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 2pls_1_D DATA FIRST_RESID 343 DATA SEQUENCE SNAVQREDGS WLLDGLIAVP ELKDTLGLRA VPEEEKGVYH TLSGXIXWLL DATA SEQUENCE GRLPQTGDIT FWENWRLEVI DXDSKRIDKV LATKI 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 343 S HA 0.000 nan 4.470 nan 0.000 0.327 343 S C 0.000 174.585 174.600 -0.025 0.000 1.055 343 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 343 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 344 N N 1.974 120.666 118.700 -0.014 0.000 3.439 344 N HA 0.810 5.550 4.740 0.000 0.000 0.343 344 N C -1.382 174.139 175.510 0.018 0.000 1.597 344 N CA -0.190 52.859 53.050 -0.003 0.000 0.733 344 N CB 1.080 39.577 38.487 0.017 0.000 1.973 344 N HN 0.853 nan 8.380 nan 0.000 0.646 345 A N -0.276 122.588 122.820 0.074 0.000 2.491 345 A HA 0.572 4.892 4.320 0.000 0.000 0.293 345 A C -1.168 176.614 177.584 0.330 0.000 1.047 345 A CA -0.459 51.687 52.037 0.181 0.000 0.735 345 A CB 0.614 19.641 19.000 0.046 0.000 1.281 345 A HN 1.199 nan 8.150 nan 0.000 0.398 346 V N 0.044 120.143 119.914 0.309 0.000 2.735 346 V HA 0.775 4.895 4.120 0.000 0.000 0.310 346 V C -0.463 175.600 176.094 -0.051 0.000 1.061 346 V CA -0.689 61.699 62.300 0.146 0.000 0.913 346 V CB 1.541 33.391 31.823 0.044 0.000 1.005 346 V HN 0.987 nan 8.190 nan 0.000 0.428 347 Q N 3.054 122.583 119.800 -0.451 0.000 2.257 347 Q HA 0.510 4.850 4.340 0.000 0.000 0.255 347 Q C -0.130 175.632 176.000 -0.396 0.000 0.920 347 Q CA -0.668 54.639 55.803 -0.827 0.000 0.927 347 Q CB 1.345 29.268 28.738 -1.359 0.000 1.229 347 Q HN 0.834 nan 8.270 nan 0.000 0.433 348 R N 2.003 122.324 120.500 -0.299 0.000 2.637 348 R HA 0.049 4.389 4.340 0.000 0.000 0.269 348 R C 0.855 177.054 176.300 -0.169 0.000 1.089 348 R CA -0.665 55.335 56.100 -0.167 0.000 1.177 348 R CB 0.505 30.745 30.300 -0.099 0.000 1.091 348 R HN 0.692 nan 8.270 nan 0.000 0.540 349 E N 1.515 121.650 120.200 -0.108 0.000 2.209 349 E HA -0.203 4.147 4.350 0.000 0.000 0.196 349 E C 1.070 177.625 176.600 -0.075 0.000 0.993 349 E CA 1.534 57.882 56.400 -0.086 0.000 0.819 349 E CB -0.164 29.502 29.700 -0.056 0.000 0.745 349 E HN 0.614 nan 8.360 nan 0.000 0.477 350 D N -0.985 119.376 120.400 -0.066 0.000 2.349 350 D HA 0.013 4.653 4.640 0.000 0.000 0.224 350 D C 1.360 177.632 176.300 -0.046 0.000 1.029 350 D CA 0.942 54.916 54.000 -0.043 0.000 0.879 350 D CB 0.081 40.868 40.800 -0.023 0.000 0.906 350 D HN 0.194 nan 8.370 nan 0.000 0.528 351 G N -0.027 108.714 108.800 -0.100 0.000 2.234 351 G HA2 -0.287 3.673 3.960 0.000 0.000 0.235 351 G HA3 -0.287 3.673 3.960 0.000 0.000 0.235 351 G C 0.485 175.311 174.900 -0.123 0.000 0.997 351 G CA 0.327 45.357 45.100 -0.118 0.000 0.623 351 G HN 0.851 