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 1naf_1_A DATA FIRST_RESID 171 DATA SEQUENCE DEEKSKXLAR LLKSSHPEDL RAANKLIKEX VQEDQKRXEK ISKRVNAIEE DATA SEQUENCE VNNNVKLLTE XVXSHSQGXX XXXSSEDLXK ELYQRCERXR PTLFRLASDT DATA SEQUENCE EDNDEALAEI LQANDNLTQV INLYKQLVR 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 171 D HA 0.000 nan 4.640 nan 0.000 0.175 171 D C 0.000 176.298 176.300 -0.003 0.000 2.045 171 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 171 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 172 E N 1.177 121.375 120.200 -0.002 0.000 2.340 172 E HA 0.031 4.382 4.350 0.002 0.000 0.198 172 E C 1.597 178.196 176.600 -0.002 0.000 0.961 172 E CA 0.991 57.390 56.400 -0.002 0.000 0.905 172 E CB 0.402 30.101 29.700 -0.002 0.000 0.884 172 E HN 0.004 nan 8.360 nan 0.000 0.491 173 E N 0.625 120.824 120.200 -0.002 0.000 2.051 173 E HA -0.114 4.237 4.350 0.002 0.000 0.189 173 E C 1.790 178.389 176.600 -0.001 0.000 0.979 173 E CA 0.891 57.290 56.400 -0.001 0.000 0.803 173 E CB -0.135 29.564 29.700 -0.002 0.000 0.761 173 E HN 0.182 nan 8.360 nan 0.000 0.451 174 K N 0.791 121.190 120.400 -0.002 0.000 2.209 174 K HA -0.099 4.222 4.320 0.002 0.000 0.204 174 K C 2.271 178.870 176.600 -0.002 0.000 1.048 174 K CA 1.262 57.548 56.287 -0.002 0.000 0.940 174 K CB -0.051 32.447 32.500 -0.003 0.000 0.729 174 K HN -0.054 nan 8.250 nan 0.000 0.451 175 S N 0.189 115.888 115.700 -0.002 0.000 2.335 175 S HA -0.043 4.428 4.470 0.002 0.000 0.217 175 S C 0.502 175.102 174.600 -0.001 0.000 1.032 175 S CA 0.652 58.851 58.200 -0.001 0.000 0.985 175 S CB -0.063 63.136 63.200 -0.001 0.000 0.896 175 S HN 0.243 nan 8.310 nan 0.000 0.445 179 A N 0.531 123.352 122.820 0.002 0.000 2.194 179 A HA -0.123 4.199 4.320 0.002 0.000 0.220 179 A C 2.067 179.654 177.584 0.005 0.000 1.162 179 A CA 1.690 53.729 52.037 0.003 0.000 0.674 179 A CB -0.534 18.467 19.000 0.003 0.000 0.789 179 A HN 0.427 nan 8.150 nan 0.000 0.470 180 R N -0.695 119.808 120.500 0.005 0.000 2.052 180 R HA 0.099 4.440 4.340 0.002 0.000 0.224 180 R C 2.082 178.387 176.300 0.009 0.000 1.149 180 R CA 1.082 57.186 56.100 0.006 0.000 0.962 180 R CB -0.989 29.314 30.300 0.005 0.000 0.856 180 R HN 0.558 nan 8.270 nan 0.000 0.433 181 L N 1.239 122.467 121.223 0.008 0.000 2.129 181 L HA -0.216 4.125 4.340 0.002 0.000 0.212 181 L C 2.498 179.376 176.870 0.013 0.000 1.087 181 L CA 1.101 55.947 54.840 0.009 0.000 0.757 181 L CB -0.479 41.583 42.059 0.004 0.000 0.896 181 L HN 0.163 nan 8.230 nan 0.000 0.434 182 L N -0.298 120.932 121.223 0.010 0.000 1.961 182 L HA -0.180 4.161 4.340 0.002 0.000 0.209 182 L C 1.532 178.416 176.870 0.024 0.000 1.075 182 L CA 1.165 56.013 54.840 0.013 0.000 0.749 182 L CB -0.330 41.733 42.059 0.008 0.000 0.890 182 L HN 0.104 nan 8.230 nan 0.000 0.433 183 K N 1.088 121.500 120.400 0.020 0.000 2.110 183 K HA 0.078 4.399 4.320 0.002 0.000 0.260 183 K C -0.684 175.931 176.600 0.025 0.000 1.126 183 K CA 0.059 56.360 56.287 0.022 0.000 1.005 183 K CB -0.019 32.490 32.500 0.015 0.000 1.336 183 K HN 0.412 nan 8.250 nan 0.000 0.369 184 S N 0.179 115.903 115.700 0.039 0.000 2.683 184 S HA 0.186 4.657 4.470 0.002 0.000 0.264 184 S C -0.359 174.282 174.600 0.068 0.000 1.066 184 S CA -1.175 57.049 58.200 0.039 0.000 0.846 184 S CB 0.431 63.651 63.200 0.032 0.000 1.114 184 S HN 0.262 nan 8.310 nan 0.000 0.476 185 S N -0.003 115.728 115.700 0.051 0.000 2.775 185 S HA 0.157 4.628 4.470 0.002 0.000 0.250 185 S C 0.954 175.675 174.600 0.202 0.000 1.391 185 S CA 0.293 58.526 58.200 0.056 0.000 0.972 185 S CB -0.445 62.766 63.200 0.018 0.000 0.963 185 S HN 0.739 nan 