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 3a0h_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 0.000 174.908 174.900 0.014 0.000 0.946 3 G CA 0.000 45.107 45.100 0.012 0.000 0.502 4 T N 1.385 115.946 114.554 0.012 0.000 2.738 4 T HA 0.475 4.825 4.350 0.000 0.000 0.293 4 T C 0.290 174.998 174.700 0.014 0.000 0.913 4 T CA 0.497 62.604 62.100 0.012 0.000 1.103 4 T CB 0.870 69.743 68.868 0.009 0.000 0.880 4 T HN 0.639 nan 8.240 nan 0.000 0.526 5 T N 2.247 116.811 114.554 0.017 0.000 2.807 5 T HA 0.632 4.982 4.350 0.000 0.000 0.279 5 T C 0.300 175.008 174.700 0.014 0.000 0.993 5 T CA -0.578 61.535 62.100 0.021 0.000 0.970 5 T CB 0.787 69.675 68.868 0.033 0.000 0.950 5 T HN 0.659 nan 8.240 nan 0.000 0.441 6 G N 3.617 112.422 108.800 0.009 0.000 4.412 6 G HA2 0.406 4.366 3.960 0.000 0.000 0.262 6 G HA3 0.406 4.366 3.960 0.000 0.000 0.262 6 G C -0.711 174.180 174.900 -0.015 0.000 1.142 6 G CA -0.431 44.666 45.100 -0.003 0.000 0.783 6 G HN 0.683 nan 8.290 nan 0.000 0.533 7 E N 0.636 120.822 120.200 -0.024 0.000 2.212 7 E HA 0.523 4.873 4.350 0.000 0.000 0.268 7 E C 0.528 177.055 176.600 -0.122 0.000 0.902 7 E CA -1.122 55.247 56.400 -0.051 0.000 0.779 7 E CB 1.489 31.174 29.700 -0.024 0.000 1.172 7 E HN 0.233 nan 8.360 nan 0.000 0.409 8 R N 4.588 125.001 120.500 -0.145 0.000 3.563 8 R HA -0.044 4.296 4.340 0.000 0.000 0.297 8 R C -2.050 174.015 176.300 -0.392 0.000 0.645 8 R CA -0.416 55.561 56.100 -0.204 0.000 1.048 8 R CB -0.343 29.855 30.300 -0.171 0.000 0.914 8 R HN 0.325 nan 8.270 nan 0.000 0.358 9 P HA -0.125 nan 4.420 nan 0.000 0.267 9 P C -0.225 176.820 177.300 -0.425 0.000 1.195 9 P CA 0.304 63.221 63.100 -0.305 0.000 0.773 9 P CB 0.311 31.948 31.700 -0.105 0.000 0.837 10 F N -0.125 119.825 119.950 0.001 0.000 2.208 10 F HA -0.077 4.450 4.527 0.000 0.000 0.282 10 F C 2.557 178.341 175.800 -0.027 0.000 1.071 10 F CA 1.066 59.060 58.000 -0.009 0.000 1.228 10 F CB -1.306 37.688 39.000 -0.009 0.000 1.088 10 F HN 0.194 nan 8.300 nan 0.000 0.512 11 S N 0.273 116.076 115.700 0.172 0.000 2.399 11 S HA -0.380 4.090 4.470 0.000 0.000 0.235 11 S C 1.637 176.261 174.600 0.039 0.000 1.063 11 S CA 1.972 60.221 58.200 0.082 0.000 1.070 11 S CB -0.891 62.348 63.200 0.066 0.000 0.904 11 S HN 0.560 nan 8.310 nan 0.000 0.456 12 D N 0.853 121.268 120.400 0.024 0.000 2.321 12 D HA -0.220 4.420 4.640 0.000 0.000 0.194 12 D C 1.732 178.038 176.300 0.009 0.000 1.013 12 D CA 1.946 55.949 54.000 0.005 0.000 0.863 12 D CB -0.393 40.391 40.800 -0.026 0.000 1.011 12 D HN 0.349 nan 8.370 nan 0.000 0.457 13 I N -0.403 120.164 120.570 -0.005 0.000 2.617 13 I HA 0.027 4.197 4.170 0.000 0.000 0.256 13 I C 1.936 177.920 176.117 -0.221 0.000 1.167 13 I CA 0.712 62.012 61.300 0.000 0.000 1.469 13 I