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 2dax_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEQA EAQLAELDLL ASMFPGENEL IVNDQLAVAE LKDCIEKKTM DATA SEQUENCE EGRSSKVYFT INMNLDVSDE KMAMFSLACI LPFKYPAVLP EITVRSVLLS DATA SEQUENCE RSQQTQLNTD LTAFLQKHCH GDVCILNATE WVREHASGYV SRDTSSSGPS DATA SEQUENCE SG 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 2.644 118.343 115.700 -0.003 0.000 2.528 2 S HA 0.111 4.579 4.470 -0.003 0.000 0.277 2 S C -0.288 174.310 174.600 -0.003 0.000 1.297 2 S CA 0.173 58.371 58.200 -0.003 0.000 1.052 2 S CB 1.049 64.248 63.200 -0.003 0.000 0.917 2 S HN -0.033 8.275 8.310 -0.002 0.000 0.492 3 S N 2.889 118.587 115.700 -0.003 0.000 2.537 3 S HA 0.168 4.636 4.470 -0.003 0.000 0.301 3 S C 0.247 174.844 174.600 -0.004 0.000 1.092 3 S CA -0.346 57.852 58.200 -0.004 0.000 1.048 3 S CB 1.023 64.221 63.200 -0.005 0.000 1.053 3 S HN 0.118 8.426 8.310 -0.004 0.000 0.501 4 G N 2.405 111.203 108.800 -0.003 0.000 2.586 4 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.308 4 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.308 4 G C -1.032 173.867 174.900 -0.002 0.000 1.317 4 G CA -0.392 44.706 45.100 -0.003 0.000 0.922 4 G HN 0.232 8.520 8.290 -0.003 0.000 0.551 5 S N 1.321 117.020 115.700 -0.001 0.000 2.509 5 S HA 0.107 4.577 4.470 -0.001 0.000 0.297 5 S C -0.688 173.911 174.600 -0.001 0.000 1.118 5 S CA -0.559 57.641 58.200 -0.001 0.000 1.074 5 S CB 2.101 65.302 63.200 0.000 0.000 1.038 5 S HN 0.137 8.446 8.310 -0.001 0.000 0.498 6 S N 2.343 118.042 115.700 -0.001 0.000 2.564 6 S HA -0.262 4.206 4.470 -0.002 0.000 0.263 6 S C 1.262 175.862 174.600 -0.000 0.000 1.378 6 S CA 1.505 59.704 58.200 -0.002 0.000 0.996 6 S CB 0.574 63.773 63.200 -0.002 0.000 0.881 6 S HN 0.186 8.495 8.310 -0.002 0.000 0.555 7 G N 1.077 109.877 108.800 -0.000 0.000 2.386 7 G HA2 -0.213 3.749 3.960 0.003 0.000 0.295 7 G HA3 -0.213 3.749 3.960 0.003 0.000 0.295 7 G C 0.182 175.085 174.900 0.006 0.000 0.979 7 G CA 0.636 45.738 45.100 0.003 0.000 1.193 7 G HN 0.156 8.446 8.290 -0.001 0.000 0.508 8 E N -1.863 118.338 120.200 0.002 0.000 2.153 8 E HA -0.404 4.097 4.350 0.002 -0.150 0.194 8 E C 1.534 178.137 176.600 0.004 0.000 0.988 8 E CA 2.117 58.517 56.400 0.000 0.000 0.811 8 E CB -0.443 29.252 29.700 -0.007 0.000 0.746 8 E HN 0.365 8.724 8.360 -0.001 0.000 0.466 9 Q N 0.904 120.709 119.800 0.007 0.000 2.045 9 Q HA -0.423 3.918 4.340 0.001 0.000 0.206 9 Q C 1.734 177.759 176.000 0.041 0.000 0.991 9 Q CA 3.441 59.255 55.803 0.018 0.000 0.851 9 Q CB -0.575 28.180 28.738 0.028 0.000 0.911 9 Q HN 0.179 8.433 8.270 0.005 0.019 0.418 10 A N -2.175 120.670 122.820 0.042 0.000 1.940 10 A HA -0.360 4.006 4.320 0.077 0.000 0.219 10 A C 2.151 179.763 177.584 0.046 0.000 1.176 10 A CA 3.123 55.192 52.037 0.053 0.000 0.631 10 A CB -0.723 18.299 19.000 0.036 0.000 0.814 10 A HN -0.260 7.908 8.150 0.031 0.000 0.446 11 E N -1.960 118.258 120.200 0.030 0.000 2.208 11 E HA -0.334 4.032 4.350 0.026 0.000 0.193 11 E C 2.380 178.997 176.600 0.027 0.000 0.988 11 E CA 2.452 58.866 56.400 0.024 0.000 0.828 11 E CB -0.127 29.581 29.700 0.013 0.000 0.763 11 E HN -0.651 7.621 8.360 0.023 0.102 0.478 12 A N -0.382 122.452 122.820 0.024 0.000 1.933 12 A HA -0.297 4.027 4.320 0.006 0.000 0.218 12 A C 2.310 179.927 177.584 0.057 0.000 1.175 12 A CA 3.056 55.102 52.037 0.015 0.000 0.628 12 A CB -0.875 18.110 19.000 -0.025 0.000 0.814 12 A HN 0.399 8.337 8.150 0.021 0.225 0.444 13 Q N -1.634 118.225 119.800 0.097 0.000 1.984 13 Q HA -0.256 4.224 4.340 0.233 0.000 0.196 13 Q C 2.240 178.297 176.000 0.096 0.000 0.975 13 Q CA 2.588 58.486 55.803 0.158 0.000 0.827 13 Q CB 0.253 29.104 28.738 0.188 0.000 0.894 13 Q HN -0.721 7.586 8.270 0.084 0.014 0.438 14 L N -0.524 120.738 121.223 0.065 0.000 1.997 14 L HA -0.483 3.869 4.340 0.021 0.000 0.216 14 L C 1.386 178.270 176.870 0.023 0.000 1.074 14 L CA 3.254 58.114 54.840 0.033 0.000 0.763 14 L CB -0.680 41.396 42.059 0.028 0.000 0.890 14 L HN -0.542 7.731 8.230 0.071 0.000 0.434 15 A N -2.421 120.417 122.820 0.030 0.000 1.894 15 A HA -0.558 3.772 4.320 0.018 0.000 0.220 15 A C 1.892 179.494 177.584 0.029 0.000 1.237 15 A CA 3.376 55.428 52.037 0.025 0.000 0.660 15 A CB -1.398 17.617 19.000 0.026 0.000 0.835 15 A HN -0.215 7.956 8.150 0.034 0.000 0.461 16 E N -0.629 119.600 120.200 0.049 0.000 2.021 16 E HA -0.415 3.973 4.350 0.063 0.000 0.200 16 E C 2.546 179.157 176.600 0.017 0.000 1.015 16 E CA 2.957 59.394 56.400 0.061 0.000 0.824 16 E CB -0.302 29.469 29.700 0.118 0.000 0.762 16 E HN -0.674 7.723 8.360 0.063 0.000 0.454 17 L N -1.247 119.960 121.223 -0.028 0.000 2.030 17 L HA -0.557 3.651 4.340 -0.219 0.000 0.222 17 L C 1.971 178.792 176.870 -0.081 0.000 1.082 17 L CA 3.266 58.028 54.840 -0.129 0.000 0.785 17 L CB -0.645 41.319 42.059 -0.158 0.000 0.895 17 L HN -0.507 7.723 8.230 0.001 0.000 0.439 18 D N -1.877 118.500 120.400 -0.038 0.000 2.158 18 D HA -0.337 4.286 4.640 -0.029 0.000 0.197 18 D C 2.652 178.952 176.300 0.000 0.000 0.995 18 D CA 3.652 57.640 54.000 -0.019 0.000 0.846 18 D CB 0.497 41.293 40.800 -0.006 0.000 0.941 18 D HN -0.145 8.213 8.370 -0.027 -0.004 0.456 19 L N -0.084 121.147 121.223 0.014 0.000 1.988 19 L HA -0.213 4.143 4.340 0.026 0.000 0.207 19 L C 1.777 178.684 176.870 0.060 0.000 1.071 19 L CA 2.527 57.387 54.840 0.033 0.000 0.744 19 L CB -0.149 41.935 42.059 0.042 