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 1f7q_1_C DATA FIRST_RESID 401 DATA SEQUENCE MIIEGDGILD KRSEDAGYDL LAAKEIHLLP GEVKVIPTGV KLMLPKGYWG DATA SEQUENCE LIIGKSSIGS KGLDVLGGVI DEGYRGEIGV IMINVSRKSI TLMERQKIAQ DATA SEQUENCE LIILPCKHEV LEQGK 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 401 M HA 0.000 nan 4.480 nan 0.000 0.227 401 M C 0.000 176.244 176.300 -0.094 0.000 1.140 401 M CA 0.000 55.240 55.300 -0.100 0.000 0.988 401 M CB 0.000 32.506 32.600 -0.156 0.000 1.302 402 I N 5.801 126.326 120.570 -0.074 0.000 2.441 402 I HA 0.510 4.679 4.170 -0.001 0.000 0.287 402 I C 0.106 176.179 176.117 -0.073 0.000 1.049 402 I CA -0.199 61.063 61.300 -0.063 0.000 1.381 402 I CB 0.444 38.417 38.000 -0.045 0.000 1.409 402 I HN 0.762 nan 8.210 nan 0.000 0.523 403 I N 2.328 122.856 120.570 -0.070 0.000 3.279 403 I HA 0.690 4.860 4.170 -0.001 0.000 0.315 403 I C -0.860 175.226 176.117 -0.051 0.000 1.187 403 I CA -0.858 60.401 61.300 -0.069 0.000 0.953 403 I CB 2.762 40.708 38.000 -0.090 0.000 1.279 403 I HN 0.489 nan 8.210 nan 0.000 0.465 404 E N 0.938 121.111 120.200 -0.045 0.000 2.294 404 E HA 0.600 4.950 4.350 -0.001 0.000 0.272 404 E C -0.744 175.839 176.600 -0.029 0.000 0.896 404 E CA -0.376 56.002 56.400 -0.036 0.000 0.802 404 E CB 1.838 31.515 29.700 -0.037 0.000 1.267 404 E HN 1.250 nan 8.360 nan 0.000 0.406 405 G N 2.836 111.621 108.800 -0.025 0.000 2.392 405 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.677 405 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.677 405 G C -0.530 174.359 174.900 -0.018 0.000 1.334 405 G CA -0.179 44.910 45.100 -0.018 0.000 0.961 405 G HN 0.599 nan 8.290 nan 0.000 0.616 406 D N -0.727 119.666 120.400 -0.012 0.000 2.462 406 D HA 0.222 4.861 4.640 -0.001 0.000 0.221 406 D C 1.415 177.712 176.300 -0.005 0.000 1.173 406 D CA 0.650 54.645 54.000 -0.010 0.000 0.831 406 D CB 0.378 41.174 40.800 -0.007 0.000 1.001 406 D HN 1.008 nan 8.370 nan 0.000 0.499 407 G N 0.919 109.716 108.800 -0.005 0.000 3.314 407 G HA2 0.304 4.263 3.960 -0.001 0.000 0.238 407 G HA3 0.304 4.263 3.960 -0.001 0.000 0.238 407 G C 0.266 175.168 174.900 0.004 0.000 1.184 407 G CA -0.191 44.910 45.100 0.001 0.000 0.806 407 G HN 0.378 nan 8.290 nan 0.000 0.536 408 I N -0.280 120.290 120.570 -0.000 0.000 2.769 408 I HA 0.584 4.753 4.170 -0.001 0.000 0.298 408 I C -1.438 174.691 176.117 0.020 0.000 1.128 408 I CA -1.301 60.003 61.300 0.008 0.000 1.031 408 I CB 2.394 40.377 38.000 -0.028 0.000 1.235 408 I HN -0.204 nan 8.210 nan 0.000 0.423 409 L N 5.236 126.497 121.223 0.063 0.000 2.342 409 L HA 0.509 4.848 4.340 -0.001 0.000 0.271 409 L C -0.298 176.671 176.870 0.164 0.000 1.008 409 L CA -0.929 53.957 54.840 0.077 0.000 0.818 409 L CB 1.624 43.717 42.059 0.057 0.000 1.296 409 L HN 0.548 nan 8.230 nan 0.000 0.427 410 D N 1.799 122.279 120.400 0.132 0.000 2.354 410 D HA 0.147 4.787 4.640 -0.001 0.000 0.238 410 D C -0.323 176.069 176.300 0.153 0.000 1.250 410 D CA 0.361 54.479 54.000 0.197 0.000 0.911 410 D CB 0.998 41.857 40.800 0.099 0.000 1.163 410 D HN 0.475 nan 8.370 nan 0.000 0.456 411 K N -0.437 120.013 120.400 0.082 0.000 2.477 411 K HA 0.550 4.870 4.320 -0.001 0.000 0.255 411 K C -0.434 176.115 176.600 -0.086 0.000 0.952 411 K CA -0.933 55.294 56.287 -0.101 0.000 0.826 411 K CB 2.073 34.330 32.500 -0.406 0.000 1.331 411 K HN 0.139 nan 8.250 nan 0.000 0.437 412 R N 0.503 120.951 120.500 -0.086 0.000 2.726 412 R HA 0.120 4.459 4.340 -0.001 0.000 0.272 412 R C 0.790 177.039 176.300 -0.085 0.000 1.097 412 R CA -0.218 55.844 56.100 -0.063 0.000 1.198 412 R CB 0.391 30.659 30.300 -0.053 0.000 1.114 412 R HN 0.713 nan 8.270 nan 0.000 0.550 413 S N 1.159 116.824 115.700 -0.059 0.000 2.423 413 S HA -0.101 4.369 4.470 -0.001 0.000 0.231 413 S C 1.214 175.775 174.600 -0.065 0.000 1.014 413 S CA 1.255 59.420 58.200 -0.059 0.000 0.965 413 S CB -0.057 63.122 63.200 -0.036 0.000 0.785 413 S HN 0.510 nan 8.310 nan 0.000 0.495 414 E N 1.318 121.482 120.200 -0.059 0.000 2.285 414 E HA 0.048 4.397 4.350 -0.001 0.000 0.194 414 E C -0.173 176.384 176.600 -0.071 