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 2eao_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSQP LLDRSIPDFT AFTTVDDWLS AIKMVQYRDS FLTAGFTSLQ DATA SEQUENCE LVTQMTSEDL LRIGITLAGH QKKILNSIHS MRVQISQSPT AMASGPSSG 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 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 1.450 117.151 115.700 0.001 0.000 2.217 2 S HA 0.275 4.746 4.470 0.001 0.000 0.168 2 S C -0.994 173.607 174.600 0.001 0.000 1.526 2 S CA 0.082 58.282 58.200 0.001 0.000 1.150 2 S CB -0.159 63.042 63.200 0.001 0.000 1.158 2 S HN 0.040 8.351 8.310 0.001 0.000 0.473 3 S N 2.795 118.496 115.700 0.001 0.000 2.579 3 S HA 0.231 4.702 4.470 0.001 0.000 0.272 3 S C -0.775 173.825 174.600 0.001 0.000 1.141 3 S CA 0.202 58.403 58.200 0.001 0.000 0.843 3 S CB 1.795 64.996 63.200 0.001 0.000 1.122 3 S HN -0.180 8.131 8.310 0.001 0.000 0.468 4 G N 2.286 111.087 108.800 0.002 0.000 2.600 4 G HA2 -0.233 3.728 3.960 0.002 0.000 0.251 4 G HA3 -0.233 3.728 3.960 0.002 0.000 0.251 4 G C -0.831 174.071 174.900 0.002 0.000 1.142 4 G CA -0.275 44.826 45.100 0.002 0.000 0.994 4 G HN 0.159 8.450 8.290 0.002 0.000 0.511 5 S N 0.272 115.974 115.700 0.002 0.000 2.449 5 S HA 0.202 4.673 4.470 0.002 0.000 0.310 5 S C -0.619 173.983 174.600 0.003 0.000 1.096 5 S CA -0.809 57.393 58.200 0.002 0.000 1.095 5 S CB 0.942 64.143 63.200 0.002 0.000 1.007 5 S HN -0.223 8.088 8.310 0.002 0.000 0.474 6 S N 4.015 119.717 115.700 0.003 0.000 2.552 6 S HA 0.256 4.729 4.470 0.004 0.000 0.314 6 S C 0.253 174.855 174.600 0.004 0.000 1.099 6 S CA -0.010 58.193 58.200 0.004 0.000 1.070 6 S CB 1.048 64.251 63.200 0.004 0.000 0.998 6 S HN 0.322 8.634 8.310 0.003 0.000 0.474 7 G N 3.458 112.261 108.800 0.004 0.000 4.084 7 G HA2 0.142 4.105 3.960 0.004 0.000 0.293 7 G HA3 0.142 4.105 3.960 0.004 0.000 0.293 7 G C -0.847 174.056 174.900 0.005 0.000 1.303 7 G CA 0.114 45.217 45.100 0.004 0.000 1.289 7 G HN 0.253 8.546 8.290 0.004 0.000 0.609 8 S N -1.881 113.823 115.700 0.005 0.000 2.560 8 S HA 0.014 4.488 4.470 0.006 0.000 0.283 8 S C -0.903 173.701 174.600 0.007 0.000 1.141 8 S CA -0.103 58.101 58.200 0.006 0.000 0.902 8 S CB 2.091 65.295 63.200 0.007 0.000 1.104 8 S HN -0.556 7.676 8.310 0.005 0.081 0.454 9 Q N 3.026 122.830 119.800 0.007 0.000 2.382 9 Q HA 0.204 4.548 4.340 0.007 0.000 0.229 9 Q C -1.469 174.537 176.000 0.010 0.000 1.006 9 Q CA -1.558 54.250 55.803 0.008 0.000 0.916 9 Q CB 0.361 29.104 28.738 0.008 0.000 1.235 9 Q HN 0.128 8.402 8.270 0.007 0.000 0.512 10 P HA 0.018 4.445 4.420 0.013 0.000 0.267 10 P C -1.382 175.926 177.300 0.015 0.000 1.328 10 P CA 0.103 63.210 63.100 0.013 0.000 0.990 10 P CB -0.658 31.049 31.700 0.012 0.000 1.168 11 L N 4.658 125.891 121.223 0.015 0.000 2.475 11 L HA 0.061 4.411 4.340 0.017 0.000 0.250 11 L C 0.637 177.520 176.870 0.022 0.000 1.224 11 L CA -0.192 54.658 54.840 0.017 0.000 0.821 11 L CB 0.360 42.429 42.059 0.016 0.000 1.141 11 L HN 0.097 8.336 8.230 0.014 0.000 0.494 12 L N 0.192 121.430 121.223 0.024 0.000 2.416 12 L HA 0.290 4.649 4.340 0.032 0.000 0.263 12 L C -0.090 176.800 176.870 0.033 0.000 1.065 12 L CA -0.739 54.120 54.840 0.031 0.000 0.798 12 L CB 1.004 43.083 42.059 0.033 0.000 1.267 12 L HN -0.190 8.053 8.230 0.023 0.000 0.467 13 D N 1.040 121.465 120.400 0.042 0.000 2.336 13 D HA 0.079 4.740 4.640 0.036 0.000 0.249 13 D C -0.517 175.809 176.300 0.043 0.000 1.213 13 D CA 0.626 54.653 54.000 0.043 0.000 0.870 13 D