0.000 0.893 19 L HN -0.288 7.829 8.230 0.013 0.121 0.433 20 L N -0.960 120.311 121.223 0.081 0.000 1.991 20 L HA -0.654 3.847 4.340 0.267 0.000 0.221 20 L C 1.820 178.822 176.870 0.221 0.000 1.079 20 L CA 3.460 58.411 54.840 0.185 0.000 0.778 20 L CB -0.900 41.219 42.059 0.100 0.000 0.893 20 L HN 0.069 8.332 8.230 0.054 0.000 0.437 21 A N -3.773 119.096 122.820 0.082 0.000 1.954 21 A HA -0.508 3.854 4.320 0.069 0.000 0.222 21 A C 1.658 179.310 177.584 0.113 0.000 1.199 21 A CA 3.074 55.154 52.037 0.071 0.000 0.657 21 A CB -0.892 18.111 19.000 0.005 0.000 0.823 21 A HN -0.313 7.841 8.150 0.007 0.000 0.463 22 S N -2.701 113.048 115.700 0.081 0.000 2.362 22 S HA -0.167 4.328 4.470 0.043 0.000 0.221 22 S C 1.880 176.497 174.600 0.028 0.000 1.032 22 S CA 2.746 60.975 58.200 0.048 0.000 0.973 22 S CB -0.102 63.112 63.200 0.022 0.000 0.849 22 S HN -0.199 8.026 8.310 0.067 0.125 0.465 23 M N -1.522 118.090 119.600 0.020 0.000 2.260 23 M HA -0.246 4.123 4.480 -0.184 0.000 0.261 23 M C 0.554 176.599 176.300 -0.425 0.000 1.066 23 M CA 2.020 57.206 55.300 -0.190 0.000 1.082 23 M CB 0.307 32.782 32.600 -0.208 0.000 1.388 23 M HN -0.772 7.486 8.290 0.075 0.077 0.419 24 F N -2.751 117.206 119.950 0.012 0.000 2.453 24 F HA 0.372 4.910 4.527 0.018 0.000 0.358 24 F C -2.085 173.720 175.800 0.008 0.000 1.129 24 F CA -2.810 55.199 58.000 0.015 0.000 1.200 24 F CB -0.229 38.786 39.000 0.024 0.000 1.431 24 F HN -0.624 7.812 8.300 0.298 0.043 0.503 25 P HA -0.002 4.457 4.420 0.065 0.000 0.223 25 P C 0.285 177.629 177.300 0.073 0.000 1.151 25 P CA 0.205 63.345 63.100 0.067 0.000 0.787 25 P CB 0.579 32.294 31.700 0.025 0.000 0.788 26 G N -1.029 107.828 108.800 0.094 0.000 2.825 26 G HA2 -0.210 3.784 3.960 0.057 0.000 0.241 26 G HA3 -0.210 3.809 3.960 0.099 0.000 0.241 26 G C 0.606 175.549 174.900 0.072 0.000 1.239 26 G CA -0.298 44.851 45.100 0.081 0.000 0.859 26 G HN -0.309 8.013 8.290 0.111 0.034 0.598 27 E N -1.587 118.644 120.200 0.052 0.000 2.216 27 E HA -0.152 4.219 4.350 0.036 0.000 0.192 27 E C -0.199 176.422 176.600 0.035 0.000 0.973 27 E CA 1.089 57.511 56.400 0.038 0.000 0.851 27 E CB 0.724 30.440 29.700 0.027 0.000 0.804 27 E HN 0.217 8.606 8.360 0.048 0.000 0.477 28 N N -0.232 118.493 118.700 0.042 0.000 2.610 28 N HA 0.182 4.936 4.740 0.023 0.000 0.309 28 N C -1.266 174.274 175.510 0.049 0.000 1.536 28 N CA -0.045 53.026 53.050 0.035 0.000 0.954 28 N CB 0.110 38.616 38.487 0.031 0.000 1.310 28 N HN -0.018 8.391 8.380 0.048 0.000 0.502 29 E N -1.794 118.443 120.200 0.062 0.000 2.256 29 E HA 0.133 4.704 4.350 0.097 -0.163 0.198 29 E C -1.666 174.913 176.600 -0.035 0.000 0.908 29 E CA 0.834 57.287 56.400 0.089 0.000 0.915 29 E CB 2.154 31.998 29.700 0.239 0.000 0.890 29 E HN 0.140 8.472 8.360 0.061 0.064 0.484 30 L N -2.441 118.746 121.223 -0.060 0.000 2.464 30 L HA 0.485 4.861 4.340 -0.138 -0.118 0.266 30 L C -1.879 174.955 176.870 -0.060 0.000 0.965 30 L CA -0.575 54.187 54.840 -0.129 0.000 0.833 30 L CB 2.548 44.445 42.059 -0.271 0.000 1.296 30 L HN -0.573 7.656 8.230 -0.002 0.000 0.405 31 I N 5.619 126.157 120.570 -0.054 0.000 2.499 31 I HA 0.343 4.485 4.170 -0.045 0.000 0.288 31 I C -2.058 174.013 176.117 -0.077 0.000 1.048 31 I CA -1.142 60.125 61.300 -0.055 0.000 1.062 31 I CB 4.513 42.481 38.000 -0.054 0.000 1.238 31 I HN 0.928 9.103 8.210 -0.058 0.000 0.426 32 V N 6.227 126.099 119.914 -0.070 0.000 2.370 32 V HA 0.270 4.316 4.120 -0.123 0.000 0.283 32 V C -1.089 174.938 176.094 -0.111 0.000 1.023 32 V CA -1.229 61.019 62.300 -0.087 0.000 0.857 32 V CB 1.464 33.261 31.823 -0.043 0.000 0.985 32 V HN 0.255 8.411 8.190 -0.058 0.000 0.443 33 N N 7.832 126.407 118.700 -0.208 0.000 2.290 33 N HA -0.007 4.706 4.740 -0.045 0.000 0.179 33 N C 0.231 175.751 175.510 0.018 0.000 1.016 33 N CA 1.866 54.868 53.050 -0.081 0.000 0.871 33 N CB 0.558 39.020 38.487 -0.040 0.000 0.987 33 N HN 0.173 8.294 8.380 -0.432 0.000 0.431 34 D N 0.425 120.853 120.400 0.046 0.000 2.564 34 D HA 0.219 4.919 4.640 0.100 0.000 0.226 34 D C -0.697 175.644 176.300 0.069 0.000 1.149 34 D CA -1.096 52.968 54.000 0.106 0.000 0.994 34 D CB -0.409 40.508 40.800 0.194 0.000 1.029 34 D HN -0.655 7.698 8.370 -0.029 0.000 0.517 35 Q N 5.227 125.051 119.800 0.039 0.000 2.137 35 Q HA -0.161 4.186 4.340 0.012 0.000 0.198 35 Q C 1.613 177.633 176.000 0.034 0.000 0.960 35 Q CA 2.215 58.032 55.803 0.023 0.000 0.847 35 Q CB -0.075 28.668 28.738 0.009 0.000 0.915 35 Q HN -0.355 7.936 8.270 0.036 0.000 0.448 36 L N -0.581 120.668 121.223 0.043 0.000 2.051 36 L HA -0.404 3.955 4.340 0.032 0.000 0.214 36 L C 0.877 177.781 176.870 0.056 0.000 1.076 36 L CA 3.192 58.058 54.840 0.044 0.000 0.758 36 L CB -0.791 41.295 42.059 0.046 0.000 0.890 36 L HN 0.230 8.487 8.230 0.045 0.000 0.433 37 A N -3.256 119.612 122.820 0.081 0.000 1.884 37 A HA -0.395 3.997 4.320 0.120 0.000 0.219 37 A C 1.922 179.558 177.584 0.087 0.000 1.197 37 A CA 3.018 55.121 52.037 0.110 0.000 0.637 37 A CB -1.185 17.904 19.000 0.147 0.000 0.827 37 A HN 0.113 8.308 8.150 0.086 0.007 0.450 38 V N -0.610 119.341 119.914 0.061 0.000 2.255 38 V HA -0.614 3.534 4.120 0.046 0.000 0.247 38 V C 2.019 178.130 176.094 0.029 0.000 1.051 38 V CA 3.981 66.302 62.300 0.036 0.000 1.018 38 V CB -0.662 31.162 31.823 0.002 0.000 0.641 38 V HN -0.656 7.569 8.190 0.058 0.000 0.445 39 A N -0.730 122.105 122.820 0.024 0.000 1.927 