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 1kwa_1_A DATA FIRST_RESID 487 DATA SEQUENCE RSRLVQFQKN TDEPMGITLK MNELNHCIVA RIMHGGMIHR QGTLHVGDEI DATA SEQUENCE REINGISVAN QTVEQLQKML REMRGSITFK IVPSYREF 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 487 R HA 0.000 nan 4.340 nan 0.000 0.208 487 R C 0.000 176.315 176.300 0.024 0.000 0.893 487 R CA 0.000 56.110 56.100 0.017 0.000 0.921 487 R CB 0.000 nan 30.300 nan 0.000 0.687 488 S N -0.385 115.333 115.700 0.029 0.000 2.666 488 S HA 0.818 5.287 4.470 -0.000 0.000 0.279 488 S C 0.415 175.038 174.600 0.038 0.000 1.149 488 S CA -0.314 57.909 58.200 0.038 0.000 1.020 488 S CB 1.357 64.582 63.200 0.042 0.000 1.127 488 S HN 0.908 nan 8.310 nan 0.000 0.537 489 R N -0.810 119.720 120.500 0.051 0.000 2.663 489 R HA 0.503 4.843 4.340 -0.000 0.000 0.267 489 R C -2.110 174.234 176.300 0.073 0.000 1.038 489 R CA -0.702 55.431 56.100 0.054 0.000 0.886 489 R CB 1.019 31.351 30.300 0.054 0.000 1.249 489 R HN 0.749 nan 8.270 nan 0.000 0.463 490 L N 3.425 124.689 121.223 0.068 0.000 2.307 490 L HA 0.626 4.966 4.340 -0.000 0.000 0.284 490 L C -0.779 176.151 176.870 0.100 0.000 1.023 490 L CA -1.042 53.846 54.840 0.081 0.000 0.810 490 L CB 1.989 44.078 42.059 0.051 0.000 1.231 490 L HN 0.313 nan 8.230 nan 0.000 0.423 491 V N 2.962 122.967 119.914 0.152 0.000 2.638 491 V HA 0.486 4.606 4.120 -0.000 0.000 0.306 491 V C -0.532 175.691 176.094 0.215 0.000 1.052 491 V CA -0.631 61.781 62.300 0.186 0.000 0.885 491 V CB 2.005 33.968 31.823 0.232 0.000 0.999 491 V HN 0.700 nan 8.190 nan 0.000 0.424 492 Q N 3.944 123.849 119.800 0.174 0.000 2.433 492 Q HA 0.726 5.066 4.340 -0.000 0.000 0.279 492 Q C -1.817 174.326 176.000 0.237 0.000 1.105 492 Q CA -0.581 55.294 55.803 0.120 0.000 0.815 492 Q CB 2.972 31.719 28.738 0.014 0.000 1.403 492 Q HN 0.765 nan 8.270 nan 0.000 0.435 493 F N -0.183 119.778 119.950 0.018 0.000 2.703 493 F HA 0.454 4.981 4.527 -0.000 0.000 0.308 493 F C -1.710 174.091 175.800 0.001 0.000 1.126 493 F CA -0.963 57.053 58.000 0.027 0.000 0.959 493 F CB 0.994 40.039 39.000 0.076 0.000 1.297 493 F HN 0.295 nan 8.300 nan 0.000 0.441 494 Q N 2.586 122.411 119.800 0.042 0.000 2.230 494 Q HA 0.304 4.644 4.340 -0.000 0.000 0.253 494 Q C -1.026 175.009 176.000 0.058 0.000 0.919 494 Q CA -0.530 55.223 55.803 -0.084 0.000 0.908 494 Q CB 2.109 30.848 28.738 0.000 0.000 1.245 494 Q HN 0.841 nan 8.270 nan 0.000 0.437 495 K N 2.832 123.190 120.400 -0.070 0.000 2.877 495 K HA 0.137 4.457 4.320 -0.000 0.000 0.176 495 K C 0.177 176.792 176.600 0.026 0.000 1.075 495 K CA -0.028 56.308 56.287 0.081 0.000 0.939 495 K CB 0.067 32.608 32.500 0.068 0.000 1.237 495 K HN 0.558 nan 8.250 nan 0.000 0.607 496 N N 0.980 119.699 118.700 0.032 0.000 2.322 496 N HA -0.026 4.714 4.740 -0.000 0.000 0.216 496 N C -0.407 175.118 175.510 0.025 0.000 1.144 496 N CA -0.087 52.971 53.050 0.014 0.000 0.830 496 N CB 0.503 38.994 38.487 0.006 0.000 1.034 496 N HN 0.338 nan 8.380 nan 0.000 0.484 497 T N -3.501 111.079 114.554 0.042 0.000 2.804 497 T HA 0.289 4.638 4.350 -0.000 0.000 0.290 497 T C -0.330 174.396 174.700 0.044 0.000 1.099 497 T CA -0.701 61.422 62.100 0.039 0.000 1.011 497 T CB 1.899 70.793 68.868 0.044 0.000 1.291 497 T HN -0.179 nan 8.240 nan 0.000 0.523 498 D N 0.119 120.541 120.400 0.037 0.000 2.368 498 D HA 0.121 4.761 4.640 -0.000 0.000 0.218 498 D C 0.447 176.772 176.300 0.042 0.000 1.112 498 D CA -0.014 54.009 54.000 0.037 0.000 0.834 498 D CB 0.453 41.269 40.800 0.027 0.000 0.953 498 D HN 0.725 nan 8.370 nan 0.000 0.505 499 E N 2.190 122.418 120.200 0.047 0.000 2.373 499 E HA 0.151 4.501 4.350 -0.000 0.000 0.267 499 E C -2.353 174.280 176.600 0.054 0.000 1.032 499 E CA -1.607 54.819 56.400 0.044 0.000 0.889 499 E CB 0.975 30.700 29.700 0.041 0.000 0.984 499 E HN -0.177 nan 8.360 nan 0.000 0.425 500 P HA -0.026 nan 4.420 nan 0.000 0.270 500 P C 0.217 177.543 177.300 0.042 0.000 1.223 500 P CA 0.168 63.296 63.100 0.045 0.000 0.785 500 P CB 0.487 32.205 31.700 0.029 0.000 0.923 501 M N 0.534 120.162 119.600 0.047 0.000 2.394 501 M HA 0.056 4.536 4.480 -0.000 0.000 0.264 501 M C 1.149 177.413 176.300 -0.060 0.000 1.073 501 M CA 1.357 56.653 55.300 -0.008 0.000 1.111 501 M CB -0.658 31.953 32.600 0.018 0.000 1.401 501 M HN 0.705 nan 8.290 nan 0.000 0.448 502 G N 2.676 111.461 108.800 -0.026 0.000 2.248 502 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.252 502 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.252 502 G C -0.137 174.732 174.900 -0.052 0.000 1.085 502 G CA 0.277 45.357 45.100 -0.033 0.000 0.845 502 G HN 0.612 nan 8.290 nan 0.000 0.494 503 I N -3.745 116.798 120.570 -0.045 0.000 2.994 503 I HA 0.891 5.061 4.170 -0.000 0.000 0.306 503 I C -0.415 175.683 176.117 -0.031 0.000 1.195 503 I CA -1.265 60.002 61.300 -0.055 0.000 1.001 503 I CB 2.339 40.282 38.000 -0.094 0.000 1.244 503 I HN -0.034 nan 8.210 nan 0.000 0.437 504 T N 4.698 119.233 114.554 -0.031 0.000 2.812 504 T HA 0.631 4.981 4.350 -0.000 0.000 0.282 504 T C -0.455 174.235 174.700 -0.017 0.000 0.990 504 T CA -0.449 61.642 62.100 -0.015 0.000 0.960 504 T CB 1.440 70.302 68.868 -0.010 0.000 0.948 504 T HN 0.377 nan 8.240 nan 0.000 0.438 505 L N 2.477 123.696 121.223 -0.007 0.000 2.334 505 L HA 0.618 4.958 4.340 -0.000 0.000 0.276 505 L C 0.062 176.937 176.870 0.009 0.000 1.014 505 L CA -1.299 53.538 54.840 -0.005 0.000 0.815 505 L CB 1.604 43.662 42.059 -0.001 0.000 1.268 505 L HN 0.351 nan 8.230 nan 0.000 0.428 506 K N 2.934 123.343 120.400 0.014 0.000 2.284 506 K HA 0.289 4.609 4.320 -0.000 0.000 0.287 506 K C 0.341 176.958 176.600 0.028 0.000 1.081 506 K CA 0.052 56.352 56.287 0.021 0.000 0.910 506 K CB 0.653 33.167 32.500 0.024 0.000 1.088 506 K HN 0.492 nan 8.250 nan 0.000 0.478 507 M N 1.987 121.603 119.600 0.026 0.000 2.441 507 M HA 0.024 4.504 4.480 -0.000 0.000 0.244 507 M C 1.660 177.977 176.300 0.029 0.000 1.122 507 M CA 0.692 56.008 55.300 0.028 0.000 1.041 507 M CB -1.423 31.192 32.600 0.025 0.000 1.438 507 M HN 0.705 nan 8.290 nan 0.000 0.484 508 N N 2.163 120.880 118.700 0.029 0.000 2.060 508 N HA -0.142 4.598 4.740 -0.000 0.000 0.195 508 N C 1.017 176.548 175.510 0.035 0.000 1.028 508 N CA 2.218 55.285 53.050 0.029 0.000 0.861 508 N CB -0.568 37.935 38.487 0.027 0.000 1.029 508 