 R HN 0.174 nan 8.270 nan 0.000 0.452 51 D N 1.220 121.143 120.400 -0.795 0.000 2.377 51 D HA -0.057 4.581 4.640 -0.003 0.000 0.245 51 D C 1.213 177.303 176.300 -0.350 0.000 1.196 51 D CA -0.197 53.437 54.000 -0.610 0.000 0.962 51 D CB 1.212 41.839 40.800 -0.288 0.000 1.127 51 D HN 0.703 nan 8.370 nan 0.000 0.471 52 Q N 0.411 120.075 119.800 -0.227 0.000 2.123 52 Q HA -0.071 4.267 4.340 -0.003 0.000 0.199 52 Q C -0.118 175.813 176.000 -0.115 0.000 0.966 52 Q CA 1.042 56.758 55.803 -0.146 0.000 0.845 52 Q CB -0.006 28.675 28.738 -0.095 0.000 0.907 52 Q HN 0.149 nan 8.270 nan 0.000 0.439 53 K N 2.539 122.876 120.400 -0.105 0.000 2.183 53 K HA 0.060 4.379 4.320 -0.003 0.000 0.272 53 K C 0.023 176.572 176.600 -0.085 0.000 1.113 53 K CA 0.137 56.376 56.287 -0.081 0.000 0.949 53 K CB 0.419 32.880 32.500 -0.065 0.000 1.365 53 K HN 0.362 nan 8.250 nan 0.000 0.420 54 N N 2.274 120.925 118.700 -0.082 0.000 2.247 54 N HA -0.290 4.448 4.740 -0.003 0.000 0.189 54 N C 0.748 176.221 175.510 -0.060 0.000 1.009 54 N CA 1.419 54.422 53.050 -0.078 0.000 0.872 54 N CB -0.257 38.191 38.487 -0.066 0.000 0.980 54 N HN 0.381 nan 8.380 nan 0.000 0.436 55 N N 0.863 119.533 118.700 -0.049 0.000 2.096 55 N HA -0.221 4.517 4.740 -0.003 0.000 0.195 55 N C 0.372 175.861 175.510 -0.035 0.000 1.017 55 N CA 1.975 55.002 53.050 -0.038 0.000 0.870 55 N CB -0.344 38.123 38.487 -0.033 0.000 1.024 55 N HN 0.803 nan 8.380 nan 0.000 0.434 56 E N -0.909 119.267 120.200 -0.040 0.000 2.869 56 E HA 0.250 4.598 4.350 -0.003 0.000 0.207 56 E C -0.403 176.169 176.600 -0.046 0.000 0.986 56 E CA -0.617 55.764 56.400 -0.032 0.000 1.131 56 E CB -0.533 29.156 29.700 -0.019 0.000 1.098 56 E HN 0.161 nan 8.360 nan 0.000 0.459 57 C N 0.852 120.110 119.300 -0.069 0.000 2.665 57 C HA 0.164 4.623 4.460 -0.003 0.000 0.416 57 C C 0.600 175.534 174.990 -0.094 0.000 1.305 57 C CA 0.254 59.207 59.018 -0.108 0.000 1.903 57 C CB -0.999 26.673 27.740 -0.113 0.000 2.704 57 C HN 0.853 nan 8.230 nan 0.000 0.629 58 C N 7.026 126.241 119.300 -0.142 0.000 2.446 58 C HA -0.112 4.346 4.460 -0.003 0.000 0.272 58 C C 0.592 175.575 174.990 -0.011 0.000 0.882 58 C CA -0.092 58.872 59.018 -0.090 0.000 2.846 58 C CB -2.822 24.882 27.740 -0.059 0.000 1.653 58 C HN 0.961 nan 8.230 nan 0.000 0.373 59 M N 1.479 121.108 119.600 0.049 0.000 2.368 59 M HA 0.455 4.934 4.480 -0.003 0.000 0.146 59 M C 1.726 178.114 176.300 0.146 0.000 1.502 59 M CA 0.958 56.329 55.300 0.120 0.000 1.424 59 M CB -0.913 31.799 32.600 0.187 0.000 0.768 59 M HN 0.913 nan 8.290 nan 0.000 0.541 60 A N 1.677 124.622 122.820 0.209 0.000 2.586 60 A HA 0.239 4.557 