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 3ded_1_A DATA FIRST_RESID 341 DATA SEQUENCE DEIVQREDGS WLVDGXVSLD RFREFFELEA PLPGEAGGNI HTLAGVXLYQ DATA SEQUENCE LGRVPSVTDR FEWNGFSFEV VDXDRTRVDK ILVQRHH 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 341 D HA 0.000 nan 4.640 nan 0.000 0.175 341 D C 0.000 176.135 176.300 -0.274 0.000 2.045 341 D CA 0.000 53.700 54.000 -0.501 0.000 0.868 341 D CB 0.000 39.961 40.800 -1.399 0.000 0.688 342 E N 2.257 122.371 120.200 -0.144 0.000 2.676 342 E HA 0.462 4.818 4.350 0.010 0.000 0.318 342 E C -0.437 176.149 176.600 -0.024 0.000 1.514 342 E CA 0.155 56.522 56.400 -0.056 0.000 1.667 342 E CB -0.442 29.253 29.700 -0.010 0.000 1.336 342 E HN 0.418 nan 8.360 nan 0.000 0.492 343 I N -0.177 120.356 120.570 -0.060 0.000 2.802 343 I HA 0.573 4.749 4.170 0.010 0.000 0.298 343 I C -0.801 175.470 176.117 0.256 0.000 1.176 343 I CA -0.892 60.465 61.300 0.095 0.000 1.025 343 I CB 2.238 nan 38.000 nan 0.000 1.243 343 I HN -0.046 nan 8.210 nan 0.000 0.424 344 V N 3.798 123.907 119.914 0.324 0.000 2.656 344 V HA 0.580 4.706 4.120 0.010 0.000 0.307 344 V C -0.157 175.954 176.094 0.029 0.000 1.051 344 V CA -0.842 61.570 62.300 0.187 0.000 0.893 344 V CB 1.596 33.461 31.823 0.071 0.000 0.999 344 V HN 1.001 nan 8.190 nan 0.000 0.426 345 Q N 3.329 122.896 119.800 -0.388 0.000 2.256 345 Q HA 0.470 4.816 4.340 0.010 0.000 0.254 345 Q C -0.148 175.604 176.000 -0.413 0.000 0.916 345 Q CA -0.536 54.755 55.803 -0.853 0.000 0.932 345 Q CB 1.134 28.963 28.738 -1.514 0.000 1.207 345 Q HN 0.648 nan 8.270 nan 0.000 0.426 346 R N 1.746 122.047 120.500 -0.332 0.000 2.580 346 R HA 0.031 4.378 4.340 0.010 0.000 0.267 346 R C 0.931 177.115 176.300 -0.193 0.000 1.125 346 R CA -0.321 55.665 56.100 -0.189 0.000 1.188 346 R CB 0.424 30.652 30.300 -0.120 0.000 1.155 346 R HN 0.781 nan 8.270 nan 0.000 0.586 347 E N 0.960 121.086 120.200 -0.124 0.000 2.118 347 E HA -0.223 4.133 4.350 0.010 0.000 0.195 347 E C 0.678 177.218 176.600 -0.100 0.000 0.992 347 E CA 1.804 58.144 56.400 -0.101 0.000 0.804 347 E CB 0.070 29.731 29.700 -0.066 0.000 0.741 347 E HN 0.603 nan 8.360 nan 0.000 0.458 348 D N -1.478 118.863 120.400 -0.099 0.000 2.336 348 D HA 0.039 4.685 4.640 0.010 0.000 0.229 348 D C 1.222 177.450 176.300 -0.121 0.000 1.061 348 D CA 0.806 54.753 54.000 -0.089 0.000 0.875 348 D CB 0.300 41.061 40.800 -0.066 0.000 0.904 348 D HN 0.342 nan 8.370 nan 0.000 0.525 349 G N 0.112 108.806 108.800 -0.176 0.000 2.217 349 G HA2 -0.302 3.664 3.960 0.010 0.000 0.246 349 G HA3 -0.302 3.664 3.960 0.010 0.000 0.246 349 G C 0.501 175.245 174.900 -0.260 0.000 0.990 349 G CA 0.433 45.402 45.100 -0.218 0.000 0.627 349 G HN 0.843 nan 8.290 nan 0.000 0.522 350 S N -0.826 