8.310 nan 0.000 0.570 186 H N 0.551 119.620 119.070 -0.001 0.000 2.460 186 H HA 0.085 4.643 4.556 0.002 0.000 0.297 186 H C -0.906 174.422 175.328 -0.001 0.000 1.023 186 H CA -0.233 55.814 56.048 -0.001 0.000 1.321 186 H CB -1.023 28.739 29.762 -0.001 0.000 1.455 186 H HN 0.379 nan 8.280 nan 0.000 0.539 187 P HA -0.293 nan 4.420 nan 0.000 0.220 187 P C 0.867 178.191 177.300 0.040 0.000 0.849 187 P CA 2.165 65.304 63.100 0.065 0.000 1.048 187 P CB 0.119 31.846 31.700 0.045 0.000 0.727 188 E N -1.655 118.563 120.200 0.031 0.000 2.057 188 E HA -0.068 4.283 4.350 0.002 0.000 0.191 188 E C 1.714 178.320 176.600 0.010 0.000 0.959 188 E CA 0.760 57.169 56.400 0.016 0.000 0.828 188 E CB -0.769 28.939 29.700 0.013 0.000 0.800 188 E HN 0.250 nan 8.360 nan 0.000 0.460 189 D N 1.818 122.230 120.400 0.020 0.000 3.348 189 D HA -0.307 4.334 4.640 0.002 0.000 0.303 189 D C 1.793 178.090 176.300 -0.005 0.000 1.138 189 D CA 1.869 55.879 54.000 0.017 0.000 1.017 189 D CB -0.634 40.191 40.800 0.043 0.000 1.037 189 D HN 0.039 nan 8.370 nan 0.000 0.525 190 L N -0.097 121.108 121.223 -0.029 0.000 1.976 190 L HA -0.181 4.161 4.340 0.002 0.000 0.209 190 L C 2.741 179.577 176.870 -0.057 0.000 1.071 190 L CA 1.578 56.374 54.840 -0.075 0.000 0.746 190 L CB -0.363 41.582 42.059 -0.191 0.000 0.890 190 L HN 0.104 nan 8.230 nan 0.000 0.432 191 R N -0.298 120.172 120.500 -0.050 0.000 2.136 191 R HA -0.272 4.070 4.340 0.002 0.000 0.242 191 R C 2.261 178.547 176.300 -0.023 0.000 1.131 191 R CA 1.869 57.948 56.100 -0.034 0.000 0.937 191 R CB -0.782 29.506 30.300 -0.022 0.000 0.863 191 R HN 0.443 nan 8.270 nan 0.000 0.435 192 A N 1.168 123.979 122.820 -0.016 0.000 1.841 192 A HA -0.151 4.171 4.320 0.002 0.000 0.216 192 A C 2.462 180.039 177.584 -0.012 0.000 1.199 192 A CA 1.897 53.928 52.037 -0.011 0.000 0.621 192 A CB -1.151 17.846 19.000 -0.005 0.000 0.835 192 A HN 0.455 nan 8.150 nan 0.000 0.445 193 A N 0.128 122.940 122.820 -0.013 0.000 1.929 193 A HA -0.344 3.977 4.320 0.002 0.000 0.221 193 A C 1.984 179.558 177.584 -0.016 0.000 1.211 193 A CA 2.418 54.448 52.037 -0.012 0.000 0.657 193 A CB -0.933 18.059 19.000 -0.013 0.000 0.827 193 A HN 0.628 nan 8.150 nan 0.000 0.462 194 N N -0.548 118.139 118.700 -0.022 0.000 2.062 194 N HA -0.150 4.591 4.740 0.002 0.000 0.191 194 N C 1.751 177.251 175.510 -0.017 0.000 1.042 194 N CA 1.601 54.637 53.050 -0.022 0.000 0.845 194 N CB -0.535 37.934 38.487 -0.030 0.000 1.024 194 N HN 0.673 nan 8.380 nan 0.000 0.424 195 K N 0.706 121.097 120.400 -0.016 0.000 2.107 195 K HA -0.186 4.136 4.320 0.002 0.000 0.211 195 K C 1.929 178.524 176.600 -0.010 0.000 1.049 195 K CA 1.197 57.477 56.287 -0.012 0.000 0.927 195 K CB -0.223 32.270 32.500 -0.011 0.000 0.714 195 K HN 0.060 nan 8.250 nan 0.000 0.452 196 L N 0.972 122.189 121.223 -0.009 0.000 2.156 196 L HA -0.089 4.252 4.340 0.002 0.000 0.208 196 L C 1.884 178.750 176.870 -0.007 0.000 1.095 196 L CA 1.293 56.129 54.840 -0.007 0.000 0.770 196 L CB -0.233 41.822 42.059 -0.006 0.000 0.914 196 L HN 0.195 nan 8.230 nan 0.000 0.439 197 I N -0.041 120.524 120.570 -0.009 0.000 2.233 197 I HA -0.240 3.931 4.170 0.002 0.000 0.243 197 I C 2.452 178.564 176.117 -0.008 0.000 1.093 197 I CA 1.280 62.575 61.300 -0.008 0.000 1.380 197 I CB -1.050 36.944 38.000 -0.010 0.000 1.067 197 I HN 0.416 nan 8.210 nan 0.000 0.413 198 K N 1.220 121.614 120.400 -0.009 0.000 2.032 198 K HA -0.175 4.146 4.320 0.002 0.000 0.209 198 K C 0.941 177.537 176.600 -0.007 0.000 1.048 198 K CA 1.058 57.340 56.287 -0.009 0.000 0.927 198 K CB 0.006 32.500 32.500 -0.009 0.000 0.712 198 K HN 0.314 nan 8.250 nan 0.000 