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 3mkl_1_A DATA FIRST_RESID 140 DATA SEQUENCE QPNXRTRVCT VINNNIAHEW TLARIASELL XSPSLLKKKL REEETSYSQL DATA SEQUENCE LTECRXQRAL QLIVIHGFSI KRVAVSCGYH SVSYFIYVFR NYYGXTPTEY DATA SEQUENCE QERS 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 140 Q HA 0.000 nan 4.340 nan 0.000 0.214 140 Q C 0.000 175.997 176.000 -0.005 0.000 1.003 140 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 140 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 141 P HA 0.418 nan 4.420 nan 0.000 0.276 141 P C 0.185 177.480 177.300 -0.009 0.000 1.235 141 P CA -0.315 62.781 63.100 -0.008 0.000 0.772 141 P CB 0.823 32.517 31.700 -0.011 0.000 0.871 145 T N 1.586 116.129 114.554 -0.019 0.000 2.708 145 T HA -0.036 4.316 4.350 0.003 0.000 0.266 145 T C 1.710 176.389 174.700 -0.035 0.000 1.037 145 T CA 1.922 64.009 62.100 -0.022 0.000 1.146 145 T CB -0.209 68.650 68.868 -0.015 0.000 0.865 145 T HN 0.259 nan 8.240 nan 0.000 0.435 146 R N 0.238 120.716 120.500 -0.037 0.000 2.096 146 R HA -0.012 4.330 4.340 0.003 0.000 0.235 146 R C 2.508 178.760 176.300 -0.081 0.000 1.127 146 R CA 0.836 56.907 56.100 -0.049 0.000 0.968 146 R CB -0.592 29.684 30.300 -0.039 0.000 0.861 146 R HN 0.227 nan 8.270 nan 0.000 0.440 147 V N 0.182 120.045 119.914 -0.085 0.000 2.307 147 V HA -0.302 3.819 4.120 0.003 0.000 0.245 147 V C 2.387 178.381 176.094 -0.167 0.000 1.045 147 V CA 1.629 63.851 62.300 -0.131 0.000 1.024 147 V CB -0.370 31.405 31.823 -0.080 0.000 0.651 147 V HN 0.486 nan 8.190 nan 0.000 0.449 148 C N -0.048 119.188 119.300 -0.106 0.000 2.411 148 C HA -0.173 4.288 4.460 0.003 0.000 0.279 148 C C 2.942 177.871 174.990 -0.103 0.000 1.288 148 C CA 1.710 60.671 59.018 -0.096 0.000 1.764 148 C CB -1.387 26.324 27.740 -0.047 0.000 1.974 148 C HN 0.650 nan 8.230 nan 0.000 0.498 149 T N 0.745 115.245 114.554 -0.091 0.000 2.821 149 T HA -0.118 4.234 4.350 0.003 0.000 0.267 149 T C 1.849 176.483 174.700 -0.109 0.000 1.046 149 T CA 1.494 63.549 62.100 -0.075 0.000 1.139 149 T CB -0.265 68.572 68.868 -0.052 0.000 0.871 149 T HN 0.392 nan 8.240 nan 0.000 0.454 150 V N 1.611 121.411 119.914 -0.189 0.000 2.261 150 V HA -0.143 3.978 4.120 0.003 0.000 0.246 150 V C 2.423 178.272 176.094 -0.408 0.000 1.047 150 V CA 1.528 63.653 62.300 -0.291 0.000 1.015 150 V CB -0.651 30.914 31.823 -0.430 0.000 0.642 150 V HN 0.475 nan 8.190 nan 0.000 0.446 151 I N 0.599 120.838 120.570 -0.551 0.000 2.163 151 I HA -0.241 3.930 4.170 0.003 0.000 0.243 151 I C 2.204 178.296 176.117 -0.041 0.000 1.085 151 I CA 1.567 62.552 61.300 -0.524 0.000 1.347 151 I CB -0.582 37.176 38.000 -0.405 0.000 1.044 151 I HN 0.354 nan 8.210 nan 0.000 0.408 152 N N 1.063 119.740 118.700 -0.040 0.000 2.520 152 N HA -0.117 4.624 4.740 0.003 0.000 0.185 152 N C 1.351 176.899 175.510 0.063 0.000 1.068 152 N CA 0.734 53.802 53.050 0.030 0.000 0.911 152 N CB -0.480 38.012 38.487 0.008 0.000 0.961 152 N HN 0.361 nan 8.380 nan 0.000 0.446 153 N N 0.781 119.524 118.700 0.072 0.000 2.396 153 N HA -0.070 4.672 4.740 0.003 0.000 0.180 153 N C -0.163 175.431 175.510 0.141 0.000 1.028 153 N CA 0.776 53.882 53.050 0.093 0.000 0.893 153 N CB 0.025 38.564 38.487 0.086 0.000 0.967 153 N HN 0.154 nan 8.380 nan 