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 2cov_1_D DATA FIRST_RESID 378 DATA SEQUENCE PPENcQDDFN FNYVSDQEIE VYHVDKGWSA GWNYVcLNDY cLPGNKSNGA DATA SEQUENCE FRKTFNAVLG QDYKLTFKVE DRYGQGQQIL DRNITFTTQV cN 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 378 P HA 0.000 nan 4.420 nan 0.000 0.216 378 P C 0.000 177.295 177.300 -0.008 0.000 1.155 378 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 378 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 379 P HA 0.199 nan 4.420 nan 0.000 0.276 379 P C 0.907 178.198 177.300 -0.014 0.000 1.252 379 P CA -0.324 62.768 63.100 -0.013 0.000 0.802 379 P CB 1.930 33.619 31.700 -0.018 0.000 1.035 380 E N 1.312 121.506 120.200 -0.011 0.000 2.086 380 E HA -0.284 4.069 4.350 0.005 0.000 0.200 380 E C 1.416 178.006 176.600 -0.017 0.000 1.012 380 E CA 1.837 58.231 56.400 -0.009 0.000 0.812 380 E CB -0.193 29.504 29.700 -0.005 0.000 0.743 380 E HN 0.463 nan 8.360 nan 0.000 0.453 381 N N 0.059 118.743 118.700 -0.027 0.000 2.453 381 N HA -0.122 4.621 4.740 0.005 0.000 0.183 381 N C 1.233 176.695 175.510 -0.080 0.000 1.041 381 N CA 1.082 54.104 53.050 -0.047 0.000 0.900 381 N CB -0.424 38.033 38.487 -0.049 0.000 0.961 381 N HN 0.215 nan 8.380 nan 0.000 0.443 382 c N 0.138 118.706 118.600 -0.053 0.000 2.906 382 c HA 0.268 4.841 4.570 0.005 0.000 0.274 382 c C 2.360 176.452 174.090 0.004 0.000 1.257 382 c CA -0.466 55.844 56.329 -0.032 0.000 1.695 382 c CB -0.707 41.792 42.510 -0.019 0.000 1.958 382 c HN 0.436 nan 8.230 nan 0.000 0.619 383 Q N 0.871 120.670 119.800 -0.002 0.000 2.123 383 Q HA -0.058 4.285 4.340 0.005 0.000 0.199 383 Q C 0.001 176.015 176.000 0.022 0.000 0.966 383 Q CA 0.799 56.609 55.803 0.012 0.000 0.845 383 Q CB 0.032 28.775 28.738 0.008 0.000 0.907 383 Q HN 0.595 nan 8.270 nan 0.000 0.439 384 D N 0.949 121.354 120.400 0.008 0.000 2.414 384 D HA -0.038 4.605 4.640 0.005 0.000 0.242 384 D C 0.283 176.585 176.300 0.004 0.000 1.129 384 D CA 0.145 54.150 54.000 0.008 0.000 0.885 384 D CB 0.787 41.582 40.800 -0.009 0.000 1.198 384 D HN -0.007 nan 8.370 nan 0.000 0.437 385 D N 0.774 121.172 120.400 -0.004 0.000 2.218 385 D HA -0.116 4.527 4.640 0.005 0.000 0.204 385 D C 0.327 176.426 176.300 -0.334 0.000 0.976 385 D CA 0.662 54.621 54.000 -0.069 0.000 0.853 385 D CB 0.062 40.845 40.800 -0.029 0.000 0.939 385 D HN 0.404 nan 8.370 nan 0.000 0.481 386 F N 1.075 120.699 119.950 -0.543 0.000 2.332 386 F HA 0.315 4.846 4.527 0.007 0.000 0.368 386 F C 0.079 175.649 175.800 -0.384 0.000 1.110 386 F CA -0.627 57.042 58.000 -0.552 0.000 1.087 386 F CB 0.419 39.266 39.000 -0.256 0.000 1.235 386 F HN -0.253 nan 8.300 nan 0.000 0.470 387 N N 3.692 122.093 118.700 -0.498 0.000 3.378 387 N HA 0.513 5.256 4.740 0.005 0.000 0.294 387 N C -1.877 173.260 175.510 -0.622 0.000 1.544 387 N CA -0.748 51.947 53.050 -0.592 0.000 0.872 387 N CB 1.879 40.038 38.487 -0.548 0.000 1.670 387 N HN 0.380 nan 8.380 nan 0.000 0.551 388 F N -0.761 118.967 119.950 -0.370 0.000 2.626 388 F HA 0.659 5.188 4.527 0.005 0.000 0.311 388 F C -1.604 174.338 175.800 0.237 0.000 1.088 388 F CA -0.895 57.082 58.000 -0.038 0.000 0.949 388 F CB 1.159 40.156 39.000 -0.006 0.000 1.322 388 F HN 0.177 nan 8.300 nan 0.000 0.461 389 N N 1.352 120.323 118.700 