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 3ndy_1_F DATA FIRST_RESID 381 DATA SEQUENCE SAVEVTYAIT NSWGSGASVN VTIKNNGTTP INGWTLKWTM PINQTITNMW DATA SEQUENCE SASFVASGTT LSVTNAGYNG TIAANGGTQS FGFNINYSGV LSKPTGFTVN DATA SEQUENCE GTECTVK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 381 S C 0.000 174.605 174.600 0.008 0.000 1.055 381 S CA 0.000 58.208 58.200 0.014 0.000 1.107 381 S CB 0.000 63.213 63.200 0.022 0.000 0.593 382 A N 2.582 125.407 122.820 0.008 0.000 2.251 382 A HA 0.524 4.845 4.320 0.002 0.000 0.209 382 A C 0.204 177.786 177.584 -0.003 0.000 1.187 382 A CA 0.405 52.443 52.037 0.003 0.000 0.823 382 A CB -0.062 18.941 19.000 0.005 0.000 0.846 382 A HN 0.845 nan 8.150 nan 0.000 0.486 383 V N 0.985 120.899 119.914 -0.000 0.000 2.417 383 V HA 0.331 4.452 4.120 0.002 0.000 0.291 383 V C -0.540 175.540 176.094 -0.024 0.000 1.024 383 V CA -0.693 61.598 62.300 -0.014 0.000 0.861 383 V CB 1.396 33.218 31.823 -0.002 0.000 0.985 383 V HN 0.441 nan 8.190 nan 0.000 0.436 384 E N 3.049 123.217 120.200 -0.054 0.000 2.171 384 E HA 0.629 4.980 4.350 0.002 0.000 0.271 384 E C -1.361 175.158 176.600 -0.135 0.000 0.916 384 E CA -0.656 55.702 56.400 -0.070 0.000 0.774 384 E CB 2.686 32.348 29.700 -0.064 0.000 1.128 384 E HN 0.442 nan 8.360 nan 0.000 0.403 385 V N 2.656 122.465 119.914 -0.175 0.000 2.459 385 V HA 0.320 4.441 4.120 0.002 0.000 0.295 385 V C -0.242 175.671 176.094 -0.301 0.000 1.029 385 V CA -0.527 61.560 62.300 -0.353 0.000 0.874 385 V CB 1.942 33.339 31.823 -0.710 0.000 0.985 385 V HN 0.700 nan 8.190 nan 0.000 0.438 386 T N 4.953 119.325 114.554 -0.303 0.000 2.772 386 T HA 0.418 4.769 4.350 0.002 0.000 0.288 386 T C -1.096 173.452 174.700 -0.252 0.000 0.994 386 T CA -0.181 61.790 62.100 -0.215 0.000 0.951 386 T CB 0.438 69.204 68.868 -0.171 0.000 0.933 386 T HN 0.523 nan 8.240 nan 0.000 0.447 387 Y N 3.138 123.249 120.300 -0.315 0.000 2.356 387 Y HA 0.628 5.179 4.550 0.002 0.000 0.334 387 Y C -0.424 175.339 175.900 -0.228 0.000 0.958 387 Y CA -0.809 57.100 58.100 -0.318 0.000 1.196 387 Y CB 0.546 38.872 38.460 -0.223 0.000 1.137 387 Y HN 0.788 nan 8.280 nan 0.000 0.485 388 A N 6.218 128.850 122.820 -0.315 0.000 2.454 388 A HA 0.738 5.059 4.320 0.002 0.000 0.302 388 A C -1.713 175.704 177.584 -0.278 0.000 1.079 388 A CA -0.789 51.124 52.037 -0.206 0.000 0.731 388 A CB 1.097 19.991 19.000 -0.176 0.000 1.299 388 A HN 0.537 nan 8.150 nan 0.000 0.413 389 I N 2.456 122.924 120.570 -0.169 0.000 2.297 389 I HA 0.205 4.376 4.170 0.002 0.000 0.291 389 I C 1.162 177.210 176.117 -0.115 0.000 1.033 389 I CA 0.092 61.291 61.300 -0.169 0.000 1.253 389 I CB 0.121 38.046 38.000 -0.126 0.000 1.396 389 I HN 0.735 nan 8.210 nan 0.000 0.476 390 T N 4.836 119.325 114.554 -0.108 0.000 2.812 390 T HA -0.053 4.298 4.350 0.002 0.000 0.264 390 T C 0.829 175.544 174.700 0.026 0.000 1.042 390 T CA 1.241 63.323 62.100 -0.031 0.000 1.140 390 T CB -0.142 68.731 68.868 0.007 0.000 0.870 390 T HN 0.585 nan 8.240 nan 0.000 0.445 391 N N -0.126 118.605 118.700 0.051 0.000 2.745 391 N HA 0.364 5.105 4.740 0.002 0.000 0.256 391 N C -1.926 173.632 175.510 0.080 0.000 1.268 391 N CA -0.450 52.684 53.050 0.140 0.000 0.887 391 N CB 1.696 40.350 38.487 0.279 0.000 1.575 391 N HN 0.190 nan 8.380 nan 0.000 0.496 392 S N 0.251 116.014 115.700 0.104 0.000 2.588 392 S HA 0.749 5.220 4.470 0.002 0.000 0.275 392 S C -1.433 173.277 174.600 0.183 0.000 1.130 392 S CA -0.871 57.269 58.200 -0.100 0.000 0.855 392 S CB 1.093 64.229 63.200 -0.106 0.000 1.116 392 S HN 0.751 nan 8.310 nan 0.000 0.472 393 W N -0.073 121.315 121.300 0.147 0.000 1.190 393 W HA 0.697 5.358 4.660 0.002 0.000 0.276 393 W C 0.791 177.339 176.519 0.049 0.000 0.867 393 W CA -0.596 56.800 57.345 0.084 0.000 2.129 393 W