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 1x2l_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAGP GAEEEQLDTA EIAFQVKEQL LKHNIGQRVF GHYVLGLSQG DATA SEQUENCE SVSEILARPK PWRKLTVKGK EPFIKMKQFL SDEQNVLALR TIQVRSGPSS DATA SEQUENCE G 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.897 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 S N 0.430 116.128 115.700 -0.003 0.000 3.024 2 S HA -0.010 4.460 4.470 -0.001 0.000 0.819 2 S C -0.667 173.931 174.600 -0.002 0.000 0.863 2 S CA 0.161 58.360 58.200 -0.001 0.000 1.423 2 S CB 0.433 63.633 63.200 -0.000 0.000 1.032 2 S HN 0.082 8.390 8.310 -0.003 0.000 0.510 3 S N 2.007 117.705 115.700 -0.002 0.000 3.799 3 S HA 0.144 4.612 4.470 -0.003 0.000 0.170 3 S C -0.346 174.252 174.600 -0.002 0.000 0.840 3 S CA 0.037 58.235 58.200 -0.003 0.000 1.025 3 S CB 0.741 63.939 63.200 -0.004 0.000 1.455 3 S HN 0.216 8.525 8.310 -0.002 0.000 0.804 4 G N 0.954 109.753 108.800 -0.002 0.000 2.324 4 G HA2 0.252 4.212 3.960 -0.001 0.000 0.293 4 G HA3 0.252 4.211 3.960 -0.002 0.000 0.293 4 G C -2.410 172.488 174.900 -0.003 0.000 1.297 4 G CA -0.682 44.417 45.100 -0.002 0.000 0.853 4 G HN 0.345 8.633 8.290 -0.003 0.000 0.535 5 S N -0.525 115.174 115.700 -0.002 0.000 2.563 5 S HA 0.593 5.060 4.470 -0.004 0.000 0.279 5 S C -1.644 172.955 174.600 -0.002 0.000 1.155 5 S CA -0.614 57.584 58.200 -0.003 0.000 0.928 5 S CB 2.590 65.788 63.200 -0.003 0.000 1.107 5 S HN 0.481 8.790 8.310 -0.002 0.000 0.462 6 S N 2.857 118.556 115.700 -0.003 0.000 2.737 6 S HA 0.478 4.947 4.470 -0.002 0.000 0.269 6 S C -1.555 173.043 174.600 -0.003 0.000 1.150 6 S CA -0.209 57.990 58.200 -0.002 0.000 1.077 6 S CB 1.281 64.480 63.200 -0.002 0.000 1.075 6 S HN 0.752 9.060 8.310 -0.003 0.000 0.476 7 G N 4.650 113.449 108.800 -0.003 0.000 3.532 7 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.272 7 G HA3 -0.043 3.915 3.960 -0.004 0.000 0.272 7 G C -1.689 173.210 174.900 -0.002 0.000 3.843 7 G CA 0.996 46.095 45.100 -0.003 0.000 0.482 7 G HN 0.216 8.505 8.290 -0.002 0.000 0.274 8 A N 1.481 124.300 122.820 -0.002 0.000 2.429 8 A HA 0.160 4.479 4.320 -0.001 0.000 0.242 8 A C -0.013 177.570 177.584 -0.001 0.000 1.088 8 A CA 0.054 52.090 52.037 -0.001 0.000 0.784 8 A CB 0.406 19.405 19.000 -0.000 0.000 1.038 8 A HN 0.332 8.481 8.150 -0.001 0.000 0.501 9 G N 0.162 108.962 108.800 -0.000 0.000 2.525 9 G HA2 -0.101 3.859 3.960 0.001 0.000 0.234 9 G HA3 -0.101 3.859 3.960 0.000 0.000 0.234 9 G C -2.031 172.870 174.900 0.001 0.000 3.352 9 G CA -0.693 44.408 45.100 0.001 0.000 0.863 9 G HN 0.060 8.350 8.290 0.000 0.000 0.529 10 P HA 0.226 4.648 4.420 0.003 0.000 0.270 10 P C -0.506 176.798 177.300 0.005 0.000 1.227 10 P CA -0.177 62.925 63.100 0.004 0.000 0.788 10 P CB 0.776 32.479 31.700 0.005 0.000 0.926 11 G N -2.756 106.049 108.800 0.008 0.000 2.523 11 G HA2 0.462 4.428 3.960 0.010 0.000 0.291 11 G HA3 0.462 4.427 3.960 0.009 0.000 0.291 11 G C -2.232 172.677 174.900 0.015 0.000 1.450 11 G CA -0.156 44.950 45.100 0.010 0.000 0.790 11 G HN 0.376 8.671 8.290 0.008 0.000 0.496 12 A N 0.923 123.754 122.820 0.018 0.000 3.201 12 A HA 0.270 4.607 4.320 0.028 0.000 0.312 12 A C -0.810 176.792 177.584 0.030 0.000 1.011 12 A CA 0.181 52.233 52.037 0.025 0.000 0.987 12 A CB 0.502 19.517 19.000 0.024 0.000 1.060 12 A HN 0.035 8.195 8.150 0.017 0.000 0.505 13 E N -0.471 119.747 120.200 0.030 0.000 2.283 13 E HA 0.157 4.533 4.350 0.043 0.000 0.271 13 E C -0.506 176.127 176.600 0.055 0.000 1.031 13 E CA -0.454 55.969 56.400 