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 3bz1_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 0.000 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 0.429 114.983 114.554 -0.001 0.000 2.821 4 T HA 0.741 5.092 4.350 0.000 0.000 0.306 4 T C -0.574 174.120 174.700 -0.009 0.000 1.313 4 T CA 0.106 62.203 62.100 -0.006 0.000 1.012 4 T CB 2.269 71.131 68.868 -0.010 0.000 1.298 4 T HN 0.553 nan 8.240 nan 0.000 0.502 5 T N -1.856 112.688 114.554 -0.017 0.000 2.787 5 T HA 0.607 4.957 4.350 0.000 0.000 0.297 5 T C 1.471 176.151 174.700 -0.033 0.000 1.221 5 T CA -0.258 61.830 62.100 -0.020 0.000 1.006 5 T CB 1.114 69.972 68.868 -0.017 0.000 1.328 5 T HN 0.675 nan 8.240 nan 0.000 0.509 6 G N 0.092 108.872 108.800 -0.034 0.000 2.469 6 G HA2 -0.102 3.859 3.960 0.000 0.000 0.220 6 G HA3 -0.102 3.859 3.960 0.000 0.000 0.220 6 G C 0.267 175.128 174.900 -0.064 0.000 1.136 6 G CA 0.710 45.785 45.100 -0.042 0.000 0.759 6 G HN 0.823 nan 8.290 nan 0.000 0.562 7 E N 0.012 120.161 120.200 -0.085 0.000 2.568 7 E HA 0.112 4.462 4.350 0.000 0.000 0.262 7 E C 0.708 177.208 176.600 -0.166 0.000 0.961 7 E CA -0.039 56.277 56.400 -0.141 0.000 0.945 7 E CB 0.378 29.967 29.700 -0.185 0.000 0.924 7 E HN 0.351 nan 8.360 nan 0.000 0.467 8 R N 4.675 125.063 120.500 -0.186 0.000 2.345 8 R HA 0.072 4.412 4.340 0.000 0.000 0.331 8 R C -2.034 174.124 176.300 -0.238 0.000 1.067 8 R CA -1.617 54.382 56.100 -0.168 0.000 0.962 8 R CB -0.049 30.172 30.300 -0.131 0.000 0.987 8 R HN 0.255 nan 8.270 nan 0.000 0.451 9 P HA -0.174 nan 4.420 nan 0.000 0.231 9 P C -0.013 177.229 177.300 -0.097 0.000 1.048 9 P CA 0.498 63.526 63.100 -0.119 0.000 0.925 9 P CB -0.165 31.507 31.700 -0.048 0.000 0.852 10 F N 1.641 121.554 119.950 -0.063 0.000 2.065 10 F HA -0.384 4.143 4.527 0.000 0.000 0.290 10 F C 2.502 178.229 175.800 -0.122 0.000 1.079 10 F CA 2.369 60.309 58.000 -0.099 0.000 1.261 10 F CB -1.576 37.371 39.000 -0.088 0.000 0.968 10 F HN 0.255 nan 8.300 nan 0.000 0.496 11 S N -0.280 115.489 115.700 0.115 0.000 2.378 11 S HA -0.296 4.174 4.470 0.000 0.000 0.229 11 S C 1.745 176.340 174.600 -0.008 0.000 1.052 11 S CA 1.762 59.984 58.200 0.036 0.000 1.084 11 S CB -0.636 62.584 63.200 0.034 0.000 0.950 11 S HN 0.451 nan 8.310 nan 0.000 0.440 12 D N 1.137 121.525 120.400 -0.019 0.000 2.104 12 D HA -0.072 4.569 4.640 0.000 0.000 0.194 12 D C 1.971 178.232 176.300 -0.065 0.000 0.994 12 D CA 1.128 55.109 54.000 -0.032 0.000 0.830 12 D CB -0.344 40.435 40.800 -0.035 0.000 0.959 12 D HN 0.401 nan 8.370 nan 0.000 0.452 13 I N 1.075 121.582 120.570 -0.105 0.000 2.179 13 I HA -0.209 3.961 4.170 0.000 0.000 0.242 13 I C 2.115 177.967 176.117 -0.442 0.000 1.088 13 I CA 0.567 61.762 61.300 -0.174 0.000 1.357 13 I CB -0.199 37.714 38.000 -0.145 0.000 1.051 13 I HN -0.028 nan 8.210 nan 0.000 0.409 14 I N 0.829 121.112 120.570 -0.478 0.000 3.083 14 I HA -0.149 4.021 4.170 0.000 0.000 0.273 14 I C 1.913 177.864 176.117 -0.276 0.000 1.297 14 I CA 1.461 62.344 61.300 -0.695 0.000 1.452 14 I CB -1.500 36.302 38.000 -0.331 0.000 1.078 14 I HN 0.280 nan 8.210 nan 0.000 0.484 15 T N -0.509 113.978 114.554 -0.112 0.000 2.969 15 T HA 0.046 4.396 4.350 0.000 0.000 0.250 15 T C 0.994 175.773 174.700 0.131 0.000 1.021 15 T CA 0.094 62.258 62.100 0.107 0.000 1.003 15 T CB 0.128 69.038 68.868 0.068 0.000 1.040 15 T HN 0.430 nan 8.240 nan 0.000 0.492 16 S N 2.344 118.058 115.700 0.023 0.000 2.515 16 S HA 0.109 4.580 4.470 0.000 0.000 0.285 16 S C 1.456 176.152 174.600 0.160 0.000 1.265 16 S CA -0.599 57.645 58.200 0.073 0.000 1.079 16 S CB 0.683 63.907 63.200 0.040 0.000 0.877 16 S HN 0.069 nan 8.310 nan 0.000 0.493 17 V N 3.952 123.986 119.914 0.199 0.000 2.720 17 V HA -0.145 3.975 4.120 0.000 0.000 0.256 17 V C 2.878 179.097 176.094 0.209 0.000 1.082 17 V CA 1.780 64.239 62.300 0.264 0.000 1.101 17 V CB -1.078 30.854 31.823 0.182 0.000 0.693 17 V HN 0.890 nan 8.190 nan 0.000 0.479 18 R N -0.492 120.089 120.500 0.135 0.000 2.070 18 R HA -0.210 4.130 4.340 0.000 0.000 0.233 18 R C 2.320 178.677 176.300 0.095 0.000 1.137 18 R CA 2.219 58.376 56.100 0.095 0.000 0.945 18 R CB -0.630 29.709 30.300 0.063 0.000 0.845 18 R HN 0.594 nan 8.270 nan 0.000 0.430 19 Y N 0.000 120.271 120.300 -0.049 0.000 2.030 19 Y HA -0.344 4.206 4.550 0.000 0.000 0.272 19 Y C 2.071 177.946 175.900 -0.041 0.000 1.185 19 Y CA 2.604 60.622 58.100 -0.136 0.000 1.120 19 Y CB -0.873 37.288 38.460 -0.498 0.000 0.955 19 Y HN 0.150 nan 8.280 nan 0.000 0.495 20 W N -0.869 120.617 121.300 0.310 0.000 2.363 20 W HA -0.169 4.491 4.660 0.000 0.000 0.296 20 W C 2.425 178.980 176.519 0.060 0.000 1.212 20 W CA 1.123 58.585 57.345 0.194 0.000 1.260 20 W CB -0.791 28.791 29.460 0.203 0.000 1.131 20 W HN -0.134 nan 8.180 nan 0.000 0.530 21 V N 0.965 121.031 119.914 0.253 0.000 2.568 21 V HA -0.311 3.809 4.120 0.000 0.000 0.253 21 V C 1.709 177.824 176.094 0.035 0.000 1.072 21 V CA 1.664 64.040 62.300 0.127 0.000 1.084 21 V CB -0.668 31.209 31.823 0.091 0.000 0.676 21 V HN 0.227 nan 8.190 nan 0.000 0.469 22 I N -0.944 119.603 120.570 -0.037 0.000 2.364 22 I HA -0.095 4.075 4.170 0.000 0.000 0.241 22 I C 2.346 178.295 176.117 -0.279 0.000 1.082 22 I CA 1.219 62.406 61.300 -0.189 0.000 1.401 22 I CB -0.565 37.252 38.000 -0.305 0.000 1.126 22 I HN 0.262 nan 8.210 nan 0.000 0.429 23 H N 0.647 119.550 119.070 -0.278 0.000 2.524 23 H HA -0.057 4.499 4.556 0.000 0.000 0.282 23 H C 2.429 177.775 175.328 0.030 0.000 1.016 23 H CA 1.252 57.184 56.048 -0.195 0.000 