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 3bz2_1_E DATA FIRST_RESID 3 DATA SEQUENCE GTTGERPFSD IITSVRYWVI HSITIPALFI AGWLFVSTGL AYDVFGTPRP DATA SEQUENCE DSYYAQEQRS IPLVTDRFEA KQQVETFLEQ LK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 3 G C 0.000 174.902 174.900 0.003 0.000 0.946 3 G CA 0.000 45.102 45.100 0.004 0.000 0.502 4 T N 0.426 114.979 114.554 -0.001 0.000 2.821 4 T HA 0.738 5.088 4.350 -0.001 0.000 0.306 4 T C -0.573 174.121 174.700 -0.009 0.000 1.313 4 T CA 0.104 62.200 62.100 -0.006 0.000 1.012 4 T CB 2.260 71.122 68.868 -0.010 0.000 1.298 4 T HN 0.550 nan 8.240 nan 0.000 0.502 5 T N -1.845 112.699 114.554 -0.017 0.000 2.787 5 T HA 0.609 4.959 4.350 -0.001 0.000 0.297 5 T C 1.479 176.159 174.700 -0.033 0.000 1.221 5 T CA -0.259 61.829 62.100 -0.020 0.000 1.006 5 T CB 1.110 69.968 68.868 -0.017 0.000 1.328 5 T HN 0.676 nan 8.240 nan 0.000 0.509 6 G N 0.101 108.881 108.800 -0.034 0.000 2.469 6 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.220 6 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.220 6 G C 0.265 175.127 174.900 -0.064 0.000 1.136 6 G CA 0.719 45.794 45.100 -0.042 0.000 0.759 6 G HN 0.825 nan 8.290 nan 0.000 0.562 7 E N 0.054 120.203 120.200 -0.085 0.000 2.568 7 E HA 0.108 4.458 4.350 -0.001 0.000 0.262 7 E C 0.714 177.214 176.600 -0.167 0.000 0.961 7 E CA -0.030 56.285 56.400 -0.141 0.000 0.945 7 E CB 0.371 29.959 29.700 -0.186 0.000 0.924 7 E HN 0.355 nan 8.360 nan 0.000 0.467 8 R N 4.809 125.197 120.500 -0.186 0.000 2.345 8 R HA 0.068 4.408 4.340 -0.001 0.000 0.331 8 R C -2.025 174.132 176.300 -0.237 0.000 1.067 8 R CA -1.608 54.392 56.100 -0.167 0.000 0.962 8 R CB -0.051 30.171 30.300 -0.130 0.000 0.987 8 R HN 0.255 nan 8.270 nan 0.000 0.451 9 P HA -0.175 nan 4.420 nan 0.000 0.231 9 P C -0.012 177.230 177.300 -0.096 0.000 1.048 9 P CA 0.501 63.530 63.100 -0.119 0.000 0.925 9 P CB -0.175 31.497 31.700 -0.047 0.000 0.852 10 F N 1.607 121.519 119.950 -0.063 0.000 2.065 10 F HA -0.384 4.143 4.527 -0.000 0.000 0.290 10 F C 2.497 178.223 175.800 -0.123 0.000 1.079 10 F CA 2.358 60.298 58.000 -0.100 0.000 1.261 10 F CB -1.562 37.385 39.000 -0.088 0.000 0.968 10 F HN 0.254 nan 8.300 nan 0.000 0.496 11 S N -0.262 115.507 115.700 0.115 0.000 2.378 11 S HA -0.291 4.178 4.470 -0.001 0.000 0.229 11 S C 1.750 176.345 174.600 -0.008 0.000 1.052 11 S CA 1.750 59.972 58.200 0.037 0.000 1.084 11 S CB -0.637 62.583 63.200 0.034 0.000 0.950 11 S HN 0.448 nan 8.310 nan 0.000 0.440 12 D N 1.150 121.539 120.400 -0.019 0.000 2.104 12 D HA -0.080 4.559 4.640 -0.001 0.000 0.194 12 D C 1.965 178.226 176.300 -0.065 0.000 0.994 12 D CA 1.139 55.121 54.000 -0.031 0.000 0.830 12 D CB -0.351 40.428 40.800 -0.034 0.000 0.959 12 D HN 0.401 nan 8.370 nan 0.000 0.452 13 I N 1.048 121.555 120.570 -0.105 0.000 