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_C DATA FIRST_RESID 143 DATA SEQUENCE NINKLKSSIE STNEAVVKLQ ETAEKTVYVL TALQDXXXXX 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 XXXXSSQISS 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 0.000 175.511 175.510 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 38.488 38.487 0.001 0.000 1.341 144 I N 2.236 122.806 120.570 0.000 0.000 2.151 144 I HA -0.239 3.916 4.170 -0.024 0.000 0.243 144 I C 1.771 177.888 176.117 -0.000 0.000 1.080 144 I CA 1.283 62.582 61.300 -0.000 0.000 1.339 144 I CB -0.210 37.789 38.000 -0.001 0.000 1.039 144 I HN 0.169 nan 8.210 nan 0.000 0.409 145 N N 0.817 119.517 118.700 0.000 0.000 2.244 145 N HA -0.136 4.590 4.740 -0.024 0.000 0.183 145 N C 1.728 177.239 175.510 0.002 0.000 1.016 145 N CA 1.057 54.107 53.050 0.001 0.000 0.866 145 N CB -0.055 38.432 38.487 0.001 0.000 0.980 145 N HN 0.420 nan 8.380 nan 0.000 0.430 146 K N 0.689 121.091 120.400 0.002 0.000 2.062 146 K HA 0.026 4.331 4.320 -0.024 0.000 0.205 146 K C 2.143 178.745 176.600 0.003 0.000 1.051 146 K CA 0.447 56.736 56.287 0.004 0.000 0.941 146 K CB -0.130 32.372 32.500 0.004 0.000 0.719 146 K HN 0.123 nan 8.250 nan 0.000 0.440 147 L N 1.458 122.682 121.223 0.001 0.000 1.989 147 L HA -0.252 4.073 4.340 -0.024 0.000 0.211 147 L C 2.726 179.595 176.870 -0.001 0.000 1.071 147 L CA 1.517 56.358 54.840 0.000 0.000 0.749 147 L CB -0.446 41.612 42.059 -0.001 0.000 0.890 147 L HN 0.230 nan 8.230 nan 0.000 0.431 148 K N -0.390 120.008 120.400 -0.003 0.000 2.020 148 K HA -0.262 4.044 4.320 -0.024 0.000 0.212 148 K C 2.336 178.933 176.600 -0.005 0.000 1.050 148 K CA 2.085 58.369 56.287 -0.005 0.000 0.929 148 K CB -0.227 32.270 32.500 -0.005 0.000 0.714 148 K HN 0.105 nan 8.250 nan 0.000 0.443 149 S N -0.150 115.549 115.700 -0.001 0.000 2.383 149 S HA -0.152 4.304 4.470 -0.024 0.000 0.229 149 S C 2.041 176.644 174.600 0.005 0.000 1.030 149 S CA 1.841 60.042 58.200 0.003 0.000 1.002 149 S CB -0.399 62.806 63.200 0.008 0.000 0.829 149 S HN 0.495 nan 8.310 nan 0.000 0.467 150 S N 0.495 116.198 115.700 0.005 0.000 2.371 150 S HA -0.011 4.444 4.470 -0.024 0.000 0.224 150 S C 1.796 176.396 174.600 0.001 0.000 1.029 150 S CA 1.087 59.292 58.200 0.008 0.000 0.978 150 S CB -0.384 62.821 63.200 0.007 0.000 0.833 150 S HN 0.506 nan 8.310 nan 0.000 0.466 151 I N 2.082 122.648 120.570 -0.007 0.000 2.315 151 I HA -0.087 4.069 4.170 -0.024 0.000 0.248 151 I C 2.332 178.430 