CB -0.079 37.965 38.000 0.073 0.000 1.098 13 I HN 0.286 nan 8.210 nan 0.000 0.436 14 I N -0.409 119.984 120.570 -0.294 0.000 2.493 14 I HA -0.196 3.974 4.170 0.000 0.000 0.254 14 I C 1.769 177.777 176.117 -0.181 0.000 1.160 14 I CA 1.193 62.129 61.300 -0.608 0.000 1.445 14 I CB -0.521 37.330 38.000 -0.249 0.000 1.086 14 I HN 0.168 nan 8.210 nan 0.000 0.433 15 T N -0.398 114.147 114.554 -0.014 0.000 3.069 15 T HA 0.077 4.427 4.350 0.000 0.000 0.252 15 T C 0.856 175.642 174.700 0.144 0.000 1.053 15 T CA 0.043 62.203 62.100 0.101 0.000 0.964 15 T CB 0.022 68.923 68.868 0.054 0.000 1.005 15 T HN 0.179 nan 8.240 nan 0.000 0.532 16 S N 0.655 116.434 115.700 0.132 0.000 2.572 16 S HA 0.133 4.603 4.470 0.000 0.000 0.279 16 S C 1.681 176.454 174.600 0.288 0.000 1.341 16 S CA -0.560 57.741 58.200 0.168 0.000 1.043 16 S CB 0.845 64.127 63.200 0.138 0.000 0.887 16 S HN 0.136 nan 8.310 nan 0.000 0.516 17 V N 5.699 125.733 119.914 0.200 0.000 2.453 17 V HA -0.043 4.077 4.120 0.000 0.000 0.247 17 V C 2.554 178.778 176.094 0.215 0.000 1.048 17 V CA 1.883 64.306 62.300 0.205 0.000 1.049 17 V CB -1.026 30.866 31.823 0.114 0.000 0.672 17 V HN 0.899 nan 8.190 nan 0.000 0.457 18 R N -0.719 119.871 120.500 0.149 0.000 2.090 18 R HA -0.174 4.166 4.340 0.000 0.000 0.228 18 R C 2.378 178.703 176.300 0.041 0.000 1.110 18 R CA 1.504 57.650 56.100 0.077 0.000 0.973 18 R CB -0.490 29.827 30.300 0.027 0.000 0.869 18 R HN 0.579 nan 8.270 nan 0.000 0.440 19 Y N 0.071 120.335 120.300 -0.061 0.000 2.014 19 Y HA -0.315 4.235 4.550 0.000 0.000 0.272 19 Y C 1.528 177.305 175.900 -0.205 0.000 1.164 19 Y CA 2.247 60.229 58.100 -0.196 0.000 1.114 19 Y CB -0.853 37.541 38.460 -0.111 0.000 0.961 19 Y HN 0.118 nan 8.280 nan 0.000 0.489 20 W N -0.477 121.044 121.300 0.368 0.000 2.387 20 W HA -0.146 4.514 4.660 0.000 0.000 0.272 20 W C 2.256 178.810 176.519 0.059 0.000 1.224 20 W CA 1.538 59.020 57.345 0.228 0.000 1.210 20 W CB -0.388 29.219 29.460 0.245 0.000 1.125 20 W HN -0.029 nan 8.180 nan 0.000 0.572 21 V N -0.428 119.592 119.914 0.177 0.000 2.825 21 V HA -0.152 3.968 4.120 0.000 0.000 0.246 21 V C 1.764 177.844 176.094 -0.024 0.000 1.068 21 V CA 1.040 63.392 62.300 0.086 0.000 1.088 21 V CB -0.447 31.421 31.823 0.074 0.000 0.733 21 V HN 0.114 nan 8.190 nan 0.000 0.468 22 I N 0.040 120.516 120.570 -0.157 0.000 2.193 22 I HA -0.171 3.999 4.170 0.000 0.000 0.240 22 I C 2.511 178.512 176.117 -0.193 0.000 1.084 22 I CA 1.747 62.911 61.300 -0.227 0.000 1.365 22 I CB -0.527 37.220 38.000 -0.423 0.000 1.064 22 I HN 0.356 nan 8.210 nan 0.000 0.410 23 H N 0.251 119.181 119.070 -0.232 0.000 2.299 23 H HA -0.162 4.394 4.556 0.000 0.000 0.302 23 H C 2.605 177.841 175.328 -0.153 0.000 1.078 23 H CA 1.585 57.452 56.048 -0.303 0.000 