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 1hbx_1_A DATA FIRST_RESID 137 DATA SEQUENCE GKKTRGRVKI KMEFIDNKLR RYTTFSKRKT GIMKKAYELS TLTGTQVLLL DATA SEQUENCE VASETGHVYT FATRKLQPMI TSETGKALIQ TCLNSPD 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 137 G HA2 0.000 nan 3.960 nan 0.000 0.244 137 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 137 G C 0.000 174.899 174.900 -0.002 0.000 0.946 137 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 138 K N 0.171 120.569 120.400 -0.003 0.000 2.155 138 K HA 0.739 5.059 4.320 0.000 0.000 0.237 138 K C 1.273 177.871 176.600 -0.003 0.000 1.040 138 K CA 0.935 57.220 56.287 -0.003 0.000 0.912 138 K CB -0.341 32.157 32.500 -0.004 0.000 1.137 138 K HN 1.306 nan 8.250 nan 0.000 0.498 139 K N -0.215 120.183 120.400 -0.003 0.000 2.487 139 K HA 0.224 4.544 4.320 0.000 0.000 0.192 139 K C 0.796 177.394 176.600 -0.003 0.000 1.027 139 K CA 1.261 57.547 56.287 -0.003 0.000 1.054 139 K CB -0.321 32.177 32.500 -0.003 0.000 0.824 139 K HN 1.003 nan 8.250 nan 0.000 0.510 140 T N -1.474 113.078 114.554 -0.004 0.000 3.225 140 T HA 0.255 4.605 4.350 0.000 0.000 0.356 140 T C -0.081 174.616 174.700 -0.004 0.000 1.460 140 T CA -0.617 61.481 62.100 -0.004 0.000 1.126 140 T CB 1.083 69.949 68.868 -0.005 0.000 1.321 140 T HN 0.251 nan 8.240 nan 0.000 0.478 141 R N 1.833 122.330 120.500 -0.004 0.000 2.332 141 R HA 0.047 4.387 4.340 0.000 0.000 0.239 141 R C 1.529 177.825 176.300 -0.006 0.000 1.160 141 R CA 1.315 57.412 56.100 -0.005 0.000 1.020 141 R CB -0.822 29.475 30.300 -0.005 0.000 0.859 141 R HN 1.087 nan 8.270 nan 0.000 0.478 142 G N 0.856 109.652 108.800 -0.007 0.000 2.645 142 G HA2 -0.364 3.596 3.960 0.000 0.000 0.239 142 G HA3 -0.364 3.596 3.960 0.000 0.000 0.239 142 G C -0.571 174.323 174.900 -0.010 0.000 1.331 142 G CA 0.036 45.131 45.100 -0.008 0.000 0.890 142 G HN 0.438 nan 8.290 nan 0.000 0.572 143 R N -0.753 119.740 120.500 -0.011 0.000 2.491 143 R HA 0.492 4.832 4.340 0.000 0.000 0.283 143 R C -0.164 176.129 176.300 -0.012 0.000 1.072 143 R CA -0.359 55.733 56.100 -0.013 0.000 1.048 143 R CB 0.545 30.836 30.300 -0.015 0.000 0.983 143 R HN 0.506 nan 8.270 nan 0.000 0.450 144 V N 4.781 124.688 119.914 -0.012 0.000 2.513 144 V HA 0.221 4.341 4.120 0.000 0.000 0.299 144 V C 0.002 176.089 176.094 -0.012 0.000 1.035 144 V CA -0.806 61.488 62.300 -0.010 0.000 0.889 144 V CB 1.718 33.535 31.823 -0.009 0.000 0.988 144 V HN 0.745 nan 8.190 nan 0.000 0.440 145 K N 3.057 123.451 120.400 -0.010 0.000 2.412 145 K HA 0.312 4.632 4.320 0.000 0.000 0.281 145 K C -0.744 175.851 176.600 -0.009 0.000 1.027 145 K CA -0.172 56.109 56.287 -0.009 0.000 0.989 145 K CB 0.604 33.100 32.500 -0.007 0.000 0.935 145 K HN 0.499 nan 8.250 nan 0.000 0.475 146 I N 2.881 123.445 120.570 -0.011 0.000 2.750 146 I HA 0.235 4.405 4.170 0.000 0.000 0.308 146 I C -0.701 175.412 176.117 -0.007 0.000 1.016 146 I CA -0.750 60.543 61.300 -0.011 0.000 1.098 146 I CB 1.632 39.621 38.000 -0.019 0.000 1.279 146 I HN 0.471 nan 8.210 nan 0.000 0.454 147 K N 5.318 125.716 120.400 -0.003 