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_K 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 0.809 121.021 120.200 0.020 0.000 2.060 94 E HA 0.073 4.423 4.350 -0.000 0.000 0.189 94 E C 2.032 178.648 176.600 0.026 0.000 0.974 94 E CA 1.020 57.441 56.400 0.035 0.000 0.808 94 E CB 0.132 29.856 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 4.239 4.350 -0.000 0.000 0.194 95 E C 1.377 177.958 176.600 -0.032 0.000 0.997 95 E CA 0.424 56.825 56.400 0.002 0.000 0.845 95 E CB 0.117 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 1.261 121.634 120.400 -0.045 0.000 2.078 96 D HA -0.122 4.518 4.640 -0.000 0.000 0.193 96 D C 2.108 178.311 176.300 -0.162 0.000 0.990 96 D CA 0.886 54.842 54.000 -0.074 0.000 0.827 96 D CB -0.174 40.595 40.800 -0.052 0.000 0.975 96 D HN 0.140 nan 8.370 nan 0.000 0.451 97 L N 0.485 121.584 121.223 -0.207 0.000 2.127 97 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 97 L C 2.745 179.144 176.870 -0.785 0.000 1.089 97 L CA 0.688 55.209 54.840 -0.532 0.000 0.757 97 L CB -0.410 41.458 42.059 -0.317 0.000 0.899 97 L HN 0.149 nan 8.230 nan 0.000 0.434 98 C N -0.266 118.898 119.300 -0.226 0.000 2.436 98 C HA -0.152 4.308 4.460 -0.000 0.000 0.277 98 C C 3.165 178.140 174.990 -0.024 0.000 1.241 98 C CA 0.803 59.832 59.018 0.018 0.000 1.721 98 C CB -1.035 26.744 27.740 0.064 0.000 2.043 98 C HN 0.632 nan 8.230 nan 0.000 0.472 99 A N 0.381 123.158 122.820 -0.071 0.000 1.933 99 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 99 A C 2.321 179.862 177.584 -0.072 0.000 1.175 99 A CA 2.136 54.144 52.037 -0.049 0.000 0.628 99 A CB -0.811 18.160 19.000 -0.048 0.000 0.814 99 A HN 0.596 nan 8.150 nan 0.000 0.444 100 A N -1.006 121.708 122.820 -0.177 0.000 1.898 100 A HA 0.090 4.410 4.320 -0.000 0.000 0.216 100 A C 1.858 179.398 177.584 -0.072 0.000 1.181 100 A CA 1.404 53.336 52.037 -0.174 0.000 0.620 100 A CB -0.695 18.137 19.000 -0.281 0.000 0.819 100 A HN 0.418 nan 8.150 nan 0.000 0.442 101 F N 1.297 121.258 119.950 0.018 0.000 2.161 101 F HA -0.160 4.367 4.527 -0.000 0.000 0.300 101 F C 2.226 178.028 175.800 0.002 0.000 1.089 101 F CA 1.000 59.009 58.000 0.016 0.000 1.282 101 F CB -0.864 38.156 39.000 0.035 0.000 1.010 101 F HN 0.263 nan 8.300 nan 0.000 0.485 102 N N 0.281 119.085 118.700 0.172 0.000 2.188 102 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 102 N C 2.120 177.662 175.510 0.053 0.000 1.018 102 N CA 1.341 54.445 53.050 0.090 0.000 0.858 102 N CB -0.605 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 1.790 121.727 119.914 0.039 0.000 2.379 103 V HA -0.096 4.024 4.120 -0.000 0.000 0.245 103 V C 2.322 178.434 176.094 0.029 0.000 1.044 103 V CA 0.997 63.309 62.300 0.020 0.000 1.036 103 V CB -0.304 31.520 31.823 0.002 0.000 0.664 103 V HN 0.172 nan 8.190 nan 0.000 0.453 104 I N -0.521 120.080 120.570 0.052 0.000 2.163 104 I HA -0.241 3.929 4.170 -0.000 0.000 0.240 104 I C 2.670 178.817 176.117 0.050 0.000 1.081 104 I CA 1.460 62.793 61.300 0.056 0.000 1.353 104 I CB -0.599 37.456 38.000 0.091 0.000 1.054 104 I HN 0.331 nan 8.210 nan 0.000 0.407 105 C N 0.951 120.289 119.300 0.064 0.000 2.393 105 C HA -0.218 4.242 4.460 -0.000 0.000 