1.270 23 H CB -0.143 29.344 29.762 -0.458 0.000 1.394 23 H HN 0.330 nan 8.280 nan 0.000 0.568 24 S N -0.117 115.699 115.700 0.193 0.000 2.447 24 S HA -0.096 4.374 4.470 0.000 0.000 0.233 24 S C 1.856 176.501 174.600 0.075 0.000 1.006 24 S CA 1.026 59.327 58.200 0.170 0.000 0.957 24 S CB -0.270 63.021 63.200 0.152 0.000 0.773 24 S HN 0.403 nan 8.310 nan 0.000 0.507 25 I N 2.187 122.774 120.570 0.027 0.000 2.512 25 I HA -0.064 4.106 4.170 0.000 0.000 0.247 25 I C 3.091 179.200 176.117 -0.013 0.000 1.094 25 I CA 1.216 62.513 61.300 -0.006 0.000 1.427 25 I CB -1.165 36.813 38.000 -0.036 0.000 1.149 25 I HN 0.429 nan 8.210 nan 0.000 0.438 26 T N 0.680 115.194 114.554 -0.066 0.000 2.652 26 T HA -0.168 4.183 4.350 0.000 0.000 0.267 26 T C 1.919 176.639 174.700 0.032 0.000 1.039 26 T CA 1.339 63.398 62.100 -0.068 0.000 1.153 26 T CB -0.849 67.886 68.868 -0.221 0.000 0.863 26 T HN 0.196 nan 8.240 nan 0.000 0.428 27 I N 2.285 122.912 120.570 0.095 0.000 2.069 27 I HA -0.104 4.066 4.170 0.000 0.000 0.237 27 I C -0.368 175.843 176.117 0.157 0.000 1.053 27 I CA 1.645 63.040 61.300 0.159 0.000 1.311 27 I CB -1.330 36.797 38.000 0.210 0.000 1.030 27 I HN 0.248 nan 8.210 nan 0.000 0.398 28 P HA -0.174 nan 4.420 nan 0.000 0.219 28 P C 1.341 178.724 177.300 0.138 0.000 1.146 28 P CA 1.681 64.834 63.100 0.089 0.000 0.808 28 P CB -0.060 31.645 31.700 0.007 0.000 0.779 29 A N -0.226 122.652 122.820 0.097 0.000 1.841 29 A HA -0.211 4.109 4.320 0.000 0.000 0.216 29 A C 2.198 179.853 177.584 0.117 0.000 1.199 29 A CA 1.636 53.721 52.037 0.080 0.000 0.621 29 A CB -1.655 17.367 19.000 0.037 0.000 0.835 29 A HN 0.095 nan 8.150 nan 0.000 0.445 30 L N -2.152 119.142 121.223 0.118 0.000 2.013 30 L HA -0.235 4.105 4.340 0.000 0.000 0.212 30 L C 2.523 179.493 176.870 0.166 0.000 1.073 30 L CA 1.995 56.903 54.840 0.113 0.000 0.753 30 L CB -0.609 41.512 42.059 0.104 0.000 0.890 30 L HN 0.542 nan 8.230 nan 0.000 0.432 31 F N 0.930 120.932 119.950 0.086 0.000 2.026 31 F HA -0.294 4.233 4.527 0.000 0.000 0.296 31 F C 2.406 178.306 175.800 0.167 0.000 1.133 31 F CA 1.952 60.028 58.000 0.127 0.000 1.188 31 F CB -0.178 38.891 39.000 0.115 0.000 0.968 31 F HN -0.124 nan 8.300 nan 0.000 0.476 32 I N 0.316 121.165 120.570 0.466 0.000 2.399 32 I HA -0.364 3.807 4.170 0.000 0.000 0.254 32 I C 2.537 178.794 176.117 0.234 0.000 1.146 32 I CA 1.009 62.491 61.300 0.303 0.000 1.412 32 I CB -1.065 37.018 38.000 0.139 0.000 1.076 32 I HN 0.301 nan 8.210 nan 0.000 0.432 33 A N 1.264 124.187 122.820 0.172 0.000 1.832 33 A HA -0.078 4.243 4.320 0.000 0.000 0.214 33 A C 2.523 180.197 177.584 0.151 0.000 1.200 33 A CA 1.791 53.903 52.037 0.125 0.000 0.610 33 A CB -1.524 17.513 19.000 0.062 0.000 0.842 33 A HN 0.413 nan 8.150 