0.000 2.297 147 K HA 0.239 4.559 4.320 0.000 0.000 0.286 147 K C -0.049 176.555 176.600 0.007 0.000 1.053 147 K CA -0.462 55.828 56.287 0.005 0.000 0.940 147 K CB 0.588 33.095 32.500 0.011 0.000 1.019 147 K HN 0.534 nan 8.250 nan 0.000 0.475 148 M N 5.525 125.131 119.600 0.011 0.000 3.760 148 M HA -0.020 4.460 4.480 0.000 0.000 0.176 148 M C -0.604 175.716 176.300 0.034 0.000 1.614 148 M CA 0.942 56.252 55.300 0.016 0.000 1.750 148 M CB -1.721 30.887 32.600 0.014 0.000 1.202 148 M HN 0.579 nan 8.290 nan 0.000 0.518 149 E N -0.465 119.760 120.200 0.042 0.000 2.429 149 E HA 0.326 4.676 4.350 0.000 0.000 0.276 149 E C -0.889 175.777 176.600 0.110 0.000 0.953 149 E CA -0.996 55.455 56.400 0.085 0.000 0.787 149 E CB 1.299 31.050 29.700 0.086 0.000 1.307 149 E HN 0.091 nan 8.360 nan 0.000 0.458 150 F N 1.989 121.951 119.950 0.021 0.000 2.635 150 F HA 0.131 4.658 4.527 0.000 0.000 0.379 150 F C -0.320 175.495 175.800 0.025 0.000 1.094 150 F CA 0.244 58.259 58.000 0.026 0.000 1.300 150 F CB 0.342 39.357 39.000 0.025 0.000 1.035 150 F HN 0.335 nan 8.300 nan 0.000 0.581 151 I N 6.568 126.693 120.570 -0.742 0.000 2.365 151 I HA 0.106 4.276 4.170 0.000 0.000 0.291 151 I C 0.213 175.986 176.117 -0.574 0.000 1.004 151 I CA -0.241 60.782 61.300 -0.462 0.000 1.311 151 I CB 1.377 39.172 38.000 -0.342 0.000 1.401 151 I HN 0.647 nan 8.210 nan 0.000 0.491 152 D N 2.575 122.935 120.400 -0.067 0.000 2.277 152 D HA -0.065 4.575 4.640 0.000 0.000 0.209 152 D C 0.916 177.242 176.300 0.044 0.000 0.970 152 D CA 0.542 54.622 54.000 0.133 0.000 0.874 152 D CB 0.054 40.972 40.800 0.197 0.000 0.982 152 D HN 0.498 nan 8.370 nan 0.000 0.504 153 N N 1.751 120.448 118.700 -0.005 0.000 2.394 153 N HA -0.099 4.641 4.740 0.000 0.000 0.288 153 N C 1.240 176.745 175.510 -0.009 0.000 1.272 153 N CA -0.137 52.913 53.050 0.000 0.000 1.004 153 N CB 0.281 38.765 38.487 -0.006 0.000 1.393 153 N HN 0.002 nan 8.380 nan 0.000 0.488 154 K N 2.831 123.240 120.400 0.015 0.000 2.148 154 K HA -0.254 4.066 4.320 0.000 0.000 0.213 154 K C 1.609 178.229 176.600 0.034 0.000 1.050 154 K CA 1.492 57.793 56.287 0.024 0.000 0.932 154 K CB -0.029 32.486 32.500 0.024 0.000 0.717 154 K HN 0.570 nan 8.250 nan 0.000 0.462 155 L N 1.004 122.239 121.223 0.020 0.000 1.993 155 L HA -0.092 4.248 4.340 0.000 0.000 0.206 155 L C 2.396 179.307 176.870 0.068 0.000 1.074 155 L CA 1.603 56.466 54.840 0.038 0.000 0.746 155 L CB -0.640 41.425 42.059 0.010 0.000 0.896 155 L HN 0.097 nan 8.230 nan 0.000 0.435 156 R N -0.787 119.728 120.500 0.025 0.000 2.134 156 R HA -0.254 4.086 4.340 0.000 0.000 0.248 156 R C 2.581 178.883 176.300 0.003 0.000 1.143 156 R CA 2.203 58.309 56.100 0.009 0.000 0.957 156 R CB -0.330 29.960 30.300 -0.017 0.000 0.867 156 R HN 0.349 nan 8.270 nan 0.000 0.441 157 R N -0.770 119.718 120.500 -0.021 0.000 2.075 157 R HA -0.216 4.124 4.340 0.000 0.000 0.230 157 R C 2.232 178.562 176.300 0.050 0.000 1.140 157 R CA 2.086 58.154 56.100 -0.053 0.000 0.928 157 R CB -0.652 29.562 30.300 -0.143 0.000 0.834 157 R HN 0.313 nan 8.270 nan 0.000 0.429 158 Y N 