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_G DATA FIRST_RESID 381 DATA SEQUENCE NcQDDFNFNY VSDQEIEVYH VDKGWSAGWN YVcLNDYcLP GNKSNGAFRK DATA SEQUENCE TFNAVLGQDY KLTFKVEDRY GQGQQILDRN ITFTTQVc 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 381 N HA 0.000 nan 4.740 nan 0.000 0.220 381 N C 0.000 175.475 175.510 -0.058 0.000 1.280 381 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 381 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 382 c N 1.638 120.211 118.600 -0.045 0.000 2.618 382 c HA 0.050 4.665 4.570 0.076 0.000 0.264 382 c C 2.409 176.504 174.090 0.008 0.000 1.334 382 c CA 0.265 56.577 56.329 -0.029 0.000 1.731 382 c CB -0.447 42.051 42.510 -0.019 0.000 1.852 382 c HN 0.429 nan 8.230 nan 0.000 0.566 383 Q N 1.108 120.910 119.800 0.003 0.000 2.167 383 Q HA -0.056 4.329 4.340 0.076 0.000 0.202 383 Q C 0.468 176.481 176.000 0.023 0.000 0.970 383 Q CA 1.259 57.071 55.803 0.015 0.000 0.855 383 Q CB -0.859 27.884 28.738 0.010 0.000 0.911 383 Q HN 0.549 nan 8.270 nan 0.000 0.438 384 D N 1.625 122.030 120.400 0.009 0.000 2.458 384 D HA -0.040 4.646 4.640 0.076 0.000 0.243 384 D C 0.029 176.332 176.300 0.004 0.000 1.146 384 D CA 0.049 54.053 54.000 0.007 0.000 0.877 384 D CB 0.841 41.635 40.800 -0.011 0.000 1.176 384 D HN -0.010 nan 8.370 nan 0.000 0.461 385 D N 2.268 122.664 120.400 -0.006 0.000 2.218 385 D HA -0.121 4.565 4.640 0.076 0.000 0.204 385 D C 0.309 176.430 176.300 -0.297 0.000 0.976 385 D CA 0.704 54.656 54.000 -0.079 0.000 0.853 385 D CB -0.008 40.739 40.800 -0.089 0.000 0.939 385 D HN 0.411 nan 8.370 nan 0.000 0.481 386 F N 0.885 120.559 119.950 -0.459 0.000 2.375 386 F HA 0.314 4.877 4.527 0.060 0.000 0.361 386 F C 0.077 175.667 175.800 -0.351 0.000 1.117 386 F CA -0.771 56.949 58.000 -0.467 0.000 1.037 386 F CB 0.682 39.560 39.000 -0.204 0.000 1.192 386 F HN -0.275 nan 8.300 nan 0.000 0.452 387 N N 4.479 122.926 118.700 -0.421 0.000 3.449 387 N HA 0.455 5.241 4.740 0.076 0.000 0.312 387 N C -1.836 173.356 175.510 -0.530 0.000 1.557 387 N CA -0.194 52.523 53.050 -0.556 0.000 0.864 387 N CB 2.057 40.200 38.487 -0.574 0.000 1.799 387 N HN 0.521 nan 8.380 nan 0.000 0.554 388 F N -0.800 118.961 119.950 -0.316 0.000 2.645 388 F HA 0.641 5.219 4.527 0.084 0.000 0.310 388 F C -1.145 174.793 175.800 0.230 0.000 1.102 388 F CA -0.894 57.091 58.000 -0.024 0.000 0.952 388 F CB 1.043 40.032 39.000 -0.019 0.000 1.326 388 F HN 0.092 nan 8.300 nan 0.000 0.456 389 N N 1.139 120.086 118.700 0.412 0.000 2.314 389 N HA 0.192 4.977 4.740 0.076 0.000 0.304 389 N C -1.755 174.075 175.510 0.532 0.000 1.073 389 N CA -0.570 52.687 53.050 0.346 0.000 0.822 389 N CB 2.076 40.721 38.487 0.263 0.000 1.280 389 N HN 0.880 nan 8.380 nan 0.000 0.489 390 Y N 1.636 122.199 120.300 0.438 0.000 2.544 390 Y HA 0.010 4.608 4.550 0.080 0.000 0.330 390 Y C 0.859 176.929 175.900 0.284 0.000 1.136 390 Y CA 0.372 58.761 58.100 0.482 0.000 1.417 390 Y CB 0.515 39.178 38.460 0.338 0.000 1.229 390 Y HN 0.298 nan 8.280 nan 0.000 0.532 391 V N 4.069 123.928 119.914 -0.093 0.000 2.627 391 V HA 0.088 4.253 4.120 0.076 0.000 0.239 391 V C 