0.039 0.000 0.868 13 E CB 1.095 30.812 29.700 0.028 0.000 1.094 13 E HN -0.179 8.195 8.360 0.023 0.000 0.401 14 E N 1.416 121.667 120.200 0.085 0.000 2.316 14 E HA -0.058 4.373 4.350 0.135 0.000 0.275 14 E C -1.099 175.564 176.600 0.105 0.000 1.029 14 E CA 0.256 56.737 56.400 0.136 0.000 0.871 14 E CB 0.709 30.528 29.700 0.200 0.000 1.022 14 E HN 0.201 8.609 8.360 0.080 0.000 0.418 15 E N 4.107 124.326 120.200 0.031 0.000 2.404 15 E HA 0.215 4.566 4.350 0.001 0.000 0.264 15 E C -1.838 174.564 176.600 -0.331 0.000 0.946 15 E CA -1.692 54.662 56.400 -0.076 0.000 0.806 15 E CB 2.488 32.124 29.700 -0.108 0.000 1.334 15 E HN -0.160 8.202 8.360 0.004 0.000 0.429 16 Q N -0.694 118.853 119.800 -0.421 0.000 2.314 16 Q HA -0.030 3.175 4.340 -1.891 0.000 0.258 16 Q C -0.829 174.618 176.000 -0.921 0.000 0.954 16 Q CA 0.158 55.421 55.803 -0.899 0.000 0.890 16 Q CB 0.579 29.102 28.738 -0.358 0.000 1.210 16 Q HN 0.186 8.311 8.270 -0.241 0.000 0.410 17 L N 1.944 122.376 121.223 -1.318 0.000 2.385 17 L HA 0.189 4.246 4.340 -0.471 0.000 0.273 17 L C -1.071 175.568 176.870 -0.386 0.000 0.990 17 L CA -1.502 52.900 54.840 -0.730 0.000 0.821 17 L CB 2.616 44.216 42.059 -0.765 0.000 1.279 17 L HN 0.016 6.940 8.230 -2.177 0.000 0.412 18 D N 3.559 123.845 120.400 -0.191 0.000 2.348 18 D HA 0.045 4.631 4.640 -0.089 0.000 0.259 18 D C 0.974 177.251 176.300 -0.039 0.000 1.296 18 D CA 0.025 53.973 54.000 -0.088 0.000 0.931 18 D CB 0.077 40.851 40.800 -0.043 0.000 1.067 18 D HN 0.254 8.523 8.370 -0.167 0.000 0.503 19 T N 2.917 117.404 114.554 -0.112 0.000 2.821 19 T HA -0.315 3.928 4.350 -0.178 0.000 0.267 19 T C 1.210 176.014 174.700 0.174 0.000 1.046 19 T CA 3.977 65.959 62.100 -0.196 0.000 1.139 19 T CB -0.388 68.097 68.868 -0.639 0.000 0.871 19 T HN 0.004 8.175 8.240 -0.116 0.000 0.454 20 A N 1.296 124.179 122.820 0.105 0.000 2.015 20 A HA -0.244 4.190 4.320 0.191 0.000 0.219 20 A C 1.943 179.634 177.584 0.178 0.000 1.163 20 A CA 2.809 54.931 52.037 0.141 0.000 0.646 20 A CB -1.021 18.016 19.000 0.063 0.000 0.806 20 A HN 0.467 8.637 8.150 0.034 0.000 0.448 21 E N -0.178 120.111 120.200 0.149 0.000 2.051 21 E HA -0.193 4.284 4.350 0.211 0.000 0.189 21 E C 2.000 178.755 176.600 0.258 0.000 0.979 21 E CA 2.254 58.765 56.400 0.186 0.000 0.803 21 E CB -0.230 29.529 29.700 0.097 0.000 0.761 21 E HN -0.767 7.503 8.360 0.108 0.155 0.451 22 I N -0.167 120.553 120.570 0.251 0.000 2.163 22 I HA -0.597 3.712 4.170 0.231 0.000 0.243 22 I C 1.817 178.089 176.117 0.258 0.000 1.085 22 I CA 4.510 65.983 61.300 0.287 0.000 1.347 22 I CB -0.183 38.076 38.000 0.431 0.000 1.044 22 I HN 0.175 8.515 8.210 0.217 0.000 0.408 23 A N -0.025 122.987 122.820 0.321 0.000 1.865 23 A HA -0.325 4.075 4.320 0.133 0.000 0.217 23 A C 1.663 179.342 177.584 0.159 0.000 1.191 23 A CA 2.973 55.143 52.037 0.221 0.000 0.623 23 A CB -0.721 18.444 19.000 0.275 0.000 0.826 23 A HN 0.231 8.515 8.150 0.406 0.110 0.444 24 F N 0.281 120.268 119.950 0.062 0.000 2.011 24 F HA -0.486 4.051 4.527 0.016 0.000 0.296 24 F C 1.877 177.684 175.800 0.011 0.000 1.144 24 F CA 3.455 61.472 58.000 0.029 0.000 1.185 24 F CB -0.153 38.868 39.000 0.034 0.000 0.961 24 F HN -0.309 8.107 8.300 0.375 0.109 0.485 25 Q N -1.624 118.177 119.800 0.002 0.000 2.152 25 Q HA -0.456 3.726 4.340 -0.264 0.000 0.206 25 Q C 2.725 178.654 176.000 -0.118 0.000 0.985 25 Q CA 3.475 59.225 55.803 -0.088 0.000 0.863 25 Q CB -0.168 28.632 28.738 0.104 0.000 0.904 25 Q HN 0.369 8.711 8.270 0.295 0.104 0.422 26 V N 0.305 120.158 