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 1rvt_1_K 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 -0.001 0.000 0.244 501 G C 0.000 174.889 174.900 -0.019 0.000 0.946 501 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 502 L N -0.080 121.135 121.223 -0.013 0.000 2.291 502 L HA 0.376 4.716 4.340 -0.001 0.000 0.214 502 L C 1.647 178.242 176.870 -0.458 0.000 1.120 502 L CA 1.431 56.134 54.840 -0.227 0.000 0.799 502 L CB -0.452 41.433 42.059 -0.290 0.000 0.925 502 L HN 0.519 nan 8.230 nan 0.000 0.446 503 F N -1.377 118.552 119.950 -0.035 0.000 2.653 503 F HA 0.392 4.919 4.527 -0.001 0.000 0.304 503 F C 1.849 177.638 175.800 -0.019 0.000 1.092 503 F CA 0.279 58.264 58.000 -0.025 0.000 1.279 503 F CB -0.214 38.763 39.000 -0.039 0.000 1.044 503 F HN 0.049 nan 8.300 nan 0.000 0.564 504 G N 0.542 109.379 108.800 0.062 0.000 2.196 504 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.268 504 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.268 504 G C 1.287 176.111 174.900 -0.126 0.000 0.975 504 G CA 0.674 45.789 45.100 0.026 0.000 0.648 504 G HN 0.567 nan 8.290 nan 0.000 0.538 505 A N 0.099 122.774 122.820 -0.240 0.000 1.865 505 A HA 0.591 4.910 4.320 -0.001 0.000 0.216 505 A C 1.323 178.568 177.584 -0.566 0.000 1.315 505 A CA 0.932 52.539 52.037 -0.717 0.000 0.605 505 A CB -0.194 18.517 19.000 -0.482 0.000 0.984 505 A HN 0.788 nan 8.150 nan 0.000 0.470 506 I N -0.090 120.280 120.570 -0.333 0.000 2.683 506 I HA 0.195 4.364 4.170 -0.001 0.000 0.286 506 I C 1.342 177.340 176.117 -0.199 0.000 1.175 506 I CA 0.704 61.849 61.300 -0.257 0.000 1.429 506 I CB 0.486 38.382 38.000 -0.174 0.000 1.371 506 I HN 0.690 nan 8.210 nan 0.000 0.569 507 A N 4.200 126.906 122.820 -0.189 0.000 2.816 507 A HA -0.180 4.139 4.320 -0.001 0.000 0.270 507 A C 0.946 178.452 177.584 -0.129 0.000 1.413 507 A CA 1.185 53.143 52.037 -0.132 0.000 0.866 507 A CB -2.156 16.788 19.000 -0.092 0.000 1.032 507 A HN 1.036 nan 8.150 nan 0.000 0.642 508 G N -1.199 107.482 108.800 -0.199 0.000 3.306 508 G HA2 0.494 4.453 3.960 -0.001 0.000 0.202 508 G HA3 0.494 4.453 3.960 -0.001 0.000 0.202 508 G C 0.639 175.454 174.900 -0.141 0.000 1.673 508 G CA 0.208 45.212 45.100 -0.161 0.000 0.776 508 G HN 1.148 nan 8.290 nan 0.000 0.740 509 F N 0.178 120.054 119.950 -0.124 0.000 2.771 509 F HA 0.473 4.999 4.527 -0.001 0.000 0.299 509 F C 0.566 176.272 175.800 -0.156 0.000 1.177 509 F CA -0.270 57.641 58.000 -0.148 0.000 1.450 509 F CB -0.188 38.690 39.000 -0.203 0.000 1.114 509 F HN -0.101 nan 8.300 nan 0.000 0.587 510 I N 1.328 121.639 120.570 -0.432 0.000 2.833 510 I HA 0.131 4.301 4.170 -0.001 0.000 0.286 510 I C 0.741 176.715 176.117 -0.237 0.000 1.287 510 I CA -0.311 60.799 61.300 -0.316 0.000 1.046 510 I CB 0.480 38.179 38.000 -0.502 0.000 1.612 510 I HN 0.100 nan 8.210 nan 0.000 0.585 511 E N 2.618 122.744 120.200 -0.123 0.000 2.233 511 E HA -0.217 4.133 4.350 -0.001 0.000 0.210 511 E C 1.130 177.673 176.600 -0.094 0.000 1.046 511 E CA 1.420 57.768 56.400 -0.086 0.000 0.844 511 E CB 0.123 29.806 29.700 -0.029 0.000 0.741 511 E HN 0.756 nan 8.360 nan 0.000 0.465 512 G N -1.092 107.643 108.800 -0.109 0.000 2.788 512 G HA2 0.536 4.496 3.960 -0.001 0.000 0.293 512 G HA3 0.536 4.496 3.960 -0.001 0.000 0.293 512 G C -0.825 173.955 174.900 -0.201 0.000 1.392 512 G CA -0.323 44.712 45.100 -0.107 0.000 0.810 512 G HN 0.194 nan 8.290 nan 0.000 0.508 513 G N -1.643 107.067 108.800 -0.149 0.000 2.491 513 G HA2 0.519 4.479 3.960 -0.001 0.000 0.327 513 G HA3 0.519 4.479 3.960 -0.001 0.000 0.327 513 G C -1.158 173.724 174.900 -0.031 0.000 1.189 513 G CA -0.603 44.373 45.100 -0.206 0.000 0.956 513 G HN 0.381 nan 8.290 nan 0.000 0.491 514 W N 1.661 122.960 121.300 -0.002 0.000 2.278 514 W HA 0.308 4.968 4.660 -0.001 0.000 0.317 514 W C 1.383 177.805 176.519 -0.161 0.000 1.030 514 W CA -0.993 56.314 57.345 -0.063 0.000 1.334 514 W CB 0.348 29.754 29.460 -0.089 0.000 1.215 514 W HN 0.730 nan 8.180 nan 0.000 0.405 515 T N -1.233 113.376 114.554 0.091 0.000 2.897 515 T HA -0.137 4.213 4.350 -0.001 0.000 0.271 515 T C 1.964 176.596 174.700 -0.113 0.000 1.084 515 T CA 1.564 63.665 62.100 0.002 0.000 1.123 515 T CB -0.022 68.856 68.868 0.017 0.000 0.865 515 T HN 0.391 nan 8.240 nan 0.000 0.496 516 G N 1.456 110.079 108.800 -0.296 0.000 2.404 516 G HA2 0.064 4.024 3.960 -0.001 0.000 0.215 516 G HA3 0.064 4.024 3.960 -0.001 0.000 0.215 516 G C 0.552 174.985 174.900 -0.779 0.000 1.174 516 G CA 0.218 44.876 45.100 -0.736 0.000 0.780 516 G HN 0.569 nan 8.290 nan 0.000 0.537 517 L N 1.898 122.716 121.223 -0.676 0.000 2.513 517 L HA 0.230 4.570 4.340 -0.001 0.000 0.272 517 L C 0.627 177.453 176.870 -0.074 0.000 1.187 517 L CA 0.009 54.743 54.840 -0.176 0.000 0.895 517 L CB 0.602 42.777 42.059 0.193 0.000 1.147 517 L HN 0.366 nan 8.230 nan 0.000 0.483 518 I N 1.767 122.317 120.570 -0.033 0.000 3.820 518 I HA 0.308 4.478 4.170 -0.001 0.000 0.323 518 I C -0.307 175.793 176.117 -0.028 0.000 1.482 518 I CA -0.003 61.279 61.300 -0.030 0.000 1.048 518 I CB -0.107 37.871 38.000 -0.036 0.000 1.436 518 I HN 0.645 nan 8.210 nan 0.000 0.575 519 D N 0.444 120.832 120.400 -0.019 0.000 2.582 519 D HA 0.499 5.139 4.640 -0.001 0.000 0.246 519 D C 0.633 176.882 176.300 -0.086 0.000 1.334 519 D CA 0.082 54.056 54.000 -0.043 0.000 0.805 519 D CB 1.490 42.286 40.800 -0.007 0.000 1.087 519 D HN 0.422 nan 8.370 nan 0.000 0.499 520 G N -0.491 108.243 108.800 -0.110 0.000 2.356 520 G HA2 0.189 4.149 3.960 -0.001 0.000 0.294 520 G HA3 0.189 4.149 3.960 -0.001 0.000 0.294 520 G C -0.894 173.916 174.900 -0.150 0.000 1.423 520 G CA -0.774 44.202 45.100 -0.207 0.000 0.806 520 G HN -0.080 nan 8.290 nan 0.000 0.527 521 