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 1whh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKSP SSPSLGSLQQ REGAKAEVGD QVLVAGQKQG IVRFYGKTDF DATA SEQUENCE APGYWYGIEL DQPTGKHDGS VFGVRYFTCA PRHGVFAPAS RIQRIGSGPS 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 0.918 116.619 115.700 0.001 0.000 3.098 2 S HA -0.139 4.331 4.470 0.001 0.000 0.854 2 S C -0.019 174.581 174.600 0.000 0.000 1.004 2 S CA 0.081 58.281 58.200 0.001 0.000 1.292 2 S CB 0.713 63.913 63.200 0.000 0.000 0.932 2 S HN -0.067 8.243 8.310 0.001 0.000 0.283 3 S N 3.098 118.799 115.700 0.001 0.000 2.354 3 S HA -0.071 4.399 4.470 0.000 0.000 0.219 3 S C 0.745 175.345 174.600 0.000 0.000 1.035 3 S CA 1.554 59.755 58.200 0.000 0.000 1.037 3 S CB 0.451 63.651 63.200 0.001 0.000 0.956 3 S HN 0.400 8.710 8.310 0.001 0.000 0.428 4 G N -1.169 107.631 108.800 0.000 0.000 2.896 4 G HA2 0.108 4.068 3.960 0.000 0.000 0.247 4 G HA3 0.108 4.068 3.960 0.000 0.000 0.247 4 G C -1.120 173.780 174.900 0.000 0.000 1.187 4 G CA 0.215 45.315 45.100 0.000 0.000 0.837 4 G HN -0.472 7.818 8.290 0.000 0.000 0.559 5 S N -0.553 115.147 115.700 0.000 0.000 2.370 5 S HA 0.010 4.480 4.470 0.000 0.000 0.214 5 S C 1.249 175.849 174.600 0.000 0.000 1.033 5 S CA 1.173 59.373 58.200 0.000 0.000 0.941 5 S CB 0.169 63.369 63.200 0.000 0.000 0.886 5 S HN 0.278 8.588 8.310 0.000 0.000 0.521 6 S N -1.212 114.488 115.700 0.000 0.000 2.517 6 S HA 0.443 4.913 4.470 0.001 0.000 0.228 6 S C 0.152 174.753 174.600 0.001 0.000 1.060 6 S CA 0.319 58.519 58.200 0.001 0.000 0.937 6 S CB 1.173 64.374 63.200 0.000 0.000 0.840 6 S HN 0.127 8.437 8.310 0.000 0.000 0.546 7 G N 0.912 109.712 108.800 0.001 0.000 2.341 7 G HA2 -0.084 3.876 3.960 0.001 0.000 0.293 7 G HA3 -0.084 3.876 3.960 0.001 0.000 0.293 7 G C -1.835 173.065 174.900 0.001 0.000 1.298 7 G CA -0.409 44.692 45.100 0.001 0.000 0.868 7 G HN -0.682 7.608 8.290 0.000 0.000 0.540 8 K N -1.240 119.160 120.400 0.001 0.000 3.017 8 K HA 0.194 4.515 4.320 0.000 0.000 0.178 8 K C -0.781 175.820 176.600 0.001 0.000 1.103 8 K CA -0.179 56.108 56.287 0.000 0.000 1.084 8 K CB 0.166 32.666 32.500 0.000 0.000 0.711 8 K HN -0.083 8.167 8.250 0.001 0.000 0.416 9 S N 1.553 117.253 115.700 0.001 0.000 2.585 9 S HA 0.400 4.871 4.470 0.001 0.000 0.277 9 S C -1.775 172.825 174.600 0.001 0.000 1.241 9 S CA -1.753 56.448 58.200 0.001 0.000 1.041 9 S CB 0.654 63.855 63.200 0.002 0.000 0.987 9 S HN -0.367 7.944 8.310 0.001 0.000 0.512 10 P HA 0.176 4.597 4.420 0.001 0.000 0.275 10 P C -0.888 176.413 177.300 0.002 0.000 1.228 10 P CA -0.148 62.953 63.100 0.002 0.000 0.786 10 P CB 1.196 32.897 31.700 0.002 0.000 0.927 11 S N 1.300 117.001 115.700 0.002 0.000 2.425 11 S HA -0.057 4.415 4.470 0.002 0.000 0.225 11 S C 0.060 174.661 174.600 0.002 0.000 1.024 11 S CA 1.429 59.630 58.200 0.002 0.000 0.951 11 S CB 0.107 63.308 63.200 0.002 0.000 0.796 11 S HN 0.377 8.688 8.310 0.002 0.000 0.498 12 S N -0.366 115.335 115.700 0.002 0.000 2.569 12 S HA 0.353 4.825 4.470 0.003 0.000 0.280 12 S C -2.431 172.171 174.600 0.003 0.000 1.111 12 S CA -2.393 55.809 58.200 0.003 0.000 0.887 12 S CB 1.483 64.684 63.200 0.003 0.000 1.095 12 S HN -0.789 7.523 8.310 0.002 0.000 0.476 13 P HA 0.111 4.533 4.420 0.004 0.000 0.264 13 P C -1.502 175.801 177.300 0.004 0.000 1.537 13 P CA 0.002 63.104 63.100 0.004 0.000 1.189 13 P CB -1.328 30.375 31.700 0.005 0.000 1.687 14 S N 3.250 118.952 115.700 0.004 0.000 2.536 14 S HA 0.249 4.722 4.470 0.005 0.000 0.298 14 S C -1.064 173.538 174.600 0.003 