1.666 121.947 120.300 -0.033 0.000 2.181 158 Y HA -0.290 4.260 4.550 0.000 0.000 0.284 158 Y C 2.150 178.079 175.900 0.049 0.000 1.179 158 Y CA 2.408 60.505 58.100 -0.005 0.000 1.179 158 Y CB -0.354 38.088 38.460 -0.029 0.000 0.973 158 Y HN 0.164 nan 8.280 nan 0.000 0.519 159 T N -1.371 113.279 114.554 0.160 0.000 2.588 159 T HA -0.214 4.136 4.350 0.000 0.000 0.261 159 T C 1.832 176.522 174.700 -0.016 0.000 1.069 159 T CA 2.059 64.203 62.100 0.073 0.000 1.172 159 T CB -1.050 67.860 68.868 0.070 0.000 0.863 159 T HN 0.313 nan 8.240 nan 0.000 0.408 160 T N 1.537 116.085 114.554 -0.010 0.000 2.721 160 T HA -0.141 4.209 4.350 0.000 0.000 0.268 160 T C 1.490 176.154 174.700 -0.061 0.000 1.038 160 T CA 1.420 63.495 62.100 -0.041 0.000 1.145 160 T CB -0.614 68.230 68.868 -0.039 0.000 0.858 160 T HN 0.405 nan 8.240 nan 0.000 0.459 161 F N 1.207 121.045 119.950 -0.187 0.000 2.269 161 F HA -0.091 4.436 4.527 0.000 0.000 0.301 161 F C 2.360 177.985 175.800 -0.292 0.000 1.082 161 F CA 1.034 58.900 58.000 -0.225 0.000 1.360 161 F CB -0.083 38.768 39.000 -0.248 0.000 1.041 161 F HN 0.078 nan 8.300 nan 0.000 0.512 162 S N 0.541 116.153 115.700 -0.148 0.000 2.336 162 S HA -0.119 4.351 4.470 0.000 0.000 0.216 162 S C 1.913 176.369 174.600 -0.241 0.000 1.032 162 S CA 0.772 58.834 58.200 -0.229 0.000 0.973 162 S CB -0.260 62.823 63.200 -0.194 0.000 0.888 162 S HN 0.199 nan 8.310 nan 0.000 0.455 163 K N 1.617 121.918 120.400 -0.165 0.000 2.044 163 K HA -0.054 4.266 4.320 0.000 0.000 0.210 163 K C 2.195 178.687 176.600 -0.180 0.000 1.049 163 K CA 1.390 57.593 56.287 -0.140 0.000 0.927 163 K CB -0.449 31.995 32.500 -0.094 0.000 0.713 163 K HN 0.281 nan 8.250 nan 0.000 0.443 164 R N 0.764 121.131 120.500 -0.221 0.000 2.073 164 R HA -0.052 4.288 4.340 0.000 0.000 0.229 164 R C 2.435 178.537 176.300 -0.331 0.000 1.120 164 R CA 1.207 57.163 56.100 -0.241 0.000 0.967 164 R CB -0.155 30.011 30.300 -0.224 0.000 0.862 164 R HN 0.189 nan 8.270 nan 0.000 0.436 165 K N 0.215 120.295 120.400 -0.534 0.000 2.103 165 K HA -0.132 4.188 4.320 0.000 0.000 0.207 165 K C 1.593 177.991 176.600 -0.336 0.000 1.048 165 K CA 1.818 57.753 56.287 -0.587 0.000 0.930 165 K CB 0.038 31.976 32.500 -0.937 0.000 0.716 165 K HN 0.081 nan 8.250 nan 0.000 0.444 166 T N -0.179 114.210 114.554 -0.275 0.000 2.746 166 T HA -0.101 4.249 4.350 0.000 0.000 0.267 166 T C 1.744 176.356 174.700 -0.146 0.000 1.039 166 T CA 1.446 63.440 62.100 -0.177 0.000 1.142 166 T CB -0.429 68.356 68.868 -0.139 0.000 0.866 166 T HN 0.529 nan 8.240 nan 0.000 0.444 167 G N 0.934 109.645 108.800 -0.149 0.000 2.394 167 G HA2 -0.065 3.895 3.960 0.000 0.000 0.214 167 G HA3 -0.065 3.895 3.960 0.000 0.000 0.214 167 G C 1.554 176.384 174.900 -0.116 0.000 1.176 167 G CA 0.300 45.329 45.100 -0.118 0.000 0.786 167 G HN 0.504 nan 8.290 nan 0.000 0.533 168 I N -0.164 120.326 120.570 -0.133 0.000 2.264 168 I HA -0.175 3.995 4.170 0.000 0.000 0.248 168 I C 2.628 178.670 176.117 -0.125 0.000 1.111 168 I CA 1.470 62.700 61.300 -0.117 0.000 1.382 168 I CB 0.066 37.995 38.000 -0.120 0.000 1.060 