CB -0.187 29.309 29.460 0.060 0.000 1.207 393 W HN 1.461 nan 8.180 nan 0.000 0.477 394 G N 1.512 110.324 108.800 0.020 0.000 2.990 394 G HA2 -0.459 3.502 3.960 0.002 0.000 0.225 394 G HA3 -0.459 3.502 3.960 0.002 0.000 0.225 394 G C 1.337 175.951 174.900 -0.477 0.000 1.304 394 G CA 1.509 46.558 45.100 -0.085 0.000 0.816 394 G HN 0.903 nan 8.290 nan 0.000 0.528 395 S N 0.328 115.803 115.700 -0.374 0.000 2.523 395 S HA 0.619 5.090 4.470 0.002 0.000 0.217 395 S C 0.895 175.226 174.600 -0.448 0.000 0.996 395 S CA 0.985 58.907 58.200 -0.464 0.000 0.921 395 S CB 1.191 64.335 63.200 -0.093 0.000 0.829 395 S HN 2.078 nan 8.310 nan 0.000 0.495 396 G N -0.204 108.235 108.800 -0.601 0.000 2.692 396 G HA2 0.753 4.714 3.960 0.002 0.000 0.291 396 G HA3 0.753 4.714 3.960 0.002 0.000 0.291 396 G C -1.492 172.627 174.900 -1.302 0.000 1.423 396 G CA -0.315 44.444 45.100 -0.567 0.000 0.843 396 G HN 0.783 nan 8.290 nan 0.000 0.486 397 A N -0.549 121.741 122.820 -0.883 0.000 2.609 397 A HA 0.872 5.193 4.320 0.002 0.000 0.291 397 A C -0.761 176.616 177.584 -0.345 0.000 1.096 397 A CA -0.302 51.207 52.037 -0.880 0.000 0.684 397 A CB 1.570 20.290 19.000 -0.468 0.000 1.282 397 A HN 1.568 nan 8.150 nan 0.000 0.412 398 S N -0.152 115.465 115.700 -0.139 0.000 2.449 398 S HA 0.654 5.125 4.470 0.002 0.000 0.310 398 S C -0.991 173.491 174.600 -0.198 0.000 1.096 398 S CA -0.368 57.861 58.200 0.048 0.000 1.095 398 S CB 0.759 64.138 63.200 0.299 0.000 1.007 398 S HN 0.977 nan 8.310 nan 0.000 0.474 399 V N 5.893 125.518 119.914 -0.482 0.000 2.555 399 V HA 0.530 4.651 4.120 0.002 0.000 0.302 399 V C -0.008 175.608 176.094 -0.796 0.000 1.038 399 V CA -1.006 60.797 62.300 -0.829 0.000 0.887 399 V CB 1.887 32.813 31.823 -1.495 0.000 0.991 399 V HN 0.873 nan 8.190 nan 0.000 0.434 400 N N 2.783 121.100 118.700 -0.638 0.000 2.372 400 N HA 0.576 5.317 4.740 0.002 0.000 0.285 400 N C -1.600 173.499 175.510 -0.685 0.000 1.008 400 N CA -0.220 52.510 53.050 -0.533 0.000 0.880 400 N CB 2.220 40.547 38.487 -0.267 0.000 1.239 400 N HN 0.414 nan 8.380 nan 0.000 0.484 401 V N 2.534 121.959 119.914 -0.815 0.000 2.448 401 V HA 0.386 4.507 4.120 0.002 0.000 0.295 401 V C -0.075 175.659 176.094 -0.601 0.000 1.025 401 V CA -0.489 61.309 62.300 -0.837 0.000 0.859 401 V CB 1.652 32.748 31.823 -1.212 0.000 0.988 401 V HN 0.608 nan 8.190 nan 0.000 0.431 402 T N 6.400 120.699 114.554 -0.425 0.000 2.770 402 T HA 0.648 4.999 4.350 0.002 0.000 0.283 402 T C -0.275 174.240 174.700 -0.308 0.000 0.988 402 T CA -0.134 61.786 62.100 -0.299 0.000 0.957 402 T CB 0.855 69.597 68.868 -0.210 0.000 0.930 402 T HN 0.393 nan 8.240 nan 0.000 0.443 403 I N 3.230 123.617 120.570 -0.305 0.000 2.336 403 I HA 0.465 4.636 4.170 0.002 0.000 0.292 403 I C 0.239 176.225 176.117 -0.218 0.000 0.991 403 I CA -0.713 60.405 61.300 -0.302 0.000 1.227 403 I CB 1.276 39.026 38.000 -0.417 0.000 1.366 403 I HN 0.266 nan 8.210 nan 0.000 0.466 404 K N 5.167 125.470 120.400 -0.162 0.000 2.376 404 K HA 0.319 4.640 4.320 0.002 0.000 0.257 404 K C -1.026 175.528 176.600 -0.077 0.000 0.939 404 K CA -0.668 55.554 56.287 -0.107 0.000 0.809 404 K CB 1.358 33.805 32.500 -0.089 0.000 1.121 404 K HN 0.498 nan 8.250 nan 0.000 0.425 405 N N 3.809 122.476 118.700 -0.056 0.000 2.500 405 N HA 0.145 4.886 4.740 0.002 0.000 0.236 405 N C -0.547 174.952 175.510 -0.018 0.000 1.022 405 N CA -0.240 52.793 53.050 -0.030 0.000 0.935 405 N CB 0.591 39.069 38.487 -0.015 0.000 1.147 405 N HN 0.538 nan 8.380 nan 0.000 0.512 406 N N 1.398 120.089 118.700 -0.015 0.000 2.270 406 N HA 0.107 4.848 4.740 0.002 0.000 0.198 406 N C 0.699 176.207 175.510 -0.002 0.000 1.117 406 N CA -0.034 53.010 53.050 -0.010 0.000 0.845 406 N CB 0.570 39.049 38.487 -0.013 0.000 0.980 406 N HN 0.555 nan 8.380 