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 2buo_1_A DATA FIRST_RESID 147 DATA SEQUENCE PTSILDIRQG PKEPFRDYVD RFYKTLRAEQ ASQEVKNWMT ETLLVQNANP DATA SEQUENCE DCKTILKALG PGATLEEMMT ACQGVGGPGH KARVL 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 147 P HA 0.000 nan 4.420 nan 0.000 0.216 147 P C 0.000 177.276 177.300 -0.040 0.000 1.155 147 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 147 P CB 0.000 31.692 31.700 -0.014 0.000 0.726 148 T N -1.590 112.942 114.554 -0.036 0.000 3.160 148 T HA 0.322 4.683 4.350 0.019 0.000 0.257 148 T C 0.678 175.345 174.700 -0.054 0.000 1.147 148 T CA 0.805 62.879 62.100 -0.045 0.000 1.064 148 T CB -0.385 68.463 68.868 -0.033 0.000 0.949 148 T HN 0.503 nan 8.240 nan 0.000 0.526 149 S N -0.348 115.319 115.700 -0.056 0.000 2.538 149 S HA 0.523 5.004 4.470 0.019 0.000 0.288 149 S C 0.552 175.096 174.600 -0.093 0.000 1.108 149 S CA -0.939 57.222 58.200 -0.065 0.000 0.971 149 S CB 1.401 64.578 63.200 -0.038 0.000 1.041 149 S HN 0.111 nan 8.310 nan 0.000 0.483 150 I N 5.001 125.487 120.570 -0.140 0.000 2.454 150 I HA -0.014 4.167 4.170 0.019 0.000 0.254 150 I C 1.580 177.623 176.117 -0.123 0.000 1.156 150 I CA 1.438 62.601 61.300 -0.229 0.000 1.433 150 I CB -0.300 37.501 38.000 -0.331 0.000 1.082 150 I HN 0.807 nan 8.210 nan 0.000 0.432 151 L N -0.060 121.127 121.223 -0.061 0.000 2.362 151 L HA -0.127 4.225 4.340 0.019 0.000 0.219 151 L C 1.317 178.197 176.870 0.016 0.000 1.134 151 L CA 0.752 55.587 54.840 -0.009 0.000 0.807 151 L CB -0.729 41.328 42.059 -0.004 0.000 0.927 151 L HN 0.220 nan 8.230 nan 0.000 0.447 152 D N -0.053 120.348 120.400 0.003 0.000 2.339 152 D HA 0.108 4.759 4.640 0.019 0.000 0.217 152 D C 0.689 177.020 176.300 0.052 0.000 1.050 152 D CA 0.379 54.391 54.000 0.020 0.000 0.856 152 D CB 0.595 41.397 40.800 0.003 0.000 0.922 152 D HN 0.140 nan 8.370 nan 0.000 0.518 153 I N 2.688 123.307 120.570 0.080 0.000 2.301 153 I HA 0.206 4.388 4.170 0.019 0.000 0.292 153 I C 0.657 176.964 176.117 0.317 0.000 1.046 153 I CA -0.281 61.127 61.300 0.179 0.000 1.282 153 I CB 0.345 38.443 38.000 0.165 0.000 1.409 153 I HN -0.085 nan 8.210 nan 0.000 0.484 154 R N 4.576 125.218 120.500 0.236 0.000 2.725 154 R HA 0.490 4.841 4.340 0.019 0.000 0.277 154 R C -0.716 175.530 176.300 -0.090 0.000 0.987 154 R CA -0.917 55.246 56.100 0.105 0.000 0.901 154 R CB 1.820 32.135 30.300 0.025 0.000 1.207 154 R HN 0.542 nan 8.270 nan 0.000 0.463 155 Q N 1.585 121.023 119.800 -0.603 0.000 2.311 155 Q HA 0.185 4.536 4.340 0.019 0.000 0.272 155 Q C 0.039 175.916 176.000 -0.206 0.000 1.012 155 Q CA 0.209 55.665 55.803 -0.578 0.000 0.891 155 Q CB 0.826 29.021 28.738 -0.904 0.000 1.201 155 Q HN 0.838 nan 8.270 nan 0.000 0.391 156 G N 4.260 113.009 108.800 -0.085 0.000 2.614 156 G HA2 0.061 4.032 3.960 0.019 0.000 0.239 156 G HA3 0.061 4.032 3.960 0.019 0.000 0.239 156 G C -1.494 173.379 174.900 -0.046 0.000 1.240 156 G CA -0.896 44.180 45.100 -0.039 0.000 