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 1o7d_1_B DATA FIRST_RESID 347 DATA SEQUENCE IRVNVLYSTP ACYLWELNKA NLSWSVKKDD FFPYADGPYM FWTGYFSSRP DATA SEQUENCE ALKRYERLSY NFLQVCNQLE ALAGPA 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 347 I HA 0.000 nan 4.170 nan 0.000 0.000 347 I C 0.000 176.115 176.117 -0.004 0.000 0.000 347 I CA 0.000 61.298 61.300 -0.004 0.000 0.000 347 I CB 0.000 37.998 38.000 -0.003 0.000 0.000 348 R N 2.790 123.288 120.500 -0.003 0.000 2.500 348 R HA 0.772 5.112 4.340 -0.000 0.000 0.277 348 R C -1.312 174.986 176.300 -0.004 0.000 1.026 348 R CA -0.708 55.390 56.100 -0.004 0.000 1.058 348 R CB 1.548 31.847 30.300 -0.003 0.000 1.078 348 R HN 0.322 nan 8.270 nan 0.000 0.509 349 V N 1.884 121.794 119.914 -0.006 0.000 2.686 349 V HA 0.283 4.403 4.120 -0.000 0.000 0.306 349 V C -0.670 175.418 176.094 -0.010 0.000 1.065 349 V CA -0.997 61.298 62.300 -0.008 0.000 0.894 349 V CB 2.101 33.916 31.823 -0.012 0.000 1.004 349 V HN 0.733 nan 8.190 nan 0.000 0.424 350 N N 3.024 121.719 118.700 -0.008 0.000 2.448 350 N HA 0.579 5.319 4.740 -0.000 0.000 0.279 350 N C -1.324 174.175 175.510 -0.018 0.000 1.025 350 N CA -0.327 52.717 53.050 -0.010 0.000 0.898 350 N CB 2.008 40.495 38.487 -0.000 0.000 1.303 350 N HN 0.519 nan 8.380 nan 0.000 0.495 351 V N 5.297 125.189 119.914 -0.035 0.000 2.630 351 V HA 0.827 4.947 4.120 -0.000 0.000 0.305 351 V C -0.654 175.397 176.094 -0.073 0.000 1.046 351 V CA -0.498 61.767 62.300 -0.057 0.000 0.934 351 V CB 1.060 32.836 31.823 -0.078 0.000 1.003 351 V HN 0.704 nan 8.190 nan 0.000 0.451 352 L N 3.451 124.625 121.223 -0.082 0.000 2.671 352 L HA 0.660 5.000 4.340 -0.000 0.000 0.259 352 L C -1.690 175.133 176.870 -0.079 0.000 1.021 352 L CA -1.079 53.712 54.840 -0.082 0.000 0.871 352 L CB 1.713 43.777 42.059 0.008 0.000 1.472 352 L HN 0.534 nan 8.230 nan 0.000 0.410 353 Y N 0.661 120.969 120.300 0.013 0.000 2.379 353 Y HA 0.663 5.213 4.550 -0.000 0.000 0.337 353 Y C 0.891 176.805 175.900 0.022 0.000 1.238 353 Y CA 0.807 58.914 58.100 0.012 0.000 1.405 353 Y CB 1.365 39.832 38.460 0.011 0.000 1.310 353 Y HN 0.813 nan 8.280 nan 0.000 0.569 354 S N -0.026 115.802 115.700 0.214 0.000 2.627 354 S HA 0.560 5.030 4.470 -0.000 0.000 0.268 354 S C -1.083 173.582 174.600 0.108 0.000 1.130 354 S CA -0.503 57.780 58.200 0.139 0.000 0.819 354 S CB 0.633 63.905 63.200 0.120 0.000 1.100 354 S HN 0.781 nan 8.310 nan 0.000 0.465 355 T N 0.482 115.096 114.554 0.101 0.000 2.932 355 T HA 0.658 5.008 4.350 -0.000 0.000 0.289 355 T C -2.409 172.357 174.700 0.111 0.000 1.039 355 T CA -1.828 60.320 62.100 0.081 0.000 1.024 355 T CB 1.198 70.100 68.868 0.058 0.000 1.090 355 