nan 0.000 0.444 34 G N -1.265 107.594 108.800 0.099 0.000 2.440 34 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 34 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 34 G C 1.465 176.463 174.900 0.163 0.000 1.154 34 G CA 1.069 46.230 45.100 0.103 0.000 0.767 34 G HN 0.633 nan 8.290 nan 0.000 0.552 35 W N 1.348 122.614 121.300 -0.058 0.000 2.315 35 W HA -0.111 4.549 4.660 0.000 0.000 0.323 35 W C 2.255 178.795 176.519 0.035 0.000 1.233 35 W CA 1.460 58.786 57.345 -0.032 0.000 1.267 35 W CB -0.836 28.645 29.460 0.034 0.000 1.160 35 W HN 0.219 nan 8.180 nan 0.000 0.474 36 L N -0.007 121.515 121.223 0.499 0.000 2.127 36 L HA -0.280 4.060 4.340 0.000 0.000 0.211 36 L C 2.632 179.644 176.870 0.237 0.000 1.089 36 L CA 1.713 56.761 54.840 0.348 0.000 0.757 36 L CB -1.265 40.942 42.059 0.247 0.000 0.899 36 L HN -0.085 nan 8.230 nan 0.000 0.434 37 F N 0.294 120.272 119.950 0.046 0.000 2.120 37 F HA -0.225 4.302 4.527 0.000 0.000 0.300 37 F C 2.129 177.886 175.800 -0.073 0.000 1.095 37 F CA 1.608 59.603 58.000 -0.008 0.000 1.249 37 F CB -0.386 38.608 39.000 -0.010 0.000 0.995 37 F HN -0.225 nan 8.300 nan 0.000 0.480 38 V N -0.102 119.702 119.914 -0.183 0.000 2.300 38 V HA -0.187 3.933 4.120 0.000 0.000 0.241 38 V C 2.578 178.500 176.094 -0.288 0.000 1.034 38 V CA 1.703 63.761 62.300 -0.404 0.000 1.021 38 V CB -0.965 30.617 31.823 -0.402 0.000 0.662 38 V HN 0.498 nan 8.190 nan 0.000 0.458 39 S N 1.010 116.612 115.700 -0.163 0.000 2.465 39 S HA -0.197 4.273 4.470 0.000 0.000 0.241 39 S C 1.708 176.330 174.600 0.037 0.000 1.000 39 S CA 1.746 59.932 58.200 -0.022 0.000 0.964 39 S CB -0.828 62.481 63.200 0.181 0.000 0.763 39 S HN 0.766 nan 8.310 nan 0.000 0.512 40 T N -3.342 111.225 114.554 0.022 0.000 3.086 40 T HA 0.517 4.868 4.350 0.000 0.000 0.250 40 T C 1.556 176.263 174.700 0.010 0.000 1.074 40 T CA 0.508 62.633 62.100 0.042 0.000 0.988 40 T CB -0.249 68.662 68.868 0.072 0.000 0.988 40 T HN 1.105 nan 8.240 nan 0.000 0.530 41 G N 1.175 109.944 108.800 -0.052 0.000 2.189 41 G HA2 -0.307 3.653 3.960 0.000 0.000 0.267 41 G HA3 -0.307 3.653 3.960 0.000 0.000 0.267 41 G C 0.597 175.455 174.900 -0.069 0.000 0.975 41 G CA 0.540 45.638 45.100 -0.003 0.000 0.644 41 G HN 0.578 nan 8.290 nan 0.000 0.537 42 L N 0.863 122.006 121.223 -0.133 0.000 2.017 42 L HA 0.349 4.689 4.340 0.000 0.000 0.208 42 L C 3.060 179.762 176.870 -0.280 0.000 1.073 42 L CA 3.050 57.827 54.840 -0.104 0.000 0.745 42 L CB -0.955 41.138 42.059 0.057 0.000 0.894 42 L HN 0.700 nan 8.230 nan 0.000 0.432 43 A N -1.183 121.164 122.820 -0.789 0.000 1.958 43 A HA -0.304 4.017 4.320 0.000 0.000 0.221 43 A C 2.148 179.590 177.584 -0.237 0.000 1.178 43 A CA 2.219 53.725 52.037 -0.886 0.000 0.642 43 A CB -1.235 17.031 