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_D DATA FIRST_RESID 341 DATA SEQUENCE DEIVQREDGS WLVDGXVSLD RFREFFELEA PLPGEAGGNI HTLAGVXLYQ DATA SEQUENCE LGRVPSVTDR FEWNGFSFEV VDXDRTRVDK ILVQRH 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 0.000 176.157 176.300 -0.239 0.000 2.045 341 D CA 0.000 53.783 54.000 -0.361 0.000 0.868 341 D CB 0.000 40.204 40.800 -0.993 0.000 0.688 342 E N 2.586 122.695 120.200 -0.152 0.000 2.515 342 E HA 0.482 4.832 4.350 0.000 0.000 0.315 342 E C -0.495 176.079 176.600 -0.044 0.000 1.523 342 E CA 0.068 56.429 56.400 -0.065 0.000 1.704 342 E CB -0.213 29.476 29.700 -0.019 0.000 1.395 342 E HN 0.443 nan 8.360 nan 0.000 0.490 343 I N -0.416 120.108 120.570 -0.077 0.000 2.841 343 I HA 0.487 4.657 4.170 0.000 0.000 0.298 343 I C -0.914 175.332 176.117 0.215 0.000 1.304 343 I CA -0.890 60.438 61.300 0.047 0.000 1.019 343 I CB 2.184 nan 38.000 nan 0.000 1.282 343 I HN -0.070 nan 8.210 nan 0.000 0.432 344 V N 3.525 123.624 119.914 0.308 0.000 2.588 344 V HA 0.602 4.722 4.120 0.000 0.000 0.304 344 V C -0.106 176.025 176.094 0.063 0.000 1.042 344 V CA -0.889 61.536 62.300 0.208 0.000 0.877 344 V CB 1.432 33.301 31.823 0.078 0.000 0.996 344 V HN 1.020 nan 8.190 nan 0.000 0.425 345 Q N 3.328 122.899 119.800 -0.381 0.000 2.288 345 Q HA 0.442 4.782 4.340 0.000 0.000 0.254 345 Q C -0.106 175.644 176.000 -0.417 0.000 0.932 345 Q CA -0.428 54.836 55.803 -0.900 0.000 0.902 345 Q CB 1.077 28.920 28.738 -1.491 0.000 1.203 345 Q HN 0.663 nan 8.270 nan 0.000 0.415 346 R N 2.084 122.377 120.500 -0.344 0.000 2.541 346 R HA 0.112 4.452 4.340 0.000 0.000 0.263 346 R C 0.828 177.014 176.300 -0.190 0.000 1.112 346 R CA -0.471 55.514 56.100 -0.192 0.000 1.170 346 R CB 0.492 30.723 30.300 -0.116 0.000 1.167 346 R HN 0.734 nan 8.270 nan 0.000 0.582 347 E N 0.856 120.985 120.200 -0.117 0.000 2.110 347 E HA -0.195 4.155 4.350 0.000 0.000 0.193 347 E C 0.842 177.389 176.600 -0.087 0.000 0.988 347 E CA 1.562 57.906 56.400 -0.093 0.000 0.804 347 E CB 0.024 29.688 29.700 -0.060 0.000 0.745 347 E HN 0.562 nan 8.360 nan 0.000 0.458 348 D N -1.172 119.181 120.400 -0.079 0.000 2.363 348 D HA 0.004 4.644 4.640 0.000 0.000 0.226 348 D C 1.250 177.505 176.300 -0.074 0.000 1.020 348 D CA 0.814 54.779 54.000 -0.057 0.000 0.892 348 D CB 0.218 41.000 40.800 -0.030 0.000 0.900 348 D HN 0.239 nan 8.370 nan 0.000 0.531 349 G N 0.032 108.749 108.800 -0.139 0.000 2.217 349 G HA2 -0.302 3.658 3.960 0.000 0.000 0.246 349 G HA3 -0.302 3.658 3.960 0.000 0.000 0.246 349 G C 0.518 175.280 174.900 -0.231 0.000 0.990 349 G CA 0.414 45.407 45.100 -0.177 0.000 0.627 349 G HN 0.839 nan 8.290 nan 0.000 0.522 350 S N -0.855 114.755 115.700 -0.150 0.000 2.608 350 S HA 0.575 5.045 4.470 0.000 0.000 0.261 350 S C -0.288 174.202 174.600 -0.183 0.000 1.314 350 S CA 0.149 58.320 58.200 -0.049 0.000 0.992 350 S CB 0.958 64.165 63.200 0.012 0.000 0.935 350 S HN 0.627 nan 8.310 nan 0.000 0.564 351 W N 0.150 121.511 121.300 0.101 0.000 2.739 351 W HA 0.537 5.197 4.660 0.000 0.000 0.331 351 W C -1.000 175.577 176.519 0.095 0.000 1.049 351 W CA -0.814 56.609 57.345 0.130 0.000 1.234 351 W CB 1.426 31.041 29.460 0.258 0.000 1.404 351 W HN 0.498 nan 8.180 nan 0.000 0.477 352 L N 4.518 125.913 121.223 0.287 0.000 2.261 352 L HA 0.485 4.825 4.340 0.000 0.000 0.289 352 L C -0.326 176.674 176.870 0.218 0.000 1.059 352 L CA -0.702 54.257 54.840 0.198 0.000 0.816 352 L CB 0.153 42.281 42.059 0.115 0.000 1.191 352 L HN 0.104 nan 8.230 nan 0.000 0.431 353 V N 2.387 122.424 119.914 0.206 0.000 2.495 353 V HA 0.229 4.350 4.120 0.000 0.000 0.298 353 V C 0.026 176.202 176.094 0.135 0.000 1.031 353 V CA -0.877 61.536 62.300 0.189 0.000 0.871 353 V CB 2.044 34.031 31.823 0.274 0.000 0.988 353 V HN 0.610 nan 8.190 nan 0.000 0.432 354 D N 3.028 123.487 120.400 0.098 0.000 2.424 354 D HA 0.164 4.804 4.640 0.000 0.000 0.244 354 D C 0.730 177.072 176.300 0.071 0.000 1.134 354 D CA 0.491 54.534 54.000 0.071 0.000 0.881 354 D CB 1.912 42.741 40.800 0.048 0.000 1.191 354 D HN 0.720 nan 8.370 nan 0.000 0.445 358 S N 6.218 121.959 115.700 0.068 0.000 2.603 358 S HA 0.479 4.949 4.470 0.000 0.000 0.268 358 S C 1.023 175.686 174.600 0.105 0.000 1.317 358 S CA -0.225 58.017 58.200 0.070 0.000 1.012 358 S CB 1.262 64.496 63.200 0.057 0.000 0.926 358 S HN 0.758 nan 8.310 nan 0.000 0.539 359 L N 0.742 122.011 121.223 0.077 0.000 2.156 359 L HA -0.011 4.329 4.340 0.000 0.000 0.208 359 L C 2.028 178.990 176.870 0.154 0.000 1.095 359 L CA 0.890 55.775 54.840 0.074 0.000 0.770 359 L CB -0.593 41.445 42.059 -0.035 0.000 0.914 359 L HN 0.645 nan 8.230 nan 0.000 0.439 360 D N 0.239 120.711 120.400 0.120 0.000 2.104 360 D HA -0.214 4.426 4.640 0.000 0.000 0.194 360 D C 2.238 178.615 176.300 0.128 0.000 0.994 360 D CA 1.228 55.295 54.000 0.112 0.000 0.830 360 D CB -0.070 40.774 40.800 0.074 0.000 0.959 360 D HN 0.144 nan 8.370 nan 0.000 0.452 361 R N -0.714 119.858 120.500 0.120 0.000 2.092 361 R HA -0.107 4.233 4.340 0.000 0.000 0.231 361 R C 2.271 178.663 176.300 0.152 0.000 1.119 361 R CA 0.704 56.865 56.100 0.102 0.000 0.970 361 R CB -0.439 29.896 30.300 0.059 0.000 0.864 361 R HN 0.114 nan 8.270 nan 0.000 0.440 362 F N 1.067 121.064 119.950 0.080 0.000 2.069 362 F HA -0.200 4.327 4.527 0.000 0.000 0.298 362 F C 2.293 178.244 175.800 0.251 0.000 1.113 362 F CA 1.772 59.876 58.000 0.173 0.000 1.214 362 F CB -0.084 38.992 39.000 0.126 0.000 0.978 362 F HN -0.078 nan 8.300 nan 0.000 0.474 363 R N 0.014 120.761 120.500 0.412 0.000 2.091 363 R HA -0.220 4.120 4.340 0.000 0.000 0.238 363 R C 2.309 178.703 176.300 0.158 0.000 1.136 363 R CA 1.840 58.116 56.100 0.294 0.000 0.959 363 R CB -0.595 29.856 30.300 0.253 0.000 0.856 363 R HN 0.444 nan 8.270 nan 0.000 0.437 364 E N -0.100 120.169 120.200 0.116 0.000 2.058 364 E HA -0.233 4.117 4.350 0.000 0.000 0.194 364 E C 1.704 178.296 176.600 -0.014 0.000 0.997 364 E CA 1.265 57.696 56.400 0.052 0.000 0.801 364 E CB -0.115 29.616 29.700 0.051 0.000 0.746 364 E HN 0.221 nan 8.360 nan 0.000 0.450 365 F N -0.160 119.652 119.950 -0.231 0.000 2.102 365 F HA -0.150 4.377 4.527 0.000 0.000 0.298 365 F C 1.441 176.895 175.800 -0.576 0.000 1.105 365 F CA 1.395 59.104 58.000 -0.485 0.000 1.239 365 F CB -0.108 38.431 39.000 -0.768 0.000 0.991 365 F HN 0.006 nan 8.300 nan 0.000 0.474 366 F N 0.690 120.470 119.950 -0.284 0.000 2.765 366 F HA 0.175 4.702 4.527 0.000 0.000 0.302 366 F C 0.591 176.332 175.800 -0.098 0.000 1.111 366 F CA 0.045 57.896 58.000 -0.249 0.000 1.359 366 F CB -0.820 38.026 39.000 -0.256 0.000 1.097 366 F HN -0.072 nan 8.300 nan 0.000 0.577 367 E N 1.065 121.282 120.200 0.028 0.000 2.210 367 E HA -0.225 4.125 4.350 0.000 0.000 0.201 367 E C -0.584 176.089 176.600 0.122 0.000 1.339 367 E CA 0.005 56.434 56.400 0.047 0.000 0.699 367 E CB -1.624 28.073 29.700 -0.006 0.000 1.126 367 E HN 0.391 nan 8.360 nan 0.000 0.355 368 L N 0.373 121.702 121.223 0.176 0.000 2.358 368 L HA 0.302 4.642 4.340 0.000 0.000 0.268 368 L C 1.561 178.534 176.870 0.172 0.000 1.032 368 L CA -0.641 54.323 54.840 0.207 0.000 0.805 368 L CB 0.901 43.148 42.059 0.313 0.000 1.253 368 L HN 0.066 nan 8.230 nan 0.000 0.452 369 E N 0.302 120.598 120.200 0.160 0.000 2.441 369 E HA 0.201 4.551 4.350 0.000 0.000 0.212 369 E C 0.140 176.834 176.600 0.156 0.000 0.840 369 E CA 0.023 56.501 56.400 0.130 0.000 1.143 369 E CB 0.575 30.328 29.700 0.089 0.000 1.153 369 E HN 0.572 nan 8.360 nan 0.000 0.539 370 A N 3.632 126.575 122.820 0.204 0.000 2.401 370 A HA 0.404 4.724 4.320 0.000 0.000 0.259 370 A C -2.327 175.455 177.584 0.330 0.000 1.103 370 A CA -1.114 51.076 52.037 0.256 0.000 0.789 370 A CB -0.241 18.923 19.000 0.273 0.000 1.035 370 A HN -0.172 nan 8.150 nan 0.000 0.491 371 P HA 0.191 nan 4.420 nan 0.000 0.265 371 P C -0.465 176.843 177.300 0.014 0.000 1.193 371 P CA -0.018 63.131 63.100 0.082 0.000 0.765 371 P CB 0.292 32.001 31.700 0.016 0.000 0.823 372 L N 6.210 127.231 121.223 -0.336 0.000 2.466 372 L HA 0.311 4.651 4.340 0.000 0.000 0.257 372 L C -1.901 174.511 176.870 -0.764 0.000 1.189 372 L CA -1.471 