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_M 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 0.000 174.914 174.900 0.023 0.000 0.946 501 G CA 0.000 45.112 45.100 0.021 0.000 0.502 502 L N 0.770 122.028 121.223 0.057 0.000 2.395 502 L HA 0.436 4.776 4.340 0.000 0.000 0.218 502 L C 1.247 177.951 176.870 -0.276 0.000 1.130 502 L CA 1.304 56.089 54.840 -0.091 0.000 0.826 502 L CB -0.285 41.724 42.059 -0.084 0.000 0.941 502 L HN 0.513 nan 8.230 nan 0.000 0.451 503 F N -1.209 118.730 119.950 -0.019 0.000 2.698 503 F HA 0.415 4.942 4.527 -0.000 0.000 0.304 503 F C 1.771 177.583 175.800 0.019 0.000 1.108 503 F CA 0.097 58.095 58.000 -0.003 0.000 1.263 503 F CB -0.124 38.865 39.000 -0.019 0.000 1.013 503 F HN 0.017 nan 8.300 nan 0.000 0.532 504 G N 0.582 109.453 108.800 0.119 0.000 2.238 504 G HA2 -0.416 3.544 3.960 0.000 0.000 0.270 504 G HA3 -0.416 3.544 3.960 0.000 0.000 0.270 504 G C 1.356 176.274 174.900 0.031 0.000 0.977 504 G CA 0.818 45.984 45.100 0.111 0.000 0.639 504 G HN 0.575 nan 8.290 nan 0.000 0.544 505 A N 0.136 122.887 122.820 -0.114 0.000 1.838 505 A HA 0.573 4.893 4.320 0.000 0.000 0.215 505 A C 1.335 178.615 177.584 -0.506 0.000 1.273 505 A CA 0.906 52.578 52.037 -0.608 0.000 0.602 505 A CB -0.206 18.535 19.000 -0.433 0.000 0.934 505 A HN 0.759 nan 8.150 nan 0.000 0.461 506 I N -0.043 120.348 120.570 -0.298 0.000 2.683 506 I HA 0.160 4.330 4.170 0.000 0.000 0.286 506 I C 1.381 177.394 176.117 -0.174 0.000 1.175 506 I CA 0.739 61.899 61.300 -0.233 0.000 1.429 506 I CB 0.518 38.426 38.000 -0.154 0.000 1.371 506 I HN 0.697 nan 8.210 nan 0.000 0.569 507 A N 4.240 126.960 122.820 -0.167 0.000 2.829 507 A HA -0.197 4.123 4.320 0.000 0.000 0.267 507 A C 1.018 178.542 177.584 -0.101 0.000 1.370 507 A CA 1.257 53.227 52.037 -0.111 0.000 0.900 507 A CB -2.151 16.803 19.000 -0.076 0.000 1.044 507 A HN 1.036 nan 8.150 nan 0.000 0.691 508 G N -1.170 107.537 108.800 -0.155 0.000 3.110 508 G HA2 0.471 4.431 3.960 0.000 0.000 0.207 508 G HA3 0.471 4.431 3.960 0.000 0.000 0.207 508 G C 0.636 175.491 174.900 -0.076 0.000 1.841 508 G CA 0.259 45.299 45.100 -0.100 0.000 0.751 508 G HN 1.168 nan 8.290 nan 0.000 0.771 509 F N 0.258 120.140 119.950 -0.113 0.000 2.816 509 F HA 0.535 5.062 4.527 0.000 0.000 0.302 509 F C 0.359 176.068 175.800 -0.151 0.000 1.178 509 F CA -0.441 57.475 58.000 -0.140 0.000 1.421 509 F CB -0.071 38.814 39.000 -0.192 0.000 1.114 509 F HN -0.105 nan 8.300 nan 0.000 0.573 510 I N 1.172 121.485 120.570 -0.428 0.000 2.862 510 I HA 0.132 4.302 4.170 0.000 0.000 0.285 510 I C 0.688 176.669 176.117 -0.227 0.000 1.339 510 I CA -0.316 60.781 61.300 -0.338 0.000 1.002 510 I CB 0.632 38.312 38.000 -0.534 0.000 1.618 510 I HN 0.095 nan 8.210 nan 0.000 0.593 511 E N 2.659 122.791 120.200 -0.113 0.000 2.200 511 E HA -0.213 4.137 4.350 0.000 0.000 0.211 511 E C 1.153 177.708 