168 I HN 0.222 nan 8.210 nan 0.000 0.418 169 M N 0.776 120.297 119.600 -0.132 0.000 2.159 169 M HA -0.237 4.243 4.480 0.000 0.000 0.263 169 M C 2.132 178.323 176.300 -0.181 0.000 1.063 169 M CA 1.790 57.008 55.300 -0.137 0.000 1.110 169 M CB -0.374 32.177 32.600 -0.081 0.000 1.374 169 M HN 0.043 nan 8.290 nan 0.000 0.411 170 K N -0.579 119.743 120.400 -0.130 0.000 2.057 170 K HA -0.211 4.109 4.320 0.000 0.000 0.206 170 K C 1.935 178.487 176.600 -0.079 0.000 1.050 170 K CA 1.453 57.683 56.287 -0.094 0.000 0.935 170 K CB 0.030 32.491 32.500 -0.065 0.000 0.715 170 K HN 0.070 nan 8.250 nan 0.000 0.439 171 K N 0.547 120.886 120.400 -0.101 0.000 2.032 171 K HA -0.109 4.211 4.320 0.000 0.000 0.209 171 K C 1.878 178.383 176.600 -0.158 0.000 1.048 171 K CA 1.549 57.776 56.287 -0.100 0.000 0.927 171 K CB -0.463 31.985 32.500 -0.087 0.000 0.712 171 K HN 0.292 nan 8.250 nan 0.000 0.441 172 A N -0.077 122.596 122.820 -0.244 0.000 1.958 172 A HA -0.259 4.061 4.320 0.000 0.000 0.221 172 A C 2.128 179.382 177.584 -0.550 0.000 1.178 172 A CA 1.898 53.714 52.037 -0.369 0.000 0.642 172 A CB -0.886 17.817 19.000 -0.494 0.000 0.816 172 A HN 0.471 nan 8.150 nan 0.000 0.453 173 Y N 0.806 120.652 120.300 -0.757 0.000 2.090 173 Y HA -0.198 4.352 4.550 0.000 0.000 0.274 173 Y C 2.332 178.124 175.900 -0.179 0.000 1.110 173 Y CA 2.143 59.932 58.100 -0.518 0.000 1.092 173 Y CB -0.773 37.478 38.460 -0.349 0.000 0.992 173 Y HN 0.488 nan 8.280 nan 0.000 0.479 174 E N 0.118 120.156 120.200 -0.271 0.000 2.136 174 E HA -0.316 4.034 4.350 0.000 0.000 0.202 174 E C 2.036 178.490 176.600 -0.243 0.000 1.019 174 E CA 1.667 57.891 56.400 -0.294 0.000 0.819 174 E CB -0.664 28.990 29.700 -0.077 0.000 0.739 174 E HN 0.453 nan 8.360 nan 0.000 0.458 175 L N 1.819 122.943 121.223 -0.166 0.000 1.943 175 L HA -0.221 4.119 4.340 0.000 0.000 0.215 175 L C 2.532 179.340 176.870 -0.103 0.000 1.074 175 L CA 2.716 57.492 54.840 -0.107 0.000 0.759 175 L CB -1.206 40.809 42.059 -0.074 0.000 0.888 175 L HN 0.174 nan 8.230 nan 0.000 0.433 176 S N -2.070 113.583 115.700 -0.077 0.000 2.407 176 S HA -0.251 4.219 4.470 0.000 0.000 0.235 176 S C 1.764 176.315 174.600 -0.081 0.000 1.036 176 S CA 1.880 60.072 58.200 -0.012 0.000 1.013 176 S CB -1.512 61.777 63.200 0.147 0.000 0.820 176 S HN 0.656 nan 8.310 nan 0.000 0.476 177 T N 2.560 116.976 114.554 -0.231 0.000 2.643 177 T HA 0.137 4.487 4.350 0.000 0.000 0.256 177 T C 1.707 176.305 174.700 -0.170 0.000 1.061 177 T CA 1.047 62.976 62.100 -0.286 0.000 1.163 177 T CB -0.643 67.840 68.868 -0.643 0.000 0.865 177 T HN 0.178 nan 8.240 nan 0.000 0.407 178 L N 1.526 122.646 121.223 -0.171 0.000 2.013 178 L HA -0.134 4.206 4.340 0.000 0.000 0.212 178 L C 2.824 179.653 176.870 -0.067 0.000 1.073 178 L CA 2.352 57.131 54.840 -0.102 0.000 0.753 178 L CB -1.147 40.856 42.059 -0.093 0.000 0.890 178 L HN 0.566 nan 8.230 nan 0.000 0.432 179 T N -4.589 109.928 114.554 -0.063 0.000 3.051 179 T HA 0.264 4.614 4.350 0.000 0.000 0.255 179 T C 1.325 176.007 174.700 -0.029 0.000 1.085 179 T CA 0.469 62.546 62.100 -0.039 