T HN 0.293 nan 8.240 nan 0.000 0.496 356 P HA -0.007 nan 4.420 nan 0.000 0.219 356 P C 1.440 178.831 177.300 0.152 0.000 1.146 356 P CA 1.111 64.291 63.100 0.134 0.000 0.808 356 P CB -0.150 31.595 31.700 0.076 0.000 0.779 357 A N -1.572 121.309 122.820 0.103 0.000 1.930 357 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 357 A C 2.248 179.909 177.584 0.128 0.000 1.176 357 A CA 1.268 53.355 52.037 0.084 0.000 0.632 357 A CB -1.471 17.552 19.000 0.039 0.000 0.819 357 A HN 0.213 nan 8.150 nan 0.000 0.445 358 C N -2.088 117.303 119.300 0.152 0.000 2.450 358 C HA -0.023 4.437 4.460 -0.000 0.000 0.279 358 C C 2.447 177.577 174.990 0.233 0.000 1.335 358 C CA 0.905 60.044 59.018 0.202 0.000 1.749 358 C CB -1.479 26.363 27.740 0.169 0.000 1.963 358 C HN 0.748 nan 8.230 nan 0.000 0.501 359 Y N 1.156 121.513 120.300 0.095 0.000 2.352 359 Y HA -0.062 4.488 4.550 0.000 0.000 0.292 359 Y C 2.044 177.985 175.900 0.068 0.000 1.136 359 Y CA 1.147 59.288 58.100 0.068 0.000 1.227 359 Y CB -0.429 38.056 38.460 0.040 0.000 0.991 359 Y HN 0.228 nan 8.280 nan 0.000 0.545 360 L N -0.479 120.689 121.223 -0.092 0.000 2.179 360 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 360 L C 2.387 179.246 176.870 -0.019 0.000 1.096 360 L CA 1.394 56.126 54.840 -0.180 0.000 0.779 360 L CB -0.876 41.156 42.059 -0.046 0.000 0.922 360 L HN 0.559 nan 8.230 nan 0.000 0.443 361 W N 0.208 121.444 121.300 -0.106 0.000 2.363 361 W HA -0.183 4.477 4.660 -0.000 0.000 0.296 361 W C 1.905 178.388 176.519 -0.060 0.000 1.212 361 W CA 0.921 58.228 57.345 -0.064 0.000 1.260 361 W CB 0.310 29.756 29.460 -0.024 0.000 1.131 361 W HN 0.159 nan 8.180 nan 0.000 0.530 362 E N 0.840 120.950 120.200 -0.149 0.000 2.106 362 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 362 E C 2.230 178.684 176.600 -0.244 0.000 0.984 362 E CA 1.211 57.459 56.400 -0.254 0.000 0.806 362 E CB -0.851 28.796 29.700 -0.088 0.000 0.750 362 E HN 0.450 nan 8.360 nan 0.000 0.458 363 L N 1.124 122.196 121.223 -0.251 0.000 2.141 363 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 363 L C 2.438 179.291 176.870 -0.029 0.000 1.094 363 L CA 0.905 55.658 54.840 -0.145 0.000 0.763 363 L CB -0.543 41.327 42.059 -0.316 0.000 0.908 363 L HN 0.163 nan 8.230 nan 0.000 0.437 364 N N 1.027 119.636 118.700 -0.151 0.000 2.080 364 N HA -0.180 4.560 4.740 -0.000 0.000 0.189 364 N C 1.720 177.111 175.510 -0.198 0.000 1.036 364 N CA 1.189 54.174 53.050 -0.108 0.000 0.846 364 N CB 0.111 38.562 38.487 -0.061 0.000 1.015 364 N HN 0.304 nan 8.380 nan 0.000 0.423 365 K N 0.559 120.658 120.400 -0.500 0.000 2.228 365 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 365 K C 1.855 178.321 