176.117 -0.031 0.000 1.117 151 I CA 1.225 62.515 61.300 -0.016 0.000 1.404 151 I CB -1.681 36.309 38.000 -0.016 0.000 1.071 151 I HN 0.452 nan 8.210 nan 0.000 0.419 152 E N 0.630 120.810 120.200 -0.033 0.000 2.118 152 E HA -0.182 4.153 4.350 -0.024 0.000 0.195 152 E C 2.340 178.882 176.600 -0.096 0.000 0.992 152 E CA 1.613 57.978 56.400 -0.059 0.000 0.804 152 E CB -0.103 29.571 29.700 -0.043 0.000 0.741 152 E HN 0.350 nan 8.360 nan 0.000 0.458 153 S N 0.064 115.733 115.700 -0.052 0.000 2.383 153 S HA -0.112 4.344 4.470 -0.024 0.000 0.227 153 S C 2.112 176.678 174.600 -0.056 0.000 1.026 153 S CA 1.250 59.426 58.200 -0.040 0.000 0.981 153 S CB -0.208 63.035 63.200 0.072 0.000 0.818 153 S HN 0.285 nan 8.310 nan 0.000 0.472 154 T N 2.982 117.519 114.554 -0.029 0.000 2.684 154 T HA -0.089 4.246 4.350 -0.024 0.000 0.267 154 T C 1.700 176.366 174.700 -0.057 0.000 1.036 154 T CA 1.308 63.395 62.100 -0.021 0.000 1.148 154 T CB -0.471 68.388 68.868 -0.014 0.000 0.863 154 T HN 0.314 nan 8.240 nan 0.000 0.436 155 N N 0.923 119.574 118.700 -0.081 0.000 2.223 155 N HA -0.068 4.657 4.740 -0.024 0.000 0.185 155 N C 1.881 177.296 175.510 -0.159 0.000 1.016 155 N CA 0.722 53.715 53.050 -0.096 0.000 0.863 155 N CB -0.254 38.182 38.487 -0.085 0.000 0.983 155 N HN 0.331 nan 8.380 nan 0.000 0.429 156 E N 0.928 120.955 120.200 -0.288 0.000 2.107 156 E HA 0.034 4.370 4.350 -0.024 0.000 0.191 156 E C 1.869 178.274 176.600 -0.324 0.000 0.982 156 E CA 0.546 56.624 56.400 -0.536 0.000 0.809 156 E CB -0.258 28.641 29.700 -1.335 0.000 0.756 156 E HN 0.293 nan 8.360 nan 0.000 0.459 157 A N 0.777 123.513 122.820 -0.139 0.000 1.908 157 A HA -0.164 4.141 4.320 -0.024 0.000 0.218 157 A C 2.568 180.165 177.584 0.022 0.000 1.181 157 A CA 1.662 53.733 52.037 0.058 0.000 0.627 157 A CB -0.672 18.373 19.000 0.074 0.000 0.818 157 A HN 0.154 nan 8.150 nan 0.000 0.445 158 V N -0.497 119.405 119.914 -0.021 0.000 2.427 158 V HA -0.200 3.905 4.120 -0.024 0.000 0.248 158 V C 2.538 178.621 176.094 -0.019 0.000 1.051 158 V CA 1.781 64.071 62.300 -0.017 0.000 1.048 158 V CB -0.684 31.123 31.823 -0.027 0.000 0.666 158 V HN 0.369 nan 8.190 nan 0.000 0.456 159 V N -0.362 119.529 119.914 -0.039 0.000 2.343 159 V HA -0.257 3.849 4.120 -0.024 0.000 0.247 159 V C 2.542 178.639 176.094 0.005 0.000 1.051 159 V CA 1.895 64.178 62.300 -0.029 0.000 1.036 159 V CB -0.634 31.156 31.823 -0.055 0.000 0.654 159 V HN 0.438 nan 8.190 nan 0.000 0.451 160 K N 0.005 120.426 