39 A HA -0.498 3.830 4.320 0.012 0.000 0.220 39 A C 2.244 179.839 177.584 0.019 0.000 1.185 39 A CA 3.578 55.625 52.037 0.018 0.000 0.639 39 A CB -0.818 18.192 19.000 0.016 0.000 0.820 39 A HN -0.414 7.752 8.150 0.025 0.000 0.451 40 E N -2.873 117.342 120.200 0.026 0.000 2.150 40 E HA -0.248 4.107 4.350 0.008 0.000 0.193 40 E C 2.382 178.993 176.600 0.018 0.000 0.985 40 E CA 2.425 58.835 56.400 0.017 0.000 0.814 40 E CB -0.436 29.274 29.700 0.018 0.000 0.752 40 E HN -0.273 8.103 8.360 0.035 0.005 0.466 41 L N -0.377 120.868 121.223 0.037 0.000 2.217 41 L HA -0.182 4.182 4.340 0.039 0.000 0.211 41 L C 2.378 179.264 176.870 0.027 0.000 1.107 41 L CA 2.445 57.311 54.840 0.042 0.000 0.783 41 L CB 0.039 42.137 42.059 0.066 0.000 0.919 41 L HN -0.259 7.873 8.230 0.046 0.126 0.442 42 K N -0.972 119.440 120.400 0.020 0.000 2.137 42 K HA -0.264 4.064 4.320 0.014 0.000 0.202 42 K C 1.874 178.479 176.600 0.008 0.000 1.052 42 K CA 4.083 60.378 56.287 0.013 0.000 0.961 42 K CB -0.187 32.318 32.500 0.009 0.000 0.741 42 K HN -0.112 8.006 8.250 0.021 0.145 0.452 43 D N 0.285 120.689 120.400 0.006 0.000 2.137 43 D HA -0.065 4.576 4.640 0.002 0.000 0.202 43 D C 1.710 178.009 176.300 -0.001 0.000 0.970 43 D CA 2.956 56.957 54.000 0.002 0.000 0.837 43 D CB 0.643 41.443 40.800 0.000 0.000 0.981 43 D HN -0.193 8.183 8.370 0.008 0.000 0.475 44 C N -0.964 118.334 119.300 -0.002 0.000 2.396 44 C HA -0.363 4.089 4.460 -0.013 0.000 0.277 44 C C 1.973 176.961 174.990 -0.003 0.000 1.231 44 C CA 3.662 62.675 59.018 -0.008 0.000 1.775 44 C CB -0.855 26.878 27.740 -0.012 0.000 2.036 44 C HN 0.101 8.224 8.230 0.000 0.107 0.484 45 I N 0.148 120.719 120.570 0.003 0.000 2.163 45 I HA -0.439 3.733 4.170 0.003 0.000 0.240 45 I C 1.367 177.484 176.117 0.001 0.000 1.081 45 I CA 3.543 64.845 61.300 0.004 0.000 1.353 45 I CB -0.048 37.956 38.000 0.008 0.000 1.054 45 I HN -0.879 7.322 8.210 0.006 0.013 0.407 46 E N -1.987 118.213 120.200 0.001 0.000 2.038 46 E HA -0.280 4.070 4.350 0.000 0.000 0.195 46 E C 2.150 178.749 176.600 -0.002 0.000 1.000 46 E CA 2.408 58.808 56.400 -0.000 0.000 0.803 46 E CB -0.124 29.576 29.700 0.000 0.000 0.750 46 E HN -0.834 7.527 8.360 0.002 0.000 0.448 47 K N -3.813 116.585 120.400 -0.004 0.000 2.365 47 K HA -0.103 4.214 4.320 -0.005 0.000 0.199 47 K C -0.379 176.217 176.600 -0.006 0.000 1.045 47 K CA 0.444 56.728 56.287 -0.006 0.000 0.962 47 K CB 0.340 32.835 32.500 -0.008 0.000 0.759 47 K HN -0.153 8.095 8.250 -0.003 0.000 0.469 48 K N -4.020 116.377 120.400 -0.006 0.000 3.071 48 K HA -0.299 4.071 4.320 -0.005 -0.052 0.262 48 K C -0.248 176.347 176.600 -0.009 0.000 0.977 48 K CA 1.331 57.614 56.287 -0.006 0.000 0.721 48 K CB -2.830 29.667 32.500 -0.004 0.000 1.293 48 K HN -0.163 7.915 8.250 -0.005 0.170 0.475 49 T N -1.784 112.762 114.554 -0.013 0.000 3.003 49 T HA 0.054 4.395 4.350 -0.014 0.000 0.261 49 T C 0.501 175.187 174.700 -0.023 0.000 1.003 49 T CA -0.578 61.513 62.100 -0.016 0.000 0.917 49 T CB 1.046 69.904 68.868 -0.017 0.000 1.084 49 T HN -0.471 7.753 8.240 -0.013 0.008 0.522 50 M N -0.680 118.905 119.600 -0.025 0.000 2.210 50 M HA -0.409 4.048 4.480 -0.038 0.000 0.198 50 M C -1.809 174.457 176.300 -0.056 0.000 0.319 50 M CA 1.734 57.011 55.300 -0.038 0.000 0.399 50 M CB -1.083 31.499 32.600 -0.030 0.000 1.227 50 M HN -0.484 7.794 8.290 -0.020 0.000 0.931 51 E N -1.223 118.945 120.200 -0.053 0.000 2.675 51 E HA 0.207 4.511 4.350 -0.077 0.000 0.236 51 E C -1.236 175.327 176.600 -0.061 0.000 1.059 51 E CA -0.854 55.510 56.400 -0.060 0.000 0.775 51 E CB 0.703 30.378 29.700 -0.041 0.000 1.356 51 E HN -0.027 8.300 8.360 -0.042 0.008 0.403 52 G N 0.813 109.560 108.800 -0.087 0.000 4.308 52 G HA2 -0.017 3.908 3.960 -0.058 0.000 0.198 52 G HA3 -0.017 4.039 3.960 -0.053 -0.129 0.198 52 G C -1.143 173.694 174.900 -0.106 0.000 0.980 52 G CA 0.582 45.638 45.100 -0.073 0.000 0.961 52 G HN 0.236 8.452 8.290 -0.122 0.000 0.318 53 R N 0.924 121.341 120.500 -0.139 0.000 3.252 53 R HA -0.246 4.055 4.340 -0.064 0.000 0.333 53 R C -0.722 175.389 176.300 -0.315 0.000 0.722 53 R CA 0.690 56.677 56.100 -0.189 0.000 1.078 53 R CB -0.455 29.688 30.300 -0.262 0.000 0.898 53 R HN 0.025 8.223 8.270 -0.119 0.000 0.379 54 S N 1.834 117.474 115.700 -0.100 0.000 2.520 54 S HA 0.036 4.427 4.470 -0.132 0.000 0.219 54 S C -0.049 174.655 174.600 0.175 0.000 1.028 54 S CA -0.012 58.169 58.200 -0.031 0.000 0.921 54 S CB 0.767 63.964 63.200 -0.005 0.000 0.844 54 S HN 0.194 8.491 8.310 -0.022 0.000 0.495 55 S N 1.369 117.215 115.700 0.242 0.000 2.536 55 S HA 0.178 4.813 4.470 0.275 0.000 0.298 55 S C -1.463 173.367 174.600 0.384 0.000 1.083 55 S CA -0.536 57.834 58.200 0.284 0.000 0.995 55 S CB 1.899 65.195 63.200 0.160 0.000 1.058 55 S HN -0.527 7.884 8.310 0.169 0.000 0.488 56 K N 3.052 123.570 120.400 0.197 0.000 2.185 56 K HA -0.061 4.275 4.320 0.027 0.000 0.271 56 K C -0.079 176.597 176.600 0.126 0.000 1.013 56 K CA -0.224 56.079 56.287 0.026 0.000 0.943 56 K CB 0.902 33.283 32.500 -0.198 0.000 0.998 56 K HN 0.195 8.526 8.250 0.134 0.000 0.468 57 V N 4.159 124.158 119.914 0.141 0.000 2.393 57 V HA -0.261 3.976 4.120 0.195 0.000 0.257 57 V C -1.008 175.268 176.094 0.304 0.000 1.040 57 V CA 1.079 63.504 62.300 0.208 0.000 1.097 57 V CB -1.160 30.780 31.823 0.195 0.000 1.101 57 V HN 0.050 8.303 8.190 0.105 0.000 0.479 58 Y N 10.780 131.161 120.300 0.133 