114.758 115.700 -0.194 0.000 2.608 350 S HA 0.595 5.071 4.470 0.010 0.000 0.261 350 S C -0.279 174.239 174.600 -0.138 0.000 1.314 350 S CA 0.087 58.236 58.200 -0.085 0.000 0.992 350 S CB 0.995 64.171 63.200 -0.040 0.000 0.935 350 S HN 0.609 nan 8.310 nan 0.000 0.564 351 W N 0.175 121.514 121.300 0.064 0.000 2.785 351 W HA 0.563 5.229 4.660 0.009 0.000 0.333 351 W C -0.990 175.591 176.519 0.103 0.000 1.062 351 W CA -0.848 56.571 57.345 0.123 0.000 1.233 351 W CB 1.381 31.000 29.460 0.265 0.000 1.413 351 W HN 0.502 nan 8.180 nan 0.000 0.489 352 L N 4.245 125.645 121.223 0.295 0.000 2.260 352 L HA 0.564 4.911 4.340 0.010 0.000 0.289 352 L C -0.355 176.658 176.870 0.239 0.000 1.057 352 L CA -0.799 54.168 54.840 0.212 0.000 0.811 352 L CB 0.278 42.412 42.059 0.124 0.000 1.184 352 L HN 0.091 nan 8.230 nan 0.000 0.429 353 V N 1.891 121.942 119.914 0.228 0.000 2.588 353 V HA 0.285 4.411 4.120 0.010 0.000 0.304 353 V C -0.401 175.784 176.094 0.152 0.000 1.042 353 V CA -1.014 61.415 62.300 0.215 0.000 0.877 353 V CB 2.043 34.056 31.823 0.318 0.000 0.996 353 V HN 0.542 nan 8.190 nan 0.000 0.425 354 D N 3.135 123.602 120.400 0.111 0.000 2.455 354 D HA 0.298 4.945 4.640 0.010 0.000 0.241 354 D C 0.739 177.084 176.300 0.075 0.000 1.138 354 D CA 0.658 54.705 54.000 0.079 0.000 0.877 354 D CB 1.491 42.325 40.800 0.056 0.000 1.187 354 D HN 0.754 nan 8.370 nan 0.000 0.451 358 S N 3.940 119.676 115.700 0.060 0.000 2.585 358 S HA 0.543 5.019 4.470 0.010 0.000 0.273 358 S C 0.935 175.584 174.600 0.082 0.000 1.339 358 S CA -0.227 58.007 58.200 0.057 0.000 1.028 358 S CB 1.166 64.398 63.200 0.054 0.000 0.906 358 S HN 1.042 nan 8.310 nan 0.000 0.528 359 L N 0.626 121.873 121.223 0.040 0.000 2.217 359 L HA -0.048 4.298 4.340 0.010 0.000 0.211 359 L C 1.941 178.884 176.870 0.121 0.000 1.107 359 L CA 0.894 55.754 54.840 0.034 0.000 0.783 359 L CB -0.606 41.402 42.059 -0.085 0.000 0.919 359 L HN 0.671 nan 8.230 nan 0.000 0.442 360 D N 0.359 120.815 120.400 0.095 0.000 2.084 360 D HA -0.157 4.489 4.640 0.010 0.000 0.194 360 D C 2.355 178.727 176.300 0.119 0.000 0.990 360 D CA 1.240 55.296 54.000 0.094 0.000 0.826 360 D CB -0.022 40.818 40.800 0.065 0.000 0.971 360 D HN 0.190 nan 8.370 nan 0.000 0.453 361 R N -0.621 119.950 120.500 0.118 0.000 2.092 361 R HA -0.071 4.275 4.340 0.010 0.000 0.231 361 R C 2.345 178.742 176.300 0.161 0.000 1.119 361 R CA 0.504 56.668 56.100 0.107 0.000 0.970 361 R CB -0.474 29.865 30.300 0.065 0.000 0.864 361 R HN 0.202 nan 8.270 nan 0.000 0.440 362 F N 1.801 121.796 119.950 0.075 0.000 2.069 362 F HA -0.221 4.311 4.527 0.010 0.000 0.298 362 F C 2.396 178.342 175.800 0.243 0.000 1.113 362 F CA 1.622 59.723 58.000 0.167 0.000 1.214 362 F CB 0.018 39.097 39.000 