2.252 13 I HA -0.208 3.961 4.170 -0.001 0.000 0.245 13 I C 2.114 177.964 176.117 -0.445 0.000 1.102 13 I CA 0.560 61.754 61.300 -0.176 0.000 1.385 13 I CB -0.188 37.724 38.000 -0.146 0.000 1.064 13 I HN -0.029 nan 8.210 nan 0.000 0.414 14 I N 0.805 121.090 120.570 -0.475 0.000 3.083 14 I HA -0.146 4.023 4.170 -0.001 0.000 0.273 14 I C 1.909 177.861 176.117 -0.274 0.000 1.297 14 I CA 1.451 62.336 61.300 -0.693 0.000 1.452 14 I CB -1.483 36.319 38.000 -0.331 0.000 1.078 14 I HN 0.276 nan 8.210 nan 0.000 0.484 15 T N -0.482 114.006 114.554 -0.110 0.000 2.990 15 T HA 0.046 4.396 4.350 -0.001 0.000 0.249 15 T C 0.996 175.775 174.700 0.132 0.000 1.039 15 T CA 0.089 62.254 62.100 0.109 0.000 1.036 15 T CB 0.132 69.041 68.868 0.070 0.000 0.994 15 T HN 0.429 nan 8.240 nan 0.000 0.489 16 S N 2.326 118.039 115.700 0.023 0.000 2.515 16 S HA 0.110 4.580 4.470 -0.001 0.000 0.285 16 S C 1.461 176.159 174.600 0.163 0.000 1.265 16 S CA -0.600 57.644 58.200 0.074 0.000 1.079 16 S CB 0.693 63.917 63.200 0.040 0.000 0.877 16 S HN 0.068 nan 8.310 nan 0.000 0.493 17 V N 3.940 123.975 119.914 0.201 0.000 2.720 17 V HA -0.148 3.972 4.120 -0.001 0.000 0.256 17 V C 2.881 179.102 176.094 0.211 0.000 1.082 17 V CA 1.796 64.256 62.300 0.266 0.000 1.101 17 V CB -1.076 30.856 31.823 0.182 0.000 0.693 17 V HN 0.891 nan 8.190 nan 0.000 0.479 18 R N -0.527 120.055 120.500 0.137 0.000 2.070 18 R HA -0.208 4.132 4.340 -0.001 0.000 0.233 18 R C 2.317 178.676 176.300 0.098 0.000 1.137 18 R CA 2.204 58.362 56.100 0.097 0.000 0.945 18 R CB -0.619 29.720 30.300 0.065 0.000 0.845 18 R HN 0.596 nan 8.270 nan 0.000 0.430 19 Y N 0.017 120.288 120.300 -0.048 0.000 2.002 19 Y HA -0.346 4.204 4.550 -0.001 0.000 0.268 19 Y C 2.084 177.964 175.900 -0.032 0.000 1.177 19 Y CA 2.604 60.624 58.100 -0.135 0.000 1.111 19 Y CB -0.899 37.259 38.460 -0.503 0.000 0.952 19 Y HN 0.146 nan 8.280 nan 0.000 0.491 20 W N -0.793 120.698 121.300 0.319 0.000 2.358 20 W HA -0.188 4.471 4.660 -0.001 0.000 0.303 20 W C 2.430 178.986 176.519 0.063 0.000 1.208 20 W CA 1.157 58.622 57.345 0.199 0.000 1.274 20 W CB -0.821 28.763 29.460 0.207 0.000 1.138 20 W HN -0.122 nan 8.180 nan 0.000 0.515 21 V N 0.950 121.019 119.914 0.257 0.000 2.469 21 V HA -0.313 3.806 4.120 -0.001 0.000 0.251 21 V C 1.713 177.830 176.094 0.037 0.000 1.064 21 V CA 1.684 64.062 62.300 0.129 0.000 1.066 21 V CB -0.676 31.202 31.823 0.093 0.000 0.667 21 V HN 0.231 nan 8.190 nan 0.000 0.461 22 I N -0.940 119.610 120.570 -0.034 0.000 2.364 22 I HA -0.097 4.073 4.170 -0.001 0.000 0.241 22 I C 2.340 178.289 176.117 -0.280 0.000 1.082 22 I CA 1.228 62.416 61.300 -0.186 0.000 1.401 22 I CB -0.557 37.264 38.000 -0.299 0.000 1.126 22 I HN 0.267 nan 8.210 nan 0.000 0.429 23 H N 0.610 119.513 119.070 -0.278 0.000 2.524 23 H HA -0.051 4.505 