N HN 0.649 nan 8.380 nan 0.000 0.428 509 E N -0.367 119.862 120.200 0.048 0.000 2.331 509 E HA 0.643 4.993 4.350 -0.000 0.000 0.243 509 E C 0.479 177.111 176.600 0.053 0.000 0.925 509 E CA -0.612 55.824 56.400 0.060 0.000 0.760 509 E CB 0.599 30.358 29.700 0.097 0.000 1.254 509 E HN 0.288 nan 8.360 nan 0.000 0.419 510 L N 1.177 122.415 121.223 0.025 0.000 2.549 510 L HA -0.126 4.214 4.340 -0.000 0.000 0.230 510 L C 2.244 179.088 176.870 -0.042 0.000 1.162 510 L CA 1.531 56.375 54.840 0.006 0.000 0.834 510 L CB -0.569 41.494 42.059 0.006 0.000 0.947 510 L HN 0.809 nan 8.230 nan 0.000 0.452 511 N N -0.616 118.042 118.700 -0.070 0.000 2.309 511 N HA -0.170 4.570 4.740 -0.000 0.000 0.182 511 N C -0.033 175.134 175.510 -0.572 0.000 1.018 511 N CA 0.953 53.850 53.050 -0.256 0.000 0.876 511 N CB -0.284 38.096 38.487 -0.178 0.000 0.972 511 N HN 0.446 nan 8.380 nan 0.000 0.434 512 H N -0.530 118.551 119.070 0.019 0.000 2.651 512 H HA 0.263 4.819 4.556 -0.000 0.000 0.252 512 H C -1.053 174.286 175.328 0.018 0.000 1.365 512 H CA -0.789 55.271 56.048 0.019 0.000 1.539 512 H CB 0.340 30.111 29.762 0.016 0.000 1.621 512 H HN 0.161 nan 8.280 nan 0.000 0.526 513 C N 4.821 124.167 119.300 0.077 0.000 2.540 513 C HA 0.325 4.785 4.460 -0.000 0.000 0.377 513 C C 0.077 175.100 174.990 0.054 0.000 1.274 513 C CA -0.405 58.648 59.018 0.057 0.000 1.718 513 C CB -1.838 25.926 27.740 0.040 0.000 2.391 513 C HN 0.599 nan 8.230 nan 0.000 0.565 514 I N 7.015 127.614 120.570 0.048 0.000 2.460 514 I HA 0.280 4.450 4.170 -0.000 0.000 0.298 514 I C 0.257 176.380 176.117 0.010 0.000 0.989 514 I CA -0.636 60.686 61.300 0.035 0.000 1.173 514 I CB 1.517 39.542 38.000 0.042 0.000 1.338 514 I HN 0.277 nan 8.210 nan 0.000 0.456 515 V N 5.783 125.697 119.914 -0.001 0.000 2.397 515 V HA 0.183 4.303 4.120 -0.000 0.000 0.262 515 V C 1.230 177.327 176.094 0.006 0.000 1.047 515 V CA 0.042 62.329 62.300 -0.021 0.000 1.003 515 V CB 0.545 32.344 31.823 -0.039 0.000 1.037 515 V HN 0.994 nan 8.190 nan 0.000 0.480 516 A N 5.601 128.421 122.820 0.000 0.000 2.044 516 A HA 0.267 4.587 4.320 -0.000 0.000 0.213 516 A C 1.127 178.715 177.584 0.006 0.000 1.169 516 A CA 0.450 52.492 52.037 0.009 0.000 0.724 516 A CB 0.225 19.229 19.000 0.007 0.000 0.840 516 A HN 0.687 nan 8.150 nan 0.000 0.463 517 R N -1.125 119.370 120.500 -0.008 0.000 2.680 517 R HA 0.652 4.991 4.340 -0.000 0.000 0.269 517 R C -2.304 173.974 176.300 -0.037 0.000 1.026 517 R CA -0.618 55.472 56.100 -0.016 0.000 0.889 517 R CB 1.144 31.435 30.300 -0.014 0.000 1.241 517 R HN 0.163 nan 8.270 nan 0.000 0.463 518 I N 4.127 124.667 120.570 -0.049 0.000 2.468 518 I HA 0.275 4.445 4.170 -0.000 0.000 0.285 518 I C -0.118 175.944 176.117 -0.091 0.000 1.039 518 I CA -0.717 60.539 61.300 -0.075 0.000 1.074 518 I CB 2.085 40.033 38.000 -0.087 0.000 1.228 518 I HN 0.631 nan 8.210 nan 0.000 0.436 519 M N 6.369 125.927 119.600 -0.070 0.000 2.307 519 M HA 0.111 4.591 4.480 -0.000 0.000 0.346 519 M C 0.212 176.455 176.300 -0.096 0.000 1.552 519 M CA -0.007 55.259 55.300 -0.057 0.000 1.116 519 M CB 0.111 32.696 32.600 -0.025 0.000 1.889 519 M HN 0.538 nan 8.290 