0.000 2.328 58 Y HA 0.505 5.196 4.550 -0.034 -0.162 0.337 58 Y C -2.227 173.777 175.900 0.174 0.000 1.008 58 Y CA -3.210 54.928 58.100 0.063 0.000 1.129 58 Y CB 1.694 40.152 38.460 -0.004 0.000 1.185 58 Y HN -0.295 8.167 8.280 0.303 0.000 0.476 59 F N 5.075 124.783 119.950 -0.404 0.000 2.604 59 F HA 0.686 4.864 4.527 -0.701 -0.072 0.316 59 F C -2.261 173.319 175.800 -0.367 0.000 1.136 59 F CA -1.745 55.962 58.000 -0.489 0.000 0.989 59 F CB 2.494 41.349 39.000 -0.241 0.000 1.258 59 F HN 0.460 8.525 8.300 -0.390 0.000 0.451 60 T N 4.083 118.428 114.554 -0.348 0.000 2.907 60 T HA 0.435 4.838 4.350 -0.253 -0.205 0.284 60 T C -1.149 173.487 174.700 -0.107 0.000 1.004 60 T CA -0.671 61.298 62.100 -0.218 0.000 1.063 60 T CB 1.786 70.569 68.868 -0.141 0.000 0.992 60 T HN 0.667 8.694 8.240 -0.355 0.000 0.483 61 I N 3.800 124.306 120.570 -0.106 0.000 2.410 61 I HA 0.191 4.364 4.170 -0.145 -0.090 0.286 61 I C -1.544 174.546 176.117 -0.046 0.000 1.009 61 I CA -1.101 60.129 61.300 -0.118 0.000 1.111 61 I CB 2.372 40.265 38.000 -0.178 0.000 1.262 61 I HN -0.119 7.992 8.210 -0.111 0.032 0.443 62 N N 8.530 127.214 118.700 -0.027 0.000 2.414 62 N HA 0.251 5.212 4.740 0.064 -0.182 0.256 62 N C -1.438 174.123 175.510 0.086 0.000 1.029 62 N CA -0.443 52.632 53.050 0.041 0.000 0.948 62 N CB 1.224 39.732 38.487 0.034 0.000 1.102 62 N HN 0.592 8.837 8.380 -0.056 0.101 0.496 63 M N 3.210 122.891 119.600 0.135 0.000 2.181 63 M HA 0.221 4.790 4.480 0.148 0.000 0.323 63 M C -1.505 174.878 176.300 0.138 0.000 1.004 63 M CA -0.655 54.730 55.300 0.141 0.000 0.941 63 M CB 3.035 35.711 32.600 0.125 0.000 1.579 63 M HN -0.104 8.287 8.290 0.169 0.000 0.427 64 N N 5.343 124.106 118.700 0.104 0.000 2.406 64 N HA 0.295 5.280 4.740 0.131 -0.166 0.251 64 N C -1.237 174.299 175.510 0.043 0.000 1.069 64 N CA -0.669 52.436 53.050 0.091 0.000 0.947 64 N CB 0.120 38.650 38.487 0.072 0.000 1.111 64 N HN 0.439 8.880 8.380 0.102 0.000 0.497 65 L N 2.203 123.446 121.223 0.033 0.000 2.409 65 L HA 0.383 4.702 4.340 -0.035 0.000 0.255 65 L C -2.048 174.820 176.870 -0.003 0.000 1.027 65 L CA -1.619 53.193 54.840 -0.045 0.000 0.834 65 L CB 3.967 45.908 42.059 -0.197 0.000 1.426 65 L HN -0.046 8.250 8.230 0.109 0.000 0.411 66 D N -0.333 120.051 120.400 -0.026 0.000 2.225 66 D HA 0.318 5.114 4.640 0.039 -0.133 0.249 66 D C -0.385 175.915 176.300 -0.000 0.000 1.052 66 D CA -0.883 53.119 54.000 0.004 0.000 0.909 66 D CB 1.209 42.005 40.800 -0.008 0.000 1.186 66 D HN -0.248 8.091 8.370 -0.053 0.000 0.431 67 V N -4.556 115.385 119.914 0.045 0.000 2.948 67 V HA 0.193 4.330 4.120 0.028 0.000 0.234 67 V C -0.782 175.330 176.094 0.029 0.000 1.205 67 V CA -0.657 61.677 62.300 0.057 0.000 1.234 67 V CB 1.644 33.551 31.823 0.140 0.000 1.020 67 V HN -0.451 7.773 8.190 0.057 0.000 0.491 68 S N -2.264 113.455 115.700 0.030 0.000 2.683 68 S HA 0.130 4.602 4.470 0.003 0.000 0.269 68 S C -1.581 173.028 174.600 0.015 0.000 1.165 68 S CA -0.463 57.746 58.200 0.015 0.000 0.840 68 S CB 2.458 65.668 63.200 0.018 0.000 1.169 68 S HN -0.527 7.809 8.310 0.042 0.000 0.490 69 D N 0.470 120.875 120.400 0.008 0.000 2.701 69 D HA -0.314 4.328 4.640 0.003 0.000 0.235 69 D C -1.244 175.060 176.300 0.007 0.000 1.155 69 D CA 1.663 55.667 54.000 0.007 0.000 0.649 69 D CB -0.425 40.381 40.800 0.010 0.000 1.050 69 D HN 0.545 8.918 8.370 0.004 0.000 0.425 70 E N -9.442 110.760 120.200 0.004 0.000 2.365 70 E HA -0.534 3.816 4.350 -0.001 0.000 0.237 70 E C -1.003 175.602 176.600 0.009 0.000 1.238 70 E CA 1.369 57.770 56.400 0.003 0.000 0.718 70 E CB -1.632 28.068 29.700 0.000 0.000 1.218 70 E HN 0.188 8.538 8.360 0.001 0.011 0.387 71 K N -1.784 118.626 120.400 0.016 0.000 2.238 71 K HA 0.266 4.598 4.320 0.020 0.000 0.239 71 K C -1.910 174.712 176.600 0.035 0.000 0.987 71 K CA -1.495 54.807 56.287 0.024 0.000 0.857 71 K CB 3.556 36.072 32.500 0.027 0.000 1.154 71 K HN -0.001 8.117 8.250 0.017 0.142 0.439 72 M N -0.275 119.351 119.600 0.043 0.000 2.662 72 M HA 0.392 5.030 4.480 0.066 -0.118 0.310 72 M C -1.283 175.069 176.300 0.086 0.000 1.204 72 M CA -0.892 54.444 55.300 0.061 0.000 0.891 72 M CB 4.705 37.333 32.600 0.047 0.000 1.732 72 M HN 0.134 8.446 8.290 0.037 0.000 0.467 73 A N 0.364 123.267 122.820 0.138 0.000 2.606 73 A HA 0.491 4.867 4.320 0.092 0.000 0.293 73 A C -3.132 174.592 177.584 0.233 0.000 1.082 73 A CA -0.457 51.672 52.037 0.154 0.000 0.685 73 A CB 3.436 22.528 19.000 0.154 0.000 1.284 73 A HN 0.733 8.975 8.150 0.152 0.000 0.408 74 M N -0.567 119.121 119.600 0.147 0.000 2.277 74 M HA 0.142 4.891 4.480 0.223 -0.135 0.350 74 M C -1.372 175.027 176.300 0.164 0.000 1.180 74 M CA -0.772 54.629 55.300 0.168 0.000 1.103 74 M CB 1.658 34.301 32.600 0.071 0.000 1.577 74 M HN 0.066 8.397 8.290 0.068 0.000 0.459 75 F N 5.288 125.247 119.950 0.015 0.000 2.434 75 F HA 0.211 4.743 4.527 0.009 0.000 0.355 75 F C -1.010 174.791 175.800 0.001 0.000 1.115 75 F CA -1.140 56.867 58.000 0.012 0.000 1.010 75 F CB 2.365 41.378 39.000 0.022 0.000 1.234 75 F HN 0.201 8.718 8.300 0.362 0.000 0.439 76 S N 5.010 120.738 115.700 0.046 0.000 2.465 76 S HA 0.176 4.806 4.470 0.029 -0.142 0.279 76 S C -1.312 173.304 174.600 0.026 0.000 1.201 76 S CA 0.283 58.496 58.200 0.022 0.000 1.053 76 S CB 0.473 63.663 63.200 -0.016 0.000 0.953 76 S HN 0.433 8.706 8.310 -0.062 0.000 0.488 77 L N 6.685 127.912 121.223 0.006 0.000 2.335 