nan 0.000 0.486 407 G N -0.440 108.362 108.800 0.002 0.000 2.535 407 G HA2 0.083 4.044 3.960 0.002 0.000 0.282 407 G HA3 0.083 4.044 3.960 0.002 0.000 0.282 407 G C 0.765 175.670 174.900 0.009 0.000 1.350 407 G CA -0.067 45.037 45.100 0.007 0.000 1.039 407 G HN 0.045 nan 8.290 nan 0.000 0.509 408 T N -1.255 113.306 114.554 0.012 0.000 3.037 408 T HA 0.179 4.530 4.350 0.002 0.000 0.252 408 T C 0.812 175.521 174.700 0.016 0.000 1.073 408 T CA 0.762 62.869 62.100 0.012 0.000 1.091 408 T CB -0.208 68.666 68.868 0.011 0.000 0.935 408 T HN 0.383 nan 8.240 nan 0.000 0.488 409 T N 4.182 118.748 114.554 0.019 0.000 2.767 409 T HA 0.510 4.861 4.350 0.002 0.000 0.284 409 T C -2.709 172.009 174.700 0.030 0.000 0.973 409 T CA -1.222 60.892 62.100 0.024 0.000 0.996 409 T CB 1.604 70.487 68.868 0.025 0.000 0.927 409 T HN 0.080 nan 8.240 nan 0.000 0.456 410 P HA 0.222 nan 4.420 nan 0.000 0.269 410 P C -0.496 176.837 177.300 0.056 0.000 1.209 410 P CA -0.304 62.822 63.100 0.044 0.000 0.776 410 P CB 0.413 32.140 31.700 0.044 0.000 0.876 411 I N 3.151 123.766 120.570 0.074 0.000 2.287 411 I HA 0.133 4.305 4.170 0.002 0.000 0.290 411 I C 0.393 176.584 176.117 0.124 0.000 1.069 411 I CA -0.222 61.139 61.300 0.101 0.000 1.237 411 I CB 0.098 38.172 38.000 0.122 0.000 1.418 411 I HN 0.144 nan 8.210 nan 0.000 0.481 412 N N 6.522 125.275 118.700 0.089 0.000 2.719 412 N HA 0.271 5.012 4.740 0.002 0.000 0.243 412 N C 0.450 175.989 175.510 0.049 0.000 1.104 412 N CA 0.082 53.174 53.050 0.069 0.000 0.981 412 N CB 1.237 39.751 38.487 0.044 0.000 1.290 412 N HN 0.911 nan 8.380 nan 0.000 0.513 413 G N 2.261 111.091 108.800 0.050 0.000 3.030 413 G HA2 -0.141 3.820 3.960 0.002 0.000 0.233 413 G HA3 -0.141 3.820 3.960 0.002 0.000 0.233 413 G C -0.201 174.686 174.900 -0.021 0.000 1.091 413 G CA -0.827 44.244 45.100 -0.048 0.000 1.113 413 G HN 0.531 nan 8.290 nan 0.000 0.556 414 W N 1.539 122.830 121.300 -0.014 0.000 2.170 414 W HA 0.687 5.348 4.660 0.001 0.000 0.336 414 W C 0.063 176.571 176.519 -0.018 0.000 1.283 414 W CA 0.207 57.550 57.345 -0.003 0.000 1.224 414 W CB 0.609 30.078 29.460 0.014 0.000 1.132 414 W HN 0.840 nan 8.180 nan 0.000 0.571 415 T N 1.622 116.383 114.554 0.344 0.000 2.912 415 T HA 0.600 4.951 4.350 0.002 0.000 0.299 415 T C -1.452 173.500 174.700 0.420 0.000 1.052 415 T CA -0.928 61.321 62.100 0.248 0.000 0.996 415 T CB 2.115 71.027 68.868 0.073 0.000 1.070 415 T HN 0.509 nan 8.240 nan 0.000 0.465 416 L N 1.646 123.147 121.223 0.462 0.000 2.381 416 L HA 0.759 5.100 4.340 0.002 0.000 0.274 416 L C -0.646 176.506 176.870 0.470 0.000 0.988 416 L CA -0.503 54.634 54.840 0.495 0.000 0.824 416 L CB 1.734 44.151 42.059 0.596 0.000 1.263 416 L HN 0.913 nan 8.230 nan 0.000 0.410 417 K N 4.367 125.034 120.400 0.445 0.000 2.318 417 K HA 0.721 5.042 4.320 0.002 0.000 0.249 417 K C -1.897 174.989 176.600 0.477 0.000 0.942 417 K CA -0.539 55.927 56.287 0.299 0.000 0.808 417 K CB 1.899 34.482 32.500 0.139 0.000 1.189 417 K HN 0.737 nan 8.250 nan 0.000 0.428 418 W N -0.256 121.089 121.300 0.076 0.000 2.926 418 W HA 0.334 4.995 4.660 0.002 0.000 0.361 418 W C -1.911 174.558 176.519 -0.083 0.000 1.195 418 W CA -0.702 56.607 57.345 -0.060 0.000 1.177 418 W CB 0.477 29.828 29.460 -0.182 0.000 1.453 418 W HN 0.289 nan 8.180 nan 0.000 0.571 419 T N 3.519 118.133 114.554 0.101 0.000 2.743 419 T HA 0.417 4.769 4.350 0.002 0.000 0.292 419 T C 0.156 174.935 174.700 0.131 0.000 0.972 419 T CA -0.475 61.626 62.100 0.003 0.000 0.967 419 T CB 0.371 69.229 68.868 -0.017 0.000 0.926 419 T HN 0.336 nan 8.240 nan 0.000 0.459 420 M N 4.756 124.375 119.600 0.032 0.000 2.238 420 M HA 0.230 4.711 4.480 0.002 0.000 0.347 420 M C -1.999 174.337 176.300 0.060 0.000 1.173 420 M CA -1.765 53.618 55.300 0.137 