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 1f9f_1_D DATA FIRST_RESID 284 DATA SEQUENCE SHMTPIIHLK GDRNSLKCLR YRLRKHSDHY RDISSTWHWT GAGNEKTGIL DATA SEQUENCE TVTYHSETQR TKFLNTVAIP DSVQILVGYM TM 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 284 S HA 0.000 nan 4.470 nan 0.000 0.327 284 S C 0.000 174.646 174.600 0.077 0.000 1.055 284 S CA 0.000 58.235 58.200 0.059 0.000 1.107 284 S CB 0.000 63.241 63.200 0.069 0.000 0.593 285 H N 3.531 122.619 119.070 0.029 0.000 2.764 285 H HA 0.557 5.113 4.556 -0.000 0.000 0.341 285 H C -0.017 175.347 175.328 0.060 0.000 1.072 285 H CA -0.060 56.011 56.048 0.039 0.000 1.444 285 H CB 0.454 30.244 29.762 0.047 0.000 1.458 285 H HN 0.337 nan 8.280 nan 0.000 0.572 286 M N 5.255 124.535 119.600 -0.533 0.000 2.266 286 M HA 0.082 4.562 4.480 0.001 0.000 0.340 286 M C -0.340 175.850 176.300 -0.183 0.000 1.486 286 M CA 0.267 55.399 55.300 -0.280 0.000 1.209 286 M CB -0.111 32.264 32.600 -0.375 0.000 1.714 286 M HN 0.661 nan 8.290 nan 0.000 0.459 287 T N 6.154 120.812 114.554 0.173 0.000 2.795 287 T HA 0.441 4.792 4.350 0.001 0.000 0.282 287 T C -2.396 172.440 174.700 0.227 0.000 0.980 287 T CA -1.373 60.901 62.100 0.290 0.000 1.012 287 T CB 1.185 70.200 68.868 0.245 0.000 0.936 287 T HN 0.322 nan 8.240 nan 0.000 0.457 288 P HA 0.282 nan 4.420 nan 0.000 0.267 288 P C -0.438 176.810 177.300 -0.087 0.000 1.205 288 P CA -0.147 62.722 63.100 -0.386 0.000 0.765 288 P CB 0.242 31.848 31.700 -0.156 0.000 0.828 289 I N 1.082 121.527 120.570 -0.209 0.000 3.466 289 I HA 0.718 4.889 4.170 0.001 0.000 0.311 289 I C -0.825 175.241 176.117 -0.085 0.000 1.155 289 I CA -1.617 59.643 61.300 -0.066 0.000 0.959 289 I CB 2.332 40.200 38.000 -0.220 0.000 1.332 289 I HN 0.184 nan 8.210 nan 0.000 0.483 290 I N -1.064 119.460 120.570 -0.076 0.000 2.802 290 I HA 0.547 4.717 4.170 0.001 0.000 0.298 290 I C -1.505 174.530 176.117 -0.135 0.000 1.176 290 I CA -0.559 60.692 61.300 -0.081 0.000 1.025 290 I CB 2.418 40.425 38.000 0.012 0.000 1.243 290 I HN 0.541 nan 8.210 nan 0.000 0.424 291 H N 5.599 124.690 119.070 0.035 0.000 2.476 291 H HA 0.553 5.109 4.556 0.000 0.000 0.328 291 H C -0.948 174.380 175.328 -0.001 0.000 1.073 291 H CA -0.539 55.524 56.048 0.025 0.000 1.229 291 H CB 2.483 32.270 29.762 0.043 0.000 1.432 291 H HN 0.477 nan 8.280 nan 0.000 0.477 292 L N 4.141 125.418 121.223 0.091 0.000 2.264 292 L HA 0.370 4.710 4.340 0.001 0.000 0.289 292 L C 0.041 176.903 176.870 -0.014 0.000 1.044 292 L CA -0.356 54.510 54.840 0.044 0.000 0.807 292 L CB 0.753 42.836 42.059 0.040 0.000 1.192 292 L HN 0.368 nan 8.230 nan 0.000 0.425 293 K N 2.602 122.990 120.400 -0.019 0.000 2.397 293 K HA 0.869 5.190 4.320 0.001 0.000 0.253 293 K C -0.167 176.405 176.600 -0.045 0.000 0.932 293 K CA -0.667 55.581 56.287 -0.066 0.000 0.795 293 K CB 2.606 35.067 32.500 -0.066 0.000 1.159 293 K HN 0.735 nan 8.250 nan 