19.000 -1.225 0.000 0.816 43 A HN 0.582 nan 8.150 nan 0.000 0.453 44 Y N 0.656 120.862 120.300 -0.158 0.000 2.207 44 Y HA -0.179 4.371 4.550 0.000 0.000 0.287 44 Y C 2.128 177.997 175.900 -0.051 0.000 1.156 44 Y CA 1.322 59.379 58.100 -0.072 0.000 1.182 44 Y CB -0.340 38.065 38.460 -0.092 0.000 0.979 44 Y HN 0.409 nan 8.280 nan 0.000 0.521 45 D N -1.175 119.264 120.400 0.065 0.000 2.271 45 D HA -0.048 4.592 4.640 0.000 0.000 0.206 45 D C 2.199 178.457 176.300 -0.070 0.000 0.967 45 D CA 0.812 54.817 54.000 0.009 0.000 0.867 45 D CB -0.073 40.729 40.800 0.003 0.000 0.960 45 D HN 0.205 nan 8.370 nan 0.000 0.509 46 V N 0.295 120.104 119.914 -0.175 0.000 2.759 46 V HA -0.146 3.974 4.120 0.000 0.000 0.256 46 V C 1.127 176.819 176.094 -0.670 0.000 1.080 46 V CA 1.216 63.246 62.300 -0.450 0.000 1.101 46 V CB -0.439 31.000 31.823 -0.640 0.000 0.698 46 V HN 0.073 nan 8.190 nan 0.000 0.477 47 F N -0.276 119.695 119.950 0.036 0.000 2.775 47 F HA 0.531 5.058 4.527 0.000 0.000 0.313 47 F C 1.713 177.529 175.800 0.026 0.000 1.121 47 F CA 0.017 58.036 58.000 0.032 0.000 1.206 47 F CB -0.054 38.961 39.000 0.025 0.000 1.052 47 F HN 0.145 nan 8.300 nan 0.000 0.524 48 G N 1.162 110.035 108.800 0.122 0.000 2.280 48 G HA2 -0.323 3.637 3.960 0.000 0.000 0.282 48 G HA3 -0.323 3.637 3.960 0.000 0.000 0.282 48 G C 0.372 175.312 174.900 0.066 0.000 1.000 48 G CA 0.855 46.000 45.100 0.074 0.000 0.751 48 G HN 0.286 nan 8.290 nan 0.000 0.515 49 T N 2.196 116.828 114.554 0.130 0.000 2.814 49 T HA 0.438 4.789 4.350 0.000 0.000 0.297 49 T C -1.820 172.850 174.700 -0.050 0.000 0.956 49 T CA -0.543 61.611 62.100 0.090 0.000 1.123 49 T CB 1.463 70.450 68.868 0.197 0.000 0.902 49 T HN 0.115 nan 8.240 nan 0.000 0.528 50 P HA 0.160 nan 4.420 nan 0.000 0.268 50 P C 0.132 177.043 177.300 -0.647 0.000 1.204 50 P CA -0.240 62.528 63.100 -0.553 0.000 0.768 50 P CB 0.559 31.651 31.700 -1.013 0.000 0.842 51 R N 4.440 124.526 120.500 -0.690 0.000 2.531 51 R HA 0.165 4.505 4.340 0.000 0.000 0.273 51 R C -1.481 174.589 176.300 -0.383 0.000 1.070 51 R CA -1.588 54.076 56.100 -0.726 0.000 1.112 51 R CB -0.293 29.612 30.300 -0.658 0.000 1.049 51 R HN 0.349 nan 8.270 nan 0.000 0.508 52 P HA -0.218 nan 4.420 nan 0.000 0.219 52 P C -0.168 177.155 177.300 0.038 0.000 1.147 52 P CA 1.561 64.685 63.100 0.039 0.000 0.821 52 P CB 0.074 31.792 31.700 0.031 0.000 0.771 53 D N -3.300 117.058 120.400 -0.069 0.000 2.525 53 D HA 0.111 4.752 4.640 0.000 0.000 0.229 53 D C 0.038 176.286 176.300 -0.085 0.000 1.202 53 D CA -0.169 53.809 54.000 -0.037 0.000 0.828 53 D CB -0.396 40.382 40.800 -0.038 0.000 1.008 53 D HN -0.104 nan 8.370 nan 0.000 0.493 54 S N -0.767 114.815 115.700 -0.197 0.000 2.977 54 S HA 0.166 4.637 4.470 0.000 0.000 0.250 54 