0.000 1.147 420 M CB 0.170 32.809 32.600 0.065 0.000 1.547 420 M HN 0.249 nan 8.290 nan 0.000 0.455 421 P HA 0.035 nan 4.420 nan 0.000 0.268 421 P C -0.570 176.747 177.300 0.028 0.000 1.208 421 P CA -0.189 62.918 63.100 0.012 0.000 0.777 421 P CB 0.115 31.811 31.700 -0.006 0.000 0.875 422 I N -1.867 118.715 120.570 0.019 0.000 2.993 422 I HA 0.097 4.268 4.170 0.002 0.000 0.286 422 I C 0.378 176.524 176.117 0.049 0.000 1.215 422 I CA -0.258 61.058 61.300 0.027 0.000 1.393 422 I CB -0.173 37.838 38.000 0.018 0.000 1.371 422 I HN 0.334 nan 8.210 nan 0.000 0.602 423 N N 1.832 120.563 118.700 0.053 0.000 2.776 423 N HA -0.192 4.549 4.740 0.002 0.000 0.250 423 N C -0.884 174.694 175.510 0.113 0.000 1.112 423 N CA 0.901 53.994 53.050 0.072 0.000 0.733 423 N CB -1.161 37.370 38.487 0.073 0.000 1.097 423 N HN 0.794 nan 8.380 nan 0.000 0.558 424 Q N -0.303 119.560 119.800 0.104 0.000 2.356 424 Q HA 0.575 4.916 4.340 0.002 0.000 0.270 424 Q C -0.658 175.402 176.000 0.101 0.000 1.058 424 Q CA -0.447 55.438 55.803 0.137 0.000 0.802 424 Q CB 2.209 31.030 28.738 0.139 0.000 1.303 424 Q HN 0.010 nan 8.270 nan 0.000 0.444 425 T N 2.083 116.706 114.554 0.116 0.000 2.886 425 T HA 0.489 4.840 4.350 0.002 0.000 0.292 425 T C -0.110 174.643 174.700 0.089 0.000 1.012 425 T CA -0.570 61.580 62.100 0.083 0.000 0.982 425 T CB 0.873 69.795 68.868 0.091 0.000 1.018 425 T HN 0.384 nan 8.240 nan 0.000 0.451 426 I N 3.403 123.970 120.570 -0.006 0.000 2.396 426 I HA 0.140 4.311 4.170 0.002 0.000 0.289 426 I C 1.888 178.057 176.117 0.086 0.000 1.056 426 I CA -0.249 61.016 61.300 -0.059 0.000 1.365 426 I CB 1.321 38.976 38.000 -0.575 0.000 1.407 426 I HN 0.863 nan 8.210 nan 0.000 0.509 427 T N 2.279 116.943 114.554 0.184 0.000 2.925 427 T HA 0.062 4.413 4.350 0.002 0.000 0.245 427 T C 0.586 175.457 174.700 0.284 0.000 1.025 427 T CA 0.161 62.400 62.100 0.232 0.000 1.149 427 T CB 0.072 69.090 68.868 0.250 0.000 0.866 427 T HN 0.700 nan 8.240 nan 0.000 0.437 428 N N 0.259 119.152 118.700 0.322 0.000 2.708 428 N HA 0.455 5.196 4.740 0.002 0.000 0.257 428 N C -1.648 174.086 175.510 0.375 0.000 1.373 428 N CA -0.929 52.350 53.050 0.382 0.000 0.843 428 N CB 2.199 40.915 38.487 0.382 0.000 1.503 428 N HN 0.453 nan 8.380 nan 0.000 0.504 429 M N 0.471 120.306 119.600 0.391 0.000 2.501 429 M HA 0.646 5.127 4.480 0.002 0.000 0.293 429 M C -2.151 174.365 176.300 0.361 0.000 1.192 429 M CA -0.610 54.817 55.300 0.211 0.000 0.886 429 M CB 2.400 35.161 32.600 0.269 0.000 1.710 429 M HN 0.753 nan 8.290 nan 0.000 0.457 430 W N 1.343 122.856 121.300 0.354 0.000 2.864 430 W HA 0.781 5.442 4.660 0.001 0.000 0.343 430 W C -0.205 176.518 176.519 0.341 0.000 1.109 430 W CA -0.795 56.724 57.345 0.289 0.000 1.192 430 W CB 0.628 30.227 29.460 0.231 0.000 1.426 430 W HN 0.794 nan 8.180 nan 0.000 0.529 431 S N -0.114 115.886 115.700 0.501 0.000 3.382 431 S HA 0.110 4.581 4.470 0.002 0.000 0.293 431 S C -0.113 174.620 174.600 0.222 0.000 1.262 431 S CA 1.442 59.897 58.200 0.424 0.000 0.969 431 S CB -1.950 61.574 63.200 0.540 0.000 1.136 431 S HN 1.743 nan 8.310 nan 0.000 0.635 432 A N -0.178 122.718 122.820 0.126 0.000 2.522 432 A HA 0.772 5.093 4.320 0.002 0.000 0.291 432 A C -0.360 177.211 177.584 -0.022 0.000 1.039 432 A CA 0.025 52.016 52.037 -0.078 0.000 0.643 432 A CB 0.482 19.331 19.000 -0.250 0.000 1.310 432 A HN 1.290 nan 8.150 nan 0.000 0.436 433 S N -0.585 115.053 115.700 -0.104 0.000 2.671 433 S HA 0.986 5.457 4.470 0.002 0.000 0.299 433 S C -0.596 173.999 174.600 -0.009 0.000 1.116 433 S CA -0.287 57.884 58.200 -0.048 0.000 0.912 433 S CB 1.559 64.678 63.200 -0.136 0.000 1.130 433 S HN 2.011 nan 8.310 nan 0.000 0.501 434 F N -1.498 118.359 119.950 -0.155 0.000 2.643 434 F HA 0.882 5.410 4.527 0.002 0.000 0.314 