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 3oq9_1_L DATA FIRST_RESID 93 DATA SEQUENCE GEEDLCAAFN VICDNVGKDW RRLARQLKVS DTKIDSIEDR YPRNLTERVR DATA SEQUENCE ESLRIWKNTE KENATVAHLV GALRSCQMNL VADLVQEVQQ AR 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 93 G HA2 0.000 nan 3.960 nan 0.000 0.244 93 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 93 G C 0.000 174.909 174.900 0.015 0.000 0.946 93 G CA 0.000 45.107 45.100 0.012 0.000 0.502 94 E N 0.808 121.020 120.200 0.020 0.000 2.060 94 E HA 0.074 4.424 4.350 0.000 0.000 0.189 94 E C 2.030 178.646 176.600 0.026 0.000 0.974 94 E CA 1.014 57.435 56.400 0.035 0.000 0.808 94 E CB 0.135 29.858 29.700 0.039 0.000 0.768 94 E HN 0.560 nan 8.360 nan 0.000 0.453 95 E N 0.962 121.168 120.200 0.010 0.000 2.285 95 E HA -0.110 4.240 4.350 0.000 0.000 0.194 95 E C 1.373 177.954 176.600 -0.032 0.000 0.997 95 E CA 0.419 56.820 56.400 0.002 0.000 0.845 95 E CB 0.118 29.821 29.700 0.004 0.000 0.782 95 E HN 0.190 nan 8.360 nan 0.000 0.491 96 D N 1.268 121.641 120.400 -0.045 0.000 2.078 96 D HA -0.123 4.517 4.640 0.000 0.000 0.193 96 D C 2.110 178.312 176.300 -0.164 0.000 0.990 96 D CA 0.888 54.844 54.000 -0.074 0.000 0.827 96 D CB -0.178 40.591 40.800 -0.052 0.000 0.975 96 D HN 0.140 nan 8.370 nan 0.000 0.451 97 L N 0.499 121.596 121.223 -0.209 0.000 2.127 97 L HA -0.209 4.131 4.340 0.000 0.000 0.211 97 L C 2.749 179.147 176.870 -0.787 0.000 1.089 97 L CA 0.694 55.213 54.840 -0.536 0.000 0.757 97 L CB -0.416 41.449 42.059 -0.323 0.000 0.899 97 L HN 0.149 nan 8.230 nan 0.000 0.434 98 C N -0.260 118.904 119.300 -0.226 0.000 2.436 98 C HA -0.157 4.304 4.460 0.000 0.000 0.277 98 C C 3.165 178.141 174.990 -0.023 0.000 1.241 98 C CA 0.810 59.839 59.018 0.019 0.000 1.721 98 C CB -1.044 26.735 27.740 0.065 0.000 2.043 98 C HN 0.633 nan 8.230 nan 0.000 0.472 99 A N 0.378 123.155 122.820 -0.071 0.000 1.933 99 A HA 0.051 4.371 4.320 0.000 0.000 0.218 99 A C 2.323 179.864 177.584 -0.072 0.000 1.175 99 A CA 2.134 54.142 52.037 -0.048 0.000 0.628 99 A CB -0.815 18.157 19.000 -0.048 0.000 0.814 99 A HN 0.597 nan 8.150 nan 0.000 0.444 100 A N -0.991 121.724 122.820 -0.176 0.000 1.898 100 A HA 0.086 4.406 4.320 0.000 0.000 0.216 100 A C 1.857 179.398 177.584 -0.072 0.000 1.181 100 A CA 1.411 53.344 52.037 -0.174 0.000 0.620 100 A CB -0.700 18.132 19.000 -0.280 0.000 0.819 100 A HN 0.419 nan 8.150 nan 0.000 0.442 101 F N 1.296 121.257 119.950 0.017 0.000 2.161 101 F HA -0.162 4.365 4.527 0.001 0.000 0.300 101 F C 2.227 178.028 175.800 0.002 0.000 1.089 101 F CA 1.007 59.016 58.000 0.015 0.000 1.282 101 F CB -0.867 38.154 39.000 0.034 0.000 1.010 101 F HN 0.263 nan 8.300 nan 0.000 0.485 102 N N 0.278 119.082 118.700 0.173 0.000 2.188 102 N HA -0.115 4.626 4.740 0.000 0.000 0.184 102 N C 2.118 177.660 175.510 0.053 0.000 1.018 102 N CA 1.340 54.444 53.050 0.090 0.000 0.858 102 N CB -0.601 37.921 38.487 0.058 0.000 0.989 102 N HN 0.172 nan 8.380 nan 0.000 0.426 103 V N 1.780 121.717 119.914 0.039 0.000 2.379 103 V HA -0.094 4.026 4.120 0.000 0.000 0.245 103 V C 2.319 178.430 176.094 0.029 0.000 1.044 103 V CA 0.993 63.305 62.300 0.020 0.000 1.036 103 V CB -0.302 31.523 31.823 0.002 0.000 0.664 103 V HN 0.172 nan 8.190 nan 0.000 0.453 104 I N -0.540 120.062 120.570 0.052 0.000 2.163 104 I HA -0.238 3.932 4.170 0.000 0.000 0.240 104 I C 2.665 178.812 176.117 0.050 0.000 1.081 104 I CA 1.441 62.774 61.300 0.055 0.000 1.353 104 I CB -0.591 37.464 38.000 0.091 0.000 1.054 104 I HN 0.329 nan 8.210 nan 0.000 0.407 105 C N 0.948 120.286 119.300 0.063 0.000 2.398 105 C HA -0.214 4.246 4.460 0.000 0.000 0.276 105 C C 1.865 176.856 174.990 0.001 0.000 1.222 105 C CA 0.906 59.938 59.018 0.024 0.000 1.746 105 C CB -1.063 26.691 27.740 0.022 0.000 2.039 105 C HN 0.496 nan 8.230 nan 0.000 0.470 106 D N 0.053 120.458 120.400 0.007 0.000 2.344 106 D HA 0.018 4.658 4.640 0.000 0.000 0.242 106 D C 0.960 177.260 176.300 -0.000 0.000 1.159 106 D CA 0.613 54.610 54.000 -0.005 0.000 0.859 106 D CB -0.323 40.475 40.800 -0.003 0.000 0.925 106 D HN 0.575 nan 8.370 nan 0.000 0.510 107 N N -1.126 117.578 118.700 0.006 0.000 1.952 107 N HA -0.046 4.694 4.740 0.000 0.000 0.231 107 N C 1.234 176.754 175.510 0.017 0.000 1.378 107 N CA 0.112 53.167 53.050 0.009 0.000 0.828 107 N CB 0.449 38.941 38.487 0.009 0.000 1.097 107 N HN -0.167 nan 8.380 nan 0.000 0.476 108 V N 0.189 120.120 119.914 0.027 0.000 2.251 108 V HA 0.283 4.403 4.120 0.000 0.000 0.233 108 V C 1.895 178.025 176.094 0.061 0.000 1.041 108 V CA 1.716 64.046 62.300 0.050 0.000 1.000 108 V CB -1.252 30.619 31.823 0.081 0.000 0.643 108 V HN 0.496 nan 8.190 nan 0.000 0.460 109 G N -0.522 108.314 108.800 0.060 0.000 2.514 109 G HA2 -0.334 3.627 3.960 0.000 0.000 0.265 109 G HA3 -0.334 3.627 3.960 0.000 0.000 0.265 109 G C 0.758 175.771 174.900 0.188 0.000 1.150 109 G CA 0.587 45.720 45.100 0.055 0.000 0.959 109 G HN 0.353 nan 8.290 nan 0.000 0.556 110 K N 0.219 120.716 120.400 0.163 0.000 2.126 110 K HA -0.255 4.065 4.320 0.000 0.000 0.224 110 K C 1.168 177.945 176.600 0.294 0.000 0.816 110 K CA 2.376 58.788 56.287 0.207 0.000 0.984 110 K CB -0.651 31.912 32.500 0.106 0.000 0.652 110 K HN 0.608 nan 8.250 nan 0.000 0.702 111 D N 0.715 121.208 120.400 0.154 0.000 2.977 111 D HA -0.065 4.576 4.640 0.000 0.000 0.241 111 D C 1.397 177.753 176.300 0.093 0.000 1.206 111 D CA 0.140 54.180 54.000 0.066 0.000 0.902 111 D CB -0.732 40.075 40.800 0.011 0.000 1.131 111 D HN 0.436 nan 8.370 nan 0.000 0.447 112 W N 0.901 122.197 121.300 -0.007 0.000 2.353 112 W HA -0.144 4.516 4.660 -0.000 0.000 0.319 112 W C 1.532 178.046 176.519 -0.008 0.000 1.207 112 W CA 0.219 57.559 57.345 -0.008 0.000 1.291 112 W CB -1.160 28.300 29.460 0.001 0.000 1.159 112 W HN 0.017 nan 8.180 nan 0.000 0.478 113 R N 0.645 120.581 120.500 -0.940 0.000 2.133 113 R HA -0.185 4.155 4.340 0.000 0.000 0.247 113 R C 2.583 178.669 176.300 -0.356 0.000 1.151 113 R CA 2.367 57.950 56.100 -0.861 0.000 0.971 113 R CB -0.410 29.219 30.300 -1.118 0.000 0.866 113 R HN 0.269 nan 8.270 nan 0.000 0.447 114 R N 0.160 120.509 120.500 -0.253 0.000 2.083 114 R HA -0.172 4.168 4.340 0.000 0.000 0.237 114 R C 2.330 178.573 176.300 -0.095 0.000 1.137 114 R CA 1.399 57.415 56.100 -0.139 0.000 0.951 114 R CB -0.495 29.749 30.300 -0.093 0.000 0.851 114 R HN 0.127 nan 8.270 nan 0.000 0.434 115 L N 0.804 121.988 121.223 -0.065 0.000 2.017 115 L HA -0.123 4.217 4.340 0.000 0.000 0.208 115 L C 2.265 179.109 176.870 -0.042 0.000 1.073 115 L CA 2.021 56.836 