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 1wp8_1_B DATA FIRST_RESID 143 DATA SEQUENCE NINKLKSSIE STNEAVVKLQ ETAEKTVYVL TALXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XVDISSQISS MNQSLQQSKD YIKEAQKILD TV 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 143 N HA 0.000 nan 4.740 nan 0.000 0.220 143 N C 0.000 175.510 175.510 0.001 0.000 1.280 143 N CA 0.000 53.051 53.050 0.001 0.000 0.885 143 N CB 0.000 38.487 38.487 0.001 0.000 1.341 144 I N 2.087 122.657 120.570 -0.000 0.000 2.264 144 I HA -0.212 3.957 4.170 -0.001 0.000 0.248 144 I C 1.511 177.628 176.117 -0.001 0.000 1.111 144 I CA 1.202 62.501 61.300 -0.001 0.000 1.382 144 I CB -0.193 37.806 38.000 -0.001 0.000 1.060 144 I HN 0.113 nan 8.210 nan 0.000 0.418 145 N N 1.160 119.860 118.700 -0.000 0.000 2.166 145 N HA -0.155 4.584 4.740 -0.001 0.000 0.186 145 N C 1.696 177.207 175.510 0.001 0.000 1.019 145 N CA 1.202 54.252 53.050 0.000 0.000 0.856 145 N CB -0.164 38.324 38.487 0.001 0.000 0.993 145 N HN 0.388 nan 8.380 nan 0.000 0.426 146 K N 0.316 120.717 120.400 0.002 0.000 2.062 146 K HA 0.063 4.383 4.320 -0.001 0.000 0.205 146 K C 1.992 178.593 176.600 0.002 0.000 1.051 146 K CA 0.550 56.839 56.287 0.003 0.000 0.941 146 K CB -0.127 32.375 32.500 0.003 0.000 0.719 146 K HN 0.122 nan 8.250 nan 0.000 0.440 147 L N 1.424 122.647 121.223 0.000 0.000 2.046 147 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 147 L C 2.671 179.540 176.870 -0.003 0.000 1.077 147 L CA 1.365 56.204 54.840 -0.001 0.000 0.747 147 L CB -0.379 41.679 42.059 -0.002 0.000 0.896 147 L HN 0.226 nan 8.230 nan 0.000 0.432 148 K N -0.465 119.932 120.400 -0.004 0.000 2.057 148 K HA -0.199 4.120 4.320 -0.001 0.000 0.207 148 K C 2.368 178.964 176.600 -0.007 0.000 1.049 148 K CA 1.628 57.911 56.287 -0.007 0.000 0.931 148 K CB -0.018 32.478 32.500 -0.006 0.000 0.714 148 K HN 0.067 nan 8.250 nan 0.000 0.440 149 S N 0.317 116.015 115.700 -0.002 0.000 2.356 149 S HA -0.151 4.318 4.470 -0.001 0.000 0.223 149 S C 1.996 176.597 174.600 0.002 0.000 1.032 149 S CA 1.971 60.172 58.200 0.001 0.000 1.005 149 S CB -0.379 62.825 63.200 0.007 0.000 0.867 149 S HN 0.616 nan 8.310 nan 0.000 0.449 150 S N 1.447 117.149 115.700 0.004 0.000 2.356 150 S HA -0.026 4.444 4.470 -0.001 0.000 0.223 150 S C 1.855 176.454 174.600 -0.003 0.000 1.032 150 S CA 1.360 59.563 58.200 0.006 0.000 1.005 150 S CB -0.929 62.275 63.200 0.007 0.000 0.867 150 S HN 0.585 nan 8.310 nan 0.000 0.449 151 I N 1.984 122.548 120.570 -0.009 0.000 2.361 151 I HA -0.173 3.996 4.170 -0.001 0.000 0.251 151 I C 2.919 179.015 176.117 -0.034 0.000 1.133 151 I CA 1.613 62.902 61.300 -0.018 0.000 1.413 151 I CB -0.452 37.538 38.000 -0.017 0.000 1.073 151 I HN 0.414 nan 8.210 nan 0.000 0.424 152 E N 0.679 120.859 120.200 -0.035 0.000 2.038 152 E HA -0.226 4.124 4.350 -0.001 0.000 0.195 152 E C 2.321 178.865 176.600 -0.094 0.000 1.000 152 E CA 1.867 58.234 56.400 -0.056 0.000 0.803 152 E CB 0.066 29.743 29.700 -0.037 0.000 0.750 152 E HN 0.348 nan 8.360 nan 0.000 0.448 153 S N -0.338 115.327 115.700 -0.058 0.000 2.368 153 S HA -0.146 4.324 4.470 -0.001 0.000 0.225 153 S C 2.026 176.579 174.600 -0.079 0.000 1.030 153 S CA 1.478 59.643 58.200 -0.058 0.000 0.999 153 S CB -0.369 62.866 63.200 0.058 0.000 0.844 153 S HN 0.341 nan 8.310 nan 0.000 0.459 154 T N 2.962 117.492 114.554 -0.040 0.000 2.684 154 T HA -0.106 4.244 4.350 -0.001 0.000 0.267 154 T C 1.719 176.379 174.700 -0.067 0.000 1.036 154 T CA 1.342 63.424 62.100 -0.031 0.000 1.148 154 T CB -0.486 68.371 68.868 -0.018 0.000 0.863 154 T HN 0.316 nan 8.240 nan 0.000 0.436 155 N N 0.920 119.565 118.700 -0.092 0.000 2.166 155 N HA -0.074 4.665 4.740 -0.001 0.000 0.186 155 N C 1.941 177.351 175.510 -0.166 0.000 1.019 155 N CA 0.800 53.788 53.050 -0.104 0.000 0.856 155 N CB -0.279 38.153 38.487 -0.091 0.000 0.993 155 N HN 0.413 nan 8.380 nan 0.000 0.426 156 E N 1.104 121.121 120.200 -0.305 0.000 2.051 156 E HA -0.085 4.264 4.350 -0.001 0.000 0.192 156 E C 1.940 178.343 176.600 -0.329 0.000 0.991 156 E CA 0.927 56.996 56.400 -0.552 0.000 0.799 156 E CB -0.369 28.486 29.700 -1.409 0.000 0.748 156 E HN 0.320 nan 8.360 nan 0.000 0.449 157 A N 1.089 123.810 122.820 -0.166 0.000 1.908 157 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 157 A C 2.629 180.224 177.584 0.019 0.000 1.181 157 A CA 1.681 53.751 52.037 0.055 0.000 0.627 157 A CB -0.728 18.323 19.000 0.085 0.000 0.818 157 A HN 0.145 nan 8.150 nan 0.000 0.445 158 V N -0.591 119.308 119.914 -0.024 0.000 2.358 158 V HA -0.212 3.907 4.120 -0.001 0.000 0.246 158 V C 2.544 178.627 176.094 -0.019 0.000 1.047 158 V CA 1.848 64.137 62.300 -0.019 0.000 1.035 158 V CB -0.680 31.125 31.823 -0.029 0.000 0.658 158 V HN 0.374 nan 8.190 nan 0.000 0.452 159 V N -0.290 119.601 119.914 -0.038 0.000 2.407 159 V HA -0.218 3.901 4.120 -0.001 0.000 0.248 159 V C 2.587 178.683 176.094 0.004 0.000 1.055 159 V CA 1.685 63.968 62.300 -0.028 0.000 1.049 159 V CB -0.611 31.180 31.823 -0.052 0.000 0.662 159 V HN 0.465 nan 8.190 nan 0.000 0.455 160 K N -0.308 120.112 120.400 0.033 