120.400 0.035 0.000 2.057 160 K HA -0.042 4.263 4.320 -0.024 0.000 0.207 160 K C 1.930 178.553 176.600 0.040 0.000 1.049 160 K CA 1.317 57.647 56.287 0.070 0.000 0.931 160 K CB -0.592 31.993 32.500 0.141 0.000 0.714 160 K HN 0.350 nan 8.250 nan 0.000 0.440 161 L N 0.676 121.915 121.223 0.027 0.000 2.083 161 L HA -0.238 4.088 4.340 -0.024 0.000 0.209 161 L C 2.320 179.187 176.870 -0.006 0.000 1.083 161 L CA 1.300 56.147 54.840 0.011 0.000 0.752 161 L CB -0.394 41.669 42.059 0.007 0.000 0.899 161 L HN 0.305 nan 8.230 nan 0.000 0.433 162 Q N -0.142 119.652 119.800 -0.010 0.000 2.084 162 Q HA -0.235 4.091 4.340 -0.024 0.000 0.202 162 Q C 2.009 177.991 176.000 -0.031 0.000 0.978 162 Q CA 1.478 57.267 55.803 -0.024 0.000 0.844 162 Q CB -0.152 28.573 28.738 -0.022 0.000 0.898 162 Q HN 0.561 nan 8.270 nan 0.000 0.426 163 E N 0.060 120.255 120.200 -0.010 0.000 2.106 163 E HA -0.124 4.212 4.350 -0.024 0.000 0.192 163 E C 1.924 178.516 176.600 -0.013 0.000 0.984 163 E CA 1.374 57.773 56.400 -0.002 0.000 0.806 163 E CB 0.060 29.776 29.700 0.028 0.000 0.750 163 E HN 0.294 nan 8.360 nan 0.000 0.458 164 T N 0.613 115.162 114.554 -0.008 0.000 2.821 164 T HA -0.081 4.254 4.350 -0.024 0.000 0.267 164 T C 1.923 176.597 174.700 -0.043 0.000 1.046 164 T CA 1.060 63.154 62.100 -0.011 0.000 1.139 164 T CB -0.062 68.807 68.868 0.001 0.000 0.871 164 T HN 0.213 nan 8.240 nan 0.000 0.454 165 A N 1.297 124.081 122.820 -0.059 0.000 2.014 165 A HA -0.013 4.293 4.320 -0.024 0.000 0.218 165 A C 2.173 179.655 177.584 -0.170 0.000 1.163 165 A CA 1.051 53.036 52.037 -0.087 0.000 0.652 165 A CB -0.348 18.611 19.000 -0.068 0.000 0.808 165 A HN 0.496 nan 8.150 nan 0.000 0.449 166 E N 0.170 120.244 120.200 -0.211 0.000 2.051 166 E HA -0.194 4.142 4.350 -0.024 0.000 0.192 166 E C 1.926 178.067 176.600 -0.765 0.000 0.991 166 E CA 1.450 57.584 56.400 -0.445 0.000 0.799 166 E CB -0.133 29.384 29.700 -0.306 0.000 0.748 166 E HN 0.593 nan 8.360 nan 0.000 0.449 167 K N 0.005 120.210 120.400 -0.326 0.000 2.148 167 K HA -0.064 4.242 4.320 -0.024 0.000 0.204 167 K C 2.211 178.781 176.600 -0.049 0.000 1.050 167 K CA 1.336 57.596 56.287 -0.045 0.000 0.942 167 K CB -0.101 32.462 32.500 0.105 0.000 0.724 167 K HN 0.046 nan 8.250 nan 0.000 0.446 168 T N 1.219 115.715 114.554 -0.096 0.000 2.708 168 T HA -0.104 4.232 4.350 -0.024 0.000 0.266 168 T C 2.057 176.718 174.700 -0.065 0.000 1.037 168 T CA 1.139 63.208 62.100 -0.052 0.000 1.146 168 T CB -0.190 