52.804 54.840 -0.941 0.000 0.813 372 L CB -0.681 40.797 42.059 -0.967 0.000 1.118 372 L HN 0.316 nan 8.230 nan 0.000 0.471 373 P HA 0.147 nan 4.420 nan 0.000 0.264 373 P C 0.610 177.405 177.300 -0.842 0.000 1.193 373 P CA 1.043 63.771 63.100 -0.619 0.000 0.763 373 P CB 0.572 31.983 31.700 -0.482 0.000 0.810 374 G N 2.775 110.853 108.800 -1.203 0.000 2.268 374 G HA2 -0.335 3.625 3.960 0.000 0.000 0.240 374 G HA3 -0.335 3.625 3.960 0.000 0.000 0.240 374 G C 1.191 175.635 174.900 -0.759 0.000 1.010 374 G CA 0.473 44.581 45.100 -1.653 0.000 0.618 374 G HN 0.548 nan 8.290 nan 0.000 0.516 375 E N 0.901 120.768 120.200 -0.555 0.000 2.110 375 E HA 0.141 4.491 4.350 0.000 0.000 0.193 375 E C 2.769 179.200 176.600 -0.282 0.000 0.988 375 E CA 1.838 58.006 56.400 -0.386 0.000 0.804 375 E CB -0.432 29.081 29.700 -0.311 0.000 0.745 375 E HN 0.952 nan 8.360 nan 0.000 0.458 376 A N 0.664 123.340 122.820 -0.240 0.000 2.076 376 A HA -0.128 4.192 4.320 0.000 0.000 0.220 376 A C 2.344 179.843 177.584 -0.143 0.000 1.160 376 A CA 1.535 53.482 52.037 -0.150 0.000 0.653 376 A CB -1.212 17.723 19.000 -0.108 0.000 0.801 376 A HN 0.468 nan 8.150 nan 0.000 0.455 377 G N -1.565 107.116 108.800 -0.199 0.000 2.479 377 G HA2 0.175 4.135 3.960 0.000 0.000 0.220 377 G HA3 0.175 4.135 3.960 0.000 0.000 0.220 377 G C 1.469 176.294 174.900 -0.124 0.000 1.115 377 G CA 1.167 46.177 45.100 -0.150 0.000 0.757 377 G HN 1.709 nan 8.290 nan 0.000 0.560 378 G N 0.001 108.705 108.800 -0.160 0.000 2.253 378 G HA2 -0.316 3.644 3.960 0.000 0.000 0.251 378 G HA3 -0.316 3.644 3.960 0.000 0.000 0.251 378 G C 1.164 175.976 174.900 -0.145 0.000 0.998 378 G CA 0.665 45.697 45.100 -0.112 0.000 0.621 378 G HN 0.483 nan 8.290 nan 0.000 0.524 379 N N 0.126 118.712 118.700 -0.189 0.000 2.424 379 N HA 0.220 4.960 4.740 0.000 0.000 0.178 379 N C 0.679 176.017 175.510 -0.286 0.000 1.060 379 N CA 0.526 53.490 53.050 -0.143 0.000 0.901 379 N CB 0.517 38.953 38.487 -0.084 0.000 0.979 379 N HN 0.524 nan 8.380 nan 0.000 0.451 380 I N 0.935 121.187 120.570 -0.529 0.000 2.362 380 I HA 0.152 4.322 4.170 0.000 0.000 0.289 380 I C 0.335 176.020 176.117 -0.720 0.000 0.994 380 I CA -0.307 60.707 61.300 -0.477 0.000 1.158 380 I CB 1.125 38.913 38.000 -0.352 0.000 1.315 380 I HN 0.065 nan 8.210 nan 0.000 0.451 381 H N 3.290 122.306 119.070 -0.089 0.000 3.367 381 H HA 0.177 4.733 4.556 0.000 0.000 0.257 381 H C -0.055 175.234 175.328 -0.064 0.000 1.201 381 H CA 0.026 56.031 56.048 -0.072 0.000 1.102 381 H CB 0.925 30.659 29.762 -0.047 0.000 1.656 381 H HN 0.570 nan 8.280 nan 0.000 0.662 382 T N -2.082 112.464 114.554 -0.013 0.000 2.916 382 T HA 0.267 4.618 4.350 0.000 0.000 0.292 382 T C 0.994 175.633 