4.320 -0.003 0.000 0.231 60 A C 0.242 177.915 177.584 0.148 0.000 1.055 60 A CA 0.504 52.636 52.037 0.158 0.000 0.756 60 A CB -0.745 18.335 19.000 0.133 0.000 0.988 60 A HN 0.697 nan 8.150 nan 0.000 0.509 61 I N -1.188 119.448 120.570 0.110 0.000 2.719 61 I HA 0.231 4.400 4.170 -0.003 0.000 0.319 61 I C -2.723 173.446 176.117 0.087 0.000 1.522 61 I CA -1.192 60.170 61.300 0.103 0.000 0.785 61 I CB 0.418 38.471 38.000 0.088 0.000 2.022 61 I HN 0.345 nan 8.210 nan 0.000 0.579 62 P HA 0.028 nan 4.420 nan 0.000 0.198 62 P C 0.525 177.865 177.300 0.067 0.000 1.020 62 P CA 0.510 63.651 63.100 0.069 0.000 0.835 62 P CB 0.188 31.928 31.700 0.067 0.000 0.659 63 L N -0.484 120.778 121.223 0.065 0.000 3.760 63 L HA -0.254 4.084 4.340 -0.003 0.000 0.604 63 L C 0.348 177.239 176.870 0.036 0.000 1.108 63 L CA 1.049 55.921 54.840 0.054 0.000 0.941 63 L CB -1.772 40.328 42.059 0.068 0.000 1.244 63 L HN 0.659 nan 8.230 nan 0.000 0.789 64 S N -1.782 113.932 115.700 0.023 0.000 3.505 64 S HA -0.071 4.397 4.470 -0.003 0.000 0.095 64 S C 0.715 175.317 174.600 0.004 0.000 0.745 64 S CA 0.096 58.301 58.200 0.008 0.000 1.451 64 S CB -0.312 62.897 63.200 0.015 0.000 0.818 64 S HN 0.578 nan 8.310 nan 0.000 0.657 65 Q N 1.517 121.323 119.800 0.010 0.000 2.423 65 Q HA 0.392 4.730 4.340 -0.003 0.000 0.231 65 Q C 0.805 176.815 176.000 0.017 0.000 0.894 65 Q CA 0.346 56.142 55.803 -0.012 0.000 0.938 65 Q CB 0.309 29.032 28.738 -0.025 0.000 1.079 65 Q HN 0.803 nan 8.270 nan 0.000 0.552 66 I N 0.816 121.415 120.570 0.049 0.000 2.907 66 I HA -0.074 4.094 4.170 -0.003 0.000 0.285 66 I C 1.050 177.230 176.117 0.105 0.000 1.189 66 I CA 0.394 61.745 61.300 0.085 0.000 1.376 66 I CB -0.198 37.848 38.000 0.078 0.000 1.420 66 I HN -0.153 nan 8.210 nan 0.000 0.544 67 V N 7.022 127.022 119.914 0.143 0.000 2.307 67 V HA -0.061 4.057 4.120 -0.003 0.000 0.245 67 V C 0.652 176.908 176.094 0.270 0.000 1.045 67 V CA 1.645 64.041 62.300 0.159 0.000 1.024 67 V CB -0.656 31.254 31.823 0.146 0.000 0.651 67 V HN 0.807 nan 8.190 nan 0.000 0.449 68 F N 0.400 120.413 119.950 0.105 0.000 2.628 68 F HA 0.636 5.163 4.527 -0.001 0.000 0.309 68 F C -1.198 174.717 175.800 0.192 0.000 1.108 68 F CA -2.094 55.964 58.000 0.096 0.000 0.971 68 F CB 1.599 40.611 39.000 0.021 0.000 1.279 68 F HN -0.047 nan 8.300 nan 0.000 0.441 69 I N 2.188 122.406 120.570 -0.587 0.000 2.846 69 I HA 0.805 4.973 4.170 -0.003 0.000 0.307 69 I C -1.223 174.453 176.117 -0.735 0.000 1.053 69 I CA -0.528 60.496 61.300 -0.460 0.000 1.050 69 I CB 1.636 39.522 38.000 -0.191 0.000 1.239 69 I HN 0.860 nan 8.210 nan 0.000 0.439 70 E N 2.687 