0.000 0.997 414 E CA 0.444 56.812 56.400 -0.054 0.000 0.845 414 E CB -0.074 29.601 29.700 -0.042 0.000 0.782 414 E HN 0.377 nan 8.360 nan 0.000 0.491 415 D N -0.421 119.921 120.400 -0.098 0.000 2.302 415 D HA 0.236 4.875 4.640 -0.001 0.000 0.248 415 D C 0.634 176.835 176.300 -0.166 0.000 1.094 415 D CA 0.070 53.995 54.000 -0.126 0.000 0.897 415 D CB 1.625 42.336 40.800 -0.147 0.000 1.200 415 D HN 0.056 nan 8.370 nan 0.000 0.429 416 A N 1.942 124.672 122.820 -0.150 0.000 1.984 416 A HA 0.355 4.675 4.320 -0.001 0.000 0.214 416 A C 1.057 178.505 177.584 -0.227 0.000 1.173 416 A CA 1.059 53.002 52.037 -0.156 0.000 0.673 416 A CB 0.008 18.948 19.000 -0.101 0.000 0.830 416 A HN 0.524 nan 8.150 nan 0.000 0.453 417 G N -2.349 106.304 108.800 -0.244 0.000 2.658 417 G HA2 0.541 4.500 3.960 -0.001 0.000 0.292 417 G HA3 0.541 4.500 3.960 -0.001 0.000 0.292 417 G C -1.300 173.389 174.900 -0.351 0.000 1.320 417 G CA -0.651 44.290 45.100 -0.265 0.000 0.933 417 G HN 0.097 nan 8.290 nan 0.000 0.476 418 Y N 0.259 120.530 120.300 -0.048 0.000 2.323 418 Y HA 0.309 4.858 4.550 -0.001 0.000 0.331 418 Y C 0.231 176.113 175.900 -0.030 0.000 1.092 418 Y CA -0.706 57.372 58.100 -0.037 0.000 1.150 418 Y CB 1.299 39.736 38.460 -0.038 0.000 1.200 418 Y HN 0.255 nan 8.280 nan 0.000 0.472 419 D N 2.674 123.139 120.400 0.110 0.000 2.351 419 D HA 0.199 4.839 4.640 -0.001 0.000 0.251 419 D C -0.761 175.577 176.300 0.063 0.000 1.137 419 D CA -0.042 53.994 54.000 0.059 0.000 0.879 419 D CB 1.125 41.944 40.800 0.032 0.000 1.181 419 D HN 0.225 nan 8.370 nan 0.000 0.448 420 L N 2.858 124.106 121.223 0.043 0.000 2.325 420 L HA 0.353 4.693 4.340 -0.001 0.000 0.279 420 L C -0.410 176.471 176.870 0.019 0.000 1.054 420 L CA -0.608 54.251 54.840 0.031 0.000 0.804 420 L CB 1.164 43.239 42.059 0.028 0.000 1.200 420 L HN 0.192 nan 8.230 nan 0.000 0.436 421 L N 2.470 123.702 121.223 0.014 0.000 2.346 421 L HA 0.710 5.050 4.340 -0.001 0.000 0.274 421 L C 0.061 176.933 176.870 0.003 0.000 1.007 421 L CA -0.607 54.237 54.840 0.006 0.000 0.818 421 L CB 1.645 43.707 42.059 0.005 0.000 1.284 421 L HN 0.689 nan 8.230 nan 0.000 0.424 422 A N 2.144 124.962 122.820 -0.004 0.000 2.492 422 A HA 0.507 4.826 4.320 -0.001 0.000 0.254 422 A C 1.184 178.764 177.584 -0.007 0.000 1.091 422 A CA 0.424 52.456 52.037 -0.008 0.000 0.768 422 A CB 0.219 19.208 19.000 -0.019 0.000 1.028 422 A HN 0.991 nan 8.150 nan 0.000 0.498 423 A N 2.980 125.798 122.820 -0.003 0.000 1.930 423 A HA 0.084 4.404 4.320 -0.001 0.000 0.217 423 A C 1.105 178.686 177.584 -0.006 0.000 1.175 423 A CA 1.820 53.856 52.037 -0.002 0.000 0.627 423 A CB -0.248 18.754 19.000 0.003 0.000 0.815 423 A HN 0.925 nan 8.150 nan 0.000 0.443 424 K N -0.912 119.481 120.400 -0.011 0.000 2.495 424 K HA 0.547 4.867 4.320 -0.001 0.000 0.268 424 K C -0.843 175.735 176.600 -0.037 0.000 1.008 424 K CA -0.811 55.466 56.287 -0.016 0.000 0.882 424 K CB 1.147 33.643 32.500 -0.006 0.000 1.443 424 K HN 0.033 nan 8.250 nan 0.000 0.447 425 E N 1.370 121.541 120.200 -0.049 0.000 2.415 425 E HA 0.075 4.425 4.350 -0.001 0.000 0.263 425 E C -0.668 175.838 176.600 -0.156 0.000 0.995 425 E CA -0.309 56.024 56.400 -0.111 0.000 0.915 425 E CB 0.499 30.138 29.700 -0.101 0.000 0.951 425 E HN 0.345 nan 8.360 nan 0.000 0.449 426 I N 4.411 124.836 120.570 -0.241 0.000 2.608 426 I HA 0.263 4.433 4.170 -0.001 0.000 0.295 426 I C -0.561 175.343 176.117 -0.355 0.000 1.049 426 I CA -0.654 60.525 61.300 -0.201 0.000 1.063 426 I CB 1.760 39.708 38.000 -0.087 0.000 1.248 426 I HN 0.625 nan 8.210 nan 0.000 0.424 427 H N 6.186 125.260 119.070 0.006 0.000 2.646 427 H HA 0.468 5.023 4.556 -0.001 0.000 0.328 427 H C -0.823 174.508 175.328 0.005 0.000 0.998 427 H CA -0.499 55.552 56.048 0.005 0.000 1.225 427 H CB 2.418 32.183 29.762 0.005 0.000 1.457 427 H HN 0.333 nan 8.280 nan 0.000 0.505 428 L N 5.008 126.288 121.223 0.096 0.000 2.265 428 L HA 0.293 4.633 4.340 -0.001 0.000 0.289 428 L C 0.467 177.372 176.870 0.058 0.000 1.033 428 L CA -0.478 54.398 54.840 0.060 0.000 0.814 428 L CB 1.171 43.249 42.059 0.032 0.000 