0.000 1.109 179 T CB -0.004 68.845 68.868 -0.031 0.000 0.921 179 T HN 0.528 nan 8.240 nan 0.000 0.488 180 G N 2.018 110.797 108.800 -0.034 0.000 2.212 180 G HA2 -0.172 3.788 3.960 0.000 0.000 0.255 180 G HA3 -0.172 3.788 3.960 0.000 0.000 0.255 180 G C 0.063 174.961 174.900 -0.004 0.000 1.062 180 G CA 0.287 45.376 45.100 -0.018 0.000 0.815 180 G HN 1.146 nan 8.290 nan 0.000 0.497 181 T N -2.537 112.018 114.554 0.003 0.000 2.950 181 T HA 0.740 5.090 4.350 0.000 0.000 0.288 181 T C -0.142 174.578 174.700 0.035 0.000 1.035 181 T CA -0.877 61.232 62.100 0.014 0.000 1.028 181 T CB 2.253 71.127 68.868 0.011 0.000 1.109 181 T HN 0.146 nan 8.240 nan 0.000 0.514 182 Q N 0.635 120.455 119.800 0.033 0.000 2.288 182 Q HA 0.609 4.949 4.340 0.000 0.000 0.254 182 Q C -0.725 175.317 176.000 0.071 0.000 0.932 182 Q CA -0.423 55.405 55.803 0.042 0.000 0.902 182 Q CB 1.616 30.367 28.738 0.022 0.000 1.203 182 Q HN 0.593 nan 8.270 nan 0.000 0.415 183 V N 3.117 123.102 119.914 0.117 0.000 2.888 183 V HA 0.497 4.617 4.120 0.000 0.000 0.309 183 V C -1.123 175.087 176.094 0.193 0.000 1.114 183 V CA -0.901 61.503 62.300 0.173 0.000 0.940 183 V CB 2.367 34.349 31.823 0.264 0.000 1.021 183 V HN 0.639 nan 8.190 nan 0.000 0.426 184 L N 5.223 126.541 121.223 0.159 0.000 2.408 184 L HA 0.933 5.273 4.340 0.000 0.000 0.268 184 L C -1.641 175.326 176.870 0.161 0.000 0.986 184 L CA -0.332 54.592 54.840 0.141 0.000 0.820 184 L CB 1.756 43.855 42.059 0.068 0.000 1.303 184 L HN 0.647 nan 8.230 nan 0.000 0.411 185 L N 5.447 126.789 121.223 0.198 0.000 2.393 185 L HA 0.846 5.186 4.340 0.000 0.000 0.260 185 L C -2.156 174.802 176.870 0.145 0.000 1.002 185 L CA -0.626 54.308 54.840 0.157 0.000 0.818 185 L CB 2.069 44.226 42.059 0.163 0.000 1.369 185 L HN 0.791 nan 8.230 nan 0.000 0.412 186 L N 4.215 125.509 121.223 0.119 0.000 2.588 186 L HA 0.760 5.100 4.340 0.000 0.000 0.263 186 L C -1.909 175.043 176.870 0.137 0.000 0.935 186 L CA -0.342 54.575 54.840 0.127 0.000 0.891 186 L CB 2.058 44.175 42.059 0.097 0.000 1.318 186 L HN 0.468 nan 8.230 nan 0.000 0.409 187 V N 3.383 123.413 119.914 0.193 0.000 2.656 187 V HA 0.878 4.998 4.120 0.000 0.000 0.307 187 V C -0.104 176.200 176.094 0.350 0.000 1.051 187 V CA -0.290 62.155 62.300 0.241 0.000 0.893 187 V CB 1.766 33.705 31.823 0.193 0.000 0.999 187 V HN 0.836 nan 8.190 nan 0.000 0.426 188 A N 2.870 125.883 122.820 0.321 0.000 2.311 188 A HA 0.738 5.058 4.320 0.000 0.000 0.306 188 A C 0.207 177.931 177.584 0.234 0.000 1.189 188 A CA -0.400 51.803 52.037 0.276 0.000 0.791 188 A CB 1.057 20.150 19.000 0.156 0.000 1.172 188 A HN 1.122 nan 8.150 nan 0.000 0.481 189 S N 1.790 117.620 115.700 0.216 0.000 2.572 189 S HA 0.128 4.598 4.470 0.000 0.000 0.279 189 S C 0.780 175.320 174.600 -0.100 0.000 1.341 189 S CA 0.310 58.388 58.200 -0.203 0.000 1.043 189 S CB 0.611 63.747 63.200 -0.107 0.000 0.887 189 S HN 0.844 nan 8.310 nan 0.000 0.516 190 E N 0.831 120.920 120.200 -0.184 0.000 2.510 190 E HA -0.125 4.225 4.350 0.000 0.000 0.202 190 E C 1.131 177.732 176.600 0.001 0.000 1.072 190 E CA 1.141 