nan 0.000 0.460 520 H N 4.217 123.132 119.070 -0.258 0.000 3.034 520 H HA 0.183 4.739 4.556 -0.000 0.000 0.324 520 H C 1.183 176.442 175.328 -0.114 0.000 1.015 520 H CA 1.833 57.630 56.048 -0.417 0.000 1.429 520 H CB 0.427 30.007 29.762 -0.304 0.000 1.429 520 H HN 0.948 nan 8.280 nan 0.000 0.585 521 G N 2.667 111.490 108.800 0.037 0.000 2.234 521 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 521 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 521 G C 0.749 175.706 174.900 0.095 0.000 0.987 521 G CA 0.287 45.488 45.100 0.169 0.000 0.625 521 G HN 1.040 nan 8.290 nan 0.000 0.532 522 G N -0.948 107.894 108.800 0.070 0.000 2.651 522 G HA2 0.454 4.414 3.960 -0.000 0.000 0.260 522 G HA3 0.454 4.414 3.960 -0.000 0.000 0.260 522 G C 1.153 176.049 174.900 -0.006 0.000 1.216 522 G CA 0.477 45.591 45.100 0.023 0.000 0.913 522 G HN 0.514 nan 8.290 nan 0.000 0.535 523 M N -0.142 119.434 119.600 -0.040 0.000 2.073 523 M HA -0.140 4.340 4.480 -0.000 0.000 0.258 523 M C 2.250 178.450 176.300 -0.166 0.000 1.070 523 M CA 1.630 56.881 55.300 -0.082 0.000 1.103 523 M CB -0.239 32.317 32.600 -0.073 0.000 1.321 523 M HN 0.426 nan 8.290 nan 0.000 0.405 524 I N -0.282 120.155 120.570 -0.222 0.000 2.226 524 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 524 I C 2.454 178.462 176.117 -0.181 0.000 1.100 524 I CA 1.766 62.896 61.300 -0.282 0.000 1.374 524 I CB -1.918 35.914 38.000 -0.279 0.000 1.057 524 I HN 0.478 nan 8.210 nan 0.000 0.413 525 H N 2.606 121.548 119.070 -0.213 0.000 2.253 525 H HA -0.208 4.348 4.556 -0.000 0.000 0.296 525 H C 2.367 177.571 175.328 -0.206 0.000 1.074 525 H CA 2.518 58.433 56.048 -0.221 0.000 1.263 525 H CB -0.222 29.406 29.762 -0.223 0.000 1.363 525 H HN 0.317 nan 8.280 nan 0.000 0.489 526 R N 0.118 120.398 120.500 -0.366 0.000 2.170 526 R HA -0.144 4.196 4.340 -0.000 0.000 0.242 526 R C 1.924 178.058 176.300 -0.276 0.000 1.145 526 R CA 1.946 57.820 56.100 -0.377 0.000 0.984 526 R CB -0.381 29.808 30.300 -0.185 0.000 0.869 526 R HN 0.521 nan 8.270 nan 0.000 0.455 527 Q N 0.093 119.765 119.800 -0.214 0.000 2.402 527 Q HA 0.127 4.467 4.340 -0.000 0.000 0.206 527 Q C 0.876 176.784 176.000 -0.153 0.000 0.919 527 Q CA 0.479 56.195 55.803 -0.145 0.000 0.923 527 Q CB 0.767 29.454 28.738 -0.085 0.000 1.048 527 Q HN 0.676 nan 8.270 nan 0.000 0.515 528 G N 1.561 110.229 108.800 -0.221 0.000 2.160 528 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.251 528 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.251 528 G C 0.739 175.541 174.900 -0.163 0.000 1.008 528 G CA 0.826 45.789 45.100 -0.228 0.000 0.724 528 G HN 0.396 nan 8.290 nan 0.000 0.514 529 T N -1.153 113.322 114.554 -0.133 0.000 3.007 529 T HA 0.416 4.765 4.350 -0.000 0.000 0.270 529 T C 0.918 175.586 174.700 -0.053 0.000 1.107 529 T CA 1.649 63.722 62.100 -0.046 0.000 1.118 529 T CB -0.150 68.713 68.868 -0.009 0.000 0.889 529 T HN 0.650 nan 8.240 nan 0.000 0.506 530 L N -0.443 120.683 121.223 -0.163 0.000 2.568 530 L HA 0.551 4.891 4.340 -0.000 0.000 0.257 530 L C -1.444 175.257 176.870 -0.282 0.000 1.024 530 L CA -1.410 53.353 54.840 -0.128 0.000 0.854 530 L CB 2.260 