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 1kcq_1_A DATA FIRST_RESID 158 DATA SEQUENCE VVQRLFQVKG RRVVRATEVP VSWESFNNGD cFILDLGNNI HQWcGSNSNR DATA SEQUENCE YERLKATQVS KGIRDNERSG RARVHVSEEG TEPEAMLQVL GPKPALPAGT DATA SEQUENCE EDTA 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 158 V HA 0.000 nan 4.120 nan 0.000 0.244 158 V C 0.000 176.107 176.094 0.021 0.000 1.182 158 V CA 0.000 nan 62.300 nan 0.000 1.235 158 V CB 0.000 nan 31.823 nan 0.000 1.184 159 V N 1.109 121.041 119.914 0.030 0.000 2.680 159 V HA 0.785 4.935 4.120 0.051 0.000 0.309 159 V C -0.572 175.544 176.094 0.036 0.000 1.052 159 V CA -0.526 61.794 62.300 0.034 0.000 0.908 159 V CB 1.554 33.406 31.823 0.049 0.000 1.001 159 V HN 0.896 nan 8.190 nan 0.000 0.431 160 Q N 4.476 124.291 119.800 0.024 0.000 2.650 160 Q HA 0.524 4.895 4.340 0.051 0.000 0.239 160 Q C -1.093 174.908 176.000 0.002 0.000 0.893 160 Q CA -0.448 55.365 55.803 0.016 0.000 0.755 160 Q CB 2.405 31.139 28.738 -0.007 0.000 1.349 160 Q HN 0.669 nan 8.270 nan 0.000 0.461 161 R N 1.202 121.717 120.500 0.026 0.000 2.837 161 R HA 0.702 5.073 4.340 0.051 0.000 0.271 161 R C -1.448 174.859 176.300 0.013 0.000 0.993 161 R CA -1.122 54.962 56.100 -0.028 0.000 0.931 161 R CB 1.953 32.227 30.300 -0.043 0.000 1.206 161 R HN 0.284 nan 8.270 nan 0.000 0.474 162 L N 1.853 123.024 121.223 -0.087 0.000 2.409 162 L HA 0.555 4.926 4.340 0.051 0.000 0.272 162 L C -1.783 175.045 176.870 -0.069 0.000 0.980 162 L CA -0.375 54.473 54.840 0.012 0.000 0.826 162 L CB 1.454 43.505 42.059 -0.014 0.000 1.268 162 L HN 0.444 nan 8.230 nan 0.000 0.407 163 F N 2.676 122.641 119.950 0.024 0.000 2.480 163 F HA 0.561 5.116 4.527 0.047 0.000 0.329 163 F C 0.181 175.943 175.800 -0.063 0.000 1.091 163 F CA -0.421 57.574 58.000 -0.008 0.000 0.972 163 F CB 1.737 40.724 39.000 -0.023 0.000 1.150 163 F HN 0.483 nan 8.300 nan 0.000 0.467 164 Q N 2.242 122.068 119.800 0.044 0.000 2.278 164 Q HA 0.603 4.974 4.340 0.051 0.000 0.257 164 Q C -1.721 174.135 176.000 -0.240 0.000 0.928 164 Q CA -0.530 55.079 55.803 -0.323 0.000 0.932 164 Q CB 1.487 30.136 28.738 -0.150 0.000 1.221 164 Q HN 0.588 nan 8.270 nan 0.000 0.434 165 V N 5.486 125.173 119.914 -0.378 0.000 2.293 165 V HA 0.423 4.574 4.120 0.051 0.000 0.275 165 V C -0.432 175.550 176.094 -0.187 0.000 1.021 165 V CA -0.490 61.696 62.300 -0.190 0.000 0.815 165 V CB 0.983 32.721 31.823 -0.142 0.000 1.025 165 V HN 0.706 nan 8.190 nan 0.000 0.448 166 K N 3.268 123.602 120.400 -0.110 0.000 2.422 166 K HA 0.846 5.196 4.320 0.051 0.000 0.251 166 K C -0.259 176.328 176.600 -0.022 0.000 0.933 166 K CA -0.014 56.234 56.287 -0.065 0.000 0.798 166 K CB 2.473 34.937 32.500 -0.060 0.000 1.238 166 K HN 0.892 nan 8.250 nan 0.000 0.428 167 G N 1.904 110.706 108.800 0.003 0.000 2.361 167 G HA2 0.051 4.041 3.960 0.051 0.000 0.305 167 G HA3 0.051 4.041 3.960 0.051 0.000 0.305 167 G C -1.045 173.877 174.900 0.038 0.000 1.367 167 G CA -0.194 44.911 45.100 0.008 0.000 0.951 167 G HN 0.683 nan 8.290 nan 0.000 0.615 168 R N -1.298 119.204 120.500 0.004 0.000 4.142 168 R HA 0.282 4.653 4.340 0.051 0.000 0.135 168 R C 2.598 178.791 176.300 -0.179 0.000 0.823 168 R CA 1.090 57.191 56.100 0.001 0.000 0.963 168 R CB -0.346 29.986 30.300 0.053 0.000 1.474 168 R HN 0.529 nan 8.270 nan 0.000 0.460 169 R N 0.540 120.969 120.500 -0.119 0.000 2.075 169 R HA 0.018 4.388 4.340 0.051 0.000 0.230 169 R C 0.540 176.743 176.300 -0.161 0.000 1.140 169 R CA 1.724 57.737 56.100 -0.146 0.000 0.928 169 R CB -0.987 29.265 30.300 -0.080 0.000 0.834 169 R HN 0.270 nan 8.270 nan 0.000 0.429 170 V N -0.826 119.027 119.914 -0.102 0.000 2.444 