0.441 202 Q N 0.714 120.511 119.800 -0.005 0.000 2.152 202 Q HA -0.270 4.071 4.340 0.002 0.000 0.206 202 Q C 1.847 177.844 176.000 -0.005 0.000 0.985 202 Q CA 2.359 58.159 55.803 -0.005 0.000 0.863 202 Q CB -0.002 28.733 28.738 -0.005 0.000 0.904 202 Q HN 0.722 nan 8.270 nan 0.000 0.422 203 E N 0.960 121.157 120.200 -0.005 0.000 2.006 203 E HA -0.177 4.175 4.350 0.002 0.000 0.192 203 E C 1.605 178.202 176.600 -0.005 0.000 0.993 203 E CA 1.300 57.696 56.400 -0.005 0.000 0.808 203 E CB -0.046 29.651 29.700 -0.005 0.000 0.764 203 E HN 0.298 nan 8.360 nan 0.000 0.449 204 D N 0.287 120.684 120.400 -0.005 0.000 2.239 204 D HA -0.223 4.418 4.640 0.002 0.000 0.202 204 D C 1.824 178.121 176.300 -0.005 0.000 0.993 204 D CA 1.128 55.125 54.000 -0.005 0.000 0.874 204 D CB -0.106 40.691 40.800 -0.005 0.000 0.922 204 D HN 0.038 nan 8.370 nan 0.000 0.464 205 Q N 1.224 121.021 119.800 -0.005 0.000 1.993 205 Q HA -0.137 4.205 4.340 0.002 0.000 0.202 205 Q C 1.623 177.620 176.000 -0.005 0.000 0.984 205 Q CA 1.776 57.576 55.803 -0.005 0.000 0.837 205 Q CB -0.088 28.647 28.738 -0.005 0.000 0.902 205 Q HN 0.204 nan 8.270 nan 0.000 0.423 206 K N 0.326 120.722 120.400 -0.005 0.000 2.057 206 K HA -0.100 4.221 4.320 0.002 0.000 0.206 206 K C 1.505 178.101 176.600 -0.006 0.000 1.050 206 K CA 0.550 56.834 56.287 -0.005 0.000 0.935 206 K CB -0.267 32.230 32.500 -0.005 0.000 0.715 206 K HN 0.156 nan 8.250 nan 0.000 0.439 210 K N 1.387 121.783 120.400 -0.008 0.000 1.965 210 K HA -0.054 4.267 4.320 0.002 0.000 0.214 210 K C 2.010 178.604 176.600 -0.010 0.000 1.046 210 K CA 1.600 57.881 56.287 -0.009 0.000 0.944 210 K CB -0.030 32.464 32.500 -0.011 0.000 0.726 210 K HN -0.022 nan 8.250 nan 0.000 0.441 211 I N 1.243 121.807 120.570 -0.010 0.000 2.143 211 I HA -0.360 3.811 4.170 0.002 0.000 0.245 211 I C 2.538 178.650 176.117 -0.009 0.000 1.068 211 I CA 1.509 62.803 61.300 -0.010 0.000 1.326 211 I CB -1.696 36.299 38.000 -0.009 0.000 1.028 211 I HN 0.261 nan 8.210 nan 0.000 0.412 212 S N 0.383 116.079 115.700 -0.008 0.000 2.365 212 S HA -0.234 4.237 4.470 0.002 0.000 0.225 212 S C 2.081 176.676 174.600 -0.007 0.000 1.039 212 S CA 1.600 59.796 58.200 -0.007 0.000 1.033 212 S CB -0.077 63.120 63.200 -0.006 0.000 0.887 212 S HN 0.401 nan 8.310 nan 0.000 0.447 213 K N 0.420 120.815 120.400 -0.008 0.000 2.002 213 K HA -0.114 4.208 4.320 0.002 0.000 0.209 213 K C 2.555 179.149 176.600 -0.009 0.000 1.048 213 K CA 1.403 57.685 56.287 -0.008 0.000 0.930 213 K CB -0.343 32.153 32.500 -0.007 0.000 0.714 213 K HN 0.388 nan 8.250 nan 0.000 0.438 214 R N 1.089 121.582 120.500 -0.011 0.000 2.096 214 R HA -0.160 4.181 4.340 0.002 0.000 0.240 214 R C 2.134 178.427 176.300 -0.012 0.000 1.139 214 R CA 1.739 57.831 56.100 -0.014 0.000 0.952 214 R CB -0.362 29.928 30.300 -0.017 0.000 0.854 214 R HN -0.024 nan 8.270 nan 0.000 0.436 215 V N 2.060 121.968 119.914 -0.010 0.000 2.255 215 V HA -0.291 3.830 4.120 0.002 0.000 0.247 215 V C 2.032 178.121 176.094 -0.008 0.000 1.051 215 V CA 2.175 64.469 62.300 -0.009 0.000 1.018 215 V CB -0.803 31.015 31.823 -0.008 0.000 0.641 215 V HN 0.448 nan 8.190 nan 0.000 0.445 216 N N 0.668 119.364 118.700 -0.007 0.000 2.104 216 N HA -0.163 4.578 4.740 0.002 0.000 0.190 216 N C 1.948 177.454 175.510 -0.008 0.000 1.024 216 N CA 1.821 54.867 53.050 -0.007 0.000 0.853 216 N CB -0.624 37.860 38.487 -0.006 0.000 1.008 216 N HN 0.512 nan 8.380 nan 0.000 0.424 217 A N 2.307 125.121 122.820 -0.009 0.000 1.859 217 A HA -0.156 4.165 4.320 0.002 0.000 0.217 217 A C 2.184 179.762 177.584 -0.010 0.000 1.198 217 A CA 1.360 53.392 52.037 -0.010 0.000 