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 2v90_1_B DATA FIRST_RESID 245 DATA SEQUENCE MKPRCLHLEK GPQGFGFLLR EEKGLDGRPG QFLWEVDPGL PAKKAGMQAG DATA SEQUENCE DRLVAVAGES VEGLGHEETV SRIQGQGSCV SLTVVDPEAD RETSV 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 245 M HA 0.000 nan 4.480 nan 0.000 0.227 245 M C 0.000 176.292 176.300 -0.013 0.000 1.140 245 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 245 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 246 K N 2.259 122.650 120.400 -0.015 0.000 2.339 246 K HA 0.449 4.770 4.320 0.001 0.000 0.286 246 K C -2.288 174.298 176.600 -0.024 0.000 1.050 246 K CA -1.419 54.858 56.287 -0.017 0.000 0.956 246 K CB 0.152 32.643 32.500 -0.014 0.000 0.990 246 K HN 0.224 nan 8.250 nan 0.000 0.475 247 P HA 0.033 nan 4.420 nan 0.000 0.266 247 P C -0.922 176.352 177.300 -0.042 0.000 1.195 247 P CA 0.044 63.120 63.100 -0.040 0.000 0.768 247 P CB 0.566 32.240 31.700 -0.043 0.000 0.838 248 R N 1.369 121.836 120.500 -0.056 0.000 2.437 248 R HA 0.521 4.862 4.340 0.001 0.000 0.310 248 R C -0.927 175.318 176.300 -0.091 0.000 0.955 248 R CA -0.620 55.445 56.100 -0.059 0.000 0.851 248 R CB 1.337 31.604 30.300 -0.054 0.000 1.161 248 R HN 0.461 nan 8.270 nan 0.000 0.446 249 C N 5.950 125.194 119.300 -0.093 0.000 2.265 249 C HA 0.559 5.020 4.460 0.001 0.000 0.332 249 C C -0.404 174.445 174.990 -0.235 0.000 1.248 249 C CA -0.473 58.441 59.018 -0.173 0.000 1.727 249 C CB -0.955 26.701 27.740 -0.139 0.000 2.348 249 C HN 0.718 nan 8.230 nan 0.000 0.519 250 L N 6.624 127.656 121.223 -0.318 0.000 2.330 250 L HA 0.602 4.942 4.340 0.001 0.000 0.271 250 L C -0.167 176.434 176.870 -0.449 0.000 1.013 250 L CA -0.526 54.162 54.840 -0.253 0.000 0.816 250 L CB 1.484 43.458 42.059 -0.141 0.000 1.287 250 L HN 0.579 nan 8.230 nan 0.000 0.435 251 H N 3.536 122.592 119.070 -0.024 0.000 2.708 251 H HA 0.488 5.044 4.556 0.000 0.000 0.320 251 H C -0.964 174.376 175.328 0.019 0.000 0.991 251 H CA -0.451 55.590 56.048 -0.011 0.000 1.243 251 H CB 1.648 31.411 29.762 0.001 0.000 1.446 251 H HN 0.312 nan 8.280 nan 0.000 0.502 252 L N 2.219 123.499 121.223 0.095 0.000 2.334 252 L HA 0.416 4.756 4.340 0.001 0.000 0.272 252 L C -0.028 177.013 176.870 0.286 0.000 1.020 252 L CA -0.921 54.020 54.840 0.168 0.000 0.812 252 L CB 1.624 43.767 42.059 0.141 0.000 1.264 252 L HN 0.423 nan 8.230 nan 0.000 0.439 253 E N 1.476 121.862 120.200 0.310 0.000 2.191 253 E HA 0.291 4.641 4.350 0.001 0.000 0.263 253 E C -0.914 175.811 176.600 0.210 0.000 0.881 253 E CA -0.607 55.952 56.400 0.265 0.000 0.757 253 E CB 1.917 31.701 29.700 0.140 0.000 1.147 253 E HN 0.206 nan 8.360 nan 0.000 0.414 254 K N 1.696 122.135 120.400 0.065 0.000 2.350 254 K HA 0.458 4.778 4.320 0.001 0.000 0.279 254 K C 0.155 176.643 176.600 -0.186 0.000 1.027 254 K CA -0.040 56.008 56.287 -0.398 0.000 0.969 254 K CB 0.643 32.712 32.500 -0.717 0.000 0.954 254 K HN 0.667 nan 8.250 nan 0.000 0.474 255 G N 2.866 111.556 108.800 -0.184 0.000 2.887 255 G HA2 0.290 4.251 3.960 0.001 0.000 0.277 255 G HA3 0.290 4.251 3.960 0.001 0.000 0.277 255 G C -1.968 172.856 174.900 -0.126 0.000 1.346 255 G CA -1.065 43.972 45.100 -0.106 0.000 1.058 255 G HN 0.425 nan 8.290 nan 0.000 0.535 256 P HA -0.051 nan 4.420 nan 0.000 0.222 256 P C 0.751 178.002 177.300 -0.082 0.000 