176.600 -0.224 0.000 1.045 365 K CA 1.195 57.187 56.287 -0.491 0.000 0.931 365 K CB -0.128 31.991 32.500 -0.636 0.000 0.727 365 K HN 0.235 nan 8.250 nan 0.000 0.458 366 A N 1.697 124.441 122.820 -0.126 0.000 2.168 366 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 366 A C 0.624 178.172 177.584 -0.061 0.000 1.152 366 A CA 0.300 52.295 52.037 -0.069 0.000 0.716 366 A CB -0.394 18.592 19.000 -0.023 0.000 0.794 366 A HN 0.473 nan 8.150 nan 0.000 0.465 367 N N -0.485 118.205 118.700 -0.016 0.000 2.629 367 N HA -0.145 4.595 4.740 -0.000 0.000 0.278 367 N C -0.410 175.032 175.510 -0.114 0.000 1.102 367 N CA 0.748 53.788 53.050 -0.016 0.000 0.759 367 N CB -1.477 36.989 38.487 -0.035 0.000 0.911 367 N HN 0.505 nan 8.380 nan 0.000 0.553 368 L N -0.325 120.743 121.223 -0.257 0.000 2.491 368 L HA 0.596 4.936 4.340 -0.000 0.000 0.264 368 L C 0.697 177.246 176.870 -0.536 0.000 1.053 368 L CA -0.948 53.530 54.840 -0.603 0.000 0.858 368 L CB 1.476 42.798 42.059 -1.229 0.000 1.519 368 L HN 0.294 nan 8.230 nan 0.000 0.508 369 S N -0.263 115.072 115.700 -0.609 0.000 2.647 369 S HA 0.459 4.929 4.470 -0.000 0.000 0.300 369 S C -1.438 172.970 174.600 -0.320 0.000 1.129 369 S CA -0.661 57.385 58.200 -0.258 0.000 1.029 369 S CB 0.635 63.750 63.200 -0.141 0.000 1.007 369 S HN 0.356 nan 8.310 nan 0.000 0.484 370 W N 3.096 124.391 121.300 -0.009 0.000 2.516 370 W HA 0.405 5.065 4.660 -0.000 0.000 0.343 370 W C 0.825 177.344 176.519 0.001 0.000 1.094 370 W CA -0.809 56.534 57.345 -0.003 0.000 1.250 370 W CB 1.761 31.220 29.460 -0.002 0.000 1.308 370 W HN 0.816 nan 8.180 nan 0.000 0.588 371 S N 0.482 116.322 115.700 0.233 0.000 2.600 371 S HA 0.483 4.953 4.470 -0.000 0.000 0.265 371 S C -0.571 174.106 174.600 0.130 0.000 1.325 371 S CA -0.707 57.573 58.200 0.134 0.000 1.002 371 S CB 1.226 64.485 63.200 0.100 0.000 0.921 371 S HN 0.197 nan 8.310 nan 0.000 0.554 372 V N 1.463 121.424 119.914 0.078 0.000 2.581 372 V HA 0.597 4.717 4.120 -0.000 0.000 0.303 372 V C -0.130 175.980 176.094 0.027 0.000 1.041 372 V CA -0.851 61.482 62.300 0.055 0.000 0.907 372 V CB 1.620 33.468 31.823 0.041 0.000 0.994 372 V HN 0.967 nan 8.190 nan 0.000 0.442 373 K N 3.402 123.809 120.400 0.011 0.000 2.274 373 K HA 0.706 5.026 4.320 -0.000 0.000 0.262 373 K C 0.107 176.675 176.600 -0.052 0.000 0.961 373 K CA 0.026 56.292 56.287 -0.035 0.000 0.833 373 K CB 1.382 33.856 32.500 -0.044 0.000 1.102 373 K HN 0.652 nan 8.250 nan 0.000 0.436 374 K N 3.144 123.502 120.400 -0.069 0.000 2.447 374 K HA 0.136 4.456 4.320 -0.000 0.000 0.205 374 K C -0.270 176.282 176.600 -0.080 0.000 1.059 374 K CA 0.758 57.010 56.287 -0.058 0.000 1.065 374 K CB -0.334 32.146 32.500 -0.033 0.000 0.885 374 K HN 0.890 nan 8.250 nan 0.000 0.545 375 D N -0.308 120.008 120.400 -0.140 0.000 2.493 375 D HA 0.204 4.844 4.640 -0.000 0.000 0.239 375 D C -1.198 174.946 176.300 -0.259 0.000 1.049 375 D CA -0.385 53.525 54.000 -0.150 0.000 1.008 375 D CB 1.233 41.956 40.800 -0.128 0.000 1.398 375 D HN 0.182 nan 8.370 nan 0.000 0.513 376 D N -0.854 119.454 120.400 -0.154 0.000 2.384 376 D HA 0.052 4.692 4.640 -0.000 0.000 0.244 376 D C -0.151 175.966 176.300 -0.305 0.000 1.251 376 D CA -0.389 53.535 54.000 -0.127 0.000 0.961 376 D CB 0.513 41.406 40.800 0.156 0.000 1.116 376 D HN 0.310 nan 8.370 nan 0.000 0.484 377 F N -0.847 119.020 119.950 -0.139 0.000 2.916 377 F HA 0.287 4.814 4.527 0.000 0.000 0.294 377 F C -0.357 175.262 175.800 -0.301 0.000 1.189 377 F CA -0.659 57.218 58.000 -0.206 0.000 1.369 377 F CB -0.210 38.623 39.000 -0.278 0.000 0.961 377 F HN 0.010 nan 8.300 nan 0.000 0.508 378 F N 0.725 120.815 119.950 0.233 0.000 2.458 378 F HA 0.578 5.105 4.527 -0.000 0.000 0.330 378 F C -1.935 173.991 175.800 0.210 0.000 1.082 378 F CA -2.878 55.277 58.000 0.258 0.000 0.995 378 F CB 0.545 39.654 39.000 0.182 0.000 1.170 378 F HN -0.145 nan 8.300 nan 0.000 0.478 379 P HA 0.172 nan 4.420 nan 0.000 0.286 379 P C -1.542 176.088 177.300 0.549 0.000 1.261 379 P CA -0.442 63.013 63.100 0.592 0.000 0.821 379 P CB 0.527 32.480 31.700 0.422 0.000 1.013 380 Y N 2.137 122.696 120.300 0.431 0.000 2.335 380 Y HA 0.520 5.070 4.550 -0.000 0.000 0.331 380 Y C -0.657 175.367 175.900 0.206 0.000 1.094 380 Y CA -1.126 57.082 58.100 0.179 0.000 1.253 380 Y CB 0.354 38.825 38.460 0.018 0.000 1.203 380 Y HN 0.483 nan 8.280 nan 0.000 0.508 381 A N 5.357 127.812 122.820 -0.609 0.000 2.476 381 A HA 0.294 4.614 4.320 -0.000 0.000 0.280 381 A C -0.570 176.582 177.584 -0.719 0.000 1.081 381 A CA -0.444 51.183 52.037 -0.684 0.000 0.753 381 A CB 0.219 18.799 19.000 -0.701 0.000 1.248 381 A HN 0.768 nan 8.150 nan 0.000 0.424 382 D N 1.630 121.613 120.400 -0.695 0.000 2.323 382 D HA 0.408 5.048 4.640 -0.000 0.000 0.239 382 D C 0.549 176.750 176.300 -0.165 0.000 1.129 382 D CA 0.690 54.495 54.000 -0.326 0.000 0.865 382 D CB 0.170 40.911 40.800 -0.099 0.000 0.913 382 D HN 1.273 nan 8.370 nan 0.000 0.517 383 G N -0.536 108.121 108.800 -0.238 0.000 2.368 383 G HA2 0.238 4.198 3.960 -0.000 0.000 0.303 383 G HA3 0.238 4.198 3.960 -0.000 0.000 0.303 383 G C -3.202 171.538 174.900 -0.267 0.000 1.590 383 G CA -1.195 43.795 45.100 -0.182 0.000 0.938 383 G HN -0.153 nan 8.290 nan 0.000 0.675 384 P HA 0.213 nan 4.420 nan 0.000 0.263 384 P C -0.235 176.885 177.300 -0.300 0.000 1.168 384 P CA 1.197 64.030 63.100 -0.446 0.000 0.759 384 P