0.842 156 G HN 0.679 nan 8.290 nan 0.000 0.584 157 P HA -0.105 nan 4.420 nan 0.000 0.217 157 P C 0.760 178.050 177.300 -0.017 0.000 1.148 157 P CA 1.512 64.595 63.100 -0.028 0.000 0.828 157 P CB 0.291 31.980 31.700 -0.019 0.000 0.783 158 K N -0.718 119.678 120.400 -0.006 0.000 2.506 158 K HA 0.149 4.481 4.320 0.019 0.000 0.204 158 K C 0.534 177.144 176.600 0.017 0.000 1.045 158 K CA -0.248 56.041 56.287 0.004 0.000 1.074 158 K CB 0.736 33.239 32.500 0.005 0.000 0.842 158 K HN 0.156 nan 8.250 nan 0.000 0.514 159 E N 2.870 123.080 120.200 0.017 0.000 2.344 159 E HA 0.096 4.457 4.350 0.019 0.000 0.270 159 E C -2.473 174.170 176.600 0.071 0.000 1.021 159 E CA -2.169 54.254 56.400 0.039 0.000 0.887 159 E CB 0.644 30.367 29.700 0.038 0.000 0.997 159 E HN -0.150 nan 8.360 nan 0.000 0.429 160 P HA -0.071 nan 4.420 nan 0.000 0.265 160 P C -0.184 177.223 177.300 0.178 0.000 1.193 160 P CA 0.102 63.270 63.100 0.114 0.000 0.765 160 P CB 0.279 32.029 31.700 0.082 0.000 0.823 161 F N 5.202 125.191 119.950 0.065 0.000 2.161 161 F HA -0.251 4.286 4.527 0.017 0.000 0.300 161 F C 2.074 177.945 175.800 0.119 0.000 1.089 161 F CA 1.709 59.779 58.000 0.117 0.000 1.282 161 F CB -0.236 38.808 39.000 0.073 0.000 1.010 161 F HN 0.254 nan 8.300 nan 0.000 0.485 162 R N -0.030 120.516 120.500 0.076 0.000 2.120 162 R HA -0.140 4.211 4.340 0.019 0.000 0.234 162 R C 1.615 177.871 176.300 -0.073 0.000 1.123 162 R CA 1.922 57.996 56.100 -0.044 0.000 0.975 162 R CB -1.313 29.007 30.300 0.033 0.000 0.866 162 R HN 0.172 nan 8.270 nan 0.000 0.446 163 D N -0.084 120.315 120.400 -0.001 0.000 2.103 163 D HA -0.152 4.499 4.640 0.019 0.000 0.199 163 D C 1.637 177.952 176.300 0.025 0.000 0.978 163 D CA 1.160 55.172 54.000 0.019 0.000 0.829 163 D CB -0.493 40.339 40.800 0.053 0.000 0.981 163 D HN 0.274 nan 8.370 nan 0.000 0.464 164 Y N 1.844 122.077 120.300 -0.112 0.000 2.128 164 Y HA -0.229 4.330 4.550 0.015 0.000 0.284 164 Y C 2.080 177.890 175.900 -0.149 0.000 1.154 164 Y CA 1.113 59.146 58.100 -0.113 0.000 1.149 164 Y CB -0.602 37.783 38.460 -0.125 0.000 0.976 164 Y HN -0.186 nan 8.280 nan 0.000 0.505 165 V N 0.956 120.511 119.914 -0.598 0.000 2.332 165 V HA -0.295 3.836 4.120 0.019 0.000 0.248 165 V C 2.395 178.353 176.094 -0.227 0.000 1.055 165 V CA 2.242 64.162 62.300 -0.633 0.000 1.038 165 V CB -0.791 30.645 31.823 -0.645 0.000 0.651 165 V HN 0.489 nan 8.190 nan 0.000 0.450 166 D N 0.126 120.448 120.400 -0.130 0.000 2.097 166 D HA -0.181 4.470 4.640 0.019 0.000 0.195 166 D C 2.416 178.749 176.300 0.056 0.000 0.989 166 D CA 1.400 55.405 54.000 0.009 0.000 0.827 166 D CB -0.003 40.799 40.800 0.004 0.000 0.966 166 D HN 0.388 nan 8.370 nan 0.000 0.456 167 R N -0.656 119.852 120.500 0.014 0.000 2.081 167 R HA -0.132 4.220 4.340 0.019 0.000 0.235 167 R C 2.463 178.769 176.300 0.010 0.000 1.131 167 R CA 0.882 56.997 56.100 0.024 0.000 0.960 167 R CB -0.582 29.754 30.300 0.060 0.000 0.856 167 R HN 0.250 nan 8.270 nan 