0.453 0.000 2.362 389 N HA 0.181 4.924 4.740 0.005 0.000 0.298 389 N C -1.729 174.127 175.510 0.576 0.000 1.048 389 N CA -0.542 52.735 53.050 0.379 0.000 0.858 389 N CB 2.003 40.665 38.487 0.292 0.000 1.218 389 N HN 0.878 nan 8.380 nan 0.000 0.488 390 Y N 1.777 122.348 120.300 0.452 0.000 2.526 390 Y HA 0.031 4.584 4.550 0.005 0.000 0.330 390 Y C 0.733 176.802 175.900 0.283 0.000 1.156 390 Y CA 0.342 58.725 58.100 0.471 0.000 1.419 390 Y CB 0.519 39.149 38.460 0.283 0.000 1.250 390 Y HN 0.299 nan 8.280 nan 0.000 0.540 391 V N 4.057 123.846 119.914 -0.208 0.000 2.743 391 V HA 0.119 4.242 4.120 0.005 0.000 0.237 391 V C 0.410 176.187 176.094 -0.528 0.000 1.113 391 V CA 1.119 63.284 62.300 -0.225 0.000 1.141 391 V CB 0.041 31.815 31.823 -0.082 0.000 0.873 391 V HN 0.838 nan 8.190 nan 0.000 0.486 392 S N -1.677 113.594 115.700 -0.715 0.000 2.688 392 S HA 0.324 4.797 4.470 0.005 0.000 0.275 392 S C -0.169 174.187 174.600 -0.407 0.000 1.175 392 S CA -0.324 57.522 58.200 -0.591 0.000 0.818 392 S CB 1.316 64.416 63.200 -0.167 0.000 1.157 392 S HN 0.072 nan 8.310 nan 0.000 0.482 393 D N 1.053 121.471 120.400 0.031 0.000 2.309 393 D HA -0.021 4.622 4.640 0.005 0.000 0.212 393 D C 1.360 177.788 176.300 0.213 0.000 0.968 393 D CA 1.357 55.491 54.000 0.223 0.000 0.882 393 D CB 0.012 40.921 40.800 0.183 0.000 0.918 393 D HN 0.644 nan 8.370 nan 0.000 0.503 394 Q N -0.084 119.790 119.800 0.123 0.000 2.135 394 Q HA 0.206 4.549 4.340 0.005 0.000 0.222 394 Q C -0.407 175.623 176.000 0.050 0.000 0.808 394 Q CA -0.031 55.846 55.803 0.122 0.000 1.049 394 Q CB 0.754 29.534 28.738 0.070 0.000 1.168 394 Q HN 0.106 nan 8.270 nan 0.000 0.483 395 E N 1.032 121.248 120.200 0.028 0.000 2.275 395 E HA 0.533 4.886 4.350 0.005 0.000 0.270 395 E C -1.600 174.932 176.600 -0.112 0.000 0.882 395 E CA -0.592 55.765 56.400 -0.071 0.000 0.758 395 E CB 2.727 32.388 29.700 -0.065 0.000 1.195 395 E HN 0.218 nan 8.360 nan 0.000 0.419 396 I N 1.897 122.303 120.570 -0.272 0.000 2.474 396 I HA 0.292 4.465 4.170 0.005 0.000 0.294 396 I C -0.815 175.318 176.117 0.025 0.000 1.005 396 I CA -0.561 60.569 61.300 -0.284 0.000 1.113 396 I CB 1.447 38.902 38.000 -0.909 0.000 1.289 396 I HN 0.537 nan 8.210 nan 0.000 0.436 397 E N 6.681 126.986 120.200 0.176 0.000 2.156 397 E HA 0.438 4.791 4.350 0.005 0.000 0.279 397 E C -1.671 175.145 176.600 0.360 0.000 0.965 397 E CA -0.660 55.892 56.400 0.254 0.000 0.789 397 E CB 1.714 31.551 29.700 0.228 0.000 1.098 397 E HN 0.449 nan 8.360 nan 0.000 0.397 398 V N 5.866 126.012 119.914 0.387 0.000 2.472 398 V HA 0.401 4.524 4.120 0.005 0.000 0.290 398 V C -0.729 175.611 176.094 0.409 0.000 1.037 398 V CA -0.439 62.063 62.300 0.338 0.000 0.908 398 V CB 0.484 32.482 31.823 0.292 0.000 0.985 398 V HN 0.635 nan 8.190 nan 0.000 0.454 399 Y N 1.800 122.264 120.300 0.273 0.000 2.597 399 Y HA 0.735 5.288 4.550 0.005 0.000 0.340 399 Y C -0.992 175.012 175.900 0.173 0.000 1.097 399 Y CA -1.214 57.006 58.100 0.199 0.000 1.037 399 Y CB 1.688 40.227 38.460 0.131 0.000 1.305 399 Y HN 0.617 nan 8.280 nan 0.000 0.463 400 H N 1.850 120.987 119.070 0.113 0.000 2.744 400 H HA 0.505 5.065 4.556 0.007 0.000 0.339 400 H C -1.222 174.206 175.328 0.167 0.000 1.004 400 H CA -0.688 55.316 56.048 -0.073 0.000 1.257 400 H CB 2.133 31.349 29.762 -0.910 0.000 1.552 400 H HN 0.803 nan 8.280 nan 0.000 0.522 401 V N 4.115 124.252 119.914 0.373 0.000 2.788 401 V HA -0.140 3.983 4.120 0.005 0.000 0.307 401 V C 0.886 177.249 176.094 0.448 0.000 1.069 401 V CA 0.249 62.741 62.300 0.320 0.000 1.173 401 V CB 0.374 32.309 31.823 0.188 0.000 0.925 401 V HN 0.727 nan 8.190 nan 0.000 0.492 402 D N 4.347 124.909 120.400 0.269 0.000 2.434 402 D HA 0.043 4.686 4.640 0.005 0.000 0.252 402 D C 0.566 176.821 176.300 -0.075 0.000 1.185 402 D CA 0.146 54.298 54.000 0.253 0.000 0.886 402 D CB 0.744 41.601 40.800 0.096 0.000 1.148 402 D HN 0.371 nan 8.370 nan 0.000 0.483 403 K N 2.256 122.286 120.400 -0.617 0.000 2.414 403 K HA 0.293 4.616 4.320 0.005 0.000 0.204 403 K C 1.038 177.142 176.600 -0.827 0.000 1.026 403 K CA 0.198 56.025 56.287 -0.767 0.000 1.108 403 K CB 0.799 32.736 32.500 -0.939 0.000 0.855 403 K HN 0.654 nan 8.250 nan 0.000 0.517 404 G N 0.524 108.967 108.800 -0.595 0.000 2.184 404 G HA2 -0.162 3.801 3.960 0.005 0.000 0.206 404 G HA3 -0.162 3.801 3.960 0.005 0.000 0.206 404 G C -0.057 174.726 174.900 -0.195 0.000 0.995 404 G CA -0.556 44.367 45.100 -0.294 0.000 0.651 404 G HN 0.127 nan 8.290 nan 0.000 0.511 405 W N 1.530 122.804 121.300 -0.043 0.000 2.187 405 W HA 0.314 4.976 4.660 0.004 0.000 0.348 405 W C 1.776 178.156 176.519 -0.232 0.000 1.282 405 W CA 0.381 57.625 57.345 -0.169 0.000 1.271 405 W CB -0.128 29.194 29.460 -0.231 0.000 1.170 405 W HN 0.424 nan 8.180 nan 0.000 0.583 406 S N 1.537 117.104 115.700 -0.222 0.000 2.382 406 S HA -0.048 4.425 4.470 0.005 0.000 0.228 406 S C 1.384 175.869 174.600 -0.191 0.000 1.027 406 S CA 0.936 58.888 58.200 -0.415 0.000 0.991 406 S CB -0.566 62.033 63.200 -1.000 0.000 0.823 406 S HN 1.247 nan 8.310 nan 0.000 0.469 407 A N 0.600 123.265 122.820 -0.258 0.000 2.739 407 A HA -0.063 4.260 4.320 0.005 0.000 0.296 407 A C 1.432 178.881 177.584 -0.224 0.000 1.488 407 A CA 1.022 52.881 52.037 -0.296 0.000 0.746 407 A CB -2.361 16.616 19.000 -0.037 0.000 1.047 407 A HN 1.148 nan 8.150 nan 0.000 0.477 408 G N -0.464 108.166 108.800 -0.283 0.000 2.432 408 G HA2 0.141 4.104 3.960 0.005 0.000 0.219 408 G HA3 0.141 4.104 3.960 0.005 0.000 0.219 408 G C 0.671 175.553 174.900 -0.030 0.000 1.135 408 G CA 1.212 46.245 45.100 -0.111 0.000 0.767 408 G HN 1.563 nan 8.290 nan 0.000 0.550 409 W N -0.051 121.173 121.300 -0.125 0.000 3.029 409 W HA 0.641 5.299 4.660 -0.004 0.000 0.339 409 W C -1.091 175.237 176.519 -0.319 0.000 1.198 409 W CA -1.165 56.068 57.345 -0.186 0.000 1.148 409 W CB 0.595 29.972 29.460 -0.138 0.000 1.451 409 W HN 0.182 nan 8.180 nan 0.000 0.564 410 N N 0.024 118.674 118.700 -0.083 0.000 2.504 410 N HA 0.558 5.301 4.740 0.005 0.000 0.268 410 N C -2.597 172.733 175.510 -0.300 0.000 1.184 410 N CA -0.656 52.207 53.050 -0.311 0.000 0.875 410 N CB 2.259 40.402 38.487 -0.572 0.000 1.630 410 N HN 0.377 nan 8.380 nan 0.000 0.486 411 Y N 0.254 120.516 120.300 -0.063 0.000 2.425 411 Y HA 0.618 5.170 4.550 0.003 0.000 0.344 411 Y C -0.640 175.333 175.900 0.121 0.000 0.969 411 Y CA -0.968 57.158 58.100 0.043 0.000 1.052 411 Y CB 2.260 40.725 38.460 0.009 0.000 1.215 411 Y HN 0.388 nan 8.280 nan 0.000 0.451 412 V N 2.705 122.866 