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_H 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 0.011 0.000 0.502 94 E N 0.806 121.018 120.200 0.019 0.000 2.060 94 E HA 0.074 4.423 4.350 -0.000 0.000 0.189 94 E C 2.031 178.647 176.600 0.025 0.000 0.974 94 E CA 1.020 57.441 56.400 0.035 0.000 0.808 94 E CB 0.136 29.859 29.700 0.039 0.000 0.768 94 E HN 0.560 nan 8.360 nan 0.000 0.453 95 E N 0.955 121.161 120.200 0.010 0.000 2.285 95 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 95 E C 1.379 177.960 176.600 -0.032 0.000 0.997 95 E CA 0.413 56.814 56.400 0.002 0.000 0.845 95 E CB 0.119 29.821 29.700 0.004 0.000 0.782 95 E HN 0.188 nan 8.360 nan 0.000 0.491 96 D N 1.264 121.637 120.400 -0.045 0.000 2.084 96 D HA -0.126 4.514 4.640 -0.000 0.000 0.194 96 D C 2.105 178.307 176.300 -0.164 0.000 0.990 96 D CA 0.897 54.853 54.000 -0.074 0.000 0.826 96 D CB -0.164 40.605 40.800 -0.052 0.000 0.971 96 D HN 0.144 nan 8.370 nan 0.000 0.453 97 L N 0.460 121.557 121.223 -0.211 0.000 2.127 97 L HA -0.201 4.138 4.340 -0.000 0.000 0.211 97 L C 2.748 179.144 176.870 -0.790 0.000 1.089 97 L CA 0.678 55.193 54.840 -0.542 0.000 0.757 97 L CB -0.403 41.457 42.059 -0.331 0.000 0.899 97 L HN 0.146 nan 8.230 nan 0.000 0.434 98 C N -0.237 118.927 119.300 -0.227 0.000 2.436 98 C HA -0.156 4.303 4.460 -0.000 0.000 0.277 98 C C 3.167 178.143 174.990 -0.023 0.000 1.241 98 C CA 0.812 59.842 59.018 0.020 0.000 1.721 98 C CB -1.036 26.744 27.740 0.066 0.000 2.043 98 C HN 0.632 nan 8.230 nan 0.000 0.472 99 A N 0.381 123.159 122.820 -0.071 0.000 1.933 99 A HA 0.043 4.362 4.320 -0.000 0.000 0.218 99 A C 2.323 179.864 177.584 -0.071 0.000 1.175 99 A CA 2.151 54.159 52.037 -0.048 0.000 0.628 99 A CB -0.818 18.153 19.000 -0.048 0.000 0.814 99 A HN 0.599 nan 8.150 nan 0.000 0.444 100 A N -1.015 121.699 122.820 -0.176 0.000 1.898 100 A HA 0.089 4.409 4.320 -0.000 0.000 0.216 100 A C 1.857 179.399 177.584 -0.069 0.000 1.181 100 A CA 1.405 53.339 52.037 -0.172 0.000 0.620 100 A CB -0.695 18.139 19.000 -0.277 0.000 0.819 100 A HN 0.420 nan 8.150 nan 0.000 0.442 101 F N 1.292 121.252 119.950 0.017 0.000 2.161 101 F HA -0.160 4.367 4.527 0.000 0.000 0.300 101 F C 2.224 178.026 175.800 0.002 0.000 1.089 101 F CA 1.006 59.015 58.000 0.016 0.000 1.282 101 F CB -0.862 38.159 39.000 0.035 0.000 1.010 101 F HN 0.263 nan 8.300 nan 0.000 0.485 102 N N 0.272 119.076 118.700 0.173 0.000 2.188 102 N HA -0.114 4.626 4.740 -0.000 0.000 0.184 102 N C 2.116 177.658 175.510 0.054 0.000 1.018 102 N CA 1.331 54.435 53.050 0.091 0.000 0.858 102 N CB -0.594 37.928 38.487 0.058 0.000 0.989 102 N HN 0.172 nan 8.380 nan 0.000 0.426 103 V N 1.770 121.708 119.914 0.040 0.000 2.379 103 V HA -0.089 4.031 4.120 -0.000 0.000 0.245 103 V C 2.317 178.429 176.094 0.029 0.000 1.044 103 V CA 0.974 63.286 62.300 0.021 0.000 1.036 103 V CB -0.294 31.530 31.823 0.003 0.000 0.664 103 V HN 0.170 nan 8.190 nan 0.000 0.453 104 I N -0.542 120.060 120.570 0.053 0.000 2.163 104 I HA -0.240 3.930 4.170 -0.000 0.000 0.240 104 I C 2.661 178.808 176.117 0.050 0.000 1.081 104 I CA 1.441 62.774 61.300 0.056 0.000 1.353 104 I CB -0.587 37.468 38.000 0.091 0.000 1.054 104 I HN 0.329 nan 8.210 