68.647 68.868 -0.052 0.000 0.865 168 T HN -0.051 nan 8.240 nan 0.000 0.435 169 V N 0.423 120.243 119.914 -0.157 0.000 2.407 169 V HA -0.184 3.921 4.120 -0.024 0.000 0.248 169 V C 2.001 178.079 176.094 -0.026 0.000 1.055 169 V CA 1.484 63.708 62.300 -0.126 0.000 1.049 169 V CB -0.838 30.864 31.823 -0.201 0.000 0.662 169 V HN 0.617 nan 8.190 nan 0.000 0.455 170 Y N 0.401 120.703 120.300 0.003 0.000 2.070 170 Y HA -0.266 4.285 4.550 0.002 0.000 0.280 170 Y C 2.655 178.557 175.900 0.003 0.000 1.148 170 Y CA 1.580 59.681 58.100 0.003 0.000 1.125 170 Y CB -0.668 37.794 38.460 0.003 0.000 0.975 170 Y HN 0.269 nan 8.280 nan 0.000 0.492 171 V N -0.803 119.220 119.914 0.182 0.000 2.332 171 V HA -0.292 3.814 4.120 -0.024 0.000 0.248 171 V C 1.948 178.080 176.094 0.064 0.000 1.055 171 V CA 1.800 64.159 62.300 0.098 0.000 1.038 171 V CB -1.145 30.720 31.823 0.070 0.000 0.651 171 V HN 0.431 nan 8.190 nan 0.000 0.450 172 L N 0.294 121.546 121.223 0.049 0.000 2.083 172 L HA -0.121 4.205 4.340 -0.024 0.000 0.209 172 L C 2.857 179.749 176.870 0.037 0.000 1.083 172 L CA 2.129 56.988 54.840 0.031 0.000 0.752 172 L CB -1.058 41.010 42.059 0.014 0.000 0.899 172 L HN 0.388 nan 8.230 nan 0.000 0.433 173 T N -0.112 114.476 114.554 0.056 0.000 2.777 173 T HA -0.132 4.203 4.350 -0.024 0.000 0.266 173 T C 2.045 176.774 174.700 0.049 0.000 1.040 173 T CA 1.243 63.377 62.100 0.056 0.000 1.141 173 T CB -0.205 68.715 68.868 0.086 0.000 0.868 173 T HN 0.434 nan 8.240 nan 0.000 0.444 174 A N 1.432 124.286 122.820 0.057 0.000 1.908 174 A HA -0.021 4.285 4.320 -0.024 0.000 0.218 174 A C 2.299 179.899 177.584 0.027 0.000 1.181 174 A CA 1.264 53.323 52.037 0.038 0.000 0.627 174 A CB -0.917 18.106 19.000 0.039 0.000 0.818 174 A HN 0.479 nan 8.150 nan 0.000 0.445 175 L N -1.154 120.086 121.223 0.028 0.000 2.131 175 L HA -0.135 4.190 4.340 -0.024 0.000 0.210 175 L C 2.190 179.070 176.870 0.017 0.000 1.092 175 L CA 1.044 55.896 54.840 0.020 0.000 0.759 175 L CB -0.299 41.772 42.059 0.020 0.000 0.903 175 L HN 0.464 nan 8.230 nan 0.000 0.435 176 Q N -0.213 119.598 119.800 0.018 0.000 2.242 176 Q HA 0.098 4.424 4.340 -0.024 0.000 0.246 176 Q C -0.981 175.027 176.000 0.013 0.000 0.883 176 Q CA 0.080 55.892 55.803 0.014 0.000 0.984 176 Q CB 0.366 29.112 28.738 0.014 0.000 1.096 176 Q HN 0.349 nan 8.270 nan 0.000 0.452 458 S N 1.516 117.224 115.700 0.013 0.000 2.446 458 S HA 0.098 4.553 4.470 -0.024 0.000 0.225 458 S C 1.766 176.380 174.600 0.024 