CB 0.438 41.272 40.800 0.056 0.000 1.076 13 D HN -0.041 8.358 8.370 0.048 0.000 0.483 14 R N 3.548 124.067 120.500 0.032 0.000 2.161 14 R HA -0.005 4.354 4.340 0.033 0.000 0.213 14 R C 0.312 176.627 176.300 0.025 0.000 1.055 14 R CA 0.226 56.343 56.100 0.028 0.000 0.996 14 R CB 0.688 31.000 30.300 0.020 0.000 0.901 14 R HN 0.322 8.608 8.270 0.027 0.000 0.456 15 S N -0.609 115.102 115.700 0.019 0.000 2.465 15 S HA -0.007 4.463 4.470 0.000 0.000 0.279 15 S C -0.816 173.786 174.600 0.003 0.000 1.201 15 S CA -0.206 57.997 58.200 0.005 0.000 1.053 15 S CB 0.117 63.317 63.200 -0.001 0.000 0.953 15 S HN -0.165 8.158 8.310 0.021 0.000 0.488 16 I N 8.337 128.896 120.570 -0.018 0.000 2.359 16 I HA 0.251 4.416 4.170 -0.008 0.000 0.294 16 I C -1.380 174.622 176.117 -0.191 0.000 0.987 16 I CA -3.034 58.233 61.300 -0.055 0.000 1.225 16 I CB 0.460 38.461 38.000 0.002 0.000 1.366 16 I HN 0.239 8.437 8.210 -0.020 0.000 0.466 17 P HA 0.124 4.422 4.420 -0.203 0.000 0.275 17 P C -1.512 175.416 177.300 -0.619 0.000 1.270 17 P CA -0.925 61.974 63.100 -0.336 0.000 0.791 17 P CB 0.738 32.324 31.700 -0.191 0.000 1.089 18 D N -0.348 119.777 120.400 -0.458 0.000 2.428 18 D HA 0.126 4.484 4.640 -0.470 0.000 0.221 18 D C 0.124 176.063 176.300 -0.601 0.000 1.123 18 D CA -0.418 53.295 54.000 -0.478 0.000 0.869 18 D CB -0.110 40.502 40.800 -0.313 0.000 1.032 18 D HN 0.056 8.246 8.370 -0.299 0.000 0.506 19 F N 1.119 120.949 119.950 -0.201 0.000 2.293 19 F HA -0.240 4.234 4.527 -0.088 0.000 0.300 19 F C 0.628 176.186 175.800 -0.402 0.000 1.086 19 F CA 1.469 59.353 58.000 -0.193 0.000 1.375 19 F CB 0.040 39.044 39.000 0.005 0.000 1.045 19 F HN -0.327 7.568 8.300 -0.675 0.000 0.516 20 T N -4.494 109.953 114.554 -0.179 0.000 3.327 20 T HA -0.046 4.237 4.350 -0.112 0.000 0.241 20 T C -0.653 173.883 174.700 -0.274 0.000 0.907 20 T CA -0.479 61.521 62.100 -0.167 0.000 0.931 20 T CB -1.615 67.210 68.868 -0.072 0.000 1.112 20 T HN -0.374 7.748 8.240 -0.146 0.030 0.589 21 A N 0.584 123.065 122.820 -0.565 0.000 2.568 21 A HA 0.241 4.425 4.320 -0.225 0.000 0.287 21 A C -1.456 175.909 177.584 -0.364 0.000 0.967 21 A CA -0.095 51.681 52.037 -0.436 0.000 1.004 21 A CB 0.935 19.694 19.000 -0.401 0.000 1.233 21 A HN -0.470 6.993 8.150 -0.979 0.100 0.513 22 F N -1.425 118.556 119.950 0.051 0.000 2.697 22 F HA 0.262 4.843 4.527 0.091 0.000 0.386 22 F C 0.279 176.101 175.800 0.036 0.000 1.154 22 F CA -1.290 56.750 58.000 0.067 0.000 1.108 22 F CB 1.311 40.355 39.000 0.072 0.000 1.429 22 F HN -0.804 7.350 8.300 -0.243 0.000 0.509 23 T N -2.450 112.269 114.554 0.275 0.000 3.676 23 T HA -0.055 4.360 4.350 0.108 0.000 0.305 23 T C -0.990 173.776 174.700 0.110 0.000 0.871 23 T CA 0.974 63.159 62.100 0.141 0.000 1.057 23 T CB 0.389 69.321 68.868 0.108 0.000 1.136 23 T HN 0.089 8.532 8.240 0.338 0.000 0.560 24 T N 0.377 115.011 114.554 0.134 0.000 2.906 24 T HA 0.431 4.831 4.350 0.085 0.000 0.295 24 T C 0.399 175.183 174.700 0.140 0.000 1.075 24 T CA -1.907 60.258 62.100 0.110 0.000 1.005 24 T CB 2.573 71.500 68.868 0.098 0.000 1.136 24 T HN -0.823 7.522 8.240 0.175 0.000 0.498 25 V N 1.870 121.866 119.914 0.136 0.000 2.287 25 V HA -0.518 3.786 4.120 0.307 0.000 0.248 25 V C 1.133 177.315 176.094 0.146 0.000 1.053 25 V CA 5.519 67.933 62.300 0.189 0.000 1.027 25 V CB -0.147 31.774 31.823 0.165 0.000 0.646 25 V HN -0.030 8.228 8.190 0.114 0.000 0.447 26 D N -1.416 119.053 120.400 0.116 0.000 2.158 26 D HA -0.381 4.299 