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 1ytt_1_B DATA FIRST_RESID 108 DATA SEQUENCE GKKFFVTNHE RMPFSKVKAL CSELRGTVAI PRNAEENKAI QEVAKTSAFL DATA SEQUENCE GITDEVTEGQ FMYVTGGRLT YSNWKKDEPN DHGSGEDcVT IVDNGLWNDI DATA SEQUENCE ScQASHTAVC EF 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 108 G HA2 0.000 nan 3.960 nan 0.000 0.244 108 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 108 G C 0.000 174.870 174.900 -0.049 0.000 0.946 108 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 109 K N 0.697 121.050 120.400 -0.078 0.000 2.378 109 K HA 0.174 4.494 4.320 -0.000 0.000 0.288 109 K C 0.539 177.020 176.600 -0.198 0.000 1.057 109 K CA 0.013 56.222 56.287 -0.131 0.000 0.971 109 K CB 1.214 33.621 32.500 -0.156 0.000 0.975 109 K HN 0.429 nan 8.250 nan 0.000 0.475 110 K N 1.912 122.157 120.400 -0.258 0.000 2.393 110 K HA 0.090 4.409 4.320 -0.000 0.000 0.193 110 K C -0.346 176.085 176.600 -0.282 0.000 1.026 110 K CA 0.312 56.441 56.287 -0.264 0.000 1.064 110 K CB 0.221 32.446 32.500 -0.459 0.000 0.833 110 K HN 0.289 nan 8.250 nan 0.000 0.521 111 F N 0.623 120.589 119.950 0.026 0.000 2.427 111 F HA 0.378 4.905 4.527 -0.000 0.000 0.346 111 F C -0.109 175.659 175.800 -0.052 0.000 1.120 111 F CA -1.250 56.809 58.000 0.097 0.000 1.033 111 F CB 0.660 39.681 39.000 0.036 0.000 1.126 111 F HN -0.241 nan 8.300 nan 0.000 0.462 112 F N 2.378 122.519 119.950 0.317 0.000 2.480 112 F HA 0.736 5.263 4.527 -0.001 0.000 0.329 112 F C -0.021 175.907 175.800 0.213 0.000 1.091 112 F CA -1.258 56.898 58.000 0.261 0.000 0.972 112 F CB 1.789 41.003 39.000 0.357 0.000 1.150 112 F HN 0.285 nan 8.300 nan 0.000 0.467 113 V N -1.068 119.030 119.914 0.306 0.000 3.046 113 V HA 0.970 5.089 4.120 -0.000 0.000 0.316 113 V C -0.396 175.829 176.094 0.219 0.000 1.104 113 V CA -0.675 61.759 62.300 0.223 0.000 1.006 113 V CB 1.463 33.370 31.823 0.140 0.000 1.058 113 V HN 0.883 nan 8.190 nan 0.000 0.440 114 T N -1.124 113.548 114.554 0.198 0.000 2.858 114 T HA 0.446 4.796 4.350 -0.000 0.000 0.285 114 T C 0.333 175.097 174.700 0.107 0.000 1.052 114 T CA -0.118 62.086 62.100 0.174 0.000 1.009 114 T CB 1.678 70.725 68.868 0.298 0.000 1.241 114 T HN 0.983 nan 8.240 nan 0.000 0.542 115 N N -0.917 117.790 118.700 0.013 0.000 2.313 115 N HA 0.055 4.795 4.740 -0.000 0.000 0.207 115 N C -0.182 175.309 175.510 -0.032 0.000 1.141 115 N CA -0.255 52.785 53.050 -0.016 0.000 0.830 115 N CB -0.893 37.568 38.487 -0.044 0.000 1.008 115 N HN 0.700 nan 8.380 nan 0.000 0.481 116 H N 0.787 119.887 119.070 0.051 0.000 2.679 116 H HA 0.166 4.722 4.556 -0.000 0.000 0.369 116 H C 0.233 175.587 175.328 0.044 0.000 1.178 116 H CA 0.192 56.267 56.048 0.046 0.000 1.419 116 H CB 0.970 30.764 29.762 0.053 0.000 1.458 116 H HN 0.173 nan 8.280 nan 0.000 0.605 117 E N 1.078 121.388 120.200 0.185 0.000 2.312 117 E HA 0.202 4.552 4.350 -0.000 0.000 0.259 117 E C -0.041 176.622 176.600 0.105 0.000 1.122 117 E CA -0.801 55.664 56.400 0.108 0.000 0.922 117 E CB 0.880 30.625 29.700 0.075 0.000 1.109 117 E HN 0.423 nan 8.360 nan 0.000 0.442 118 R N 1.016 121.557 120.500 0.068 0.000 2.697 118 R HA 0.080 4.420 4.340 -0.000 0.000 0.265 118 R C 0.214 176.554 176.300 0.067 0.000 1.009 118 R CA 0.806 56.941 56.100 0.058 0.000 1.099 118 R CB 0.054 30.349 30.300 -0.007 0.000 0.965 118 R HN 0.466 nan 8.270 nan 0.000 0.428 119 M N 0.069 119.738 119.600 0.114 0.000 2.622 119 M HA 0.558 5.038 4.480 -0.000 0.000 0.276 119 M C -2.866 173.578 176.300 0.239 0.000 1.265 119 M CA -2.728 52.642 55.300 0.118 0.000 0.850 119 M CB 2.483 35.121 32.600 0.062 0.000 1.720 119 M HN 0.147 nan 8.290 nan 0.000 0.465 120 P HA 0.142 nan 4.420 nan 0.000 0.272 120 P C -0.027 177.346 177.300 0.121 0.000 1.230 120 P CA -0.286 62.959 63.100 0.242 0.000 0.788 120 P CB 0.340 32.114 31.700 0.124 0.000 0.949 121 F N 2.043 121.796 119.950 -0.329 0.000 2.154 121 F HA -0.275 4.252 4.527 -0.000 0.000 0.301 121 F C 2.191 177.803 175.800 -0.314 0.000 1.087 121 F CA 2.538 60.104 