4.556 -0.000 0.000 0.282 23 H C 2.428 177.774 175.328 0.031 0.000 1.016 23 H CA 1.226 57.156 56.048 -0.196 0.000 1.270 23 H CB -0.133 29.351 29.762 -0.464 0.000 1.394 23 H HN 0.327 nan 8.280 nan 0.000 0.568 24 S N -0.093 115.724 115.700 0.195 0.000 2.447 24 S HA -0.097 4.373 4.470 -0.001 0.000 0.233 24 S C 1.859 176.505 174.600 0.076 0.000 1.006 24 S CA 1.023 59.325 58.200 0.171 0.000 0.957 24 S CB -0.274 63.017 63.200 0.153 0.000 0.773 24 S HN 0.403 nan 8.310 nan 0.000 0.507 25 I N 2.214 122.801 120.570 0.028 0.000 2.385 25 I HA -0.065 4.104 4.170 -0.001 0.000 0.244 25 I C 3.099 179.208 176.117 -0.013 0.000 1.089 25 I CA 1.228 62.525 61.300 -0.005 0.000 1.410 25 I CB -1.193 36.786 38.000 -0.035 0.000 1.117 25 I HN 0.432 nan 8.210 nan 0.000 0.429 26 T N 0.688 115.203 114.554 -0.066 0.000 2.652 26 T HA -0.170 4.180 4.350 -0.001 0.000 0.267 26 T C 1.922 176.641 174.700 0.032 0.000 1.039 26 T CA 1.347 63.407 62.100 -0.067 0.000 1.153 26 T CB -0.846 67.889 68.868 -0.222 0.000 0.863 26 T HN 0.199 nan 8.240 nan 0.000 0.428 27 I N 2.278 122.904 120.570 0.094 0.000 2.069 27 I HA -0.104 4.066 4.170 -0.001 0.000 0.237 27 I C -0.357 175.855 176.117 0.158 0.000 1.053 27 I CA 1.656 63.051 61.300 0.159 0.000 1.311 27 I CB -1.312 36.815 38.000 0.211 0.000 1.030 27 I HN 0.250 nan 8.210 nan 0.000 0.398 28 P HA -0.176 nan 4.420 nan 0.000 0.219 28 P C 1.364 178.747 177.300 0.139 0.000 1.146 28 P CA 1.710 64.864 63.100 0.090 0.000 0.808 28 P CB -0.057 31.648 31.700 0.009 0.000 0.779 29 A N -0.257 122.621 122.820 0.097 0.000 1.841 29 A HA -0.215 4.105 4.320 -0.001 0.000 0.216 29 A C 2.205 179.859 177.584 0.117 0.000 1.199 29 A CA 1.662 53.747 52.037 0.080 0.000 0.621 29 A CB -1.665 17.357 19.000 0.037 0.000 0.835 29 A HN 0.099 nan 8.150 nan 0.000 0.445 30 L N -2.189 119.106 121.223 0.119 0.000 2.043 30 L HA -0.226 4.114 4.340 -0.001 0.000 0.212 30 L C 2.516 179.486 176.870 0.166 0.000 1.075 30 L CA 1.943 56.851 54.840 0.114 0.000 0.752 30 L CB -0.588 41.533 42.059 0.104 0.000 0.891 30 L HN 0.543 nan 8.230 nan 0.000 0.432 31 F N 0.942 120.944 119.950 0.087 0.000 2.026 31 F HA -0.299 4.228 4.527 -0.001 0.000 0.296 31 F C 2.410 178.312 175.800 0.170 0.000 1.133 31 F CA 1.964 60.041 58.000 0.128 0.000 1.188 31 F CB -0.183 38.887 39.000 0.118 0.000 0.968 31 F HN -0.125 nan 8.300 nan 0.000 0.476 32 I N 0.350 121.210 120.570 0.482 0.000 2.399 32 I HA -0.378 3.791 4.170 -0.001 0.000 0.254 32 I C 2.546 178.809 176.117 0.243 0.000 1.146 32 I CA 1.061 62.550 61.300 0.315 0.000 1.412 32 I CB -1.084 37.002 38.000 0.143 0.000 1.076 32 I HN 0.307 nan 8.210 nan 0.000 0.432 33 A N 1.243 124.170 122.820 0.177 0.000 1.841 33 A HA -0.079 4.240 4.320 -0.001 0.000 0.214 33 A C 2.523 180.199 177.584 0.153 0.000 1.195 33 A CA 1.805 53.919 52.037 0.128 0.000 0.611 33 A CB -1.521 