0.000 0.436 168 F N 0.633 120.462 119.950 -0.201 0.000 2.102 168 F HA -0.297 4.241 4.527 0.019 0.000 0.298 168 F C 2.337 178.074 175.800 -0.104 0.000 1.105 168 F CA 1.507 59.375 58.000 -0.221 0.000 1.239 168 F CB -0.412 38.303 39.000 -0.475 0.000 0.991 168 F HN -0.023 nan 8.300 nan 0.000 0.474 169 Y N 1.494 121.822 120.300 0.047 0.000 2.097 169 Y HA -0.228 4.332 4.550 0.017 0.000 0.282 169 Y C 2.355 178.208 175.900 -0.079 0.000 1.152 169 Y CA 2.157 60.255 58.100 -0.004 0.000 1.136 169 Y CB -0.795 37.663 38.460 -0.004 0.000 0.975 169 Y HN -0.001 nan 8.280 nan 0.000 0.498 170 K N -0.816 119.454 120.400 -0.216 0.000 2.074 170 K HA -0.174 4.157 4.320 0.019 0.000 0.209 170 K C 2.008 178.432 176.600 -0.292 0.000 1.048 170 K CA 2.091 58.192 56.287 -0.311 0.000 0.926 170 K CB -0.412 32.017 32.500 -0.119 0.000 0.713 170 K HN 0.332 nan 8.250 nan 0.000 0.444 171 T N 1.669 116.078 114.554 -0.241 0.000 2.777 171 T HA -0.099 4.262 4.350 0.019 0.000 0.266 171 T C 1.654 176.178 174.700 -0.293 0.000 1.040 171 T CA 0.746 62.702 62.100 -0.240 0.000 1.141 171 T CB -0.136 68.593 68.868 -0.231 0.000 0.868 171 T HN 0.049 nan 8.240 nan 0.000 0.444 172 L N 1.480 122.473 121.223 -0.383 0.000 2.131 172 L HA 0.049 4.400 4.340 0.019 0.000 0.210 172 L C 2.374 179.095 176.870 -0.248 0.000 1.092 172 L CA 1.537 56.172 54.840 -0.342 0.000 0.759 172 L CB -0.555 41.287 42.059 -0.361 0.000 0.903 172 L HN 0.084 nan 8.230 nan 0.000 0.435 173 R N -0.744 119.560 120.500 -0.327 0.000 2.096 173 R HA -0.099 4.252 4.340 0.019 0.000 0.235 173 R C 2.039 178.228 176.300 -0.185 0.000 1.127 173 R CA 1.348 57.277 56.100 -0.286 0.000 0.968 173 R CB -0.533 29.510 30.300 -0.428 0.000 0.861 173 R HN 0.483 nan 8.270 nan 0.000 0.440 174 A N 0.956 123.666 122.820 -0.183 0.000 2.119 174 A HA -0.060 4.271 4.320 0.019 0.000 0.216 174 A C 0.769 178.291 177.584 -0.103 0.000 1.152 174 A CA 0.014 51.975 52.037 -0.127 0.000 0.708 174 A CB -0.035 18.893 19.000 -0.121 0.000 0.805 174 A HN 0.157 nan 8.150 nan 0.000 0.460 175 E N 1.317 121.446 120.200 -0.119 0.000 2.414 175 E HA 0.060 4.421 4.350 0.019 0.000 0.263 175 E C -0.320 176.245 176.600 -0.059 0.000 1.000 175 E CA 0.161 56.506 56.400 -0.093 0.000 0.914 175 E CB 0.297 29.928 29.700 -0.116 0.000 0.948 175 E HN 0.267 nan 8.360 nan 0.000 0.444 176 Q N 2.393 122.169 119.800 -0.040 0.000 2.472 176 Q HA 0.495 4.846 4.340 0.019 0.000 0.227 176 Q C -0.947 175.049 176.000 -0.007 0.000 1.156 176 Q CA -0.188 55.601 55.803 -0.023 0.000 0.924 176 Q CB 0.752 29.479 28.738 -0.018 0.000 1.354 176 Q HN 0.516 nan 8.270 nan 0.000 0.525 177 A N 1.340 124.159 122.820 -0.001 0.000 2.601 177 A HA 0.628 4.960 4.320 0.019 0.000 0.291 177 A C -0.310 177.289 177.584 0.024 0.000 1.075 177 A CA -0.605 51.445 52.037 0.021 0.000 0.671 177 A CB 0.786 19.810 19.000 0.039 0.000 1.277 177 A HN 0.571 nan 8.150 nan 0.000 0.417 178 S N -0.098 115.623 115.700 0.035 0.000 2.584 178 S HA 0.192 4.673 4.470 0.019 0.000 0.270 178 S C 