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 1s5h_1_C DATA FIRST_RESID 22 DATA SEQUENCE SALHWRAAGA ATVLLVIVLL AGSYLAVLAE RGAPGAQLIT YPRALWWSVE DATA SEQUENCE TATCVGYGDL YPVTLWGRLV AVVVMVAGIT SFGLVTAALA TWFVGREQER DATA SEQUENCE RGH 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 22 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 22 S C 0.000 174.600 174.600 0.000 0.000 1.055 22 S CA 0.000 58.211 58.200 0.018 0.000 1.107 22 S CB 0.000 63.202 63.200 0.003 0.000 0.593 23 A N 1.552 124.364 122.820 -0.013 0.000 2.429 23 A HA 0.614 4.934 4.320 -0.000 0.000 0.242 23 A C 1.552 178.972 177.584 -0.273 0.000 1.088 23 A CA 0.316 52.243 52.037 -0.183 0.000 0.784 23 A CB -0.074 18.691 19.000 -0.393 0.000 1.038 23 A HN 2.017 10.167 8.150 -0.000 0.000 0.501 24 L N 0.997 122.094 121.223 -0.209 0.000 1.971 24 L HA -0.254 4.086 4.340 -0.000 0.000 0.215 24 L C 2.487 179.254 176.870 -0.172 0.000 1.072 24 L CA 3.296 58.059 54.840 -0.127 0.000 0.758 24 L CB -1.224 40.813 42.059 -0.038 0.000 0.889 24 L HN 0.972 9.202 8.230 -0.000 0.000 0.433 25 H N -3.605 115.341 119.070 -0.207 0.000 2.390 25 H HA -0.227 4.329 4.556 -0.000 0.000 0.298 25 H C 1.885 177.082 175.328 -0.219 0.000 1.106 25 H CA 1.931 57.800 56.048 -0.297 0.000 1.297 25 H CB -1.303 28.155 29.762 -0.507 0.000 1.375 25 H HN 0.546 8.826 8.280 -0.000 0.000 0.509 26 W N 1.037 122.142 121.300 -0.325 0.000 2.418 26 W HA -0.023 4.637 4.660 -0.000 0.000 0.292 26 W C 3.142 179.575 176.519 -0.143 0.000 1.213 26 W CA 0.919 58.140 57.345 -0.207 0.000 1.283 26 W CB -0.036 29.253 29.460 -0.284 0.000 1.119 26 W HN 0.338 8.518 8.180 -0.000 0.000 0.542 27 R N 0.760 121.303 120.500 0.071 0.000 2.075 27 R HA -0.002 4.338 4.340 -0.000 0.000 0.232 27 R C 1.916 178.226 176.300 0.016 0.000 1.126 27 R CA 1.874 57.990 56.100 0.026 0.000 0.963 27 R CB -1.706 28.589 30.300 -0.008 0.000 0.858 27 R HN 0.255 8.525 8.270 -0.000 0.000 0.435 28 A N 0.742 123.565 122.820 0.005 0.000 1.933 28 A HA 0.264 4.584 4.320 -0.000 0.000 0.218 28 A C 2.801 180.389 177.584 0.007 0.000 1.175 28 A CA 1.791 53.827 52.037 -0.002 0.000 0.628 28 A CB -0.761 18.233 19.000 -0.010 0.000 0.814 28 A HN 0.916 9.066 8.150 -0.000 0.000 0.444 29 A N -0.295 122.552 122.820 0.044 0.000 1.858 29 A HA 0.122 4.442 4.320 -0.000 0.000 0.216 29 A C 2.452 180.047 177.584 0.019 0.000 1.190 29 A CA 1.976 54.045 52.037 0.055 0.000 0.617 29 A CB -1.496 17.606 19.000 0.170 0.000 0.827 29 A HN 0.718 8.868 8.150 -0.000 0.000 0.443 30 G N -0.459 108.360 108.800 0.030 0.000 2.459 30 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.217 30 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.217 30 G C 1.797 176.684 174.900 -0.022 0.000 1.183 30 G CA 1.771 46.869 45.100 -0.004 0.000 0.776 30 G HN 0.876 9.166 8.290 -0.000 0.000 0.552 31 A N 1.137 123.947 122.820 -0.017 0.000 1.940 31 A HA 0.188 4.508 4.320 -0.000 0.000 0.219 31 A C 2.823 180.384 177.584 -0.038 0.000 1.176 31 A CA 2.452 54.474 52.037 -0.025 0.000 0.631 31 A CB -0.812 18.176 19.000 -0.019 0.000 0.814 31 A HN 0.892 9.042 8.150 -0.000 0.000 0.446 32 A N -1.162 121.630 122.820 -0.045 0.000 1.933 32 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 32 A C 2.304 179.825 177.584 -0.104 0.000 1.175 32 A CA 2.282 54.275 52.037 -0.073 0.000 0.628 32 A CB -1.198 17.754 19.000 -0.080 0.000 0.814 32 A HN 0.437 8.587 8.150 -0.000 0.000 0.444 33 T N -0.297 114.197 114.554 -0.099 0.000 2.737 33 T HA -0.107 4.243 4.350 -0.000 0.000 0.265 33 T C 1.902 176.554 174.700 -0.080 0.000 1.038 33 T CA 1.632 63.664 62.100 -0.114 0.000 1.144 33 T CB -0.420 68.398 68.868 -0.084 0.000 0.866 33 T HN 0.175 8.415 8.240 -0.000 0.000 0.434 34 V N 1.318 121.199 119.914 -0.055 0.000 2.343 34 V HA -0.091 4.029 4.120 -0.000 0.000 0.247 34 V C 2.421 178.491 176.094 -0.039 0.000 1.051 34 V CA 1.144 63.420 62.300 -0.040 0.000 1.036 34 V CB -0.674 31.131 31.823 -0.031 0.000 0.654 34 V HN 0.282 8.472 8.190 -0.000 0.000 0.451 35 L N -0.536 120.660 121.223 -0.044 0.000 2.083 35 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 35 L C 2.187 179.030 176.870 -0.044 0.000 1.083 35 L CA 1.701 56.518 54.840 -0.038 0.000 0.752 35 L CB -0.715 41.321 42.059 -0.039 0.000 0.899 35 L HN 0.300 8.530 8.230 -0.000 0.000 0.433 36 L N -1.432 119.748 121.223 -0.073 0.000 2.017 36 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 36 L C 2.420 179.262 176.870 -0.047 0.000 1.073 36 L CA 1.664 56.454 54.840 -0.083 0.000 0.745 36 L CB -0.687 41.276 42.059 -0.160 0.000 0.894 36 L HN 0.066 8.296 8.230 -0.000 0.000 0.432 37 V N 0.009 119.899 119.914 -0.040 0.000 2.324 37 V HA -0.346 3.774 4.120 -0.000 0.000 0.250 37 V C 2.528 178.623 176.094 0.001 0.000 1.060 37 V CA 2.311 64.604 62.300 -0.012 0.000 1.042 37 V CB -0.562 31.254 31.823 -0.011 0.000 0.650 37 V HN 0.450 8.640 8.190 -0.000 0.000 0.450 38 I N -0.560 120.006 120.570 -0.007 0.000 2.226 38 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 38 I C 2.372 178.500 176.117 0.017 0.000 1.100 38 I CA 1.195 62.496 61.300 0.001 0.000 1.374 38 I CB -0.414 37.581 38.000 -0.007 0.000 1.057 38 I HN 0.153 8.363 8.210 -0.000 0.000 0.413 39 V N 1.176 121.098 119.914 0.012 0.000 2.343 39 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 39 V C 2.393 178.516 176.094 0.048 0.000 1.051 39 V CA 1.621 63.938 62.300 0.029 0.000 1.036 39 V CB -0.462 31.366 31.823 0.008 0.000 0.654 39 V HN 0.358 8.548 8.190 -0.000 0.000 0.451 40 L N -0.831 120.412 121.223 0.033 0.000 2.017 40 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 40 L C 2.425 179.359 176.870 0.106 0.000 1.073 40 L CA 1.623 56.493 54.840 0.050 0.000 0.745 40 L CB -0.617 41.463 42.059 0.035 0.000 0.894 40 L HN 0.288 8.518 8.230 -0.000 0.000 0.432 41 L N -0.346 120.931 121.223 0.089 0.000 2.017 41 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 41 L C 2.897 179.853 176.870 0.142 0.000 1.073 41 L CA 1.312 56.216 54.840 0.106 0.000 0.745 41 L CB -0.813 41.277 42.059 0.052 0.000 0.894 41 L HN 0.244 8.474 8.230 -0.000 0.000 0.432 42 A N 0.296 123.183 122.820 0.112 0.000 1.930 42 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 42 A C 2.405 180.131 177.584 0.237 0.000 1.175 42 A CA 1.626 53.750 52.037 0.146 0.000 0.627 42 A CB -1.232 17.822 19.000 0.089 0.000 0.815 42 A HN 0.451 8.601 8.150 -0.000 0.000 0.443 43 G N -0.597 108.332 108.800 0.215 0.000 2.418 43 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 43 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 43 G C 1.823 176.952 174.900 0.381 0.000 1.158 43 G CA 1.323 46.593 45.100 0.284 0.000 0.771 43 G HN 0.487 8.777 8.290 -0.000 0.000 0.545 44 S N -0.267 115.650 115.700 0.362 0.000 2.356 44 S HA -0.155 4.315 4.470 -0.000 0.000 0.223 44 S C 1.963 176.800 174.600 0.396 0.000 1.032 44 S CA 1.317 59.756 58.200 0.399 0.000 1.005 44 S CB -0.484 62.931 63.200 0.358 0.000 0.867 44 S HN 0.528 8.838 8.310 -0.000 0.000 0.449 45 Y N 2.115 122.570 120.300 0.258 0.000 2.145 45 Y HA -0.089 4.461 4.550 -0.000 0.000 0.286 45 Y C 1.911 177.953 175.900 0.237 0.000 1.145 45 Y CA 1.397 59.656 58.100 0.264 0.000 1.148 45 Y CB -0.394 38.120 38.460 0.090 0.000 0.981 45 Y HN 0.127 8.407 8.280 -0.000 0.000 0.507 46 L N -0.398 120.992 121.223 0.279 0.000 2.141 46 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 46 L C 2.742 179.648 176.870 0.060 0.000 1.094 46 L CA 0.879 55.807 54.840 0.146 0.000 0.763 46 L CB -0.847 41.349 42.059 0.227 0.000 0.908 46 L HN 0.347 8.577 8.230 -0.000 0.000 0.437 47 A N -0.188 122.682 