0.276 105 C C 1.864 176.855 174.990 0.001 0.000 1.215 105 C CA 0.910 59.942 59.018 0.024 0.000 1.743 105 C CB -1.074 26.679 27.740 0.022 0.000 2.044 105 C HN 0.497 nan 8.230 nan 0.000 0.464 106 D N 0.056 120.461 120.400 0.007 0.000 2.344 106 D HA 0.019 4.658 4.640 -0.000 0.000 0.242 106 D C 0.960 177.259 176.300 -0.000 0.000 1.159 106 D CA 0.615 54.612 54.000 -0.005 0.000 0.859 106 D CB -0.325 40.473 40.800 -0.003 0.000 0.925 106 D HN 0.578 nan 8.370 nan 0.000 0.510 107 N N -1.132 117.572 118.700 0.006 0.000 1.952 107 N HA -0.047 4.693 4.740 -0.000 0.000 0.231 107 N C 1.230 176.750 175.510 0.017 0.000 1.378 107 N CA 0.111 53.167 53.050 0.009 0.000 0.828 107 N CB 0.444 38.936 38.487 0.009 0.000 1.097 107 N HN -0.167 nan 8.380 nan 0.000 0.476 108 V N 0.199 120.129 119.914 0.027 0.000 2.251 108 V HA 0.281 4.401 4.120 -0.000 0.000 0.233 108 V C 1.900 178.030 176.094 0.061 0.000 1.041 108 V CA 1.722 64.052 62.300 0.051 0.000 1.000 108 V CB -1.253 30.619 31.823 0.082 0.000 0.643 108 V HN 0.497 nan 8.190 nan 0.000 0.460 109 G N -0.529 108.307 108.800 0.060 0.000 2.514 109 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.265 109 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.265 109 G C 0.761 175.775 174.900 0.190 0.000 1.150 109 G CA 0.590 45.723 45.100 0.054 0.000 0.959 109 G HN 0.354 nan 8.290 nan 0.000 0.556 110 K N 0.229 120.728 120.400 0.165 0.000 2.126 110 K HA -0.254 4.066 4.320 -0.000 0.000 0.224 110 K C 1.170 177.950 176.600 0.300 0.000 0.816 110 K CA 2.375 58.789 56.287 0.211 0.000 0.984 110 K CB -0.650 31.915 32.500 0.108 0.000 0.652 110 K HN 0.608 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 0.141 54.181 54.000 0.068 0.000 0.902 111 D CB -0.731 40.077 40.800 0.012 0.000 1.131 111 D HN 0.436 nan 8.370 nan 0.000 0.447 112 W N 0.890 122.186 121.300 -0.007 0.000 2.353 112 W HA -0.142 4.519 4.660 0.001 0.000 0.319 112 W C 1.534 178.048 176.519 -0.009 0.000 1.207 112 W CA 0.211 57.551 57.345 -0.008 0.000 1.291 112 W CB -1.162 28.298 29.460 0.001 0.000 1.159 112 W HN 0.020 nan 8.180 nan 0.000 0.478 113 R N 0.642 120.579 120.500 -0.939 0.000 2.133 113 R HA -0.184 4.156 4.340 -0.000 0.000 0.247 113 R C 2.582 178.667 176.300 -0.358 0.000 1.151 113 R CA 2.356 57.938 56.100 -0.864 0.000 0.971 113 R CB -0.406 29.222 30.300 -1.119 0.000 0.866 113 R HN 0.267 nan 8.270 nan 0.000 0.447 114 R N 0.153 120.500 120.500 -0.254 0.000 2.083 114 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 114 R C 2.327 178.570 176.300 -0.096 0.000 1.137 114 R CA 1.370 57.385 56.100 -0.141 0.000 0.951 114 R CB -0.485 29.759 30.300 -0.093 0.000 0.851 114 R HN 0.126 nan 8.270 nan 0.000 0.434 115 L N 0.804 121.988 121.223 -0.065 0.000 2.017 115 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 115 L C 2.261 179.106 176.870 -0.043 0.000 1.073 115 L CA 2.016 56.831 54.840 -0.042 0.000 0.745 115 L CB -0.771 41.292 42.059 0.007 0.000 0.894 115 L HN 0.157 nan 8.230 nan 0.000 0.432 116 A N -0.140 122.669 122.820 -0.019 0.000 1.873 116 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 116 A C 2.408 179.990 177.584 -0.002 0.000 1.193 116 A CA 2.251 54.294 52.037 0.011 0.000 0.629 116 A CB -0.695 