17.518 19.000 0.064 0.000 0.835 33 A HN 0.417 nan 8.150 nan 0.000 0.443 34 G N -1.242 107.617 108.800 0.100 0.000 2.440 34 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.218 34 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.218 34 G C 1.462 176.457 174.900 0.159 0.000 1.154 34 G CA 1.071 46.230 45.100 0.099 0.000 0.767 34 G HN 0.630 nan 8.290 nan 0.000 0.552 35 W N 1.369 122.636 121.300 -0.056 0.000 2.311 35 W HA -0.117 4.543 4.660 -0.001 0.000 0.326 35 W C 2.274 178.816 176.519 0.037 0.000 1.239 35 W CA 1.496 58.824 57.345 -0.028 0.000 1.258 35 W CB -0.873 28.613 29.460 0.043 0.000 1.165 35 W HN 0.218 nan 8.180 nan 0.000 0.466 36 L N 0.018 121.541 121.223 0.499 0.000 2.129 36 L HA -0.285 4.054 4.340 -0.001 0.000 0.212 36 L C 2.635 179.647 176.870 0.237 0.000 1.087 36 L CA 1.760 56.809 54.840 0.348 0.000 0.757 36 L CB -1.264 40.943 42.059 0.246 0.000 0.896 36 L HN -0.077 nan 8.230 nan 0.000 0.434 37 F N 0.273 120.250 119.950 0.046 0.000 2.120 37 F HA -0.224 4.303 4.527 -0.001 0.000 0.300 37 F C 2.128 177.883 175.800 -0.074 0.000 1.095 37 F CA 1.609 59.604 58.000 -0.009 0.000 1.249 37 F CB -0.385 38.608 39.000 -0.012 0.000 0.995 37 F HN -0.224 nan 8.300 nan 0.000 0.480 38 V N -0.106 119.694 119.914 -0.190 0.000 2.300 38 V HA -0.188 3.932 4.120 -0.001 0.000 0.241 38 V C 2.584 178.504 176.094 -0.290 0.000 1.034 38 V CA 1.704 63.759 62.300 -0.409 0.000 1.021 38 V CB -0.976 30.605 31.823 -0.404 0.000 0.662 38 V HN 0.496 nan 8.190 nan 0.000 0.458 39 S N 1.056 116.660 115.700 -0.160 0.000 2.465 39 S HA -0.202 4.268 4.470 -0.001 0.000 0.241 39 S C 1.717 176.340 174.600 0.038 0.000 1.000 39 S CA 1.775 59.965 58.200 -0.016 0.000 0.964 39 S CB -0.849 62.469 63.200 0.197 0.000 0.763 39 S HN 0.766 nan 8.310 nan 0.000 0.512 40 T N -3.263 111.304 114.554 0.022 0.000 3.086 40 T HA 0.512 4.862 4.350 -0.001 0.000 0.250 40 T C 1.560 176.265 174.700 0.009 0.000 1.074 40 T CA 0.504 62.629 62.100 0.041 0.000 0.988 40 T CB -0.282 68.629 68.868 0.071 0.000 0.988 40 T HN 1.112 nan 8.240 nan 0.000 0.530 41 G N 1.161 109.928 108.800 -0.055 0.000 2.175 41 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.265 41 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.265 41 G C 0.593 175.449 174.900 -0.074 0.000 0.979 41 G CA 0.542 45.637 45.100 -0.008 0.000 0.663 41 G HN 0.575 nan 8.290 nan 0.000 0.533 42 L N 0.842 121.981 121.223 -0.140 0.000 2.017 42 L HA 0.348 4.688 4.340 -0.001 0.000 0.208 42 L C 3.061 179.760 176.870 -0.285 0.000 1.073 42 L CA 3.051 57.825 54.840 -0.109 0.000 0.745 42 L CB -0.966 41.125 42.059 0.053 0.000 0.894 42 L HN 0.700 nan 8.230 nan 0.000 0.432 43 A N -1.197 121.138 122.820 -0.808 0.000 1.958 43 A HA -0.305 4.015 4.320 -0.001 0.000 0.221 43 A C 2.145 179.588 177.584 -0.235 0.000 1.178 43 A CA 2.226 53.723 52.037 -0.900 0.000 0.642 43 A CB -1.230 17.015 19.000 -1.258 0.000 0.816 43 A HN 0.587 nan 8.150 nan 0.000 0.453 44 Y N 0.606 120.810 120.300 -0.159 0.000 2.256 44 Y HA -0.169 4.380 4.550 -0.001 0.000 0.288 44 Y C 2.103 177.974 175.900 -0.049 0.000 1.155 44 Y CA 1.291 59.348 58.100 -0.071 0.000 1.203 44 Y CB -0.314 38.091 38.460 -0.092 0.000 0.980 44 Y HN 0.408 nan 8.280 nan 0.000 0.530 45 D N -1.192 119.250 120.400 0.070 0.000 2.271 45 D HA -0.045 4.594 4.640 -0.001 0.000 0.206 45 D C 2.198 178.460 176.300 -0.064 0.000 0.967 45 D CA 0.777 54.784 54.000 0.013 0.000 0.867 45 D CB -0.040 40.763 40.800 0.006 0.000 0.960 45 D HN 0.203 nan 8.370 nan 0.000 0.509 46 V N 0.308 120.122 119.914 -0.166 0.000 2.626 46 V HA -0.147 3.973 4.120 -0.001 0.000 0.252 46 V C 1.137 176.837 176.094 -0.657 0.000 1.067 46 V CA 1.225 63.260 62.300 -0.443 0.000 1.081 46 V CB -0.431 31.015 31.823 -0.627 0.000 0.686 46 V HN 0.075 nan 8.190 nan 0.000 0.468 47 F N -0.251 119.723 119.950 0.040 0.000 2.735 47 F HA 0.534 5.061 4.527 -0.000 0.000 0.308 47 F C 1.715 177.532 175.800 0.029 0.000 1.112 47 F CA 0.031 58.052 58.000 0.036 0.000 1.235 47 F CB -0.068 38.950 39.000 0.030 0.000 1.027 47 F HN 0.145 nan 8.300 nan 0.000 0.528 48 G N 1.095 109.973 108.800 0.130 0.000 2.280 48 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.282 48 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.282 48 G C 0.385 175.327 174.900 0.069 0.000 1.000 48 G CA 0.867 46.014 45.100 0.079 0.000 0.751 48 G HN 0.291 nan 8.290 nan 0.000 0.515 49 T N 2.251 116.885 114.554 0.133 0.000 2.814 49 T HA 0.433 4.783 4.350 -0.001 0.000 0.297 49 T C -1.805 172.865 174.700 -0.051 0.000 0.956 49 T CA -0.516 61.639 62.100 0.092 0.000 1.123 49 T CB 1.440 70.428 68.868 0.200 0.000 0.902 49 T HN 0.120 nan 8.240 nan 0.000 0.528 50 P HA 0.160 nan 4.420 nan 0.000 0.268 50 P C 0.130 177.038 177.300 -0.653 0.000 1.205 50 P CA -0.248 62.524 63.100 -0.547 0.000 0.771 50 P CB 0.562 31.665 31.700 -0.995 0.000 0.858 51 R N 4.390 124.472 120.500 -0.696 0.000 2.500 51 R HA 0.169 4.508 4.340 -0.001 0.000 0.275 51 R C -1.490 174.572 176.300 -0.396 0.000 1.051 51 R CA -1.603 54.056 56.100 -0.734 0.000 1.088 51 R CB -0.257 29.649 30.300 -0.656 0.000 1.063 51 R HN 0.352 nan 8.270 nan 0.000 0.511 52 P HA -0.222 nan 4.420 nan 0.000 0.219 52 P C -0.161 177.156 177.300 0.029 0.000 1.147 52 P CA 1.573 64.690 63.100 0.029 0.000 0.821 52 P CB 0.072 31.788 31.700 0.027 0.000 0.771 53 D N -3.320 117.034 120.400 -0.076 0.000 2.525 53 D HA 0.111 4.750 4.640 -0.001 0.000 0.229 53 D C 0.043 176.288 176.300 -0.092 0.000 1.202 53 D CA -0.165 53.810 54.000 -0.042 0.000 0.828 53 D CB -0.388 40.387 40.800 -0.041 0.000 1.008 53 D HN -0.099 nan 8.370 nan 0.000 0.493 54 S N -0.761 114.813 115.700 -0.210 0.000 2.977 54 S HA 0.166 4.636 