nan 0.000 0.407 105 C N 0.941 120.279 119.300 0.063 0.000 2.398 105 C HA -0.211 4.249 4.460 -0.000 0.000 0.276 105 C C 1.871 176.861 174.990 0.001 0.000 1.222 105 C CA 0.900 59.932 59.018 0.024 0.000 1.746 105 C CB -1.055 26.698 27.740 0.022 0.000 2.039 105 C HN 0.495 nan 8.230 nan 0.000 0.470 106 D N 0.059 120.464 120.400 0.007 0.000 2.344 106 D HA 0.016 4.656 4.640 -0.000 0.000 0.242 106 D C 0.966 177.266 176.300 -0.001 0.000 1.159 106 D CA 0.617 54.615 54.000 -0.004 0.000 0.859 106 D CB -0.322 40.477 40.800 -0.003 0.000 0.925 106 D HN 0.575 nan 8.370 nan 0.000 0.510 107 N N -1.128 117.575 118.700 0.006 0.000 1.952 107 N HA -0.047 4.693 4.740 -0.000 0.000 0.231 107 N C 1.240 176.760 175.510 0.017 0.000 1.378 107 N CA 0.111 53.167 53.050 0.009 0.000 0.828 107 N CB 0.441 38.933 38.487 0.009 0.000 1.097 107 N HN -0.168 nan 8.380 nan 0.000 0.476 108 V N 0.210 120.140 119.914 0.027 0.000 2.251 108 V HA 0.278 4.398 4.120 -0.000 0.000 0.233 108 V C 1.892 178.022 176.094 0.060 0.000 1.041 108 V CA 1.728 64.058 62.300 0.050 0.000 1.000 108 V CB -1.258 30.613 31.823 0.081 0.000 0.643 108 V HN 0.501 nan 8.190 nan 0.000 0.460 109 G N -0.551 108.285 108.800 0.059 0.000 2.514 109 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.265 109 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.265 109 G C 0.747 175.759 174.900 0.187 0.000 1.150 109 G CA 0.573 45.705 45.100 0.053 0.000 0.959 109 G HN 0.354 nan 8.290 nan 0.000 0.556 110 K N 0.213 120.711 120.400 0.163 0.000 2.126 110 K HA -0.255 4.065 4.320 -0.000 0.000 0.224 110 K C 1.165 177.945 176.600 0.300 0.000 0.816 110 K CA 2.379 58.792 56.287 0.210 0.000 0.984 110 K CB -0.652 31.913 32.500 0.107 0.000 0.652 110 K HN 0.607 nan 8.250 nan 0.000 0.702 111 D N 0.718 121.213 120.400 0.157 0.000 2.977 111 D HA -0.065 4.575 4.640 -0.000 0.000 0.241 111 D C 1.398 177.754 176.300 0.094 0.000 1.206 111 D CA 0.142 54.183 54.000 0.068 0.000 0.902 111 D CB -0.732 40.075 40.800 0.012 0.000 1.131 111 D HN 0.436 nan 8.370 nan 0.000 0.447 112 W N 0.879 122.174 121.300 -0.007 0.000 2.353 112 W HA -0.141 4.518 4.660 -0.001 0.000 0.319 112 W C 1.534 178.047 176.519 -0.009 0.000 1.207 112 W CA 0.211 57.551 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 0.643 120.579 120.500 -0.939 0.000 2.133 113 R HA -0.183 4.157 4.340 -0.000 0.000 0.247 113 R C 2.583 178.669 176.300 -0.358 0.000 1.151 113 R CA 2.346 57.928 56.100 -0.863 0.000 0.971 113 R CB -0.405 29.223 30.300 -1.120 0.000 0.866 113 R HN 0.266 nan 8.270 nan 0.000 0.447 114 R N 0.157 120.505 120.500 -0.254 0.000 2.083 114 R HA -0.170 4.169 4.340 -0.000 0.000 0.237 114 R C 2.328 178.571 176.300 -0.096 0.000 1.137 114 R CA 1.383 57.399 56.100 -0.140 0.000 0.951 114 R CB -0.488 29.756 30.300 -0.093 0.000 0.851 114 R HN 0.126 nan 8.270 nan 0.000 0.434 115 L N 0.797 121.981 121.223 -0.065 0.000 2.017 115 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 115 L C 2.263 179.107 176.870 -0.043 0.000 1.073 115 L CA 2.015 56.830 54.840 -0.043 0.000 0.745 115 L CB -0.769 41.294 42.059 0.007 0.000 0.894 115 L HN 0.157 nan 8.230 nan 0.000 0.432 116 A N -0.146 122.663 122.820 -0.019 0.000 1.873 116 A HA -0.285 4.034 4.320 -0.000 0.000 0.218 