57.514 56.400 -0.044 0.000 0.883 190 E CB -0.703 28.986 29.700 -0.019 0.000 0.818 190 E HN 0.871 nan 8.360 nan 0.000 0.548 191 T N -4.463 110.099 114.554 0.013 0.000 3.014 191 T HA 0.447 4.797 4.350 0.000 0.000 0.250 191 T C 1.403 176.155 174.700 0.088 0.000 1.060 191 T CA 0.450 62.586 62.100 0.060 0.000 1.040 191 T CB 0.897 69.822 68.868 0.095 0.000 0.971 191 T HN 0.360 nan 8.240 nan 0.000 0.497 192 G N 0.394 109.253 108.800 0.098 0.000 3.180 192 G HA2 -0.115 3.845 3.960 0.000 0.000 0.197 192 G HA3 -0.115 3.845 3.960 0.000 0.000 0.197 192 G C -0.060 174.903 174.900 0.105 0.000 1.149 192 G CA -0.281 44.876 45.100 0.095 0.000 0.847 192 G HN 0.658 nan 8.290 nan 0.000 0.469 193 H N 0.135 119.225 119.070 0.033 0.000 2.964 193 H HA 0.434 4.990 4.556 0.000 0.000 0.368 193 H C 0.106 175.413 175.328 -0.035 0.000 1.212 193 H CA 1.562 57.574 56.048 -0.059 0.000 1.421 193 H CB 1.022 30.689 29.762 -0.159 0.000 1.385 193 H HN 0.240 nan 8.280 nan 0.000 0.614 194 V N 4.207 124.028 119.914 -0.155 0.000 2.385 194 V HA 0.133 4.253 4.120 0.000 0.000 0.277 194 V C -1.023 175.023 176.094 -0.079 0.000 1.012 194 V CA -0.592 61.699 62.300 -0.015 0.000 0.832 194 V CB -0.180 31.631 31.823 -0.020 0.000 1.028 194 V HN 0.609 nan 8.190 nan 0.000 0.436 195 Y N 2.738 123.135 120.300 0.161 0.000 2.346 195 Y HA 0.598 5.148 4.550 0.000 0.000 0.330 195 Y C 1.029 176.995 175.900 0.111 0.000 1.178 195 Y CA -0.014 58.170 58.100 0.140 0.000 1.331 195 Y CB 1.487 40.032 38.460 0.143 0.000 1.253 195 Y HN 0.669 nan 8.280 nan 0.000 0.529 196 T N 0.391 115.078 114.554 0.221 0.000 2.802 196 T HA 0.647 4.997 4.350 0.000 0.000 0.311 196 T C -1.660 173.182 174.700 0.236 0.000 1.405 196 T CA -0.908 61.306 62.100 0.190 0.000 1.016 196 T CB 1.660 70.595 68.868 0.112 0.000 1.352 196 T HN 0.503 nan 8.240 nan 0.000 0.498 197 F N 0.662 120.649 119.950 0.062 0.000 2.599 197 F HA 0.855 5.382 4.527 0.000 0.000 0.311 197 F C -1.346 174.483 175.800 0.049 0.000 1.076 197 F CA -0.178 57.857 58.000 0.058 0.000 0.937 197 F CB 1.801 40.840 39.000 0.065 0.000 1.282 197 F HN 1.191 nan 8.300 nan 0.000 0.460 198 A N 2.025 124.261 122.820 -0.972 0.000 2.594 198 A HA 0.629 4.949 4.320 0.000 0.000 0.296 198 A C -0.958 176.154 177.584 -0.788 0.000 1.061 198 A CA -0.263 51.413 52.037 -0.601 0.000 0.689 198 A CB 1.052 19.901 19.000 -0.252 0.000 1.280 198 A HN 1.028 nan 8.150 nan 0.000 0.406 199 T N -0.903 113.436 114.554 -0.359 0.000 2.934 199 T HA 0.498 4.848 4.350 0.000 0.000 0.283 199 T C 1.262 175.881 174.700 -0.134 0.000 1.005 199 T CA -0.209 61.768 62.100 -0.204 0.000 1.041 199 T CB 1.379 70.231 68.868 -0.027 0.000 1.042 199 T HN 0.830 nan 8.240 nan 0.000 0.505 200 R N 1.159 121.606 120.500 -0.089 0.000 2.249 200 R HA -0.244 4.096 4.340 0.000 0.000 0.229 200 R C 2.157 178.428 176.300 -0.049 0.000 1.104 200 R CA 2.504 58.568 56.100 -0.061 0.000 0.876 200 R CB -0.590 29.690 30.300 -0.033 0.000 0.871 200 R HN 0.792 nan 8.270 nan 0.000 0.426 201 K N -0.035 120.347 120.400 -0.031 0.000 2.304 201 K HA -0.188 4.132 4.320 0.000 0.000 0.204 201 K C 1.883 178.468 176.600 -0.025 0.000 1.044 201 K CA 1.389 57.663 56.287 -0.022 0.000 0.932 201 K CB -0.133 32.360 32.500 -0.012 0.000 0.735 201 K HN 0.344 nan 8.250 nan 0.000 0.468 202 L N -0.014 121.187 121.223 -0.037 0.000 2.590 202 L HA -0.012 4.328 4.340 0.000 0.000 0.227 202 L C 2.081 178.923 176.870 -0.046 0.000 1.099 202 L CA -0.138 54.682 54.840 -0.033 0.000 0.872 202 L CB 0.039 42.083 42.059 -0.025 0.000 1.088 202 L HN 0.046 nan 8.230 nan 0.000 0.479 203 Q N 1.010 120.770 119.800 -0.066 0.000 2.045 203 Q HA -0.236 4.104 4.340 0.000 0.000 0.215 203 Q C -0.460 175.515 176.000 -0.042 0.000 1.026 203 Q CA 2.456 58.218 55.803 -0.067 0.000 0.885 203 Q CB -1.759 26.940 28.738 -0.065 0.000 0.984 203 Q HN 0.330 nan 8.270 nan 0.000 0.414 204 P HA -0.238 nan 4.420 nan 0.000 0.222 204 P C 1.362 178.652 177.300 -0.017 0.000 1.154 204 P CA 1.615 64.702 63.100 -0.022 0.000 0.874 204 P CB -0.322 31.368 31.700 -0.017 0.000 0.787 205 M N -1.144 118.447 119.600 -0.015 0.000 2.192 205 M HA -0.170 4.310 4.480 0.000 0.000 0.259 205 M C 2.085 178.381 176.300 -0.007 0.000 1.071 205 M CA 1.750 57.046 55.300 -0.007 0.000 1.082 205 M CB -1.226 31.372 32.600 -0.002 0.000 1.373 205 M HN 0.184 nan 8.290 nan 0.000 0.408 206 I N -5.547 115.014 120.570 -0.014 0.000 4.456 206 I HA 0.168 4.338 4.170 0.000 0.000 0.329 206 I C 1.617 177.722 176.117 -0.021 0.000 1.313 206 I CA 0.255 61.546 61.300 -0.014 0.000 1.205 206 I CB -0.201 37.791 38.000 -0.013 0.000 1.179 206 I HN -0.178 nan 8.210 nan 0.000 0.419 207 T N 0.970 115.510 114.554 -0.024 0.000 2.815 207 T HA 0.093 4.443 4.350 0.000 0.000 0.244 207 T C 1.030 175.718 174.700 -0.019 0.000 1.040 207 T CA 1.205 63.291 62.100 -0.024 0.000 1.176 207 T CB -0.400 68.452 68.868 -0.027 0.000 0.880 207 T HN 0.646 nan 8.240 nan 0.000 0.414 208 S N 2.182 117.872 115.700 -0.017 0.000 2.540 208 S HA -0.080 4.390 4.470 0.000 0.000 0.272 208 S C 1.074 175.666 174.600 -0.012 0.000 1.357 208 S CA -0.117 58.075 58.200 -0.013 0.000 1.011 208 S CB 0.379 63.572 63.200 -0.011 0.000 0.852 208 S HN 0.295 nan 8.310 nan 0.000 0.535 209 E N 1.428 121.622 120.200 -0.011 0.000 2.112 209 E HA -0.047 4.303 4.350 0.000 0.000 0.190 209 E C 2.252 178.847 176.600 -0.008 0.000 0.979 209 E CA 1.512 57.906 56.400 -0.010 0.000 0.814 209 E CB -1.074 28.621 29.700 -0.009 0.000 0.762 209 E HN 0.879 nan 8.360 nan 0.000 0.460 210 T N 0.455 115.005 114.554 -0.007 0.000 2.833 210 T HA -0.092 4.258 4.350 0.000 0.000 0.269 210 T C 1.844 176.541 174.700 -0.004 0.000 1.054 210 T CA 1.309 63.406 62.100 -0.005 0.000 1.135 210 T CB -0.371 68.495 68.868 -0.004 0.000 0.869 210 T HN 0.318 nan 8.240 nan 0.000 0.466 211 G N 1.890 110.687 108.800 -0.006 0.000 2.454 211 G HA2 -0.115 3.845 3.960 0.000 0.000 0.214 211 G HA3 -0.115 3.845 3.960 0.000 0.000 0.214 211 G C 1.494 176.391 174.900 -0.005 0.000 1.217 211 G CA 0.330 45.428 45.100 -0.004 0.000 0.799 211 G HN 0.403 nan 8.290 nan 0.000 0.538 212 K N 0.877 121.271 120.400 -0.009 0.000 2.144 212 K HA -0.168 4.152 4.320 0.000 0.000 0.209 212 K C 2.813 179.407 176.600 -0.010 0.000 1.047 212 K CA 1.159 