1.203 428 L HN 0.307 nan 8.230 nan 0.000 0.423 429 L N 4.504 125.756 121.223 0.048 0.000 2.468 429 L HA 0.238 4.577 4.340 -0.001 0.000 0.253 429 L C -2.005 174.880 176.870 0.025 0.000 1.237 429 L CA -1.615 53.245 54.840 0.033 0.000 0.823 429 L CB 0.068 42.141 42.059 0.024 0.000 1.124 429 L HN 0.328 nan 8.230 nan 0.000 0.504 430 P HA 0.069 nan 4.420 nan 0.000 0.271 430 P C 0.510 177.818 177.300 0.013 0.000 1.220 430 P CA 0.737 63.846 63.100 0.015 0.000 0.768 430 P CB 0.817 32.524 31.700 0.012 0.000 0.848 431 G N 1.765 110.573 108.800 0.013 0.000 2.189 431 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.267 431 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.267 431 G C 0.287 175.194 174.900 0.012 0.000 0.975 431 G CA -0.029 45.077 45.100 0.011 0.000 0.644 431 G HN 0.592 nan 8.290 nan 0.000 0.537 432 E N 0.023 120.232 120.200 0.015 0.000 2.383 432 E HA 0.457 4.806 4.350 -0.001 0.000 0.264 432 E C 0.020 176.629 176.600 0.015 0.000 1.050 432 E CA -0.410 56.000 56.400 0.016 0.000 0.896 432 E CB 0.888 30.601 29.700 0.021 0.000 0.982 432 E HN 0.130 nan 8.360 nan 0.000 0.424 433 V N 4.538 124.461 119.914 0.014 0.000 2.483 433 V HA 0.429 4.549 4.120 -0.001 0.000 0.295 433 V C -0.131 175.971 176.094 0.013 0.000 1.035 433 V CA -0.508 61.799 62.300 0.012 0.000 0.896 433 V CB 1.662 33.491 31.823 0.010 0.000 0.986 433 V HN 0.630 nan 8.190 nan 0.000 0.447 434 K N 2.500 122.907 120.400 0.012 0.000 2.523 434 K HA 0.608 4.928 4.320 -0.001 0.000 0.257 434 K C -1.675 174.932 176.600 0.011 0.000 0.932 434 K CA -0.722 55.573 56.287 0.013 0.000 0.812 434 K CB 2.831 35.340 32.500 0.015 0.000 1.326 434 K HN 0.405 nan 8.250 nan 0.000 0.433 435 V N 4.827 124.748 119.914 0.012 0.000 2.334 435 V HA 0.296 4.415 4.120 -0.001 0.000 0.267 435 V C 0.103 176.204 176.094 0.013 0.000 1.040 435 V CA -0.560 61.748 62.300 0.012 0.000 0.866 435 V CB 0.370 32.201 31.823 0.014 0.000 1.019 435 V HN 0.579 nan 8.190 nan 0.000 0.468 436 I N 8.728 129.304 120.570 0.010 0.000 2.371 436 I HA 0.294 4.464 4.170 -0.001 0.000 0.290 436 I C -1.859 174.266 176.117 0.013 0.000 1.028 436 I CA -1.662 59.642 61.300 0.007 0.000 1.345 436 I CB 1.617 39.617 38.000 0.001 0.000 1.407 436 I HN 0.410 nan 8.210 nan 0.000 0.501 437 P HA 0.123 nan 4.420 nan 0.000 0.284 437 P C 0.212 177.522 177.300 0.016 0.000 1.253 437 P CA -0.282 62.831 63.100 0.021 0.000 0.800 437 P CB 1.442 33.154 31.700 0.019 0.000 0.961 438 T N -2.259 112.309 114.554 0.023 0.000 2.990 438 T HA 0.278 4.627 4.350 -0.001 0.000 0.250 438 T C 1.287 175.996 174.700 0.014 0.000 1.041 438 T CA 0.671 62.782 62.100 0.017 0.000 1.010 438 T CB -0.743 68.138 68.868 0.022 0.000 1.003 438 T HN 0.614 nan 8.240 nan 0.000 0.499 439 G N 1.369 110.179 108.800 0.018 0.000 2.147 439 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.244 439 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.244 439 G C 0.092 174.995 174.900 0.006 0.000 1.005 439 G CA 0.341 45.447 45.100 0.010 0.000 0.713 439 G HN 1.660 nan 8.290 nan 0.000 0.515 440 V N -3.437 116.485 119.914 0.014 0.000 2.680 440 V HA 0.914 5.034 4.120 -0.001 0.000 0.309 440 V C -0.224 175.878 176.094 0.013 0.000 1.052 440 V CA -1.525 60.778 62.300 0.004 0.000 0.908 440 V CB 1.947 33.768 31.823 -0.003 0.000 1.001 440 V HN 0.250 nan 8.190 nan 0.000 0.431 441 K N 4.371 124.765 120.400 -0.011 0.000 2.259 441 K HA 0.781 5.101 4.320 -0.001 0.000 0.252 441 K C -1.352 175.232 176.600 -0.026 0.000 0.936 441 K CA -0.683 55.589 56.287 -0.025 0.000 0.810 441 K CB 2.425 34.890 32.500 -0.059 0.000 1.143 441 K HN 0.697 nan 8.250 nan 0.000 0.427 442 L N 2.102 123.319 121.223 -0.011 0.000 2.341 442 L HA 0.564 4.904 4.340 -0.001 0.000 0.267 442 L C -0.728 176.133 176.870 -0.014 0.000 1.009 442 L CA -1.053 53.779 54.840 -0.014 0.000 0.819 442 L CB 1.944 44.012 42.059 0.014 0.000 1.323 442 L HN 0.561 nan 8.230 nan 0.000 0.425 443 M N 3.198 122.783 119.600 -0.025 0.000 2.066 443 M HA 0.410 4.890 4.480 -0.001 0.000 0.264 443 M C -1.292 175.002 176.300 -0.009 0.000 0.886 443 M CA -0.138 55.153 55.300 -0.015 0.000 0.810 443 M CB 0.519 