nan 8.290 nan 0.000 0.514 352 S N -0.580 115.098 115.700 -0.036 0.000 2.576 352 S HA 0.494 4.964 4.470 0.000 0.000 0.272 352 S C -0.192 174.367 174.600 -0.067 0.000 1.352 352 S CA 0.184 58.439 58.200 0.092 0.000 1.021 352 S CB 0.862 64.134 63.200 0.119 0.000 0.887 352 S HN 0.537 nan 8.310 nan 0.000 0.542 353 W N 0.649 122.007 121.300 0.097 0.000 2.632 353 W HA 0.596 5.256 4.660 0.000 0.000 0.328 353 W C -0.783 175.732 176.519 -0.007 0.000 1.044 353 W CA -0.901 56.452 57.345 0.014 0.000 1.225 353 W CB 1.272 30.690 29.460 -0.070 0.000 1.396 353 W HN 0.496 nan 8.180 nan 0.000 0.499 354 L N 4.557 125.907 121.223 0.212 0.000 2.272 354 L HA 0.544 4.884 4.340 0.000 0.000 0.289 354 L C -0.385 176.569 176.870 0.140 0.000 1.032 354 L CA -0.609 54.309 54.840 0.130 0.000 0.810 354 L CB 0.371 42.472 42.059 0.071 0.000 1.205 354 L HN 0.225 nan 8.230 nan 0.000 0.422 355 L N 2.423 123.689 121.223 0.072 0.000 2.365 355 L HA 0.430 4.770 4.340 0.000 0.000 0.273 355 L C -0.158 176.710 176.870 -0.004 0.000 1.000 355 L CA -0.823 54.029 54.840 0.019 0.000 0.819 355 L CB 2.024 44.054 42.059 -0.048 0.000 1.284 355 L HN 0.491 nan 8.230 nan 0.000 0.418 356 D N 1.697 122.091 120.400 -0.010 0.000 2.458 356 D HA 0.001 4.641 4.640 0.000 0.000 0.243 356 D C 1.123 177.402 176.300 -0.036 0.000 1.146 356 D CA 0.465 54.454 54.000 -0.017 0.000 0.877 356 D CB 2.048 42.839 40.800 -0.015 0.000 1.176 356 D HN 0.738 nan 8.370 nan 0.000 0.461 357 G N 3.237 112.018 108.800 -0.031 0.000 2.498 357 G HA2 -0.142 3.819 3.960 0.000 0.000 0.219 357 G HA3 -0.142 3.819 3.960 0.000 0.000 0.219 357 G C 1.458 176.333 174.900 -0.042 0.000 1.119 357 G CA 0.230 45.305 45.100 -0.042 0.000 0.766 357 G HN 0.580 nan 8.290 nan 0.000 0.552 358 L N 0.380 121.583 121.223 -0.033 0.000 2.628 358 L HA 0.407 4.747 4.340 0.000 0.000 0.229 358 L C 0.988 177.832 176.870 -0.044 0.000 1.137 358 L CA -0.515 54.308 54.840 -0.028 0.000 0.909 358 L CB -0.004 42.048 42.059 -0.012 0.000 1.137 358 L HN 0.144 nan 8.230 nan 0.000 0.470 359 I N 1.342 121.874 120.570 -0.064 0.000 2.752 359 I HA 0.081 4.251 4.170 0.000 0.000 0.287 359 I C 0.831 176.873 176.117 -0.125 0.000 1.188 359 I CA -0.015 61.231 61.300 -0.091 0.000 1.427 359 I CB 0.837 38.771 38.000 -0.110 0.000 1.365 359 I HN 0.101 nan 8.210 nan 0.000 0.585 360 A N 6.030 128.756 122.820 -0.157 0.000 2.279 360 A HA 0.349 4.669 4.320 0.000 0.000 0.303 360 A C 1.015 178.412 177.584 -0.311 0.000 1.108 360 A CA -0.613 51.255 52.037 -0.282 0.000 0.830 360 A CB 1.211 20.054 19.000 -0.263 0.000 1.106 360 A HN 0.712 nan 8.150 nan 0.000 0.493 361 V N 1.633 121.269 119.914 -0.463 0.000 2.282 361 V HA -0.187 3.933 4.120 0.000 0.000 0.249 361 V C -0.515 175.464 176.094 -0.192 