119.914 0.412 0.000 2.513 412 V HA 0.602 4.725 4.120 0.005 0.000 0.299 412 V C -0.576 175.811 176.094 0.487 0.000 1.035 412 V CA -0.758 61.844 62.300 0.502 0.000 0.889 412 V CB 1.299 33.450 31.823 0.548 0.000 0.988 412 V HN 0.921 nan 8.190 nan 0.000 0.440 413 c N 4.959 123.731 118.600 0.288 0.000 2.898 413 c HA 0.773 5.346 4.570 0.005 0.000 0.304 413 c C -0.611 173.311 174.090 -0.281 0.000 1.237 413 c CA -0.869 55.497 56.329 0.060 0.000 1.529 413 c CB 1.405 43.960 42.510 0.075 0.000 2.021 413 c HN 0.762 nan 8.230 nan 0.000 0.474 414 L N 3.037 123.935 121.223 -0.542 0.000 2.376 414 L HA 0.550 4.893 4.340 0.005 0.000 0.275 414 L C -0.077 176.705 176.870 -0.147 0.000 0.987 414 L CA 0.407 54.940 54.840 -0.512 0.000 0.828 414 L CB 0.674 42.131 42.059 -1.003 0.000 1.249 414 L HN 0.727 nan 8.230 nan 0.000 0.409 415 N N 3.716 122.401 118.700 -0.025 0.000 2.727 415 N HA -0.240 4.503 4.740 0.005 0.000 0.249 415 N C -0.313 175.227 175.510 0.051 0.000 1.048 415 N CA 1.332 54.406 53.050 0.041 0.000 0.714 415 N CB -0.974 37.565 38.487 0.086 0.000 0.959 415 N HN 0.883 nan 8.380 nan 0.000 0.544 416 D N -4.029 116.392 120.400 0.036 0.000 3.079 416 D HA -0.296 4.347 4.640 0.005 0.000 0.214 416 D C -0.174 176.172 176.300 0.076 0.000 1.145 416 D CA 0.866 54.888 54.000 0.037 0.000 0.958 416 D CB -1.587 39.225 40.800 0.020 0.000 1.117 416 D HN 0.670 nan 8.370 nan 0.000 0.416 417 Y N 1.529 121.828 120.300 -0.002 0.000 2.425 417 Y HA 0.390 4.944 4.550 0.007 0.000 0.347 417 Y C -0.173 175.817 175.900 0.151 0.000 0.976 417 Y CA -0.517 57.621 58.100 0.063 0.000 1.190 417 Y CB 0.677 39.189 38.460 0.087 0.000 1.136 417 Y HN 0.045 nan 8.280 nan 0.000 0.517 418 c N 7.434 125.892 118.600 -0.237 0.000 2.411 418 c HA 0.730 5.303 4.570 0.005 0.000 0.330 418 c C -0.474 173.621 174.090 0.007 0.000 1.224 418 c CA -1.066 55.261 56.329 -0.004 0.000 1.770 418 c CB 0.217 42.681 42.510 -0.077 0.000 2.297 418 c HN 0.828 nan 8.230 nan 0.000 0.507 419 L N 3.311 124.693 121.223 0.266 0.000 2.388 419 L HA 0.501 4.844 4.340 0.005 0.000 0.264 419 L C -2.565 174.407 176.870 0.170 0.000 0.998 419 L CA -1.935 53.015 54.840 0.184 0.000 0.817 419 L CB 2.065 44.154 42.059 0.050 0.000 1.338 419 L HN 0.310 nan 8.230 nan 0.000 0.414 420 P HA 0.074 nan 4.420 nan 0.000 0.267 420 P C -0.120 177.156 177.300 -0.040 0.000 1.205 420 P CA -0.065 62.870 63.100 -0.274 0.000 0.765 420 P CB 0.588 32.142 31.700 -0.245 0.000 0.828 421 G N 2.911 111.741 108.800 0.050 0.000 2.467 421 G HA2 0.162 4.125 3.960 0.005 0.000 0.257 421 G HA3 0.162 4.125 3.960 0.005 0.000 0.257 421 G C -0.315 174.704 174.900 0.197 0.000 1.227 421 G CA -0.435 44.791 45.100 0.210 0.000 0.835 421 G HN 0.400 nan 8.290 nan 0.000 0.556 422 N N 0.620 119.417 118.700 0.162 0.000 2.438 422 N HA 0.186 4.929 4.740 0.005 0.000 0.282 422 N C -0.315 175.243 175.510 0.080 0.000 1.037 422 N CA -0.269 52.844 53.050 0.105 0.000 0.942 422 N CB 2.173 40.688 38.487 0.046 0.000 1.136 422 N HN 0.466 nan 8.380 nan 0.000 0.481 423 K N 1.051 121.445 120.400 -0.010 0.000 2.262 423 K HA 0.276 4.599 4.320 0.005 0.000 0.282 423 K C -0.875 175.626 176.600 -0.165 0.000 1.066 423 K CA -0.127 56.008 56.287 -0.253 0.000 0.901 423 K CB 0.464 32.694 32.500 -0.449 0.000 1.089 423 K HN 0.439 nan 