0.000 0.424 294 G N 1.296 110.059 108.800 -0.061 0.000 2.356 294 G HA2 0.018 3.979 3.960 0.001 0.000 0.281 294 G HA3 0.018 3.979 3.960 0.001 0.000 0.281 294 G C -1.748 173.124 174.900 -0.047 0.000 1.246 294 G CA -0.900 44.175 45.100 -0.041 0.000 0.889 294 G HN 0.648 nan 8.290 nan 0.000 0.486 295 D N -0.085 120.296 120.400 -0.033 0.000 2.525 295 D HA 0.145 4.786 4.640 0.001 0.000 0.235 295 D C 1.747 178.026 176.300 -0.035 0.000 1.137 295 D CA 0.242 54.222 54.000 -0.033 0.000 0.868 295 D CB 0.720 41.507 40.800 -0.022 0.000 1.180 295 D HN 0.468 nan 8.370 nan 0.000 0.465 296 R N 2.769 123.244 120.500 -0.042 0.000 2.105 296 R HA -0.154 4.186 4.340 0.001 0.000 0.239 296 R C 1.543 177.834 176.300 -0.015 0.000 1.135 296 R CA 1.223 57.303 56.100 -0.033 0.000 0.967 296 R CB -0.299 29.980 30.300 -0.035 0.000 0.861 296 R HN 0.571 nan 8.270 nan 0.000 0.442 297 N N 0.286 118.978 118.700 -0.014 0.000 2.142 297 N HA -0.090 4.651 4.740 0.001 0.000 0.186 297 N C 1.767 177.278 175.510 0.003 0.000 1.023 297 N CA 1.359 54.405 53.050 -0.006 0.000 0.852 297 N CB -0.214 38.267 38.487 -0.010 0.000 0.998 297 N HN 0.084 nan 8.380 nan 0.000 0.424 298 S N 1.314 117.015 115.700 0.001 0.000 2.382 298 S HA 0.037 4.508 4.470 0.001 0.000 0.228 298 S C 2.138 176.749 174.600 0.018 0.000 1.027 298 S CA 0.564 58.770 58.200 0.010 0.000 0.991 298 S CB -0.140 63.062 63.200 0.004 0.000 0.823 298 S HN 0.256 nan 8.310 nan 0.000 0.469 299 L N 1.105 122.332 121.223 0.007 0.000 2.093 299 L HA -0.061 4.279 4.340 0.001 0.000 0.208 299 L C 2.542 179.431 176.870 0.033 0.000 1.085 299 L CA 1.130 55.976 54.840 0.011 0.000 0.755 299 L CB -0.409 41.641 42.059 -0.015 0.000 0.904 299 L HN 0.278 nan 8.230 nan 0.000 0.435 300 K N -0.201 120.219 120.400 0.032 0.000 2.097 300 K HA -0.242 4.079 4.320 0.001 0.000 0.206 300 K C 2.397 179.048 176.600 0.084 0.000 1.049 300 K CA 1.730 58.047 56.287 0.051 0.000 0.933 300 K CB -0.237 32.280 32.500 0.030 0.000 0.717 300 K HN 0.408 nan 8.250 nan 0.000 0.442 301 C N 0.636 119.979 119.300 0.072 0.000 2.453 301 C HA -0.066 4.395 4.460 0.001 0.000 0.277 301 C C 2.493 177.573 174.990 0.150 0.000 1.262 301 C CA 0.656 59.742 59.018 0.114 0.000 1.718 301 C CB -1.000 26.785 27.740 0.075 0.000 2.031 301 C HN 0.639 nan 8.230 nan 0.000 0.480 302 L N 1.897 123.175 121.223 0.092 0.000 2.042 302 L HA -0.095 4.246 4.340 0.001 0.000 0.210 302 L C 2.821 179.738 176.870 0.077 0.000 1.076 302 L CA 2.469 57.353 54.840 0.075 0.000 0.749 302 L CB -1.175 40.915 42.059 0.053 0.000 0.893 302 L HN 0.472 nan 8.230 nan 0.000 0.432 303 R N -1.833 118.715 120.500 0.081 0.000 2.083 303 R HA -0.271 4.070 4.340 0.001 0.000 0.237 303 R C 2.448 178.806 176.300 0.097 0.000 1.137 303 R CA 2.040 58.181 56.100 0.069 0.000 0.951 303 R CB -0.755 29.588 30.300 0.071 0.000 0.851 303 R HN 0.527 nan 8.270 nan 0.000 0.434 304 Y N 1.336 121.656 120.300 0.033 0.000 2.165 304 Y