434 F C -1.735 173.974 175.800 -0.152 0.000 1.096 434 F CA -1.342 56.547 58.000 -0.186 0.000 0.953 434 F CB 1.090 39.952 39.000 -0.230 0.000 1.345 434 F HN 0.451 nan 8.300 nan 0.000 0.468 435 V N 1.924 121.822 119.914 -0.026 0.000 2.487 435 V HA 0.823 4.944 4.120 0.002 0.000 0.298 435 V C -0.396 175.730 176.094 0.052 0.000 1.028 435 V CA -0.651 61.606 62.300 -0.071 0.000 0.860 435 V CB 1.209 32.976 31.823 -0.092 0.000 0.991 435 V HN 1.196 nan 8.190 nan 0.000 0.427 436 A N 3.434 126.308 122.820 0.091 0.000 2.318 436 A HA 0.851 5.172 4.320 0.002 0.000 0.324 436 A C -0.109 177.471 177.584 -0.006 0.000 1.170 436 A CA -0.477 51.591 52.037 0.051 0.000 0.810 436 A CB 1.239 20.315 19.000 0.127 0.000 1.198 436 A HN 0.749 nan 8.150 nan 0.000 0.484 437 S N 1.666 117.342 115.700 -0.040 0.000 2.664 437 S HA 0.614 5.085 4.470 0.002 0.000 0.262 437 S C 0.730 175.306 174.600 -0.039 0.000 1.229 437 S CA 0.019 58.198 58.200 -0.035 0.000 1.151 437 S CB 0.737 63.913 63.200 -0.040 0.000 1.054 437 S HN 2.317 nan 8.310 nan 0.000 0.483 438 G N 3.371 112.156 108.800 -0.026 0.000 2.591 438 G HA2 -0.390 3.571 3.960 0.002 0.000 0.298 438 G HA3 -0.390 3.571 3.960 0.002 0.000 0.298 438 G C 1.001 175.877 174.900 -0.039 0.000 1.195 438 G CA 0.823 45.908 45.100 -0.025 0.000 0.989 438 G HN 1.197 nan 8.290 nan 0.000 0.551 439 T N -1.711 112.816 114.554 -0.046 0.000 3.129 439 T HA 0.389 4.740 4.350 0.002 0.000 0.251 439 T C 1.053 175.682 174.700 -0.119 0.000 1.117 439 T CA 1.503 63.565 62.100 -0.063 0.000 1.034 439 T CB -0.048 68.798 68.868 -0.037 0.000 0.968 439 T HN 0.741 nan 8.240 nan 0.000 0.526 440 T N 3.405 117.889 114.554 -0.116 0.000 2.814 440 T HA 0.457 4.808 4.350 0.002 0.000 0.297 440 T C -0.554 174.006 174.700 -0.233 0.000 0.956 440 T CA -0.417 61.590 62.100 -0.155 0.000 1.123 440 T CB 0.660 69.469 68.868 -0.098 0.000 0.902 440 T HN 0.203 nan 8.240 nan 0.000 0.528 441 L N 3.177 124.158 121.223 -0.404 0.000 2.356 441 L HA 0.499 4.840 4.340 0.002 0.000 0.277 441 L C -0.544 176.046 176.870 -0.466 0.000 0.996 441 L CA -0.480 54.026 54.840 -0.556 0.000 0.822 441 L CB 1.959 43.357 42.059 -1.102 0.000 1.256 441 L HN 0.604 nan 8.230 nan 0.000 0.413 442 S N 3.596 119.142 115.700 -0.257 0.000 2.640 442 S HA 0.541 5.012 4.470 0.002 0.000 0.320 442 S C -0.370 174.172 174.600 -0.095 0.000 1.097 442 S CA -0.465 57.653 58.200 -0.135 0.000 1.092 442 S CB 1.884 65.038 63.200 -0.076 0.000 0.988 442 S HN 0.321 nan 8.310 nan 0.000 0.470 443 V N 3.376 123.259 119.914 -0.052 0.000 2.483 443 V HA 0.576 4.697 4.120 0.002 0.000 0.295 443 V C 0.191 176.211 176.094 -0.123 0.000 1.035 443 V CA -0.397 61.866 62.300 -0.062 0.000 0.896 443 V CB 1.947 33.749 31.823 -0.036 0.000 0.986 443 V HN 0.849 nan 8.190 nan 0.000 0.447 444 T N 3.872 118.248 114.554 -0.297 0.000 2.856 444 T HA 0.360 4.711 4.350 0.002 0.000 0.283 444 T C -0.024 174.160 174.700 -0.860 0.000 1.008 444 T CA -0.661 61.137 62.100 -0.502 0.000 0.997 444 T CB 1.266 69.934 68.868 -0.333 0.000 0.992 444 T HN 0.933 nan 8.240 nan 0.000 0.454 445 N N 0.957 118.804 118.700 -1.422 0.000 2.307 445 N HA 0.253 4.994 4.740 0.002 0.000 0.230 445 N C 0.498 175.596 175.510 -0.688 0.000 1.297 445 N CA -0.233 51.965 53.050 -1.421 0.000 0.884 445 N CB 0.403 37.916 38.487 -1.623 0.000 1.115 445 N HN 0.624 nan 8.380 nan 0.000 0.436 446 A N -0.454 122.023 122.820 -0.572 0.000 2.577 446 A HA 0.534 4.855 4.320 0.002 0.000 0.280 446 A C 1.512 178.739 177.584 -0.595 0.000 1.331 446 A CA 0.100 51.812 52.037 -0.542 0.000 0.935 446 A CB -1.393 17.258 19.000 -0.581 0.000 1.082 446 A HN 1.280 nan 8.150 nan 0.000 0.525 447 G N 0.375 108.915 108.800 -0.434 0.000 4.148 447 G HA2 -0.511 3.450 3.960 0.002 0.000 0.221 447 G HA3 -0.511 3.450 3.960 0.002 0.000 0.221 447 G C 1.129 