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 3cc0_1_C DATA FIRST_RESID 264 DATA SEQUENCE NIITVTLNME KYXFLGISIV GQSNERGDGG IYIGSIMKGG AVAADGRIEP DATA SEQUENCE GDMLLQVNDM NFENMSNDDA VRVLRDIVHK XXPIVLTVAK SXXXGEIVLW DATA SEQUENCE SDIP 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 264 N HA 0.000 nan 4.740 nan 0.000 0.220 264 N C 0.000 175.511 175.510 0.001 0.000 1.280 264 N CA 0.000 53.052 53.050 0.003 0.000 0.885 264 N CB 0.000 38.490 38.487 0.004 0.000 1.341 265 I N 3.587 124.156 120.570 -0.001 0.000 2.530 265 I HA 0.592 4.763 4.170 0.001 0.000 0.297 265 I C 0.026 176.139 176.117 -0.006 0.000 1.011 265 I CA -0.949 60.349 61.300 -0.004 0.000 1.107 265 I CB 1.976 39.974 38.000 -0.004 0.000 1.285 265 I HN 0.322 nan 8.210 nan 0.000 0.436 266 I N 1.202 121.766 120.570 -0.009 0.000 2.619 266 I HA 0.598 4.769 4.170 0.001 0.000 0.292 266 I C -0.806 175.303 176.117 -0.013 0.000 1.100 266 I CA -0.406 60.888 61.300 -0.011 0.000 1.043 266 I CB 2.265 40.258 38.000 -0.012 0.000 1.239 266 I HN 0.292 nan 8.210 nan 0.000 0.420 267 T N 4.702 119.249 114.554 -0.011 0.000 2.797 267 T HA 0.648 4.999 4.350 0.001 0.000 0.279 267 T C -0.483 174.209 174.700 -0.012 0.000 0.991 267 T CA -0.549 61.545 62.100 -0.011 0.000 0.979 267 T CB 1.893 70.758 68.868 -0.004 0.000 0.943 267 T HN 0.434 nan 8.240 nan 0.000 0.444 268 V N 3.414 123.318 119.914 -0.017 0.000 2.577 268 V HA 0.391 4.512 4.120 0.001 0.000 0.303 268 V C 0.130 176.214 176.094 -0.017 0.000 1.042 268 V CA -0.800 61.488 62.300 -0.020 0.000 0.872 268 V CB 2.210 34.014 31.823 -0.032 0.000 0.998 268 V HN 0.974 nan 8.190 nan 0.000 0.423 269 T N 6.695 121.244 114.554 -0.009 0.000 2.780 269 T HA 0.523 4.874 4.350 0.001 0.000 0.294 269 T C -0.089 174.609 174.700 -0.003 0.000 0.949 269 T CA -0.136 61.962 62.100 -0.004 0.000 1.074 269 T CB 0.425 69.295 68.868 0.003 0.000 0.910 269 T HN 0.328 nan 8.240 nan 0.000 0.501 270 L N 3.747 124.967 121.223 -0.005 0.000 2.312 270 L HA 0.368 4.709 4.340 0.001 0.000 0.281 270 L C 0.845 177.736 176.870 0.036 0.000 1.070 270 L CA -0.868 53.971 54.840 -0.001 0.000 0.805 270 L CB 0.622 42.665 42.059 -0.027 0.000 1.174 270 L HN 0.526 nan 8.230 nan 0.000 0.434 271 N N 4.254 123.008 118.700 0.090 0.000 2.555 271 N HA 0.106 4.847 4.740 0.001 0.000 0.244 271 N C 0.196 175.793 175.510 0.145 0.000 1.114 271 N CA -0.203 52.917 53.050 0.118 0.000 0.963 271 N CB 0.696 39.277 38.487 0.157 0.000 1.276 271 N HN 0.496 nan 8.380 nan 0.000 0.510 272 M N 1.226 120.870 119.600 0.073 0.000 2.530 272 M HA 0.156 4.637 4.480 0.001 0.000 0.231 272 M C 0.706 177.027 176.300 0.036 0.000 1.180 272 M CA 0.141 55.481 55.300 0.067 0.000 0.985 272 M CB -0.009 32.617 32.600 0.043 0.000 1.623 272 M HN 0.388 nan 8.290 nan 0.000 0.475 273 E N 0.370 120.571 120.200 0.002 0.000 2.162 273 E HA 0.012 4.362 4.350 0.001 0.000 0.193 273 E C 1.783 178.327 176.600 -0.093 0.000 0.953 273 E CA 0.604 56.986 56.400 -0.030 0.000 0.849 273 E CB 0.209 29.890 29.700 -0.031 0.000 0.810 273 E HN 0.434 nan 8.360 nan 0.000 0.470 274 K N -0.359 119.924 120.400 -0.195 0.000 2.103 274 K HA -0.047 4.274 4.320 0.001 0.000 0.204 274 K C 0.232 176.477 176.600 -0.592 0.000 1.052 274 K CA 0.835 56.849 56.287 -0.456 0.000 0.945 274 K CB 0.236 32.321 