0.000 0.440 154 N N -0.283 118.565 118.700 0.247 0.000 2.969 154 N HA 0.087 4.829 4.740 0.003 0.000 0.230 154 N C 0.020 175.759 175.510 0.382 0.000 1.397 154 N CA -0.220 52.975 53.050 0.242 0.000 0.762 154 N CB -0.003 38.578 38.487 0.158 0.000 1.495 154 N HN -0.131 nan 8.380 nan 0.000 0.583 155 I N 2.353 123.067 120.570 0.241 0.000 2.252 155 I HA 0.027 4.198 4.170 0.003 0.000 0.245 155 I C 1.950 178.181 176.117 0.189 0.000 1.102 155 I CA 1.526 62.968 61.300 0.235 0.000 1.385 155 I CB 0.170 38.244 38.000 0.124 0.000 1.064 155 I HN 0.595 nan 8.210 nan 0.000 0.414 156 A N -1.220 121.650 122.820 0.083 0.000 2.168 156 A HA -0.161 4.160 4.320 0.003 0.000 0.215 156 A C 1.087 178.637 177.584 -0.057 0.000 1.152 156 A CA 0.394 52.419 52.037 -0.020 0.000 0.716 156 A CB -1.157 17.813 19.000 -0.051 0.000 0.794 156 A HN 0.576 nan 8.150 nan 0.000 0.465 157 H N 0.429 119.389 119.070 -0.184 0.000 2.972 157 H HA 0.199 4.756 4.556 0.003 0.000 0.343 157 H C 0.240 175.292 175.328 -0.460 0.000 1.054 157 H CA 0.225 55.988 56.048 -0.476 0.000 1.412 157 H CB 0.449 29.607 29.762 -1.007 0.000 1.385 157 H HN 0.143 nan 8.280 nan 0.000 0.600 158 E N 4.725 124.410 120.200 -0.859 0.000 2.214 158 E HA -0.003 4.348 4.350 0.003 0.000 0.291 158 E C -0.967 175.387 176.600 -0.410 0.000 1.137 158 E CA 0.084 56.164 56.400 -0.534 0.000 1.175 158 E CB -0.837 28.575 29.700 -0.480 0.000 1.071 158 E HN 0.396 nan 8.360 nan 0.000 0.467 159 W N 1.784 123.082 121.300 -0.004 0.000 2.266 159 W HA 0.175 4.838 4.660 0.005 0.000 0.317 159 W C 1.043 177.589 176.519 0.044 0.000 1.310 159 W CA -0.439 56.958 57.345 0.086 0.000 1.207 159 W CB 0.793 30.342 29.460 0.149 0.000 1.199 159 W HN 0.223 nan 8.180 nan 0.000 0.544 160 T N 0.180 114.834 114.554 0.167 0.000 2.910 160 T HA 0.292 4.643 4.350 0.003 0.000 0.287 160 T C 0.313 174.657 174.700 -0.594 0.000 1.050 160 T CA -0.919 61.045 62.100 -0.227 0.000 1.011 160 T CB 1.326 70.134 68.868 -0.100 0.000 1.195 160 T HN 0.355 nan 8.240 nan 0.000 0.540 161 L N 1.482 122.112 121.223 -0.989 0.000 1.994 161 L HA 0.158 4.499 4.340 0.003 0.000 0.208 161 L C 2.828 179.554 176.870 -0.240 0.000 1.071 161 L CA 2.623 57.057 54.840 -0.676 0.000 0.745 161 L CB -1.382 40.444 42.059 -0.387 0.000 0.892 161 L HN 0.926 nan 8.230 nan 0.000 0.431 162 A N -0.413 122.318 122.820 -0.148 0.000 1.940 162 A HA -0.241 4.081 4.320 0.003 0.000 0.219 162 A C 2.403 179.991 177.584 0.007 0.000 1.176 162 A CA 2.057 54.064 52.037 -0.050 0.000 0.631 162 A CB -0.563 18.418 19.000 -0.031 0.000 0.814 162 A HN 0.560 nan 8.150 nan 0.000 0.446 163 R N -0.765 119.768 120.500 0.054 0.000 2.075 163 R HA 0.123 4.464 4.340 0.003 0.000 0.226 163 R C 1.982 178.448 176.300 0.276 0.000 1.114 163 R CA 1.234 57.448 56.100 0.189 0.000 0.972 163 R CB -0.403 30.056 30.300 0.266 0.000 0.869 163 R HN 0.550 nan 8.270 nan 0.000 0.437 164 I N 0.825 121.516 120.570 0.202 0.000 2.163 164 I HA -0.295 3.877 4.170 0.003 0.000 0.243 164 I C 2.586 178.696 176.117 -0.012 0.000 1.085 164 I CA 1.458 62.755 61.300 -0.006 0.000 1.347 164 I CB -0.418 37.495 38.000 -0.144 0.000 1.044 164 I HN 0.201 nan 8.210 nan 0.000 0.408 165 A N 0.751 123.563 122.820 -0.014 0.000 1.908 165 A HA -0.243 4.078 4.320 0.003 0.000 0.218 165 A C 2.508 180.096 