W N -0.325 120.758 121.300 -0.363 0.000 2.539 521 W HA 0.266 4.926 4.660 -0.001 0.000 0.281 521 W C 0.393 176.711 176.519 -0.335 0.000 1.220 521 W CA 0.430 57.476 57.345 -0.499 0.000 1.332 521 W CB -0.310 28.590 29.460 -0.932 0.000 1.095 521 W HN 0.394 nan 8.180 nan 0.000 0.571 522 Y N -0.288 120.106 120.300 0.157 0.000 2.393 522 Y HA 0.682 5.232 4.550 -0.001 0.000 0.341 522 Y C 0.801 176.719 175.900 0.029 0.000 0.988 522 Y CA -0.696 57.422 58.100 0.030 0.000 1.078 522 Y CB 1.608 40.064 38.460 -0.006 0.000 1.203 522 Y HN -0.179 nan 8.280 nan 0.000 0.453 523 G N 0.963 109.864 108.800 0.167 0.000 2.650 523 G HA2 0.557 4.516 3.960 -0.001 0.000 0.310 523 G HA3 0.557 4.516 3.960 -0.001 0.000 0.310 523 G C -2.312 172.682 174.900 0.157 0.000 1.270 523 G CA -0.801 44.398 45.100 0.166 0.000 0.810 523 G HN 0.426 nan 8.290 nan 0.000 0.493 524 Y N -1.409 119.186 120.300 0.492 0.000 2.602 524 Y HA 0.645 5.195 4.550 -0.001 0.000 0.342 524 Y C 0.969 177.054 175.900 0.307 0.000 1.029 524 Y CA -0.834 57.546 58.100 0.467 0.000 1.080 524 Y CB 2.217 40.829 38.460 0.253 0.000 1.284 524 Y HN 0.651 nan 8.280 nan 0.000 0.485 525 H N 0.456 119.657 119.070 0.218 0.000 2.317 525 H HA 0.063 4.619 4.556 -0.001 0.000 0.291 525 H C -0.295 175.069 175.328 0.061 0.000 0.999 525 H CA 1.721 57.608 56.048 -0.268 0.000 1.336 525 H CB 0.269 29.642 29.762 -0.649 0.000 1.485 525 H HN 0.842 nan 8.280 nan 0.000 0.597 526 H N 1.394 120.629 119.070 0.274 0.000 3.946 526 H HA -0.184 4.372 4.556 -0.001 0.000 0.278 526 H C -1.046 174.381 175.328 0.165 0.000 0.686 526 H CA 1.022 57.183 56.048 0.189 0.000 0.799 526 H CB -1.489 28.334 29.762 0.103 0.000 1.299 526 H HN 0.632 nan 8.280 nan 0.000 0.310 527 Q N 4.185 123.861 119.800 -0.207 0.000 2.965 527 Q HA 0.213 4.553 4.340 -0.001 0.000 0.288 527 Q C -0.379 175.495 176.000 -0.209 0.000 0.974 527 Q CA -0.646 54.991 55.803 -0.277 0.000 0.849 527 Q CB 0.304 28.942 28.738 -0.166 0.000 1.280 527 Q HN 0.626 nan 8.270 nan 0.000 0.441 528 N N 0.462 118.977 118.700 -0.309 0.000 2.467 528 N HA -0.022 4.718 4.740 -0.001 0.000 0.262 528 N C 0.644 176.095 175.510 -0.098 0.000 1.234 528 N CA 0.298 53.270 53.050 -0.129 0.000 0.952 528 N CB 0.960 39.422 38.487 -0.042 0.000 1.158 528 N HN 0.378 nan 8.380 nan 0.000 0.463 529 E N 0.535 120.705 120.200 -0.050 0.000 2.171 529 E HA -0.293 4.057 4.350 -0.001 0.000 0.197 529 E C 1.255 177.835 176.600 -0.032 0.000 0.997 529 E CA 1.351 57.732 56.400 -0.032 0.000 0.810 529 E CB -0.007 29.686 29.700 -0.013 0.000 0.738 529 E HN 0.679 nan 8.360 nan 0.000 0.467 530 Q N -0.387 119.397 119.800 -0.028 0.000 2.167 530 Q HA 0.006 4.345 4.340 -0.001 0.000 0.202 530 Q C 1.011 176.996 176.000 -0.026 0.000 0.970 530 Q CA 0.938 56.731 55.803 -0.016 0.000 0.855 530 Q CB 0.320 29.060 28.738 0.003 0.000 0.911 530 Q HN 0.244 nan 8.270 nan 0.000 0.438 531 G N -1.166 107.598 108.800 -0.061 0.000 2.335 531 G HA2 0.336 4.295 3.960 -0.001 0.000 0.291 531 G HA3 0.336 4.295 3.960 -0.001 0.000 0.291 531 G C -1.484 173.294 174.900 -0.202 0.000 1.261 531 G CA -0.616 44.434 45.100 -0.084 0.000 0.871 531 G HN 0.006 nan 8.290 nan 0.000 0.491 532 S N -1.648 113.949 115.700 -0.172 0.000 2.588 532 S HA 0.990 5.459 4.470 -0.001 0.000 0.275 532 S C 0.074 174.566 174.600 -0.179 0.000 1.130 532 S CA 0.095 58.140 58.200 -0.259 0.000 0.855 532 S CB 1.863 64.985 63.200 -0.130 0.000 1.116 532 S HN 2.225 nan 8.310 nan 0.000 0.472 533 G N 0.235 108.840 108.800 -0.325 0.000 2.321 533 G HA2 0.487 4.447 3.960 -0.001 0.000 0.296 533 G HA3 0.487 4.447 3.960 -0.001 0.000 0.296 533 G C -2.657 171.872 174.900 -0.619 0.000 1.287 533 G CA -0.645 44.253 45.100 -0.337 0.000 0.846 533 G HN 0.485 nan 8.290 nan 0.000 0.508 534 Y N -0.286 119.910 120.300 -0.173 0.000 2.425 534 Y HA 0.726 5.276 4.550 -0.001 0.000 0.344 534 Y C 0.357 176.255 175.900 -0.003 0.000 0.969 534 Y CA -0.292 57.725 58.100 -0.137 0.000 1.052 534 Y CB 2.752 41.121 38.460 -0.152 0.000 1.215 534 Y HN 0.939 nan 8.280 nan 0.000 0.451 535 A N 1.999 124.966 122.820 0.245 0.000 2.411 535 A HA 0.809 5.128 4.320 -0.001 0.000 0.285 535 A C -0.816 176.973 177.584 0.342 0.000 1.129 535 A CA -0.622 51.539 52.037 0.208 0.000 0.736 535 A CB 0.312 19.362 19.000 0.083 0.000 1.186 535 A HN 0.864 nan 8.150 nan 0.000 0.445 536 A N 2.093 125.058 122.820 0.241 0.000 2.388 536 A HA 0.507 4.827 4.320 -0.001 0.000 0.257 536 A C -0.006 177.720 177.584 0.237 0.000 1.095 536 A CA -0.168 52.001 52.037 0.220 0.000 0.791 536 A CB 0.136 19.198 19.000 0.104 0.000 1.029 536 A HN 0.765 nan 8.150 nan 0.000 0.489 537 D N 1.806 122.349 120.400 0.238 0.000 2.325 537 D HA 0.137 4.777 4.640 -0.001 0.000 0.251 537 D C 1.009 177.402 176.300 0.154 0.000 1.196 537 D CA -0.109 54.050 54.000 0.265 0.000 0.866 537 D CB 0.803 41.729 40.800 0.210 0.000 1.101 537 D HN 0.435 nan 8.370 nan 0.000 0.476 538 Q N 3.542 123.414 119.800 0.121 0.000 1.993 538 Q HA -0.175 4.165 4.340 -0.001 0.000 0.202 538 Q C 1.571 177.616 176.000 0.075 0.000 0.984 538 Q CA 1.201 57.042 55.803 0.064 0.000 0.837 538 Q CB -0.468 28.297 28.738 0.046 0.000 0.902 538 Q HN 0.461 nan 8.270 nan 0.000 0.423 539 K N 0.801 121.256 120.400 0.093 0.000 2.044 539 K HA -0.212 4.108 4.320 -0.001 0.000 0.224 539 K C 2.174 178.844 176.600 0.117 0.000 1.056 539 K CA 2.429 58.771 56.287 0.093 0.000 0.962 539 K CB -0.672 31.886 32.500 0.096 0.000 0.730 539 K HN 0.118 nan 8.250 nan 0.000 0.453 540 S N -0.624 115.172 115.700 0.160 0.000 2.343 540 S HA -0.132 4.338 4.470 -0.001 0.000 0.219 540 S C 2.018 176.799 174.600 0.302 0.000 1.033 540 S CA 1.775 60.129 58.200 0.256 0.000 1.014 540 S CB -0.776 62.636 63.200 0.354 0.000 0.915 540 S HN 0.528 nan 8.310 nan 0.000 0.435 541 T N 1.914 116.570 