176.600 -0.076 0.000 1.048 511 E CA 1.530 57.887 56.400 -0.072 0.000 0.851 511 E CB 0.111 29.800 29.700 -0.019 0.000 0.747 511 E HN 0.729 nan 8.360 nan 0.000 0.462 512 G N -1.044 107.711 108.800 -0.075 0.000 2.798 512 G HA2 0.555 4.515 3.960 0.000 0.000 0.286 512 G HA3 0.555 4.515 3.960 0.000 0.000 0.286 512 G C -0.710 174.100 174.900 -0.150 0.000 1.389 512 G CA -0.306 44.752 45.100 -0.069 0.000 0.894 512 G HN 0.212 nan 8.290 nan 0.000 0.488 513 G N -1.652 107.081 108.800 -0.113 0.000 2.521 513 G HA2 0.526 4.486 3.960 0.000 0.000 0.323 513 G HA3 0.526 4.486 3.960 0.000 0.000 0.323 513 G C -1.178 173.736 174.900 0.023 0.000 1.211 513 G CA -0.634 44.357 45.100 -0.182 0.000 0.979 513 G HN 0.394 nan 8.290 nan 0.000 0.490 514 W N 1.327 122.643 121.300 0.027 0.000 2.296 514 W HA 0.327 4.987 4.660 -0.000 0.000 0.316 514 W C 1.283 177.725 176.519 -0.128 0.000 1.022 514 W CA -0.997 56.345 57.345 -0.005 0.000 1.324 514 W CB 0.448 29.946 29.460 0.064 0.000 1.227 514 W HN 0.720 nan 8.180 nan 0.000 0.409 515 T N -1.303 113.309 114.554 0.096 0.000 2.929 515 T HA -0.111 4.239 4.350 0.000 0.000 0.271 515 T C 1.954 176.570 174.700 -0.139 0.000 1.085 515 T CA 1.535 63.630 62.100 -0.008 0.000 1.125 515 T CB -0.075 68.796 68.868 0.004 0.000 0.874 515 T HN 0.422 nan 8.240 nan 0.000 0.494 516 G N 1.139 109.747 108.800 -0.320 0.000 2.422 516 G HA2 0.083 4.043 3.960 0.000 0.000 0.218 516 G HA3 0.083 4.043 3.960 0.000 0.000 0.218 516 G C 0.528 174.832 174.900 -0.992 0.000 1.140 516 G CA 0.119 44.714 45.100 -0.841 0.000 0.775 516 G HN 0.556 nan 8.290 nan 0.000 0.545 517 L N 1.825 122.672 121.223 -0.626 0.000 2.360 517 L HA 0.360 4.700 4.340 0.000 0.000 0.276 517 L C 0.598 177.409 176.870 -0.098 0.000 1.121 517 L CA -0.380 54.355 54.840 -0.175 0.000 0.845 517 L CB 0.905 43.102 42.059 0.230 0.000 1.143 517 L HN 0.265 nan 8.230 nan 0.000 0.452 518 I N 1.854 122.386 120.570 -0.064 0.000 3.820 518 I HA 0.316 4.486 4.170 0.000 0.000 0.323 518 I C -0.334 175.753 176.117 -0.050 0.000 1.482 518 I CA 0.023 61.289 61.300 -0.058 0.000 1.048 518 I CB 0.002 37.962 38.000 -0.066 0.000 1.436 518 I HN 0.633 nan 8.210 nan 0.000 0.575 519 D N 0.493 120.870 120.400 -0.037 0.000 2.582 519 D HA 0.503 5.143 4.640 0.000 0.000 0.246 519 D C 0.659 176.903 176.300 -0.095 0.000 1.334 519 D CA 0.102 54.069 54.000 -0.055 0.000 0.805 519 D CB 1.453 42.242 40.800 -0.017 0.000 1.087 519 D HN 0.424 nan 8.370 nan 0.000 0.499 520 G N -0.513 108.212 108.800 -0.125 0.000 2.349 520 G HA2 0.177 4.137 3.960 0.000 0.000 0.294 520 G HA3 0.177 4.137 3.960 0.000 0.000 0.294 520 G C -0.954 173.832 174.900 -0.190 0.000 1.380 520 G CA -0.749 44.223 45.100 -0.213 0.000 0.811 520 G HN -0.070 nan 8.290 nan 0.000 0.519 521 W N -0.368 120.686 121.300 -0.410 0.000 2.539 521 W HA 0.292 4.952 4.660 -0.000 0.000 0.281 521 W C 0.248 176.404 176.519 -0.604 0.000 1.220 