0.000 1.057 361 V CA 2.878 65.006 62.300 -0.286 0.000 1.032 361 V CB -1.623 30.045 31.823 -0.258 0.000 0.645 361 V HN 0.815 nan 8.190 nan 0.000 0.447 362 P HA -0.179 nan 4.420 nan 0.000 0.215 362 P C 1.712 178.944 177.300 -0.112 0.000 1.157 362 P CA 1.556 64.597 63.100 -0.100 0.000 0.868 362 P CB 0.003 31.668 31.700 -0.059 0.000 0.788 363 E N -0.709 119.415 120.200 -0.128 0.000 2.110 363 E HA -0.191 4.159 4.350 0.000 0.000 0.193 363 E C 1.880 178.362 176.600 -0.196 0.000 0.988 363 E CA 0.683 56.999 56.400 -0.140 0.000 0.804 363 E CB -0.497 29.128 29.700 -0.125 0.000 0.745 363 E HN -0.004 nan 8.360 nan 0.000 0.458 364 L N 1.633 122.733 121.223 -0.204 0.000 2.012 364 L HA -0.211 4.129 4.340 0.000 0.000 0.210 364 L C 2.027 178.745 176.870 -0.252 0.000 1.073 364 L CA 1.910 56.601 54.840 -0.249 0.000 0.748 364 L CB -0.286 41.645 42.059 -0.213 0.000 0.891 364 L HN -0.037 nan 8.230 nan 0.000 0.431 365 K N -0.562 119.737 120.400 -0.167 0.000 2.057 365 K HA -0.203 4.117 4.320 0.000 0.000 0.207 365 K C 1.852 178.377 176.600 -0.124 0.000 1.049 365 K CA 1.816 58.036 56.287 -0.110 0.000 0.931 365 K CB -0.370 32.098 32.500 -0.052 0.000 0.714 365 K HN 0.414 nan 8.250 nan 0.000 0.440 366 D N 0.077 120.393 120.400 -0.139 0.000 2.084 366 D HA -0.117 4.523 4.640 0.000 0.000 0.194 366 D C 1.798 177.968 176.300 -0.216 0.000 0.990 366 D CA 1.587 55.507 54.000 -0.135 0.000 0.826 366 D CB 0.003 40.728 40.800 -0.124 0.000 0.971 366 D HN 0.102 nan 8.370 nan 0.000 0.453 367 T N -0.054 114.282 114.554 -0.363 0.000 2.746 367 T HA -0.064 4.286 4.350 0.000 0.000 0.267 367 T C 1.750 175.996 174.700 -0.757 0.000 1.039 367 T CA 0.730 62.431 62.100 -0.665 0.000 1.142 367 T CB -0.113 68.242 68.868 -0.855 0.000 0.866 367 T HN 0.136 nan 8.240 nan 0.000 0.444 368 L N 0.236 121.081 121.223 -0.631 0.000 2.607 368 L HA 0.308 4.648 4.340 0.000 0.000 0.228 368 L C 1.654 178.492 176.870 -0.053 0.000 1.123 368 L CA 0.100 54.546 54.840 -0.656 0.000 0.890 368 L CB -0.477 40.908 42.059 -1.123 0.000 1.103 368 L HN 0.462 nan 8.230 nan 0.000 0.468 369 G N 1.703 110.484 108.800 -0.030 0.000 2.295 369 G HA2 -0.278 3.682 3.960 0.000 0.000 0.287 369 G HA3 -0.278 3.682 3.960 0.000 0.000 0.287 369 G C 0.117 175.102 174.900 0.142 0.000 1.055 369 G CA -0.048 45.108 45.100 0.092 0.000 0.922 369 G HN 0.264 nan 8.290 nan 0.000 0.503 370 L N -1.294 119.985 121.223 0.094 0.000 2.397 370 L HA 0.379 4.719 4.340 0.000 0.000 0.271 370 L C 1.999 178.947 176.870 0.131 0.000 1.148 370 L CA -0.624 54.314 54.840 0.164 0.000 0.825 370 L CB 0.612 42.781 42.059 0.182 0.000 1.117 370 L HN 0.169 nan 8.230 nan 0.000 0.456 371 R N 1.616 122.201 120.500 0.142 0.000 2.119 371 R HA 0.187 4.527 4.340 0.000 0.000 0.222 371 