S C -0.103 174.258 174.600 -0.399 0.000 1.005 54 S CA -0.539 57.504 58.200 -0.263 0.000 1.081 54 S CB -0.301 62.711 63.200 -0.313 0.000 1.018 54 S HN 0.181 nan 8.310 nan 0.000 0.539 55 Y N 0.646 120.832 120.300 -0.191 0.000 2.301 55 Y HA 0.324 4.874 4.550 0.000 0.000 0.295 55 Y C 0.340 175.952 175.900 -0.480 0.000 1.126 55 Y CA 0.571 58.432 58.100 -0.399 0.000 1.154 55 Y CB 0.195 38.333 38.460 -0.537 0.000 1.075 55 Y HN 0.272 nan 8.280 nan 0.000 0.534 56 Y N -1.640 118.708 120.300 0.080 0.000 2.633 56 Y HA 0.675 5.225 4.550 0.000 0.000 0.339 56 Y C 0.171 176.073 175.900 0.003 0.000 1.045 56 Y CA -2.133 55.979 58.100 0.020 0.000 1.098 56 Y CB 0.600 39.073 38.460 0.022 0.000 1.296 56 Y HN -0.183 nan 8.280 nan 0.000 0.494 57 A N 0.457 123.387 122.820 0.184 0.000 2.272 57 A HA 0.283 4.603 4.320 0.000 0.000 0.275 57 A C 1.207 178.845 177.584 0.089 0.000 1.096 57 A CA -0.337 51.758 52.037 0.097 0.000 0.822 57 A CB 0.573 19.617 19.000 0.072 0.000 1.088 57 A HN 0.858 nan 8.150 nan 0.000 0.495 58 Q N -0.188 119.644 119.800 0.053 0.000 2.047 58 Q HA -0.223 4.117 4.340 0.000 0.000 0.211 58 Q C 1.554 177.561 176.000 0.012 0.000 1.005 58 Q CA 2.863 58.686 55.803 0.034 0.000 0.866 58 Q CB -0.127 28.623 28.738 0.021 0.000 0.938 58 Q HN 0.784 nan 8.270 nan 0.000 0.414 59 E N 0.339 120.542 120.200 0.005 0.000 2.042 59 E HA -0.050 4.300 4.350 0.000 0.000 0.189 59 E C 0.373 176.947 176.600 -0.044 0.000 0.974 59 E CA 0.323 56.712 56.400 -0.019 0.000 0.806 59 E CB -0.671 29.023 29.700 -0.010 0.000 0.769 59 E HN 0.598 nan 8.360 nan 0.000 0.451 60 Q N 1.286 121.075 119.800 -0.019 0.000 2.352 60 Q HA -0.131 4.209 4.340 0.000 0.000 0.326 60 Q C 0.391 176.297 176.000 -0.157 0.000 1.135 60 Q CA 0.801 56.584 55.803 -0.034 0.000 1.000 60 Q CB 0.459 29.218 28.738 0.036 0.000 1.237 60 Q HN 0.001 nan 8.270 nan 0.000 0.409 61 R N 1.546 121.918 120.500 -0.212 0.000 2.566 61 R HA 0.155 4.495 4.340 0.000 0.000 0.388 61 R C -0.317 175.826 176.300 -0.262 0.000 0.989 61 R CA 0.058 55.875 56.100 -0.473 0.000 1.164 61 R CB 0.824 30.921 30.300 -0.338 0.000 1.459 61 R HN 0.625 nan 8.270 nan 0.000 0.553 62 S N -0.065 115.608 115.700 -0.045 0.000 2.652 62 S HA 0.434 4.905 4.470 0.000 0.000 0.270 62 S C 0.165 174.867 174.600 0.171 0.000 1.243 62 S CA -0.563 57.664 58.200 0.046 0.000 0.999 62 S CB 0.738 63.950 63.200 0.021 0.000 0.973 62 S HN 0.202 nan 8.310 nan 0.000 0.544 63 I N 3.411 124.026 120.570 0.074 0.000 2.428 63 I HA 0.351 4.522 4.170 0.000 0.000 0.296 63 I C -1.659 174.300 176.117 -0.264 0.000 0.985 63 I CA -2.419 58.868 61.300 -0.022 0.000 1.260 63 I CB 1.929 39.921 38.000 -0.013 0.000 1.389 63 I HN 0.576 nan 8.210 nan 0.000 0.484 64 P HA 0.100 nan 4.420 nan 0.000 0.226 64 P C -0.538 176.297 177.300 -0.775 