1.142 256 P CA 1.143 64.200 63.100 -0.073 0.000 0.788 256 P CB 0.212 31.885 31.700 -0.045 0.000 0.767 257 Q N -1.299 118.447 119.800 -0.090 0.000 2.141 257 Q HA 0.421 4.761 4.340 0.001 0.000 0.248 257 Q C 0.853 176.784 176.000 -0.115 0.000 0.834 257 Q CA 0.044 55.799 55.803 -0.079 0.000 1.096 257 Q CB 0.701 29.413 28.738 -0.042 0.000 1.189 257 Q HN 0.110 nan 8.270 nan 0.000 0.471 258 G N 0.664 109.339 108.800 -0.208 0.000 2.593 258 G HA2 -0.331 3.630 3.960 0.001 0.000 0.237 258 G HA3 -0.331 3.630 3.960 0.001 0.000 0.237 258 G C -0.093 174.593 174.900 -0.356 0.000 1.312 258 G CA -0.192 44.703 45.100 -0.343 0.000 0.896 258 G HN 0.253 nan 8.290 nan 0.000 0.574 259 F N 1.589 121.517 119.950 -0.038 0.000 2.619 259 F HA 0.419 4.946 4.527 -0.001 0.000 0.293 259 F C 2.239 178.107 175.800 0.113 0.000 1.119 259 F CA 1.502 59.532 58.000 0.050 0.000 1.445 259 F CB 0.239 39.294 39.000 0.092 0.000 1.119 259 F HN 1.880 nan 8.300 nan 0.000 0.573 260 G N 1.098 110.008 108.800 0.183 0.000 2.325 260 G HA2 -0.214 3.746 3.960 0.001 0.000 0.248 260 G HA3 -0.214 3.746 3.960 0.001 0.000 0.248 260 G C -0.329 174.748 174.900 0.295 0.000 1.108 260 G CA -0.009 45.197 45.100 0.177 0.000 0.881 260 G HN 0.439 nan 8.290 nan 0.000 0.494 261 F N -2.004 118.028 119.950 0.137 0.000 2.619 261 F HA 0.797 5.324 4.527 0.001 0.000 0.308 261 F C -0.911 174.970 175.800 0.134 0.000 1.097 261 F CA -2.346 55.729 58.000 0.125 0.000 0.953 261 F CB 1.285 40.351 39.000 0.110 0.000 1.287 261 F HN 0.185 nan 8.300 nan 0.000 0.446 262 L N 3.928 125.359 121.223 0.347 0.000 2.265 262 L HA 0.616 4.957 4.340 0.001 0.000 0.288 262 L C -1.212 175.929 176.870 0.452 0.000 1.058 262 L CA -0.596 54.416 54.840 0.287 0.000 0.809 262 L CB 1.077 43.288 42.059 0.253 0.000 1.179 262 L HN 0.795 nan 8.230 nan 0.000 0.429 263 L N 6.241 127.701 121.223 0.394 0.000 2.282 263 L HA 0.591 4.932 4.340 0.001 0.000 0.288 263 L C -0.498 176.592 176.870 0.367 0.000 1.033 263 L CA 0.048 55.159 54.840 0.452 0.000 0.807 263 L CB 0.846 43.165 42.059 0.434 0.000 1.209 263 L HN 0.764 nan 8.230 nan 0.000 0.423 264 R N 3.845 124.546 120.500 0.336 0.000 2.628 264 R HA 0.359 4.699 4.340 0.001 0.000 0.288 264 R C -0.978 175.436 176.300 0.189 0.000 0.980 264 R CA -0.668 55.474 56.100 0.069 0.000 0.891 264 R CB 1.488 31.621 30.300 -0.279 0.000 1.188 264 R HN 0.774 nan 8.270 nan 0.000 0.450 265 E N 2.711 122.924 120.200 0.021 0.000 2.338 265 E HA 0.056 4.406 4.350 0.001 0.000 0.272 265 E C -0.969 175.715 176.600 0.141 0.000 1.029 265 E CA -0.148 56.334 56.400 0.136 0.000 0.872 265 E CB 0.918 30.642 29.700 0.040 0.000 1.015 265 E HN 0.380 nan 8.360 nan 0.000 0.417 266 E N 3.666 124.073 120.200 0.345 0.000 2.224 266 E HA 0.247 4.598 4.350 0.001 0.000 0.265 266 E C -1.016 175.724 176.600 0.234 0.000 0.878 266 E CA -0.725 55.819 56.400 0.240 0.000 0.759 266 E CB 1.853 31.670 29.700 0.195 0.000 1.164 266 E HN 0.425 nan 8.360 nan 0.000 0.414 267 K N 0.703 121.176 120.400 0.121 0.000 2.218 267 K HA 0.378 4.699 4.320 0.001 0.000 0.276 267 K C 0.668 177.326 176.600 0.096 0.000 1.022 267 K CA -0.378 55.969 56.287 0.100 0.000 0.946 267 K CB 1.048 33.582 32.500 0.056 0.000 1.000 267 K HN 0.558 nan 8.250 nan 0.000 0.468 268 G N 1.392 110.248 108.800 0.094 0.000 2.699 268 G HA2 -0.010 3.951 3.960 0.001 0.000 0.246 268 G HA3 -0.010 3.951 3.960 0.001 0.000 0.246 268 G C 0.955 175.884 174.900 0.049 0.000 1.219 268 G CA -0.447 44.698 45.100 0.075 0.000 0.866 268 G HN 0.617 nan 8.290 nan 0.000 0.572 269 L N 0.007 121.254 121.223 0.039 0.000 2.191 269 L HA -0.054 4.287 4.340 0.001 0.000 0.212 269 L C 2.119 179.004 176.870 0.025 0.000 1.103 269 L CA 1.433 56.290 54.840 0.027 0.000 0.769 269 L CB -0.218 41.854 42.059 0.023 0.000 0.908 269 L HN 0.699 nan 8.230 nan 0.000 0.438 270 D N -1.097 119.320 120.400 0.029 0.000 2.328 270 D HA 0.072 4.712 4.640 0.001 0.000 0.221 270 D C 1.432 177.747 176.300 0.026 0.000 1.072 270 D CA 0.694 54.709 54.000 0.024 0.000 0.850 270 D CB 0.338 41.153 40.800 0.024 0.000 0.922 270 D HN 0.233 nan 8.370 nan 0.000 0.516 271 G N 0.656 109.474 108.800 0.031 0.000 2.217 271 G HA2 -0.329 3.632 3.960 0.001 0.000 0.246 271 G HA3 -0.329 3.632 3.960 0.001 0.000 0.246 271 G C 0.357 175.279 174.900 0.037 0.000 0.990 271 G CA -0.017 45.101 45.100 0.030 0.000 0.627 271 G HN 0.604 nan 8.290 nan 0.000 0.522 272 R N 2.137 122.662 120.500 0.042 0.000 2.347 272 R HA 0.429 4.770 4.340 0.001 0.000 0.304 272 R C -2.120 174.217 176.300 0.062 0.000 1.072 272 R CA -1.097 55.029 56.100 0.043 0.000 0.980 272 R CB 0.686 31.009 30.300 0.038 0.000 0.986 272 R HN 0.192 nan 8.270 nan 0.000 0.448 273 P HA 0.214 nan 4.420 nan 0.000 0.279 273 P C -0.834 176.507 177.300 0.068 0.000 1.239 273 P CA -0.284 62.863 63.100 0.078 0.000 0.789 273 P CB 1.683 33.422 31.700 0.065 0.000 0.933 274 G N 2.042 110.910 108.800 0.113 0.000 2.533 274 G HA2 0.523 4.484 3.960 0.001 0.000 0.304 274 G HA3 0.523 4.484 3.960 0.001 0.000 0.304 274 G C -1.284 173.569 174.900 -0.078 0.000 1.263 274 G CA -0.439 44.641 45.100 -0.034 0.000 0.964 274 G HN 0.361 nan 8.290 nan 0.000 0.479 275 Q N 0.264 119.866 119.800 -0.330 0.000 2.331 275 Q HA 0.532 4.873 4.340 0.001 0.000 0.267 275 Q C -1.484 174.302 176.000 -0.357 0.000 1.006 275 Q CA -0.386 55.345 55.803 -0.120 0.000 0.818 275 Q CB 2.352 31.087 28.738 -0.006 0.000 1.276 275 Q HN 0.435 nan 8.270 nan 0.000 0.450 276 F N 1.161 121.249 119.950 0.231 0.000 2.532 276 F HA 0.370 4.898 4.527 0.001 0.000 0.321 276 F C -0.047 175.922 175.800 0.281 0.000 1.089 276 F CA -1.077 57.065 58.000 0.237 0.000 0.926 276 F CB 1.262 40.465 39.000 0.338 0.000 1.168 276 F HN 0.266 nan 8.300 nan 0.000 0.459 277 L N 3.915 125.314 121.223 0.294 0.000 2.454 277 L HA 0.008 4.349 4.340 0.001 0.000 0.284 277 L C 0.834 177.878 176.870 0.289 0.000 1.139 277 L CA 0.488 55.468 54.840 0.233 0.000 0.911 277 L CB -0.120 41.926 42.059 -0.022 0.000 1.262 277 L HN 0.743 nan 8.230 nan 0.000 0.453 278 W N 2.244 123.654 121.300 0.183 0.000 2.409 278 W HA 0.005 4.666 4.660 0.001 0.000 0.299 278 W C 0.405 176.985 176.519 0.101 0.000 1.203 278 W CA 0.547 57.970 57.345 0.130 0.000 1.298 278 W CB 0.609 30.138 29.460 0.115 0.000 1.127 278 W HN 0.478 nan 8.180 nan 0.000 0.528 279 E N -1.028 119.361 120.200 0.315 0.000 2.343 279 E HA 0.259 4.609 4.350 0.001 0.000 0.278 279 E C -1.497 175.232 176.600 0.215 0.000 0.910 279 E CA -0.441 56.082 56.400 0.206 0.000 0.757 279 E CB 3.169 33.003 29.700 0.223 0.000 1.218 279 E HN -0.396 nan 8.360 nan 0.000 0.435 280 V N 3.035 123.039 119.914 0.150 0.000 2.409 280 V HA 0.268 4.388 4.120 0.001 0.000 0.290 280 V C -0.904 175.266 176.094 0.126 