0.629 217 A CB -0.683 18.312 19.000 -0.010 0.000 0.830 217 A HN 0.154 nan 8.150 nan 0.000 0.446 218 I N -0.247 120.316 120.570 -0.010 0.000 2.208 218 I HA -0.198 3.973 4.170 0.002 0.000 0.245 218 I C 2.486 178.598 176.117 -0.008 0.000 1.097 218 I CA 1.467 62.761 61.300 -0.010 0.000 1.363 218 I CB -1.615 36.379 38.000 -0.010 0.000 1.051 218 I HN 0.391 nan 8.210 nan 0.000 0.413 219 E N 1.281 121.477 120.200 -0.007 0.000 2.038 219 E HA -0.234 4.117 4.350 0.002 0.000 0.195 219 E C 2.083 178.679 176.600 -0.006 0.000 1.000 219 E CA 1.422 57.818 56.400 -0.006 0.000 0.803 219 E CB -0.075 29.622 29.700 -0.005 0.000 0.750 219 E HN 0.540 nan 8.360 nan 0.000 0.448 220 E N -0.075 120.120 120.200 -0.008 0.000 2.160 220 E HA -0.157 4.194 4.350 0.002 0.000 0.195 220 E C 2.196 178.790 176.600 -0.011 0.000 0.991 220 E CA 1.077 57.471 56.400 -0.009 0.000 0.810 220 E CB 0.062 29.755 29.700 -0.012 0.000 0.742 220 E HN 0.072 nan 8.360 nan 0.000 0.466 221 V N 2.079 121.986 119.914 -0.012 0.000 2.283 221 V HA -0.233 3.889 4.120 0.002 0.000 0.243 221 V C 1.873 177.962 176.094 -0.008 0.000 1.039 221 V CA 1.612 63.904 62.300 -0.013 0.000 1.016 221 V CB -0.481 31.334 31.823 -0.013 0.000 0.650 221 V HN 0.281 nan 8.190 nan 0.000 0.449 222 N N 1.012 119.709 118.700 -0.005 0.000 2.094 222 N HA -0.197 4.544 4.740 0.002 0.000 0.191 222 N C 1.594 177.105 175.510 0.002 0.000 1.023 222 N CA 1.687 54.737 53.050 -0.001 0.000 0.857 222 N CB -0.638 37.849 38.487 -0.000 0.000 1.013 222 N HN 0.490 nan 8.380 nan 0.000 0.426 223 N N 1.547 120.247 118.700 -0.000 0.000 2.039 223 N HA -0.095 4.646 4.740 0.002 0.000 0.193 223 N C 1.425 176.937 175.510 0.003 0.000 1.044 223 N CA 0.998 54.049 53.050 0.002 0.000 0.847 223 N CB -0.833 37.654 38.487 0.001 0.000 1.030 223 N HN 0.274 nan 8.380 nan 0.000 0.422 224 N N 0.617 119.316 118.700 -0.002 0.000 2.094 224 N HA -0.119 4.622 4.740 0.002 0.000 0.191 224 N C 1.836 177.349 175.510 0.004 0.000 1.023 224 N CA 0.807 53.855 53.050 -0.004 0.000 0.857 224 N CB -0.588 37.888 38.487 -0.018 0.000 1.013 224 N HN 0.007 nan 8.380 nan 0.000 0.426 225 V N 1.190 121.106 119.914 0.004 0.000 2.214 225 V HA -0.301 3.820 4.120 0.002 0.000 0.245 225 V C 2.124 178.232 176.094 0.024 0.000 1.047 225 V CA 1.723 64.031 62.300 0.014 0.000 0.998 225 V CB -0.546 31.284 31.823 0.012 0.000 0.633 225 V HN 0.327 nan 8.190 nan 0.000 0.446 226 K N -0.506 119.905 120.400 0.019 0.000 2.052 226 K HA -0.280 4.041 4.320 0.002 0.000 0.215 226 K C 2.171 178.788 176.600 0.027 0.000 1.053 226 K CA 2.180 58.480 56.287 0.022 0.000 0.934 226 K CB -0.558 31.952 32.500 0.016 0.000 0.717 226 K HN 0.339 nan 8.250 nan 0.000 0.450 227 L N 0.937 122.174 121.223 0.024 0.000 1.970 227 L HA -0.219 4.122 4.340 0.002 0.000 0.212 227 L C 2.446 179.340 176.870 0.042 0.000 1.071 227 L CA 1.215 56.073 54.840 0.029 0.000 0.751 227 L CB -0.204 41.869 42.059 0.023 0.000 0.889 227 L HN 0.242 nan 8.230 nan 0.000 0.432 228 L N -0.999 120.251 121.223 0.045 0.000 2.265 228 L HA -0.220 4.121 4.340 0.002 0.000 0.215 228 L C 2.294 179.214 176.870 0.084 0.000 1.117 228 L CA 1.358 56.239 54.840 0.068 0.000 0.782 228 L CB -0.155 41.944 42.059 0.067 0.000 0.914 228 L HN 0.318 nan 8.230 nan 0.000 0.441 229 T N -0.567 114.026 114.554 0.066 0.000 2.701 229 T HA -0.106 4.245 4.350 0.002 0.000 0.263 229 T C 0.776 175.512 174.700 0.060 0.000 1.040 229 T CA 0.606 62.745 62.100 0.065 0.000 1.147 229 T CB -0.107 68.790 68.868 0.049 0.000 0.865 229 T HN 0.427 nan 8.240 nan 0.000 0.426 235 H N 2.407 121.479 119.070 0.004 0.000 2.553 235 H HA 0.272 4.829 4.556 0.002 0.000 0.265 235 H C 1.446 176.762 175.328 -0.020 0.000 0.964 235 H CA 1.347 57.391 56.048 -0.006 0.000 1.156 235 H CB 0.221 29.981 29.762 -0.003 0.000 1.411 235 H HN 0.448 nan 8.280 nan 0.000 0.558 236 S N -0.309 115.461 115.700 0.118 0.000 2.786 236 S HA 0.056 4.527 4.470 0.002 0.000 0.223 236 S C 0.937 175.546 174.600 0.013 0.000 0.956 236 S CA 0.174 58.416 58.200 0.071 0.000 0.961 236 S CB 0.203 63.429 63.200 0.044 0.000 0.784 236 S HN 0.408 nan 8.310 nan 0.000 0.519 237 Q N -0.702 119.080 119.800 -0.029 0.000 2.142 237 Q HA 0.396 4.738 4.340 0.002 0.000 0.216 237 Q C 0.652 176.592 176.000 -0.100 0.000 0.708 237 Q CA 0.423 56.196 55.803 -0.050 0.000 0.879 237 Q CB 1.049 29.770 28.738 -0.030 0.000 1.261 237 Q HN 0.520 nan 8.270 nan 0.000 0.452 245 S N 1.506 117.253 115.700 0.078 0.000 2.514 245 S HA 0.153 4.625 4.470 0.002 0.000 0.223 245 S C 1.393 176.056 174.600 0.105 0.000 1.046 245 S CA -0.007 58.248 58.200 0.091 0.000 0.914 245 S CB 0.036 63.303 63.200 0.111 0.000 0.807 245 S HN 0.760 nan 8.310 nan 0.000 0.497 246 E N 1.205 121.485 120.200 0.132 0.000 2.501 246 E HA -0.167 4.184 4.350 0.002 0.000 0.203 246 E C 0.992 177.627 176.600 0.059 0.000 1.072 246 E CA 0.705 57.163 56.400 0.096 0.000 0.885 246 E CB 0.127 29.921 29.700 0.155 0.000 0.813 246 E HN 0.356 nan 8.360 nan 0.000 0.556 247 D N -0.564 119.871 120.400 0.058 0.000 2.489 247 D HA -0.017 4.624 4.640 0.002 0.000 0.231 247 D C 0.485 176.808 176.300 0.040 0.000 1.114 247 D CA -0.201 53.826 54.000 0.045 0.000 0.842 247 D CB 0.493 41.316 40.800 0.038 0.000 1.133 247 D HN 0.148 nan 8.370 nan 0.000 0.506 251 E N 2.388 122.600 120.200 0.019 0.000 2.169 251 E HA -0.178 4.174 4.350 0.002 0.000 0.202 251 E C 1.650 178.251 176.600 0.002 0.000 1.016 251 E CA 1.618 58.028 56.400 0.016 0.000 0.817 251 E CB -0.141 29.568 29.700 0.015 0.000 0.736 251 E HN 0.334 nan 8.360 nan 0.000 0.462 252 L N -0.757 120.467 121.223 0.002 0.000 2.027 252 L HA -0.159 4.182 4.340 0.002 0.000 0.206 252 L C 2.307 179.155 176.870 -0.036 0.000 1.074 252 L CA 1.680 56.514 54.840 -0.010 0.000 0.745 252 L CB -0.442 41.621 42.059 0.006 0.000 0.898 252 L HN 0.324 nan 8.230 nan 0.000 0.433 253 Y N 1.120 121.282 120.300 -0.230 0.000 2.114 253 Y HA -0.403 4.148 4.550 0.001 0.000 0.282 253 Y C 2.773 178.527 175.900 -0.242 0.000 1.165 253 Y CA 2.392 60.282 58.100 -0.349 0.000 1.148 253 Y CB -0.436 37.535 38.460 -0.815 0.000 0.972 253 Y HN 0.451 nan 8.280 nan 0.000 0.504 254 Q N -0.073 119.661 119.800 -0.110 0.000 2.170 254 Q HA -0.257 4.084 4.340 0.002 0.000 0.203 254 Q C 2.169 178.054 176.000 -0.192 0.000 0.976 254 Q CA 1.579 57.277 55.803 -0.174 0.000 0.858 254 Q CB -0.471 28.263 28.738 -0.007 0.000 0.907 254 Q HN 0.335 nan 8.270 nan 0.000 0.433 255 R N 0.993 121.411 120.500 -0.136 0.000 2.096 255 R HA -0.057 4.284 4.340 0.002 0.000 0.235 255 R C 1.916 178.133 176.300 -0.139 0.000 1.127 255 R CA 1.915 57.952 56.100 -0.105 0.000 0.968 255 R CB -1.118 29.142 30.300 -0.066 0.000 0.861 255 R HN 0.459 nan 8.270 nan 0.000 0.440 256 C N 0.614 119.792 119.300 -0.202 0.000 2.446 256 C HA -0.011 4.450 4.460 0.002 0.000 0.277 256 C C 2.266 177.120 174.990 -0.226 0.000 1.275 256 C CA 0.884 59.780 59.018 -0.203 0.000 1.727 256 C CB -0.766 26.831 27.740 -0.238 0.000 2.010 256 C HN 0.584 nan 8.230 nan 0.000 0.486 257 E N 0.932 120.928 120.200 -0.340 0.000 2.033 257 E HA -0.196 4.156 4.350 0.002 0.000 0.199 257 E C 1.293 177.803 176.600 -0.150 0.000 1.011 257 E CA 1.016 57.253 56.400 -0.272 0.000 0.815 257 E CB -0.272 29.244 29.700 -0.308 0.000 0.755 257 E HN 0.741 nan 8.360 nan 0.000 0.451 261 P HA -0.171 nan 4.420 nan 0.000 0.208 261 P C 1.393 178.745 