1.323 23 H CB -0.151 29.192 29.762 -0.698 0.000 1.381 23 H HN 0.304 nan 8.280 nan 0.000 0.498 24 S N 1.457 117.206 115.700 0.081 0.000 2.406 24 S HA -0.295 4.175 4.470 0.000 0.000 0.242 24 S C 2.186 176.831 174.600 0.075 0.000 1.079 24 S CA 2.273 60.558 58.200 0.142 0.000 1.133 24 S CB -0.941 62.378 63.200 0.199 0.000 1.005 24 S HN 0.565 nan 8.310 nan 0.000 0.443 25 I N 0.873 121.473 120.570 0.050 0.000 2.286 25 I HA -0.038 4.132 4.170 0.000 0.000 0.245 25 I C 2.766 178.900 176.117 0.027 0.000 1.104 25 I CA 1.661 62.980 61.300 0.031 0.000 1.397 25 I CB -1.612 36.399 38.000 0.018 0.000 1.072 25 I HN 0.563 nan 8.210 nan 0.000 0.417 26 T N -0.557 114.012 114.554 0.025 0.000 2.978 26 T HA 0.055 4.405 4.350 0.000 0.000 0.262 26 T C 1.781 176.502 174.700 0.035 0.000 1.063 26 T CA 0.555 62.673 62.100 0.029 0.000 1.140 26 T CB -0.450 68.437 68.868 0.031 0.000 0.886 26 T HN 0.172 nan 8.240 nan 0.000 0.470 27 I N 3.150 123.731 120.570 0.018 0.000 2.052 27 I HA -0.003 4.168 4.170 0.000 0.000 0.235 27 I C -0.743 175.426 176.117 0.088 0.000 1.046 27 I CA 0.792 62.099 61.300 0.012 0.000 1.308 27 I CB -1.599 36.380 38.000 -0.035 0.000 1.031 27 I HN 0.185 nan 8.210 nan 0.000 0.395 28 P HA -0.126 nan 4.420 nan 0.000 0.226 28 P C 1.230 178.631 177.300 0.169 0.000 1.146 28 P CA 1.461 64.638 63.100 0.130 0.000 0.773 28 P CB -0.138 31.571 31.700 0.015 0.000 0.772 29 A N -0.918 121.966 122.820 0.107 0.000 2.015 29 A HA -0.115 4.205 4.320 0.000 0.000 0.219 29 A C 2.022 179.671 177.584 0.107 0.000 1.163 29 A CA 1.190 53.279 52.037 0.087 0.000 0.646 29 A CB -1.177 17.853 19.000 0.050 0.000 0.806 29 A HN 0.152 nan 8.150 nan 0.000 0.448 30 L N -2.631 118.666 121.223 0.123 0.000 2.145 30 L HA 0.016 4.356 4.340 0.000 0.000 0.201 30 L C 2.438 179.411 176.870 0.172 0.000 1.075 30 L CA 1.133 56.040 54.840 0.112 0.000 0.773 30 L CB -0.864 41.244 42.059 0.082 0.000 0.936 30 L HN 0.448 nan 8.230 nan 0.000 0.451 31 F N 0.932 120.934 119.950 0.087 0.000 2.120 31 F HA -0.315 4.212 4.527 0.000 0.000 0.300 31 F C 2.466 178.395 175.800 0.216 0.000 1.095 31 F CA 1.573 59.657 58.000 0.140 0.000 1.249 31 F CB 0.033 39.114 39.000 0.136 0.000 0.995 31 F HN -0.078 nan 8.300 nan 0.000 0.480 32 I N 0.459 121.300 120.570 0.452 0.000 2.202 32 I HA -0.204 3.966 4.170 0.000 0.000 0.242 32 I C 2.724 178.976 176.117 0.225 0.000 1.091 32 I CA 1.517 63.010 61.300 0.322 0.000 1.368 32 I CB -1.705 36.397 38.000 0.169 0.000 1.058 32 I HN 0.256 nan 8.210 nan 0.000 0.410 33 A N 0.651 123.565 122.820 0.157 0.000 1.873 33 A HA -0.215 4.105 4.320 0.000 0.000 0.218 33 A C 2.464 180.138 177.584 0.151 0.000 1.193 33 A CA 2.215 54.319 52.037 0.113 0.000 0.629 33 A CB -1.513 17.524 19.000 0.063 0.000 0.826 33 A HN 0.450 nan 8.150 nan 0.000 0.447 34 G N -1.672 107.208 108.800 0.132 0.000 2.446 34 G HA2 -0.313 3.647 3.960 0.000 0.000 0.217 34 G HA3 -0.313 3.647 3.960 0.000 0.000 0.217 34 G C 1.443 176.441 174.900 0.162 0.000 1.168 34 G CA 1.034 46.215 45.100 0.135 0.000 0.771 34 G HN 0.611 nan 8.290 nan 0.000 0.551 35 W N 1.403 122.660 121.300 -0.071 0.000 2.318 35 W HA -0.080 4.580 4.660 0.000 0.000 0.313 35 W C 2.387 178.900 176.519 -0.009 0.000 1.221 35 W CA 1.368 58.671 57.345 -0.069 0.000 1.266 35 W CB -0.706 28.732 29.460 -0.037 0.000 1.150 35 W HN 0.230 nan 8.180 nan 0.000 0.496 36 L N -0.588 120.859 121.223 0.372 0.000 2.046 36 L HA -0.253 4.088 4.340 0.000 0.000 0.208 36 L C 2.563 179.572 176.870 0.231 0.000 1.077 36 L CA 1.361 56.348 54.840 0.245 0.000 0.747 36 L CB -1.411 40.738 42.059 0.150 0.000 0.896 36 L HN -0.176 nan 8.230 nan 0.000 0.432 37 F N 0.534 120.500 119.950 0.027 0.000 2.192 37 F HA -0.192 4.335 4.527 0.000 0.000 0.301 37 F C 2.113 177.854 175.800 -0.097 0.000 1.079 37 F CA 1.357 59.332 58.000 -0.042 0.000 1.303 37 F CB -0.411 38.559 39.000 -0.051 0.000 1.024 37 F HN -0.189 nan 8.300 nan 0.000 0.494 38 V N -1.539 118.287 119.914 -0.147 0.000 2.379 38 V HA -0.153 3.967 4.120 0.000 0.000 0.243 38 V C 2.572 178.553 176.094 -0.189 0.000 1.035 38 V CA 1.578 63.674 62.300 -0.339 0.000 1.035 38 V CB -0.820 30.814 31.823 -0.316 0.000 0.673 38 V HN 0.327 nan 8.190 nan 0.000 0.457 39 S N 0.218 115.935 115.700 0.029 0.000 2.353 39 S HA -0.231 4.239 4.470 0.000 0.000 0.222 39 S C 2.145 176.772 174.600 0.046 0.000 1.035 39 S CA 2.388 60.648 58.200 0.099 0.000 1.025 39 S CB -0.455 62.889 63.200 0.240 0.000 0.902 39 S HN 0.734 nan 8.310 nan 0.000 0.440 40 T N 0.270 114.855 114.554 0.050 0.000 2.737 40 T HA 0.014 4.364 4.350 0.000 0.000 0.269 40 T C 1.536 176.246 174.700 0.016 0.000 1.040 40 T CA 1.398 63.524 62.100 0.044 0.000 1.142 40 T CB -0.820 68.087 68.868 0.065 0.000 0.861 40 T HN 0.788 nan 8.240 nan 0.000 0.456 41 G N 0.073 108.832 108.800 -0.068 0.000 2.131 41 G HA2 -0.194 3.766 3.960 0.000 0.000 0.223 41 G HA3 -0.194 3.766 3.960 0.000 0.000 0.223 41 G C 0.613 175.452 174.900 -0.102 0.000 0.990 41 G CA 0.227 45.251 45.100 -0.127 0.000 0.671 41 G HN 0.430 nan 8.290 nan 0.000 0.521 42 L N 0.629 121.802 121.223 -0.083 0.000 2.179 42 L HA 0.473 4.813 4.340 0.000 0.000 0.208 42 L C 3.051 179.865 176.870 -0.094 0.000 1.096 42 L CA 2.637 57.484 54.840 0.012 0.000 0.779 42 L CB -0.567 41.584 42.059 0.154 0.000 0.922 42 L HN 0.561 nan 8.230 nan 0.000 0.443 43 A N -0.917 121.591 122.820 -0.521 0.000 1.971 43 A HA -0.313 4.007 4.320 0.000 0.000 0.222 43 A C 2.077 179.442 177.584 -0.365 0.000 1.182 43 A CA 2.246 53.717 52.037 -0.944 0.000 0.649 43 A CB -1.009 17.159 19.000 -1.387 0.000 0.818 43 A HN 0.460 nan 8.150 nan 0.000 