0.000 1.017 280 V CA -1.027 61.369 62.300 0.160 0.000 0.841 280 V CB 1.575 33.454 31.823 0.093 0.000 1.003 280 V HN 0.642 nan 8.190 nan 0.000 0.426 281 D N 6.859 127.344 120.400 0.141 0.000 2.351 281 D HA 0.265 4.906 4.640 0.001 0.000 0.251 281 D C -2.251 174.099 176.300 0.083 0.000 1.137 281 D CA -1.163 52.897 54.000 0.101 0.000 0.879 281 D CB 1.358 42.214 40.800 0.094 0.000 1.181 281 D HN 0.284 nan 8.370 nan 0.000 0.448 282 P HA 0.078 nan 4.420 nan 0.000 0.268 282 P C 0.918 178.247 177.300 0.048 0.000 1.205 282 P CA 0.057 63.186 63.100 0.049 0.000 0.771 282 P CB 0.670 32.392 31.700 0.038 0.000 0.858 283 G N 1.221 110.048 108.800 0.045 0.000 2.189 283 G HA2 -0.237 3.723 3.960 0.001 0.000 0.267 283 G HA3 -0.237 3.723 3.960 0.001 0.000 0.267 283 G C -0.088 174.840 174.900 0.048 0.000 0.975 283 G CA 0.100 45.224 45.100 0.041 0.000 0.644 283 G HN 0.474 nan 8.290 nan 0.000 0.537 284 L N -0.783 120.479 121.223 0.065 0.000 2.313 284 L HA 0.434 4.774 4.340 0.001 0.000 0.268 284 L C -0.995 175.941 176.870 0.110 0.000 1.010 284 L CA -2.447 52.440 54.840 0.078 0.000 0.814 284 L CB 1.643 43.752 42.059 0.083 0.000 1.304 284 L HN -0.196 nan 8.230 nan 0.000 0.441 285 P HA -0.224 nan 4.420 nan 0.000 0.216 285 P C 1.198 178.605 177.300 0.178 0.000 1.153 285 P CA 1.750 64.951 63.100 0.169 0.000 0.858 285 P CB 0.183 32.028 31.700 0.242 0.000 0.789 286 A N -0.325 122.637 122.820 0.237 0.000 1.865 286 A HA -0.275 4.045 4.320 0.001 0.000 0.217 286 A C 2.295 179.938 177.584 0.098 0.000 1.191 286 A CA 2.502 54.651 52.037 0.188 0.000 0.623 286 A CB -1.356 17.839 19.000 0.325 0.000 0.826 286 A HN 0.064 nan 8.150 nan 0.000 0.444 287 K N 0.275 120.739 120.400 0.106 0.000 2.044 287 K HA -0.152 4.168 4.320 0.001 0.000 0.210 287 K C 1.723 178.354 176.600 0.052 0.000 1.049 287 K CA 2.140 58.468 56.287 0.067 0.000 0.927 287 K CB -0.278 32.263 32.500 0.068 0.000 0.713 287 K HN 0.489 nan 8.250 nan 0.000 0.443 288 K N -0.609 119.829 120.400 0.064 0.000 2.555 288 K HA 0.045 4.365 4.320 0.001 0.000 0.193 288 K C 1.115 177.744 176.600 0.049 0.000 1.032 288 K CA 0.685 57.004 56.287 0.052 0.000 1.004 288 K CB 0.203 32.737 32.500 0.057 0.000 0.804 288 K HN 0.204 nan 8.250 nan 0.000 0.496 289 A N 0.465 123.314 122.820 0.048 0.000 2.387 289 A HA 0.306 4.626 4.320 0.001 0.000 0.234 289 A C 1.172 178.762 177.584 0.010 0.000 1.253 289 A CA 0.365 52.423 52.037 0.034 0.000 0.894 289 A CB -0.060 18.962 19.000 0.036 0.000 0.963 289 A HN 0.313 nan 8.150 nan 0.000 0.508 290 G N -0.554 108.251 108.800 0.008 0.000 2.147 290 G HA2 -0.269 3.692 3.960 0.001 0.000 0.244 290 G HA3 -0.269 3.692 3.960 0.001 0.000 0.244 290 G C 0.201 175.085 174.900 -0.026 0.000 1.005 290 G CA 0.412 45.509 45.100 -0.006 0.000 0.713 290 G HN 0.610 nan 8.290 nan 0.000 0.515 291 M N 0.091 119.670 119.600 -0.036 0.000 2.243 291 M HA 0.432 4.913 4.480 0.001 0.000 0.341 291 M C 0.278 176.550 176.300 -0.048 0.000 1.130 291 M CA 0.389 55.646 55.300 -0.072 0.000 1.162 291 M CB 0.467 32.994 32.600 -0.121 0.000 1.497 291 M HN 0.321 nan 8.290 nan 0.000 0.456 292 Q N 2.575 122.339 119.800 -0.060 0.000 2.353 292 Q HA 0.574 4.914 4.340 0.001 0.000 0.268 292 Q C -0.639 175.333 176.000 -0.045 0.000 1.045 292 Q CA -0.817 54.960 55.803 -0.042 0.000 0.811 292 Q CB 2.096 30.808 28.738 -0.043 0.000 1.305 292 Q HN 0.859 