18.307 19.000 0.002 0.000 0.826 116 A HN 0.535 nan 8.150 nan 0.000 0.447 117 R N -1.113 119.362 120.500 -0.042 0.000 2.091 117 R HA -0.158 4.182 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 1.444 57.529 56.100 -0.023 0.000 0.959 117 R CB -0.374 29.894 30.300 -0.052 0.000 0.856 117 R HN 0.544 nan 8.270 nan 0.000 0.437 118 Q N 0.625 120.409 119.800 -0.026 0.000 2.170 118 Q HA -0.071 4.269 4.340 -0.000 0.000 0.203 118 Q C 1.840 177.840 176.000 -0.001 0.000 0.976 118 Q CA 1.110 56.895 55.803 -0.029 0.000 0.858 118 Q CB -0.063 28.626 28.738 -0.082 0.000 0.907 118 Q HN 0.408 nan 8.270 nan 0.000 0.433 119 L N 0.772 121.991 121.223 -0.007 0.000 2.660 119 L HA 0.054 4.394 4.340 -0.000 0.000 0.238 119 L C 0.099 177.153 176.870 0.307 0.000 1.161 119 L CA -0.007 54.865 54.840 0.054 0.000 0.937 119 L CB -0.232 41.745 42.059 -0.137 0.000 1.122 119 L HN 0.125 nan 8.230 nan 0.000 0.435 120 K N -0.149 120.367 120.400 0.193 0.000 3.148 120 K HA -0.159 4.161 4.320 -0.000 0.000 0.267 120 K C -0.541 176.156 176.600 0.162 0.000 0.996 120 K CA 0.057 56.446 56.287 0.170 0.000 0.737 120 K CB -1.555 31.064 32.500 0.198 0.000 1.308 120 K HN 0.095 nan 8.250 nan 0.000 0.470 121 V N 2.203 122.197 119.914 0.133 0.000 2.333 121 V HA 0.085 4.205 4.120 -0.000 0.000 0.274 121 V C 0.775 176.907 176.094 0.064 0.000 1.028 121 V CA -0.378 61.992 62.300 0.117 0.000 0.851 121 V CB 1.394 33.295 31.823 0.130 0.000 1.000 121 V HN 0.483 nan 8.190 nan 0.000 0.456 122 S N 3.004 118.737 115.700 0.054 0.000 2.554 122 S HA -0.030 4.440 4.470 -0.000 0.000 0.290 122 S C 0.748 175.360 174.600 0.020 0.000 1.309 122 S CA -0.222 57.997 58.200 0.030 0.000 1.047 122 S CB 0.523 63.738 63.200 0.026 0.000 0.828 122 S HN 0.721 nan 8.310 nan 0.000 0.509 123 D N 1.791 122.192 120.400 0.003 0.000 2.269 123 D HA -0.067 4.573 4.640 -0.000 0.000 0.208 123 D C 2.176 178.477 176.300 0.002 0.000 0.963 123 D CA 1.617 55.611 54.000 -0.010 0.000 0.864 123 D CB -0.714 40.072 40.800 -0.024 0.000 0.936 123 D HN 0.912 nan 8.370 nan 0.000 0.505 124 T N -0.491 114.067 114.554 0.007 0.000 2.778 124 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 124 T C 1.814 176.522 174.700 0.014 0.000 1.050 124 T CA 1.067 63.172 62.100 0.008 0.000 1.137 124 T CB -0.066 68.806 68.868 0.008 0.000 0.860 124 T HN 0.161 nan 8.240 nan 0.000 0.468 125 K N 0.744 121.157 120.400 0.023 0.000 2.078 125 K HA 0.316 4.636 4.320 -0.000 0.000 0.203 125 K C 2.385 179.014 176.600 0.048 0.000 1.043 125 K CA 0.854 57.161 56.287 0.033 0.000 0.960 125 K CB -0.265 32.261 32.500 0.044 0.000 0.761 125 K HN 0.261 nan 8.250 nan 0.000 0.448 126 I N 2.145 122.744 120.570 0.049 0.000 2.300 126 I HA -0.335 3.835 4.170 -0.000 0.000 0.252 126 I C 2.180 178.342 176.117 0.075 0.000 1.119 126 I CA 1.201 62.540 61.300 0.065 0.000 1.384 126 I CB -0.410 37.578 38.000 -0.020 0.000 1.062 126 I HN 0.250 nan 8.210 nan 0.000 0.426 127 D N 0.876 121.298 120.400 0.037 0.000 2.087 127 D HA -0.154 4.486 4.640 -0.000 0.000 0.192 127 D C 2.297 178.626 176.300 0.047 0.000 0.993 127 D CA 1.816 55.838 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 0.164 nan 8.370 nan 0.000 0.448 128 S N -0.006 115.709 115.700 0.025 0.000 