8.250 nan 0.000 0.476 424 S N 3.902 119.504 115.700 -0.162 0.000 2.543 424 S HA 0.239 4.712 4.470 0.005 0.000 0.271 424 S C -0.878 173.649 174.600 -0.122 0.000 1.148 424 S CA -0.651 57.481 58.200 -0.112 0.000 0.914 424 S CB 0.690 63.849 63.200 -0.069 0.000 1.096 424 S HN 0.875 nan 8.310 nan 0.000 0.471 425 N N 2.398 121.036 118.700 -0.104 0.000 2.727 425 N HA -0.202 4.541 4.740 0.005 0.000 0.249 425 N C 0.771 176.213 175.510 -0.114 0.000 1.048 425 N CA 1.614 54.605 53.050 -0.099 0.000 0.714 425 N CB -1.370 37.062 38.487 -0.091 0.000 0.959 425 N HN 1.584 nan 8.380 nan 0.000 0.544 426 G N -2.487 106.235 108.800 -0.130 0.000 2.176 426 G HA2 -0.010 3.953 3.960 0.005 0.000 0.253 426 G HA3 -0.010 3.953 3.960 0.005 0.000 0.253 426 G C 0.022 174.850 174.900 -0.119 0.000 0.979 426 G CA 0.611 45.641 45.100 -0.117 0.000 0.641 426 G HN 1.249 nan 8.290 nan 0.000 0.530 427 A N -0.818 121.903 122.820 -0.165 0.000 2.539 427 A HA 0.826 5.149 4.320 0.005 0.000 0.296 427 A C -0.741 176.742 177.584 -0.169 0.000 1.073 427 A CA -0.796 51.196 52.037 -0.076 0.000 0.700 427 A CB 1.004 19.990 19.000 -0.023 0.000 1.296 427 A HN 0.709 nan 8.150 nan 0.000 0.405 428 F N 1.650 121.658 119.950 0.096 0.000 2.420 428 F HA 0.624 5.156 4.527 0.008 0.000 0.352 428 F C 1.238 177.125 175.800 0.145 0.000 1.108 428 F CA 0.398 58.465 58.000 0.112 0.000 1.162 428 F CB 1.212 40.301 39.000 0.148 0.000 1.118 428 F HN 0.682 nan 8.300 nan 0.000 0.510 429 R N 1.758 122.439 120.500 0.302 0.000 2.643 429 R HA 0.846 5.189 4.340 0.005 0.000 0.269 429 R C -1.912 174.515 176.300 0.211 0.000 1.037 429 R CA -1.294 54.968 56.100 0.270 0.000 0.894 429 R CB 2.169 32.581 30.300 0.186 0.000 1.238 429 R HN 0.461 nan 8.270 nan 0.000 0.459 430 K N 0.521 121.052 120.400 0.218 0.000 2.551 430 K HA 0.419 4.742 4.320 0.005 0.000 0.269 430 K C -1.556 175.026 176.600 -0.030 0.000 0.949 430 K CA -0.412 55.901 56.287 0.042 0.000 0.849 430 K CB 2.735 35.218 32.500 -0.027 0.000 1.411 430 K HN 0.710 nan 8.250 nan 0.000 0.432 431 T N 2.450 116.857 114.554 -0.246 0.000 2.895 431 T HA 0.735 5.088 4.350 0.005 0.000 0.283 431 T C -0.994 173.385 174.700 -0.535 0.000 1.014 431 T CA -0.309 61.672 62.100 -0.199 0.000 1.037 431 T CB 0.312 69.126 68.868 -0.090 0.000 1.006 431 T HN 0.296 nan 8.240 nan 0.000 0.468 432 F N 0.661 120.570 119.950 -0.070 0.000 2.626 432 F HA 0.405 4.935 4.527 0.004 0.000 0.311 432 F C 0.344 176.032 175.800 -0.186 0.000 1.088 432 F CA -1.381 56.556 58.000 -0.105 0.000 0.949 432 F CB 1.346 40.261 39.000 -0.142 0.000 1.322 432 F HN 0.323 nan 8.300 nan 0.000 0.461 433 N N 1.313 120.020 118.700 0.011 0.000 2.492 433 N HA 0.568 5.311 4.740 0.005 0.000 0.260 433 N C -0.529 174.889 175.510 -0.154 0.000 1.215 433 N CA 0.240 53.254 53.050 -0.060 0.000 0.923 433 N CB 1.227 39.684 38.487 -0.050 0.000 1.092 433 N HN 0.801 nan 8.380 nan 0.000 0.448 434 A N 0.858 123.583 122.820 -0.158 0.000 2.581 434 A HA 0.649 4.972 4.320 0.005 0.000 0.290 434 A C -1.418 176.261 177.584 0.157 0.000 1.119 434 A CA -0.610 51.297 52.037 -0.216 0.000 0.670 434 A CB 1.148 19.611 19.000 -0.894 0.000 1.280 434 A HN 0.292 nan 8.150 nan 0.000 0.425 435 V N 1.221 121.374 119.914 0.398 0.000 2.483 435 V HA 0.355 4.478 4.120 0.005 0.000 0.297 435 V C -0.186 