CB -0.086 31.354 31.700 -0.434 0.000 0.782 385 Y N -1.424 118.816 120.300 -0.101 0.000 4.929 385 Y HA -0.249 4.301 4.550 0.000 0.000 0.253 385 Y C 0.709 176.584 175.900 -0.042 0.000 0.946 385 Y CA 0.678 58.771 58.100 -0.012 0.000 1.905 385 Y CB -2.497 35.964 38.460 0.003 0.000 1.400 385 Y HN 0.372 nan 8.280 nan 0.000 0.531 386 M N -1.440 118.077 119.600 -0.139 0.000 2.093 386 M HA 0.724 5.204 4.480 -0.000 0.000 0.297 386 M C -1.357 174.767 176.300 -0.293 0.000 0.938 386 M CA -0.417 54.814 55.300 -0.115 0.000 0.920 386 M CB 1.529 34.090 32.600 -0.066 0.000 1.517 386 M HN -0.033 nan 8.290 nan 0.000 0.427 387 F N 1.412 121.411 119.950 0.081 0.000 2.508 387 F HA 0.509 5.036 4.527 -0.000 0.000 0.325 387 F C -0.752 175.171 175.800 0.205 0.000 1.090 387 F CA -0.244 57.846 58.000 0.151 0.000 0.945 387 F CB 1.676 40.737 39.000 0.102 0.000 1.156 387 F HN 0.624 nan 8.300 nan 0.000 0.463 388 W N 1.559 122.963 121.300 0.173 0.000 2.237 388 W HA 0.258 4.918 4.660 0.000 0.000 0.420 388 W C 1.091 177.640 176.519 0.051 0.000 0.635 388 W CA -0.566 56.899 57.345 0.200 0.000 2.255 388 W CB -0.508 29.176 29.460 0.373 0.000 1.432 388 W HN 0.465 nan 8.180 nan 0.000 0.643 389 T N -4.960 109.593 114.554 -0.002 0.000 3.054 389 T HA 0.204 4.554 4.350 -0.000 0.000 0.255 389 T C 1.713 176.045 174.700 -0.613 0.000 1.035 389 T CA 0.510 62.210 62.100 -0.667 0.000 0.941 389 T CB 0.419 69.191 68.868 -0.160 0.000 1.026 389 T HN 0.198 nan 8.240 nan 0.000 0.533 390 G N 1.332 109.993 108.800 -0.233 0.000 2.551 390 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.216 390 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.216 390 G C 1.165 176.031 174.900 -0.056 0.000 1.137 390 G CA 0.438 45.474 45.100 -0.107 0.000 0.798 390 G HN 0.741 nan 8.290 nan 0.000 0.536 391 Y N -0.764 119.444 120.300 -0.154 0.000 2.578 391 Y HA 0.341 4.891 4.550 0.000 0.000 0.297 391 Y C 1.562 177.547 175.900 0.141 0.000 1.176 391 Y CA -0.964 57.135 58.100 -0.002 0.000 1.315 391 Y CB -0.426 38.067 38.460 0.054 0.000 1.031 391 Y HN 0.047 nan 8.280 nan 0.000 0.524 392 F N 0.321 120.022 119.950 -0.415 0.000 2.365 392 F HA -0.041 4.486 4.527 0.000 0.000 0.300 392 F C 1.792 177.498 175.800 -0.156 0.000 1.090 392 F CA 0.574 58.340 58.000 -0.390 0.000 1.408 392 F CB -0.536 38.258 39.000 -0.343 0.000 1.060 392 F HN 0.186 nan 8.300 nan 0.000 0.534 393 S N -2.051 113.706 115.700 0.094 0.000 2.687 393 S HA 0.088 4.558 4.470 -0.000 0.000 0.247 393 S C 0.647 175.289 174.600 0.070 0.000 1.050 393 S CA -0.260 57.982 58.200 0.070 0.000 1.063 393 S CB 0.171 63.402 63.200 0.052 0.000 1.039 393 S HN 0.004 nan 8.310 nan 0.000 0.580 394 S N 2.692 118.445 115.700 0.089 0.000 2.558 