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 1rv0_1_I DATA FIRST_RESID 501 DATA SEQUENCE GLFGAIAGFI EGGWTGLIDG WYGYHHQNEQ GSGYAADQKS TQNAIDGITN DATA SEQUENCE KVNSVIEKMN TQFTAVGKEF NNLERRIKNL NKKVDDGFLD VWTYNAELLV DATA SEQUENCE LLENERTLDF HDSNVKNLYE KARSQLRNNA KEIGNGCFEF YHKcDDAcME DATA SEQUENCE SVRNGTYDYP 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 501 G HA2 0.000 nan 3.960 nan 0.000 0.244 501 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 501 G C 0.000 174.905 174.900 0.008 0.000 0.946 501 G CA 0.000 45.105 45.100 0.008 0.000 0.502 502 L N 1.011 122.263 121.223 0.049 0.000 2.470 502 L HA 0.547 4.887 4.340 0.000 0.000 0.219 502 L C 1.163 177.879 176.870 -0.257 0.000 1.071 502 L CA 0.914 55.704 54.840 -0.084 0.000 0.850 502 L CB 0.009 42.034 42.059 -0.058 0.000 1.040 502 L HN 0.489 nan 8.230 nan 0.000 0.475 503 F N -0.181 119.759 119.950 -0.016 0.000 2.684 503 F HA 0.425 4.952 4.527 0.000 0.000 0.298 503 F C 1.795 177.601 175.800 0.010 0.000 1.120 503 F CA 0.071 58.071 58.000 -0.000 0.000 1.332 503 F CB -0.326 38.667 39.000 -0.012 0.000 0.986 503 F HN 0.089 nan 8.300 nan 0.000 0.524 504 G N 0.510 109.363 108.800 0.087 0.000 2.230 504 G HA2 -0.411 3.549 3.960 0.000 0.000 0.270 504 G HA3 -0.411 3.549 3.960 0.000 0.000 0.270 504 G C 1.322 176.186 174.900 -0.060 0.000 0.987 504 G CA 0.821 45.960 45.100 0.065 0.000 0.664 504 G HN 0.577 nan 8.290 nan 0.000 0.539 505 A N -0.012 122.685 122.820 -0.205 0.000 1.903 505 A HA 0.586 4.906 4.320 0.000 0.000 0.217 505 A C 1.313 178.552 177.584 -0.576 0.000 1.387 505 A CA 0.757 52.341 52.037 -0.755 0.000 0.604 505 A CB -0.170 18.534 19.000 -0.493 0.000 1.043 505 A HN 0.711 nan 8.150 nan 0.000 0.481 506 I N 0.022 120.396 120.570 -0.328 0.000 2.752 506 I HA 0.151 4.321 4.170 0.000 0.000 0.289 506 I C 1.359 177.363 176.117 -0.188 0.000 1.197 506 I CA 0.795 61.946 61.300 -0.248 0.000 1.432 506 I CB 0.439 38.340 38.000 -0.164 0.000 1.359 506 I HN 0.726 nan 8.210 nan 0.000 0.571 507 A N 4.197 126.911 122.820 -0.176 0.000 2.861 507 A HA -0.187 4.133 4.320 0.000 0.000 0.261 507 A C 1.002 178.520 177.584 -0.111 0.000 1.351 507 A CA 1.209 53.176 52.037 -0.118 0.000 0.904 507 A CB -2.154 16.796 19.000 -0.083 0.000 1.076 507 A HN 1.031 nan 8.150 nan 0.000 0.729 508 G N -1.180 107.516 108.800 -0.174 0.000 3.069 508 G HA2 0.478 4.438 3.960 0.000 0.000 0.205 508 G HA3 0.478 4.438 3.960 0.000 0.000 0.205 508 G C 0.693 175.536 174.900 -0.095 0.000 1.771 508 G CA 0.309 45.334 45.100 -0.125 0.000 0.739 508 G HN 1.125 nan 8.290 nan 0.000 0.784 509 F N 0.156 120.039 119.950 -0.110 0.000 2.748 509 F HA 0.491 5.018 4.527 0.000 0.000 0.299 509 F C 0.776 176.485 175.800 -0.152 0.000 1.154 509 F CA -0.165 57.751 58.000 -0.140 0.000 1.446 509 F CB -0.052 38.830 39.000 -0.197 0.000 1.112 509 F HN -0.078 nan 8.300 nan 0.000 0.584 510 I N 1.662 121.965 120.570 -0.445 0.000 2.934 510 I HA 0.163 4.333 4.170 0.000 0.000 0.312 510 I C -0.232 175.751 176.117 -0.224 0.000 1.342 510 I CA -0.522 60.589 61.300 -0.315 0.000 0.946 510 I CB -0.078 37.623 38.000 -0.499 0.000 2.034 510 I HN 0.045 nan 8.210 nan 0.000 0.604 511 E N 2.222 122.354 120.200 -0.113 0.000 2.521 511 E HA 0.149 4.499 4.350 0.000 0.000 0.270 511 E C 1.010 177.570 176.600 -0.066 0.000 1.082 511 E CA 0.835 57.190 56.400 -0.074 0.000 0.997 511 E CB 0.289 29.978 29.700 -0.018 0.000 0.990 511 E HN 0.600 nan 8.360 nan 0.000 0.458 512 G N 0.106 108.875 108.800 -0.052 0.000 3.158 512 G HA2 -0.086 3.874 3.960 0.000 0.000 0.538 512 G HA3 -0.086 3.874 3.960 0.000 0.000 0.538 512 G C 0.209 175.056 174.900 -0.089 0.000 1.591 512 G CA -0.422 44.660 45.100 -0.031 0.000 1.111 512 G HN 0.717 nan 8.290 nan 0.000 0.573 513 G N -0.907 107.858 108.800 -0.059 0.000 2.537 513 G HA2 0.587 4.547 3.960 0.000 0.000 0.323 513 G HA3 0.587 4.547 3.960 0.000 0.000 0.323 513 G C -0.716 174.240 174.900 0.093 0.000 1.207 513 G CA -0.801 44.222 45.100 -0.127 0.000 0.976 513 G HN 0.686 nan 8.290 nan 0.000 0.487 514 W N 1.786 123.084 121.300 -0.003 0.000 2.288 514 W HA 0.322 4.982 4.660 0.000 0.000 0.325 514 W C 1.419 177.850 176.519 -0.147 0.000 1.019 514 W CA -1.018 56.309 57.345 -0.030 0.000 1.403 514 W CB 0.203 29.676 29.460 0.022 0.000 1.226 514 W HN 0.704 nan 8.180 nan 0.000 0.391 515 T N -1.288 113.317 114.554 0.085 0.000 2.929 515 T HA -0.108 4.242 4.350 0.000 0.000 0.271 515 T C 1.940 176.552 174.700 -0.147 0.000 1.085 515 T CA 1.505 63.594 62.100 -0.019 0.000 1.125 515 T CB -0.031 68.837 68.868 0.000 0.000 0.874 515 T HN 0.386 nan 8.240 nan 0.000 0.494 516 G N 1.079 109.682 108.800 -0.328 0.000 2.421 516 G HA2 0.104 4.064 3.960 0.000 0.000 0.217 516 G HA3 0.104 4.064 3.960 0.000 0.000 0.217 516 G C 0.518 174.888 174.900 -0.883 0.000 1.143 516 G CA 0.062 44.705 45.100 -0.761 0.000 0.784 516 G HN 0.566 nan 8.290 nan 0.000 0.541 517 L N 2.021 122.849 121.223 -0.659 0.000 2.418 517 L HA 0.331 4.671 4.340 0.000 0.000 0.274 517 L C 0.509 177.297 176.870 -0.137 0.000 1.135 517 L CA -0.300 54.387 54.840 -0.255 0.000 0.870 517 L CB 0.765 42.880 42.059 0.094 0.000 1.154 517 L HN 0.260 nan 8.230 nan 0.000 0.462 518 I N 2.194 122.702 120.570 -0.104 0.000 3.597 518 I HA 0.322 4.492 4.170 0.000 0.000 0.323 518 I C -0.277 175.797 176.117 -0.072 0.000 1.535 518 I CA -0.006 61.244 61.300 -0.083 0.000 1.028 518 I CB -0.075 37.877 38.000 -0.081 0.000 1.354 518 I HN 0.652 nan 8.210 nan 0.000 0.544 519 D N 0.197 120.562 120.400 -0.059 0.000 2.556 519 D HA 0.479 5.119 4.640 0.000 0.000 0.237 519 D C 0.667 176.911 176.300 -0.094 0.000 1.296 519 D CA 0.154 54.116 54.000 -0.064 0.000 0.807 519 D CB 1.584 42.373 40.800 -0.019 0.000 1.084 519 D HN 0.423 nan 8.370 nan 0.000 0.510 520 G N -0.449 108.273 108.800 -0.129 0.000 2.342 520 G HA2 0.200 4.160 3.960 0.000 0.000 0.297 520 G HA3 0.200 4.160 3.960 0.000 0.000 0.297 520 G C -1.104 173.682 174.900 -0.189 0.000 1.313 520 G CA -0.688 44.298 45.100 -0.191 0.000 0.830 520 G HN -0.047 nan 8.290 nan 0.000 0.506 521 W N -0.550 120.540 121.300 -0.351 0.000 2.683 521 W HA 0.344 5.004 4.660 0.000 0.000 0.267 521 W C -0.078 175.984 176.519 -0.761 0.000 1.243 521 W CA 0.239 57.170 57.345 -0.689 0.000 1.380 521 W CB -0.099 28.681 29.460 -1.134 0.000 1.063 521 W HN 0.355 nan 8.180 nan 0.000 0.599 522 Y N -0.090 120.283 120.300 0.122 0.000 2.361 522 Y HA 0.690 5.240 4.550 0.000 0.000 0.337 522 Y C 0.617 176.474 175.900 -0.072 0.000 0.965 522 Y CA -0.847 57.234 58.100 -0.032 0.000 1.091 522 Y CB 1.302 39.724 38.460 -0.062 0.000 1.182 522 Y HN -0.160 nan 8.280 nan 0.000 0.450 523 G N 1.008 109.831 108.800 0.037 0.000 2.749 523 G HA2 0.613 4.573 3.960 0.000 0.000 0.300 523 G HA3 0.613 4.573 3.960 0.000 0.000 0.300 523 G C -2.210 172.771 174.900 0.134 0.000 1.352 523 G CA -0.928 44.183 45.100 0.019 0.000 0.789 523 G HN 0.363 nan 8.290 nan 0.000 0.509 524 Y N -1.079 119.545 120.300 0.539 0.000 2.549 524 Y HA 0.584 5.134 4.550 0.000 0.000 0.339 524 Y C 1.139 177.311 175.900 0.453 0.000 1.053 524 Y CA -1.026 57.430 58.100 0.592 0.000 1.105 524 Y CB 1.618 40.290 38.460 0.353 0.000 1.258 524 Y HN 0.631 nan 8.280 nan 0.000 0.478 525 H N 0.956 120.205 119.070 0.298 0.000 2.297 525 H HA 0.011 4.568 4.556 0.000 0.000 0.317 525 H C -0.028 175.326 175.328 0.043 0.000 1.062 525 H CA 2.225 58.118 56.048 -0.259 0.000 1.431 525 H CB 0.088 29.492 29.762 -0.596 0.000 1.452 525 H HN 0.838 nan 8.280 nan 0.000 0.565 526 H N 0.838 120.074 119.070 0.276 0.000 4.237 526 H HA -0.177 4.379 4.556 0.000 0.000 0.290 526 H C -1.186 174.223 175.328 0.135 0.000 0.689 526 H CA 0.864 57.022 56.048 0.184 0.000 0.817 526 H CB -1.375 28.458 29.762 0.118 0.000 1.217 526 H HN 0.646 nan 8.280 nan 0.000 0.320 527 Q N 4.756 124.360 119.800 -0.327 0.000 2.771 527 Q HA 0.292 4.632 4.340 0.000 0.000 0.247 527 Q C -0.947 174.860 176.000 -0.322 0.000 0.986 527 Q CA -0.671 54.911 55.803 -0.368 0.000 0.713 527 Q CB 0.618 29.215 28.738 -0.235 0.000 1.241 527 Q HN 0.637 nan 8.270 nan 0.000 0.488 528 N N 0.869 119.292 118.700 -0.462 0.000 2.478 528 N HA 0.129 4.869 4.740 0.000 0.000 0.275 528 N C 0.641 176.067 175.510 -0.139 0.000 1.221 528 N CA -0.170 52.736 53.050 -0.239 0.000 0.979 528 N CB 1.097 39.480 38.487 -0.174 0.000 1.202 528 N HN 0.427 nan 8.380 nan 0.000 0.564 529 E N -0.143 120.007 120.200 -0.083 0.000 2.110 529 E HA -0.215 4.135 4.350 0.000 0.000 0.193 529 E C 1.142 177.720 176.600 -0.037 0.000 0.988 529 E CA 1.121 57.492 56.400 -0.049 0.000 0.804 529 E CB -0.060 29.622 29.700 -0.031 0.000 0.745 529 E HN 0.628 nan 8.360 nan 0.000 0.458 530 Q N 0.123 119.906 119.800 -0.029 0.000 2.364 530 Q HA 0.059 4.399 4.340 0.000 0.000 0.207 530 Q C 0.760 176.761 176.000 0.001 0.000 0.970 530 Q CA 0.680 56.480 55.803 -0.005 0.000 0.888 530 Q CB 0.459 29.206 28.738 0.015 0.000 0.951 530 Q HN 0.232 nan 8.270 nan 0.000 0.469 531 G N -1.093 107.689 108.800 -0.029 0.000 2.368 531 G HA2 0.146 4.106 3.960 0.000 0.000 0.302 531 G HA3 0.146 4.106 3.960 0.000 0.000 0.302 531 G C -1.140 173.699 174.900 -0.103 0.000 1.329 531 G CA -0.652 44.433 45.100 -0.025 0.000 0.935 531 G HN 0.014 nan 8.290 nan 0.000 0.590 532 S N -1.727 113.953 115.700 -0.035 0.000 2.837 532 S HA 1.042 5.512 4.470 0.000 0.000 0.314 532 S C 0.581 175.273 174.600 0.152 0.000 1.098 532 S CA 0.567 58.737 58.200 -0.050 0.000 0.903 532 S CB 1.463 64.647 63.200 -0.026 0.000 1.310 532 S HN 2.505 nan 8.310 nan 0.000 0.581 533 G N -0.594 108.213 108.800 0.012 0.000 2.332 533 G HA2 0.320 4.281 3.960 0.000 0.000 0.265 533 G HA3 0.320 4.281 3.960 0.000 0.000 0.265 533 G C -2.488 172.090 174.900 -0.538 0.000 1.329 533 G CA -0.764 44.236 45.100 -0.167 0.000 0.949 533 G HN 0.513 nan 8.290 nan 0.000 0.476 534 Y N -0.397 119.826 120.300 -0.128 0.000 2.581 534 Y HA 0.763 5.313 4.550 0.000 0.000 0.345 534 Y C 0.291 176.191 175.900 0.000 0.000 1.036 534 Y CA -0.133 57.898 58.100 -0.114 0.000 1.042 534 Y CB 2.721 41.100 38.460 -0.135 0.000 1.289 534 Y HN 1.403 nan 8.280 nan 0.000 0.471 535 A N 1.271 124.268 122.820 0.296 0.000 2.485 535 A HA 0.760 5.080 4.320 0.000 0.000 0.285 535 A C -1.267 176.530 177.584 0.355 0.000 1.045 535 A CA -0.324 51.864 52.037 0.251 0.000 0.792 535 A CB 0.213 19.311 19.000 0.163 0.000 1.307 535 A HN 0.977 nan 8.150 nan 0.000 0.406 536 A N 1.625 124.586 122.820 0.234 0.000 2.322 536 A HA 0.594 4.914 4.320 0.000 0.000 0.269 536 A C -0.147 177.567 177.584 0.215 0.000 1.094 536 A CA -0.137 52.015 52.037 0.191 0.000 0.807 536 A CB 0.318 19.375 19.000 0.095 0.000 1.047 536 A HN 0.765 nan 8.150 nan 0.000 0.487 537 D N 1.103 121.610 120.400 0.179 0.000 2.396 537 D HA 0.208 4.848 4.640 0.000 0.000 0.225 537 D C 1.028 177.423 176.300 0.158 0.000 1.121 537 D CA -0.243 53.884 54.000 0.212 0.000 0.853 537 D CB 0.778 41.662 40.800 0.140 0.000 1.043 537 D HN 0.395 nan 8.370 nan 0.000 0.500 538 Q N 3.313 123.191 119.800 0.129 0.000 1.956 538 Q HA -0.240 4.100 4.340 0.000 0.000 0.208 538 Q C 1.562 177.624 176.000 0.103 0.000 0.998 538 Q CA 1.471 57.328 55.803 0.091 0.000 0.855 538 Q CB -0.506 28.272 28.738 0.067 0.000 0.928 538 Q HN 0.510 nan 8.270 nan 0.000 0.418 539 K N 0.398 120.857 120.400 0.098 0.000 2.081 539 K HA -0.243 4.077 4.320 0.000 0.000 0.222 539 K C 2.141 178.800 176.600 0.100 0.000 1.055 539 K CA 2.465 58.805 56.287 0.087 0.000 0.954 539 K CB -0.584 31.964 32.500 0.081 0.000 0.732 539 K HN 0.153 nan 8.250 nan 0.000 0.458 540 S N -0.866 114.903 115.700 0.115 0.000 