33.103 32.600 -0.027 0.000 1.451 443 M HN 0.351 nan 8.290 nan 0.000 0.373 444 L N 5.627 126.865 121.223 0.025 0.000 2.456 444 L HA 0.350 4.690 4.340 -0.001 0.000 0.272 444 L C -1.621 175.278 176.870 0.050 0.000 1.189 444 L CA -1.622 53.239 54.840 0.035 0.000 0.846 444 L CB 0.074 42.191 42.059 0.097 0.000 1.111 444 L HN 0.441 nan 8.230 nan 0.000 0.475 445 P HA 0.005 nan 4.420 nan 0.000 0.268 445 P C -1.057 176.356 177.300 0.189 0.000 1.208 445 P CA -0.260 62.873 63.100 0.055 0.000 0.777 445 P CB 0.445 32.102 31.700 -0.071 0.000 0.875 446 K N 1.145 121.642 120.400 0.161 0.000 2.436 446 K HA 0.324 4.644 4.320 -0.001 0.000 0.282 446 K C 1.280 178.011 176.600 0.219 0.000 1.044 446 K CA 0.959 57.338 56.287 0.154 0.000 1.028 446 K CB -0.449 32.108 32.500 0.095 0.000 0.919 446 K HN 0.829 nan 8.250 nan 0.000 0.474 447 G N 1.977 110.871 108.800 0.156 0.000 2.184 447 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.206 447 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.206 447 G C -0.716 174.123 174.900 -0.103 0.000 0.995 447 G CA -0.498 44.614 45.100 0.020 0.000 0.651 447 G HN 0.488 nan 8.290 nan 0.000 0.511 448 Y N -0.042 120.335 120.300 0.128 0.000 2.598 448 Y HA 0.784 5.333 4.550 -0.001 0.000 0.340 448 Y C 0.353 176.405 175.900 0.254 0.000 1.038 448 Y CA -1.113 57.091 58.100 0.173 0.000 1.100 448 Y CB 1.108 39.612 38.460 0.073 0.000 1.281 448 Y HN 0.375 nan 8.280 nan 0.000 0.488 449 W N -0.300 121.118 121.300 0.196 0.000 2.975 449 W HA 0.828 5.489 4.660 0.001 0.000 0.342 449 W C -1.132 175.459 176.519 0.120 0.000 1.168 449 W CA -2.076 55.339 57.345 0.117 0.000 1.141 449 W CB 1.461 30.959 29.460 0.062 0.000 1.445 449 W HN 0.784 nan 8.180 nan 0.000 0.560 450 G N 2.365 111.215 108.800 0.084 0.000 2.370 450 G HA2 0.492 4.451 3.960 -0.001 0.000 0.317 450 G HA3 0.492 4.451 3.960 -0.001 0.000 0.317 450 G C -1.959 172.836 174.900 -0.176 0.000 1.162 450 G CA -0.773 44.252 45.100 -0.125 0.000 0.922 450 G HN 0.473 nan 8.290 nan 0.000 0.454 451 L N 3.730 124.686 121.223 -0.444 0.000 2.264 451 L HA 0.601 4.940 4.340 -0.001 0.000 0.289 451 L C -0.271 176.550 176.870 -0.081 0.000 1.044 451 L CA -0.720 53.951 54.840 -0.281 0.000 0.807 451 L CB 0.819 42.592 42.059 -0.477 0.000 1.192 451 L HN 0.413 nan 8.230 nan 0.000 0.425 452 I N 6.827 127.406 120.570 0.015 0.000 2.315 452 I HA 0.407 4.576 4.170 -0.001 0.000 0.291 452 I C -0.261 175.868 176.117 0.021 0.000 1.006 452 I CA -0.169 61.140 61.300 0.015 0.000 1.265 452 I CB 1.224 39.239 38.000 0.025 0.000 1.387 452 I HN 0.611 nan 8.210 nan 0.000 0.475 453 I N 4.312 124.886 120.570 0.007 0.000 2.802 453 I HA 0.529 4.699 4.170 -0.001 0.000 0.298 453 I C 0.476 176.596 176.117 0.005 0.000 1.176 453 I CA -0.460 60.845 61.300 0.010 0.000 1.025 453 I CB 2.015 40.017 38.000 0.002 0.000 1.243 453 I HN 0.611 nan 8.210 nan 0.000 0.424 454 G N 4.452 113.256 108.800 0.007 0.000 2.716 454 G HA2 0.215 4.174 3.960 -0.001 0.000 0.251 454 G HA3 0.215 4.174 3.960 -0.001 0.000 0.251 454 G C -0.821 174.078 174.900 -0.001 0.000 1.224 454 G CA -0.364 44.738 45.100 0.004 0.000 0.891 454 G HN 0.623 nan 8.290 nan 0.000 0.561 455 K N -0.223 120.176 120.400 -0.002 0.000 2.244 455 K HA 0.261 4.580 4.320 -0.001 0.000 0.260 455 K C 1.450 178.048 176.600 -0.004 0.000 0.951 455 K CA -0.096 56.188 56.287 -0.005 0.000 0.826 455 K CB 1.881 34.378 32.500 -0.005 0.000 1.108 455 K HN 0.543 nan 8.250 nan 0.000 0.433 456 S N 0.843 116.539 115.700 -0.006 0.000 2.392 456 S HA -0.247 4.222 4.470 -0.001 0.000 0.232 456 S C 2.057 176.655 174.600 -0.003 0.000 1.041 456 S CA 1.953 60.150 58.200 -0.004 0.000 1.026 456 S CB -0.226 62.970 63.200 -0.005 0.000 0.845 456 S HN 0.599 nan 8.310 nan 0.000 0.465 457 S N 2.122 117.820 115.700 -0.004 0.000 2.359 457 S HA -0.100 4.370 4.470 -0.001 0.000 0.224 457 S C 1.878 176.476 174.600 -0.002 0.000 1.035 457 S CA 1.520 59.718 58.200 -0.004 0.000 1.018 457 S CB -0.746 62.452 63.200 -0.005 0.000 0.876 457 S HN 0.805 nan 8.310 nan 0.000 0.448 458 I N -1.289 119.279 120.570 -0.002 0.000 3.427 458 I HA 0.354 4.523 4.170 -0.001 0.000 0.288 