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 3gwk_1_C DATA FIRST_RESID 0 DATA SEQUENCE GAMSQIKLTP EELRSSAQKY TAGSQQVTEV LNLLTQEQAV IDENWDGSTF DATA SEQUENCE DSFEAQFNEL SPKITEFAQL LEDINQQLLK VADIIEQTDA DIASQISG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 0 G C 0.000 174.897 174.900 -0.005 0.000 0.946 0 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 1 A N 0.369 123.185 122.820 -0.007 0.000 1.948 1 A HA -0.269 4.046 4.320 -0.008 0.000 0.220 1 A C 1.997 179.577 177.584 -0.007 0.000 1.177 1 A CA 3.020 55.052 52.037 -0.008 0.000 0.636 1 A CB 0.001 18.995 19.000 -0.010 0.000 0.815 1 A HN 0.286 8.431 8.150 -0.007 0.000 0.449 2 M N -5.080 114.517 119.600 -0.006 0.000 2.213 2 M HA -0.238 4.239 4.480 -0.005 0.000 0.263 2 M C 1.553 177.851 176.300 -0.004 0.000 1.062 2 M CA 1.983 57.280 55.300 -0.005 0.000 1.105 2 M CB -1.239 31.359 32.600 -0.004 0.000 1.385 2 M HN -0.070 8.217 8.290 -0.006 0.000 0.417 3 S N -2.536 113.162 115.700 -0.003 0.000 2.406 3 S HA -0.183 4.286 4.470 -0.002 0.000 0.224 3 S C 1.489 176.087 174.600 -0.002 0.000 1.030 3 S CA 1.355 59.553 58.200 -0.003 0.000 0.958 3 S CB 0.522 63.720 63.200 -0.002 0.000 0.811 3 S HN -0.542 7.748 8.310 -0.004 0.018 0.489 4 Q N -1.170 118.628 119.800 -0.003 0.000 2.269 4 Q HA -0.093 4.246 4.340 -0.002 0.000 0.201 4 Q C 0.285 176.283 176.000 -0.003 0.000 0.946 4 Q CA 1.584 57.386 55.803 -0.003 0.000 0.877 4 Q CB 1.257 29.992 28.738 -0.004 0.000 0.963 4 Q HN -0.665 7.511 8.270 -0.004 0.092 0.472 5 I N -0.592 119.976 120.570 -0.004 0.000 2.325 5 I HA -0.094 4.073 4.170 -0.004 0.000 0.291 5 I C -0.758 175.358 176.117 -0.002 0.000 1.019 5 I CA 0.193 61.491 61.300 -0.004 0.000 1.302 5 I CB 0.225 38.221 38.000 -0.007 0.000 1.401 5 I HN -0.548 7.659 8.210 -0.004 0.000 0.485 6 K N 6.920 127.320 120.400 0.000 0.000 2.334 6 K HA -0.054 4.266 4.320 0.001 0.000 0.195 6 K C 0.227 176.829 176.600 0.003 0.000 1.045 6 K CA -0.063 56.225 56.287 0.002 0.000 1.004 6 K CB 0.639 33.141 32.500 0.003 0.000 0.837 6 K HN 0.134 8.385 8.250 0.001 0.000 0.510 7 L N 0.201 121.427 121.223 0.004 0.000 2.410 7 L HA -0.042 4.481 4.340 0.007 -0.179 0.273 7 L C 0.924 177.796 176.870 0.003 0.000 1.152 7 L CA -0.084 54.759 54.840 0.006 0.000 0.855 7 L CB 0.337 42.401 42.059 0.008 0.000 1.129 7 L HN -0.673 7.559 8.230 0.003 0.000 0.463 8 T N 1.287 115.843 114.554 0.004 0.000 2.802 8 T HA 0.217 4.568 4.350 0.001 0.000 0.305 8 T C -0.358 174.343 174.700 0.002 0.000 1.053 8 T CA -2.198 59.904 62.100 0.002 0.000 1.058 8 T CB 0.304 69.174 68.868 0.003 0.000 0.988 8 T HN 0.041 8.559 8.240 0.005 -0.274 0.539 9 P HA -0.304 4.115 4.420 -0.002 0.000 0.216 9 P C 1.716 179.017 177.300 0.002 0.000 1.153 9 P CA 3.338 66.437 63.100 -0.000 0.000 0.858 9 P CB -0.096 31.604 31.700 -0.002 0.000 0.789 10 E N -2.937 117.265 120.200 0.004 0.000 2.072 10 E HA -0.261 4.092 4.350 0.006 0.000 0.191 10 E C 2.669 179.275 176.600 0.010 0.000 0.985 10 E CA 3.536 59.939 56.400 0.006 0.000 0.801 10 E CB -0.776 28.927 29.700 0.005 0.000 0.750 10 E HN 0.504 8.860 8.360 0.003 0.006 0.452 11 E N 0.401 120.607 120.200 0.010 0.000 2.072 11 E HA -0.294 4.065 4.350 0.017 0.000 0.191 11 E C 2.632 179.244 176.600 0.021 0.000 0.985 11 E CA 2.843 59.252 56.400 0.015 0.000 0.801 11 E CB -0.061 29.648 29.700 0.014 0.000 0.750 11 E HN -0.501 7.864 8.360 0.008 0.000 0.452 12 L N -1.171 120.060 121.223 0.014 0.000 2.042 12 L HA -0.412 3.937 4.340 0.015 0.000 0.210 12 L C 2.219 