54.840 -0.042 0.000 0.745 115 L CB -0.775 41.288 42.059 0.007 0.000 0.894 115 L HN 0.159 nan 8.230 nan 0.000 0.432 116 A N -0.138 122.671 122.820 -0.018 0.000 1.873 116 A HA -0.287 4.033 4.320 0.000 0.000 0.218 116 A C 2.407 179.991 177.584 -0.001 0.000 1.193 116 A CA 2.257 54.301 52.037 0.012 0.000 0.629 116 A CB -0.694 18.308 19.000 0.004 0.000 0.826 116 A HN 0.537 nan 8.150 nan 0.000 0.447 117 R N -1.110 119.365 120.500 -0.041 0.000 2.091 117 R HA -0.156 4.184 4.340 0.000 0.000 0.238 117 R C 2.336 178.637 176.300 0.001 0.000 1.136 117 R CA 1.435 57.521 56.100 -0.022 0.000 0.959 117 R CB -0.377 29.892 30.300 -0.051 0.000 0.856 117 R HN 0.545 nan 8.270 nan 0.000 0.437 118 Q N 0.629 120.414 119.800 -0.025 0.000 2.170 118 Q HA -0.073 4.267 4.340 0.000 0.000 0.203 118 Q C 1.841 177.841 176.000 -0.001 0.000 0.976 118 Q CA 1.113 56.898 55.803 -0.029 0.000 0.858 118 Q CB -0.064 28.625 28.738 -0.082 0.000 0.907 118 Q HN 0.408 nan 8.270 nan 0.000 0.433 119 L N 0.749 121.968 121.223 -0.006 0.000 2.660 119 L HA 0.056 4.396 4.340 0.000 0.000 0.238 119 L C 0.097 177.153 176.870 0.311 0.000 1.161 119 L CA -0.010 54.864 54.840 0.057 0.000 0.937 119 L CB -0.219 41.758 42.059 -0.137 0.000 1.122 119 L HN 0.124 nan 8.230 nan 0.000 0.435 120 K N -0.153 120.365 120.400 0.196 0.000 3.148 120 K HA -0.158 4.162 4.320 0.000 0.000 0.267 120 K C -0.537 176.160 176.600 0.163 0.000 0.996 120 K CA 0.055 56.445 56.287 0.172 0.000 0.737 120 K CB -1.562 31.057 32.500 0.199 0.000 1.308 120 K HN 0.093 nan 8.250 nan 0.000 0.470 121 V N 2.234 122.228 119.914 0.134 0.000 2.333 121 V HA 0.082 4.202 4.120 0.000 0.000 0.274 121 V C 0.779 176.911 176.094 0.064 0.000 1.028 121 V CA -0.360 62.010 62.300 0.117 0.000 0.851 121 V CB 1.361 33.262 31.823 0.130 0.000 1.000 121 V HN 0.484 nan 8.190 nan 0.000 0.456 122 S N 3.011 118.744 115.700 0.054 0.000 2.554 122 S HA -0.033 4.438 4.470 0.000 0.000 0.290 122 S C 0.752 175.364 174.600 0.020 0.000 1.309 122 S CA -0.208 58.011 58.200 0.031 0.000 1.047 122 S CB 0.528 63.744 63.200 0.027 0.000 0.828 122 S HN 0.719 nan 8.310 nan 0.000 0.509 123 D N 1.755 122.157 120.400 0.003 0.000 2.269 123 D HA -0.065 4.575 4.640 0.000 0.000 0.208 123 D C 2.179 178.480 176.300 0.002 0.000 0.963 123 D CA 1.613 55.608 54.000 -0.009 0.000 0.864 123 D CB -0.724 40.062 40.800 -0.024 0.000 0.936 123 D HN 0.911 nan 8.370 nan 0.000 0.505 124 T N -0.463 114.095 114.554 0.007 0.000 2.778 124 T HA -0.182 4.168 4.350 0.000 0.000 0.269 124 T C 1.813 176.521 174.700 0.014 0.000 1.050 124 T CA 1.075 63.180 62.100 0.008 0.000 1.137 124 T CB -0.070 68.802 68.868 0.008 0.000 0.860 124 T HN 0.163 nan 8.240 nan 0.000 0.468 125 K N 0.740 121.154 120.400 0.023 0.000 2.078 125 K HA 0.316 4.637 4.320 0.000 0.000 0.203 125 K C 2.385 179.013 176.600 0.048 0.000 1.043 125 K CA 0.852 57.159 56.287 0.033 0.000 0.960 125 K CB -0.262 32.264 32.500 0.044 0.000 0.761 125 K HN 0.262 nan 8.250 nan 0.000 0.448 126 I N 2.142 122.741 120.570 0.049 0.000 2.300 126 I HA -0.332 3.838 4.170 0.000 0.000 0.252 126 I C 2.179 178.341 176.117 0.075 0.000 1.119 126 I CA 1.192 62.532 61.300 0.066 0.000 1.384 126 I CB -0.406 37.583 38.000 -0.019 0.000 1.062 126 I HN 0.250 nan 8.210 nan 0.000 0.426 127 D N 0.870 121.292 120.400 0.037 