458 I C 2.097 178.214 176.117 0.000 0.000 1.249 458 I CA 0.835 62.134 61.300 -0.002 0.000 1.421 458 I CB -0.704 37.294 38.000 -0.003 0.000 1.086 458 I HN 0.280 nan 8.210 nan 0.000 0.448 459 G N 1.776 110.576 108.800 0.000 0.000 2.408 459 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.217 459 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.217 459 G C 1.643 176.545 174.900 0.002 0.000 1.150 459 G CA 0.879 45.980 45.100 0.002 0.000 0.776 459 G HN 0.579 nan 8.290 nan 0.000 0.542 460 S N -0.047 115.654 115.700 0.001 0.000 2.595 460 S HA 0.080 4.549 4.470 -0.001 0.000 0.235 460 S C 1.438 176.040 174.600 0.002 0.000 0.974 460 S CA 0.749 58.950 58.200 0.001 0.000 0.942 460 S CB -0.035 63.166 63.200 0.000 0.000 0.766 460 S HN 0.458 nan 8.310 nan 0.000 0.536 461 K N 0.601 121.003 120.400 0.003 0.000 2.414 461 K HA 0.352 4.671 4.320 -0.001 0.000 0.204 461 K C 0.839 177.442 176.600 0.005 0.000 1.026 461 K CA 0.187 56.477 56.287 0.004 0.000 1.108 461 K CB 0.508 33.010 32.500 0.003 0.000 0.855 461 K HN 0.393 nan 8.250 nan 0.000 0.517 462 G N 1.948 110.751 108.800 0.005 0.000 2.182 462 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.248 462 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.248 462 G C -0.266 174.637 174.900 0.006 0.000 1.042 462 G CA -0.227 44.877 45.100 0.006 0.000 0.775 462 G HN 0.211 nan 8.290 nan 0.000 0.501 463 L N 0.759 121.985 121.223 0.005 0.000 2.316 463 L HA 0.443 4.782 4.340 -0.001 0.000 0.280 463 L C -0.645 176.228 176.870 0.006 0.000 1.006 463 L CA -0.918 53.925 54.840 0.005 0.000 0.836 463 L CB 1.626 43.687 42.059 0.004 0.000 1.221 463 L HN 0.104 nan 8.230 nan 0.000 0.418 464 D N 2.776 123.180 120.400 0.007 0.000 2.274 464 D HA 0.279 4.919 4.640 -0.001 0.000 0.239 464 D C -0.647 175.658 176.300 0.009 0.000 1.104 464 D CA -0.198 53.807 54.000 0.008 0.000 0.840 464 D CB 2.049 42.854 40.800 0.008 0.000 1.100 464 D HN 0.018 nan 8.370 nan 0.000 0.477 465 V N 5.379 125.298 119.914 0.009 0.000 2.406 465 V HA 0.199 4.319 4.120 -0.001 0.000 0.272 465 V C 0.361 176.464 176.094 0.014 0.000 1.043 465 V CA -0.641 61.665 62.300 0.011 0.000 0.915 465 V CB 1.126 32.955 31.823 0.011 0.000 0.988 465 V HN 0.444 nan 8.190 nan 0.000 0.466 466 L N 5.399 126.630 121.223 0.014 0.000 2.312 466 L HA 0.379 4.719 4.340 -0.001 0.000 0.287 466 L C 1.356 178.239 176.870 0.023 0.000 1.091 466 L CA -0.292 54.557 54.840 0.016 0.000 0.846 466 L CB 0.091 42.157 42.059 0.012 0.000 1.219 466 L HN 0.827 nan 8.230 nan 0.000 0.439 467 G N 2.897 111.716 108.800 0.032 0.000 2.707 467 G HA2 0.085 4.045 3.960 -0.001 0.000 0.275 467 G HA3 0.085 4.045 3.960 -0.001 0.000 0.275 467 G C 0.444 175.376 174.900 0.055 0.000 0.494 467 G CA 0.180 45.311 45.100 0.051 0.000 1.110 467 G HN 0.809 nan 8.290 nan 0.000 0.236 468 G N 0.310 109.151 108.800 0.068 0.000 2.461 468 G HA2 0.593 4.552 3.960 -0.001 0.000 0.323 468 G HA3 0.593 4.552 3.960 -0.001 0.000 0.323 468 G C -0.759 174.221 174.900 0.134 0.000 1.229 468 G CA -0.594 44.543 45.100 0.061 0.000 0.941 468 G HN 0.870 nan 8.290 nan 0.000 0.477 469 V N 3.616 123.602 119.914 0.121 0.000 2.370 469 V HA 0.352 4.471 4.120 -0.001 0.000 0.283 469 V C -0.382 175.780 176.094 0.113 0.000 1.023 469 V CA -0.858 61.579 62.300 0.229 0.000 0.857 469 V CB 1.395 33.278 31.823 0.101 0.000 0.985 469 V HN 0.535 nan 8.190 nan 0.000 0.443 470 I N 4.031 124.717 120.570 0.193 0.000 2.328 470 I HA 0.358 4.528 4.170 -0.001 0.000 0.287 470 I C 0.364 176.591 176.117 0.184 0.000 1.012 470 I CA -0.423 60.923 61.300 0.077 0.000 1.195 470 I CB 1.038 39.090 38.000 0.086 0.000 1.350 470 I HN 0.565 nan 8.210 nan 0.000 0.464 471 D N 5.002 125.471 120.400 0.116 0.000 2.382 471 D HA -0.015 4.625 4.640 -0.001 0.000 0.240 471 D C 1.152 177.571 176.300 0.198 0.000 1.146 471 D CA -0.041 54.053 54.000 0.156 0.000 0.897 471 D CB 1.786 42.648 40.800 0.104 0.000 1.197 471 D HN 0.551 nan 8.370 nan 0.000 0.432 472 E N 1.417 121.719 120.200 0.171 0.000 2.077 472 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 472 E C 1.780 178.452 176.600 0.120 0.000 0.989 472 E CA 1.151 