116 A C 2.410 179.993 177.584 -0.001 0.000 1.193 116 A CA 2.244 54.287 52.037 0.011 0.000 0.629 116 A CB -0.689 18.312 19.000 0.002 0.000 0.826 116 A HN 0.535 nan 8.150 nan 0.000 0.447 117 R N -1.110 119.365 120.500 -0.042 0.000 2.091 117 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 117 R C 2.340 178.640 176.300 0.001 0.000 1.136 117 R CA 1.428 57.514 56.100 -0.023 0.000 0.959 117 R CB -0.371 29.898 30.300 -0.052 0.000 0.856 117 R HN 0.544 nan 8.270 nan 0.000 0.437 118 Q N 0.632 120.417 119.800 -0.025 0.000 2.170 118 Q HA -0.074 4.265 4.340 -0.000 0.000 0.203 118 Q C 1.848 177.848 176.000 0.001 0.000 0.976 118 Q CA 1.116 56.901 55.803 -0.029 0.000 0.858 118 Q CB -0.066 28.622 28.738 -0.082 0.000 0.907 118 Q HN 0.408 nan 8.270 nan 0.000 0.433 119 L N 0.742 121.962 121.223 -0.005 0.000 2.660 119 L HA 0.053 4.393 4.340 -0.000 0.000 0.238 119 L C 0.098 177.158 176.870 0.316 0.000 1.161 119 L CA -0.005 54.871 54.840 0.059 0.000 0.937 119 L CB -0.222 41.754 42.059 -0.137 0.000 1.122 119 L HN 0.126 nan 8.230 nan 0.000 0.435 120 K N -0.135 120.383 120.400 0.197 0.000 3.148 120 K HA -0.157 4.163 4.320 -0.000 0.000 0.267 120 K C -0.547 176.150 176.600 0.162 0.000 0.996 120 K CA 0.049 56.438 56.287 0.171 0.000 0.737 120 K CB -1.558 31.061 32.500 0.198 0.000 1.308 120 K HN 0.091 nan 8.250 nan 0.000 0.470 121 V N 2.231 122.225 119.914 0.134 0.000 2.333 121 V HA 0.084 4.203 4.120 -0.000 0.000 0.274 121 V C 0.780 176.913 176.094 0.064 0.000 1.028 121 V CA -0.362 62.008 62.300 0.117 0.000 0.851 121 V CB 1.371 33.272 31.823 0.130 0.000 1.000 121 V HN 0.484 nan 8.190 nan 0.000 0.456 122 S N 3.007 118.739 115.700 0.054 0.000 2.554 122 S HA -0.029 4.441 4.470 -0.000 0.000 0.290 122 S C 0.750 175.362 174.600 0.020 0.000 1.309 122 S CA -0.226 57.992 58.200 0.031 0.000 1.047 122 S CB 0.530 63.745 63.200 0.027 0.000 0.828 122 S HN 0.719 nan 8.310 nan 0.000 0.509 123 D N 1.766 122.168 120.400 0.003 0.000 2.269 123 D HA -0.065 4.575 4.640 -0.000 0.000 0.208 123 D C 2.167 178.468 176.300 0.002 0.000 0.963 123 D CA 1.610 55.604 54.000 -0.010 0.000 0.864 123 D CB -0.708 40.078 40.800 -0.024 0.000 0.936 123 D HN 0.910 nan 8.370 nan 0.000 0.505 124 T N -0.511 114.047 114.554 0.007 0.000 2.803 124 T HA -0.174 4.175 4.350 -0.000 0.000 0.269 124 T C 1.814 176.522 174.700 0.014 0.000 1.052 124 T CA 1.051 63.156 62.100 0.008 0.000 1.136 124 T CB -0.059 68.813 68.868 0.008 0.000 0.864 124 T HN 0.161 nan 8.240 nan 0.000 0.467 125 K N 0.751 121.165 120.400 0.023 0.000 2.078 125 K HA 0.317 4.637 4.320 -0.000 0.000 0.203 125 K C 2.380 179.009 176.600 0.048 0.000 1.043 125 K CA 0.839 57.146 56.287 0.033 0.000 0.960 125 K CB -0.264 32.263 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 -0.334 3.836 4.170 -0.000 0.000 0.252 126 I C 2.182 178.343 176.117 0.074 0.000 1.119 126 I CA 1.205 62.544 61.300 0.065 0.000 1.384 126 I CB -0.406 37.581 38.000 -0.020 0.000 1.062 126 I HN 0.250 nan 8.210 nan 0.000 0.426 127 D N 0.858 121.280 120.400 0.037 0.000 2.087 127 D HA -0.151 4.488 4.640 -0.000 0.000 0.192 127 D C 2.297 178.625 176.300 0.047 0.000 0.993 127 D CA 1.786 55.808 54.000 0.037 0.000 0.828 127 D CB -0.040 40.769 40.800 0.015 0.000 0.968 