77 L HA 0.215 4.554 4.340 -0.001 0.000 0.268 77 L C -1.294 175.511 176.870 -0.108 0.000 1.037 77 L CA -0.871 53.955 54.840 -0.024 0.000 0.895 77 L CB 0.564 42.620 42.059 -0.005 0.000 1.266 77 L HN -0.011 8.280 8.230 -0.008 -0.066 0.439 78 A N 4.082 126.862 122.820 -0.066 0.000 2.655 78 A HA 0.038 4.347 4.320 -0.018 0.000 0.297 78 A C -0.771 176.711 177.584 -0.171 0.000 1.461 78 A CA -0.579 51.442 52.037 -0.027 0.000 1.146 78 A CB -1.085 17.968 19.000 0.088 0.000 1.108 78 A HN 0.506 8.634 8.150 -0.036 0.000 0.550 79 C N 5.160 124.174 119.300 -0.477 0.000 2.369 79 C HA 0.282 4.533 4.460 -0.348 0.000 0.358 79 C C -1.355 173.318 174.990 -0.528 0.000 1.274 79 C CA -0.476 58.172 59.018 -0.617 0.000 1.935 79 C CB 1.440 28.594 27.740 -0.977 0.000 2.431 79 C HN 0.179 8.007 8.230 -0.670 0.000 0.545 80 I N 3.357 123.775 120.570 -0.254 0.000 2.447 80 I HA 0.550 4.931 4.170 -0.025 -0.225 0.287 80 I C -0.950 175.093 176.117 -0.123 0.000 1.023 80 I CA -1.556 59.675 61.300 -0.116 0.000 1.083 80 I CB 2.722 40.652 38.000 -0.118 0.000 1.245 80 I HN 0.520 8.587 8.210 -0.237 0.000 0.434 81 L N 7.484 128.684 121.223 -0.038 0.000 2.255 81 L HA 0.542 4.748 4.340 -0.223 0.000 0.289 81 L C -1.689 175.101 176.870 -0.133 0.000 1.046 81 L CA -2.449 52.335 54.840 -0.092 0.000 0.816 81 L CB -0.126 41.951 42.059 0.030 0.000 1.197 81 L HN -0.008 8.264 8.230 0.070 0.000 0.427 82 P HA -0.064 3.996 4.420 -0.599 0.000 0.282 82 P C -1.117 176.077 177.300 -0.177 0.000 1.286 82 P CA -0.704 62.204 63.100 -0.320 0.000 0.777 82 P CB 1.004 32.600 31.700 -0.174 0.000 1.184 83 F N -3.548 116.437 119.950 0.059 0.000 2.701 83 F HA 0.086 4.652 4.527 0.066 0.000 0.295 83 F C 0.333 176.170 175.800 0.062 0.000 1.165 83 F CA -0.844 57.191 58.000 0.058 0.000 1.399 83 F CB -1.102 37.921 39.000 0.039 0.000 0.996 83 F HN 0.236 8.272 8.300 -0.441 0.000 0.513 84 K N -3.567 116.948 120.400 0.191 0.000 2.485 84 K HA 0.114 4.512 4.320 0.131 0.000 0.200 84 K C 0.082 176.773 176.600 0.153 0.000 1.352 84 K CA 0.039 56.412 56.287 0.143 0.000 0.953 84 K CB 1.240 33.800 32.500 0.100 0.000 1.387 84 K HN -0.559 7.663 8.250 0.148 0.116 0.512 85 Y N 3.973 124.290 120.300 0.027 0.000 3.142 85 Y HA -0.312 4.290 4.550 0.003 -0.050 0.347 85 Y C -1.321 174.594 175.900 0.026 0.000 1.269 85 Y CA 0.098 58.210 58.100 0.021 0.000 1.560 85 Y CB -0.062 38.418 38.460 0.032 0.000 1.220 85 Y HN -0.154 8.291 8.280 0.275 0.000 0.626 86 P HA -0.123 2.873 4.420 -2.373 0.000 0.234 86 P C -0.602 176.510 177.300 -0.313 0.000 1.167 86 P CA 0.725 63.286 63.100 -0.897 0.000 0.763 86 P CB 0.395 31.676 31.700 -0.698 0.000 0.835 87 A N 0.033 122.783 122.820 -0.118 0.000 1.879 87 A HA -0.312 3.949 4.320 -0.097 0.000 0.222 87 A C 0.031 177.607 177.584 -0.015 0.000 1.368 87 A CA 2.471 54.475 52.037 -0.054 0.000 0.707 87 A CB -0.566 18.436 19.000 0.003 0.000 0.846 87 A HN -0.225 7.760 8.150 -0.095 0.109 0.468 88 V N -4.107 115.860 119.914 0.089 0.000 2.435 88 V HA 0.071 4.230 4.120 0.065 0.000 0.290 88 V C -0.946 175.289 176.094 0.235 0.000 1.030 88 V CA -1.216 61.149 62.300 0.110 0.000 0.881 88 V CB 1.631 33.494 31.823 0.066 0.000 0.983 88 V HN -0.611 7.723 8.190 0.120 -0.072 0.445 89 L N 4.645 125.990 121.223 0.204 0.000 2.516 89 L HA 0.001 4.607 4.340 0.444 0.000 0.288 89 L C -0.612 176.257 176.870 -0.002 0.000 1.246 89 L CA -0.550 54.411 54.840 0.201 0.000 0.844 89 L CB -1.033 41.105 42.059 0.132 0.000 1.106 89 L HN 0.108 8.426 8.230 0.146 0.000 0.509 90 P HA 0.088 4.421 4.420 -0.238 -0.056 0.275 90 P C -1.105 176.109 177.300 -0.144 0.000 1.270 90 P CA -0.605 62.347 63.100 -0.245 0.000 0.791 90 P CB 1.076 32.562 31.700 -0.358 0.000 1.089 91 E N -0.947 119.164 120.200 -0.149 0.000 2.698 91 E HA 0.287 4.577 4.350 -0.101 0.000 0.242 91 E C -0.714 175.809 176.600 -0.129 0.000 1.243 91 E CA -1.541 54.785 56.400 -0.123 0.000 1.483 91 E CB -0.359 29.265 29.700 -0.125 0.000 1.495 91 E HN -0.155 8.103 8.360 -0.171 0.000 0.440 92 I N 1.763 122.259 120.570 -0.124 0.000 2.752 92 I HA -0.278 3.982 4.170 -0.157 -0.184 0.286 92 I C 0.030 176.094 176.117 -0.088 0.000 1.180 92 I CA 1.131 62.361 61.300 -0.118 0.000 1.404 92 I CB -0.361 37.588 38.000 -0.084 0.000 1.389 92 I HN -0.589 7.487 8.210 -0.116 0.064 0.549 93 T N 11.136 125.637 114.554 -0.087 0.000 2.912 93 T HA 0.225 4.710 4.350 -0.063 -0.173 0.326 93 T C -0.530 174.143 174.700 -0.044 0.000 1.080 93 T CA -0.253 61.806 62.100 -0.068 0.000 1.000 93 T CB 1.140 69.959 68.868 -0.081 0.000 1.008 93 T HN 0.682 8.737 8.240 -0.103 0.124 0.473 94 V N 7.845 127.747 119.914 -0.020 0.000 2.614 94 V HA 0.186 4.487 4.120 0.024 -0.166 0.291 94 V C -0.147 175.934 176.094 -0.023 0.000 1.049 94 V CA 0.059 62.368 62.300 0.016 0.000 1.038 94 V CB 0.150 32.025 31.823 0.086 0.000 0.980 94 V HN 0.739 9.290 8.190 -0.022 -0.374 0.481 95 R N 6.377 126.851 120.500 -0.044 0.000 2.651 95 R HA 0.473 4.969 4.340 -0.100 -0.216 0.278 95 R C -1.985 174.204 176.300 -0.184 0.000 1.010 95 R CA -1.822 54.220 56.100 -0.096 0.000 0.896 95 R CB 4.495 34.752 30.300 -0.072 0.000 1.211 95 R HN 0.899 9.156 8.270 -0.022 0.000 0.456 96 S N 1.346 116.900 115.700 -0.244 0.000 2.590 96 S HA 0.233 4.530 4.470 -0.289 0.000 0.286 96 S C -0.133 174.317 174.600 -0.249 0.000 1.147 96 S CA -1.189 56.794 58.200 -0.361 0.000 0.963 96 S CB 2.254 64.947 63.200 -0.845 0.000 1.124 96 S HN -0.215 8.073 8.310 -0.188 -0.091 0.458 97 V N 