57.642 56.400 0.151 0.000 0.800 472 E CB -0.157 29.617 29.700 0.124 0.000 0.746 472 E HN 0.630 nan 8.360 nan 0.000 0.452 473 G N -0.144 108.718 108.800 0.103 0.000 2.484 473 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.218 473 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.218 473 G C 0.464 175.430 174.900 0.110 0.000 1.130 473 G CA -0.042 45.107 45.100 0.081 0.000 0.784 473 G HN 0.377 nan 8.290 nan 0.000 0.543 474 Y N 0.933 121.248 120.300 0.026 0.000 2.805 474 Y HA 0.195 4.744 4.550 -0.001 0.000 0.331 474 Y C 1.409 177.319 175.900 0.016 0.000 1.241 474 Y CA 0.017 58.130 58.100 0.022 0.000 1.546 474 Y CB 0.655 39.136 38.460 0.034 0.000 1.248 474 Y HN -0.057 nan 8.280 nan 0.000 0.559 475 R N 3.786 123.945 120.500 -0.569 0.000 2.476 475 R HA 0.287 4.627 4.340 -0.001 0.000 0.276 475 R C 0.621 176.560 176.300 -0.602 0.000 0.941 475 R CA 0.266 56.094 56.100 -0.454 0.000 1.088 475 R CB 0.466 30.633 30.300 -0.222 0.000 1.216 475 R HN 0.817 nan 8.270 nan 0.000 0.533 476 G N 0.000 108.086 108.800 -1.190 0.000 2.508 476 G HA2 0.215 4.174 3.960 -0.001 0.000 0.278 476 G HA3 0.215 4.174 3.960 -0.001 0.000 0.278 476 G C -0.664 174.029 174.900 -0.346 0.000 1.389 476 G CA -0.510 44.200 45.100 -0.650 0.000 1.050 476 G HN 0.307 nan 8.290 nan 0.000 0.522 477 E N -1.218 118.976 120.200 -0.009 0.000 2.313 477 E HA 0.423 4.772 4.350 -0.001 0.000 0.272 477 E C -0.766 175.995 176.600 0.269 0.000 1.038 477 E CA -0.764 55.697 56.400 0.102 0.000 0.863 477 E CB 1.400 31.133 29.700 0.055 0.000 1.060 477 E HN 0.194 nan 8.360 nan 0.000 0.402 478 I N 1.940 122.635 120.570 0.209 0.000 2.588 478 I HA 0.282 4.452 4.170 -0.001 0.000 0.283 478 I C 0.627 176.795 176.117 0.086 0.000 1.119 478 I CA 0.554 61.950 61.300 0.160 0.000 1.419 478 I CB 1.072 39.134 38.000 0.104 0.000 1.394 478 I HN 0.639 nan 8.210 nan 0.000 0.562 479 G N 5.014 113.844 108.800 0.049 0.000 2.566 479 G HA2 0.621 4.581 3.960 -0.001 0.000 0.311 479 G HA3 0.621 4.581 3.960 -0.001 0.000 0.311 479 G C -1.397 173.509 174.900 0.011 0.000 1.322 479 G CA -0.461 44.657 45.100 0.030 0.000 0.969 479 G HN 0.340 nan 8.290 nan 0.000 0.490 480 V N 3.392 123.314 119.914 0.012 0.000 2.347 480 V HA 0.311 4.430 4.120 -0.001 0.000 0.280 480 V C 0.256 176.354 176.094 0.007 0.000 1.021 480 V CA -0.558 61.747 62.300 0.008 0.000 0.847 480 V CB 1.070 32.898 31.823 0.010 0.000 0.990 480 V HN 0.613 nan 8.190 nan 0.000 0.444 481 I N 6.059 126.632 120.570 0.005 0.000 2.396 481 I HA 0.338 4.508 4.170 -0.001 0.000 0.289 481 I C 0.090 176.212 176.117 0.007 0.000 1.056 481 I CA 0.592 61.896 61.300 0.006 0.000 1.365 481 I CB 0.591 38.593 38.000 0.004 0.000 1.407 481 I HN 0.565 nan 8.210 nan 0.000 0.509 482 M N 7.555 127.160 119.600 0.007 0.000 2.457 482 M HA 0.600 5.079 4.480 -0.001 0.000 0.300 482 M C -1.490 174.815 176.300 0.008 0.000 1.141 482 M CA -0.500 54.805 55.300 0.007 0.000 0.901 482 M CB 2.313 34.916 32.600 0.005 0.000 1.687 482 M HN 0.414 nan 8.290 nan 0.000 0.449 483 I N 2.972 123.547 120.570 0.009 0.000 2.509 483 I HA 0.315 4.484 4.170 -0.001 0.000 0.293 483 I C -0.656 175.466 176.117 0.010 0.000 1.020 483 I CA -0.875 60.431 61.300 0.009 0.000 1.088 483 I CB 2.061 40.067 38.000 0.009 0.000 1.267 483 I HN 0.620 nan 8.210 nan 0.000 0.430 484 N N 5.217 123.924 118.700 0.011 0.000 2.521 484 N HA 0.144 4.883 4.740 -0.001 0.000 0.236 484 N C 0.570 176.087 175.510 0.011 0.000 1.067 484 N CA -0.460 52.597 53.050 0.012 0.000 0.939 484 N CB 1.163 39.660 38.487 0.016 0.000 1.201 484 N HN 0.496 nan 8.380 nan 0.000 0.511 485 V N 1.141 121.060 119.914 0.009 0.000 3.461 485 V HA 0.089 4.209 4.120 -0.001 0.000 0.267 485 V C 1.104 177.203 176.094 0.008 0.000 1.186 485 V CA 0.511 62.816 62.300 0.008 0.000 1.154 485 V CB -1.253 30.575 31.823 0.007 0.000 0.802 485 V HN 0.562 nan 8.190 nan 0.000 0.474 486 S N 1.583 117.288 115.700 0.009 0.000 2.626 486 S HA 0.301 4.771 4.470 -0.001 0.000 0.257 486 S C 0.870 175.476 174.600 0.009 0.000 1.288 486 S CA -0.485 57.721 58.200 0.009 0.000 0.980 486 S CB 0.582 63.788 63.200 0.010 0.000 0.975 486 S HN 0.490 nan 