0.458 44 Y N 0.881 121.067 120.300 -0.191 0.000 2.049 44 Y HA -0.201 4.349 4.550 0.000 0.000 0.277 44 Y C 2.390 178.258 175.900 -0.052 0.000 1.143 44 Y CA 1.220 59.267 58.100 -0.088 0.000 1.115 44 Y CB -0.896 37.512 38.460 -0.086 0.000 0.975 44 Y HN 0.421 nan 8.280 nan 0.000 0.487 45 D N -0.465 120.013 120.400 0.129 0.000 2.218 45 D HA -0.130 4.510 4.640 0.000 0.000 0.204 45 D C 2.288 178.590 176.300 0.004 0.000 0.976 45 D CA 1.236 55.274 54.000 0.062 0.000 0.853 45 D CB -0.459 40.372 40.800 0.051 0.000 0.939 45 D HN 0.223 nan 8.370 nan 0.000 0.481 46 V N 0.214 120.076 119.914 -0.088 0.000 2.295 46 V HA -0.195 3.925 4.120 0.000 0.000 0.246 46 V C 1.519 177.410 176.094 -0.339 0.000 1.049 46 V CA 1.423 63.542 62.300 -0.302 0.000 1.024 46 V CB -0.399 31.128 31.823 -0.494 0.000 0.648 46 V HN 0.169 nan 8.190 nan 0.000 0.447 47 F N -0.751 119.259 119.950 0.100 0.000 2.805 47 F HA 0.494 5.021 4.527 0.000 0.000 0.317 47 F C 1.641 177.484 175.800 0.071 0.000 1.146 47 F CA 0.298 58.345 58.000 0.079 0.000 1.265 47 F CB 0.536 39.578 39.000 0.069 0.000 0.992 47 F HN 0.231 nan 8.300 nan 0.000 0.511 48 G N 0.339 109.261 108.800 0.203 0.000 2.494 48 G HA2 -0.389 3.571 3.960 0.000 0.000 0.252 48 G HA3 -0.389 3.571 3.960 0.000 0.000 0.252 48 G C 0.607 175.583 174.900 0.126 0.000 1.025 48 G CA 0.878 46.061 45.100 0.138 0.000 0.638 48 G HN 0.291 nan 8.290 nan 0.000 0.544 49 T N 4.117 118.783 114.554 0.187 0.000 2.596 49 T HA 0.321 4.671 4.350 0.000 0.000 0.252 49 T C -1.754 172.968 174.700 0.037 0.000 1.033 49 T CA 0.600 62.802 62.100 0.170 0.000 1.215 49 T CB 0.705 69.734 68.868 0.268 0.000 1.011 49 T HN 0.382 nan 8.240 nan 0.000 0.498 50 P HA 0.230 nan 4.420 nan 0.000 0.272 50 P C -0.148 176.693 177.300 -0.765 0.000 1.223 50 P CA -0.639 62.237 63.100 -0.373 0.000 0.784 50 P CB 0.553 32.065 31.700 -0.313 0.000 0.923 51 R N 2.164 122.097 120.500 -0.946 0.000 2.460 51 R HA 0.458 4.798 4.340 0.000 0.000 0.303 51 R C -2.248 173.579 176.300 -0.787 0.000 0.968 51 R CA -1.987 53.484 56.100 -1.048 0.000 0.889 51 R CB -0.109 29.443 30.300 -1.247 0.000 1.123 51 R HN 0.172 nan 8.270 nan 0.000 0.455 52 P HA -0.360 nan 4.420 nan 0.000 0.228 52 P C 0.548 177.734 177.300 -0.190 0.000 1.153 52 P CA 1.914 64.855 63.100 -0.265 0.000 0.897 52 P CB 0.022 31.694 31.700 -0.047 0.000 0.782 53 D N -1.218 119.057 120.400 -0.209 0.000 2.263 53 D HA -0.075 4.565 4.640 0.000 0.000 0.208 53 D C -0.186 176.040 176.300 -0.122 0.000 0.971 53 D CA 0.967 54.892 54.000 -0.126 0.000 0.867 53 D CB 0.075 40.804 40.800 -0.118 0.000 0.929 53 D HN 0.142 nan 8.370 nan 0.000 0.492 54 S N -0.169 115.393 115.700 -0.230 0.000 2.359 54 S HA 0.187 4.657 4.470 0.000 0.000 0.148 54 S C -0.464 174.031 174.600 -0.174 0.000 1.610 54 S CA -0.688 57.417 