nan 8.270 nan 0.000 0.447 293 A N 1.174 123.973 122.820 -0.034 0.000 2.565 293 A HA 0.379 4.699 4.320 0.001 0.000 0.237 293 A C 1.238 178.763 177.584 -0.097 0.000 1.053 293 A CA 1.177 53.181 52.037 -0.054 0.000 0.755 293 A CB -0.569 18.390 19.000 -0.068 0.000 0.980 293 A HN 1.110 nan 8.150 nan 0.000 0.506 294 G N 1.692 110.418 108.800 -0.124 0.000 2.217 294 G HA2 -0.196 3.764 3.960 0.001 0.000 0.246 294 G HA3 -0.196 3.764 3.960 0.001 0.000 0.246 294 G C -0.012 174.900 174.900 0.019 0.000 0.990 294 G CA 0.296 45.324 45.100 -0.120 0.000 0.627 294 G HN 0.873 nan 8.290 nan 0.000 0.522 295 D N 0.605 121.010 120.400 0.008 0.000 2.455 295 D HA 0.310 4.951 4.640 0.001 0.000 0.241 295 D C 0.921 177.257 176.300 0.061 0.000 1.138 295 D CA 0.133 54.134 54.000 0.002 0.000 0.877 295 D CB 0.606 41.358 40.800 -0.080 0.000 1.187 295 D HN 0.515 nan 8.370 nan 0.000 0.451 296 R N 2.653 123.163 120.500 0.017 0.000 2.254 296 R HA 0.257 4.597 4.340 0.001 0.000 0.318 296 R C -0.771 175.412 176.300 -0.195 0.000 1.031 296 R CA -0.786 55.212 56.100 -0.170 0.000 0.905 296 R CB 0.474 30.679 30.300 -0.158 0.000 1.050 296 R HN 0.243 nan 8.270 nan 0.000 0.456 297 L N 6.842 127.920 121.223 -0.243 0.000 2.325 297 L HA 0.101 4.441 4.340 0.001 0.000 0.284 297 L C 0.606 177.372 176.870 -0.173 0.000 1.089 297 L CA 0.271 55.000 54.840 -0.186 0.000 0.836 297 L CB 1.566 43.538 42.059 -0.146 0.000 1.184 297 L HN 0.682 nan 8.230 nan 0.000 0.444 298 V N 2.311 122.143 119.914 -0.137 0.000 3.523 298 V HA 0.720 4.840 4.120 0.001 0.000 0.255 298 V C 0.594 176.636 176.094 -0.087 0.000 1.226 298 V CA 0.593 62.827 62.300 -0.109 0.000 1.092 298 V CB -0.180 31.589 31.823 -0.090 0.000 0.817 298 V HN 0.804 nan 8.190 nan 0.000 0.458 299 A N -0.299 122.466 122.820 -0.092 0.000 2.539 299 A HA 0.851 5.172 4.320 0.001 0.000 0.296 299 A C -1.235 176.297 177.584 -0.087 0.000 1.073 299 A CA -0.470 51.520 52.037 -0.078 0.000 0.700 299 A CB 2.344 21.303 19.000 -0.068 0.000 1.296 299 A HN 0.506 nan 8.150 nan 0.000 0.405 300 V N 0.870 120.742 119.914 -0.070 0.000 2.577 300 V HA 0.617 4.737 4.120 0.001 0.000 0.303 300 V C 0.763 176.827 176.094 -0.051 0.000 1.042 300 V CA 0.400 62.659 62.300 -0.070 0.000 0.872 300 V CB 1.049 32.840 31.823 -0.055 0.000 0.998 300 V HN 2.573 nan 8.190 nan 0.000 0.423 301 A N 3.726 126.515 122.820 -0.051 0.000 2.832 301 A HA 0.041 4.362 4.320 0.001 0.000 0.280 301 A C 1.783 179.358 177.584 -0.014 0.000 1.464 301 A CA 1.514 53.538 52.037 -0.021 0.000 0.804 301 A CB -1.562 17.433 19.000 -0.009 0.000 1.020 301 A HN 2.757 nan 8.150 nan 0.000 0.563 302 G N -2.292 106.492 108.800 -0.027 0.000 2.199 302 G HA2 -0.235 3.726 3.960 0.001 0.000 0.254 302 G HA3 -0.235 3.726 3.960 0.001 0.000 0.254 302 G C -0.169 174.718 174.900 -0.022 0.000 0.982 302 G CA 0.846 45.935 45.100 -0.018 0.000 0.632 302 G HN 1.247 nan 8.290 nan 0.000 0.529 303 E N 0.583 120.767 120.200 -0.026 0.000 2.191 303 E HA 0.516 4.866 4.350 0.001 0.000 0.274 303 E C -0.067 176.513 176.600 -0.033 0.000 0.948 303 E CA -0.331 56.054 56.400 -0.024 0.000 0.802 303 E CB 1.648 31.336 29.700 -0.019 0.000 1.137 303 E HN 0.124 nan 8.360 nan 0.000 0.397 304 S N 1.105 116.787 115.700 -0.030 0.000 2.537 304 S HA 0.016 4.486 4.470 0.001 0.000 0.286 304 S C 0.690 175.268 174.600 -0.036 0.000 1.299 304 S CA -0.466 