179.099 176.870 0.017 0.000 1.076 12 L CA 3.493 58.340 54.840 0.011 0.000 0.749 12 L CB -0.474 41.584 42.059 -0.003 0.000 0.893 12 L HN 0.066 8.301 8.230 0.009 0.000 0.432 13 R N -2.179 118.329 120.500 0.014 0.000 2.092 13 R HA -0.410 3.939 4.340 0.014 0.000 0.231 13 R C 2.533 178.850 176.300 0.028 0.000 1.119 13 R CA 4.026 60.136 56.100 0.016 0.000 0.970 13 R CB -0.164 30.142 30.300 0.009 0.000 0.864 13 R HN -0.129 8.148 8.270 0.010 0.000 0.440 14 S N -0.199 115.517 115.700 0.028 0.000 2.383 14 S HA -0.305 4.179 4.470 0.024 0.000 0.227 14 S C 1.758 176.388 174.600 0.050 0.000 1.026 14 S CA 3.477 61.695 58.200 0.030 0.000 0.981 14 S CB -0.122 63.091 63.200 0.022 0.000 0.818 14 S HN -0.203 8.121 8.310 0.024 0.000 0.472 15 S N 2.053 117.796 115.700 0.073 0.000 2.356 15 S HA -0.277 4.263 4.470 0.117 0.000 0.223 15 S C 1.536 176.272 174.600 0.227 0.000 1.032 15 S CA 3.077 61.361 58.200 0.140 0.000 1.005 15 S CB -0.371 62.922 63.200 0.155 0.000 0.867 15 S HN -0.410 7.937 8.310 0.061 0.000 0.449 16 A N 1.547 124.455 122.820 0.146 0.000 1.917 16 A HA -0.441 3.980 4.320 0.168 0.000 0.219 16 A C 1.540 179.210 177.584 0.144 0.000 1.182 16 A CA 3.224 55.343 52.037 0.137 0.000 0.633 16 A CB -0.799 18.223 19.000 0.038 0.000 0.819 16 A HN -0.101 8.104 8.150 0.090 0.000 0.448 17 Q N -1.967 117.883 119.800 0.083 0.000 2.135 17 Q HA -0.322 4.044 4.340 0.043 0.000 0.204 17 Q C 2.255 178.278 176.000 0.038 0.000 0.981 17 Q CA 2.830 58.663 55.803 0.049 0.000 0.856 17 Q CB -0.610 28.144 28.738 0.026 0.000 0.902 17 Q HN -0.281 8.031 8.270 0.070 0.000 0.425 18 K N -1.040 119.376 120.400 0.028 0.000 2.057 18 K HA -0.324 3.957 4.320 -0.065 0.000 0.207 18 K C 2.601 179.129 176.600 -0.121 0.000 1.049 18 K CA 3.349 59.592 56.287 -0.073 0.000 0.931 18 K CB -0.377 32.037 32.500 -0.144 0.000 0.714 18 K HN -0.528 7.745 8.250 0.052 0.008 0.440 19 Y N -1.768 118.506 120.300 -0.045 0.000 2.200 19 Y HA -0.262 4.235 4.550 -0.087 0.000 0.290 19 Y C 2.277 178.131 175.900 -0.076 0.000 1.137 19 Y CA 3.527 61.583 58.100 -0.073 0.000 1.163 19 Y CB -0.188 38.225 38.460 -0.079 0.000 0.988 19 Y HN -0.847 7.493 8.280 0.246 0.087 0.518 20 T N 0.993 115.605 114.554 0.097 0.000 2.777 20 T HA -0.377 3.991 4.350 0.029 0.000 0.266 20 T C 1.551 176.254 174.700 0.006 0.000 1.040 20 T CA 3.513 65.635 62.100 0.036 0.000 1.141 20 T CB -0.239 68.646 68.868 0.028 0.000 0.868 20 T HN -0.334 7.976 8.240 0.115 0.000 0.444 21 A N 0.183 123.003 122.820 -0.001 0.000 1.902 21 A HA -0.375 3.941 4.320 -0.006 0.000 0.217 21 A C 1.421 178.991 177.584 -0.023 0.000 1.181 21 A CA 3.107 55.136 52.037 -0.012 0.000 0.623 21 A CB -0.752 18.238 19.000 -0.017 0.000 0.818 21 A HN -0.052 8.100 8.150 0.004 0.000 0.443 22 G N -2.508 106.264 108.800 -0.048 0.000 2.408 22 G HA2 -0.364 3.736 3.960 -0.032 0.000 0.217 22 G HA3 -0.364 3.544 3.960 -0.087 0.000 0.217 22 G C 1.292 176.165 174.900 -0.045 0.000 1.150 22 G CA 1.721 46.789 45.100 -0.054 0.000 0.776 22 G HN -0.181 8.071 8.290 -0.063 0.000 0.542 23 S N 2.298 117.963 115.700 -0.059 0.000 2.359 23 S HA -0.407 4.011 4.470 -0.086 0.000 0.224 23 S C 2.101 176.692 174.600 -0.015 0.000 1.035 23 S CA 3.520 61.687 58.200 -0.055 0.000 1.018 23 S CB -0.246 62.926 63.200 -0.047 0.000 0.876 23 S HN -0.116 8.162 8.310 -0.053 0.000 0.448 24 Q N 0.675 120.471 119.800 -0.007 0.000 2.084 24 Q HA -0.385 3.958 4.340 0.006 0.000 0.202 24 Q C 2.678 178.686 176.000 0.012 0.000 0.978 24 Q CA 3.324 59.129 55.803 