0.966 175.594 174.600 0.046 0.000 1.346 178 S CA 0.612 58.831 58.200 0.033 0.000 1.018 178 S CB 0.919 64.136 63.200 0.030 0.000 0.899 178 S HN 0.893 nan 8.310 nan 0.000 0.542 179 Q N 0.898 120.723 119.800 0.041 0.000 2.084 179 Q HA -0.216 4.135 4.340 0.019 0.000 0.202 179 Q C 2.101 178.145 176.000 0.073 0.000 0.978 179 Q CA 1.994 57.828 55.803 0.051 0.000 0.844 179 Q CB -0.274 28.490 28.738 0.042 0.000 0.898 179 Q HN 0.994 nan 8.270 nan 0.000 0.426 180 E N -0.806 119.434 120.200 0.067 0.000 2.153 180 E HA -0.144 4.217 4.350 0.019 0.000 0.194 180 E C 1.908 178.591 176.600 0.139 0.000 0.988 180 E CA 1.385 57.836 56.400 0.084 0.000 0.811 180 E CB -0.236 29.493 29.700 0.049 0.000 0.746 180 E HN 0.166 nan 8.360 nan 0.000 0.466 181 V N 1.628 121.625 119.914 0.138 0.000 2.453 181 V HA -0.188 3.943 4.120 0.019 0.000 0.247 181 V C 2.281 178.526 176.094 0.251 0.000 1.048 181 V CA 1.851 64.292 62.300 0.234 0.000 1.049 181 V CB -0.400 31.531 31.823 0.179 0.000 0.672 181 V HN 0.233 nan 8.190 nan 0.000 0.457 182 K N 0.091 120.579 120.400 0.147 0.000 2.147 182 K HA -0.152 4.179 4.320 0.019 0.000 0.205 182 K C 1.994 178.678 176.600 0.140 0.000 1.049 182 K CA 1.329 57.681 56.287 0.109 0.000 0.936 182 K CB -0.265 32.274 32.500 0.064 0.000 0.722 182 K HN 0.419 nan 8.250 nan 0.000 0.446 183 N N 0.358 119.152 118.700 0.158 0.000 2.142 183 N HA -0.175 4.577 4.740 0.019 0.000 0.186 183 N C 1.398 177.029 175.510 0.201 0.000 1.023 183 N CA 0.937 54.082 53.050 0.157 0.000 0.852 183 N CB -0.337 38.233 38.487 0.138 0.000 0.998 183 N HN 0.311 nan 8.380 nan 0.000 0.424 184 W N 1.978 123.313 121.300 0.059 0.000 2.338 184 W HA -0.037 4.627 4.660 0.007 0.000 0.304 184 W C 2.130 178.700 176.519 0.085 0.000 1.212 184 W CA 1.275 58.656 57.345 0.059 0.000 1.264 184 W CB -0.427 29.060 29.460 0.044 0.000 1.142 184 W HN -0.010 nan 8.180 nan 0.000 0.512 185 M N -0.392 119.166 119.600 -0.069 0.000 2.159 185 M HA -0.204 4.287 4.480 0.019 0.000 0.263 185 M C 1.868 178.181 176.300 0.022 0.000 1.063 185 M CA 2.323 57.507 55.300 -0.194 0.000 1.110 185 M CB -0.973 31.599 32.600 -0.046 0.000 1.374 185 M HN -0.157 nan 8.290 nan 0.000 0.411 186 T N 0.006 114.639 114.554 0.133 0.000 2.857 186 T HA -0.102 4.259 4.350 0.019 0.000 0.266 186 T C 1.526 176.224 174.700 -0.003 0.000 1.048 186 T CA 1.163 63.362 62.100 0.165 0.000 1.139 186 T CB -0.232 68.743 68.868 0.178 0.000 0.874 186 T HN 0.468 nan 8.240 nan 0.000 0.455 187 E N 0.294 120.491 120.200 -0.006 0.000 2.268 187 E HA -0.051 4.310 4.350 0.019 0.000 0.195 187 E C 1.819 178.380 176.600 -0.065 0.000 0.995 187 E CA 1.022 57.416 56.400 -0.011 0.000 0.836 187 E CB 0.082 29.819 29.700 0.062 0.000 0.763 187 E HN 0.436 nan 8.360 nan 0.000 0.491 188 T N 0.050 114.504 114.554 -0.168 0.000 3.286 188 T HA 0.114 4.475 4.350 0.019 0.000 0.237 188 T C 1.876 176.502 174.700 -0.124 0.000 0.969 188 T CA -0.206 61.781 62.100 -0.189 0.000 1.298 188 T CB -0.204 68.414 68.868 -0.416 0.000 1.053 188 