5.533 125.342 119.914 -0.175 0.000 2.495 97 V HA -0.355 3.711 4.120 -0.091 0.000 0.260 97 V C -0.001 176.028 176.094 -0.108 0.000 1.097 97 V CA 2.155 64.388 62.300 -0.113 0.000 1.105 97 V CB -0.626 31.148 31.823 -0.082 0.000 0.678 97 V HN 0.568 8.659 8.190 -0.166 0.000 0.469 98 L N -2.308 118.823 121.223 -0.153 0.000 1.976 98 L HA -0.238 4.069 4.340 -0.055 0.000 0.209 98 L C 0.819 177.651 176.870 -0.064 0.000 1.071 98 L CA 1.906 56.686 54.840 -0.099 0.000 0.746 98 L CB -0.192 41.798 42.059 -0.115 0.000 0.890 98 L HN -0.826 7.224 8.230 -0.226 0.044 0.432 99 L N -2.170 118.993 121.223 -0.100 0.000 2.416 99 L HA -0.121 4.227 4.340 0.013 0.000 0.272 99 L C -0.813 176.032 176.870 -0.041 0.000 1.161 99 L CA 0.130 54.946 54.840 -0.040 0.000 0.845 99 L CB 0.309 42.336 42.059 -0.054 0.000 1.119 99 L HN -0.563 7.549 8.230 -0.196 0.000 0.464 100 S N 1.197 116.891 115.700 -0.010 0.000 2.686 100 S HA 0.004 4.461 4.470 -0.022 0.000 0.270 100 S C 1.213 175.802 174.600 -0.018 0.000 1.194 100 S CA -0.787 57.405 58.200 -0.012 0.000 0.990 100 S CB 1.733 64.936 63.200 0.005 0.000 1.029 100 S HN -0.189 8.129 8.310 0.014 0.000 0.560 101 R N 0.770 121.260 120.500 -0.017 0.000 2.083 101 R HA -0.333 3.990 4.340 -0.029 0.000 0.237 101 R C 2.019 178.311 176.300 -0.012 0.000 1.137 101 R CA 3.688 59.776 56.100 -0.019 0.000 0.951 101 R CB -0.508 29.782 30.300 -0.016 0.000 0.851 101 R HN 0.617 8.879 8.270 -0.014 0.000 0.434 102 S N -2.116 113.585 115.700 0.002 0.000 2.344 102 S HA -0.335 4.141 4.470 0.010 0.000 0.217 102 S C 2.133 176.746 174.600 0.022 0.000 1.033 102 S CA 4.244 62.453 58.200 0.015 0.000 1.017 102 S CB -0.483 62.733 63.200 0.027 0.000 0.941 102 S HN -0.084 8.229 8.310 0.004 0.000 0.430 103 Q N 0.087 119.911 119.800 0.039 0.000 1.967 103 Q HA -0.429 3.985 4.340 0.124 0.000 0.210 103 Q C 2.301 178.271 176.000 -0.050 0.000 1.005 103 Q CA 2.961 58.801 55.803 0.061 0.000 0.862 103 Q CB -0.530 28.271 28.738 0.106 0.000 0.939 103 Q HN -0.795 7.499 8.270 0.040 0.000 0.417 104 Q N -0.881 118.881 119.800 -0.063 0.000 2.165 104 Q HA -0.391 3.864 4.340 -0.141 0.000 0.215 104 Q C 2.163 178.095 176.000 -0.113 0.000 1.010 104 Q CA 3.004 58.745 55.803 -0.104 0.000 0.896 104 Q CB -0.688 28.006 28.738 -0.073 0.000 0.956 104 Q HN -0.065 8.187 8.270 -0.030 0.000 0.413 105 T N 1.649 116.162 114.554 -0.068 0.000 2.580 105 T HA -0.492 3.825 4.350 -0.055 0.000 0.265 105 T C 1.747 176.411 174.700 -0.059 0.000 1.063 105 T CA 5.302 67.370 62.100 -0.052 0.000 1.170 105 T CB -0.486 68.367 68.868 -0.024 0.000 0.863 105 T HN -0.541 7.670 8.240 -0.048 0.001 0.418 106 Q N 1.574 121.354 119.800 -0.034 0.000 2.077 106 Q HA -0.351 4.009 4.340 0.032 0.000 0.206 106 Q C 2.125 178.077 176.000 -0.079 0.000 0.989 106 Q CA 2.947 58.757 55.803 0.011 0.000 0.853 106 Q CB -0.474 28.345 28.738 0.135 0.000 0.907 106 Q HN -0.702 7.561 8.270 -0.012 0.000 0.418 107 L N -0.474 120.519 121.223 -0.384 0.000 1.963 107 L HA -0.576 3.218 4.340 -0.911 0.000 0.220 107 L C 1.608 178.376 176.870 -0.170 0.000 1.076 107 L CA 3.876 58.333 54.840 -0.638 0.000 0.772 107 L CB -0.239 41.337 42.059 -0.806 0.000 0.892 107 L HN 0.150 8.149 8.230 -0.385 0.000 0.435 108 N N -1.715 116.906 118.700 -0.132 0.000 2.011 108 N HA -0.406 4.298 4.740 -0.061 0.000 0.199 108 N C 2.399 177.857 175.510 -0.086 0.000 1.047 108 N CA 3.523 56.524 53.050 -0.081 0.000 0.863 108 N CB -0.325 38.118 38.487 -0.073 0.000 1.056 108 N HN -0.066 8.219 8.380 -0.158 0.000 0.427 109 T N 1.090 115.604 114.554 -0.066 0.000 2.718 109 T HA -0.396 3.920 4.350 -0.057 0.000 0.266 109 T C 1.762 176.418 174.700 -0.074 0.000 1.033 109 T CA 4.811 66.879 62.100 -0.053 0.000 1.151 109 T CB -0.281 68.575 68.868 -0.020 0.000 0.853 109 T HN -0.208 7.995 8.240 -0.062 0.000 0.466 110 D N 1.475 121.833 120.400 -0.069 0.000 2.106 110 D HA -0.074 4.508 4.640 -0.097 0.000 0.203 110 D C 1.869 177.867 176.300 -0.504 0.000 0.977 110 D CA 3.293 57.209 54.000 -0.141 0.000 0.844 110 D CB -0.147 40.728 40.800 0.124 0.000 1.002 110 D HN -0.668 7.554 8.370 -0.033 0.128 0.461 111 L N -0.224 120.651 121.223 -0.579 0.000 2.085 111 L HA -0.463 2.939 4.340 -1.564 0.000 0.218 111 L C 1.344 177.968 176.870 -0.410 0.000 1.080 111 L CA 3.525 57.938 54.840 -0.710 0.000 0.776 111 L CB -0.400 41.547 42.059 -0.186 0.000 0.891 111 L HN -0.019 8.054 8.230 -0.262 0.000 0.437 112 T N 0.276 114.688 114.554 -0.237 0.000 2.701 112 T HA -0.468 3.824 4.350 -0.097 0.000 0.263 112 T C 1.602 176.215 174.700 -0.145 0.000 1.040 112 T CA 5.199 67.216 62.100 -0.138 0.000 1.147 112 T CB -0.361 68.450 68.868 -0.095 0.000 0.865 112 T HN -0.347 7.755 8.240 -0.211 0.011 0.426 113 A N 2.775 125.496 122.820 -0.166 0.000 1.884 113 A HA -0.253 4.171 4.320 -0.110 -0.170 0.219 113 A C 1.931 179.427 177.584 -0.147 0.000 1.197 113 A CA 2.725 54.682 52.037 -0.134 0.000 0.637 113 A CB -0.949 17.991 19.000 -0.100 0.000 0.827 113 A HN -0.702 7.279 8.150 -0.176 0.064 0.450 114 F N -0.812 118.888 119.950 -0.417 0.000 2.048 114 F HA -0.508 3.884 4.527 -0.224 0.000 0.296 114 F C 1.272 176.994 175.800 -0.130 0.000 1.109 114 F CA 3.594 61.351 58.000 -0.405 0.000 1.214 114 F CB -0.444 37.947 39.000 -1.014 0.000 0.963 114 F HN -0.311 7.779 8.300 -0.350 0.000 0.491 115 L N -2.339 118.576 121.223 -0.513 0.000 1.976 115 L HA -0.476 3.449 4.340 -0.788 -0.058 0.209 115 L C 2.027 178.761 176.870 -0.226 0.000 1.071 115 L