394 S HA 0.158 4.628 4.470 -0.000 0.000 0.293 394 S C 0.384 175.037 174.600 0.088 0.000 1.292 394 S CA 0.135 58.388 58.200 0.088 0.000 1.063 394 S CB 0.026 63.297 63.200 0.119 0.000 0.831 394 S HN 0.458 nan 8.310 nan 0.000 0.499 395 R N 0.677 121.217 120.500 0.066 0.000 3.152 395 R HA -0.137 4.203 4.340 -0.000 0.000 0.252 395 R C -2.453 173.886 176.300 0.065 0.000 0.930 395 R CA 0.065 56.203 56.100 0.063 0.000 0.642 395 R CB -1.855 28.489 30.300 0.074 0.000 1.205 395 R HN 0.497 nan 8.270 nan 0.000 0.452 396 P HA -0.269 nan 4.420 nan 0.000 0.215 396 P C 1.386 178.717 177.300 0.052 0.000 1.157 396 P CA 2.068 65.196 63.100 0.046 0.000 0.874 396 P CB 0.131 31.850 31.700 0.032 0.000 0.790 397 A N -0.534 122.314 122.820 0.045 0.000 1.849 397 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 397 A C 2.200 179.839 177.584 0.091 0.000 1.202 397 A CA 2.007 54.070 52.037 0.044 0.000 0.629 397 A CB -1.767 17.246 19.000 0.022 0.000 0.834 397 A HN 0.171 nan 8.150 nan 0.000 0.447 398 L N -0.185 121.103 121.223 0.108 0.000 2.012 398 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 398 L C 2.283 179.242 176.870 0.149 0.000 1.073 398 L CA 2.470 57.407 54.840 0.161 0.000 0.748 398 L CB -0.697 41.438 42.059 0.127 0.000 0.891 398 L HN 0.414 nan 8.230 nan 0.000 0.431 399 K N -1.045 119.420 120.400 0.107 0.000 2.089 399 K HA -0.275 4.045 4.320 -0.000 0.000 0.210 399 K C 2.285 178.941 176.600 0.093 0.000 1.048 399 K CA 1.848 58.189 56.287 0.090 0.000 0.926 399 K CB -0.204 32.340 32.500 0.074 0.000 0.714 399 K HN 0.153 nan 8.250 nan 0.000 0.448 400 R N 0.333 120.894 120.500 0.102 0.000 2.090 400 R HA -0.099 4.241 4.340 -0.000 0.000 0.228 400 R C 1.882 178.287 176.300 0.175 0.000 1.110 400 R CA 1.343 57.507 56.100 0.106 0.000 0.973 400 R CB -0.784 29.562 30.300 0.077 0.000 0.869 400 R HN 0.390 nan 8.270 nan 0.000 0.440 401 Y N 0.505 120.820 120.300 0.026 0.000 2.207 401 Y HA -0.224 4.326 4.550 -0.000 0.000 0.287 401 Y C 2.169 178.094 175.900 0.042 0.000 1.156 401 Y CA 1.529 59.642 58.100 0.023 0.000 1.182 401 Y CB 0.135 38.605 38.460 0.016 0.000 0.979 401 Y HN 0.274 nan 8.280 nan 0.000 0.521 402 E N 1.139 121.385 120.200 0.078 0.000 2.033 402 E HA -0.230 4.120 4.350 -0.000 0.000 0.189 402 E C 2.216 178.856 176.600 0.067 0.000 0.979 402 E CA 0.807 57.199 56.400 -0.012 0.000 0.802 402 E CB -0.448 29.255 29.700 0.005 0.000 0.763 402 E HN 0.385 nan 8.360 nan 0.000 0.449 403 R N 0.362 120.912 120.500 0.084 0.000 2.249 403 R HA -0.132 4.208 4.340 -0.000 0.000 0.230 403 R C 2.376 178.773 176.300 0.162 0.000 1.121 403 R CA 0.746 56.903 56.100 0.095 0.000 0.997 403 R CB -0.100 30.230 30.300 0.049 0.000 0.867 403 R HN 0.204 nan 