177.300 0.087 0.000 1.180 261 P CA 3.164 66.289 63.100 0.041 0.000 0.935 261 P CB -0.420 31.279 31.700 -0.001 0.000 0.785 262 T N -1.744 112.838 114.554 0.045 0.000 2.685 262 T HA -0.233 4.119 4.350 0.002 0.000 0.268 262 T C 1.876 176.606 174.700 0.050 0.000 1.034 262 T CA 1.409 63.534 62.100 0.041 0.000 1.149 262 T CB -1.447 67.430 68.868 0.014 0.000 0.860 262 T HN -0.027 nan 8.240 nan 0.000 0.449 263 L N -0.486 120.766 121.223 0.049 0.000 1.970 263 L HA 0.001 4.343 4.340 0.002 0.000 0.212 263 L C 2.501 179.401 176.870 0.051 0.000 1.071 263 L CA 2.092 56.953 54.840 0.036 0.000 0.751 263 L CB -0.634 41.444 42.059 0.033 0.000 0.889 263 L HN 0.212 nan 8.230 nan 0.000 0.432 264 F N 0.663 120.602 119.950 -0.019 0.000 2.091 264 F HA -0.312 4.216 4.527 0.002 0.000 0.299 264 F C 2.826 178.618 175.800 -0.014 0.000 1.103 264 F CA 1.869 59.860 58.000 -0.016 0.000 1.228 264 F CB -0.180 38.810 39.000 -0.016 0.000 0.984 264 F HN -0.096 nan 8.300 nan 0.000 0.477 265 R N 0.285 120.954 120.500 0.281 0.000 2.193 265 R HA -0.144 4.198 4.340 0.002 0.000 0.229 265 R C 2.216 178.531 176.300 0.025 0.000 1.110 265 R CA 1.241 57.449 56.100 0.180 0.000 0.988 265 R CB -0.339 30.045 30.300 0.141 0.000 0.871 265 R HN 0.474 nan 8.270 nan 0.000 0.458 266 L N -0.404 120.812 121.223 -0.011 0.000 2.034 266 L HA -0.033 4.308 4.340 0.002 0.000 0.203 266 L C 2.398 179.214 176.870 -0.090 0.000 1.074 266 L CA 1.236 56.052 54.840 -0.040 0.000 0.748 266 L CB -0.534 41.507 42.059 -0.029 0.000 0.905 266 L HN 0.314 nan 8.230 nan 0.000 0.439 267 A N -0.546 122.182 122.820 -0.154 0.000 2.042 267 A HA -0.248 4.074 4.320 0.002 0.000 0.222 267 A C 2.348 179.809 177.584 -0.205 0.000 1.167 267 A CA 2.236 54.154 52.037 -0.198 0.000 0.649 267 A CB -0.612 18.211 19.000 -0.295 0.000 0.809 267 A HN 0.537 nan 8.150 nan 0.000 0.457 268 S N 0.286 115.852 115.700 -0.223 0.000 2.368 268 S HA -0.111 4.360 4.470 0.002 0.000 0.224 268 S C 1.214 175.769 174.600 -0.075 0.000 1.029 268 S CA 1.359 59.469 58.200 -0.150 0.000 0.988 268 S CB -0.345 62.803 63.200 -0.087 0.000 0.838 268 S HN 0.679 nan 8.310 nan 0.000 0.462 269 D N 1.108 121.474 120.400 -0.056 0.000 2.347 269 D HA 0.047 4.688 4.640 0.002 0.000 0.213 269 D C 0.319 176.596 176.300 -0.038 0.000 0.985 269 D CA 0.586 54.565 54.000 -0.034 0.000 0.879 269 D CB -0.315 40.472 40.800 -0.021 0.000 0.919 269 D HN 0.267 nan 8.370 nan 0.000 0.526 270 T N 1.476 115.998 114.554 -0.052 0.000 3.591 270 T HA 0.070 4.422 4.350 0.002 0.000 0.232 270 T C 0.934 175.605 174.700 -0.048 0.000 1.116 270 T CA -0.260 61.812 62.100 -0.047 0.000 1.063 270 T CB -0.385 68.451 68.868 -0.054 0.000 1.227 270 T HN 0.325 nan 8.240 nan 0.000 0.685 271 E N 1.136 121.312 120.200 -0.040 0.000 2.419 271 E HA 0.041 4.392 4.350 0.002 0.000 0.190 271 E C 0.020 176.604 176.600 -0.026 0.000 1.040 271 E CA -0.182 56.197 56.400 -0.036 0.000 0.900 271 E CB 0.096 29.777 29.700 -0.032 0.000 1.054 271 E HN 0.527 nan 8.360 nan 0.000 0.462 272 D N 0.825 121.210 120.400 -0.025 0.000 2.837 272 D HA 0.074 4.715 4.640 0.002 0.000 0.340 272 D C -0.616 175.673 176.300 -0.019 0.000 1.451 272 D CA -0.469 53.519 54.000 -0.019 0.000 0.798 272 D CB -0.444 40.346 40.800 -0.016 0.000 1.169 272 D HN 0.218 nan 8.370 nan 0.000 0.449 273 N N 0.774 119.461 118.700 -0.022 0.000 3.987 273 N HA -0.043 4.698 4.740 0.002 0.000 0.170 273 N C -0.888 174.608 175.510 -0.024 0.000 1.436 273 N CA -0.173 52.864 53.050 -0.020 0.000 0.843 273 N CB 0.619 39.094 38.487 -0.019 0.000 1.734 273 N HN -0.304 nan 8.380 nan 0.000 0.746 274 D N 1.220 121.606 120.400 -0.022 0.000 2.309 274 D HA -0.139 4.502 4.640 