8.310 nan 0.000 0.577 487 R N 0.616 121.121 120.500 0.009 0.000 2.427 487 R HA 0.301 4.641 4.340 -0.001 0.000 0.262 487 R C 0.076 176.382 176.300 0.010 0.000 0.943 487 R CA -0.002 56.103 56.100 0.008 0.000 1.081 487 R CB -0.912 29.392 30.300 0.007 0.000 1.166 487 R HN 0.849 nan 8.270 nan 0.000 0.534 488 K N -1.090 119.318 120.400 0.012 0.000 2.409 488 K HA 0.512 4.832 4.320 -0.001 0.000 0.252 488 K C -0.603 176.009 176.600 0.020 0.000 1.036 488 K CA -0.741 55.554 56.287 0.014 0.000 0.871 488 K CB 1.245 33.753 32.500 0.013 0.000 1.374 488 K HN -0.286 nan 8.250 nan 0.000 0.459 489 S N 0.297 116.011 115.700 0.024 0.000 2.592 489 S HA 0.428 4.898 4.470 -0.001 0.000 0.271 489 S C -0.098 174.530 174.600 0.047 0.000 1.326 489 S CA -0.565 57.658 58.200 0.038 0.000 1.024 489 S CB 0.026 63.251 63.200 0.041 0.000 0.921 489 S HN 0.410 nan 8.310 nan 0.000 0.527 490 I N 1.204 121.809 120.570 0.058 0.000 2.730 490 I HA 0.373 4.543 4.170 -0.001 0.000 0.298 490 I C -0.545 175.607 176.117 0.058 0.000 1.089 490 I CA -0.547 60.782 61.300 0.048 0.000 1.041 490 I CB 2.662 40.676 38.000 0.024 0.000 1.235 490 I HN 0.430 nan 8.210 nan 0.000 0.423 491 T N 5.654 120.226 114.554 0.029 0.000 2.824 491 T HA 0.582 4.931 4.350 -0.001 0.000 0.282 491 T C -0.525 174.124 174.700 -0.085 0.000 0.993 491 T CA -0.494 61.574 62.100 -0.054 0.000 0.967 491 T CB 1.353 70.214 68.868 -0.011 0.000 0.960 491 T HN 0.248 nan 8.240 nan 0.000 0.441 492 L N 3.780 124.919 121.223 -0.140 0.000 2.296 492 L HA 0.538 4.877 4.340 -0.001 0.000 0.286 492 L C 0.186 176.986 176.870 -0.115 0.000 1.023 492 L CA -0.757 54.027 54.840 -0.093 0.000 0.812 492 L CB 1.410 43.427 42.059 -0.071 0.000 1.223 492 L HN 0.490 nan 8.230 nan 0.000 0.421 493 M N 1.672 121.228 119.600 -0.073 0.000 2.197 493 M HA 0.211 4.691 4.480 -0.001 0.000 0.305 493 M C 0.386 176.657 176.300 -0.048 0.000 1.162 493 M CA -0.199 55.064 55.300 -0.062 0.000 1.099 493 M CB 0.710 33.289 32.600 -0.034 0.000 1.430 493 M HN 0.482 nan 8.290 nan 0.000 0.481 494 E N 0.655 120.833 120.200 -0.037 0.000 2.414 494 E HA -0.003 4.346 4.350 -0.001 0.000 0.263 494 E C -0.165 176.425 176.600 -0.017 0.000 1.000 494 E CA 0.330 56.715 56.400 -0.025 0.000 0.914 494 E CB 0.382 30.072 29.700 -0.017 0.000 0.948 494 E HN 0.538 nan 8.360 nan 0.000 0.444 495 R N 0.934 121.427 120.500 -0.013 0.000 3.994 495 R HA -0.266 4.073 4.340 -0.001 0.000 0.403 495 R C 0.184 176.480 176.300 -0.008 0.000 1.126 495 R CA 1.030 57.125 56.100 -0.008 0.000 1.143 495 R CB -1.757 28.540 30.300 -0.005 0.000 1.695 495 R HN 0.717 nan 8.270 nan 0.000 0.555 496 Q N 2.382 122.174 119.800 -0.013 0.000 2.373 496 Q HA 0.160 4.499 4.340 -0.001 0.000 0.255 496 Q C -0.632 175.364 176.000 -0.007 0.000 0.980 496 Q CA -0.064 55.732 55.803 -0.012 0.000 0.882 496 Q CB 0.764 29.491 28.738 -0.018 0.000 1.249 496 Q HN 0.060 nan 8.270 nan 0.000 0.438 497 K N 4.097 124.495 120.400 -0.004 0.000 2.379 497 K HA 0.115 4.435 4.320 -0.001 0.000 0.284 497 K C 0.520 177.118 176.600 -0.002 0.000 1.044 497 K CA 0.152 56.438 56.287 -0.000 0.000 0.974 497 K CB 0.417 32.917 32.500 0.000 0.000 0.962 497 K HN 0.678 nan 8.250 nan 0.000 0.474 498 I N -1.653 118.917 120.570 0.000 0.000 4.471 498 I HA 0.361 4.530 4.170 -0.001 0.000 0.326 498 I C 0.397 176.516 176.117 0.003 0.000 1.300 498 I CA -0.296 61.003 61.300 -0.001 0.000 1.237 498 I CB 0.835 38.833 38.000 -0.002 0.000 1.195 498 I HN 0.461 nan 8.210 nan 0.000 0.427 499 A N 0.591 123.415 122.820 0.007 0.000 2.493 499 A HA 0.744 5.064 4.320 -0.001 0.000 0.300 499 A C -1.627 175.965 177.584 0.012 0.000 1.152 499 A CA -0.569 51.472 52.037 0.008 0.000 0.643 499 A CB 1.275 20.281 19.000 0.010 0.000 1.316 499 A HN 0.252 nan 8.150 nan 0.000 0.469 500 Q N -0.946 118.860 119.800 0.011 0.000 2.423 500 Q HA 0.661 5.001 4.340 -0.001 0.000 0.278 500 Q C -1.894 174.118 176.000 0.021 0.000 1.097 500 Q CA -0.798 55.014 55.803 0.014 0.000 0.809 500 Q CB 2.826 31.557 28.738 -0.012 0.000 1.391 500 Q HN 0.638 nan 8.270 nan 0.000 0.428 501 L N 2.475 123.732 121.223 0.057 0.000 2.349 501 L HA 0.583 4.922 4.340 -0.001 