32.500 -0.691 0.000 0.722 274 K HN -0.049 nan 8.250 nan 0.000 0.443 278 L N 2.443 123.616 121.223 -0.082 0.000 2.095 278 L HA 0.416 4.757 4.340 0.001 0.000 0.204 278 L C 1.889 178.584 176.870 -0.293 0.000 1.080 278 L CA 1.983 56.708 54.840 -0.190 0.000 0.759 278 L CB -0.744 41.268 42.059 -0.078 0.000 0.914 278 L HN 1.438 nan 8.230 nan 0.000 0.439 279 G N 0.298 109.052 108.800 -0.076 0.000 2.204 279 G HA2 -0.226 3.735 3.960 0.001 0.000 0.244 279 G HA3 -0.226 3.735 3.960 0.001 0.000 0.244 279 G C 0.139 175.046 174.900 0.011 0.000 1.062 279 G CA 0.418 45.539 45.100 0.035 0.000 0.798 279 G HN 0.449 nan 8.290 nan 0.000 0.496 280 I N -2.741 117.839 120.570 0.017 0.000 2.969 280 I HA 0.915 5.086 4.170 0.001 0.000 0.307 280 I C 0.061 176.183 176.117 0.007 0.000 1.149 280 I CA -0.830 60.466 61.300 -0.006 0.000 1.008 280 I CB 2.328 40.302 38.000 -0.043 0.000 1.232 280 I HN 0.377 nan 8.210 nan 0.000 0.435 281 S N 3.779 119.479 115.700 0.001 0.000 2.593 281 S HA 0.783 5.254 4.470 0.001 0.000 0.297 281 S C -0.688 173.907 174.600 -0.008 0.000 1.112 281 S CA -0.696 57.505 58.200 0.002 0.000 1.043 281 S CB 1.687 64.892 63.200 0.008 0.000 1.054 281 S HN 0.604 nan 8.310 nan 0.000 0.516 282 I N 2.277 122.840 120.570 -0.011 0.000 2.436 282 I HA 0.490 4.661 4.170 0.001 0.000 0.289 282 I C -0.661 175.465 176.117 0.015 0.000 1.010 282 I CA -1.076 60.212 61.300 -0.020 0.000 1.098 282 I CB 2.056 40.013 38.000 -0.071 0.000 1.266 282 I HN 0.714 nan 8.210 nan 0.000 0.434 283 V N 2.363 122.306 119.914 0.049 0.000 2.680 283 V HA 0.925 5.046 4.120 0.001 0.000 0.309 283 V C 0.038 176.204 176.094 0.120 0.000 1.052 283 V CA -0.490 61.855 62.300 0.076 0.000 0.908 283 V CB 1.548 33.414 31.823 0.073 0.000 1.001 283 V HN 0.770 nan 8.190 nan 0.000 0.431 284 G N 3.112 111.974 108.800 0.103 0.000 2.343 284 G HA2 0.599 4.560 3.960 0.001 0.000 0.319 284 G HA3 0.599 4.560 3.960 0.001 0.000 0.319 284 G C -0.748 174.227 174.900 0.126 0.000 1.126 284 G CA -0.557 44.615 45.100 0.119 0.000 0.889 284 G HN 0.719 nan 8.290 nan 0.000 0.457 285 Q N 1.366 121.271 119.800 0.174 0.000 2.357 285 Q HA 0.307 4.648 4.340 0.001 0.000 0.266 285 Q C -0.016 176.048 176.000 0.106 0.000 1.021 285 Q CA -0.536 55.345 55.803 0.130 0.000 0.784 285 Q CB 1.693 30.520 28.738 0.148 0.000 1.243 285 Q HN 0.703 nan 8.270 nan 0.000 0.465 286 S N 2.486 118.224 115.700 0.064 0.000 3.491 286 S HA -0.206 4.265 4.470 0.001 0.000 0.371 286 S C 0.507 175.139 174.600 0.054 0.000 0.980 286 S CA 1.180 59.409 58.200 0.049 0.000 1.204 286 S CB -0.919 62.306 63.200 0.042 0.000 0.915 286 S HN 0.743 nan 8.310 nan 0.000 0.482 287 N N -0.010 118.725 118.700 0.057 0.000 2.291 287 N HA 0.178 4.919 4.740 0.001 0.000 0.244 287 N C 1.127 176.662 175.510 0.042 0.000 1.216 287 N CA -0.344 52.739 53.050 0.054 0.000 0.879 287 N CB 0.395 38.923 38.487 0.070 0.000 1.167 287 N HN 0.222 nan 8.380 nan 0.000 0.515 288 E N 0.306 120.527 120.200 0.035 0.000 2.153 288 E HA -0.057 4.293 4.350 0.001 0.000 0.194 288 E C 0.811 177.424 176.600 0.022 0.000 0.988 288 E CA 0.920 57.336 56.400 0.027 0.000 0.811 288 E CB 0.193 29.907 29.700 0.023 0.000 0.746 288 E HN 0.397 nan 8.360 nan 0.000 0.466 289 R N -0.834 119.678 120.500 0.020 0.000 2.362 289 R HA 0.150 4.491 4.340 