0.000 1.783 64 P CA -0.285 62.025 63.100 -1.317 0.000 0.980 64 P CB -0.014 31.008 31.700 -1.130 0.000 1.967 65 L N 2.387 123.422 121.223 -0.313 0.000 2.361 65 L HA 0.081 4.421 4.340 0.000 0.000 0.278 65 L C 0.210 177.226 176.870 0.243 0.000 1.113 65 L CA -0.116 54.723 54.840 -0.002 0.000 0.849 65 L CB 0.824 42.891 42.059 0.014 0.000 1.155 65 L HN -0.065 nan 8.230 nan 0.000 0.452 66 V N 4.994 125.050 119.914 0.236 0.000 2.485 66 V HA 0.051 4.171 4.120 0.000 0.000 0.287 66 V C 1.360 177.528 176.094 0.123 0.000 1.022 66 V CA 0.834 63.270 62.300 0.226 0.000 1.067 66 V CB 0.589 32.490 31.823 0.131 0.000 0.967 66 V HN 1.009 nan 8.190 nan 0.000 0.479 67 T N -0.279 114.338 114.554 0.104 0.000 3.054 67 T HA 0.159 4.510 4.350 0.000 0.000 0.255 67 T C 0.174 174.883 174.700 0.015 0.000 1.035 67 T CA 0.068 62.203 62.100 0.057 0.000 0.941 67 T CB -0.081 68.829 68.868 0.071 0.000 1.026 67 T HN 0.798 nan 8.240 nan 0.000 0.533 68 D N 0.661 121.057 120.400 -0.007 0.000 2.977 68 D HA 0.168 4.808 4.640 0.000 0.000 0.220 68 D C 1.054 177.302 176.300 -0.087 0.000 1.267 68 D CA -0.797 53.179 54.000 -0.040 0.000 0.884 68 D CB 1.883 42.678 40.800 -0.008 0.000 1.667 68 D HN 0.220 nan 8.370 nan 0.000 0.536 69 R N 0.983 121.360 120.500 -0.206 0.000 2.096 69 R HA -0.171 4.169 4.340 0.000 0.000 0.229 69 R C 1.201 177.344 176.300 -0.262 0.000 1.134 69 R CA 1.222 57.123 56.100 -0.331 0.000 0.917 69 R CB -1.009 28.921 30.300 -0.618 0.000 0.832 69 R HN 0.288 nan 8.270 nan 0.000 0.430 70 F N 1.624 121.575 119.950 0.001 0.000 2.095 70 F HA -0.086 4.441 4.527 0.000 0.000 0.298 70 F C 1.975 177.769 175.800 -0.010 0.000 1.104 70 F CA 1.252 59.250 58.000 -0.003 0.000 1.232 70 F CB -0.460 38.538 39.000 -0.003 0.000 0.987 70 F HN 0.103 nan 8.300 nan 0.000 0.475 71 E N 0.294 120.586 120.200 0.152 0.000 2.311 71 E HA 0.265 4.615 4.350 0.000 0.000 0.198 71 E C 1.684 178.290 176.600 0.010 0.000 1.115 71 E CA 0.258 56.698 56.400 0.067 0.000 1.140 71 E CB -0.183 29.543 29.700 0.043 0.000 1.204 71 E HN 0.281 nan 8.360 nan 0.000 0.446 72 A N 1.268 124.095 122.820 0.011 0.000 1.841 72 A HA -0.195 4.125 4.320 0.000 0.000 0.214 72 A C 2.150 179.724 177.584 -0.016 0.000 1.195 72 A CA 1.561 53.590 52.037 -0.013 0.000 0.611 72 A CB -0.236 18.756 19.000 -0.013 0.000 0.835 72 A HN 0.228 nan 8.150 nan 0.000 0.443 73 K N -0.733 119.668 120.400 0.003 0.000 2.044 73 K HA -0.321 3.999 4.320 0.000 0.000 0.210 73 K C 2.274 178.858 176.600 -0.025 0.000 1.049 73 K CA 2.166 58.453 56.287 0.001 0.000 0.927 73 K CB -0.213 32.296 32.500 0.015 0.000 0.713 73 K HN 0.414 nan 8.250 nan 0.000 0.443 74 Q N 1.169 120.950 119.800 -0.031 0.000 2.096 74 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 74 Q C 2.037 177.966 176.000 -0.118 0.000 