119.914 -0.102 0.000 2.261 26 V HA -0.616 3.385 4.120 -0.198 0.000 0.246 26 V C 1.552 177.451 176.094 -0.324 0.000 1.047 26 V CA 4.824 66.967 62.300 -0.262 0.000 1.015 26 V CB -0.247 31.341 31.823 -0.392 0.000 0.642 26 V HN 0.280 8.441 8.190 -0.027 0.013 0.446 27 K N -1.045 119.191 120.400 -0.274 0.000 2.063 27 K HA -0.476 3.698 4.320 -0.244 0.000 0.208 27 K C 2.439 178.881 176.600 -0.263 0.000 1.048 27 K CA 4.028 60.167 56.287 -0.247 0.000 0.928 27 K CB -0.452 31.941 32.500 -0.179 0.000 0.713 27 K HN -0.516 7.606 8.250 -0.213 0.000 0.442 28 E N -1.031 118.955 120.200 -0.357 0.000 2.023 28 E HA -0.344 3.817 4.350 -0.314 0.000 0.196 28 E C 2.814 179.288 176.600 -0.209 0.000 1.003 28 E CA 2.837 59.035 56.400 -0.337 0.000 0.809 28 E CB -0.788 28.645 29.700 -0.446 0.000 0.755 28 E HN -0.097 7.991 8.360 -0.454 0.000 0.449 29 Q N -1.383 118.331 119.800 -0.142 0.000 2.124 29 Q HA -0.257 4.051 4.340 -0.053 0.000 0.202 29 Q C 2.932 178.936 176.000 0.007 0.000 0.977 29 Q CA 2.760 58.546 55.803 -0.027 0.000 0.850 29 Q CB -0.085 28.722 28.738 0.115 0.000 0.901 29 Q HN -0.071 8.105 8.270 -0.157 0.000 0.429 30 L N -0.457 120.719 121.223 -0.079 0.000 2.005 30 L HA -0.382 3.982 4.340 0.041 0.000 0.207 30 L C 2.575 179.413 176.870 -0.054 0.000 1.072 30 L CA 3.071 57.876 54.840 -0.059 0.000 0.744 30 L CB -0.359 41.598 42.059 -0.170 0.000 0.895 30 L HN 0.179 8.309 8.230 -0.166 0.000 0.433 31 L N -0.964 120.194 121.223 -0.109 0.000 2.079 31 L HA -0.400 3.894 4.340 -0.076 0.000 0.210 31 L C 2.688 179.468 176.870 -0.149 0.000 1.081 31 L CA 2.987 57.762 54.840 -0.109 0.000 0.752 31 L CB -0.404 41.582 42.059 -0.121 0.000 0.896 31 L HN 0.409 8.555 8.230 -0.141 0.000 0.433 32 K N -0.928 119.330 120.400 -0.236 0.000 2.173 32 K HA -0.370 3.744 4.320 -0.343 0.000 0.207 32 K C 0.762 176.956 176.600 -0.677 0.000 1.046 32 K CA 2.593 58.600 56.287 -0.466 0.000 0.929 32 K CB 0.004 32.162 32.500 -0.569 0.000 0.720 32 K HN 0.266 8.209 8.250 -0.200 0.187 0.453 33 H N -5.450 113.606 119.070 -0.023 0.000 2.767 33 H HA 0.199 4.747 4.556 -0.014 0.000 0.260 33 H C -1.341 173.981 175.328 -0.011 0.000 1.172 33 H CA -0.931 55.110 56.048 -0.013 0.000 1.048 33 H CB 0.288 30.048 29.762 -0.005 0.000 1.697 33 H HN -0.529 7.538 8.280 -0.132 0.134 0.606 34 N N -2.152 116.567 118.700 0.030 0.000 2.754 34 N HA -0.431 4.300 4.740 -0.014 0.000 0.248 34 N C -0.823 174.706 175.510 0.031 0.000 1.093 34 N CA 1.391 54.449 53.050 0.014 0.000 0.699 34 N CB -1.759 36.735 38.487 0.011 0.000 1.016 34 N HN -0.097 8.049 8.380 -0.034 0.213 0.552 35 I N -2.610 117.988 120.570 0.047 0.000 2.764 35 I HA -0.022 4.182 4.170 0.057 0.000 0.294 35 I C -0.213 175.921 176.117 0.028 0.000 1.045 35 I CA 0.042 61.375 61.300 0.056 0.000 1.340 35 I CB 1.249 39.307 38.000 0.097 0.000 1.436 35 I HN -0.286 7.823 8.210 0.045 0.128 0.567 36 G N 0.091 108.918 108.800 0.045 0.000 2.371 36 G HA2 0.207 4.176 3.960 0.016 0.000 0.326 36 G HA3 0.207 4.192 3.960 0.042 0.000 0.326 36 G C -0.179 174.763 174.900 0.071 0.000 1.127 36 G CA -1.397 43.727 45.100 0.039 0.000 0.885 36 G HN 0.004 8.330 8.290 0.061 0.000 0.477 37 Q N 3.119 122.948 119.800 0.049 0.000 2.135 37 Q HA -0.515 3.886 4.340 0.101 0.000 0.204 37 Q C 2.283 178.370 176.000 0.146 0.000 0.981 37 Q CA 3.761 59.616 55.803 0.087 0.000 0.856 37 Q CB 0.053 28.814 28.738 0.038 0.000 0.902 37 Q HN 0.554 8.835 8.270 0.019 0.000 0.425 38 R N -0.742 119.818 120.500 0.100 0.000 2.082 38 R HA -0.368 4.022 4.340 0.082 0.000 0.234 38 R C 2.051 178.448 176.300 