170 V HA 0.739 4.890 4.120 0.051 0.000 0.294 170 V C -0.423 175.636 176.094 -0.058 0.000 1.022 170 V CA -1.142 61.108 62.300 -0.083 0.000 0.850 170 V CB 1.987 33.777 31.823 -0.055 0.000 0.992 170 V HN 0.099 nan 8.190 nan 0.000 0.426 171 V N 6.163 126.046 119.914 -0.052 0.000 2.407 171 V HA 0.600 4.750 4.120 0.051 0.000 0.278 171 V C 0.420 176.502 176.094 -0.021 0.000 1.037 171 V CA -0.372 61.913 62.300 -0.024 0.000 0.900 171 V CB 1.208 33.032 31.823 0.001 0.000 0.983 171 V HN 0.993 nan 8.190 nan 0.000 0.459 172 R N 2.721 123.211 120.500 -0.017 0.000 2.740 172 R HA 0.823 5.194 4.340 0.051 0.000 0.282 172 R C -0.707 175.592 176.300 -0.002 0.000 0.969 172 R CA -0.666 55.430 56.100 -0.006 0.000 0.918 172 R CB 2.242 32.542 30.300 -0.000 0.000 1.175 172 R HN 0.764 nan 8.270 nan 0.000 0.464 173 A N 1.590 124.426 122.820 0.027 0.000 2.287 173 A HA 0.573 4.924 4.320 0.051 0.000 0.317 173 A C -0.746 176.945 177.584 0.179 0.000 1.220 173 A CA -0.459 51.626 52.037 0.078 0.000 0.835 173 A CB 1.127 20.146 19.000 0.031 0.000 1.180 173 A HN 0.597 nan 8.150 nan 0.000 0.500 174 T N 2.161 116.808 114.554 0.154 0.000 2.886 174 T HA 0.343 4.724 4.350 0.051 0.000 0.292 174 T C -0.433 174.256 174.700 -0.019 0.000 1.012 174 T CA -0.554 61.596 62.100 0.083 0.000 0.982 174 T CB 1.401 70.284 68.868 0.024 0.000 1.018 174 T HN 0.700 nan 8.240 nan 0.000 0.451 175 E N 1.768 121.848 120.200 -0.199 0.000 2.384 175 E HA 0.386 4.767 4.350 0.051 0.000 0.266 175 E C 0.084 176.580 176.600 -0.173 0.000 1.012 175 E CA -0.335 55.834 56.400 -0.384 0.000 0.901 175 E CB 0.785 30.193 29.700 -0.486 0.000 0.967 175 E HN 0.485 nan 8.360 nan 0.000 0.435 176 V N 0.537 120.368 119.914 -0.139 0.000 3.141 176 V HA 0.580 4.731 4.120 0.051 0.000 0.312 176 V C -2.653 173.401 176.094 -0.067 0.000 1.157 176 V CA -2.803 59.462 62.300 -0.058 0.000 1.041 176 V CB 1.292 33.124 31.823 0.015 0.000 1.071 176 V HN 0.459 nan 8.190 nan 0.000 0.441 177 P HA 0.186 nan 4.420 nan 0.000 0.265 177 P C -0.342 176.930 177.300 -0.046 0.000 1.193 177 P CA 0.001 63.076 63.100 -0.042 0.000 0.765 177 P CB 0.478 32.164 31.700 -0.023 0.000 0.823 178 V N 3.423 123.302 119.914 -0.059 0.000 2.341 178 V HA 0.274 4.424 4.120 0.051 0.000 0.248 178 V C 0.633 176.673 176.094 -0.090 0.000 1.107 178 V CA 0.909 63.165 62.300 -0.072 0.000 1.069 178 V CB -0.947 30.831 31.823 -0.074 0.000 1.177 178 V HN 0.675 nan 8.190 nan 0.000 0.492 179 S N 3.067 118.714 115.700 -0.087 0.000 2.552 179 S HA 0.337 4.838 4.470 0.051 0.000 0.272 179 S C -0.187 174.373 174.600 -0.066 0.000 1.150 179 S CA -0.712 57.428 58.200 -0.101 0.000 0.849 179 S CB 0.825 64.012 63.200 -0.023 0.000 1.113 179 S HN 0.519 nan 8.310 nan 0.000 0.458 180 W N 1.617 122.846 121.300 -0.118 0.000 2.421 180 W HA 0.022 4.709 4.660 0.045 0.000 0.270 180 W C 2.050 178.511 176.519 -0.097 0.000 1.233 180 W CA 0.507 57.701 57.345 -0.251 0.000 1.226 180 W CB 0.167 29.418 29.460 -0.349 0.000 1.121 180 W HN 0.713 nan 8.180 nan 0.000 0.579 181 E N -0.268 120.025 120.200 0.156 0.000 2.333 181 E HA -0.131 4.249 4.350 0.051 0.000 0.198 181 E C 1.890 178.540 176.600 0.083 0.000 1.007 181 E CA 1.058 57.516 56.400 0.097 0.000 0.845 181 E CB -0.359 29.376 29.700 0.060 0.000 0.766 181 E HN 0.204 nan 8.360 nan 0.000 0.507 182 S N 0.003 115.750 115.700 0.078 0.000 2.470 182 S HA 0.059 4.560 4.470 0.051 0.000 0.225 182 S C 0.632 175.144 174.600 -0.147 0.000 1.006 182 S CA 0.059 58.268 58.200 0.016 0.000 0.934 182 S CB -0.014 63.175 63.200 -0.018 0.000 0.778 182 S HN 0.105 nan 8.310 nan 0.000 0.517 183 F N 2.840 122.493 119.950 -0.494 0.000 2.406 183 F HA 0.368 4.925 4.527 0.049 0.000 0.327 183 