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 1wgq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSTM SGYLYRSKGS KKPWKHLWFV IKNKVLYTYA ASEDVAALES DATA SEQUENCE QPLLGFTVTL VKDENSESKV FQLLHKGMVF YVFKADDAHS TQRWIDAFQE DATA SEQUENCE GTVSGPSSG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 2 S N 0.296 115.990 115.700 -0.010 0.000 2.595 2 S HA 0.253 4.721 4.470 -0.003 0.000 0.270 2 S C -0.993 173.598 174.600 -0.016 0.000 1.145 2 S CA -0.100 58.097 58.200 -0.004 0.000 0.825 2 S CB 1.165 64.374 63.200 0.016 0.000 1.107 2 S HN -0.326 7.973 8.310 -0.018 0.000 0.461 3 S N 0.695 116.385 115.700 -0.017 0.000 3.400 3 S HA -0.161 4.292 4.470 -0.028 0.000 0.854 3 S C -0.015 174.567 174.600 -0.031 0.000 1.167 3 S CA 0.361 58.544 58.200 -0.028 0.000 0.985 3 S CB 0.551 63.728 63.200 -0.038 0.000 0.666 3 S HN 0.283 8.586 8.310 -0.012 0.000 0.276 4 G N 0.982 109.763 108.800 -0.032 0.000 2.803 4 G HA2 0.031 3.975 3.960 -0.026 0.000 0.177 4 G HA3 0.031 3.974 3.960 -0.027 0.000 0.177 4 G C -1.576 173.301 174.900 -0.037 0.000 1.629 4 G CA -0.009 45.073 45.100 -0.030 0.000 1.077 4 G HN 0.149 8.420 8.290 -0.032 0.000 0.556 5 S N -1.769 113.910 115.700 -0.035 0.000 2.536 5 S HA 0.207 4.648 4.470 -0.048 0.000 0.246 5 S C -1.094 173.486 174.600 -0.035 0.000 1.077 5 S CA 0.363 58.539 58.200 -0.039 0.000 1.091 5 S CB 0.437 63.615 63.200 -0.036 0.000 1.148 5 S HN -0.327 7.965 8.310 -0.030 0.000 0.447 6 S N 3.522 119.199 115.700 -0.038 0.000 2.397 6 S HA 0.185 4.638 4.470 -0.029 0.000 0.190 6 S C -0.551 174.029 174.600 -0.034 0.000 1.100 6 S CA 0.848 59.029 58.200 -0.031 0.000 1.150 6 S CB 0.140 63.325 63.200 -0.025 0.000 1.302 6 S HN -0.018 8.264 8.310 -0.046 0.000 0.417 7 G N 3.100 111.879 108.800 -0.036 0.000 2.315 7 G HA2 -0.137 3.808 3.960 -0.026 0.000 0.296 7 G HA3 -0.137 3.803 3.960 -0.034 0.000 0.296 7 G C -1.482 173.389 174.900 -0.048 0.000 1.289 7 G CA -0.122 44.957 45.100 -0.035 0.000 0.996 7 G HN -0.183 8.086 8.290 -0.035 0.000 0.487 8 S N 0.710 116.381 115.700 -0.048 0.000 2.603 8 S HA 0.247 4.686 4.470 -0.052 0.000 0.268 8 S C 1.402 175.927 174.600 -0.124 0.000 1.317 8 S CA 0.277 58.439 58.200 -0.064 0.000 1.012 8 S CB 0.608 63.787 63.200 -0.035 0.000 0.926 8 S HN 0.214 8.504 8.310 -0.033 0.000 0.539 9 T N 4.607 119.075 114.554 -0.144 0.000 2.594 9 T HA -0.325 3.912 4.350 -0.187 0.000 0.266 9 T C -0.516 173.972 174.700 -0.353 0.000 1.070 9 T CA 3.343 65.311 62.100 -0.218 0.000 1.166 9 T CB 0.440 69.181 68.868 -0.212 0.000 0.862 9 T HN 0.628 8.805 8.240 -0.106 0.000 0.436 10 M N -1.475 117.856 119.600 -0.448 0.000 2.365 10 M HA 0.239 4.356 4.480 -0.606 0.000 0.288 10 M C -2.413 173.550 176.300 -0.562 0.000 1.152 10 M CA -0.792 54.054 55.300 -0.756 0.000 0.948 10 M CB 3.438 35.134 32.600 -1.507 0.000 1.729 10 M HN -0.153 7.931 8.290 -0.343 0.000 0.487 11 S N 1.520 116.982 115.700 -0.396 0.000 2.626 11 S HA 0.631 5.174 4.470 -0.187 -0.185 0.275 11 S C -1.641 172.725 174.600 -0.391 0.000 1.175 11 S CA -0.747 57.298 58.200 -0.258 0.000 0.982 11 S CB 2.490 65.689 63.200 -0.001 0.000 1.093 11 S HN 0.007 8.083 8.310 -0.391 0.000 0.472 12 G N 1.476 109.789 108.800 -0.811 0.000 2.473 12 G HA2 -0.004 3.417 3.960 -0.898 0.000 0.298 12 G HA3 -0.004 3.942 3.960 -0.023 0.000 0.298 12 G C -2.755 171.833 174.900 -0.520 0.000 1.575 12 G CA 0.724 45.422 45.100 -0.670 0.000 0.846 12 G HN -0.504 7.296 8.290 -0.816 0.000 0.585 13 Y N 0.315 120.605 120.300 -0.016 0.000 2.610 13 Y HA 0.034 4.901 4.550 0.242 -0.172 0.332 13 Y C -0.007 175.860 175.900 -0.055 0.000 1.201 13 Y CA 1.734 59.950 58.100 0.194 0.000 1.465 13 Y CB 0.490 39.228 38.460 0.463 0.000 1.283 13 Y HN 0.161 8.661 8.280 0.366 0.000 0.563 14 L N -1.170 120.147 121.223 0.157 0.000 2.301 14 L HA 0.424 4.494 4.340 -0.450 0.000 0.249 14 L C -1.564 175.237 176.870 -0.115 0.000 