58.000 -0.723 0.000 1.274 121 F CB -0.845 37.553 39.000 -1.002 0.000 1.009 121 F HN 0.287 nan 8.300 nan 0.000 0.485 122 S N -0.316 115.277 115.700 -0.177 0.000 2.370 122 S HA -0.249 4.221 4.470 -0.000 0.000 0.226 122 S C 1.986 176.454 174.600 -0.220 0.000 1.033 122 S CA 1.421 59.502 58.200 -0.199 0.000 1.011 122 S CB -0.695 62.464 63.200 -0.069 0.000 0.852 122 S HN 0.489 nan 8.310 nan 0.000 0.457 123 K N 0.752 121.062 120.400 -0.150 0.000 2.097 123 K HA 0.059 4.379 4.320 -0.000 0.000 0.205 123 K C 2.149 178.641 176.600 -0.180 0.000 1.050 123 K CA 1.193 57.401 56.287 -0.131 0.000 0.938 123 K CB -0.470 31.986 32.500 -0.072 0.000 0.718 123 K HN 0.265 nan 8.250 nan 0.000 0.442 124 V N 1.859 121.647 119.914 -0.210 0.000 2.295 124 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 124 V C 2.174 178.083 176.094 -0.307 0.000 1.049 124 V CA 1.664 63.841 62.300 -0.205 0.000 1.024 124 V CB -0.360 31.380 31.823 -0.137 0.000 0.648 124 V HN 0.275 nan 8.190 nan 0.000 0.447 125 K N -0.091 120.000 120.400 -0.515 0.000 2.063 125 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 125 K C 2.299 178.747 176.600 -0.253 0.000 1.048 125 K CA 1.509 57.524 56.287 -0.454 0.000 0.928 125 K CB -0.379 31.777 32.500 -0.574 0.000 0.713 125 K HN 0.482 nan 8.250 nan 0.000 0.442 126 A N 1.316 124.007 122.820 -0.214 0.000 1.902 126 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 126 A C 2.045 179.561 177.584 -0.113 0.000 1.181 126 A CA 1.162 53.116 52.037 -0.138 0.000 0.623 126 A CB -0.540 18.390 19.000 -0.117 0.000 0.818 126 A HN 0.258 nan 8.150 nan 0.000 0.443 127 L N 0.107 121.250 121.223 -0.132 0.000 1.970 127 L HA -0.190 4.149 4.340 -0.000 0.000 0.212 127 L C 2.487 179.327 176.870 -0.050 0.000 1.071 127 L CA 2.442 57.222 54.840 -0.099 0.000 0.751 127 L CB -1.083 40.889 42.059 -0.145 0.000 0.889 127 L HN 0.474 nan 8.230 nan 0.000 0.432 128 C N -0.403 118.847 119.300 -0.083 0.000 2.425 128 C HA -0.118 4.342 4.460 -0.000 0.000 0.277 128 C C 3.151 178.095 174.990 -0.077 0.000 1.280 128 C CA 1.039 60.002 59.018 -0.092 0.000 1.744 128 C CB -1.514 26.130 27.740 -0.161 0.000 1.989 128 C HN 0.820 nan 8.230 nan 0.000 0.491 129 S N 0.779 116.431 115.700 -0.081 0.000 2.387 129 S HA -0.188 4.281 4.470 -0.000 0.000 0.226 129 S C 1.780 176.369 174.600 -0.017 0.000 1.026 129 S CA 1.437 59.605 58.200 -0.055 0.000 0.972 129 S CB -0.610 62.550 63.200 -0.068 0.000 0.814 129 S HN 0.752 nan 8.310 nan 0.000 0.477 130 E N 1.048 121.239 120.200 -0.015 0.000 2.110 130 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 130 E C 1.618 178.240 176.600 0.037 0.000 0.988 130 E CA 0.962 57.365 56.400 0.005 0.000 0.804 130 E CB -0.168 29.533 29.700 0.002 0.000 0.745 130 E HN 0.591 nan 8.360 nan 0.000 0.458 131 L N 0.071 121.339 121.223 0.075 0.000 2.599 131 L HA 0.106 4.446 4.340 -0.000 0.000 0.230 131 L C 0.304 177.323 176.870 0.249 0.000 1.141 131 L CA -0.058 54.878 54.840 0.159 0.000 0.877 131 L CB 0.149 42.382 42.059 0.290 0.000 1.009 131 L HN 0.060 nan 8.230 nan 0.000 0.447 132 R N -0.024 120.557 120.500 0.135 0.000 3.531 132 R HA -0.148 4.192 4.340 -0.000 0.000 0.280 132 R C 0.069 176.461 176.300 0.153 0.000 1.130 132 R CA 0.764 56.936 56.100 0.119 0.000 0.757 132 R CB -2.129 28.230 30.300 0.097 0.000 1.218 132 R HN 0.497 nan 8.270 nan 0.000 0.454 133 G N -2.498 106.280 108.800 -0.037 0.000 3.251 133 G HA2 0.775 4.734 3.960 -0.000 0.000 0.248 133 G HA3 0.775 4.734 3.960 -0.000 0.000 0.248 133 G C -0.886 173.815 174.900 -0.333 0.000 1.320 133 G CA -0.008 44.798 45.100 -0.491 0.000 0.982 133 G HN 0.071 nan 8.290 nan 0.000 0.575 134 T N -0.452 113.869 114.554 -0.388 0.000 2.903 134 T HA 0.469 4.819 4.350 -0.000 0.000 0.299 134 T C -0.300 174.312 174.700 -0.147 0.000 1.093 134 T CA -0.330 61.654 62.100 -0.193 0.000 1.002 134 T CB 1.949 70.747 68.868 -0.116 0.000 1.127 134 T HN 0.402 nan 8.240 nan 0.000 0.488 135 V N 2.345 122.217 119.914 -0.070 0.000 2.599 135 V HA 0.339 4.459 4.120 -0.000 0.000 0.300 135 V C 1.097 