T HN -0.025 nan 8.240 nan 0.000 0.402 189 L N 1.235 122.392 121.223 -0.111 0.000 2.079 189 L HA -0.080 4.271 4.340 0.019 0.000 0.210 189 L C 2.473 179.360 176.870 0.028 0.000 1.081 189 L CA 0.896 55.763 54.840 0.045 0.000 0.752 189 L CB -0.605 41.582 42.059 0.214 0.000 0.896 189 L HN 0.180 nan 8.230 nan 0.000 0.433 190 L N -0.422 120.646 121.223 -0.259 0.000 1.989 190 L HA -0.190 4.161 4.340 0.019 0.000 0.211 190 L C 2.367 179.208 176.870 -0.049 0.000 1.071 190 L CA 1.797 56.289 54.840 -0.579 0.000 0.749 190 L CB -0.404 41.183 42.059 -0.787 0.000 0.890 190 L HN -0.083 nan 8.230 nan 0.000 0.431 191 V N -0.575 119.327 119.914 -0.020 0.000 2.453 191 V HA -0.280 3.851 4.120 0.019 0.000 0.247 191 V C 2.529 178.648 176.094 0.041 0.000 1.048 191 V CA 1.798 64.126 62.300 0.047 0.000 1.049 191 V CB -0.585 31.241 31.823 0.006 0.000 0.672 191 V HN 0.663 nan 8.190 nan 0.000 0.457 192 Q N 0.440 120.252 119.800 0.021 0.000 2.084 192 Q HA -0.206 4.145 4.340 0.019 0.000 0.202 192 Q C 1.551 177.570 176.000 0.032 0.000 0.978 192 Q CA 1.861 57.675 55.803 0.019 0.000 0.844 192 Q CB -0.055 28.687 28.738 0.006 0.000 0.898 192 Q HN 0.577 nan 8.270 nan 0.000 0.426 193 N N 0.042 118.792 118.700 0.083 0.000 2.314 193 N HA 0.179 4.931 4.740 0.019 0.000 0.200 193 N C -0.728 174.716 175.510 -0.110 0.000 1.135 193 N CA 0.532 53.621 53.050 0.065 0.000 0.835 193 N CB 0.462 39.064 38.487 0.193 0.000 0.989 193 N HN 0.267 nan 8.380 nan 0.000 0.478 194 A N 1.151 123.922 122.820 -0.082 0.000 2.313 194 A HA 0.298 4.629 4.320 0.019 0.000 0.261 194 A C 0.659 178.136 177.584 -0.178 0.000 1.090 194 A CA -0.597 51.306 52.037 -0.224 0.000 0.807 194 A CB 0.190 19.233 19.000 0.073 0.000 1.055 194 A HN 0.410 nan 8.150 nan 0.000 0.492 195 N N 0.820 119.412 118.700 -0.180 0.000 2.326 195 N HA 0.235 4.986 4.740 0.019 0.000 0.239 195 N C -2.428 173.039 175.510 -0.071 0.000 1.301 195 N CA -1.308 51.675 53.050 -0.111 0.000 0.909 195 N CB -0.443 37.990 38.487 -0.091 0.000 1.156 195 N HN 0.177 nan 8.380 nan 0.000 0.462 196 P HA -0.180 nan 4.420 nan 0.000 0.216 196 P C 0.350 177.622 177.300 -0.046 0.000 1.157 196 P CA 1.578 64.652 63.100 -0.043 0.000 0.880 196 P CB 0.085 31.764 31.700 -0.034 0.000 0.791 197 D N -1.441 118.931 120.400 -0.046 0.000 2.144 197 D HA -0.107 4.544 4.640 0.019 0.000 0.200 197 D C 1.951 178.208 176.300 -0.072 0.000 0.978 197 D CA 1.038 55.008 54.000 -0.050 0.000 0.833 197 D CB -0.815 39.962 40.800 -0.040 0.000 0.961 197 D HN 0.199 nan 8.370 nan 0.000 0.470 198 C N 0.687 119.937 119.300 -0.084 0.000 2.475 198 C HA 0.014 4.485 4.460 0.019 0.000 0.279 198 C C 2.556 177.457 174.990 -0.148 0.000 1.322 198 C CA -0.158 58.771 59.018 -0.148 0.000 1.734 198 C CB -0.438 27.217 27.740 -0.142 0.000 2.005 198 C HN 0.323 nan 8.230 nan 0.000 0.495 199 K N 0.798 121.145 120.400 -0.088 0.000 2.103 199 K HA -0.180 4.151 4.320 0.019 0.000 0.207 199 K C 1.820 178.380 176.600 -0.068 0.000 1.048 199 K CA 1.876 58.124 56.287 -0.064 