F C 0.707 176.364 175.800 -0.238 0.000 1.153 183 F CA -0.567 56.889 58.000 -0.906 0.000 1.218 183 F CB 0.611 39.146 39.000 -0.774 0.000 1.215 183 F HN 0.206 nan 8.300 nan 0.000 0.570 184 N N -1.277 117.543 118.700 0.199 0.000 2.708 184 N HA 0.224 4.994 4.740 0.051 0.000 0.257 184 N C -1.466 174.369 175.510 0.543 0.000 1.373 184 N CA -1.001 52.258 53.050 0.347 0.000 0.843 184 N CB 0.739 39.413 38.487 0.313 0.000 1.503 184 N HN 0.472 nan 8.380 nan 0.000 0.504 185 N N -1.572 117.367 118.700 0.398 0.000 2.383 185 N HA 0.142 4.913 4.740 0.051 0.000 0.192 185 N C 0.693 176.369 175.510 0.276 0.000 1.141 185 N CA 0.246 53.528 53.050 0.386 0.000 0.851 185 N CB 0.266 38.897 38.487 0.241 0.000 0.976 185 N HN 0.730 nan 8.380 nan 0.000 0.465 186 G N -0.878 108.087 108.800 0.276 0.000 2.939 186 G HA2 0.040 4.031 3.960 0.051 0.000 0.216 186 G HA3 0.040 4.031 3.960 0.051 0.000 0.216 186 G C 0.031 175.025 174.900 0.157 0.000 1.125 186 G CA -0.027 45.180 45.100 0.179 0.000 0.766 186 G HN 0.104 nan 8.290 nan 0.000 0.541 187 D N -1.021 119.518 120.400 0.232 0.000 2.654 187 D HA 0.546 5.216 4.640 0.051 0.000 0.255 187 D C -0.562 175.804 176.300 0.110 0.000 1.101 187 D CA -0.364 53.685 54.000 0.081 0.000 1.116 187 D CB 1.448 42.200 40.800 -0.080 0.000 1.348 187 D HN -0.057 nan 8.370 nan 0.000 0.609 188 c N 0.124 118.647 118.600 -0.128 0.000 2.454 188 c HA 0.715 5.315 4.570 0.051 0.000 0.336 188 c C -0.691 173.150 174.090 -0.416 0.000 1.189 188 c CA -0.566 55.754 56.329 -0.016 0.000 1.877 188 c CB 0.114 42.624 42.510 -0.000 0.000 2.348 188 c HN 0.373 nan 8.230 nan 0.000 0.508 189 F N 1.183 121.264 119.950 0.220 0.000 2.578 189 F HA 0.674 5.226 4.527 0.041 0.000 0.311 189 F C -0.107 175.774 175.800 0.135 0.000 1.094 189 F CA -0.669 57.340 58.000 0.015 0.000 0.923 189 F CB 1.107 39.784 39.000 -0.538 0.000 1.230 189 F HN 0.246 nan 8.300 nan 0.000 0.450 190 I N 4.115 124.843 120.570 0.263 0.000 2.420 190 I HA 0.279 4.479 4.170 0.051 0.000 0.282 190 I C -1.288 175.014 176.117 0.308 0.000 1.019 190 I CA -0.723 60.731 61.300 0.256 0.000 1.130 190 I CB 1.726 39.788 38.000 0.104 0.000 1.262 190 I HN 0.314 nan 8.210 nan 0.000 0.454 191 L N 6.615 128.019 121.223 0.301 0.000 2.268 191 L HA 0.392 4.763 4.340 0.051 0.000 0.289 191 L C -0.298 176.725 176.870 0.255 0.000 1.064 191 L CA 0.117 55.103 54.840 0.244 0.000 0.824 191 L CB 0.515 42.683 42.059 0.181 0.000 1.202 191 L HN 0.418 nan 8.230 nan 0.000 0.433 192 D N 4.776 125.315 120.400 0.231 0.000 2.347 192 D HA 0.200 4.871 4.640 0.051 0.000 0.235 192 D C 0.173 176.563 176.300 0.151 0.000 1.149 192 D CA 0.044 54.162 54.000 0.198 0.000 0.850 192 D CB 0.748 41.694 40.800 0.244 0.000 1.061 192 D HN 0.621 nan 8.370 nan 0.000 0.487 193 L N 3.518 124.833 121.223 0.153 0.000 2.965 193 L HA 0.377 4.748 4.340 0.051 0.000 0.254 193 L C 1.628 178.553 176.870 0.093 0.000 1.220 193 L CA -0.122 54.789 54.840 0.119 0.000 1.023 193 L CB -0.119 42.029 42.059 0.149 0.000 1.355 193 L HN 0.737 nan 8.230 nan 0.000 0.545 194 G N 1.101 109.951 108.800 0.085 0.000 4.269 194 G HA2 -0.364 3.627 3.960 0.051 0.000 0.290 194 G HA3 -0.364 3.627 3.960 0.051 0.000 0.290 194 G C 0.859 175.792 174.900 0.056 0.000 1.570 194 G CA 0.366 45.503 45.100 0.063 0.000 1.072 194 G HN 0.336 nan 8.290 nan 0.000 0.681 195 N N 2.645 121.379 118.700 0.058 0.000 2.457 195 N HA 0.069 4.840 4.740 0.051 0.000 0.180 195 N C 0.270 175.820 175.510 0.068 0.000 1.050 195 N CA 0.875 53.956 53.050 0.052 0.000 0.906 195 N CB -0.102 38.416 38.487 0.052 0.000 0.968 195 N HN 0.583 nan 8.380 nan 0.000 0.445 196 N N 0.346 119.105 118.700 0.099 0.000 2.249 196 N HA 0.387 5.158 4.740 