0.162 0.000 1.136 38 R CA 3.774 59.929 56.100 0.091 0.000 0.935 38 R CB -0.575 29.744 30.300 0.032 0.000 0.842 38 R HN 0.177 8.470 8.270 0.071 0.020 0.430 39 V N -0.999 119.028 119.914 0.188 0.000 2.332 39 V HA -0.514 3.852 4.120 0.410 0.000 0.248 39 V C 1.827 178.129 176.094 0.347 0.000 1.055 39 V CA 3.797 66.278 62.300 0.302 0.000 1.038 39 V CB -0.206 31.742 31.823 0.207 0.000 0.651 39 V HN -0.494 7.780 8.190 0.140 0.000 0.450 40 F N 0.561 120.570 119.950 0.097 0.000 2.095 40 F HA -0.412 4.130 4.527 0.025 0.000 0.298 40 F C 1.660 177.463 175.800 0.005 0.000 1.104 40 F CA 3.703 61.707 58.000 0.008 0.000 1.232 40 F CB -0.096 38.843 39.000 -0.101 0.000 0.987 40 F HN -0.591 7.915 8.300 0.343 0.000 0.475 41 G N -3.760 105.060 108.800 0.033 0.000 2.484 41 G HA2 -0.394 3.396 3.960 -0.283 0.000 0.218 41 G HA3 -0.394 3.581 3.960 0.025 0.000 0.218 41 G C 0.351 175.219 174.900 -0.052 0.000 1.130 41 G CA 1.878 46.929 45.100 -0.082 0.000 0.784 41 G HN 0.278 8.620 8.290 0.214 0.076 0.543 42 H N 3.938 122.968 119.070 -0.065 0.000 2.372 42 H HA 0.119 4.731 4.556 -0.141 -0.140 0.301 42 H C 2.132 177.319 175.328 -0.235 0.000 1.065 42 H CA 3.180 59.154 56.048 -0.123 0.000 1.364 42 H CB 0.688 30.413 29.762 -0.061 0.000 1.406 42 H HN 0.243 8.444 8.280 0.222 0.212 0.521 43 Y N -2.333 117.879 120.300 -0.146 0.000 2.186 43 Y HA -0.189 4.210 4.550 -0.251 0.000 0.286 43 Y C 1.879 177.637 175.900 -0.236 0.000 1.109 43 Y CA 3.920 61.907 58.100 -0.188 0.000 1.099 43 Y CB 0.898 39.320 38.460 -0.064 0.000 1.030 43 Y HN -0.196 8.245 8.280 0.268 0.000 0.495 44 V N -3.265 116.544 119.914 -0.175 0.000 2.343 44 V HA -0.579 3.464 4.120 -0.129 0.000 0.247 44 V C 1.516 177.391 176.094 -0.365 0.000 1.051 44 V CA 3.253 65.344 62.300 -0.348 0.000 1.036 44 V CB 0.191 31.485 31.823 -0.880 0.000 0.654 44 V HN -0.444 7.631 8.190 -0.192 0.000 0.451 45 L N -5.856 115.110 121.223 -0.428 0.000 2.286 45 L HA 0.007 4.192 4.340 -0.259 0.000 0.203 45 L C 0.891 177.639 176.870 -0.202 0.000 1.068 45 L CA 0.680 55.338 54.840 -0.303 0.000 0.811 45 L CB 0.648 42.516 42.059 -0.319 0.000 0.989 45 L HN -0.674 7.258 8.230 -0.496 0.000 0.467 46 G N -2.338 106.334 108.800 -0.212 0.000 2.132 46 G HA2 -0.375 3.591 3.960 -0.289 0.000 0.228 46 G HA3 -0.375 3.477 3.960 -0.181 0.000 0.228 46 G C -0.476 174.348 174.900 -0.127 0.000 1.000 46 G CA 0.623 45.602 45.100 -0.201 0.000 0.693 46 G HN -0.130 7.907 8.290 -0.226 0.117 0.515 47 L N -2.800 118.367 121.223 -0.093 0.000 2.335 47 L HA 0.424 4.737 4.340 -0.045 0.000 0.268 47 L C 0.245 177.114 176.870 -0.001 0.000 1.016 47 L CA -2.155 52.656 54.840 -0.048 0.000 0.805 47 L CB 2.466 44.491 42.059 -0.057 0.000 1.311 47 L HN 0.152 8.318 8.230 -0.108 0.000 0.456 48 S N -0.454 115.249 115.700 0.006 0.000 2.584 48 S HA -0.090 4.403 4.470 0.038 0.000 0.270 48 S C 1.286 175.897 174.600 0.018 0.000 1.346 48 S CA 0.148 58.359 58.200 0.018 0.000 1.018 48 S CB 1.335 64.539 63.200 0.006 0.000 0.899 48 S HN 0.250 8.556 8.310 -0.007 0.000 0.542 49 Q N 4.552 124.364 119.800 0.019 0.000 2.029 49 Q HA -0.335 4.028 4.340 0.038 0.000 0.209 49 Q C 2.104 178.113 176.000 0.016 0.000 0.999 49 Q CA 4.071 59.887 55.803 0.022 0.000 0.857 49 Q CB -0.443 28.300 28.738 0.009 0.000 0.926 49 Q HN 0.634 8.911 8.270 0.011 0.000 0.415 50 G N -2.161 106.644 108.800 0.008 0.000 2.432 50 G HA2 -0.211 3.755 3.960 0.009 0.000 0.219 50 G HA3 -0.211 3.752 3.960 0.005 0.000 0.219 50 G C 1.442 176.346 174.900 0.006 0.000 1.135 50 G CA 1.849 46.953 45.100 0.007 0.000 0.767 50 G HN 