0.001 0.000 0.227 289 R C 1.066 177.374 176.300 0.013 0.000 0.905 289 R CA 0.563 56.672 56.100 0.014 0.000 1.067 289 R CB 0.836 31.144 30.300 0.013 0.000 1.078 289 R HN 0.225 nan 8.270 nan 0.000 0.516 290 G N 1.674 110.486 108.800 0.019 0.000 2.143 290 G HA2 -0.221 3.740 3.960 0.001 0.000 0.249 290 G HA3 -0.221 3.740 3.960 0.001 0.000 0.249 290 G C 0.236 175.147 174.900 0.018 0.000 0.981 290 G CA 0.356 45.466 45.100 0.017 0.000 0.665 290 G HN 0.269 nan 8.290 nan 0.000 0.528 291 D N 0.375 120.789 120.400 0.023 0.000 2.328 291 D HA 0.281 4.922 4.640 0.001 0.000 0.221 291 D C 1.646 177.967 176.300 0.036 0.000 1.072 291 D CA 0.974 54.988 54.000 0.024 0.000 0.850 291 D CB 0.374 41.187 40.800 0.021 0.000 0.922 291 D HN 0.574 nan 8.370 nan 0.000 0.516 292 G N -0.502 108.326 108.800 0.046 0.000 2.945 292 G HA2 0.591 4.552 3.960 0.001 0.000 0.156 292 G HA3 0.591 4.552 3.960 0.001 0.000 0.156 292 G C 0.053 174.997 174.900 0.074 0.000 1.375 292 G CA -0.197 44.946 45.100 0.073 0.000 1.039 292 G HN 0.179 nan 8.290 nan 0.000 0.586 293 G N -1.437 107.436 108.800 0.122 0.000 2.642 293 G HA2 0.579 4.540 3.960 0.001 0.000 0.293 293 G HA3 0.579 4.540 3.960 0.001 0.000 0.293 293 G C -1.535 173.337 174.900 -0.045 0.000 1.341 293 G CA -0.688 44.407 45.100 -0.009 0.000 0.916 293 G HN 0.528 nan 8.290 nan 0.000 0.474 294 I N 0.281 120.668 120.570 -0.305 0.000 2.465 294 I HA 0.490 4.660 4.170 0.001 0.000 0.291 294 I C -1.215 174.620 176.117 -0.469 0.000 1.014 294 I CA -0.723 60.467 61.300 -0.184 0.000 1.093 294 I CB 2.048 40.016 38.000 -0.053 0.000 1.267 294 I HN 0.398 nan 8.210 nan 0.000 0.431 295 Y N 4.801 125.080 120.300 -0.034 0.000 2.581 295 Y HA 0.461 5.012 4.550 0.000 0.000 0.345 295 Y C -0.085 175.779 175.900 -0.059 0.000 1.036 295 Y CA -1.117 56.958 58.100 -0.042 0.000 1.042 295 Y CB 1.644 40.090 38.460 -0.024 0.000 1.289 295 Y HN 0.214 nan 8.280 nan 0.000 0.471 296 I N 2.214 122.845 120.570 0.101 0.000 2.517 296 I HA 0.050 4.221 4.170 0.001 0.000 0.285 296 I C 1.159 177.313 176.117 0.062 0.000 1.106 296 I CA 0.572 61.894 61.300 0.036 0.000 1.402 296 I CB 0.265 38.268 38.000 0.005 0.000 1.399 296 I HN 1.012 nan 8.210 nan 0.000 0.535 297 G N 5.310 114.132 108.800 0.036 0.000 2.417 297 G HA2 0.026 3.987 3.960 0.001 0.000 0.212 297 G HA3 0.026 3.987 3.960 0.001 0.000 0.212 297 G C 0.461 175.366 174.900 0.008 0.000 1.187 297 G CA 0.232 45.347 45.100 0.024 0.000 0.804 297 G HN 0.554 nan 8.290 nan 0.000 0.534 298 S N -1.015 114.688 115.700 0.004 0.000 2.556 298 S HA 0.657 5.128 4.470 0.001 0.000 0.271 298 S C -1.248 173.350 174.600 -0.003 0.000 1.135 298 S CA -0.497 57.704 58.200 0.002 0.000 0.858 298 S CB 2.114 65.317 63.200 0.005 0.000 1.114 298 S HN 0.182 nan 8.310 nan 0.000 0.468 299 I N 2.108 122.674 120.570 -0.006 0.000 2.545 299 I HA 0.490 4.661 4.170 0.001 0.000 0.292 299 I C -0.811 175.304 176.117 -0.003 0.000 1.040 299 I CA -0.500 60.790 61.300 -0.017 0.000 1.068 299 I CB 2.023 40.001 38.000 -0.036 0.000 1.251 299 I HN 0.422 nan 8.210 nan 0.000 0.424 300 M N 4.986 124.589 119.600 0.004 0.000 2.383 300 M HA 0.417 4.898 4.480 0.001 0.000 0.325 300 M C -0.691 175.613 176.300 0.008 0.000 1.092 300 M CA -0.862 54.458 55.300 0.035 0.000 0.961 300 M CB 1.562 34.220 32.600 