2.335 540 S HA -0.102 4.368 4.470 0.000 0.000 0.216 540 S C 2.009 176.813 174.600 0.341 0.000 1.032 540 S CA 1.624 59.901 58.200 0.130 0.000 1.000 540 S CB -0.713 62.520 63.200 0.054 0.000 0.928 540 S HN 0.513 nan 8.310 nan 0.000 0.434 541 T N 2.056 116.860 114.554 0.417 0.000 2.653 541 T HA -0.215 4.135 4.350 0.000 0.000 0.268 541 T C 2.024 176.842 174.700 0.198 0.000 1.035 541 T CA 1.909 64.210 62.100 0.334 0.000 1.154 541 T CB -0.458 68.442 68.868 0.054 0.000 0.862 541 T HN 0.272 nan 8.240 nan 0.000 0.441 542 Q N 1.445 121.316 119.800 0.119 0.000 2.050 542 Q HA -0.065 4.276 4.340 0.000 0.000 0.202 542 Q C 2.222 178.311 176.000 0.148 0.000 0.980 542 Q CA 1.503 57.354 55.803 0.080 0.000 0.840 542 Q CB -0.761 28.010 28.738 0.054 0.000 0.898 542 Q HN 0.361 nan 8.270 nan 0.000 0.424 543 N N -0.435 118.368 118.700 0.172 0.000 2.094 543 N HA -0.167 4.573 4.740 0.000 0.000 0.191 543 N C 1.421 177.110 175.510 0.299 0.000 1.023 543 N CA 1.588 54.750 53.050 0.187 0.000 0.857 543 N CB -0.217 38.358 38.487 0.147 0.000 1.013 543 N HN 0.398 nan 8.380 nan 0.000 0.426 544 A N 1.059 124.133 122.820 0.424 0.000 1.898 544 A HA -0.031 4.290 4.320 0.000 0.000 0.216 544 A C 2.374 180.354 177.584 0.660 0.000 1.181 544 A CA 0.699 53.131 52.037 0.658 0.000 0.620 544 A CB -0.557 18.934 19.000 0.819 0.000 0.819 544 A HN 0.274 nan 8.150 nan 0.000 0.442 545 I N 0.146 121.035 120.570 0.531 0.000 2.208 545 I HA -0.291 3.879 4.170 0.000 0.000 0.245 545 I C 1.950 178.204 176.117 0.229 0.000 1.097 545 I CA 1.574 63.068 61.300 0.323 0.000 1.363 545 I CB -0.561 37.449 38.000 0.017 0.000 1.051 545 I HN 0.303 nan 8.210 nan 0.000 0.413 546 D N 1.066 121.574 120.400 0.180 0.000 2.077 546 D HA -0.150 4.490 4.640 0.000 0.000 0.193 546 D C 2.179 178.539 176.300 0.101 0.000 0.989 546 D CA 1.809 55.879 54.000 0.115 0.000 0.831 546 D CB -0.847 40.011 40.800 0.096 0.000 0.979 546 D HN 0.386 nan 8.370 nan 0.000 0.449 547 G N 1.654 110.522 108.800 0.113 0.000 2.529 547 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 547 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 547 G C 1.609 176.476 174.900 -0.056 0.000 1.177 547 G CA 0.654 45.745 45.100 -0.015 0.000 0.773 547 G HN 0.185 nan 8.290 nan 0.000 0.573 548 I N 1.300 121.901 120.570 0.051 0.000 2.286 548 I HA -0.107 4.063 4.170 0.000 0.000 0.248 548 I C 2.861 179.018 176.117 0.066 0.000 1.115 548 I CA 1.509 62.842 61.300 0.055 0.000 1.392 548 I CB -1.542 36.589 38.000 0.219 0.000 1.065 548 I HN 0.123 nan 8.210 nan 0.000 0.418 549 T N 0.623 115.233 114.554 0.093 0.000 2.821 549 T HA -0.155 4.195 4.350 0.000 0.000 0.267 549 T C 1.743 176.460 174.700 0.028 0.000 1.046 549 T CA 1.597 63.736 62.100 0.065 0.000 1.139 549 T CB -0.319 68.589 68.868 0.067 0.000 0.871 549 T HN 0.283 nan 8.240 nan 0.000 0.454 550 N N 0.885 119.592 118.700 0.012 0.000 2.270 550 N HA -0.034 4.706 4.740 0.000 0.000 0.181 550 N C 1.744 177.240 175.510 -0.023 0.000 1.016 550 N CA 0.970 54.016 53.050 -0.007 0.000 0.870 550 N CB -0.038 38.438 38.487 -0.018 0.000 0.979 550 N HN 0.336 nan 8.380 nan 0.000 0.431 551 K N -0.028 120.347 120.400 -0.041 0.000 1.985 551 K HA -0.082 4.238 4.320 0.000 0.000 0.210 551 K C 1.668 178.254 176.600 -0.023 0.000 1.047 551 K CA 1.436 57.691 56.287 -0.053 0.000 0.932 551 K CB -0.295 32.152 32.500 -0.089 0.000 0.716 551 K HN -0.009 nan 8.250 nan 0.000 0.439 552 V N 2.416 122.326 119.914 -0.006 0.000 2.332 552 V HA -0.285 3.835 4.120 0.000 0.000 0.248 552 V C 2.109 178.204 176.094 0.002 0.000 1.055 552 V CA 2.030 64.333 62.300 0.004 0.000 1.038 552 V CB -0.748 31.087 31.823 0.021 0.000 0.651 552 V HN 0.423 nan 8.190 nan 0.000 0.450 553 N N 0.214 118.916 118.700 0.003 0.000 2.069 553 N HA -0.139 4.601 4.740 0.000 0.000 0.191 553 N C 2.128 177.637 175.510 -0.002 0.000 1.031 553 N CA 1.826 54.876 53.050 0.001 0.000 0.852 553 N CB -0.493 37.996 38.487 0.003 0.000 1.018 553 N HN 0.408 nan 8.380 nan 0.000 0.423 554 S N 0.374 116.071 115.700 -0.006 0.000 2.370 554 S HA -0.075 4.395 4.470 0.000 0.000 0.226 554 S C 2.241 176.842 174.600 0.002 0.000 1.033 554 S CA 0.850 59.047 58.200 -0.004 0.000 1.011 554 S CB -0.280 62.913 63.200 -0.012 0.000 0.852 554 S HN 0.099 nan 8.310 nan 0.000 0.457 555 V N 1.574 121.488 119.914 0.000 0.000 2.295 555 V HA -0.171 3.949 4.120 0.000 0.000 0.246 555 V C 2.125 178.223 176.094 0.005 0.000 1.049 555 V CA 1.544 63.848 62.300 0.008 0.000 1.024 555 V CB -0.657 31.169 31.823 0.005 0.000 0.648 555 V HN 0.343 nan 8.190 nan 0.000 0.447 556 I N 0.252 120.820 120.570 -0.004 0.000 2.208 556 I HA -0.253 3.917 4.170 0.000 0.000 0.245 556 I C 2.414 178.519 176.117 -0.019 0.000 1.097 556 I CA 1.559 62.850 61.300 -0.015 0.000 1.363 556 I CB -0.661 37.328 38.000 -0.017 0.000 1.051 556 I HN 0.388 nan 8.210 nan 0.000 0.413 557 E N 0.210 120.405 120.200 -0.009 0.000 2.049 557 E HA -0.261 4.089 4.350 0.000 0.000 0.198 557 E C 2.131 178.731 176.600 -0.001 0.000 1.007 557 E CA 1.236 57.632 56.400 -0.006 0.000 0.809 557 E CB -0.170 29.531 29.700 0.003 0.000 0.749 557 E HN 0.302 nan 8.360 nan 0.000 0.450 558 K N 0.054 120.463 120.400 0.015 0.000 2.103 558 K HA -0.084 4.236 4.320 0.000 0.000 0.207 558 K C 0.817 177.430 176.600 0.023 0.000 1.048 558 K CA 0.783 57.094 56.287 0.040 0.000 0.930 558 K CB -0.226 32.315 32.500 0.068 0.000 0.716 558 K HN 0.188 nan 8.250 nan 0.000 0.444 559 M N 2.323 121.913 119.600 -0.017 0.000 2.188 559 M HA 0.075 4.555 4.480 0.000 0.000 0.354 559 M C -0.045 176.156 176.300 -0.165 0.000 1.342 559 M CA -0.320 54.915 55.300 -0.108 0.000 1.117 559 M CB -0.105 32.443 32.600 -0.088 0.000 1.670 559 M HN -0.066 nan 8.290 nan 0.000 0.466 560 N N 1.947 120.480 118.700 -0.277 0.000 2.499 560 N HA 0.240 