127 D HN 0.162 nan 8.370 nan 0.000 0.448 128 S N -0.009 115.706 115.700 0.025 0.000 2.372 128 S HA -0.196 4.274 4.470 -0.000 0.000 0.227 128 S C 2.233 176.825 174.600 -0.014 0.000 1.044 128 S CA 1.089 59.287 58.200 -0.003 0.000 1.050 128 S CB -0.386 62.807 63.200 -0.013 0.000 0.901 128 S HN 0.367 nan 8.310 nan 0.000 0.447 129 I N 1.346 121.941 120.570 0.041 0.000 2.286 129 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 129 I C 2.574 178.733 176.117 0.070 0.000 1.115 129 I CA 1.203 62.532 61.300 0.048 0.000 1.392 129 I CB -0.440 37.669 38.000 0.182 0.000 1.065 129 I HN 0.356 nan 8.210 nan 0.000 0.418 130 E N 0.651 120.959 120.200 0.181 0.000 2.077 130 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 130 E C 1.629 178.266 176.600 0.061 0.000 0.989 130 E CA 1.697 58.219 56.400 0.204 0.000 0.800 130 E CB -0.104 29.740 29.700 0.241 0.000 0.746 130 E HN 0.485 nan 8.360 nan 0.000 0.452 131 D N 0.574 120.984 120.400 0.018 0.000 2.095 131 D HA -0.178 4.462 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 1.601 55.583 54.000 -0.030 0.000 0.836 131 D CB 0.118 40.896 40.800 -0.038 0.000 0.979 131 D HN -0.027 nan 8.370 nan 0.000 0.447 132 R N -1.216 119.151 120.500 -0.223 0.000 2.113 132 R HA -0.183 4.156 4.340 -0.000 0.000 0.244 132 R C 0.617 176.623 176.300 -0.489 0.000 1.142 132 R CA 1.263 57.089 56.100 -0.456 0.000 0.953 132 R CB -0.493 29.353 30.300 -0.756 0.000 0.860 132 R HN 0.372 nan 8.270 nan 0.000 0.438 133 Y N 0.580 120.862 120.300 -0.031 0.000 2.723 133 Y HA 0.253 4.803 4.550 0.000 0.000 0.374 133 Y C -1.651 174.206 175.900 -0.071 0.000 1.062 133 Y CA -3.255 54.809 58.100 -0.059 0.000 1.321 133 Y CB 0.288 38.694 38.460 -0.090 0.000 1.405 133 Y HN 0.048 nan 8.280 nan 0.000 0.583 134 P HA -0.179 nan 4.420 nan 0.000 0.219 134 P C 1.063 178.376 177.300 0.021 0.000 1.146 134 P CA 1.403 64.523 63.100 0.033 0.000 0.808 134 P CB 0.558 32.274 31.700 0.027 0.000 0.779 135 R N -0.310 120.213 120.500 0.037 0.000 2.078 135 R HA 0.016 4.356 4.340 -0.000 0.000 0.224 135 R C 0.884 177.164 176.300 -0.033 0.000 1.149 135 R CA 0.854 56.958 56.100 0.006 0.000 0.916 135 R CB -0.571 29.736 30.300 0.013 0.000 0.821 135 R HN 0.221 nan 8.270 nan 0.000 0.434 136 N N 1.445 120.112 118.700 -0.055 0.000 2.426 136 N HA 0.026 4.766 4.740 -0.000 0.000 0.275 136 N C 0.471 175.879 175.510 -0.170 0.000 1.019 136 N CA -0.120 52.864 53.050 -0.109 0.000 0.941 136 N CB 1.993 40.402 38.487 -0.129 0.000 1.123 136 N HN 0.033 nan 8.380 nan 0.000 0.486 137 L N 3.436 124.541 121.223 -0.196 0.000 2.201 137 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 137 L C 2.233 178.918 176.870 -0.309 0.000 1.105 137 L CA 1.815 56.460 54.840 -0.324 0.000 0.775 137 L CB -0.866 41.040 42.059 -0.256 0.000 0.913 137 L HN 0.722 nan 8.230 nan 0.000 0.440 138 T N -3.682 110.753 114.554 -0.198 0.000 2.821 138 T HA -0.140 4.209 4.350 -0.000 0.000 0.267 138 T C 1.602 176.200 174.700 -0.170 0.000 1.046 138 T CA 1.270 63.277 62.100 -0.155 0.000 1.139 138 T CB -0.454 68.346 68.868 -0.115 0.000 0.871 138 T HN 0.509 nan 8.240 nan 0.000 0.454 139 E N 1.507 121.579 120.200 -0.214 0.000 2.016 139 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 139 E C 2.660 