0.051 0.000 0.296 196 N C -0.973 174.596 175.510 0.100 0.000 1.051 196 N CA -0.360 52.769 53.050 0.132 0.000 0.815 196 N CB 2.494 41.114 38.487 0.222 0.000 1.487 196 N HN -0.103 nan 8.380 nan 0.000 0.475 197 I N 1.964 122.541 120.570 0.013 0.000 2.418 197 I HA 0.199 4.399 4.170 0.051 0.000 0.287 197 I C -0.453 175.630 176.117 -0.057 0.000 1.008 197 I CA -0.588 60.728 61.300 0.027 0.000 1.104 197 I CB 1.466 39.468 38.000 0.003 0.000 1.264 197 I HN 0.271 nan 8.210 nan 0.000 0.438 198 H N 6.290 125.485 119.070 0.207 0.000 2.597 198 H HA 0.214 4.799 4.556 0.050 0.000 0.303 198 H C -0.614 174.867 175.328 0.256 0.000 1.057 198 H CA -0.314 55.881 56.048 0.245 0.000 1.261 198 H CB 1.645 31.538 29.762 0.217 0.000 1.397 198 H HN 0.550 nan 8.280 nan 0.000 0.461 199 Q N 4.435 124.412 119.800 0.294 0.000 2.349 199 Q HA 0.114 4.484 4.340 0.051 0.000 0.254 199 Q C -1.149 175.084 176.000 0.387 0.000 0.980 199 Q CA -0.740 55.226 55.803 0.271 0.000 0.924 199 Q CB 0.785 29.605 28.738 0.136 0.000 1.209 199 Q HN 0.594 nan 8.270 nan 0.000 0.445 200 W N 5.307 126.767 121.300 0.268 0.000 2.587 200 W HA 0.539 5.222 4.660 0.039 0.000 0.324 200 W C -1.579 175.116 176.519 0.293 0.000 1.040 200 W CA -0.484 57.053 57.345 0.320 0.000 1.222 200 W CB 1.128 30.881 29.460 0.489 0.000 1.381 200 W HN 0.607 nan 8.180 nan 0.000 0.483 201 c N 4.961 123.395 118.600 -0.278 0.000 2.455 201 c HA 0.755 5.356 4.570 0.051 0.000 0.320 201 c C 1.041 174.661 174.090 -0.783 0.000 1.226 201 c CA -0.518 55.639 56.329 -0.285 0.000 1.569 201 c CB 0.733 43.164 42.510 -0.132 0.000 2.200 201 c HN 0.881 nan 8.230 nan 0.000 0.491 202 G N 1.744 110.300 108.800 -0.406 0.000 2.594 202 G HA2 0.334 4.325 3.960 0.051 0.000 0.243 202 G HA3 0.334 4.325 3.960 0.051 0.000 0.243 202 G C 0.979 175.772 174.900 -0.178 0.000 1.229 202 G CA 0.356 45.283 45.100 -0.287 0.000 0.843 202 G HN 0.977 nan 8.290 nan 0.000 0.578 203 S N 0.593 116.234 115.700 -0.099 0.000 2.419 203 S HA -0.133 4.368 4.470 0.051 0.000 0.233 203 S C 1.385 175.972 174.600 -0.022 0.000 1.016 203 S CA 1.036 59.199 58.200 -0.062 0.000 0.974 203 S CB -0.050 63.136 63.200 -0.023 0.000 0.786 203 S HN 0.544 nan 8.310 nan 0.000 0.492 204 N N 2.142 120.854 118.700 0.020 0.000 2.251 204 N HA 0.153 4.924 4.740 0.051 0.000 0.217 204 N C 0.055 175.584 175.510 0.032 0.000 1.124 204 N CA 0.320 53.387 53.050 0.030 0.000 0.843 204 N CB 0.415 38.934 38.487 0.053 0.000 1.024 204 N HN 0.626 nan 8.380 nan 0.000 0.501 205 S N 1.045 116.755 115.700 0.018 0.000 2.584 205 S HA 0.175 4.676 4.470 0.051 0.000 0.270 205 S C 0.415 175.010 174.600 -0.008 0.000 1.346 205 S CA -0.750 57.460 58.200 0.016 0.000 1.018 205 S CB 0.692 63.892 63.200 0.000 0.000 0.899 205 S HN 0.425 nan 8.310 nan 0.000 0.542 206 N N 0.231 118.931 118.700 -0.001 0.000 2.485 206 N HA 0.355 5.126 4.740 0.051 0.000 0.280 206 N C 0.603 176.062 175.510 -0.084 0.000 1.205 206 N CA -1.148 51.883 53.050 -0.033 0.000 0.959 206 N CB 0.584 39.083 38.487 0.018 0.000 1.206 206 N HN 0.655 nan 8.380 nan 0.000 0.545 207 R N -0.778 119.598 120.500 -0.206 0.000 2.096 207 R HA -0.100 4.271 4.340 0.051 0.000 0.235 207 R C 1.110 177.278 176.300 -0.219 0.000 1.127 207 R CA 1.535 57.480 56.100 -0.259 0.000 0.968 207 R CB -0.427 29.646 30.300 -0.378 0.000 0.861 207 R HN 0.711 nan 8.270 nan 0.000 0.440 208 Y N -0.030 120.258 120.300 -0.019 0.000 2.181 208 Y HA -0.195 4.377 4.550 0.037 0.000 0.288 208 Y C 2.209 178.092 175.900 -0.028 0.000 1.146 208 Y CA 1.375 59.462 58.100 -0.021 0.000 1.164 208 Y CB -0.056 38.393 38.460 -0.018 0.000 0.982 208 Y HN 0.176 nan 8.280 nan 0.000 0.515 209 E N 0.080 120.344 120.200 0.107 0.000 