0.377 8.670 8.290 0.005 0.000 0.550 51 S N 2.493 118.194 115.700 0.002 0.000 2.344 51 S HA -0.202 4.268 4.470 -0.001 0.000 0.217 51 S C 2.072 176.667 174.600 -0.009 0.000 1.033 51 S CA 3.918 62.116 58.200 -0.004 0.000 1.017 51 S CB -0.286 62.907 63.200 -0.012 0.000 0.941 51 S HN -0.317 7.873 8.310 0.002 0.121 0.430 52 V N -0.712 119.195 119.914 -0.011 0.000 2.407 52 V HA -0.433 3.652 4.120 -0.059 0.000 0.248 52 V C 1.335 177.428 176.094 -0.001 0.000 1.055 52 V CA 3.757 66.046 62.300 -0.018 0.000 1.049 52 V CB -0.461 31.373 31.823 0.018 0.000 0.662 52 V HN -0.499 7.687 8.190 -0.006 0.000 0.455 53 S N 0.660 116.368 115.700 0.013 0.000 2.374 53 S HA -0.457 4.022 4.470 0.015 0.000 0.227 53 S C 2.047 176.658 174.600 0.019 0.000 1.037 53 S CA 4.278 62.487 58.200 0.016 0.000 1.024 53 S CB -0.469 62.741 63.200 0.016 0.000 0.861 53 S HN 0.015 8.326 8.310 0.016 0.009 0.456 54 E N 2.030 122.241 120.200 0.018 0.000 2.051 54 E HA -0.260 4.110 4.350 0.033 0.000 0.192 54 E C 2.197 178.824 176.600 0.045 0.000 0.991 54 E CA 2.618 59.036 56.400 0.030 0.000 0.799 54 E CB -0.665 29.051 29.700 0.026 0.000 0.748 54 E HN -0.629 7.739 8.360 0.013 0.000 0.449 55 I N -1.124 119.461 120.570 0.026 0.000 2.286 55 I HA -0.402 3.841 4.170 0.122 0.000 0.248 55 I C 2.099 178.257 176.117 0.069 0.000 1.115 55 I CA 3.529 64.850 61.300 0.036 0.000 1.392 55 I CB -0.236 37.685 38.000 -0.132 0.000 1.065 55 I HN -0.713 7.411 8.210 0.001 0.087 0.418 56 L N -3.198 118.042 121.223 0.029 0.000 2.156 56 L HA -0.344 4.040 4.340 0.074 0.000 0.208 56 L C 1.472 178.387 176.870 0.076 0.000 1.095 56 L CA 2.203 57.072 54.840 0.049 0.000 0.770 56 L CB -0.234 41.831 42.059 0.009 0.000 0.914 56 L HN 0.039 8.266 8.230 0.004 0.006 0.439 57 A N -2.168 120.690 122.820 0.064 0.000 1.855 57 A HA -0.149 4.206 4.320 0.059 0.000 0.215 57 A C 0.811 178.443 177.584 0.082 0.000 1.191 57 A CA 1.959 54.033 52.037 0.063 0.000 0.613 57 A CB 0.508 19.535 19.000 0.046 0.000 0.829 57 A HN -0.394 7.667 8.150 0.052 0.120 0.442 58 R N -3.469 117.089 120.500 0.097 0.000 2.629 58 R HA 0.364 4.757 4.340 0.090 0.000 0.277 58 R C -2.666 173.726 176.300 0.154 0.000 1.637 58 R CA -3.318 52.843 56.100 0.101 0.000 1.663 58 R CB 0.600 30.944 30.300 0.073 0.000 1.228 58 R HN 0.297 8.511 8.270 0.094 0.112 0.632 59 P HA 0.149 4.933 4.420 0.521 -0.052 0.244 59 P C -0.485 176.906 177.300 0.152 0.000 1.769 59 P CA -0.855 62.439 63.100 0.324 0.000 1.102 59 P CB -0.912 31.009 31.700 0.368 0.000 1.937 60 K N 4.235 124.711 120.400 0.126 0.000 2.455 60 K HA -0.047 4.300 4.320 0.045 0.000 0.269 60 K C -1.467 175.124 176.600 -0.015 0.000 0.972 60 K CA -0.434 55.882 56.287 0.049 0.000 0.938 60 K CB -0.708 31.821 32.500 0.048 0.000 0.931 60 K HN -0.438 7.890 8.250 0.174 0.027 0.507 61 P HA -0.117 4.306 4.420 0.004 0.000 0.266 61 P C 0.266 177.564 177.300 -0.004 0.000 1.195 61 P CA -0.335 62.765 63.100 0.001 0.000 0.768 61 P CB 0.566 32.274 31.700 0.014 0.000 0.838 62 W N 3.968 125.163 121.300 -0.175 0.000 2.335 62 W HA -0.429 4.086 4.660 -0.242 0.000 0.311 62 W C 1.385 177.849 176.519 -0.092 0.000 1.213 62 W CA 3.571 60.811 57.345 -0.175 0.000 1.274 62 W CB 0.211 29.576 29.460 -0.159 0.000 1.148 62 W HN 0.583 8.864 8.180 0.169 0.000 0.498 63 R N -3.415 117.137 120.500 0.087 0.000 2.170 63 R HA -0.316 4.006 4.340 -0.029 0.000 0.242 63 R C 0.718 176.970 176.300 -0.079 0.000 1.145 63 R CA 2.213 58.311 56.100 -0.003 0.000 0.984 63 R CB -1.724 28.610 30.300 0.057 0.000 0.869 63 R HN 0.023 8.430 8.270 0.228 0.000 0.455 64 