179.169 176.600 -0.152 0.000 0.985 139 E CA 0.694 56.932 56.400 -0.270 0.000 0.802 139 E CB -0.266 29.136 29.700 -0.496 0.000 0.762 139 E HN 0.515 nan 8.360 nan 0.000 0.448 140 R N 0.907 121.334 120.500 -0.122 0.000 2.136 140 R HA -0.194 4.146 4.340 -0.000 0.000 0.242 140 R C 2.575 178.820 176.300 -0.091 0.000 1.131 140 R CA 1.838 57.871 56.100 -0.112 0.000 0.937 140 R CB -1.145 28.823 30.300 -0.553 0.000 0.863 140 R HN 0.064 nan 8.270 nan 0.000 0.435 141 V N 1.024 120.837 119.914 -0.168 0.000 2.219 141 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 141 V C 2.606 178.698 176.094 -0.002 0.000 1.053 141 V CA 2.341 64.635 62.300 -0.010 0.000 1.009 141 V CB -0.684 31.124 31.823 -0.024 0.000 0.636 141 V HN 0.391 nan 8.190 nan 0.000 0.445 142 R N -0.065 120.401 120.500 -0.057 0.000 2.154 142 R HA -0.313 4.027 4.340 -0.000 0.000 0.236 142 R C 2.343 178.579 176.300 -0.108 0.000 1.121 142 R CA 2.593 58.629 56.100 -0.107 0.000 0.915 142 R CB -0.573 29.660 30.300 -0.111 0.000 0.856 142 R HN 0.544 nan 8.270 nan 0.000 0.431 143 E N 0.341 120.522 120.200 -0.032 0.000 2.095 143 E HA -0.264 4.086 4.350 -0.000 0.000 0.212 143 E C 1.835 178.457 176.600 0.036 0.000 1.044 143 E CA 2.582 59.004 56.400 0.036 0.000 0.857 143 E CB -0.442 29.357 29.700 0.166 0.000 0.764 143 E HN 0.437 nan 8.360 nan 0.000 0.462 144 S N 0.143 115.894 115.700 0.085 0.000 2.390 144 S HA -0.269 4.201 4.470 -0.000 0.000 0.234 144 S C 2.051 176.711 174.600 0.100 0.000 1.063 144 S CA 1.806 60.083 58.200 0.128 0.000 1.108 144 S CB -0.698 62.614 63.200 0.187 0.000 0.975 144 S HN 0.299 nan 8.310 nan 0.000 0.442 145 L N 0.693 121.920 121.223 0.007 0.000 2.046 145 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 145 L C 2.845 179.690 176.870 -0.041 0.000 1.077 145 L CA 1.364 56.183 54.840 -0.036 0.000 0.747 145 L CB -0.482 41.386 42.059 -0.317 0.000 0.896 145 L HN 0.247 nan 8.230 nan 0.000 0.432 146 R N 0.651 121.039 120.500 -0.186 0.000 2.094 146 R HA -0.195 4.145 4.340 -0.000 0.000 0.239 146 R C 2.349 178.670 176.300 0.034 0.000 1.137 146 R CA 1.813 57.843 56.100 -0.118 0.000 0.943 146 R CB -0.340 29.902 30.300 -0.095 0.000 0.850 146 R HN 0.282 nan 8.270 nan 0.000 0.433 147 I N -0.801 119.810 120.570 0.070 0.000 2.248 147 I HA -0.326 3.844 4.170 -0.000 0.000 0.248 147 I C 2.185 178.371 176.117 0.114 0.000 1.107 147 I CA 1.450 62.800 61.300 0.084 0.000 1.373 147 I CB -0.435 37.624 38.000 0.099 0.000 1.055 147 I HN 0.436 nan 8.210 nan 0.000 0.418 148 W N 2.268 123.584 121.300 0.026 0.000 2.358 148 W HA -0.235 4.425 4.660 -0.000 0.000 0.303 148 W C 2.597 179.165 176.519 0.083 0.000 1.208 148 W CA 1.686 59.070 57.345 0.066 0.000 1.274 148 W CB -0.092 29.427 29.460 0.098 0.000 1.138 148 W HN -0.074 nan 8.180 nan 0.000 0.515 149 K N -0.020 120.450 120.400 0.118 0.000 2.211 149 K HA -0.152 4.168 4.320 -0.000 0.000 0.203 149 K C 1.506 178.022 176.600 -0.139 0.000 1.050 149 K CA 1.450 57.711 56.287 -0.044 0.000 0.945 149 K CB -0.342 32.293 32.500 0.226 0.000 0.732 149 K HN 0.121 nan 8.250 nan 0.000 0.451 150 N N -0.079 118.570 118.700 -0.085 0.000 2.446 150 N HA -0.046 4.694 4.740 -0.000 0.000 0.179 150 N C 1.105 176.546 175.510 -0.116 0.000 1.054 150 N CA 0.932 