122.820 0.082 0.000 1.877 47 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 47 A C 2.341 179.842 177.584 -0.138 0.000 1.186 47 A CA 1.711 53.713 52.037 -0.057 0.000 0.620 47 A CB -0.790 18.090 19.000 -0.199 0.000 0.822 47 A HN 0.163 8.313 8.150 -0.000 0.000 0.443 48 V N -0.290 119.541 119.914 -0.138 0.000 2.295 48 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 48 V C 2.507 178.480 176.094 -0.201 0.000 1.049 48 V CA 2.018 64.177 62.300 -0.236 0.000 1.024 48 V CB -0.810 30.771 31.823 -0.403 0.000 0.648 48 V HN 0.581 8.771 8.190 -0.000 0.000 0.447 49 L N 0.584 121.689 121.223 -0.197 0.000 2.079 49 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 49 L C 2.369 179.177 176.870 -0.104 0.000 1.081 49 L CA 2.401 57.135 54.840 -0.176 0.000 0.752 49 L CB -0.766 41.161 42.059 -0.221 0.000 0.896 49 L HN 0.244 8.474 8.230 -0.000 0.000 0.433 50 A N -1.337 121.445 122.820 -0.063 0.000 1.930 50 A HA -0.077 4.242 4.320 -0.000 0.000 0.215 50 A C 2.120 179.694 177.584 -0.017 0.000 1.176 50 A CA 1.226 53.264 52.037 0.002 0.000 0.632 50 A CB -0.374 18.685 19.000 0.098 0.000 0.819 50 A HN 0.487 8.637 8.150 -0.000 0.000 0.445 51 E N 0.280 120.434 120.200 -0.077 0.000 2.158 51 E HA -0.016 4.334 4.350 -0.000 0.000 0.191 51 E C 0.493 177.037 176.600 -0.093 0.000 0.982 51 E CA 0.098 56.441 56.400 -0.096 0.000 0.823 51 E CB -0.149 29.452 29.700 -0.165 0.000 0.766 51 E HN 0.479 8.839 8.360 -0.000 0.000 0.468 52 R N 0.113 120.548 120.500 -0.108 0.000 2.570 52 R HA 0.174 4.514 4.340 -0.000 0.000 0.277 52 R C 0.961 177.223 176.300 -0.063 0.000 1.039 52 R CA 0.946 56.988 56.100 -0.096 0.000 1.065 52 R CB 0.367 30.602 30.300 -0.108 0.000 0.964 52 R HN 0.323 8.593 8.270 -0.000 0.000 0.428 53 G N 0.871 109.641 108.800 -0.051 0.000 2.218 53 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 53 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 53 G C -0.110 174.776 174.900 -0.024 0.000 0.994 53 G CA -0.131 44.949 45.100 -0.032 0.000 0.637 53 G HN 0.804 9.094 8.290 -0.000 0.000 0.505 54 A N 1.239 124.040 122.820 -0.032 0.000 2.273 54 A HA 0.760 5.080 4.320 -0.000 0.000 0.320 54 A C -2.115 175.450 177.584 -0.031 0.000 1.358 54 A CA -1.302 50.721 52.037 -0.023 0.000 0.910 54 A CB 0.656 19.643 19.000 -0.022 0.000 1.159 54 A HN 0.096 8.246 8.150 -0.000 0.000 0.526 55 P HA 0.261 4.681 4.420 -0.000 0.000 0.261 55 P C 1.170 178.454 177.300 -0.025 0.000 1.183 55 P CA 1.947 65.033 63.100 -0.023 0.000 0.761 55 P CB 0.720 32.411 31.700 -0.014 0.000 0.785 56 G N 2.168 110.947 108.800 -0.035 0.000 2.234 56 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.235 56 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.235 56 G C 0.458 175.319 174.900 -0.066 0.000 0.997 56 G CA -0.078 44.999 45.100 -0.039 0.000 0.623 56 G HN 0.851 9.141 8.290 -0.000 0.000 0.514 57 A N 0.096 122.869 122.820 -0.078 0.000 2.498 57 A HA 0.613 4.933 4.320 -0.000 0.000 0.239 57 A C 1.071 178.568 177.584 -0.146 0.000 1.068 57 A CA 1.321 53.286 52.037 -0.120 0.000 0.766 57 A CB 0.278 19.209 19.000 -0.115 0.000 1.003 57 A HN 0.524 8.674 8.150 -0.000 0.000 0.497 58 Q N 0.733 120.413 119.800 -0.201 0.000 2.316 58 Q HA 0.127 4.467 4.340 -0.000 0.000 0.235 58 Q C -0.111 175.767 176.000 -0.203 0.000 0.863 58 Q CA -0.188 55.502 55.803 -0.188 0.000 0.939 58 Q CB 0.328 28.943 28.738 -0.206 0.000 1.108 58 Q HN 0.609 8.879 8.270 -0.000 0.000 0.522 59 L N 2.569 123.630 121.223 -0.270 0.000 2.583 59 L HA 0.176 4.516 4.340 -0.000 0.000 0.239 59 L C 0.449 177.158 176.870 -0.268 0.000 1.347 59 L CA 0.422 55.073 54.840 -0.315 0.000 1.246 59 L CB -0.275 41.460 42.059 -0.539 0.000 1.496 59 L HN 0.206 8.436 8.230 -0.000 0.000 0.413 60 I N -2.011 118.427 120.570 -0.220 0.000 4.147 60 I HA 0.343 4.513 4.170 -0.000 0.000 0.329 60 I C -0.235 175.697 176.117 -0.308 0.000 1.424 60 I CA -0.104 61.050 61.300 -0.243 0.000 1.127 60 I CB 0.293 38.182 38.000 -0.186 0.000 1.128 60 I HN 0.319 8.529 8.210 -0.000 0.000 0.417 61 T N -3.295 111.092 114.554 -0.280 0.000 2.886 61 T HA 0.457 4.807 4.350 -0.000 0.000 0.292 61 T C 0.323 174.870 174.700 -0.255 0.000 1.012 61 T CA -0.510 61.402 62.100 -0.313 0.000 0.982 61 T CB 1.526 70.317 68.868 -0.128 0.000 1.018 61 T HN 0.161 8.401 8.240 -0.000 0.000 0.451 62 Y N 1.228 121.555 120.300 0.044 0.000 2.165 62 Y HA -0.033 4.517 4.550 -0.000 0.000 0.286 62 Y C -0.645 175.326 175.900 0.119 0.000 1.155 62 Y CA 1.338 59.489 58.100 0.086 0.000 1.164 62 Y CB -1.983 36.533 38.460 0.093 0.000 0.978 62 Y HN 0.518 8.798 8.280 -0.000 0.000 0.513 63 P HA -0.217 4.203 4.420 -0.000 0.000 0.214 63 P C 1.167 178.601 177.300 0.224 0.000 1.163 63 P CA 2.275 65.492 63.100 0.194 0.000 0.883 63 P CB -0.142 31.635 31.700 0.129 0.000 0.788 64 R N -0.310 120.305 120.500 0.193 0.000 2.148 64 R HA 0.077 4.417 4.340 -0.000 0.000 0.227 64 R C 2.051 178.562 176.300 0.351 0.000 1.103 64 R CA 1.437 57.705 56.100 0.280 0.000 0.983 64 R CB -1.336 29.078 30.300 0.190 0.000 0.874 64 R HN 0.024 8.294 8.270 -0.000 0.000 0.451 65 A N 1.931 124.905 122.820 0.256 0.000 1.930 65 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 65 A C 2.142 179.993 177.584 0.445 0.000 1.175 65 A CA 1.038 53.261 52.037 0.311 0.000 0.627 65 A CB -0.394 18.722 19.000 0.192 0.000 0.815 65 A HN 0.317 8.467 8.150 -0.000 0.000 0.443 66 L N -0.623 120.819 121.223 0.364 0.000 2.046 66 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 66 L C 2.268 179.331 176.870 0.321 0.000 1.077 66 L CA 2.080 57.108 54.840 0.314 0.000 0.747 66 L CB -0.785 41.433 42.059 0.265 0.000 0.896 66 L HN 0.726 8.956 8.230 -0.000 0.000 0.432 67 W N -0.908 120.505 121.300 0.188 0.000 2.358 67 W HA -0.290 4.370 4.660 -0.000 0.000 0.303 67 W C 2.224 178.855 176.519 0.187 0.000 1.208 67 W CA 1.275 58.717 57.345 0.162 0.000 1.274 67 W CB -0.845 28.707 29.460 0.153 0.000 1.138 67 W HN 0.468 8.648 8.180 -0.000 0.000 0.515 68 W N 3.001 124.262 121.300 -0.065 0.000 2.338 68 W HA -0.266 4.394 4.660 -0.000 0.000 0.304 68 W C 2.858 179.283 176.519 -0.156 0.000 1.212 68 W CA 3.572 60.801 57.345 -0.192 0.000 1.264 68 W CB -0.769 28.678 29.460 -0.021 0.000 1.142 68 W HN -0.046 8.134 8.180 -0.000 0.000 0.512 69 S N -0.166 115.389 115.700 -0.241 0.000 2.382 69 S HA -0.207 4.263 4.470 -0.000 0.000 0.228 69 S C 1.752 176.096 174.600 -0.427 0.000 1.027 69 S CA 1.702 59.589 58.200 -0.521 0.000 0.991 69 S CB -1.059 62.108 63.200 -0.053 0.000 0.823 69 S HN 0.150 8.460 8.310 -0.000 0.000 0.469 70 V N 3.602 123.356 119.914 -0.266 0.000 2.307 70 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 70 V C 2.788 178.670 176.094 -0.353 0.000 1.045 70 V CA 2.054 64.233 62.300 -0.201 0.000 1.024 70 V CB -1.021 30.777 31.823 -0.041 0.000 0.651 70 V HN 0.821 9.011 8.190 -0.000 0.000 0.449 71 E N -0.223 119.611 120.200 -0.610 0.000 2.409 71 E HA -0.149 4.201 4.350 -0.000 0.000 0.198 71 E C 1.783 178.077 176.600 -0.511 0.000 1.024 71 E CA 1.490 57.512 56.400 -0.631 0.000 0.861 71 E CB -0.346 28.833 29.700 -0.868 0.000 0.788 71 E HN 0.526 8.886 8.360 -0.000 0.000 0.521 72 T N 0.539 114.742 114.554 -0.585 0.000 2.939 72 T HA 0.130 4.480 4.350 -0.000 0.000 0.254 72 T C 2.012 176.515 174.700 -0.328 0.000 1.041 72 T CA 0.785 62.569 62.100 -0.528 0.000 1.142 72 T CB -0.084 68.243 68.868 -0.901 0.000 0.874 72 T HN 0.364 8.604 8.240 -0.000 0.000 0.452 73 A N 1.964 124.617 122.820 -0.280 0.000 1.940 73 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 73 A C 2.438 180.026 177.584 0.007 0.000 1.176 73 A CA 2.112 54.093 52.037 -0.093 0.000 0.631 73 A CB -1.080 17.902 19.000 -0.029 0.000 0.814 73 A HN 0.600 8.750 8.150 -0.000 0.000 0.446 74 T N -5.681 108.815 114.554 -0.096 0.000 3.129 74 T HA 0.125 4.475 4.350 -0.000 0.000 0.251 74 T C 0.769 175.331 174.700 -0.231 0.000 1.117 74 T CA 0.533 62.511 62.100 -0.203 0.000 1.034 74 T CB -1.118 67.594 68.868 -0.259 0.000 0.968 74 T HN 0.803 9.043 8.240 -0.000 0.000 0.526 75 C N 0.401 119.579 119.300 -0.204 0.000 4.331 75 C HA -0.162 4.298 4.460 -0.000 0.000 0.293 75 C C 2.041 176.893 174.990 -0.230 0.000 1.436 75 C CA 0.165 59.069 59.018 -0.190 0.000 1.993 75 C CB -3.160 24.499 27.740 -0.135 0.000 1.266 75 C HN 0.568 8.798 8.230 -0.000 0.000 0.795 76 V N 0.296 120.021 119.914 -0.316 0.000 2.323 76 V HA 0.075 4.195 4.120 -0.000 0.000 0.244 76 V C 2.160 178.018 176.094 -0.393 0.000 1.041 76 V CA 2.642 64.697 62.300 -0.408 0.000 1.025 76 V CB -0.783 30.670 31.823 -0.617 0.000 0.656 76 V HN 1.558 9.748 8.190 -0.000 0.000 0.451 77 G N -0.782 107.803 108.800 -0.359 0.000 2.371 77 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.299 77 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.299 77 G C 0.294 175.152 174.900 -0.070 0.000 1.014 77 G CA 0.833 45.825 45.100 -0.179 0.000 1.097 77 G HN 0.539 8.829 8.290 -0.000 0.000 0.512 78 Y N -0.500 119.816 120.300 0.027 0.000 2.181 78 Y HA -0.021 4.529 4.550 -0.000 0.000 0.284 78 Y C 2.680 178.654 175.900 0.122 0.000 1.179 78 Y CA 1.635 59.787 58.100 0.086 0.000 1.179 78 Y CB 0.028 38.575 38.460 0.146 0.000 0.973 78 Y HN 1.265 9.545 8.280 -0.000 0.000 0.519 79 G N -0.391 108.610 108.800 0.336 0.000 2.148 79 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.203 79 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.203 79 G C 0.534 175.675 174.900 0.402 0.000 0.993 79 G CA 0.436 45.753 45.100 0.361 0.000 0.661 79 G HN 0.488 8.778 8.290 -0.000 0.000 0.518 80 D N -0.078 120.533 120.400 0.352 0.000 2.234 80 D HA 0.153 4.793 4.640 -0.000 0.000 0.205 80 D C 1.099 177.494 176.300 0.158 0.000 0.962 80 D CA 0.758 54.910 54.000 0.252 0.000 0.855 80 D CB 0.287 41.258 40.800 0.283 0.000 0.951 80 D HN 0.534 8.904 8.370 -0.000 0.000 0.500 81 L N -0.382 120.971 121.223 0.216 0.000 2.472 81 L HA 0.502 4.842 4.340 -0.000 0.000 0.260 81 L C -1.579 175.390 176.870 0.165 0.000 0.963 81 L CA -1.372 53.480 54.840 0.021 0.000 0.829 81 L CB 2.243 44.383 42.059 0.136 0.000 1.348 81 L HN 0.031 8.261 8.230 -0.000 0.000 0.408 82 Y N 1.122 121.411 120.300 -0.018 0.000 2.620 82 Y HA 0.647 5.197 4.550 -0.000 0.000 0.331 82 Y C -3.102 172.685 175.900 -0.188 0.000 1.173 82 Y CA -2.337 55.755 58.100 -0.014 0.000 1.076 82 Y CB 0.520 39.054 38.460 0.124 0.000 1.336 82 Y HN 0.270 8.550 8.280 -0.000 0.000 0.459 83 P HA 0.219 4.639 4.420 -0.000 0.000 0.275 83 P C 0.353 177.704 177.300 0.086 0.000 1.228 83 P CA -0.258 62.793 63.100 -0.082 0.000 0.786 83 P CB 2.379 34.026 31.700 -0.090 0.000 0.927 84 V N -0.940 118.988 119.914 0.023 0.000 3.645 84 V HA 0.152 4.272 4.120 -0.000 0.000 0.275 84 V C 0.909 177.019 176.094 0.027 0.000 1.356 84 V CA 0.646 62.981 62.300 0.058 0.000 1.051 84 V CB -0.580 31.270 31.823 0.044 0.000 0.828 84 V HN 0.661 8.851 8.190 -0.000 0.000 0.441 85 T N -2.187 112.375 114.554 0.013 0.000 2.944 85 T HA 0.539 4.889 4.350 -0.000 0.000 0.284 85 T C 0.841 175.548 174.700 0.011 0.000 1.010 85 T CA 0.094 62.209 62.100 0.025 0.000 1.025 85 T CB 2.296 71.197 68.868 0.055 0.000 1.079 85 T HN 0.124 8.364 8.240 -0.000 0.000 0.516 86 L N 0.241 121.450 121.223 -0.024 0.000 1.989 86 L HA 0.099 4.439 4.340 -0.000 0.000 0.211 86 L C 2.104 178.844 176.870 -0.216 0.000 1.071 86 L CA 1.711 56.456 54.840 -0.158 0.000 0.749 86 L CB -1.086 40.816 42.059 -0.261 0.000 0.890 86 L HN 0.856 9.086 8.230 -0.000 