0.000 1.016 458 S CA 0.918 59.127 58.200 0.014 0.000 0.943 458 S CB -0.419 62.785 63.200 0.007 0.000 0.786 458 S HN 0.419 nan 8.310 nan 0.000 0.508 459 Q N 1.450 121.269 119.800 0.031 0.000 2.119 459 Q HA 0.234 4.559 4.340 -0.024 0.000 0.201 459 Q C 1.992 178.025 176.000 0.053 0.000 0.972 459 Q CA 1.363 57.200 55.803 0.057 0.000 0.847 459 Q CB -0.602 28.181 28.738 0.075 0.000 0.903 459 Q HN 0.617 nan 8.270 nan 0.000 0.433 460 I N -0.419 120.173 120.570 0.037 0.000 2.202 460 I HA -0.252 3.904 4.170 -0.024 0.000 0.242 460 I C 1.916 178.048 176.117 0.024 0.000 1.091 460 I CA 0.934 62.251 61.300 0.029 0.000 1.368 460 I CB -0.195 37.818 38.000 0.022 0.000 1.058 460 I HN 0.101 nan 8.210 nan 0.000 0.410 461 S N 0.029 115.742 115.700 0.021 0.000 2.383 461 S HA -0.220 4.235 4.470 -0.024 0.000 0.229 461 S C 2.165 176.777 174.600 0.021 0.000 1.030 461 S CA 1.822 60.032 58.200 0.017 0.000 1.002 461 S CB -0.305 62.903 63.200 0.013 0.000 0.829 461 S HN 0.412 nan 8.310 nan 0.000 0.467 462 S N 0.836 116.553 115.700 0.029 0.000 2.383 462 S HA 0.011 4.467 4.470 -0.024 0.000 0.227 462 S C 1.865 176.488 174.600 0.037 0.000 1.026 462 S CA 0.976 59.198 58.200 0.036 0.000 0.981 462 S CB -0.308 62.923 63.200 0.051 0.000 0.818 462 S HN 0.436 nan 8.310 nan 0.000 0.472 463 M N 0.863 120.485 119.600 0.036 0.000 2.159 463 M HA -0.105 4.361 4.480 -0.024 0.000 0.263 463 M C 1.886 178.199 176.300 0.021 0.000 1.063 463 M CA 1.531 56.848 55.300 0.029 0.000 1.110 463 M CB -0.615 32.000 32.600 0.025 0.000 1.374 463 M HN 0.361 nan 8.290 nan 0.000 0.411 464 N N -0.442 118.268 118.700 0.017 0.000 2.120 464 N HA -0.172 4.553 4.740 -0.024 0.000 0.188 464 N C 1.864 177.379 175.510 0.009 0.000 1.024 464 N CA 0.928 53.985 53.050 0.011 0.000 0.852 464 N CB 0.005 38.497 38.487 0.008 0.000 1.003 464 N HN 0.262 nan 8.380 nan 0.000 0.424 465 Q N 0.495 120.302 119.800 0.011 0.000 2.020 465 Q HA -0.129 4.196 4.340 -0.024 0.000 0.202 465 Q C 2.293 178.300 176.000 0.012 0.000 0.982 465 Q CA 1.750 57.558 55.803 0.008 0.000 0.838 465 Q CB -0.518 28.227 28.738 0.012 0.000 0.899 465 Q HN 0.490 nan 8.270 nan 0.000 0.423 466 S N 0.187 115.901 115.700 0.024 0.000 2.423 466 S HA -0.126 4.329 4.470 -0.024 0.000 0.231 466 S C 1.939 176.561 174.600 0.035 0.000 1.014 466 S CA 0.988 59.210 58.200 0.036 0.000 0.965 466 S CB -0.306 62.919 63.200 0.041 0.000 0.785 466 S HN 0.266 nan 8.310 nan 0.000 0.495 467 L N 1.410 122.646 121.223 0.023 0.000 2.072 467 L HA 0.137 4.463 