K N -2.168 118.186 120.400 -0.077 0.000 2.167 64 K HA -0.145 4.140 4.320 -0.057 0.000 0.203 64 K C 0.297 176.827 176.600 -0.117 0.000 1.052 64 K CA 0.126 56.368 56.287 -0.073 0.000 0.956 64 K CB 0.564 33.041 32.500 -0.039 0.000 0.735 64 K HN -0.211 7.803 8.250 -0.061 0.199 0.451 65 L N -0.637 120.468 121.223 -0.195 0.000 2.417 65 L HA -0.038 4.231 4.340 -0.119 0.000 0.268 65 L C -0.020 176.693 176.870 -0.262 0.000 1.158 65 L CA 0.087 54.801 54.840 -0.211 0.000 0.819 65 L CB 0.456 42.365 42.059 -0.250 0.000 1.112 65 L HN -0.644 7.344 8.230 -0.230 0.103 0.458 66 T N -1.296 113.152 114.554 -0.177 0.000 2.770 66 T HA -0.045 4.209 4.350 -0.160 0.000 0.281 66 T C 1.321 175.909 174.700 -0.187 0.000 0.981 66 T CA -1.306 60.701 62.100 -0.155 0.000 0.955 66 T CB 1.141 69.956 68.868 -0.089 0.000 1.060 66 T HN -0.293 7.873 8.240 -0.123 0.000 0.531 67 V N 1.611 121.444 119.914 -0.136 0.000 2.287 67 V HA -0.408 3.623 4.120 -0.148 0.000 0.248 67 V C 1.491 177.541 176.094 -0.073 0.000 1.053 67 V CA 4.537 66.773 62.300 -0.107 0.000 1.027 67 V CB -0.703 31.085 31.823 -0.058 0.000 0.646 67 V HN 0.368 8.495 8.190 -0.106 0.000 0.447 68 K N -1.993 118.374 120.400 -0.054 0.000 2.515 68 K HA -0.170 4.136 4.320 -0.023 0.000 0.196 68 K C 1.197 177.784 176.600 -0.022 0.000 1.038 68 K CA 1.734 58.002 56.287 -0.032 0.000 0.967 68 K CB -0.960 31.523 32.500 -0.028 0.000 0.780 68 K HN 0.253 8.470 8.250 -0.055 0.000 0.483 69 G N -1.111 107.665 108.800 -0.039 0.000 2.510 69 G HA2 -0.038 3.952 3.960 0.049 0.000 0.212 69 G HA3 -0.038 3.902 3.960 -0.034 0.000 0.212 69 G C 0.776 175.722 174.900 0.077 0.000 1.151 69 G CA 0.841 45.946 45.100 0.007 0.000 0.817 69 G HN -0.148 7.865 8.290 -0.083 0.227 0.534 70 K N 1.079 121.432 120.400 -0.078 0.000 2.296 70 K HA -0.253 4.112 4.320 0.076 0.000 0.200 70 K C 1.319 178.020 176.600 0.168 0.000 1.048 70 K CA 2.794 59.036 56.287 -0.076 0.000 0.966 70 K CB -0.052 32.109 32.500 -0.566 0.000 0.754 70 K HN 0.153 8.214 8.250 -0.172 0.086 0.466 71 E N 0.056 120.305 120.200 0.081 0.000 2.068 71 E HA -0.295 4.102 4.350 0.078 0.000 0.207 71 E C -0.557 176.088 176.600 0.076 0.000 1.032 71 E CA 5.404 61.844 56.400 0.067 0.000 0.839 71 E CB -1.597 28.112 29.700 0.014 0.000 0.758 71 E HN 0.018 8.354 8.360 0.023 0.037 0.457 72 P HA -0.135 4.232 4.420 -0.089 0.000 0.215 72 P C 1.428 178.732 177.300 0.007 0.000 1.157 72 P CA 2.685 65.745 63.100 -0.066 0.000 0.863 72 P CB -0.398 31.188 31.700 -0.190 0.000 0.787 73 F N -3.050 116.995 119.950 0.158 0.000 2.171 73 F HA -0.323 4.324 4.527 0.199 0.000 0.300 73 F C 2.195 178.141 175.800 0.243 0.000 1.090 73 F CA 4.374 62.520 58.000 0.242 0.000 1.293 73 F CB -0.670 38.568 39.000 0.398 0.000 1.013 73 F HN -0.890 7.629 8.300 0.365 0.000 0.486 74 I N -0.314 120.519 120.570 0.438 0.000 2.127 74 I HA -0.709 3.638 4.170 0.295 0.000 0.241 74 I C 1.638 177.874 176.117 0.199 0.000 1.075 74 I CA 4.747 66.229 61.300 0.302 0.000 1.334 74 I CB -0.422 37.744 38.000 0.276 0.000 1.040 74 I HN 0.628 9.107 8.210 0.450 0.000 0.405 75 K N -1.061 119.423 120.400 0.139 0.000 2.063 75 K HA -0.398 3.980 4.320 0.097 0.000 0.208 75 K C 2.912 179.586 176.600 0.123 0.000 1.048 75 K CA 3.402 59.739 56.287 0.082 0.000 0.928 75 K CB -0.253 32.234 32.500 -0.021 0.000 0.713 75 K HN -0.688 7.640 8.250 0.131 0.000 0.442 76 M N -0.954 118.722 119.600 0.127 0.000 2.099 76 M HA -0.374 4.229 4.480 0.206 0.000 0.262 76 M C 1.782 178.261 176.300 0.299 0.000 1.067 76 M CA 4.188 59.617 55.300 0.214 0.000 1.124 76 M CB -0.083 32.636 