0.096 0.000 1.672 300 M HN 0.373 nan 8.290 nan 0.000 0.438 301 K N 1.953 122.368 120.400 0.025 0.000 2.436 301 K HA 0.277 4.598 4.320 0.001 0.000 0.275 301 K C 0.778 177.403 176.600 0.042 0.000 0.999 301 K CA 1.168 57.459 56.287 0.007 0.000 0.980 301 K CB 0.581 33.107 32.500 0.044 0.000 0.919 301 K HN 1.016 nan 8.250 nan 0.000 0.484 302 G N 1.492 110.270 108.800 -0.036 0.000 2.253 302 G HA2 -0.185 3.776 3.960 0.001 0.000 0.209 302 G HA3 -0.185 3.776 3.960 0.001 0.000 0.209 302 G C 0.502 175.249 174.900 -0.255 0.000 0.997 302 G CA -0.140 44.987 45.100 0.045 0.000 0.640 302 G HN 0.850 nan 8.290 nan 0.000 0.496 303 G N -0.519 107.885 108.800 -0.661 0.000 2.522 303 G HA2 0.699 4.660 3.960 0.001 0.000 0.304 303 G HA3 0.699 4.660 3.960 0.001 0.000 0.304 303 G C 1.236 175.547 174.900 -0.982 0.000 1.210 303 G CA 0.723 45.074 45.100 -1.248 0.000 0.960 303 G HN 1.175 nan 8.290 nan 0.000 0.497 304 A N -0.832 121.514 122.820 -0.789 0.000 1.969 304 A HA 0.056 4.377 4.320 0.001 0.000 0.218 304 A C 2.441 179.757 177.584 -0.448 0.000 1.169 304 A CA 1.728 53.384 52.037 -0.635 0.000 0.635 304 A CB -0.484 18.390 19.000 -0.210 0.000 0.810 304 A HN 0.482 nan 8.150 nan 0.000 0.445 305 V N -0.225 119.478 119.914 -0.352 0.000 2.307 305 V HA -0.214 3.906 4.120 0.001 0.000 0.245 305 V C 3.038 178.998 176.094 -0.223 0.000 1.045 305 V CA 1.881 64.043 62.300 -0.230 0.000 1.024 305 V CB -1.122 30.598 31.823 -0.172 0.000 0.651 305 V HN 0.591 nan 8.190 nan 0.000 0.449 306 A N -0.090 122.571 122.820 -0.266 0.000 1.930 306 A HA -0.059 4.262 4.320 0.001 0.000 0.217 306 A C 2.413 179.866 177.584 -0.219 0.000 1.175 306 A CA 1.864 53.778 52.037 -0.205 0.000 0.627 306 A CB -0.690 18.199 19.000 -0.185 0.000 0.815 306 A HN 0.554 nan 8.150 nan 0.000 0.443 307 A N 0.163 122.761 122.820 -0.371 0.000 1.908 307 A HA -0.232 4.089 4.320 0.001 0.000 0.218 307 A C 1.839 179.340 177.584 -0.138 0.000 1.181 307 A CA 2.212 54.062 52.037 -0.313 0.000 0.627 307 A CB -0.734 17.853 19.000 -0.689 0.000 0.818 307 A HN 0.601 nan 8.150 nan 0.000 0.445 308 D N -2.354 117.959 120.400 -0.146 0.000 2.144 308 D HA 0.136 4.777 4.640 0.001 0.000 0.200 308 D C 1.458 177.723 176.300 -0.060 0.000 0.978 308 D CA 2.241 56.197 54.000 -0.074 0.000 0.833 308 D CB -0.148 40.608 40.800 -0.072 0.000 0.961 308 D HN 0.645 nan 8.370 nan 0.000 0.470 309 G N -0.190 108.564 108.800 -0.076 0.000 2.225 309 G HA2 -0.381 3.580 3.960 0.001 0.000 0.254 309 G HA3 -0.381 3.580 3.960 0.001 0.000 0.254 309 G C 1.387 176.262 174.900 -0.041 0.000 0.988 309 G CA 0.494 45.561 45.100 -0.054 0.000 0.625 309 G HN 0.389 nan 8.290 nan 0.000 0.527 310 R N -0.342 120.133 120.500 -0.041 0.000 2.189 310 R HA 0.361 4.702 4.340 0.001 0.000 0.203 310 R C 1.271 177.553 176.300 -0.030 0.000 1.012 310 R CA 0.285 56.367 56.100 -0.030 0.000 1.015 310 R CB 0.172 30.457 30.300 -0.025 0.000 0.938 310 R HN 0.475 nan 8.270 nan 0.000 0.472 311 I N 1.627 122.172 120.570 -0.041 0.000 2.575 311 I HA 0.033 4.204 4.170 0.001 0.000 0.285 311 I C 0.084 176.182 176.117 -0.032 0.000 1.085 311 I CA 0.437 61.714 61.300 -0.039 0.000 1.403 311 I CB 0.870 38.838 38.000 -0.053 0.000 1.409 311 I HN 0.046 nan 8.210 nan 0.000 0.557 312 E N 6.207 126.396 120.200 -0.018 0.000 2.343 312 E