58.200 -0.158 0.000 1.274 54 S CB 0.319 63.430 63.200 -0.149 0.000 1.380 54 S HN 0.130 nan 8.310 nan 0.000 0.380 55 Y N 0.376 120.670 120.300 -0.010 0.000 2.422 55 Y HA 0.392 4.942 4.550 0.000 0.000 0.291 55 Y C 0.165 176.001 175.900 -0.107 0.000 1.144 55 Y CA -0.063 58.004 58.100 -0.055 0.000 1.208 55 Y CB 0.181 38.639 38.460 -0.003 0.000 1.195 55 Y HN 0.416 nan 8.280 nan 0.000 0.535 56 Y N -0.616 119.753 120.300 0.115 0.000 2.446 56 Y HA 0.609 5.159 4.550 0.000 0.000 0.338 56 Y C 0.625 176.534 175.900 0.014 0.000 1.055 56 Y CA -1.596 56.524 58.100 0.033 0.000 1.101 56 Y CB 0.831 39.300 38.460 0.015 0.000 1.221 56 Y HN -0.023 nan 8.280 nan 0.000 0.460 57 A N 1.426 124.340 122.820 0.157 0.000 2.297 57 A HA 0.006 4.326 4.320 0.000 0.000 0.279 57 A C 1.465 179.103 177.584 0.090 0.000 1.219 57 A CA 0.139 52.231 52.037 0.091 0.000 0.827 57 A CB 0.165 19.206 19.000 0.068 0.000 1.129 57 A HN 0.801 nan 8.150 nan 0.000 0.511 58 Q N -1.418 118.413 119.800 0.052 0.000 2.008 58 Q HA -0.073 4.267 4.340 0.000 0.000 0.196 58 Q C 1.925 177.936 176.000 0.019 0.000 0.973 58 Q CA 1.725 57.547 55.803 0.031 0.000 0.826 58 Q CB -0.335 28.414 28.738 0.018 0.000 0.894 58 Q HN 0.760 nan 8.270 nan 0.000 0.439 59 E N 1.196 121.408 120.200 0.020 0.000 2.014 59 E HA -0.093 4.257 4.350 0.000 0.000 0.190 59 E C 0.733 177.341 176.600 0.012 0.000 0.980 59 E CA 0.432 56.837 56.400 0.009 0.000 0.807 59 E CB -0.667 29.039 29.700 0.011 0.000 0.770 59 E HN 0.550 nan 8.360 nan 0.000 0.451 60 Q N 0.867 120.687 119.800 0.033 0.000 2.410 60 Q HA -0.092 4.248 4.340 0.000 0.000 0.329 60 Q C 0.565 176.602 176.000 0.062 0.000 1.211 60 Q CA 0.852 56.682 55.803 0.046 0.000 1.015 60 Q CB 0.474 29.246 28.738 0.057 0.000 1.276 60 Q HN -0.077 nan 8.270 nan 0.000 0.436 61 R N 0.607 121.144 120.500 0.062 0.000 2.487 61 R HA 0.197 4.537 4.340 0.000 0.000 0.272 61 R C 0.280 176.699 176.300 0.198 0.000 0.928 61 R CA 0.222 56.355 56.100 0.055 0.000 1.077 61 R CB 0.729 31.017 30.300 -0.020 0.000 1.265 61 R HN 0.722 nan 8.270 nan 0.000 0.537 62 S N 0.624 116.400 115.700 0.127 0.000 2.624 62 S HA 0.326 4.796 4.470 0.000 0.000 0.263 62 S C 0.061 174.638 174.600 -0.037 0.000 1.287 62 S CA -0.437 57.792 58.200 0.048 0.000 0.990 62 S CB 0.512 63.695 63.200 -0.028 0.000 0.950 62 S HN -0.007 nan 8.310 nan 0.000 0.561 63 I N 2.945 123.429 120.570 -0.143 0.000 2.353 63 I HA 0.380 4.550 4.170 0.000 0.000 0.293 63 I C -2.074 173.795 176.117 -0.415 0.000 0.992 63 I CA -2.240 58.886 61.300 -0.290 0.000 1.268 63 I CB 1.412 39.283 38.000 -0.215 0.000 1.387 63 I HN 0.469 nan 8.210 nan 0.000 0.478 64 P HA 0.106 nan 4.420 nan 0.000 0.241 64 P C -0.779 176.196 177.300 -0.541 0.000 1.760 64 P CA -0.101 62.416 63.100 -0.971 0.000 1.081 64 P CB -0.226 31.140 