32.600 0.197 0.000 1.353 76 M HN 0.329 8.680 8.290 0.102 0.000 0.410 77 K N -0.513 120.041 120.400 0.256 0.000 2.097 77 K HA -0.390 4.061 4.320 0.218 0.000 0.206 77 K C 2.846 179.562 176.600 0.193 0.000 1.049 77 K CA 3.275 59.688 56.287 0.210 0.000 0.933 77 K CB -0.138 32.450 32.500 0.146 0.000 0.717 77 K HN 0.185 8.483 8.250 0.264 0.111 0.442 78 Q N -2.009 117.906 119.800 0.191 0.000 2.084 78 Q HA -0.262 4.149 4.340 0.117 0.000 0.202 78 Q C 2.872 178.997 176.000 0.208 0.000 0.978 78 Q CA 2.886 58.787 55.803 0.162 0.000 0.844 78 Q CB -0.325 28.498 28.738 0.141 0.000 0.898 78 Q HN -0.269 8.107 8.270 0.195 0.011 0.426 79 F N 2.463 122.473 119.950 0.100 0.000 2.065 79 F HA -0.351 4.232 4.527 0.094 0.000 0.298 79 F C 1.684 177.547 175.800 0.106 0.000 1.112 79 F CA 3.447 61.520 58.000 0.120 0.000 1.212 79 F CB 0.111 39.234 39.000 0.204 0.000 0.975 79 F HN -0.202 8.269 8.300 0.411 0.075 0.476 80 L N -5.967 115.483 121.223 0.378 0.000 2.456 80 L HA -0.252 4.185 4.340 0.162 0.000 0.224 80 L C 0.505 177.431 176.870 0.092 0.000 1.148 80 L CA 1.505 56.471 54.840 0.211 0.000 0.825 80 L CB -0.343 41.856 42.059 0.233 0.000 0.937 80 L HN -0.082 8.439 8.230 0.485 0.000 0.450 81 S N -2.284 113.465 115.700 0.082 0.000 2.515 81 S HA -0.106 4.387 4.470 0.038 0.000 0.231 81 S C -0.448 174.154 174.600 0.003 0.000 0.987 81 S CA 1.415 59.639 58.200 0.041 0.000 0.936 81 S CB 0.390 63.617 63.200 0.045 0.000 0.766 81 S HN -0.714 7.492 8.310 0.121 0.177 0.528 82 D N -0.150 120.229 120.400 -0.036 0.000 2.764 82 D HA 0.264 4.875 4.640 -0.049 0.000 0.227 82 D C -1.034 175.175 176.300 -0.152 0.000 1.347 82 D CA -0.342 53.615 54.000 -0.073 0.000 0.953 82 D CB 1.612 42.375 40.800 -0.063 0.000 1.476 82 D HN -0.555 7.628 8.370 -0.047 0.159 0.585 83 E N 6.975 127.104 120.200 -0.118 0.000 2.209 83 E HA -0.349 3.904 4.350 -0.162 0.000 0.196 83 E C 1.226 177.712 176.600 -0.189 0.000 0.993 83 E CA 2.745 59.063 56.400 -0.137 0.000 0.819 83 E CB 0.007 29.672 29.700 -0.058 0.000 0.745 83 E HN 0.477 8.794 8.360 -0.073 0.000 0.477 84 Q N -1.815 117.889 119.800 -0.160 0.000 2.226 84 Q HA -0.322 3.931 4.340 -0.145 0.000 0.204 84 Q C 2.352 178.224 176.000 -0.214 0.000 0.975 84 Q CA 2.759 58.469 55.803 -0.156 0.000 0.866 84 Q CB -0.526 28.149 28.738 -0.104 0.000 0.915 84 Q HN -0.056 8.487 8.270 -0.128 -0.349 0.440 85 N N 0.289 118.790 118.700 -0.331 0.000 2.069 85 N HA -0.286 4.321 4.740 -0.221 0.000 0.191 85 N C 2.370 177.568 175.510 -0.519 0.000 1.031 85 N CA 3.553 56.324 53.050 -0.465 0.000 0.852 85 N CB -0.164 37.833 38.487 -0.816 0.000 1.018 85 N HN -0.252 7.898 8.380 -0.331 0.031 0.423 86 V N 0.879 120.406 119.914 -0.645 0.000 2.453 86 V HA -0.339 3.858 4.120 0.127 0.000 0.247 86 V C 1.129 177.125 176.094 -0.164 0.000 1.048 86 V CA 2.908 65.085 62.300 -0.204 0.000 1.049 86 V CB 0.019 31.823 31.823 -0.031 0.000 0.672 86 V HN -0.609 7.193 8.190 -0.646 0.000 0.457 87 L N -1.386 119.682 121.223 -0.257 0.000 2.046 87 L HA -0.418 3.664 4.340 -0.430 0.000 0.208 87 L C 1.953 178.721 176.870 -0.169 0.000 1.077 87 L CA 3.147 57.820 54.840 -0.280 0.000 0.747 87 L CB -0.489 41.433 42.059 -0.227 0.000 0.896 87 L HN -0.708 7.283 8.230 -0.260 0.084 0.432 88 A N -1.946 120.801 122.820 -0.122 0.000 1.969 88 A HA -0.203 4.067 4.320 -0.084 0.000 0.218 88 A C 1.957 179.504 177.584 -0.062 0.000 1.169 88 A CA 2.559 54.547 52.037 -0.082 0.000 0.635 88 A CB -0.323 18.639 19.000 -0.064 0.000 0.810 88 A HN 0.046 8.112 8.150 -0.141 0.000 0.445 89 L N -2.588 118.633 121.223 -0.002 