0.000 0.431 87 W N -0.365 120.941 121.300 0.011 0.000 2.436 87 W HA 0.092 4.752 4.660 -0.000 0.000 0.284 87 W C 2.453 178.984 176.519 0.021 0.000 1.225 87 W CA 0.991 58.346 57.345 0.018 0.000 1.271 87 W CB -0.790 28.677 29.460 0.012 0.000 1.114 87 W HN 0.294 8.474 8.180 -0.000 0.000 0.559 88 G N 0.415 109.317 108.800 0.170 0.000 2.402 88 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 88 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 88 G C 1.532 176.490 174.900 0.097 0.000 1.162 88 G CA 0.680 45.826 45.100 0.075 0.000 0.777 88 G HN 0.176 8.466 8.290 -0.000 0.000 0.539 89 R N -0.353 120.188 120.500 0.069 0.000 2.092 89 R HA 0.167 4.507 4.340 -0.000 0.000 0.231 89 R C 2.578 178.925 176.300 0.077 0.000 1.119 89 R CA 0.559 56.707 56.100 0.079 0.000 0.970 89 R CB -0.357 29.956 30.300 0.023 0.000 0.864 89 R HN 0.304 8.574 8.270 -0.000 0.000 0.440 90 L N 0.062 121.300 121.223 0.026 0.000 2.046 90 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 90 L C 2.286 179.234 176.870 0.129 0.000 1.077 90 L CA 0.964 55.815 54.840 0.018 0.000 0.747 90 L CB -0.352 41.650 42.059 -0.095 0.000 0.896 90 L HN 0.055 8.285 8.230 -0.000 0.000 0.432 91 V N 0.038 120.075 119.914 0.206 0.000 2.407 91 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 91 V C 2.726 178.991 176.094 0.286 0.000 1.055 91 V CA 1.760 64.213 62.300 0.255 0.000 1.049 91 V CB -0.733 31.263 31.823 0.289 0.000 0.662 91 V HN 0.486 8.676 8.190 -0.000 0.000 0.455 92 A N -0.296 122.734 122.820 0.350 0.000 1.902 92 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 92 A C 2.390 180.060 177.584 0.143 0.000 1.181 92 A CA 2.038 54.297 52.037 0.368 0.000 0.623 92 A CB -0.673 18.612 19.000 0.475 0.000 0.818 92 A HN 0.337 8.487 8.150 -0.000 0.000 0.443 93 V N -0.312 119.669 119.914 0.113 0.000 2.332 93 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 93 V C 2.578 178.699 176.094 0.044 0.000 1.055 93 V CA 2.037 64.370 62.300 0.055 0.000 1.038 93 V CB -0.777 31.067 31.823 0.035 0.000 0.651 93 V HN 0.384 8.574 8.190 -0.000 0.000 0.450 94 V N -0.333 119.621 119.914 0.067 0.000 2.343 94 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 94 V C 2.405 178.517 176.094 0.030 0.000 1.051 94 V CA 1.948 64.281 62.300 0.056 0.000 1.036 94 V CB -0.434 31.440 31.823 0.085 0.000 0.654 94 V HN 0.417 8.607 8.190 -0.000 0.000 0.451 95 V N -0.508 119.420 119.914 0.022 0.000 2.295 95 V HA -0.342 3.778 4.120 -0.000 0.000 0.246 95 V C 2.360 178.415 176.094 -0.065 0.000 1.049 95 V CA 2.449 64.722 62.300 -0.045 0.000 1.024 95 V CB -0.621 31.112 31.823 -0.150 0.000 0.648 95 V HN 0.451 8.641 8.190 -0.000 0.000 0.447 96 M N -0.522 119.041 119.600 -0.061 0.000 2.065 96 M HA -0.184 4.296 4.480 -0.000 0.000 0.259 96 M C 2.239 178.529 176.300 -0.017 0.000 1.069 96 M CA 1.861 57.130 55.300 -0.052 0.000 1.110 96 M CB -0.674 31.903 32.600 -0.037 0.000 1.328 96 M HN 0.217 8.507 8.290 -0.000 0.000 0.405 97 V N 0.405 120.316 119.914 -0.005 0.000 2.343 97 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 97 V C 2.633 178.728 176.094 0.002 0.000 1.051 97 V CA 2.008 64.310 62.300 0.002 0.000 1.036 97 V CB -1.267 30.559 31.823 0.006 0.000 0.654 97 V HN 0.548 8.738 8.190 -0.000 0.000 0.451 98 A N 0.401 123.217 122.820 -0.006 0.000 1.902 98 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 98 A C 2.400 179.966 177.584 -0.029 0.000 1.181 98 A CA 1.962 53.987 52.037 -0.020 0.000 0.623 98 A CB -1.138 17.848 19.000 -0.022 0.000 0.818 98 A HN 0.524 8.674 8.150 -0.000 0.000 0.443 99 G N 0.003 108.804 108.800 0.002 0.000 2.414 99 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.215 99 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.215 99 G C 1.542 176.557 174.900 0.192 0.000 1.188 99 G CA 1.032 