521 W CA 0.459 57.413 57.345 -0.652 0.000 1.332 521 W CB -0.262 28.532 29.460 -1.109 0.000 1.095 521 W HN 0.381 nan 8.180 nan 0.000 0.571 522 Y N -0.318 120.057 120.300 0.125 0.000 2.376 522 Y HA 0.687 5.237 4.550 0.000 0.000 0.340 522 Y C 0.722 176.592 175.900 -0.050 0.000 0.965 522 Y CA -0.715 57.373 58.100 -0.020 0.000 1.078 522 Y CB 1.524 39.953 38.460 -0.052 0.000 1.193 522 Y HN -0.167 nan 8.280 nan 0.000 0.452 523 G N 0.977 109.810 108.800 0.056 0.000 2.650 523 G HA2 0.577 4.537 3.960 0.000 0.000 0.310 523 G HA3 0.577 4.537 3.960 0.000 0.000 0.310 523 G C -2.250 172.659 174.900 0.015 0.000 1.270 523 G CA -0.853 44.249 45.100 0.004 0.000 0.810 523 G HN 0.421 nan 8.290 nan 0.000 0.493 524 Y N -1.380 119.220 120.300 0.500 0.000 2.598 524 Y HA 0.629 5.179 4.550 0.000 0.000 0.340 524 Y C 1.049 177.150 175.900 0.336 0.000 1.038 524 Y CA -0.881 57.522 58.100 0.506 0.000 1.100 524 Y CB 2.047 40.674 38.460 0.279 0.000 1.281 524 Y HN 0.646 nan 8.280 nan 0.000 0.488 525 H N 0.513 119.702 119.070 0.200 0.000 2.334 525 H HA 0.064 4.620 4.556 0.000 0.000 0.307 525 H C -0.328 175.018 175.328 0.029 0.000 1.092 525 H CA 1.878 57.702 56.048 -0.372 0.000 1.567 525 H CB 0.248 29.563 29.762 -0.744 0.000 1.505 525 H HN 0.839 nan 8.280 nan 0.000 0.637 526 H N 1.076 120.294 119.070 0.246 0.000 4.135 526 H HA -0.170 4.386 4.556 -0.000 0.000 0.298 526 H C -1.174 174.243 175.328 0.149 0.000 0.730 526 H CA 0.842 56.989 56.048 0.165 0.000 0.850 526 H CB -1.629 28.183 29.762 0.083 0.000 1.269 526 H HN 0.635 nan 8.280 nan 0.000 0.324 527 Q N 4.264 123.955 119.800 -0.182 0.000 2.851 527 Q HA 0.215 4.555 4.340 0.000 0.000 0.331 527 Q C -0.342 175.547 176.000 -0.184 0.000 0.979 527 Q CA -0.622 55.026 55.803 -0.258 0.000 0.955 527 Q CB 0.277 28.908 28.738 -0.178 0.000 1.298 527 Q HN 0.598 nan 8.270 nan 0.000 0.432 528 N N 0.388 118.936 118.700 -0.252 0.000 2.525 528 N HA -0.025 4.715 4.740 0.000 0.000 0.271 528 N C 0.599 176.060 175.510 -0.081 0.000 1.194 528 N CA 0.250 53.240 53.050 -0.100 0.000 0.964 528 N CB 0.962 39.445 38.487 -0.006 0.000 1.126 528 N HN 0.355 nan 8.380 nan 0.000 0.452 529 E N 0.797 120.973 120.200 -0.041 0.000 2.233 529 E HA -0.307 4.043 4.350 0.000 0.000 0.199 529 E C 1.075 177.661 176.600 -0.025 0.000 1.004 529 E CA 1.336 57.721 56.400 -0.026 0.000 0.819 529 E CB -0.015 29.680 29.700 -0.009 0.000 0.738 529 E HN 0.702 nan 8.360 nan 0.000 0.478 530 Q N -0.422 119.367 119.800 -0.019 0.000 2.230 530 Q HA 0.054 4.394 4.340 0.000 0.000 0.202 530 Q C 0.929 176.919 176.000 -0.015 0.000 0.963 530 Q CA 0.760 56.559 55.803 -0.007 0.000 0.866 530 Q CB 0.529 29.275 28.738 0.012 0.000 0.931 530 Q HN 0.247 nan 8.270 nan 0.000 0.452 531 G N -0.983 107.788 108.800 -0.049 0.000 2.333 531 G HA2 0.247 4.207 3.960 0.000 0.000 0.288 531 G HA3 0.247 4.207 3.960 0.000 0.000 0.288 531 G C -1.399 173.387 174.900 -0.190 