122.728 120.200 -0.264 0.000 2.425 70 E HA 0.554 4.902 4.350 -0.003 0.000 0.272 70 E C -1.608 175.021 176.600 0.048 0.000 1.061 70 E CA -0.963 55.403 56.400 -0.056 0.000 0.877 70 E CB 1.679 31.268 29.700 -0.185 0.000 1.590 70 E HN 0.672 nan 8.360 nan 0.000 0.462 71 E N -0.054 120.102 120.200 -0.072 0.000 2.221 71 E HA 0.192 4.541 4.350 -0.003 0.000 0.268 71 E C -0.063 176.475 176.600 -0.102 0.000 0.933 71 E CA -0.525 55.792 56.400 -0.137 0.000 0.809 71 E CB 2.492 32.019 29.700 -0.289 0.000 1.190 71 E HN 0.556 nan 8.360 nan 0.000 0.406 72 Q N 0.968 120.714 119.800 -0.091 0.000 2.499 72 Q HA 0.293 4.631 4.340 -0.003 0.000 0.213 72 Q C -0.229 175.727 176.000 -0.073 0.000 0.929 72 Q CA 0.547 56.299 55.803 -0.085 0.000 0.904 72 Q CB 0.734 29.415 28.738 -0.095 0.000 1.052 72 Q HN 0.548 nan 8.270 nan 0.000 0.589 82 I N 3.053 123.721 120.570 0.164 0.000 2.336 82 I HA 0.321 4.490 4.170 -0.003 0.000 0.292 82 I C -0.785 175.359 176.117 0.044 0.000 0.991 82 I CA -0.681 60.711 61.300 0.153 0.000 1.227 82 I CB 1.608 39.810 38.000 0.337 0.000 1.366 82 I HN 0.577 nan 8.210 nan 0.000 0.466 83 V N 7.715 127.607 119.914 -0.037 0.000 2.617 83 V HA 0.479 4.597 4.120 -0.003 0.000 0.298 83 V C -0.055 175.937 176.094 -0.169 0.000 1.048 83 V CA -0.634 61.570 62.300 -0.160 0.000 0.964 83 V CB 1.731 33.339 31.823 -0.358 0.000 1.004 83 V HN 0.507 nan 8.190 nan 0.000 0.466 84 V N 3.447 123.253 119.914 -0.179 0.000 2.488 84 V HA 0.332 4.451 4.120 -0.003 0.000 0.293 84 V C -0.534 175.505 176.094 -0.092 0.000 1.027 84 V CA -0.596 61.645 62.300 -0.099 0.000 0.862 84 V CB 1.418 33.235 31.823 -0.009 0.000 1.008 84 V HN 0.878 nan 8.190 nan 0.000 0.428 85 H N 6.281 125.411 119.070 0.100 0.000 2.914 85 H HA 0.185 4.740 4.556 -0.002 0.000 0.264 85 H C 0.595 176.016 175.328 0.155 0.000 1.433 85 H CA -0.298 55.864 56.048 0.189 0.000 1.342 85 H CB 0.964 30.841 29.762 0.192 0.000 1.582 85 H HN 0.507 nan 8.280 nan 0.000 0.525 86 L N 0.423 121.764 121.223 0.197 0.000 2.141 86 L HA -0.091 4.247 4.340 -0.003 0.000 0.209 86 L C 1.552 178.516 176.870 0.156 0.000 1.094 86 L CA 1.304 56.234 54.840 0.150 0.000 0.763 86 L CB -0.720 41.407 42.059 0.113 0.000 0.908 86 L HN 0.572 nan 8.230 nan 0.000 0.437 102 K N 2.675 123.050 120.400 -0.042 0.000 2.340 102 K HA 0.537 4.855 4.320 -0.003 0.000 0.244 102 K C -0.965 175.592 176.600 -0.072 0.000 0.973 102 K CA -0.831 55.421 56.287 -0.059 0.000 0.828 102 K CB 0.979 33.439 32.500 -0.066 0.000 1.226 102 K HN 0.445 nan 8.250 nan 0.000 0.437 103 N N 0.306 118.942 118.700 -0.106 0.000 2.518 103 N HA -0.004 4.734 4.740 -0.003 0.000 0.266 103 N C -0.165 175.264 