4.470 -0.001 0.000 0.250 54 S C -0.105 174.248 174.600 -0.412 0.000 1.005 54 S CA -0.540 57.496 58.200 -0.273 0.000 1.081 54 S CB -0.299 62.709 63.200 -0.319 0.000 1.018 54 S HN 0.178 nan 8.310 nan 0.000 0.539 55 Y N 0.654 120.838 120.300 -0.195 0.000 2.262 55 Y HA 0.324 4.874 4.550 -0.000 0.000 0.295 55 Y C 0.344 175.948 175.900 -0.493 0.000 1.121 55 Y CA 0.542 58.398 58.100 -0.406 0.000 1.144 55 Y CB 0.184 38.317 38.460 -0.546 0.000 1.043 55 Y HN 0.273 nan 8.280 nan 0.000 0.528 56 Y N -1.643 118.704 120.300 0.080 0.000 2.633 56 Y HA 0.677 5.226 4.550 -0.001 0.000 0.339 56 Y C 0.163 176.064 175.900 0.002 0.000 1.045 56 Y CA -2.153 55.959 58.100 0.020 0.000 1.098 56 Y CB 0.597 39.070 38.460 0.021 0.000 1.296 56 Y HN -0.185 nan 8.280 nan 0.000 0.494 57 A N 0.466 123.395 122.820 0.182 0.000 2.287 57 A HA 0.287 4.607 4.320 -0.001 0.000 0.273 57 A C 1.204 178.841 177.584 0.088 0.000 1.091 57 A CA -0.346 51.749 52.037 0.096 0.000 0.817 57 A CB 0.598 19.640 19.000 0.071 0.000 1.069 57 A HN 0.860 nan 8.150 nan 0.000 0.492 58 Q N -0.127 119.704 119.800 0.052 0.000 2.047 58 Q HA -0.228 4.111 4.340 -0.001 0.000 0.211 58 Q C 1.560 177.568 176.000 0.012 0.000 1.005 58 Q CA 2.880 58.703 55.803 0.034 0.000 0.866 58 Q CB -0.139 28.611 28.738 0.020 0.000 0.938 58 Q HN 0.787 nan 8.270 nan 0.000 0.414 59 E N 0.377 120.579 120.200 0.004 0.000 2.042 59 E HA -0.056 4.293 4.350 -0.001 0.000 0.189 59 E C 0.381 176.954 176.600 -0.045 0.000 0.974 59 E CA 0.349 56.738 56.400 -0.019 0.000 0.806 59 E CB -0.675 29.019 29.700 -0.010 0.000 0.769 59 E HN 0.602 nan 8.360 nan 0.000 0.451 60 Q N 1.262 121.050 119.800 -0.020 0.000 2.352 60 Q HA -0.130 4.209 4.340 -0.001 0.000 0.326 60 Q C 0.391 176.295 176.000 -0.160 0.000 1.135 60 Q CA 0.791 56.572 55.803 -0.036 0.000 1.000 60 Q CB 0.453 29.211 28.738 0.034 0.000 1.237 60 Q HN 0.000 nan 8.270 nan 0.000 0.409 61 R N 1.577 121.947 120.500 -0.217 0.000 2.566 61 R HA 0.156 4.495 4.340 -0.001 0.000 0.388 61 R C -0.324 175.815 176.300 -0.268 0.000 0.989 61 R CA 0.054 55.868 56.100 -0.477 0.000 1.164 61 R CB 0.826 30.923 30.300 -0.339 0.000 1.459 61 R HN 0.621 nan 8.270 nan 0.000 0.553 62 S N -0.081 115.587 115.700 -0.052 0.000 2.652 62 S HA 0.440 4.909 4.470 -0.001 0.000 0.270 62 S C 0.151 174.849 174.600 0.163 0.000 1.243 62 S CA -0.569 57.655 58.200 0.040 0.000 0.999 62 S CB 0.749 63.959 63.200 0.016 0.000 0.973 62 S HN 0.201 nan 8.310 nan 0.000 0.544 63 I N 3.371 123.984 120.570 0.070 0.000 2.428 63 I HA 0.355 4.525 4.170 -0.001 0.000 0.296 63 I C -1.658 174.304 176.117 -0.258 0.000 0.985 63 I CA -2.430 58.858 61.300 -0.019 0.000 1.260 63 I CB 1.957 39.950 38.000 -0.011 0.000 1.389 63 I HN 0.577 nan 8.210 nan 0.000 0.484 64 P HA 0.101 nan 4.420 nan 0.000 0.226 64 P C -0.529 176.320 177.300 -0.752 0.000 1.783 64 P CA -0.286 62.042 63.100 -1.287 0.000 0.980 64 P CB -0.029 31.001 31.700 -1.116 0.000 1.967 65 L N 2.250 123.293 121.223 -0.300 0.000 2.418 65 L HA 0.077 4.417 4.340 -0.001 0.000 0.274 65 L C 0.214 177.234 176.870 0.250 0.000 1.135 65 L CA -0.096 54.746 54.840 0.004 0.000 0.870 65 L CB 0.814 42.882 42.059 0.015 0.000 1.154 65 L HN -0.070 nan 8.230 nan 0.000 0.462 66 V N 5.030 125.090 119.914 0.243 0.000 2.485 66 V HA 0.051 4.171 4.120 -0.001 0.000 0.287 66 V C 1.356 177.523 176.094 0.122 0.000 1.022 66 V CA 0.825 63.261 62.300 0.226 0.000 1.067 66 V CB 0.568 32.470 31.823 0.132 0.000 0.967 66 V HN 1.010 nan 8.190 nan 0.000 0.479 67 T N -0.256 114.360 114.554 0.103 0.000 3.054 67 T HA 0.160 4.509 4.350 -0.001 0.000 0.255 67 T C 0.176 174.883 174.700 0.012 0.000 1.035 67 T CA 0.049 62.183 62.100 0.056 0.000 0.941 67 T CB -0.093 68.817 68.868 0.070 0.000 1.026 67 T HN 0.797 nan 8.240 nan 0.000 0.533 68 D N 0.633 121.027 120.400 -0.010 0.000 2.977 68 D HA 0.168 4.808 4.640 -0.001 0.000 0.220 68 D C 1.047 177.291 176.300 -0.094 0.000 1.267 68 D CA -0.804 53.169 54.000 -0.044 0.000 0.884 68 D CB 1.888 42.680 40.800 -0.013 0.000 1.667 68 D HN 0.218 nan 8.370 nan 0.000 0.536 69 R N 0.944 121.317 120.500 -0.212 0.000 2.096 69 R HA -0.163 4.177 4.340 -0.001 0.000 0.229 69 R C 1.199 177.332 176.300 -0.279 0.000 1.134 69 R CA 1.226 57.124 56.100 -0.337 0.000 0.917 69 R CB -0.981 28.950 30.300 -0.615 0.000 0.832 69 R HN 0.286 nan 8.270 nan 0.000 0.430 70 F N 1.616 121.567 119.950 0.001 0.000 2.095 70 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 70 F C 1.952 177.746 175.800 -0.011 0.000 1.104 70 F CA 1.206 59.204 58.000 -0.004 0.000 1.232 70 F CB -0.440 38.558 39.000 -0.004 0.000 0.987 70 F HN 0.094 nan 8.300 nan 0.000 0.475 71 E N 0.293 120.579 120.200 0.144 0.000 2.311 71 E HA 0.267 4.616 4.350 -0.001 0.000 0.198 71 E C 1.688 178.291 176.600 0.005 0.000 1.115 71 E CA 0.245 56.683 56.400 0.062 0.000 1.140 71 E CB -0.175 29.549 29.700 0.040 0.000 1.204 71 E HN 0.279 nan 8.360 nan 0.000 0.446 72 A N 1.256 124.079 122.820 0.005 0.000 1.841 72 A HA -0.191 4.128 4.320 -0.001 0.000 0.214 72 A C 2.150 179.722 177.584 -0.020 0.000 1.195 72 A CA 1.537 53.564 52.037 -0.017 0.000 0.611 72 A CB -0.230 18.760 19.000 -0.016 0.000 0.835 72 A HN 0.221 nan 8.150 nan 0.000 0.443 73 K N -0.733 119.668 120.400 0.000 0.000 2.044 73 K HA -0.317 4.002 4.320 -0.001 0.000 0.210 73 K C 2.276 178.859 176.600 -0.028 0.000 1.049 73 K CA 2.150 58.437 56.287 -0.001 0.000 0.927 73 K CB -0.207 32.301 32.500 0.013 0.000 0.713 73 K HN 0.416 nan 8.250 nan 0.000 0.443 74 Q N 1.162 120.942 119.800 -0.033 0.000 2.096 74 Q HA -0.242 4.098 4.340 -0.001 0.000 0.204 74 Q C 2.029 177.956 176.000 -0.122 0.000 0.982 74 Q CA 2.176 57.945 55.803 -0.057 0.000 0.850 74 Q CB -0.273 28.440 