4.640 0.067 0.000 0.197 26 D C 1.921 178.254 176.300 0.054 0.000 0.995 26 D CA 3.721 57.767 54.000 0.076 0.000 0.846 26 D CB -0.750 40.093 40.800 0.072 0.000 0.941 26 D HN 0.489 8.931 8.370 0.121 0.000 0.456 27 D N -0.071 120.384 120.400 0.092 0.000 2.110 27 D HA -0.164 4.526 4.640 0.084 0.000 0.202 27 D C 1.547 177.906 176.300 0.100 0.000 0.975 27 D CA 3.704 57.771 54.000 0.112 0.000 0.839 27 D CB -0.018 40.881 40.800 0.164 0.000 0.996 27 D HN -0.356 7.978 8.370 0.113 0.103 0.464 28 W N 1.404 122.609 121.300 -0.158 0.000 2.315 28 W HA -0.446 3.714 4.660 -0.833 0.000 0.323 28 W C 2.177 178.491 176.519 -0.342 0.000 1.233 28 W CA 3.829 60.859 57.345 -0.525 0.000 1.267 28 W CB -0.161 28.905 29.460 -0.657 0.000 1.160 28 W HN 0.292 8.491 8.180 0.210 0.107 0.474 29 L N -2.556 118.325 121.223 -0.570 0.000 2.079 29 L HA -0.593 3.081 4.340 -1.111 0.000 0.210 29 L C 1.932 178.594 176.870 -0.346 0.000 1.081 29 L CA 3.098 57.543 54.840 -0.659 0.000 0.752 29 L CB -0.823 41.031 42.059 -0.341 0.000 0.896 29 L HN 0.455 8.546 8.230 -0.232 0.000 0.433 30 S N -3.186 112.407 115.700 -0.177 0.000 2.474 30 S HA -0.325 4.087 4.470 -0.096 0.000 0.235 30 S C 0.951 175.518 174.600 -0.056 0.000 0.997 30 S CA 2.040 60.188 58.200 -0.087 0.000 0.949 30 S CB -0.041 63.146 63.200 -0.023 0.000 0.766 30 S HN -0.515 7.611 8.310 -0.134 0.104 0.517 31 A N -1.214 121.571 122.820 -0.059 0.000 2.218 31 A HA 0.103 4.471 4.320 0.079 0.000 0.209 31 A C 0.451 178.037 177.584 0.004 0.000 1.168 31 A CA 1.037 53.108 52.037 0.057 0.000 0.804 31 A CB 0.458 19.639 19.000 0.302 0.000 0.834 31 A HN -0.174 7.698 8.150 -0.139 0.193 0.482 32 I N -7.930 112.556 120.570 -0.140 0.000 4.050 32 I HA 0.195 4.350 4.170 -0.025 0.000 0.327 32 I C -0.989 175.060 176.117 -0.113 0.000 1.473 32 I CA -0.656 60.571 61.300 -0.122 0.000 1.124 32 I CB 0.920 38.778 38.000 -0.236 0.000 1.129 32 I HN -0.642 7.240 8.210 -0.233 0.189 0.428 33 K N -3.978 116.358 120.400 -0.108 0.000 3.407 33 K HA -0.263 4.007 4.320 -0.083 0.000 0.312 33 K C -0.331 176.187 176.600 -0.136 0.000 1.302 33 K CA 1.658 57.889 56.287 -0.093 0.000 0.931 33 K CB -1.911 30.558 32.500 -0.051 0.000 1.257 33 K HN -0.361 7.767 8.250 -0.104 0.059 0.454 34 M N -3.282 116.208 119.600 -0.182 0.000 2.560 34 M HA 0.274 4.816 4.480 -0.175 -0.168 0.297 34 M C 1.117 177.327 176.300 -0.151 0.000 1.201 34 M CA -2.483 52.719 55.300 -0.164 0.000 0.973 34 M CB -1.142 31.364 32.600 -0.156 0.000 1.401 34 M HN 0.020 8.108 8.290 -0.226 0.067 0.497 35 V N 2.919 122.735 119.914 -0.163 0.000 2.688 35 V HA -0.509 3.551 4.120 -0.100 0.000 0.256 35 V C 0.972 176.989 176.094 -0.128 0.000 1.084 35 V CA 3.355 65.585 62.300 -0.118 0.000 1.103 35 V CB -0.374 31.394 31.823 -0.092 0.000 0.688 35 V HN -0.014 7.993 8.190 -0.160 0.087 0.480 36 Q N -0.139 119.512 119.800 -0.248 0.000 2.234 36 Q HA -0.309 3.880 4.340 -0.252 0.000 0.206 36 Q C 1.532 177.285 176.000 -0.411 0.000 0.980 36 Q CA 2.751 58.326 55.803 -0.379 0.000 0.869 36 Q CB -0.726 27.662 28.738 -0.584 0.000 0.912 36 Q HN 0.381 8.446 8.270 -0.262 0.048 0.436 37 Y N -0.926 119.330 120.300 -0.073 0.000 2.683 37 Y HA 0.196 4.699 4.550 -0.079 0.000 0.297 37 Y C -0.256 175.692 175.900 0.081 0.000 1.147 37 Y CA -1.185 56.887 58.100 -0.046 0.000 1.274 37 Y CB -1.361 37.052 38.460 -0.078 0.000 1.143 37 Y HN -0.350 7.692 8.280 -0.143 0.152 0.527 38 R N 0.155 120.741 120.500 0.143 0.000 2.148 38 R HA -0.278 4.214 4.340 0.253 0.000 0.223 38 R C 0.844 