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_J 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 3.961 3.960 0.001 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 0.809 121.021 120.200 0.020 0.000 2.060 94 E HA 0.073 4.424 4.350 0.001 0.000 0.189 94 E C 2.031 178.646 176.600 0.026 0.000 0.974 94 E CA 1.015 57.436 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 0.960 121.166 120.200 0.010 0.000 2.285 95 E HA -0.111 4.240 4.350 0.001 0.000 0.194 95 E C 1.373 177.955 176.600 -0.031 0.000 0.997 95 E CA 0.420 56.821 56.400 0.003 0.000 0.845 95 E CB 0.118 29.820 29.700 0.004 0.000 0.782 95 E HN 0.189 nan 8.360 nan 0.000 0.491 96 D N 1.251 121.624 120.400 -0.045 0.000 2.084 96 D HA -0.121 4.519 4.640 0.001 0.000 0.194 96 D C 2.109 178.312 176.300 -0.162 0.000 0.990 96 D CA 0.884 54.840 54.000 -0.074 0.000 0.826 96 D CB -0.163 40.606 40.800 -0.051 0.000 0.971 96 D HN 0.142 nan 8.370 nan 0.000 0.453 97 L N 0.478 121.576 121.223 -0.207 0.000 2.127 97 L HA -0.206 4.135 4.340 0.001 0.000 0.211 97 L C 2.753 179.154 176.870 -0.782 0.000 1.089 97 L CA 0.698 55.218 54.840 -0.532 0.000 0.757 97 L CB -0.415 41.449 42.059 -0.324 0.000 0.899 97 L HN 0.147 nan 8.230 nan 0.000 0.434 98 C N -0.244 118.921 119.300 -0.225 0.000 2.436 98 C HA -0.159 4.302 4.460 0.001 0.000 0.277 98 C C 3.167 178.143 174.990 -0.023 0.000 1.241 98 C CA 0.809 59.839 59.018 0.021 0.000 1.721 98 C CB -1.046 26.735 27.740 0.067 0.000 2.043 98 C HN 0.633 nan 8.230 nan 0.000 0.472 99 A N 0.383 123.161 122.820 -0.071 0.000 1.933 99 A HA 0.045 4.366 4.320 0.001 0.000 0.218 99 A C 2.325 179.866 177.584 -0.072 0.000 1.175 99 A CA 2.149 54.157 52.037 -0.049 0.000 0.628 99 A CB -0.821 18.151 19.000 -0.048 0.000 0.814 99 A HN 0.598 nan 8.150 nan 0.000 0.444 100 A N -1.013 121.701 122.820 -0.176 0.000 1.898 100 A HA 0.086 4.407 4.320 0.001 0.000 0.216 100 A C 1.859 179.400 177.584 -0.072 0.000 1.181 100 A CA 1.411 53.344 52.037 -0.173 0.000 0.620 100 A CB -0.697 18.136 19.000 -0.278 0.000 0.819 100 A HN 0.419 nan 8.150 nan 0.000 0.442 101 F N 1.295 121.255 119.950 0.018 0.000 2.161 101 F HA -0.161 4.366 4.527 0.000 0.000 0.300 101 F C 2.228 178.029 175.800 0.003 0.000 1.089 101 F CA 1.006 59.016 58.000 0.016 0.000 1.282 101 F CB -0.863 38.158 39.000 0.035 0.000 1.010 101 F HN 0.264 nan 8.300 nan 0.000 0.485 102 N N 0.275 119.078 118.700 0.173 0.000 2.188 102 N HA -0.115 4.626 4.740 0.001 0.000 0.184 102 N C 2.119 177.661 175.510 0.053 0.000 1.018 102 N CA 1.339 54.444 53.050 0.091 0.000 0.858 102 N CB -0.606 37.916 38.487 0.058 0.000 0.989 102 N HN 0.171 nan 8.380 nan 0.000 0.426 103 V N 1.792 121.730 119.914 0.039 0.000 2.379 103 V HA -0.095 4.026 4.120 0.001 0.000 0.245 103 V C 2.319 178.431 176.094 0.029 0.000 1.044 103 V CA 0.995 63.307 62.300 0.020 0.000 1.036 103 V CB -0.303 31.521 31.823 0.002 0.000 0.664 103 V HN 0.173 nan 8.190 nan 0.000 0.453 104 I N -0.550 120.051 120.570 0.052 0.000 2.163 104 I HA -0.238 3.932 4.170 0.001 0.000 0.240 104 I C 2.664 178.811 176.117 0.050 0.000 1.081 104 I CA 1.440 62.774 61.300 0.055 0.000 1.353 104 I CB -0.589 37.465 38.000 0.090 0.000 1.054 104 I HN 0.330 nan 8.210 nan 0.000 0.407 105 C N 0.951 