0.466 176.285 176.094 -0.458 0.000 1.077 391 V CA 1.161 63.363 62.300 -0.163 0.000 1.103 391 V CB 0.083 31.867 31.823 -0.065 0.000 0.802 391 V HN 0.815 nan 8.190 nan 0.000 0.482 392 S N -0.374 114.919 115.700 -0.679 0.000 2.705 392 S HA 0.228 4.744 4.470 0.076 0.000 0.280 392 S C 0.256 174.495 174.600 -0.601 0.000 1.174 392 S CA 0.130 57.928 58.200 -0.670 0.000 0.823 392 S CB 1.415 64.496 63.200 -0.197 0.000 1.162 392 S HN 0.347 nan 8.310 nan 0.000 0.487 393 D N -0.077 120.269 120.400 -0.090 0.000 2.351 393 D HA -0.129 4.557 4.640 0.076 0.000 0.216 393 D C 0.965 177.365 176.300 0.167 0.000 0.968 393 D CA 1.102 55.198 54.000 0.159 0.000 0.899 393 D CB -0.317 40.584 40.800 0.169 0.000 0.907 393 D HN 0.684 nan 8.370 nan 0.000 0.514 394 Q N -0.454 119.410 119.800 0.106 0.000 2.171 394 Q HA 0.259 4.645 4.340 0.076 0.000 0.218 394 Q C -0.420 175.627 176.000 0.078 0.000 0.822 394 Q CA -0.094 55.781 55.803 0.121 0.000 0.987 394 Q CB 1.131 29.906 28.738 0.061 0.000 1.144 394 Q HN 0.299 nan 8.270 nan 0.000 0.494 395 E N 1.099 121.337 120.200 0.063 0.000 2.290 395 E HA 0.476 4.872 4.350 0.076 0.000 0.274 395 E C -1.606 174.933 176.600 -0.101 0.000 0.889 395 E CA -0.399 55.974 56.400 -0.046 0.000 0.760 395 E CB 2.889 32.554 29.700 -0.058 0.000 1.206 395 E HN 0.040 nan 8.360 nan 0.000 0.419 396 I N 1.798 122.208 120.570 -0.267 0.000 2.509 396 I HA 0.298 4.514 4.170 0.076 0.000 0.293 396 I C -0.967 175.149 176.117 -0.002 0.000 1.020 396 I CA -0.614 60.479 61.300 -0.345 0.000 1.088 396 I CB 1.468 38.860 38.000 -1.013 0.000 1.267 396 I HN 0.570 nan 8.210 nan 0.000 0.430 397 E N 6.734 127.018 120.200 0.141 0.000 2.146 397 E HA 0.438 4.833 4.350 0.076 0.000 0.282 397 E C -1.657 175.149 176.600 0.343 0.000 0.989 397 E CA -0.617 55.925 56.400 0.236 0.000 0.799 397 E CB 1.582 31.414 29.700 0.219 0.000 1.088 397 E HN 0.448 nan 8.360 nan 0.000 0.397 398 V N 5.917 126.067 119.914 0.393 0.000 2.472 398 V HA 0.409 4.574 4.120 0.076 0.000 0.290 398 V C -0.745 175.607 176.094 0.429 0.000 1.037 398 V CA -0.485 62.026 62.300 0.352 0.000 0.908 398 V CB 0.595 32.603 31.823 0.309 0.000 0.985 398 V HN 0.646 nan 8.190 nan 0.000 0.454 399 Y N 1.723 122.192 120.300 0.281 0.000 2.597 399 Y HA 0.732 5.326 4.550 0.073 0.000 0.340 399 Y C -0.981 175.038 175.900 0.198 0.000 1.097 399 Y CA -1.169 57.058 58.100 0.212 0.000 1.037 399 Y CB 1.701 40.241 38.460 0.134 0.000 1.305 399 Y HN 0.635 nan 8.280 nan 0.000 0.463 400 H N 2.049 121.195 119.070 0.126 0.000 2.744 400 H HA 0.492 5.090 4.556 0.070 0.000 0.339 400 H C -1.191 174.222 175.328 0.143 0.000 1.004 400 H CA -0.646 55.354 56.048 -0.080 0.000 1.257 400 H CB 2.203 31.432 29.762 -0.889 0.000 1.552 400 H HN 0.811 nan 8.280 nan 0.000 0.522 401 V N 4.158 124.243 119.914 0.285 0.000 2.720 401 V HA -0.158 4.008 4.120 0.076 0.000 0.307 401 V C 0.873 177.216 176.094 0.415 0.000 1.071 401 V CA 0.384 62.847 62.300 0.271 0.000 1.199 401 V CB 0.261 32.170 31.823 0.144 0.000 0.900 401 V HN 0.707 nan 8.190 nan 0.000 0.494 402 D N 4.708 125.255 120.400 0.246 0.000 2.358 402 D HA 0.077 4.762 4.640 0.076 0.000 0.258 402 D C 0.682 176.945 