0.000 2.087 127 D HA -0.152 4.488 4.640 0.000 0.000 0.192 127 D C 2.296 178.625 176.300 0.047 0.000 0.993 127 D CA 1.801 55.823 54.000 0.037 0.000 0.828 127 D CB -0.048 40.761 40.800 0.015 0.000 0.968 127 D HN 0.159 nan 8.370 nan 0.000 0.448 128 S N 0.009 115.724 115.700 0.025 0.000 2.372 128 S HA -0.201 4.269 4.470 0.000 0.000 0.227 128 S C 2.233 176.825 174.600 -0.015 0.000 1.044 128 S CA 1.121 59.319 58.200 -0.004 0.000 1.050 128 S CB -0.400 62.791 63.200 -0.014 0.000 0.901 128 S HN 0.367 nan 8.310 nan 0.000 0.447 129 I N 1.335 121.929 120.570 0.040 0.000 2.286 129 I HA -0.183 3.987 4.170 0.000 0.000 0.248 129 I C 2.575 178.733 176.117 0.068 0.000 1.115 129 I CA 1.205 62.533 61.300 0.046 0.000 1.392 129 I CB -0.441 37.666 38.000 0.180 0.000 1.065 129 I HN 0.358 nan 8.210 nan 0.000 0.418 130 E N 0.652 120.958 120.200 0.178 0.000 2.077 130 E HA -0.272 4.078 4.350 0.000 0.000 0.193 130 E C 1.629 178.265 176.600 0.060 0.000 0.989 130 E CA 1.692 58.212 56.400 0.201 0.000 0.800 130 E CB -0.104 29.740 29.700 0.239 0.000 0.746 130 E HN 0.484 nan 8.360 nan 0.000 0.452 131 D N 0.578 120.988 120.400 0.017 0.000 2.095 131 D HA -0.179 4.461 4.640 0.000 0.000 0.192 131 D C 1.978 178.217 176.300 -0.101 0.000 0.990 131 D CA 1.608 55.590 54.000 -0.030 0.000 0.836 131 D CB 0.117 40.895 40.800 -0.038 0.000 0.979 131 D HN -0.028 nan 8.370 nan 0.000 0.447 132 R N -1.217 119.150 120.500 -0.223 0.000 2.113 132 R HA -0.184 4.156 4.340 0.000 0.000 0.244 132 R C 0.624 176.635 176.300 -0.481 0.000 1.142 132 R CA 1.272 57.100 56.100 -0.453 0.000 0.953 132 R CB -0.497 29.352 30.300 -0.753 0.000 0.860 132 R HN 0.374 nan 8.270 nan 0.000 0.438 133 Y N 0.576 120.858 120.300 -0.031 0.000 2.723 133 Y HA 0.253 4.803 4.550 0.000 0.000 0.374 133 Y C -1.649 174.208 175.900 -0.070 0.000 1.062 133 Y CA -3.247 54.818 58.100 -0.059 0.000 1.321 133 Y CB 0.276 38.682 38.460 -0.090 0.000 1.405 133 Y HN 0.050 nan 8.280 nan 0.000 0.583 134 P HA -0.179 nan 4.420 nan 0.000 0.219 134 P C 1.068 178.381 177.300 0.022 0.000 1.146 134 P CA 1.402 64.523 63.100 0.034 0.000 0.808 134 P CB 0.556 32.273 31.700 0.027 0.000 0.779 135 R N -0.328 120.195 120.500 0.038 0.000 2.078 135 R HA 0.017 4.357 4.340 0.000 0.000 0.224 135 R C 0.887 177.168 176.300 -0.032 0.000 1.149 135 R CA 0.857 56.961 56.100 0.007 0.000 0.916 135 R CB -0.561 29.747 30.300 0.013 0.000 0.821 135 R HN 0.224 nan 8.270 nan 0.000 0.434 136 N N 1.370 120.038 118.700 -0.055 0.000 2.426 136 N HA 0.028 4.768 4.740 0.000 0.000 0.275 136 N C 0.461 175.870 175.510 -0.170 0.000 1.019 136 N CA -0.129 52.856 53.050 -0.109 0.000 0.941 136 N CB 2.014 40.423 38.487 -0.129 0.000 1.123 136 N HN 0.028 nan 8.380 nan 0.000 0.486 137 L N 3.360 124.467 121.223 -0.193 0.000 2.201 137 L HA -0.109 4.231 4.340 0.000 0.000 0.212 137 L C 2.239 178.926 176.870 -0.305 0.000 1.105 137 L CA 1.799 56.447 54.840 -0.319 0.000 0.775 137 L CB -0.870 41.039 42.059 -0.251 0.000 0.913 137 L HN 0.729 nan 8.230 nan 0.000 0.440 138 T N -3.637 110.800 114.554 -0.196 0.000 2.821 138 T HA -0.143 4.207 4.350 0.000 0.000 0.267 138 T C 1.598 176.196 174.700 -0.170 0.000 1.046 138 T CA 1.292 63.299 62.100 -0.154 0.000 1.139 138 T CB -0.455 68.345 68.868 -0.115 0.000 0.871 138 T HN 0.509 nan 8.240 nan 0.000 