46.183 45.100 0.085 0.000 0.783 99 G HN 0.449 8.739 8.290 -0.000 0.000 0.537 100 I N 0.862 121.505 120.570 0.122 0.000 2.163 100 I HA -0.209 3.961 4.170 -0.000 0.000 0.243 100 I C 3.015 179.187 176.117 0.092 0.000 1.085 100 I CA 1.605 62.974 61.300 0.114 0.000 1.347 100 I CB -0.561 37.466 38.000 0.045 0.000 1.044 100 I HN 0.116 8.326 8.210 -0.000 0.000 0.408 101 T N 0.017 114.594 114.554 0.038 0.000 2.708 101 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 101 T C 2.141 176.833 174.700 -0.013 0.000 1.037 101 T CA 1.850 63.956 62.100 0.010 0.000 1.146 101 T CB -0.175 68.689 68.868 -0.008 0.000 0.865 101 T HN 0.289 8.529 8.240 -0.000 0.000 0.435 102 S N 0.869 116.527 115.700 -0.069 0.000 2.348 102 S HA -0.033 4.437 4.470 -0.000 0.000 0.221 102 S C 1.740 176.230 174.600 -0.183 0.000 1.033 102 S CA 1.233 59.325 58.200 -0.180 0.000 1.010 102 S CB -0.558 62.436 63.200 -0.343 0.000 0.891 102 S HN 0.471 8.781 8.310 -0.000 0.000 0.442 103 F N 1.633 121.578 119.950 -0.008 0.000 2.186 103 F HA 0.022 4.549 4.527 -0.000 0.000 0.299 103 F C 2.640 178.440 175.800 0.000 0.000 1.090 103 F CA 0.745 58.744 58.000 -0.002 0.000 1.307 103 F CB -0.845 38.149 39.000 -0.010 0.000 1.019 103 F HN 0.309 8.609 8.300 -0.000 0.000 0.489 104 G N 0.005 108.899 108.800 0.157 0.000 2.422 104 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 104 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 104 G C 1.665 176.592 174.900 0.046 0.000 1.146 104 G CA 0.659 45.811 45.100 0.086 0.000 0.769 104 G HN 0.379 8.669 8.290 -0.000 0.000 0.547 105 L N 0.468 121.705 121.223 0.023 0.000 2.141 105 L HA 0.014 4.354 4.340 -0.000 0.000 0.209 105 L C 2.799 179.674 176.870 0.008 0.000 1.094 105 L CA 0.675 55.514 54.840 -0.001 0.000 0.763 105 L CB -0.010 42.038 42.059 -0.020 0.000 0.908 105 L HN 0.093 8.323 8.230 -0.000 0.000 0.437 106 V N -0.701 119.236 119.914 0.038 0.000 2.358 106 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 106 V C 2.491 178.625 176.094 0.067 0.000 1.047 106 V CA 2.217 64.562 62.300 0.075 0.000 1.035 106 V CB -0.730 31.162 31.823 0.115 0.000 0.658 106 V HN 0.497 8.687 8.190 -0.000 0.000 0.452 107 T N 0.590 115.185 114.554 0.069 0.000 2.720 107 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 107 T C 2.038 176.731 174.700 -0.012 0.000 1.037 107 T CA 1.716 63.844 62.100 0.047 0.000 1.144 107 T CB -0.414 68.489 68.868 0.058 0.000 0.864 107 T HN 0.570 8.810 8.240 -0.000 0.000 0.444 108 A N 1.115 123.917 122.820 -0.030 0.000 1.969 108 A HA 0.220 4.540 4.320 -0.000 0.000 0.218 108 A C 2.572 180.054 177.584 -0.170 0.000 1.169 108 A CA 1.685 53.674 52.037 -0.079 0.000 0.635 108 A CB -0.862 18.101 19.000 -0.062 0.000 0.810 108 A HN 0.508 8.658 8.150 -0.000 0.000 0.445 109 A N -0.300 122.414 122.820 -0.176 0.000 1.929 109 A HA 0.073 4.393 4.320 -0.000 0.000 0.216 109 A C 2.115 179.428 177.584 -0.452 0.000 1.176 109 A CA 1.236 53.053 52.037 -0.366 0.000 0.628 109 A CB -0.493 18.355 19.000 -0.253 0.000 0.816 109 A HN 0.449 8.599 8.150 -0.000 0.000 0.444 110 L N -0.728 120.378 121.223 -0.195 0.000 2.093 110 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 110 L C 3.090 179.702 176.870 -0.429 0.000 1.085 110 L CA 1.000 55.719 54.840 -0.201 0.000 0.755 110 L CB -0.528 41.460 42.059 -0.118 0.000 0.904 110 L HN 0.441 8.671 8.230 -0.000 0.000 0.435 111 A N -0.312 122.363 122.820 -0.241 0.000 1.902 111 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 111 A C 2.361 179.850 177.584 -0.159 0.000 1.181 111 A CA 2.319 54.281 52.037 -0.127 0.000 0.623 111 A CB -0.920 18.045 19.000 -0.059 0.000 0.818 111 A HN 0.377 8.527 8.150 -0.000 0.000 0.443 112 T N -1.514 112.862 114.554 -0.296 0.000 2.746 112 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 112 