175.510 -0.135 0.000 1.196 103 N CA 0.006 52.951 53.050 -0.175 0.000 0.947 103 N CB 1.316 39.639 38.487 -0.275 0.000 1.098 103 N HN 0.382 nan 8.380 nan 0.000 0.450 104 S N 0.447 116.081 115.700 -0.110 0.000 2.446 104 S HA 0.019 4.488 4.470 -0.003 0.000 0.225 104 S C 0.078 174.789 174.600 0.185 0.000 1.016 104 S CA 0.557 58.825 58.200 0.114 0.000 0.943 104 S CB -0.508 62.893 63.200 0.336 0.000 0.786 104 S HN 0.817 nan 8.310 nan 0.000 0.508 105 Y N 0.064 120.370 120.300 0.011 0.000 2.818 105 Y HA 0.810 5.359 4.550 -0.003 0.000 0.322 105 Y C -0.863 174.985 175.900 -0.086 0.000 1.323 105 Y CA -2.220 55.819 58.100 -0.101 0.000 1.090 105 Y CB 0.667 38.882 38.460 -0.409 0.000 1.328 105 Y HN 0.013 nan 8.280 nan 0.000 0.482 106 I N -0.230 120.422 120.570 0.136 0.000 2.969 106 I HA 0.837 5.005 4.170 -0.003 0.000 0.307 106 I C -1.164 175.033 176.117 0.134 0.000 1.149 106 I CA -1.481 59.857 61.300 0.062 0.000 1.008 106 I CB 2.833 40.815 38.000 -0.030 0.000 1.232 106 I HN 0.917 nan 8.210 nan 0.000 0.435 107 R N 4.522 125.093 120.500 0.119 0.000 2.795 107 R HA 0.810 5.148 4.340 -0.003 0.000 0.275 107 R C -2.045 174.288 176.300 0.054 0.000 0.981 107 R CA -1.001 55.147 56.100 0.080 0.000 0.917 107 R CB 2.076 32.425 30.300 0.082 0.000 1.202 107 R HN 0.774 nan 8.270 nan 0.000 0.469 108 L N 1.878 123.081 121.223 -0.034 0.000 2.333 108 L HA 0.466 4.805 4.340 -0.003 0.000 0.280 108 L C -0.543 176.230 176.870 -0.161 0.000 1.004 108 L CA -1.014 53.718 54.840 -0.180 0.000 0.820 108 L CB 2.108 43.958 42.059 -0.348 0.000 1.247 108 L HN 0.697 nan 8.230 nan 0.000 0.416 109 S N 2.246 117.863 115.700 -0.139 0.000 2.489 109 S HA 0.600 5.068 4.470 -0.003 0.000 0.291 109 S C -0.631 173.818 174.600 -0.252 0.000 1.151 109 S CA -0.348 57.821 58.200 -0.053 0.000 1.082 109 S CB 0.920 64.203 63.200 0.139 0.000 1.019 109 S HN 0.299 nan 8.310 nan 0.000 0.492 110 F N 2.568 122.518 119.950 -0.000 0.000 2.310 110 F HA 0.376 4.901 4.527 -0.003 0.000 0.365 110 F C 1.268 177.073 175.800 0.009 0.000 1.080 110 F CA -0.570 57.427 58.000 -0.004 0.000 1.187 110 F CB 0.807 39.803 39.000 -0.007 0.000 1.465 110 F HN 0.583 nan 8.300 nan 0.000 0.496 111 K N 1.814 122.278 120.400 0.106 0.000 1.984 111 K HA -0.116 4.202 4.320 -0.003 0.000 0.209 111 K C 0.616 177.252 176.600 0.059 0.000 1.046 111 K CA 1.039 57.368 56.287 0.070 0.000 0.934 111 K CB 0.054 32.576 32.500 0.038 0.000 0.717 111 K HN 0.528 nan 8.250 nan 0.000 0.438 112 E N 1.886 122.107 120.200 0.036 0.000 2.217 112 E HA -0.033 4.315 4.350 -0.003 0.000 0.279 112 E C -0.725 175.858 176.600 -0.029 0.000 1.068 112 E CA -0.508 55.836 56.400 -0.093 