0.000 2.155 160 K HA 0.041 4.361 4.320 -0.001 0.000 0.203 160 K C 2.015 178.638 176.600 0.037 0.000 1.052 160 K CA 1.004 57.329 56.287 0.065 0.000 0.948 160 K CB -0.424 32.157 32.500 0.135 0.000 0.728 160 K HN 0.392 nan 8.250 nan 0.000 0.448 161 L N 0.969 122.207 121.223 0.025 0.000 2.093 161 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 161 L C 2.421 179.288 176.870 -0.006 0.000 1.085 161 L CA 1.107 55.953 54.840 0.010 0.000 0.755 161 L CB -0.282 41.781 42.059 0.006 0.000 0.904 161 L HN 0.233 nan 8.230 nan 0.000 0.435 162 Q N -0.267 119.527 119.800 -0.010 0.000 2.167 162 Q HA -0.216 4.123 4.340 -0.001 0.000 0.202 162 Q C 1.953 177.934 176.000 -0.031 0.000 0.970 162 Q CA 1.285 57.074 55.803 -0.024 0.000 0.855 162 Q CB -0.031 28.694 28.738 -0.022 0.000 0.911 162 Q HN 0.543 nan 8.270 nan 0.000 0.438 163 E N -0.131 120.062 120.200 -0.011 0.000 2.152 163 E HA -0.106 4.243 4.350 -0.001 0.000 0.192 163 E C 1.852 178.441 176.600 -0.017 0.000 0.983 163 E CA 1.297 57.693 56.400 -0.006 0.000 0.818 163 E CB 0.157 29.870 29.700 0.021 0.000 0.758 163 E HN 0.261 nan 8.360 nan 0.000 0.467 164 T N 0.615 115.162 114.554 -0.012 0.000 2.857 164 T HA -0.083 4.266 4.350 -0.001 0.000 0.266 164 T C 1.946 176.621 174.700 -0.042 0.000 1.048 164 T CA 1.032 63.124 62.100 -0.014 0.000 1.139 164 T CB -0.089 68.778 68.868 -0.002 0.000 0.874 164 T HN 0.208 nan 8.240 nan 0.000 0.455 165 A N 1.316 124.103 122.820 -0.055 0.000 1.930 165 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 165 A C 2.185 179.680 177.584 -0.148 0.000 1.175 165 A CA 1.636 53.626 52.037 -0.078 0.000 0.627 165 A CB -0.523 18.438 19.000 -0.065 0.000 0.815 165 A HN 0.567 nan 8.150 nan 0.000 0.443 166 E N -0.093 119.994 120.200 -0.188 0.000 2.051 166 E HA -0.218 4.131 4.350 -0.001 0.000 0.192 166 E C 1.644 177.897 176.600 -0.579 0.000 0.991 166 E CA 1.283 57.451 56.400 -0.386 0.000 0.799 166 E CB -0.000 29.530 29.700 -0.283 0.000 0.748 166 E HN 0.317 nan 8.360 nan 0.000 0.449 167 K N -0.089 120.167 120.400 -0.240 0.000 2.209 167 K HA -0.070 4.249 4.320 -0.001 0.000 0.204 167 K C 2.117 178.694 176.600 -0.038 0.000 1.048 167 K CA 1.253 57.511 56.287 -0.048 0.000 0.940 167 K CB -0.520 32.009 32.500 0.048 0.000 0.729 167 K HN 0.186 nan 8.250 nan 0.000 0.451 168 T N 1.276 115.779 114.554 -0.085 0.000 2.812 168 T HA -0.062 4.287 4.350 -0.001 0.000 0.264 168 T C 2.146 176.816 174.700 -0.049 0.000 1.042 168 T CA 0.987 63.061 62.100 -0.044 0.000 1.140 168 T CB -0.217 68.624 68.868 -0.044 0.000 0.870 168 T HN -0.111 nan 8.240 