177.584 0.008 0.000 1.181 165 A CA 2.361 54.391 52.037 -0.012 0.000 0.627 165 A CB -0.921 18.069 19.000 -0.017 0.000 0.818 165 A HN 0.552 nan 8.150 nan 0.000 0.445 166 S N -0.151 115.567 115.700 0.029 0.000 2.368 166 S HA -0.186 4.286 4.470 0.003 0.000 0.225 166 S C 1.664 176.286 174.600 0.036 0.000 1.030 166 S CA 1.253 59.474 58.200 0.034 0.000 0.999 166 S CB -0.548 62.678 63.200 0.044 0.000 0.844 166 S HN 0.578 nan 8.310 nan 0.000 0.459 167 E N 1.365 121.599 120.200 0.057 0.000 2.171 167 E HA -0.069 4.283 4.350 0.003 0.000 0.197 167 E C 1.788 178.393 176.600 0.008 0.000 0.997 167 E CA 1.035 57.461 56.400 0.043 0.000 0.810 167 E CB -0.312 29.421 29.700 0.055 0.000 0.738 167 E HN 0.587 nan 8.360 nan 0.000 0.467 168 L N 0.561 121.781 121.223 -0.004 0.000 2.592 168 L HA 0.121 4.462 4.340 0.003 0.000 0.227 168 L C 0.643 177.509 176.870 -0.006 0.000 1.127 168 L CA -0.161 54.671 54.840 -0.014 0.000 0.884 168 L CB -0.156 41.888 42.059 -0.026 0.000 1.065 168 L HN 0.109 nan 8.230 nan 0.000 0.457 172 P HA -0.104 nan 4.420 nan 0.000 0.216 172 P C 1.524 178.827 177.300 0.005 0.000 1.154 172 P CA 1.848 64.944 63.100 -0.008 0.000 0.865 172 P CB -0.068 31.625 31.700 -0.012 0.000 0.789 173 S N -0.584 115.121 115.700 0.008 0.000 2.370 173 S HA -0.159 4.313 4.470 0.003 0.000 0.226 173 S C 1.806 176.415 174.600 0.014 0.000 1.033 173 S CA 1.099 59.307 58.200 0.014 0.000 1.011 173 S CB -1.179 62.028 63.200 0.012 0.000 0.852 173 S HN 0.071 nan 8.310 nan 0.000 0.457 174 L N 1.492 122.721 121.223 0.010 0.000 2.017 174 L HA -0.010 4.332 4.340 0.003 0.000 0.208 174 L C 2.111 178.988 176.870 0.011 0.000 1.073 174 L CA 1.421 56.267 54.840 0.009 0.000 0.745 174 L CB -0.696 41.366 42.059 0.005 0.000 0.894 174 L HN 0.273 nan 8.230 nan 0.000 0.432 175 L N -0.137 121.091 121.223 0.009 0.000 2.017 175 L HA -0.243 4.099 4.340 0.003 0.000 0.208 175 L C 2.587 179.474 176.870 0.030 0.000 1.073 175 L CA 2.128 56.976 54.840 0.012 0.000 0.745 175 L CB -0.772 41.288 42.059 0.002 0.000 0.894 175 L HN 0.362 nan 8.230 nan 0.000 0.432 176 K N -0.500 119.923 120.400 0.038 0.000 2.063 176 K HA -0.274 4.048 4.320 0.003 0.000 0.208 176 K C 2.327 178.952 176.600 0.042 0.000 1.048 176 K CA 1.894 58.215 56.287 0.057 0.000 0.928 176 K CB -0.149 32.387 32.500 0.060 0.000 0.713 176 K HN 0.316 nan 8.250 nan 0.000 0.442 177 K N 0.405 120.822 120.400 0.029 0.000 2.026 177 K HA -0.140 4.181 4.320 0.003 0.000 0.208 177 K C 1.922 178.533 176.600 0.019 0.000 1.048 177 K CA 1.379 57.679 56.287 0.022 0.000 0.929 177 K CB 0.110 32.620 32.500 0.016 0.000 0.713 177 K HN -0.043 nan 8.250 nan 0.000 0.439 178 K N 0.854 121.264 120.400 0.017 0.000 2.097 178 K HA -0.100 4.221 4.320 0.003 0.000 0.206 178 K C 2.145 178.754 176.600 0.015 0.000 1.049 178 K CA 1.026 57.321 56.287 0.013 0.000 0.933 178 K CB -0.298 32.207 32.500 0.008 0.000 0.717 178 K HN 0.266 nan 8.250 nan 0.000 0.442 179 L N 0.449 121.686 121.223 0.023 0.000 2.093 179 L HA -0.150 4.192 4.340 0.003 0.000 0.208 179 L C 2.637 179.521 176.870 0.023 0.000 1.085 179 L CA 1.025 55.882 54.840 0.027 0.000 0.755 179 L CB -0.341 41.746 42.059 0.047 0.000 0.904 179 L HN 0.094 nan 8.230 nan 0.000 0.435 180 R N 0.914 121.429 120.500 0.025 0.000 2.092 180 R HA -0.173 