R C 0.193 176.576 176.300 0.139 0.000 1.088 371 R CA 0.944 57.109 56.100 0.108 0.000 0.984 371 R CB 0.194 30.538 30.300 0.074 0.000 0.884 371 R HN 0.828 nan 8.270 nan 0.000 0.447 372 A N -0.775 122.192 122.820 0.244 0.000 2.564 372 A HA 0.551 4.871 4.320 0.000 0.000 0.291 372 A C -1.460 176.386 177.584 0.435 0.000 1.102 372 A CA -0.710 51.497 52.037 0.283 0.000 0.660 372 A CB 1.175 20.350 19.000 0.291 0.000 1.283 372 A HN -0.024 nan 8.150 nan 0.000 0.430 373 V N -2.165 117.859 119.914 0.185 0.000 2.962 373 V HA 0.890 5.010 4.120 0.000 0.000 0.313 373 V C -2.976 172.944 176.094 -0.291 0.000 1.099 373 V CA -2.445 59.751 62.300 -0.173 0.000 0.971 373 V CB 1.687 33.431 31.823 -0.132 0.000 1.028 373 V HN 0.756 nan 8.190 nan 0.000 0.430 374 P HA 0.197 nan 4.420 nan 0.000 0.269 374 P C -0.193 176.794 177.300 -0.521 0.000 1.209 374 P CA 0.579 63.327 63.100 -0.587 0.000 0.776 374 P CB 0.323 31.537 31.700 -0.811 0.000 0.876 375 E N -1.774 118.152 120.200 -0.457 0.000 2.586 375 E HA -0.236 4.114 4.350 0.000 0.000 0.259 375 E C 0.083 176.471 176.600 -0.354 0.000 1.107 375 E CA 0.849 56.989 56.400 -0.434 0.000 0.754 375 E CB -1.872 27.413 29.700 -0.691 0.000 1.335 375 E HN 0.671 nan 8.360 nan 0.000 0.411 376 E N 1.049 121.106 120.200 -0.238 0.000 2.502 376 E HA -0.058 4.292 4.350 0.000 0.000 0.261 376 E C 0.208 176.693 176.600 -0.192 0.000 0.974 376 E CA 0.074 56.349 56.400 -0.208 0.000 0.936 376 E CB 0.402 30.044 29.700 -0.097 0.000 0.926 376 E HN 0.034 nan 8.360 nan 0.000 0.459 377 E N 3.495 123.570 120.200 -0.207 0.000 1.517 377 E HA -0.263 4.087 4.350 0.000 0.000 0.274 377 E C -0.254 176.246 176.600 -0.166 0.000 0.503 377 E CA 0.839 57.119 56.400 -0.201 0.000 0.958 377 E CB 0.005 29.616 29.700 -0.147 0.000 0.809 377 E HN 0.378 nan 8.360 nan 0.000 0.336 378 K N 1.006 121.287 120.400 -0.199 0.000 2.397 378 K HA 0.105 4.425 4.320 0.000 0.000 0.202 378 K C 0.940 177.444 176.600 -0.160 0.000 1.022 378 K CA 0.421 56.620 56.287 -0.147 0.000 1.141 378 K CB 0.630 33.050 32.500 -0.134 0.000 0.857 378 K HN 0.537 nan 8.250 nan 0.000 0.514 379 G N 1.667 110.341 108.800 -0.211 0.000 2.356 379 G HA2 -0.242 3.718 3.960 0.000 0.000 0.296 379 G HA3 -0.242 3.718 3.960 0.000 0.000 0.296 379 G C 0.688 175.481 174.900 -0.177 0.000 1.022 379 G CA 0.356 45.335 45.100 -0.201 0.000 0.961 379 G HN 0.191 nan 8.290 nan 0.000 0.510 380 V N -1.199 118.562 119.914 -0.255 0.000 2.535 380 V HA 0.246 4.366 4.120 0.000 0.000 0.246 380 V C 1.066 177.165 176.094 0.009 0.000 1.045 380 V CA 2.088 64.323 62.300 -0.109 0.000 1.058 380 V CB -0.683 31.073 31.823 -0.111 0.000 0.689 380 V HN 0.924 nan 8.190 nan 0.000 0.461 381 Y N -3.643 116.620 120.300 -0.062 0.000 2.689 381 Y HA 0.629 