177.245 176.300 0.169 0.000 1.088 38 R CA 3.691 59.892 56.100 0.168 0.000 0.985 38 R CB -0.402 29.941 30.300 0.072 0.000 0.880 38 R HN -0.191 7.925 8.270 0.031 0.173 0.451 39 D N -1.463 119.001 120.400 0.107 0.000 2.301 39 D HA 0.004 4.698 4.640 0.091 0.000 0.206 39 D C 1.447 177.796 176.300 0.083 0.000 0.979 39 D CA 2.807 56.856 54.000 0.082 0.000 0.874 39 D CB -0.073 40.748 40.800 0.036 0.000 0.968 39 D HN 0.019 8.402 8.370 0.072 0.030 0.510 40 S N 0.502 116.241 115.700 0.065 0.000 2.368 40 S HA -0.256 4.205 4.470 -0.014 0.000 0.225 40 S C 1.474 176.050 174.600 -0.040 0.000 1.030 40 S CA 4.108 62.286 58.200 -0.037 0.000 0.999 40 S CB 0.054 63.176 63.200 -0.130 0.000 0.844 40 S HN 0.049 8.319 8.310 0.092 0.094 0.459 41 F N -0.139 119.929 119.950 0.196 0.000 2.187 41 F HA -0.228 4.563 4.527 0.439 0.000 0.295 41 F C 1.510 177.438 175.800 0.214 0.000 1.091 41 F CA 3.246 61.425 58.000 0.298 0.000 1.308 41 F CB -0.110 39.066 39.000 0.293 0.000 1.030 41 F HN -0.809 7.619 8.300 0.213 0.000 0.487 42 L N -1.478 119.935 121.223 0.317 0.000 1.955 42 L HA -0.449 4.003 4.340 0.187 0.000 0.213 42 L C 2.801 179.725 176.870 0.090 0.000 1.072 42 L CA 3.337 58.285 54.840 0.179 0.000 0.755 42 L CB -0.396 41.742 42.059 0.132 0.000 0.888 42 L HN -0.745 7.679 8.230 0.323 0.000 0.432 43 T N -0.733 113.860 114.554 0.065 0.000 2.833 43 T HA -0.288 4.067 4.350 0.007 0.000 0.269 43 T C 1.010 175.695 174.700 -0.025 0.000 1.054 43 T CA 3.050 65.159 62.100 0.016 0.000 1.135 43 T CB -0.078 68.798 68.868 0.013 0.000 0.869 43 T HN -0.186 8.103 8.240 0.082 0.000 0.466 44 A N -1.840 120.973 122.820 -0.013 0.000 2.067 44 A HA -0.100 4.162 4.320 -0.096 0.000 0.219 44 A C 0.194 177.543 177.584 -0.392 0.000 1.158 44 A CA 0.783 52.750 52.037 -0.116 0.000 0.661 44 A CB 0.368 19.409 19.000 0.067 0.000 0.801 44 A HN -0.497 7.576 8.150 0.060 0.114 0.452 45 G N -4.467 104.162 108.800 -0.286 0.000 2.253 45 G HA2 -0.243 3.617 3.960 -0.168 0.000 0.209 45 G HA3 -0.243 3.441 3.960 -0.460 0.000 0.209 45 G C -0.325 174.408 174.900 -0.278 0.000 0.997 45 G CA -0.317 44.584 45.100 -0.333 0.000 0.640 45 G HN -0.387 7.668 8.290 -0.101 0.174 0.496 46 F N 2.816 122.850 119.950 0.140 0.000 2.566 46 F HA 0.121 4.699 4.527 0.086 0.000 0.349 46 F C 0.245 176.119 175.800 0.123 0.000 1.245 46 F CA -1.209 56.873 58.000 0.137 0.000 1.169 46 F CB -2.311 36.820 39.000 0.218 0.000 1.470 46 F HN -0.401 7.638 8.300 -0.322 0.067 0.634 47 T N -1.680 112.990 114.554 0.192 0.000 3.040 47 T HA 0.043 4.491 4.350 0.163 0.000 0.252 47 T C 0.031 174.799 174.700 0.113 0.000 1.064 47 T CA 0.487 62.670 62.100 0.140 0.000 1.110 47 T CB 1.247 70.167 68.868 0.086 0.000 0.921 47 T HN -0.442 7.886 8.240 0.146 0.000 0.480 48 S N 0.022 115.783 115.700 0.102 0.000 2.472 48 S HA 0.340 4.841 4.470 0.053 0.000 0.303 48 S C 0.587 175.195 174.600 0.013 0.000 1.099 48 S CA -1.335 56.899 58.200 0.056 0.000 1.077 48 S CB 2.306 65.533 63.200 0.045 0.000 1.031 48 S HN -0.615 7.772 8.310 0.128 0.000 0.487 49 L N 4.740 125.936 121.223 -0.046 0.000 2.187 49 L HA -0.420 3.763 4.340 -0.262 0.000 0.213 49 L C 0.903 177.677 176.870 -0.160 0.000 1.100 49 L CA 3.633 58.365 54.840 -0.180 0.000 0.765 49 L CB -0.658 41.269 42.059 -0.220 0.000 0.904 49 L HN 0.659 8.880 8.230 -0.015 0.000 0.437 50 Q N -2.630 117.126 119.800 -0.074 0.000 2.248 50 Q HA -0.321 3.974 4.340 -0.075 0.000 0.208 50 Q C 1.330 177.304 176.000 -0.043 0.000 0.984 50 Q CA 2.384 58.154 55.803 -0.055 0.000 