57.439 56.287 -0.012 0.000 0.927 212 K CB -0.286 32.204 32.500 -0.017 0.000 0.716 212 K HN 0.285 nan 8.250 nan 0.000 0.454 213 A N 1.634 124.449 122.820 -0.008 0.000 1.845 213 A HA -0.175 4.145 4.320 0.000 0.000 0.215 213 A C 2.153 179.736 177.584 -0.003 0.000 1.195 213 A CA 1.267 53.301 52.037 -0.006 0.000 0.616 213 A CB -0.655 18.342 19.000 -0.005 0.000 0.832 213 A HN 0.223 nan 8.150 nan 0.000 0.443 214 L N 0.134 121.356 121.223 -0.001 0.000 2.013 214 L HA -0.170 4.170 4.340 0.000 0.000 0.212 214 L C 2.302 179.175 176.870 0.004 0.000 1.073 214 L CA 1.845 56.687 54.840 0.002 0.000 0.753 214 L CB -0.510 41.551 42.059 0.004 0.000 0.890 214 L HN 0.470 nan 8.230 nan 0.000 0.432 215 I N -1.226 119.346 120.570 0.004 0.000 2.208 215 I HA -0.337 3.833 4.170 0.000 0.000 0.245 215 I C 2.488 178.609 176.117 0.005 0.000 1.097 215 I CA 1.042 62.347 61.300 0.007 0.000 1.363 215 I CB -0.279 37.724 38.000 0.005 0.000 1.051 215 I HN 0.352 nan 8.210 nan 0.000 0.413 216 Q N 0.466 120.265 119.800 -0.002 0.000 2.020 216 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 216 Q C 2.257 178.258 176.000 0.001 0.000 0.982 216 Q CA 2.257 58.058 55.803 -0.004 0.000 0.838 216 Q CB -0.807 27.926 28.738 -0.009 0.000 0.899 216 Q HN 0.417 nan 8.270 nan 0.000 0.423 217 T N 0.084 114.639 114.554 0.002 0.000 2.570 217 T HA -0.262 4.088 4.350 0.000 0.000 0.266 217 T C 1.954 176.658 174.700 0.007 0.000 1.071 217 T CA 1.536 63.639 62.100 0.004 0.000 1.172 217 T CB -0.918 67.952 68.868 0.003 0.000 0.864 217 T HN 0.360 nan 8.240 nan 0.000 0.421 218 C N 0.983 120.289 119.300 0.010 0.000 2.328 218 C HA -0.131 4.329 4.460 0.000 0.000 0.276 218 C C 2.785 177.785 174.990 0.017 0.000 1.173 218 C CA 0.979 60.006 59.018 0.015 0.000 1.774 218 C CB -1.534 26.217 27.740 0.019 0.000 2.009 218 C HN 0.547 nan 8.230 nan 0.000 0.436 219 L N 0.878 122.113 121.223 0.019 0.000 2.189 219 L HA -0.166 4.174 4.340 0.000 0.000 0.214 219 L C 1.892 178.772 176.870 0.017 0.000 1.097 219 L CA 1.367 56.221 54.840 0.023 0.000 0.764 219 L CB -0.751 41.323 42.059 0.024 0.000 0.900 219 L HN 0.534 nan 8.230 nan 0.000 0.436 220 N N -0.665 118.041 118.700 0.011 0.000 2.412 220 N HA -0.026 4.714 4.740 0.000 0.000 0.184 220 N C 0.828 176.343 175.510 0.008 0.000 1.101 220 N CA 0.139 53.194 53.050 0.008 0.000 0.881 220 N CB 0.212 38.702 38.487 0.004 0.000 0.969 220 N HN 0.100 nan 8.380 nan 0.000 0.459 221 S N 2.578 118.284 115.700 0.009 0.000 2.558 221 S HA 0.076 4.546 4.470 0.000 0.000 0.288 221 S C -2.036 172.568 174.600 0.008 0.000 1.318 221 S CA -1.042 57.163 58.200 0.008 0.000 1.056 221 S CB 0.319 63.525 63.200 0.010 0.000 0.853 221 S HN 0.117 nan 8.310 nan 0.000 0.505 222 P HA 0.082 nan 4.420 nan 0.000 0.267 222 P C -0.309 176.993 177.300 0.003 0.000 1.201 222 P CA -0.127 62.975 63.100 0.003 0.000 0.775 222 P CB 0.366 32.066 31.700 0.001 0.000 0.854 223 D N 0.000 120.400 120.400 0.001 0.000 6.856 223 D HA 0.000 4.640 4.640 0.000 0.000 0.175 223 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 223 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683