8.270 nan 0.000 0.465 404 L N -0.437 120.880 121.223 0.157 0.000 2.168 404 L HA 0.086 4.426 4.340 -0.000 0.000 0.203 404 L C 1.808 178.792 176.870 0.190 0.000 1.078 404 L CA 1.517 56.460 54.840 0.171 0.000 0.780 404 L CB -0.145 42.016 42.059 0.169 0.000 0.939 404 L HN -0.078 nan 8.230 nan 0.000 0.451 405 S N -1.079 114.704 115.700 0.139 0.000 2.419 405 S HA -0.214 4.256 4.470 -0.000 0.000 0.233 405 S C 1.758 176.474 174.600 0.193 0.000 1.016 405 S CA 1.418 59.697 58.200 0.131 0.000 0.974 405 S CB -0.610 62.564 63.200 -0.043 0.000 0.786 405 S HN 0.632 nan 8.310 nan 0.000 0.492 406 Y N 2.756 123.099 120.300 0.073 0.000 2.089 406 Y HA -0.166 4.383 4.550 -0.000 0.000 0.282 406 Y C 2.177 178.122 175.900 0.074 0.000 1.139 406 Y CA 1.836 59.971 58.100 0.057 0.000 1.123 406 Y CB -0.852 37.630 38.460 0.036 0.000 0.980 406 Y HN 0.280 nan 8.280 nan 0.000 0.493 407 N N -1.113 117.681 118.700 0.156 0.000 2.137 407 N HA -0.282 4.458 4.740 -0.000 0.000 0.190 407 N C 1.891 177.415 175.510 0.023 0.000 1.017 407 N CA 1.258 54.351 53.050 0.071 0.000 0.859 407 N CB -0.416 38.170 38.487 0.166 0.000 1.002 407 N HN 0.391 nan 8.380 nan 0.000 0.428 408 F N 1.505 121.427 119.950 -0.048 0.000 2.098 408 F HA -0.018 4.509 4.527 -0.000 0.000 0.294 408 F C 2.117 177.866 175.800 -0.085 0.000 1.107 408 F CA 0.828 58.802 58.000 -0.043 0.000 1.234 408 F CB -0.589 38.410 39.000 -0.000 0.000 1.002 408 F HN 0.017 nan 8.300 nan 0.000 0.472 409 L N -0.098 121.056 121.223 -0.114 0.000 2.042 409 L HA -0.284 4.056 4.340 -0.000 0.000 0.210 409 L C 2.374 179.068 176.870 -0.294 0.000 1.076 409 L CA 1.695 56.407 54.840 -0.213 0.000 0.749 409 L CB -0.498 41.491 42.059 -0.118 0.000 0.893 409 L HN 0.256 nan 8.230 nan 0.000 0.432 410 Q N -0.598 118.994 119.800 -0.346 0.000 2.002 410 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 410 Q C 2.074 177.929 176.000 -0.241 0.000 0.988 410 Q CA 2.454 58.065 55.803 -0.321 0.000 0.843 410 Q CB -0.443 28.066 28.738 -0.381 0.000 0.908 410 Q HN 0.397 nan 8.270 nan 0.000 0.420 411 V N -0.293 119.475 119.914 -0.244 0.000 2.324 411 V HA -0.356 3.764 4.120 -0.000 0.000 0.250 411 V C 2.446 178.380 176.094 -0.267 0.000 1.060 411 V CA 1.794 63.963 62.300 -0.218 0.000 1.042 411 V CB -0.789 30.910 31.823 -0.206 0.000 0.650 411 V HN 0.660 nan 8.190 nan 0.000 0.450 412 C N 0.567 119.629 119.300 -0.396 0.000 2.413 412 C HA -0.178 4.282 4.460 -0.000 0.000 0.276 412 C C 2.774 177.639 174.990 -0.208 0.000 1.236 412 C CA 1.568 60.374 59.018 -0.353 0.000 1.735 412 C CB -1.470 26.011 27.740 -0.431 0.000 2.031 412 C HN 0.661 nan 8.230 nan 0.000 0.474 413 N N 0.363 118.950 118.700 -0.188 0.000 2.043 413 N HA -0.151 4.589 4.740 -0.000 0.000 0.193 413 N C 1.840 177.287 175.510 -0.106 0.000 1.037 413 N CA 1.593 54.565 53.050 -0.130 0.000 0.851 413 N CB -0.728 37.684 38.487 -0.124 0.000 1.027 413 N HN 0.697 nan 8.380 nan 0.000 0.422 414 Q N 0.407 120.140 119.800 -0.111 0.000 2.152 414 Q HA -0.089 4.251 4.340 -0.000 0.000 0.206 414 Q C 2.226 178.181 176.000 -0.074 0.000 0.985 414 Q CA 0.901 56.654 55.803 -0.083 0.000 0.863 414 Q CB -0.156 28.535 28.738 -0.080 0.000 0.904 414 Q HN 0.405 nan 8.270 nan 0.000 0.422 415 L N 0.259 121.428 121.223 -0.089 0.000 2.109 415 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 415 L C 2.432 179.265 176.870 -0.060 0.000 1.086 415 L CA 0.915 55.711 54.840 -0.072 0.000 0.760 415 L CB -0.280 41.729 42.059 -0.083 0.000 0.910 415 L HN 0.305 nan 8.230 nan 0.000 0.437 416 E N 0.324 120.483 120.200 -0.068 0.000 2.150 416 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 416 E C 2.139 178.714 176.600 -0.043 0.000 0.985 416 E CA 1.057 57.425 56.400 -0.054 0.000 0.814 416 E CB 0.119 29.784 29.700 -0.059 0.000 0.752 416 E HN 0.466 nan 8.360 nan 0.000 0.466 417 A N 0.794 123.587 122.820 -0.046 0.000 1.897 417 A HA -0.074 4.246 4.320 -0.000 0.000 0.215 417 A C 2.127 179.693 177.584 -0.030 0.000 1.181 417 A CA 0.773 52.788 52.037 -0.036 0.000 0.620 417 A CB -0.455 18.523 19.000 -0.038 0.000 0.821 417 A HN 0.273 nan 8.150 nan 0.000 0.443 418 L N -0.658 120.545 121.223 -0.033 0.000 2.156 418 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 418 L C 1.558 178.414 176.870 -0.023 0.000 1.095 418 L CA 0.408 55.232 54.840 -0.026 0.000 0.770 418 L CB -0.601 41.441 42.059 -0.028 0.000 0.914 418 L HN 0.386 nan 8.230 nan 0.000 0.439 419 A N -0.045 122.760 122.820 -0.025 0.000 2.316 419 A HA 0.570 4.890 4.320 -0.000 0.000 0.284 419 A C 0.588 178.161 177.584 -0.019 0.000 1.115 419 A CA 0.159 52.183 52.037 -0.021 0.000 0.812 419 A CB 0.661 19.648 19.000 -0.022 0.000 1.064 419 A HN 0.221 nan 8.150 nan 0.000 0.489 420 G N 1.541 110.332 108.800 -0.015 0.000 4.873 420 G HA2 0.473 4.433 3.960 -0.000 0.000 0.314 420 G HA3 0.473 4.433 3.960 -0.000 0.000 0.314 420 G C -1.492 173.401 174.900 -0.012 0.000 1.426 420 G CA -0.644 44.448 45.100 -0.014 0.000 1.136 420 G HN 0.604 nan 8.290 nan 0.000 0.589 421 P HA 0.282 nan 4.420 nan 0.000 0.261 421 P C 0.530 177.825 177.300 -0.009 0.000 1.277 421 P CA 1.168 64.262 63.100 -0.010 0.000 0.748 421 P CB 0.090 31.783 31.700 -0.011 0.000 1.062 422 A N 0.000 122.815 122.820 -0.009 0.000 2.254 422 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 422 A CA 0.000 nan 52.037 nan 0.000 0.836 422 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 422 A HN 0.000 nan 8.150 nan 0.000 0.486