176.223 176.094 0.526 0.000 1.027 435 V CA -0.402 62.136 62.300 0.397 0.000 0.855 435 V CB 1.405 33.379 31.823 0.251 0.000 0.995 435 V HN 0.777 nan 8.190 nan 0.000 0.424 436 L N 4.498 125.914 121.223 0.323 0.000 2.578 436 L HA 0.297 4.640 4.340 0.005 0.000 0.279 436 L C 1.523 178.439 176.870 0.076 0.000 1.227 436 L CA 1.704 56.556 54.840 0.019 0.000 0.900 436 L CB 0.114 42.097 42.059 -0.126 0.000 1.144 436 L HN 1.055 nan 8.230 nan 0.000 0.496 437 G N 1.349 110.184 108.800 0.058 0.000 2.199 437 G HA2 -0.208 3.755 3.960 0.005 0.000 0.254 437 G HA3 -0.208 3.755 3.960 0.005 0.000 0.254 437 G C 0.288 175.216 174.900 0.046 0.000 0.982 437 G CA -0.403 44.723 45.100 0.043 0.000 0.632 437 G HN 0.514 nan 8.290 nan 0.000 0.529 438 Q N 1.045 120.900 119.800 0.093 0.000 2.260 438 Q HA 0.453 4.796 4.340 0.005 0.000 0.242 438 Q C -0.554 175.318 176.000 -0.213 0.000 0.932 438 Q CA -0.231 55.517 55.803 -0.092 0.000 0.891 438 Q CB 1.077 29.714 28.738 -0.168 0.000 1.222 438 Q HN 0.404 nan 8.270 nan 0.000 0.453 439 D N 1.216 121.388 120.400 -0.380 0.000 2.177 439 D HA 0.404 5.047 4.640 0.005 0.000 0.247 439 D C -0.673 175.264 176.300 -0.606 0.000 1.063 439 D CA 0.073 53.886 54.000 -0.311 0.000 0.867 439 D CB 0.705 41.395 40.800 -0.182 0.000 1.168 439 D HN 0.282 nan 8.370 nan 0.000 0.445 440 Y N -0.132 120.104 120.300 -0.107 0.000 2.553 440 Y HA 0.244 4.797 4.550 0.005 0.000 0.347 440 Y C 0.377 176.200 175.900 -0.128 0.000 1.019 440 Y CA -1.089 56.930 58.100 -0.136 0.000 1.032 440 Y CB 2.154 40.485 38.460 -0.216 0.000 1.284 440 Y HN 0.036 nan 8.280 nan 0.000 0.466 441 K N 3.671 124.101 120.400 0.050 0.000 2.248 441 K HA 0.494 4.817 4.320 0.005 0.000 0.281 441 K C -1.373 175.225 176.600 -0.004 0.000 1.054 441 K CA -0.246 56.048 56.287 0.012 0.000 0.903 441 K CB 0.394 32.905 32.500 0.018 0.000 1.077 441 K HN 0.676 nan 8.250 nan 0.000 0.474 442 L N 3.392 124.593 121.223 -0.036 0.000 2.334 442 L HA 0.389 4.733 4.340 0.005 0.000 0.277 442 L C -0.058 176.960 176.870 0.246 0.000 1.075 442 L CA -0.606 54.237 54.840 0.005 0.000 0.804 442 L CB 1.701 43.630 42.059 -0.217 0.000 1.174 442 L HN 0.692 nan 8.230 nan 0.000 0.438 443 T N 1.898 116.654 114.554 0.336 0.000 2.912 443 T HA 0.500 4.853 4.350 0.005 0.000 0.299 443 T C -1.268 173.672 174.700 0.401 0.000 1.052 443 T CA -0.412 61.919 62.100 0.384 0.000 0.996 443 T CB 1.942 70.912 68.868 0.169 0.000 1.070 443 T HN 0.266 nan 8.240 nan 0.000 0.465 444 F N 3.163 123.122 119.950 0.015 0.000 2.507 444 F HA 0.599 5.132 4.527 0.009 0.000 0.328 444 F C -0.789 174.875 175.800 -0.227 0.000 1.136 444 F CA -1.066 56.829 58.000 -0.175 0.000 0.930 444 F CB 1.151 39.857 39.000 -0.489 0.000 1.166 444 F HN 0.337 nan 8.300 nan 0.000 0.436 445 K N 5.707 125.681 120.400 -0.710 0.000 2.292 445 K HA 0.744 5.068 4.320 0.005 0.000 0.257 445 K C -1.650 174.346 176.600 -1.007 0.000 0.940 445 K CA -1.121 54.822 56.287 -0.573 0.000 0.811 445 K CB 2.871 35.361 32.500 -0.016 0.000 1.120 445 K HN 0.440 nan 8.250 nan 0.000 0.428 446 V N 1.870 121.101 119.914 -1.139 0.000 2.808 446 V HA 0.166 4.289 4.120 0.005 0.000 0.308 446 V C -0.942 174.241 176.094 -1.519 0.000 1.099 446 V CA -0.735 60.653 62.300 -1.521 0.000 0.920 446 V CB 1.954 32.626 31.823 -1.918 0.000 1.014 446 