120.290 119.300 0.064 0.000 2.393 105 C HA -0.213 4.248 4.460 0.001 0.000 0.276 105 C C 1.876 176.867 174.990 0.001 0.000 1.215 105 C CA 0.903 59.935 59.018 0.025 0.000 1.743 105 C CB -1.060 26.694 27.740 0.023 0.000 2.044 105 C HN 0.497 nan 8.230 nan 0.000 0.464 106 D N 0.065 120.470 120.400 0.008 0.000 2.344 106 D HA 0.015 4.656 4.640 0.001 0.000 0.242 106 D C 0.965 177.265 176.300 -0.000 0.000 1.159 106 D CA 0.621 54.619 54.000 -0.004 0.000 0.859 106 D CB -0.328 40.471 40.800 -0.003 0.000 0.925 106 D HN 0.574 nan 8.370 nan 0.000 0.510 107 N N -1.124 117.580 118.700 0.007 0.000 1.952 107 N HA -0.045 4.695 4.740 0.001 0.000 0.231 107 N C 1.242 176.762 175.510 0.017 0.000 1.378 107 N CA 0.110 53.166 53.050 0.009 0.000 0.828 107 N CB 0.454 38.947 38.487 0.009 0.000 1.097 107 N HN -0.168 nan 8.380 nan 0.000 0.476 108 V N 0.190 120.121 119.914 0.027 0.000 2.251 108 V HA 0.280 4.401 4.120 0.001 0.000 0.233 108 V C 1.895 178.026 176.094 0.061 0.000 1.041 108 V CA 1.716 64.046 62.300 0.051 0.000 1.000 108 V CB -1.255 30.617 31.823 0.082 0.000 0.643 108 V HN 0.496 nan 8.190 nan 0.000 0.460 109 G N -0.529 108.308 108.800 0.061 0.000 2.514 109 G HA2 -0.333 3.628 3.960 0.001 0.000 0.265 109 G HA3 -0.333 3.628 3.960 0.001 0.000 0.265 109 G C 0.759 175.773 174.900 0.191 0.000 1.150 109 G CA 0.585 45.717 45.100 0.054 0.000 0.959 109 G HN 0.353 nan 8.290 nan 0.000 0.556 110 K N 0.234 120.733 120.400 0.165 0.000 2.126 110 K HA -0.254 4.067 4.320 0.001 0.000 0.224 110 K C 1.164 177.945 176.600 0.301 0.000 0.816 110 K CA 2.375 58.789 56.287 0.211 0.000 0.984 110 K CB -0.646 31.919 32.500 0.108 0.000 0.652 110 K HN 0.607 nan 8.250 nan 0.000 0.702 111 D N 0.708 121.203 120.400 0.158 0.000 2.977 111 D HA -0.063 4.577 4.640 0.001 0.000 0.241 111 D C 1.394 177.752 176.300 0.095 0.000 1.206 111 D CA 0.137 54.179 54.000 0.069 0.000 0.902 111 D CB -0.729 40.079 40.800 0.013 0.000 1.131 111 D HN 0.436 nan 8.370 nan 0.000 0.447 112 W N 0.888 122.183 121.300 -0.007 0.000 2.353 112 W HA -0.140 4.521 4.660 0.002 0.000 0.319 112 W C 1.534 178.048 176.519 -0.009 0.000 1.207 112 W CA 0.207 57.547 57.345 -0.008 0.000 1.291 112 W CB -1.159 28.301 29.460 0.000 0.000 1.159 112 W HN 0.019 nan 8.180 nan 0.000 0.478 113 R N 0.644 120.576 120.500 -0.946 0.000 2.133 113 R HA -0.185 4.155 4.340 0.001 0.000 0.247 113 R C 2.581 178.665 176.300 -0.361 0.000 1.151 113 R CA 2.362 57.939 56.100 -0.871 0.000 0.971 113 R CB -0.407 29.218 30.300 -1.124 0.000 0.866 113 R HN 0.268 nan 8.270 nan 0.000 0.447 114 R N 0.151 120.497 120.500 -0.256 0.000 2.083 114 R HA -0.169 4.172 4.340 0.001 0.000 0.237 114 R C 2.328 178.570 176.300 -0.097 0.000 1.137 114 R CA 1.375 57.390 56.100 -0.141 0.000 0.951 114 R CB -0.485 29.759 30.300 -0.094 0.000 0.851 114 R HN 0.126 nan 8.270 nan 0.000 0.434 115 L N 0.803 121.986 121.223 -0.066 0.000 2.017 115 L HA -0.121 4.219 4.340 0.001 0.000 0.208 115 L C 2.263 179.107 176.870 -0.044 0.000 1.073 115 L CA 2.020 56.834 54.840 -0.043 0.000 0.745 115 L CB -0.776 41.287 42.059 0.006 0.000 0.894 115 L HN 0.157 nan 8.230 nan 0.000 0.432 116 A N -0.140 122.668 122.820 -0.020 0.000 1.873 116 A HA -0.288 4.032 4.320 0.001 0.000 0.218 116 A