0.002 0.000 0.212 274 D C 1.350 177.636 176.300 -0.022 0.000 0.968 274 D CA 0.915 54.900 54.000 -0.024 0.000 0.882 274 D CB 0.341 41.129 40.800 -0.020 0.000 0.918 274 D HN 0.627 nan 8.370 nan 0.000 0.503 275 E N -0.175 120.013 120.200 -0.019 0.000 2.112 275 E HA -0.038 4.314 4.350 0.002 0.000 0.190 275 E C 1.997 178.585 176.600 -0.019 0.000 0.979 275 E CA 0.702 57.092 56.400 -0.017 0.000 0.814 275 E CB 0.094 29.785 29.700 -0.013 0.000 0.762 275 E HN 0.257 nan 8.360 nan 0.000 0.460 276 A N 0.826 123.633 122.820 -0.021 0.000 1.854 276 A HA -0.116 4.205 4.320 0.002 0.000 0.214 276 A C 2.067 179.633 177.584 -0.031 0.000 1.192 276 A CA 0.861 52.883 52.037 -0.024 0.000 0.611 276 A CB -0.636 18.349 19.000 -0.024 0.000 0.832 276 A HN 0.330 nan 8.150 nan 0.000 0.442 277 L N 0.100 121.301 121.223 -0.037 0.000 2.081 277 L HA -0.131 4.210 4.340 0.002 0.000 0.212 277 L C 2.551 179.393 176.870 -0.046 0.000 1.080 277 L CA 2.259 57.069 54.840 -0.050 0.000 0.754 277 L CB -0.815 41.212 42.059 -0.054 0.000 0.893 277 L HN 0.355 nan 8.230 nan 0.000 0.433 278 A N -1.111 121.689 122.820 -0.034 0.000 1.930 278 A HA -0.185 4.137 4.320 0.002 0.000 0.217 278 A C 2.183 179.753 177.584 -0.024 0.000 1.175 278 A CA 1.567 53.587 52.037 -0.028 0.000 0.627 278 A CB -0.510 18.477 19.000 -0.021 0.000 0.815 278 A HN 0.588 nan 8.150 nan 0.000 0.443 279 E N -0.121 120.065 120.200 -0.023 0.000 2.047 279 E HA -0.121 4.230 4.350 0.002 0.000 0.191 279 E C 1.856 178.443 176.600 -0.022 0.000 0.987 279 E CA 1.237 57.626 56.400 -0.019 0.000 0.799 279 E CB -0.277 29.413 29.700 -0.017 0.000 0.752 279 E HN 0.695 nan 8.360 nan 0.000 0.449 280 I N 1.034 121.586 120.570 -0.030 0.000 2.208 280 I HA -0.310 3.861 4.170 0.002 0.000 0.245 280 I C 2.335 178.432 176.117 -0.034 0.000 1.097 280 I CA 1.017 62.297 61.300 -0.035 0.000 1.363 280 I CB -0.373 37.596 38.000 -0.051 0.000 1.051 280 I HN 0.146 nan 8.210 nan 0.000 0.413 281 L N 0.138 121.338 121.223 -0.038 0.000 1.976 281 L HA -0.262 4.079 4.340 0.002 0.000 0.209 281 L C 2.776 179.636 176.870 -0.016 0.000 1.071 281 L CA 1.692 56.513 54.840 -0.032 0.000 0.746 281 L CB -0.666 41.372 42.059 -0.034 0.000 0.890 281 L HN 0.299 nan 8.230 nan 0.000 0.432 282 Q N -0.223 119.569 119.800 -0.013 0.000 2.135 282 Q HA -0.241 4.101 4.340 0.002 0.000 0.204 282 Q C 2.190 178.188 176.000 -0.004 0.000 0.981 282 Q CA 1.787 57.586 55.803 -0.006 0.000 0.856 282 Q CB -0.074 28.660 28.738 -0.006 0.000 0.902 282 Q HN 0.515 nan 8.270 nan 0.000 0.425 283 A N 1.392 124.207 122.820 -0.008 0.000 1.873 283 A HA -0.292 4.030 4.320 0.002 0.000 0.218 283 A C 2.005 179.587 177.584 -0.003 0.000 1.193 283 A CA 1.852 53.885 52.037 -0.007 0.000 0.629 283 A CB -1.158 17.836 19.000 -0.010 0.000 0.826 283 A HN 0.577 nan 8.150 nan 0.000 0.447 284 N N 0.106 118.805 118.700 -0.003 0.000 2.205 284 N HA -0.176 4.565 4.740 0.002 0.000 0.186 284 N C 1.096 176.611 175.510 0.010 0.000 1.015 284 N CA 1.710 54.763 53.050 0.005 0.000 0.862 284 N CB -0.405 38.090 38.487 0.013 0.000 0.986 284 N HN 0.459 nan 8.380 nan 0.000 0.429 285 D N 0.776 121.181 120.400 0.008 0.000 2.084 285 D HA -0.127 4.514 4.640 0.002 0.000 0.194 285 D C 1.546 177.854 176.300 0.013 0.000 0.990 285 D CA 0.834 54.842 54.000 0.012 0.000 0.826 285 D CB -0.500 40.306 40.800 0.010 0.000 0.971 285 D HN 0.389 nan 8.370 nan 0.000 0.453 286 N N 0.895 119.601 118.700 0.010 0.000 2.104 286 N HA -0.144 4.597 4.740 0.002 0.000 0.190 286 N C 2.047 177.563 175.510 0.011 0.000 1.024 286 N CA 0.434 53.491 53.050 0.012 0.000 0.853 286 N CB -0.404 38.088 38.487 0.008 0.000 1.008 286 N HN 0.167 nan 8.380 nan 0.000 0.424 287 