0.004 0.000 0.844 24 Q CB -0.103 28.637 28.738 0.003 0.000 0.898 24 Q HN -0.388 7.876 8.270 -0.010 0.000 0.426 25 Q N -0.350 119.456 119.800 0.011 0.000 2.084 25 Q HA -0.293 4.058 4.340 0.018 0.000 0.202 25 Q C 2.649 178.670 176.000 0.035 0.000 0.978 25 Q CA 3.357 59.171 55.803 0.019 0.000 0.844 25 Q CB 0.217 28.964 28.738 0.015 0.000 0.898 25 Q HN -0.453 7.820 8.270 0.004 0.000 0.426 26 V N 0.319 120.261 119.914 0.047 0.000 2.295 26 V HA -0.525 3.641 4.120 0.077 0.000 0.246 26 V C 1.725 177.854 176.094 0.059 0.000 1.049 26 V CA 4.524 66.869 62.300 0.075 0.000 1.024 26 V CB -0.175 31.730 31.823 0.136 0.000 0.648 26 V HN -0.114 8.100 8.190 0.039 0.000 0.447 27 T N 2.112 116.693 114.554 0.045 0.000 2.720 27 T HA -0.421 3.956 4.350 0.045 0.000 0.268 27 T C 1.688 176.413 174.700 0.043 0.000 1.037 27 T CA 5.180 67.304 62.100 0.041 0.000 1.144 27 T CB -0.160 68.725 68.868 0.028 0.000 0.864 27 T HN -0.317 7.945 8.240 0.037 0.000 0.444 28 E N 1.350 121.573 120.200 0.037 0.000 2.077 28 E HA -0.224 4.148 4.350 0.037 0.000 0.193 28 E C 2.196 178.824 176.600 0.047 0.000 0.989 28 E CA 2.459 58.881 56.400 0.037 0.000 0.800 28 E CB -0.642 29.075 29.700 0.029 0.000 0.746 28 E HN -0.532 7.848 8.360 0.033 0.000 0.452 29 V N 0.336 120.279 119.914 0.049 0.000 2.287 29 V HA -0.499 3.654 4.120 0.055 0.000 0.248 29 V C 1.928 178.072 176.094 0.083 0.000 1.053 29 V CA 4.303 66.638 62.300 0.058 0.000 1.027 29 V CB -0.119 31.733 31.823 0.049 0.000 0.646 29 V HN -0.415 7.802 8.190 0.045 0.000 0.447 30 L N -0.992 120.278 121.223 0.077 0.000 2.046 30 L HA -0.380 4.040 4.340 0.133 0.000 0.208 30 L C 1.271 178.223 176.870 0.137 0.000 1.077 30 L CA 3.266 58.169 54.840 0.105 0.000 0.747 30 L CB -0.412 41.681 42.059 0.057 0.000 0.896 30 L HN -0.103 8.165 8.230 0.063 0.000 0.432 31 N N -1.050 117.705 118.700 0.093 0.000 2.084 31 N HA -0.366 4.427 4.740 0.089 0.000 0.190 31 N C 1.903 177.461 175.510 0.079 0.000 1.030 31 N CA 3.235 56.333 53.050 0.081 0.000 0.849 31 N CB -0.151 38.369 38.487 0.055 0.000 1.012 31 N HN -0.284 8.141 8.380 0.075 0.000 0.423 32 L N 0.057 121.322 121.223 0.071 0.000 2.017 32 L HA -0.315 4.052 4.340 0.045 0.000 0.208 32 L C 1.479 178.386 176.870 0.062 0.000 1.073 32 L CA 3.340 58.214 54.840 0.057 0.000 0.745 32 L CB -0.007 42.081 42.059 0.049 0.000 0.894 32 L HN -0.398 7.874 8.230 0.069 0.000 0.432 33 L N -4.035 117.251 121.223 0.105 0.000 2.313 33 L HA -0.305 4.060 4.340 0.042 0.000 0.214 33 L C 2.139 179.019 176.870 0.017 0.000 1.119 33 L CA 2.678 57.578 54.840 0.100 0.000 0.809 33 L CB -0.687 41.505 42.059 0.222 0.000 0.933 33 L HN -0.209 8.100 8.230 0.131 0.000 0.449 34 T N 2.498 117.136 114.554 0.140 0.000 2.746 34 T HA -0.500 3.816 4.350 -0.057 0.000 0.267 34 T C 1.898 176.582 174.700 -0.028 0.000 1.039 34 T CA 5.515 67.649 62.100 0.057 0.000 1.142 34 T CB -0.202 68.768 68.868 0.170 0.000 0.866 34 T HN 0.068 8.435 8.240 0.212 0.000 0.444 35 Q N 0.465 120.269 119.800 0.007 0.000 2.046 35 Q HA -0.339 4.000 4.340 -0.002 0.000 0.200 35 Q C 2.487 178.472 176.000 -0.026 0.000 0.975 35 Q CA 3.368 59.169 55.803 -0.003 0.000 0.836 35 Q CB -0.205 28.541 28.738 0.012 0.000 0.896 35 Q HN -0.618 7.671 8.270 0.031 0.000 0.428 36 E N -0.880 119.300 120.200 -0.032 0.000 2.118 36 E HA -0.329 4.014 4.350 -0.011 0.000 0.195 36 E C 2.728 179.290 176.600 -0.064 0.000 0.992 36 E CA 2.790 59.170 56.400 -0.032 0.000 0.804 36 E CB -0.668 29.021 29.700 -0.018 0.000 0.741 36 E HN -0.530 