HA -0.236 4.314 4.550 0.001 0.000 0.286 304 Y C 2.505 178.434 175.900 0.048 0.000 1.155 304 Y CA 2.081 60.204 58.100 0.038 0.000 1.164 304 Y CB -0.341 38.136 38.460 0.028 0.000 0.978 304 Y HN 0.007 nan 8.280 nan 0.000 0.513 305 R N 0.292 120.746 120.500 -0.077 0.000 2.073 305 R HA -0.156 4.185 4.340 0.001 0.000 0.234 305 R C 2.277 178.521 176.300 -0.093 0.000 1.134 305 R CA 1.972 57.987 56.100 -0.141 0.000 0.952 305 R CB -0.567 29.735 30.300 0.004 0.000 0.850 305 R HN 0.490 nan 8.270 nan 0.000 0.433 306 L N 0.202 121.426 121.223 0.002 0.000 2.079 306 L HA -0.183 4.158 4.340 0.001 0.000 0.210 306 L C 2.670 179.633 176.870 0.156 0.000 1.081 306 L CA 1.542 56.440 54.840 0.095 0.000 0.752 306 L CB -0.438 41.673 42.059 0.087 0.000 0.896 306 L HN 0.227 nan 8.230 nan 0.000 0.433 307 R N 0.323 120.865 120.500 0.070 0.000 2.189 307 R HA -0.129 4.212 4.340 0.001 0.000 0.223 307 R C 2.695 178.997 176.300 0.003 0.000 1.092 307 R CA 1.313 57.476 56.100 0.105 0.000 0.989 307 R CB -0.357 29.980 30.300 0.061 0.000 0.876 307 R HN 0.365 nan 8.270 nan 0.000 0.457 308 K N 0.143 120.475 120.400 -0.114 0.000 2.057 308 K HA -0.206 4.114 4.320 0.001 0.000 0.207 308 K C 2.131 178.695 176.600 -0.059 0.000 1.049 308 K CA 2.066 58.272 56.287 -0.136 0.000 0.931 308 K CB -1.685 30.685 32.500 -0.217 0.000 0.714 308 K HN 0.712 nan 8.250 nan 0.000 0.440 309 H N -1.796 117.264 119.070 -0.017 0.000 2.306 309 H HA 0.358 4.915 4.556 0.001 0.000 0.307 309 H C 2.005 177.316 175.328 -0.028 0.000 1.061 309 H CA 1.833 57.874 56.048 -0.012 0.000 1.359 309 H CB -0.386 29.389 29.762 0.021 0.000 1.407 309 H HN 0.815 nan 8.280 nan 0.000 0.517 310 S N -0.440 115.291 115.700 0.051 0.000 3.586 310 S HA -0.125 4.346 4.470 0.001 0.000 0.309 310 S C 0.092 174.452 174.600 -0.400 0.000 1.195 310 S CA 1.578 59.652 58.200 -0.209 0.000 0.895 310 S CB -2.341 60.757 63.200 -0.171 0.000 0.983 310 S HN 1.516 nan 8.310 nan 0.000 0.563 311 D N -1.195 119.126 120.400 -0.131 0.000 2.163 311 D HA 0.643 5.283 4.640 0.001 0.000 0.248 311 D C 0.254 176.589 176.300 0.058 0.000 1.035 311 D CA 0.004 53.893 54.000 -0.185 0.000 0.872 311 D CB 0.029 40.685 40.800 -0.241 0.000 1.183 311 D HN 0.782 nan 8.370 nan 0.000 0.445 312 H N -1.638 117.500 119.070 0.114 0.000 2.936 312 H HA -0.148 4.408 4.556 0.001 0.000 0.276 312 H C -0.681 174.914 175.328 0.444 0.000 1.216 312 H CA 1.652 57.864 56.048 0.273 0.000 1.132 312 H CB -2.473 27.494 29.762 0.342 0.000 1.303 312 H HN 0.824 nan 8.280 nan 0.000 0.370 313 Y N -3.069 117.372 120.300 0.235 0.000 2.597 313 Y HA 0.534 5.084 4.550 0.001 0.000 0.340 313 Y C 0.445 176.293 175.900 -0.087 0.000 1.097 313 Y CA -1.377 56.695 58.100 -0.046 0.000 1.037 313 Y CB 1.157 39.428 38.460 -0.315 0.000 1.305 313 Y HN -0.065 nan 8.280 nan 0.000 0.463 314 R N 0.384 120.883 120.500 -0.002 0.000 2.055 314 R HA 0.177 4.518 4.340 0.001 0.000 0.221 314 R C -0.605 