0.132 0.000 0.978 362 F HN -0.174 nan 8.300 nan 0.000 0.474 363 R N 0.172 120.903 120.500 0.384 0.000 2.075 363 R HA -0.142 4.205 4.340 0.010 0.000 0.232 363 R C 2.191 178.569 176.300 0.130 0.000 1.126 363 R CA 1.673 57.931 56.100 0.264 0.000 0.963 363 R CB -0.505 29.934 30.300 0.231 0.000 0.858 363 R HN 0.423 nan 8.270 nan 0.000 0.435 364 E N -0.057 120.203 120.200 0.099 0.000 2.049 364 E HA -0.249 4.108 4.350 0.010 0.000 0.198 364 E C 1.718 178.301 176.600 -0.029 0.000 1.007 364 E CA 1.542 57.967 56.400 0.041 0.000 0.809 364 E CB -0.203 29.527 29.700 0.051 0.000 0.749 364 E HN 0.209 nan 8.360 nan 0.000 0.450 365 F N 0.038 119.851 119.950 -0.229 0.000 2.134 365 F HA -0.149 4.383 4.527 0.010 0.000 0.299 365 F C 1.520 176.952 175.800 -0.612 0.000 1.097 365 F CA 1.263 58.977 58.000 -0.477 0.000 1.264 365 F CB -0.017 38.553 39.000 -0.717 0.000 1.001 365 F HN -0.081 nan 8.300 nan 0.000 0.479 366 F N 0.846 120.616 119.950 -0.300 0.000 2.732 366 F HA 0.173 4.708 4.527 0.013 0.000 0.303 366 F C 0.717 176.441 175.800 -0.125 0.000 1.110 366 F CA -0.032 57.801 58.000 -0.279 0.000 1.355 366 F CB -1.000 37.856 39.000 -0.239 0.000 1.081 366 F HN -0.078 nan 8.300 nan 0.000 0.565 367 E N 1.339 121.528 120.200 -0.019 0.000 2.183 367 E HA -0.228 4.128 4.350 0.010 0.000 0.196 367 E C -0.619 176.041 176.600 0.100 0.000 1.364 367 E CA 0.022 56.436 56.400 0.023 0.000 0.700 367 E CB -1.266 28.420 29.700 -0.023 0.000 1.106 367 E HN 0.385 nan 8.360 nan 0.000 0.347 368 L N 0.572 121.884 121.223 0.149 0.000 2.307 368 L HA 0.218 4.564 4.340 0.010 0.000 0.282 368 L C 1.505 178.472 176.870 0.161 0.000 1.051 368 L CA -0.324 54.632 54.840 0.192 0.000 0.804 368 L CB 1.099 43.329 42.059 0.286 0.000 1.197 368 L HN 0.174 nan 8.230 nan 0.000 0.431 369 E N 1.809 122.096 120.200 0.145 0.000 2.389 369 E HA 0.152 4.509 4.350 0.010 0.000 0.199 369 E C 0.275 176.960 176.600 0.141 0.000 0.978 369 E CA -0.071 56.399 56.400 0.116 0.000 0.912 369 E CB 0.644 30.393 29.700 0.082 0.000 0.907 369 E HN 0.667 nan 8.360 nan 0.000 0.494 370 A N 2.989 125.928 122.820 0.199 0.000 2.331 370 A HA 0.388 4.715 4.320 0.010 0.000 0.283 370 A C -2.414 175.370 177.584 0.333 0.000 1.142 370 A CA -1.441 50.750 52.037 0.256 0.000 0.812 370 A CB 0.087 19.252 19.000 0.275 0.000 1.074 370 A HN -0.147 nan 8.150 nan 0.000 0.497 371 P HA 0.253 nan 4.420 nan 0.000 0.268 371 P C -0.387 176.901 177.300 -0.020 0.000 1.205 371 P CA -0.214 62.924 63.100 0.064 0.000 0.771 371 P CB 0.357 32.053 31.700 -0.008 0.000 0.858 372 L N 5.406 126.398 121.223 -0.386 0.000 2.474 372 L HA 0.239 4.585 4.340 0.010 0.000 0.259 372 L C -1.858 174.568 176.870 -0.739 0.000 1.232 372 L CA -1.268 52.970 54.840 -1.003 0.000 0.821 372 L CB -0.989 40.454 42.059 -1.027 0.000 1.108 372 L HN 0.337 nan 8.230 nan 0.000 0.495 373 P HA 0.049 nan 4.420 nan 0.000 0.260 373 P C 0.710 177.565 177.300 -0.742 0.000 1.172 373 P CA 1.379 64.173 63.100 -0.510 0.000 0.760 373 P CB 0.307 31.764 31.700 -0.405 0.000 0.773 374 G N 2.875 111.143 108.800 -0.887 0.000 2.284 374 G HA2 -0.375 3.591 3.960 0.010 0.000 0.261 374 G HA3 -0.375 3.591 3.960 0.010 0.000 0.261 374 G C 1.205 175.658 174.900 -0.744 0.000 0.997 374 G CA 0.543 44.793 45.100 -1.418 0.000 0.621 374 G HN 0.552 nan 8.290 nan 0.000 0.534 375 E N 0.702 120.574 120.200 -0.546 0.000 2.085 375 E HA 0.019 4.375 4.350 0.010 0.000 0.194 375 E C 2.846 179.287 176.600 -0.264 0.000 0.994 375 E CA 1.718 57.890 56.400 -0.381 0.000 0.801 375 E CB -0.400 29.111 29.700 -0.315 0.000 0.743 375 E HN 0.923 nan 8.360 nan 0.000 0.453 376 A N 0.673 123.367 122.820 -0.209 0.000 1.986 376 A HA -0.152 4.175 4.320 0.010 0.000 0.220 376 A C 2.356 179.869 177.584 -0.117 0.000 1.171 376 A CA 1.744 53.709 52.037 -0.121 0.000 0.640 376 A CB -1.119 17.835 19.000 -0.076 0.000 0.811 376 A HN 0.458 nan 8.150 nan 0.000 0.451 377 G N -2.006 106.698 108.800 -0.161 0.000 2.509 377 G HA2 0.271 4.238 3.960 0.010 0.000 0.218 377 G HA3 0.271 4.238 3.960 0.010 0.000 0.218 377 G C 1.315 176.146 174.900 -0.115 0.000 1.124 377 G CA 0.880 45.906 45.100 -0.123 0.000 0.776 377 G HN 1.725 nan 8.290 nan 0.000 0.547 378 G N -0.062 108.643 108.800 -0.158 0.000 2.175 378 G HA2 -0.269 3.698 3.960 0.010 0.000 0.244 378 G HA3 -0.269 3.698 3.960 0.010 0.000 0.244 378 G C 0.943 175.742 174.900 -0.168 0.000 0.982 378 G CA 0.427 45.453 45.100 -0.123 0.000 0.641 378 G HN 0.447 nan 8.290 nan 0.000 0.527 379 N N 0.130 118.690 118.700 -0.233 0.000 2.280 379 N HA 0.264 5.010 4.740 0.010 0.000 0.192 379 N C 0.506 175.772 175.510 -0.406 0.000 1.109 379 N CA 0.523 53.450 53.050 -0.206 0.000 0.855 379 N CB 0.608 39.029 38.487 -0.109 0.000 0.974 379 N HN 0.533 nan 8.380 nan 0.000 0.482 380 I N -0.385 119.779 120.570 -0.676 0.000 2.466 380 I HA 0.217 4.393 4.170 0.010 0.000 0.289 380 I C -0.005 175.654 176.117 -0.764 0.000 1.026 380 I CA -0.514 60.429 61.300 -0.594 0.000 1.078 380 I CB 1.742 39.479 38.000 -0.438 0.000 1.249 380 I HN -0.042 nan 8.210 nan 0.000 0.429 381 H N 1.717 120.722 119.070 -0.109 0.000 3.535 381 H HA 0.148 4.711 4.556 0.012 0.000 0.260 381 H C 0.032 175.312 175.328 -0.080 0.000 1.173 381 H CA -0.023 55.975 56.048 -0.084 0.000 1.168 381 H CB 1.078 30.806 29.762 -0.057 0.000 1.568 381 H HN 0.636 nan 8.280 nan 0.000 0.602 382 T N -2.347 112.185 114.554 -0.037 0.000 2.896 382 T HA 0.200 4.556 4.350 0.010 0.000 0.297 382 T C 0.617 175.238 174.700 -0.131 0.000 1.108 382 T CA -0.886 61.186 62.100 -0.047 0.000 1.004 382 T CB 1.829 70.691 