nan 0.000 0.445 169 V N 0.641 120.477 119.914 -0.131 0.000 2.287 169 V HA -0.224 3.895 4.120 -0.001 0.000 0.248 169 V C 2.072 178.175 176.094 0.015 0.000 1.053 169 V CA 1.639 63.879 62.300 -0.100 0.000 1.027 169 V CB -0.837 30.872 31.823 -0.189 0.000 0.646 169 V HN 0.615 nan 8.190 nan 0.000 0.447 170 Y N -0.371 119.931 120.300 0.003 0.000 2.097 170 Y HA -0.267 4.285 4.550 0.003 0.000 0.282 170 Y C 2.576 178.478 175.900 0.003 0.000 1.152 170 Y CA 1.370 59.471 58.100 0.003 0.000 1.136 170 Y CB -0.495 37.967 38.460 0.003 0.000 0.975 170 Y HN 0.091 nan 8.280 nan 0.000 0.498 171 V N 0.531 120.546 119.914 0.169 0.000 2.295 171 V HA -0.323 3.796 4.120 -0.001 0.000 0.246 171 V C 2.230 178.362 176.094 0.063 0.000 1.049 171 V CA 1.686 64.042 62.300 0.093 0.000 1.024 171 V CB -0.776 31.085 31.823 0.063 0.000 0.648 171 V HN 0.418 nan 8.190 nan 0.000 0.447 172 L N -0.229 121.024 121.223 0.049 0.000 2.131 172 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 172 L C 2.567 179.461 176.870 0.040 0.000 1.092 172 L CA 1.852 56.712 54.840 0.033 0.000 0.759 172 L CB -0.899 41.171 42.059 0.018 0.000 0.903 172 L HN 0.369 nan 8.230 nan 0.000 0.435 173 T N -0.377 114.214 114.554 0.062 0.000 2.951 173 T HA -0.050 4.300 4.350 -0.001 0.000 0.268 173 T C 1.911 176.640 174.700 0.048 0.000 1.073 173 T CA 1.053 63.189 62.100 0.060 0.000 1.134 173 T CB -0.033 68.891 68.868 0.093 0.000 0.884 173 T HN 0.432 nan 8.240 nan 0.000 0.479 174 A N 0.580 123.431 122.820 0.051 0.000 2.066 174 A HA 0.265 4.585 4.320 -0.001 0.000 0.218 174 A C 1.086 178.685 177.584 0.024 0.000 1.157 174 A CA 0.658 52.715 52.037 0.034 0.000 0.670 174 A CB -0.296 18.725 19.000 0.035 0.000 0.804 174 A HN 0.422 nan 8.150 nan 0.000 0.453 455 D N 0.350 120.746 120.400 -0.007 0.000 3.220 455 D HA 0.395 5.034 4.640 -0.001 0.000 0.309 455 D C 0.965 177.272 176.300 0.012 0.000 1.276 455 D CA -0.038 53.961 54.000 -0.000 0.000 0.736 455 D CB 0.894 41.690 40.800 -0.006 0.000 1.304 455 D HN 0.424 nan 8.370 nan 0.000 0.582 456 I N 0.562 121.142 120.570 0.017 0.000 2.141 456 I HA -0.441 3.728 4.170 -0.001 0.000 0.243 456 I C 2.339 178.470 176.117 0.023 0.000 1.035 456 I CA 1.720 63.035 61.300 0.024 0.000 1.302 456 I CB -0.652 37.359 38.000 0.020 0.000 1.006 456 I HN 0.071 nan 8.210 nan 0.000 0.413 457 S N 0.601 116.310 115.700 0.016 0.000 2.359 457 S HA -0.215 4.254 4.470 -0.001 0.000 0.222 457 S C 2.124 176.734 174.600 0.016 0.000 1.038 457 S CA 1.962 60.170 58.200 0.014 0.000 1.051 457 S CB -0.602 62.604 63.200 0.009 0.000 0.944 457 S HN 