57.712 58.200 -0.035 0.000 1.067 304 S CB 0.291 63.474 63.200 -0.029 0.000 0.864 304 S HN 0.448 nan 8.310 nan 0.000 0.494 305 V N 2.033 121.919 119.914 -0.047 0.000 3.214 305 V HA 0.443 4.563 4.120 0.001 0.000 0.330 305 V C 0.283 176.347 176.094 -0.050 0.000 1.403 305 V CA -0.448 61.825 62.300 -0.046 0.000 1.143 305 V CB -0.728 31.064 31.823 -0.053 0.000 1.098 305 V HN 0.783 nan 8.190 nan 0.000 0.463 306 E N 1.684 121.854 120.200 -0.049 0.000 2.384 306 E HA 0.438 4.788 4.350 0.001 0.000 0.266 306 E C 1.346 177.929 176.600 -0.027 0.000 1.012 306 E CA 0.672 57.044 56.400 -0.046 0.000 0.901 306 E CB 0.739 30.416 29.700 -0.038 0.000 0.967 306 E HN 0.676 nan 8.360 nan 0.000 0.435 307 G N 2.816 111.605 108.800 -0.020 0.000 2.184 307 G HA2 -0.296 3.664 3.960 0.001 0.000 0.264 307 G HA3 -0.296 3.664 3.960 0.001 0.000 0.264 307 G C 0.184 175.085 174.900 0.002 0.000 0.975 307 G CA -0.022 45.076 45.100 -0.003 0.000 0.642 307 G HN 0.388 nan 8.290 nan 0.000 0.536 308 L N 0.614 121.834 121.223 -0.006 0.000 2.379 308 L HA 0.634 4.974 4.340 0.001 0.000 0.269 308 L C 1.532 178.412 176.870 0.017 0.000 1.084 308 L CA -0.382 54.458 54.840 0.000 0.000 0.802 308 L CB 1.090 43.142 42.059 -0.012 0.000 1.175 308 L HN 0.199 nan 8.230 nan 0.000 0.448 309 G N -0.953 107.863 108.800 0.026 0.000 2.651 309 G HA2 0.004 3.965 3.960 0.001 0.000 0.260 309 G HA3 0.004 3.965 3.960 0.001 0.000 0.260 309 G C 0.491 175.431 174.900 0.068 0.000 1.216 309 G CA 0.003 45.137 45.100 0.056 0.000 0.913 309 G HN 0.835 nan 8.290 nan 0.000 0.535 310 H N -0.676 118.401 119.070 0.011 0.000 2.307 310 H HA -0.012 4.545 4.556 0.001 0.000 0.303 310 H C 2.319 177.655 175.328 0.014 0.000 1.073 310 H CA 1.939 57.996 56.048 0.016 0.000 1.338 310 H CB 0.276 30.047 29.762 0.015 0.000 1.389 310 H HN 0.414 nan 8.280 nan 0.000 0.503 311 E N 0.369 120.556 120.200 -0.021 0.000 2.110 311 E HA -0.174 4.176 4.350 0.001 0.000 0.193 311 E C 2.191 178.748 176.600 -0.072 0.000 0.988 311 E CA 1.198 57.559 56.400 -0.066 0.000 0.804 311 E CB -0.176 29.533 29.700 0.015 0.000 0.745 311 E HN 0.587 nan 8.360 nan 0.000 0.458 312 E N 0.524 120.699 120.200 -0.041 0.000 2.077 312 E HA -0.120 4.230 4.350 0.001 0.000 0.193 312 E C 1.917 178.484 176.600 -0.055 0.000 0.989 312 E CA 1.854 58.233 56.400 -0.035 0.000 0.800 312 E CB -0.279 29.411 29.700 -0.016 0.000 0.746 312 E HN 0.103 nan 8.360 nan 0.000 0.452 313 T N -0.148 114.358 114.554 -0.080 0.000 2.737 313 T HA -0.089 4.262 4.350 0.001 0.000 0.265 313 T C 1.905 176.546 174.700 -0.098 0.000 1.038 313 T CA 1.298 63.349 62.100 -0.081 0.000 1.144 313 T CB -0.375 68.449 68.868 -0.073 0.000 0.866 313 T HN 0.014 nan 8.240 nan 0.000 0.434 314 V N 1.477 121.282 119.914 -0.181 0.000 2.287 314 V HA -0.197 3.923 4.120 0.001 0.000 0.248 314 V C 2.736 178.785 176.094 -0.074 0.000 1.053 314 V CA 2.093 64.299 62.300 -0.156 0.000 1.027 314 V CB -0.843 30.830 31.823 -0.250 0.000 0.646 314 V HN 0.515 nan 8.190 nan 0.000 0.447 315 S N -0.622 115.039 115.700 -0.066 0.000 2.382 315 S HA -0.224 4.246 4.470 0.001 0.000 0.228 315 S C 2.159 176.748 174.600 -0.018 0.000 1.027 315 S CA 1.679 59.860 58.200 -0.033 0.000 0.991 315 S CB -0.240 62.943 63.200 -0.028 0.000 0.823 315 S HN 0.580 nan 8.310 nan 0.000 0.469 316 R N 0.208 120.693 120.500 -0.025 0.000 2.081 316 R HA 0.035 