44.221 42.059 -0.163 0.000 1.460 530 L HN 0.068 nan 8.230 nan 0.000 0.409 531 H N -1.038 117.980 119.070 -0.087 0.000 2.768 531 H HA 0.455 5.011 4.556 -0.000 0.000 0.371 531 H C -0.841 174.496 175.328 0.016 0.000 1.151 531 H CA -0.593 55.397 56.048 -0.097 0.000 1.165 531 H CB 2.238 31.858 29.762 -0.238 0.000 1.722 531 H HN 0.157 nan 8.280 nan 0.000 0.543 532 V N 2.262 122.277 119.914 0.169 0.000 2.617 532 V HA 0.187 4.307 4.120 -0.000 0.000 0.304 532 V C 1.418 177.647 176.094 0.225 0.000 1.040 532 V CA 2.043 64.434 62.300 0.152 0.000 1.149 532 V CB 0.351 32.258 31.823 0.140 0.000 0.914 532 V HN 1.190 nan 8.190 nan 0.000 0.487 533 G N 3.643 112.521 108.800 0.130 0.000 2.279 533 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.223 533 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.223 533 G C -0.016 174.946 174.900 0.103 0.000 1.015 533 G CA -0.018 45.149 45.100 0.111 0.000 0.621 533 G HN 0.668 nan 8.290 nan 0.000 0.506 534 D N 1.372 121.845 120.400 0.122 0.000 2.449 534 D HA 0.384 5.024 4.640 -0.000 0.000 0.236 534 D C 0.487 176.820 176.300 0.055 0.000 1.149 534 D CA 0.500 54.554 54.000 0.092 0.000 0.878 534 D CB 0.965 41.812 40.800 0.078 0.000 1.198 534 D HN 0.584 nan 8.370 nan 0.000 0.446 535 E N 1.450 121.686 120.200 0.061 0.000 2.156 535 E HA 0.337 4.687 4.350 -0.000 0.000 0.279 535 E C -0.595 176.035 176.600 0.050 0.000 0.965 535 E CA -0.624 55.814 56.400 0.063 0.000 0.789 535 E CB 0.801 30.558 29.700 0.095 0.000 1.098 535 E HN 0.335 nan 8.360 nan 0.000 0.397 536 I N 5.339 125.930 120.570 0.036 0.000 2.315 536 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 536 I C 1.314 177.477 176.117 0.077 0.000 1.006 536 I CA -0.520 60.812 61.300 0.054 0.000 1.265 536 I CB 0.984 38.996 38.000 0.020 0.000 1.387 536 I HN 0.510 nan 8.210 nan 0.000 0.475 537 R N 3.815 124.369 120.500 0.091 0.000 2.123 537 R HA 0.293 4.633 4.340 -0.000 0.000 0.209 537 R C 0.039 176.383 176.300 0.073 0.000 1.078 537 R CA 0.707 56.846 56.100 0.064 0.000 1.028 537 R CB 0.322 30.654 30.300 0.054 0.000 0.939 537 R HN 0.622 nan 8.270 nan 0.000 0.463 538 E N -0.181 120.084 120.200 0.108 0.000 2.383 538 E HA 0.484 4.834 4.350 -0.000 0.000 0.275 538 E C -1.064 175.615 176.600 0.132 0.000 0.918 538 E CA -0.519 55.935 56.400 0.091 0.000 0.764 538 E CB 2.941 32.672 29.700 0.052 0.000 1.252 538 E HN -0.068 nan 8.360 nan 0.000 0.449 539 I N 2.615 123.225 120.570 0.067 0.000 2.439 539 I HA 0.256 4.426 4.170 -0.000 0.000 0.283 539 I C -0.572 175.489 176.117 -0.094 0.000 1.023 539 I CA -0.722 60.562 61.300 -0.027 0.000 1.100 539 I CB 1.306 39.325 38.000 0.032 0.000 1.238 539 I HN 0.482 nan 8.210 nan 0.000 0.445 540 N N 5.023 123.629 118.700 -0.157 0.000 2.725 540 N HA -0.199 4.541 4.740 -0.000 0.000 0.251 540 N C 1.000 176.470 175.510 -0.067 0.000 1.031 540 N CA 1.385 54.359 53.050 -0.127 0.000 0.720 540 N CB -0.846 37.557 38.487 -0.140 0.000 0.930 540 N HN 1.189 nan 8.380 nan 0.000 0.543 541 G N -1.291 107.483 108.800 -0.042 0.000 2.184 541 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.264 541 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.264 541 G C 0.173 175.066 