2.372 128 S HA -0.199 4.271 4.470 -0.000 0.000 0.227 128 S C 2.236 176.827 174.600 -0.014 0.000 1.044 128 S CA 1.106 59.303 58.200 -0.003 0.000 1.050 128 S CB -0.393 62.799 63.200 -0.013 0.000 0.901 128 S HN 0.367 nan 8.310 nan 0.000 0.447 129 I N 1.336 121.930 120.570 0.040 0.000 2.286 129 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 129 I C 2.582 178.740 176.117 0.069 0.000 1.115 129 I CA 1.208 62.536 61.300 0.047 0.000 1.392 129 I CB -0.437 37.672 38.000 0.181 0.000 1.065 129 I HN 0.356 nan 8.210 nan 0.000 0.418 130 E N 0.647 120.955 120.200 0.180 0.000 2.077 130 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 130 E C 1.630 178.267 176.600 0.061 0.000 0.989 130 E CA 1.686 58.208 56.400 0.205 0.000 0.800 130 E CB -0.098 29.746 29.700 0.241 0.000 0.746 130 E HN 0.482 nan 8.360 nan 0.000 0.452 131 D N 0.570 120.981 120.400 0.018 0.000 2.095 131 D HA -0.178 4.462 4.640 -0.000 0.000 0.192 131 D C 1.977 178.217 176.300 -0.101 0.000 0.990 131 D CA 1.603 55.585 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 -0.029 nan 8.370 nan 0.000 0.447 132 R N -1.212 119.154 120.500 -0.223 0.000 2.113 132 R HA -0.185 4.155 4.340 -0.000 0.000 0.244 132 R C 0.617 176.625 176.300 -0.485 0.000 1.142 132 R CA 1.271 57.097 56.100 -0.457 0.000 0.953 132 R CB -0.502 29.343 30.300 -0.757 0.000 0.860 132 R HN 0.373 nan 8.270 nan 0.000 0.438 133 Y N 0.582 120.864 120.300 -0.030 0.000 2.723 133 Y HA 0.253 4.803 4.550 -0.000 0.000 0.374 133 Y C -1.649 174.209 175.900 -0.070 0.000 1.062 133 Y CA -3.249 54.816 58.100 -0.059 0.000 1.321 133 Y CB 0.286 38.692 38.460 -0.090 0.000 1.405 133 Y HN 0.049 nan 8.280 nan 0.000 0.583 134 P HA -0.179 nan 4.420 nan 0.000 0.219 134 P C 1.069 178.382 177.300 0.022 0.000 1.146 134 P CA 1.409 64.529 63.100 0.034 0.000 0.808 134 P CB 0.557 32.273 31.700 0.028 0.000 0.779 135 R N -0.312 120.211 120.500 0.038 0.000 2.078 135 R HA 0.012 4.352 4.340 -0.000 0.000 0.224 135 R C 0.889 177.169 176.300 -0.033 0.000 1.149 135 R CA 0.868 56.972 56.100 0.007 0.000 0.916 135 R CB -0.578 29.729 30.300 0.013 0.000 0.821 135 R HN 0.227 nan 8.270 nan 0.000 0.434 136 N N 1.381 120.048 118.700 -0.055 0.000 2.426 136 N HA 0.028 4.767 4.740 -0.000 0.000 0.275 136 N C 0.465 175.872 175.510 -0.171 0.000 1.019 136 N CA -0.129 52.855 53.050 -0.110 0.000 0.941 136 N CB 2.010 40.419 38.487 -0.130 0.000 1.123 136 N HN 0.029 nan 8.380 nan 0.000 0.486 137 L N 3.378 124.484 121.223 -0.195 0.000 2.201 137 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 137 L C 2.245 178.931 176.870 -0.307 0.000 1.105 137 L CA 1.803 56.450 54.840 -0.322 0.000 0.775 137 L CB -0.872 41.035 42.059 -0.255 0.000 0.913 137 L HN 0.729 nan 8.230 nan 0.000 0.440 138 T N -3.618 110.818 114.554 -0.198 0.000 2.821 138 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 138 T C 1.602 176.199 174.700 -0.171 0.000 1.046 138 T CA 1.299 63.305 62.100 -0.156 0.000 1.139 138 T CB -0.462 68.337 68.868 -0.115 0.000 0.871 138 T HN 0.509 nan 8.240 nan 0.000 0.454 139 E N 1.487 121.558 120.200 -0.216 0.000 2.016 139 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 139 E C 2.665 179.172 176.600 -0.154 0.000 0.985 139 E CA 0.702 