175.748 176.300 0.088 0.000 1.154 314 R CA 1.341 57.455 56.100 0.022 0.000 0.975 314 R CB 0.157 30.468 30.300 0.020 0.000 0.869 314 R HN 0.866 nan 8.270 nan 0.000 0.437 315 D N -0.991 119.460 120.400 0.086 0.000 2.579 315 D HA 0.363 5.004 4.640 0.001 0.000 0.257 315 D C -1.514 174.757 176.300 -0.049 0.000 1.176 315 D CA -0.571 53.495 54.000 0.109 0.000 0.914 315 D CB 2.297 43.105 40.800 0.013 0.000 1.431 315 D HN 0.162 nan 8.370 nan 0.000 0.454 316 I N 0.739 121.275 120.570 -0.057 0.000 2.656 316 I HA 0.313 4.484 4.170 0.001 0.000 0.292 316 I C -0.200 175.878 176.117 -0.065 0.000 1.144 316 I CA -0.286 60.897 61.300 -0.196 0.000 1.038 316 I CB 1.735 39.510 38.000 -0.375 0.000 1.244 316 I HN 0.405 nan 8.210 nan 0.000 0.420 317 S N 4.353 120.035 115.700 -0.030 0.000 2.624 317 S HA 0.500 4.971 4.470 0.001 0.000 0.263 317 S C 0.267 174.905 174.600 0.063 0.000 1.287 317 S CA -0.224 57.991 58.200 0.025 0.000 0.990 317 S CB 1.151 64.411 63.200 0.101 0.000 0.950 317 S HN 0.766 nan 8.310 nan 0.000 0.561 318 S N 0.384 116.125 115.700 0.068 0.000 2.617 318 S HA 0.334 4.805 4.470 0.001 0.000 0.259 318 S C 0.039 174.737 174.600 0.162 0.000 1.301 318 S CA -0.727 57.523 58.200 0.083 0.000 0.984 318 S CB -0.273 62.960 63.200 0.055 0.000 0.954 318 S HN 0.776 nan 8.310 nan 0.000 0.572 319 T N 3.052 117.679 114.554 0.123 0.000 2.779 319 T HA 0.316 4.666 4.350 0.001 0.000 0.296 319 T C -0.065 174.731 174.700 0.160 0.000 0.938 319 T CA -0.303 61.857 62.100 0.101 0.000 1.119 319 T CB -0.385 68.509 68.868 0.043 0.000 0.891 319 T HN 0.672 nan 8.240 nan 0.000 0.526 320 W N 4.611 125.856 121.300 -0.091 0.000 3.021 320 W HA 0.672 5.333 4.660 0.003 0.000 0.337 320 W C -0.492 175.919 176.519 -0.181 0.000 1.171 320 W CA -1.005 56.230 57.345 -0.184 0.000 1.060 320 W CB 0.905 30.202 29.460 -0.273 0.000 1.472 320 W HN 0.753 nan 8.180 nan 0.000 0.594 321 H N -2.740 116.272 119.070 -0.097 0.000 2.981 321 H HA 0.371 4.928 4.556 0.002 0.000 0.327 321 H C -1.925 173.266 175.328 -0.228 0.000 1.342 321 H CA -1.034 54.800 56.048 -0.358 0.000 1.123 321 H CB 0.834 30.505 29.762 -0.151 0.000 1.851 321 H HN 0.574 nan 8.280 nan 0.000 0.531 322 W N 0.476 121.881 121.300 0.174 0.000 2.359 322 W HA 0.317 4.977 4.660 -0.000 0.000 0.344 322 W C 1.164 177.830 176.519 0.245 0.000 1.170 322 W CA -0.509 56.941 57.345 0.175 0.000 1.296 322 W CB 1.438 30.954 29.460 0.093 0.000 1.197 322 W HN 0.614 nan 8.180 nan 0.000 0.618 323 T N 0.847 115.684 114.554 0.472 0.000 2.896 323 T HA -0.049 4.302 4.350 0.001 0.000 0.263 323 T C 1.574 176.416 174.700 0.237 0.000 1.050 323 T CA 1.679 63.968 62.100 0.314 0.000 1.140 323 T CB -0.257 68.747 68.868 0.227 0.000 0.877 323 T HN 0.703 nan 8.240 nan 0.000 0.457 324 G N 0.986 109.922 108.800 0.226 0.000 2.760 324 G HA2 0.475 4.436 3.960 0.001 0.000 0.214 324 G HA3 0.475 4.436 3.960 0.001 0.000 0.214 324 G C 0.594 175.567 174.900 0.121 