0.454 139 E N 1.489 121.560 120.200 -0.215 0.000 2.016 139 E HA -0.068 4.283 4.350 0.000 0.000 0.190 139 E C 2.663 179.171 176.600 -0.153 0.000 0.985 139 E CA 0.686 56.922 56.400 -0.273 0.000 0.802 139 E CB -0.263 29.133 29.700 -0.505 0.000 0.762 139 E HN 0.516 nan 8.360 nan 0.000 0.448 140 R N 0.913 121.340 120.500 -0.121 0.000 2.136 140 R HA -0.192 4.148 4.340 0.000 0.000 0.242 140 R C 2.576 178.821 176.300 -0.092 0.000 1.131 140 R CA 1.826 57.860 56.100 -0.110 0.000 0.937 140 R CB -1.138 28.830 30.300 -0.553 0.000 0.863 140 R HN 0.062 nan 8.270 nan 0.000 0.435 141 V N 1.030 120.841 119.914 -0.171 0.000 2.220 141 V HA -0.348 3.772 4.120 0.000 0.000 0.250 141 V C 2.603 178.695 176.094 -0.003 0.000 1.056 141 V CA 2.345 64.638 62.300 -0.012 0.000 1.016 141 V CB -0.686 31.122 31.823 -0.026 0.000 0.639 141 V HN 0.393 nan 8.190 nan 0.000 0.446 142 R N -0.081 120.385 120.500 -0.057 0.000 2.154 142 R HA -0.315 4.025 4.340 0.000 0.000 0.236 142 R C 2.341 178.576 176.300 -0.109 0.000 1.121 142 R CA 2.606 58.642 56.100 -0.107 0.000 0.915 142 R CB -0.574 29.660 30.300 -0.111 0.000 0.856 142 R HN 0.547 nan 8.270 nan 0.000 0.431 143 E N 0.334 120.515 120.200 -0.031 0.000 2.095 143 E HA -0.262 4.088 4.350 0.000 0.000 0.212 143 E C 1.839 178.460 176.600 0.036 0.000 1.044 143 E CA 2.578 59.000 56.400 0.036 0.000 0.857 143 E CB -0.444 29.356 29.700 0.167 0.000 0.764 143 E HN 0.437 nan 8.360 nan 0.000 0.462 144 S N 0.144 115.895 115.700 0.084 0.000 2.390 144 S HA -0.269 4.201 4.470 0.000 0.000 0.234 144 S C 2.052 176.711 174.600 0.098 0.000 1.063 144 S CA 1.805 60.082 58.200 0.127 0.000 1.108 144 S CB -0.699 62.613 63.200 0.186 0.000 0.975 144 S HN 0.298 nan 8.310 nan 0.000 0.442 145 L N 0.695 121.921 121.223 0.005 0.000 2.046 145 L HA -0.120 4.220 4.340 0.000 0.000 0.208 145 L C 2.844 179.689 176.870 -0.042 0.000 1.077 145 L CA 1.366 56.184 54.840 -0.038 0.000 0.747 145 L CB -0.482 41.385 42.059 -0.320 0.000 0.896 145 L HN 0.247 nan 8.230 nan 0.000 0.432 146 R N 0.644 121.032 120.500 -0.188 0.000 2.094 146 R HA -0.195 4.146 4.340 0.000 0.000 0.239 146 R C 2.346 178.665 176.300 0.032 0.000 1.137 146 R CA 1.801 57.829 56.100 -0.119 0.000 0.943 146 R CB -0.335 29.907 30.300 -0.096 0.000 0.850 146 R HN 0.287 nan 8.270 nan 0.000 0.433 147 I N -0.823 119.789 120.570 0.070 0.000 2.248 147 I HA -0.322 3.848 4.170 0.000 0.000 0.248 147 I C 2.177 178.363 176.117 0.116 0.000 1.107 147 I CA 1.412 62.762 61.300 0.084 0.000 1.373 147 I CB -0.430 37.629 38.000 0.099 0.000 1.055 147 I HN 0.432 nan 8.210 nan 0.000 0.418 148 W N 2.277 123.592 121.300 0.025 0.000 2.358 148 W HA -0.234 4.426 4.660 0.000 0.000 0.303 148 W C 2.595 179.163 176.519 0.082 0.000 1.208 148 W CA 1.679 59.063 57.345 0.065 0.000 1.274 148 W CB -0.083 29.436 29.460 0.098 0.000 1.138 148 W HN -0.075 nan 8.180 nan 0.000 0.515 149 K N -0.021 120.450 120.400 0.119 0.000 2.211 149 K HA -0.150 4.170 4.320 0.000 0.000 0.203 149 K C 1.510 178.028 176.600 -0.137 0.000 1.050 149 K CA 1.447 57.709 56.287 -0.041 0.000 0.945 149 K CB -0.343 32.292 32.500 0.225 0.000 0.732 149 K HN 0.119 nan 8.250 nan 0.000 0.451 150 N N -0.058 118.592 118.700 -0.084 0.000 2.446 150 N HA -0.048 4.692 4.740 0.000 0.000 0.179 150 N C 1.113 176.554 175.510 -0.114 