56.938 56.400 -0.272 0.000 0.802 139 E CB -0.267 29.133 29.700 -0.500 0.000 0.762 139 E HN 0.517 nan 8.360 nan 0.000 0.448 140 R N 0.904 121.329 120.500 -0.124 0.000 2.136 140 R HA -0.193 4.147 4.340 -0.000 0.000 0.242 140 R C 2.575 178.819 176.300 -0.092 0.000 1.131 140 R CA 1.826 57.859 56.100 -0.112 0.000 0.937 140 R CB -1.133 28.833 30.300 -0.557 0.000 0.863 140 R HN 0.064 nan 8.270 nan 0.000 0.435 141 V N 1.023 120.834 119.914 -0.170 0.000 2.219 141 V HA -0.346 3.774 4.120 -0.000 0.000 0.248 141 V C 2.602 178.695 176.094 -0.002 0.000 1.053 141 V CA 2.340 64.634 62.300 -0.010 0.000 1.009 141 V CB -0.685 31.123 31.823 -0.025 0.000 0.636 141 V HN 0.391 nan 8.190 nan 0.000 0.445 142 R N -0.069 120.398 120.500 -0.056 0.000 2.154 142 R HA -0.314 4.026 4.340 -0.000 0.000 0.236 142 R C 2.341 178.577 176.300 -0.108 0.000 1.121 142 R CA 2.599 58.635 56.100 -0.107 0.000 0.915 142 R CB -0.576 29.658 30.300 -0.110 0.000 0.856 142 R HN 0.545 nan 8.270 nan 0.000 0.431 143 E N 0.340 120.521 120.200 -0.031 0.000 2.095 143 E HA -0.265 4.085 4.350 -0.000 0.000 0.212 143 E C 1.837 178.459 176.600 0.036 0.000 1.044 143 E CA 2.584 59.006 56.400 0.037 0.000 0.857 143 E CB -0.451 29.349 29.700 0.167 0.000 0.764 143 E HN 0.438 nan 8.360 nan 0.000 0.462 144 S N 0.144 115.895 115.700 0.085 0.000 2.390 144 S HA -0.271 4.199 4.470 -0.000 0.000 0.234 144 S C 2.053 176.712 174.600 0.098 0.000 1.063 144 S CA 1.815 60.091 58.200 0.128 0.000 1.108 144 S CB -0.707 62.605 63.200 0.187 0.000 0.975 144 S HN 0.299 nan 8.310 nan 0.000 0.442 145 L N 0.698 121.924 121.223 0.005 0.000 2.046 145 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 145 L C 2.845 179.690 176.870 -0.043 0.000 1.077 145 L CA 1.372 56.188 54.840 -0.039 0.000 0.747 145 L CB -0.484 41.382 42.059 -0.321 0.000 0.896 145 L HN 0.248 nan 8.230 nan 0.000 0.432 146 R N 0.648 121.035 120.500 -0.187 0.000 2.094 146 R HA -0.196 4.144 4.340 -0.000 0.000 0.239 146 R C 2.347 178.667 176.300 0.033 0.000 1.137 146 R CA 1.815 57.843 56.100 -0.119 0.000 0.943 146 R CB -0.341 29.902 30.300 -0.095 0.000 0.850 146 R HN 0.285 nan 8.270 nan 0.000 0.433 147 I N -0.812 119.800 120.570 0.070 0.000 2.248 147 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 147 I C 2.182 178.368 176.117 0.116 0.000 1.107 147 I CA 1.430 62.781 61.300 0.084 0.000 1.373 147 I CB -0.431 37.628 38.000 0.099 0.000 1.055 147 I HN 0.435 nan 8.210 nan 0.000 0.418 148 W N 2.271 123.586 121.300 0.025 0.000 2.358 148 W HA -0.232 4.428 4.660 -0.000 0.000 0.303 148 W C 2.596 179.164 176.519 0.082 0.000 1.208 148 W CA 1.671 59.055 57.345 0.065 0.000 1.274 148 W CB -0.088 29.430 29.460 0.097 0.000 1.138 148 W HN -0.076 nan 8.180 nan 0.000 0.515 149 K N -0.008 120.462 120.400 0.117 0.000 2.211 149 K HA -0.154 4.166 4.320 -0.000 0.000 0.203 149 K C 1.511 178.028 176.600 -0.139 0.000 1.050 149 K CA 1.461 57.721 56.287 -0.045 0.000 0.945 149 K CB -0.348 32.286 32.500 0.224 0.000 0.732 149 K HN 0.120 nan 8.250 nan 0.000 0.451 150 N N -0.060 118.590 118.700 -0.084 0.000 2.446 150 N HA -0.048 4.692 4.740 -0.000 0.000 0.179 150 N C 1.107 176.548 175.510 -0.115 0.000 1.054 150 N CA 0.950 53.955 53.050 -0.075 0.000 