114.554 0.171 0.000 2.624 541 T HA -0.222 4.128 4.350 -0.001 0.000 0.268 541 T C 2.014 176.689 174.700 -0.043 0.000 1.041 541 T CA 1.896 63.956 62.100 -0.066 0.000 1.159 541 T CB -0.473 68.280 68.868 -0.191 0.000 0.863 541 T HN 0.256 nan 8.240 nan 0.000 0.434 542 Q N 1.245 121.039 119.800 -0.010 0.000 2.050 542 Q HA -0.063 4.277 4.340 -0.001 0.000 0.202 542 Q C 2.260 178.310 176.000 0.083 0.000 0.980 542 Q CA 1.468 57.269 55.803 -0.004 0.000 0.840 542 Q CB -0.556 28.184 28.738 0.003 0.000 0.898 542 Q HN 0.391 nan 8.270 nan 0.000 0.424 543 N N -0.246 118.535 118.700 0.134 0.000 2.069 543 N HA -0.173 4.566 4.740 -0.001 0.000 0.191 543 N C 1.501 177.192 175.510 0.302 0.000 1.031 543 N CA 1.612 54.773 53.050 0.185 0.000 0.852 543 N CB -0.406 38.187 38.487 0.177 0.000 1.018 543 N HN 0.390 nan 8.380 nan 0.000 0.423 544 A N 1.207 124.267 122.820 0.399 0.000 1.933 544 A HA -0.062 4.258 4.320 -0.001 0.000 0.218 544 A C 2.367 180.338 177.584 0.645 0.000 1.175 544 A CA 0.837 53.274 52.037 0.666 0.000 0.628 544 A CB -0.573 18.896 19.000 0.782 0.000 0.814 544 A HN 0.221 nan 8.150 nan 0.000 0.444 545 I N -0.126 120.673 120.570 0.381 0.000 2.179 545 I HA -0.236 3.934 4.170 -0.001 0.000 0.242 545 I C 1.844 178.072 176.117 0.184 0.000 1.088 545 I CA 1.482 62.911 61.300 0.214 0.000 1.357 545 I CB -0.434 37.502 38.000 -0.107 0.000 1.051 545 I HN 0.284 nan 8.210 nan 0.000 0.409 546 D N 0.861 121.347 120.400 0.142 0.000 2.117 546 D HA -0.140 4.499 4.640 -0.001 0.000 0.197 546 D C 2.138 178.493 176.300 0.092 0.000 0.987 546 D CA 1.645 55.703 54.000 0.097 0.000 0.829 546 D CB -0.461 40.388 40.800 0.082 0.000 0.961 546 D HN 0.422 nan 8.370 nan 0.000 0.460 547 G N 1.189 110.067 108.800 0.130 0.000 2.404 547 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.215 547 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.215 547 G C 1.596 176.462 174.900 -0.057 0.000 1.174 547 G CA 0.189 45.288 45.100 -0.000 0.000 0.780 547 G HN 0.152 nan 8.290 nan 0.000 0.537 548 I N 1.616 122.220 120.570 0.056 0.000 2.315 548 I HA -0.091 4.079 4.170 -0.001 0.000 0.248 548 I C 2.844 178.999 176.117 0.063 0.000 1.117 548 I CA 1.282 62.615 61.300 0.056 0.000 1.404 548 I CB -1.546 36.593 38.000 0.232 0.000 1.071 548 I HN 0.095 nan 8.210 nan 0.000 0.419 549 T N 0.770 115.377 114.554 0.089 0.000 2.821 549 T HA -0.168 4.181 4.350 -0.001 0.000 0.267 549 T C 1.766 176.481 174.700 0.024 0.000 1.046 549 T CA 1.688 63.824 62.100 0.059 0.000 1.139 549 T CB -0.333 68.567 68.868 0.054 0.000 0.871 549 T HN 0.269 nan 8.240 nan 0.000 0.454 550 N N 0.976 119.681 118.700 0.010 0.000 2.244 550 N HA -0.047 4.693 4.740 -0.001 0.000 0.183 550 N C 1.757 177.252 175.510 -0.025 0.000 1.016 550 N CA 1.024 54.069 53.050 -0.008 0.000 0.866 550 N CB -0.082 38.396 38.487 -0.015 0.000 0.980 550 N HN 0.343 nan 8.380 nan 0.000 0.430 551 K N -0.056 120.317 120.400 -0.046 0.000 2.025 551 K HA -0.052 4.267 4.320 -0.001 0.000 0.207 551 K C 1.607 178.190 176.600 -0.029 0.000 1.049 551 K CA 1.118 57.370 56.287 -0.058 0.000 0.933 551 K CB -0.123 32.316 32.500 -0.101 0.000 0.714 551 K HN 0.008 nan 8.250 nan 0.000 0.438 552 V N 2.474 122.381 119.914 -0.011 0.000 2.343 552 V HA -0.253 3.866 4.120 -0.001 0.000 0.247 552 V C 1.987 178.081 176.094 -0.000 0.000 1.051 552 V CA 1.922 64.222 62.300 0.001 0.000 1.036 552 V CB -0.658 31.176 31.823 0.019 0.000 0.654 552 V HN 0.416 nan 8.190 nan 0.000 0.451 553 N N 0.090 118.791 118.700 0.000 0.000 2.188 553 N HA -0.115 4.624 4.740 -0.001 0.000 0.184 553 N C 2.107 177.615 175.510 -0.003 0.000 1.018 553 N CA 1.664 54.714 53.050 -0.001 0.000 0.858 553 N CB -0.386 38.102 38.487 0.001 0.000 0.989 553 N HN 0.386 nan 8.380 nan 0.000 0.426 554 S N 0.505 116.201 115.700 -0.006 0.000 2.356 554 S HA -0.051 4.418 4.470 -0.001 0.000 0.223 554 S C 2.271 176.872 174.600 0.002 0.000 1.032 554 S CA 0.682 58.880 58.200 -0.004 0.000 1.005 554 S CB -0.276 62.918 63.200 -0.010 0.000 0.867 554 S HN 0.070 nan 8.310 nan 0.000 0.449 555 V N 2.371 122.285 119.914 -0.001 0.000 2.255 555 V HA -0.207 3.913 4.120 -0.001 0.000 0.247 555 V C 2.041 178.139 176.094 0.005 0.000 1.051 555 V CA 1.739 64.042 62.300 0.006 0.000 1.018 555 V CB -0.673 31.151 31.823 0.001 0.000 0.641 555 V HN 0.482 nan 8.190 nan 0.000 0.445 556 I N -0.454 120.114 120.570 -0.003 0.000 2.454 556 I HA -0.221 3.949 4.170 -0.001 0.000 0.254 556 I C 2.464 178.573 176.117 -0.014 0.000 1.156 556 I CA 1.378 62.671 61.300 -0.012 0.000 1.433 556 I CB -0.449 37.542 38.000 -0.014 0.000 1.082 556 I HN 0.429 nan 8.210 nan 0.000 0.432 557 E N 0.930 121.128 120.200 -0.005 0.000 2.047 557 E HA -0.187 4.162 4.350 -0.001 0.000 0.191 557 E C 2.141 178.742 176.600 0.003 0.000 0.987 557 E CA 0.901 57.300 56.400 -0.001 0.000 0.799 557 E CB 0.083 29.786 29.700 0.005 0.000 0.752 557 E HN 0.305 nan 8.360 nan 0.000 0.449 558 K N 0.161 120.572 120.400 0.017 0.000 2.057 558 K HA -0.051 4.269 4.320 -0.001 0.000 0.207 558 K C 0.876 177.489 176.600 0.021 0.000 1.049 558 K CA 0.671 56.982 56.287 0.040 0.000 0.931 558 K CB -0.178 32.364 32.500 0.069 0.000 0.714 558 K HN 0.170 nan 8.250 nan 0.000 0.440 559 M N 2.890 122.482 119.600 -0.012 0.000 2.292 559 M HA 0.049 4.529 4.480 -0.001 0.000 0.342 559 M C -0.061 176.148 176.300 -0.152 0.000 1.538 559 M CA -0.144 55.098 55.300 -0.097 0.000 1.163 559 M CB -0.610 31.945 32.600 -0.074 0.000 1.823 559 M HN -0.007 nan 8.290 nan 0.000 0.462 560 N N 2.136 120.690 118.700 -0.243 0.000 2.479 560 N HA 0.136 4.876 4.740 -0.001 0.000 0.257 560 N C 0.277 175.657 175.510 -0.218 0.000 1.232 560 N CA 0.259 53.193 53.050 -0.193 0.000 0.920 560 N CB 0.693 39.057 38.487 -0.205 0.000 1.105 560 N HN 0.487 nan 8.380 nan 0.000 0.444 561 T N 1.115 