177.231 176.094 0.067 0.000 1.034 135 V CA -0.585 61.717 62.300 0.004 0.000 1.115 135 V CB 0.179 32.036 31.823 0.055 0.000 0.934 135 V HN 1.127 nan 8.190 nan 0.000 0.485 136 A N 6.759 129.642 122.820 0.106 0.000 2.584 136 A HA 0.317 4.637 4.320 -0.000 0.000 0.239 136 A C -0.147 177.493 177.584 0.095 0.000 1.043 136 A CA 0.437 52.577 52.037 0.171 0.000 0.756 136 A CB -0.399 18.653 19.000 0.087 0.000 0.963 136 A HN 0.749 nan 8.150 nan 0.000 0.511 137 I N 5.378 126.059 120.570 0.185 0.000 2.439 137 I HA 0.297 4.467 4.170 -0.000 0.000 0.283 137 I C -2.291 173.935 176.117 0.182 0.000 1.023 137 I CA -2.038 59.342 61.300 0.133 0.000 1.100 137 I CB 2.577 40.635 38.000 0.097 0.000 1.238 137 I HN 0.481 nan 8.210 nan 0.000 0.445 138 P HA 0.321 nan 4.420 nan 0.000 0.287 138 P C -0.385 177.078 177.300 0.272 0.000 1.281 138 P CA -0.499 62.714 63.100 0.188 0.000 0.781 138 P CB 1.109 32.935 31.700 0.210 0.000 0.903 139 R N 2.463 123.025 120.500 0.104 0.000 2.432 139 R HA 0.184 4.524 4.340 -0.000 0.000 0.260 139 R C 0.039 176.226 176.300 -0.189 0.000 0.935 139 R CA -0.061 56.086 56.100 0.079 0.000 1.080 139 R CB -0.019 30.305 30.300 0.041 0.000 1.155 139 R HN 0.641 nan 8.270 nan 0.000 0.531 140 N N -3.082 115.250 118.700 -0.614 0.000 3.185 140 N HA 0.146 4.886 4.740 -0.000 0.000 0.238 140 N C -0.029 174.879 175.510 -1.004 0.000 1.451 140 N CA -0.304 52.199 53.050 -0.912 0.000 0.888 140 N CB 0.447 38.739 38.487 -0.324 0.000 1.413 140 N HN -0.178 nan 8.380 nan 0.000 0.511 141 A N -0.105 122.305 122.820 -0.683 0.000 1.940 141 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 141 A C 1.474 178.985 177.584 -0.121 0.000 1.176 141 A CA 1.950 53.848 52.037 -0.231 0.000 0.631 141 A CB -0.910 18.071 19.000 -0.032 0.000 0.814 141 A HN 0.774 nan 8.150 nan 0.000 0.446 142 E N 0.152 120.282 120.200 -0.117 0.000 2.047 142 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 142 E C 1.936 178.534 176.600 -0.003 0.000 0.987 142 E CA 1.510 57.886 56.400 -0.041 0.000 0.799 142 E CB -0.298 29.385 29.700 -0.029 0.000 0.752 142 E HN 0.757 nan 8.360 nan 0.000 0.449 143 E N 0.206 120.401 120.200 -0.008 0.000 2.106 143 E HA -0.171 4.178 4.350 -0.000 0.000 0.192 143 E C 1.870 178.464 176.600 -0.011 0.000 0.984 143 E CA 0.889 57.358 56.400 0.116 0.000 0.806 143 E CB -0.123 29.687 29.700 0.183 0.000 0.750 143 E HN 0.142 nan 8.360 nan 0.000 0.458 144 N N 1.266 119.947 118.700 -0.032 0.000 2.084 144 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 144 N C 1.667 177.177 175.510 0.001 0.000 1.030 144 N CA 1.292 54.369 53.050 0.044 0.000 0.849 144 N CB 0.050 38.660 38.487 0.204 0.000 1.012 144 N HN -0.040 nan 8.380 nan 0.000 0.423 145 K N -0.388 120.015 120.400 0.005 0.000 2.148 145 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 145 K C 1.761 178.356 176.600 -0.010 0.000 1.050 145 K CA 1.089 57.378 56.287 0.004 0.000 0.942 145 K CB -0.161 32.345 32.500 0.010 0.000 0.724 145 K HN 0.252 nan 8.250 nan 0.000 0.446 146 A N 1.082 123.902 122.820 0.000 0.000 1.930 146 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 146 A C 1.987 179.535 177.584 -0.060 0.000 1.175 146 A CA 1.158 53.220 52.037 0.041 0.000 0.627 146 A CB -0.388 18.739 19.000 0.212 0.000 0.815 146 A HN 0.296 nan 8.150 nan 0.000 0.443 147 I N -0.898 119.499 120.570 -0.288 0.000 2.286 147 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 147 I C 2.745 178.766 176.117 -0.160 0.000 1.104 147 I CA 1.457 62.521 61.300 -0.392 0.000 1.397 147 I CB -0.358 37.290 38.000 -0.586 0.000 1.072 147 I HN 0.489 nan 8.210 nan 0.000 0.417 148 Q N 0.983 120.721 119.800 -0.104 0.000 2.077 148 Q HA -0.253 4.087 4.340 -0.000 0.000 0.206 148 Q C 1.983 177.965 176.000 -0.029 0.000 0.989 148 Q CA 1.682 57.456 55.803 -0.048 0.000 0.853 148 Q CB 0.106 28.833 28.738 -0.017 0.000 0.907 148 Q HN 0.419 nan 8.270 nan 0.000 0.418 149 E N -0.322 119.866 120.200 -0.021 0.000 2.208 149 E HA -0.091 4.258 4.350 -0.000 0.000 0.193 149 E C 1.890 178.490 176.600 0.000 0.000 0.988 