0.905 150 N CB 0.227 38.697 38.487 -0.029 0.000 0.973 150 N HN 0.177 nan 8.380 nan 0.000 0.448 151 T N 0.582 115.028 114.554 -0.179 0.000 2.942 151 T HA 0.041 4.390 4.350 -0.000 0.000 0.265 151 T C 0.379 174.938 174.700 -0.235 0.000 1.062 151 T CA 0.878 62.868 62.100 -0.183 0.000 1.139 151 T CB 0.182 68.937 68.868 -0.188 0.000 0.883 151 T HN 0.241 nan 8.240 nan 0.000 0.468 152 E N 0.711 120.697 120.200 -0.358 0.000 2.731 152 E HA 0.251 4.601 4.350 -0.000 0.000 0.248 152 E C 0.143 176.584 176.600 -0.265 0.000 1.084 152 E CA -0.241 55.966 56.400 -0.322 0.000 0.776 152 E CB 1.267 30.706 29.700 -0.435 0.000 1.404 152 E HN 0.203 nan 8.360 nan 0.000 0.395 153 K N 1.233 121.539 120.400 -0.157 0.000 2.020 153 K HA -0.208 4.112 4.320 -0.000 0.000 0.212 153 K C 1.365 177.913 176.600 -0.087 0.000 1.050 153 K CA 1.539 57.766 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 0.127 120.277 120.200 -0.083 0.000 2.170 154 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 154 E C 1.156 177.718 176.600 -0.062 0.000 0.981 154 E CA 0.424 56.789 56.400 -0.059 0.000 0.830 154 E CB 0.112 29.785 29.700 -0.045 0.000 0.775 154 E HN 0.300 nan 8.360 nan 0.000 0.470 155 N N 0.836 119.473 118.700 -0.104 0.000 2.268 155 N HA 0.089 4.829 4.740 -0.000 0.000 0.204 155 N C -0.218 175.246 175.510 -0.076 0.000 1.124 155 N CA 0.036 53.036 53.050 -0.084 0.000 0.838 155 N CB 0.888 39.314 38.487 -0.101 0.000 0.994 155 N HN -0.041 nan 8.380 nan 0.000 0.489 156 A N 1.668 124.403 122.820 -0.142 0.000 2.899 156 A HA 0.183 4.503 4.320 -0.000 0.000 0.287 156 A C 0.691 178.411 177.584 0.227 0.000 1.715 156 A CA -0.189 51.780 52.037 -0.113 0.000 1.393 156 A CB -0.874 18.011 19.000 -0.192 0.000 1.070 156 A HN 0.173 nan 8.150 nan 0.000 0.587 157 T N -1.411 113.360 114.554 0.362 0.000 2.855 157 T HA 0.413 4.763 4.350 -0.000 0.000 0.281 157 T C 1.071 175.931 174.700 0.266 0.000 1.007 157 T CA -0.427 61.821 62.100 0.247 0.000 1.009 157 T CB 1.404 70.372 68.868 0.166 0.000 0.983 157 T HN 0.230 nan 8.240 nan 0.000 0.455 158 V N 2.454 122.442 119.914 0.123 0.000 2.453 158 V HA -0.211 3.909 4.120 -0.000 0.000 0.252 158 V C 3.061 179.182 176.094 0.045 0.000 1.068 158 V CA 2.347 64.669 62.300 0.037 0.000 1.070 158 V CB -1.777 30.036 31.823 -0.016 0.000 0.664 158 V HN 1.103 nan 8.190 nan 0.000 0.461 159 A N 0.055 122.925 122.820 0.084 0.000 1.863 159 A HA -0.394 3.925 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 2.777 54.864 52.037 0.084 0.000 0.655 159 A CB -1.126 17.939 19.000 0.109 0.000 0.839 159 A HN 0.684 nan 8.150 nan 0.000 0.454 160 H N -0.154 118.959 119.070 0.071 0.000 2.387 160 H HA -0.059 4.497 4.556 -0.000 0.000 0.299 160 H C 1.807 177.088 175.328 -0.079 0.000 1.099 160 H CA 1.916 58.002 56.048 0.062 0.000 1.315 160 H CB -0.310 29.596 29.762 0.240 0.000 1.380 160 H HN 0.398 nan 8.280 nan 0.000 0.513 161 L N -0.994 120.139 121.223 -0.149 0.000 2.017 161 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 161 L C 2.503 179.237 176.870 -0.227 0.000 1.073 161 L CA 1.274 55.922 54.840 -0.318 0.000 0.745 161 L CB -0.537 41.389 42.059 -0.222 0.000 0.894 161 L HN 0.183 nan 8.230 nan 0.000 0.432 162 V N 0.222 120.058 119.914 -0.130 