C 2.409 179.991 177.584 -0.003 0.000 1.193 116 A CA 2.262 54.304 52.037 0.010 0.000 0.629 116 A CB -0.696 18.305 19.000 0.001 0.000 0.826 116 A HN 0.537 nan 8.150 nan 0.000 0.447 117 R N -1.111 119.363 120.500 -0.043 0.000 2.091 117 R HA -0.156 4.185 4.340 0.001 0.000 0.238 117 R C 2.344 178.644 176.300 0.000 0.000 1.136 117 R CA 1.435 57.521 56.100 -0.024 0.000 0.959 117 R CB -0.375 29.893 30.300 -0.053 0.000 0.856 117 R HN 0.548 nan 8.270 nan 0.000 0.437 118 Q N 0.635 120.419 119.800 -0.026 0.000 2.170 118 Q HA -0.076 4.264 4.340 0.001 0.000 0.203 118 Q C 1.854 177.854 176.000 -0.001 0.000 0.976 118 Q CA 1.122 56.907 55.803 -0.030 0.000 0.858 118 Q CB -0.074 28.615 28.738 -0.083 0.000 0.907 118 Q HN 0.409 nan 8.270 nan 0.000 0.433 119 L N 0.760 121.978 121.223 -0.008 0.000 2.660 119 L HA 0.053 4.393 4.340 0.001 0.000 0.238 119 L C 0.097 177.155 176.870 0.313 0.000 1.161 119 L CA -0.004 54.868 54.840 0.054 0.000 0.937 119 L CB -0.228 41.744 42.059 -0.145 0.000 1.122 119 L HN 0.129 nan 8.230 nan 0.000 0.435 120 K N -0.141 120.376 120.400 0.196 0.000 3.148 120 K HA -0.157 4.163 4.320 0.001 0.000 0.267 120 K C -0.550 176.148 176.600 0.164 0.000 0.996 120 K CA 0.050 56.440 56.287 0.172 0.000 0.737 120 K CB -1.556 31.064 32.500 0.200 0.000 1.308 120 K HN 0.091 nan 8.250 nan 0.000 0.470 121 V N 2.228 122.223 119.914 0.134 0.000 2.333 121 V HA 0.084 4.205 4.120 0.001 0.000 0.274 121 V C 0.774 176.907 176.094 0.064 0.000 1.028 121 V CA -0.368 62.002 62.300 0.117 0.000 0.851 121 V CB 1.378 33.279 31.823 0.130 0.000 1.000 121 V HN 0.485 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 -0.031 4.440 4.470 0.001 0.000 0.290 122 S C 0.752 175.364 174.600 0.020 0.000 1.309 122 S CA -0.219 57.999 58.200 0.031 0.000 1.047 122 S CB 0.526 63.741 63.200 0.027 0.000 0.828 122 S HN 0.720 nan 8.310 nan 0.000 0.509 123 D N 1.760 122.162 120.400 0.003 0.000 2.269 123 D HA -0.066 4.574 4.640 0.001 0.000 0.208 123 D C 2.172 178.473 176.300 0.002 0.000 0.963 123 D CA 1.613 55.607 54.000 -0.010 0.000 0.864 123 D CB -0.714 40.071 40.800 -0.025 0.000 0.936 123 D HN 0.911 nan 8.370 nan 0.000 0.505 124 T N -0.507 114.051 114.554 0.007 0.000 2.803 124 T HA -0.176 4.174 4.350 0.001 0.000 0.269 124 T C 1.813 176.521 174.700 0.014 0.000 1.052 124 T CA 1.058 63.163 62.100 0.008 0.000 1.136 124 T CB -0.061 68.812 68.868 0.008 0.000 0.864 124 T HN 0.161 nan 8.240 nan 0.000 0.467 125 K N 0.738 121.152 120.400 0.023 0.000 2.078 125 K HA 0.319 4.640 4.320 0.001 0.000 0.203 125 K C 2.381 179.010 176.600 0.048 0.000 1.043 125 K CA 0.836 57.143 56.287 0.033 0.000 0.960 125 K CB -0.260 32.267 32.500 0.045 0.000 0.761 125 K HN 0.258 nan 8.250 nan 0.000 0.448 126 I N 2.151 122.750 120.570 0.049 0.000 2.300 126 I HA -0.335 3.836 4.170 0.001 0.000 0.252 126 I C 2.181 178.342 176.117 0.074 0.000 1.119 126 I CA 1.203 62.541 61.300 0.064 0.000 1.384 126 I CB -0.408 37.580 38.000 -0.021 0.000 1.062 126 I HN 0.250 nan 8.210 nan 0.000 0.426 127 D N 0.869 121.291 120.400 0.037 0.000 2.087 127 D HA -0.153 4.488 4.640 0.001 0.000 0.192 127 D C 2.297 178.625 176.300 0.048 0.000 0.993 127 D CA 1.810 55.833 54.000 0.037 0.000 0.828 127 D CB -0.050 40.759 40.800 