0.000 1.286 531 G CA -0.668 44.389 45.100 -0.072 0.000 0.865 531 G HN -0.003 nan 8.290 nan 0.000 0.506 532 S N -1.710 113.889 115.700 -0.167 0.000 2.667 532 S HA 1.014 5.484 4.470 0.000 0.000 0.292 532 S C 0.212 174.718 174.600 -0.157 0.000 1.126 532 S CA 0.217 58.254 58.200 -0.272 0.000 0.881 532 S CB 1.793 64.916 63.200 -0.129 0.000 1.132 532 S HN 2.294 nan 8.310 nan 0.000 0.492 533 G N -0.034 108.596 108.800 -0.283 0.000 2.323 533 G HA2 0.462 4.422 3.960 0.000 0.000 0.291 533 G HA3 0.462 4.422 3.960 0.000 0.000 0.291 533 G C -2.666 171.937 174.900 -0.495 0.000 1.278 533 G CA -0.631 44.346 45.100 -0.204 0.000 0.860 533 G HN 0.475 nan 8.290 nan 0.000 0.504 534 Y N -0.426 119.793 120.300 -0.135 0.000 2.512 534 Y HA 0.762 5.312 4.550 0.000 0.000 0.348 534 Y C 0.319 176.233 175.900 0.023 0.000 0.990 534 Y CA -0.192 57.844 58.100 -0.106 0.000 1.033 534 Y CB 2.789 41.173 38.460 -0.126 0.000 1.259 534 Y HN 1.089 nan 8.280 nan 0.000 0.461 535 A N 1.626 124.613 122.820 0.277 0.000 2.442 535 A HA 0.812 5.132 4.320 0.000 0.000 0.284 535 A C -1.116 176.665 177.584 0.329 0.000 1.058 535 A CA -0.520 51.657 52.037 0.233 0.000 0.738 535 A CB 0.413 19.500 19.000 0.144 0.000 1.242 535 A HN 0.899 nan 8.150 nan 0.000 0.421 536 A N 1.942 124.894 122.820 0.222 0.000 2.354 536 A HA 0.554 4.874 4.320 0.000 0.000 0.269 536 A C -0.074 177.621 177.584 0.184 0.000 1.109 536 A CA -0.233 51.909 52.037 0.175 0.000 0.800 536 A CB 0.222 19.273 19.000 0.084 0.000 1.045 536 A HN 0.772 nan 8.150 nan 0.000 0.489 537 D N 1.619 122.107 120.400 0.147 0.000 2.325 537 D HA 0.128 4.768 4.640 0.000 0.000 0.251 537 D C 0.955 177.337 176.300 0.137 0.000 1.196 537 D CA -0.067 54.047 54.000 0.190 0.000 0.866 537 D CB 0.848 41.714 40.800 0.111 0.000 1.101 537 D HN 0.427 nan 8.370 nan 0.000 0.476 538 Q N 3.497 123.368 119.800 0.119 0.000 2.016 538 Q HA -0.153 4.187 4.340 0.000 0.000 0.200 538 Q C 1.564 177.618 176.000 0.090 0.000 0.978 538 Q CA 1.119 56.967 55.803 0.075 0.000 0.833 538 Q CB -0.352 28.420 28.738 0.056 0.000 0.895 538 Q HN 0.451 nan 8.270 nan 0.000 0.427 539 K N 0.879 121.341 120.400 0.102 0.000 2.015 539 K HA -0.177 4.143 4.320 0.000 0.000 0.220 539 K C 2.196 178.873 176.600 0.129 0.000 1.055 539 K CA 2.281 58.628 56.287 0.100 0.000 0.951 539 K CB -0.598 31.960 32.500 0.097 0.000 0.725 539 K HN 0.077 nan 8.250 nan 0.000 0.449 540 S N -0.467 115.332 115.700 0.164 0.000 2.354 540 S HA -0.163 4.307 4.470 0.000 0.000 0.219 540 S C 2.053 176.879 174.600 0.376 0.000 1.035 540 S CA 1.931 60.282 58.200 0.251 0.000 1.037 540 S CB -0.855 62.534 63.200 0.316 0.000 0.956 540 S HN 0.527 nan 8.310 nan 0.000 0.428 541 T N 1.645 116.375 114.554 0.292 0.000 2.665 541 T HA -0.194 4.156 4.350 0.000 0.000 0.268 541 T C 2.025 176.777 174.700 0.087 0.000 1.035 541 T CA 1.815 63.982 62.100 0.111 0.000 1.151 541 T CB -0.417 68.397 68.868 -0.091 