0.000 1.083 14 S CA -0.590 57.612 58.200 0.004 0.000 0.995 14 S CB 1.694 64.896 63.200 0.003 0.000 1.058 14 S HN -0.168 8.144 8.310 0.003 0.000 0.488 15 L N 2.107 123.332 121.223 0.003 0.000 2.251 15 L HA 0.382 4.723 4.340 0.001 0.000 0.244 15 L C 1.423 178.294 176.870 0.002 0.000 1.095 15 L CA -0.911 53.931 54.840 0.002 0.000 0.910 15 L CB 1.424 43.485 42.059 0.002 0.000 1.516 15 L HN -0.187 8.045 8.230 0.004 0.000 0.429 16 G N -0.349 108.451 108.800 -0.000 0.000 2.450 16 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.220 16 G HA3 -0.087 3.871 3.960 -0.003 0.000 0.220 16 G C -0.874 174.027 174.900 0.001 0.000 1.130 16 G CA 0.928 46.028 45.100 -0.001 0.000 0.760 16 G HN 0.070 8.360 8.290 -0.001 0.000 0.557 17 S N -2.579 113.123 115.700 0.003 0.000 2.388 17 S HA -0.015 4.460 4.470 0.008 0.000 0.279 17 S C -1.320 173.287 174.600 0.012 0.000 0.987 17 S CA -0.079 58.125 58.200 0.007 0.000 0.993 17 S CB 0.851 64.054 63.200 0.006 0.000 1.207 17 S HN -0.637 7.656 8.310 0.003 0.018 0.425 18 L N 1.751 122.983 121.223 0.016 0.000 3.449 18 L HA 0.236 4.593 4.340 0.027 0.000 0.347 18 L C -0.064 176.821 176.870 0.024 0.000 1.333 18 L CA 0.794 55.646 54.840 0.021 0.000 0.905 18 L CB 0.866 42.934 42.059 0.015 0.000 1.348 18 L HN 0.526 8.764 8.230 0.014 0.000 0.611 19 Q N -0.933 118.882 119.800 0.025 0.000 2.052 19 Q HA 0.143 4.501 4.340 0.029 0.000 0.250 19 Q C -1.000 175.016 176.000 0.027 0.000 0.851 19 Q CA 0.183 56.001 55.803 0.025 0.000 1.029 19 Q CB 1.212 29.960 28.738 0.017 0.000 1.274 19 Q HN -0.056 8.228 8.270 0.023 0.000 0.411 20 Q N -0.030 119.789 119.800 0.032 0.000 2.222 20 Q HA 0.261 4.615 4.340 0.023 0.000 0.211 20 Q C -0.389 175.635 176.000 0.039 0.000 1.013 20 Q CA -0.580 55.241 55.803 0.030 0.000 0.993 20 Q CB 1.102 29.856 28.738 0.026 0.000 1.151 20 Q HN -0.234 8.058 8.270 0.036 0.000 0.544 21 R N 0.761 121.280 120.500 0.032 0.000 2.215 21 R HA 0.068 4.438 4.340 0.050 0.000 0.337 21 R C -0.615 175.704 176.300 0.033 0.000 1.010 21 R CA -0.293 55.829 56.100 0.037 0.000 0.871 21 R CB -0.144 30.171 30.300 0.026 0.000 1.134 21 R HN 0.359 8.643 8.270 0.024 0.000 0.477 22 E N -1.041 119.189 120.200 0.050 0.000 2.637 22 E HA -0.371 3.961 4.350 -0.030 0.000 0.265 22 E C -0.370 176.218 176.600 -0.020 0.000 1.073 22 E CA 0.401 56.795 56.400 -0.010 0.000 0.778 22 E CB -0.815 28.869 29.700 -0.027 0.000 1.362 22 E HN 0.407 8.820 8.360 0.089 0.000 0.413 23 G N -1.049 107.764 108.800 0.021 0.000 2.569 23 G HA2 0.026 3.995 3.960 0.014 0.000 0.249 23 G HA3 0.026 4.006 3.960 0.033 0.000 0.249 23 G C -1.685 173.243 174.900 0.046 0.000 1.216 23 G CA -0.270 44.846 45.100 0.027 0.000 0.845 23 G HN -0.345 7.950 8.290 0.044 0.022 0.568 24 A N 0.694 123.531 122.820 0.028 0.000 2.583 24 A HA 0.202 4.573 4.320 0.085 0.000 0.292 24 A C -0.912 176.659 177.584 -0.022 0.000 1.045 24 A CA -0.166 51.887 52.037 0.027 0.000 0.672 24 A CB 2.265 21.231 19.000 -0.057 0.000 1.283 24 A HN -0.330 7.826 8.150 0.009 0.000 0.419 25 K N -0.689 119.687 120.400 -0.040 0.000 2.099 25 K HA 0.052 4.338 4.320 -0.057 0.000 0.203 25 K C -0.303 176.236 176.600 -0.102 0.000 1.047 25 K CA 1.312 57.553 56.287 -0.077 0.000 0.963 25 K CB 0.842 33.279 32.500 -0.106 0.000 0.759 25 K HN 0.573 8.815 8.250 -0.014 0.000 0.451 26 A N -3.742 118.996 122.820 -0.137 0.000 2.352 26 A HA 0.113 4.370 4.320 -0.105 0.000 0.299 26 A C -1.666 175.855 177.584 -0.106 0.000 1.160 26 A CA -0.904 51.059 52.037 -0.123 0.000 0.933 26 A CB 1.218 20.107 19.000 -0.186 0.000 1.387 26 A HN -0.265 7.790 8.150 -0.159 0.000 0.487 27 E N -3.620 116.529 120.200 -0.085 0.000 2.449 27 E HA 0.136 4.368 4.350 -0.196 0.000 0.278 27 E C -1.590 174.980 176.600 -0.049 0.000 0.992 27 E CA -1.175 55.165 56.400 -0.101 0.000 0.807 27 E CB 3.422 33.079 29.700 -0.072 0.000 1.350 27 E HN -0.121 8.197 8.360 -0.070 0.000 0.462 28 V N -0.534 119.358 119.914 -0.036 0.000 2.529 28 V HA -0.381 3.873 4.120 -0.003 -0.136 0.292 28 V C 1.291 177.378 176.094 -0.013 0.000 1.028 28 V CA 0.383 62.676 62.300 -0.011 0.000 1.074 28 V CB -0.800 31.023 31.823 -0.002 0.000 0.958 28 V HN 0.207 8.371 8.190 -0.043 0.000 0.481 29 G N 8.454 117.246 108.800 -0.014 0.000 2.141 29 G HA2 -0.368 3.586 3.960 -0.010 0.000 0.195 29 G HA3 -0.368 3.588 3.960 -0.007 0.000 0.195 29 G C -1.721 173.168 174.900 -0.019 0.000 1.012 29 G CA -0.317 44.775 45.100 -0.012 0.000 0.696 29 G HN 0.593 8.873 8.290 -0.018 0.000 0.508 30 D N -1.118 119.266 120.400 -0.026 0.000 2.732 30 D HA 0.190 4.814 4.640 -0.028 0.000 0.229 30 D C -1.586 174.690 176.300 -0.039 0.000 1.152 30 D CA -0.645 53.336 54.000 -0.033 0.000 0.854 30 D CB 3.440 44.216 40.800 -0.040 0.000 1.590 30 D HN -0.551 7.803 8.370 -0.027 0.000 0.468 31 Q N 1.659 121.436 119.800 -0.039 0.000 2.297 31 Q HA 0.110 4.558 4.340 -0.041 -0.132 0.267 31 Q C -0.244 175.722 176.000 -0.056 0.000 1.006 31 Q CA 1.466 57.243 55.803 -0.042 0.000 0.896 31 Q CB 0.619 29.336 28.738 -0.035 0.000 1.186 31 Q HN 0.403 8.652 8.270 -0.035 0.000 0.392 32 V N -0.549 119.327 119.914 -0.064 0.000 3.156 32 V HA 0.972 5.138 4.120 -0.088 -0.100 0.311 32 V C -2.334 173.717 176.094 -0.072 0.000 1.208 32 V CA -3.551 58.699 62.300 -0.084 0.000 1.063 32 V CB 3.682 35.435 31.823 -0.118 0.000 1.098 32 V HN 1.189 9.234 8.190 -0.057 0.112 0.452 33 L N 0.341 121.515 121.223 -0.081 0.000 2.457 33 L HA 0.521 4.991 4.340 -0.052 -0.161 0.266 33 L C -1.050 175.784 176.870 -0.060 0.000 0.979 33 L CA -0.818 53.986 54.840 -0.061 0.000 0.857 33 L CB 3.203 45.230 42.059 -0.053 0.000 1.213 33 L HN 0.264 8.404 8.230 -0.103 0.028 0.418 34 V N 8.172 128.061 119.914 -0.041 0.000 2.470 34 V HA -0.195 3.907 4.120 -0.030 0.000 0.276 34 V C -0.528 175.561 176.094 -0.008 0.000 1.040 34 V CA 0.901 63.190 62.300 -0.019 0.000 1.008 34 V CB -0.207 31.622 31.823 0.011 0.000 0.990 34 V HN 0.961 9.128 8.190 -0.038 0.000 0.477 35 A N 6.584 129.401 122.820 -0.007 0.000 2.826 35 A HA -0.378 4.001 4.320 -0.001 -0.060 0.274 35 A C 0.441 178.018 177.584 -0.011 0.000 1.443 35 A CA 0.422 52.459 52.037 0.000 0.000 0.833 35 A CB -1.659 17.352 19.000 0.019 0.000 1.023 35 A HN 0.658 8.800 8.150 -0.014 0.000 0.600 36 G N -4.006 104.780 108.800 -0.024 0.000 2.305 36 G HA2 -0.402 3.538 3.960 -0.033 0.000 0.287 36 G HA3 -0.402 3.544 3.960 -0.023 0.000 0.287 36 G C -0.467 174.421 174.900 -0.020 0.000 1.036 36 G CA 0.859 45.944 45.100 -0.025 0.000 0.887 36 G HN -0.213 8.024 8.290 -0.032 0.034 0.505 37 Q N -2.306 117.483 119.800 -0.019 0.000 1.958 37 Q HA 0.016 4.345 4.340 -0.018 0.000 0.154 37 Q C -0.327 175.659 176.000 -0.023 0.000 0.549 37 Q CA 0.152 55.944 55.803 -0.018 0.000 0.824 37 Q CB 2.175 30.906 28.738 -0.011 0.000 1.031 37 Q HN -0.315 7.928 8.270 -0.021 0.014 0.312 38 K N 2.581 122.968 120.400 -0.022 0.000 2.382 38 K HA -0.167 4.132 4.320 -0.035 0.000 0.286 38 K C -1.134 175.445 176.600 -0.036 0.000 1.062 38 K CA 0.304 56.573 56.287 -0.030 0.000 1.000 38 K CB -0.025 32.458 32.500 -0.028 0.000 0.954 38 K HN -0.466 7.775 8.250 -0.015 0.000 0.470 39 Q N 5.666 125.442 119.800 -0.040 0.000 2.274 39 Q HA 0.241 4.711 4.340 -0.042 -0.155 0.256 39 Q C -0.388 175.585 176.000 -0.045 0.000 0.927 39 Q CA -0.453 55.325 55.803 -0.041 0.000 0.939 39 Q CB 2.118 30.835 28.738 -0.036 0.000 1.201 39 Q HN 0.401 8.648 8.270 -0.040 0.000 0.426 40 G N 2.980 111.752 108.800 -0.046 0.000 2.721 40 G HA2 0.724 4.659 3.960 -0.041 0.000 0.296 40 G HA3 0.724 4.652 3.960 -0.052 0.000 0.296 40 G C -3.265 171.606 174.900 -0.048 0.000 1.383 40 G CA -0.561 44.511 45.100 -0.047 0.000 0.788 40 G HN 0.189 8.450 8.290 -0.049 0.000 0.500 41 I N -1.540 118.999 120.570 -0.051 0.000 2.466 41 I HA 0.568 4.893 4.170 -0.048 -0.184 0.289 41 I C -0.267 175.805 176.117 -0.075 0.000 1.026 41 I CA -1.012 60.257 61.300 -0.051 0.000 1.078 41 I CB 3.590 41.569 38.000 -0.035 0.000 1.249 41 I HN -0.479 7.699 8.210 -0.053 0.000 0.429 42 V N 7.933 127.817 119.914 -0.050 0.000 2.509 42 V HA -0.225 3.857 4.120 -0.063 0.000 0.297 42 V C -0.341 175.705 176.094 -0.081 0.000 1.014 42 V CA 2.591 64.870 62.300 -0.036 0.000 1.127 42 V CB -0.586 31.279 31.823 0.069 0.000 0.925 42 V HN 0.106 8.274 8.190 -0.037 0.000 0.480 43 R N 6.575 126.954 120.500 -0.202 0.000 2.257 43 R HA 0.168 4.470 4.340 -0.064 0.000 0.195 43 R C -0.689 175.618 176.300 0.012 0.000 0.921 43 R CA 0.280 56.278 56.100 -0.170 0.000 1.069 43 R CB 1.707 31.783 30.300 -0.373 0.000 1.115 43 R HN -0.150 7.921 8.270 -0.332 0.000 0.571 44 F N -0.737 119.117 119.950 -0.159 0.000 2.617 44 F HA 0.104 4.729 4.527 0.163 0.000 0.325 44 F C -2.982 172.975 175.800 0.262 0.000 1.179 44 F CA -0.645 57.440 58.000 0.142 0.000 0.965 44 F CB 2.876 42.116 39.000 0.401 0.000 1.232 44 F HN -1.000 7.227 8.300 -0.121 0.000 0.461 45 Y N 9.631 129.719 120.300 -0.353 0.000 2.345 45 Y HA 0.849 5.488 4.550 -0.133 -0.168 0.331 45 Y C -1.290 174.396 175.900 -0.357 0.000 0.959 45 Y CA -2.332 55.580 58.100 -0.314 0.000 1.204 45 Y CB 1.044 39.254 38.460 -0.417 0.000 1.135 45 Y HN 0.185 8.242 8.280 -0.371 0.000 0.477 46 G N 6.262 114.891 108.800 -0.284 0.000 2.387 46 G HA2 -0.026 3.846 3.960 -0.148 0.000 0.294 46 G HA3 -0.026 3.930 3.960 -0.008 0.000 0.294 46 G C -2.675 172.372 174.900 0.245 0.000 1.509 46 G CA -0.083 44.990 45.100 -0.044 0.000 0.806 46 G HN 0.036 8.366 8.290 0.067 0.000 0.546 47 K N 0.965 121.426 120.400 0.101 0.000 2.401 47 K HA 0.110 4.525 4.320 -0.058 -0.129 0.278 47 K C 0.453 177.035 176.600 -0.030 0.000 1.018 47 K CA 1.056 57.273 56.287 -0.116 0.000 0.981 47 K CB 0.454 32.715 32.500 -0.398 0.000 0.933 47 K HN 0.173 8.490 8.250 0.111 0.000 0.477 48 T N 0.669 115.087 114.554 -0.228 0.000 2.880 48 T HA 0.289 4.661 4.350 0.036 0.000 0.279 48 T C -0.220 174.275 174.700 -0.342 0.000 0.990 48 T CA -1.856 60.007 62.100 -0.394 0.000 0.938 48 T CB 1.843 69.917 68.868 -1.324 0.000 1.206 48 T HN 0.311 8.430 8.240 -0.202 0.000 0.573 49 D N -0.757 119.480 120.400 -0.271 0.000 2.431 49 D HA 0.079 4.623 4.640 -0.160 0.000 0.227 49 D C 1.408 177.596 176.300 -0.188 0.000 1.030 49 D CA 1.428 55.330 54.000 -0.162 0.000 0.897 49 D CB 1.224 42.002 40.800 -0.037 0.000 1.058 49 D HN -0.244 8.039 8.370 -0.145 0.000 0.500 50 F N -1.355 118.534 119.950 -0.102 0.000 2.206 50 F HA 0.083 4.502 4.527 -0.180 0.000 0.298 50 F C -0.211 175.500 175.800 -0.149 0.000 1.090 50 F CA 0.341 58.259 58.000 -0.137 0.000 1.323 50 F CB 0.141 39.138 39.000 -0.004 0.000 1.028 50 F HN -0.223 7.921 8.300 -0.259 0.000 0.492 51 A N -0.702 121.598 122.820 -0.867 0.000 2.435 51 A HA 0.496 4.779 4.320 -0.061 0.000 0.304 51 A C -2.996 174.471 177.584 -0.195 0.000 1.064 51 A CA -2.683 49.143 52.037 -0.352 0.000 