0.982 74 Q CA 2.204 57.974 55.803 -0.055 0.000 0.850 74 Q CB -0.293 28.421 28.738 -0.040 0.000 0.901 74 Q HN 0.538 nan 8.270 nan 0.000 0.422 75 Q N -0.979 118.725 119.800 -0.160 0.000 2.124 75 Q HA -0.112 4.229 4.340 0.000 0.000 0.202 75 Q C 1.906 177.615 176.000 -0.485 0.000 0.977 75 Q CA 1.693 57.291 55.803 -0.341 0.000 0.850 75 Q CB 0.048 28.615 28.738 -0.285 0.000 0.901 75 Q HN 0.358 nan 8.270 nan 0.000 0.429 76 V N 0.881 120.678 119.914 -0.194 0.000 2.295 76 V HA -0.259 3.861 4.120 0.000 0.000 0.246 76 V C 2.012 178.095 176.094 -0.019 0.000 1.049 76 V CA 2.213 64.502 62.300 -0.019 0.000 1.024 76 V CB -0.600 31.256 31.823 0.055 0.000 0.648 76 V HN 0.399 nan 8.190 nan 0.000 0.447 77 E N 0.086 120.255 120.200 -0.051 0.000 2.097 77 E HA -0.213 4.137 4.350 0.000 0.000 0.196 77 E C 2.263 178.840 176.600 -0.038 0.000 1.000 77 E CA 2.053 58.436 56.400 -0.029 0.000 0.804 77 E CB -0.289 29.390 29.700 -0.035 0.000 0.740 77 E HN 0.642 nan 8.360 nan 0.000 0.454 78 T N -0.128 114.356 114.554 -0.118 0.000 2.867 78 T HA -0.105 4.245 4.350 0.000 0.000 0.268 78 T C 1.451 176.146 174.700 -0.009 0.000 1.057 78 T CA 0.817 62.851 62.100 -0.109 0.000 1.136 78 T CB -0.326 68.420 68.868 -0.203 0.000 0.874 78 T HN 0.191 nan 8.240 nan 0.000 0.466 79 F N 0.807 120.756 119.950 -0.001 0.000 2.234 79 F HA -0.045 4.482 4.527 0.000 0.000 0.299 79 F C 1.985 177.777 175.800 -0.013 0.000 1.087 79 F CA 0.074 58.072 58.000 -0.003 0.000 1.340 79 F CB -0.158 38.838 39.000 -0.006 0.000 1.031 79 F HN 0.087 nan 8.300 nan 0.000 0.500 80 L N -0.129 121.192 121.223 0.163 0.000 2.275 80 L HA -0.133 4.207 4.340 0.000 0.000 0.215 80 L C 2.223 179.124 176.870 0.052 0.000 1.119 80 L CA 1.361 56.245 54.840 0.072 0.000 0.790 80 L CB -1.298 40.782 42.059 0.036 0.000 0.919 80 L HN 0.126 nan 8.230 nan 0.000 0.443 81 E N 0.873 121.108 120.200 0.058 0.000 2.012 81 E HA -0.230 4.120 4.350 0.000 0.000 0.197 81 E C 1.701 178.329 176.600 0.046 0.000 1.007 81 E CA 0.989 57.412 56.400 0.039 0.000 0.816 81 E CB -0.443 29.274 29.700 0.029 0.000 0.762 81 E HN 0.638 nan 8.360 nan 0.000 0.451 82 Q N 1.348 121.192 119.800 0.073 0.000 2.536 82 Q HA 0.055 4.395 4.340 0.000 0.000 0.207 82 Q C 0.314 176.344 176.000 0.049 0.000 0.940 82 Q CA 0.209 56.052 55.803 0.066 0.000 1.020 82 Q CB -0.839 27.954 28.738 0.093 0.000 1.019 82 Q HN 0.226 nan 8.270 nan 0.000 0.554 83 L N -0.683 120.560 121.223 0.034 0.000 3.717 83 L HA -0.327 4.014 4.340 0.000 0.000 0.414 83 L C 0.526 177.402 176.870 0.010 0.000 1.228 83 L CA 0.844 55.694 54.840 0.016 0.000 0.918 83 L CB -1.543 40.525 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 0.000 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 0.013 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543