53.937 53.050 -0.075 0.000 0.905 150 N CB 0.239 38.709 38.487 -0.030 0.000 0.973 150 N HN 0.172 nan 8.380 nan 0.000 0.448 151 T N 0.603 115.049 114.554 -0.180 0.000 2.942 151 T HA 0.037 4.386 4.350 -0.000 0.000 0.265 151 T C 0.375 174.935 174.700 -0.234 0.000 1.062 151 T CA 0.895 62.885 62.100 -0.184 0.000 1.139 151 T CB 0.174 68.927 68.868 -0.192 0.000 0.883 151 T HN 0.243 nan 8.240 nan 0.000 0.468 152 E N 0.694 120.680 120.200 -0.356 0.000 2.731 152 E HA 0.250 4.600 4.350 -0.000 0.000 0.248 152 E C 0.142 176.583 176.600 -0.265 0.000 1.084 152 E CA -0.241 55.966 56.400 -0.321 0.000 0.776 152 E CB 1.268 30.709 29.700 -0.432 0.000 1.404 152 E HN 0.203 nan 8.360 nan 0.000 0.395 153 K N 1.236 121.541 120.400 -0.158 0.000 2.020 153 K HA -0.208 4.112 4.320 -0.000 0.000 0.212 153 K C 1.367 177.915 176.600 -0.087 0.000 1.050 153 K CA 1.540 57.767 56.287 -0.101 0.000 0.929 153 K CB 0.190 32.652 32.500 -0.063 0.000 0.714 153 K HN 0.360 nan 8.250 nan 0.000 0.443 154 E N 0.138 120.288 120.200 -0.083 0.000 2.170 154 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 154 E C 1.147 177.710 176.600 -0.062 0.000 0.981 154 E CA 0.429 56.794 56.400 -0.059 0.000 0.830 154 E CB 0.110 29.782 29.700 -0.045 0.000 0.775 154 E HN 0.301 nan 8.360 nan 0.000 0.470 155 N N 0.831 119.469 118.700 -0.104 0.000 2.268 155 N HA 0.091 4.831 4.740 -0.000 0.000 0.204 155 N C -0.233 175.233 175.510 -0.074 0.000 1.124 155 N CA 0.035 53.035 53.050 -0.083 0.000 0.838 155 N CB 0.899 39.326 38.487 -0.100 0.000 0.994 155 N HN -0.041 nan 8.380 nan 0.000 0.489 156 A N 1.658 124.395 122.820 -0.138 0.000 2.899 156 A HA 0.187 4.507 4.320 -0.000 0.000 0.287 156 A C 0.692 178.410 177.584 0.224 0.000 1.715 156 A CA -0.201 51.770 52.037 -0.111 0.000 1.393 156 A CB -0.862 18.025 19.000 -0.189 0.000 1.070 156 A HN 0.172 nan 8.150 nan 0.000 0.587 157 T N -1.425 113.344 114.554 0.360 0.000 2.855 157 T HA 0.413 4.763 4.350 -0.000 0.000 0.281 157 T C 1.075 175.934 174.700 0.265 0.000 1.007 157 T CA -0.426 61.822 62.100 0.246 0.000 1.009 157 T CB 1.403 70.370 68.868 0.166 0.000 0.983 157 T HN 0.230 nan 8.240 nan 0.000 0.455 158 V N 2.434 122.421 119.914 0.122 0.000 2.453 158 V HA -0.211 3.909 4.120 -0.000 0.000 0.252 158 V C 3.063 179.184 176.094 0.045 0.000 1.068 158 V CA 2.343 64.665 62.300 0.037 0.000 1.070 158 V CB -1.780 30.033 31.823 -0.016 0.000 0.664 158 V HN 1.103 nan 8.190 nan 0.000 0.461 159 A N 0.055 122.926 122.820 0.084 0.000 1.863 159 A HA -0.394 3.926 4.320 -0.000 0.000 0.218 159 A C 2.142 179.785 177.584 0.098 0.000 1.233 159 A CA 2.777 54.864 52.037 0.083 0.000 0.655 159 A CB -1.119 17.945 19.000 0.107 0.000 0.839 159 A HN 0.686 nan 8.150 nan 0.000 0.454 160 H N -0.173 118.939 119.070 0.070 0.000 2.387 160 H HA -0.050 4.506 4.556 -0.000 0.000 0.299 160 H C 1.802 177.081 175.328 -0.081 0.000 1.099 160 H CA 1.895 57.980 56.048 0.062 0.000 1.315 160 H CB -0.298 29.609 29.762 0.241 0.000 1.380 160 H HN 0.399 nan 8.280 nan 0.000 0.513 161 L N -1.001 120.134 121.223 -0.146 0.000 2.017 161 L HA -0.178 4.161 4.340 -0.000 0.000 0.208 161 L C 2.489 179.223 176.870 -0.227 0.000 1.073 161 L CA 1.237 55.886 54.840 -0.318 0.000 0.745 161 L CB -0.515 41.410 42.059 -0.222 0.000 0.894 161 L HN 0.183 nan 8.230 nan 0.000 0.432 162 V N 0.213 120.049 119.914 -0.130 0.000 2.407 162 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 162 V C 2.630 178.653 176.094 -0.117 0.000 1.055 162 V CA 1.915 64.156 62.300 -0.098 0.000 1.049 162 V CB -1.333 30.458 31.823 -0.054 0.000 0.662 162 V HN 0.585 nan 8.190 nan 0.000 0.455 163 G N -0.305 108.413 108.800 -0.136 0.000 2.422 163 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 163 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 163 G C 1.755 176.522 174.900 -0.221 0.000 1.146 163 G CA 1.073 46.085 45.100 -0.147 0.000 0.769 163 G HN 0.608 nan 8.290 nan 0.000 0.547 164 A N 0.618 123.228 122.820 -0.350 0.000 1.873 164 A HA 0.117 4.437 4.320 -0.000 0.000 0.215 164 A C 2.441 179.913 177.584 -0.186 0.000 1.186 164 A CA 1.229 53.074 52.037 -0.319 0.000 0.616 164 A CB -0.411 18.331 19.000 -0.429 0.000 0.823 164 A HN 0.346 nan 8.150 nan 0.000 0.442 165 L N -1.034 120.093 121.223 -0.160 0.000 2.012 165 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 165 L C 2.789 179.614 176.870 -0.074 0.000 1.073 165 L CA 1.700 56.480 54.840 -0.100 0.000 0.748 165 L CB -0.478 41.531 42.059 -0.083 0.000 0.891 165 L HN 0.347 nan 8.230 nan 0.000 0.431 166 R N -0.240 120.216 120.500 -0.074 0.000 2.189 166 R HA -0.061 4.279 4.340 -0.000 0.000 0.218 166 R C 2.406 178.678 176.300 -0.047 0.000 1.074 166 R CA 1.212 57.281 56.100 -0.052 0.000 0.991 166 R CB -0.244 30.029 30.300 -0.045 0.000 0.883 166 R HN 0.444 nan 8.270 nan 0.000 0.457 167 S N -0.723 114.942 115.700 -0.059 0.000 2.489 167 S HA -0.061 4.409 4.470 -0.000 0.000 0.228 167 S C 1.700 176.275 174.600 -0.041 0.000 0.995 167 S CA 0.344 58.516 58.200 -0.047 0.000 0.934 167 S CB 0.014 63.182 63.200 -0.053 0.000 0.771 167 S HN 0.299 nan 8.310 nan 0.000 0.522 168 C N 1.162 120.433 119.300 -0.047 0.000 2.906 168 C HA 0.411 4.870 4.460 -0.000 0.000 0.274 168 C C 1.061 176.033 174.990 -0.030 0.000 1.257 168 C CA -0.319 58.675 59.018 -0.040 0.000 1.695 168 C CB -1.453 26.260 27.740 -0.046 0.000 1.958 168 C HN 0.680 nan 8.230 nan 0.000 0.619 169 Q N -1.479 118.304 119.800 -0.028 0.000 2.385 169 Q HA -0.186 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 0.743 56.533 55.803 -0.021 0.000 1.335 169 Q CB -1.214 27.514 28.738 -0.016 0.000 1.425 169 Q HN 0.491 nan 8.270 nan 0.000 0.781 170 M N 1.064 120.651 119.600 -0.022 0.000 3.759 170 M HA 0.085 4.565 4.480 -0.000 0.000 0.190 170 M C 1.164 177.451 176.300 -0.021 0.000 1.478 170 M CA 0.375 55.665 55.300 -0.017 0.000 1.691 170 M CB -0.850 31.739 32.600 -0.018 0.000 1.113 170 M HN 0.179 nan 8.290 nan 0.000 0.542 171 N N 0.939 119.628 118.700 -0.018 0.000 2.025 171 N HA -0.165 4.575 4.740 -0.000 0.000 0.194 171 N C 1.608 177.109 175.510 -0.016 0.000 1.044 171 N CA 1.258 54.297 53.050 -0.018 0.000 0.851 171 N CB -0.029 38.449 38.487 -0.015 0.000 1.036 171 N HN 0.390 nan 8.380 nan 0.000 0.422 172 L N 1.267 122.483 121.223 -0.011 0.000 2.137 172 L HA -0.158 4.182 4.340 -0.000 0.000 0.213 172 L C 2.106 178.969 176.870 -0.010 0.000 1.085 172 L CA 1.292 56.127 54.840 -0.009 0.000 0.760 172 L CB -0.354 41.701 42.059 -0.005 0.000 0.893 172 L HN -0.014 nan 8.230 nan 