175.941 174.900 -0.147 0.000 1.373 447 G CA 1.198 46.154 45.100 -0.241 0.000 0.940 447 G HN 1.281 nan 8.290 nan 0.000 0.610 448 Y N 2.414 122.724 120.300 0.018 0.000 2.421 448 Y HA 0.170 4.721 4.550 0.001 0.000 0.292 448 Y C 1.797 177.746 175.900 0.083 0.000 1.136 448 Y CA 1.344 59.472 58.100 0.048 0.000 1.255 448 Y CB -0.521 37.972 38.460 0.054 0.000 0.991 448 Y HN 0.505 nan 8.280 nan 0.000 0.552 449 N N 0.026 118.696 118.700 -0.049 0.000 2.282 449 N HA 0.207 4.948 4.740 0.002 0.000 0.240 449 N C 1.311 176.953 175.510 0.219 0.000 1.182 449 N CA 0.138 53.296 53.050 0.179 0.000 0.874 449 N CB -0.263 38.391 38.487 0.280 0.000 1.126 449 N HN 0.372 nan 8.380 nan 0.000 0.516 450 G N -0.300 108.518 108.800 0.031 0.000 2.471 450 G HA2 -0.094 3.867 3.960 0.002 0.000 0.219 450 G HA3 -0.094 3.867 3.960 0.002 0.000 0.219 450 G C 0.182 175.199 174.900 0.195 0.000 1.125 450 G CA 0.526 45.599 45.100 -0.046 0.000 0.775 450 G HN 0.335 nan 8.290 nan 0.000 0.548 451 T N 1.297 115.975 114.554 0.206 0.000 2.749 451 T HA 0.507 4.858 4.350 0.002 0.000 0.287 451 T C -0.096 174.722 174.700 0.198 0.000 0.970 451 T CA -0.268 61.946 62.100 0.189 0.000 0.980 451 T CB 1.568 70.504 68.868 0.113 0.000 0.924 451 T HN 0.046 nan 8.240 nan 0.000 0.456 452 I N 3.157 123.831 120.570 0.174 0.000 2.287 452 I HA 0.427 4.598 4.170 0.002 0.000 0.290 452 I C 0.970 177.120 176.117 0.056 0.000 1.069 452 I CA -0.968 60.378 61.300 0.077 0.000 1.237 452 I CB 0.612 38.610 38.000 -0.003 0.000 1.418 452 I HN 0.618 nan 8.210 nan 0.000 0.481 453 A N 5.017 127.866 122.820 0.048 0.000 2.507 453 A HA 0.524 4.845 4.320 0.002 0.000 0.235 453 A C 0.789 178.387 177.584 0.023 0.000 1.070 453 A CA -0.016 52.043 52.037 0.038 0.000 0.768 453 A CB 0.278 19.299 19.000 0.035 0.000 1.011 453 A HN 0.854 nan 8.150 nan 0.000 0.502 454 A N 1.322 124.156 122.820 0.023 0.000 2.366 454 A HA 0.439 4.760 4.320 0.002 0.000 0.250 454 A C 0.763 178.352 177.584 0.009 0.000 1.099 454 A CA 0.307 52.353 52.037 0.016 0.000 0.794 454 A CB -0.547 18.463 19.000 0.017 0.000 1.056 454 A HN 1.444 nan 8.150 nan 0.000 0.499 455 N N -1.118 117.585 118.700 0.005 0.000 2.740 455 N HA -0.141 4.600 4.740 0.002 0.000 0.248 455 N C 0.569 176.078 175.510 -0.002 0.000 1.062 455 N CA 1.367 54.418 53.050 0.002 0.000 0.704 455 N CB -1.247 37.243 38.487 0.005 0.000 0.968 455 N HN 1.989 nan 8.380 nan 0.000 0.547 456 G N -2.528 106.268 108.800 -0.007 0.000 2.168 456 G HA2 -0.110 3.851 3.960 0.002 0.000 0.197 456 G HA3 -0.110 3.851 3.960 0.002 0.000 0.197 456 G C 0.416 175.307 174.900 -0.015 0.000 0.997 456 G CA -0.125 44.967 45.100 -0.014 0.000 0.658 456 G HN 0.782 nan 8.290 nan 0.000 0.513 457 G N 0.202 108.997 108.800 -0.009 0.000 2.491 457 G HA2 0.626 4.587 3.960 0.002 0.000 0.242 457 G HA3 0.626 4.587 3.960 0.002 0.000 0.242 457 G C 0.415 175.299 174.900 -0.026 0.000 1.266 457 G CA 1.167 46.264 45.100 -0.006 0.000 0.844 457 G HN 1.440 nan 8.290 nan 0.000 0.571 458 T N -0.965 113.574 114.554 -0.026 0.000 2.916 458 T HA 0.750 5.101 4.350 0.002 0.000 0.292 458 T C -0.811 173.864 174.700 -0.042 0.000 1.064 458 T CA -0.931 61.134 62.100 -0.059 0.000 1.011 458 T CB 2.486 71.318 68.868 -0.061 0.000 1.152 458 T HN 0.442 nan 8.240 nan 0.000 0.510 459 Q N 0.396 120.133 119.800 -0.105 0.000 2.416 459 Q HA 0.688 5.029 4.340 0.002 0.000 0.281 459 Q C -1.324 174.631 176.000 -0.076 0.000 1.067 459 Q CA -0.806 54.974 55.803 -0.038 0.000 0.809 459 Q CB 2.716 31.443 28.738 -0.018 0.000 1.418 459 Q HN 0.839 nan 8.270 nan 0.000 0.411 460 S N 1.140 116.882 115.700 0.069 0.000 2.549 460 S HA 0.865 5.336 4.470 0.002 0.000 0.280 460 S C -1.042 173.720 174.600 0.271 0.000 1.109 460 S CA -0.657 57.572 58.200 0.047 0.000 0.905 460 S CB 1.118 64.313 63.200 -0.007 0.000 1.081 460 S HN 0.507 