174.700 -0.101 0.000 1.055 382 T CA -0.788 61.296 62.100 -0.027 0.000 1.009 382 T CB 2.308 71.174 68.868 -0.003 0.000 1.118 382 T HN -0.067 nan 8.240 nan 0.000 0.497 383 L N 2.030 123.192 121.223 -0.101 0.000 2.042 383 L HA 0.100 4.440 4.340 0.000 0.000 0.210 383 L C 2.809 179.612 176.870 -0.111 0.000 1.076 383 L CA 2.630 57.369 54.840 -0.168 0.000 0.749 383 L CB -1.413 40.575 42.059 -0.119 0.000 0.893 383 L HN 0.977 nan 8.230 nan 0.000 0.432 384 A N -0.563 122.228 122.820 -0.048 0.000 1.892 384 A HA -0.185 4.135 4.320 0.000 0.000 0.218 384 A C 2.396 179.953 177.584 -0.044 0.000 1.188 384 A CA 1.892 53.915 52.037 -0.024 0.000 0.631 384 A CB -1.680 17.317 19.000 -0.005 0.000 0.822 384 A HN 0.533 nan 8.150 nan 0.000 0.447 385 G N -0.549 108.211 108.800 -0.066 0.000 2.469 385 G HA2 -0.026 3.934 3.960 0.000 0.000 0.219 385 G HA3 -0.026 3.934 3.960 0.000 0.000 0.219 385 G C 0.994 175.827 174.900 -0.113 0.000 1.150 385 G CA 1.118 46.167 45.100 -0.085 0.000 0.763 385 G HN 0.397 nan 8.290 nan 0.000 0.561 389 Y N 1.953 122.148 120.300 -0.175 0.000 2.145 389 Y HA -0.292 4.258 4.550 0.000 0.000 0.286 389 Y C 2.594 178.345 175.900 -0.249 0.000 1.145 389 Y CA 2.700 60.678 58.100 -0.204 0.000 1.148 389 Y CB 0.074 38.388 38.460 -0.243 0.000 0.981 389 Y HN 0.204 nan 8.280 nan 0.000 0.507 390 Q N 0.255 119.880 119.800 -0.291 0.000 2.083 390 Q HA -0.006 4.334 4.340 0.000 0.000 0.198 390 Q C 1.619 177.390 176.000 -0.381 0.000 0.969 390 Q CA 2.013 57.506 55.803 -0.517 0.000 0.838 390 Q CB -0.174 27.966 28.738 -0.997 0.000 0.900 390 Q HN 0.642 nan 8.270 nan 0.000 0.436 391 L N -1.122 119.969 121.223 -0.221 0.000 2.664 391 L HA 0.439 4.779 4.340 0.000 0.000 0.233 391 L C 0.675 177.493 176.870 -0.087 0.000 1.113 391 L CA -0.015 54.767 54.840 -0.098 0.000 0.896 391 L CB 0.464 42.535 42.059 0.021 0.000 1.163 391 L HN 0.318 nan 8.230 nan 0.000 0.497 392 G N 0.119 108.847 108.800 -0.120 0.000 2.603 392 G HA2 -0.175 3.786 3.960 0.000 0.000 0.686 392 G HA3 -0.175 3.786 3.960 0.000 0.000 0.686 392 G C 0.058 174.922 174.900 -0.060 0.000 1.286 392 G CA -0.732 44.311 45.100 -0.095 0.000 0.871 392 G HN -0.077 nan 8.290 nan 0.000 0.568 393 R N -0.938 119.532 120.500 -0.049 0.000 2.148 393 R HA 0.125 4.465 4.340 0.000 0.000 0.223 393 R C 1.430 177.720 176.300 -0.018 0.000 1.088 393 R CA 1.362 57.443 56.100 -0.032 0.000 0.985 393 R CB -0.608 29.674 30.300 -0.029 0.000 0.880 393 R HN 1.033 nan 8.270 nan 0.000 0.451 394 V N 3.484 123.388 119.914 -0.016 0.000 2.320 394 V HA 0.319 4.439 4.120 0.000 0.000 0.268 394 V C -2.448 173.647 176.094 0.000 0.000 1.021 394 V CA -2.211 60.086 62.300 -0.005 0.000 0.813 394 V CB 1.261 33.082 31.823 -0.004 0.000 1.054 394 