176.300 -0.062 0.000 1.223 402 D CA -0.103 54.062 54.000 0.275 0.000 0.886 402 D CB 0.836 41.678 40.800 0.070 0.000 1.120 402 D HN 0.362 nan 8.370 nan 0.000 0.482 403 K N 2.469 122.524 120.400 -0.575 0.000 2.372 403 K HA 0.256 4.621 4.320 0.076 0.000 0.200 403 K C 1.153 177.283 176.600 -0.784 0.000 1.022 403 K CA 0.293 56.116 56.287 -0.774 0.000 1.125 403 K CB 0.589 32.483 32.500 -1.010 0.000 0.855 403 K HN 0.675 nan 8.250 nan 0.000 0.524 404 G N 0.732 109.215 108.800 -0.529 0.000 2.148 404 G HA2 -0.161 3.845 3.960 0.076 0.000 0.203 404 G HA3 -0.161 3.845 3.960 0.076 0.000 0.203 404 G C -0.107 174.699 174.900 -0.156 0.000 0.993 404 G CA -0.542 44.406 45.100 -0.254 0.000 0.661 404 G HN 0.125 nan 8.290 nan 0.000 0.518 405 W N 1.242 122.538 121.300 -0.006 0.000 2.123 405 W HA 0.326 5.036 4.660 0.083 0.000 0.351 405 W C 1.850 178.305 176.519 -0.106 0.000 1.292 405 W CA 0.288 57.570 57.345 -0.104 0.000 1.263 405 W CB 0.001 29.363 29.460 -0.165 0.000 1.165 405 W HN 0.447 nan 8.180 nan 0.000 0.590 406 S N 1.662 117.384 115.700 0.037 0.000 2.374 406 S HA -0.157 4.359 4.470 0.076 0.000 0.227 406 S C 1.404 176.025 174.600 0.035 0.000 1.037 406 S CA 1.239 59.432 58.200 -0.011 0.000 1.024 406 S CB -0.678 62.411 63.200 -0.185 0.000 0.861 406 S HN 1.266 nan 8.310 nan 0.000 0.456 407 A N 0.591 123.352 122.820 -0.098 0.000 2.687 407 A HA -0.065 4.300 4.320 0.076 0.000 0.299 407 A C 1.445 178.942 177.584 -0.144 0.000 1.497 407 A CA 1.105 53.017 52.037 -0.208 0.000 0.751 407 A CB -2.371 16.650 19.000 0.035 0.000 1.048 407 A HN 1.273 nan 8.150 nan 0.000 0.464 408 G N -0.529 108.161 108.800 -0.183 0.000 2.448 408 G HA2 0.135 4.140 3.960 0.076 0.000 0.219 408 G HA3 0.135 4.140 3.960 0.076 0.000 0.219 408 G C 0.660 175.570 174.900 0.017 0.000 1.127 408 G CA 1.230 46.306 45.100 -0.041 0.000 0.766 408 G HN 1.604 nan 8.290 nan 0.000 0.552 409 W N -0.408 120.843 121.300 -0.082 0.000 3.075 409 W HA 0.611 5.311 4.660 0.067 0.000 0.334 409 W C -1.206 175.137 176.519 -0.293 0.000 1.243 409 W CA -1.076 56.174 57.345 -0.158 0.000 1.170 409 W CB 0.606 30.007 29.460 -0.099 0.000 1.452 409 W HN 0.175 nan 8.180 nan 0.000 0.572 410 N N 0.025 118.666 118.700 -0.098 0.000 2.636 410 N HA 0.562 5.347 4.740 0.076 0.000 0.261 410 N C -2.634 172.672 175.510 -0.339 0.000 1.195 410 N CA -0.609 52.244 53.050 -0.329 0.000 0.902 410 N CB 2.229 40.358 38.487 -0.597 0.000 1.627 410 N HN 0.387 nan 8.380 nan 0.000 0.491 411 Y N 0.225 120.489 120.300 -0.059 0.000 2.477 411 Y HA 0.630 5.214 4.550 0.057 0.000 0.347 411 Y C -0.674 175.304 175.900 0.130 0.000 0.981 411 Y CA -0.976 57.157 58.100 0.055 0.000 1.033 411 Y CB 2.323 40.797 38.460 0.023 0.000 1.245 411 Y HN 0.404 nan 8.280 nan 0.000 0.455 412 V N 2.699 122.870 119.914 0.427 0.000 2.459 412 V HA 0.593 4.759 4.120 0.076 0.000 0.295 412 V C -0.600 175.797 176.094 0.506 0.000 1.029 412 V CA -0.727 61.884 62.300 0.518 0.000 0.874 412 V CB 1.206 33.364 31.823 0.560 0.000 0.985 412 V HN 0.921 nan 8.190 nan 0.000 0.438 413 c N 5.012 123.796 118.600 0.306 0.000 2.898 413 c HA 0.760 5.375 4.570 0.076 0.000 0.304 413 c C -0.579 173.358 