174.900 -0.011 0.000 0.975 541 G CA 0.516 45.603 45.100 -0.021 0.000 0.642 541 G HN 0.547 nan 8.290 nan 0.000 0.536 542 I N 1.752 122.317 120.570 -0.009 0.000 2.315 542 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 542 I C 0.947 177.074 176.117 0.016 0.000 1.006 542 I CA -0.450 60.850 61.300 0.001 0.000 1.265 542 I CB 1.734 39.732 38.000 -0.002 0.000 1.387 542 I HN 0.132 nan 8.210 nan 0.000 0.475 543 S N 4.730 120.437 115.700 0.013 0.000 2.498 543 S HA 0.097 4.567 4.470 -0.000 0.000 0.281 543 S C 1.165 175.776 174.600 0.019 0.000 1.265 543 S CA -0.591 57.618 58.200 0.015 0.000 1.071 543 S CB 0.818 64.021 63.200 0.005 0.000 0.894 543 S HN 0.446 nan 8.310 nan 0.000 0.491 544 V N 5.904 125.835 119.914 0.028 0.000 2.515 544 V HA -0.121 3.999 4.120 -0.000 0.000 0.250 544 V C 2.625 178.724 176.094 0.008 0.000 1.058 544 V CA 2.029 64.347 62.300 0.030 0.000 1.064 544 V CB -1.265 30.586 31.823 0.046 0.000 0.675 544 V HN 0.981 nan 8.190 nan 0.000 0.461 545 A N 0.326 123.139 122.820 -0.011 0.000 2.067 545 A HA -0.192 4.127 4.320 -0.000 0.000 0.219 545 A C 1.804 179.380 177.584 -0.014 0.000 1.158 545 A CA 1.888 53.908 52.037 -0.028 0.000 0.661 545 A CB -0.678 18.291 19.000 -0.052 0.000 0.801 545 A HN 0.709 nan 8.150 nan 0.000 0.452 546 N N -0.701 117.996 118.700 -0.005 0.000 2.270 546 N HA 0.061 4.801 4.740 -0.000 0.000 0.198 546 N C -0.022 175.490 175.510 0.004 0.000 1.117 546 N CA -0.123 52.926 53.050 -0.001 0.000 0.845 546 N CB 0.292 38.779 38.487 -0.001 0.000 0.980 546 N HN 0.387 nan 8.380 nan 0.000 0.486 547 Q N 0.264 120.069 119.800 0.008 0.000 2.240 547 Q HA 0.319 4.659 4.340 -0.000 0.000 0.260 547 Q C 0.272 176.279 176.000 0.012 0.000 1.018 547 Q CA -0.302 55.508 55.803 0.012 0.000 0.898 547 Q CB 1.251 30.001 28.738 0.019 0.000 1.301 547 Q HN 0.155 nan 8.270 nan 0.000 0.469 548 T N -3.630 110.932 114.554 0.014 0.000 2.945 548 T HA 0.390 4.739 4.350 -0.000 0.000 0.286 548 T C 1.306 176.017 174.700 0.019 0.000 1.025 548 T CA -0.731 61.378 62.100 0.014 0.000 1.039 548 T CB 0.792 69.668 68.868 0.012 0.000 1.068 548 T HN 0.177 nan 8.240 nan 0.000 0.497 549 V N 0.984 120.909 119.914 0.019 0.000 2.324 549 V HA -0.156 3.964 4.120 -0.000 0.000 0.250 549 V C 2.851 178.959 176.094 0.023 0.000 1.060 549 V CA 2.460 64.773 62.300 0.022 0.000 1.042 549 V CB -1.067 30.768 31.823 0.020 0.000 0.650 549 V HN 1.032 nan 8.190 nan 0.000 0.450 550 E N 0.414 120.625 120.200 0.019 0.000 2.058 550 E HA -0.246 4.103 4.350 -0.000 0.000 0.194 550 E C 2.242 178.854 176.600 0.020 0.000 0.997 550 E CA 1.821 58.231 56.400 0.018 0.000 0.801 550 E CB -0.356 29.352 29.700 0.014 0.000 0.746 550 E HN 0.686 nan 8.360 nan 0.000 0.450 551 Q N -0.532 119.279 119.800 0.019 0.000 2.050 551 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 551 Q C 2.274 178.290 176.000 0.026 0.000 0.980 551 Q CA 1.461 57.276 55.803 0.019 0.000 0.840 551 Q CB -0.286 28.462 28.738 0.016 0.000 0.898 551 Q HN 0.278 nan 8.270 nan 0.000 0.424 552 L N 1.030 122.271 121.223 0.031 0.000 2.046 552 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 552 L C 2.438 179.338 176.870 0.049 0.000 1.077 552 L CA 1.841 