7.817 8.360 -0.021 0.000 0.458 37 Q N -1.321 118.374 119.800 -0.174 0.000 2.096 37 Q HA -0.276 3.964 4.340 -0.166 0.000 0.204 37 Q C 2.437 178.383 176.000 -0.089 0.000 0.982 37 Q CA 2.840 58.510 55.803 -0.222 0.000 0.850 37 Q CB -0.510 27.905 28.738 -0.538 0.000 0.901 37 Q HN -0.017 8.115 8.270 -0.230 0.000 0.422 38 A N -0.357 122.422 122.820 -0.069 0.000 1.930 38 A HA -0.246 4.062 4.320 -0.020 0.000 0.217 38 A C 2.043 179.628 177.584 0.001 0.000 1.175 38 A CA 2.996 55.019 52.037 -0.023 0.000 0.627 38 A CB -0.569 18.423 19.000 -0.014 0.000 0.815 38 A HN -0.634 7.468 8.150 -0.080 0.000 0.443 39 V N -0.790 119.126 119.914 0.003 0.000 2.343 39 V HA -0.567 3.563 4.120 0.018 0.000 0.247 39 V C 2.147 178.268 176.094 0.044 0.000 1.051 39 V CA 4.321 66.632 62.300 0.018 0.000 1.036 39 V CB -0.081 31.750 31.823 0.013 0.000 0.654 39 V HN -0.521 7.665 8.190 -0.007 0.000 0.451 40 I N -1.369 119.237 120.570 0.061 0.000 2.226 40 I HA -0.526 3.727 4.170 0.138 0.000 0.245 40 I C 2.656 178.849 176.117 0.126 0.000 1.100 40 I CA 3.873 65.249 61.300 0.127 0.000 1.374 40 I CB -0.303 37.806 38.000 0.183 0.000 1.057 40 I HN -0.233 8.004 8.210 0.045 0.000 0.413 41 D N 0.296 120.736 120.400 0.067 0.000 2.144 41 D HA -0.281 4.373 4.640 0.023 0.000 0.199 41 D C 1.140 177.465 176.300 0.041 0.000 0.984 41 D CA 3.061 57.083 54.000 0.037 0.000 0.834 41 D CB 0.163 40.971 40.800 0.014 0.000 0.955 41 D HN -0.378 8.020 8.370 0.047 0.000 0.465 42 E N -4.029 116.198 120.200 0.045 0.000 2.299 42 E HA -0.087 4.281 4.350 0.030 0.000 0.193 42 E C 0.929 177.562 176.600 0.055 0.000 0.998 42 E CA 1.274 57.697 56.400 0.038 0.000 0.851 42 E CB 0.486 30.201 29.700 0.026 0.000 0.795 42 E HN -0.512 7.857 8.360 0.043 0.017 0.492 43 N N -3.872 114.878 118.700 0.084 0.000 2.238 43 N HA 0.138 4.914 4.740 0.059 0.000 0.235 43 N C -1.346 174.248 175.510 0.139 0.000 1.209 43 N CA 0.243 53.339 53.050 0.076 0.000 0.879 43 N CB 1.604 40.113 38.487 0.037 0.000 1.136 43 N HN -0.612 7.789 8.380 0.101 0.040 0.517 44 W N 0.848 122.112 121.300 -0.061 0.000 2.642 44 W HA 0.186 4.798 4.660 -0.079 0.000 0.304 44 W C -2.739 173.742 176.519 -0.064 0.000 1.023 44 W CA -1.237 56.057 57.345 -0.084 0.000 1.290 44 W CB 0.848 30.219 29.460 -0.149 0.000 1.190 44 W HN -0.796 7.452 8.180 0.212 0.059 0.374 45 D N 6.325 126.870 120.400 0.240 0.000 2.339 45 D HA 0.073 4.723 4.640 0.018 0.000 0.245 45 D C 0.621 176.901 176.300 -0.033 0.000 1.115 45 D CA 0.613 54.652 54.000 0.065 0.000 0.917 45 D CB 0.839 41.676 40.800 0.062 0.000 1.192 45 D HN -0.381 8.151 8.370 0.271 0.000 0.428 46 G N 1.536 110.277 108.800 -0.099 0.000 2.409 46 G HA2 -0.173 3.735 3.960 -0.086 0.000 0.421 46 G HA3 -0.173 3.704 3.960 -0.138 0.000 0.421 46 G C -0.857 173.913 174.900 -0.217 0.000 1.259 46 G CA -0.616 44.401 45.100 -0.138 0.000 1.011 46 G HN -0.020 8.224 8.290 -0.077 0.000 0.497 47 S N -1.714 113.867 115.700 -0.199 0.000 2.568 47 S HA 0.290 4.949 4.470 -0.172 -0.291 0.232 47 S C 1.832 176.299 174.600 -0.221 0.000 0.975 47 S CA -0.451 57.640 58.200 -0.182 0.000 0.949 47 S CB 0.974 64.109 63.200 -0.109 0.000 0.829 47 S HN 0.079 8.291 8.310 -0.163 0.000 0.479 48 T N 5.622 119.957 114.554 -0.366 0.000 2.699 48 T HA -0.281 3.974 4.350 -0.158 0.000 0.268 48 T C 0.624 175.269 174.700 -0.091 0.000 1.036 48 T CA 3.235 65.149 62.100 -0.311 0.000 1.147 48 T CB 0.028 68.579 68.868 -0.529 0.000 0.862 48 T HN 0.315 8.268 8.240 -0.479 0.000 0.446 49 F N -1.613 118.033 119.950 -0.507 0.000 2.668 49 F HA 0.311 4.675 4.527 -0.272 0.000 0.297 49 F C -0.662 175.036 175.800 -0.171 0.000 1.124 49 F CA -3.269 54.568 58.000 -0.272 0.000 1.353 49 F CB -0.478 38.439 39.000 -0.138 0.000 0.992 49 F HN -0.306 7.777 8.300 -0.361 0.000 0.524 50 D N 0.675 121.045 120.400 -0.049 0.000 2.178 50 D HA -0.188 4.442 4.640 -0.015 0.000 0.201 50 D C 1.813 178.089 176.300 -0.041 0.000 0.980 50 D CA 3.298 57.272 54.000 -0.043 0.000 0.842 50 D CB -0.440 40.321 40.800 -0.064 0.000 0.948 50 D HN -0.534 7.721 8.370 -0.091 0.061 0.472 51 S N -1.112 114.516 115.700 -0.120 0.000 2.357 51 S HA -0.228 4.208 4.470 -0.056 0.000 0.221 51 S C 1.313 175.912 174.600 -0.002 0.000 1.031 51 S CA 2.664 60.798 58.200 -0.110 0.000 0.982 51 S CB -0.684 62.390 63.200 -0.211 0.000 0.853 51 S HN 0.164 8.364 8.310 -0.183 0.000 0.458 52 F N 0.968 120.853 119.950 -0.109 0.000 2.161 52 F HA -0.211 4.266 4.527 -0.082 0.000 0.300 52 F C 2.110 177.912 175.800 0.002 0.000 1.089 52 F CA 1.634 59.568 58.000 -0.111 0.000 1.282 52 F CB -0.875 37.930 39.000 -0.325 0.000 1.010 52 F HN -0.227 7.891 8.300 -0.304 0.000 0.485 53 E N 0.298 120.612 120.200 0.190 0.000 2.038 53 E HA -0.364 4.217 4.350 0.133 -0.151 0.195 53 E C 2.562 179.253 176.600 0.151 0.000 1.000 53 E CA 3.217 59.701 56.400 0.139 0.000 0.803 53 E CB -0.296 29.452 29.700 0.081 0.000 0.750 53 E HN -0.193 8.261 8.360 0.156 0.000 0.448 54 A N -1.342 121.541 122.820 0.105 0.000 1.902 54 A HA -0.308 4.060 4.320 0.080 0.000 0.217 54 A C 2.439 180.084 177.584 0.103 0.000 1.181 54 A CA 3.182 55.269 52.037 0.084 0.000 0.623 54 A CB -0.745 18.280 19.000 0.043 0.000 0.818 54 A HN -0.391 7.808 8.150 0.081 0.000 0.443 55 Q N -1.054 118.821 119.800 0.124 0.000 2.084 55 Q HA -0.352 4.027 4.340 0.064 0.000 0.202 55 Q C 2.397 178.463 176.000 0.111 0.000 0.978 55 Q CA 2.798 58.664 55.803 0.105 0.000 0.844 55 Q CB 0.032 28.844 28.738 0.124 0.000 0.898 55 Q HN -0.301 8.051 8.270 0.137 0.000 0.426 56 F N 1.003 120.969 119.950 0.026 0.000 2.102 56 F HA -0.426 4.096 4.527 -0.007 0.000 0.298 56 F C 1.239 177.046 175.800 0.012 0.000 1.105 56 F CA 3.544 61.549 58.000 0.008 0.000 1.239 56 F CB 0.215 39.222 39.000 0.012 0.000 0.991 56 F HN 0.180 8.681 8.300 0.336 0.000 0.474 57 N N -1.552 117.316 118.700 0.280 0.000 2.244 57 N HA -0.243 4.638 4.740 0.235 0.000 0.183 57 N C 1.692 177.238 175.510 0.061 0.000 1.016 57 N CA 2.624 55.783 53.050 0.182 0.000 0.866 57 N CB -0.468 38.108 38.487 0.148 0.000 0.980 57 N HN -0.414 8.136 8.380 0.284 0.000 0.430 58 E N 0.421 120.643 120.200 0.037 0.000 2.107 58 E HA -0.182 4.172 4.350 0.007 0.000 0.191 58 E C 1.435 178.009 176.600 -0.043 0.000 0.982 58 E CA 2.720 59.120 56.400 0.001 0.000 0.809 58 E CB 0.242 29.945 29.700 0.005 0.000 0.756 58 E HN -0.472 7.922 8.360 0.056 0.000 0.459 59 L N -2.221 118.945 121.223 -0.095 0.000 2.209 59 L HA -0.069 4.206 4.340 -0.109 0.000 0.207 59 L C 1.505 178.262 176.870 -0.188 0.000 1.094 59 L CA 1.581 56.332 54.840 -0.148 0.000 0.790 59 L CB 0.308 42.248 42.059 -0.197 0.000 0.932 59 L HN -0.448 7.722 8.230 -0.099 0.000 0.447 60 S N 0.496 116.047 115.700 -0.248 0.000 2.378 60 S HA -0.292 3.980 4.470 -0.330 0.000 0.229 60 S C -1.162 173.384 174.600 -0.090 0.000 1.052 60 S CA 5.519 63.581 58.200 -0.230 0.000 1.084 60 S CB -1.446 61.669 63.200 -0.141 0.000 0.950 60 S HN -0.053 8.104 8.310 -0.254 0.000 0.440 61 P HA -0.192 4.228 4.420 -0.001 0.000 0.221 61 P C 0.868 178.163 177.300 -0.009 