5.179 4.550 0.000 0.000 0.333 381 Y C 0.321 176.243 175.900 0.037 0.000 1.190 381 Y CA -1.224 56.867 58.100 -0.016 0.000 1.063 381 Y CB 1.151 39.590 38.460 -0.034 0.000 1.294 381 Y HN -0.077 nan 8.280 nan 0.000 0.466 382 H N -0.469 118.647 119.070 0.076 0.000 3.650 382 H HA 0.245 4.801 4.556 0.000 0.000 0.260 382 H C -0.777 174.603 175.328 0.087 0.000 1.194 382 H CA 0.555 56.598 56.048 -0.007 0.000 1.135 382 H CB 0.953 30.681 29.762 -0.056 0.000 1.612 382 H HN 0.906 nan 8.280 nan 0.000 0.703 383 T N -2.137 112.507 114.554 0.151 0.000 2.916 383 T HA 0.185 4.535 4.350 0.000 0.000 0.292 383 T C 0.996 175.683 174.700 -0.021 0.000 1.064 383 T CA -0.775 61.326 62.100 0.001 0.000 1.011 383 T CB 1.935 70.805 68.868 0.002 0.000 1.152 383 T HN 0.031 nan 8.240 nan 0.000 0.510 384 L N 1.583 122.750 121.223 -0.093 0.000 2.043 384 L HA -0.011 4.329 4.340 0.000 0.000 0.212 384 L C 2.708 179.489 176.870 -0.149 0.000 1.075 384 L CA 2.600 57.356 54.840 -0.141 0.000 0.752 384 L CB -1.157 40.822 42.059 -0.132 0.000 0.891 384 L HN 0.929 nan 8.230 nan 0.000 0.432 385 S N -0.483 115.160 115.700 -0.094 0.000 2.359 385 S HA -0.075 4.395 4.470 0.000 0.000 0.223 385 S C 1.368 175.908 174.600 -0.099 0.000 1.039 385 S CA 0.858 59.012 58.200 -0.077 0.000 1.042 385 S CB -1.196 61.981 63.200 -0.037 0.000 0.915 385 S HN 0.701 nan 8.310 nan 0.000 0.439 391 L N 1.348 122.606 121.223 0.058 0.000 2.093 391 L HA -0.141 4.199 4.340 0.000 0.000 0.208 391 L C 2.045 178.856 176.870 -0.098 0.000 1.085 391 L CA 1.405 56.244 54.840 -0.001 0.000 0.755 391 L CB -0.720 41.404 42.059 0.108 0.000 0.904 391 L HN 0.053 nan 8.230 nan 0.000 0.435 392 L N -0.538 120.636 121.223 -0.083 0.000 2.313 392 L HA 0.033 4.373 4.340 0.000 0.000 0.214 392 L C 1.614 178.410 176.870 -0.123 0.000 1.119 392 L CA 0.696 55.492 54.840 -0.074 0.000 0.809 392 L CB -0.649 41.382 42.059 -0.046 0.000 0.933 392 L HN 0.502 nan 8.230 nan 0.000 0.449 393 G N 1.249 109.927 108.800 -0.203 0.000 2.153 393 G HA2 -0.307 3.653 3.960 0.000 0.000 0.252 393 G HA3 -0.307 3.653 3.960 0.000 0.000 0.252 393 G C 0.284 175.110 174.900 -0.123 0.000 0.994 393 G CA 0.760 45.727 45.100 -0.221 0.000 0.698 393 G HN 0.584 nan 8.290 nan 0.000 0.521 394 R N -2.567 117.882 120.500 -0.085 0.000 2.764 394 R HA 0.658 4.998 4.340 0.000 0.000 0.276 394 R C -0.557 175.723 176.300 -0.034 0.000 1.021 394 R CA -1.380 54.690 56.100 -0.050 0.000 0.870 394 R CB 0.238 30.513 30.300 -0.041 0.000 1.293 394 R HN 0.088 nan 8.270 nan 0.000 0.469 395 L N 2.275 123.485 121.223 -0.022 0.000 2.559 395 L HA 0.217 4.557 4.340 0.000 0.000 0.274 395 L C -1.878 174.981 176.870 -0.018 0.000 1.205 395 L CA -0.878 53.953 54.840 -0.015 0.000 0.907 395 L CB -0.384 41.669 