1.069 14 L CA -1.753 52.992 54.840 -0.158 0.000 0.865 14 L CB 4.372 46.310 42.059 -0.201 0.000 1.467 14 L HN 0.339 8.824 8.230 0.425 0.000 0.419 15 Y N -2.498 117.866 120.300 0.106 0.000 2.328 15 Y HA 0.506 5.463 4.550 0.276 -0.242 0.333 15 Y C -0.759 175.264 175.900 0.206 0.000 0.958 15 Y CA -1.904 56.285 58.100 0.149 0.000 1.167 15 Y CB 1.298 39.629 38.460 -0.216 0.000 1.151 15 Y HN -0.089 8.121 8.280 -0.116 0.000 0.470 16 R N 5.007 125.697 120.500 0.317 0.000 2.404 16 R HA 0.744 5.013 4.340 -0.561 -0.266 0.291 16 R C -0.877 175.394 176.300 -0.047 0.000 1.025 16 R CA -1.199 54.820 56.100 -0.136 0.000 0.991 16 R CB 2.313 32.479 30.300 -0.222 0.000 1.053 16 R HN 0.347 8.756 8.270 0.399 0.100 0.479 17 S N 1.989 117.525 115.700 -0.273 0.000 2.570 17 S HA 0.302 4.583 4.470 -0.314 0.000 0.270 17 S C -1.333 173.127 174.600 -0.233 0.000 1.149 17 S CA -0.858 57.114 58.200 -0.379 0.000 0.837 17 S CB 3.325 65.949 63.200 -0.960 0.000 1.124 17 S HN -0.117 8.014 8.310 -0.428 -0.077 0.465 18 K N 0.855 121.127 120.400 -0.213 0.000 2.446 18 K HA 0.242 4.483 4.320 -0.131 0.000 0.203 18 K C -0.198 176.282 176.600 -0.200 0.000 1.027 18 K CA -0.457 55.736 56.287 -0.156 0.000 1.166 18 K CB -0.115 32.318 32.500 -0.111 0.000 0.869 18 K HN 0.542 8.631 8.250 -0.268 0.000 0.504 19 G N -1.336 107.306 108.800 -0.263 0.000 2.334 19 G HA2 -0.202 3.654 3.960 -0.173 0.000 0.315 19 G HA3 -0.202 3.656 3.960 -0.170 0.000 0.315 19 G C -1.860 172.861 174.900 -0.297 0.000 1.284 19 G CA -0.589 44.379 45.100 -0.221 0.000 0.985 19 G HN -0.631 7.360 8.290 -0.353 0.087 0.504 20 S N 1.621 117.205 115.700 -0.194 0.000 2.592 20 S HA 0.040 4.366 4.470 -0.241 0.000 0.271 20 S C 0.874 175.364 174.600 -0.184 0.000 1.326 20 S CA 1.324 59.417 58.200 -0.179 0.000 1.024 20 S CB 0.481 63.635 63.200 -0.077 0.000 0.921 20 S HN 0.193 8.423 8.310 -0.133 0.000 0.527 21 K N -4.965 115.325 120.400 -0.184 0.000 3.553 21 K HA -0.350 3.898 4.320 -0.119 0.000 0.303 21 K C -1.095 175.381 176.600 -0.206 0.000 1.327 21 K CA 1.270 57.466 56.287 -0.151 0.000 0.983 21 K CB -1.831 30.608 32.500 -0.101 0.000 1.275 21 K HN 0.429 8.574 8.250 -0.175 0.000 0.453 22 K N 0.058 120.264 120.400 -0.324 0.000 2.095 22 K HA 0.349 4.527 4.320 -0.237 0.000 0.252 22 K C -2.294 174.022 176.600 -0.473 0.000 0.977 22 K CA -2.452 53.626 56.287 -0.347 0.000 0.900 22 K CB 0.591 32.884 32.500 -0.345 0.000 1.060 22 K HN -0.685 7.246 8.250 -0.394 0.083 0.449 23 P HA 0.161 4.440 4.420 -0.235 0.000 0.276 23 P C -1.027 176.113 177.300 -0.267 0.000 1.230 23 P CA -0.539 62.416 63.100 -0.241 0.000 0.776 23 P CB 0.494 32.131 31.700 -0.106 0.000 0.888 24 W N 1.037 122.292 121.300 -0.075 0.000 2.129 24 W HA 0.126 4.912 4.660 -0.056 -0.160 0.349 24 W C 0.220 176.753 176.519 0.023 0.000 1.279 24 W CA -0.561 56.750 57.345 -0.057 0.000 1.306 24 W CB 1.322 30.681 29.460 -0.167 0.000 1.140 24 W HN -0.127 8.080 8.180 0.045 0.000 0.613 25 K N 0.188 120.831 120.400 0.406 0.000 2.613 25 K HA 0.286 4.765 4.320 0.264 0.000 0.248 25 K C -1.596 175.286 176.600 0.471 0.000 0.959 25 K CA -1.099 55.376 56.287 0.313 0.000 0.855 25 K CB 3.003 35.593 32.500 0.150 0.000 1.143 25 K HN 0.002 8.659 8.250 0.540 -0.083 0.437 26 H N 7.267 126.540 119.070 0.338 0.000 3.015 26 H HA 0.321 5.297 4.556 0.366 -0.201 0.268 26 H C -0.872 174.604 175.328 0.247 0.000 1.113 26 H CA -0.124 56.118 56.048 0.323 0.000 1.479 26 H CB 0.229 30.156 29.762 0.276 0.000 1.493 26 H HN 0.438 8.988 8.280 0.450 0.000 0.486 27 L N 5.483 126.895 121.223 0.314 0.000 2.403 27 L HA 0.256 4.609 4.340 0.021 0.000 0.253 27 L C -2.597 174.313 176.870 0.067 0.000 1.045 27 L CA -1.398 53.471 54.840 0.048 0.000 0.845 27 L CB 5.434 47.387 42.059 -0.176 0.000 1.447 27 L HN -0.027 8.502 8.230 0.499 0.000 0.411 28 W N -0.340 120.766 121.300 -0.324 0.000 2.496 28 W HA 0.159 4.661 4.660 -0.263 0.000 0.327 28 W C -2.907 173.365 176.519 -0.412 0.000 1.086 28 W CA 0.001 57.138 57.345 -0.346 0.000 1.222 28 W CB 3.165 32.365 29.460 -0.433 0.000 1.304 28 W HN -0.184 7.887 8.180 0.009 0.115 0.547 29 F N 2.039 121.740 119.950 -0.414 0.000 2.603 29 F HA 0.739 5.568 4.527 0.232 -0.162 0.317 29 F C -1.133 174.607 175.800 -0.099 0.000 1.066 29 F CA -1.559 56.395 58.000 -0.077 0.000 0.941 29 F CB 3.986 42.892 39.000 -0.157 0.000 1.291 29 F HN -0.494 7.288 8.300 -0.864 0.000 0.472 30 V N -2.055 118.118 119.914 0.433 0.000 3.120 30 V HA 0.678 5.112 4.120 0.184 -0.204 0.303 30 V C -1.878 174.400 176.094 0.307 0.000 1.238 30 V CA -1.198 61.295 62.300 0.321 0.000 1.008 30 V CB 5.241 37.288 31.823 0.373 0.000 1.064 30 V HN -0.102 8.416 8.190 0.546 0.000 0.434 31 I N 3.758 124.398 120.570 0.116 0.000 2.354 31 I HA 0.436 4.867 4.170 0.107 -0.197 0.286 31 I C -2.201 173.971 176.117 0.092 0.000 1.007 31 I CA -1.057 60.269 61.300 0.043 0.000 1.167 31 I CB 1.211 39.101 38.000 -0.184 0.000 1.320 31 I HN -0.132 8.087 8.210 0.016 0.000 0.458 32 K N 6.860 127.392 120.400 0.220 0.000 2.464 32 K HA 0.303 4.688 4.320 0.108 0.000 0.253 32 K C -1.000 175.729 176.600 0.215 0.000 0.933 32 K CA -0.943 55.474 56.287 0.216 0.000 0.801 32 K CB 3.810 36.458 32.500 0.245 0.000 1.271 32 K HN 0.352 8.781 8.250 0.299 0.000 0.430 33 N N 4.657 123.433 118.700 0.126 0.000 2.693 33 N HA -0.399 4.381 4.740 0.067 0.000 0.249 33 N C -1.206 174.340 175.510 0.060 0.000 1.119 33 N CA 1.373 54.481 53.050 0.096 0.000 0.717 33 N CB -1.150 37.418 38.487 0.136 0.000 1.071 33 N HN 0.675 9.109 8.380 0.090 0.000 0.555 34 K N -8.931 111.492 120.400 0.039 0.000 3.192 34 K HA -0.365 3.948 4.320 -0.011 0.000 0.278 34 K C -1.930 174.666 176.600 -0.006 0.000 1.164 34 K CA 1.052 57.345 56.287 0.011 0.000 0.816 34 K CB -1.053 31.459 32.500 0.020 0.000 1.256 34 K HN 0.133 8.374 8.250 0.040 0.032 0.497 35 V N -2.388 117.512 119.914 -0.022 0.000 2.604 35 V HA 0.140 4.176 4.120 -0.140 0.000 0.305 35 V C -1.729 174.269 176.094 -0.159 0.000 1.043 35 V CA -0.897 61.303 62.300 -0.166 0.000 0.888 35 V CB 3.282 34.898 31.823 -0.346 0.000 0.995 35 V HN 0.169 8.224 8.190 0.044 0.161 0.429 36 L N 6.798 127.929 121.223 -0.153 0.000 2.302 36 L HA 0.537 5.115 4.340 0.117 -0.168 0.285 36 L C -1.395 175.471 176.870 -0.005 0.000 1.090 36 L CA -1.613 53.241 54.840 0.024 0.000 0.866 36 L CB -0.826 41.320 42.059 0.144 0.000 1.244 36 L HN 0.768 8.798 8.230 -0.189 0.086 0.435 37 Y N 7.643 128.032 120.300 0.148 0.000 2.307 37 Y HA 0.128 4.772 4.550 -0.008 -0.098 0.324 37 Y C 0.252 176.161 175.900 0.015 0.000 1.238 37 Y CA 0.667 58.786 58.100 0.032 0.000 1.280 37 Y CB 2.053 40.525 38.460 0.020 0.000 1.248 37 Y HN 0.502 9.029 8.280 0.412 0.000 0.508 38 T N 2.736 117.260 114.554 -0.051 0.000 2.895 38 T HA 0.464 4.712 4.350 -0.169 0.000 0.283 38 T C -0.712 173.702 174.700 -0.476 0.000 1.014 38 T CA -0.796 61.196 62.100 -0.181 0.000 1.037 38 T CB 1.537 70.368 68.868 -0.062 0.000 1.006 38 T HN 0.988 9.067 8.240 -0.071 0.118 0.468 39 Y N 3.227 123.455 120.300 -0.120 0.000 2.896 39 Y HA 0.220 4.774 4.550 0.006 0.000 0.317 39 Y C -0.638 175.225 175.900 -0.061 0.000 1.444 39 Y CA -0.270 57.822 58.100 -0.014 0.000 1.084 39 Y CB 3.852 42.414 38.460 0.169 0.000 1.382 39 Y HN 0.579 8.690 8.280 -0.281 0.000 0.471 40 A N -0.094 122.846 122.820 0.199 0.000 1.853 40 A HA 0.237 4.598 4.320 0.068 0.000 0.204 40 A C -1.820 175.841 177.584 0.129 0.000 1.724 40 A CA 0.337 52.434 52.037 0.101 0.000 1.105 40 A CB 1.190 20.220 19.000 0.050 0.000 1.101 40 A HN 0.532 8.835 8.150 0.256 0.000 0.495 41 A N -3.684 119.153 122.820 0.028 0.000 2.401 41 A HA 0.527 4.917 4.320 0.116 0.000 0.310 41 A C -0.034 177.273 177.584 -0.461 0.000 1.075 41 A CA -2.309 49.684 52.037 -0.073 0.000 0.746 41 A CB 2.499 21.470 19.000 -0.049 