0.000 0.278 501 L C -1.687 175.221 176.870 0.065 0.000 0.996 501 L CA -0.161 54.716 54.840 0.061 0.000 0.825 501 L CB 1.280 43.398 42.059 0.099 0.000 1.243 501 L HN 0.546 nan 8.230 nan 0.000 0.412 502 I N 5.980 126.518 120.570 -0.052 0.000 2.406 502 I HA 0.397 4.567 4.170 -0.001 0.000 0.290 502 I C -0.441 175.561 176.117 -0.191 0.000 0.999 502 I CA -0.536 60.702 61.300 -0.104 0.000 1.124 502 I CB 1.809 39.719 38.000 -0.149 0.000 1.289 502 I HN 0.452 nan 8.210 nan 0.000 0.441 503 I N 7.223 127.734 120.570 -0.098 0.000 2.322 503 I HA 0.284 4.454 4.170 -0.001 0.000 0.292 503 I C -0.463 175.599 176.117 -0.091 0.000 1.060 503 I CA -0.158 61.073 61.300 -0.114 0.000 1.309 503 I CB 0.367 38.335 38.000 -0.053 0.000 1.415 503 I HN 0.338 nan 8.210 nan 0.000 0.492 504 L N 8.780 129.840 121.223 -0.272 0.000 2.333 504 L HA 0.575 4.915 4.340 -0.001 0.000 0.269 504 L C -2.217 174.728 176.870 0.124 0.000 1.010 504 L CA -1.880 52.876 54.840 -0.140 0.000 0.818 504 L CB 1.978 43.783 42.059 -0.423 0.000 1.306 504 L HN 0.350 nan 8.230 nan 0.000 0.430 505 P HA 0.002 nan 4.420 nan 0.000 0.271 505 P C -1.109 176.268 177.300 0.128 0.000 1.218 505 P CA -0.329 62.637 63.100 -0.223 0.000 0.780 505 P CB 1.261 32.850 31.700 -0.186 0.000 0.901 506 C N 3.811 123.119 119.300 0.013 0.000 2.369 506 C HA 0.421 4.880 4.460 -0.001 0.000 0.322 506 C C 0.023 175.009 174.990 -0.007 0.000 1.258 506 C CA -0.505 58.558 59.018 0.075 0.000 1.487 506 C CB 0.293 28.104 27.740 0.119 0.000 2.165 506 C HN 0.582 nan 8.230 nan 0.000 0.483 507 K N 4.395 124.792 120.400 -0.006 0.000 2.265 507 K HA 0.297 4.616 4.320 -0.001 0.000 0.267 507 K C -0.695 175.935 176.600 0.050 0.000 0.994 507 K CA -0.280 56.013 56.287 0.009 0.000 0.860 507 K CB 0.537 33.033 32.500 -0.007 0.000 1.099 507 K HN 0.940 nan 8.250 nan 0.000 0.448 508 H N 4.446 123.491 119.070 -0.042 0.000 2.597 508 H HA 0.224 4.779 4.556 -0.002 0.000 0.303 508 H C -1.150 174.160 175.328 -0.030 0.000 1.057 508 H CA -0.312 55.714 56.048 -0.038 0.000 1.261 508 H CB 0.879 30.625 29.762 -0.027 0.000 1.397 508 H HN 0.648 nan 8.280 nan 0.000 0.461 509 E N 4.419 124.425 120.200 -0.324 0.000 2.234 509 E HA 0.200 4.550 4.350 -0.001 0.000 0.266 509 E C -0.532 175.857 176.600 -0.352 0.000 0.877 509 E CA -0.951 55.266 56.400 -0.305 0.000 0.758 509 E CB 3.052 32.666 29.700 -0.143 0.000 1.170 509 E HN 0.340 nan 8.360 nan 0.000 0.415 510 V N 3.011 122.736 119.914 -0.315 0.000 3.051 510 V HA 0.041 4.160 4.120 -0.001 0.000 0.306 510 V C 0.070 176.094 176.094 -0.115 0.000 1.083 510 V CA -0.223 61.955 62.300 -0.203 0.000 1.104 510 V CB 0.455 32.196 31.823 -0.137 0.000 1.027 510 V HN 0.485 nan 8.190 nan 0.000 0.483 511 L N 3.457 124.635 121.223 -0.074 0.000 2.307 511 L HA 0.473 4.813 4.340 -0.001 0.000 0.282 511 L C 0.201 177.048 176.870 -0.039 0.000 1.051 511 L CA 0.174 54.983 54.840 -0.051 0.000 0.804 511 L CB 0.941 42.978 42.059 -0.036 0.000 1.197 511 L HN 0.671 nan 8.230 nan 0.000 0.431 512 E N 1.838 122.017 120.200 -0.034 0.000 2.222 512 E HA 0.235 4.584 4.350 -0.001 0.000 0.267 512 E C -0.818 175.769 176.600 -0.022 0.000 0.884 512 E CA -0.754 55.630 56.400 -0.027 0.000 0.764 512 E CB 1.938 31.622 29.700 -0.027 0.000 1.169 512 E HN 0.273 nan 8.360 nan 0.000 0.413 513 Q N 1.744 121.533 119.800 -0.018 0.000 2.404 513 Q HA 0.146 4.486 4.340 -0.001 0.000 0.272 513 Q C 0.341 176.333 176.000 -0.013 0.000 0.939 513 Q CA -0.046 55.749 55.803 -0.015 0.000 0.945 513 Q CB -0.224 28.507 28.738 -0.012 0.000 1.195 513 Q HN 0.725 nan 8.270 nan 0.000 0.415 514 G N 0.013 108.805 108.800 -0.015 0.000 2.608 514 G HA2 0.143 4.103 3.960 -0.001 0.000 0.212 514 G HA3 0.143 4.103 3.960 -0.001 0.000 0.212 514 G C -0.323 174.570 174.900 -0.012 0.000 1.572 514 G CA -0.271 44.821 45.100 -0.013 0.000 1.064 514 G HN 0.355 nan 8.290 nan 0.000 0.556 515 K N 0.000 120.393 120.400 -0.011 0.000 2.780 515 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 515 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 515 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 515 K HN 0.000 nan 8.250 nan 0.000 0.543