56.707 54.840 0.044 0.000 0.747 552 L CB -0.618 41.469 42.059 0.047 0.000 0.896 552 L HN 0.239 nan 8.230 nan 0.000 0.432 553 Q N -0.454 119.370 119.800 0.041 0.000 1.975 553 Q HA -0.286 4.054 4.340 -0.000 0.000 0.205 553 Q C 2.302 178.326 176.000 0.040 0.000 0.990 553 Q CA 2.283 58.110 55.803 0.040 0.000 0.845 553 Q CB -0.129 28.628 28.738 0.031 0.000 0.913 553 Q HN 0.496 nan 8.270 nan 0.000 0.420 554 K N 0.123 120.542 120.400 0.031 0.000 2.032 554 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 554 K C 2.246 178.864 176.600 0.030 0.000 1.048 554 K CA 1.699 58.002 56.287 0.027 0.000 0.927 554 K CB -0.299 32.212 32.500 0.020 0.000 0.712 554 K HN 0.347 nan 8.250 nan 0.000 0.441 555 M N 1.104 120.723 119.600 0.030 0.000 2.163 555 M HA -0.287 4.192 4.480 -0.000 0.000 0.258 555 M C 2.068 178.392 176.300 0.040 0.000 1.071 555 M CA 1.817 57.134 55.300 0.028 0.000 1.093 555 M CB -0.259 32.359 32.600 0.030 0.000 1.285 555 M HN 0.152 nan 8.290 nan 0.000 0.420 556 L N -0.367 120.896 121.223 0.068 0.000 2.042 556 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 556 L C 2.624 179.549 176.870 0.092 0.000 1.076 556 L CA 1.613 56.515 54.840 0.104 0.000 0.749 556 L CB -0.480 41.666 42.059 0.144 0.000 0.893 556 L HN 0.367 nan 8.230 nan 0.000 0.432 557 R N -0.456 120.086 120.500 0.070 0.000 2.148 557 R HA -0.107 4.232 4.340 -0.000 0.000 0.223 557 R C 1.865 178.192 176.300 0.045 0.000 1.088 557 R CA 0.977 57.113 56.100 0.061 0.000 0.985 557 R CB -0.081 30.248 30.300 0.048 0.000 0.880 557 R HN 0.498 nan 8.270 nan 0.000 0.451 558 E N 0.145 120.365 120.200 0.032 0.000 2.385 558 E HA 0.040 4.389 4.350 -0.000 0.000 0.194 558 E C 0.288 176.892 176.600 0.007 0.000 1.013 558 E CA 0.024 56.435 56.400 0.018 0.000 0.866 558 E CB 0.209 29.916 29.700 0.012 0.000 0.832 558 E HN 0.241 nan 8.360 nan 0.000 0.500 559 M N 1.680 121.283 119.600 0.006 0.000 2.245 559 M HA 0.103 4.583 4.480 -0.000 0.000 0.344 559 M C 0.215 176.498 176.300 -0.028 0.000 1.170 559 M CA 0.663 55.948 55.300 -0.025 0.000 1.135 559 M CB 0.473 33.043 32.600 -0.049 0.000 1.574 559 M HN -0.202 nan 8.290 nan 0.000 0.452 560 R N 1.281 121.749 120.500 -0.053 0.000 2.740 560 R HA 0.789 5.129 4.340 -0.000 0.000 0.273 560 R C -0.077 176.169 176.300 -0.090 0.000 0.998 560 R CA -0.085 55.983 56.100 -0.053 0.000 0.900 560 R CB 1.708 31.991 30.300 -0.027 0.000 1.223 560 R HN 0.960 nan 8.270 nan 0.000 0.466 561 G N 0.579 109.319 108.800 -0.099 0.000 2.466 561 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 561 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 561 G C -0.801 173.981 174.900 -0.197 0.000 1.237 561 G CA -0.084 44.946 45.100 -0.116 0.000 0.954 561 G HN 0.567 nan 8.290 nan 0.000 0.580 562 S N -0.044 115.540 115.700 -0.193 0.000 2.528 562 S HA 0.615 5.085 4.470 -0.000 0.000 0.277 562 S C 0.259 174.645 174.600 -0.356 0.000 1.297 562 S CA -0.319 57.727 58.200 -0.257 0.000 1.052 562 S CB -0.245 62.852 63.200 -0.171 0.000 0.917 562 S HN 0.673 nan 8.310 nan 0.000 0.492 563 I N 4.308 124.539 120.570 -0.564 0.000 2.418 563 I HA 0.283 4.452 4.170 -0.000 0.000 0.287 563 I C -0.305 175.441 176.117 -0.618 0.000 