0.000 1.277 41 A HN -0.675 7.490 8.150 0.025 0.000 0.425 42 S N 1.178 116.435 115.700 -0.738 0.000 2.370 42 S HA -0.271 2.890 4.470 -2.181 0.000 0.226 42 S C 1.133 175.313 174.600 -0.699 0.000 1.033 42 S CA 3.028 60.480 58.200 -1.245 0.000 1.011 42 S CB 0.269 62.807 63.200 -1.104 0.000 0.852 42 S HN 0.128 8.181 8.310 -0.429 0.000 0.457 43 E N 0.128 120.087 120.200 -0.402 0.000 2.320 43 E HA 0.118 4.301 4.350 -0.280 0.000 0.234 43 E C -1.302 175.184 176.600 -0.190 0.000 1.290 43 E CA -0.654 55.592 56.400 -0.258 0.000 1.545 43 E CB -0.175 29.423 29.700 -0.170 0.000 1.379 43 E HN 0.123 8.288 8.360 -0.323 0.002 0.437 44 D N -1.932 118.333 120.400 -0.225 0.000 2.371 44 D HA -0.128 4.477 4.640 -0.059 0.000 0.242 44 D C 0.640 176.911 176.300 -0.048 0.000 1.218 44 D CA -0.035 53.912 54.000 -0.088 0.000 0.945 44 D CB 0.871 41.685 40.800 0.023 0.000 1.137 44 D HN -0.436 7.627 8.370 -0.366 0.087 0.464 45 V N -4.487 115.433 119.914 0.010 0.000 3.523 45 V HA 0.003 4.116 4.120 -0.012 0.000 0.255 45 V C -1.085 175.039 176.094 0.051 0.000 1.226 45 V CA 0.229 62.536 62.300 0.011 0.000 1.092 45 V CB 0.421 32.246 31.823 0.003 0.000 0.817 45 V HN 0.340 8.548 8.190 0.031 0.000 0.458 46 A N -0.809 122.073 122.820 0.104 0.000 2.594 46 A HA 0.066 4.465 4.320 0.133 0.000 0.296 46 A C -1.729 175.937 177.584 0.136 0.000 1.056 46 A CA -0.707 51.399 52.037 0.116 0.000 0.693 46 A CB 1.717 20.747 19.000 0.050 0.000 1.278 46 A HN -0.646 7.576 8.150 0.119 0.000 0.408 47 A N 0.048 122.867 122.820 -0.001 0.000 2.462 47 A HA -0.008 3.894 4.320 -0.791 -0.056 0.243 47 A C 0.174 177.644 177.584 -0.189 0.000 1.076 47 A CA -0.114 51.643 52.037 -0.466 0.000 0.773 47 A CB 0.504 19.079 19.000 -0.708 0.000 1.010 47 A HN 0.180 8.339 8.150 0.016 0.000 0.493 48 L N 1.667 122.776 121.223 -0.190 0.000 2.056 48 L HA -0.226 4.093 4.340 -0.035 0.000 0.207 48 L C 0.693 177.534 176.870 -0.047 0.000 1.078 48 L CA 1.627 56.422 54.840 -0.074 0.000 0.749 48 L CB 0.231 42.257 42.059 -0.056 0.000 0.901 48 L HN 0.376 8.338 8.230 -0.282 0.099 0.433 49 E N -5.264 114.897 120.200 -0.065 0.000 2.445 49 E HA 0.258 4.620 4.350 0.019 0.000 0.279 49 E C -2.354 174.259 176.600 0.021 0.000 1.018 49 E CA -1.366 55.036 56.400 0.003 0.000 0.816 49 E CB 4.141 33.864 29.700 0.037 0.000 1.356 49 E HN -0.748 7.527 8.360 -0.142 0.000 0.462 50 S N -0.254 115.457 115.700 0.018 0.000 2.619 50 S HA 0.261 4.625 4.470 -0.177 0.000 0.280 50 S C -1.066 173.458 174.600 -0.127 0.000 1.150 50 S CA -0.737 57.396 58.200 -0.112 0.000 0.978 50 S CB 2.130 65.291 63.200 -0.065 0.000 1.041 50 S HN 0.318 8.646 8.310 0.030 0.000 0.485 51 Q N 1.597 121.273 119.800 -0.206 0.000 2.263 51 Q HA 0.513 4.802 4.340 -0.084 0.000 0.266 51 Q C -2.712 173.144 176.000 -0.239 0.000 1.002 51 Q CA -2.420 53.294 55.803 -0.149 0.000 0.790 51 Q CB 3.304 31.997 28.738 -0.075 0.000 1.272 51 Q HN 0.076 8.163 8.270 -0.304 0.000 0.435 52 P HA 0.050 4.392 4.420 -0.131 0.000 0.275 52 P C -0.866 176.407 177.300 -0.045 0.000 1.228 52 P CA -0.331 62.723 63.100 -0.077 0.000 0.786 52 P CB 0.765 32.474 31.700 0.015 0.000 0.927 53 L N -0.737 120.486 121.223 -0.001 0.000 2.888 53 L HA 0.208 4.533 4.340 -0.025 0.000 0.237 53 L C -0.995 176.049 176.870 0.290 0.000 1.288 53 L CA -0.667 54.239 54.840 0.110 0.000 1.110 53 L CB -0.598 41.522 42.059 0.101 0.000 1.441 53 L HN -0.120 8.107 8.230 -0.005 0.000 0.474 54 L N 0.394 121.808 121.223 0.318 0.000 2.282 54 L HA 0.082 4.522 4.340 0.167 0.000 0.287 54 L C 0.658 177.660 176.870 0.221 0.000 1.075 54 L CA -0.196 54.774 54.840 0.217 0.000 0.839 54 L CB -1.214 40.925 42.059 0.135 0.000 1.219 54 L HN -0.401 7.920 8.230 0.323 0.102 0.434 55 G N 4.777 113.672 108.800 0.158 0.000 2.254 55 G HA2 -0.385 3.580 3.960 0.008 0.000 0.225 55 G HA3 -0.385 3.552 3.960 -0.038 0.000 0.225 55 G C -1.062 173.849 174.900 