4.980 4.740 0.000 0.000 0.281 560 N C -0.101 175.245 175.510 -0.274 0.000 1.098 560 N CA -0.025 52.887 53.050 -0.230 0.000 0.979 560 N CB 0.777 39.131 38.487 -0.221 0.000 1.121 560 N HN 0.506 nan 8.380 nan 0.000 0.466 561 T N 1.224 115.622 114.554 -0.261 0.000 2.855 561 T HA -0.051 4.299 4.350 0.000 0.000 0.322 561 T C 0.588 174.995 174.700 -0.489 0.000 1.088 561 T CA 0.183 62.038 62.100 -0.408 0.000 1.104 561 T CB 0.430 68.950 68.868 -0.580 0.000 0.996 561 T HN 0.375 nan 8.240 nan 0.000 0.549 562 Q N 1.590 121.102 119.800 -0.479 0.000 2.368 562 Q HA 0.419 4.759 4.340 0.000 0.000 0.263 562 Q C -1.093 174.681 176.000 -0.377 0.000 1.009 562 Q CA -0.517 55.087 55.803 -0.332 0.000 0.818 562 Q CB 0.382 28.996 28.738 -0.206 0.000 1.239 562 Q HN 0.519 nan 8.270 nan 0.000 0.464 563 F N 0.220 120.129 119.950 -0.068 0.000 2.213 563 F HA 0.280 4.808 4.527 0.000 0.000 0.297 563 F C 1.166 176.943 175.800 -0.038 0.000 1.094 563 F CA -0.641 57.330 58.000 -0.048 0.000 1.121 563 F CB 0.218 39.191 39.000 -0.045 0.000 1.622 563 F HN 0.277 nan 8.300 nan 0.000 0.521 564 T N 1.519 116.193 114.554 0.200 0.000 2.822 564 T HA 0.368 4.718 4.350 0.000 0.000 0.288 564 T C -0.230 174.515 174.700 0.075 0.000 0.991 564 T CA 0.203 62.360 62.100 0.095 0.000 1.176 564 T CB -0.445 68.466 68.868 0.072 0.000 0.951 564 T HN 0.647 nan 8.240 nan 0.000 0.526 565 A N 3.911 126.760 122.820 0.049 0.000 2.605 565 A HA 0.612 4.932 4.320 0.000 0.000 0.293 565 A C -0.030 177.577 177.584 0.038 0.000 1.216 565 A CA -0.834 51.230 52.037 0.045 0.000 0.742 565 A CB 0.620 19.645 19.000 0.042 0.000 1.170 565 A HN 0.839 nan 8.150 nan 0.000 0.443 566 V N 0.326 120.261 119.914 0.034 0.000 2.769 566 V HA 0.993 5.113 4.120 0.000 0.000 0.312 566 V C 0.674 176.787 176.094 0.033 0.000 1.058 566 V CA -0.083 62.234 62.300 0.028 0.000 0.952 566 V CB 1.212 33.044 31.823 0.015 0.000 1.019 566 V HN 1.059 nan 8.190 nan 0.000 0.445 567 G N 1.898 110.719 108.800 0.034 0.000 2.653 567 G HA2 0.498 4.458 3.960 0.000 0.000 0.265 567 G HA3 0.498 4.458 3.960 0.000 0.000 0.265 567 G C -0.498 174.404 174.900 0.003 0.000 1.237 567 G CA -0.770 44.357 45.100 0.045 0.000 0.946 567 G HN 0.904 nan 8.290 nan 0.000 0.522 568 K N -0.352 120.043 120.400 -0.008 0.000 2.385 568 K HA 0.395 4.715 4.320 0.000 0.000 0.248 568 K C -0.666 175.757 176.600 -0.294 0.000 0.955 568 K CA -0.648 55.520 56.287 -0.198 0.000 0.816 568 K CB 2.903 35.222 32.500 -0.300 0.000 1.250 568 K HN 0.517 nan 8.250 nan 0.000 0.434 569 E N 1.161 121.104 120.200 -0.428 0.000 2.232 569 E HA 0.510 4.860 4.350 0.000 0.000 0.265 569 E C -1.271 174.950 176.600 -0.632 0.000 1.001 569 E CA -0.668 55.559 56.400 -0.288 0.000 0.870 569 E CB 0.958 30.575 29.700 -0.138 0.000 1.175 569 E HN 0.280 nan 8.360 nan 0.000 0.407 570 F N 1.076 121.032 119.950 0.011 0.000 2.608 570 F HA 0.194 4.721 4.527 0.000 0.000 0.309 570 F C 0.149 175.953 175.800 0.008 0.000 1.103 570 F CA -1.155 56.850 58.000 0.010 0.000 0.954 570 F CB 1.200 40.206 39.000 0.010 0.000 1.267 570 F HN 0.411 nan 8.300 nan 0.000 0.444 571 N N -0.141 118.665 118.700 0.177 0.000 2.327 571 N HA 0.141 4.881 4.740 0.000 0.000 0.257 571 N C 0.432 176.002 175.510 0.099 0.000 1.281 571 N CA -0.483 52.630 53.050 0.104 0.000 0.942 571 N CB 0.184 38.711 38.487 0.065 0.000 1.199 571 N HN 0.572 nan 8.380 nan 0.000 0.532 572 N N -1.070 117.667 118.700 0.062 0.000 2.609 572 N HA -0.087 4.653 4.740 0.000 0.000 0.190 572 N C 0.145 175.676 175.510 0.035 0.000 1.157 572 N CA 0.918 53.995 53.050 0.044 0.000 0.918 572 N CB -0.196 38.309 38.487 0.031 0.000 0.978 572 N HN 0.604 nan 8.380 nan 0.000 0.448 573 L N -0.647 120.601 121.223 0.043 0.000 3.168 573 L HA 0.320 4.660 4.340 0.000 0.000 0.277 573 L C 0.061 176.953 176.870 0.038 0.000 1.245 573 L CA 0.017 54.876 54.840 0.032 0.000 1.035 573 L CB 0.230 42.306 42.059 0.029 0.000 1.399 573 L HN 0.126 nan 8.230 nan 0.000 0.580 574 E N -0.290 119.940 120.200 0.051 0.000 2.995 574 E HA 0.128 4.478 4.350 0.000 0.000 0.203 574 E C 1.233 177.798 176.600 -0.058 0.000 0.980 574 E CA -0.197 56.233 56.400 0.049 0.000 1.172 574 E CB 0.741 30.555 29.700 0.190 0.000 1.088 574 E HN 0.200 nan 8.360 nan 0.000 0.463 575 R N 1.126 121.593 120.500 -0.056 0.000 2.096 575 R HA -0.087 4.253 4.340 0.000 0.000 0.235 575 R C 1.835 178.048 176.300 -0.145 0.000 1.127 575 R CA 1.358 57.398 56.100 -0.100 0.000 0.968 575 R CB 0.187 30.455 30.300 -0.053 0.000 0.861 575 R HN 0.106 nan 8.270 nan 0.000 0.440 576 R N 0.349 120.785 120.500 -0.107 0.000 2.075 576 R HA -0.100 4.240 4.340 0.000 0.000 0.232 576 R C 2.395 178.604 176.300 -0.153 0.000 1.126 576 R CA 1.875 57.913 56.100 -0.104 0.000 0.963 576 R CB -0.400 29.864 30.300 -0.060 0.000 0.858 576 R HN 0.411 nan 8.270 nan 0.000 0.435 577 I N -1.339 119.118 120.570 -0.188 0.000 2.500 577 I HA -0.075 4.095 4.170 0.000 0.000 0.252 577 I C 2.303 178.066 176.117 -0.590 0.000 1.142 577 I CA 1.136 62.295 61.300 -0.236 0.000 1.451 577 I CB -0.312 37.651 38.000 -0.062 0.000 1.093 577 I HN -0.008 nan 8.210 nan 0.000 0.430 578 K N 1.814 121.661 120.400 -0.923 0.000 2.032 578 K HA -0.195 4.125 4.320 0.000 0.000 0.209 578 K C 1.904 178.201 176.600 -0.505 0.000 1.048 578 K CA 2.022 57.569 56.287 -1.234 0.000 0.927 578 K CB -0.113 31.921 32.500 -0.776 0.000 0.712 578 K HN 0.361 nan 8.250 nan 0.000 0.441 579 N N 1.312 119.829 118.700 -0.305 0.000 2.166 579 N HA -0.172 4.568 4.740 0.000 0.000 0.186 579 N C 1.812 177.242 175.510 -0.133 0.000 1.019 579 N CA 0.772 53.722 53.050 -0.167 0.000 0.856 579 N CB -0.238 38.177 38.487 -0.120 0.000 0.993 579 N HN 0.254 nan 8.380 nan 0.000 0.426 580 L N 0.996 122.131 121.223 -0.146 0.000 2.017 580 L HA -0.194 4.146 4.340 0.000 0.000 