2.072 209 E HA -0.178 4.203 4.350 0.051 0.000 0.191 209 E C 2.239 178.841 176.600 0.003 0.000 0.985 209 E CA 0.840 57.261 56.400 0.035 0.000 0.801 209 E CB -0.136 29.571 29.700 0.012 0.000 0.750 209 E HN 0.417 nan 8.360 nan 0.000 0.452 210 R N 0.439 120.931 120.500 -0.012 0.000 2.081 210 R HA -0.105 4.265 4.340 0.051 0.000 0.235 210 R C 2.483 178.773 176.300 -0.016 0.000 1.131 210 R CA 0.932 57.018 56.100 -0.023 0.000 0.960 210 R CB -0.352 29.923 30.300 -0.043 0.000 0.856 210 R HN 0.179 nan 8.270 nan 0.000 0.436 211 L N 0.559 121.776 121.223 -0.009 0.000 2.012 211 L HA -0.211 4.159 4.340 0.051 0.000 0.210 211 L C 2.452 179.322 176.870 -0.000 0.000 1.073 211 L CA 1.334 56.174 54.840 0.000 0.000 0.748 211 L CB -0.290 41.784 42.059 0.026 0.000 0.891 211 L HN 0.018 nan 8.230 nan 0.000 0.431 212 K N 0.014 120.420 120.400 0.009 0.000 2.097 212 K HA -0.088 4.263 4.320 0.051 0.000 0.205 212 K C 2.035 178.611 176.600 -0.039 0.000 1.050 212 K CA 1.269 57.548 56.287 -0.012 0.000 0.938 212 K CB -0.322 32.175 32.500 -0.006 0.000 0.718 212 K HN 0.274 nan 8.250 nan 0.000 0.442 213 A N -0.386 122.414 122.820 -0.033 0.000 1.902 213 A HA -0.162 4.189 4.320 0.051 0.000 0.217 213 A C 2.206 179.765 177.584 -0.042 0.000 1.181 213 A CA 2.253 54.266 52.037 -0.040 0.000 0.623 213 A CB -1.038 17.957 19.000 -0.009 0.000 0.818 213 A HN 0.365 nan 8.150 nan 0.000 0.443 214 T N 0.007 114.543 114.554 -0.030 0.000 2.708 214 T HA -0.170 4.210 4.350 0.051 0.000 0.266 214 T C 2.087 176.759 174.700 -0.047 0.000 1.037 214 T CA 1.691 63.772 62.100 -0.032 0.000 1.146 214 T CB -0.268 68.585 68.868 -0.025 0.000 0.865 214 T HN 0.608 nan 8.240 nan 0.000 0.435 215 Q N 0.216 119.989 119.800 -0.046 0.000 2.050 215 Q HA -0.085 4.285 4.340 0.051 0.000 0.202 215 Q C 2.580 178.530 176.000 -0.083 0.000 0.980 215 Q CA 1.266 57.037 55.803 -0.053 0.000 0.840 215 Q CB -0.386 28.327 28.738 -0.042 0.000 0.898 215 Q HN 0.367 nan 8.270 nan 0.000 0.424 216 V N 0.456 120.301 119.914 -0.114 0.000 2.358 216 V HA -0.226 3.924 4.120 0.051 0.000 0.246 216 V C 2.197 178.173 176.094 -0.196 0.000 1.047 216 V CA 1.867 64.052 62.300 -0.192 0.000 1.035 216 V CB -0.504 31.148 31.823 -0.285 0.000 0.658 216 V HN 0.278 nan 8.190 nan 0.000 0.452 217 S N -0.219 115.397 115.700 -0.141 0.000 2.368 217 S HA -0.201 4.299 4.470 0.051 0.000 0.225 217 S C 1.963 176.512 174.600 -0.085 0.000 1.030 217 S CA 1.476 59.613 58.200 -0.104 0.000 0.999 217 S CB -0.267 62.899 63.200 -0.056 0.000 0.844 217 S HN 0.594 nan 8.310 nan 0.000 0.459 218 K N 0.730 121.086 120.400 -0.074 0.000 2.217 218 K HA 0.033 4.383 4.320 0.051 0.000 0.202 218 K C 2.354 178.918 176.600 -0.060 0.000 1.051 218 K CA 0.847 57.097 56.287 -0.061 0.000 0.952 218 K CB -0.377 32.092 32.500 -0.051 0.000 0.736 218 K HN 0.410 nan 8.250 nan 0.000 0.453 219 G N 1.684 110.440 108.800 -0.073 0.000 2.402 219 G HA2 -0.208 3.783 3.960 0.051 0.000 0.216 219 G HA3 -0.208 3.783 3.960 0.051 0.000 0.216 219 G C 1.509 176.371 174.900 -0.063 0.000 1.162 219 G CA 0.526 45.586 45.100 -0.067 0.000 0.777 219 G HN 0.105 nan 8.290 nan 0.000 0.539 220 I N 0.170 120.689 120.570 -0.085 0.000 2.179 220 I HA -0.153 4.048 4.170 0.051 0.000 0.242 220 I C 2.822 178.920 176.117 -0.032 0.000 1.088 220 I CA 1.281 62.547 61.300 -0.056 0.000 1.357 220 I CB -0.276 37.683 38.000 -0.069 0.000 1.051 220 I HN 0.119 nan 8.210 nan 0.000 0.409 221 R N 1.024 121.500 120.500 -0.041 0.000 2.080 221 R HA -0.211 4.160 4.340 0.051 0.000 0.236 221 R C 1.731 178.015 176.300 -0.027 0.000 1.137 221 R CA 2.317 58.397 56.100 -0.034 0.000 0.943 221 R CB -0.157 30.114 30.300 -0.048 0.000 0.846 221 R HN 0.333 nan 