115.572 114.554 -0.162 0.000 2.701 561 T HA 0.020 4.370 4.350 -0.001 0.000 0.303 561 T C 0.485 175.019 174.700 -0.277 0.000 1.030 561 T CA -0.007 61.935 62.100 -0.264 0.000 1.010 561 T CB 0.479 69.111 68.868 -0.393 0.000 1.007 561 T HN 0.413 nan 8.240 nan 0.000 0.532 562 Q N 0.001 119.584 119.800 -0.363 0.000 2.321 562 Q HA 0.483 4.823 4.340 -0.001 0.000 0.270 562 Q C -1.268 174.530 176.000 -0.336 0.000 1.032 562 Q CA -0.501 55.165 55.803 -0.228 0.000 0.784 562 Q CB 0.764 29.403 28.738 -0.164 0.000 1.264 562 Q HN 0.518 nan 8.270 nan 0.000 0.448 563 F N -0.044 119.868 119.950 -0.063 0.000 2.537 563 F HA 0.360 4.887 4.527 -0.001 0.000 0.232 563 F C 0.949 176.728 175.800 -0.034 0.000 1.007 563 F CA -0.573 57.400 58.000 -0.045 0.000 1.042 563 F CB 0.205 39.181 39.000 -0.041 0.000 2.119 563 F HN 0.277 nan 8.300 nan 0.000 0.625 564 T N 1.564 116.246 114.554 0.213 0.000 2.769 564 T HA 0.491 4.840 4.350 -0.001 0.000 0.293 564 T C -0.448 174.297 174.700 0.074 0.000 0.931 564 T CA -0.093 62.066 62.100 0.099 0.000 1.139 564 T CB -0.297 68.618 68.868 0.079 0.000 0.881 564 T HN 0.591 nan 8.240 nan 0.000 0.532 565 A N 3.963 126.813 122.820 0.050 0.000 2.522 565 A HA 0.655 4.975 4.320 -0.001 0.000 0.285 565 A C 0.004 177.610 177.584 0.037 0.000 1.198 565 A CA -0.800 51.264 52.037 0.045 0.000 0.742 565 A CB 0.616 19.642 19.000 0.044 0.000 1.176 565 A HN 0.787 nan 8.150 nan 0.000 0.444 566 V N 0.102 120.036 119.914 0.033 0.000 3.177 566 V HA 1.012 5.131 4.120 -0.001 0.000 0.319 566 V C 0.671 176.784 176.094 0.031 0.000 1.125 566 V CA -0.307 62.009 62.300 0.026 0.000 1.029 566 V CB 1.125 32.956 31.823 0.013 0.000 1.119 566 V HN 1.097 nan 8.190 nan 0.000 0.452 567 G N 0.365 109.181 108.800 0.026 0.000 2.537 567 G HA2 0.551 4.511 3.960 -0.001 0.000 0.273 567 G HA3 0.551 4.511 3.960 -0.001 0.000 0.273 567 G C -0.625 174.272 174.900 -0.005 0.000 1.189 567 G CA -0.814 44.306 45.100 0.035 0.000 0.881 567 G HN 0.838 nan 8.290 nan 0.000 0.535 568 K N 0.095 120.486 120.400 -0.015 0.000 2.267 568 K HA 0.383 4.702 4.320 -0.001 0.000 0.246 568 K C -0.607 175.790 176.600 -0.338 0.000 0.954 568 K CA -0.582 55.587 56.287 -0.196 0.000 0.824 568 K CB 2.789 35.148 32.500 -0.235 0.000 1.167 568 K HN 0.522 nan 8.250 nan 0.000 0.431 569 E N 1.202 121.102 120.200 -0.499 0.000 2.222 569 E HA 0.489 4.839 4.350 -0.001 0.000 0.272 569 E C -1.294 174.836 176.600 -0.783 0.000 0.982 569 E CA -0.663 55.499 56.400 -0.397 0.000 0.842 569 E CB 0.996 30.587 29.700 -0.183 0.000 1.144 569 E HN 0.255 nan 8.360 nan 0.000 0.397 570 F N 1.281 121.238 119.950 0.011 0.000 2.601 570 F HA 0.214 4.741 4.527 -0.000 0.000 0.309 570 F C 0.254 176.059 175.800 0.008 0.000 1.089 570 F CA -1.186 56.820 58.000 0.010 0.000 0.940 570 F CB 1.139 40.145 39.000 0.010 0.000 1.273 570 F HN 0.413 nan 8.300 nan 0.000 0.450 571 N N -0.062 118.745 118.700 0.177 0.000 2.366 571 N HA 0.133 4.873 4.740 -0.001 0.000 0.277 571 N C 0.321 175.890 175.510 0.098 0.000 1.275 571 N CA -0.461 52.651 53.050 0.103 0.000 0.964 571 N CB 0.134 38.661 38.487 0.066 0.000 1.167 571 N HN 0.562 nan 8.380 nan 0.000 0.568 572 N N -1.296 117.441 118.700 0.061 0.000 2.521 572 N HA -0.022 4.717 4.740 -0.001 0.000 0.188 572 N C 0.172 175.703 175.510 0.035 0.000 1.146 572 N CA 0.662 53.739 53.050 0.045 0.000 0.893 572 N CB -0.159 38.347 38.487 0.031 0.000 0.975 572 N HN 0.584 nan 8.380 nan 0.000 0.451 573 L N -0.518 120.730 121.223 0.042 0.000 3.014 573 L HA 0.312 4.651 4.340 -0.001 0.000 0.263 573 L C 0.048 176.939 176.870 0.034 0.000 1.207 573 L CA 0.045 54.903 54.840 0.030 0.000 1.017 573 L CB 0.252 42.328 42.059 0.028 0.000 1.360 573 L HN 0.140 nan 8.230 nan 0.000 0.560 574 E N -0.257 119.971 120.200 0.048 0.000 3.157 574 E HA 0.104 4.454 4.350 -0.001 0.000 0.203 574 E C 1.089 177.657 176.600 -0.055 0.000 0.982 574 E CA -0.169 56.254 56.400 0.038 0.000 1.217 574 E CB 0.816 30.614 29.700 0.163 0.000 1.123 574 E HN 0.161 nan 8.360 nan 0.000 0.457 575 R N 1.107 121.577 120.500 -0.050 0.000 2.120 575 R HA -0.048 4.291 4.340 -0.001 0.000 0.234 575 R C 1.974 178.193 176.300 -0.136 0.000 1.123 575 R CA 1.416 57.464 56.100 -0.086 0.000 0.975 575 R CB 0.196 30.470 30.300 -0.045 0.000 0.866 575 R HN 0.065 nan 8.270 nan 0.000 0.446 576 R N 0.225 120.660 120.500 -0.109 0.000 2.066 576 R HA -0.064 4.276 4.340 -0.001 0.000 0.232 576 R C 2.362 178.560 176.300 -0.170 0.000 1.131 576 R CA 1.933 57.967 56.100 -0.111 0.000 0.955 576 R CB -0.460 29.799 30.300 -0.067 0.000 0.851 576 R HN 0.402 nan 8.270 nan 0.000 0.432 577 I N -0.985 119.461 120.570 -0.207 0.000 2.439 577 I HA -0.118 4.051 4.170 -0.001 0.000 0.251 577 I C 2.331 178.074 176.117 -0.623 0.000 1.139 577 I CA 1.263 62.398 61.300 -0.274 0.000 1.438 577 I CB -0.339 37.585 38.000 -0.128 0.000 1.085 577 I HN 0.016 nan 8.210 nan 0.000 0.427 578 K N 1.784 121.618 120.400 -0.943 0.000 2.032 578 K HA -0.208 4.111 4.320 -0.001 0.000 0.209 578 K C 1.942 178.248 176.600 -0.491 0.000 1.048 578 K CA 1.979 57.527 56.287 -1.232 0.000 0.927 578 K CB -0.147 31.908 32.500 -0.741 0.000 0.712 578 K HN 0.323 nan 8.250 nan 0.000 0.441 579 N N 1.233 119.754 118.700 -0.299 0.000 2.223 579 N HA -0.160 4.580 4.740 -0.001 0.000 0.185 579 N C 1.788 177.218 175.510 -0.134 0.000 1.016 579 N CA 0.770 53.723 53.050 -0.162 0.000 0.863 579 N CB -0.172 38.245 38.487 -0.117 0.000 0.983 579 N HN 0.261 nan 8.380 nan 0.000 0.429 580 L N 0.836 121.966 121.223 -0.154 0.000 2.017 580 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 580 L C 2.014 178.845 176.870 -0.065 0.000 1.073 580 L CA 1.394 56.176 54.840 -0.097 0.000 0.745 580 L CB -0.316 41.692 42.059 -0.085 0.000 0.894 580 L HN 0.144 nan 8.230 nan 0.000 0.432 581 N N 0.172 118.823 