HA 0.399 4.750 4.350 0.001 0.000 0.270 312 E C -2.537 174.064 176.600 0.001 0.000 0.895 312 E CA -2.115 54.278 56.400 -0.011 0.000 0.767 312 E CB 1.973 31.670 29.700 -0.005 0.000 1.248 312 E HN 0.266 nan 8.360 nan 0.000 0.440 313 P HA 0.047 nan 4.420 nan 0.000 0.267 313 P C 0.557 177.868 177.300 0.018 0.000 1.205 313 P CA 0.763 63.868 63.100 0.008 0.000 0.765 313 P CB 0.519 32.218 31.700 -0.002 0.000 0.828 314 G N 2.005 110.832 108.800 0.045 0.000 2.217 314 G HA2 -0.200 3.760 3.960 0.001 0.000 0.246 314 G HA3 -0.200 3.760 3.960 0.001 0.000 0.246 314 G C 0.004 175.015 174.900 0.185 0.000 0.990 314 G CA -0.296 44.837 45.100 0.054 0.000 0.627 314 G HN 0.493 nan 8.290 nan 0.000 0.522 315 D N 0.538 121.014 120.400 0.126 0.000 2.443 315 D HA 0.345 4.985 4.640 0.001 0.000 0.239 315 D C 0.904 177.286 176.300 0.137 0.000 1.136 315 D CA 0.249 54.316 54.000 0.111 0.000 0.879 315 D CB 0.626 41.445 40.800 0.033 0.000 1.195 315 D HN 0.427 nan 8.370 nan 0.000 0.443 316 M N 2.860 122.482 119.600 0.036 0.000 2.146 316 M HA 0.182 4.663 4.480 0.001 0.000 0.357 316 M C -0.925 175.257 176.300 -0.196 0.000 1.261 316 M CA -0.870 54.286 55.300 -0.241 0.000 1.106 316 M CB 0.723 33.162 32.600 -0.269 0.000 1.612 316 M HN 0.203 nan 8.290 nan 0.000 0.470 317 L N 6.442 127.510 121.223 -0.258 0.000 2.315 317 L HA 0.212 4.553 4.340 0.001 0.000 0.283 317 L C -0.302 176.485 176.870 -0.139 0.000 1.089 317 L CA 0.524 55.237 54.840 -0.213 0.000 0.833 317 L CB 0.553 42.426 42.059 -0.309 0.000 1.170 317 L HN 0.944 nan 8.230 nan 0.000 0.442 318 L N 3.345 124.529 121.223 -0.065 0.000 2.362 318 L HA 0.298 4.639 4.340 0.001 0.000 0.204 318 L C 0.324 177.272 176.870 0.130 0.000 1.060 318 L CA 0.142 54.995 54.840 0.021 0.000 0.827 318 L CB -0.062 41.998 42.059 0.001 0.000 1.027 318 L HN 0.602 nan 8.230 nan 0.000 0.474 319 Q N -0.125 119.744 119.800 0.115 0.000 2.340 319 Q HA 0.518 4.859 4.340 0.001 0.000 0.276 319 Q C -1.491 174.605 176.000 0.160 0.000 1.048 319 Q CA -0.415 55.514 55.803 0.211 0.000 0.832 319 Q CB 3.556 32.355 28.738 0.103 0.000 1.373 319 Q HN -0.174 nan 8.270 nan 0.000 0.409 320 V N 3.254 123.354 119.914 0.311 0.000 2.376 320 V HA 0.276 4.397 4.120 0.001 0.000 0.287 320 V C 0.213 176.401 176.094 0.156 0.000 1.015 320 V CA -0.590 61.814 62.300 0.174 0.000 0.834 320 V CB 0.850 32.770 31.823 0.162 0.000 1.001 320 V HN 0.841 nan 8.190 nan 0.000 0.428 321 N N 4.268 123.016 118.700 0.079 0.000 1.414 321 N HA -0.275 4.466 4.740 0.001 0.000 0.142 321 N C 0.948 176.489 175.510 0.051 0.000 0.587 321 N CA 2.168 55.250 53.050 0.054 0.000 1.068 321 N CB -0.698 37.817 38.487 0.047 0.000 1.317 321 N HN 0.996 nan 8.380 nan 0.000 0.463 322 D N 0.744 121.167 120.400 0.038 0.000 2.328 322 D HA 0.081 4.722 4.640 0.001 0.000 0.221 322 D C 0.134 176.430 176.300 -0.007 0.000 1.072 322 D CA 0.343 54.352 54.000 0.015 0.000 0.850 322 D CB -0.108 40.695 40.800 0.004 0.000 0.922 322 D HN 0.302 nan 8.370 nan 0.000 0.516 323 M N 1.287 120.893 119.600 0.011 0.000 2.088 323 M HA 0.201 4.682 4.480 0.001 0.000 0.346 323 M C -0.174 176.063 176.300 -0.105 0.000 1.111 323 M CA -0.264 54.968 55.300 -0.112 0.000 1.017 323 M CB 0.952 33.464 32.600 -0.147 0.000 1.568 323 M HN -0.005 nan 8.290 nan 0.000 0.445 324 N N 2.573 