V HN 0.804 nan 8.190 nan 0.000 0.425 447 E N 3.842 122.833 120.200 -2.014 0.000 2.384 447 E HA 0.227 4.580 4.350 0.005 0.000 0.266 447 E C -1.195 174.937 176.600 -0.781 0.000 1.012 447 E CA 0.511 56.002 56.400 -1.516 0.000 0.901 447 E CB 1.254 29.912 29.700 -1.737 0.000 0.967 447 E HN 0.787 nan 8.360 nan 0.000 0.435 448 D N 1.617 121.739 120.400 -0.462 0.000 2.602 448 D HA 0.330 4.973 4.640 0.005 0.000 0.236 448 D C -0.663 175.518 176.300 -0.198 0.000 1.209 448 D CA -0.255 53.583 54.000 -0.271 0.000 0.831 448 D CB 0.796 41.526 40.800 -0.116 0.000 1.478 448 D HN 0.430 nan 8.370 nan 0.000 0.438 449 R N 1.854 122.235 120.500 -0.199 0.000 3.774 449 R HA -0.211 4.132 4.340 0.005 0.000 0.320 449 R C -0.429 175.907 176.300 0.060 0.000 1.175 449 R CA 0.538 56.625 56.100 -0.022 0.000 0.849 449 R CB -2.918 27.401 30.300 0.031 0.000 1.365 449 R HN 0.790 nan 8.270 nan 0.000 0.502 450 Y N -0.897 119.397 120.300 -0.010 0.000 3.125 450 Y HA -0.228 4.323 4.550 0.001 0.000 0.200 450 Y C 1.465 177.369 175.900 0.007 0.000 1.373 450 Y CA 2.052 60.151 58.100 -0.002 0.000 1.180 450 Y CB -1.868 36.596 38.460 0.006 0.000 1.381 450 Y HN 0.678 nan 8.280 nan 0.000 0.501 451 G N -1.353 107.478 108.800 0.051 0.000 2.194 451 G HA2 -0.284 3.679 3.960 0.005 0.000 0.236 451 G HA3 -0.284 3.679 3.960 0.005 0.000 0.236 451 G C 0.684 175.623 174.900 0.065 0.000 0.987 451 G CA 0.316 45.459 45.100 0.072 0.000 0.635 451 G HN 0.385 nan 8.290 nan 0.000 0.520 452 Q N 0.310 120.142 119.800 0.054 0.000 2.219 452 Q HA 0.463 4.806 4.340 0.005 0.000 0.209 452 Q C 1.085 177.103 176.000 0.030 0.000 0.854 452 Q CA 0.991 56.824 55.803 0.050 0.000 0.960 452 Q CB 1.360 30.136 28.738 0.063 0.000 1.116 452 Q HN 1.179 nan 8.270 nan 0.000 0.500 453 G N 0.649 109.454 108.800 0.008 0.000 2.427 453 G HA2 0.475 4.438 3.960 0.005 0.000 0.306 453 G HA3 0.475 4.438 3.960 0.005 0.000 0.306 453 G C -1.749 173.120 174.900 -0.053 0.000 1.280 453 G CA -0.570 44.526 45.100 -0.007 0.000 0.837 453 G HN 0.090 nan 8.290 nan 0.000 0.482 454 Q N -1.670 118.086 119.800 -0.074 0.000 2.756 454 Q HA 0.668 5.011 4.340 0.005 0.000 0.295 454 Q C -1.848 174.054 176.000 -0.162 0.000 0.903 454 Q CA -1.015 54.690 55.803 -0.164 0.000 0.768 454 Q CB 1.561 30.298 28.738 -0.002 0.000 1.472 454 Q HN 0.501 nan 8.270 nan 0.000 0.416 455 Q N 0.689 120.316 119.800 -0.289 0.000 2.331 455 Q HA 0.640 4.983 4.340 0.005 0.000 0.272 455 Q C -1.291 174.531 176.000 -0.297 0.000 1.062 455 Q CA -0.625 55.033 55.803 -0.241 0.000 0.806 455 Q CB 2.869 31.464 28.738 -0.239 0.000 1.312 455 Q HN 0.574 nan 8.270 nan 0.000 0.431 456 I N 3.155 123.626 120.570 -0.165 0.000 2.447 456 I HA 0.393 4.566 4.170 0.005 0.000 0.287 456 I C -1.248 174.833 176.117 -0.060 0.000 1.023 456 I CA -0.827 60.390 61.300 -0.138 0.000 1.083 456 I CB 1.455 39.413 38.000 -0.070 0.000 1.245 456 I HN 0.325 nan 8.210 nan 0.000 0.434 457 L N 5.989 127.182 121.223 -0.051 0.000 2.341 457 L HA 0.547 4.890 4.340 0.005 0.000 0.278 457 L C -0.705 176.324 176.870 0.266 0.000 1.005 457 L CA -0.365 54.518 54.840 0.072 0.000 0.818 457 L CB 1.546 43.577 42.059 -0.047 0.000 1.259 457 L HN 0.424 nan 8.230 nan 0.000 0.418 458 D N 2.752 123.354 120.400 0.336 0.000 2.481 458 D HA 0.659 5.302 4.640 0.005 0.000 0.244 