0.000 1.212 324 G CA 0.237 45.413 45.100 0.126 0.000 0.858 324 G HN 0.602 nan 8.290 nan 0.000 0.611 325 A N -0.186 122.703 122.820 0.115 0.000 2.565 325 A HA 0.466 4.786 4.320 0.001 0.000 0.237 325 A C 1.553 179.237 177.584 0.165 0.000 1.053 325 A CA 1.400 53.495 52.037 0.098 0.000 0.755 325 A CB -0.421 18.576 19.000 -0.006 0.000 0.980 325 A HN 2.024 nan 8.150 nan 0.000 0.506 326 G N 1.338 110.190 108.800 0.087 0.000 2.259 326 G HA2 -0.235 3.726 3.960 0.001 0.000 0.217 326 G HA3 -0.235 3.726 3.960 0.001 0.000 0.217 326 G C 0.383 175.290 174.900 0.012 0.000 1.001 326 G CA 0.347 45.479 45.100 0.054 0.000 0.627 326 G HN 1.450 nan 8.290 nan 0.000 0.501 327 N N 0.807 119.521 118.700 0.023 0.000 2.708 327 N HA -0.173 4.568 4.740 0.001 0.000 0.249 327 N C 0.494 175.989 175.510 -0.025 0.000 1.097 327 N CA 1.564 54.616 53.050 0.004 0.000 0.710 327 N CB -0.624 37.861 38.487 -0.003 0.000 1.032 327 N HN 0.863 nan 8.380 nan 0.000 0.551 328 E N -2.492 117.679 120.200 -0.049 0.000 2.722 328 E HA -0.238 4.112 4.350 0.001 0.000 0.265 328 E C 0.367 176.873 176.600 -0.158 0.000 1.081 328 E CA 1.129 57.439 56.400 -0.150 0.000 0.781 328 E CB -0.776 28.857 29.700 -0.112 0.000 1.372 328 E HN 0.474 nan 8.360 nan 0.000 0.423 329 K N -0.403 119.933 120.400 -0.107 0.000 2.483 329 K HA 0.109 4.430 4.320 0.001 0.000 0.206 329 K C 0.105 176.656 176.600 -0.081 0.000 1.086 329 K CA 0.769 57.004 56.287 -0.087 0.000 1.052 329 K CB 1.088 33.556 32.500 -0.052 0.000 0.904 329 K HN 0.346 nan 8.250 nan 0.000 0.557 330 T N -3.273 111.225 114.554 -0.093 0.000 2.916 330 T HA 0.845 5.195 4.350 0.001 0.000 0.292 330 T C 0.293 174.927 174.700 -0.110 0.000 1.064 330 T CA -0.940 61.109 62.100 -0.084 0.000 1.011 330 T CB 2.279 71.110 68.868 -0.061 0.000 1.152 330 T HN 0.019 nan 8.240 nan 0.000 0.510 331 G N -0.095 108.629 108.800 -0.126 0.000 2.658 331 G HA2 0.749 4.709 3.960 0.001 0.000 0.292 331 G HA3 0.749 4.709 3.960 0.001 0.000 0.292 331 G C -1.521 173.195 174.900 -0.307 0.000 1.320 331 G CA -1.125 43.868 45.100 -0.178 0.000 0.933 331 G HN 0.912 nan 8.290 nan 0.000 0.476 332 I N 0.108 120.366 120.570 -0.520 0.000 2.569 332 I HA 0.360 4.531 4.170 0.001 0.000 0.290 332 I C -1.437 174.402 176.117 -0.463 0.000 1.088 332 I CA -0.788 60.115 61.300 -0.662 0.000 1.047 332 I CB 2.396 39.520 38.000 -1.460 0.000 1.237 332 I HN 0.227 nan 8.210 nan 0.000 0.421 333 L N 5.008 126.138 121.223 -0.154 0.000 2.333 333 L HA 0.588 4.929 4.340 0.001 0.000 0.280 333 L C -0.378 176.571 176.870 0.131 0.000 1.004 333 L CA 0.046 54.901 54.840 0.025 0.000 0.820 333 L CB 1.879 43.939 42.059 0.001 0.000 1.247 333 L HN 0.529 nan 8.230 nan 0.000 0.416 334 T N 4.274 118.981 114.554 0.256 0.000 2.767 334 T HA 0.656 5.006 4.350 0.001 0.000 0.284 334 T C -0.509 174.143 174.700 -0.080 0.000 0.973 334 T CA -0.375 61.830 62.100 0.175 0.000 0.996 334 T CB 1.199 70.261 68.868 0.324 0.000 