0.727 51 A CB 0.886 19.770 19.000 -0.193 0.000 1.284 51 A HN -0.681 6.347 8.150 -1.871 0.000 0.415 52 P HA 0.068 4.450 4.420 -0.063 0.000 0.293 52 P C 0.550 177.922 177.300 0.120 0.000 1.298 52 P CA -0.028 63.089 63.100 0.027 0.000 0.757 52 P CB 1.033 32.744 31.700 0.018 0.000 1.262 53 G N -2.261 106.513 108.800 -0.043 0.000 2.633 53 G HA2 -0.387 3.470 3.960 -0.172 0.000 0.263 53 G HA3 -0.387 3.526 3.960 -0.078 0.000 0.263 53 G C -1.843 172.947 174.900 -0.183 0.000 1.310 53 G CA 0.149 45.179 45.100 -0.117 0.000 0.914 53 G HN 0.215 8.455 8.290 -0.083 0.000 0.569 54 Y N 0.323 120.569 120.300 -0.089 0.000 2.496 54 Y HA 0.031 4.575 4.550 -0.008 0.000 0.331 54 Y C -1.074 174.749 175.900 -0.128 0.000 1.140 54 Y CA -0.031 58.027 58.100 -0.070 0.000 1.166 54 Y CB 2.770 41.153 38.460 -0.129 0.000 1.249 54 Y HN -0.048 8.231 8.280 -0.001 0.000 0.479 55 W N -3.470 117.985 121.300 0.259 0.000 3.083 55 W HA 0.215 5.233 4.660 0.595 0.000 0.333 55 W C -2.171 174.687 176.519 0.565 0.000 1.217 55 W CA -0.776 56.833 57.345 0.439 0.000 1.170 55 W CB 4.171 33.763 29.460 0.221 0.000 1.437 55 W HN -0.087 8.358 8.180 0.443 0.000 0.557 56 Y N -1.484 119.351 120.300 0.892 0.000 2.328 56 Y HA 0.365 5.438 4.550 0.676 -0.117 0.333 56 Y C 1.061 177.140 175.900 0.297 0.000 0.958 56 Y CA -1.348 57.106 58.100 0.591 0.000 1.167 56 Y CB 0.884 39.493 38.460 0.248 0.000 1.151 56 Y HN 0.130 9.177 8.280 1.278 0.000 0.470 57 G N 4.727 113.597 108.800 0.117 0.000 3.213 57 G HA2 0.068 2.899 3.960 -1.881 0.000 0.263 57 G HA3 0.068 3.576 3.960 -0.753 0.000 0.263 57 G C -1.165 173.225 174.900 -0.850 0.000 0.829 57 G CA -0.413 44.126 45.100 -0.935 0.000 1.983 57 G HN 1.269 9.749 8.290 0.504 0.112 0.616 58 I N 2.943 123.293 120.570 -0.367 0.000 2.634 58 I HA -0.140 4.041 4.170 -0.280 -0.179 0.284 58 I C -1.129 174.857 176.117 -0.219 0.000 1.124 58 I CA 0.930 62.079 61.300 -0.251 0.000 1.417 58 I CB 1.006 38.956 38.000 -0.084 0.000 1.396 58 I HN -0.182 7.851 8.210 -0.193 0.061 0.571 59 E N 4.969 125.079 120.200 -0.151 0.000 2.204 59 E HA 0.276 4.802 4.350 0.100 -0.115 0.276 59 E C -1.246 175.357 176.600 0.004 0.000 0.974 59 E CA -1.864 54.547 56.400 0.019 0.000 0.815 59 E CB 2.864 32.621 29.700 0.096 0.000 1.119 59 E HN -0.281 7.980 8.360 -0.165 0.000 0.393 60 L N 2.665 123.880 121.223 -0.013 0.000 2.416 60 L HA 0.199 4.480 4.340 -0.097 0.000 0.263 60 L C 0.295 177.064 176.870 -0.169 0.000 1.065 60 L CA -0.668 54.084 54.840 -0.146 0.000 0.798 60 L CB 1.497 43.392 42.059 -0.272 0.000 1.267 60 L HN 0.127 8.252 8.230 0.043 0.131 0.467 61 D N -1.512 118.770 120.400 -0.197 0.000 2.324 61 D HA -0.033 4.642 4.640 0.058 0.000 0.212 61 D C -0.694 175.511 176.300 -0.159 0.000 0.984 61 D CA 0.977 54.927 54.000 -0.083 0.000 0.885 61 D CB 0.900 41.680 40.800 -0.034 0.000 0.996 61 D HN 0.355 8.614 8.370 -0.185 0.000 0.505 62 Q N -1.476 118.121 119.800 -0.337 0.000 2.345 62 Q HA 0.473 4.773 4.340 -0.067 0.000 0.268 62 Q C -2.491 173.266 176.000 -0.405 0.000 1.054 62 Q CA -3.484 52.177 55.803 -0.238 0.000 0.835 62 Q CB 0.987 29.662 28.738 -0.106 0.000 1.339 62 Q HN -0.229 7.845 8.270 -0.327 0.000 0.447 63 P HA -0.030 4.699 4.420 0.168 -0.209 0.257 63 P C -1.067 176.205 177.300 -0.047 0.000 1.359 63 P CA 0.668 63.789 63.100 0.035 0.000 1.239 63 P CB -0.513 31.259 31.700 0.120 0.000 1.549 64 T N 0.023 114.510 114.554 -0.112 0.000 4.041 64 T HA 0.189 4.512 4.350 -0.044 0.000 0.316 64 T C -0.504 174.148 174.700 -0.080 0.000 0.919 64 T CA -1.300 60.752 62.100 -0.078 0.000 0.994 64 T CB 0.457 69.276 