458 D C -0.657 175.833 176.300 0.315 0.000 1.057 458 D CA -0.546 53.660 54.000 0.343 0.000 0.848 458 D CB 2.765 43.664 40.800 0.165 0.000 1.388 458 D HN 0.521 nan 8.370 nan 0.000 0.475 459 R N 0.092 120.673 120.500 0.134 0.000 2.668 459 R HA 0.471 4.814 4.340 0.005 0.000 0.272 459 R C -1.411 174.839 176.300 -0.083 0.000 1.019 459 R CA -0.871 55.208 56.100 -0.036 0.000 0.894 459 R CB 1.169 31.357 30.300 -0.187 0.000 1.228 459 R HN 0.038 nan 8.270 nan 0.000 0.460 460 N N 1.988 120.661 118.700 -0.045 0.000 2.479 460 N HA 0.463 5.206 4.740 0.005 0.000 0.285 460 N C -0.486 175.001 175.510 -0.038 0.000 1.075 460 N CA -0.473 52.554 53.050 -0.039 0.000 0.967 460 N CB 1.456 39.931 38.487 -0.020 0.000 1.137 460 N HN 0.602 nan 8.380 nan 0.000 0.472 461 I N -2.704 117.846 120.570 -0.032 0.000 3.074 461 I HA 0.573 4.746 4.170 0.005 0.000 0.310 461 I C -0.347 175.773 176.117 0.006 0.000 1.153 461 I CA -0.627 60.675 61.300 0.002 0.000 0.993 461 I CB 1.887 39.884 38.000 -0.005 0.000 1.237 461 I HN 0.121 nan 8.210 nan 0.000 0.443 462 T N 3.673 118.258 114.554 0.051 0.000 2.767 462 T HA 0.423 4.776 4.350 0.005 0.000 0.284 462 T C -0.718 174.048 174.700 0.110 0.000 0.973 462 T CA 0.026 62.170 62.100 0.073 0.000 0.996 462 T CB 0.481 69.390 68.868 0.068 0.000 0.927 462 T HN 0.462 nan 8.240 nan 0.000 0.456 463 F N 5.215 125.136 119.950 -0.048 0.000 2.471 463 F HA 0.420 4.950 4.527 0.006 0.000 0.365 463 F C 0.792 176.655 175.800 0.105 0.000 1.095 463 F CA -0.731 57.195 58.000 -0.123 0.000 1.174 463 F CB -0.367 38.626 39.000 -0.011 0.000 1.105 463 F HN 0.642 nan 8.300 nan 0.000 0.535 464 T N 0.518 115.131 114.554 0.098 0.000 2.773 464 T HA 0.343 4.697 4.350 0.005 0.000 0.278 464 T C 0.742 175.398 174.700 -0.073 0.000 1.011 464 T CA -0.033 62.041 62.100 -0.044 0.000 1.014 464 T CB 1.240 70.184 68.868 0.127 0.000 1.293 464 T HN 0.486 nan 8.240 nan 0.000 0.554 465 T N -1.350 113.079 114.554 -0.208 0.000 3.317 465 T HA 0.121 4.474 4.350 0.005 0.000 0.250 465 T C 0.732 175.338 174.700 -0.157 0.000 1.106 465 T CA -0.410 61.423 62.100 -0.445 0.000 0.986 465 T CB -0.858 67.615 68.868 -0.658 0.000 1.010 465 T HN 0.835 nan 8.240 nan 0.000 0.560 466 Q N 0.789 120.599 119.800 0.017 0.000 2.361 466 Q HA 0.420 4.763 4.340 0.005 0.000 0.276 466 Q C -1.073 174.953 176.000 0.043 0.000 1.022 466 Q CA -0.556 55.231 55.803 -0.027 0.000 0.898 466 Q CB 0.828 29.485 28.738 -0.136 0.000 1.246 466 Q HN 0.182 nan 8.270 nan 0.000 0.410 467 V N 3.375 123.307 119.914 0.030 0.000 2.443 467 V HA 0.178 4.301 4.120 0.005 0.000 0.293 467 V C -0.113 175.993 176.094 0.022 0.000 1.021 467 V CA -0.691 61.654 62.300 0.074 0.000 0.848 467 V CB 1.259 33.145 31.823 0.104 0.000 0.998 467 V HN 1.120 nan 8.190 nan 0.000 0.424 468 c N 3.223 121.841 118.600 0.030 0.000 2.426 468 c HA 0.324 4.898 4.570 0.005 0.000 0.436 468 c C 0.983 175.064 174.090 -0.014 0.000 1.380 468 c CA 0.074 56.416 56.329 0.021 0.000 2.446 468 c CB -0.208 42.349 42.510 0.080 0.000 2.794 468 c HN 0.964 nan 8.230 nan 0.000 0.559 469 N N 0.000 118.649 118.700 -0.085 0.000 1.763 469 N HA 0.000 4.743 4.740 0.005 0.000 0.220 469 N CA 0.000 52.901 53.050 -0.248 0.000 0.885 469 N CB 0.000 38.120 38.487 -0.613 0.000 1.341 469 N HN 0.000 nan 8.380 nan 0.000 0.667