4.168 4.340 0.003 0.000 0.231 180 R C 1.932 178.240 176.300 0.013 0.000 1.119 180 R CA 1.500 57.612 56.100 0.020 0.000 0.970 180 R CB -0.325 29.989 30.300 0.023 0.000 0.864 180 R HN 0.339 nan 8.270 nan 0.000 0.440 181 E N 0.137 120.344 120.200 0.012 0.000 2.204 181 E HA -0.167 4.185 4.350 0.003 0.000 0.195 181 E C 0.866 177.469 176.600 0.005 0.000 0.990 181 E CA 1.361 57.765 56.400 0.008 0.000 0.821 181 E CB 0.038 29.742 29.700 0.007 0.000 0.750 181 E HN 0.534 nan 8.360 nan 0.000 0.477 182 E N 0.445 120.649 120.200 0.006 0.000 2.419 182 E HA -0.004 4.347 4.350 0.003 0.000 0.190 182 E C -0.560 176.041 176.600 0.002 0.000 1.040 182 E CA -0.091 56.311 56.400 0.003 0.000 0.900 182 E CB 0.511 30.213 29.700 0.003 0.000 1.054 182 E HN 0.055 nan 8.360 nan 0.000 0.462 183 E N 0.547 120.750 120.200 0.004 0.000 2.320 183 E HA -0.186 4.166 4.350 0.003 0.000 0.234 183 E C -0.407 176.194 176.600 0.001 0.000 1.183 183 E CA 1.083 57.484 56.400 0.002 0.000 0.713 183 E CB -1.751 27.948 29.700 -0.002 0.000 1.226 183 E HN 0.277 nan 8.360 nan 0.000 0.382 184 T N -1.707 112.850 114.554 0.006 0.000 2.754 184 T HA 0.651 5.002 4.350 0.003 0.000 0.296 184 T C -0.997 173.710 174.700 0.011 0.000 1.205 184 T CA 0.221 62.323 62.100 0.004 0.000 1.009 184 T CB 1.659 70.530 68.868 0.005 0.000 1.368 184 T HN 0.187 nan 8.240 nan 0.000 0.509 185 S N 0.079 115.779 115.700 0.000 0.000 2.704 185 S HA 0.452 4.924 4.470 0.003 0.000 0.296 185 S C 0.709 175.314 174.600 0.008 0.000 1.138 185 S CA -0.387 57.819 58.200 0.010 0.000 0.875 185 S CB 0.739 63.917 63.200 -0.038 0.000 1.151 185 S HN 0.966 nan 8.310 nan 0.000 0.500 186 Y N 0.937 121.248 120.300 0.019 0.000 2.224 186 Y HA -0.029 4.522 4.550 0.002 0.000 0.289 186 Y C 2.242 178.162 175.900 0.033 0.000 1.146 186 Y CA 1.763 59.870 58.100 0.012 0.000 1.182 186 Y CB -1.181 37.291 38.460 0.019 0.000 0.983 186 Y HN 0.678 nan 8.280 nan 0.000 0.524 187 S N -0.226 114.933 115.700 -0.902 0.000 2.406 187 S HA -0.190 4.281 4.470 0.003 0.000 0.228 187 S C 1.792 176.271 174.600 -0.201 0.000 1.020 187 S CA 1.081 58.889 58.200 -0.653 0.000 0.965 187 S CB -0.595 62.211 63.200 -0.656 0.000 0.798 187 S HN 0.694 nan 8.310 nan 0.000 0.488 188 Q N 0.860 120.579 119.800 -0.135 0.000 2.079 188 Q HA 0.113 4.455 4.340 0.003 0.000 0.200 188 Q C 2.256 178.250 176.000 -0.009 0.000 0.974 188 Q CA 1.348 57.129 55.803 -0.037 0.000 0.840 188 Q CB -0.406 28.319 28.738 -0.022 0.000 0.898 188 Q HN 0.539 nan 8.270 nan 0.000 0.430 189 L N 0.112 121.326 121.223 -0.016 0.000 2.046 189 L HA -0.203 4.138 4.340 0.003 0.000 0.208 189 L C 2.339 179.212 176.870 0.005 0.000 1.077 189 L CA 0.413 55.253 54.840 0.001 0.000 0.747 189 L CB -0.452 41.608 42.059 0.002 0.000 0.896 189 L HN 0.273 nan 8.230 nan 0.000 0.432 190 L N -0.148 121.087 121.223 0.021 0.000 1.971 190 L HA -0.254 4.088 4.340 0.003 0.000 0.215 190 L C 2.528 179.435 176.870 0.061 0.000 1.072 190 L CA 2.260 57.138 54.840 0.062 0.000 0.758 190 L CB -0.975 41.159 42.059 0.125 0.000 0.889 190 L HN 0.169 nan 8.230 nan 0.000 0.433 191 T N -0.650 113.943 114.554 0.064 0.000 2.684 191 T HA -0.227 4.125 4.350 0.003 0.000 0.267 191 T C 1.726 176.398 174.700 -0.048 0.000 1.036 191 T CA 1.851 63.999 62.100 0.081 0.000 1.148 191 T CB -0.222 