V HN 0.047 nan 8.190 nan 0.000 0.444 395 P HA 0.392 nan 4.420 nan 0.000 0.272 395 P C -0.510 176.805 177.300 0.026 0.000 1.240 395 P CA 0.046 63.159 63.100 0.021 0.000 0.791 395 P CB 0.671 32.394 31.700 0.038 0.000 0.978 396 S N -0.399 115.320 115.700 0.033 0.000 2.578 396 S HA 0.354 4.824 4.470 0.000 0.000 0.301 396 S C -0.271 174.355 174.600 0.043 0.000 1.091 396 S CA -0.812 57.408 58.200 0.032 0.000 1.032 396 S CB 1.088 64.305 63.200 0.028 0.000 1.064 396 S HN 0.178 nan 8.310 nan 0.000 0.508 397 V N 3.256 123.194 119.914 0.039 0.000 2.694 397 V HA 0.100 4.220 4.120 0.000 0.000 0.306 397 V C 1.481 177.602 176.094 0.045 0.000 1.054 397 V CA 1.752 64.078 62.300 0.043 0.000 1.161 397 V CB 0.126 31.971 31.823 0.035 0.000 0.916 397 V HN 1.339 nan 8.190 nan 0.000 0.490 398 T N 1.113 115.699 114.554 0.052 0.000 7.880 398 T HA -0.212 4.138 4.350 0.000 0.000 0.303 398 T C 0.102 174.843 174.700 0.069 0.000 2.087 398 T CA 0.672 62.805 62.100 0.055 0.000 3.396 398 T CB -1.834 67.061 68.868 0.044 0.000 1.703 398 T HN 0.625 nan 8.240 nan 0.000 0.997 399 D N 2.125 122.571 120.400 0.077 0.000 2.506 399 D HA 0.538 5.178 4.640 0.000 0.000 0.234 399 D C 0.526 176.909 176.300 0.139 0.000 1.143 399 D CA 0.529 54.590 54.000 0.102 0.000 0.871 399 D CB 0.550 41.411 40.800 0.102 0.000 1.190 399 D HN 0.711 nan 8.370 nan 0.000 0.459 400 R N 1.510 122.117 120.500 0.178 0.000 2.594 400 R HA 0.471 4.811 4.340 0.000 0.000 0.265 400 R C -1.570 174.909 176.300 0.298 0.000 1.070 400 R CA -0.691 55.513 56.100 0.173 0.000 0.909 400 R CB 0.994 31.362 30.300 0.113 0.000 1.243 400 R HN 0.407 nan 8.270 nan 0.000 0.455 401 F N -0.459 119.608 119.950 0.196 0.000 2.715 401 F HA 0.610 5.138 4.527 0.000 0.000 0.318 401 F C -1.332 174.668 175.800 0.333 0.000 1.141 401 F CA -1.048 57.074 58.000 0.204 0.000 0.950 401 F CB 1.369 40.454 39.000 0.142 0.000 1.374 401 F HN 0.352 nan 8.300 nan 0.000 0.477 402 E N 0.273 120.769 120.200 0.493 0.000 2.227 402 E HA 0.428 4.778 4.350 0.000 0.000 0.268 402 E C -2.243 174.774 176.600 0.696 0.000 0.907 402 E CA -0.661 56.020 56.400 0.469 0.000 0.786 402 E CB 3.037 32.921 29.700 0.308 0.000 1.191 402 E HN 0.754 nan 8.360 nan 0.000 0.411 403 W N 3.386 124.982 121.300 0.493 0.000 3.544 403 W HA 0.230 4.890 4.660 0.000 0.000 0.326 403 W C -0.688 176.087 176.519 0.428 0.000 1.137 403 W CA -0.411 57.196 57.345 0.436 0.000 1.252 403 W CB 0.803 30.531 29.460 0.447 0.000 1.302 403 W HN 0.623 nan 8.180 nan 0.000 0.467 404 N N 4.306 122.736 118.700 -0.449 0.000 2.725 404 N HA -0.162 4.579 4.740 0.000 0.000 0.251 404 N C 0.866 176.294 175.510 -0.137 0.000 1.031 404 N CA 2.965 55.651 53.050 -0.608 0.000 0.720 404 N CB -1.036 36.446 38.487 -1.675 0.000 0.930 404 N HN 1.795 nan 8.380 nan 0.000 0.543 405 G N -2.308 106.478 108.800 -0.022 0.000 2.179 405 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 405 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 405 G C 0.099 174.894 174.900 -0.176 0.000 0.977 405 G CA 0.486 45.544 45.100 -0.070 0.000 0.641 405 G HN 0.458 nan 8.290 nan 0.000 0.533 406 F N 1.178 121.158 119.950 0.050 0.000 2.556 406 F HA 0.697 5.224 4.527 0.000 0.000 0.327 406 F C 0.763 176.561 175.800 -0.004 0.000 1.059 406 F CA -0.170 57.773 58.000 -0.095 0.000 0.953 406 F CB 2.231 41.147 39.000 -0.141 0.000 1.227 406 F HN 0.248 nan 8.300 nan 0.000 0.478 407 S N 0.907 116.584 115.700 -0.039 0.000 2.537 407 S HA 0.803 5.273 4.470 0.000 0.000 0.301 407 S C -1.260 173.062 174.600 -0.463 0.000 1.092 407 S CA -0.639 57.553 58.200 -0.015 0.000 1.048 407 S CB 1.253 64.576 63.200 0.205 0.000 1.053 407 S HN 0.383 nan 8.310 nan 0.000 0.501 408 F N 0.470 120.241 119.950 -0.299 0.000 2.539 408 F HA 0.524 5.051 4.527 0.000 0.000 0.328 408 F C 0.096 175.734 175.800 -0.270 0.000 1.148 408 F CA -0.521 57.262 58.000 -0.362 0.000 0.940 408 F CB 1.919 40.448 39.000 -0.786 0.000 1.194 408 F HN 0.775 nan 8.300 nan 0.000 0.438 409 E N 2.782 123.006 120.200 0.039 0.000 2.210 409 E HA 0.512 4.862 4.350 0.000 0.000 0.266 409 E C -1.358 175.294 176.600 0.087 0.000 0.883 409 E CA -0.817 55.623 56.400 0.067 0.000 0.761 409 E CB 2.109 31.844 29.700 0.058 0.000 1.156 409 E HN 0.424 nan 8.360 nan 0.000 0.412 410 V N 5.694 125.666 119.914 0.097 0.000 2.425 410 V HA -0.028 4.092 4.120 0.000 0.000 0.276 410 V C 1.253 177.388 176.094 0.068 0.000 1.017 410 V CA 0.398 62.749 62.300 0.086 0.000 1.062 410 V CB 0.541 32.414 31.823 0.083 0.000 0.997 410 V HN 0.688 nan 8.190 nan 0.000 0.476 411 V N 0.948 120.901 119.914 0.065 0.000 3.565 411 V HA 0.382 4.502 4.120 0.000 0.000 0.260 411 V C 0.377 176.498 176.094 0.047 0.000 1.231 411 V CA 0.854 63.187 62.300 0.054 0.000 1.100 411 V CB 0.492 32.348 31.823 0.055 0.000 0.807 411 V HN 0.789 nan 8.190 nan 0.000 0.454 415 R N 0.723 121.230 120.500 0.012 0.000 3.896 415 R HA -0.335 4.005 4.340 0.000 0.000 0.391 415 R C 1.705 178.011 176.300 0.009 0.000 0.244 415 R CA 3.110 59.215 56.100 0.009 0.000 1.261 415 R CB -2.733 27.571 30.300 0.007 0.000 0.966 415 R HN 0.788 nan 8.270 nan 0.000 0.576 416 T N -0.681 113.877 114.554 0.007 0.000 3.100 416 T HA 0.262 4.612 4.350 0.000 0.000 0.253 416 T C 0.952 175.656 174.700 0.008 0.000 1.118 416 T CA 0.984 63.088 62.100 0.006 0.000 1.058 416 T CB -0.025 68.844 68.868 0.002 0.000 0.953 416 T HN 0.842 nan 8.240 nan 0.000 0.515 417 R N 1.340 121.846 120.500 0.011 0.000 2.265 417 R HA 0.419 4.759 4.340 