0.000 0.882 112 E CB 0.310 29.955 29.700 -0.093 0.000 1.039 112 E HN 0.306 nan 8.360 nan 0.000 0.418 113 H N 2.821 121.953 119.070 0.103 0.000 3.209 113 H HA -0.013 4.542 4.556 -0.003 0.000 0.297 113 H C 0.532 175.908 175.328 0.081 0.000 0.936 113 H CA 0.672 56.768 56.048 0.080 0.000 1.392 113 H CB 0.336 30.125 29.762 0.046 0.000 1.349 113 H HN 0.741 nan 8.280 nan 0.000 0.568 114 G N 2.651 111.538 108.800 0.146 0.000 4.755 114 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.220 114 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.220 114 G C -0.173 174.544 174.900 -0.306 0.000 0.675 114 G CA -0.370 44.753 45.100 0.038 0.000 1.040 114 G HN 0.711 nan 8.290 nan 0.000 0.727 115 Q N 0.907 120.494 119.800 -0.355 0.000 2.260 115 Q HA 0.552 4.890 4.340 -0.003 0.000 0.242 115 Q C 1.528 177.405 176.000 -0.206 0.000 0.932 115 Q CA 0.515 55.999 55.803 -0.531 0.000 0.891 115 Q CB 0.740 29.314 28.738 -0.273 0.000 1.222 115 Q HN 1.345 nan 8.270 nan 0.000 0.453 116 I N -1.295 119.199 120.570 -0.126 0.000 5.405 116 I HA -0.368 3.800 4.170 -0.003 0.000 0.184 116 I C 0.175 176.319 176.117 0.045 0.000 1.786 116 I CA 2.169 63.480 61.300 0.018 0.000 1.490 116 I CB -1.661 36.322 38.000 -0.028 0.000 3.212 116 I HN 0.793 nan 8.210 nan 0.000 0.244 117 E N -0.352 119.854 120.200 0.011 0.000 2.340 117 E HA 0.219 4.567 4.350 -0.003 0.000 0.198 117 E C 1.546 178.150 176.600 0.007 0.000 0.961 117 E CA 0.783 57.190 56.400 0.011 0.000 0.905 117 E CB 0.015 29.721 29.700 0.010 0.000 0.884 117 E HN 0.638 nan 8.360 nan 0.000 0.491 118 F N -0.081 119.808 119.950 -0.102 0.000 2.219 118 F HA -0.093 4.432 4.527 -0.003 0.000 0.294 118 F C 2.140 177.943 175.800 0.006 0.000 1.086 118 F CA 0.769 58.731 58.000 -0.063 0.000 1.330 118 F CB 0.090 38.979 39.000 -0.186 0.000 1.047 118 F HN 0.005 nan 8.300 nan 0.000 0.495 119 Y N 1.035 121.408 120.300 0.121 0.000 2.181 119 Y HA -0.216 4.333 4.550 -0.003 0.000 0.288 119 Y C 2.494 178.410 175.900 0.027 0.000 1.146 119 Y CA 1.734 59.886 58.100 0.087 0.000 1.164 119 Y CB -0.384 38.091 38.460 0.025 0.000 0.982 119 Y HN -0.102 nan 8.280 nan 0.000 0.515 120 R N -0.410 120.138 120.500 0.080 0.000 2.070 120 R HA -0.123 4.216 4.340 -0.003 0.000 0.233 120 R C 2.252 178.487 176.300 -0.109 0.000 1.137 120 R CA 1.556 57.648 56.100 -0.013 0.000 0.945 120 R CB -0.161 30.160 30.300 0.034 0.000 0.845 120 R HN 0.174 nan 8.270 nan 0.000 0.430 121 R N 0.623 121.044 120.500 -0.132 0.000 2.189 121 R HA -0.044 4.294 4.340 -0.003 0.000 0.218 121 R C 2.135 178.313 176.300 -0.204 0.000 1.074 121 R CA 0.684 56.673 56.100 -0.185 0.000 0.991 121 R CB -0.459 29.685 