174.090 -0.255 0.000 1.237 413 c CA -0.904 55.474 56.329 0.081 0.000 1.529 413 c CB 1.435 43.999 42.510 0.090 0.000 2.021 413 c HN 0.758 nan 8.230 nan 0.000 0.474 414 L N 3.011 123.905 121.223 -0.548 0.000 2.343 414 L HA 0.538 4.923 4.340 0.076 0.000 0.278 414 L C -0.077 176.699 176.870 -0.157 0.000 0.996 414 L CA 0.417 54.943 54.840 -0.523 0.000 0.831 414 L CB 0.550 41.997 42.059 -1.021 0.000 1.232 414 L HN 0.724 nan 8.230 nan 0.000 0.413 415 N N 3.746 122.429 118.700 -0.028 0.000 2.716 415 N HA -0.244 4.541 4.740 0.076 0.000 0.250 415 N C -0.309 175.230 175.510 0.048 0.000 1.033 415 N CA 1.328 54.400 53.050 0.036 0.000 0.727 415 N CB -1.004 37.529 38.487 0.078 0.000 0.950 415 N HN 0.870 nan 8.380 nan 0.000 0.541 416 D N -3.774 116.647 120.400 0.035 0.000 3.059 416 D HA -0.298 4.388 4.640 0.076 0.000 0.220 416 D C -0.188 176.157 176.300 0.076 0.000 1.169 416 D CA 0.863 54.885 54.000 0.036 0.000 0.902 416 D CB -1.551 39.260 40.800 0.019 0.000 1.116 416 D HN 0.677 nan 8.370 nan 0.000 0.417 417 Y N 1.333 121.627 120.300 -0.010 0.000 2.425 417 Y HA 0.376 4.743 4.550 -0.306 0.000 0.347 417 Y C -0.114 175.871 175.900 0.143 0.000 0.976 417 Y CA -0.479 57.654 58.100 0.054 0.000 1.190 417 Y CB 0.680 39.186 38.460 0.076 0.000 1.136 417 Y HN 0.040 nan 8.280 nan 0.000 0.517 418 c N 7.448 125.942 118.600 -0.176 0.000 2.382 418 c HA 0.755 5.370 4.570 0.076 0.000 0.327 418 c C -0.506 173.621 174.090 0.062 0.000 1.250 418 c CA -1.069 55.280 56.329 0.034 0.000 1.707 418 c CB 0.151 42.623 42.510 -0.064 0.000 2.272 418 c HN 0.836 nan 8.230 nan 0.000 0.506 419 L N 2.956 124.370 121.223 0.319 0.000 2.424 419 L HA 0.494 4.879 4.340 0.076 0.000 0.258 419 L C -2.655 174.351 176.870 0.226 0.000 0.995 419 L CA -1.923 53.061 54.840 0.239 0.000 0.821 419 L CB 2.198 44.309 42.059 0.087 0.000 1.383 419 L HN 0.295 nan 8.230 nan 0.000 0.410 420 P HA 0.078 nan 4.420 nan 0.000 0.267 420 P C -0.149 177.156 177.300 0.008 0.000 1.205 420 P CA -0.079 62.896 63.100 -0.209 0.000 0.765 420 P CB 0.605 32.190 31.700 -0.192 0.000 0.828 421 G N 2.376 111.230 108.800 0.091 0.000 2.442 421 G HA2 0.138 4.144 3.960 0.076 0.000 0.249 421 G HA3 0.138 4.144 3.960 0.076 0.000 0.249 421 G C -0.182 174.866 174.900 0.247 0.000 1.263 421 G CA -0.133 45.120 45.100 0.256 0.000 0.846 421 G HN 0.422 nan 8.290 nan 0.000 0.555 422 N N 0.438 119.251 118.700 0.189 0.000 2.426 422 N HA 0.155 4.940 4.740 0.076 0.000 0.275 422 N C -0.195 175.360 175.510 0.075 0.000 1.019 422 N CA -0.406 52.715 53.050 0.118 0.000 0.941 422 N CB 1.152 39.672 38.487 0.053 0.000 1.123 422 N HN 0.404 nan 8.380 nan 0.000 0.486 423 K N 2.251 122.640 120.400 -0.018 0.000 2.316 423 K HA 0.278 4.643 4.320 0.076 0.000 0.289 423 K C -1.128 175.374 176.600 -0.162 0.000 1.070 423 K CA -0.159 55.971 56.287 -0.262 0.000 0.928 423 K CB 0.244 32.482 32.500 -0.436 0.000 1.039 423 K HN 0.512 nan 8.250 nan 0.000 0.480 424 S N 4.241 119.844 115.700 -0.160 0.000 2.572 424 S HA 0.230 4.746 4.470 0.076 0.000 0.274 424 S C -0.996 173.529 174.600 -0.125 0.000 1.150 424 S CA -0.673 57.462 58.200 -0.109 0.000 0.944 424 S CB 0.667 63.825 63.200 -0.069 0.000 1.071 424 S HN 0.828 nan 8.310 nan 0.000 0.479 425 N N 2.650 121.285 118.700 -0.107 0.000 2.714 425 N HA -0.185 4.600 4.740 0.076 0.000 0.252 425 N C 0.867 176.304 175.510 -0.123 0.000 1.014 425 N CA 1.814 54.801 53.050 -0.106 0.000 0.735 425 N CB -1.469 36.955 38.487 -0.105 0.000 0.924 425 N HN 1.697 nan 8.380 nan 0.000 0.540 426 G N -2.658 106.064 108.800 -0.130 0.000 2.162 426 G HA2 -0.015 3.990 3.960 0.076 0.000 0.260 426 G HA3 -0.015 3.990 3.960 0.076 0.000 0.260 426 G C 0.136 174.960 174.900 -0.126 0.000 0.976 426 G CA 0.813 45.840 45.100 -0.123 0.000 0.655 426 G HN 1.328 nan 8.290 nan 0.000 0.533 427 A N -1.043 121.676 122.820 -0.169 0.000 2.556 427 A HA 0.837 5.202 4.320 0.076 0.000 0.294 427 A C -0.735 176.742 177.584 -0.178 0.000 1.091 427 A CA -0.832 51.151 52.037 -0.091 0.000 0.704 427 A CB 1.009 19.997 19.000 -0.020 0.000 1.300 427 A HN 0.675 nan 8.150 nan 0.000 0.406 428 F N 1.436 121.434 119.950 0.080 0.000 2.411 428 F HA 0.609 5.179 4.527 0.071 0.000 0.350 428 F C 1.203 177.083 175.800 0.133 0.000 1.114 428 F CA 0.336 58.395 58.000 0.097 0.000 1.135 428 F CB 1.293 40.359 39.000 0.110 0.000 1.120 428 F HN 0.636 nan 8.300 nan 0.000 0.495 429 R N 2.334 123.010 120.500 0.292 0.000 2.740 429 R HA 0.758 5.143 4.340 0.076 0.000 0.273 429 R C -1.532 174.895 176.300 0.211 0.000 0.998 429 R CA -1.338 54.920 56.100 0.264 0.000 0.900 429 R CB 2.515 32.915 30.300 0.167 0.000 1.223 429 R HN 0.344 nan 8.270 nan 0.000 0.466 430 K N 0.943 121.470 120.400 0.213 0.000 2.562 430 K HA 0.360 4.725 4.320 0.076 0.000 0.267 430 K C -1.355 175.210 176.600 -0.058 0.000 0.938 430 K CA -0.629 55.673 56.287 0.026 0.000 0.840 430 K CB 2.988 35.476 32.500 -0.021 0.000 1.390 430 K HN 0.767 nan 8.250 nan 0.000 0.428 431 T N 2.132 116.533 114.554 -0.255 0.000 2.902 431 T HA 0.718 5.114 4.350 0.076 0.000 0.283 431 T C -0.664 173.724 174.700 -0.520 0.000 1.009 431 T CA -0.286 61.687 62.100 -0.213 0.000 1.051 431 T CB 0.367 69.179 68.868 -0.093 0.000 0.999 431 T HN 0.249 nan 8.240 nan 0.000 0.474 432 F N 0.931 120.846 119.950 -0.059 0.000 2.613 432 F HA 0.417 5.165 4.527 0.368 0.000 0.314 432 F C 0.412 176.112 175.800 -0.167 0.000 1.075 432 F CA -1.388 56.555 58.000 -0.095 0.000 0.945 432 F CB 1.314 40.236 39.000 -0.129 0.000 1.310 432 F HN 0.321 nan 8.300 nan 0.000 0.467 433 N N 1.415 120.134 118.700 0.032 0.000 2.492 433 N HA 0.581 5.367 4.740 0.076 0.000 0.262 433 N C -0.533 174.917 175.510 -0.101 0.000 1.202 433 N CA 0.184 53.213 53.050 -0.035 0.000 0.926 433 N CB 1.261 39.727 38.487 -0.036 0.000 1.078 433 N HN 0.809 nan 8.380 nan 0.000 0.454 434 A N 0.934 123.701 122.820 -0.088 0.000 2.581 434 A HA 0.627 4.992 4.320 0.076 0.000 0.290 434 A C -1.434 176.283 177.584 0.222 0.000 1.119 434 A CA -0.621 51.351 52.037 -0.108 0.000 0.670 434 A CB 1.091 19.674 19.000 -0.695 0.000 1.280 434 A HN 0.284 nan 8.150 nan 0.000 0.425 435 V N 1.381 121.556 119.914 0.434 0.000 2.444 435 V HA 0.353 4.519 4.120 0.076 0.000 0.294 435 V C -0.054 176.317 176.094 0.461 0.000 1.022 435 V CA -0.435 62.091 62.300 0.378 0.000 0.850 435 V CB 1.425 33.392 31.823 