0.000 0.000 0.314 417 R C -0.941 175.370 176.300 0.019 0.000 1.053 417 R CA -0.474 55.634 56.100 0.013 0.000 0.931 417 R CB 0.743 31.051 30.300 0.013 0.000 1.024 417 R HN 0.091 nan 8.270 nan 0.000 0.457 418 V N 5.825 125.751 119.914 0.020 0.000 2.326 418 V HA -0.028 4.092 4.120 0.000 0.000 0.249 418 V C 0.712 176.826 176.094 0.034 0.000 1.114 418 V CA 0.395 62.713 62.300 0.030 0.000 1.028 418 V CB 0.635 32.477 31.823 0.032 0.000 1.170 418 V HN 0.870 nan 8.190 nan 0.000 0.494 419 D N 3.367 123.788 120.400 0.036 0.000 2.162 419 D HA 0.035 4.675 4.640 0.000 0.000 0.205 419 D C 0.895 177.224 176.300 0.047 0.000 0.964 419 D CA 0.928 54.949 54.000 0.036 0.000 0.847 419 D CB 0.453 41.271 40.800 0.031 0.000 0.988 419 D HN 0.431 nan 8.370 nan 0.000 0.480 420 K N -0.543 119.890 120.400 0.055 0.000 2.468 420 K HA 0.552 4.872 4.320 0.000 0.000 0.252 420 K C -1.800 174.850 176.600 0.083 0.000 0.932 420 K CA -0.554 55.775 56.287 0.070 0.000 0.794 420 K CB 1.540 34.079 32.500 0.064 0.000 1.241 420 K HN -0.107 nan 8.250 nan 0.000 0.428 421 I N 3.640 124.274 120.570 0.107 0.000 2.465 421 I HA 0.376 4.546 4.170 0.000 0.000 0.291 421 I C -1.123 175.073 176.117 0.132 0.000 1.014 421 I CA -0.870 60.504 61.300 0.123 0.000 1.093 421 I CB 1.806 39.899 38.000 0.155 0.000 1.267 421 I HN 0.490 nan 8.210 nan 0.000 0.431 422 L N 7.829 129.115 121.223 0.105 0.000 2.265 422 L HA 0.599 4.939 4.340 0.000 0.000 0.288 422 L C -0.824 176.080 176.870 0.056 0.000 1.058 422 L CA -0.046 54.854 54.840 0.099 0.000 0.809 422 L CB 0.939 43.042 42.059 0.072 0.000 1.179 422 L HN 0.365 nan 8.230 nan 0.000 0.429 423 V N 5.600 125.570 119.914 0.093 0.000 2.448 423 V HA 0.521 4.642 4.120 0.000 0.000 0.295 423 V C -0.364 175.772 176.094 0.070 0.000 1.025 423 V CA -0.555 61.716 62.300 -0.048 0.000 0.859 423 V CB 1.512 33.337 31.823 0.003 0.000 0.988 423 V HN 0.825 nan 8.190 nan 0.000 0.431 424 Q N 3.544 123.290 119.800 -0.090 0.000 2.347 424 Q HA 0.496 4.836 4.340 0.000 0.000 0.271 424 Q C -0.741 174.950 176.000 -0.516 0.000 1.064 424 Q CA -0.792 54.917 55.803 -0.156 0.000 0.800 424 Q CB 2.269 30.900 28.738 -0.179 0.000 1.304 424 Q HN 0.713 nan 8.270 nan 0.000 0.438 425 R N 3.332 123.519 120.500 -0.522 0.000 2.254 425 R HA 0.266 4.606 4.340 0.000 0.000 0.318 425 R C -0.728 175.141 176.300 -0.717 0.000 1.031 425 R CA -0.170 55.355 56.100 -0.957 0.000 0.905 425 R CB 0.463 30.337 30.300 -0.710 0.000 1.050 425 R HN 0.685 nan 8.270 nan 0.000 0.456 426 H N 0.000 118.869 119.070 -0.335 0.000 2.539 426 H HA 0.000 4.556 4.556 0.000 0.000 0.296 426 H CA 0.000 55.938 56.048 -0.183 0.000 1.023 426 H CB 0.000 29.687 29.762 -0.125 0.000 1.292 426 H HN 0.000 nan 8.280 nan 0.000 0.496