0.000 1.054 150 N CA 0.949 53.955 53.050 -0.075 0.000 0.905 150 N CB 0.225 38.694 38.487 -0.029 0.000 0.973 150 N HN 0.175 nan 8.380 nan 0.000 0.448 151 T N 0.602 115.049 114.554 -0.179 0.000 2.942 151 T HA 0.038 4.388 4.350 0.000 0.000 0.265 151 T C 0.383 174.943 174.700 -0.233 0.000 1.062 151 T CA 0.886 62.876 62.100 -0.183 0.000 1.139 151 T CB 0.176 68.930 68.868 -0.189 0.000 0.883 151 T HN 0.243 nan 8.240 nan 0.000 0.468 152 E N 0.719 120.707 120.200 -0.355 0.000 2.731 152 E HA 0.252 4.602 4.350 0.000 0.000 0.248 152 E C 0.148 176.590 176.600 -0.264 0.000 1.084 152 E CA -0.241 55.967 56.400 -0.320 0.000 0.776 152 E CB 1.264 30.705 29.700 -0.432 0.000 1.404 152 E HN 0.206 nan 8.360 nan 0.000 0.395 153 K N 1.238 121.543 120.400 -0.157 0.000 2.020 153 K HA -0.207 4.113 4.320 0.000 0.000 0.212 153 K C 1.369 177.916 176.600 -0.087 0.000 1.050 153 K CA 1.535 57.762 56.287 -0.101 0.000 0.929 153 K CB 0.191 32.653 32.500 -0.064 0.000 0.714 153 K HN 0.360 nan 8.250 nan 0.000 0.443 154 E N 0.137 120.287 120.200 -0.083 0.000 2.170 154 E HA -0.018 4.332 4.350 0.000 0.000 0.191 154 E C 1.149 177.712 176.600 -0.063 0.000 0.981 154 E CA 0.428 56.793 56.400 -0.059 0.000 0.830 154 E CB 0.110 29.783 29.700 -0.045 0.000 0.775 154 E HN 0.300 nan 8.360 nan 0.000 0.470 155 N N 0.829 119.467 118.700 -0.104 0.000 2.268 155 N HA 0.090 4.830 4.740 0.000 0.000 0.204 155 N C -0.230 175.234 175.510 -0.077 0.000 1.124 155 N CA 0.036 53.035 53.050 -0.084 0.000 0.838 155 N CB 0.894 39.320 38.487 -0.101 0.000 0.994 155 N HN -0.041 nan 8.380 nan 0.000 0.489 156 A N 1.656 124.391 122.820 -0.141 0.000 2.899 156 A HA 0.186 4.506 4.320 0.000 0.000 0.287 156 A C 0.689 178.407 177.584 0.224 0.000 1.715 156 A CA -0.197 51.771 52.037 -0.114 0.000 1.393 156 A CB -0.868 18.018 19.000 -0.190 0.000 1.070 156 A HN 0.172 nan 8.150 nan 0.000 0.587 157 T N -1.421 113.348 114.554 0.359 0.000 2.855 157 T HA 0.413 4.763 4.350 0.000 0.000 0.281 157 T C 1.072 175.931 174.700 0.264 0.000 1.007 157 T CA -0.430 61.818 62.100 0.245 0.000 1.009 157 T CB 1.405 70.372 68.868 0.165 0.000 0.983 157 T HN 0.228 nan 8.240 nan 0.000 0.455 158 V N 2.448 122.436 119.914 0.122 0.000 2.453 158 V HA -0.211 3.909 4.120 0.000 0.000 0.252 158 V C 3.062 179.183 176.094 0.046 0.000 1.068 158 V CA 2.348 64.670 62.300 0.037 0.000 1.070 158 V CB -1.773 30.040 31.823 -0.016 0.000 0.664 158 V HN 1.103 nan 8.190 nan 0.000 0.461 159 A N 0.043 122.914 122.820 0.085 0.000 1.863 159 A HA -0.394 3.927 4.320 0.000 0.000 0.218 159 A C 2.141 179.784 177.584 0.098 0.000 1.233 159 A CA 2.775 54.862 52.037 0.083 0.000 0.655 159 A CB -1.117 17.948 19.000 0.108 0.000 0.839 159 A HN 0.685 nan 8.150 nan 0.000 0.454 160 H N -0.169 118.944 119.070 0.072 0.000 2.387 160 H HA -0.053 4.503 4.556 0.000 0.000 0.299 160 H C 1.804 177.085 175.328 -0.079 0.000 1.099 160 H CA 1.903 57.989 56.048 0.064 0.000 1.315 160 H CB -0.301 29.607 29.762 0.244 0.000 1.380 160 H HN 0.399 nan 8.280 nan 0.000 0.513 161 L N -1.008 120.127 121.223 -0.147 0.000 2.017 161 L HA -0.181 4.159 4.340 0.000 0.000 0.208 161 L C 2.498 179.232 176.870 -0.226 0.000 1.073 161 L CA 1.249 55.898 54.840 -0.318 0.000 0.745 161 L CB -0.527 41.398 42.059 -0.223 0.000 0.894 161 L HN 0.182 nan 8.230 nan 0.000 