0.240 0.000 0.992 435 V HN 0.777 nan 8.190 nan 0.000 0.426 436 L N 4.471 125.813 121.223 0.198 0.000 2.540 436 L HA 0.289 4.675 4.340 0.076 0.000 0.276 436 L C 1.473 178.345 176.870 0.003 0.000 1.212 436 L CA 1.683 56.440 54.840 -0.138 0.000 0.893 436 L CB 0.380 42.319 42.059 -0.201 0.000 1.138 436 L HN 1.064 nan 8.230 nan 0.000 0.491 437 G N 1.803 110.603 108.800 -0.001 0.000 2.195 437 G HA2 -0.199 3.806 3.960 0.076 0.000 0.246 437 G HA3 -0.199 3.806 3.960 0.076 0.000 0.246 437 G C 0.299 175.221 174.900 0.036 0.000 0.984 437 G CA -0.427 44.684 45.100 0.018 0.000 0.633 437 G HN 0.516 nan 8.290 nan 0.000 0.525 438 Q N 1.121 120.977 119.800 0.093 0.000 2.312 438 Q HA 0.450 4.835 4.340 0.076 0.000 0.236 438 Q C -0.413 175.479 176.000 -0.180 0.000 0.965 438 Q CA -0.102 55.655 55.803 -0.077 0.000 0.894 438 Q CB 0.836 29.478 28.738 -0.160 0.000 1.225 438 Q HN 0.452 nan 8.270 nan 0.000 0.478 439 D N 0.907 121.087 120.400 -0.367 0.000 2.175 439 D HA 0.418 5.103 4.640 0.076 0.000 0.248 439 D C -0.632 175.285 176.300 -0.637 0.000 1.047 439 D CA 0.020 53.830 54.000 -0.316 0.000 0.883 439 D CB 0.754 41.444 40.800 -0.184 0.000 1.180 439 D HN 0.283 nan 8.370 nan 0.000 0.438 440 Y N -0.190 120.045 120.300 -0.109 0.000 2.553 440 Y HA 0.240 4.849 4.550 0.098 0.000 0.347 440 Y C 0.357 176.177 175.900 -0.132 0.000 1.019 440 Y CA -1.091 56.927 58.100 -0.137 0.000 1.032 440 Y CB 2.198 40.530 38.460 -0.213 0.000 1.284 440 Y HN 0.043 nan 8.280 nan 0.000 0.466 441 K N 3.679 124.105 120.400 0.045 0.000 2.248 441 K HA 0.496 4.862 4.320 0.076 0.000 0.281 441 K C -1.425 175.169 176.600 -0.010 0.000 1.054 441 K CA -0.253 56.037 56.287 0.005 0.000 0.903 441 K CB 0.373 32.879 32.500 0.011 0.000 1.077 441 K HN 0.684 nan 8.250 nan 0.000 0.474 442 L N 3.578 124.771 121.223 -0.050 0.000 2.312 442 L HA 0.368 4.753 4.340 0.076 0.000 0.281 442 L C -0.067 176.937 176.870 0.223 0.000 1.070 442 L CA -0.621 54.210 54.840 -0.015 0.000 0.805 442 L CB 1.662 43.585 42.059 -0.228 0.000 1.174 442 L HN 0.668 nan 8.230 nan 0.000 0.434 443 T N 2.175 116.926 114.554 0.328 0.000 2.893 443 T HA 0.509 4.904 4.350 0.076 0.000 0.293 443 T C -1.166 173.796 174.700 0.437 0.000 1.027 443 T CA -0.394 61.943 62.100 0.394 0.000 0.988 443 T CB 1.877 70.854 68.868 0.181 0.000 1.043 443 T HN 0.256 nan 8.240 nan 0.000 0.461 444 F N 3.092 123.076 119.950 0.057 0.000 2.493 444 F HA 0.611 5.173 4.527 0.060 0.000 0.329 444 F C -0.683 174.989 175.800 -0.213 0.000 1.126 444 F CA -1.065 56.839 58.000 -0.160 0.000 0.937 444 F CB 1.130 39.846 39.000 -0.473 0.000 1.146 444 F HN 0.340 nan 8.300 nan 0.000 0.442 445 K N 5.516 125.473 120.400 -0.738 0.000 2.345 445 K HA 0.762 5.128 4.320 0.076 0.000 0.255 445 K C -1.692 174.317 176.600 -0.985 0.000 0.934 445 K CA -1.121 54.842 56.287 -0.539 0.000 0.801 445 K CB 2.879 35.376 32.500 -0.006 0.000 1.137 445 K HN 0.451 nan 8.250 nan 0.000 0.424 446 V N 1.697 120.954 119.914 -1.094 0.000 2.932 446 V HA 0.167 4.333 4.120 0.076 0.000 0.307 446 V C -1.049 174.163 176.094 -1.470 0.000 1.147 446 V CA -0.729 60.682 62.300 -1.481 0.000 0.951 446 V CB 2.008 32.712 31.823 -1.865 