0.015 0.000 0.968 127 D HN 0.162 nan 8.370 nan 0.000 0.448 128 S N 0.006 115.721 115.700 0.025 0.000 2.372 128 S HA -0.202 4.269 4.470 0.001 0.000 0.227 128 S C 2.236 176.828 174.600 -0.013 0.000 1.044 128 S CA 1.127 59.325 58.200 -0.003 0.000 1.050 128 S CB -0.404 62.788 63.200 -0.013 0.000 0.901 128 S HN 0.367 nan 8.310 nan 0.000 0.447 129 I N 1.348 121.943 120.570 0.041 0.000 2.286 129 I HA -0.187 3.983 4.170 0.001 0.000 0.248 129 I C 2.580 178.739 176.117 0.070 0.000 1.115 129 I CA 1.220 62.549 61.300 0.048 0.000 1.392 129 I CB -0.446 37.663 38.000 0.182 0.000 1.065 129 I HN 0.359 nan 8.210 nan 0.000 0.418 130 E N 0.641 120.950 120.200 0.181 0.000 2.077 130 E HA -0.273 4.078 4.350 0.001 0.000 0.193 130 E C 1.632 178.268 176.600 0.062 0.000 0.989 130 E CA 1.694 58.217 56.400 0.204 0.000 0.800 130 E CB -0.104 29.741 29.700 0.241 0.000 0.746 130 E HN 0.484 nan 8.360 nan 0.000 0.452 131 D N 0.571 120.982 120.400 0.018 0.000 2.095 131 D HA -0.178 4.463 4.640 0.001 0.000 0.192 131 D C 1.977 178.217 176.300 -0.100 0.000 0.990 131 D CA 1.599 55.582 54.000 -0.030 0.000 0.836 131 D CB 0.118 40.896 40.800 -0.037 0.000 0.979 131 D HN -0.028 nan 8.370 nan 0.000 0.447 132 R N -1.214 119.153 120.500 -0.222 0.000 2.113 132 R HA -0.183 4.157 4.340 0.001 0.000 0.244 132 R C 0.624 176.634 176.300 -0.482 0.000 1.142 132 R CA 1.265 57.093 56.100 -0.453 0.000 0.953 132 R CB -0.493 29.356 30.300 -0.751 0.000 0.860 132 R HN 0.373 nan 8.270 nan 0.000 0.438 133 Y N 0.586 120.867 120.300 -0.030 0.000 2.723 133 Y HA 0.253 4.804 4.550 0.002 0.000 0.374 133 Y C -1.649 174.209 175.900 -0.071 0.000 1.062 133 Y CA -3.252 54.813 58.100 -0.059 0.000 1.321 133 Y CB 0.265 38.671 38.460 -0.090 0.000 1.405 133 Y HN 0.049 nan 8.280 nan 0.000 0.583 134 P HA -0.181 nan 4.420 nan 0.000 0.219 134 P C 1.069 178.382 177.300 0.021 0.000 1.146 134 P CA 1.415 64.535 63.100 0.033 0.000 0.808 134 P CB 0.556 32.272 31.700 0.027 0.000 0.779 135 R N -0.328 120.194 120.500 0.037 0.000 2.078 135 R HA 0.015 4.356 4.340 0.001 0.000 0.224 135 R C 0.884 177.164 176.300 -0.034 0.000 1.149 135 R CA 0.859 56.962 56.100 0.006 0.000 0.916 135 R CB -0.568 29.739 30.300 0.012 0.000 0.821 135 R HN 0.223 nan 8.270 nan 0.000 0.434 136 N N 1.405 120.071 118.700 -0.056 0.000 2.426 136 N HA 0.027 4.768 4.740 0.001 0.000 0.275 136 N C 0.463 175.870 175.510 -0.172 0.000 1.019 136 N CA -0.125 52.859 53.050 -0.110 0.000 0.941 136 N CB 2.001 40.410 38.487 -0.130 0.000 1.123 136 N HN 0.030 nan 8.380 nan 0.000 0.486 137 L N 3.392 124.497 121.223 -0.197 0.000 2.201 137 L HA -0.114 4.227 4.340 0.001 0.000 0.212 137 L C 2.225 178.909 176.870 -0.309 0.000 1.105 137 L CA 1.806 56.451 54.840 -0.325 0.000 0.775 137 L CB -0.861 41.043 42.059 -0.258 0.000 0.913 137 L HN 0.723 nan 8.230 nan 0.000 0.440 138 T N -3.689 110.747 114.554 -0.198 0.000 2.821 138 T HA -0.137 4.213 4.350 0.001 0.000 0.267 138 T C 1.602 176.201 174.700 -0.170 0.000 1.046 138 T CA 1.260 63.267 62.100 -0.155 0.000 1.139 138 T CB -0.450 68.350 68.868 -0.115 0.000 0.871 138 T HN 0.503 nan 8.240 nan 0.000 0.454 139 E N 1.506 121.577 120.200 -0.215 0.000 2.016 139 E HA -0.068 4.283 4.350 0.001 0.000 0.190 139 E C 2.660 179.169 