31.700 -0.557 0.000 1.975 65 L N 2.965 123.973 121.223 -0.359 0.000 2.292 65 L HA 0.205 4.545 4.340 0.000 0.000 0.284 65 L C 0.087 177.138 176.870 0.302 0.000 1.065 65 L CA -0.464 54.377 54.840 0.003 0.000 0.806 65 L CB 1.603 43.644 42.059 -0.030 0.000 1.175 65 L HN -0.079 nan 8.230 nan 0.000 0.431 66 V N 5.942 125.997 119.914 0.236 0.000 2.458 66 V HA -0.002 4.118 4.120 0.000 0.000 0.287 66 V C 1.417 177.581 176.094 0.116 0.000 1.009 66 V CA 0.212 62.623 62.300 0.185 0.000 1.091 66 V CB 0.197 32.074 31.823 0.090 0.000 0.960 66 V HN 0.947 nan 8.190 nan 0.000 0.476 67 T N 2.893 117.512 114.554 0.109 0.000 2.866 67 T HA -0.003 4.347 4.350 0.000 0.000 0.250 67 T C 0.533 175.247 174.700 0.023 0.000 1.033 67 T CA 0.767 62.908 62.100 0.068 0.000 1.145 67 T CB 0.020 68.937 68.868 0.082 0.000 0.866 67 T HN 0.776 nan 8.240 nan 0.000 0.434 68 D N 0.471 120.876 120.400 0.009 0.000 2.425 68 D HA 0.304 4.944 4.640 0.000 0.000 0.240 68 D C 1.225 177.509 176.300 -0.027 0.000 1.080 68 D CA -0.758 53.241 54.000 -0.002 0.000 0.836 68 D CB 1.114 41.931 40.800 0.028 0.000 1.125 68 D HN 0.125 nan 8.370 nan 0.000 0.525 69 R N 2.472 122.910 120.500 -0.104 0.000 2.185 69 R HA -0.189 4.151 4.340 0.000 0.000 0.247 69 R C 0.637 176.823 176.300 -0.189 0.000 1.159 69 R CA 1.460 57.439 56.100 -0.201 0.000 0.988 69 R CB -0.394 29.683 30.300 -0.372 0.000 0.871 69 R HN 0.346 nan 8.270 nan 0.000 0.458 70 F N 0.797 120.743 119.950 -0.006 0.000 2.374 70 F HA 0.177 4.704 4.527 -0.000 0.000 0.291 70 F C 1.336 177.127 175.800 -0.015 0.000 1.084 70 F CA 0.471 58.466 58.000 -0.009 0.000 1.413 70 F CB 0.228 39.224 39.000 -0.007 0.000 1.099 70 F HN -0.059 nan 8.300 nan 0.000 0.534 71 E N 0.246 120.544 120.200 0.163 0.000 2.723 71 E HA 0.333 4.683 4.350 0.000 0.000 0.219 71 E C 1.436 178.045 176.600 0.015 0.000 1.060 71 E CA -0.003 56.439 56.400 0.070 0.000 1.291 71 E CB 0.313 30.038 29.700 0.042 0.000 1.265 71 E HN 0.193 nan 8.360 nan 0.000 0.438 72 A N 0.839 123.672 122.820 0.022 0.000 1.898 72 A HA -0.203 4.117 4.320 0.000 0.000 0.216 72 A C 2.144 179.712 177.584 -0.027 0.000 1.181 72 A CA 1.543 53.574 52.037 -0.012 0.000 0.620 72 A CB -0.088 18.910 19.000 -0.003 0.000 0.819 72 A HN 0.131 nan 8.150 nan 0.000 0.442 73 K N -0.447 119.950 120.400 -0.005 0.000 2.059 73 K HA -0.260 4.060 4.320 0.000 0.000 0.212 73 K C 2.223 178.798 176.600 -0.042 0.000 1.050 73 K CA 2.157 58.438 56.287 -0.010 0.000 0.927 73 K CB -0.316 32.188 32.500 0.006 0.000 0.714 73 K HN 0.430 nan 8.250 nan 0.000 0.447 74 Q N 0.409 120.176 119.800 -0.055 0.000 1.975 74 Q HA -0.195 4.145 4.340 0.000 0.000 0.205 74 Q C 2.005 177.900 176.000 -0.176 0.000 0.990 74 Q CA 2.018 57.767 55.803 -0.090 0.000 0.845 74 Q CB -0.595 28.096 28.738 -0.079 0.000 0.913 74 Q HN 