68.868 -0.011 0.000 1.159 382 T HN -0.018 nan 8.240 nan 0.000 0.499 383 L N 1.865 123.004 121.223 -0.140 0.000 2.079 383 L HA 0.143 4.489 4.340 0.010 0.000 0.210 383 L C 2.773 179.555 176.870 -0.146 0.000 1.081 383 L CA 2.573 57.277 54.840 -0.226 0.000 0.752 383 L CB -1.346 40.600 42.059 -0.188 0.000 0.896 383 L HN 0.974 nan 8.230 nan 0.000 0.433 384 A N -0.656 122.123 122.820 -0.069 0.000 1.908 384 A HA -0.132 4.195 4.320 0.010 0.000 0.218 384 A C 2.365 179.917 177.584 -0.053 0.000 1.181 384 A CA 1.634 53.650 52.037 -0.035 0.000 0.627 384 A CB -1.554 17.441 19.000 -0.009 0.000 0.818 384 A HN 0.515 nan 8.150 nan 0.000 0.445 385 G N -0.557 108.196 108.800 -0.077 0.000 2.432 385 G HA2 0.066 4.032 3.960 0.010 0.000 0.219 385 G HA3 0.066 4.032 3.960 0.010 0.000 0.219 385 G C 0.931 175.762 174.900 -0.115 0.000 1.135 385 G CA 1.003 46.050 45.100 -0.088 0.000 0.767 385 G HN 0.358 nan 8.290 nan 0.000 0.550 389 Y N 2.035 122.238 120.300 -0.162 0.000 2.114 389 Y HA -0.339 4.217 4.550 0.010 0.000 0.282 389 Y C 2.595 178.356 175.900 -0.232 0.000 1.165 389 Y CA 2.809 60.794 58.100 -0.191 0.000 1.148 389 Y CB 0.061 38.384 38.460 -0.229 0.000 0.972 389 Y HN 0.210 nan 8.280 nan 0.000 0.504 390 Q N 0.125 119.775 119.800 -0.249 0.000 2.096 390 Q HA 0.020 4.366 4.340 0.010 0.000 0.197 390 Q C 1.763 177.563 176.000 -0.333 0.000 0.964 390 Q CA 1.917 57.439 55.803 -0.467 0.000 0.838 390 Q CB -0.164 28.030 28.738 -0.908 0.000 0.906 390 Q HN 0.635 nan 8.270 nan 0.000 0.444 391 L N -1.129 119.986 121.223 -0.180 0.000 2.616 391 L HA 0.412 4.758 4.340 0.010 0.000 0.229 391 L C 0.674 177.499 176.870 -0.075 0.000 1.110 391 L CA 0.057 54.849 54.840 -0.080 0.000 0.884 391 L CB 0.361 42.438 42.059 0.029 0.000 1.115 391 L HN 0.313 nan 8.230 nan 0.000 0.481 392 G N -0.028 108.711 108.800 -0.101 0.000 2.612 392 G HA2 -0.173 3.793 3.960 0.010 0.000 0.686 392 G HA3 -0.173 3.793 3.960 0.010 0.000 0.686 392 G C 0.111 174.983 174.900 -0.046 0.000 1.274 392 G CA -0.754 44.299 45.100 -0.079 0.000 0.849 392 G HN -0.086 nan 8.290 nan 0.000 0.595 393 R N -0.895 119.582 120.500 -0.039 0.000 2.120 393 R HA 0.046 4.392 4.340 0.010 0.000 0.234 393 R C 1.471 177.764 176.300 -0.012 0.000 1.123 393 R CA 1.560 57.646 56.100 -0.023 0.000 0.975 393 R CB -0.662 29.625 30.300 -0.021 0.000 0.866 393 R HN 1.129 nan 8.270 nan 0.000 0.446 394 V N 3.804 123.712 119.914 -0.011 0.000 2.380 394 V HA 0.298 4.424 4.120 0.010 0.000 0.268 394 V C -2.347 173.749 176.094 0.004 0.000 1.008 394 V CA -1.969 60.330 62.300 -0.001 0.000 0.823 394 V CB 1.474 33.297 31.823 -0.001 0.000 1.053 394 V HN 0.060 nan 8.190 nan 0.000 0.446 395 P HA 0.492 nan 4.420 nan 0.000 0.276 395 P C -0.465 176.851 177.300 0.028 0.000 1.261 395 P CA -0.159 