149 E CA 0.555 56.952 56.400 -0.005 0.000 0.828 149 E CB -0.035 29.666 29.700 0.002 0.000 0.763 149 E HN 0.225 nan 8.360 nan 0.000 0.478 150 V N 0.481 120.396 119.914 0.001 0.000 2.788 150 V HA 0.018 4.138 4.120 -0.000 0.000 0.251 150 V C 1.913 178.020 176.094 0.022 0.000 1.068 150 V CA 1.407 63.717 62.300 0.017 0.000 1.090 150 V CB 0.019 31.867 31.823 0.041 0.000 0.710 150 V HN 0.215 nan 8.190 nan 0.000 0.467 151 A N -1.464 121.360 122.820 0.007 0.000 1.911 151 A HA 0.091 4.411 4.320 -0.000 0.000 0.212 151 A C 1.787 179.379 177.584 0.013 0.000 1.189 151 A CA 1.324 53.370 52.037 0.014 0.000 0.639 151 A CB -0.106 18.890 19.000 -0.006 0.000 0.839 151 A HN 0.408 nan 8.150 nan 0.000 0.449 152 K N -1.843 118.558 120.400 0.003 0.000 7.487 152 K HA -0.170 4.150 4.320 -0.000 0.000 0.481 152 K C 0.771 177.373 176.600 0.004 0.000 0.360 152 K CA 2.302 58.592 56.287 0.005 0.000 1.960 152 K CB -2.657 29.849 32.500 0.011 0.000 0.652 152 K HN 0.791 nan 8.250 nan 0.000 0.846 153 T N 0.350 114.909 114.554 0.009 0.000 2.927 153 T HA 0.518 4.868 4.350 -0.000 0.000 0.281 153 T C 0.434 175.135 174.700 0.002 0.000 0.998 153 T CA 0.051 62.158 62.100 0.012 0.000 1.019 153 T CB 1.804 70.686 68.868 0.022 0.000 1.061 153 T HN 0.402 nan 8.240 nan 0.000 0.518 154 S N 0.497 116.198 115.700 0.001 0.000 2.561 154 S HA 0.407 4.877 4.470 -0.000 0.000 0.294 154 S C 0.127 174.685 174.600 -0.070 0.000 1.294 154 S CA -0.533 57.634 58.200 -0.054 0.000 1.055 154 S CB -0.569 62.590 63.200 -0.069 0.000 0.819 154 S HN 1.475 nan 8.310 nan 0.000 0.503 155 A N 2.278 125.002 122.820 -0.160 0.000 2.498 155 A HA 0.740 5.060 4.320 -0.000 0.000 0.298 155 A C -0.695 176.769 177.584 -0.200 0.000 1.075 155 A CA -0.906 51.060 52.037 -0.119 0.000 0.714 155 A CB 0.687 19.662 19.000 -0.041 0.000 1.299 155 A HN 0.669 nan 8.150 nan 0.000 0.407 156 F N 0.685 120.639 119.950 0.006 0.000 2.459 156 F HA 0.472 4.999 4.527 -0.000 0.000 0.346 156 F C 0.560 176.336 175.800 -0.040 0.000 1.128 156 F CA 0.276 58.279 58.000 0.004 0.000 1.268 156 F CB 0.705 39.861 39.000 0.260 0.000 1.161 156 F HN 0.349 nan 8.300 nan 0.000 0.583 157 L N 1.142 122.430 121.223 0.107 0.000 2.322 157 L HA 0.497 4.836 4.340 -0.000 0.000 0.269 157 L C 0.864 177.794 176.870 0.101 0.000 1.012 157 L CA -0.989 53.820 54.840 -0.052 0.000 0.815 157 L CB 1.532 43.344 42.059 -0.412 0.000 1.295 157 L HN 0.720 nan 8.230 nan 0.000 0.438 158 G N 2.552 111.421 108.800 0.115 0.000 3.401 158 G HA2 0.457 4.417 3.960 -0.000 0.000 0.251 158 G HA3 0.457 4.417 3.960 -0.000 0.000 0.251 158 G C -0.229 174.789 174.900 0.196 0.000 0.960 158 G CA 0.115 45.341 45.100 0.210 0.000 1.900 158 G HN 0.331 nan 8.290 nan 0.000 0.645 159 I N 0.662 121.290 120.570 0.097 0.000 2.656 159 I HA 0.507 4.677 4.170 -0.000 0.000 0.292 159 I C -0.228 175.952 176.117 0.105 0.000 1.144 159 I CA -0.669 60.690 61.300 0.098 0.000 1.038 159 I CB 2.855 40.846 38.000 -0.015 0.000 1.244 159 I HN 0.230 nan 8.210 nan 0.000 0.420 160 T N -0.088 114.548 114.554 0.138 0.000 2.821 160 T HA 0.394 4.744 4.350 -0.000 0.000 0.306 160 T C -1.132 173.419 174.700 -0.249 0.000 1.313 160 T CA -0.711 61.402 62.100 0.021 0.000 1.012 160 T CB 2.074 70.871 68.868 -0.118 0.000 1.298 160 T HN 0.646 nan 8.240 nan 0.000 0.502 161 D N -0.528 119.507 120.400 -0.609 0.000 2.788 161 D HA 0.191 4.830 4.640 -0.000 0.000 0.289 161 D C 0.653 176.730 176.300 -0.373 0.000 1.340 161 D CA -0.447 53.094 54.000 -0.765 0.000 0.831 161 D CB 0.203 40.104 40.800 -1.499 0.000 1.103 161 D HN 0.743 nan 8.370 nan 0.000 0.476 162 E N -0.018 120.049 120.200 -0.222 0.000 2.106 162 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 162 E C 1.835 178.373 176.600 -0.102 0.000 0.984 162 E CA 0.889 57.212 56.400 -0.127 0.000 0.806 162 E CB 0.396 30.053 29.700 -0.070 0.000 0.750 162 E HN 0.142 nan 8.360 nan 0.000 0.458 163 V N 0.596 120.451 119.914 -0.097 0.000 2.379 163 V HA -0.103 4.017 4.120 -0.000 0.000 0.245 163 V C 0.935 176.981 176.094 -0.079 0.000 1.044 163 V