4.375 4.340 0.001 0.000 0.235 316 R C 2.271 178.566 176.300 -0.009 0.000 1.131 316 R CA 1.777 57.867 56.100 -0.017 0.000 0.960 316 R CB -0.459 29.826 30.300 -0.025 0.000 0.856 316 R HN 0.471 nan 8.270 nan 0.000 0.436 317 I N 0.828 121.392 120.570 -0.010 0.000 2.179 317 I HA -0.306 3.864 4.170 0.001 0.000 0.242 317 I C 2.341 178.488 176.117 0.050 0.000 1.088 317 I CA 1.475 62.776 61.300 0.001 0.000 1.357 317 I CB -0.288 37.719 38.000 0.012 0.000 1.051 317 I HN 0.217 nan 8.210 nan 0.000 0.409 318 Q N 0.393 120.222 119.800 0.049 0.000 2.170 318 Q HA -0.137 4.203 4.340 0.001 0.000 0.203 318 Q C 2.235 178.270 176.000 0.058 0.000 0.976 318 Q CA 1.432 57.276 55.803 0.067 0.000 0.858 318 Q CB -0.392 28.364 28.738 0.030 0.000 0.907 318 Q HN 0.647 nan 8.270 nan 0.000 0.433 319 G N 0.055 108.876 108.800 0.036 0.000 2.679 319 G HA2 -0.172 3.788 3.960 0.001 0.000 0.212 319 G HA3 -0.172 3.788 3.960 0.001 0.000 0.212 319 G C 1.235 176.159 174.900 0.040 0.000 1.137 319 G CA 0.137 45.255 45.100 0.030 0.000 0.787 319 G HN 0.143 nan 8.290 nan 0.000 0.534 320 Q N -0.067 119.767 119.800 0.058 0.000 2.392 320 Q HA 0.212 4.553 4.340 0.001 0.000 0.203 320 Q C 1.793 177.856 176.000 0.105 0.000 0.917 320 Q CA 0.554 56.397 55.803 0.068 0.000 0.939 320 Q CB 0.396 29.166 28.738 0.053 0.000 1.063 320 Q HN 0.453 nan 8.270 nan 0.000 0.516 321 G N 0.924 109.796 108.800 0.121 0.000 2.556 321 G HA2 -0.375 3.585 3.960 0.001 0.000 0.283 321 G HA3 -0.375 3.585 3.960 0.001 0.000 0.283 321 G C 0.954 175.960 174.900 0.178 0.000 1.177 321 G CA 0.546 45.714 45.100 0.113 0.000 0.978 321 G HN 0.308 nan 8.290 nan 0.000 0.554 322 S N -0.729 115.043 115.700 0.120 0.000 2.402 322 S HA 0.099 4.569 4.470 0.001 0.000 0.229 322 S C 0.926 175.665 174.600 0.231 0.000 1.021 322 S CA 1.413 59.681 58.200 0.114 0.000 0.974 322 S CB -0.127 63.106 63.200 0.055 0.000 0.800 322 S HN 0.886 nan 8.310 nan 0.000 0.484 323 C N 1.554 120.981 119.300 0.211 0.000 2.369 323 C HA 0.817 5.277 4.460 0.001 0.000 0.322 323 C C -0.059 175.025 174.990 0.157 0.000 1.258 323 C CA -0.932 58.209 59.018 0.204 0.000 1.487 323 C CB 0.908 28.727 27.740 0.131 0.000 2.165 323 C HN 0.250 nan 8.230 nan 0.000 0.483 324 V N 3.623 123.591 119.914 0.090 0.000 2.686 324 V HA 0.697 4.817 4.120 0.001 0.000 0.306 324 V C -0.181 175.864 176.094 -0.081 0.000 1.065 324 V CA 0.036 62.306 62.300 -0.051 0.000 0.894 324 V CB 2.300 33.969 31.823 -0.255 0.000 1.004 324 V HN 0.928 nan 8.190 nan 0.000 0.424 325 S N 7.251 122.909 115.700 -0.069 0.000 2.475 325 S HA 0.740 5.211 4.470 0.001 0.000 0.281 325 S C -0.905 173.565 174.600 -0.217 0.000 1.198 325 S CA -0.432 57.649 58.200 -0.198 0.000 1.063 325 S CB 0.369 63.505 63.200 -0.108 0.000 0.972 325 S HN 0.645 nan 8.310 nan 0.000 0.486 326 L N 4.187 125.244 121.223 -0.276 0.000 2.385 326 L HA 0.478 4.819 4.340 0.001 0.000 0.273 326 L C -0.348 176.388 176.870 -0.224 0.000 0.990 326 L CA -0.684 54.019 54.840 -0.228 0.000 0.821 326 L CB 2.543 44.448 42.059 -0.257 0.000 1.279 326 L HN 0.579 nan 8.230 nan 0.000 0.412 327 T N 2.661 117.111 114.554 -0.173 0.000 2.771 327 T HA 0.584 4.934 4.350 0.001 0.000 0.281 327 T C -0.232 174.385 174.700 -0.140 0.000 0.982 327 T CA -0.541 61.471 62.100 -0.147 0.000 0.978 327 T CB 1.740 70.542 68.868 -0.111 0.000 0.930 327 T HN 0.400 nan 8.240 nan 