42.059 -0.009 0.000 1.153 395 L HN 0.584 nan 8.230 nan 0.000 0.490 396 P HA 0.230 nan 4.420 nan 0.000 0.272 396 P C -0.921 176.370 177.300 -0.015 0.000 1.230 396 P CA -0.399 62.688 63.100 -0.021 0.000 0.788 396 P CB 0.774 32.457 31.700 -0.028 0.000 0.949 397 Q N -0.500 119.291 119.800 -0.014 0.000 2.423 397 Q HA 0.345 4.685 4.340 0.000 0.000 0.278 397 Q C -0.710 175.284 176.000 -0.010 0.000 1.097 397 Q CA -0.796 55.001 55.803 -0.010 0.000 0.809 397 Q CB 1.670 30.404 28.738 -0.006 0.000 1.391 397 Q HN 0.287 nan 8.270 nan 0.000 0.428 398 T N 1.107 115.657 114.554 -0.007 0.000 2.792 398 T HA 0.254 4.604 4.350 0.000 0.000 0.286 398 T C 0.993 175.691 174.700 -0.004 0.000 0.970 398 T CA 1.483 63.579 62.100 -0.006 0.000 1.187 398 T CB -0.004 68.862 68.868 -0.004 0.000 0.915 398 T HN 0.954 nan 8.240 nan 0.000 0.529 399 G N 3.603 112.400 108.800 -0.005 0.000 2.284 399 G HA2 -0.168 3.792 3.960 0.000 0.000 0.201 399 G HA3 -0.168 3.792 3.960 0.000 0.000 0.201 399 G C -0.093 174.805 174.900 -0.003 0.000 0.998 399 G CA -0.560 44.539 45.100 -0.001 0.000 0.651 399 G HN 0.633 nan 8.290 nan 0.000 0.489 400 D N 1.214 121.608 120.400 -0.010 0.000 2.399 400 D HA 0.475 5.115 4.640 0.000 0.000 0.241 400 D C 0.711 176.991 176.300 -0.035 0.000 1.133 400 D CA 0.500 54.492 54.000 -0.013 0.000 0.890 400 D CB 0.793 41.583 40.800 -0.017 0.000 1.201 400 D HN 0.300 nan 8.370 nan 0.000 0.432 401 I N 1.052 121.598 120.570 -0.039 0.000 2.498 401 I HA 0.263 4.433 4.170 0.000 0.000 0.290 401 I C 0.489 176.511 176.117 -0.158 0.000 1.032 401 I CA -0.471 60.752 61.300 -0.129 0.000 1.073 401 I CB 1.921 39.856 38.000 -0.109 0.000 1.251 401 I HN 0.181 nan 8.210 nan 0.000 0.426 402 T N 4.997 119.375 114.554 -0.292 0.000 2.831 402 T HA 0.799 5.149 4.350 0.000 0.000 0.287 402 T C -1.609 172.789 174.700 -0.503 0.000 1.070 402 T CA -0.283 61.699 62.100 -0.197 0.000 1.010 402 T CB 1.502 70.371 68.868 0.002 0.000 1.264 402 T HN 0.278 nan 8.240 nan 0.000 0.532 403 F N 1.245 121.305 119.950 0.184 0.000 2.569 403 F HA 0.674 5.201 4.527 0.000 0.000 0.312 403 F C -0.870 175.153 175.800 0.372 0.000 1.109 403 F CA -0.860 57.276 58.000 0.227 0.000 0.919 403 F CB 1.897 40.986 39.000 0.149 0.000 1.211 403 F HN 0.487 nan 8.300 nan 0.000 0.446 404 W N 5.101 126.583 121.300 0.305 0.000 3.615 404 W HA 0.343 5.003 4.660 0.000 0.000 0.319 404 W C -0.456 176.227 176.519 0.273 0.000 1.172 404 W CA -0.511 56.980 57.345 0.243 0.000 1.240 404 W CB 1.736 31.301 29.460 0.174 0.000 1.313 404 W HN 0.828 nan 8.180 nan 0.000 0.487 405 E N 1.305 121.220 120.200 -0.475 0.000 3.304 405 E HA -0.381 3.969 4.350 0.000 0.000 0.365 405 E C 0.899 177.465 176.600 -0.056 0.000 1.512 405 E CA 2.257 58.472 56.400 -0.309 0.000 