68.701 68.868 0.091 0.000 0.863 191 T HN 0.442 nan 8.240 nan 0.000 0.436 192 E N -0.052 120.112 120.200 -0.061 0.000 2.077 192 E HA -0.118 4.234 4.350 0.003 0.000 0.193 192 E C 2.529 179.050 176.600 -0.131 0.000 0.989 192 E CA 1.242 57.557 56.400 -0.142 0.000 0.800 192 E CB -0.283 29.436 29.700 0.031 0.000 0.746 192 E HN 0.454 nan 8.360 nan 0.000 0.452 193 C N 0.804 120.081 119.300 -0.038 0.000 2.413 193 C HA -0.082 4.380 4.460 0.003 0.000 0.276 193 C C 1.627 176.627 174.990 0.016 0.000 1.248 193 C CA 0.212 59.226 59.018 -0.007 0.000 1.742 193 C CB -0.903 26.841 27.740 0.007 0.000 2.017 193 C HN 0.294 nan 8.230 nan 0.000 0.481 197 R N 1.881 122.427 120.500 0.077 0.000 2.075 197 R HA 0.107 4.448 4.340 0.003 0.000 0.232 197 R C 1.950 178.315 176.300 0.107 0.000 1.126 197 R CA 1.908 58.058 56.100 0.084 0.000 0.963 197 R CB -0.421 29.929 30.300 0.083 0.000 0.858 197 R HN 0.265 nan 8.270 nan 0.000 0.435 198 A N 0.434 123.361 122.820 0.178 0.000 1.940 198 A HA -0.145 4.176 4.320 0.003 0.000 0.219 198 A C 1.948 179.628 177.584 0.160 0.000 1.176 198 A CA 1.417 53.606 52.037 0.253 0.000 0.631 198 A CB -0.611 18.715 19.000 0.544 0.000 0.814 198 A HN 0.317 nan 8.150 nan 0.000 0.446 199 L N -0.190 121.075 121.223 0.070 0.000 2.083 199 L HA -0.207 4.134 4.340 0.003 0.000 0.209 199 L C 2.676 179.557 176.870 0.017 0.000 1.083 199 L CA 2.028 56.818 54.840 -0.083 0.000 0.752 199 L CB -0.692 41.278 42.059 -0.149 0.000 0.899 199 L HN 0.506 nan 8.230 nan 0.000 0.433 200 Q N -1.301 118.526 119.800 0.046 0.000 2.172 200 Q HA -0.079 4.262 4.340 0.003 0.000 0.200 200 Q C 2.074 178.105 176.000 0.052 0.000 0.964 200 Q CA 1.018 56.852 55.803 0.052 0.000 0.855 200 Q CB -0.008 28.759 28.738 0.047 0.000 0.918 200 Q HN 0.491 nan 8.270 nan 0.000 0.444 201 L N -0.492 120.762 121.223 0.051 0.000 2.354 201 L HA 0.052 4.394 4.340 0.003 0.000 0.212 201 L C 2.158 179.053 176.870 0.041 0.000 1.091 201 L CA 0.079 54.941 54.840 0.037 0.000 0.828 201 L CB -0.074 41.997 42.059 0.021 0.000 0.973 201 L HN 0.139 nan 8.230 nan 0.000 0.461 202 I N -0.158 120.447 120.570 0.058 0.000 2.567 202 I HA -0.211 3.961 4.170 0.003 0.000 0.257 202 I C 1.994 178.165 176.117 0.090 0.000 1.184 202 I CA 0.876 62.216 61.300 0.066 0.000 1.451 202 I CB 0.289 38.327 38.000 0.064 0.000 1.089 202 I HN -0.031 nan 8.210 nan 0.000 0.441 203 V N 2.165 122.139 119.914 0.099 0.000 3.129 203 V HA -0.011 4.110 4.120 0.003 0.000 0.259 203 V C 1.183 177.307 176.094 0.050 0.000 1.116 203 V CA 0.502 62.855 62.300 0.088 0.000 1.127 203 V CB -0.662 31.221 31.823 0.099 0.000 0.742 203 V HN 0.332 nan 8.190 nan 0.000 0.474 204 I N -0.712 119.882 120.570 0.040 0.000 2.529 204 I HA 0.432 4.603 4.170 0.003 0.000 0.284 204 I C 0.672 176.800 176.117 0.019 0.000 1.082 204 I CA -0.311 61.005 61.300 0.026 0.000 1.406 204 I CB -0.208 37.805 38.000 0.021 0.000 1.405 204 I HN 0.317 nan 8.210 nan 0.000 0.548 205 H N 3.674 122.753 119.070 0.015 0.000 3.070 205 H HA 0.403 4.961 4.556 0.003 0.000 0.313 205 H C 1.495 176.827 175.328 0.007 0.000 0.997 205 H CA -0.024 56.031 56.048 0.011 0.000 1.438 205 H CB 0.226 29.992 29.762 0.008 0.000 1.455 205 H HN 1.496 nan 8.280 nan 0.000 0.575 206 G N -0.611 108.193 108.800 0.006 0.000 2.189 206 G HA2 0.040 