0.432 162 V N 0.230 120.066 119.914 -0.130 0.000 2.407 162 V HA -0.207 3.914 4.120 0.000 0.000 0.248 162 V C 2.638 178.661 176.094 -0.118 0.000 1.055 162 V CA 1.932 64.173 62.300 -0.098 0.000 1.049 162 V CB -1.349 30.441 31.823 -0.054 0.000 0.662 162 V HN 0.587 nan 8.190 nan 0.000 0.455 163 G N -0.300 108.418 108.800 -0.136 0.000 2.442 163 G HA2 -0.218 3.742 3.960 0.000 0.000 0.219 163 G HA3 -0.218 3.742 3.960 0.000 0.000 0.219 163 G C 1.753 176.520 174.900 -0.221 0.000 1.141 163 G CA 1.098 46.109 45.100 -0.148 0.000 0.763 163 G HN 0.613 nan 8.290 nan 0.000 0.554 164 A N 0.576 123.188 122.820 -0.347 0.000 1.898 164 A HA 0.125 4.445 4.320 0.000 0.000 0.216 164 A C 2.442 179.915 177.584 -0.185 0.000 1.181 164 A CA 1.221 53.067 52.037 -0.317 0.000 0.620 164 A CB -0.396 18.349 19.000 -0.425 0.000 0.819 164 A HN 0.348 nan 8.150 nan 0.000 0.442 165 L N -1.041 120.086 121.223 -0.159 0.000 2.017 165 L HA -0.202 4.138 4.340 0.000 0.000 0.208 165 L C 2.784 179.609 176.870 -0.073 0.000 1.073 165 L CA 1.670 56.451 54.840 -0.099 0.000 0.745 165 L CB -0.473 41.537 42.059 -0.083 0.000 0.894 165 L HN 0.344 nan 8.230 nan 0.000 0.432 166 R N -0.237 120.218 120.500 -0.074 0.000 2.189 166 R HA -0.060 4.280 4.340 0.000 0.000 0.218 166 R C 2.407 178.679 176.300 -0.047 0.000 1.074 166 R CA 1.208 57.277 56.100 -0.052 0.000 0.991 166 R CB -0.241 30.032 30.300 -0.044 0.000 0.883 166 R HN 0.441 nan 8.270 nan 0.000 0.457 167 S N -0.709 114.955 115.700 -0.059 0.000 2.489 167 S HA -0.061 4.409 4.470 0.000 0.000 0.228 167 S C 1.702 176.277 174.600 -0.041 0.000 0.995 167 S CA 0.345 58.517 58.200 -0.046 0.000 0.934 167 S CB 0.010 63.178 63.200 -0.053 0.000 0.771 167 S HN 0.299 nan 8.310 nan 0.000 0.522 168 C N 1.181 120.452 119.300 -0.047 0.000 2.791 168 C HA 0.409 4.870 4.460 0.000 0.000 0.270 168 C C 1.066 176.038 174.990 -0.030 0.000 1.257 168 C CA -0.319 58.675 59.018 -0.040 0.000 1.699 168 C CB -1.468 26.245 27.740 -0.046 0.000 1.904 168 C HN 0.679 nan 8.230 nan 0.000 0.603 169 Q N -1.483 118.300 119.800 -0.028 0.000 2.385 169 Q HA -0.187 4.154 4.340 0.000 0.000 0.215 169 Q C 0.248 176.237 176.000 -0.018 0.000 0.671 169 Q CA 0.741 56.531 55.803 -0.021 0.000 1.335 169 Q CB -1.209 27.520 28.738 -0.016 0.000 1.425 169 Q HN 0.493 nan 8.270 nan 0.000 0.781 170 M N 1.059 120.646 119.600 -0.022 0.000 3.742 170 M HA 0.086 4.566 4.480 0.000 0.000 0.197 170 M C 1.162 177.450 176.300 -0.021 0.000 1.417 170 M CA 0.372 55.662 55.300 -0.017 0.000 1.653 170 M CB -0.838 31.751 32.600 -0.018 0.000 1.079 170 M HN 0.179 nan 8.290 nan 0.000 0.558 171 N N 0.927 119.616 118.700 -0.018 0.000 2.025 171 N HA -0.163 4.577 4.740 0.000 0.000 0.194 171 N C 1.607 177.107 175.510 -0.016 0.000 1.044 171 N CA 1.250 54.289 53.050 -0.018 0.000 0.851 171 N CB -0.027 38.452 38.487 -0.015 0.000 1.036 171 N HN 0.390 nan 8.380 nan 0.000 0.422 172 L N 1.263 122.480 121.223 -0.011 0.000 2.137 172 L HA -0.157 4.183 4.340 0.000 0.000 0.213 172 L C 2.097 178.961 176.870 -0.010 0.000 1.085 172 L CA 1.293 56.127 54.840 -0.009 0.000 0.760 172 L CB -0.348 41.708 42.059 -0.006 0.000 0.893 172 L HN -0.013 nan 8.230 nan 0.000 0.434 173 V N -1.001 118.907 119.914 -0.011 0.000 2.488 173 V HA -0.108 4.013 4.120 0.000 0.000 0.246 173 V C 2.640 178.721 