0.000 1.031 446 V HN 0.864 nan 8.190 nan 0.000 0.426 447 E N 3.612 122.645 120.200 -1.944 0.000 2.392 447 E HA 0.242 4.638 4.350 0.076 0.000 0.264 447 E C -1.234 174.972 176.600 -0.655 0.000 1.024 447 E CA 0.238 55.843 56.400 -1.325 0.000 0.903 447 E CB 1.083 29.888 29.700 -1.492 0.000 0.963 447 E HN 0.756 nan 8.360 nan 0.000 0.432 448 D N 1.448 121.626 120.400 -0.371 0.000 2.610 448 D HA 0.291 4.976 4.640 0.076 0.000 0.271 448 D C -0.783 175.403 176.300 -0.191 0.000 1.174 448 D CA -0.370 53.510 54.000 -0.200 0.000 0.949 448 D CB 0.947 41.727 40.800 -0.034 0.000 1.430 448 D HN 0.536 nan 8.370 nan 0.000 0.467 449 R N 0.803 121.140 120.500 -0.270 0.000 3.516 449 R HA -0.247 4.139 4.340 0.076 0.000 0.271 449 R C -0.278 175.898 176.300 -0.207 0.000 1.098 449 R CA 0.849 56.760 56.100 -0.314 0.000 0.732 449 R CB -2.393 27.836 30.300 -0.118 0.000 1.152 449 R HN 0.658 nan 8.270 nan 0.000 0.455 450 Y N -2.549 117.742 120.300 -0.015 0.000 4.177 450 Y HA -0.318 4.277 4.550 0.076 0.000 0.227 450 Y C 1.460 177.362 175.900 0.004 0.000 1.154 450 Y CA 0.993 59.089 58.100 -0.008 0.000 1.887 450 Y CB -1.892 36.572 38.460 0.006 0.000 1.594 450 Y HN 0.691 nan 8.280 nan 0.000 0.668 451 G N -1.177 107.672 108.800 0.082 0.000 2.179 451 G HA2 -0.267 3.738 3.960 0.076 0.000 0.220 451 G HA3 -0.267 3.738 3.960 0.076 0.000 0.220 451 G C 0.594 175.544 174.900 0.083 0.000 0.990 451 G CA 0.249 45.411 45.100 0.102 0.000 0.646 451 G HN 0.400 nan 8.290 nan 0.000 0.517 452 Q N 0.344 120.179 119.800 0.058 0.000 2.403 452 Q HA 0.386 4.771 4.340 0.076 0.000 0.203 452 Q C 1.148 177.158 176.000 0.017 0.000 0.932 452 Q CA 1.030 56.858 55.803 0.042 0.000 0.945 452 Q CB 1.067 29.832 28.738 0.044 0.000 1.045 452 Q HN 0.986 nan 8.270 nan 0.000 0.511 453 G N 0.606 109.404 108.800 -0.003 0.000 2.606 453 G HA2 0.510 4.515 3.960 0.076 0.000 0.300 453 G HA3 0.510 4.515 3.960 0.076 0.000 0.300 453 G C -1.695 173.174 174.900 -0.052 0.000 1.360 453 G CA -0.632 44.457 45.100 -0.018 0.000 0.783 453 G HN 0.095 nan 8.290 nan 0.000 0.484 454 Q N -1.487 118.274 119.800 -0.066 0.000 2.633 454 Q HA 0.665 5.050 4.340 0.076 0.000 0.289 454 Q C -1.819 174.091 176.000 -0.150 0.000 0.940 454 Q CA -0.996 54.722 55.803 -0.142 0.000 0.785 454 Q CB 1.705 30.450 28.738 0.012 0.000 1.467 454 Q HN 0.475 nan 8.270 nan 0.000 0.401 455 Q N 0.928 120.562 119.800 -0.276 0.000 2.331 455 Q HA 0.629 5.014 4.340 0.076 0.000 0.272 455 Q C -1.235 174.599 176.000 -0.277 0.000 1.062 455 Q CA -0.633 55.031 55.803 -0.232 0.000 0.806 455 Q CB 2.828 31.420 28.738 -0.244 0.000 1.312 455 Q HN 0.584 nan 8.270 nan 0.000 0.431 456 I N 3.267 123.748 120.570 -0.148 0.000 2.447 456 I HA 0.387 4.603 4.170 0.076 0.000 0.287 456 I C -1.241 174.849 176.117 -0.045 0.000 1.023 456 I CA -0.774 60.454 61.300 -0.119 0.000 1.083 456 I CB 1.374 39.341 38.000 -0.054 0.000 1.245 456 I HN 0.330 nan 8.210 nan 0.000 0.434 457 L N 6.107 127.313 121.223 -0.028 0.000 2.362 457 L HA 0.550 4.935 4.340 0.076 0.000 0.275 457 L C -0.796 176.264 176.870 0.317 0.000 0.998 457 L CA -0.390 54.512 54.840 0.104 0.000 0.820 457 L CB 1.633 43.678 42.059 -0.022 0.000 1.270 457 L HN 0.413 nan 8.230 nan 0.000 0.415 458 D N 2.769 123.387 120.400 0.364 0.000 2.481 458 D HA 0.665 5.351 4.640 0.076 0.000 0.244 458 D C -0.674 175.795 176.300 0.282 0.000 1.057 458 D CA -0.519 53.682 54.000 0.336 0.000 0.848 458 D CB 2.654 43.553 40.800 0.164 0.000 1.388 458 D HN 0.519 nan 8.370 nan 0.000 0.475 459 R N 0.115 120.657 120.500 0.070 0.000 2.643 459 R HA 0.482 4.867 4.340 0.076 0.000 0.269 459 R C -1.413 174.815 176.300 -0.120 0.000 1.037 459 R CA -0.888 55.163 56.100 -0.080 0.000 0.894 459 R CB 1.107 31.252 30.300 -0.258 0.000 1.238 459 R HN 0.011 nan 8.270 nan 0.000 0.459 460 N N 2.041 120.703 118.700 -0.065 0.000 2.479 460 N HA 0.436 5.221 4.740 0.076 0.000 0.285 460 N C -0.502 174.979 175.510 -0.049 0.000 1.075 460 N CA -0.468 52.551 53.050 -0.052 0.000 0.967 460 N CB 1.435 39.904 38.487 -0.029 0.000 1.137 460 N HN 0.599 nan 8.380 nan 0.000 0.472 461 I N -2.468 118.075 120.570 -0.044 0.000 3.042 461 I HA 0.593 4.808 4.170 0.076 0.000 0.310 461 I C -0.269 175.841 176.117 -0.013 0.000 1.117 461 I CA -0.617 60.675 61.300 -0.013 0.000 1.003 461 I CB 1.809 39.796 38.000 -0.021 0.000 1.228 461 I HN 0.119 nan 8.210 nan 0.000 0.443 462 T N 3.646 118.217 114.554 0.028 0.000 2.771 462 T HA 0.405 4.801 4.350 0.076 0.000 0.281 462 T C -0.697 174.037 174.700 0.057 0.000 0.982 462 T CA 0.033 62.161 62.100 0.048 0.000 0.978 462 T CB 0.432 69.332 68.868 0.052 0.000 0.930 462 T HN 0.465 nan 8.240 nan 0.000 0.447 463 F N 5.426 125.317 119.950 -0.098 0.000 2.494 463 F HA 0.381 4.980 4.527 0.120 0.000 0.369 463 F C 0.812 176.656 175.800 0.074 0.000 1.098 463 F CA -0.868 57.016 58.000 -0.194 0.000 1.154 463 F CB -0.542 38.441 39.000 -0.029 0.000 1.103 463 F HN 0.616 nan 8.300 nan 0.000 0.549 464 T N 0.712 115.415 114.554 0.249 0.000 2.883 464 T HA 0.340 4.735 4.350 0.076 0.000 0.284 464 T C 0.921 175.658 174.700 0.062 0.000 1.041 464 T CA -0.002 62.142 62.100 0.073 0.000 1.007 464 T CB 1.228 70.213 68.868 0.195 0.000 1.220 464 T HN 0.495 nan 8.240 nan 0.000 0.552 465 T N -1.364 113.084 114.554 -0.177 0.000 3.284 465 T HA 0.077 4.473 4.350 0.076 0.000 0.252 465 T C 0.807 175.417 174.700 -0.150 0.000 1.144 465 T CA -0.270 61.521 62.100 -0.515 0.000 1.021 465 T CB -0.858 67.592 68.868 -0.696 0.000 0.984 465 T HN 0.844 nan 8.240 nan 0.000 0.545 466 Q N 0.964 120.794 119.800 0.049 0.000 2.330 466 Q HA 0.361 4.747 4.340 0.076 0.000 0.279 466 Q C -1.070 174.968 176.000 0.064 0.000 1.024 466 Q CA -0.448 55.352 55.803 -0.004 0.000 0.900 466 Q CB 0.701 29.376 28.738 -0.105 0.000 1.221 466 Q HN 0.189 nan 8.270 nan 0.000 0.396 467 V N 3.983 123.925 119.914 0.047 0.000 2.407 467 V HA 0.267 4.432 4.120 0.076 0.000 0.291 467 V C -0.115 175.995 176.094 0.026 0.000 1.018 467 V CA -0.832 61.517 62.300 0.081 0.000 0.842 467 V CB 1.137 33.024 31.823 0.107 0.000 0.996 467 V HN 1.020 nan 8.190 nan 0.000 0.426 468 c N 0.000 118.615 118.600 0.025 0.000 2.653 468 c HA 0.000 4.615 4.570 0.076 0.000 0.325 468 c CA 0.000 56.335 56.329 0.011 0.000 1.963 468 c CB 0.000 42.552 42.510 0.071 0.000 2.134 468 c HN 0.000 nan 8.230 nan 0.000 0.568