121.172 118.700 -0.169 0.000 2.437 324 N HA 0.212 4.953 4.740 0.001 0.000 0.243 324 N C -0.303 175.107 175.510 -0.167 0.000 1.041 324 N CA -0.162 52.843 53.050 -0.076 0.000 0.940 324 N CB 0.669 39.122 38.487 -0.057 0.000 1.133 324 N HN 0.393 nan 8.380 nan 0.000 0.506 325 F N 1.947 121.875 119.950 -0.037 0.000 2.743 325 F HA 0.093 4.621 4.527 0.000 0.000 0.297 325 F C 2.269 178.035 175.800 -0.056 0.000 1.131 325 F CA 0.080 58.053 58.000 -0.045 0.000 1.426 325 F CB 0.076 39.042 39.000 -0.056 0.000 1.116 325 F HN 0.601 nan 8.300 nan 0.000 0.583 326 E N 0.764 121.017 120.200 0.088 0.000 2.160 326 E HA -0.217 4.134 4.350 0.001 0.000 0.195 326 E C 0.588 177.192 176.600 0.008 0.000 0.991 326 E CA 1.441 57.858 56.400 0.029 0.000 0.810 326 E CB -0.136 29.571 29.700 0.012 0.000 0.742 326 E HN 0.397 nan 8.360 nan 0.000 0.466 327 N N -0.515 118.183 118.700 -0.003 0.000 2.351 327 N HA 0.203 4.944 4.740 0.001 0.000 0.254 327 N C -0.955 174.544 175.510 -0.019 0.000 1.241 327 N CA -0.233 52.811 53.050 -0.009 0.000 0.883 327 N CB 0.758 39.236 38.487 -0.014 0.000 1.202 327 N HN 0.051 nan 8.380 nan 0.000 0.512 328 M N 1.347 120.936 119.600 -0.019 0.000 2.318 328 M HA 0.340 4.821 4.480 0.001 0.000 0.347 328 M C 0.256 176.558 176.300 0.003 0.000 1.175 328 M CA -0.557 54.720 55.300 -0.038 0.000 1.075 328 M CB 0.958 33.495 32.600 -0.106 0.000 1.614 328 M HN 0.161 nan 8.290 nan 0.000 0.456 329 S N 2.942 118.641 115.700 -0.001 0.000 2.608 329 S HA 0.202 4.673 4.470 0.001 0.000 0.261 329 S C 0.703 175.324 174.600 0.036 0.000 1.314 329 S CA -0.594 57.617 58.200 0.018 0.000 0.992 329 S CB 0.586 63.792 63.200 0.010 0.000 0.935 329 S HN 0.812 nan 8.310 nan 0.000 0.564 330 N N 1.516 120.243 118.700 0.045 0.000 2.069 330 N HA -0.114 4.626 4.740 0.001 0.000 0.191 330 N C 1.093 176.635 175.510 0.053 0.000 1.031 330 N CA 1.689 54.775 53.050 0.059 0.000 0.852 330 N CB -0.815 37.703 38.487 0.052 0.000 1.018 330 N HN 0.675 nan 8.380 nan 0.000 0.423 331 D N 0.678 121.099 120.400 0.034 0.000 2.144 331 D HA -0.093 4.547 4.640 0.001 0.000 0.200 331 D C 1.152 177.464 176.300 0.021 0.000 0.978 331 D CA 0.893 54.910 54.000 0.028 0.000 0.833 331 D CB -0.263 40.547 40.800 0.018 0.000 0.961 331 D HN 0.226 nan 8.370 nan 0.000 0.470 332 D N 0.097 120.501 120.400 0.006 0.000 2.149 332 D HA 0.001 4.641 4.640 0.001 0.000 0.201 332 D C 2.014 178.297 176.300 -0.030 0.000 0.972 332 D CA 1.014 55.001 54.000 -0.022 0.000 0.835 332 D CB -0.264 40.508 40.800 -0.047 0.000 0.966 332 D HN 0.102 nan 8.370 nan 0.000 0.476 333 A N 0.542 123.372 122.820 0.016 0.000 1.883 333 A HA -0.161 4.160 4.320 0.001 0.000 0.217 333 A C 2.464 180.147 177.584 0.166 0.000 1.186 333 A CA 1.340 53.457 52.037 0.134 0.000 0.624 333 A CB -0.859 18.323 19.000 0.304 0.000 0.822 333 A HN 0.140 nan 8.150 nan 0.000 0.444 334 V N -0.203 119.776 119.914 0.108 0.000 2.332 334 V HA -0.300 3.821 4.120 0.001 0.000 0.248 334 V C 2.630 178.770 176.094 0.076 0.000 1.055 334 V CA 2.380 64.734 62.300 0.090 0.000 1.038 334 V CB -0.814 31.047 31.823 0.064 0.000 0.651 334 V HN 0.555 nan 8.190 nan 0.000 0.450 335 R N -0.120 120.410 120.500 0.049 0.000 2.091 335 R HA -0.167 4.174 4.340 0.001 0.000 0.238 335 R C 2.257 178.580 176.300 0.039 0.000 1.136 335 