176.094 -0.021 0.000 1.046 173 V CA 1.227 63.519 62.300 -0.012 0.000 1.053 173 V CB -1.095 30.722 31.823 -0.009 0.000 0.679 173 V HN 0.539 nan 8.190 nan 0.000 0.458 174 A N -0.088 122.715 122.820 -0.028 0.000 1.898 174 A HA -0.215 4.105 4.320 0.000 0.000 0.216 174 A C 2.010 179.577 177.584 -0.029 0.000 1.181 174 A CA 1.828 53.843 52.037 -0.037 0.000 0.620 174 A CB -0.564 18.410 19.000 -0.043 0.000 0.819 174 A HN 0.494 nan 8.150 nan 0.000 0.442 175 D N 0.322 120.709 120.400 -0.022 0.000 2.108 175 D HA -0.172 4.468 4.640 0.000 0.000 0.190 175 D C 2.011 178.301 176.300 -0.017 0.000 0.995 175 D CA 1.522 55.512 54.000 -0.017 0.000 0.834 175 D CB -0.521 40.271 40.800 -0.013 0.000 0.967 175 D HN 0.417 nan 8.370 nan 0.000 0.446 176 L N 0.581 121.795 121.223 -0.015 0.000 2.043 176 L HA -0.204 4.136 4.340 0.000 0.000 0.212 176 L C 2.653 179.512 176.870 -0.019 0.000 1.075 176 L CA 0.774 55.606 54.840 -0.014 0.000 0.752 176 L CB -0.558 41.495 42.059 -0.011 0.000 0.891 176 L HN -0.035 nan 8.230 nan 0.000 0.432 177 V N -0.445 119.454 119.914 -0.024 0.000 2.490 177 V HA -0.308 3.812 4.120 0.000 0.000 0.250 177 V C 2.446 178.520 176.094 -0.034 0.000 1.061 177 V CA 1.969 64.249 62.300 -0.034 0.000 1.064 177 V CB -0.525 31.272 31.823 -0.043 0.000 0.670 177 V HN 0.566 nan 8.190 nan 0.000 0.461 178 Q N -0.087 119.696 119.800 -0.027 0.000 2.137 178 Q HA -0.165 4.176 4.340 0.000 0.000 0.198 178 Q C 2.088 178.078 176.000 -0.018 0.000 0.960 178 Q CA 1.347 57.136 55.803 -0.022 0.000 0.847 178 Q CB 0.050 28.777 28.738 -0.018 0.000 0.915 178 Q HN 0.731 nan 8.270 nan 0.000 0.448 179 E N -0.317 119.873 120.200 -0.016 0.000 2.285 179 E HA -0.076 4.274 4.350 0.000 0.000 0.194 179 E C 1.870 178.462 176.600 -0.014 0.000 0.997 179 E CA 0.790 57.182 56.400 -0.013 0.000 0.845 179 E CB 0.401 30.095 29.700 -0.011 0.000 0.782 179 E HN 0.174 nan 8.360 nan 0.000 0.491 180 V N 1.259 121.162 119.914 -0.018 0.000 2.788 180 V HA -0.128 3.993 4.120 0.000 0.000 0.251 180 V C 2.033 178.113 176.094 -0.023 0.000 1.068 180 V CA 1.057 63.345 62.300 -0.020 0.000 1.090 180 V CB -0.047 31.762 31.823 -0.023 0.000 0.710 180 V HN 0.176 nan 8.190 nan 0.000 0.467 181 Q N -0.254 119.531 119.800 -0.026 0.000 2.269 181 Q HA -0.060 4.280 4.340 0.000 0.000 0.201 181 Q C 2.146 178.136 176.000 -0.017 0.000 0.946 181 Q CA 1.069 56.857 55.803 -0.026 0.000 0.877 181 Q CB 0.022 28.743 28.738 -0.029 0.000 0.963 181 Q HN 0.692 nan 8.270 nan 0.000 0.472 182 Q N -0.321 119.470 119.800 -0.014 0.000 2.163 182 Q HA 0.101 4.442 4.340 0.000 0.000 0.198 182 Q C 1.944 177.939 176.000 -0.009 0.000 0.954 182 Q CA 0.902 56.699 55.803 -0.009 0.000 0.851 182 Q CB 0.039 28.773 28.738 -0.008 0.000 0.928 182 Q HN 0.291 nan 8.270 nan 0.000 0.459 183 A N 1.140 123.954 122.820 -0.010 0.000 1.969 183 A HA -0.098 4.222 4.320 0.000 0.000 0.218 183 A C 1.454 179.033 177.584 -0.008 0.000 1.169 183 A CA 0.577 52.609 52.037 -0.008 0.000 0.635 183 A CB -0.162 18.833 19.000 -0.009 0.000 0.810 183 A HN 0.084 nan 8.150 nan 0.000 0.445 184 R N 0.000 120.494 120.500 -0.011 0.000 2.786 184 R HA 0.000 4.340 4.340 0.000 0.000 0.208 184 R CA 0.000 56.094 56.100 -0.011 0.000 0.921 184 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 184 R HN 0.000 nan 8.270 nan 0.000 0.535