0.000 0.930 199 K CB -0.160 32.314 32.500 -0.043 0.000 0.716 199 K HN 0.457 nan 8.250 nan 0.000 0.444 200 T N 1.201 115.715 114.554 -0.067 0.000 2.737 200 T HA -0.074 4.287 4.350 0.019 0.000 0.265 200 T C 1.792 176.448 174.700 -0.072 0.000 1.038 200 T CA 1.426 63.491 62.100 -0.058 0.000 1.144 200 T CB -0.128 68.710 68.868 -0.050 0.000 0.866 200 T HN 0.182 nan 8.240 nan 0.000 0.434 201 I N 0.857 121.368 120.570 -0.098 0.000 2.286 201 I HA -0.140 4.042 4.170 0.019 0.000 0.248 201 I C 2.240 178.282 176.117 -0.124 0.000 1.115 201 I CA 1.168 62.400 61.300 -0.113 0.000 1.392 201 I CB -0.443 37.469 38.000 -0.148 0.000 1.065 201 I HN 0.204 nan 8.210 nan 0.000 0.418 202 L N 0.296 121.428 121.223 -0.151 0.000 2.027 202 L HA -0.188 4.163 4.340 0.019 0.000 0.206 202 L C 2.665 179.491 176.870 -0.074 0.000 1.074 202 L CA 1.179 55.938 54.840 -0.134 0.000 0.745 202 L CB -0.698 41.277 42.059 -0.139 0.000 0.898 202 L HN 0.162 nan 8.230 nan 0.000 0.433 203 K N 0.466 120.831 120.400 -0.059 0.000 2.063 203 K HA -0.167 4.165 4.320 0.019 0.000 0.208 203 K C 2.185 178.765 176.600 -0.034 0.000 1.048 203 K CA 1.590 57.855 56.287 -0.037 0.000 0.928 203 K CB -0.525 31.957 32.500 -0.030 0.000 0.713 203 K HN 0.311 nan 8.250 nan 0.000 0.442 204 A N 1.656 124.451 122.820 -0.043 0.000 1.902 204 A HA -0.113 4.218 4.320 0.019 0.000 0.217 204 A C 2.299 179.862 177.584 -0.035 0.000 1.181 204 A CA 1.171 53.185 52.037 -0.037 0.000 0.623 204 A CB -0.663 18.312 19.000 -0.042 0.000 0.818 204 A HN 0.200 nan 8.150 nan 0.000 0.443 205 L N -1.181 120.015 121.223 -0.044 0.000 2.261 205 L HA 0.056 4.407 4.340 0.019 0.000 0.216 205 L C 1.418 178.273 176.870 -0.025 0.000 1.114 205 L CA 0.562 55.380 54.840 -0.038 0.000 0.777 205 L CB -1.304 40.725 42.059 -0.050 0.000 0.910 205 L HN 0.704 nan 8.230 nan 0.000 0.440 206 G N -0.541 108.246 108.800 -0.022 0.000 2.746 206 G HA2 -0.170 3.801 3.960 0.019 0.000 0.685 206 G HA3 -0.170 3.801 3.960 0.019 0.000 0.685 206 G C -1.901 172.995 174.900 -0.007 0.000 1.350 206 G CA -0.295 44.798 45.100 -0.012 0.000 0.837 206 G HN 0.058 nan 8.290 nan 0.000 0.564 207 P HA 0.018 nan 4.420 nan 0.000 0.226 207 P C 1.556 178.862 177.300 0.009 0.000 1.153 207 P CA 1.826 64.931 63.100 0.009 0.000 0.777 207 P CB -0.099 31.611 31.700 0.016 0.000 0.794 208 G N -0.204 108.599 108.800 0.005 0.000 2.985 208 G HA2 0.277 4.248 3.960 0.019 0.000 0.209 208 G HA3 0.277 4.248 3.960 0.019 0.000 0.209 208 G C 0.736 175.637 174.900 0.003 0.000 1.165 208 G CA 0.236 45.339 45.100 0.006 0.000 0.776 208 G HN 0.480 nan 8.290 nan 0.000 0.541 209 A N 0.869 123.688 122.820 -0.001 0.000 2.483 209 A HA 0.517 4.848 4.320 0.019 0.000 0.238 209 A C 1.010 178.595 177.584 0.003 0.000 1.070 209 A CA 0.598 52.633 52.037 -0.004 0.000 0.770 209 A CB 0.048 19.040 19.000 -0.013 0.000 1.008 209 A HN 0.527 nan 8.150 nan 0.000 0.497 210 T N 0.093 114.649 114.554 0.003 0.000 2.927 210 T HA 0.402 4.763 4.350 0.019 0.000 0.281 210 T C 1.029 175.739 