68.868 -0.082 0.000 1.154 64 T HN 0.046 8.157 8.240 -0.200 0.009 0.475 65 G N -0.003 108.748 108.800 -0.081 0.000 2.557 65 G HA2 0.145 4.051 3.960 -0.090 0.000 0.292 65 G HA3 0.145 4.032 3.960 -0.122 0.000 0.292 65 G C -0.295 174.558 174.900 -0.078 0.000 1.237 65 G CA -1.289 43.754 45.100 -0.096 0.000 0.978 65 G HN -0.308 7.829 8.290 -0.059 0.117 0.498 66 K N -1.206 119.139 120.400 -0.090 0.000 2.167 66 K HA -0.082 4.238 4.320 0.001 0.000 0.203 66 K C 0.074 176.692 176.600 0.029 0.000 1.052 66 K CA 1.610 57.898 56.287 0.002 0.000 0.956 66 K CB 0.877 33.447 32.500 0.118 0.000 0.735 66 K HN 0.274 8.442 8.250 -0.137 0.000 0.451 67 H N -6.146 112.889 119.070 -0.058 0.000 2.947 67 H HA 0.377 4.865 4.556 -0.113 0.000 0.290 67 H C -2.088 173.205 175.328 -0.059 0.000 1.430 67 H CA -1.831 54.160 56.048 -0.095 0.000 1.189 67 H CB 2.243 31.917 29.762 -0.147 0.000 1.875 67 H HN -0.649 7.338 8.280 -0.488 0.000 0.568 68 D N -1.379 119.038 120.400 0.028 0.000 3.058 68 D HA 0.190 4.851 4.640 -0.064 -0.059 0.272 68 D C 0.092 176.356 176.300 -0.060 0.000 1.350 68 D CA -1.740 52.237 54.000 -0.039 0.000 0.863 68 D CB -1.017 39.762 40.800 -0.036 0.000 1.064 68 D HN 0.202 8.623 8.370 0.086 0.000 0.488 69 G N -0.762 107.998 108.800 -0.066 0.000 2.579 69 G HA2 -0.437 2.983 3.960 -0.899 0.000 0.222 69 G HA3 -0.437 3.299 3.960 -0.373 0.000 0.222 69 G C -0.776 174.094 174.900 -0.051 0.000 1.201 69 G CA 0.519 45.419 45.100 -0.333 0.000 0.710 69 G HN -0.434 7.724 8.290 -0.096 0.075 0.516 70 S N 2.671 118.378 115.700 0.012 0.000 2.508 70 S HA 0.404 4.971 4.470 -0.056 -0.130 0.284 70 S C -0.592 173.929 174.600 -0.132 0.000 1.192 70 S CA -0.743 57.424 58.200 -0.055 0.000 1.070 70 S CB 1.969 65.107 63.200 -0.105 0.000 1.004 70 S HN -0.792 7.614 8.310 -0.002 -0.097 0.493 71 V N 4.483 124.304 119.914 -0.156 0.000 2.334 71 V HA 0.157 3.907 4.120 -0.616 0.000 0.281 71 V C -0.304 175.715 176.094 -0.126 0.000 1.016 71 V CA -0.357 61.713 62.300 -0.384 0.000 0.832 71 V CB 0.767 32.290 31.823 -0.499 0.000 0.999 71 V HN 0.811 8.897 8.190 -0.004 0.101 0.439 72 F N 7.659 127.526 119.950 -0.138 0.000 3.074 72 F HA -0.453 4.025 4.527 -0.081 0.000 0.289 72 F C 0.445 176.202 175.800 -0.072 0.000 0.863 72 F CA 0.497 58.445 58.000 -0.088 0.000 1.121 72 F CB -2.000 36.961 39.000 -0.065 0.000 1.169 72 F HN 0.839 8.774 8.300 -0.607 0.000 0.570 73 G N -3.870 104.941 108.800 0.019 0.000 2.317 73 G HA2 -0.458 3.478 3.960 -0.041 0.000 0.227 73 G HA3 -0.458 3.505 3.960 0.004 0.000 0.227 73 G C -0.292 174.557 174.900 -0.085 0.000 1.042 73 G CA -0.119 44.968 45.100 -0.022 0.000 0.623 73 G HN 0.076 8.313 8.290 -0.052 0.022 0.509 74 V N 4.773 124.630 119.914 -0.094 0.000 2.439 74 V HA -0.126 3.834 4.120 -0.267 0.000 0.271 74 V C -1.152 174.631 176.094 -0.519 0.000 1.040 74 V CA 0.564 62.695 62.300 -0.282 0.000 1.002 74 V CB 0.113 31.791 31.823 -0.242 0.000 1.000 74 V HN -0.414 7.611 8.190 0.006 0.168 0.477 75 R N 6.998 127.177 120.500 -0.536 0.000 2.486 75 R HA 0.114 4.244 4.340 -0.350 0.000 0.286 75 R C -0.915 174.912 176.300 -0.789 0.000 0.999 75 R CA -0.166 55.639 56.100 -0.491 0.000 0.993 75 R CB 1.697 31.842 30.300 -0.259 0.000 1.084 75 R HN 0.358 8.380 8.270 -0.414 0.000 0.487 76 Y N 1.637 121.770 120.300 -0.279 0.000 2.784 76 Y HA 0.096 4.161 4.550 -0.809 0.000 0.267 76 Y C -0.971 174.776 175.900 -0.254 0.000 1.117 76 Y CA 0.546 58.294 58.100 -0.587 0.000 1.231 76 Y CB 2.543 40.717 38.460 -0.477 0.000 1.441 76 Y HN 0.063 8.241 8.280 -0.169 0.000 0.469 77 F N -5.789 114.204 119.950 0.072 