0.208 580 L C 2.043 178.879 176.870 -0.058 0.000 1.073 580 L CA 1.425 56.212 54.840 -0.088 0.000 0.745 580 L CB -0.321 41.696 42.059 -0.071 0.000 0.894 580 L HN 0.140 nan 8.230 nan 0.000 0.432 581 N N 0.281 118.935 118.700 -0.077 0.000 2.120 581 N HA -0.292 4.448 4.740 0.000 0.000 0.188 581 N C 1.871 177.400 175.510 0.032 0.000 1.024 581 N CA 1.776 54.841 53.050 0.026 0.000 0.852 581 N CB -0.087 38.464 38.487 0.107 0.000 1.003 581 N HN 0.212 nan 8.380 nan 0.000 0.424 582 K N 0.634 121.021 120.400 -0.021 0.000 2.057 582 K HA -0.139 4.181 4.320 0.000 0.000 0.206 582 K C 2.001 178.597 176.600 -0.007 0.000 1.050 582 K CA 1.089 57.376 56.287 0.001 0.000 0.935 582 K CB -0.148 32.339 32.500 -0.022 0.000 0.715 582 K HN 0.102 nan 8.250 nan 0.000 0.439 583 K N 0.405 120.782 120.400 -0.037 0.000 2.103 583 K HA -0.124 4.196 4.320 0.000 0.000 0.207 583 K C 1.725 178.282 176.600 -0.072 0.000 1.048 583 K CA 1.461 57.715 56.287 -0.056 0.000 0.930 583 K CB 0.066 32.525 32.500 -0.069 0.000 0.716 583 K HN 0.023 nan 8.250 nan 0.000 0.444 584 V N 1.704 121.594 119.914 -0.041 0.000 2.379 584 V HA -0.209 3.911 4.120 0.000 0.000 0.245 584 V C 1.747 177.871 176.094 0.050 0.000 1.044 584 V CA 1.969 64.244 62.300 -0.043 0.000 1.036 584 V CB -0.450 31.416 31.823 0.073 0.000 0.664 584 V HN 0.380 nan 8.190 nan 0.000 0.453 585 D N 0.276 120.741 120.400 0.108 0.000 2.097 585 D HA -0.155 4.486 4.640 0.000 0.000 0.195 585 D C 1.918 178.296 176.300 0.130 0.000 0.989 585 D CA 1.518 55.615 54.000 0.162 0.000 0.827 585 D CB -0.350 40.527 40.800 0.128 0.000 0.966 585 D HN 0.398 nan 8.370 nan 0.000 0.456 586 D N 0.187 120.622 120.400 0.058 0.000 2.117 586 D HA -0.080 4.560 4.640 0.000 0.000 0.198 586 D C 2.166 178.469 176.300 0.006 0.000 0.982 586 D CA 1.220 55.243 54.000 0.039 0.000 0.828 586 D CB -0.698 40.107 40.800 0.009 0.000 0.967 586 D HN 0.248 nan 8.370 nan 0.000 0.464 587 G N 0.163 108.913 108.800 -0.084 0.000 2.491 587 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 587 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 587 G C 1.545 176.338 174.900 -0.179 0.000 1.180 587 G CA 0.407 45.380 45.100 -0.212 0.000 0.774 587 G HN 0.274 nan 8.290 nan 0.000 0.562 588 F N -0.267 119.716 119.950 0.056 0.000 2.325 588 F HA 0.095 4.622 4.527 0.000 0.000 0.299 588 F C 2.389 178.317 175.800 0.214 0.000 1.090 588 F CA 0.200 58.273 58.000 0.120 0.000 1.392 588 F CB -0.019 39.111 39.000 0.217 0.000 1.053 588 F HN 0.139 nan 8.300 nan 0.000 0.521 589 L N 0.412 121.831 121.223 0.327 0.000 2.027 589 L HA -0.186 4.154 4.340 0.000 0.000 0.206 589 L C 1.742 178.740 176.870 0.213 0.000 1.074 589 L CA 1.954 56.955 54.840 0.268 0.000 0.745 589 L CB -0.888 41.275 42.059 0.173 0.000 0.898 589 L HN -0.088 nan 8.230 nan 0.000 0.433 590 D N -0.701 119.774 120.400 0.124 0.000 2.097 590 D HA -0.153 4.487 4.640 0.000 0.000 0.195 590 D C 2.375 178.725 176.300 0.082 0.000 0.989 590 D CA 1.620 55.671 54.000 0.084 0.000 0.827 590 D CB -0.423 40.387 40.800 0.017 0.000 0.966 590 D HN 0.250 nan 8.370 nan 0.000 0.456 591 V N -0.105 119.808 119.914 -0.001 0.000 2.332 591 V HA -0.239 3.881 4.120 0.000 0.000 0.248 591 V C 2.056 178.093 176.094 -0.095 0.000 1.055 591 V CA 1.539 63.760 62.300 -0.133 0.000 1.038 591 V CB -0.551 31.112 31.823 -0.266 0.000 0.651 591 V HN 0.314 nan 8.190 nan 0.000 0.450 592 W N -0.363 121.034 121.300 0.162 0.000 2.476 592 W HA -0.077 4.583 4.660 0.000 0.000 0.281 592 W C 2.602 179.192 176.519 0.119 0.000 1.230 592 W CA 1.127 58.553 57.345 0.134 0.000 1.287 592 W CB -0.514 29.008 29.460 0.104 0.000 1.108 592 W HN 0.084 nan 8.180 nan 0.000 0.567 593 T N -0.398 114.346 114.554 0.316 0.000 2.777 593 T HA -0.293 4.057 4.350 0.000 0.000 0.266 593 T C 1.345 176.161 174.700 0.193 0.000 1.040 593 T CA 1.544 63.773 62.100 0.215 0.000 1.141 593 T CB -0.654 68.311 68.868 0.163 0.000 0.868 593 T HN 0.228 nan 8.240 nan 0.000 0.444 594 Y N 2.530 122.866 120.300 0.060 0.000 2.145 594 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 594 Y C 2.210 178.127 175.900 0.029 0.000 1.145 594 Y CA 1.444 59.557 58.100 0.022 0.000 1.148 594 Y CB -0.344 38.104 38.460 -0.020 0.000 0.981 594 Y HN 0.103 nan 8.280 nan 0.000 0.507 595 N N 0.557 119.408 118.700 0.252 0.000 2.120 595 N HA -0.170 4.570 4.740 0.000 0.000 0.188 595 N C 1.949 177.525 175.510 0.109 0.000 1.024 595 N CA 1.549 54.697 53.050 0.162 0.000 0.852 595 N CB -0.839 37.758 38.487 0.182 0.000 1.003 595 N HN 0.545 nan 8.380 nan 0.000 0.424 596 A N 1.356 124.273 122.820 0.162 0.000 1.845 596 A HA -0.160 4.160 4.320 0.000 0.000 0.215 596 A C 2.076 179.675 177.584 0.026 0.000 1.195 596 A CA 1.600 53.703 52.037 0.109 0.000 0.616 596 A CB -0.721 18.352 19.000 0.121 0.000 0.832 596 A HN 0.351 nan 8.150 nan 0.000 0.443 597 E N -0.447 119.752 120.200 -0.003 0.000 2.058 597 E HA -0.185 4.166 4.350 0.000 0.000 0.194 597 E C 2.000 178.540 176.600 -0.100 0.000 0.997 597 E CA 1.093 57.465 56.400 -0.046 0.000 0.801 597 E CB -0.293 29.377 29.700 -0.049 0.000 0.746 597 E HN 0.413 nan 8.360 nan 0.000 0.450 598 L N 1.066 122.170 121.223 -0.199 0.000 2.042 598 L HA -0.158 4.182 4.340 0.000 0.000 0.210 598 L C 2.379 179.175 176.870 -0.124 0.000 1.076 598 L CA 1.328 56.021 54.840 -0.244 0.000 0.749 598 L CB -0.641 41.123 42.059 -0.492 0.000 0.893 598 L HN 0.218 nan 8.230 nan 0.000 0.432 599 L N -0.890 120.290 121.223 -0.073 0.000 2.027 599 L HA -0.142 4.198 4.340 0.000 0.000 0.206 599 L C 2.474 179.329 176.870 -0.025 0.000 1.074 599 L CA 1.509 56.332 54.840 -0.028 0.000 0.745 599 L CB -0.664 41.402 42.059 0.012 0.000 0.898 599 L HN -0.013 nan 8.230 nan 0.000 0.433 600 V N -0.352 119.549 119.914 -0.022 0.000 2.295 600 V HA -0.264 3.856 4.120 0.000 0.000 