0.336 nan 8.270 nan 0.000 0.420 75 Q N -0.386 119.269 119.800 -0.242 0.000 1.928 75 Q HA -0.254 4.086 4.340 0.000 0.000 0.223 75 Q C 1.969 177.667 176.000 -0.504 0.000 1.042 75 Q CA 2.960 58.457 55.803 -0.510 0.000 0.892 75 Q CB -1.203 27.311 28.738 -0.373 0.000 1.001 75 Q HN 0.422 nan 8.270 nan 0.000 0.419 76 V N -0.834 118.962 119.914 -0.197 0.000 2.251 76 V HA -0.417 3.703 4.120 0.000 0.000 0.259 76 V C 1.889 177.967 176.094 -0.027 0.000 1.078 76 V CA 2.664 64.954 62.300 -0.016 0.000 1.072 76 V CB -1.254 30.584 31.823 0.025 0.000 0.681 76 V HN 0.440 nan 8.190 nan 0.000 0.454 77 E N 1.000 121.162 120.200 -0.063 0.000 2.002 77 E HA -0.266 4.084 4.350 0.000 0.000 0.205 77 E C 2.439 179.015 176.600 -0.041 0.000 1.020 77 E CA 2.585 58.964 56.400 -0.036 0.000 0.856 77 E CB -0.677 28.998 29.700 -0.042 0.000 0.788 77 E HN 0.905 nan 8.360 nan 0.000 0.477 78 T N -1.088 113.394 114.554 -0.120 0.000 2.883 78 T HA -0.243 4.107 4.350 0.000 0.000 0.266 78 T C 1.588 176.304 174.700 0.027 0.000 1.103 78 T CA 1.450 63.489 62.100 -0.101 0.000 1.125 78 T CB -0.606 68.144 68.868 -0.198 0.000 0.819 78 T HN 0.170 nan 8.240 nan 0.000 0.536 79 F N 0.235 120.187 119.950 0.004 0.000 2.208 79 F HA 0.337 4.864 4.527 -0.000 0.000 0.282 79 F C 2.430 178.229 175.800 -0.000 0.000 1.071 79 F CA -0.166 57.834 58.000 0.000 0.000 1.228 79 F CB -0.163 38.833 39.000 -0.006 0.000 1.088 79 F HN 0.005 nan 8.300 nan 0.000 0.512 80 L N 0.513 121.862 121.223 0.209 0.000 2.263 80 L HA -0.246 4.094 4.340 0.000 0.000 0.216 80 L C 2.129 179.044 176.870 0.075 0.000 1.111 80 L CA 0.835 55.739 54.840 0.106 0.000 0.773 80 L CB -0.285 41.817 42.059 0.072 0.000 0.906 80 L HN 0.211 nan 8.230 nan 0.000 0.439 81 E N -0.049 120.198 120.200 0.078 0.000 1.987 81 E HA -0.232 4.118 4.350 0.000 0.000 0.200 81 E C 2.008 178.643 176.600 0.059 0.000 0.990 81 E CA 1.552 57.983 56.400 0.053 0.000 0.859 81 E CB -0.274 29.448 29.700 0.038 0.000 0.805 81 E HN 0.269 nan 8.360 nan 0.000 0.499 82 Q N -0.044 119.801 119.800 0.076 0.000 2.173 82 Q HA -0.169 4.171 4.340 0.000 0.000 0.208 82 Q C 0.645 176.682 176.000 0.063 0.000 0.989 82 Q CA 0.606 56.450 55.803 0.069 0.000 0.872 82 Q CB -0.930 27.862 28.738 0.090 0.000 0.909 82 Q HN 0.240 nan 8.270 nan 0.000 0.420 83 L N 2.235 123.504 121.223 0.076 0.000 2.540 83 L HA -0.034 4.306 4.340 0.000 0.000 0.276 83 L C 0.972 177.865 176.870 0.037 0.000 1.212 83 L CA 0.775 55.649 54.840 0.057 0.000 0.893 83 L CB -0.016 42.080 42.059 0.062 0.000 1.138 83 L HN 0.010 nan 8.230 nan 0.000 0.491 84 K N 0.000 120.416 120.400 0.027 0.000 2.780 84 K HA 0.000 4.320 4.320 0.000 0.000 0.191 84 K CA 0.000 56.295 56.287 0.013 0.000 0.838 84 K CB 0.000 32.504 32.500 0.007 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543