0.000 1.150 61 P CA 1.783 64.875 63.100 -0.013 0.000 0.800 61 P CB -0.649 31.049 31.700 -0.003 0.000 0.787 62 K N -2.486 117.896 120.400 -0.029 0.000 2.097 62 K HA -0.180 4.294 4.320 0.007 -0.150 0.205 62 K C 2.200 178.806 176.600 0.010 0.000 1.050 62 K CA 2.512 58.789 56.287 -0.017 0.000 0.938 62 K CB -0.535 31.932 32.500 -0.054 0.000 0.718 62 K HN -0.487 7.720 8.250 -0.050 0.012 0.442 63 I N -0.431 120.124 120.570 -0.026 0.000 2.252 63 I HA -0.317 3.885 4.170 0.054 0.000 0.245 63 I C 2.000 178.170 176.117 0.087 0.000 1.102 63 I CA 2.094 63.407 61.300 0.021 0.000 1.385 63 I CB -1.524 36.440 38.000 -0.061 0.000 1.064 63 I HN -0.461 7.707 8.210 -0.070 0.000 0.414 64 T N 3.336 117.915 114.554 0.042 0.000 2.720 64 T HA -0.459 3.921 4.350 0.049 0.000 0.268 64 T C 1.908 176.645 174.700 0.063 0.000 1.037 64 T CA 5.609 67.737 62.100 0.047 0.000 1.144 64 T CB -0.241 68.645 68.868 0.029 0.000 0.864 64 T HN -0.140 8.107 8.240 0.013 0.000 0.444 65 E N 1.579 121.822 120.200 0.070 0.000 2.106 65 E HA -0.325 4.056 4.350 0.052 0.000 0.192 65 E C 2.141 178.817 176.600 0.126 0.000 0.984 65 E CA 2.813 59.259 56.400 0.077 0.000 0.806 65 E CB -0.273 29.467 29.700 0.068 0.000 0.750 65 E HN -0.417 7.979 8.360 0.060 0.000 0.458 66 F N 0.981 120.928 119.950 -0.006 0.000 2.102 66 F HA -0.401 4.132 4.527 0.010 0.000 0.298 66 F C 0.943 176.752 175.800 0.015 0.000 1.105 66 F CA 3.030 61.032 58.000 0.004 0.000 1.239 66 F CB -0.058 38.938 39.000 -0.007 0.000 0.991 66 F HN -0.184 8.284 8.300 0.279 0.000 0.474 67 A N -1.475 121.370 122.820 0.042 0.000 1.908 67 A HA -0.505 3.732 4.320 -0.139 0.000 0.218 67 A C 1.815 179.356 177.584 -0.072 0.000 1.181 67 A CA 3.408 55.410 52.037 -0.057 0.000 0.627 67 A CB -0.925 18.085 19.000 0.016 0.000 0.818 67 A HN 0.049 8.291 8.150 0.154 0.000 0.445 68 Q N -1.134 118.650 119.800 -0.027 0.000 2.084 68 Q HA -0.267 4.057 4.340 -0.026 0.000 0.202 68 Q C 2.299 178.269 176.000 -0.050 0.000 0.978 68 Q CA 2.745 58.533 55.803 -0.026 0.000 0.844 68 Q CB -0.196 28.541 28.738 -0.002 0.000 0.898 68 Q HN -0.411 7.861 8.270 0.004 0.000 0.426 69 L N 0.757 121.943 121.223 -0.061 0.000 2.012 69 L HA -0.324 3.985 4.340 -0.052 0.000 0.210 69 L C 1.712 178.513 176.870 -0.116 0.000 1.073 69 L CA 3.209 58.004 54.840 -0.075 0.000 0.748 69 L CB -0.463 41.570 42.059 -0.044 0.000 0.891 69 L HN -0.022 8.181 8.230 -0.045 0.000 0.431 70 L N -2.606 118.504 121.223 -0.188 0.000 2.046 70 L HA -0.503 3.847 4.340 0.017 0.000 0.208 70 L C 2.212 179.063 176.870 -0.032 0.000 1.077 70 L CA 3.312 58.097 54.840 -0.092 0.000 0.747 70 L CB -0.772 41.163 42.059 -0.208 0.000 0.896 70 L HN -0.323 7.743 8.230 -0.274 0.000 0.432 71 E N -0.674 119.493 120.200 -0.054 0.000 2.106 71 E HA -0.403 3.937 4.350 -0.016 0.000 0.192 71 E C 1.813 178.382 176.600 -0.052 0.000 0.984 71 E CA 2.715 59.094 56.400 -0.035 0.000 0.806 71 E CB -0.719 28.963 29.700 -0.030 0.000 0.750 71 E HN -0.560 7.757 8.360 -0.072 0.000 0.458 72 D N -0.115 120.247 120.400 -0.065 0.000 2.117 72 D HA -0.221 4.384 4.640 -0.058 0.000 0.197 72 D C 2.433 178.667 176.300 -0.111 0.000 0.987 72 D CA 3.036 56.993 54.000 -0.072 0.000 0.829 72 D CB -0.169 40.594 40.800 -0.061 0.000 0.961 72 D HN -0.377 7.955 8.370 -0.064 0.000 0.460 73 I N -0.780 119.688 120.570 -0.170 0.000 2.226 73 I HA -0.609 3.404 4.170 -0.262 0.000 0.245 73 I C 1.543 177.486 176.117 -0.290 0.000 1.100 73 I CA 3.996 65.111 61.300 -0.309 0.000 1.374 73 I CB -0.196 37.457 38.000 -0.577 0.000 1.057 73 I HN -0.132 7.984 8.210 -0.157 0.000 0.413 74 N N -0.164 118.429 118.700 -0.177 0.000 2.036 74 N HA -0.478 4.222 4.740 -0.067 0.000 0.195 74 N C 1.984 177.452 175.510 -0.071 0.000 1.037 74 N CA 3.615 56.621 53.050 -0.074 0.000 0.855 74 N CB -0.185 38.303 38.487 0.001 0.000 1.033 74 N HN -0.377 7.925 8.380 -0.129 0.000 0.423 75 Q N -1.288 118.473 119.800 -0.065 0.000 2.084 75 Q HA -0.365 3.953 4.340 -0.038 0.000 0.202 75 Q C 2.725 178.690 176.000 -0.059 0.000 0.978 75 Q CA 2.924 58.697 55.803 -0.050 0.000 0.844 75 Q CB -0.624 28.088 28.738 -0.043 0.000 0.898 75 Q HN -0.297 7.932 8.270 -0.067 0.000 0.426 76 Q N -0.281 119.469 119.800 -0.082 0.000 2.050 76 Q HA -0.246 4.057 4.340 -0.061 0.000 0.202 76 Q C 2.750 178.705 176.000 -0.076 0.000 0.980 76 Q CA 2.424 58.180 55.803 -0.079 0.000 0.840 76 Q CB -0.496 28.184 28.738 -0.098 0.000 0.898 76 Q HN -0.275 7.936 8.270 -0.099 0.000 0.424 77 L N -1.001 120.163 121.223 -0.099 0.000 2.056 77 L HA -0.333 3.964 4.340 -0.072 0.000 0.207 77 L C 2.272 179.116 176.870 -0.044 0.000 1.078 77 L CA 2.994 57.787 54.840 -0.078 0.000 0.749 77 L CB -0.437 41.566 42.059 -0.093 0.000 0.901 77 L HN -0.159 7.995 8.230 -0.127 0.000 0.433 78 L N -1.915 119.285 121.223 -0.038 0.000 2.046 78 L HA -0.459 3.871 4.340 -0.016 0.000 0.208 78 L C 2.191 179.047 176.870 -0.022 0.000 1.077 78 L CA 3.545 58.372 54.840 -0.022 0.000 0.747 78 L CB -0.772 41.276 42.059 -0.018 0.000 0.896 78 L HN -0.114 8.090 8.230 -0.044 0.000 0.432 79 K N -0.955 119.428 120.400 -0.027 0.000 2.057 79 K HA -0.311 3.998 4.320 -0.019 0.000 0.206 79 K C 2.738 179.325 176.600 -0.022 0.000 1.050 79 K CA 3.458 59.731 56.287 -0.023 0.000 0.935 79 K CB -0.111 32.373 32.500 -0.026 0.000 0.715 79 K HN -0.502 7.728 8.250 -0.033 0.000 0.439 80 V N -0.048 119.850 119.914 -0.027 0.000 2.343 80 V HA -0.526 3.581 4.120 -0.021 0.000 0.247 80 V C 1.469 177.552 176.094 -0.018 0.000 1.051 80 V CA 4.089 66.375 62.300 -0.024 0.000 1.036 80 V CB -0.257 31.549 31.823 -0.030 0.000 0.654 80 V HN -0.149 8.021 8.190 -0.033 0.000 0.451 81 A N -0.158 122.652 122.820 -0.017 0.000 1.908 81 A HA -0.461 3.853 4.320 -0.010 0.000 0.218 81 A C 1.574 179.152 177.584 -0.009 0.000 1.181 81 A CA 3.524 55.554 52.037 -0.011 0.000 0.627 81 A CB -0.908 18.086 19.000 -0.009 0.000 0.818 81 A HN 0.025 8.163 8.150 -0.020 0.000 0.445 82 D N -1.016 119.378 120.400 -0.010 0.000 2.117 82 D HA -0.210 4.426 4.640 -0.007 0.000 0.197 82 D C 2.498 178.793 176.300 -0.008 0.000 0.987 82 D CA 3.470 57.465 54.000 -0.008 0.000 0.829 82 D CB -0.372 40.423 40.800 -0.009 0.000 0.961 82 D HN -0.556 7.807 8.370 -0.012 0.000 0.460 83 I N -0.042 120.522 120.570 -0.010 0.000 2.226 83 I HA -0.489 3.676 4.170 -0.008 0.000 0.245 83 I C 1.938 178.050 176.117 -0.008 0.000 1.100 83 I CA 4.086 65.380 61.300 -0.009 0.000 1.374 83 I CB 0.043 38.036 38.000 -0.011 0.000 1.057 83 I HN -0.560 7.643 8.210 -0.012 0.000 0.413 84 I N 0.451 121.016 120.570 -0.008 0.000 2.202 84 I HA -0.554 3.612 4.170 -0.006 0.000 0.242 84 I C 1.847 177.961 176.117 -0.005 0.000 1.091 84 I CA 4.326 65.622 61.300 -0.007 0.000 1.368 84 I CB -0.247 37.749 38.000 -0.007 0.000 1.058 84 I HN -0.074 8.130 8.210 -0.009 0.000 0.410 85 E N 0.361 120.559 120.200 -0.005 0.000 2.118 85 E HA -0.451 3.897 4.350 -0.003 0.000 0.195 85 E C 2.210 178.808 176.600 -0.004 0.000 0.992 85 E CA 3.063 59.461 56.400 -0.004 0.000 0.804 85 E CB -0.109 29.589 29.700 -0.003 0.000 