0.000 2.407 162 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 162 V C 2.631 178.654 176.094 -0.117 0.000 1.055 162 V CA 1.923 64.164 62.300 -0.098 0.000 1.049 162 V CB -1.346 30.445 31.823 -0.054 0.000 0.662 162 V HN 0.588 nan 8.190 nan 0.000 0.455 163 G N -0.312 108.406 108.800 -0.137 0.000 2.422 163 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 163 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 163 G C 1.754 176.522 174.900 -0.220 0.000 1.146 163 G CA 1.078 46.089 45.100 -0.147 0.000 0.769 163 G HN 0.610 nan 8.290 nan 0.000 0.547 164 A N 0.614 123.225 122.820 -0.347 0.000 1.873 164 A HA 0.119 4.439 4.320 -0.000 0.000 0.215 164 A C 2.441 179.915 177.584 -0.184 0.000 1.186 164 A CA 1.226 53.073 52.037 -0.316 0.000 0.616 164 A CB -0.410 18.334 19.000 -0.426 0.000 0.823 164 A HN 0.346 nan 8.150 nan 0.000 0.442 165 L N -1.032 120.095 121.223 -0.159 0.000 2.012 165 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 165 L C 2.791 179.617 176.870 -0.073 0.000 1.073 165 L CA 1.706 56.486 54.840 -0.099 0.000 0.748 165 L CB -0.478 41.532 42.059 -0.082 0.000 0.891 165 L HN 0.347 nan 8.230 nan 0.000 0.431 166 R N -0.247 120.209 120.500 -0.074 0.000 2.189 166 R HA -0.060 4.280 4.340 -0.000 0.000 0.218 166 R C 2.405 178.677 176.300 -0.047 0.000 1.074 166 R CA 1.211 57.280 56.100 -0.052 0.000 0.991 166 R CB -0.241 30.033 30.300 -0.044 0.000 0.883 166 R HN 0.443 nan 8.270 nan 0.000 0.457 167 S N -0.713 114.952 115.700 -0.059 0.000 2.489 167 S HA -0.061 4.409 4.470 -0.000 0.000 0.228 167 S C 1.694 176.269 174.600 -0.041 0.000 0.995 167 S CA 0.346 58.519 58.200 -0.046 0.000 0.934 167 S CB 0.014 63.182 63.200 -0.053 0.000 0.771 167 S HN 0.298 nan 8.310 nan 0.000 0.522 168 C N 1.157 120.429 119.300 -0.047 0.000 2.906 168 C HA 0.410 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 -0.332 58.662 59.018 -0.040 0.000 1.695 168 C CB -1.449 26.263 27.740 -0.046 0.000 1.958 168 C HN 0.678 nan 8.230 nan 0.000 0.619 169 Q N -1.463 118.320 119.800 -0.028 0.000 2.385 169 Q HA -0.187 4.153 4.340 -0.000 0.000 0.215 169 Q C 0.253 176.242 176.000 -0.018 0.000 0.671 169 Q CA 0.745 56.535 55.803 -0.021 0.000 1.335 169 Q CB -1.204 27.525 28.738 -0.016 0.000 1.425 169 Q HN 0.491 nan 8.270 nan 0.000 0.781 170 M N 1.056 120.642 119.600 -0.022 0.000 3.742 170 M HA 0.086 4.566 4.480 -0.000 0.000 0.197 170 M C 1.164 177.452 176.300 -0.021 0.000 1.417 170 M CA 0.365 55.654 55.300 -0.017 0.000 1.653 170 M CB -0.839 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 0.935 119.624 118.700 -0.018 0.000 2.025 171 N HA -0.168 4.572 4.740 -0.000 0.000 0.194 171 N C 1.609 177.109 175.510 -0.016 0.000 1.044 171 N CA 1.268 54.307 53.050 -0.018 0.000 0.851 171 N CB -0.032 38.446 38.487 -0.015 0.000 1.036 171 N HN 0.390 nan 8.380 nan 0.000 0.422 172 L N 1.268 122.484 121.223 -0.011 0.000 2.137 172 L HA -0.158 4.181 4.340 -0.000 0.000 0.213 172 L C 2.106 178.970 176.870 -0.010 0.000 1.085 172 L CA 1.297 56.131 54.840 -0.009 0.000 0.760 172 L CB -0.356 41.699 42.059 -0.005 0.000 0.893 172 L HN -0.012 nan 8.230 nan 0.000 0.434 173 V N -0.981 118.927 119.914 -0.011 0.000 2.488 173 V HA -0.114 4.006 4.120 -0.000 0.000 