8.270 nan 0.000 0.431 222 D N -0.422 119.960 120.400 -0.030 0.000 2.216 222 D HA -0.045 4.626 4.640 0.051 0.000 0.208 222 D C 1.389 177.679 176.300 -0.017 0.000 0.960 222 D CA 0.781 54.767 54.000 -0.023 0.000 0.861 222 D CB -0.217 40.567 40.800 -0.026 0.000 0.985 222 D HN 0.281 nan 8.370 nan 0.000 0.493 223 N N 0.780 119.469 118.700 -0.019 0.000 2.336 223 N HA -0.028 4.743 4.740 0.051 0.000 0.177 223 N C 1.396 176.903 175.510 -0.005 0.000 1.018 223 N CA 0.594 53.637 53.050 -0.012 0.000 0.878 223 N CB 0.083 38.561 38.487 -0.015 0.000 0.997 223 N HN 0.353 nan 8.380 nan 0.000 0.433 224 E N -0.043 120.155 120.200 -0.003 0.000 2.364 224 E HA 0.178 4.558 4.350 0.051 0.000 0.196 224 E C 0.920 177.525 176.600 0.010 0.000 0.990 224 E CA 0.216 56.621 56.400 0.009 0.000 0.886 224 E CB 0.490 30.202 29.700 0.020 0.000 0.866 224 E HN 0.102 nan 8.360 nan 0.000 0.493 225 R N 0.076 120.578 120.500 0.003 0.000 2.476 225 R HA 0.241 4.611 4.340 0.051 0.000 0.276 225 R C 0.224 176.524 176.300 -0.000 0.000 0.941 225 R CA -0.050 56.053 56.100 0.005 0.000 1.088 225 R CB 0.784 31.086 30.300 0.004 0.000 1.216 225 R HN -0.100 nan 8.270 nan 0.000 0.533 226 S N 0.316 116.015 115.700 -0.003 0.000 3.641 226 S HA -0.189 4.312 4.470 0.051 0.000 0.346 226 S C 1.025 175.621 174.600 -0.008 0.000 1.074 226 S CA 1.103 59.300 58.200 -0.005 0.000 1.026 226 S CB -1.392 61.807 63.200 -0.002 0.000 0.908 226 S HN 0.798 nan 8.310 nan 0.000 0.479 227 G N 0.507 109.299 108.800 -0.013 0.000 2.184 227 G HA2 -0.333 3.658 3.960 0.051 0.000 0.264 227 G HA3 -0.333 3.658 3.960 0.051 0.000 0.264 227 G C 0.097 174.987 174.900 -0.016 0.000 0.975 227 G CA 0.430 45.520 45.100 -0.017 0.000 0.642 227 G HN 0.666 nan 8.290 nan 0.000 0.536 228 R N 0.456 120.950 120.500 -0.009 0.000 4.141 228 R HA 0.591 4.961 4.340 0.051 0.000 0.281 228 R C 0.418 176.716 176.300 -0.003 0.000 1.608 228 R CA 0.723 56.820 56.100 -0.005 0.000 1.426 228 R CB 0.238 30.539 30.300 0.002 0.000 1.432 228 R HN 0.721 nan 8.270 nan 0.000 0.708 229 A N 0.800 123.611 122.820 -0.016 0.000 2.606 229 A HA 0.551 4.901 4.320 0.051 0.000 0.293 229 A C -1.252 176.296 177.584 -0.059 0.000 1.082 229 A CA -0.846 51.179 52.037 -0.019 0.000 0.685 229 A CB 1.601 20.594 19.000 -0.012 0.000 1.284 229 A HN 0.401 nan 8.150 nan 0.000 0.408 230 R N 0.948 121.395 120.500 -0.089 0.000 2.445 230 R HA 0.650 5.021 4.340 0.051 0.000 0.308 230 R C -1.521 174.555 176.300 -0.373 0.000 0.961 230 R CA -0.391 55.573 56.100 -0.226 0.000 0.862 230 R CB 1.599 31.750 30.300 -0.250 0.000 1.144 230 R HN 0.531 nan 8.270 nan 0.000 0.447 231 V N 5.062 124.759 119.914 -0.363 0.000 2.432 231 V HA 0.268 4.419 4.120 0.051 0.000 0.275 231 V C -0.228 175.589 176.094 -0.460 0.000 1.043 231 V CA -0.434 61.681 62.300 -0.308 0.000 0.925 231 V CB 1.239 32.971 31.823 -0.151 0.000 0.985 231 V HN 0.747 nan 8.190 nan 0.000 0.466 232 H N 3.611 122.590 119.070 -0.151 0.000 2.539 232 H HA 0.454 5.040 4.556 0.050 0.000 0.332 232 H C -0.760 174.587 175.328 0.032 0.000 1.031 232 H CA -0.492 55.504 56.048 -0.086 0.000 1.206 232 H CB 1.982 31.629 29.762 -0.192 0.000 1.446 232 H HN 0.381 nan 8.280 nan 0.000 0.496 233 V N 3.644 123.647 119.914 0.147 0.000 2.407 233 V HA 0.319 4.470 4.120 0.051 0.000 0.278 233 V C 0.449 176.644 176.094 0.168 0.000 1.037 233 V CA -0.331 62.053 62.300 0.139 0.000 0.900 233 V CB 1.216 33.078 31.823 0.065 0.000 0.983 233 V HN 0.936 nan 8.190 nan 0.000 0.459 234 S N 3.617 119.435 115.700 0.196 0.000 2.720 234 S HA 0.912 5.412 4.470 0.051 0.000 0.287 234 S C -1.002 173.584 174.600 -0.023 0.000 1.168 234 S CA -0.773 57.526 58.200 0.165 0.000 0.832 234 S CB 2.763 66.146 