0.875 50 Q CB -0.770 27.957 28.738 -0.018 0.000 0.910 50 Q HN 0.069 8.284 8.270 -0.041 0.030 0.433 51 L N -1.957 119.261 121.223 -0.008 0.000 2.307 51 L HA -0.220 4.148 4.340 0.047 0.000 0.211 51 L C 2.169 179.006 176.870 -0.054 0.000 1.099 51 L CA 1.777 56.649 54.840 0.053 0.000 0.816 51 L CB -0.097 42.093 42.059 0.218 0.000 0.952 51 L HN -0.366 7.714 8.230 0.001 0.151 0.455 52 V N -1.830 117.976 119.914 -0.180 0.000 2.719 52 V HA -0.295 3.545 4.120 -0.467 0.000 0.252 52 V C 1.816 177.712 176.094 -0.330 0.000 1.065 52 V CA 3.083 65.161 62.300 -0.370 0.000 1.086 52 V CB -0.070 31.438 31.823 -0.524 0.000 0.700 52 V HN -0.336 7.649 8.190 -0.149 0.115 0.467 53 T N -2.307 112.085 114.554 -0.271 0.000 2.881 53 T HA -0.311 3.875 4.350 -0.274 0.000 0.270 53 T C 0.430 175.046 174.700 -0.141 0.000 1.068 53 T CA 3.309 65.275 62.100 -0.222 0.000 1.131 53 T CB -0.173 68.588 68.868 -0.179 0.000 0.871 53 T HN 0.111 8.180 8.240 -0.239 0.028 0.479 54 Q N -1.023 118.709 119.800 -0.114 0.000 2.211 54 Q HA 0.047 4.353 4.340 -0.056 0.000 0.231 54 Q C -0.757 175.200 176.000 -0.072 0.000 0.865 54 Q CA -1.024 54.738 55.803 -0.067 0.000 0.997 54 Q CB -0.113 28.605 28.738 -0.032 0.000 1.101 54 Q HN -0.623 7.539 8.270 -0.123 0.035 0.468 55 M N -0.238 119.288 119.600 -0.123 0.000 2.705 55 M HA 0.365 4.786 4.480 -0.099 0.000 0.272 55 M C -0.809 175.444 176.300 -0.079 0.000 1.172 55 M CA -0.888 54.333 55.300 -0.132 0.000 0.901 55 M CB 1.266 33.712 32.600 -0.256 0.000 1.516 55 M HN -0.493 7.533 8.290 -0.151 0.173 0.530 56 T N -3.102 111.416 114.554 -0.061 0.000 2.762 56 T HA 0.271 4.592 4.350 -0.048 0.000 0.301 56 T C 0.001 174.685 174.700 -0.025 0.000 1.299 56 T CA -1.866 60.209 62.100 -0.041 0.000 1.005 56 T CB 1.743 70.591 68.868 -0.033 0.000 1.377 56 T HN -0.320 7.880 8.240 -0.068 0.000 0.504 57 S N 0.885 116.569 115.700 -0.027 0.000 2.402 57 S HA -0.394 4.071 4.470 -0.008 0.000 0.233 57 S C 1.504 176.094 174.600 -0.016 0.000 1.030 57 S CA 3.551 61.740 58.200 -0.018 0.000 1.003 57 S CB -0.227 62.957 63.200 -0.026 0.000 0.813 57 S HN 0.448 8.734 8.310 -0.040 0.000 0.477 58 E N 0.832 121.024 120.200 -0.013 0.000 2.051 58 E HA -0.368 3.977 4.350 -0.008 0.000 0.192 58 E C 1.805 178.407 176.600 0.004 0.000 0.991 58 E CA 2.402 58.798 56.400 -0.005 0.000 0.799 58 E CB -0.334 29.367 29.700 0.001 0.000 0.748 58 E HN -0.263 8.063 8.360 -0.017 0.024 0.449 59 D N -0.739 119.665 120.400 0.008 0.000 2.182 59 D HA -0.285 4.397 4.640 0.070 0.000 0.201 59 D C 2.112 178.418 176.300 0.011 0.000 0.986 59 D CA 2.933 56.950 54.000 0.028 0.000 0.847 59 D CB -0.437 40.344 40.800 -0.032 0.000 0.942 59 D HN -0.412 7.871 8.370 -0.003 0.085 0.467 60 L N -2.805 118.408 121.223 -0.016 0.000 2.046 60 L HA -0.265 3.991 4.340 -0.139 0.000 0.208 60 L C 2.153 178.957 176.870 -0.110 0.000 1.077 60 L CA 2.751 57.541 54.840 -0.083 0.000 0.747 60 L CB -0.288 41.733 42.059 -0.063 0.000 0.896 60 L HN -0.942 7.159 8.230 -0.006 0.125 0.432 61 L N -3.848 117.340 121.223 -0.058 0.000 2.376 61 L HA -0.203 4.278 4.340 -0.062 -0.178 0.219 61 L C 2.149 179.001 176.870 -0.029 0.000 1.133 61 L CA 2.126 56.938 54.840 -0.046 0.000 0.816 61 L CB -0.340 41.703 42.059 -0.026 0.000 0.933 61 L HN -0.762 7.358 8.230 -0.038 0.087 0.449 62 R N -1.933 118.561 120.500 -0.010 0.000 2.093 62 R HA -0.212 4.136 4.340 0.012 0.000 0.224 62 R C 1.999 178.303 176.300 0.007 0.000 1.101 62 R CA 2.384 58.494 56.100 0.016 0.000 0.979 62 R CB 0.106 30.443 