0.246 600 V C 2.504 178.583 176.094 -0.024 0.000 1.049 600 V CA 1.668 63.958 62.300 -0.016 0.000 1.024 600 V CB -0.707 31.110 31.823 -0.010 0.000 0.648 600 V HN 0.479 nan 8.190 nan 0.000 0.447 601 L N -0.551 120.649 121.223 -0.037 0.000 2.079 601 L HA -0.175 4.165 4.340 0.000 0.000 0.210 601 L C 2.241 179.091 176.870 -0.032 0.000 1.081 601 L CA 2.227 57.044 54.840 -0.038 0.000 0.752 601 L CB -0.680 41.345 42.059 -0.057 0.000 0.896 601 L HN 0.278 nan 8.230 nan 0.000 0.433 602 L N -0.417 120.785 121.223 -0.036 0.000 2.162 602 L HA -0.035 4.305 4.340 0.000 0.000 0.205 602 L C 2.573 179.430 176.870 -0.020 0.000 1.086 602 L CA 1.052 55.876 54.840 -0.027 0.000 0.778 602 L CB -0.731 41.310 42.059 -0.030 0.000 0.928 602 L HN 0.155 nan 8.230 nan 0.000 0.446 603 E N -0.339 119.847 120.200 -0.023 0.000 2.208 603 E HA -0.120 4.230 4.350 0.000 0.000 0.193 603 E C 1.826 178.414 176.600 -0.021 0.000 0.988 603 E CA 0.484 56.868 56.400 -0.027 0.000 0.828 603 E CB -0.204 29.479 29.700 -0.029 0.000 0.763 603 E HN 0.431 nan 8.360 nan 0.000 0.478 604 N N 1.127 119.820 118.700 -0.012 0.000 2.142 604 N HA -0.166 4.574 4.740 0.000 0.000 0.186 604 N C 1.799 177.312 175.510 0.005 0.000 1.023 604 N CA 1.104 54.153 53.050 -0.003 0.000 0.852 604 N CB -0.280 38.205 38.487 -0.003 0.000 0.998 604 N HN 0.188 nan 8.380 nan 0.000 0.424 605 E N 1.199 121.401 120.200 0.003 0.000 2.038 605 E HA -0.104 4.246 4.350 0.000 0.000 0.195 605 E C 1.816 178.433 176.600 0.029 0.000 1.000 605 E CA 1.282 57.690 56.400 0.014 0.000 0.803 605 E CB 0.070 29.774 29.700 0.007 0.000 0.750 605 E HN 0.154 nan 8.360 nan 0.000 0.448 606 R N -0.240 120.269 120.500 0.015 0.000 2.096 606 R HA -0.081 4.259 4.340 0.000 0.000 0.235 606 R C 2.447 178.758 176.300 0.018 0.000 1.127 606 R CA 1.662 57.774 56.100 0.019 0.000 0.968 606 R CB -1.076 29.212 30.300 -0.020 0.000 0.861 606 R HN 0.288 nan 8.270 nan 0.000 0.440 607 T N 2.180 116.729 114.554 -0.008 0.000 2.674 607 T HA -0.038 4.313 4.350 0.000 0.000 0.265 607 T C 2.093 176.809 174.700 0.028 0.000 1.039 607 T CA 1.014 63.099 62.100 -0.025 0.000 1.150 607 T CB -0.175 68.681 68.868 -0.021 0.000 0.864 607 T HN 0.120 nan 8.240 nan 0.000 0.427 608 L N 0.963 122.234 121.223 0.080 0.000 2.017 608 L HA -0.136 4.204 4.340 0.000 0.000 0.208 608 L C 2.531 179.462 176.870 0.102 0.000 1.073 608 L CA 1.292 56.202 54.840 0.118 0.000 0.745 608 L CB -0.707 41.390 42.059 0.063 0.000 0.894 608 L HN 0.178 nan 8.230 nan 0.000 0.432 609 D N -0.212 120.256 120.400 0.112 0.000 2.182 609 D HA -0.222 4.418 4.640 0.000 0.000 0.201 609 D C 1.894 178.233 176.300 0.064 0.000 0.986 609 D CA 1.167 55.275 54.000 0.180 0.000 0.847 609 D CB -0.199 40.757 40.800 0.260 0.000 0.942 609 D HN 0.214 nan 8.370 nan 0.000 0.467 610 F N 1.770 121.626 119.950 -0.157 0.000 2.102 610 F HA -0.221 4.306 4.527 0.000 0.000 0.298 610 F C 2.377 177.993 175.800 -0.306 0.000 1.105 610 F CA 1.592 59.420 58.000 -0.288 0.000 1.239 610 F CB -0.386 38.415 39.000 -0.332 0.000 0.991 610 F HN 0.040 nan 8.300 nan 0.000 0.474 611 H N -0.489 118.440 119.070 -0.234 0.000 2.293 611 H HA -0.160 4.396 4.556 0.000 0.000 0.300 611 H C 2.052 177.222 175.328 -0.264 0.000 1.082 611 H CA 1.747 57.632 56.048 -0.271 0.000 1.308 611 H CB -0.927 28.721 29.762 -0.189 0.000 1.375 611 H HN 0.276 nan 8.280 nan 0.000 0.495 612 D N 0.385 120.753 120.400 -0.054 0.000 2.149 612 D HA -0.160 4.480 4.640 0.000 0.000 0.194 612 D C 2.434 178.595 176.300 -0.233 0.000 1.001 612 D CA 1.648 55.602 54.000 -0.078 0.000 0.849 612 D CB -0.195 40.647 40.800 0.071 0.000 0.939 612 D HN 0.222 nan 8.370 nan 0.000 0.449 613 S N -0.592 114.779 115.700 -0.549 0.000 2.368 613 S HA -0.136 4.334 4.470 0.000 0.000 0.225 613 S C 1.810 176.065 174.600 -0.575 0.000 1.030 613 S CA 1.202 58.853 58.200 -0.914 0.000 0.999 613 S CB -0.301 62.076 63.200 -1.371 0.000 0.844 613 S HN 0.255 nan 8.310 nan 0.000 0.459 614 N N 1.101 119.414 118.700 -0.644 0.000 2.120 614 N HA -0.073 4.668 4.740 0.000 0.000 0.188 614 N C 1.832 176.968 175.510 -0.622 0.000 1.024 614 N CA 1.452 54.049 53.050 -0.756 0.000 0.852 614 N CB -0.768 37.003 38.487 -1.192 0.000 1.003 614 N HN 0.301 nan 8.380 nan 0.000 0.424 615 V N 1.814 121.465 119.914 -0.439 0.000 2.237 615 V HA -0.247 3.873 4.120 0.000 0.000 0.245 615 V C 2.486 178.521 176.094 -0.099 0.000 1.046 615 V CA 1.728 63.889 62.300 -0.232 0.000 1.007 615 V CB -0.578 31.147 31.823 -0.163 0.000 0.638 615 V HN 0.255 nan 8.190 nan 0.000 0.445 616 K N 1.231 121.590 120.400 -0.068 0.000 2.077 616 K HA -0.258 4.062 4.320 0.000 0.000 0.213 616 K C 1.736 178.419 176.600 0.138 0.000 1.051 616 K CA 2.359 58.721 56.287 0.124 0.000 0.929 616 K CB -0.549 32.032 32.500 0.134 0.000 0.715 616 K HN 0.503 nan 8.250 nan 0.000 0.451 617 N N 0.165 118.853 118.700 -0.021 0.000 2.331 617 N HA -0.116 4.624 4.740 0.000 0.000 0.180 617 N C 1.549 177.060 175.510 0.002 0.000 1.019 617 N CA 1.075 54.113 53.050 -0.019 0.000 0.881 617 N CB -0.286 38.134 38.487 -0.113 0.000 0.972 617 N HN 0.195 nan 8.380 nan 0.000 0.435 618 L N 0.106 121.312 121.223 -0.030 0.000 2.072 618 L HA -0.071 4.269 4.340 0.000 0.000 0.205 618 L C 2.123 179.063 176.870 0.116 0.000 1.079 618 L CA 1.366 56.203 54.840 -0.006 0.000 0.752 618 L CB -0.929 41.078 42.059 -0.087 0.000 0.906 618 L HN 0.072 nan 8.230 nan 0.000 0.436 619 Y N 0.725 121.082 120.300 0.095 0.000 2.036 619 Y HA -0.262 4.288 4.550 0.000 0.000 0.273 619 Y C 2.518 178.530 175.900 0.186 0.000 1.135 619 Y CA 2.172 60.410 58.100 0.230 0.000 1.106 619 Y CB -0.354 38.310 38.460 0.341 0.000 0.976 619 Y HN 0.223 nan 8.280 nan 0.000 0.483 620 E N 0.710 121.069 120.200 0.265 0.000 2.208 620 E HA -0.296 4.054 4.350 0.000 0.000 0.202 620 E