0.000 0.862 541 T HN 0.261 nan 8.240 nan 0.000 0.438 542 Q N 1.192 121.033 119.800 0.069 0.000 2.079 542 Q HA -0.024 4.316 4.340 0.000 0.000 0.200 542 Q C 2.230 178.306 176.000 0.127 0.000 0.974 542 Q CA 1.347 57.181 55.803 0.052 0.000 0.840 542 Q CB -0.479 28.281 28.738 0.036 0.000 0.898 542 Q HN 0.388 nan 8.270 nan 0.000 0.430 543 N N -0.282 118.520 118.700 0.171 0.000 2.104 543 N HA -0.156 4.584 4.740 0.000 0.000 0.190 543 N C 1.479 177.183 175.510 0.323 0.000 1.024 543 N CA 1.485 54.657 53.050 0.204 0.000 0.853 543 N CB -0.295 38.302 38.487 0.183 0.000 1.008 543 N HN 0.380 nan 8.380 nan 0.000 0.424 544 A N 1.445 124.531 122.820 0.444 0.000 1.877 544 A HA -0.068 4.252 4.320 0.000 0.000 0.216 544 A C 2.345 180.314 177.584 0.642 0.000 1.186 544 A CA 0.889 53.351 52.037 0.709 0.000 0.620 544 A CB -0.666 18.872 19.000 0.897 0.000 0.822 544 A HN 0.215 nan 8.150 nan 0.000 0.443 545 I N 0.047 120.882 120.570 0.442 0.000 2.264 545 I HA -0.260 3.910 4.170 0.000 0.000 0.248 545 I C 1.787 178.013 176.117 0.182 0.000 1.111 545 I CA 1.512 62.956 61.300 0.241 0.000 1.382 545 I CB -0.494 37.472 38.000 -0.058 0.000 1.060 545 I HN 0.303 nan 8.210 nan 0.000 0.418 546 D N 0.856 121.348 120.400 0.153 0.000 2.117 546 D HA -0.127 4.513 4.640 0.000 0.000 0.197 546 D C 2.170 178.520 176.300 0.083 0.000 0.987 546 D CA 1.652 55.711 54.000 0.099 0.000 0.829 546 D CB -0.440 40.413 40.800 0.088 0.000 0.961 546 D HN 0.417 nan 8.370 nan 0.000 0.460 547 G N 1.072 109.936 108.800 0.106 0.000 2.394 547 G HA2 -0.153 3.807 3.960 0.000 0.000 0.215 547 G HA3 -0.153 3.807 3.960 0.000 0.000 0.215 547 G C 1.615 176.464 174.900 -0.085 0.000 1.165 547 G CA 0.095 45.177 45.100 -0.030 0.000 0.784 547 G HN 0.148 nan 8.290 nan 0.000 0.535 548 I N 1.544 122.122 120.570 0.014 0.000 2.315 548 I HA -0.088 4.082 4.170 0.000 0.000 0.248 548 I C 2.842 178.988 176.117 0.049 0.000 1.117 548 I CA 1.249 62.562 61.300 0.022 0.000 1.404 548 I CB -1.461 36.653 38.000 0.191 0.000 1.071 548 I HN 0.095 nan 8.210 nan 0.000 0.419 549 T N 0.807 115.409 114.554 0.080 0.000 2.708 549 T HA -0.197 4.153 4.350 0.000 0.000 0.266 549 T C 1.765 176.477 174.700 0.020 0.000 1.037 549 T CA 1.936 64.068 62.100 0.054 0.000 1.146 549 T CB -0.398 68.501 68.868 0.050 0.000 0.865 549 T HN 0.283 nan 8.240 nan 0.000 0.435 550 N N 0.743 119.447 118.700 0.006 0.000 2.223 550 N HA -0.078 4.662 4.740 0.000 0.000 0.185 550 N C 1.779 177.273 175.510 -0.027 0.000 1.016 550 N CA 1.060 54.104 53.050 -0.010 0.000 0.863 550 N CB -0.065 38.412 38.487 -0.017 0.000 0.983 550 N HN 0.348 nan 8.380 nan 0.000 0.429 551 K N -0.120 120.252 120.400 -0.048 0.000 2.025 551 K HA -0.067 4.253 4.320 0.000 0.000 0.207 551 K C 1.642 178.223 176.600 -0.030 0.000 1.049 551 K CA 1.129 57.379 56.287 -0.061 0.000 0.933 551 K CB -0.121 32.315 32.500 -0.107 0.000 0.714 551 K HN 0.010 nan 8.250 nan 0.000 