0.018 0.000 1.003 55 G CA -0.044 45.075 45.100 0.032 0.000 0.622 55 G HN 0.062 8.447 8.290 0.157 0.000 0.507 56 F N -0.227 119.788 119.950 0.109 0.000 2.456 56 F HA -0.189 4.447 4.527 0.181 0.000 0.306 56 F C -0.147 175.710 175.800 0.095 0.000 1.278 56 F CA 2.142 60.226 58.000 0.141 0.000 1.264 56 F CB 0.965 40.053 39.000 0.147 0.000 1.253 56 F HN -0.540 8.013 8.300 0.552 0.078 0.554 57 T N -2.058 112.694 114.554 0.329 0.000 2.762 57 T HA 0.181 4.646 4.350 0.192 0.000 0.301 57 T C -2.136 172.679 174.700 0.193 0.000 1.299 57 T CA -1.212 61.010 62.100 0.204 0.000 1.005 57 T CB 3.071 72.010 68.868 0.118 0.000 1.377 57 T HN 0.731 9.141 8.240 0.433 0.090 0.504 58 V N 0.229 120.232 119.914 0.148 0.000 3.147 58 V HA 0.785 5.187 4.120 0.140 -0.198 0.306 58 V C -1.611 174.559 176.094 0.126 0.000 1.209 58 V CA -1.363 61.017 62.300 0.133 0.000 1.023 58 V CB 4.428 36.324 31.823 0.120 0.000 1.059 58 V HN 0.091 8.360 8.190 0.132 0.000 0.435 59 T N 4.049 118.693 114.554 0.150 0.000 2.893 59 T HA 0.138 4.552 4.350 0.107 0.000 0.337 59 T C -2.557 172.246 174.700 0.171 0.000 1.587 59 T CA -0.884 61.294 62.100 0.130 0.000 1.066 59 T CB 1.327 70.256 68.868 0.101 0.000 1.414 59 T HN 0.241 8.598 8.240 0.196 0.000 0.488 60 L N 4.081 125.388 121.223 0.140 0.000 2.397 60 L HA 0.089 4.567 4.340 0.230 0.000 0.271 60 L C -1.479 175.469 176.870 0.131 0.000 1.148 60 L CA 0.107 55.042 54.840 0.158 0.000 0.825 60 L CB 0.614 42.743 42.059 0.118 0.000 1.117 60 L HN 0.152 8.445 8.230 0.106 0.000 0.456 61 V N 3.560 123.559 119.914 0.141 0.000 2.680 61 V HA 0.311 4.483 4.120 0.086 0.000 0.309 61 V C -0.889 175.261 176.094 0.094 0.000 1.052 61 V CA -2.369 59.994 62.300 0.105 0.000 0.908 61 V CB 3.389 35.274 31.823 0.103 0.000 1.001 61 V HN -0.072 8.222 8.190 0.174 0.000 0.431 62 K N 6.057 126.500 120.400 0.071 0.000 2.009 62 K HA -0.254 4.104 4.320 0.062 0.000 0.210 62 K C -0.338 176.304 176.600 0.070 0.000 1.049 62 K CA 1.514 57.838 56.287 0.062 0.000 0.929 62 K CB 0.147 32.675 32.500 0.046 0.000 0.714 62 K HN 0.395 8.682 8.250 0.062 0.000 0.440 63 D N -3.691 116.752 120.400 0.072 0.000 10.226 63 D HA -0.320 4.371 4.640 0.085 0.000 0.359 63 D C 0.480 176.824 176.300 0.073 0.000 2.990 63 D CA 1.674 55.728 54.000 0.089 0.000 2.347 63 D CB 0.143 41.018 40.800 0.125 0.000 1.140 63 D HN -0.379 8.029 8.370 0.063 0.000 1.059 64 E N 0.466 120.716 120.200 0.084 0.000 2.290 64 E HA -0.115 4.264 4.350 0.049 0.000 0.199 64 E C 0.638 177.277 176.600 0.064 0.000 0.912 64 E CA 1.111 57.549 56.400 0.064 0.000 0.924 64 E CB 0.690 30.422 29.700 0.054 0.000 0.901 64 E HN 0.351 8.780 8.360 0.115 0.000 0.487 65 N N -1.006 117.748 118.700 0.090 0.000 2.080 65 N HA -0.133 4.634 4.740 0.044 0.000 0.189 65 N C 0.280 175.807 175.510 0.029 0.000 1.036 65 N CA 2.184 55.267 53.050 0.055 0.000 0.846 65 N CB 0.840 39.356 38.487 0.050 0.000 1.015 65 N HN -0.056 8.514 8.380 0.138 -0.107 0.423 66 S N -3.607 112.117 115.700 0.040 0.000 2.739 66 S HA 0.243 4.730 4.470 0.028 0.000 0.306 66 S C -2.121 172.511 174.600 0.054 0.000 1.115 66 S CA -0.939 57.283 58.200 0.037 0.000 0.985 66 S CB 2.315 65.534 63.200 0.032 0.000 1.133 66 S HN -0.742 7.839 8.310 0.064 -0.232 0.541 67 E N -3.884 116.348 120.200 0.054 0.000 2.364 67 E HA 0.072 4.605 4.350 0.054 -0.150 0.203 67 E C -0.142 176.498 176.600 0.066 0.000 0.888 67 E CA 0.377 56.810 56.400 0.055 0.000 0.989 67 E CB 1.588 31.314 29.700 0.043 0.000 0.985 67 E HN 0.090 8.481 8.360 0.052 0.000 0.499 68 S N -1.658 114.088 115.700 0.076 0.000 2.779 68 S HA 0.172 4.706 4.470 0.106 0.000 0.235 68 S C -1.081 173.590 174.600 0.119 0.000 0.764 68 S CA 0.255 58.511 58.200 0.092 0.000 1.050 68 S CB -0.308 62.932 63.200 0.066 0.000 1.485 68 S HN -0.155 8.198 8.310 0.072 0.000 0.485 69 K N 0.338 120.814 120.400 0.127 0.000 2.447 69 K HA 0.234 4.661 4.320 