1.642 405 E CB -1.065 28.488 29.700 -0.245 0.000 1.738 405 E HN 0.611 nan 8.360 nan 0.000 0.483 406 N N 0.992 119.664 118.700 -0.047 0.000 2.322 406 N HA 0.061 4.801 4.740 0.000 0.000 0.216 406 N C -0.912 174.350 175.510 -0.413 0.000 1.144 406 N CA 0.290 53.196 53.050 -0.240 0.000 0.830 406 N CB -0.182 38.105 38.487 -0.333 0.000 1.034 406 N HN 0.199 nan 8.380 nan 0.000 0.484 407 W N 0.959 122.332 121.300 0.122 0.000 2.587 407 W HA 0.452 5.112 4.660 0.000 0.000 0.324 407 W C 0.454 177.052 176.519 0.132 0.000 1.040 407 W CA -1.035 56.389 57.345 0.130 0.000 1.222 407 W CB 1.506 31.038 29.460 0.121 0.000 1.381 407 W HN -0.194 nan 8.180 nan 0.000 0.483 408 R N 3.590 124.252 120.500 0.270 0.000 2.254 408 R HA 0.597 4.937 4.340 0.000 0.000 0.318 408 R C -1.201 175.091 176.300 -0.013 0.000 1.031 408 R CA -0.381 55.691 56.100 -0.047 0.000 0.905 408 R CB 0.467 30.760 30.300 -0.010 0.000 1.050 408 R HN 0.693 nan 8.270 nan 0.000 0.456 409 L N 4.737 125.853 121.223 -0.179 0.000 2.316 409 L HA 0.409 4.749 4.340 0.000 0.000 0.280 409 L C -0.494 176.301 176.870 -0.126 0.000 1.006 409 L CA -0.507 54.284 54.840 -0.081 0.000 0.836 409 L CB 1.783 43.812 42.059 -0.051 0.000 1.221 409 L HN 0.628 nan 8.230 nan 0.000 0.418 410 E N 2.835 122.996 120.200 -0.064 0.000 2.166 410 E HA 0.371 4.721 4.350 0.000 0.000 0.275 410 E C -0.862 175.719 176.600 -0.033 0.000 0.941 410 E CA -0.858 55.510 56.400 -0.054 0.000 0.784 410 E CB 2.882 32.567 29.700 -0.026 0.000 1.115 410 E HN 0.221 nan 8.360 nan 0.000 0.399 411 V N 5.130 125.024 119.914 -0.034 0.000 2.439 411 V HA -0.010 4.110 4.120 0.000 0.000 0.271 411 V C 0.983 177.069 176.094 -0.013 0.000 1.040 411 V CA 0.123 62.408 62.300 -0.025 0.000 1.002 411 V CB 0.380 32.187 31.823 -0.026 0.000 1.000 411 V HN 0.762 nan 8.190 nan 0.000 0.477 412 I N 2.486 123.051 120.570 -0.008 0.000 2.927 412 I HA 0.252 4.422 4.170 0.000 0.000 0.268 412 I C 0.739 176.855 176.117 -0.002 0.000 1.153 412 I CA 1.027 62.326 61.300 -0.002 0.000 1.459 412 I CB -0.027 37.975 38.000 0.004 0.000 1.149 412 I HN 0.720 nan 8.210 nan 0.000 0.443 416 S N 2.610 118.309 115.700 -0.001 0.000 4.138 416 S HA -0.325 4.145 4.470 0.000 0.000 0.574 416 S C 1.207 175.806 174.600 -0.001 0.000 1.895 416 S CA 1.287 59.487 58.200 -0.000 0.000 4.239 416 S CB -0.704 62.496 63.200 0.001 0.000 0.264 416 S HN 0.647 nan 8.310 nan 0.000 0.489 417 K N 1.879 122.279 120.400 0.000 0.000 2.432 417 K HA 0.098 4.418 4.320 0.000 0.000 0.196 417 K C 0.692 177.291 176.600 -0.001 0.000 1.038 417 K CA 0.539 56.826 56.287 0.001 0.000 0.986 417 K CB 0.043 32.545 32.500 0.004 0.000 0.782 417 K HN 0.309 nan 8.250 nan 0.000 0.485 418 R N 0.667 121.166 120.500 -0.002 0.000 2.664 418 R HA 0.377 