0.438 552 V N 2.435 122.342 119.914 -0.012 0.000 2.295 552 V HA -0.259 3.861 4.120 0.000 0.000 0.246 552 V C 2.000 178.094 176.094 0.000 0.000 1.049 552 V CA 1.948 64.248 62.300 0.001 0.000 1.024 552 V CB -0.655 31.178 31.823 0.017 0.000 0.648 552 V HN 0.425 nan 8.190 nan 0.000 0.447 553 N N 0.119 118.820 118.700 0.001 0.000 2.166 553 N HA -0.127 4.613 4.740 0.000 0.000 0.186 553 N C 2.088 177.598 175.510 -0.001 0.000 1.019 553 N CA 1.683 54.733 53.050 0.000 0.000 0.856 553 N CB -0.366 38.121 38.487 0.002 0.000 0.993 553 N HN 0.399 nan 8.380 nan 0.000 0.426 554 S N 0.476 116.173 115.700 -0.004 0.000 2.356 554 S HA -0.056 4.414 4.470 0.000 0.000 0.223 554 S C 2.280 176.883 174.600 0.005 0.000 1.032 554 S CA 0.752 58.951 58.200 -0.002 0.000 1.005 554 S CB -0.272 62.922 63.200 -0.011 0.000 0.867 554 S HN 0.080 nan 8.310 nan 0.000 0.449 555 V N 2.258 122.174 119.914 0.003 0.000 2.255 555 V HA -0.211 3.909 4.120 0.000 0.000 0.247 555 V C 2.072 178.175 176.094 0.015 0.000 1.051 555 V CA 1.769 64.076 62.300 0.012 0.000 1.018 555 V CB -0.702 31.125 31.823 0.006 0.000 0.641 555 V HN 0.456 nan 8.190 nan 0.000 0.445 556 I N -0.350 120.223 120.570 0.004 0.000 2.286 556 I HA -0.239 3.931 4.170 0.000 0.000 0.248 556 I C 2.535 178.648 176.117 -0.006 0.000 1.115 556 I CA 1.541 62.838 61.300 -0.005 0.000 1.392 556 I CB -0.459 37.535 38.000 -0.010 0.000 1.065 556 I HN 0.402 nan 8.210 nan 0.000 0.418 557 E N 0.864 121.065 120.200 0.001 0.000 2.058 557 E HA -0.231 4.119 4.350 0.000 0.000 0.194 557 E C 2.158 178.765 176.600 0.013 0.000 0.997 557 E CA 1.073 57.475 56.400 0.004 0.000 0.801 557 E CB -0.011 29.694 29.700 0.009 0.000 0.746 557 E HN 0.294 nan 8.360 nan 0.000 0.450 558 K N 0.125 120.543 120.400 0.029 0.000 2.063 558 K HA -0.077 4.243 4.320 0.000 0.000 0.208 558 K C 0.923 177.559 176.600 0.060 0.000 1.048 558 K CA 0.775 57.097 56.287 0.059 0.000 0.928 558 K CB -0.251 32.297 32.500 0.081 0.000 0.713 558 K HN 0.178 nan 8.250 nan 0.000 0.442 559 M N 2.419 122.034 119.600 0.025 0.000 2.227 559 M HA 0.057 4.537 4.480 0.000 0.000 0.349 559 M C 0.066 176.287 176.300 -0.132 0.000 1.443 559 M CA -0.145 55.124 55.300 -0.052 0.000 1.110 559 M CB -0.230 32.343 32.600 -0.043 0.000 1.773 559 M HN -0.033 nan 8.290 nan 0.000 0.463 560 N N 1.975 120.525 118.700 -0.249 0.000 2.530 560 N HA 0.210 4.950 4.740 0.000 0.000 0.273 560 N C -0.031 175.329 175.510 -0.251 0.000 1.173 560 N CA 0.094 53.017 53.050 -0.212 0.000 0.967 560 N CB 0.833 39.185 38.487 -0.224 0.000 1.109 560 N HN 0.505 nan 8.380 nan 0.000 0.453 561 T N 1.234 115.660 114.554 -0.214 0.000 2.802 561 T HA 0.001 4.351 4.350 0.000 0.000 0.305 561 T C 0.504 174.966 174.700 -0.397 0.000 1.053 561 T CA 0.036 61.937 62.100 -0.332 0.000 1.058 561 T CB 0.558 69.153 68.868 -0.454 0.000 0.988 561 T HN 0.382 nan 8.240 nan 0.000 0.539 562 Q N 0.729 120.263 119.800 -0.444 