CA 2.519 57.088 54.840 -0.452 0.000 0.746 115 L CB -0.719 41.267 42.059 -0.121 0.000 0.890 115 L HN -0.664 7.464 8.230 -0.171 0.000 0.432 116 Q N -2.575 117.144 119.800 -0.135 0.000 2.294 116 Q HA -0.439 3.893 4.340 -0.013 0.000 0.215 116 Q C 1.507 177.334 176.000 -0.288 0.000 1.000 116 Q CA 2.588 58.300 55.803 -0.152 0.000 0.916 116 Q CB -0.089 28.558 28.738 -0.152 0.000 0.932 116 Q HN -0.366 7.832 8.270 -0.120 0.000 0.420 117 K N -2.437 117.831 120.400 -0.221 0.000 2.102 117 K HA -0.059 4.116 4.320 -0.241 0.000 0.206 117 K C 1.727 178.202 176.600 -0.209 0.000 1.031 117 K CA 1.437 57.600 56.287 -0.207 0.000 0.962 117 K CB 0.478 32.900 32.500 -0.130 0.000 0.811 117 K HN -0.387 7.609 8.250 -0.207 0.130 0.453 118 H N -1.946 116.934 119.070 -0.317 0.000 2.253 118 H HA -0.182 4.278 4.556 -0.160 0.000 0.299 118 H C 1.033 176.223 175.328 -0.229 0.000 1.064 118 H CA 3.268 59.134 56.048 -0.304 0.000 1.264 118 H CB 1.018 30.447 29.762 -0.555 0.000 1.371 118 H HN 0.115 8.296 8.280 -0.165 0.000 0.493 119 C N -1.514 117.684 119.300 -0.171 0.000 2.225 119 C HA -0.052 4.403 4.460 -0.008 0.000 0.328 119 C C -1.621 173.397 174.990 0.047 0.000 1.187 119 C CA 0.140 59.126 59.018 -0.054 0.000 1.665 119 C CB -0.240 27.469 27.740 -0.052 0.000 2.253 119 C HN -0.164 7.770 8.230 -0.391 0.061 0.497 120 H N 7.078 126.107 119.070 -0.068 0.000 2.906 120 H HA 0.123 4.655 4.556 -0.039 0.000 0.324 120 H C -0.206 175.091 175.328 -0.052 0.000 0.973 120 H CA -0.326 55.689 56.048 -0.054 0.000 1.321 120 H CB 1.558 31.283 29.762 -0.061 0.000 1.535 120 H HN 0.190 8.582 8.280 0.081 -0.064 0.518 121 G N 5.665 114.305 108.800 -0.267 0.000 2.203 121 G HA2 -0.383 3.396 3.960 -0.301 0.000 0.231 121 G HA3 -0.383 3.413 3.960 -0.274 0.000 0.231 121 G C -1.740 173.039 174.900 -0.203 0.000 1.058 121 G CA 0.235 45.172 45.100 -0.272 0.000 0.781 121 G HN 0.547 8.708 8.290 -0.214 0.000 0.496 122 D N -2.515 117.762 120.400 -0.205 0.000 2.615 122 D HA 0.071 4.582 4.640 -0.215 0.000 0.267 122 D C -1.372 174.768 176.300 -0.267 0.000 1.236 122 D CA -1.176 52.709 54.000 -0.192 0.000 0.839 122 D CB 2.788 43.545 40.800 -0.071 0.000 1.380 122 D HN -0.559 7.706 8.370 -0.176 0.000 0.433 123 V N -2.521 117.286 119.914 -0.179 0.000 2.258 123 V HA 0.146 4.254 4.120 -0.020 0.000 0.258 123 V C -0.994 175.209 176.094 0.182 0.000 1.121 123 V CA -1.013 61.286 62.300 -0.001 0.000 0.942 123 V CB -1.438 30.401 31.823 0.028 0.000 1.170 123 V HN 0.148 8.261 8.190 -0.128 0.000 0.487 124 C N 6.856 126.320 119.300 0.273 0.000 2.653 124 C HA 0.212 4.887 4.460 0.195 -0.099 0.291 124 C C -0.128 175.015 174.990 0.255 0.000 1.064 124 C CA -0.801 58.351 59.018 0.223 0.000 1.469 124 C CB 1.239 29.079 27.740 0.166 0.000 1.861 124 C HN 0.223 8.685 8.230 0.388 0.000 0.434 125 I N 3.655 124.372 120.570 0.245 0.000 3.030 125 I HA -0.063 4.224 4.170 0.195 0.000 0.270 125 I C 0.879 177.137 176.117 0.235 0.000 1.211 125 I CA -0.534 60.901 61.300 0.224 0.000 1.479 125 I CB 0.132 38.276 38.000 0.241 0.000 1.105 125 I HN -0.145 8.428 8.210 0.238 -0.220 0.447 126 L N -0.645 120.722 121.223 0.240 0.000 2.023 126 L HA -0.331 4.175 4.340 0.277 0.000 0.205 126 L C 2.399 179.411 176.870 0.236 0.000 1.073 126 L CA 2.859 57.844 54.840 0.242 0.000 0.745 126 L CB -0.529 41.652 42.059 0.203 0.000 0.900 126 L HN -0.015 8.350 8.230 0.226 0.000 0.435 127 N N -1.519 117.341 118.700 0.267 0.000 2.242 127 N HA -0.443 4.482 4.740 0.308 0.000 0.193 127 N C 1.121 176.886 175.510 0.425 0.000 1.000 127 N CA 3.729 57.008 53.050 0.381 0.000 0.885 127 N CB -0.636 38.115 38.487 0.440 0.000 0.988 127 N HN 0.161 8.687 8.380 0.242 0.000 0.444 128 A N -2.187 120.850 122.820 0.361 0.000 1.835 128 A HA -0.158 4.277 4.320 0.193 0.000 0.213 128 A C 1.546 179.222 177.584 0.153 0.000 1.210 128 A CA 2.866 55.048 52.037 0.241 0.000 0.605 128 A CB -0.409 18.719 19.000 0.214 0.000 0.860 128 A HN -0.595 7.702 8.150 0.321 0.046 0.447 129 T N -1.749 112.905 114.554 0.167 0.000 2.751 129 T HA -0.481 3.951 4.350 0.136 0.000 0.268 129 T C 2.071 176.832 174.700 0.101 0.000 1.045 129 T CA 3.791 65.981 62.100 0.150 0.000 1.142 129 T CB -0.701 68.295 68.868 0.213 0.000 0.851 129 T HN -0.614 7.740 8.240 0.190 0.000 0.474 130 E N 0.225 120.475 120.200 0.084 0.000 2.107 130 E HA -0.211 4.143 4.350 0.007 0.000 0.191 130 E C 2.039 178.611 176.600 -0.047 0.000 0.982 130 E CA 2.640 59.050 56.400 0.018 0.000 0.809 130 E CB -0.472 29.247 29.700 0.032 0.000 0.756 130 E HN -0.295 8.105 8.360 0.118 0.031 0.459 131 W N 0.935 122.037 121.300 -0.329 0.000 2.519 131 W HA -0.187 4.263 4.660 -0.348 0.000 0.266 131 W C 1.380 177.800 176.519 -0.166 0.000 1.253 131 W CA 3.377 60.459 57.345 -0.438 0.000 1.274 131 W CB 0.132 28.916 29.460 -1.126 0.000 1.114 131 W HN 0.062 8.122 8.180 -0.017 0.110 0.596 132 V N 1.109 121.123 119.914 0.167 0.000 2.278 132 V HA -0.601 3.661 4.120 0.235 0.000 0.238 132 V C 1.701 177.722 176.094 -0.120 0.000 1.039 132 V CA 4.808 67.182 62.300 0.124 0.000 1.017 132 V CB 0.194 32.117 31.823 0.167 0.000 0.657 132 V HN -0.091 8.040 8.190 0.151 0.150 0.462 133 R N -1.495 118.912 120.500 -0.155 0.000 2.198 133 R HA -0.496 3.598 4.340 -0.411 0.000 0.258 133 R C 1.754 177.897 176.300 -0.262 0.000 1.173 133 R CA 3.450 59.396 56.100 -0.257 0.000 0.991 133 R CB -1.220 28.981 30.300 -0.164 0.000 0.879 133 R HN -0.469 7.756 8.270 -0.076 0.000 0.460 134 E N -1.603 