L N 1.622 122.847 121.223 0.003 0.000 1.989 287 L HA -0.106 4.235 4.340 0.002 0.000 0.211 287 L C 2.073 178.940 176.870 -0.005 0.000 1.071 287 L CA 1.846 56.681 54.840 -0.008 0.000 0.749 287 L CB -1.279 40.770 42.059 -0.016 0.000 0.890 287 L HN 0.058 nan 8.230 nan 0.000 0.431 288 T N -0.814 113.743 114.554 0.005 0.000 2.821 288 T HA -0.229 4.122 4.350 0.002 0.000 0.267 288 T C 1.760 176.479 174.700 0.032 0.000 1.046 288 T CA 1.492 63.600 62.100 0.014 0.000 1.139 288 T CB -0.204 68.676 68.868 0.020 0.000 0.871 288 T HN 0.507 nan 8.240 nan 0.000 0.454 289 Q N 0.237 120.056 119.800 0.031 0.000 2.135 289 Q HA -0.120 4.222 4.340 0.002 0.000 0.204 289 Q C 2.287 178.323 176.000 0.059 0.000 0.981 289 Q CA 1.348 57.175 55.803 0.041 0.000 0.856 289 Q CB -0.242 28.515 28.738 0.032 0.000 0.902 289 Q HN 0.383 nan 8.270 nan 0.000 0.425 290 V N 0.166 120.116 119.914 0.059 0.000 2.725 290 V HA -0.100 4.022 4.120 0.002 0.000 0.247 290 V C 1.996 178.179 176.094 0.148 0.000 1.058 290 V CA 0.740 63.094 62.300 0.091 0.000 1.080 290 V CB -0.137 31.728 31.823 0.070 0.000 0.713 290 V HN 0.393 nan 8.190 nan 0.000 0.465 291 I N 0.587 121.218 120.570 0.103 0.000 2.454 291 I HA -0.240 3.932 4.170 0.002 0.000 0.254 291 I C 2.045 178.345 176.117 0.304 0.000 1.156 291 I CA 1.910 63.295 61.300 0.142 0.000 1.433 291 I CB -0.378 37.589 38.000 -0.055 0.000 1.082 291 I HN 0.477 nan 8.210 nan 0.000 0.432 292 N N 0.594 119.405 118.700 0.185 0.000 2.305 292 N HA -0.076 4.665 4.740 0.002 0.000 0.179 292 N C 2.012 177.615 175.510 0.154 0.000 1.019 292 N CA 0.424 53.572 53.050 0.164 0.000 0.869 292 N CB 0.079 38.624 38.487 0.096 0.000 1.000 292 N HN 0.221 nan 8.380 nan 0.000 0.431 293 L N 0.713 122.018 121.223 0.135 0.000 2.081 293 L HA -0.246 4.096 4.340 0.002 0.000 0.212 293 L C 2.360 179.295 176.870 0.107 0.000 1.080 293 L CA 1.423 56.323 54.840 0.100 0.000 0.754 293 L CB -0.355 41.757 42.059 0.089 0.000 0.893 293 L HN 0.245 nan 8.230 nan 0.000 0.433 294 Y N 0.614 120.942 120.300 0.046 0.000 2.114 294 Y HA -0.274 4.277 4.550 0.002 0.000 0.284 294 Y C 2.511 178.354 175.900 -0.095 0.000 1.143 294 Y CA 1.918 60.002 58.100 -0.027 0.000 1.135 294 Y CB -0.170 38.294 38.460 0.007 0.000 0.980 294 Y HN 0.046 nan 8.280 nan 0.000 0.499 295 K N 0.203 120.719 120.400 0.192 0.000 2.211 295 K HA -0.273 4.049 4.320 0.002 0.000 0.204 295 K C 2.186 178.748 176.600 -0.063 0.000 1.047 295 K CA 1.552 57.867 56.287 0.047 0.000 0.935 295 K CB -0.217 32.392 32.500 0.182 0.000 0.728 295 K HN 0.541 nan 8.250 nan 0.000 0.452 296 Q N 0.683 120.463 119.800 -0.034 0.000 2.291 296 Q HA -0.131 4.210 4.340 0.002 0.000 0.206 296 Q C 1.634 177.577 176.000 -0.095 0.000 0.976 296 Q CA 0.892 56.670 55.803 -0.042 0.000 0.875 296 Q CB 0.224 28.955 28.738 -0.011 0.000 0.927 296 Q HN 0.339 nan 8.270 nan 0.000 0.450 297 L N -1.380 119.732 121.223 -0.185 0.000 2.349 297 L HA 0.013 4.354 4.340 0.002 0.000 0.200 297 L C 2.300 179.015 176.870 -0.258 0.000 1.064 297 L CA 0.225 54.941 54.840 -0.206 0.000 0.821 297 L CB -0.642 41.275 42.059 -0.238 0.000 1.027 297 L HN 0.043 nan 8.230 nan 0.000 0.476 298 V N 0.763 120.418 119.914 -0.431 0.000 2.392 298 V HA -0.185 3.936 4.120 0.002 0.000 0.249 298 V C 1.826 177.809 176.094 -0.185 0.000 1.059 298 V CA 1.416 63.495 62.300 -0.368 0.000 1.051 298 V CB -0.222 31.302 31.823 -0.499 0.000 0.658 298 V HN 0.355 nan 8.190 nan 0.000 0.455 299 R N 0.000 120.412 120.500 -0.147 0.000 2.786 299 R HA 0.000 4.341 4.340 0.002 0.000 0.208 299 R CA 0.000 56.056 56.100 -0.074 0.000 0.921 299 R CB 0.000 30.276 30.300 -0.039 0.000 0.687 299 R HN 0.000 nan 8.270 nan 0.000 0.535