0.000 2.331 562 Q HA 0.469 4.809 4.340 0.000 0.000 0.267 562 Q C -1.062 174.673 176.000 -0.442 0.000 1.006 562 Q CA -0.517 55.088 55.803 -0.330 0.000 0.818 562 Q CB 0.652 29.263 28.738 -0.213 0.000 1.276 562 Q HN 0.555 nan 8.270 nan 0.000 0.450 563 F N 0.092 120.000 119.950 -0.069 0.000 2.415 563 F HA 0.330 4.857 4.527 -0.000 0.000 0.220 563 F C 0.951 176.728 175.800 -0.039 0.000 0.876 563 F CA -0.539 57.431 58.000 -0.049 0.000 1.067 563 F CB 0.260 39.233 39.000 -0.045 0.000 2.152 563 F HN 0.278 nan 8.300 nan 0.000 0.651 564 T N 1.335 116.019 114.554 0.216 0.000 2.761 564 T HA 0.554 4.904 4.350 0.000 0.000 0.296 564 T C -0.572 174.173 174.700 0.075 0.000 0.934 564 T CA -0.284 61.876 62.100 0.099 0.000 1.091 564 T CB 0.135 69.050 68.868 0.078 0.000 0.896 564 T HN 0.576 nan 8.240 nan 0.000 0.515 565 A N 3.533 126.381 122.820 0.047 0.000 2.457 565 A HA 0.683 5.003 4.320 0.000 0.000 0.283 565 A C -0.270 177.335 177.584 0.035 0.000 1.166 565 A CA -0.791 51.271 52.037 0.041 0.000 0.740 565 A CB 0.741 19.763 19.000 0.036 0.000 1.181 565 A HN 0.835 nan 8.150 nan 0.000 0.446 566 V N 0.477 120.410 119.914 0.033 0.000 2.823 566 V HA 0.977 5.097 4.120 0.000 0.000 0.312 566 V C 0.600 176.712 176.094 0.031 0.000 1.072 566 V CA -0.188 62.128 62.300 0.027 0.000 0.937 566 V CB 1.159 32.991 31.823 0.014 0.000 1.013 566 V HN 1.262 nan 8.190 nan 0.000 0.430 567 G N 2.287 111.107 108.800 0.033 0.000 2.716 567 G HA2 0.435 4.395 3.960 0.000 0.000 0.251 567 G HA3 0.435 4.395 3.960 0.000 0.000 0.251 567 G C -0.386 174.513 174.900 -0.003 0.000 1.224 567 G CA -0.606 44.519 45.100 0.043 0.000 0.891 567 G HN 0.913 nan 8.290 nan 0.000 0.561 568 K N -0.206 120.180 120.400 -0.023 0.000 2.328 568 K HA 0.407 4.727 4.320 0.000 0.000 0.246 568 K C -0.654 175.720 176.600 -0.377 0.000 0.955 568 K CA -0.660 55.492 56.287 -0.224 0.000 0.817 568 K CB 2.886 35.207 32.500 -0.298 0.000 1.208 568 K HN 0.573 nan 8.250 nan 0.000 0.432 569 E N 1.253 121.157 120.200 -0.493 0.000 2.222 569 E HA 0.472 4.822 4.350 0.000 0.000 0.272 569 E C -1.344 174.806 176.600 -0.750 0.000 0.982 569 E CA -0.670 55.504 56.400 -0.377 0.000 0.842 569 E CB 0.890 30.486 29.700 -0.173 0.000 1.144 569 E HN 0.273 nan 8.360 nan 0.000 0.397 570 F N 1.541 121.497 119.950 0.010 0.000 2.588 570 F HA 0.269 4.796 4.527 0.000 0.000 0.310 570 F C 0.278 176.083 175.800 0.008 0.000 1.082 570 F CA -1.091 56.914 58.000 0.009 0.000 0.929 570 F CB 1.255 40.261 39.000 0.010 0.000 1.254 570 F HN 0.445 nan 8.300 nan 0.000 0.455 571 N N -0.180 118.621 118.700 0.168 0.000 2.405 571 N HA 0.141 4.881 4.740 0.000 0.000 0.269 571 N C 0.345 175.915 175.510 0.101 0.000 1.249 571 N CA -0.554 52.555 53.050 0.099 0.000 0.974 571 N CB 0.140 38.664 38.487 0.062 0.000 1.204 571 N HN 0.548 nan 8.380 nan 0.000 0.565 572 N N -0.875 117.862 118.700 0.063 0.000 2.609 572 N HA -0.082 4.658 4.740 