176.600 -0.152 0.000 0.985 139 E CA 0.687 56.925 56.400 -0.271 0.000 0.802 139 E CB -0.264 29.138 29.700 -0.498 0.000 0.762 139 E HN 0.514 nan 8.360 nan 0.000 0.448 140 R N 0.907 121.334 120.500 -0.121 0.000 2.136 140 R HA -0.192 4.148 4.340 0.001 0.000 0.242 140 R C 2.576 178.822 176.300 -0.089 0.000 1.131 140 R CA 1.823 57.857 56.100 -0.109 0.000 0.937 140 R CB -1.138 28.832 30.300 -0.550 0.000 0.863 140 R HN 0.063 nan 8.270 nan 0.000 0.435 141 V N 1.028 120.841 119.914 -0.168 0.000 2.220 141 V HA -0.348 3.773 4.120 0.001 0.000 0.250 141 V C 2.603 178.697 176.094 -0.001 0.000 1.056 141 V CA 2.346 64.641 62.300 -0.010 0.000 1.016 141 V CB -0.686 31.123 31.823 -0.024 0.000 0.639 141 V HN 0.393 nan 8.190 nan 0.000 0.446 142 R N -0.082 120.385 120.500 -0.055 0.000 2.154 142 R HA -0.315 4.025 4.340 0.001 0.000 0.236 142 R C 2.341 178.576 176.300 -0.108 0.000 1.121 142 R CA 2.606 58.642 56.100 -0.105 0.000 0.915 142 R CB -0.576 29.659 30.300 -0.110 0.000 0.856 142 R HN 0.548 nan 8.270 nan 0.000 0.431 143 E N 0.334 120.516 120.200 -0.031 0.000 2.095 143 E HA -0.264 4.087 4.350 0.001 0.000 0.212 143 E C 1.835 178.457 176.600 0.037 0.000 1.044 143 E CA 2.586 59.009 56.400 0.037 0.000 0.857 143 E CB -0.445 29.356 29.700 0.168 0.000 0.764 143 E HN 0.439 nan 8.360 nan 0.000 0.462 144 S N 0.143 115.894 115.700 0.086 0.000 2.390 144 S HA -0.269 4.202 4.470 0.001 0.000 0.234 144 S C 2.053 176.713 174.600 0.100 0.000 1.063 144 S CA 1.807 60.084 58.200 0.129 0.000 1.108 144 S CB -0.699 62.614 63.200 0.188 0.000 0.975 144 S HN 0.298 nan 8.310 nan 0.000 0.442 145 L N 0.697 121.924 121.223 0.007 0.000 2.046 145 L HA -0.119 4.222 4.340 0.001 0.000 0.208 145 L C 2.845 179.691 176.870 -0.040 0.000 1.077 145 L CA 1.359 56.179 54.840 -0.034 0.000 0.747 145 L CB -0.482 41.390 42.059 -0.311 0.000 0.896 145 L HN 0.247 nan 8.230 nan 0.000 0.432 146 R N 0.645 121.033 120.500 -0.187 0.000 2.094 146 R HA -0.196 4.145 4.340 0.001 0.000 0.239 146 R C 2.347 178.667 176.300 0.033 0.000 1.137 146 R CA 1.813 57.842 56.100 -0.119 0.000 0.943 146 R CB -0.337 29.906 30.300 -0.096 0.000 0.850 146 R HN 0.285 nan 8.270 nan 0.000 0.433 147 I N -0.824 119.789 120.570 0.071 0.000 2.194 147 I HA -0.324 3.846 4.170 0.001 0.000 0.246 147 I C 2.189 178.376 176.117 0.117 0.000 1.093 147 I CA 1.436 62.786 61.300 0.085 0.000 1.355 147 I CB -0.442 37.618 38.000 0.100 0.000 1.046 147 I HN 0.432 nan 8.210 nan 0.000 0.413 148 W N 2.289 123.605 121.300 0.026 0.000 2.358 148 W HA -0.240 4.420 4.660 0.000 0.000 0.303 148 W C 2.597 179.166 176.519 0.083 0.000 1.208 148 W CA 1.713 59.098 57.345 0.066 0.000 1.274 148 W CB -0.095 29.424 29.460 0.098 0.000 1.138 148 W HN -0.071 nan 8.180 nan 0.000 0.515 149 K N -0.035 120.436 120.400 0.118 0.000 2.211 149 K HA -0.153 4.168 4.320 0.001 0.000 0.203 149 K C 1.510 178.027 176.600 -0.139 0.000 1.050 149 K CA 1.452 57.712 56.287 -0.045 0.000 0.945 149 K CB -0.340 32.295 32.500 0.225 0.000 0.732 149 K HN 0.123 nan 8.250 nan 0.000 0.451 150 N N -0.094 118.555 118.700 -0.085 0.000 2.446 150 N HA -0.045 4.696 4.740 0.001 0.000 0.179 150 N C 1.110 176.551 175.510 -0.115 0.000 1.054 150 N CA 0.930 53.935 53.050 -0.075 0.000 0.905 