118.439 120.200 -0.264 0.000 2.014 134 E HA -0.240 3.946 4.350 -0.273 0.000 0.190 134 E C 2.265 178.633 176.600 -0.388 0.000 0.980 134 E CA 2.745 58.949 56.400 -0.328 0.000 0.807 134 E CB 0.114 29.583 29.700 -0.385 0.000 0.770 134 E HN -0.606 7.566 8.360 -0.245 0.041 0.451 135 H N -0.542 118.197 119.070 -0.553 0.000 2.270 135 H HA -0.206 4.083 4.556 -0.445 0.000 0.299 135 H C 2.151 177.437 175.328 -0.070 0.000 1.077 135 H CA 3.439 59.209 56.048 -0.462 0.000 1.294 135 H CB 0.356 29.595 29.762 -0.872 0.000 1.371 135 H HN -0.698 7.272 8.280 -0.518 0.000 0.491 136 A N -1.479 121.415 122.820 0.123 0.000 1.883 136 A HA -0.491 4.087 4.320 0.430 0.000 0.222 136 A C 1.835 179.510 177.584 0.151 0.000 1.339 136 A CA 3.430 55.587 52.037 0.200 0.000 0.692 136 A CB -1.049 17.870 19.000 -0.134 0.000 0.845 136 A HN 0.387 8.445 8.150 0.017 0.103 0.467 137 S N -1.374 114.274 115.700 -0.086 0.000 2.389 137 S HA -0.504 3.981 4.470 0.026 0.000 0.231 137 S C 1.365 175.967 174.600 0.002 0.000 1.052 137 S CA 3.567 61.740 58.200 -0.045 0.000 1.053 137 S CB -0.340 62.782 63.200 -0.129 0.000 0.886 137 S HN -0.177 7.990 8.310 -0.238 0.000 0.456 138 G N -1.671 107.092 108.800 -0.061 0.000 2.414 138 G HA2 -0.160 3.734 3.960 -0.110 0.000 0.215 138 G HA3 -0.160 3.666 3.960 -0.230 -0.004 0.215 138 G C 0.359 175.228 174.900 -0.052 0.000 1.188 138 G CA 0.979 46.008 45.100 -0.119 0.000 0.783 138 G HN -0.354 7.763 8.290 -0.103 0.112 0.537 139 Y N 0.223 120.542 120.300 0.031 0.000 2.114 139 Y HA -0.350 4.237 4.550 0.060 0.000 0.282 139 Y C 1.119 177.059 175.900 0.067 0.000 1.165 139 Y CA 2.873 61.014 58.100 0.070 0.000 1.148 139 Y CB 0.148 38.677 38.460 0.114 0.000 0.972 139 Y HN -0.553 7.765 8.280 0.173 0.066 0.504 140 V N -1.443 118.625 119.914 0.257 0.000 2.509 140 V HA -0.265 3.951 4.120 0.161 0.000 0.297 140 V C -0.590 175.564 176.094 0.101 0.000 1.014 140 V CA 1.367 63.772 62.300 0.174 0.000 1.127 140 V CB -0.094 31.851 31.823 0.203 0.000 0.925 140 V HN -0.649 7.724 8.190 0.305 0.000 0.480 141 S N 7.404 123.150 115.700 0.078 0.000 2.566 141 S HA 0.111 4.602 4.470 0.036 0.000 0.324 141 S C -0.612 174.010 174.600 0.036 0.000 1.081 141 S CA -0.747 57.481 58.200 0.046 0.000 1.105 141 S CB 0.049 63.273 63.200 0.041 0.000 0.981 141 S HN -0.032 8.328 8.310 0.084 0.000 0.464 142 R N 5.933 126.450 120.500 0.028 0.000 2.476 142 R HA 0.202 4.555 4.340 0.021 0.000 0.305 142 R C -1.449 174.860 176.300 0.014 0.000 0.965 142 R CA 0.096 56.209 56.100 0.022 0.000 0.867 142 R CB 1.775 32.090 30.300 0.025 0.000 1.176 142 R HN 0.146 8.432 8.270 0.026 0.000 0.447 143 D N 3.556 123.962 120.400 0.011 0.000 2.432 143 D HA 0.207 4.851 4.640 0.006 0.000 0.265 143 D C -0.559 175.744 176.300 0.006 0.000 1.160 143 D CA 0.515 54.519 54.000 0.007 0.000 0.911 143 D CB 0.593 41.397 40.800 0.006 0.000 1.052 143 D HN 0.341 8.718 8.370 0.012 0.000 0.508 144 T N 2.923 117.480 114.554 0.006 0.000 3.296 144 T HA 0.078 4.430 4.350 0.004 0.000 0.285 144 T C -1.243 173.459 174.700 0.003 0.000 1.014 144 T CA -0.794 61.309 62.100 0.005 0.000 0.920 144 T CB -0.009 68.862 68.868 0.006 0.000 1.143 144 T HN 0.114 8.358 8.240 0.006 0.000 0.522 145 S N 1.613 117.314 115.700 0.002 0.000 2.706 145 S HA 0.237 4.707 4.470 0.001 0.000 0.270 145 S C -0.723 173.877 174.600 -0.000 0.000 1.163 145 S CA -0.174 58.026 58.200 0.001 0.000 1.042 145 S CB 0.716 63.916 63.200 0.000 0.000 1.079 145 S HN -0.482 7.764 8.310 0.002 0.065 0.474 146 S N 5.170 120.870 115.700 -0.000 0.000 2.651 146 S HA 0.270 4.739 4.470 -0.001 0.000 0.291 146 S C 0.342 174.941 174.600 -0.002 0.000 1.141 146 S CA -0.515 57.685 58.200 -0.001 0.000 1.027 146 S CB 1.008 64.207 63.200 -0.001 0.000 1.043 146 S HN -0.088 8.222 8.310 -0.000 0.000 0.530 147 S N 1.658 117.357 115.700 -0.002 0.000 2.672 147 S HA -0.002 4.466 4.470 -0.003 0.000 0.276 147 S C 0.556 175.154 174.600 -0.002 0.000 1.207 147 S CA 0.305 58.504 58.200 -0.003 0.000 1.002 147 S CB 0.488 63.686 63.200 -0.004 0.000 0.998 147 S HN -0.065 8.244 8.310 -0.002 0.000 0.542 148 G N 2.548 111.347 108.800 -0.002 0.000 2.738 148 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.262 148 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.262 148 G C -2.211 172.688 174.900 -0.002 0.000 1.032 148 G CA -0.719 44.379 45.100 -0.002 0.000 1.278 148 G HN 0.046 8.334 8.290 -0.003 0.000 0.537 149 P HA 0.106 4.525 4.420 -0.001 0.000 0.271 149 P C -0.804 176.496 177.300 -0.001 0.000 1.216 149 P CA -0.488 62.611 63.100 -0.001 0.000 0.776 149 P CB 1.032 32.731 31.700 -0.001 0.000 0.881 150 S N 1.528 117.227 115.700 -0.001 0.000 2.489 150 S HA 0.207 4.676 4.470 -0.001 0.000 0.291 150 S C -0.502 174.097 174.600 -0.001 0.000 1.151 150 S CA -0.559 57.640 58.200 -0.001 0.000 1.082 150 S CB 0.991 64.191 63.200 -0.001 0.000 1.019 150 S HN 0.011 8.320 8.310 -0.001 0.000 0.492 151 S N 3.332 119.031 115.700 -0.001 0.000 2.501 151 S HA 0.210 4.679 4.470 -0.001 0.000 0.301 151 S C -0.129 174.470 174.600 -0.001 0.000 1.096 151 S CA 0.278 58.478 58.200 -0.001 0.000 1.063 151 S CB 0.454 63.654 63.200 -0.001 0.000 1.042 151 S HN 0.401 8.710 8.310 -0.001 0.000 0.494 152 G N 0.000 108.800 108.800 -0.001 0.000 5.446 152 G HA2 0.000 nan 3.960 nan 0.000 0.244 152 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 152 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 152 G HN 0.000 8.290 8.290 -0.001 0.000 0.925