30.300 0.061 0.000 0.877 62 R HN -0.473 7.629 8.270 -0.008 0.164 0.441 63 I N -8.038 112.520 120.570 -0.021 0.000 2.716 63 I HA -0.077 4.087 4.170 -0.010 0.000 0.259 63 I C 0.052 176.123 176.117 -0.076 0.000 1.172 63 I CA 0.907 62.174 61.300 -0.055 0.000 1.478 63 I CB 0.589 38.496 38.000 -0.155 0.000 1.104 63 I HN -0.597 7.592 8.210 -0.036 0.000 0.439 64 G N -0.970 107.776 108.800 -0.089 0.000 3.505 64 G HA2 -0.178 3.766 3.960 -0.027 0.000 0.210 64 G HA3 -0.178 3.765 3.960 -0.028 0.000 0.210 64 G C -1.083 173.771 174.900 -0.076 0.000 1.047 64 G CA -0.365 44.703 45.100 -0.053 0.000 0.884 64 G HN -0.624 7.581 8.290 -0.102 0.024 0.434 65 I N 4.796 125.240 120.570 -0.210 0.000 2.948 65 I HA -0.247 3.757 4.170 -0.276 0.000 0.284 65 I C -1.005 175.031 176.117 -0.135 0.000 1.181 65 I CA 1.379 62.496 61.300 -0.305 0.000 1.372 65 I CB -0.487 37.167 38.000 -0.576 0.000 1.443 65 I HN -0.304 7.738 8.210 -0.281 0.000 0.554 66 T N 3.424 117.951 114.554 -0.046 0.000 3.296 66 T HA 0.117 4.445 4.350 -0.037 0.000 0.285 66 T C -0.785 173.911 174.700 -0.006 0.000 1.014 66 T CA -1.512 60.574 62.100 -0.022 0.000 0.920 66 T CB 0.282 69.145 68.868 -0.008 0.000 1.143 66 T HN -0.145 8.095 8.240 -0.001 0.000 0.522 67 L N 2.363 123.593 121.223 0.011 0.000 2.259 67 L HA 0.184 4.499 4.340 -0.042 0.000 0.288 67 L C -0.040 176.809 176.870 -0.035 0.000 1.051 67 L CA -1.192 53.636 54.840 -0.019 0.000 0.824 67 L CB 1.164 43.213 42.059 -0.016 0.000 1.206 67 L HN -0.564 7.609 8.230 0.012 0.064 0.429 68 A N 6.672 129.464 122.820 -0.047 0.000 1.986 68 A HA -0.222 4.291 4.320 -0.019 -0.205 0.220 68 A C 2.087 179.651 177.584 -0.033 0.000 1.171 68 A CA 3.000 55.018 52.037 -0.033 0.000 0.640 68 A CB -0.381 18.600 19.000 -0.032 0.000 0.811 68 A HN 0.706 8.826 8.150 -0.050 0.000 0.451 69 G N -5.579 103.169 108.800 -0.086 0.000 2.572 69 G HA2 -0.088 3.852 3.960 -0.033 0.000 0.216 69 G HA3 -0.088 3.785 3.960 -0.144 0.000 0.216 69 G C 0.454 175.351 174.900 -0.006 0.000 1.133 69 G CA 1.066 46.117 45.100 -0.082 0.000 0.791 69 G HN 0.407 8.599 8.290 -0.130 0.020 0.538 70 H N -0.042 119.043 119.070 0.024 0.000 2.418 70 H HA 0.051 4.637 4.556 0.050 0.000 0.300 70 H C 2.120 177.448 175.328 -0.000 0.000 1.041 70 H CA 1.433 57.502 56.048 0.034 0.000 1.364 70 H CB 1.390 31.195 29.762 0.072 0.000 1.439 70 H HN -0.416 7.665 8.280 -0.035 0.179 0.540 71 Q N -0.186 119.675 119.800 0.101 0.000 2.226 71 Q HA -0.361 3.998 4.340 0.032 0.000 0.204 71 Q C 2.020 178.052 176.000 0.053 0.000 0.975 71 Q CA 3.235 59.064 55.803 0.043 0.000 0.866 71 Q CB -0.195 28.547 28.738 0.007 0.000 0.915 71 Q HN 0.489 8.810 8.270 0.085 0.000 0.440 72 K N -1.090 119.344 120.400 0.055 0.000 2.209 72 K HA -0.317 4.024 4.320 0.035 0.000 0.204 72 K C 2.040 178.685 176.600 0.076 0.000 1.048 72 K CA 3.107 59.425 56.287 0.051 0.000 0.940 72 K CB -0.154 32.371 32.500 0.042 0.000 0.729 72 K HN -0.499 7.753 8.250 0.057 0.032 0.451 73 K N -0.741 119.716 120.400 0.094 0.000 2.099 73 K HA -0.144 4.244 4.320 0.113 0.000 0.203 73 K C 1.952 178.629 176.600 0.129 0.000 1.047 73 K CA 2.497 58.847 56.287 0.106 0.000 0.963 73 K CB 0.141 32.694 32.500 0.090 0.000 0.759 73 K HN -0.547 7.613 8.250 0.100 0.150 0.451 74 I N 0.293 120.931 120.570 0.113 0.000 2.076 74 I HA -0.575 3.729 4.170 0.223 0.000 0.237 74 I C 1.807 178.067 176.117 0.238 0.000 1.059 74 I CA 4.198 65.613 61.300 0.192 0.000 1.317 74 I CB -0.076 38.020 38.000 0.160 0.000 1.037 74 I HN -0.659 7.603 8.210 