63.200 0.306 0.000 1.166 234 S HN 0.881 nan 8.310 nan 0.000 0.493 235 E N -0.431 119.692 120.200 -0.128 0.000 2.454 235 E HA 0.477 4.858 4.350 0.051 0.000 0.279 235 E C -1.350 175.075 176.600 -0.291 0.000 1.029 235 E CA -1.003 55.079 56.400 -0.529 0.000 0.831 235 E CB 0.594 30.101 29.700 -0.322 0.000 1.405 235 E HN 0.573 nan 8.360 nan 0.000 0.463 236 E N -0.111 119.861 120.200 -0.381 0.000 2.729 236 E HA 0.189 4.569 4.350 0.051 0.000 0.246 236 E C 0.761 177.413 176.600 0.087 0.000 0.984 236 E CA 2.203 58.672 56.400 0.114 0.000 0.951 236 E CB -0.306 29.452 29.700 0.096 0.000 0.914 236 E HN 0.868 nan 8.360 nan 0.000 0.509 237 G N 3.077 111.964 108.800 0.146 0.000 2.232 237 G HA2 -0.293 3.698 3.960 0.051 0.000 0.226 237 G HA3 -0.293 3.698 3.960 0.051 0.000 0.226 237 G C 0.771 175.722 174.900 0.085 0.000 0.996 237 G CA 0.448 45.594 45.100 0.078 0.000 0.626 237 G HN 0.962 nan 8.290 nan 0.000 0.509 238 T N -0.653 113.974 114.554 0.122 0.000 3.228 238 T HA 0.527 4.908 4.350 0.051 0.000 0.278 238 T C 0.223 175.033 174.700 0.182 0.000 1.014 238 T CA 0.424 62.595 62.100 0.118 0.000 0.904 238 T CB 0.651 69.571 68.868 0.087 0.000 1.110 238 T HN 0.277 nan 8.240 nan 0.000 0.541 239 E N 3.553 123.904 120.200 0.253 0.000 2.480 239 E HA 0.278 4.659 4.350 0.051 0.000 0.258 239 E C -2.336 174.358 176.600 0.157 0.000 0.984 239 E CA -1.085 55.489 56.400 0.290 0.000 0.930 239 E CB 0.019 29.902 29.700 0.304 0.000 0.936 239 E HN 0.359 nan 8.360 nan 0.000 0.466 240 P HA 0.004 nan 4.420 nan 0.000 0.272 240 P C -0.030 177.264 177.300 -0.010 0.000 1.230 240 P CA -0.143 62.985 63.100 0.047 0.000 0.788 240 P CB 0.661 32.393 31.700 0.053 0.000 0.949 241 E N 0.979 121.173 120.200 -0.010 0.000 2.265 241 E HA -0.169 4.211 4.350 0.051 0.000 0.196 241 E C 1.868 178.431 176.600 -0.062 0.000 0.996 241 E CA 1.182 57.570 56.400 -0.020 0.000 0.832 241 E CB -0.338 29.357 29.700 -0.008 0.000 0.756 241 E HN 0.469 nan 8.360 nan 0.000 0.491 242 A N 1.002 123.760 122.820 -0.102 0.000 1.940 242 A HA -0.214 4.136 4.320 0.051 0.000 0.219 242 A C 2.131 179.570 177.584 -0.241 0.000 1.176 242 A CA 1.356 53.309 52.037 -0.139 0.000 0.631 242 A CB -0.387 18.554 19.000 -0.098 0.000 0.814 242 A HN 0.160 nan 8.150 nan 0.000 0.446 243 M N -0.848 118.534 119.600 -0.362 0.000 2.099 243 M HA -0.074 4.436 4.480 0.051 0.000 0.262 243 M C 2.070 178.247 176.300 -0.205 0.000 1.067 243 M CA 1.351 56.437 55.300 -0.357 0.000 1.124 243 M CB -0.482 31.924 32.600 -0.323 0.000 1.353 243 M HN 0.360 nan 8.290 nan 0.000 0.410 244 L N -0.315 120.880 121.223 -0.047 0.000 2.141 244 L HA -0.201 4.169 4.340 0.051 0.000 0.209 244 L C 2.694 179.562 176.870 -0.003 0.000 1.094 244 L CA 0.838 55.714 54.840 0.061 0.000 0.763 244 L CB -0.707 41.401 42.059 0.083 0.000 0.908 244 L HN 0.331 nan 8.230 nan 0.000 0.437 245 Q N -0.392 119.382 119.800 -0.042 0.000 2.170 245 Q HA -0.126 4.245 4.340 0.051 0.000 0.203 245 Q C 2.389 178.354 176.000 -0.059 0.000 0.976 245 Q CA 1.320 57.099 55.803 -0.040 0.000 0.858 245 Q CB -0.195 28.520 28.738 -0.037 0.000 0.907 245 Q HN 0.420 nan 8.270 nan 0.000 0.433 246 V N 0.337 120.189 119.914 -0.103 0.000 2.379 246 V HA -0.128 4.023 4.120 0.051 0.000 0.243 246 V C 2.147 178.145 176.094 -0.161 0.000 1.035 246 V CA 1.048 63.276 62.300 -0.120 0.000 1.035 246 V CB -0.265 31.475 31.823 -0.138 0.000 0.673 246 V HN 0.213 nan 8.190 nan 0.000 0.457 247 L N -0.208 120.856 121.223 -0.264 0.000 2.509 247 L HA 0.450 4.821 4.340 0.051 0.000 0.222 247 L C 1.202 178.016 176.870 -0.092 0.000 1.123 247 L CA 0.718 55.325 54.840 -0.388 0.000 0.856 247 L CB -0.571 40.799 42.059 -1.149 0.000 0.985 247 L HN 0.535 