R CA 2.044 58.164 56.100 0.033 0.000 0.959 335 R CB -0.357 29.948 30.300 0.008 0.000 0.856 335 R HN 0.631 nan 8.270 nan 0.000 0.437 336 V N -2.177 117.757 119.914 0.032 0.000 2.649 336 V HA -0.027 4.094 4.120 0.001 0.000 0.248 336 V C 1.953 178.112 176.094 0.107 0.000 1.054 336 V CA 1.128 63.447 62.300 0.031 0.000 1.073 336 V CB -0.447 31.333 31.823 -0.072 0.000 0.699 336 V HN 0.196 nan 8.190 nan 0.000 0.463 337 L N 1.100 122.419 121.223 0.160 0.000 2.141 337 L HA -0.084 4.257 4.340 0.001 0.000 0.209 337 L C 3.115 180.038 176.870 0.088 0.000 1.094 337 L CA 2.124 57.054 54.840 0.151 0.000 0.763 337 L CB -0.466 41.681 42.059 0.146 0.000 0.908 337 L HN 0.462 nan 8.230 nan 0.000 0.437 338 R N -0.392 120.169 120.500 0.102 0.000 2.115 338 R HA -0.178 4.163 4.340 0.001 0.000 0.226 338 R C 1.645 178.037 176.300 0.154 0.000 1.100 338 R CA 1.797 57.986 56.100 0.149 0.000 0.980 338 R CB -0.704 29.685 30.300 0.148 0.000 0.875 338 R HN 0.254 nan 8.270 nan 0.000 0.445 339 D N 0.767 121.227 120.400 0.101 0.000 2.149 339 D HA -0.047 4.594 4.640 0.001 0.000 0.201 339 D C 1.911 178.252 176.300 0.069 0.000 0.972 339 D CA 0.974 55.024 54.000 0.083 0.000 0.835 339 D CB 0.103 40.935 40.800 0.054 0.000 0.966 339 D HN 0.276 nan 8.370 nan 0.000 0.476 340 I N 0.212 120.817 120.570 0.059 0.000 2.202 340 I HA -0.201 3.970 4.170 0.001 0.000 0.242 340 I C 2.426 178.542 176.117 -0.001 0.000 1.091 340 I CA 0.969 62.294 61.300 0.041 0.000 1.368 340 I CB -0.221 37.818 38.000 0.065 0.000 1.058 340 I HN 0.104 nan 8.210 nan 0.000 0.410 341 V N -2.190 117.687 119.914 -0.061 0.000 2.548 341 V HA -0.155 3.965 4.120 0.001 0.000 0.249 341 V C 1.522 177.448 176.094 -0.280 0.000 1.055 341 V CA 1.521 63.699 62.300 -0.203 0.000 1.065 341 V CB -0.837 30.788 31.823 -0.330 0.000 0.681 341 V HN 0.419 nan 8.190 nan 0.000 0.462 342 H N 1.536 120.626 119.070 0.034 0.000 2.550 342 H HA 0.702 5.258 4.556 0.001 0.000 0.304 342 H C 0.602 175.944 175.328 0.024 0.000 1.086 342 H CA 0.752 56.816 56.048 0.028 0.000 1.089 342 H CB -0.053 29.723 29.762 0.024 0.000 1.528 342 H HN 0.775 nan 8.280 nan 0.000 0.539 347 I N 1.050 121.624 120.570 0.006 0.000 2.389 347 I HA 0.511 4.682 4.170 0.001 0.000 0.288 347 I C -0.605 175.510 176.117 -0.003 0.000 0.999 347 I CA -1.078 60.223 61.300 0.001 0.000 1.129 347 I CB 2.080 40.074 38.000 -0.011 0.000 1.288 347 I HN 0.003 nan 8.210 nan 0.000 0.444 348 V N 7.578 127.493 119.914 0.003 0.000 2.409 348 V HA 0.469 4.590 4.120 0.001 0.000 0.291 348 V C -0.111 175.981 176.094 -0.004 0.000 1.020 348 V CA -0.464 61.836 62.300 -0.000 0.000 0.848 348 V CB 1.875 33.703 31.823 0.007 0.000 0.990 348 V HN 0.486 nan 8.190 nan 0.000 0.430 349 L N 4.185 125.396 121.223 -0.021 0.000 2.341 349 L HA 0.650 4.991 4.340 0.001 0.000 0.278 349 L C -0.039 176.813 176.870 -0.030 0.000 1.005 349 L CA -0.298 54.520 54.840 -0.036 0.000 0.818 349 L CB 2.355 44.374 42.059 -0.066 0.000 1.259 349 L HN 0.536 nan 8.230 nan 0.000 0.418 350 T N 2.700 117.239 114.554 -0.024 0.000 2.797 350 T HA 0.620 4.970 4.350 0.001 0.000 0.279 350 T C -0.309 174.368 174.700 -0.037 0.000 0.991 350 T CA -0.518 61.570 62.100 -0.020 0.000 0.979 350 T CB 1.927 70.794 68.868 -0.001 0.000 0.943 350 T HN 0.426 nan 8.240 nan 0.000 0.444 