0.741 85 E HN -0.203 8.154 8.360 -0.005 0.000 0.458 86 Q N -1.342 118.456 119.800 -0.004 0.000 2.167 86 Q HA -0.223 4.115 4.340 -0.003 0.000 0.202 86 Q C 2.242 178.239 176.000 -0.004 0.000 0.970 86 Q CA 2.459 58.260 55.803 -0.004 0.000 0.855 86 Q CB -0.443 28.293 28.738 -0.005 0.000 0.911 86 Q HN -0.390 7.877 8.270 -0.005 0.000 0.438 87 T N 3.250 117.802 114.554 -0.004 0.000 2.708 87 T HA -0.418 3.930 4.350 -0.004 0.000 0.266 87 T C 1.663 176.361 174.700 -0.003 0.000 1.037 87 T CA 5.450 67.548 62.100 -0.004 0.000 1.146 87 T CB -0.458 68.407 68.868 -0.004 0.000 0.865 87 T HN -0.442 7.703 8.240 -0.005 0.093 0.435 88 D N 1.397 121.795 120.400 -0.003 0.000 2.104 88 D HA -0.298 4.341 4.640 -0.002 0.000 0.194 88 D C 2.044 178.343 176.300 -0.002 0.000 0.994 88 D CA 3.440 57.438 54.000 -0.002 0.000 0.830 88 D CB -0.548 40.251 40.800 -0.002 0.000 0.959 88 D HN -0.484 7.884 8.370 -0.003 0.000 0.452 89 A N -0.592 122.226 122.820 -0.002 0.000 1.902 89 A HA -0.303 4.016 4.320 -0.002 0.000 0.217 89 A C 2.095 179.678 177.584 -0.002 0.000 1.181 89 A CA 3.108 55.144 52.037 -0.002 0.000 0.623 89 A CB -0.513 18.486 19.000 -0.002 0.000 0.818 89 A HN -0.455 7.694 8.150 -0.002 0.000 0.443 90 D N -0.570 119.828 120.400 -0.002 0.000 2.144 90 D HA -0.196 4.443 4.640 -0.002 0.000 0.199 90 D C 2.556 178.855 176.300 -0.002 0.000 0.984 90 D CA 3.239 57.237 54.000 -0.002 0.000 0.834 90 D CB -0.348 40.450 40.800 -0.003 0.000 0.955 90 D HN -0.261 8.107 8.370 -0.003 0.000 0.465 91 I N -0.556 120.013 120.570 -0.002 0.000 2.226 91 I HA -0.504 3.665 4.170 -0.002 0.000 0.245 91 I C 1.839 177.955 176.117 -0.002 0.000 1.100 91 I CA 3.934 65.233 61.300 -0.002 0.000 1.374 91 I CB -0.256 37.743 38.000 -0.002 0.000 1.057 91 I HN -0.094 8.114 8.210 -0.002 0.000 0.413 92 A N -1.305 121.514 122.820 -0.001 0.000 1.972 92 A HA -0.267 4.052 4.320 -0.001 0.000 0.219 92 A C 1.065 178.648 177.584 -0.001 0.000 1.169 92 A CA 2.865 54.902 52.037 -0.001 0.000 0.635 92 A CB -0.302 18.697 19.000 -0.001 0.000 0.810 92 A HN -0.178 7.971 8.150 -0.002 0.000 0.446 93 S N -2.992 112.707 115.700 -0.001 0.000 2.456 93 S HA -0.038 4.431 4.470 -0.001 0.000 0.224 93 S C 1.430 176.029 174.600 -0.001 0.000 1.035 93 S CA 2.079 60.278 58.200 -0.001 0.000 0.940 93 S CB 0.773 63.972 63.200 -0.001 0.000 0.799 93 S HN -0.477 7.815 8.310 -0.001 0.017 0.508 94 Q N -0.766 119.033 119.800 -0.001 0.000 2.392 94 Q HA 0.060 4.399 4.340 -0.001 0.000 0.219 94 Q C -0.022 175.977 176.000 -0.001 0.000 0.895 94 Q CA 0.567 56.370 55.803 -0.001 0.000 0.929 94 Q CB 1.780 30.517 28.738 -0.002 0.000 1.077 94 Q HN -0.442 7.827 8.270 -0.001 0.000 0.532 95 I N 1.213 121.782 120.570 -0.001 0.000 2.353 95 I HA 0.048 4.217 4.170 -0.001 0.000 0.293 95 I C -0.927 175.190 176.117 -0.001 0.000 0.992 95 I CA -1.528 59.771 61.300 -0.001 0.000 1.268 95 I CB -0.093 37.906 38.000 -0.001 0.000 1.387 95 I HN -0.686 7.523 8.210 -0.001 0.000 0.478 96 S N 6.652 122.351 115.700 -0.001 0.000 2.718 96 S HA 0.220 4.689 4.470 -0.001 0.000 0.294 96 S C -0.327 174.273 174.600 -0.001 0.000 1.157 96 S CA -0.801 57.399 58.200 -0.001 0.000 1.121 96 S CB 0.166 63.365 63.200 -0.001 0.000 1.015 96 S HN 0.240 8.549 8.310 -0.001 0.000 0.479 97 G N 0.000 108.800 108.800 -0.001 0.000 5.446 97 G HA2 0.000 nan 3.960 nan 0.000 0.244 97 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 97 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 97 G HN 0.000 8.290 8.290 -0.001 0.000 0.925