4.340 -0.024 0.000 0.205 467 L C 2.668 179.546 176.870 0.014 0.000 1.079 467 L CA 1.876 56.728 54.840 0.020 0.000 0.752 467 L CB -1.057 41.010 42.059 0.013 0.000 0.906 467 L HN 0.319 nan 8.230 nan 0.000 0.436 468 Q N -0.334 119.467 119.800 0.001 0.000 2.124 468 Q HA -0.226 4.099 4.340 -0.024 0.000 0.202 468 Q C 2.155 178.132 176.000 -0.039 0.000 0.977 468 Q CA 1.889 57.683 55.803 -0.016 0.000 0.850 468 Q CB -0.242 28.483 28.738 -0.022 0.000 0.901 468 Q HN 0.669 nan 8.270 nan 0.000 0.429 469 Q N -0.910 118.866 119.800 -0.040 0.000 2.167 469 Q HA -0.106 4.219 4.340 -0.024 0.000 0.202 469 Q C 2.154 178.138 176.000 -0.028 0.000 0.970 469 Q CA 1.271 57.009 55.803 -0.108 0.000 0.855 469 Q CB -0.195 28.512 28.738 -0.052 0.000 0.911 469 Q HN 0.340 nan 8.270 nan 0.000 0.438 470 S N 0.758 116.504 115.700 0.077 0.000 2.368 470 S HA -0.153 4.302 4.470 -0.024 0.000 0.225 470 S C 1.756 176.412 174.600 0.093 0.000 1.030 470 S CA 1.213 59.495 58.200 0.138 0.000 0.999 470 S CB 0.087 63.338 63.200 0.085 0.000 0.844 470 S HN 0.238 nan 8.310 nan 0.000 0.459 471 K N 0.613 121.033 120.400 0.033 0.000 2.002 471 K HA -0.092 4.214 4.320 -0.024 0.000 0.209 471 K C 1.887 178.488 176.600 0.002 0.000 1.048 471 K CA 1.626 57.923 56.287 0.017 0.000 0.930 471 K CB -0.324 32.175 32.500 -0.001 0.000 0.714 471 K HN 0.338 nan 8.250 nan 0.000 0.438 472 D N 0.227 120.593 120.400 -0.056 0.000 2.123 472 D HA -0.179 4.446 4.640 -0.024 0.000 0.196 472 D C 1.913 178.176 176.300 -0.061 0.000 0.992 472 D CA 1.396 55.333 54.000 -0.104 0.000 0.833 472 D CB -0.425 40.246 40.800 -0.215 0.000 0.954 472 D HN 0.292 nan 8.370 nan 0.000 0.455 473 Y N 0.203 120.503 120.300 0.000 0.000 2.114 473 Y HA -0.184 4.350 4.550 -0.027 0.000 0.284 473 Y C 2.480 178.380 175.900 -0.000 0.000 1.143 473 Y CA 0.099 58.199 58.100 0.000 0.000 1.135 473 Y CB -0.035 38.425 38.460 -0.000 0.000 0.980 473 Y HN -0.045 nan 8.280 nan 0.000 0.499 474 I N 1.036 121.706 120.570 0.165 0.000 2.226 474 I HA -0.295 3.861 4.170 -0.024 0.000 0.245 474 I C 2.297 178.452 176.117 0.062 0.000 1.100 474 I CA 1.629 62.983 61.300 0.090 0.000 1.374 474 I CB -0.822 37.215 38.000 0.062 0.000 1.057 474 I HN 0.230 nan 8.210 nan 0.000 0.413 475 K N 0.384 120.813 120.400 0.049 0.000 2.032 475 K HA -0.278 4.028 4.320 -0.024 0.000 0.209 475 K C 2.044 178.665 176.600 0.034 0.000 1.048 475 K CA 1.991 58.295 56.287 0.028 0.000 0.927 475 K CB -0.124 32.382 32.500 0.010 0.000 0.712 475 K HN 0.114 nan 8.250 