118.700 -0.081 0.000 2.166 581 N HA -0.283 4.456 4.740 -0.001 0.000 0.186 581 N C 1.866 177.397 175.510 0.035 0.000 1.019 581 N CA 1.565 54.627 53.050 0.021 0.000 0.856 581 N CB -0.078 38.467 38.487 0.097 0.000 0.993 581 N HN 0.196 nan 8.380 nan 0.000 0.426 582 K N 0.525 120.919 120.400 -0.011 0.000 2.167 582 K HA -0.098 4.221 4.320 -0.001 0.000 0.203 582 K C 1.905 178.502 176.600 -0.004 0.000 1.052 582 K CA 0.846 57.139 56.287 0.011 0.000 0.956 582 K CB -0.057 32.440 32.500 -0.007 0.000 0.735 582 K HN 0.099 nan 8.250 nan 0.000 0.451 583 K N 0.465 120.845 120.400 -0.034 0.000 2.148 583 K HA -0.074 4.246 4.320 -0.001 0.000 0.204 583 K C 1.737 178.291 176.600 -0.076 0.000 1.050 583 K CA 0.986 57.240 56.287 -0.056 0.000 0.942 583 K CB 0.197 32.655 32.500 -0.070 0.000 0.724 583 K HN -0.016 nan 8.250 nan 0.000 0.446 584 V N 1.597 121.486 119.914 -0.042 0.000 2.323 584 V HA -0.195 3.925 4.120 -0.001 0.000 0.244 584 V C 1.643 177.769 176.094 0.054 0.000 1.041 584 V CA 1.899 64.174 62.300 -0.041 0.000 1.025 584 V CB -0.392 31.478 31.823 0.077 0.000 0.656 584 V HN 0.341 nan 8.190 nan 0.000 0.451 585 D N 0.174 120.644 120.400 0.116 0.000 2.117 585 D HA -0.149 4.491 4.640 -0.001 0.000 0.197 585 D C 1.885 178.264 176.300 0.131 0.000 0.987 585 D CA 1.364 55.465 54.000 0.168 0.000 0.829 585 D CB -0.285 40.595 40.800 0.134 0.000 0.961 585 D HN 0.395 nan 8.370 nan 0.000 0.460 586 D N -0.158 120.276 120.400 0.057 0.000 2.149 586 D HA -0.044 4.595 4.640 -0.001 0.000 0.201 586 D C 2.138 178.440 176.300 0.003 0.000 0.972 586 D CA 1.160 55.181 54.000 0.036 0.000 0.835 586 D CB -0.611 40.193 40.800 0.007 0.000 0.966 586 D HN 0.232 nan 8.370 nan 0.000 0.476 587 G N 0.045 108.792 108.800 -0.088 0.000 2.480 587 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.216 587 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.216 587 G C 1.551 176.352 174.900 -0.165 0.000 1.200 587 G CA 0.309 45.286 45.100 -0.205 0.000 0.782 587 G HN 0.255 nan 8.290 nan 0.000 0.554 588 F N -0.058 119.923 119.950 0.052 0.000 2.171 588 F HA -0.014 4.512 4.527 -0.000 0.000 0.300 588 F C 2.467 178.387 175.800 0.200 0.000 1.090 588 F CA 0.484 58.549 58.000 0.108 0.000 1.293 588 F CB -0.164 38.964 39.000 0.214 0.000 1.013 588 F HN 0.133 nan 8.300 nan 0.000 0.486 589 L N 0.581 122.004 121.223 0.333 0.000 2.017 589 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 589 L C 1.734 178.732 176.870 0.214 0.000 1.073 589 L CA 1.981 56.985 54.840 0.274 0.000 0.745 589 L CB -0.975 41.190 42.059 0.177 0.000 0.894 589 L HN -0.054 nan 8.230 nan 0.000 0.432 590 D N -0.944 119.529 120.400 0.122 0.000 2.144 590 D HA -0.143 4.496 4.640 -0.001 0.000 0.199 590 D C 2.355 178.705 176.300 0.084 0.000 0.984 590 D CA 1.443 55.492 54.000 0.082 0.000 0.834 590 D CB -0.250 40.557 40.800 0.012 0.000 0.955 590 D HN 0.266 nan 8.370 nan 0.000 0.465 591 V N -0.314 119.609 119.914 0.015 0.000 2.295 591 V HA -0.212 3.907 4.120 -0.001 0.000 0.246 591 V C 2.025 178.091 176.094 -0.047 0.000 1.049 591 V CA 1.413 63.653 62.300 -0.100 0.000 1.024 591 V CB -0.535 31.134 31.823 -0.256 0.000 0.648 591 V HN 0.302 nan 8.190 nan 0.000 0.447 592 W N -0.008 121.396 121.300 0.173 0.000 2.418 592 W HA -0.115 4.545 4.660 -0.001 0.000 0.292 592 W C 2.652 179.242 176.519 0.118 0.000 1.213 592 W CA 1.323 58.751 57.345 0.138 0.000 1.283 592 W CB -0.741 28.783 29.460 0.107 0.000 1.119 592 W HN 0.100 nan 8.180 nan 0.000 0.542 593 T N -0.148 114.603 114.554 0.328 0.000 2.720 593 T HA -0.335 4.014 4.350 -0.001 0.000 0.268 593 T C 1.327 176.140 174.700 0.188 0.000 1.037 593 T CA 1.776 64.005 62.100 0.215 0.000 1.144 593 T CB -0.844 68.124 68.868 0.166 0.000 0.864 593 T HN 0.209 nan 8.240 nan 0.000 0.444 594 Y N 2.929 123.269 120.300 0.066 0.000 2.070 594 Y HA -0.244 4.306 4.550 -0.001 0.000 0.280 594 Y C 2.298 178.219 175.900 0.035 0.000 1.148 594 Y CA 1.633 59.748 58.100 0.026 0.000 1.125 594 Y CB -0.543 37.906 38.460 -0.018 0.000 0.975 594 Y HN 0.108 nan 8.280 nan 0.000 0.492 595 N N 0.613 119.401 118.700 0.147 0.000 2.069 595 N HA -0.223 4.516 4.740 -0.001 0.000 0.191 595 N C 2.000 177.530 175.510 0.035 0.000 1.031 595 N CA 1.643 54.728 53.050 0.059 0.000 0.852 595 N CB -0.996 37.590 38.487 0.165 0.000 1.018 595 N HN 0.559 nan 8.380 nan 0.000 0.423 596 A N 1.452 124.346 122.820 0.123 0.000 1.865 596 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 596 A C 2.122 179.709 177.584 0.005 0.000 1.191 596 A CA 1.624 53.711 52.037 0.084 0.000 0.623 596 A CB -0.667 18.400 19.000 0.111 0.000 0.826 596 A HN 0.366 nan 8.150 nan 0.000 0.444 597 E N -0.578 119.608 120.200 -0.023 0.000 2.110 597 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 597 E C 1.976 178.507 176.600 -0.115 0.000 0.988 597 E CA 0.800 57.167 56.400 -0.056 0.000 0.804 597 E CB -0.180 29.493 29.700 -0.046 0.000 0.745 597 E HN 0.523 nan 8.360 nan 0.000 0.458 598 L N 0.887 121.980 121.223 -0.218 0.000 2.072 598 L HA -0.100 4.240 4.340 -0.001 0.000 0.205 598 L C 2.342 179.127 176.870 -0.142 0.000 1.079 598 L CA 0.839 55.524 54.840 -0.259 0.000 0.752 598 L CB -0.235 41.504 42.059 -0.533 0.000 0.906 598 L HN 0.220 nan 8.230 nan 0.000 0.436 599 L N -0.351 120.814 121.223 -0.098 0.000 2.017 599 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 599 L C 2.430 179.278 176.870 -0.037 0.000 1.073 599 L CA 1.663 56.476 54.840 -0.045 0.000 0.745 599 L CB -0.635 41.421 42.059 -0.005 0.000 0.894 599 L HN -0.006 nan 8.230 nan 0.000 0.432 600 V N -0.443 119.452 119.914 -0.033 0.000 2.287 600 V HA -0.329 3.790 4.120 -0.001 0.000 0.248 600 V C 2.597 178.672 176.094 -0.031 0.000 1.053 600 V CA 2.036 64.321 62.300 -0.025 0.000 1.027 600 V CB -0.585 31.227 31.823 -0.018 0.000 0.646 600 V