0.179 0.000 0.205 69 K C -2.165 174.551 176.600 0.194 0.000 1.059 69 K CA -0.095 56.283 56.287 0.153 0.000 1.065 69 K CB 1.231 33.791 32.500 0.100 0.000 0.885 69 K HN 0.122 8.436 8.250 0.106 0.000 0.545 70 V N -0.696 119.335 119.914 0.195 0.000 2.760 70 V HA 0.724 4.986 4.120 0.043 -0.116 0.309 70 V C -2.644 173.598 176.094 0.246 0.000 1.077 70 V CA -1.653 60.721 62.300 0.123 0.000 0.910 70 V CB 3.231 35.069 31.823 0.024 0.000 1.008 70 V HN -0.636 7.611 8.190 0.180 0.051 0.424 71 F N 5.527 125.554 119.950 0.129 0.000 2.679 71 F HA 0.748 5.390 4.527 0.105 -0.052 0.341 71 F C -2.384 173.501 175.800 0.141 0.000 1.095 71 F CA -3.609 54.464 58.000 0.121 0.000 1.004 71 F CB 2.193 41.261 39.000 0.113 0.000 1.388 71 F HN 1.086 8.796 8.300 -0.819 0.099 0.505 72 Q N -3.256 116.710 119.800 0.278 0.000 2.372 72 Q HA 0.481 4.993 4.340 0.108 -0.108 0.273 72 Q C -1.759 174.380 176.000 0.231 0.000 1.078 72 Q CA -1.360 54.549 55.803 0.177 0.000 0.806 72 Q CB 4.738 33.541 28.738 0.109 0.000 1.332 72 Q HN 0.477 8.949 8.270 0.337 0.000 0.435 73 L N 4.954 126.328 121.223 0.253 0.000 2.270 73 L HA 0.358 4.908 4.340 0.148 -0.121 0.286 73 L C -2.234 174.840 176.870 0.339 0.000 1.059 73 L CA -1.090 53.911 54.840 0.269 0.000 0.839 73 L CB 0.777 43.060 42.059 0.373 0.000 1.221 73 L HN 1.022 9.283 8.230 0.240 0.113 0.431 74 L N 6.719 128.103 121.223 0.268 0.000 2.395 74 L HA 0.281 4.923 4.340 0.216 -0.172 0.269 74 L C -1.448 175.594 176.870 0.288 0.000 1.133 74 L CA -0.113 54.864 54.840 0.228 0.000 0.812 74 L CB 1.462 43.600 42.059 0.132 0.000 1.125 74 L HN 0.504 8.773 8.230 0.218 0.092 0.452 75 H N 2.641 121.723 119.070 0.020 0.000 3.036 75 H HA 0.236 4.595 4.556 -0.329 0.000 0.295 75 H C -0.581 174.610 175.328 -0.229 0.000 1.124 75 H CA -0.148 55.745 56.048 -0.258 0.000 1.507 75 H CB 0.918 30.373 29.762 -0.512 0.000 1.591 75 H HN 1.098 9.342 8.280 0.146 0.124 0.510 76 K N 4.975 125.107 120.400 -0.447 0.000 3.583 76 K HA -0.338 3.787 4.320 -0.324 0.000 0.287 76 K C -1.071 175.422 176.600 -0.179 0.000 1.269 76 K CA 1.299 57.361 56.287 -0.376 0.000 0.998 76 K CB -1.392 30.792 32.500 -0.527 0.000 1.284 76 K HN 0.421 8.478 8.250 -0.320 0.000 0.472 77 G N -5.247 103.490 108.800 -0.107 0.000 2.624 77 G HA2 -0.227 3.720 3.960 -0.022 0.000 0.190 77 G HA3 -0.227 3.701 3.960 -0.054 0.000 0.190 77 G C -0.868 174.024 174.900 -0.013 0.000 1.008 77 G CA -0.450 44.624 45.100 -0.045 0.000 0.731 77 G HN 0.040 8.268 8.290 -0.092 0.007 0.478 78 M N -0.421 119.170 119.600 -0.015 0.000 2.277 78 M HA 0.279 4.766 4.480 0.011 0.000 0.350 78 M C -0.605 175.740 176.300 0.075 0.000 1.180 78 M CA -0.237 55.074 55.300 0.019 0.000 1.103 78 M CB 1.731 34.337 32.600 0.010 0.000 1.577 78 M HN -0.816 7.442 8.290 -0.054 0.000 0.459 79 V N 3.263 123.213 119.914 0.060 0.000 2.485 79 V HA -0.296 4.006 4.120 0.131 -0.104 0.287 79 V C -0.234 175.913 176.094 0.088 0.000 1.022 79 V CA 1.556 63.904 62.300 0.079 0.000 1.067 79 V CB 0.185 32.022 31.823 0.023 0.000 0.967 79 V HN 0.191 8.399 8.190 0.029 0.000 0.479 80 F N 9.970 129.900 119.950 -0.034 0.000 2.317 80 F HA 0.029 4.390 4.527 -0.276 0.000 0.290 80 F C -1.441 174.029 175.800 -0.549 0.000 1.075 80 F CA 0.445 58.328 58.000 -0.194 0.000 1.380 80 F CB 2.617 41.682 39.000 0.109 0.000 1.093 80 F HN 1.050 9.418 8.300 0.339 0.136 0.524 81 Y N -6.830 113.384 120.300 -0.144 0.000 2.662 81 Y HA 0.183 4.587 4.550 -0.427 -0.111 0.334 81 Y C -2.127 173.500 175.900 -0.455 0.000 1.185 81 Y CA -0.940 56.890 58.100 -0.450 0.000 1.074 81 Y CB 2.952 40.980 38.460 -0.721 0.000 1.330 81 Y HN -0.862 7.496 8.280 0.129 0.000 0.458 82 V N -1.055 118.627 119.914 -0.386 0.000 2.973 82 V HA 0.310 4.417 4.120 -0.189 -0.101 0.314 82 V C -1.084 174.540 176.094 -0.783 0.000 1.066 82 V CA -0.137 61.955 62.300 -0.347 0.000 1.021 82 V CB 1.508 33.245 31.823 -0.144 0.000 1.076 82 V HN 1.204 9.066 8.190 -0.325 0.133 0.462 83 F N 0.982 120.699 119.950 -0.389 0.000 2.605 83 F HA 0.546 5.089 4.527 -0.399 -0.255 0.320 83 F C -1.895 173.316 175.800 -0.982 0.000 1.159 83 F CA -1.063 56.464 58.000 -0.789 0.000 0.999 83 F CB 4.650 42.825 39.000 -1.374 0.000 1.258 83 F HN 0.860 8.969 8.300 -0.318 0.000 0.464 84 K N 3.775 123.936 120.400 -0.399 0.000 2.206 84 K HA 0.491 4.755 4.320 -0.259 -0.100 0.264 84 K C -1.886 174.632 176.600 -0.136 0.000 0.967 84 K CA -1.584 54.529 56.287 -0.290 0.000 0.844 84 K CB 3.383 35.649 32.500 -0.390 0.000 1.099 84 K HN -0.088 8.022 8.250 -0.233 0.000 0.441 85 A N 7.427 130.298 122.820 0.085 0.000 2.294 85 A HA 0.307 4.679 4.320 0.085 0.000 0.330 85 A C -0.746 176.914 177.584 0.128 0.000 1.133 85 A CA -1.467 50.683 52.037 0.189 0.000 0.836 85 A CB 1.535 20.804 19.000 0.449 0.000 1.190 85 A HN 0.837 8.957 8.150 0.148 0.118 0.492 86 D N 0.739 121.220 120.400 0.134 0.000 2.286 86 D HA -0.286 4.400 4.640 0.076 0.000 0.197 86 D C -0.074 176.292 176.300 0.110 0.000 1.015 86 D CA 3.529 57.594 54.000 0.108 0.000 0.871 86 D CB 0.474 41.349 40.800 0.124 0.000 1.044 86 D HN 0.386 8.858 8.370 0.171 0.000 0.459 87 D N -3.899 116.582 120.400 0.135 0.000 2.592 87 D HA 0.103 4.805 4.640 0.103 0.000 0.259 87 D C 0.354 176.745 176.300 0.151 0.000 1.144 87 D CA -0.854 53.222 54.000 0.128 0.000 1.080 87 D CB 1.696 42.573 40.800 0.128 0.000 1.225 87 D HN -0.606 7.858 8.370 0.157 0.000 0.619 88 A N 0.421 123.320 122.820 0.132 0.000 1.877 88 A HA -0.234 4.283 4.320 0.112 -0.129 0.216 88 A C 1.655 179.296 177.584 0.095 0.000 1.186 88 A CA 3.515 55.614 52.037 0.103 0.000 0.620 88 A CB -0.431 18.606 19.000 0.062 0.000 0.822 88 A HN 0.401 8.624 8.150 0.122 0.000 0.443 89 H N -1.304 117.801 119.070 0.058 0.000 2.319 89 H HA -0.220 4.353 4.556 0.028 0.000 0.297 89 H C 2.652 178.008 175.328 0.047 0.000 1.097 89 H CA 3.878 59.950 56.048 0.040 0.000 1.285 89 H CB -0.584 29.195 29.762 0.028 0.000 1.368 89 H HN 0.472 8.911 8.280 0.265 0.000 0.495 90 S N -1.711 114.117 115.700 0.214 0.000 2.351 90 S HA -0.280 4.272 4.470 0.137 0.000 0.220 90 S C 2.422 177.158 174.600 0.227 0.000 1.035 90 S CA 3.504 61.828 58.200 0.206 0.000 1.031 90 S CB -0.617 62.743 63.200 0.267 0.000 0.928 90 S HN 0.042 8.488 8.310 0.227 0.000 0.433 91 T N 4.713 119.414 114.554 0.244 0.000 2.594 91 T HA -0.466 4.067 4.350 0.304 0.000 0.266 91 T C 2.018 176.722 174.700 0.007 0.000 1.070 91 T CA 4.279 66.501 62.100 0.203 0.000 1.166 91 T CB -0.789 68.225 68.868 0.242 0.000 0.862 91 T HN -0.069 8.313 8.240 0.237 0.000 0.436 92 Q N -1.206 118.598 119.800 0.008 0.000 2.096 92 Q HA -0.486 3.823 4.340 -0.051 0.000 0.208 92 Q C 2.421 178.377 176.000 -0.074 0.000 0.993 92 Q CA 3.530 59.305 55.803 -0.047 0.000 0.862 92 Q CB -0.887 27.806 28.738 -0.074 0.000 0.915 92 Q HN 0.062 8.350 8.270 0.031 0.000 0.416 93 R N -0.452 120.009 120.500 -0.066 0.000 2.082 93 R HA -0.364 3.892 4.340 -0.140 0.000 0.234 93 R C 2.407 178.568 176.300 -0.232 0.000 1.136 93 R CA 3.261 59.267 56.100 -0.157 0.000 0.935 93 R CB -0.426 29.753 30.300 -0.202 0.000 0.842 93 R HN -0.275 7.905 8.270 -0.015 0.081 0.430 94 W N -1.043 120.103 121.300 -0.256 0.000 2.318 94 W HA -0.356 4.080 4.660 -0.374 0.000 0.313 94 W C 2.581 178.902 176.519 -0.330 0.000 1.221 94 W CA 3.467 60.592 57.345 -0.367 0.000 1.266 94 W CB -0.203 29.016 29.460 -0.401 0.000 1.150 94 W HN -0.044 8.151 8.180 0.025 0.000 0.496 95 I N -0.584 119.858 120.570 -0.214 0.000 2.039 95 I HA -0.804 3.290 4.170 -0.126 0.000 0.233 95 I C 1.821 177.936 176.117 -0.004 0.000 1.040 95 I CA 4.908 66.128 61.300 -0.133 0.000 1.308 95 I CB -0.457 37.460 38.000 -0.139 0.000 1.035 95 I HN 0.794 8.659 8.210 -0.272 0.182 0.392 96 D N -0.743 119.627 120.400 -0.051 0.000 2.190 96 D HA -0.368 4.264 4.640 -0.014 