0.927 334 T HN 0.320 nan 8.240 nan 0.000 0.456 335 V N 3.744 123.516 119.914 -0.238 0.000 2.555 335 V HA 0.698 4.818 4.120 0.001 0.000 0.302 335 V C 0.538 176.264 176.094 -0.614 0.000 1.038 335 V CA -0.995 60.996 62.300 -0.515 0.000 0.887 335 V CB 1.785 33.166 31.823 -0.737 0.000 0.991 335 V HN 1.068 nan 8.190 nan 0.000 0.434 336 T N 1.010 115.169 114.554 -0.658 0.000 2.950 336 T HA 0.828 5.179 4.350 0.001 0.000 0.288 336 T C -1.102 173.098 174.700 -0.833 0.000 1.035 336 T CA -0.600 61.200 62.100 -0.501 0.000 1.028 336 T CB 1.754 70.510 68.868 -0.188 0.000 1.109 336 T HN 0.402 nan 8.240 nan 0.000 0.514 337 Y N -0.597 119.650 120.300 -0.089 0.000 2.609 337 Y HA 0.413 4.963 4.550 0.001 0.000 0.342 337 Y C 1.442 177.307 175.900 -0.059 0.000 1.058 337 Y CA -1.113 56.913 58.100 -0.123 0.000 1.055 337 Y CB 1.623 39.971 38.460 -0.187 0.000 1.292 337 Y HN 0.917 nan 8.280 nan 0.000 0.476 338 H N -1.062 118.123 119.070 0.192 0.000 2.539 338 H HA 0.350 4.906 4.556 0.001 0.000 0.267 338 H C -0.390 175.030 175.328 0.154 0.000 0.982 338 H CA 0.666 56.790 56.048 0.127 0.000 1.146 338 H CB 0.537 30.339 29.762 0.067 0.000 1.382 338 H HN 0.378 nan 8.280 nan 0.000 0.577 339 S N -0.413 115.338 115.700 0.084 0.000 2.567 339 S HA 0.134 4.604 4.470 0.001 0.000 0.270 339 S C 0.182 174.794 174.600 0.020 0.000 1.152 339 S CA -0.902 57.377 58.200 0.131 0.000 0.835 339 S CB 2.443 65.751 63.200 0.180 0.000 1.115 339 S HN 0.206 nan 8.310 nan 0.000 0.459 340 E N 0.795 121.014 120.200 0.032 0.000 2.153 340 E HA -0.113 4.238 4.350 0.001 0.000 0.194 340 E C 1.873 178.417 176.600 -0.094 0.000 0.988 340 E CA 1.765 58.130 56.400 -0.059 0.000 0.811 340 E CB -0.323 29.379 29.700 0.003 0.000 0.746 340 E HN 0.881 nan 8.360 nan 0.000 0.466 341 T N -1.020 113.516 114.554 -0.030 0.000 2.821 341 T HA -0.219 4.132 4.350 0.001 0.000 0.267 341 T C 1.971 176.630 174.700 -0.069 0.000 1.046 341 T CA 1.106 63.185 62.100 -0.035 0.000 1.139 341 T CB -0.132 68.745 68.868 0.015 0.000 0.871 341 T HN 0.085 nan 8.240 nan 0.000 0.454 342 Q N 1.036 120.794 119.800 -0.069 0.000 2.084 342 Q HA -0.163 4.178 4.340 0.001 0.000 0.202 342 Q C 2.635 178.541 176.000 -0.156 0.000 0.978 342 Q CA 1.373 57.139 55.803 -0.062 0.000 0.844 342 Q CB -0.163 28.458 28.738 -0.196 0.000 0.898 342 Q HN 0.603 nan 8.270 nan 0.000 0.426 343 R N -0.568 119.653 120.500 -0.465 0.000 2.083 343 R HA -0.141 4.199 4.340 0.001 0.000 0.237 343 R C 2.129 178.193 176.300 -0.394 0.000 1.137 343 R CA 2.093 57.617 56.100 -0.959 0.000 0.951 343 R CB -0.380 29.278 30.300 -1.070 0.000 0.851 343 R HN 0.243 nan 8.270 nan 0.000 0.434 344 T N 0.827 115.234 114.554 -0.246 0.000 2.720 344 T HA -0.138 4.212 4.350 0.001 0.000 0.268 344 T C 1.609 176.238 174.700 -0.119 0.000 1.037 344 T CA 1.764 63.780 62.100 -0.141 0.000 1.144 344 T CB -0.083 68.723 68.868 -0.104 0.000 0.864 344 T HN 0.360 nan 8.240 nan 0.000 0.444 345 K