CA 1.326 63.585 62.300 -0.069 0.000 1.036 163 V CB 0.058 31.853 31.823 -0.047 0.000 0.664 163 V HN 0.147 nan 8.190 nan 0.000 0.453 164 T N 0.140 114.626 114.554 -0.112 0.000 2.965 164 T HA 0.303 4.653 4.350 -0.000 0.000 0.306 164 T C -0.726 173.883 174.700 -0.151 0.000 0.991 164 T CA -0.431 61.607 62.100 -0.103 0.000 1.001 164 T CB 1.858 70.680 68.868 -0.076 0.000 0.984 164 T HN 0.256 nan 8.240 nan 0.000 0.446 165 E N 1.813 121.935 120.200 -0.129 0.000 2.558 165 E HA 0.354 4.703 4.350 -0.000 0.000 0.255 165 E C 1.394 177.913 176.600 -0.135 0.000 0.968 165 E CA 1.646 57.958 56.400 -0.146 0.000 0.939 165 E CB -0.276 29.369 29.700 -0.093 0.000 0.921 165 E HN 0.942 nan 8.360 nan 0.000 0.477 166 G N 3.672 112.366 108.800 -0.177 0.000 2.195 166 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.246 166 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.246 166 G C 0.161 175.033 174.900 -0.047 0.000 0.984 166 G CA 0.415 45.470 45.100 -0.075 0.000 0.633 166 G HN 0.621 nan 8.290 nan 0.000 0.525 167 Q N 0.570 120.278 119.800 -0.155 0.000 2.462 167 Q HA 0.678 5.018 4.340 -0.000 0.000 0.247 167 Q C -0.437 175.470 176.000 -0.154 0.000 1.044 167 Q CA -0.870 54.894 55.803 -0.065 0.000 0.803 167 Q CB -0.161 28.543 28.738 -0.056 0.000 1.190 167 Q HN 0.178 nan 8.270 nan 0.000 0.507 168 F N 3.606 123.589 119.950 0.054 0.000 2.443 168 F HA 0.404 4.931 4.527 -0.000 0.000 0.353 168 F C 0.429 176.218 175.800 -0.019 0.000 1.101 168 F CA 0.198 58.242 58.000 0.073 0.000 1.226 168 F CB 0.671 39.820 39.000 0.248 0.000 1.140 168 F HN 0.347 nan 8.300 nan 0.000 0.557 169 M N 2.731 122.360 119.600 0.048 0.000 2.550 169 M HA 0.301 4.781 4.480 -0.000 0.000 0.292 169 M C -1.117 175.161 176.300 -0.037 0.000 1.221 169 M CA -1.041 54.226 55.300 -0.056 0.000 0.873 169 M CB 1.721 34.315 32.600 -0.010 0.000 1.727 169 M HN 0.328 nan 8.290 nan 0.000 0.459 170 Y N 0.407 120.779 120.300 0.120 0.000 2.411 170 Y HA 0.132 4.682 4.550 -0.000 0.000 0.333 170 Y C 1.714 177.663 175.900 0.082 0.000 1.186 170 Y CA -0.193 57.967 58.100 0.101 0.000 1.381 170 Y CB 0.178 38.694 38.460 0.093 0.000 1.273 170 Y HN 0.518 nan 8.280 nan 0.000 0.546 171 V N -0.902 119.166 119.914 0.256 0.000 2.759 171 V HA -0.181 3.938 4.120 -0.000 0.000 0.256 171 V C 1.289 177.462 176.094 0.131 0.000 1.080 171 V CA 2.023 64.426 62.300 0.172 0.000 1.101 171 V CB -1.341 30.592 31.823 0.183 0.000 0.698 171 V HN 0.929 nan 8.190 nan 0.000 0.477 172 T N -2.366 112.275 114.554 0.144 0.000 3.107 172 T HA 0.531 4.881 4.350 -0.000 0.000 0.249 172 T C 1.001 175.766 174.700 0.108 0.000 1.096 172 T CA 0.473 62.626 62.100 0.088 0.000 1.012 172 T CB -0.231 68.661 68.868 0.039 0.000 0.977 172 T HN 1.836 nan 8.240 nan 0.000 0.527 173 G N -0.629 108.275 108.800 0.172 0.000 2.770 173 G HA2 0.467 4.427 3.960 -0.000 0.000 0.686 173 G HA3 0.467 4.427 3.960 -0.000 0.000 0.686 173 G C -0.051 175.005 174.900 0.260 0.000 1.180 173 G CA -0.592 44.608 45.100 0.166 0.000 0.767 173 G HN 1.812 nan 8.290 nan 0.000 0.646 174 G N 0.435 109.361 108.800 0.210 0.000 2.617 174 G HA2 0.374 4.334 3.960 -0.000 0.000 0.686 174 G HA3 0.374 4.334 3.960 -0.000 0.000 0.686 174 G C -0.213 174.775 174.900 0.146 0.000 1.214 174 G CA 0.003 45.244 45.100 0.235 0.000 0.796 174 G HN 1.103 nan 8.290 nan 0.000 0.654 175 R N -0.036 120.522 120.500 0.096 0.000 2.582 175 R HA 0.490 4.830 4.340 -0.000 0.000 0.271 175 R C 0.992 177.267 176.300 -0.041 0.000 1.078 175 R CA -0.611 55.494 56.100 0.008 0.000 1.127 175 R CB 0.565 30.895 30.300 0.051 0.000 1.038 175 R HN 0.493 nan 8.270 nan 0.000 0.500 176 L N 1.518 122.653 121.223 -0.147 0.000 2.485 176 L HA 0.013 4.352 4.340 -0.000 0.000 0.275 176 L C 1.608 178.567 176.870 0.147 0.000 1.207 176 L CA 0.235 55.010 54.840 -0.108 0.000 0.855 176 L CB 0.612 42.653 42.059 -0.030 0.000 1.114 176 L HN 0.887 nan 8.230 nan 0.000 0.485 177 T N -1.325 113.416 114.554 0.311 0.000 2.990 177 T HA 0.080 4.430 4.350 -0.000 0.000 0.250 177 T C -0.150 174.705 174.700 0.259 0.000 