4.001 3.960 0.003 0.000 0.267 206 G HA3 0.040 4.001 3.960 0.003 0.000 0.267 206 G C 0.835 175.736 174.900 0.001 0.000 0.975 206 G CA 0.590 45.692 45.100 0.003 0.000 0.644 206 G HN 2.095 nan 8.290 nan 0.000 0.537 207 F N 2.573 122.524 119.950 0.002 0.000 2.506 207 F HA 0.649 5.178 4.527 0.003 0.000 0.369 207 F C 1.125 176.922 175.800 -0.006 0.000 1.114 207 F CA 0.017 58.014 58.000 -0.004 0.000 1.121 207 F CB -0.388 38.610 39.000 -0.003 0.000 1.104 207 F HN 1.085 nan 8.300 nan 0.000 0.564 208 S N 3.619 119.313 115.700 -0.010 0.000 2.579 208 S HA 0.343 4.815 4.470 0.003 0.000 0.275 208 S C 1.298 175.887 174.600 -0.018 0.000 1.345 208 S CA -0.254 57.940 58.200 -0.009 0.000 1.031 208 S CB 0.831 64.027 63.200 -0.007 0.000 0.892 208 S HN 0.625 nan 8.310 nan 0.000 0.529 209 I N 1.303 121.871 120.570 -0.004 0.000 2.185 209 I HA -0.195 3.977 4.170 0.003 0.000 0.246 209 I C 2.444 178.541 176.117 -0.033 0.000 1.088 209 I CA 1.735 63.044 61.300 0.014 0.000 1.347 209 I CB -1.623 36.407 38.000 0.050 0.000 1.041 209 I HN 0.847 nan 8.210 nan 0.000 0.415 210 K N 0.756 121.143 120.400 -0.022 0.000 2.074 210 K HA -0.259 4.063 4.320 0.003 0.000 0.209 210 K C 2.277 178.827 176.600 -0.083 0.000 1.048 210 K CA 1.956 58.220 56.287 -0.037 0.000 0.926 210 K CB -0.069 32.426 32.500 -0.008 0.000 0.713 210 K HN 0.157 nan 8.250 nan 0.000 0.444 211 R N 0.315 120.772 120.500 -0.072 0.000 2.075 211 R HA -0.073 4.268 4.340 0.003 0.000 0.232 211 R C 1.758 177.985 176.300 -0.123 0.000 1.126 211 R CA 1.726 57.780 56.100 -0.076 0.000 0.963 211 R CB -0.751 29.522 30.300 -0.046 0.000 0.858 211 R HN 0.037 nan 8.270 nan 0.000 0.435 212 V N 1.354 121.172 119.914 -0.159 0.000 2.343 212 V HA -0.201 3.921 4.120 0.003 0.000 0.247 212 V C 2.523 178.365 176.094 -0.419 0.000 1.051 212 V CA 1.992 64.158 62.300 -0.222 0.000 1.036 212 V CB -1.160 30.556 31.823 -0.179 0.000 0.654 212 V HN 0.589 nan 8.190 nan 0.000 0.451 213 A N -0.078 122.356 122.820 -0.644 0.000 1.877 213 A HA -0.160 4.162 4.320 0.003 0.000 0.216 213 A C 2.386 179.825 177.584 -0.241 0.000 1.186 213 A CA 2.139 53.722 52.037 -0.757 0.000 0.620 213 A CB -0.733 17.917 19.000 -0.582 0.000 0.822 213 A HN 0.347 nan 8.150 nan 0.000 0.443 214 V N 0.201 120.006 119.914 -0.181 0.000 2.407 214 V HA -0.205 3.917 4.120 0.003 0.000 0.248 214 V C 2.649 178.667 176.094 -0.128 0.000 1.055 214 V CA 2.257 64.475 62.300 -0.138 0.000 1.049 214 V CB -0.796 30.968 31.823 -0.098 0.000 0.662 214 V HN 0.560 nan 8.190 nan 0.000 0.455 215 S N -1.203 114.430 115.700 -0.111 0.000 2.447 215 S HA -0.149 4.322 4.470 0.003 0.000 0.233 215 S C 1.669 176.237 174.600 -0.053 0.000 1.006 215 S CA 1.412 59.569 58.200 -0.072 0.000 0.957 215 S CB -0.367 62.800 63.200 -0.055 0.000 0.773 215 S HN 0.669 nan 8.310 nan 0.000 0.507 216 C N 0.752 120.016 119.300 -0.059 0.000 2.791 216 C HA 0.528 4.990 4.460 0.003 0.000 0.270 216 C C 1.934 176.842 174.990 -0.136 0.000 1.257 216 C CA -0.143 58.874 59.018 -0.003 0.000 1.699 216 C CB -0.946 26.884 27.740 0.149 0.000 1.904 216 C HN 0.715 nan 8.230 nan 0.000 0.603 217 G N -0.485 108.195 108.800 -0.199 0.000 2.144 217 G HA2 -0.213 3.748 3.960 0.003 0.000 0.218 217 G HA3 -0.213 3.748 3.960 0.003 0.000 0.218 217 G C -0.301 174.321 174.900 -0.463 