C 2.096 178.693 176.600 -0.004 0.000 1.014 620 E CA 1.672 58.138 56.400 0.110 0.000 0.819 620 E CB -0.380 29.405 29.700 0.142 0.000 0.735 620 E HN 0.543 nan 8.360 nan 0.000 0.469 621 K N 0.227 120.626 120.400 -0.002 0.000 2.031 621 K HA -0.040 4.280 4.320 0.000 0.000 0.205 621 K C 2.118 178.653 176.600 -0.107 0.000 1.049 621 K CA 1.100 57.368 56.287 -0.030 0.000 0.939 621 K CB -0.054 32.446 32.500 -0.001 0.000 0.717 621 K HN 0.065 nan 8.250 nan 0.000 0.438 622 A N 2.007 124.729 122.820 -0.163 0.000 1.902 622 A HA -0.199 4.122 4.320 0.000 0.000 0.217 622 A C 2.171 179.395 177.584 -0.600 0.000 1.181 622 A CA 1.601 53.418 52.037 -0.367 0.000 0.623 622 A CB -0.644 18.119 19.000 -0.394 0.000 0.818 622 A HN 0.448 nan 8.150 nan 0.000 0.443 623 R N 0.554 120.748 120.500 -0.510 0.000 2.115 623 R HA -0.200 4.140 4.340 0.000 0.000 0.239 623 R C 2.348 178.524 176.300 -0.207 0.000 1.133 623 R CA 2.618 58.529 56.100 -0.314 0.000 0.935 623 R CB -0.496 29.713 30.300 -0.152 0.000 0.853 623 R HN 0.606 nan 8.270 nan 0.000 0.433 624 S N -0.496 115.124 115.700 -0.134 0.000 2.481 624 S HA -0.138 4.332 4.470 0.000 0.000 0.231 624 S C 1.922 176.475 174.600 -0.078 0.000 0.996 624 S CA 0.906 59.062 58.200 -0.073 0.000 0.942 624 S CB -0.047 63.135 63.200 -0.031 0.000 0.768 624 S HN 0.516 nan 8.310 nan 0.000 0.520 625 Q N 0.428 120.141 119.800 -0.145 0.000 2.123 625 Q HA 0.080 4.420 4.340 0.000 0.000 0.199 625 Q C 1.890 177.798 176.000 -0.154 0.000 0.966 625 Q CA 1.187 56.920 55.803 -0.116 0.000 0.845 625 Q CB -0.091 28.536 28.738 -0.185 0.000 0.907 625 Q HN 0.644 nan 8.270 nan 0.000 0.439 626 L N -1.266 119.764 121.223 -0.322 0.000 2.194 626 L HA 0.101 4.441 4.340 0.000 0.000 0.197 626 L C 1.438 178.253 176.870 -0.092 0.000 1.106 626 L CA 0.436 55.090 54.840 -0.309 0.000 0.785 626 L CB -0.243 41.490 42.059 -0.543 0.000 0.960 626 L HN 0.164 nan 8.230 nan 0.000 0.465 627 R N -0.839 119.589 120.500 -0.119 0.000 3.656 627 R HA -0.256 4.085 4.340 0.000 0.000 0.188 627 R C 1.569 177.847 176.300 -0.036 0.000 0.668 627 R CA 1.677 57.751 56.100 -0.044 0.000 1.131 627 R CB -1.584 28.715 30.300 -0.002 0.000 0.848 627 R HN 0.318 nan 8.270 nan 0.000 0.613 628 N N 1.259 119.960 118.700 0.001 0.000 2.290 628 N HA -0.025 4.715 4.740 0.000 0.000 0.179 628 N C 0.802 176.316 175.510 0.008 0.000 1.016 628 N CA 1.167 54.241 53.050 0.041 0.000 0.871 628 N CB -0.383 38.145 38.487 0.067 0.000 0.987 628 N HN 0.453 nan 8.380 nan 0.000 0.431 629 N N 0.953 119.638 118.700 -0.026 0.000 2.617 629 N HA 0.137 4.877 4.740 0.000 0.000 0.198 629 N C 0.079 175.256 175.510 -0.555 0.000 1.317 629 N CA -0.082 52.910 53.050 -0.096 0.000 0.892 629 N CB 0.206 38.836 38.487 0.238 0.000 1.041 629 N HN 0.188 nan 8.380 nan 0.000 0.450 630 A N 0.986 123.333 122.820 -0.788 0.000 2.549 630 A HA 0.362 4.682 4.320 0.000 0.000 0.291 630 A C -1.521 175.720 177.584 -0.572 0.000 1.034 630 A CA -1.075 50.383 52.037 -0.965 0.000 0.655 630 A CB 1.067 19.637 19.000 -0.717 0.000 1.299 630 A HN 0.199 nan 8.150 nan 0.000 0.427 631 K N 0.677 120.844 120.400 -0.388 0.000 2.267 631 K HA 0.715 5.035 4.320 0.000 0.000 0.246 631 K C -0.876 175.645 176.600 -0.132 0.000 0.954 631 K CA -0.649 55.564 56.287 -0.124 0.000 0.824 631 K CB 2.080 34.599 32.500 0.032 0.000 1.167 631 K HN 0.579 nan 8.250 nan 0.000 0.431 632 E N 2.411 122.529 120.200 -0.137 0.000 2.166 632 E HA 0.045 4.395 4.350 0.000 0.000 0.279 632 E C 0.576 177.079 176.600 -0.163 0.000 1.095 632 E CA -0.395 55.856 56.400 -0.249 0.000 0.888 632 E CB 0.498 30.086 29.700 -0.187 0.000 1.041 632 E HN 0.467 nan 8.360 nan 0.000 0.414 633 I N 1.803 122.268 120.570 -0.175 0.000 2.296 633 I HA 0.124 4.294 4.170 0.000 0.000 0.242 633 I C 1.263 177.333 176.117 -0.078 0.000 1.087 633 I CA 1.077 62.323 61.300 -0.090 0.000 1.393 633 I CB -1.296 36.668 38.000 -0.059 0.000 1.093 633 I HN 0.672 nan 8.210 nan 0.000 0.421 634 G N 0.183 108.926 108.800 -0.096 0.000 2.359 634 G HA2 -0.085 3.875 3.960 0.000 0.000 0.303 634 G HA3 -0.085 3.875 3.960 0.000 0.000 0.303 634 G C -0.183 174.722 174.900 0.008 0.000 1.293 634 G CA -0.264 44.800 45.100 -0.061 0.000 0.964 634 G HN 0.113 nan 8.290 nan 0.000 0.531 635 N N -0.458 118.281 118.700 0.065 0.000 2.661 635 N HA -0.217 4.523 4.740 0.000 0.000 0.249 635 N C 1.477 177.080 175.510 0.154 0.000 1.142 635 N CA 2.806 55.923 53.050 0.110 0.000 0.727 635 N CB -0.979 37.572 38.487 0.106 0.000 1.099 635 N HN 2.578 nan 8.380 nan 0.000 0.558 636 G N -1.298 107.595 108.800 0.155 0.000 2.198 636 G HA2 -0.317 3.643 3.960 0.000 0.000 0.257 636 G HA3 -0.317 3.643 3.960 0.000 0.000 0.257 636 G C 0.121 175.228 174.900 0.345 0.000 1.042 636 G CA 0.394 45.666 45.100 0.286 0.000 0.791 636 G HN 0.542 nan 8.290 nan 0.000 0.502 637 C N -0.590 118.775 119.300 0.108 0.000 2.507 637 C HA 0.834 5.294 4.460 0.000 0.000 0.319 637 C C -0.178 174.689 174.990 -0.205 0.000 1.208 637 C CA -1.026 58.052 59.018 0.101 0.000 1.619 637 C CB 0.974 28.778 27.740 0.107 0.000 2.230 637 C HN 0.344 nan 8.230 nan 0.000 0.492 638 F N 1.307 121.228 119.950 -0.047 0.000 2.467 638 F HA 0.444 4.971 4.527 0.000 0.000 0.336 638 F C 0.296 175.899 175.800 -0.328 0.000 1.123 638 F CA -0.536 57.314 58.000 -0.250 0.000 0.964 638 F CB 1.059 39.789 39.000 -0.450 0.000 1.136 638 F HN 0.548 nan 8.300 nan 0.000 0.447 639 E N 3.874 123.996 120.200 -0.131 0.000 2.055 639 E HA 0.359 4.709 4.350 0.000 0.000 0.274 639 E C -0.535 175.952 176.600 -0.189 0.000 0.949 639 E CA -0.491 55.870 56.400 -0.065 0.000 0.775 639 E CB 0.629 30.340 29.700 0.018 0.000 1.097 639 E HN 0.381 nan 8.360 nan 0.000 0.404 640 F N 2.226 122.102 119.950 -0.122 0.000 2.373 640 F HA -0.022 4.505 4.527 0.000 0.000 0.285 640 F C 1.173 