62.955 63.100 0.023 0.000 0.800 395 P CB 1.223 32.946 31.700 0.038 0.000 1.066 396 S N -0.727 114.994 115.700 0.034 0.000 2.568 396 S HA 0.349 4.825 4.470 0.010 0.000 0.302 396 S C -0.161 174.464 174.600 0.042 0.000 1.082 396 S CA -0.844 57.376 58.200 0.033 0.000 1.009 396 S CB 1.241 64.458 63.200 0.028 0.000 1.069 396 S HN 0.265 nan 8.310 nan 0.000 0.500 397 V N 3.170 123.107 119.914 0.038 0.000 2.752 397 V HA 0.071 4.197 4.120 0.010 0.000 0.306 397 V C 1.559 177.679 176.094 0.043 0.000 1.099 397 V CA 1.747 64.071 62.300 0.041 0.000 1.240 397 V CB -0.253 31.590 31.823 0.034 0.000 0.887 397 V HN 1.357 nan 8.190 nan 0.000 0.499 398 T N 1.102 115.686 114.554 0.050 0.000 7.113 398 T HA -0.211 4.145 4.350 0.010 0.000 0.290 398 T C 0.074 174.812 174.700 0.064 0.000 2.138 398 T CA 0.625 62.756 62.100 0.051 0.000 3.555 398 T CB -1.849 67.043 68.868 0.040 0.000 1.347 398 T HN 0.646 nan 8.240 nan 0.000 0.958 399 D N 2.233 122.676 120.400 0.073 0.000 2.525 399 D HA 0.520 5.166 4.640 0.010 0.000 0.235 399 D C 0.494 176.873 176.300 0.131 0.000 1.137 399 D CA 0.561 54.620 54.000 0.098 0.000 0.868 399 D CB 0.578 41.438 40.800 0.100 0.000 1.180 399 D HN 0.755 nan 8.370 nan 0.000 0.465 400 R N 1.359 121.953 120.500 0.158 0.000 2.740 400 R HA 0.583 4.929 4.340 0.010 0.000 0.273 400 R C -1.406 175.056 176.300 0.271 0.000 0.998 400 R CA -0.768 55.420 56.100 0.148 0.000 0.900 400 R CB 1.221 31.573 30.300 0.087 0.000 1.223 400 R HN 0.409 nan 8.270 nan 0.000 0.466 401 F N -0.903 119.156 119.950 0.182 0.000 2.745 401 F HA 0.621 5.151 4.527 0.006 0.000 0.316 401 F C -1.415 174.566 175.800 0.302 0.000 1.155 401 F CA -1.016 57.097 58.000 0.189 0.000 0.937 401 F CB 1.431 40.520 39.000 0.148 0.000 1.361 401 F HN 0.407 nan 8.300 nan 0.000 0.472 402 E N 0.122 120.613 120.200 0.485 0.000 2.277 402 E HA 0.494 4.851 4.350 0.010 0.000 0.266 402 E C -2.300 174.708 176.600 0.681 0.000 0.901 402 E CA -0.753 55.900 56.400 0.422 0.000 0.782 402 E CB 3.031 32.860 29.700 0.215 0.000 1.228 402 E HN 0.739 nan 8.360 nan 0.000 0.424 403 W N 3.619 125.189 121.300 0.450 0.000 3.775 403 W HA 0.261 4.925 4.660 0.007 0.000 0.315 403 W C -0.796 175.961 176.519 0.397 0.000 1.169 403 W CA -0.388 57.210 57.345 0.422 0.000 1.266 403 W CB 0.716 30.473 29.460 0.495 0.000 1.269 403 W HN 0.599 nan 8.180 nan 0.000 0.471 404 N N 4.262 122.729 118.700 -0.388 0.000 2.727 404 N HA -0.170 4.576 4.740 0.010 0.000 0.249 404 N C 0.851 176.278 175.510 -0.138 0.000 1.048 404 N CA 3.077 55.784 53.050 -0.571 0.000 0.714 404 N CB -1.090 36.461 38.487 -1.561 0.000 0.959 404 N HN 1.874 nan 8.380 nan 0.000 0.544 405 G N -2.547 106.262 108.800 0.015 0.000 2.159 405 G HA2 -0.290 3.676 3.960 0.010 0.000 0.256 405 G HA3 -0.290 3.676 