T C 1.494 176.031 174.700 -0.271 0.000 1.039 112 T CA 1.535 63.404 62.100 -0.386 0.000 1.142 112 T CB -0.351 68.052 68.868 -0.775 0.000 0.866 112 T HN 0.746 8.986 8.240 -0.000 0.000 0.444 113 W N 1.684 122.686 121.300 -0.497 0.000 2.335 113 W HA -0.083 4.577 4.660 -0.000 0.000 0.311 113 W C 1.479 178.029 176.519 0.052 0.000 1.213 113 W CA 0.628 57.873 57.345 -0.166 0.000 1.274 113 W CB -0.847 28.605 29.460 -0.013 0.000 1.148 113 W HN 0.170 8.350 8.180 -0.000 0.000 0.498 114 F N 0.037 119.902 119.950 -0.141 0.000 2.186 114 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 114 F C 2.446 178.139 175.800 -0.180 0.000 1.090 114 F CA 1.224 59.045 58.000 -0.299 0.000 1.307 114 F CB -1.589 37.292 39.000 -0.199 0.000 1.019 114 F HN -0.285 8.015 8.300 -0.000 0.000 0.489 115 V N 0.046 120.003 119.914 0.071 0.000 2.343 115 V HA -0.221 3.898 4.120 -0.000 0.000 0.247 115 V C 2.670 178.768 176.094 0.007 0.000 1.051 115 V CA 2.005 64.316 62.300 0.017 0.000 1.036 115 V CB -1.437 30.377 31.823 -0.016 0.000 0.654 115 V HN 0.436 8.626 8.190 -0.000 0.000 0.451 116 G N -0.380 108.430 108.800 0.017 0.000 2.404 116 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.215 116 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.215 116 G C 1.876 176.803 174.900 0.045 0.000 1.174 116 G CA 1.363 46.492 45.100 0.048 0.000 0.780 116 G HN 0.527 8.817 8.290 -0.000 0.000 0.537 117 R N 0.474 120.986 120.500 0.019 0.000 2.081 117 R HA -0.011 4.329 4.340 -0.000 0.000 0.235 117 R C 2.285 178.568 176.300 -0.029 0.000 1.131 117 R CA 2.153 58.245 56.100 -0.015 0.000 0.960 117 R CB -1.110 29.110 30.300 -0.133 0.000 0.856 117 R HN 0.483 8.753 8.270 -0.000 0.000 0.436 118 E N 0.248 120.423 120.200 -0.041 0.000 2.106 118 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 118 E C 2.610 179.198 176.600 -0.021 0.000 0.984 118 E CA 2.078 58.452 56.400 -0.043 0.000 0.806 118 E CB -0.248 29.422 29.700 -0.050 0.000 0.750 118 E HN 0.682 9.042 8.360 -0.000 0.000 0.458 119 Q N 0.776 120.572 119.800 -0.006 0.000 2.124 119 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 119 Q C 2.032 178.036 176.000 0.006 0.000 0.977 119 Q CA 1.850 57.653 55.803 0.001 0.000 0.850 119 Q CB -0.769 27.974 28.738 0.008 0.000 0.901 119 Q HN 0.583 8.853 8.270 -0.000 0.000 0.429 120 E N -0.246 119.961 120.200 0.013 0.000 2.028 120 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 120 E C 2.282 178.887 176.600 0.008 0.000 0.988 120 E CA 1.018 57.429 56.400 0.018 0.000 0.799 120 E CB -0.148 29.572 29.700 0.033 0.000 0.755 120 E HN 0.596 8.956 8.360 -0.000 0.000 0.447 121 R N 0.622 121.121 120.500 -0.002 0.000 2.200 121 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 121 R C 2.164 178.457 176.300 -0.011 0.000 1.127 121 R CA 1.544 57.637 56.100 -0.011 0.000 0.989 121 R CB -0.057 30.227 30.300 -0.027 0.000 0.869 121 R HN 0.030 8.300 8.270 -0.000 0.000 0.459 122 R N 0.271 120.765 120.500 -0.010 0.000 2.334 122 R HA 0.154 4.494 4.340 -0.000 0.000 0.216 122 R C 1.245 177.543 176.300 -0.004 0.000 0.905 122 R CA 0.754 56.848 56.100 -0.009 0.000 1.064 122 R CB -0.734 29.560 30.300 -0.011 0.000 1.046 122 R HN 0.447 8.716 8.270 -0.000 0.000 0.508 123 G N -1.784 107.016 108.800 0.001 0.000 2.246 123 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.273 123 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.273 123 G C 0.305 175.208 174.900 0.005 0.000 1.055 123 G CA 1.237 46.339 45.100 0.004 0.000 0.851 123 G HN 1.681 9.971 8.290 -0.000 0.000 0.500 124 H N 0.000 119.073 119.070 0.006 0.000 2.539 124 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 124 H CA 0.000 56.052 56.048 0.006 0.000 1.023 124 H CB 0.000 29.764 29.762 0.003 0.000 1.292 124 H HN 0.000 8.280 8.280 -0.000 0.000 0.496