176.869 175.800 -0.172 0.000 1.256 640 F CA 0.697 58.531 58.000 -0.278 0.000 1.297 640 F CB 0.174 39.065 39.000 -0.183 0.000 1.400 640 F HN 0.599 nan 8.300 nan 0.000 0.505 641 Y N -2.454 117.847 120.300 0.001 0.000 2.912 641 Y HA 0.011 4.561 4.550 0.000 0.000 0.250 641 Y C 0.964 176.873 175.900 0.014 0.000 1.073 641 Y CA -0.390 57.696 58.100 -0.024 0.000 1.275 641 Y CB 0.044 38.471 38.460 -0.055 0.000 1.470 641 Y HN 0.466 nan 8.280 nan 0.000 0.447 642 H N 0.477 119.749 119.070 0.338 0.000 2.794 642 H HA 0.248 4.804 4.556 0.000 0.000 0.256 642 H C -0.488 174.915 175.328 0.126 0.000 1.637 642 H CA -1.175 55.001 56.048 0.214 0.000 1.222 642 H CB -0.842 29.062 29.762 0.236 0.000 1.545 642 H HN -0.173 nan 8.280 nan 0.000 0.518 643 K N -0.082 120.433 120.400 0.193 0.000 4.971 643 K HA -0.224 4.096 4.320 0.000 0.000 0.296 643 K C -0.193 176.406 176.600 -0.002 0.000 0.724 643 K CA 0.411 56.739 56.287 0.068 0.000 0.844 643 K CB -1.692 30.844 32.500 0.059 0.000 1.993 643 K HN 0.746 nan 8.250 nan 0.000 0.384 644 c N 3.747 122.191 118.600 -0.261 0.000 2.667 644 c HA 0.023 4.593 4.570 0.000 0.000 0.392 644 c C 0.972 174.895 174.090 -0.277 0.000 1.332 644 c CA -0.567 55.520 56.329 -0.403 0.000 1.594 644 c CB -1.523 40.152 42.510 -1.393 0.000 2.345 644 c HN 0.739 nan 8.230 nan 0.000 0.594 645 D N 3.588 123.917 120.400 -0.119 0.000 2.393 645 D HA 0.141 4.781 4.640 0.000 0.000 0.246 645 D C 0.844 177.123 176.300 -0.035 0.000 1.275 645 D CA -0.298 53.662 54.000 -0.067 0.000 0.979 645 D CB 0.563 41.339 40.800 -0.040 0.000 1.101 645 D HN 0.475 nan 8.370 nan 0.000 0.505 646 D N -0.303 120.104 120.400 0.012 0.000 2.137 646 D HA -0.234 4.406 4.640 0.000 0.000 0.189 646 D C 2.112 178.413 176.300 0.002 0.000 0.998 646 D CA 2.707 56.736 54.000 0.048 0.000 0.839 646 D CB -0.782 40.046 40.800 0.046 0.000 0.962 646 D HN 0.539 nan 8.370 nan 0.000 0.446 647 A N -0.145 122.666 122.820 -0.014 0.000 2.032 647 A HA -0.237 4.083 4.320 0.000 0.000 0.221 647 A C 2.427 179.998 177.584 -0.021 0.000 1.165 647 A CA 1.823 53.845 52.037 -0.025 0.000 0.645 647 A CB -1.117 17.862 19.000 -0.034 0.000 0.807 647 A HN 0.515 nan 8.150 nan 0.000 0.453 648 c N -1.050 117.538 118.600 -0.020 0.000 2.500 648 c HA -0.004 4.566 4.570 0.000 0.000 0.279 648 c C 2.699 176.814 174.090 0.042 0.000 1.288 648 c CA 1.317 57.651 56.329 0.009 0.000 1.710 648 c CB -0.940 41.556 42.510 -0.023 0.000 2.052 648 c HN 0.592 nan 8.230 nan 0.000 0.488 649 M N 1.012 120.613 119.600 0.000 0.000 2.108 649 M HA -0.115 4.366 4.480 0.000 0.000 0.261 649 M C 1.979 178.255 176.300 -0.041 0.000 1.066 649 M CA 1.962 57.276 55.300 0.023 0.000 1.107 649 M CB -1.741 30.931 32.600 0.121 0.000 1.356 649 M HN 0.545 nan 8.290 nan 0.000 0.406 650 E N 1.082 121.251 120.200 -0.052 0.000 2.110 650 E HA -0.139 4.211 4.350 0.000 0.000 0.193 650 E C 1.946 178.522 176.600 -0.040 0.000 0.988 650 E CA 2.132 58.487 56.400 -0.076 0.000 0.804 650 E CB -0.230 29.437 29.700 -0.055 0.000 0.745 650 E HN 0.530 nan 8.360 nan 0.000 0.458 651 S N -0.726 114.986 115.700 0.019 0.000 2.383 651 S HA -0.156 4.314 4.470 0.000 0.000 0.229 651 S C 2.084 176.750 174.600 0.110 0.000 1.030 651 S CA 1.349 59.596 58.200 0.078 0.000 1.002 651 S CB -0.708 62.568 63.200 0.127 0.000 0.829 651 S HN 0.140 nan 8.310 nan 0.000 0.467 652 V N 2.366 122.318 119.914 0.062 0.000 2.323 652 V HA -0.098 4.022 4.120 0.000 0.000 0.244 652 V C 2.972 178.983 176.094 -0.138 0.000 1.041 652 V CA 1.882 64.143 62.300 -0.065 0.000 1.025 652 V CB -0.795 30.941 31.823 -0.145 0.000 0.656 652 V HN 0.459 nan 8.190 nan 0.000 0.451 653 R N 1.668 122.009 120.500 -0.265 0.000 2.070 653 R HA -0.144 4.196 4.340 0.000 0.000 0.232 653 R C 1.943 178.213 176.300 -0.050 0.000 1.138 653 R CA 1.724 57.606 56.100 -0.363 0.000 0.936 653 R CB -0.779 29.236 30.300 -0.475 0.000 0.839 653 R HN 0.711 nan 8.270 nan 0.000 0.429 654 N N 0.662 119.347 118.700 -0.025 0.000 2.567 654 N HA -0.054 4.686 4.740 0.000 0.000 0.195 654 N C 1.018 176.553 175.510 0.041 0.000 1.242 654 N CA 1.168 54.233 53.050 0.024 0.000 0.884 654 N CB 0.225 38.721 38.487 0.014 0.000 1.007 654 N HN 0.440 nan 8.380 nan 0.000 0.450 655 G N -0.083 108.743 108.800 0.044 0.000 2.302 655 G HA2 -0.470 3.490 3.960 0.000 0.000 0.263 655 G HA3 -0.470 3.490 3.960 0.000 0.000 0.263 655 G C 1.072 176.020 174.900 0.081 0.000 0.995 655 G CA 1.603 46.738 45.100 0.059 0.000 0.622 655 G HN 0.646 nan 8.290 nan 0.000 0.538 656 T N -2.604 111.997 114.554 0.078 0.000 2.523 656 T HA -0.062 4.288 4.350 0.000 0.000 0.253 656 T C 1.664 176.456 174.700 0.154 0.000 1.139 656 T CA 2.191 64.339 62.100 0.080 0.000 1.230 656 T CB -0.536 68.357 68.868 0.041 0.000 0.871 656 T HN 1.637 nan 8.240 nan 0.000 0.396 657 Y N 2.541 122.842 120.300 0.002 0.000 2.657 657 Y HA -0.494 4.056 4.550 0.000 0.000 0.483 657 Y C 0.596 176.523 175.900 0.045 0.000 1.002 657 Y CA 2.770 60.887 58.100 0.028 0.000 3.149 657 Y CB -1.681 36.809 38.460 0.050 0.000 0.997 657 Y HN 0.755 nan 8.280 nan 0.000 0.589 658 D N -0.518 119.939 120.400 0.095 0.000 2.802 658 D HA -0.271 4.369 4.640 0.000 0.000 0.229 658 D C -0.863 175.353 176.300 -0.139 0.000 1.203 658 D CA 1.473 55.481 54.000 0.013 0.000 0.712 658 D CB -1.304 39.505 40.800 0.015 0.000 0.973 658 D HN 0.552 nan 8.370 nan 0.000 0.407 659 Y N 0.623 120.609 120.300 -0.523 0.000 2.326 659 Y HA 0.490 5.040 4.550 0.000 0.000 0.331 659 Y C -1.837 173.991 175.900 -0.121 0.000 0.962 659 Y CA -2.724 55.111 58.100 -0.443 0.000 1.167 659 Y CB 1.252 39.238 38.460 -0.790 0.000 1.148 659 Y HN 0.046 nan 8.280 nan 0.000 0.463 660 P HA 0.000 nan 4.420 nan 0.000 0.216 660 P CA 0.000 63.078 63.100 -0.037 0.000 0.800 660 P CB 0.000 31.707 31.700 0.012 0.000 0.726