nan 0.000 0.441 476 E N 0.455 120.685 120.200 0.050 0.000 2.077 476 E HA -0.149 4.186 4.350 -0.024 0.000 0.193 476 E C 1.649 178.282 176.600 0.055 0.000 0.989 476 E CA 1.588 58.021 56.400 0.056 0.000 0.800 476 E CB -0.301 29.453 29.700 0.089 0.000 0.746 476 E HN 0.416 nan 8.360 nan 0.000 0.452 477 A N 0.377 123.236 122.820 0.064 0.000 1.908 477 A HA -0.291 4.014 4.320 -0.024 0.000 0.218 477 A C 2.143 179.744 177.584 0.028 0.000 1.181 477 A CA 1.994 54.057 52.037 0.043 0.000 0.627 477 A CB -0.685 18.339 19.000 0.041 0.000 0.818 477 A HN 0.410 nan 8.150 nan 0.000 0.445 478 Q N -0.767 119.049 119.800 0.027 0.000 2.119 478 Q HA -0.154 4.172 4.340 -0.024 0.000 0.201 478 Q C 2.170 178.179 176.000 0.016 0.000 0.972 478 Q CA 1.591 57.405 55.803 0.018 0.000 0.847 478 Q CB -0.176 28.572 28.738 0.016 0.000 0.903 478 Q HN 0.710 nan 8.270 nan 0.000 0.433 479 K N 0.619 121.030 120.400 0.018 0.000 2.026 479 K HA -0.171 4.135 4.320 -0.024 0.000 0.208 479 K C 1.811 178.419 176.600 0.014 0.000 1.048 479 K CA 1.121 57.417 56.287 0.015 0.000 0.929 479 K CB 0.027 32.536 32.500 0.015 0.000 0.713 479 K HN 0.051 nan 8.250 nan 0.000 0.439 480 I N 1.136 121.717 120.570 0.017 0.000 2.394 480 I HA -0.213 3.943 4.170 -0.024 0.000 0.251 480 I C 1.997 178.121 176.117 0.011 0.000 1.136 480 I CA 0.642 61.950 61.300 0.015 0.000 1.425 480 I CB -0.355 37.656 38.000 0.018 0.000 1.079 480 I HN 0.211 nan 8.210 nan 0.000 0.425 481 L N 0.349 121.579 121.223 0.012 0.000 2.083 481 L HA -0.212 4.113 4.340 -0.024 0.000 0.209 481 L C 1.881 178.755 176.870 0.007 0.000 1.083 481 L CA 1.922 56.767 54.840 0.009 0.000 0.752 481 L CB -0.897 41.167 42.059 0.009 0.000 0.899 481 L HN 0.229 nan 8.230 nan 0.000 0.433 482 D N -1.023 119.382 120.400 0.008 0.000 2.264 482 D HA -0.131 4.494 4.640 -0.024 0.000 0.208 482 D C 2.043 178.346 176.300 0.005 0.000 0.966 482 D CA 1.542 55.546 54.000 0.006 0.000 0.864 482 D CB -0.019 40.784 40.800 0.006 0.000 0.933 482 D HN 0.587 nan 8.370 nan 0.000 0.499 483 T N -2.208 112.349 114.554 0.006 0.000 3.067 483 T HA 0.060 4.395 4.350 -0.024 0.000 0.261 483 T C 1.303 176.006 174.700 0.004 0.000 1.110 483 T CA -0.076 62.027 62.100 0.005 0.000 1.113 483 T CB -0.087 68.785 68.868 0.006 0.000 0.917 483 T HN -0.194 nan 8.240 nan 0.000 0.499 484 V N 0.000 119.917 119.914 0.004 0.000 2.409 484 V HA 0.000 4.105 4.120 -0.024 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 0.003 0.000 1.184 484 V HN 0.000 nan 8.190 nan 0.000 0.556