0.000 0.988 217 G CA -0.407 44.500 45.100 -0.322 0.000 0.659 217 G HN 0.496 nan 8.290 nan 0.000 0.522 218 Y N -0.117 120.103 120.300 -0.133 0.000 2.308 218 Y HA 0.597 5.149 4.550 0.002 0.000 0.329 218 Y C 1.488 177.286 175.900 -0.169 0.000 1.111 218 Y CA -0.104 57.978 58.100 -0.030 0.000 1.179 218 Y CB 1.095 39.639 38.460 0.141 0.000 1.201 218 Y HN 0.232 nan 8.280 nan 0.000 0.483 219 H N -0.537 118.657 119.070 0.206 0.000 2.592 219 H HA 0.148 4.706 4.556 0.003 0.000 0.265 219 H C 0.256 175.666 175.328 0.136 0.000 0.955 219 H CA 0.376 56.491 56.048 0.111 0.000 1.175 219 H CB 0.742 30.535 29.762 0.052 0.000 1.433 219 H HN 0.372 nan 8.280 nan 0.000 0.537 220 S N 0.330 116.222 115.700 0.321 0.000 2.707 220 S HA 0.224 4.696 4.470 0.003 0.000 0.312 220 S C 1.042 175.816 174.600 0.290 0.000 1.116 220 S CA -0.667 57.695 58.200 0.270 0.000 1.078 220 S CB 0.723 64.077 63.200 0.257 0.000 0.997 220 S HN 0.053 nan 8.310 nan 0.000 0.477 221 V N 5.003 125.040 119.914 0.205 0.000 2.407 221 V HA -0.099 4.022 4.120 0.003 0.000 0.248 221 V C 2.543 178.763 176.094 0.211 0.000 1.055 221 V CA 2.202 64.630 62.300 0.212 0.000 1.049 221 V CB -1.101 30.805 31.823 0.139 0.000 0.662 221 V HN 0.844 nan 8.190 nan 0.000 0.455 222 S N -0.794 115.009 115.700 0.170 0.000 2.359 222 S HA -0.266 4.205 4.470 0.003 0.000 0.224 222 S C 1.890 176.597 174.600 0.179 0.000 1.035 222 S CA 2.231 60.516 58.200 0.143 0.000 1.018 222 S CB -0.506 62.767 63.200 0.122 0.000 0.876 222 S HN 0.712 nan 8.310 nan 0.000 0.448 223 Y N 1.523 121.892 120.300 0.115 0.000 2.145 223 Y HA -0.183 4.369 4.550 0.003 0.000 0.286 223 Y C 2.074 178.033 175.900 0.099 0.000 1.145 223 Y CA 1.609 59.794 58.100 0.141 0.000 1.148 223 Y CB -0.731 37.823 38.460 0.158 0.000 0.981 223 Y HN 0.255 nan 8.280 nan 0.000 0.507 224 F N 0.601 120.421 119.950 -0.216 0.000 2.091 224 F HA -0.289 4.239 4.527 0.002 0.000 0.299 224 F C 2.046 177.660 175.800 -0.309 0.000 1.103 224 F CA 2.079 59.742 58.000 -0.562 0.000 1.228 224 F CB -0.864 37.886 39.000 -0.415 0.000 0.984 224 F HN 0.101 nan 8.300 nan 0.000 0.477 225 I N -0.550 119.830 120.570 -0.317 0.000 2.151 225 I HA -0.363 3.808 4.170 0.003 0.000 0.243 225 I C 2.435 178.412 176.117 -0.233 0.000 1.080 225 I CA 2.056 63.153 61.300 -0.339 0.000 1.339 225 I CB -0.879 37.065 38.000 -0.092 0.000 1.039 225 I HN 0.366 nan 8.210 nan 0.000 0.409 226 Y N 1.271 121.417 120.300 -0.257 0.000 2.165 226 Y HA -0.235 4.317 4.550 0.004 0.000 0.286 226 Y C 2.330 178.070 175.900 -0.266 0.000 1.155 226 Y CA 1.766 59.740 58.100 -0.209 0.000 1.164 226 Y CB -0.494 37.868 38.460 -0.163 0.000 0.978 226 Y HN -0.108 nan 8.280 nan 0.000 0.513 227 V N 0.091 119.584 119.914 -0.701 0.000 2.591 227 V HA -0.196 3.925 4.120 0.003 0.000 0.249 227 V C 2.134 177.945 176.094 -0.472 0.000 1.053 227 V CA 1.749 63.606 62.300 -0.738 0.000 1.068 227 V CB -0.928 30.519 31.823 -0.627 0.000 0.689 227 V HN 0.536 nan 8.190 nan 0.000 0.462 228 F N 1.268 120.847 119.950 -0.618 0.000 2.113 228 F HA -0.165 4.364 4.527 0.004 0.000 0.297 228 F C 2.660 178.325 175.800 -0.224 0.000 1.103 228 F CA 2.080 59.825 58.000 -0.425 0.000 1.248 228 F CB -0.121 38.480 39.000 -0.663 0.000 0.999 228 F HN -0.070 nan 8.300 nan 0.000 0.475 229 R N 0.414 120.928 