0.000 2.662 77 F HA 0.415 5.024 4.527 0.137 0.000 0.312 77 F C -2.068 173.791 175.800 0.099 0.000 1.113 77 F CA -1.693 56.387 58.000 0.132 0.000 0.951 77 F CB 1.480 40.610 39.000 0.217 0.000 1.344 77 F HN -0.884 7.223 8.300 -0.322 0.000 0.462 78 T N -1.051 113.640 114.554 0.227 0.000 2.744 78 T HA 0.297 4.630 4.350 -0.028 0.000 0.291 78 T C -0.651 174.149 174.700 0.167 0.000 0.957 78 T CA -0.806 61.350 62.100 0.092 0.000 1.002 78 T CB -0.199 68.719 68.868 0.084 0.000 0.919 78 T HN -0.050 8.396 8.240 0.343 0.000 0.468 79 C N 3.608 122.936 119.300 0.047 0.000 3.323 79 C HA 0.483 5.111 4.460 0.099 -0.108 0.324 79 C C -1.049 173.895 174.990 -0.077 0.000 1.428 79 C CA -3.269 55.793 59.018 0.072 0.000 1.368 79 C CB 3.405 31.287 27.740 0.237 0.000 1.731 79 C HN -0.214 7.984 8.230 -0.053 0.000 0.455 80 A N -0.295 122.384 122.820 -0.234 0.000 2.346 80 A HA 0.174 4.339 4.320 -0.259 0.000 0.252 80 A C -2.454 174.956 177.584 -0.289 0.000 1.089 80 A CA -1.306 50.473 52.037 -0.430 0.000 0.797 80 A CB -0.714 17.713 19.000 -0.956 0.000 1.047 80 A HN 0.325 8.336 8.150 -0.232 0.000 0.494 81 P HA -0.163 4.230 4.420 -0.046 0.000 0.258 81 P C -1.088 176.255 177.300 0.073 0.000 1.187 81 P CA 0.954 64.025 63.100 -0.048 0.000 0.767 81 P CB 0.055 31.733 31.700 -0.037 0.000 0.770 82 R N -2.492 118.040 120.500 0.054 0.000 3.144 82 R HA -0.382 4.142 4.340 -0.016 -0.193 0.255 82 R C -0.392 176.014 176.300 0.177 0.000 0.949 82 R CA 1.567 57.705 56.100 0.064 0.000 0.649 82 R CB -2.783 27.546 30.300 0.048 0.000 1.229 82 R HN 0.543 8.813 8.270 -0.000 0.000 0.440 83 H N -2.554 116.457 119.070 -0.099 0.000 2.312 83 H HA 0.235 4.761 4.556 -0.049 0.000 0.215 83 H C 0.809 176.094 175.328 -0.072 0.000 0.870 83 H CA 0.093 56.107 56.048 -0.057 0.000 0.982 83 H CB 3.941 33.699 29.762 -0.006 0.000 1.330 83 H HN -0.468 7.853 8.280 0.068 0.000 0.399 84 G N -0.122 108.691 108.800 0.022 0.000 2.432 84 G HA2 0.004 4.310 3.960 0.261 0.000 0.239 84 G HA3 0.004 3.997 3.960 0.056 0.000 0.239 84 G C -1.758 172.950 174.900 -0.321 0.000 1.291 84 G CA 0.916 46.033 45.100 0.028 0.000 0.863 84 G HN -0.267 8.023 8.290 0.001 0.000 0.560 85 V N -1.941 117.894 119.914 -0.132 0.000 2.612 85 V HA 0.445 4.542 4.120 -0.039 0.000 0.301 85 V C -2.506 173.643 176.094 0.090 0.000 1.059 85 V CA -1.854 60.428 62.300 -0.031 0.000 0.886 85 V CB 1.854 33.678 31.823 0.001 0.000 1.007 85 V HN 0.847 8.892 8.190 -0.064 0.107 0.426 86 F N 7.805 128.014 119.950 0.432 0.000 2.385 86 F HA 0.447 5.589 4.527 0.564 -0.276 0.360 86 F C -0.869 175.347 175.800 0.693 0.000 1.122 86 F CA -1.271 57.062 58.000 0.556 0.000 1.090 86 F CB 0.909 40.192 39.000 0.472 0.000 1.150 86 F HN -0.075 8.569 8.300 0.572 0.000 0.472 87 A N 6.260 129.592 122.820 0.854 0.000 2.475 87 A HA 0.494 5.294 4.320 0.800 0.000 0.301 87 A C -3.241 174.535 177.584 0.321 0.000 1.059 87 A CA -3.032 49.364 52.037 0.600 0.000 0.710 87 A CB 1.811 20.992 19.000 0.302 0.000 1.288 87 A HN -0.061 8.548 8.150 0.764 0.000 0.408 88 P HA -0.036 4.137 4.420 -0.412 0.000 0.265 88 P C 0.536 177.773 177.300 -0.106 0.000 1.193 88 P CA -0.205 62.741 63.100 -0.257 0.000 0.765 88 P CB 0.285 31.797 31.700 -0.315 0.000 0.823 89 A N 6.452 129.241 122.820 -0.052 0.000 1.884 89 A HA -0.371 3.493 4.320 -0.760 0.000 0.219 89 A C 1.791 179.255 177.584 -0.200 0.000 1.197 89 A CA 3.306 55.170 52.037 -0.288 0.000 0.637 89 A CB -0.569 18.414 19.000 -0.029 0.000 0.827 89 A HN 0.670 8.901 8.150 0.134 0.000 0.450 90 S N -3.102 112.536 115.700 -0.103 0.000 2.440 90 S HA -0.313 4.109 