0.444 nan 8.310 nan 0.000 0.433 458 S N 1.518 117.228 115.700 0.015 0.000 2.370 458 S HA -0.135 4.334 4.470 -0.001 0.000 0.226 458 S C 2.117 176.734 174.600 0.028 0.000 1.033 458 S CA 1.080 59.291 58.200 0.017 0.000 1.011 458 S CB -0.442 62.764 63.200 0.011 0.000 0.852 458 S HN 0.390 nan 8.310 nan 0.000 0.457 459 Q N 0.964 120.785 119.800 0.036 0.000 2.050 459 Q HA 0.051 4.391 4.340 -0.001 0.000 0.202 459 Q C 2.201 178.232 176.000 0.051 0.000 0.980 459 Q CA 1.143 56.982 55.803 0.060 0.000 0.840 459 Q CB -0.644 28.142 28.738 0.080 0.000 0.898 459 Q HN 0.557 nan 8.270 nan 0.000 0.424 460 I N 0.321 120.914 120.570 0.037 0.000 2.614 460 I HA -0.191 3.978 4.170 -0.001 0.000 0.258 460 I C 2.389 178.519 176.117 0.023 0.000 1.189 460 I CA 0.775 62.091 61.300 0.028 0.000 1.462 460 I CB -0.181 37.832 38.000 0.021 0.000 1.092 460 I HN 0.110 nan 8.210 nan 0.000 0.442 461 S N 0.057 115.770 115.700 0.022 0.000 2.395 461 S HA -0.109 4.360 4.470 -0.001 0.000 0.225 461 S C 2.193 176.805 174.600 0.020 0.000 1.027 461 S CA 1.555 59.765 58.200 0.018 0.000 0.965 461 S CB 0.000 63.209 63.200 0.015 0.000 0.812 461 S HN 0.386 nan 8.310 nan 0.000 0.482 462 S N 1.536 117.253 115.700 0.029 0.000 2.383 462 S HA 0.016 4.485 4.470 -0.001 0.000 0.227 462 S C 1.886 176.504 174.600 0.030 0.000 1.026 462 S CA 1.229 59.449 58.200 0.032 0.000 0.981 462 S CB -0.376 62.853 63.200 0.047 0.000 0.818 462 S HN 0.488 nan 8.310 nan 0.000 0.472 463 M N 1.481 121.099 119.600 0.030 0.000 2.073 463 M HA -0.216 4.263 4.480 -0.001 0.000 0.258 463 M C 2.189 178.498 176.300 0.016 0.000 1.070 463 M CA 1.639 56.952 55.300 0.022 0.000 1.103 463 M CB -0.655 31.956 32.600 0.018 0.000 1.321 463 M HN 0.259 nan 8.290 nan 0.000 0.405 464 N N -0.066 118.643 118.700 0.014 0.000 2.069 464 N HA -0.188 4.551 4.740 -0.001 0.000 0.191 464 N C 1.631 177.146 175.510 0.008 0.000 1.031 464 N CA 1.583 54.639 53.050 0.009 0.000 0.852 464 N CB -0.058 38.434 38.487 0.007 0.000 1.018 464 N HN 0.394 nan 8.380 nan 0.000 0.423 465 Q N -0.629 119.176 119.800 0.009 0.000 2.050 465 Q HA -0.081 4.259 4.340 -0.001 0.000 0.202 465 Q C 2.125 178.131 176.000 0.010 0.000 0.980 465 Q CA 1.444 57.251 55.803 0.006 0.000 0.840 465 Q CB -0.281 28.463 28.738 0.009 0.000 0.898 465 Q HN 0.271 nan 8.270 nan 0.000 0.424 466 S N 1.117 116.829 115.700 0.020 0.000 2.359 466 S HA -0.154 4.315 4.470 -0.001 0.000 0.224 466 S C 1.865 176.484 174.600 0.031 0.000 1.035 466 S CA 1.119 59.338 58.200 0.031 0.000 1.018 466 S CB -0.300 62.919 63.200 0.031 0.000 0.876 466 S HN 0.226 