28.738 -0.041 0.000 0.901 74 Q HN 0.532 nan 8.270 nan 0.000 0.422 75 Q N -0.981 118.720 119.800 -0.164 0.000 2.119 75 Q HA -0.108 4.232 4.340 -0.001 0.000 0.201 75 Q C 1.892 177.592 176.000 -0.500 0.000 0.972 75 Q CA 1.655 57.249 55.803 -0.348 0.000 0.847 75 Q CB 0.060 28.624 28.738 -0.290 0.000 0.903 75 Q HN 0.357 nan 8.270 nan 0.000 0.433 76 V N 0.891 120.680 119.914 -0.208 0.000 2.295 76 V HA -0.256 3.864 4.120 -0.001 0.000 0.246 76 V C 2.006 178.085 176.094 -0.025 0.000 1.049 76 V CA 2.199 64.480 62.300 -0.031 0.000 1.024 76 V CB -0.599 31.255 31.823 0.052 0.000 0.648 76 V HN 0.396 nan 8.190 nan 0.000 0.447 77 E N 0.111 120.278 120.200 -0.055 0.000 2.097 77 E HA -0.214 4.136 4.350 -0.001 0.000 0.196 77 E C 2.260 178.837 176.600 -0.038 0.000 1.000 77 E CA 2.058 58.440 56.400 -0.031 0.000 0.804 77 E CB -0.287 29.392 29.700 -0.036 0.000 0.740 77 E HN 0.641 nan 8.360 nan 0.000 0.454 78 T N -0.159 114.325 114.554 -0.117 0.000 2.915 78 T HA -0.097 4.253 4.350 -0.001 0.000 0.269 78 T C 1.445 176.145 174.700 -0.001 0.000 1.071 78 T CA 0.781 62.819 62.100 -0.105 0.000 1.132 78 T CB -0.310 68.439 68.868 -0.197 0.000 0.878 78 T HN 0.189 nan 8.240 nan 0.000 0.479 79 F N 0.811 120.760 119.950 -0.001 0.000 2.186 79 F HA -0.041 4.485 4.527 -0.001 0.000 0.299 79 F C 1.991 177.784 175.800 -0.012 0.000 1.090 79 F CA 0.079 58.078 58.000 -0.002 0.000 1.307 79 F CB -0.151 38.846 39.000 -0.005 0.000 1.019 79 F HN 0.084 nan 8.300 nan 0.000 0.489 80 L N -0.101 121.222 121.223 0.167 0.000 2.201 80 L HA -0.139 4.201 4.340 -0.001 0.000 0.212 80 L C 2.228 179.130 176.870 0.054 0.000 1.105 80 L CA 1.378 56.262 54.840 0.074 0.000 0.775 80 L CB -1.303 40.778 42.059 0.037 0.000 0.913 80 L HN 0.129 nan 8.230 nan 0.000 0.440 81 E N 0.857 121.093 120.200 0.059 0.000 2.023 81 E HA -0.229 4.121 4.350 -0.001 0.000 0.196 81 E C 1.707 178.336 176.600 0.047 0.000 1.003 81 E CA 0.981 57.405 56.400 0.041 0.000 0.809 81 E CB -0.429 29.289 29.700 0.030 0.000 0.755 81 E HN 0.642 nan 8.360 nan 0.000 0.449 82 Q N 1.330 121.174 119.800 0.074 0.000 2.430 82 Q HA 0.066 4.406 4.340 -0.001 0.000 0.194 82 Q C 0.313 176.342 176.000 0.049 0.000 0.895 82 Q CA 0.198 56.041 55.803 0.066 0.000 1.034 82 Q CB -0.819 27.975 28.738 0.093 0.000 1.061 82 Q HN 0.220 nan 8.270 nan 0.000 0.518 83 L N -0.638 120.605 121.223 0.034 0.000 3.717 83 L HA -0.327 4.012 4.340 -0.001 0.000 0.414 83 L C 0.534 177.411 176.870 0.010 0.000 1.228 83 L CA 0.825 55.675 54.840 0.016 0.000 0.918 83 L CB -1.530 40.538 42.059 0.015 0.000 1.865 83 L HN 0.528 nan 8.230 nan 0.000 0.922 84 K N 0.000 120.410 120.400 0.017 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 84 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 84 K CB 0.000 32.508 32.500 0.014 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543