1.008 563 I CA -0.484 60.408 61.300 -0.680 0.000 1.104 563 I CB 2.291 39.698 38.000 -0.989 0.000 1.264 563 I HN 0.455 nan 8.210 nan 0.000 0.438 564 T N 6.096 120.350 114.554 -0.500 0.000 2.792 564 T HA 0.567 4.917 4.350 -0.000 0.000 0.280 564 T C -0.670 173.822 174.700 -0.346 0.000 0.990 564 T CA -0.318 61.596 62.100 -0.311 0.000 0.960 564 T CB 0.683 69.461 68.868 -0.149 0.000 0.939 564 T HN 0.091 nan 8.240 nan 0.000 0.439 565 F N 2.349 122.336 119.950 0.062 0.000 2.436 565 F HA 0.491 5.018 4.527 -0.000 0.000 0.340 565 F C 0.621 176.453 175.800 0.053 0.000 1.113 565 F CA -1.118 56.923 58.000 0.068 0.000 1.022 565 F CB 1.452 40.515 39.000 0.104 0.000 1.128 565 F HN 0.255 nan 8.300 nan 0.000 0.466 566 K N 5.890 126.427 120.400 0.229 0.000 2.264 566 K HA 0.612 4.932 4.320 -0.000 0.000 0.277 566 K C -0.923 175.764 176.600 0.144 0.000 1.067 566 K CA -0.306 56.065 56.287 0.141 0.000 0.900 566 K CB 0.470 33.024 32.500 0.090 0.000 1.124 566 K HN 0.791 nan 8.250 nan 0.000 0.469 567 I N 0.277 120.921 120.570 0.123 0.000 3.002 567 I HA 0.499 4.669 4.170 -0.000 0.000 0.310 567 I C -1.042 175.121 176.117 0.076 0.000 1.087 567 I CA -1.258 60.100 61.300 0.097 0.000 1.017 567 I CB 2.214 40.267 38.000 0.089 0.000 1.226 567 I HN 0.116 nan 8.210 nan 0.000 0.443 568 V N 4.213 124.169 119.914 0.071 0.000 2.293 568 V HA 0.372 4.492 4.120 -0.000 0.000 0.275 568 V C -2.104 174.031 176.094 0.069 0.000 1.021 568 V CA -1.510 60.830 62.300 0.066 0.000 0.815 568 V CB 0.878 32.743 31.823 0.071 0.000 1.025 568 V HN 0.661 nan 8.190 nan 0.000 0.448 569 P HA 0.061 nan 4.420 nan 0.000 0.266 569 P C 0.663 178.013 177.300 0.084 0.000 1.195 569 P CA 0.212 63.357 63.100 0.074 0.000 0.768 569 P CB 1.231 32.960 31.700 0.048 0.000 0.838 570 S N 1.451 117.229 115.700 0.129 0.000 2.483 570 S HA 0.054 4.524 4.470 -0.000 0.000 0.221 570 S C 0.464 175.111 174.600 0.078 0.000 1.030 570 S CA 0.085 58.349 58.200 0.106 0.000 0.925 570 S CB -0.516 62.758 63.200 0.123 0.000 0.795 570 S HN 0.338 nan 8.310 nan 0.000 0.511 571 Y N 2.605 122.859 120.300 -0.075 0.000 2.313 571 Y HA 0.702 5.252 4.550 -0.000 0.000 0.332 571 Y C 0.629 176.495 175.900 -0.058 0.000 1.071 571 Y CA -0.856 57.194 58.100 -0.083 0.000 1.169 571 Y CB 0.718 39.042 38.460 -0.227 0.000 1.192 571 Y HN 0.012 nan 8.280 nan 0.000 0.487 572 R N 2.342 122.931 120.500 0.147 0.000 2.621 572 R HA 0.348 4.688 4.340 -0.000 0.000 0.284 572 R C -0.956 175.381 176.300 0.062 0.000 0.998 572 R CA -0.972 55.144 56.100 0.027 0.000 0.895 572 R CB 1.999 32.273 30.300 -0.043 0.000 1.195 572 R HN 0.764 nan 8.270 nan 0.000 0.450 573 E N 2.078 122.195 120.200 -0.138 0.000 2.231 573 E HA 0.500 4.849 4.350 -0.000 0.000 0.277 573 E C -0.586 175.846 176.600 -0.280 0.000 0.999 573 E CA -0.279 56.111 56.400 -0.017 0.000 0.827 573 E CB 1.116 30.814 29.700 -0.004 0.000 1.101 573 E HN 0.197 nan 8.360 nan 0.000 0.393 574 F N 0.000 119.952 119.950 0.003 0.000 2.286 574 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 574 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 574 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 574 F HN 0.000 nan 8.300 nan 0.000 0.574