351 V N -0.242 119.651 119.914 -0.036 0.000 3.078 351 V HA 1.013 5.134 4.120 0.001 0.000 0.311 351 V C -0.599 175.479 176.094 -0.027 0.000 1.138 351 V CA -1.615 60.659 62.300 -0.044 0.000 1.007 351 V CB 1.647 33.442 31.823 -0.046 0.000 1.045 351 V HN 1.010 nan 8.190 nan 0.000 0.432 352 A N 2.547 125.351 122.820 -0.026 0.000 2.274 352 A HA 0.706 5.026 4.320 0.001 0.000 0.309 352 A C 0.088 177.678 177.584 0.010 0.000 1.226 352 A CA -0.732 51.301 52.037 -0.007 0.000 0.853 352 A CB 0.425 19.422 19.000 -0.006 0.000 1.146 352 A HN 0.760 nan 8.150 nan 0.000 0.518 353 K N 2.111 122.518 120.400 0.012 0.000 2.412 353 K HA 0.394 4.715 4.320 0.001 0.000 0.284 353 K C 0.205 176.824 176.600 0.033 0.000 1.046 353 K CA 0.518 56.816 56.287 0.018 0.000 0.999 353 K CB 0.270 32.776 32.500 0.010 0.000 0.941 353 K HN 1.051 nan 8.250 nan 0.000 0.474 359 E N 2.306 122.505 120.200 -0.002 0.000 2.227 359 E HA 0.618 4.969 4.350 0.001 0.000 0.282 359 E C -0.314 176.288 176.600 0.003 0.000 1.015 359 E CA -0.717 55.685 56.400 0.002 0.000 0.823 359 E CB 0.829 30.530 29.700 0.001 0.000 1.081 359 E HN 0.261 nan 8.360 nan 0.000 0.396 360 I N 4.578 125.153 120.570 0.009 0.000 2.607 360 I HA 0.177 4.348 4.170 0.001 0.000 0.290 360 I C -0.535 175.598 176.117 0.026 0.000 1.129 360 I CA -0.920 60.387 61.300 0.010 0.000 1.042 360 I CB 1.642 39.644 38.000 0.004 0.000 1.242 360 I HN 0.340 nan 8.210 nan 0.000 0.421 361 V N 6.378 126.310 119.914 0.030 0.000 2.470 361 V HA 0.162 4.283 4.120 0.001 0.000 0.276 361 V C 1.393 177.530 176.094 0.072 0.000 1.040 361 V CA -0.059 62.271 62.300 0.051 0.000 1.008 361 V CB 0.963 32.810 31.823 0.040 0.000 0.990 361 V HN 0.580 nan 8.190 nan 0.000 0.477 362 L N 3.460 124.749 121.223 0.110 0.000 2.298 362 L HA 0.294 4.635 4.340 0.001 0.000 0.209 362 L C 0.432 177.454 176.870 0.253 0.000 1.084 362 L CA 0.684 55.612 54.840 0.148 0.000 0.816 362 L CB 0.162 42.301 42.059 0.133 0.000 0.967 362 L HN 0.666 nan 8.230 nan 0.000 0.460 363 W N -0.911 120.401 121.300 0.019 0.000 3.464 363 W HA 0.485 5.147 4.660 0.003 0.000 0.292 363 W C -1.289 175.239 176.519 0.015 0.000 1.262 363 W CA -0.580 56.777 57.345 0.020 0.000 1.202 363 W CB 1.425 30.894 29.460 0.016 0.000 1.334 363 W HN -0.298 nan 8.180 nan 0.000 0.561 364 S N 2.724 117.971 115.700 -0.755 0.000 2.548 364 S HA 0.281 4.752 4.470 0.001 0.000 0.278 364 S C -1.024 172.924 174.600 -1.087 0.000 1.150 364 S CA -0.179 57.607 58.200 -0.690 0.000 0.907 364 S CB 1.070 64.108 63.200 -0.271 0.000 1.108 364 S HN 0.571 nan 8.310 nan 0.000 0.459 365 D N 3.403 123.279 120.400 -0.874 0.000 2.593 365 D HA 0.220 4.861 4.640 0.001 0.000 0.241 365 D C 0.109 176.283 176.300 -0.209 0.000 1.257 365 D CA -0.276 53.430 54.000 -0.489 0.000 0.828 365 D CB -0.370 40.225 40.800 -0.341 0.000 1.049 365 D HN 0.532 nan 8.370 nan 0.000 0.490 366 I N 1.971 122.438 120.570 -0.172 0.000 2.587 366 I HA 0.115 4.286 4.170 0.001 0.000 0.284 366 I C -1.204 174.857 176.117 -0.094 0.000 1.134 366 I CA -1.265 59.981 61.300 -0.090 0.000 1.410 366 I CB 0.165 38.127 38.000 -0.063 0.000 1.392 366 I HN -0.087 nan 8.210 nan 0.000 0.545 367 P HA 0.000 nan 4.420 nan 0.000 0.216 367 P CA 0.000 63.064 63.100 -0.060 0.000 0.800 367 P CB 0.000 31.676 31.700 -0.040 0.000 0.726