1.041 177 T CA -0.020 62.233 62.100 0.254 0.000 1.010 177 T CB 0.100 69.124 68.868 0.259 0.000 1.003 177 T HN 0.450 nan 8.240 nan 0.000 0.499 178 Y N 2.062 122.451 120.300 0.147 0.000 2.504 178 Y HA 0.603 5.152 4.550 -0.000 0.000 0.344 178 Y C -1.216 174.635 175.900 -0.080 0.000 1.023 178 Y CA -1.024 57.098 58.100 0.037 0.000 1.020 178 Y CB 2.095 40.601 38.460 0.078 0.000 1.282 178 Y HN 0.271 nan 8.280 nan 0.000 0.454 179 S N 3.401 118.356 115.700 -1.241 0.000 2.579 179 S HA 0.485 4.955 4.470 -0.000 0.000 0.272 179 S C -1.540 171.841 174.600 -2.031 0.000 1.141 179 S CA -0.920 56.237 58.200 -1.739 0.000 0.843 179 S CB 1.856 64.490 63.200 -0.943 0.000 1.122 179 S HN 0.686 nan 8.310 nan 0.000 0.468 180 N N 0.207 117.389 118.700 -2.530 0.000 2.628 180 N HA 0.297 5.037 4.740 -0.000 0.000 0.299 180 N C -1.743 173.127 175.510 -1.066 0.000 1.834 180 N CA -0.505 51.630 53.050 -1.526 0.000 0.871 180 N CB 0.103 37.842 38.487 -1.247 0.000 1.377 180 N HN 0.731 nan 8.380 nan 0.000 0.493 181 W N 1.805 122.705 121.300 -0.667 0.000 2.223 181 W HA 0.151 4.811 4.660 -0.000 0.000 0.334 181 W C 1.211 177.609 176.519 -0.203 0.000 1.334 181 W CA -0.467 56.702 57.345 -0.294 0.000 1.246 181 W CB 0.609 29.934 29.460 -0.225 0.000 1.184 181 W HN 0.009 nan 8.180 nan 0.000 0.563 182 K N 3.735 124.242 120.400 0.179 0.000 2.355 182 K HA 0.008 4.328 4.320 -0.000 0.000 0.270 182 K C 0.467 177.101 176.600 0.056 0.000 1.003 182 K CA -0.532 55.801 56.287 0.076 0.000 0.957 182 K CB 0.454 33.002 32.500 0.081 0.000 0.939 182 K HN 0.383 nan 8.250 nan 0.000 0.482 183 K N 2.966 123.374 120.400 0.012 0.000 2.530 183 K HA -0.191 4.128 4.320 -0.000 0.000 0.280 183 K C -0.606 175.981 176.600 -0.021 0.000 1.004 183 K CA 1.207 57.488 56.287 -0.009 0.000 1.071 183 K CB 0.163 32.654 32.500 -0.016 0.000 0.876 183 K HN 0.794 nan 8.250 nan 0.000 0.487 184 D N 1.071 121.443 120.400 -0.048 0.000 2.876 184 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 184 D C -0.643 175.592 176.300 -0.108 0.000 1.014 184 D CA 1.099 55.058 54.000 -0.068 0.000 1.012 184 D CB -0.269 40.505 40.800 -0.044 0.000 1.080 184 D HN 0.579 nan 8.370 nan 0.000 0.438 185 E N 0.794 120.919 120.200 -0.126 0.000 2.222 185 E HA 0.426 4.776 4.350 -0.000 0.000 0.272 185 E C -2.117 174.092 176.600 -0.652 0.000 0.982 185 E CA -1.545 54.717 56.400 -0.231 0.000 0.842 185 E CB 1.265 30.969 29.700 0.007 0.000 1.144 185 E HN 0.094 nan 8.360 nan 0.000 0.397 186 P HA 0.165 nan 4.420 nan 0.000 0.285 186 P C -0.051 177.077 177.300 -0.286 0.000 1.259 186 P CA -0.325 62.349 63.100 -0.711 0.000 0.794 186 P CB 0.750 31.810 31.700 -1.068 0.000 0.940 187 N N 0.944 119.573 118.700 -0.119 0.000 2.184 187 N HA -0.020 4.720 4.740 -0.000 0.000 0.206 187 N C 0.085 175.612 175.510 0.029 0.000 1.151 187 N CA -0.204 52.824 53.050 -0.037 0.000 0.878 187 N CB -0.749 37.734 38.487 -0.008 0.000 1.014 187 N HN 0.268 nan 8.380 nan 0.000 0.512 188 D N 0.658 121.092 120.400 0.056 0.000 2.704 188 D HA -0.281 4.359 4.640 -0.000 0.000 0.232 188 D C -0.529 175.814 176.300 0.071 0.000 1.183 188 D CA 0.709 54.752 54.000 0.071 0.000 0.647 188 D CB -1.708 39.111 40.800 0.032 0.000 1.013 188 D HN 0.606 nan 8.370 nan 0.000 0.415 189 H N -0.135 118.944 119.070 0.016 0.000 3.064 189 H HA 0.389 4.945 4.556 -0.000 0.000 0.329 189 H C 1.672 177.011 175.328 0.017 0.000 1.020 189 H CA 1.937 57.993 56.048 0.013 0.000 1.402 189 H CB 0.227 29.999 29.762 0.017 0.000 1.379 189 H HN 0.494 nan 8.280 nan 0.000 0.594 190 G N 2.968 111.354 108.800 -0.690 0.000 2.611 190 G HA2 -0.424 3.535 3.960 -0.000 0.000 0.301 190 G HA3 -0.424 3.535 3.960 -0.000 0.000 0.301 190 G C 1.523 176.320 174.900 -0.171 0.000 1.233 190 G CA 1.813 46.649 45.100 -0.440 0.000 0.993 190 G HN 1.102 nan 8.290 nan 0.000 0.553 191 S N -0.279 115.362 115.700 -0.099 0.000 2.365 191 S HA 0.308 4.778 4.470 -0.000 0.000 0.221 191 S C 1.453 176.035 174.600 -0.031 0.000 1.037 191 S CA 1.931 60.102 58.200 -0.047 0.000 1.060 191 S CB -0.651 62.538 63.200 -0.019 0.000 0.974 191 S HN 2.649 nan 8.310 nan 0.000 0.427 192 G N -0.219 108.578 108.800 -0.006 0.000 2.498 192 G HA2 0.496 4.456 3.960 -0.000 0.000 0.301 192 G HA3 0.496 4.456 3.960 -0.000 0.000 0.301 192 G C -2.102 172.829 174.900 0.052 0.000 1.577 192 G CA -0.914 44.194 45.100 0.014 0.000 0.868 192 G HN 0.197 nan 8.290 nan 0.000 0.599 193 E N 1.101 121.347 120.200 0.076 0.000 2.235 193 E HA 0.320 4.669 4.350 -0.000 0.000 0.252 193 E C -0.857 175.827 176.600 0.139 0.000 0.886 193 E CA -0.688 55.785 56.400 0.122 0.000 0.767 193 E CB 2.018 31.810 29.700 0.152 0.000 1.205 193 E HN 0.380 nan 8.360 nan 0.000 0.421 194 D N 0.966 121.420 120.400 0.089 0.000 2.433 194 D HA 0.104 4.744 4.640 -0.000 0.000 0.211 194 D C 0.122 176.459 176.300 0.062 0.000 1.114 194 D CA 0.104 54.122 54.000 0.030 0.000 0.837 194 D CB 0.431 41.189 40.800 -0.069 0.000 0.984 194 D HN 0.238 nan 8.370 nan 0.000 0.505 195 c N 0.206 118.849 118.600 0.072 0.000 2.407 195 c HA 0.733 5.303 4.570 -0.000 0.000 0.366 195 c C 0.101 174.277 174.090 0.144 0.000 1.213 195 c CA -0.575 55.729 56.329 -0.041 0.000 2.011 195 c CB 2.081 44.481 42.510 -0.183 0.000 2.306 195 c HN -0.084 nan 8.230 nan 0.000 0.527 196 V N 1.392 121.340 119.914 0.057 0.000 2.709 196 V HA 0.669 4.788 4.120 -0.000 0.000 0.308 196 V C -0.120 175.880 176.094 -0.156 0.000 1.062 196 V CA -0.299 61.969 62.300 -0.054 0.000 0.901 196 V CB 2.118 33.783 31.823 -0.264 0.000 1.003 196 V HN 1.045 nan 8.190 nan 0.000 0.425 197 T N 1.716 116.112 114.554 -0.263 0.000 2.887 197 T HA 0.737 5.086 4.350 -0.000 0.000 0.288 197 T C -0.595 173.915 174.700 -0.316 0.000 1.021 197 T CA -0.526 61.338 62.100 -0.394 0.000 1.000 197 T CB 2.057 70.536 68.868 -0.648 0.000 1.034 197 T HN 0.613 nan 8.240 nan 0.000 0.467 198 I N 4.126 124.521 120.570 -0.291 0.000 2.304 198 I HA 0.512 4.681 4.170 -0.000 0.000 0.291 198 I C 0.183 176.244 176.117 -0.093 0.000 1.018 198 I CA -0.609 60.604 61.300 -0.144 0.000 1.260 198 I CB 0.219 38.139 38.000 -0.134 0.000 1.390 198 I HN 0.763 nan 8.210 nan 0.000 0.475 199 V N 3.898 123.795 119.914 -0.029 0.000 6.168 199 V HA 0.447 4.567 4.120 -0.000 0.000 0.275 199 V C -0.033 176.063 176.094 0.004 0.000 1.598 199 V CA -0.658 61.625 62.300 -0.027 0.000 0.646 199 V CB -0.085 31.719 31.823 -0.031 0.000 1.463 199 V HN 0.589 nan 8.190 nan 0.000 0.394 200 D N 2.549 122.952 120.400 0.005 0.000 2.662 200 D HA -0.064 4.576 4.640 -0.000 0.000 0.237 200 D C 0.606 176.913 176.300 0.012 0.000 1.154 200 D CA 1.354 55.358 54.000 0.007 0.000 0.861 200 D CB -0.428 40.375 40.800 0.005 0.000 1.146 200 D HN 0.722 nan 8.370 nan 0.000 0.518 201 N N 1.611 120.317 118.700 0.010 0.000 2.741 201 N HA -0.245 4.495 4.740 -0.000 0.000 0.250 201 N C 1.028 176.550 175.510 0.019 0.000 1.115 201 N CA 1.147 54.202 53.050 0.010 0.000 0.724 201 N CB -0.912 37.577 38.487 0.004 0.000 1.090 201 N HN 0.892 nan 8.380 nan 0.000 0.558 202 G N -1.004 107.817 108.800 0.034 0.000 2.179 202 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 202 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 202 G C 0.267 175.235 174.900 0.114 0.000 0.977 202 G CA 0.601 45.743 45.100 0.070 0.000 0.641 202 G HN 0.403 nan 8.290 nan 0.000 0.533 203 L N -0.623 120.643 121.223 0.072 0.000 2.472 203 L HA 0.506 4.846 4.340 -0.000 0.000 0.260 203 L C 0.668 177.680 176.870 0.237 0.000 1.209 203 L CA -0.651 54.225 54.840 0.060 0.000 0.817 203 L CB 0.290 42.364 42.059 0.024 0.000 1.106 203 L HN 0.121 nan 8.230 nan 0.000 0.479 204 W N 0.947 122.170 121.300 -0.129 0.000 2.551 204 W HA 0.419 5.079 4.660 -0.000 0.000 0.330 204 W C -0.162 176.385 176.519 0.047 0.000 1.063 204 W CA -0.952 56.294 57.345 -0.166 0.000 1.222 204 W CB 0.767 29.911 29.460 -0.528 0.000 1.349 204 W HN 0.297 nan 8.180 nan 0.000 0.536 205 N N 1.986 120.837 118.700 0.251 0.000 2.310 205 N HA 0.167 4.907 4.740 -0.000 0.000 0.292 205 N C -1.383 174.243 175.510 0.194 0.000 1.049 205 N CA -0.511 52.673 53.050 0.224 0.000 0.849 205 N CB 1.338 39.871 