0.087 0.000 0.398 75 L N -2.736 118.566 121.223 0.131 0.000 2.043 75 L HA -0.550 3.828 4.340 0.063 0.000 0.212 75 L C 1.988 178.910 176.870 0.087 0.000 1.075 75 L CA 3.548 58.431 54.840 0.071 0.000 0.752 75 L CB -0.951 41.110 42.059 0.003 0.000 0.891 75 L HN -0.030 8.261 8.230 0.101 0.000 0.432 76 N N -2.743 116.024 118.700 0.113 0.000 2.272 76 N HA -0.327 4.479 4.740 0.110 0.000 0.185 76 N C 1.943 177.556 175.510 0.173 0.000 1.014 76 N CA 3.305 56.436 53.050 0.135 0.000 0.870 76 N CB 0.016 38.589 38.487 0.144 0.000 0.975 76 N HN -0.310 8.126 8.380 0.110 0.010 0.433 77 S N 0.341 116.186 115.700 0.242 0.000 2.371 77 S HA -0.054 4.622 4.470 0.344 0.000 0.219 77 S C 1.420 176.067 174.600 0.078 0.000 1.040 77 S CA 2.712 61.099 58.200 0.312 0.000 0.958 77 S CB 0.356 63.931 63.200 0.625 0.000 0.860 77 S HN -0.302 8.003 8.310 0.257 0.159 0.487 78 I N 3.010 123.610 120.570 0.050 0.000 2.151 78 I HA -0.678 3.285 4.170 -0.345 0.000 0.243 78 I C 1.077 177.146 176.117 -0.080 0.000 1.080 78 I CA 4.965 66.183 61.300 -0.138 0.000 1.339 78 I CB -0.327 37.613 38.000 -0.100 0.000 1.039 78 I HN 0.386 8.713 8.210 0.196 0.000 0.409 79 H N 0.343 119.333 119.070 -0.134 0.000 2.319 79 H HA -0.459 4.019 4.556 -0.130 0.000 0.297 79 H C 2.402 177.588 175.328 -0.237 0.000 1.097 79 H CA 3.818 59.778 56.048 -0.148 0.000 1.285 79 H CB 0.402 30.103 29.762 -0.102 0.000 1.368 79 H HN -0.063 8.284 8.280 0.112 0.000 0.495 80 S N -1.118 114.385 115.700 -0.328 0.000 2.428 80 S HA -0.223 3.873 4.470 -0.623 0.000 0.230 80 S C 2.058 176.308 174.600 -0.584 0.000 1.014 80 S CA 3.282 61.040 58.200 -0.737 0.000 0.957 80 S CB -0.442 61.733 63.200 -1.708 0.000 0.784 80 S HN -0.612 7.495 8.310 -0.209 0.078 0.499 81 M N 2.445 121.838 119.600 -0.345 0.000 2.064 81 M HA -0.412 4.010 4.480 -0.097 0.000 0.260 81 M C 1.323 177.519 176.300 -0.174 0.000 1.073 81 M CA 4.536 59.721 55.300 -0.192 0.000 1.124 81 M CB 0.147 32.605 32.600 -0.238 0.000 1.326 81 M HN 0.228 8.201 8.290 -0.294 0.141 0.410 82 R N -2.403 117.989 120.500 -0.181 0.000 2.117 82 R HA -0.298 3.967 4.340 -0.124 0.000 0.243 82 R C 2.119 178.334 176.300 -0.142 0.000 1.143 82 R CA 2.872 58.887 56.100 -0.142 0.000 0.968 82 R CB -0.821 29.410 30.300 -0.115 0.000 0.863 82 R HN -0.065 8.091 8.270 -0.191 0.000 0.444 83 V N -1.431 118.365 119.914 -0.195 0.000 2.270 83 V HA -0.334 3.692 4.120 -0.156 0.000 0.245 83 V C 1.489 177.508 176.094 -0.124 0.000 1.043 83 V CA 2.554 64.745 62.300 -0.182 0.000 1.014 83 V CB -0.277 31.395 31.823 -0.252 0.000 0.645 83 V HN -0.834 7.193 8.190 -0.246 0.016 0.447 84 Q N -2.264 117.464 119.800 -0.119 0.000 1.922 84 Q HA -0.104 4.214 4.340 -0.037 0.000 0.201 84 Q C 1.284 177.259 176.000 -0.041 0.000 0.979 84 Q CA 1.924 57.697 55.803 -0.050 0.000 0.841 84 Q CB 1.151 29.896 28.738 0.012 0.000 0.903 84 Q HN -0.452 7.715 8.270 -0.172 0.000 0.431 85 I N -6.462 114.084 120.570 -0.040 0.000 3.156 85 I HA 0.116 4.269 4.170 -0.028 0.000 0.306 85 I C -0.520 175.566 176.117 -0.051 0.000 1.048 85 I CA -0.512 60.766 61.300 -0.036 0.000 1.207 85 I CB 1.145 39.130 38.000 -0.026 0.000 1.456 85 I HN -0.421 7.764 8.210 -0.041 0.000 0.616 86 S N -1.396 114.279 115.700 -0.042 0.000 3.432 86 S HA -0.268 4.182 4.470 -0.033 0.000 0.521 86 S C -0.967 173.608 174.600 -0.042 0.000 0.696 86 S CA 0.092 58.267 58.200 -0.042 0.000 1.382 86 S CB 0.098 63.265 63.200 -0.055 0.000 0.981 86 S HN 0.130 8.420 8.310 -0.032 0.000 0.813 87 Q N 4.246 124.027 119.800 -0.032 0.000 2.431 87 Q HA -0.049 4.270 4.340 -0.036 0.000 0.234 87 Q C -0.277 175.706 176.000 -0.028 0.000 1.203 87 Q CA 0.487 56.272 55.803 -0.030 0.000 0.902 87 Q CB -0.288 28.436 28.738 -0.023 0.000 1.455 87 Q HN 0.227 8.481 8.270 -0.027 0.000 0.515 88 S N 4.778 120.458 115.700 -0.033 0.000 2.080 88 S HA 0.331 4.788 4.470 -0.022 0.000 0.162 88 S C -1.230 173.354 174.600 -0.028 0.000 1.618 88 S CA -2.143 56.040 58.200 -0.028 0.000 1.200 88 S CB 0.067 63.249 63.200 -0.030 0.000 1.135 88 S HN -0.196 8.090 8.310 -0.041 0.000 0.455 89 P HA 0.114 4.518 4.420 -0.027 0.000 0.282 89 P C -0.967 176.323 177.300 -0.017 0.000 1.286 89 P CA -0.401 62.686 63.100 -0.022 0.000 0.777 89 P CB 0.430 32.118 31.700 -0.019 0.000 1.184 90 T N 0.113 114.657 114.554 -0.015 0.000 2.940 90 T HA -0.173 4.171 4.350 -0.011 0.000 0.309 90 T C -0.075 174.620 174.700 -0.009 0.000 1.056 90 T CA 0.879 62.972 62.100 -0.011 0.000 1.137 90 T CB 0.106 68.967 68.868 -0.010 0.000 0.976 90 T HN 0.023 8.253 8.240 -0.017 0.000 0.547 91 A N 7.028 129.844 122.820 -0.007 0.000 2.011 91 A HA 0.087 4.404 4.320 -0.006 0.000 0.204 91 A C 0.270 177.851 177.584 -0.004 0.000 1.520 91 A CA 0.206 52.239 52.037 -0.005 0.000 0.819 91 A CB 0.201 19.198 19.000 -0.005 0.000 1.087 91 A HN 0.255 8.401 8.150 -0.007 0.000 0.526 92 M N 2.048 121.646 119.600 -0.003 0.000 2.685 92 M HA -0.094 4.384 4.480 -0.002 0.000 0.316 92 M C -1.175 175.123 176.300 -0.003 0.000 1.523 92 M CA 0.038 55.336 55.300 -0.002 0.000 1.472 92 M CB -1.100 31.499 32.600 -0.002 0.000 1.525 92 M HN -0.183 8.105 8.290 -0.003 0.000 0.471 93 A N 3.174 125.992 122.820 -0.003 0.000 2.524 93 A HA 0.253 4.571 4.320 -0.003 0.000 0.303 93 A C -1.731 175.852 177.584 -0.003 0.000 1.195 93 A CA -0.643 51.392 52.037 -0.003 0.000 0.651 93 A CB 1.417 20.414 19.000 -0.004 0.000 1.323 93 A HN -0.096 8.052 8.150 -0.003 0.000 0.479 94 S N -2.056 113.643 115.700 -0.003 0.000 3.769 94 S HA -0.232 4.236 4.470 -0.003 0.000 0.656 94 S C 0.409 175.008 174.600 -0.002 0.000 1.960 94 S CA 0.683 58.881 58.200 -0.003 0.000 2.104 94 S CB 0.366 63.565 63.200 -0.003 0.000 0.328 94 S HN 0.201 8.509 8.310 -0.003 0.000 1.640 95 G N 0.001 108.800 108.800 -0.002 0.000 2.634 95 G HA2 0.154 4.113 3.960 -0.001 0.000 0.255 95 G HA3 0.154 4.113 3.960 -0.001 0.000 0.255 95 G C -1.108 173.791 174.900 -0.001 0.000 1.205 95 G CA -1.171 43.928 45.100 -0.002 0.000 0.884 95 G HN 0.206 8.495 8.290 -0.002 0.000 0.549 96 P HA -0.041 4.378 4.420 -0.001 0.000 0.223 96 P C -1.071 176.228 177.300 -0.001 0.000 1.151 96 P CA 0.572 63.672 63.100 -0.001 0.000 0.787 96 P CB 0.654 32.354 31.700 -0.001 0.000 0.788 97 S N -0.813 114.887 115.700 -0.001 0.000 2.736 97 S HA 0.278 4.747 4.470 -0.001 0.000 0.285 97 S C -0.502 174.097 174.600 -0.001 0.000 1.163 97 S CA -0.232 57.967 58.200 -0.001 0.000 1.025 97 S CB 1.812 65.012 63.200 -0.001 0.000 1.030 97 S HN -0.445 7.826 8.310 -0.001 0.038 0.486 98 S N 3.699 119.398 115.700 -0.001 0.000 3.552 98 S HA 0.135 4.605 4.470 -0.001 0.000 0.251 98 S C -1.018 173.581 174.600 -0.001 0.000 1.119 98 S CA 0.238 58.437 58.200 -0.001 0.000 0.830 98 S CB 0.539 63.738 63.200 -0.002 0.000 0.946 98 S HN 0.347 8.656 8.310 -0.001 0.000 0.470 99 G N 0.000 108.799 108.800 -0.001 0.000 5.446 99 G HA2 0.000 nan 3.960 nan 0.000 0.244 99 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 99 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 99 G HN 0.000 8.289 8.290 -0.001 0.000 0.925