0.000 0.200 96 D C 2.381 178.641 176.300 -0.067 0.000 0.992 96 D CA 3.668 57.642 54.000 -0.045 0.000 0.854 96 D CB 0.037 40.798 40.800 -0.066 0.000 0.936 96 D HN 0.225 8.448 8.370 -0.074 0.103 0.462 97 A N -0.554 122.179 122.820 -0.145 0.000 1.933 97 A HA -0.221 3.965 4.320 -0.223 0.000 0.218 97 A C 2.031 179.488 177.584 -0.211 0.000 1.175 97 A CA 3.025 54.908 52.037 -0.257 0.000 0.628 97 A CB -0.506 18.205 19.000 -0.483 0.000 0.814 97 A HN 0.585 8.422 8.150 -0.164 0.215 0.444 98 F N -3.530 116.387 119.950 -0.055 0.000 2.416 98 F HA -0.116 4.411 4.527 0.000 0.000 0.296 98 F C 2.226 178.033 175.800 0.010 0.000 1.099 98 F CA 2.951 60.947 58.000 -0.008 0.000 1.427 98 F CB 0.155 39.157 39.000 0.003 0.000 1.079 98 F HN 0.151 8.289 8.300 0.097 0.220 0.536 99 Q N -0.245 119.653 119.800 0.164 0.000 2.062 99 Q HA -0.228 4.194 4.340 0.137 0.000 0.196 99 Q C 2.600 178.639 176.000 0.066 0.000 0.967 99 Q CA 2.823 58.690 55.803 0.107 0.000 0.832 99 Q CB -0.100 28.677 28.738 0.066 0.000 0.899 99 Q HN 0.536 8.664 8.270 0.120 0.214 0.442 100 E N -1.063 119.152 120.200 0.025 0.000 2.516 100 E HA -0.244 4.114 4.350 0.012 0.000 0.199 100 E C 1.372 177.976 176.600 0.008 0.000 1.069 100 E CA 1.982 58.384 56.400 0.003 0.000 0.876 100 E CB 0.019 29.701 29.700 -0.029 0.000 0.843 100 E HN 0.423 8.662 8.360 0.005 0.124 0.530 101 G N -2.679 106.138 108.800 0.029 0.000 2.441 101 G HA2 -0.064 3.899 3.960 0.005 0.000 0.212 101 G HA3 -0.064 3.919 3.960 0.038 0.000 0.212 101 G C 0.982 175.927 174.900 0.075 0.000 1.164 101 G CA 1.341 46.463 45.100 0.035 0.000 0.811 101 G HN 0.103 8.302 8.290 0.053 0.122 0.535 102 T N 0.679 115.300 114.554 0.112 0.000 2.904 102 T HA -0.003 4.646 4.350 0.138 -0.216 0.267 102 T C 1.334 176.081 174.700 0.079 0.000 1.059 102 T CA 1.860 64.034 62.100 0.123 0.000 1.137 102 T CB 0.933 69.897 68.868 0.160 0.000 0.879 102 T HN -0.603 7.714 8.240 0.129 0.000 0.467 103 V N -2.484 117.466 119.914 0.060 0.000 3.743 103 V HA 0.176 4.320 4.120 0.039 0.000 0.274 103 V C -0.191 175.920 176.094 0.029 0.000 1.001 103 V CA -1.374 60.949 62.300 0.039 0.000 0.890 103 V CB 0.920 32.762 31.823 0.032 0.000 1.225 103 V HN -0.673 7.554 8.190 0.062 0.000 0.411 104 S N -0.324 115.387 115.700 0.019 0.000 3.053 104 S HA 0.092 4.569 4.470 0.012 0.000 0.255 104 S C -0.697 173.906 174.600 0.006 0.000 0.976 104 S CA -0.864 57.344 58.200 0.013 0.000 1.159 104 S CB -0.266 62.942 63.200 0.013 0.000 1.110 104 S HN 0.049 8.370 8.310 0.017 0.000 0.633 105 G N 2.255 111.059 108.800 0.006 0.000 2.690 105 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.686 105 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.686 105 G C -2.599 172.303 174.900 0.003 0.000 1.277 105 G CA -0.824 44.277 45.100 0.001 0.000 0.799 105 G HN -0.250 8.046 8.290 0.009 0.000 0.613 106 P HA 0.165 4.587 4.420 0.003 0.000 0.279 106 P C -1.030 176.271 177.300 0.001 0.000 1.282 106 P CA -1.110 61.991 63.100 0.001 0.000 0.788 106 P CB 0.724 32.424 31.700 0.000 0.000 1.139 107 S N 0.661 116.361 115.700 0.001 0.000 2.481 107 S HA 0.100 4.571 4.470 0.001 0.000 0.276 107 S C -0.360 174.239 174.600 -0.001 0.000 1.247 107 S CA 0.419 58.619 58.200 0.000 0.000 1.053 107 S CB -0.174 63.026 63.200 0.001 0.000 0.925 107 S HN -0.029 8.282 8.310 0.001 0.000 0.491 108 S N 3.777 119.477 115.700 -0.001 0.000 2.549 108 S HA 0.326 4.795 4.470 -0.002 0.000 0.280 108 S C -0.179 174.420 174.600 -0.002 0.000 1.109 108 S CA -0.282 57.917 58.200 -0.002 0.000 0.905 108 S CB 1.400 64.599 63.200 -0.003 0.000 1.081 108 S HN 0.124 8.434 8.310 -0.001 0.000 0.477 109 G N 0.000 108.799 108.800 -0.002 0.000 5.446 109 G HA2 0.000 nan 3.960 nan 0.000 0.244 109 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 109 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 109 G HN 0.000 8.289 8.290 -0.002 0.000 0.925