150 N CB 0.240 38.709 38.487 -0.029 0.000 0.973 150 N HN 0.170 nan 8.380 nan 0.000 0.448 151 T N 0.606 115.053 114.554 -0.179 0.000 2.942 151 T HA 0.037 4.387 4.350 0.001 0.000 0.265 151 T C 0.373 174.932 174.700 -0.235 0.000 1.062 151 T CA 0.897 62.887 62.100 -0.184 0.000 1.139 151 T CB 0.173 68.927 68.868 -0.190 0.000 0.883 151 T HN 0.243 nan 8.240 nan 0.000 0.468 152 E N 0.685 120.671 120.200 -0.357 0.000 2.731 152 E HA 0.250 4.601 4.350 0.001 0.000 0.248 152 E C 0.143 176.584 176.600 -0.266 0.000 1.084 152 E CA -0.242 55.965 56.400 -0.322 0.000 0.776 152 E CB 1.265 30.705 29.700 -0.434 0.000 1.404 152 E HN 0.201 nan 8.360 nan 0.000 0.395 153 K N 1.233 121.538 120.400 -0.159 0.000 2.020 153 K HA -0.210 4.111 4.320 0.001 0.000 0.212 153 K C 1.366 177.913 176.600 -0.088 0.000 1.050 153 K CA 1.550 57.776 56.287 -0.101 0.000 0.929 153 K CB 0.189 32.651 32.500 -0.064 0.000 0.714 153 K HN 0.361 nan 8.250 nan 0.000 0.443 154 E N 0.129 120.279 120.200 -0.084 0.000 2.170 154 E HA -0.018 4.333 4.350 0.001 0.000 0.191 154 E C 1.156 177.718 176.600 -0.063 0.000 0.981 154 E CA 0.428 56.792 56.400 -0.059 0.000 0.830 154 E CB 0.108 29.781 29.700 -0.046 0.000 0.775 154 E HN 0.300 nan 8.360 nan 0.000 0.470 155 N N 0.838 119.475 118.700 -0.105 0.000 2.268 155 N HA 0.090 4.830 4.740 0.001 0.000 0.204 155 N C -0.223 175.242 175.510 -0.076 0.000 1.124 155 N CA 0.037 53.036 53.050 -0.084 0.000 0.838 155 N CB 0.887 39.314 38.487 -0.101 0.000 0.994 155 N HN -0.040 nan 8.380 nan 0.000 0.489 156 A N 1.662 124.397 122.820 -0.142 0.000 2.899 156 A HA 0.181 4.502 4.320 0.001 0.000 0.287 156 A C 0.697 178.414 177.584 0.223 0.000 1.715 156 A CA -0.196 51.771 52.037 -0.117 0.000 1.393 156 A CB -0.878 18.006 19.000 -0.193 0.000 1.070 156 A HN 0.173 nan 8.150 nan 0.000 0.587 157 T N -1.424 113.346 114.554 0.360 0.000 2.855 157 T HA 0.412 4.763 4.350 0.001 0.000 0.281 157 T C 1.078 175.938 174.700 0.267 0.000 1.007 157 T CA -0.425 61.824 62.100 0.248 0.000 1.009 157 T CB 1.402 70.370 68.868 0.167 0.000 0.983 157 T HN 0.230 nan 8.240 nan 0.000 0.455 158 V N 2.481 122.469 119.914 0.124 0.000 2.453 158 V HA -0.212 3.909 4.120 0.001 0.000 0.252 158 V C 3.063 179.184 176.094 0.046 0.000 1.068 158 V CA 2.350 64.672 62.300 0.038 0.000 1.070 158 V CB -1.776 30.037 31.823 -0.015 0.000 0.664 158 V HN 1.103 nan 8.190 nan 0.000 0.461 159 A N 0.048 122.919 122.820 0.085 0.000 1.863 159 A HA -0.394 3.927 4.320 0.001 0.000 0.218 159 A C 2.142 179.785 177.584 0.099 0.000 1.233 159 A CA 2.775 54.862 52.037 0.084 0.000 0.655 159 A CB -1.124 17.941 19.000 0.108 0.000 0.839 159 A HN 0.685 nan 8.150 nan 0.000 0.454 160 H N -0.164 118.949 119.070 0.072 0.000 2.387 160 H HA -0.052 4.504 4.556 0.001 0.000 0.299 160 H C 1.802 177.081 175.328 -0.081 0.000 1.099 160 H CA 1.894 57.979 56.048 0.062 0.000 1.315 160 H CB -0.302 29.605 29.762 0.241 0.000 1.380 160 H HN 0.399 nan 8.280 nan 0.000 0.513 161 L N -1.011 120.124 121.223 -0.147 0.000 2.017 161 L HA -0.180 4.161 4.340 0.001 0.000 0.208 161 L C 2.493 179.226 176.870 -0.227 0.000 1.073 161 L CA 1.242 55.891 54.840 -0.318 0.000 0.745 161 L CB -0.520 41.405 42.059 -0.223 0.000 0.894 161 L HN 0.183 nan 8.230 nan 