nan 8.310 nan 0.000 0.477 461 F N -0.838 119.144 119.950 0.053 0.000 2.726 461 F HA 1.020 5.548 4.527 0.002 0.000 0.324 461 F C -0.023 175.734 175.800 -0.073 0.000 1.140 461 F CA -0.952 57.105 58.000 0.096 0.000 0.964 461 F CB 1.020 40.144 39.000 0.206 0.000 1.399 461 F HN 0.767 nan 8.300 nan 0.000 0.491 462 G N -0.032 108.566 108.800 -0.337 0.000 2.692 462 G HA2 0.731 4.692 3.960 0.002 0.000 0.291 462 G HA3 0.731 4.692 3.960 0.002 0.000 0.291 462 G C -2.143 171.886 174.900 -1.452 0.000 1.423 462 G CA -0.812 43.796 45.100 -0.820 0.000 0.843 462 G HN 1.306 nan 8.290 nan 0.000 0.486 463 F N -1.537 117.687 119.950 -1.210 0.000 2.744 463 F HA 0.639 5.167 4.527 0.002 0.000 0.311 463 F C -1.352 174.301 175.800 -0.246 0.000 1.144 463 F CA -1.576 55.885 58.000 -0.898 0.000 0.938 463 F CB 1.076 39.853 39.000 -0.372 0.000 1.292 463 F HN 0.349 nan 8.300 nan 0.000 0.444 464 N N 1.976 120.841 118.700 0.275 0.000 2.456 464 N HA 0.741 5.482 4.740 0.002 0.000 0.296 464 N C -0.960 174.764 175.510 0.357 0.000 1.102 464 N CA -0.445 52.816 53.050 0.352 0.000 0.924 464 N CB 2.315 41.099 38.487 0.495 0.000 1.186 464 N HN 0.875 nan 8.380 nan 0.000 0.492 465 I N -1.679 119.051 120.570 0.267 0.000 2.934 465 I HA 0.579 4.750 4.170 0.002 0.000 0.306 465 I C -0.792 175.460 176.117 0.224 0.000 1.110 465 I CA -0.989 60.460 61.300 0.249 0.000 1.019 465 I CB 2.120 40.269 38.000 0.247 0.000 1.227 465 I HN 0.059 nan 8.210 nan 0.000 0.434 466 N N 2.752 121.581 118.700 0.215 0.000 2.473 466 N HA 0.551 5.292 4.740 0.002 0.000 0.291 466 N C -1.377 174.267 175.510 0.224 0.000 1.083 466 N CA -0.177 52.983 53.050 0.185 0.000 0.951 466 N CB 1.578 40.153 38.487 0.147 0.000 1.164 466 N HN 0.746 nan 8.380 nan 0.000 0.480 467 Y N -2.011 118.286 120.300 -0.005 0.000 2.625 467 Y HA 0.686 5.237 4.550 0.002 0.000 0.338 467 Y C -0.753 175.144 175.900 -0.005 0.000 1.123 467 Y CA -1.239 56.858 58.100 -0.005 0.000 1.046 467 Y CB 0.718 39.165 38.460 -0.022 0.000 1.299 467 Y HN 0.452 nan 8.280 nan 0.000 0.464 468 S N 0.834 116.558 115.700 0.040 0.000 2.634 468 S HA 0.947 5.418 4.470 0.002 0.000 0.296 468 S C 0.121 174.793 174.600 0.120 0.000 1.104 468 S CA -0.300 57.875 58.200 -0.041 0.000 0.920 468 S CB 1.273 64.462 63.200 -0.019 0.000 1.111 468 S HN 2.551 nan 8.310 nan 0.000 0.493 469 G N 0.064 108.908 108.800 0.074 0.000 2.584 469 G HA2 -0.112 3.849 3.960 0.002 0.000 0.229 469 G HA3 -0.112 3.849 3.960 0.002 0.000 0.229 469 G C -0.466 174.547 174.900 0.187 0.000 1.320 469 G CA -0.448 44.716 45.100 0.107 0.000 0.891 469 G HN 1.645 nan 8.290 nan 0.000 0.573 470 V N 0.662 120.653 119.914 0.128 0.000 2.811 470 V HA 0.374 4.495 4.120 0.002 0.000 0.302 470 V C 1.151 177.281 176.094 0.060 0.000 1.063 470 V CA 0.235 62.596 62.300 0.102 0.000 1.088 470 V CB 1.464 33.309 31.823 0.037 0.000 0.982 470 V HN 0.997 nan 8.190 nan 0.000 0.485 471 L N 5.604 126.794 121.223 -0.055 0.000 2.395 471 L HA 0.301 4.642 4.340 0.002 0.000 0.268 471 L C 0.663 177.411 176.870 -0.203 0.000 1.223 471 L CA 0.469 55.092 54.840 -0.362 0.000 1.093 471 L CB -0.390 41.345 42.059 -0.540 0.000 1.349 471 L HN 0.844 nan 8.230 nan 0.000 0.427 472 S N 3.096 118.712 115.700 -0.140 0.000 2.672 472 S HA 0.655 5.126 4.470 0.002 0.000 0.276 472 S C -0.144 174.379 174.600 -0.129 0.000 1.207 472 S CA -0.812 57.325 58.200 -0.105 0.000 1.002 472 S CB 1.490 64.647 63.200 -0.072 0.000 0.998 472 S HN 0.536 nan 8.310 nan 0.000 0.542 473 K N 0.497 120.795 120.400 -0.170 0.000 2.221 473 K HA 0.554 4.875 4.320 0.002 0.000 0.243 473 K C -2.891 173.475 176.600 -0.390 0.000 0.968 473 K CA -2.259 53.822 56.287 -0.343 0.000 0.846 473 K CB 0.811 33.123 32.500 -0.315 0.000 1.141 473 K HN 0.380 nan 8.250 nan 0.000 0.434 474 P HA -0.024 nan 4.420 nan 0.000 0.269 474 P C 0.383 