30.300 -0.259 0.000 0.883 121 R HN 0.331 nan 8.270 nan 0.000 0.457 122 L N 0.079 121.187 121.223 -0.191 0.000 2.162 122 L HA -0.049 4.289 4.340 -0.003 0.000 0.205 122 L C 2.308 179.095 176.870 -0.139 0.000 1.086 122 L CA 0.856 55.630 54.840 -0.110 0.000 0.778 122 L CB -0.125 41.974 42.059 0.067 0.000 0.928 122 L HN 0.118 nan 8.230 nan 0.000 0.446 123 S N -0.224 115.329 115.700 -0.245 0.000 2.345 123 S HA -0.193 4.276 4.470 -0.003 0.000 0.219 123 S C 1.697 176.224 174.600 -0.121 0.000 1.031 123 S CA 1.319 59.382 58.200 -0.228 0.000 0.984 123 S CB -0.135 62.850 63.200 -0.359 0.000 0.874 123 S HN 0.451 nan 8.310 nan 0.000 0.451 124 E N 0.231 120.362 120.200 -0.114 0.000 2.070 124 E HA -0.230 4.118 4.350 -0.003 0.000 0.197 124 E C 2.179 178.740 176.600 -0.065 0.000 1.004 124 E CA 1.658 58.014 56.400 -0.073 0.000 0.805 124 E CB -0.194 29.465 29.700 -0.067 0.000 0.744 124 E HN 0.456 nan 8.360 nan 0.000 0.451 125 E N 0.481 120.636 120.200 -0.075 0.000 2.072 125 E HA -0.118 4.231 4.350 -0.003 0.000 0.190 125 E C 1.872 178.437 176.600 -0.058 0.000 0.982 125 E CA 0.724 57.085 56.400 -0.065 0.000 0.803 125 E CB -0.105 29.555 29.700 -0.065 0.000 0.755 125 E HN 0.163 nan 8.360 nan 0.000 0.453 126 M N 0.664 120.235 119.600 -0.048 0.000 2.159 126 M HA -0.157 4.322 4.480 -0.003 0.000 0.263 126 M C 1.852 178.140 176.300 -0.020 0.000 1.063 126 M CA 2.380 57.664 55.300 -0.026 0.000 1.110 126 M CB -0.850 31.744 32.600 -0.010 0.000 1.374 126 M HN 0.238 nan 8.290 nan 0.000 0.411 127 T N -1.478 113.064 114.554 -0.020 0.000 2.867 127 T HA -0.124 4.224 4.350 -0.003 0.000 0.268 127 T C 1.377 176.064 174.700 -0.022 0.000 1.057 127 T CA 1.135 63.230 62.100 -0.008 0.000 1.136 127 T CB -0.373 68.494 68.868 -0.002 0.000 0.874 127 T HN 0.393 nan 8.240 nan 0.000 0.466 128 Q N 0.209 119.985 119.800 -0.039 0.000 2.247 128 Q HA 0.325 4.663 4.340 -0.003 0.000 0.205 128 Q C 0.676 176.633 176.000 -0.073 0.000 0.896 128 Q CA 0.069 55.843 55.803 -0.048 0.000 0.950 128 Q CB 0.221 28.930 28.738 -0.048 0.000 1.054 128 Q HN 0.199 nan 8.270 nan 0.000 0.482 129 R N 1.225 121.681 120.500 -0.072 0.000 3.752 129 R HA 0.258 4.596 4.340 -0.003 0.000 0.291 129 R C -0.569 175.698 176.300 -0.056 0.000 1.433 129 R CA -0.067 55.975 56.100 -0.096 0.000 1.518 129 R CB 0.082 30.326 30.300 -0.093 0.000 1.413 129 R HN 0.058 nan 8.270 nan 0.000 0.676 130 R N 0.000 120.473 120.500 -0.045 0.000 2.786 130 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 130 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 130 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 130 R HN 0.000 nan 8.270 nan 0.000 0.535