nan 8.310 nan 0.000 0.448 467 L N 1.797 123.032 121.223 0.021 0.000 2.083 467 L HA -0.103 4.236 4.340 -0.001 0.000 0.209 467 L C 2.267 179.145 176.870 0.013 0.000 1.083 467 L CA 1.719 56.570 54.840 0.019 0.000 0.752 467 L CB -0.720 41.346 42.059 0.012 0.000 0.899 467 L HN 0.314 nan 8.230 nan 0.000 0.433 468 Q N -1.110 118.691 119.800 0.001 0.000 2.050 468 Q HA -0.267 4.073 4.340 -0.001 0.000 0.202 468 Q C 2.219 178.197 176.000 -0.037 0.000 0.980 468 Q CA 2.048 57.841 55.803 -0.016 0.000 0.840 468 Q CB -0.213 28.511 28.738 -0.023 0.000 0.898 468 Q HN 0.657 nan 8.270 nan 0.000 0.424 469 Q N -0.108 119.668 119.800 -0.041 0.000 2.050 469 Q HA -0.163 4.176 4.340 -0.001 0.000 0.202 469 Q C 2.300 178.282 176.000 -0.031 0.000 0.980 469 Q CA 1.410 57.148 55.803 -0.108 0.000 0.840 469 Q CB -0.229 28.475 28.738 -0.056 0.000 0.898 469 Q HN 0.206 nan 8.270 nan 0.000 0.424 470 S N 0.604 116.358 115.700 0.091 0.000 2.365 470 S HA -0.228 4.241 4.470 -0.001 0.000 0.225 470 S C 1.765 176.428 174.600 0.106 0.000 1.039 470 S CA 1.567 59.860 58.200 0.155 0.000 1.033 470 S CB -0.027 63.227 63.200 0.091 0.000 0.887 470 S HN 0.244 nan 8.310 nan 0.000 0.447 471 K N 0.308 120.733 120.400 0.040 0.000 2.063 471 K HA -0.111 4.209 4.320 -0.001 0.000 0.208 471 K C 1.868 178.472 176.600 0.007 0.000 1.048 471 K CA 1.634 57.934 56.287 0.021 0.000 0.928 471 K CB -0.307 32.194 32.500 0.002 0.000 0.713 471 K HN 0.372 nan 8.250 nan 0.000 0.442 472 D N 0.083 120.454 120.400 -0.048 0.000 2.117 472 D HA -0.147 4.492 4.640 -0.001 0.000 0.197 472 D C 1.837 178.109 176.300 -0.047 0.000 0.987 472 D CA 1.281 55.222 54.000 -0.099 0.000 0.829 472 D CB -0.360 40.308 40.800 -0.221 0.000 0.961 472 D HN 0.289 nan 8.370 nan 0.000 0.460 473 Y N 0.024 120.324 120.300 -0.000 0.000 2.181 473 Y HA -0.164 4.383 4.550 -0.004 0.000 0.288 473 Y C 2.349 178.249 175.900 -0.001 0.000 1.146 473 Y CA 0.054 58.154 58.100 -0.001 0.000 1.164 473 Y CB -0.031 38.428 38.460 -0.001 0.000 0.982 473 Y HN -0.060 nan 8.280 nan 0.000 0.515 474 I N 0.641 121.307 120.570 0.160 0.000 2.315 474 I HA -0.252 3.917 4.170 -0.001 0.000 0.248 474 I C 1.930 178.084 176.117 0.061 0.000 1.117 474 I CA 1.564 62.917 61.300 0.088 0.000 1.404 474 I CB -0.355 37.681 38.000 0.059 0.000 1.071 474 I HN 0.030 nan 8.210 nan 0.000 0.419 475 K N -0.110 120.320 120.400 0.049 0.000 2.097 475 K HA -0.239 4.080 4.320 -0.001 0.000 0.206 475 K C 2.036 178.656 176.600 0.035 0.000 1.049 475 K CA 1.598 57.903 56.287 0.030 0.000 0.933 475 K CB -0.202 32.306 32.500 0.014 0.000 0.717 