0.000 0.432 162 V N 0.217 120.053 119.914 -0.131 0.000 2.407 162 V HA -0.203 3.918 4.120 0.001 0.000 0.248 162 V C 2.634 178.657 176.094 -0.119 0.000 1.055 162 V CA 1.924 64.164 62.300 -0.099 0.000 1.049 162 V CB -1.339 30.452 31.823 -0.054 0.000 0.662 162 V HN 0.585 nan 8.190 nan 0.000 0.455 163 G N -0.303 108.414 108.800 -0.138 0.000 2.442 163 G HA2 -0.212 3.749 3.960 0.001 0.000 0.219 163 G HA3 -0.212 3.749 3.960 0.001 0.000 0.219 163 G C 1.753 176.520 174.900 -0.223 0.000 1.141 163 G CA 1.087 46.097 45.100 -0.149 0.000 0.763 163 G HN 0.610 nan 8.290 nan 0.000 0.554 164 A N 0.600 123.210 122.820 -0.351 0.000 1.898 164 A HA 0.121 4.442 4.320 0.001 0.000 0.216 164 A C 2.441 179.913 177.584 -0.186 0.000 1.181 164 A CA 1.223 53.068 52.037 -0.320 0.000 0.620 164 A CB -0.404 18.339 19.000 -0.429 0.000 0.819 164 A HN 0.347 nan 8.150 nan 0.000 0.442 165 L N -1.042 120.085 121.223 -0.160 0.000 2.042 165 L HA -0.205 4.136 4.340 0.001 0.000 0.210 165 L C 2.786 179.611 176.870 -0.074 0.000 1.076 165 L CA 1.678 56.459 54.840 -0.100 0.000 0.749 165 L CB -0.473 41.536 42.059 -0.083 0.000 0.893 165 L HN 0.346 nan 8.230 nan 0.000 0.432 166 R N -0.250 120.205 120.500 -0.074 0.000 2.189 166 R HA -0.059 4.282 4.340 0.001 0.000 0.218 166 R C 2.406 178.678 176.300 -0.047 0.000 1.074 166 R CA 1.205 57.274 56.100 -0.052 0.000 0.991 166 R CB -0.236 30.037 30.300 -0.045 0.000 0.883 166 R HN 0.441 nan 8.270 nan 0.000 0.457 167 S N -0.712 114.953 115.700 -0.059 0.000 2.489 167 S HA -0.061 4.409 4.470 0.001 0.000 0.228 167 S C 1.698 176.273 174.600 -0.042 0.000 0.995 167 S CA 0.345 58.517 58.200 -0.047 0.000 0.934 167 S CB 0.013 63.181 63.200 -0.053 0.000 0.771 167 S HN 0.298 nan 8.310 nan 0.000 0.522 168 C N 1.167 120.439 119.300 -0.048 0.000 2.906 168 C HA 0.410 4.871 4.460 0.001 0.000 0.274 168 C C 1.064 176.036 174.990 -0.030 0.000 1.257 168 C CA -0.326 58.667 59.018 -0.040 0.000 1.695 168 C CB -1.456 26.256 27.740 -0.046 0.000 1.958 168 C HN 0.678 nan 8.230 nan 0.000 0.619 169 Q N -1.486 118.297 119.800 -0.028 0.000 2.385 169 Q HA -0.187 4.153 4.340 0.001 0.000 0.215 169 Q C 0.257 176.246 176.000 -0.018 0.000 0.671 169 Q CA 0.746 56.536 55.803 -0.021 0.000 1.335 169 Q CB -1.208 27.520 28.738 -0.016 0.000 1.425 169 Q HN 0.490 nan 8.270 nan 0.000 0.781 170 M N 1.075 120.661 119.600 -0.022 0.000 3.759 170 M HA 0.084 4.565 4.480 0.001 0.000 0.190 170 M C 1.167 177.454 176.300 -0.021 0.000 1.478 170 M CA 0.372 55.662 55.300 -0.017 0.000 1.691 170 M CB -0.852 31.737 32.600 -0.018 0.000 1.113 170 M HN 0.179 nan 8.290 nan 0.000 0.542 171 N N 0.926 119.615 118.700 -0.018 0.000 2.025 171 N HA -0.167 4.573 4.740 0.001 0.000 0.194 171 N C 1.607 177.107 175.510 -0.016 0.000 1.044 171 N CA 1.265 54.303 53.050 -0.019 0.000 0.851 171 N CB -0.030 38.448 38.487 -0.015 0.000 1.036 171 N HN 0.390 nan 8.380 nan 0.000 0.422 172 L N 1.257 122.473 121.223 -0.011 0.000 2.137 172 L HA -0.157 4.184 4.340 0.001 0.000 0.213 172 L C 2.098 178.962 176.870 -0.010 0.000 1.085 172 L CA 1.291 56.125 54.840 -0.009 0.000 0.760 172 L CB -0.346 41.710 42.059 -0.006 0.000 0.893 172 L HN -0.012 nan 8.230 nan 0.000 0.434 173 V N -1.001 118.906 119.914 -0.011 0.000 2.488 