120.500 0.024 0.000 2.105 229 R HA -0.207 4.134 4.340 0.003 0.000 0.239 229 R C 1.979 178.192 176.300 -0.145 0.000 1.135 229 R CA 1.953 58.053 56.100 -0.001 0.000 0.967 229 R CB -0.414 29.881 30.300 -0.008 0.000 0.861 229 R HN 0.255 nan 8.270 nan 0.000 0.442 230 N N -0.383 118.137 118.700 -0.299 0.000 2.120 230 N HA -0.198 4.543 4.740 0.003 0.000 0.188 230 N C 1.368 176.704 175.510 -0.290 0.000 1.024 230 N CA 1.292 54.153 53.050 -0.314 0.000 0.852 230 N CB -0.430 37.779 38.487 -0.463 0.000 1.003 230 N HN 0.302 nan 8.380 nan 0.000 0.424 231 Y N -0.832 119.169 120.300 -0.498 0.000 2.314 231 Y HA -0.101 4.449 4.550 0.001 0.000 0.293 231 Y C 1.115 176.559 175.900 -0.758 0.000 1.129 231 Y CA 1.453 59.145 58.100 -0.679 0.000 1.201 231 Y CB 0.070 37.971 38.460 -0.933 0.000 0.999 231 Y HN 0.134 nan 8.280 nan 0.000 0.541 232 Y N -1.129 119.005 120.300 -0.277 0.000 2.430 232 Y HA 0.389 4.940 4.550 0.001 0.000 0.254 232 Y C 1.108 176.929 175.900 -0.131 0.000 1.088 232 Y CA -0.039 57.897 58.100 -0.274 0.000 1.267 232 Y CB 0.918 39.039 38.460 -0.566 0.000 1.204 232 Y HN 0.042 nan 8.280 nan 0.000 0.515 236 P HA -0.079 nan 4.420 nan 0.000 0.216 236 P C 1.612 178.779 177.300 -0.223 0.000 1.150 236 P CA 1.526 64.141 63.100 -0.807 0.000 0.843 236 P CB -0.193 31.078 31.700 -0.715 0.000 0.787 237 T N -0.622 113.867 114.554 -0.108 0.000 2.777 237 T HA -0.141 4.211 4.350 0.003 0.000 0.266 237 T C 1.618 176.326 174.700 0.014 0.000 1.040 237 T CA 1.313 63.397 62.100 -0.027 0.000 1.141 237 T CB -0.606 68.252 68.868 -0.015 0.000 0.868 237 T HN 0.320 nan 8.240 nan 0.000 0.444 238 E N 0.057 120.280 120.200 0.038 0.000 2.023 238 E HA -0.180 4.171 4.350 0.003 0.000 0.196 238 E C 1.935 178.583 176.600 0.080 0.000 1.003 238 E CA 1.386 57.822 56.400 0.060 0.000 0.809 238 E CB -0.330 29.421 29.700 0.085 0.000 0.755 238 E HN 0.542 nan 8.360 nan 0.000 0.449 239 Y N 1.655 121.978 120.300 0.037 0.000 2.151 239 Y HA -0.323 4.227 4.550 0.001 0.000 0.284 239 Y C 2.478 178.382 175.900 0.007 0.000 1.166 239 Y CA 2.045 60.177 58.100 0.053 0.000 1.163 239 Y CB -0.006 38.551 38.460 0.162 0.000 0.974 239 Y HN 0.042 nan 8.280 nan 0.000 0.511 240 Q N -0.190 119.706 119.800 0.160 0.000 2.226 240 Q HA -0.218 4.123 4.340 0.003 0.000 0.204 240 Q C 1.678 177.676 176.000 -0.003 0.000 0.975 240 Q CA 1.777 57.632 55.803 0.086 0.000 0.866 240 Q CB -0.003 28.768 28.738 0.055 0.000 0.915 240 Q HN 0.653 nan 8.270 nan 0.000 0.440 241 E N -0.907 119.279 120.200 -0.023 0.000 2.318 241 E HA -0.045 4.306 4.350 0.003 0.000 0.193 241 E C 1.947 178.503 176.600 -0.073 0.000 0.998 241 E CA -0.040 56.338 56.400 -0.037 0.000 0.859 241 E CB 0.347 30.036 29.700 -0.019 0.000 0.812 241 E HN 0.186 nan 8.360 nan 0.000 0.492 242 R N 1.111 121.532 120.500 -0.130 0.000 2.057 242 R HA 0.014 4.355 4.340 0.003 0.000 0.229 242 R C 1.830 178.027 176.300 -0.171 0.000 1.136 242 R CA 0.949 56.950 56.100 -0.165 0.000 0.952 242 R CB -1.292 28.862 30.300 -0.243 0.000 0.848 242 R HN 0.114 nan 8.270 nan 0.000 0.430 243 S N 0.000 115.556 115.700 -0.239 0.000 2.498 243 S HA 0.000 4.472 4.470 0.003 0.000 0.327 243 S CA 0.000 58.099 58.200 -0.168 0.000 1.107 243 S CB 0.000 63.113 63.200 -0.145 0.000 0.593 243 S HN 0.000 nan 8.310 nan 0.000 0.517