174.700 0.017 0.000 0.998 210 T CA -0.336 61.769 62.100 0.007 0.000 1.019 210 T CB 0.779 69.649 68.868 0.003 0.000 1.061 210 T HN 0.626 nan 8.240 nan 0.000 0.518 211 L N 0.535 121.768 121.223 0.017 0.000 2.042 211 L HA -0.009 4.342 4.340 0.019 0.000 0.210 211 L C 2.558 179.458 176.870 0.050 0.000 1.076 211 L CA 1.835 56.697 54.840 0.037 0.000 0.749 211 L CB -1.049 41.008 42.059 -0.002 0.000 0.893 211 L HN 0.742 nan 8.230 nan 0.000 0.432 212 E N 0.050 120.263 120.200 0.022 0.000 2.077 212 E HA -0.226 4.136 4.350 0.019 0.000 0.193 212 E C 2.109 178.724 176.600 0.025 0.000 0.989 212 E CA 1.429 57.842 56.400 0.022 0.000 0.800 212 E CB -0.047 29.657 29.700 0.007 0.000 0.746 212 E HN 0.661 nan 8.360 nan 0.000 0.452 213 E N -0.132 120.077 120.200 0.014 0.000 2.106 213 E HA -0.121 4.240 4.350 0.019 0.000 0.192 213 E C 2.190 178.785 176.600 -0.009 0.000 0.984 213 E CA 0.957 57.357 56.400 0.000 0.000 0.806 213 E CB -0.131 29.565 29.700 -0.007 0.000 0.750 213 E HN 0.258 nan 8.360 nan 0.000 0.458 214 M N -0.068 119.537 119.600 0.008 0.000 2.132 214 M HA -0.144 4.347 4.480 0.019 0.000 0.263 214 M C 2.305 178.594 176.300 -0.018 0.000 1.065 214 M CA 1.063 56.341 55.300 -0.037 0.000 1.122 214 M CB -0.180 32.453 32.600 0.054 0.000 1.365 214 M HN 0.138 nan 8.290 nan 0.000 0.411 215 M N -0.124 119.556 119.600 0.134 0.000 2.065 215 M HA -0.149 4.342 4.480 0.019 0.000 0.259 215 M C 2.257 178.601 176.300 0.074 0.000 1.069 215 M CA 1.942 57.356 55.300 0.189 0.000 1.110 215 M CB -1.721 30.962 32.600 0.139 0.000 1.328 215 M HN 0.259 nan 8.290 nan 0.000 0.405 216 T N 1.209 115.782 114.554 0.032 0.000 2.759 216 T HA -0.098 4.263 4.350 0.019 0.000 0.269 216 T C 1.846 176.534 174.700 -0.019 0.000 1.042 216 T CA 1.713 63.818 62.100 0.008 0.000 1.140 216 T CB -0.363 68.506 68.868 0.001 0.000 0.864 216 T HN 0.511 nan 8.240 nan 0.000 0.455 217 A N 0.088 122.878 122.820 -0.050 0.000 1.968 217 A HA -0.041 4.290 4.320 0.019 0.000 0.217 217 A C 2.320 179.837 177.584 -0.110 0.000 1.169 217 A CA 1.029 53.016 52.037 -0.083 0.000 0.638 217 A CB -0.744 18.191 19.000 -0.108 0.000 0.812 217 A HN 0.630 nan 8.150 nan 0.000 0.446 218 C N -0.147 119.066 119.300 -0.145 0.000 2.791 218 C HA 0.220 4.691 4.460 0.019 0.000 0.270 218 C C 1.086 176.062 174.990 -0.022 0.000 1.257 218 C CA -0.521 58.408 59.018 -0.148 0.000 1.699 218 C CB -1.651 25.877 27.740 -0.353 0.000 1.904 218 C HN 0.652 nan 8.230 nan 0.000 0.603 219 Q N 0.840 120.641 119.800 0.002 0.000 2.244 219 Q HA 0.360 4.711 4.340 0.019 0.000 0.276 219 Q C 1.182 177.190 176.000 0.014 0.000 1.122 219 Q CA 1.223 57.043 55.803 0.028 0.000 0.920 219 Q CB -0.054 28.698 28.738 0.024 0.000 1.186 219 Q HN 0.676 nan 8.270 nan 0.000 0.393 220 G N 2.416 111.231 108.800 0.024 0.000 2.231 220 G HA2 -0.229 3.742 3.960 0.019 0.000 0.206 220 G HA3 -0.229 3.742 3.960 0.019 0.000 0.206 220 G C -0.107 174.798 174.900 0.009 0.000 0.996 220 G CA -0.106 45.002 45.100 0.014 0.000 0.645 220 G