4.470 -0.079 0.000 0.238 90 S C 0.907 175.460 174.600 -0.079 0.000 1.010 90 S CA 2.572 60.725 58.200 -0.079 0.000 0.972 90 S CB -0.475 62.694 63.200 -0.051 0.000 0.774 90 S HN 0.050 8.317 8.310 -0.071 0.000 0.501 91 R N -1.164 119.286 120.500 -0.084 0.000 2.246 91 R HA 0.049 4.367 4.340 -0.036 0.000 0.199 91 R C -1.110 175.148 176.300 -0.070 0.000 0.984 91 R CA 0.548 56.617 56.100 -0.051 0.000 1.015 91 R CB 1.178 31.471 30.300 -0.010 0.000 0.930 91 R HN -0.191 7.821 8.270 -0.101 0.198 0.475 92 I N -2.412 118.074 120.570 -0.141 0.000 2.676 92 I HA 0.322 4.585 4.170 -0.115 -0.162 0.309 92 I C -1.086 174.924 176.117 -0.177 0.000 0.990 92 I CA -0.920 60.274 61.300 -0.177 0.000 1.168 92 I CB 2.140 39.952 38.000 -0.312 0.000 1.343 92 I HN -0.124 7.767 8.210 -0.180 0.211 0.482 93 Q N 0.231 119.943 119.800 -0.147 0.000 2.496 93 Q HA 0.292 4.555 4.340 -0.128 0.000 0.286 93 Q C -1.432 174.494 176.000 -0.122 0.000 1.103 93 Q CA -1.363 54.367 55.803 -0.121 0.000 0.813 93 Q CB 4.539 33.228 28.738 -0.081 0.000 1.444 93 Q HN 0.309 8.387 8.270 -0.132 0.113 0.443 94 R N 0.893 121.333 120.500 -0.101 0.000 2.604 94 R HA 0.212 4.494 4.340 -0.097 0.000 0.287 94 R C -0.322 175.940 176.300 -0.064 0.000 0.970 94 R CA -0.206 55.842 56.100 -0.088 0.000 0.946 94 R CB 1.257 31.507 30.300 -0.084 0.000 1.127 94 R HN 0.424 8.640 8.270 -0.090 0.000 0.473 95 I N 1.016 121.552 120.570 -0.056 0.000 3.971 95 I HA 0.181 4.326 4.170 -0.041 0.000 0.303 95 I C 0.406 176.501 176.117 -0.037 0.000 1.233 95 I CA 0.130 61.404 61.300 -0.043 0.000 1.346 95 I CB 1.214 39.190 38.000 -0.040 0.000 1.273 95 I HN 0.388 8.562 8.210 -0.060 0.000 0.448 96 G N -0.107 108.670 108.800 -0.038 0.000 2.400 96 G HA2 0.302 4.245 3.960 -0.028 0.000 0.333 96 G HA3 0.302 4.244 3.960 -0.030 0.000 0.333 96 G C -1.632 173.249 174.900 -0.033 0.000 1.143 96 G CA -0.716 44.365 45.100 -0.032 0.000 0.914 96 G HN -0.756 7.507 8.290 -0.044 0.000 0.480 97 S N -0.145 115.538 115.700 -0.027 0.000 2.740 97 S HA 0.136 4.588 4.470 -0.030 0.000 0.244 97 S C -0.433 174.154 174.600 -0.022 0.000 1.101 97 S CA -0.811 57.373 58.200 -0.027 0.000 1.123 97 S CB -0.760 62.424 63.200 -0.026 0.000 1.012 97 S HN 0.205 8.501 8.310 -0.024 0.000 0.491 98 G N 2.059 110.846 108.800 -0.020 0.000 2.312 98 G HA2 0.100 4.050 3.960 -0.016 0.000 0.279 98 G HA3 0.100 4.051 3.960 -0.015 0.000 0.279 98 G C -2.122 172.769 174.900 -0.015 0.000 2.698 98 G CA 0.306 45.397 45.100 -0.016 0.000 0.764 98 G HN -0.452 7.825 8.290 -0.022 0.000 0.465 99 P HA 0.014 4.427 4.420 -0.012 0.000 0.221 99 P C -0.668 176.627 177.300 -0.009 0.000 1.150 99 P CA 0.235 63.328 63.100 -0.012 0.000 0.800 99 P CB 0.747 32.440 31.700 -0.011 0.000 0.787 100 S N -0.839 114.856 115.700 -0.008 0.000 2.158 100 S HA 0.211 4.678 4.470 -0.006 0.000 0.160 100 S C -0.833 173.763 174.600 -0.007 0.000 1.693 100 S CA -0.267 57.929 58.200 -0.006 0.000 1.251 100 S CB 0.331 63.528 63.200 -0.005 0.000 1.153 100 S HN -0.286 7.990 8.310 -0.009 0.028 0.439 101 S N 1.952 117.648 115.700 -0.007 0.000 2.685 101 S HA 0.474 4.940 4.470 -0.007 0.000 0.282 101 S C -1.053 173.543 174.600 -0.007 0.000 1.159 101 S CA -0.053 58.142 58.200 -0.007 0.000 0.833 101 S CB 1.434 64.629 63.200 -0.009 0.000 1.151 101 S HN -0.028 8.277 8.310 -0.007 0.000 0.485 102 G N 0.000 108.796 108.800 -0.007 0.000 5.446 102 G HA2 0.000 nan 3.960 nan 0.000 0.244 102 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 102 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 102 G HN 0.000 8.286 8.290 -0.007 0.000 0.925