4.717 4.340 0.000 0.000 0.286 418 R C -0.191 176.103 176.300 -0.010 0.000 0.967 418 R CA -0.735 55.362 56.100 -0.004 0.000 0.933 418 R CB 1.592 31.892 30.300 0.000 0.000 1.146 418 R HN -0.051 nan 8.270 nan 0.000 0.468 419 I N 1.583 122.143 120.570 -0.017 0.000 2.618 419 I HA -0.108 4.062 4.170 0.000 0.000 0.284 419 I C 0.980 177.087 176.117 -0.017 0.000 1.146 419 I CA 0.532 61.820 61.300 -0.021 0.000 1.425 419 I CB 0.675 38.656 38.000 -0.032 0.000 1.383 419 I HN 0.715 nan 8.210 nan 0.000 0.562 420 D N 4.033 124.425 120.400 -0.013 0.000 2.262 420 D HA 0.018 4.658 4.640 0.000 0.000 0.212 420 D C 0.212 176.506 176.300 -0.010 0.000 0.964 420 D CA 0.973 54.967 54.000 -0.010 0.000 0.875 420 D CB 0.474 41.271 40.800 -0.005 0.000 0.996 420 D HN 0.332 nan 8.370 nan 0.000 0.497 421 K N -0.139 120.256 120.400 -0.010 0.000 2.535 421 K HA 0.535 4.855 4.320 0.000 0.000 0.251 421 K C -1.937 174.658 176.600 -0.008 0.000 0.942 421 K CA -0.716 55.568 56.287 -0.005 0.000 0.798 421 K CB 2.132 34.633 32.500 0.003 0.000 1.267 421 K HN -0.184 nan 8.250 nan 0.000 0.434 422 V N 4.242 124.152 119.914 -0.006 0.000 2.680 422 V HA 0.541 4.661 4.120 0.000 0.000 0.309 422 V C -1.117 174.989 176.094 0.019 0.000 1.052 422 V CA -1.026 61.270 62.300 -0.008 0.000 0.908 422 V CB 1.690 33.494 31.823 -0.032 0.000 1.001 422 V HN 0.720 nan 8.190 nan 0.000 0.431 423 L N 4.273 125.512 121.223 0.027 0.000 2.280 423 L HA 0.865 5.205 4.340 0.000 0.000 0.287 423 L C 0.149 177.074 176.870 0.091 0.000 1.023 423 L CA -0.072 54.806 54.840 0.064 0.000 0.819 423 L CB 0.966 43.057 42.059 0.053 0.000 1.212 423 L HN 0.775 nan 8.230 nan 0.000 0.420 424 A N 3.481 126.396 122.820 0.157 0.000 2.288 424 A HA 0.812 5.132 4.320 0.000 0.000 0.320 424 A C -0.451 177.416 177.584 0.471 0.000 1.217 424 A CA -0.373 51.816 52.037 0.253 0.000 0.840 424 A CB 0.633 19.669 19.000 0.061 0.000 1.179 424 A HN 0.695 nan 8.150 nan 0.000 0.504 425 T N 2.258 117.113 114.554 0.502 0.000 2.879 425 T HA 0.323 4.673 4.350 0.000 0.000 0.290 425 T C -0.277 174.554 174.700 0.219 0.000 0.993 425 T CA -0.559 61.764 62.100 0.372 0.000 0.975 425 T CB 1.240 70.214 68.868 0.177 0.000 0.981 425 T HN 0.655 nan 8.240 nan 0.000 0.439 426 K N 3.373 123.695 120.400 -0.130 0.000 2.447 426 K HA 0.300 4.620 4.320 0.000 0.000 0.281 426 K C 0.098 176.542 176.600 -0.261 0.000 1.031 426 K CA -0.118 55.788 56.287 -0.634 0.000 1.019 426 K CB 0.200 32.273 32.500 -0.712 0.000 0.918 426 K HN 0.479 nan 8.250 nan 0.000 0.476 427 I N 0.000 120.433 120.570 -0.228 0.000 2.984 427 I HA 0.000 4.170 4.170 0.000 0.000 0.288 427 I CA 0.000 61.253 61.300 -0.079 0.000 1.566 427 I CB 0.000 38.002 38.000 0.003 0.000 1.214 427 I HN 0.000 nan 8.210 nan 0.000 0.494