HN 0.569 nan 8.290 nan 0.000 0.498 221 V N 1.611 121.529 119.914 0.006 0.000 2.446 221 V HA 0.475 4.606 4.120 0.019 0.000 0.276 221 V C 1.763 177.864 176.094 0.012 0.000 1.030 221 V CA 1.615 63.914 62.300 -0.002 0.000 1.033 221 V CB 0.399 32.209 31.823 -0.021 0.000 0.993 221 V HN 1.951 nan 8.190 nan 0.000 0.477 222 G N 3.898 112.701 108.800 0.005 0.000 2.234 222 G HA2 -0.174 3.797 3.960 0.019 0.000 0.235 222 G HA3 -0.174 3.797 3.960 0.019 0.000 0.235 222 G C 0.609 175.516 174.900 0.012 0.000 0.997 222 G CA 0.223 45.328 45.100 0.008 0.000 0.623 222 G HN 1.199 nan 8.290 nan 0.000 0.514 223 G N 0.712 109.520 108.800 0.014 0.000 2.783 223 G HA2 0.531 4.503 3.960 0.019 0.000 0.182 223 G HA3 0.531 4.503 3.960 0.019 0.000 0.182 223 G C -0.266 174.639 174.900 0.008 0.000 1.516 223 G CA 0.524 45.633 45.100 0.014 0.000 1.079 223 G HN 0.226 nan 8.290 nan 0.000 0.573 224 P HA 0.113 nan 4.420 nan 0.000 0.225 224 P C 1.052 178.360 177.300 0.013 0.000 1.148 224 P CA 1.512 64.618 63.100 0.010 0.000 0.779 224 P CB 0.094 31.799 31.700 0.008 0.000 0.780 225 G N -2.666 106.141 108.800 0.012 0.000 2.147 225 G HA2 -0.250 3.721 3.960 0.019 0.000 0.244 225 G HA3 -0.250 3.721 3.960 0.019 0.000 0.244 225 G C 0.240 175.147 174.900 0.012 0.000 1.005 225 G CA 0.065 45.173 45.100 0.013 0.000 0.713 225 G HN 0.848 nan 8.290 nan 0.000 0.515 226 H N -0.495 118.581 119.070 0.009 0.000 2.483 226 H HA 0.831 5.398 4.556 0.019 0.000 0.338 226 H C 0.535 175.867 175.328 0.007 0.000 1.152 226 H CA 0.165 56.218 56.048 0.008 0.000 1.264 226 H CB 0.865 30.631 29.762 0.007 0.000 1.510 226 H HN 0.591 nan 8.280 nan 0.000 0.530 227 K N 1.638 122.042 120.400 0.006 0.000 2.401 227 K HA 0.433 4.764 4.320 0.019 0.000 0.278 227 K C 0.335 176.937 176.600 0.004 0.000 1.018 227 K CA 0.186 56.476 56.287 0.005 0.000 0.981 227 K CB 0.269 32.772 32.500 0.005 0.000 0.933 227 K HN 0.863 nan 8.250 nan 0.000 0.477 228 A N 5.674 128.496 122.820 0.004 0.000 2.535 228 A HA 0.037 4.368 4.320 0.019 0.000 0.290 228 A C -0.202 177.383 177.584 0.003 0.000 1.270 228 A CA 0.018 52.057 52.037 0.003 0.000 0.937 228 A CB -0.277 18.724 19.000 0.003 0.000 1.096 228 A HN 0.771 nan 8.150 nan 0.000 0.534 229 R N 2.825 123.327 120.500 0.003 0.000 2.459 229 R HA 0.200 4.552 4.340 0.019 0.000 0.301 229 R C 0.017 176.318 176.300 0.002 0.000 1.286 229 R CA -0.266 55.836 56.100 0.002 0.000 1.046 229 R CB -0.159 30.142 30.300 0.002 0.000 1.071 229 R HN 0.557 nan 8.270 nan 0.000 0.512 230 V N 2.478 122.393 119.914 0.002 0.000 3.546 230 V HA 0.512 4.644 4.120 0.019 0.000 0.296 230 V C 1.084 177.179 176.094 0.001 0.000 1.082 230 V CA 0.164 62.465 62.300 0.002 0.000 1.086 230 V CB 0.913 32.736 31.823 0.002 0.000 1.174 230 V HN 0.673 nan 8.190 nan 0.000 0.464 231 L N 0.000 121.224 121.223 0.001 0.000 2.949 231 L HA 0.000 4.351 4.340 0.019 0.000 0.249 231 L CA 0.000 nan 54.840 nan 0.000 0.813 231 L CB 0.000 nan 42.059 nan 0.000 0.961 231 L HN 0.000 nan 8.230 nan 0.000 0.502