38.487 0.078 0.000 1.532 205 N HN 0.360 nan 8.380 nan 0.000 0.479 206 D N 3.207 123.735 120.400 0.215 0.000 2.350 206 D HA 0.306 4.946 4.640 -0.000 0.000 0.249 206 D C 0.415 176.795 176.300 0.133 0.000 1.119 206 D CA -0.242 53.866 54.000 0.180 0.000 0.886 206 D CB 0.857 41.766 40.800 0.182 0.000 1.195 206 D HN 0.460 nan 8.370 nan 0.000 0.437 207 I N -2.038 118.615 120.570 0.138 0.000 3.279 207 I HA 0.462 4.631 4.170 -0.000 0.000 0.315 207 I C -0.578 175.646 176.117 0.178 0.000 1.187 207 I CA -1.167 60.214 61.300 0.135 0.000 0.953 207 I CB 1.026 39.076 38.000 0.083 0.000 1.279 207 I HN 0.396 nan 8.210 nan 0.000 0.465 208 S N 0.693 116.505 115.700 0.186 0.000 2.549 208 S HA 0.136 4.606 4.470 -0.000 0.000 0.283 208 S C 1.028 175.779 174.600 0.251 0.000 1.320 208 S CA -0.265 58.040 58.200 0.176 0.000 1.058 208 S CB 0.086 63.378 63.200 0.153 0.000 0.882 208 S HN 0.684 nan 8.310 nan 0.000 0.498 209 c N 4.000 122.694 118.600 0.156 0.000 2.472 209 c HA 0.035 4.604 4.570 -0.000 0.000 0.278 209 c C 2.305 176.513 174.090 0.197 0.000 1.447 209 c CA 0.165 56.560 56.329 0.110 0.000 1.773 209 c CB -1.515 40.977 42.510 -0.030 0.000 1.793 209 c HN 0.881 nan 8.230 nan 0.000 0.544 210 Q N 0.637 120.550 119.800 0.188 0.000 2.425 210 Q HA 0.209 4.548 4.340 -0.000 0.000 0.204 210 Q C 1.013 177.131 176.000 0.197 0.000 0.933 210 Q CA 0.104 56.003 55.803 0.160 0.000 0.939 210 Q CB 0.071 28.871 28.738 0.103 0.000 1.044 210 Q HN 0.669 nan 8.270 nan 0.000 0.513 211 A N 0.961 123.953 122.820 0.286 0.000 2.386 211 A HA 0.294 4.614 4.320 -0.000 0.000 0.248 211 A C -0.047 177.669 177.584 0.221 0.000 1.082 211 A CA -0.208 51.956 52.037 0.211 0.000 0.789 211 A CB 0.677 19.837 19.000 0.267 0.000 1.025 211 A HN 0.063 nan 8.150 nan 0.000 0.490 212 S N 1.769 117.416 115.700 -0.087 0.000 2.438 212 S HA 0.539 5.008 4.470 -0.000 0.000 0.293 212 S C -0.424 173.886 174.600 -0.483 0.000 1.141 212 S CA -0.412 57.734 58.200 -0.090 0.000 1.080 212 S CB 0.020 63.185 63.200 -0.058 0.000 0.978 212 S HN 0.712 nan 8.310 nan 0.000 0.479 213 H N 0.495 119.572 119.070 0.012 0.000 2.949 213 H HA 0.346 4.902 4.556 -0.000 0.000 0.356 213 H C -0.257 175.072 175.328 0.002 0.000 1.212 213 H CA -0.699 55.245 56.048 -0.173 0.000 1.136 213 H CB 1.136 30.477 29.762 -0.702 0.000 1.869 213 H HN 0.360 nan 8.280 nan 0.000 0.556 214 T N 1.350 115.973 114.554 0.116 0.000 2.888 214 T HA 0.297 4.647 4.350 -0.000 0.000 0.301 214 T C 0.428 175.229 174.700 0.167 0.000 1.001 214 T CA -0.302 61.870 62.100 0.119 0.000 1.147 214 T CB 0.184 69.097 68.868 0.076 0.000 0.931 214 T HN 0.556 nan 8.240 nan 0.000 0.541 215 A N 3.651 126.572 122.820 0.168 0.000 2.362 215 A HA 0.583 4.902 4.320 -0.000 0.000 0.276 215 A C -0.259 177.414 177.584 0.148 0.000 1.153 215 A CA -0.521 51.614 52.037 0.163 0.000 0.813 215 A CB 0.282 19.346 19.000 0.107 0.000 1.081 215 A HN 0.686 nan 8.150 nan 0.000 0.507 216 V N 2.523 122.522 119.914 0.142 0.000 2.577 216 V HA 0.412 4.531 4.120 -0.000 0.000 0.303 216 V C -0.234 175.953 176.094 0.154 0.000 1.042 216 V CA -0.723 61.671 62.300 0.156 0.000 0.872 216 V CB 1.271 33.155 31.823 0.100 0.000 0.998 216 V HN 1.096 nan 8.190 nan 0.000 0.423 217 C N 5.041 124.459 119.300 0.198 0.000 2.454 217 C HA 0.878 5.338 4.460 -0.000 0.000 0.336 217 C C -0.185 174.849 174.990 0.073 0.000 1.189 217 C CA -0.229 58.807 59.018 0.030 0.000 1.877 217 C CB 1.092 28.786 27.740 -0.078 0.000 2.348 217 C HN 1.075 nan 8.230 nan 0.000 0.508 218 E N 3.144 123.218 120.200 -0.211 0.000 2.256 218 E HA 0.725 5.074 4.350 -0.000 0.000 0.267 218 E C -1.597 174.670 176.600 -0.555 0.000 0.892 218 E CA -0.421 55.897 56.400 -0.135 0.000 0.775 218 E CB 1.609 31.322 29.700 0.021 0.000 1.207 218 E HN 0.580 nan 8.360 nan 0.000 0.420 219 F N 0.000 119.941 119.950 -0.015 0.000 2.286 219 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 219 F CA 0.000 57.955 58.000 -0.075 0.000 1.383 219 F CB 0.000 38.889 39.000 -0.185 0.000 1.145 219 F HN 0.000 nan 8.300 nan 0.000 0.574