0.000 0.434 173 V N -0.975 118.933 119.914 -0.011 0.000 2.488 173 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 173 V C 2.648 178.729 176.094 -0.021 0.000 1.046 173 V CA 1.243 63.536 62.300 -0.012 0.000 1.053 173 V CB -1.119 30.699 31.823 -0.009 0.000 0.679 173 V HN 0.541 nan 8.190 nan 0.000 0.458 174 A N -0.083 122.720 122.820 -0.028 0.000 1.898 174 A HA -0.220 4.099 4.320 -0.000 0.000 0.216 174 A C 2.011 179.578 177.584 -0.028 0.000 1.181 174 A CA 1.855 53.870 52.037 -0.037 0.000 0.620 174 A CB -0.573 18.401 19.000 -0.043 0.000 0.819 174 A HN 0.498 nan 8.150 nan 0.000 0.442 175 D N 0.309 120.696 120.400 -0.022 0.000 2.120 175 D HA -0.172 4.468 4.640 -0.000 0.000 0.191 175 D C 2.010 178.300 176.300 -0.016 0.000 0.994 175 D CA 1.522 55.512 54.000 -0.017 0.000 0.838 175 D CB -0.524 40.268 40.800 -0.013 0.000 0.976 175 D HN 0.418 nan 8.370 nan 0.000 0.447 176 L N 0.584 121.798 121.223 -0.015 0.000 2.043 176 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 176 L C 2.643 179.502 176.870 -0.018 0.000 1.075 176 L CA 0.766 55.597 54.840 -0.014 0.000 0.752 176 L CB -0.541 41.512 42.059 -0.011 0.000 0.891 176 L HN -0.034 nan 8.230 nan 0.000 0.432 177 V N -0.473 119.426 119.914 -0.024 0.000 2.490 177 V HA -0.299 3.820 4.120 -0.000 0.000 0.250 177 V C 2.437 178.510 176.094 -0.034 0.000 1.061 177 V CA 1.925 64.205 62.300 -0.033 0.000 1.064 177 V CB -0.505 31.293 31.823 -0.043 0.000 0.670 177 V HN 0.563 nan 8.190 nan 0.000 0.461 178 Q N -0.056 119.727 119.800 -0.027 0.000 2.137 178 Q HA -0.163 4.177 4.340 -0.000 0.000 0.198 178 Q C 2.086 178.075 176.000 -0.018 0.000 0.960 178 Q CA 1.338 57.128 55.803 -0.022 0.000 0.847 178 Q CB 0.053 28.780 28.738 -0.018 0.000 0.915 178 Q HN 0.729 nan 8.270 nan 0.000 0.448 179 E N -0.306 119.884 120.200 -0.016 0.000 2.285 179 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 179 E C 1.874 178.465 176.600 -0.014 0.000 0.997 179 E CA 0.798 57.190 56.400 -0.013 0.000 0.845 179 E CB 0.395 30.088 29.700 -0.011 0.000 0.782 179 E HN 0.175 nan 8.360 nan 0.000 0.491 180 V N 1.265 121.168 119.914 -0.018 0.000 2.788 180 V HA -0.129 3.991 4.120 -0.000 0.000 0.251 180 V C 2.036 178.116 176.094 -0.023 0.000 1.068 180 V CA 1.063 63.351 62.300 -0.020 0.000 1.090 180 V CB -0.052 31.757 31.823 -0.023 0.000 0.710 180 V HN 0.177 nan 8.190 nan 0.000 0.467 181 Q N -0.259 119.525 119.800 -0.026 0.000 2.269 181 Q HA -0.060 4.279 4.340 -0.000 0.000 0.201 181 Q C 2.145 178.135 176.000 -0.017 0.000 0.946 181 Q CA 1.066 56.853 55.803 -0.026 0.000 0.877 181 Q CB 0.026 28.747 28.738 -0.029 0.000 0.963 181 Q HN 0.693 nan 8.270 nan 0.000 0.472 182 Q N -0.325 119.467 119.800 -0.014 0.000 2.163 182 Q HA 0.103 4.443 4.340 -0.000 0.000 0.198 182 Q C 1.947 177.942 176.000 -0.009 0.000 0.954 182 Q CA 0.895 56.692 55.803 -0.009 0.000 0.851 182 Q CB 0.040 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 1.153 123.967 122.820 -0.010 0.000 1.969 183 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 183 A C 1.458 179.037 177.584 -0.008 0.000 1.169 183 A CA 0.586 52.618 52.037 -0.008 0.000 0.635 183 A CB -0.167 18.828 19.000 -0.009 0.000 0.810 183 A HN 0.085 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