HN 0.438 nan 8.190 nan 0.000 0.447 601 L N -1.037 120.159 121.223 -0.043 0.000 1.990 601 L HA -0.235 4.105 4.340 -0.001 0.000 0.213 601 L C 2.449 179.297 176.870 -0.036 0.000 1.072 601 L CA 1.567 56.382 54.840 -0.041 0.000 0.755 601 L CB -0.440 41.585 42.059 -0.057 0.000 0.889 601 L HN 0.298 nan 8.230 nan 0.000 0.432 602 L N -0.617 120.580 121.223 -0.042 0.000 2.046 602 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 602 L C 2.616 179.470 176.870 -0.027 0.000 1.077 602 L CA 1.609 56.430 54.840 -0.033 0.000 0.747 602 L CB -1.038 41.000 42.059 -0.036 0.000 0.896 602 L HN 0.223 nan 8.230 nan 0.000 0.432 603 E N -0.460 119.721 120.200 -0.031 0.000 2.150 603 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 603 E C 1.972 178.553 176.600 -0.032 0.000 0.985 603 E CA 0.574 56.953 56.400 -0.035 0.000 0.814 603 E CB -0.352 29.326 29.700 -0.037 0.000 0.752 603 E HN 0.476 nan 8.360 nan 0.000 0.466 604 N N 1.075 119.761 118.700 -0.023 0.000 2.166 604 N HA -0.173 4.567 4.740 -0.001 0.000 0.186 604 N C 1.806 177.311 175.510 -0.008 0.000 1.019 604 N CA 1.011 54.051 53.050 -0.015 0.000 0.856 604 N CB -0.192 38.288 38.487 -0.012 0.000 0.993 604 N HN 0.209 nan 8.380 nan 0.000 0.426 605 E N 1.011 121.206 120.200 -0.008 0.000 2.072 605 E HA -0.036 4.314 4.350 -0.001 0.000 0.191 605 E C 1.836 178.446 176.600 0.016 0.000 0.985 605 E CA 0.980 57.382 56.400 0.003 0.000 0.801 605 E CB 0.140 29.839 29.700 -0.002 0.000 0.750 605 E HN 0.118 nan 8.360 nan 0.000 0.452 606 R N -0.177 120.325 120.500 0.004 0.000 2.081 606 R HA -0.063 4.277 4.340 -0.001 0.000 0.235 606 R C 2.416 178.721 176.300 0.008 0.000 1.131 606 R CA 1.713 57.819 56.100 0.009 0.000 0.960 606 R CB -1.197 29.087 30.300 -0.028 0.000 0.856 606 R HN 0.273 nan 8.270 nan 0.000 0.436 607 T N 2.465 116.999 114.554 -0.033 0.000 2.652 607 T HA -0.082 4.268 4.350 -0.001 0.000 0.267 607 T C 2.079 176.758 174.700 -0.034 0.000 1.039 607 T CA 1.212 63.269 62.100 -0.072 0.000 1.153 607 T CB -0.291 68.534 68.868 -0.071 0.000 0.863 607 T HN 0.139 nan 8.240 nan 0.000 0.428 608 L N 1.016 122.258 121.223 0.032 0.000 2.079 608 L HA -0.142 4.198 4.340 -0.001 0.000 0.210 608 L C 2.356 179.278 176.870 0.086 0.000 1.081 608 L CA 1.191 56.077 54.840 0.077 0.000 0.752 608 L CB -0.681 41.406 42.059 0.047 0.000 0.896 608 L HN 0.228 nan 8.230 nan 0.000 0.433 609 D N -0.499 119.964 120.400 0.106 0.000 2.224 609 D HA -0.161 4.479 4.640 -0.001 0.000 0.205 609 D C 1.889 178.268 176.300 0.131 0.000 0.965 609 D CA 0.885 55.005 54.000 0.200 0.000 0.852 609 D CB -0.055 40.900 40.800 0.257 0.000 0.947 609 D HN 0.218 nan 8.370 nan 0.000 0.494 610 F N 1.877 121.755 119.950 -0.120 0.000 2.113 610 F HA -0.175 4.351 4.527 -0.001 0.000 0.297 610 F C 2.340 177.993 175.800 -0.245 0.000 1.103 610 F CA 1.492 59.355 58.000 -0.229 0.000 1.248 610 F CB -0.279 38.547 39.000 -0.290 0.000 0.999 610 F HN -0.009 nan 8.300 nan 0.000 0.475 611 H N -0.557 118.428 119.070 -0.143 0.000 2.353 611 H HA -0.138 4.417 4.556 -0.001 0.000 0.300 611 H C 1.965 177.080 175.328 -0.355 0.000 1.090 611 H CA 1.651 57.544 56.048 -0.258 0.000 1.327 611 H CB -0.806 28.884 29.762 -0.120 0.000 1.383 611 H HN 0.292 nan 8.280 nan 0.000 0.508 612 D N 0.260 120.601 120.400 -0.097 0.000 2.123 612 D HA -0.145 4.495 4.640 -0.001 0.000 0.196 612 D C 2.442 178.552 176.300 -0.316 0.000 0.992 612 D CA 1.495 55.423 54.000 -0.119 0.000 0.833 612 D CB -0.109 40.744 40.800 0.089 0.000 0.954 612 D HN 0.209 nan 8.370 nan 0.000 0.455 613 S N -0.480 114.839 115.700 -0.635 0.000 2.356 613 S HA -0.157 4.313 4.470 -0.001 0.000 0.223 613 S C 1.815 176.019 174.600 -0.661 0.000 1.032 613 S CA 1.342 58.890 58.200 -1.086 0.000 1.005 613 S CB -0.331 62.097 63.200 -1.287 0.000 0.867 613 S HN 0.241 nan 8.310 nan 0.000 0.449 614 N N 1.310 119.596 118.700 -0.690 0.000 2.043 614 N HA -0.085 4.655 4.740 -0.001 0.000 0.193 614 N C 1.889 177.010 175.510 -0.648 0.000 1.037 614 N CA 1.590 54.209 53.050 -0.717 0.000 0.851 614 N CB -1.136 36.745 38.487 -1.009 0.000 1.027 614 N HN 0.305 nan 8.380 nan 0.000 0.422 615 V N 1.714 121.224 119.914 -0.673 0.000 2.287 615 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 615 V C 2.481 178.452 176.094 -0.205 0.000 1.053 615 V CA 1.768 63.798 62.300 -0.450 0.000 1.027 615 V CB -0.536 31.059 31.823 -0.380 0.000 0.646 615 V HN 0.290 nan 8.190 nan 0.000 0.447 616 K N 1.102 121.395 120.400 -0.179 0.000 2.044 616 K HA -0.215 4.105 4.320 -0.001 0.000 0.210 616 K C 1.844 178.480 176.600 0.061 0.000 1.049 616 K CA 2.129 58.427 56.287 0.018 0.000 0.927 616 K CB -0.532 31.981 32.500 0.022 0.000 0.713 616 K HN 0.483 nan 8.250 nan 0.000 0.443 617 N N 0.448 119.100 118.700 -0.080 0.000 2.166 617 N HA -0.155 4.585 4.740 -0.001 0.000 0.186 617 N C 1.620 177.125 175.510 -0.009 0.000 1.019 617 N CA 1.245 54.266 53.050 -0.048 0.000 0.856 617 N CB -0.385 38.027 38.487 -0.124 0.000 0.993 617 N HN 0.180 nan 8.380 nan 0.000 0.426 618 L N 0.326 121.519 121.223 -0.051 0.000 2.017 618 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 618 L C 2.178 179.089 176.870 0.068 0.000 1.073 618 L CA 1.475 56.300 54.840 -0.024 0.000 0.745 618 L CB -1.059 40.940 42.059 -0.100 0.000 0.894 618 L HN 0.124 nan 8.230 nan 0.000 0.432 619 Y N 0.444 120.774 120.300 0.051 0.000 2.097 619 Y HA -0.240 4.310 4.550 -0.001 0.000 0.282 619 Y C 2.446 178.452 175.900 0.176 0.000 1.152 619 Y CA 2.113 60.327 58.100 0.190 0.000 1.136 619 Y CB -0.062 38.580 38.460 0.304 0.000 0.975 619 Y HN 0.255 nan 8.280 nan 0.000 0.498 620 E N 0.587 120.948 120.200 0.269 0.000 2.265 620 E HA -0.212 4.137 4.350 -0.001 0.000 0.196 620 E C 2.009 178.617 176.600 0.014 0.000 0.996 620 E CA 1.084 57.571 56.400 0.145 0.000 0.832 620 E CB -0.234 29.558 29.700 0.152 0.000 0.756 620 E HN 0.548 nan 8.360 nan 0.000 0.491 621 K N 0.680 121.078 120.400 -0.003 0.000 2.021 621 K HA -0.007 4.313 4.320 -0.001 0.000 0.205 621 K C 2.063 178.595 176.600 -0.113 0.000 1.047 621 K CA 1.055 57.323 56.287 -0.031 0.000 0.943 621 K CB -0.059 32.441 32.500 -0.001 0.000 0.725 621 K HN 0.023 nan 8.250 nan 0.000 0.439 622 A N 1.923 124.638 122.820 -0.176 0.000 2.070 622 A HA -0.169 4.151 4.320 -0.001 0.000 0.220 622 A C 2.142 179.302 177.584 -0.706 0.000 1.159 622 A CA 1.393 53.209 52.037 -0.368 0.000 0.656 622 A CB -0.509 18.291 19.000 -0.334 0.000 0.800 622 A HN 0.441 nan 8.150 nan 0.000 0.453 623 R N 0.391 120.560 120.500 -0.552 0.000 2.055 623 R HA -0.096 4.244 4.340 -0.001 0.000 0.226 623 R C 2.254 178.427 176.300 -0.211 0.000 1.135 623 R CA 1.837 57.699 56.100 -0.398 0.000 0.959 623 R CB -0.401 29.870 30.300 -0.049 0.000 0.854 623 R HN 0.556 nan 8.270 nan 0.000 0.431 624 S N 0.077 115.706 115.700 -0.119 0.000 2.547 624 S HA -0.103 4.367 4.470 -0.001 0.000 0.235 624 S C 1.725 176.293 174.600 -0.054 0.000 0.980 624 S CA 0.679 58.847 58.200 -0.053 0.000 0.941 624 S CB 0.008 63.200 63.200 -0.014 0.000 0.763 624 S HN 0.445 nan 8.310 nan 0.000 0.532 625 Q N 0.371 120.096 119.800 -0.124 0.000 2.163 625 Q HA 0.208 4.547 4.340 -0.001 0.000 0.198 625 Q C 2.075 178.041 176.000 -0.057 0.000 0.954 625 Q CA 0.916 56.679 55.803 -0.067 0.000 0.851 625 Q CB -0.131 28.527 28.738 -0.134 0.000 0.928 625 Q HN 0.587 nan 8.270 nan 0.000 0.459 626 L N -0.488 120.574 121.223 -0.269 0.000 2.102 626 L HA -0.022 4.318 4.340 -0.001 0.000 0.202 626 L C 1.208 178.039 176.870 -0.064 0.000 1.076 626 L CA 0.506 55.189 54.840 -0.262 0.000 0.761 626 L CB -0.318 41.401 42.059 -0.567 0.000 0.921 626 L HN 0.199 nan 8.230 nan 0.000 0.444 627 R N -0.389 120.068 120.500 -0.072 0.000 3.943 627 R HA -0.278 4.062 4.340 -0.001 0.000 0.368 627 R C 1.347 177.630 176.300 -0.028 0.000 0.242 627 R CA 1.720 57.812 56.100 -0.013 0.000 1.197 627 R CB -1.388 28.934 30.300 0.037 0.000 0.990 627 R HN 0.309 nan 8.270 nan 0.000 0.565 628 N N 1.477 120.190 118.700 0.021 0.000 2.459 628 N HA -0.045 4.694 4.740 -0.001 0.000 0.181 628 N C 0.848 176.370 175.510 0.019 0.000 1.046 628 N CA 1.087 54.173 53.050 0.060 0.000 0.904 628 N CB -0.419 38.130 38.487 0.103 0.000 0.964 628 N HN 0.417 nan 8.380 nan 0.000 0.444 629 N N 0.387 119.069 118.700 -0.030 0.000 2.571 629 N HA 0.122 4.862 4.740 -0.001 0.000 0.189 629 N C 0.249 175.427 175.510 -0.553 0.000 1.154 629 N CA -0.042 52.959 53.050 -0.081 0.000 0.907 629 N CB 0.324 38.935 38.487 0.207 0.000 0.977 629 N HN 0.163 nan 8.380 nan 0.000 0.449 630 A N 1.016 123.324 122.820 -0.854 0.000 2.586 630 A HA 0.485 4.805 4.320 -0.001 0.000 0.290 630 A C -1.511 175.584 177.584 -0.815 0.000 1.086 630 A CA -0.914 50.501 52.037 -1.036 0.000 0.665 630 A CB 1.287 19.798 19.000 -0.814 0.000 1.279 630 A HN 0.160 nan 8.150 nan 0.000 0.423 631 K N 0.550 120.641 120.400 -0.516 0.000 2.318 631 K HA 0.664 4.984 4.320 -0.001 0.000 0.249 631 K C -0.996 175.502 176.600 -0.170 0.000 0.942 631 K CA -0.492 55.676 56.287 -0.198 0.000 0.808 631 K CB 1.966 34.481 32.500 0.024 0.000 1.189 631 K HN 0.554 nan 8.250 nan 0.000 0.428 632 E N 3.111 123.203 120.200 -0.179 0.000 2.104 632 E HA 0.049 4.399 4.350 -0.001 0.000 0.278 632 E C 0.489 176.966 176.600 -0.204 0.000 1.127 632 E CA -0.357 55.850 56.400 -0.322 0.000 0.897 632 E CB 0.449 29.999 29.700 -0.249 0.000 1.043 632 E HN 0.497 nan 8.360 nan 0.000 0.410 633 I N 2.315 122.763 120.570 -0.204 0.000 3.111 633 I HA 0.040 4.209 4.170 -0.001 0.000 0.272 633 I C 1.245 177.310 176.117 -0.087 0.000 1.268 633 I CA 0.805 62.045 61.300 -0.101 0.000 1.467 633 I CB -1.800 36.166 38.000 -0.058 0.000 1.087 633 I HN 0.699 nan 8.210 nan 0.000 0.467 634 G N 2.566 111.288 108.800 -0.130 0.000 2.660 634 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.247 634 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.247 634 G C 0.465 175.357 174.900 -0.013 0.000 1.328 634 G CA 0.039 45.077 45.100 -0.103 0.000 0.884 634 G HN 0.568 nan 8.290 nan 0.000 0.531 635 N N -1.618 117.122 118.700 0.066 0.000 2.650 635 N HA 0.176 4.916 4.740 -0.001 0.000 0.249 635 N C 2.184 177.798 175.510 0.175 0.000 1.155 635 N CA 2.801 55.924 53.050 0.121 0.000 0.747 635 N CB -1.162 37.379 38.487 0.091 0.000 1.132 635 N HN 2.890 nan 8.380 nan 0.000 0.564 636 G N -3.138 105.789 108.800 0.212 0.000 2.179 636 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.260 636 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.260 636 G C 0.297 175.445 174.900 0.413 0.000 0.977 636 G CA 0.359 45.701 45.100 0.403 0.000 0.641 636 G HN 0.828 nan 8.290 nan 0.000 0.533 637 C N -0.042 119.359 119.300 0.168 0.000 2.364 637 C HA 0.839 5.299 4.460 -0.001 0.000 0.356 637 C C 0.015 174.911 174.990 -0.157 0.000 1.201 637 C CA -0.675 58.427 59.018 0.140 0.000 2.227 637 C CB 0.418 28.229 27.740 0.118 0.000 2.387 637 C HN 0.289 nan 8.230 nan 0.000 0.546 638 F N 0.947 120.882 119.950 -0.024 0.000 2.529 638 F HA 0.432 4.958 4.527 -0.001 0.000 0.320 638 F C 0.131 175.779 175.800 -0.253 0.000 1.118 638 F CA -0.507 57.361 58.000 -0.219 0.000 0.915 638 F CB 1.124 39.868 39.000 -0.427 0.000 1.161 638 F HN 0.560 nan 8.300 nan 0.000 0.445 639 E N 3.453 123.598 120.200 -0.093 0.000 2.113 639 E HA 0.415 4.765 4.350 -0.001 0.000 0.273 639 E C -1.201 175.311 176.600 -0.146 0.000 0.924 639 E CA -0.617 55.769 56.400 -0.023 0.000 0.764 639 E CB 0.768 30.493 29.700 0.042 0.000 1.104 639 E HN 0.361 nan 8.360 nan 0.000 0.406 640 F N 3.181 123.089 119.950 -0.070 0.000 2.471 640 F HA 0.100 4.627 4.527 -0.001 0.000 0.353 640 F C 0.981 176.763 175.800 -0.030 0.000 1.113 640 F