3.960 0.010 0.000 0.256 405 G C 0.060 174.936 174.900 -0.040 0.000 0.977 405 G CA 0.345 45.449 45.100 0.006 0.000 0.652 405 G HN 0.442 nan 8.290 nan 0.000 0.531 406 F N 1.240 121.230 119.950 0.067 0.000 2.538 406 F HA 0.688 5.219 4.527 0.008 0.000 0.325 406 F C 0.783 176.588 175.800 0.008 0.000 1.066 406 F CA -0.208 57.783 58.000 -0.015 0.000 0.946 406 F CB 2.257 41.197 39.000 -0.099 0.000 1.199 406 F HN 0.242 nan 8.300 nan 0.000 0.473 407 S N 1.121 116.843 115.700 0.036 0.000 2.578 407 S HA 0.806 5.282 4.470 0.010 0.000 0.301 407 S C -1.258 173.047 174.600 -0.492 0.000 1.091 407 S CA -0.650 57.508 58.200 -0.070 0.000 1.032 407 S CB 1.384 64.636 63.200 0.087 0.000 1.064 407 S HN 0.388 nan 8.310 nan 0.000 0.508 408 F N 0.281 120.066 119.950 -0.275 0.000 2.536 408 F HA 0.541 5.072 4.527 0.007 0.000 0.322 408 F C 0.079 175.732 175.800 -0.244 0.000 1.144 408 F CA -0.504 57.302 58.000 -0.324 0.000 0.924 408 F CB 1.989 40.568 39.000 -0.701 0.000 1.181 408 F HN 0.763 nan 8.300 nan 0.000 0.438 409 E N 2.705 122.941 120.200 0.060 0.000 2.234 409 E HA 0.524 4.880 4.350 0.010 0.000 0.266 409 E C -1.424 175.231 176.600 0.091 0.000 0.877 409 E CA -0.795 55.647 56.400 0.070 0.000 0.758 409 E CB 2.189 31.922 29.700 0.055 0.000 1.170 409 E HN 0.429 nan 8.360 nan 0.000 0.415 410 V N 5.461 125.432 119.914 0.095 0.000 2.450 410 V HA -0.003 4.123 4.120 0.010 0.000 0.281 410 V C 1.173 177.308 176.094 0.069 0.000 1.019 410 V CA 0.264 62.616 62.300 0.085 0.000 1.062 410 V CB 0.648 32.519 31.823 0.081 0.000 0.979 410 V HN 0.679 nan 8.190 nan 0.000 0.477 411 V N 0.700 120.654 119.914 0.066 0.000 3.635 411 V HA 0.426 4.553 4.120 0.010 0.000 0.266 411 V C 0.320 176.442 176.094 0.047 0.000 1.316 411 V CA 0.559 62.892 62.300 0.055 0.000 1.060 411 V CB 0.507 32.364 31.823 0.057 0.000 0.820 411 V HN 0.776 nan 8.190 nan 0.000 0.447 415 R N -0.462 120.046 120.500 0.012 0.000 3.883 415 R HA -0.292 4.054 4.340 0.010 0.000 0.407 415 R C 1.512 177.818 176.300 0.011 0.000 0.242 415 R CA 2.437 58.544 56.100 0.010 0.000 1.306 415 R CB -1.646 28.659 30.300 0.008 0.000 0.973 415 R HN 0.489 nan 8.270 nan 0.000 0.574 416 T N 0.129 114.688 114.554 0.009 0.000 3.113 416 T HA 0.037 4.393 4.350 0.010 0.000 0.256 416 T C 0.842 175.548 174.700 0.010 0.000 1.131 416 T CA 0.743 62.848 62.100 0.008 0.000 1.074 416 T CB -0.084 68.787 68.868 0.005 0.000 0.944 416 T HN 0.431 nan 8.240 nan 0.000 0.516 417 R N 1.340 121.847 120.500 0.012 0.000 2.297 417 R HA 0.444 4.790 4.340 0.010 0.000 0.308 417 R C -1.037 175.274 176.300 0.019 0.000 1.029 417 R CA -0.572 55.536 56.100 0.014 0.000 0.929 417 R CB 0.903 31.211 30.300 0.013 0.000 1.046 417 R HN 0.090 nan 8.270 nan 0.000 0.461 418 V N 5.468 125.394 119.914 0.021 0.000 