475 K HN 0.268 nan 8.250 nan 0.000 0.442 476 E N 1.337 121.569 120.200 0.053 0.000 2.106 476 E HA -0.130 4.219 4.350 -0.001 0.000 0.192 476 E C 1.759 178.391 176.600 0.054 0.000 0.984 476 E CA 1.369 57.803 56.400 0.057 0.000 0.806 476 E CB -0.127 29.628 29.700 0.092 0.000 0.750 476 E HN 0.260 nan 8.360 nan 0.000 0.458 477 A N 0.597 123.453 122.820 0.061 0.000 1.877 477 A HA -0.263 4.056 4.320 -0.001 0.000 0.216 477 A C 2.173 179.773 177.584 0.027 0.000 1.186 477 A CA 1.888 53.949 52.037 0.040 0.000 0.620 477 A CB -0.705 18.317 19.000 0.036 0.000 0.822 477 A HN 0.412 nan 8.150 nan 0.000 0.443 478 Q N -0.520 119.296 119.800 0.026 0.000 2.124 478 Q HA -0.209 4.131 4.340 -0.001 0.000 0.202 478 Q C 2.181 178.190 176.000 0.016 0.000 0.977 478 Q CA 1.697 57.511 55.803 0.018 0.000 0.850 478 Q CB -0.254 28.494 28.738 0.017 0.000 0.901 478 Q HN 0.772 nan 8.270 nan 0.000 0.429 479 K N 0.842 121.253 120.400 0.018 0.000 1.985 479 K HA -0.177 4.143 4.320 -0.001 0.000 0.210 479 K C 2.063 178.671 176.600 0.014 0.000 1.047 479 K CA 1.159 57.455 56.287 0.015 0.000 0.932 479 K CB -0.035 32.475 32.500 0.016 0.000 0.716 479 K HN 0.053 nan 8.250 nan 0.000 0.439 480 I N 1.771 122.351 120.570 0.017 0.000 2.118 480 I HA -0.283 3.886 4.170 -0.001 0.000 0.241 480 I C 2.536 178.660 176.117 0.011 0.000 1.070 480 I CA 1.021 62.329 61.300 0.014 0.000 1.327 480 I CB -1.209 36.801 38.000 0.017 0.000 1.034 480 I HN 0.330 nan 8.210 nan 0.000 0.405 481 L N 1.145 122.374 121.223 0.011 0.000 2.089 481 L HA -0.268 4.072 4.340 -0.001 0.000 0.213 481 L C 2.057 178.931 176.870 0.006 0.000 1.079 481 L CA 1.968 56.812 54.840 0.008 0.000 0.758 481 L CB -0.899 41.165 42.059 0.008 0.000 0.891 481 L HN 0.268 nan 8.230 nan 0.000 0.433 482 D N -1.555 118.849 120.400 0.007 0.000 2.310 482 D HA -0.117 4.522 4.640 -0.001 0.000 0.212 482 D C 1.720 178.023 176.300 0.005 0.000 0.965 482 D CA 1.444 55.448 54.000 0.006 0.000 0.879 482 D CB 0.218 41.021 40.800 0.006 0.000 0.921 482 D HN 0.432 nan 8.370 nan 0.000 0.510 483 T N 0.397 114.954 114.554 0.006 0.000 3.085 483 T HA 0.012 4.361 4.350 -0.001 0.000 0.263 483 T C 1.290 175.992 174.700 0.004 0.000 1.127 483 T CA -0.012 62.090 62.100 0.005 0.000 1.103 483 T CB 0.478 69.350 68.868 0.006 0.000 0.921 483 T HN -0.099 nan 8.240 nan 0.000 0.510 484 V N 0.000 119.916 119.914 0.004 0.000 2.409 484 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 484 V CA 0.000 62.302 62.300 0.003 0.000 1.235 484 V CB 0.000 31.825 31.823 0.002 0.000 1.184 484 V HN 0.000 nan 8.190 nan 0.000 0.556