nan 8.230 nan 0.000 0.456 248 G N 0.467 109.292 108.800 0.042 0.000 2.698 248 G HA2 -0.169 3.821 3.960 0.051 0.000 0.225 248 G HA3 -0.169 3.821 3.960 0.051 0.000 0.225 248 G C -2.802 172.251 174.900 0.256 0.000 1.345 248 G CA -0.875 44.297 45.100 0.119 0.000 0.871 248 G HN -0.020 nan 8.290 nan 0.000 0.540 249 P HA 0.258 nan 4.420 nan 0.000 0.271 249 P C -0.448 176.710 177.300 -0.236 0.000 1.216 249 P CA 0.034 63.121 63.100 -0.022 0.000 0.776 249 P CB 0.920 32.587 31.700 -0.056 0.000 0.881 250 K N 4.689 124.743 120.400 -0.577 0.000 2.297 250 K HA 0.253 4.603 4.320 0.051 0.000 0.286 250 K C -1.754 174.404 176.600 -0.736 0.000 1.053 250 K CA -1.556 53.936 56.287 -1.324 0.000 0.940 250 K CB 0.071 31.675 32.500 -1.494 0.000 1.019 250 K HN 0.387 nan 8.250 nan 0.000 0.475 251 P HA 0.168 nan 4.420 nan 0.000 0.279 251 P C -1.185 175.940 177.300 -0.293 0.000 1.276 251 P CA -0.670 62.231 63.100 -0.331 0.000 0.801 251 P CB 0.694 32.269 31.700 -0.210 0.000 1.127 252 A N 0.951 123.669 122.820 -0.169 0.000 2.488 252 A HA 0.315 4.665 4.320 0.051 0.000 0.249 252 A C 0.376 177.905 177.584 -0.091 0.000 1.083 252 A CA -0.206 51.761 52.037 -0.116 0.000 0.768 252 A CB -0.802 18.157 19.000 -0.068 0.000 1.017 252 A HN 0.469 nan 8.150 nan 0.000 0.496 253 L N 4.331 125.519 121.223 -0.059 0.000 2.343 253 L HA 0.404 4.774 4.340 0.051 0.000 0.275 253 L C -1.631 175.269 176.870 0.051 0.000 1.056 253 L CA -1.917 52.924 54.840 0.001 0.000 0.804 253 L CB 1.195 43.288 42.059 0.057 0.000 1.203 253 L HN 0.576 nan 8.230 nan 0.000 0.440 254 P HA 0.081 nan 4.420 nan 0.000 0.272 254 P C 0.092 177.458 177.300 0.110 0.000 1.240 254 P CA -0.390 62.757 63.100 0.077 0.000 0.791 254 P CB 0.931 32.677 31.700 0.077 0.000 0.978 255 A N 1.099 123.976 122.820 0.096 0.000 2.015 255 A HA 0.310 4.661 4.320 0.051 0.000 0.219 255 A C 1.124 178.788 177.584 0.132 0.000 1.163 255 A CA 1.427 53.528 52.037 0.105 0.000 0.646 255 A CB -1.411 17.635 19.000 0.076 0.000 0.806 255 A HN 1.005 nan 8.150 nan 0.000 0.448 256 G N -1.800 107.080 108.800 0.133 0.000 2.675 256 G HA2 0.224 4.215 3.960 0.051 0.000 0.686 256 G HA3 0.224 4.215 3.960 0.051 0.000 0.686 256 G C -0.148 174.815 174.900 0.105 0.000 1.215 256 G CA -0.211 44.978 45.100 0.148 0.000 0.777 256 G HN 1.414 nan 8.290 nan 0.000 0.638 257 T N -1.155 113.457 114.554 0.096 0.000 2.882 257 T HA 0.599 4.980 4.350 0.051 0.000 0.287 257 T C 0.392 175.130 174.700 0.063 0.000 0.992 257 T CA 0.020 62.163 62.100 0.070 0.000 1.076 257 T CB 1.939 70.845 68.868 0.062 0.000 0.961 257 T HN 1.011 nan 8.240 nan 0.000 0.490 258 E N 2.265 122.496 120.200 0.051 0.000 2.452 258 E HA 0.032 4.413 4.350 0.051 0.000 0.261 258 E C -0.225 176.400 176.600 0.041 0.000 0.987 258 E CA 0.112 56.540 56.400 0.045 0.000 0.926 258 E CB 0.128 29.850 29.700 0.038 0.000 0.934 258 E HN 0.576 nan 8.360 nan 0.000 0.452 259 D N 2.752 123.177 120.400 0.041 0.000 2.344 259 D HA 0.089 4.760 4.640 0.051 0.000 0.244 259 D C -0.382 175.933 176.300 0.025 0.000 1.134 259 D CA 0.029 54.050 54.000 0.034 0.000 0.930 259 D CB 0.719 41.543 40.800 0.041 0.000 1.175 259 D HN 0.369 nan 8.370 nan 0.000 0.437 260 T N 1.088 115.650 114.554 0.014 0.000 2.752 260 T HA 0.422 4.802 4.350 0.051 0.000 0.295 260 T C 0.455 175.155 174.700 -0.000 0.000 0.923 260 T CA -0.547 61.556 62.100 0.006 0.000 1.112 260 T CB 0.743 69.611 68.868 0.000 0.000 0.884 260 T HN 0.388 nan 8.240 nan 0.000 0.525 261 A N 0.000 122.822 122.820 0.004 0.000 2.254 261 A HA 0.000 4.351 4.320 0.051 0.000 0.244 261 A CA 0.000 52.037 52.037 0.000 0.000 0.836 261 A CB 0.000 19.008 19.000 0.013 0.000 0.831 261 A HN 0.000 nan 8.150 nan 0.000 0.486