0.000 0.447 328 V N 0.638 120.474 119.914 -0.131 0.000 2.914 328 V HA 0.858 4.979 4.120 0.001 0.000 0.314 328 V C -0.657 175.385 176.094 -0.086 0.000 1.084 328 V CA -1.006 61.221 62.300 -0.121 0.000 0.963 328 V CB 1.988 33.727 31.823 -0.140 0.000 1.025 328 V HN 0.562 nan 8.190 nan 0.000 0.432 329 V N 2.930 122.802 119.914 -0.070 0.000 2.347 329 V HA 0.403 4.524 4.120 0.001 0.000 0.280 329 V C -0.226 175.852 176.094 -0.028 0.000 1.021 329 V CA -0.321 61.954 62.300 -0.042 0.000 0.847 329 V CB 0.950 32.757 31.823 -0.028 0.000 0.990 329 V HN 0.983 nan 8.190 nan 0.000 0.444 330 D N 6.952 127.334 120.400 -0.029 0.000 2.382 330 D HA 0.251 4.891 4.640 0.001 0.000 0.240 330 D C -2.071 174.222 176.300 -0.012 0.000 1.146 330 D CA -0.696 53.288 54.000 -0.026 0.000 0.897 330 D CB 1.287 42.069 40.800 -0.030 0.000 1.197 330 D HN 0.314 nan 8.370 nan 0.000 0.432 331 P HA 0.197 nan 4.420 nan 0.000 0.279 331 P C -0.781 176.504 177.300 -0.026 0.000 1.276 331 P CA -0.499 62.589 63.100 -0.019 0.000 0.801 331 P CB 0.692 32.367 31.700 -0.041 0.000 1.127 332 E N -0.152 120.032 120.200 -0.027 0.000 2.104 332 E HA 0.282 4.633 4.350 0.001 0.000 0.278 332 E C 1.054 177.631 176.600 -0.038 0.000 1.127 332 E CA -0.113 56.270 56.400 -0.028 0.000 0.897 332 E CB 0.035 29.721 29.700 -0.024 0.000 1.043 332 E HN 0.355 nan 8.360 nan 0.000 0.410 333 A N 4.076 126.875 122.820 -0.035 0.000 2.067 333 A HA -0.172 4.148 4.320 0.001 0.000 0.219 333 A C 1.454 179.015 177.584 -0.038 0.000 1.158 333 A CA 1.350 53.363 52.037 -0.040 0.000 0.661 333 A CB -0.157 18.823 19.000 -0.034 0.000 0.801 333 A HN 0.661 nan 8.150 nan 0.000 0.452 334 D N -0.528 119.853 120.400 -0.032 0.000 2.355 334 D HA -0.075 4.565 4.640 0.001 0.000 0.218 334 D C 0.818 177.099 176.300 -0.032 0.000 1.004 334 D CA 0.181 54.164 54.000 -0.028 0.000 0.880 334 D CB -0.401 40.386 40.800 -0.022 0.000 0.911 334 D HN 0.386 nan 8.370 nan 0.000 0.528 335 R N 1.273 121.750 120.500 -0.038 0.000 4.518 335 R HA 0.211 4.551 4.340 0.001 0.000 0.243 335 R C -0.189 176.078 176.300 -0.055 0.000 1.720 335 R CA -0.073 56.002 56.100 -0.042 0.000 1.526 335 R CB -0.176 30.100 30.300 -0.040 0.000 1.425 335 R HN 0.460 nan 8.270 nan 0.000 0.787 336 E N -0.429 119.741 120.200 -0.051 0.000 2.343 336 E HA 0.427 4.778 4.350 0.001 0.000 0.278 336 E C -1.283 175.292 176.600 -0.041 0.000 0.910 336 E CA -0.954 55.411 56.400 -0.058 0.000 0.757 336 E CB 2.192 31.849 29.700 -0.071 0.000 1.218 336 E HN -0.151 nan 8.360 nan 0.000 0.435 337 T N 1.162 115.694 114.554 -0.037 0.000 3.172 337 T HA 0.236 4.586 4.350 0.001 0.000 0.320 337 T C -1.006 173.681 174.700 -0.021 0.000 1.085 337 T CA -0.804 61.280 62.100 -0.026 0.000 1.052 337 T CB 1.639 70.494 68.868 -0.022 0.000 1.107 337 T HN 0.450 nan 8.240 nan 0.000 0.458 338 S N 2.793 118.483 115.700 -0.016 0.000 2.474 338 S HA 0.616 5.087 4.470 0.001 0.000 0.276 338 S C 0.364 174.959 174.600 -0.007 0.000 1.227 338 S CA -0.499 57.695 58.200 -0.010 0.000 1.050 338 S CB -0.333 62.863 63.200 -0.007 0.000 0.939 338 S HN 0.712 nan 8.310 nan 0.000 0.490 339 V N 0.000 119.911 119.914 -0.005 0.000 2.409 339 V HA 0.000 4.120 4.120 0.001 0.000 0.244 339 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 339 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 339 V HN 0.000 nan 8.190 nan 0.000 0.556