2.397 418 V HA -0.015 4.111 4.120 0.010 0.000 0.262 418 V C 0.638 176.751 176.094 0.032 0.000 1.047 418 V CA 0.356 62.674 62.300 0.030 0.000 1.003 418 V CB 0.772 32.614 31.823 0.032 0.000 1.037 418 V HN 0.892 nan 8.190 nan 0.000 0.480 419 D N 3.442 123.864 120.400 0.036 0.000 2.324 419 D HA 0.096 4.742 4.640 0.010 0.000 0.212 419 D C 0.733 177.062 176.300 0.049 0.000 0.984 419 D CA 0.607 54.629 54.000 0.037 0.000 0.885 419 D CB 0.503 41.322 40.800 0.032 0.000 0.996 419 D HN 0.451 nan 8.370 nan 0.000 0.505 420 K N -0.274 120.161 120.400 0.058 0.000 2.501 420 K HA 0.558 4.884 4.320 0.010 0.000 0.252 420 K C -1.830 174.823 176.600 0.088 0.000 0.934 420 K CA -0.499 55.833 56.287 0.074 0.000 0.797 420 K CB 1.502 34.042 32.500 0.067 0.000 1.270 420 K HN -0.088 nan 8.250 nan 0.000 0.431 421 I N 3.725 124.365 120.570 0.116 0.000 2.498 421 I HA 0.361 4.537 4.170 0.010 0.000 0.290 421 I C -1.058 175.153 176.117 0.156 0.000 1.032 421 I CA -1.095 60.289 61.300 0.139 0.000 1.073 421 I CB 1.824 39.926 38.000 0.170 0.000 1.251 421 I HN 0.463 nan 8.210 nan 0.000 0.426 422 L N 8.110 129.409 121.223 0.126 0.000 2.278 422 L HA 0.498 4.844 4.340 0.010 0.000 0.287 422 L C -0.662 176.260 176.870 0.088 0.000 1.072 422 L CA 0.050 54.959 54.840 0.114 0.000 0.819 422 L CB 0.808 42.911 42.059 0.075 0.000 1.176 422 L HN 0.340 nan 8.230 nan 0.000 0.435 423 V N 5.705 125.697 119.914 0.129 0.000 2.459 423 V HA 0.568 4.694 4.120 0.010 0.000 0.295 423 V C -0.296 175.819 176.094 0.034 0.000 1.029 423 V CA -0.580 61.725 62.300 0.008 0.000 0.874 423 V CB 1.535 33.449 31.823 0.151 0.000 0.985 423 V HN 0.838 nan 8.190 nan 0.000 0.438 424 Q N 3.389 123.107 119.800 -0.137 0.000 2.309 424 Q HA 0.490 4.836 4.340 0.010 0.000 0.273 424 Q C -0.957 174.693 176.000 -0.585 0.000 1.040 424 Q CA -0.787 54.862 55.803 -0.256 0.000 0.834 424 Q CB 2.425 30.991 28.738 -0.286 0.000 1.345 424 Q HN 0.739 nan 8.270 nan 0.000 0.414 425 R N 2.417 122.472 120.500 -0.741 0.000 2.357 425 R HA 0.321 4.668 4.340 0.010 0.000 0.296 425 R C -1.020 174.718 176.300 -0.937 0.000 1.052 425 R CA -0.228 55.275 56.100 -0.995 0.000 0.988 425 R CB 0.672 30.454 30.300 -0.864 0.000 1.025 425 R HN 0.625 nan 8.270 nan 0.000 0.469 426 H N 3.198 121.989 119.070 -0.465 0.000 2.489 426 H HA 0.229 4.794 4.556 0.015 0.000 0.343 426 H C 0.052 175.197 175.328 -0.306 0.000 1.086 426 H CA -0.749 55.094 56.048 -0.341 0.000 1.198 426 H CB 1.240 30.886 29.762 -0.193 0.000 1.490 426 H HN 0.580 nan 8.280 nan 0.000 0.504 427 H N 0.000 119.065 119.070 -0.008 0.000 2.539 427 H HA 0.000 4.562 4.556 0.009 0.000 0.296 427 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 427 H CB 0.000 29.749 29.762 -0.021 0.000 1.292 427 H HN 0.000 nan 8.280 nan 0.000 0.496