0.000 2.201 89 L HA -0.304 4.019 4.340 -0.028 0.000 0.212 89 L C 2.197 179.068 176.870 0.002 0.000 1.105 89 L CA 2.584 57.452 54.840 0.047 0.000 0.775 89 L CB -0.922 41.300 42.059 0.272 0.000 0.913 89 L HN -0.549 7.558 8.230 0.005 0.126 0.440 90 R N -1.970 118.510 120.500 -0.033 0.000 2.081 90 R HA -0.350 3.994 4.340 0.007 0.000 0.235 90 R C 2.353 178.629 176.300 -0.040 0.000 1.131 90 R CA 3.935 60.014 56.100 -0.035 0.000 0.960 90 R CB -0.514 29.732 30.300 -0.091 0.000 0.856 90 R HN -0.510 7.583 8.270 -0.069 0.136 0.436 91 T N 2.036 116.553 114.554 -0.061 0.000 2.684 91 T HA -0.328 3.995 4.350 -0.045 0.000 0.267 91 T C 1.662 176.319 174.700 -0.072 0.000 1.036 91 T CA 4.719 66.783 62.100 -0.061 0.000 1.148 91 T CB -0.685 68.141 68.868 -0.069 0.000 0.863 91 T HN -0.680 7.516 8.240 -0.073 0.000 0.436 92 I N -1.122 119.376 120.570 -0.120 0.000 2.361 92 I HA -0.407 3.665 4.170 -0.163 0.000 0.251 92 I C 0.760 176.835 176.117 -0.069 0.000 1.133 92 I CA 3.065 64.259 61.300 -0.177 0.000 1.413 92 I CB -0.350 37.394 38.000 -0.428 0.000 1.073 92 I HN -0.859 7.195 8.210 -0.129 0.079 0.424 93 Q N -2.713 117.070 119.800 -0.028 0.000 2.291 93 Q HA -0.185 4.170 4.340 0.026 0.000 0.205 93 Q C 1.884 177.889 176.000 0.008 0.000 0.970 93 Q CA 2.042 57.851 55.803 0.011 0.000 0.876 93 Q CB -0.049 28.706 28.738 0.028 0.000 0.935 93 Q HN -0.512 7.640 8.270 -0.033 0.098 0.455 94 V N -1.132 118.780 119.914 -0.004 0.000 2.255 94 V HA -0.353 3.769 4.120 0.004 0.000 0.243 94 V C 1.929 178.025 176.094 0.003 0.000 1.038 94 V CA 3.116 65.415 62.300 -0.001 0.000 1.008 94 V CB 0.031 31.850 31.823 -0.008 0.000 0.645 94 V HN -0.608 7.424 8.190 -0.016 0.149 0.449 95 R N -1.641 118.858 120.500 -0.003 0.000 2.849 95 R HA -0.119 4.230 4.340 0.016 0.000 0.238 95 R C -0.007 176.316 176.300 0.038 0.000 1.403 95 R CA 0.706 56.812 56.100 0.011 0.000 1.303 95 R CB -1.402 28.898 30.300 -0.000 0.000 1.191 95 R HN -0.113 8.146 8.270 -0.019 0.000 0.533 96 S N -1.373 114.349 115.700 0.038 0.000 2.603 96 S HA -0.032 4.497 4.470 0.098 0.000 0.220 96 S C -0.233 174.390 174.600 0.038 0.000 0.967 96 S CA -0.044 58.190 58.200 0.057 0.000 0.920 96 S CB 0.593 63.821 63.200 0.046 0.000 0.773 96 S HN -0.334 7.871 8.310 0.024 0.119 0.529 97 G N 1.209 110.028 108.800 0.030 0.000 2.327 97 G HA2 -0.049 3.923 3.960 0.020 0.000 0.291 97 G HA3 -0.049 3.919 3.960 0.014 0.000 0.291 97 G C -3.253 171.657 174.900 0.016 0.000 1.290 97 G CA 0.138 45.250 45.100 0.020 0.000 0.857 97 G HN -0.862 7.373 8.290 0.030 0.073 0.520 98 P HA 0.082 4.508 4.420 0.011 0.000 0.244 98 P C -0.906 176.398 177.300 0.008 0.000 1.769 98 P CA -0.614 62.492 63.100 0.010 0.000 1.102 98 P CB -0.966 30.739 31.700 0.008 0.000 1.937 99 S N 3.685 119.390 115.700 0.008 0.000 3.900 99 S HA -0.088 4.386 4.470 0.006 0.000 0.248 99 S C -0.578 174.025 174.600 0.005 0.000 1.310 99 S CA 0.190 58.394 58.200 0.006 0.000 0.915 99 S CB -0.998 62.206 63.200 0.006 0.000 1.588 99 S HN -0.199 8.073 8.310 0.010 0.044 0.472 100 S N 1.405 117.107 115.700 0.005 0.000 3.795 100 S HA -0.299 4.173 4.470 0.004 0.000 0.682 100 S C -1.042 173.561 174.600 0.005 0.000 1.792 100 S CA 0.831 59.033 58.200 0.004 0.000 1.892 100 S CB -0.379 62.823 63.200 0.003 0.000 0.343 100 S HN -0.130 8.146 8.310 0.005 0.037 1.341 101 G N 0.000 108.803 108.800 0.004 0.000 5.446 101 G HA2 0.000 nan 3.960 nan 0.000 0.244 101 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 101 G CA 0.000 45.103 45.100 0.005 0.000 0.502 101 G HN 0.000 8.292 8.290 0.004 0.000 0.925