CA 0.175 58.066 58.000 -0.182 0.000 1.262 640 F CB 0.389 39.288 39.000 -0.169 0.000 1.146 640 F HN 0.646 nan 8.300 nan 0.000 0.578 641 Y N 0.060 120.367 120.300 0.013 0.000 2.205 641 Y HA -0.149 4.401 4.550 -0.001 0.000 0.292 641 Y C 2.154 178.106 175.900 0.087 0.000 1.119 641 Y CA 0.533 58.651 58.100 0.031 0.000 1.117 641 Y CB -0.220 38.247 38.460 0.012 0.000 1.037 641 Y HN 0.646 nan 8.280 nan 0.000 0.510 642 H N -0.203 119.079 119.070 0.353 0.000 2.556 642 H HA 0.173 4.729 4.556 -0.001 0.000 0.273 642 H C -0.528 174.899 175.328 0.166 0.000 1.030 642 H CA -0.416 55.766 56.048 0.223 0.000 1.156 642 H CB -0.598 29.282 29.762 0.197 0.000 1.326 642 H HN -0.152 nan 8.280 nan 0.000 0.609 643 K N -0.979 119.622 120.400 0.336 0.000 7.487 643 K HA -0.194 4.126 4.320 -0.001 0.000 0.616 643 K C -0.771 175.948 176.600 0.198 0.000 2.591 643 K CA 0.783 57.192 56.287 0.204 0.000 1.991 643 K CB -1.771 30.816 32.500 0.145 0.000 2.106 643 K HN 0.569 nan 8.250 nan 0.000 0.261 644 c N 4.170 122.697 118.600 -0.121 0.000 2.522 644 c HA 0.376 4.946 4.570 -0.001 0.000 0.344 644 c C -0.355 173.621 174.090 -0.190 0.000 1.104 644 c CA -0.541 55.637 56.329 -0.253 0.000 1.317 644 c CB 0.052 41.975 42.510 -0.977 0.000 1.896 644 c HN 0.812 nan 8.230 nan 0.000 0.443 645 D N 3.409 123.760 120.400 -0.082 0.000 2.398 645 D HA 0.150 4.790 4.640 -0.001 0.000 0.247 645 D C 0.825 177.107 176.300 -0.030 0.000 1.227 645 D CA -0.121 53.854 54.000 -0.043 0.000 0.980 645 D CB 0.584 41.369 40.800 -0.025 0.000 1.106 645 D HN 0.483 nan 8.370 nan 0.000 0.493 646 D N -0.103 120.300 120.400 0.005 0.000 2.172 646 D HA -0.168 4.471 4.640 -0.001 0.000 0.196 646 D C 1.855 178.129 176.300 -0.042 0.000 0.999 646 D CA 2.400 56.403 54.000 0.004 0.000 0.856 646 D CB -0.506 40.305 40.800 0.017 0.000 0.934 646 D HN 0.572 nan 8.370 nan 0.000 0.453 647 A N -0.213 122.586 122.820 -0.035 0.000 2.014 647 A HA -0.114 4.206 4.320 -0.001 0.000 0.218 647 A C 2.373 179.936 177.584 -0.034 0.000 1.163 647 A CA 1.295 53.308 52.037 -0.039 0.000 0.652 647 A CB -0.727 18.252 19.000 -0.035 0.000 0.808 647 A HN 0.467 nan 8.150 nan 0.000 0.449 648 c N -1.095 117.487 118.600 -0.030 0.000 2.507 648 c HA 0.081 4.651 4.570 -0.001 0.000 0.280 648 c C 2.590 176.688 174.090 0.013 0.000 1.345 648 c CA 1.081 57.417 56.329 0.012 0.000 1.736 648 c CB -0.864 41.653 42.510 0.011 0.000 2.060 648 c HN 0.544 nan 8.230 nan 0.000 0.498 649 M N 1.105 120.665 119.600 -0.067 0.000 2.108 649 M HA -0.111 4.369 4.480 -0.001 0.000 0.261 649 M C 2.002 178.215 176.300 -0.144 0.000 1.066 649 M CA 1.900 57.143 55.300 -0.096 0.000 1.107 649 M CB -1.687 30.855 32.600 -0.096 0.000 1.356 649 M HN 0.505 nan 8.290 nan 0.000 0.406 650 E N 0.969 121.084 120.200 -0.141 0.000 2.118 650 E HA -0.139 4.211 4.350 -0.001 0.000 0.195 650 E C 1.963 178.505 176.600 -0.097 0.000 0.992 650 E CA 2.009 58.319 56.400 -0.150 0.000 0.804 650 E CB -0.169 29.466 29.700 -0.108 0.000 0.741 650 E HN 0.548 nan 8.360 nan 0.000 0.458 651 S N -0.958 114.729 115.700 -0.022 0.000 2.419 651 S HA -0.139 4.330 4.470 -0.001 0.000 0.233 651 S C 2.053 176.691 174.600 0.063 0.000 1.016 651 S CA 1.217 59.442 58.200 0.042 0.000 0.974 651 S CB -0.555 62.710 63.200 0.108 0.000 0.786 651 S HN 0.129 nan 8.310 nan 0.000 0.492 652 V N 2.338 122.258 119.914 0.010 0.000 2.323 652 V HA -0.109 4.011 4.120 -0.001 0.000 0.244 652 V C 2.902 178.912 176.094 -0.141 0.000 1.041 652 V CA 1.965 64.219 62.300 -0.077 0.000 1.025 652 V CB -0.830 30.909 31.823 -0.141 0.000 0.656 652 V HN 0.433 nan 8.190 nan 0.000 0.451 653 R N 1.829 122.130 120.500 -0.331 0.000 2.094 653 R HA -0.184 4.156 4.340 -0.001 0.000 0.239 653 R C 1.489 177.751 176.300 -0.064 0.000 1.137 653 R CA 1.932 57.767 56.100 -0.441 0.000 0.943 653 R CB -0.613 29.326 30.300 -0.601 0.000 0.850 653 R HN 0.801 nan 8.270 nan 0.000 0.433 654 N N 0.132 118.801 118.700 -0.051 0.000 2.484 654 N HA 0.084 4.824 4.740 -0.001 0.000 0.245 654 N C 0.272 175.798 175.510 0.027 0.000 1.184 654 N CA 0.488 53.542 53.050 0.007 0.000 0.884 654 N CB 0.382 38.866 38.487 -0.005 0.000 1.182 654 N HN 0.272 nan 8.380 nan 0.000 0.493 655 G N -0.372 108.451 108.800 0.039 0.000 2.450 655 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.302 655 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.302 655 G C 0.858 175.794 174.900 0.059 0.000 0.957 655 G CA 1.364 46.494 45.100 0.050 0.000 1.005 655 G HN 0.666 nan 8.290 nan 0.000 0.514 656 T N -4.310 110.287 114.554 0.071 0.000 3.252 656 T HA 0.148 4.498 4.350 -0.001 0.000 0.233 656 T C 1.604 176.380 174.700 0.127 0.000 0.975 656 T CA 1.039 63.179 62.100 0.066 0.000 1.318 656 T CB -0.109 68.776 68.868 0.030 0.000 1.014 656 T HN 1.114 nan 8.240 nan 0.000 0.418 657 Y N 2.882 123.177 120.300 -0.009 0.000 2.451 657 Y HA -0.468 4.081 4.550 -0.001 0.000 0.453 657 Y C 0.375 176.286 175.900 0.018 0.000 0.893 657 Y CA 2.656 60.768 58.100 0.020 0.000 3.108 657 Y CB -1.505 36.987 38.460 0.054 0.000 0.844 657 Y HN 0.773 nan 8.280 nan 0.000 0.605 658 D N -1.189 119.281 120.400 0.117 0.000 8.931 658 D HA -0.247 4.393 4.640 -0.001 0.000 0.291 658 D C -1.012 175.231 176.300 -0.095 0.000 2.461 658 D CA 1.792 55.808 54.000 0.028 0.000 2.244 658 D CB -1.010 39.782 40.800 -0.014 0.000 0.968 658 D HN 0.633 nan 8.370 nan 0.000 0.690 659 Y N 2.112 122.356 120.300 -0.094 0.000 1.948 659 Y HA 0.130 4.679 4.550 -0.001 0.000 0.306 659 Y C -2.244 173.684 175.900 0.045 0.000 1.121 659 Y CA -1.552 56.491 58.100 -0.095 0.000 1.847 659 Y CB 0.296 38.595 38.460 -0.268 0.000 1.206 659 Y HN 0.325 nan 8.280 nan 0.000 0.402 660 P HA 0.000 nan 4.420 nan 0.000 0.216 660 P CA 0.000 63.166 63.100 0.111 0.000 0.800 660 P CB 0.000 31.752 31.700 0.087 0.000 0.726