177.389 177.300 -0.490 0.000 1.215 474 P CA 0.010 62.778 63.100 -0.553 0.000 0.780 474 P CB 0.465 31.578 31.700 -0.978 0.000 0.898 475 T N -1.711 112.619 114.554 -0.374 0.000 3.060 475 T HA 0.415 4.766 4.350 0.002 0.000 0.249 475 T C 0.717 175.262 174.700 -0.257 0.000 1.079 475 T CA 0.121 62.073 62.100 -0.248 0.000 1.013 475 T CB -0.154 68.623 68.868 -0.152 0.000 0.975 475 T HN 0.556 nan 8.240 nan 0.000 0.518 476 G N -0.001 108.523 108.800 -0.460 0.000 2.646 476 G HA2 0.597 4.558 3.960 0.002 0.000 0.291 476 G HA3 0.597 4.558 3.960 0.002 0.000 0.291 476 G C -2.118 172.399 174.900 -0.639 0.000 1.445 476 G CA -1.010 43.887 45.100 -0.339 0.000 0.814 476 G HN 0.163 nan 8.290 nan 0.000 0.495 477 F N -0.301 119.675 119.950 0.043 0.000 2.631 477 F HA 0.709 5.237 4.527 0.002 0.000 0.308 477 F C 0.229 176.095 175.800 0.110 0.000 1.097 477 F CA -0.740 57.332 58.000 0.119 0.000 0.952 477 F CB 2.904 41.940 39.000 0.060 0.000 1.307 477 F HN 0.606 nan 8.300 nan 0.000 0.450 478 T N -0.828 113.929 114.554 0.338 0.000 2.861 478 T HA 0.798 5.149 4.350 0.002 0.000 0.287 478 T C -1.381 173.461 174.700 0.237 0.000 1.003 478 T CA -0.783 61.453 62.100 0.225 0.000 0.977 478 T CB 1.500 70.460 68.868 0.153 0.000 0.996 478 T HN 0.404 nan 8.240 nan 0.000 0.448 479 V N 3.402 123.423 119.914 0.178 0.000 2.357 479 V HA 0.371 4.492 4.120 0.002 0.000 0.284 479 V C 0.036 176.218 176.094 0.147 0.000 1.018 479 V CA -1.037 61.370 62.300 0.178 0.000 0.841 479 V CB 0.500 32.399 31.823 0.127 0.000 0.991 479 V HN 1.084 nan 8.190 nan 0.000 0.437 480 N N 4.148 122.941 118.700 0.155 0.000 2.708 480 N HA -0.226 4.515 4.740 0.002 0.000 0.251 480 N C 1.181 176.741 175.510 0.084 0.000 1.017 480 N CA 1.630 54.746 53.050 0.110 0.000 0.742 480 N CB -1.004 37.547 38.487 0.107 0.000 0.943 480 N HN 1.441 nan 8.380 nan 0.000 0.539 481 G N -3.241 105.612 108.800 0.087 0.000 2.217 481 G HA2 -0.307 3.654 3.960 0.002 0.000 0.246 481 G HA3 -0.307 3.654 3.960 0.002 0.000 0.246 481 G C 0.259 175.199 174.900 0.067 0.000 0.990 481 G CA 0.427 45.568 45.100 0.068 0.000 0.627 481 G HN 0.523 nan 8.290 nan 0.000 0.522 482 T N 2.547 117.147 114.554 0.076 0.000 2.767 482 T HA 0.484 4.835 4.350 0.002 0.000 0.288 482 T C 0.048 174.796 174.700 0.080 0.000 0.963 482 T CA -0.411 61.729 62.100 0.067 0.000 1.019 482 T CB 1.383 70.287 68.868 0.059 0.000 0.923 482 T HN 0.233 nan 8.240 nan 0.000 0.468 483 E N 1.988 122.229 120.200 0.068 0.000 2.376 483 E HA 0.112 4.463 4.350 0.002 0.000 0.266 483 E C -0.146 176.501 176.600 0.078 0.000 1.009 483 E CA -0.004 56.441 56.400 0.077 0.000 0.902 483 E CB 0.534 30.266 29.700 0.054 0.000 0.972 483 E HN 0.607 nan 8.360 nan 0.000 0.439 484 C N 2.187 121.553 119.300 0.110 0.000 2.358 484 C HA 0.362 4.823 4.460 0.002 0.000 0.354 484 C C 0.749 175.790 174.990 0.085 0.000 1.183 484 C CA -0.614 58.461 59.018 0.094 0.000 2.150 484 C CB 1.135 28.944 27.740 0.114 0.000 2.361 484 C HN 0.563 nan 8.230 nan 0.000 0.535 485 T N 2.041 116.623 114.554 0.047 0.000 2.817 485 T HA 0.363 4.714 4.350 0.002 0.000 0.293 485 T C 0.010 174.736 174.700 0.043 0.000 0.964 485 T CA -0.168 61.954 62.100 0.036 0.000 1.085 485 T CB 0.713 69.587 68.868 0.010 0.000 0.921 485 T HN 0.724 nan 8.240 nan 0.000 0.502 486 V N 2.763 122.716 119.914 0.065 0.000 2.408 486 V HA 0.544 4.665 4.120 0.002 0.000 0.267 486 V C 0.100 176.201 176.094 0.012 0.000 1.047 486 V CA -0.550 61.794 62.300 0.073 0.000 0.937 486 V CB 0.352 32.258 31.823 0.138 0.000 0.999 486 V HN 0.662 nan 8.190 nan 0.000 0.472 487 K N 0.000 120.387 120.400 -0.022 0.000 2.780 487 K HA 0.000 4.321 4.320 0.002 0.000 0.191 487 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 487 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 487 K HN 0.000 nan 8.250 nan 0.000 0.543