0.246 173 V C 2.643 178.725 176.094 -0.021 0.000 1.046 173 V CA 1.236 63.529 62.300 -0.012 0.000 1.053 173 V CB -1.113 30.705 31.823 -0.008 0.000 0.679 173 V HN 0.542 nan 8.190 nan 0.000 0.458 174 A N -0.091 122.712 122.820 -0.028 0.000 1.898 174 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 174 A C 2.013 179.580 177.584 -0.028 0.000 1.181 174 A CA 1.830 53.845 52.037 -0.037 0.000 0.620 174 A CB -0.567 18.407 19.000 -0.043 0.000 0.819 174 A HN 0.494 nan 8.150 nan 0.000 0.442 175 D N 0.318 120.705 120.400 -0.022 0.000 2.120 175 D HA -0.173 4.467 4.640 -0.000 0.000 0.191 175 D C 2.012 178.302 176.300 -0.016 0.000 0.994 175 D CA 1.527 55.517 54.000 -0.017 0.000 0.838 175 D CB -0.523 40.269 40.800 -0.013 0.000 0.976 175 D HN 0.416 nan 8.370 nan 0.000 0.447 176 L N 0.580 121.794 121.223 -0.015 0.000 2.051 176 L HA -0.206 4.134 4.340 -0.000 0.000 0.214 176 L C 2.656 179.515 176.870 -0.019 0.000 1.076 176 L CA 0.779 55.610 54.840 -0.014 0.000 0.758 176 L CB -0.562 41.491 42.059 -0.011 0.000 0.890 176 L HN -0.034 nan 8.230 nan 0.000 0.433 177 V N -0.442 119.458 119.914 -0.024 0.000 2.490 177 V HA -0.310 3.810 4.120 -0.000 0.000 0.250 177 V C 2.454 178.527 176.094 -0.034 0.000 1.061 177 V CA 1.977 64.257 62.300 -0.034 0.000 1.064 177 V CB -0.529 31.269 31.823 -0.043 0.000 0.670 177 V HN 0.567 nan 8.190 nan 0.000 0.461 178 Q N -0.078 119.706 119.800 -0.027 0.000 2.137 178 Q HA -0.171 4.169 4.340 -0.000 0.000 0.198 178 Q C 2.090 178.079 176.000 -0.018 0.000 0.960 178 Q CA 1.396 57.186 55.803 -0.022 0.000 0.847 178 Q CB 0.042 28.769 28.738 -0.018 0.000 0.915 178 Q HN 0.732 nan 8.270 nan 0.000 0.448 179 E N -0.332 119.859 120.200 -0.016 0.000 2.285 179 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 179 E C 1.869 178.461 176.600 -0.014 0.000 0.997 179 E CA 0.785 57.177 56.400 -0.013 0.000 0.845 179 E CB 0.401 30.094 29.700 -0.011 0.000 0.782 179 E HN 0.175 nan 8.360 nan 0.000 0.491 180 V N 1.256 121.160 119.914 -0.018 0.000 2.788 180 V HA -0.126 3.994 4.120 -0.000 0.000 0.251 180 V C 2.027 178.107 176.094 -0.023 0.000 1.068 180 V CA 1.051 63.339 62.300 -0.020 0.000 1.090 180 V CB -0.041 31.768 31.823 -0.023 0.000 0.710 180 V HN 0.176 nan 8.190 nan 0.000 0.467 181 Q N -0.260 119.525 119.800 -0.026 0.000 2.269 181 Q HA -0.057 4.283 4.340 -0.000 0.000 0.201 181 Q C 2.144 178.133 176.000 -0.017 0.000 0.946 181 Q CA 1.060 56.847 55.803 -0.026 0.000 0.877 181 Q CB 0.031 28.752 28.738 -0.029 0.000 0.963 181 Q HN 0.692 nan 8.270 nan 0.000 0.472 182 Q N -0.331 119.461 119.800 -0.014 0.000 2.163 182 Q HA 0.103 4.443 4.340 -0.000 0.000 0.198 182 Q C 1.940 177.935 176.000 -0.009 0.000 0.954 182 Q CA 0.897 56.694 55.803 -0.009 0.000 0.851 182 Q CB 0.045 28.778 28.738 -0.008 0.000 0.928 182 Q HN 0.290 nan 8.270 nan 0.000 0.459 183 A N 1.138 123.952 122.820 -0.010 0.000 1.969 183 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 183 A C 1.453 179.032 177.584 -0.008 0.000 1.169 183 A CA 0.573 52.605 52.037 -0.008 0.000 0.635 183 A CB -0.159 18.836 19.000 -0.009 0.000 0.810 183 A HN 0.083 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 -0.010 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