N 0.116 120.423 120.400 -0.156 0.000 2.097 345 K HA -0.018 4.302 4.320 0.001 0.000 0.206 345 K C 1.959 178.389 176.600 -0.284 0.000 1.049 345 K CA 1.081 57.204 56.287 -0.274 0.000 0.933 345 K CB -0.310 31.930 32.500 -0.432 0.000 0.717 345 K HN 0.334 nan 8.250 nan 0.000 0.442 346 F N 1.687 121.496 119.950 -0.236 0.000 2.102 346 F HA -0.184 4.344 4.527 0.002 0.000 0.298 346 F C 1.714 177.498 175.800 -0.026 0.000 1.105 346 F CA 1.357 59.359 58.000 0.005 0.000 1.239 346 F CB -0.140 38.971 39.000 0.185 0.000 0.991 346 F HN -0.116 nan 8.300 nan 0.000 0.474 347 L N 0.306 121.611 121.223 0.136 0.000 2.131 347 L HA -0.230 4.111 4.340 0.001 0.000 0.210 347 L C 1.755 178.580 176.870 -0.074 0.000 1.092 347 L CA 1.105 55.970 54.840 0.042 0.000 0.759 347 L CB -0.718 41.368 42.059 0.046 0.000 0.903 347 L HN 0.208 nan 8.230 nan 0.000 0.435 348 N N -1.021 117.624 118.700 -0.092 0.000 2.463 348 N HA -0.061 4.680 4.740 0.001 0.000 0.181 348 N C 1.601 177.047 175.510 -0.107 0.000 1.078 348 N CA 1.438 54.433 53.050 -0.092 0.000 0.902 348 N CB 0.191 38.627 38.487 -0.086 0.000 0.970 348 N HN 0.437 nan 8.380 nan 0.000 0.451 349 T N -3.976 110.491 114.554 -0.146 0.000 2.958 349 T HA 0.264 4.615 4.350 0.001 0.000 0.256 349 T C 0.477 175.095 174.700 -0.138 0.000 0.983 349 T CA -0.169 61.869 62.100 -0.104 0.000 0.924 349 T CB 0.217 69.064 68.868 -0.036 0.000 1.136 349 T HN -0.262 nan 8.240 nan 0.000 0.506 350 V N 2.054 121.797 119.914 -0.285 0.000 2.483 350 V HA 0.796 4.917 4.120 0.001 0.000 0.295 350 V C 0.204 176.152 176.094 -0.244 0.000 1.035 350 V CA -1.313 60.784 62.300 -0.337 0.000 0.896 350 V CB 1.301 32.672 31.823 -0.752 0.000 0.986 350 V HN 0.566 nan 8.190 nan 0.000 0.447 351 A N 5.672 128.406 122.820 -0.144 0.000 2.279 351 A HA 0.736 5.057 4.320 0.001 0.000 0.306 351 A C -0.444 177.105 177.584 -0.058 0.000 1.300 351 A CA -0.237 51.751 52.037 -0.082 0.000 0.925 351 A CB -0.137 18.834 19.000 -0.048 0.000 1.152 351 A HN 0.995 nan 8.150 nan 0.000 0.544 352 I N 1.240 121.788 120.570 -0.035 0.000 2.460 352 I HA 0.700 4.870 4.170 0.001 0.000 0.298 352 I C -2.652 173.470 176.117 0.007 0.000 0.989 352 I CA -2.415 58.886 61.300 0.003 0.000 1.173 352 I CB 1.023 39.050 38.000 0.045 0.000 1.338 352 I HN 0.296 nan 8.210 nan 0.000 0.456 353 P HA 0.083 nan 4.420 nan 0.000 0.265 353 P C -0.236 177.070 177.300 0.010 0.000 1.187 353 P CA 0.083 63.189 63.100 0.010 0.000 0.766 353 P CB 0.429 32.137 31.700 0.013 0.000 0.820 354 D N 0.347 120.751 120.400 0.006 0.000 2.350 354 D HA -0.101 4.540 4.640 0.001 0.000 0.216 354 D C 1.340 177.644 176.300 0.007 0.000 0.968 354 D CA 1.117 55.120 54.000 0.006 0.000 0.894 354 D CB -0.174 40.628 40.800 0.003 0.000 0.909 354 D HN 0.387 nan 8.370 nan 0.000 0.520 355 S N -0.634 115.070 115.700 0.006 0.000 2.603 355 S HA 0.087 4.558 4.470 0.001 0.000 0.220 355 S C 0.714 175.317 174.600 0.005 0.000 0.967 355 S CA -0.363 57.840 58.200 0.004 0.000 0.920 355 S CB 0.308 63.510 63.200 0.002 0.000 0.773 355 S HN -0.113 nan 8.310 nan 0.000 0.529 356 V N 2.173 122.093 119.914 0.010 0.000 2.417 356 V HA 0.375 4.496 4.120 0.001 0.000 0.291 356 V C -0.110 175.995 176.094 0.019 0.000 1.024 356 V CA -0.787 61.521 62.300 0.012 0.000 0.861 356 V CB 1.621 33.456 31.823 0.020 0.000 0.985 356 V HN 0.447 nan 8.190 nan 0.000 0.436 357 Q N 4.279 124.088 119.800 0.015 0.000 2.286 357 Q HA 0.509 4.849 4.340 0.001 0.000 0.257 357 Q C -1.078 174.945 176.000 0.038 0.000 0.941 357 Q CA -0.284 55.532 55.803 0.022 0.000 0.912 357 Q CB 0.985 29.731 28.738 0.015 0.000 1.192 357 Q HN 0.696 nan 8.270 nan 0.000 0.410 358 I N 5.106 125.703 120.570 0.045 0.000 2.362 358 I HA 0.259 4.429 4.170 0.001 0.000 0.289 358 I C -0.931 175.221 176.117 0.059 0.000 0.994 358 I CA -0.923 60.414 61.300 0.061 0.000 1.158 358 I CB 1.416 39.455 38.000 0.064 0.000 1.315 358 I HN 0.510 nan 8.210 nan 0.000 0.451 359 L N 8.600 129.871 121.223 0.080 0.000 2.325 359 L HA 0.577 4.918 4.340 0.001 0.000 0.281 359 L C -0.779 176.129 176.870 0.063 0.000 1.004 359 L CA -0.377 54.517 54.840 0.090 0.000 0.823 359 L CB 1.647 43.796 42.059 0.151 0.000 1.236 359 L HN 0.281 nan 8.230 nan 0.000 0.415 360 V N 5.196 125.126 119.914 0.026 0.000 2.539 360 V HA 0.991 5.111 4.120 0.001 0.000 0.292 360 V C 0.660 176.736 176.094 -0.031 0.000 1.045 360 V CA 0.412 62.691 62.300 -0.035 0.000 0.945 360 V CB 0.828 32.619 31.823 -0.053 0.000 0.993 360 V HN 1.041 nan 8.190 nan 0.000 0.464 361 G N 2.677 111.406 108.800 -0.119 0.000 2.450 361 G HA2 0.508 4.469 3.960 0.001 0.000 0.273 361 G HA3 0.508 4.469 3.960 0.001 0.000 0.273 361 G C -2.193 172.562 174.900 -0.243 0.000 1.221 361 G CA -0.380 44.691 45.100 -0.049 0.000 0.900 361 G HN 0.380 nan 8.290 nan 0.000 0.483 362 Y N -0.489 119.822 120.300 0.018 0.000 2.638 362 Y HA 0.782 5.333 4.550 0.002 0.000 0.339 362 Y C 0.311 176.224 175.900 0.022 0.000 1.084 362 Y CA -0.794 57.310 58.100 0.007 0.000 1.068 362 Y CB 2.588 41.045 38.460 -0.005 0.000 1.294 362 Y HN 0.803 nan 8.280 nan 0.000 0.480 363 M N 0.023 119.752 119.600 0.215 0.000 2.413 363 M HA 0.529 5.009 4.480 0.001 0.000 0.287 363 M C -1.355 175.015 176.300 0.116 0.000 1.186 363 M CA -0.864 54.520 55.300 0.140 0.000 0.927 363 M CB 2.125 34.784 32.600 0.098 0.000 1.715 363 M HN 0.590 nan 8.290 nan 0.000 0.478 364 T N 1.576 116.179 114.554 0.082 0.000 2.870 364 T HA 0.556 4.907 4.350 0.001 0.000 0.300 364 T C -0.108 174.635 174.700 0.070 0.000 0.989 364 T CA -0.319 61.819 62.100 0.062 0.000 1.139 364 T CB 0.527 69.421 68.868 0.043 0.000 0.920 364 T HN 0.782 nan 8.240 nan 0.000 0.537 365 M N 0.000 119.658 119.600 0.096 0.000 2.572 365 M HA 0.000 4.481 4.480 0.001 0.000 0.227 365 M CA 0.000 55.349 55.300 0.082 0.000 0.988 365 M CB 0.000 32.652 32.600 0.086 0.000 1.302 365 M HN 0.000 nan 8.290 nan 0.000 0.411