173 V HA -0.106 4.015 4.120 0.001 0.000 0.246 173 V C 2.639 178.720 176.094 -0.021 0.000 1.046 173 V CA 1.221 63.514 62.300 -0.012 0.000 1.053 173 V CB -1.097 30.721 31.823 -0.009 0.000 0.679 173 V HN 0.538 nan 8.190 nan 0.000 0.458 174 A N -0.082 122.721 122.820 -0.028 0.000 1.898 174 A HA -0.214 4.107 4.320 0.001 0.000 0.216 174 A C 2.012 179.578 177.584 -0.029 0.000 1.181 174 A CA 1.826 53.841 52.037 -0.037 0.000 0.620 174 A CB -0.562 18.412 19.000 -0.043 0.000 0.819 174 A HN 0.493 nan 8.150 nan 0.000 0.442 175 D N 0.321 120.708 120.400 -0.022 0.000 2.120 175 D HA -0.171 4.469 4.640 0.001 0.000 0.191 175 D C 2.012 178.302 176.300 -0.017 0.000 0.994 175 D CA 1.518 55.508 54.000 -0.017 0.000 0.838 175 D CB -0.525 40.268 40.800 -0.013 0.000 0.976 175 D HN 0.415 nan 8.370 nan 0.000 0.447 176 L N 0.586 121.800 121.223 -0.015 0.000 2.051 176 L HA -0.205 4.135 4.340 0.001 0.000 0.214 176 L C 2.650 179.508 176.870 -0.019 0.000 1.076 176 L CA 0.774 55.606 54.840 -0.014 0.000 0.758 176 L CB -0.555 41.498 42.059 -0.011 0.000 0.890 176 L HN -0.034 nan 8.230 nan 0.000 0.433 177 V N -0.458 119.442 119.914 -0.024 0.000 2.490 177 V HA -0.306 3.815 4.120 0.001 0.000 0.250 177 V C 2.446 178.520 176.094 -0.034 0.000 1.061 177 V CA 1.963 64.243 62.300 -0.034 0.000 1.064 177 V CB -0.519 31.278 31.823 -0.043 0.000 0.670 177 V HN 0.566 nan 8.190 nan 0.000 0.461 178 Q N -0.069 119.715 119.800 -0.027 0.000 2.137 178 Q HA -0.167 4.174 4.340 0.001 0.000 0.198 178 Q C 2.090 178.079 176.000 -0.018 0.000 0.960 178 Q CA 1.367 57.157 55.803 -0.022 0.000 0.847 178 Q CB 0.045 28.772 28.738 -0.018 0.000 0.915 178 Q HN 0.731 nan 8.270 nan 0.000 0.448 179 E N -0.316 119.874 120.200 -0.016 0.000 2.285 179 E HA -0.077 4.273 4.350 0.001 0.000 0.194 179 E C 1.867 178.458 176.600 -0.014 0.000 0.997 179 E CA 0.797 57.190 56.400 -0.013 0.000 0.845 179 E CB 0.397 30.090 29.700 -0.011 0.000 0.782 179 E HN 0.175 nan 8.360 nan 0.000 0.491 180 V N 1.234 121.137 119.914 -0.018 0.000 2.878 180 V HA -0.124 3.997 4.120 0.001 0.000 0.250 180 V C 2.025 178.105 176.094 -0.023 0.000 1.075 180 V CA 1.046 63.334 62.300 -0.020 0.000 1.096 180 V CB -0.034 31.775 31.823 -0.023 0.000 0.724 180 V HN 0.174 nan 8.190 nan 0.000 0.467 181 Q N -0.260 119.524 119.800 -0.026 0.000 2.269 181 Q HA -0.053 4.287 4.340 0.001 0.000 0.201 181 Q C 2.150 178.140 176.000 -0.017 0.000 0.946 181 Q CA 1.058 56.845 55.803 -0.026 0.000 0.877 181 Q CB 0.032 28.753 28.738 -0.029 0.000 0.963 181 Q HN 0.691 nan 8.270 nan 0.000 0.472 182 Q N -0.318 119.474 119.800 -0.014 0.000 2.163 182 Q HA 0.098 4.439 4.340 0.001 0.000 0.198 182 Q C 1.942 177.937 176.000 -0.008 0.000 0.954 182 Q CA 0.916 56.713 55.803 -0.009 0.000 0.851 182 Q CB 0.036 28.770 28.738 -0.008 0.000 0.928 182 Q HN 0.290 nan 8.270 nan 0.000 0.459 183 A N 1.139 123.953 122.820 -0.010 0.000 1.969 183 A HA -0.099 4.222 4.320 0.001 0.000 0.218 183 A C 1.456 179.035 177.584 -0.008 0.000 1.169 183 A CA 0.576 52.608 52.037 -0.008 0.000 0.635 183 A CB -0.163 18.831 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 4.341 4.340 0.001 0.000 0.208 184 R CA 0.000 56.094 56.100 -0.010 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