0.000 0.000 0.190 572 N C 0.306 175.840 175.510 0.040 0.000 1.157 572 N CA 0.890 53.969 53.050 0.048 0.000 0.918 572 N CB -0.238 38.269 38.487 0.033 0.000 0.978 572 N HN 0.615 nan 8.380 nan 0.000 0.448 573 L N -0.617 120.635 121.223 0.048 0.000 2.910 573 L HA 0.301 4.641 4.340 0.000 0.000 0.252 573 L C -0.072 176.824 176.870 0.043 0.000 1.195 573 L CA 0.042 54.904 54.840 0.037 0.000 1.003 573 L CB 0.173 42.252 42.059 0.033 0.000 1.328 573 L HN 0.125 nan 8.230 nan 0.000 0.540 574 E N -0.208 120.030 120.200 0.062 0.000 3.858 574 E HA 0.121 4.471 4.350 0.000 0.000 0.208 574 E C 0.940 177.520 176.600 -0.034 0.000 1.041 574 E CA -0.147 56.287 56.400 0.057 0.000 1.368 574 E CB 0.863 30.673 29.700 0.183 0.000 1.176 574 E HN 0.141 nan 8.360 nan 0.000 0.448 575 R N 0.918 121.392 120.500 -0.044 0.000 2.115 575 R HA -0.008 4.332 4.340 0.000 0.000 0.226 575 R C 1.929 178.146 176.300 -0.138 0.000 1.100 575 R CA 1.284 57.331 56.100 -0.088 0.000 0.980 575 R CB 0.257 30.530 30.300 -0.046 0.000 0.875 575 R HN 0.096 nan 8.270 nan 0.000 0.445 576 R N 0.466 120.904 120.500 -0.104 0.000 2.070 576 R HA -0.102 4.238 4.340 0.000 0.000 0.233 576 R C 2.395 178.598 176.300 -0.161 0.000 1.137 576 R CA 2.070 58.107 56.100 -0.104 0.000 0.945 576 R CB -0.608 29.655 30.300 -0.062 0.000 0.845 576 R HN 0.393 nan 8.270 nan 0.000 0.430 577 I N -0.845 119.614 120.570 -0.185 0.000 2.493 577 I HA -0.141 4.029 4.170 0.000 0.000 0.254 577 I C 2.317 178.087 176.117 -0.577 0.000 1.160 577 I CA 1.389 62.544 61.300 -0.242 0.000 1.445 577 I CB -0.330 37.611 38.000 -0.100 0.000 1.086 577 I HN 0.056 nan 8.210 nan 0.000 0.433 578 K N 1.633 121.517 120.400 -0.860 0.000 2.057 578 K HA -0.165 4.155 4.320 0.000 0.000 0.206 578 K C 1.862 178.168 176.600 -0.490 0.000 1.050 578 K CA 1.679 57.244 56.287 -1.204 0.000 0.935 578 K CB -0.063 31.955 32.500 -0.802 0.000 0.715 578 K HN 0.337 nan 8.250 nan 0.000 0.439 579 N N 1.367 119.891 118.700 -0.294 0.000 2.188 579 N HA -0.153 4.587 4.740 0.000 0.000 0.184 579 N C 1.787 177.215 175.510 -0.137 0.000 1.018 579 N CA 0.697 53.650 53.050 -0.163 0.000 0.858 579 N CB -0.221 38.198 38.487 -0.114 0.000 0.989 579 N HN 0.227 nan 8.380 nan 0.000 0.426 580 L N 0.998 122.131 121.223 -0.151 0.000 2.012 580 L HA -0.215 4.125 4.340 0.000 0.000 0.210 580 L C 2.014 178.840 176.870 -0.072 0.000 1.073 580 L CA 1.489 56.270 54.840 -0.098 0.000 0.748 580 L CB -0.331 41.678 42.059 -0.084 0.000 0.891 580 L HN 0.145 nan 8.230 nan 0.000 0.431 581 N N 0.322 118.960 118.700 -0.103 0.000 2.149 581 N HA -0.290 4.450 4.740 0.000 0.000 0.188 581 N C 1.871 177.394 175.510 0.022 0.000 1.019 581 N CA 1.721 54.769 53.050 -0.002 0.000 0.857 581 N CB -0.125 38.392 38.487 0.049 0.000 0.997 581 N HN 0.221 nan 8.380 nan 0.000 0.426 582 K N 0.508 120.894 120.400 -0.024 0.000 2.155 582 K HA -0.113 4.207 4.320 0.000 0.000 0.203 582 K C 1.924 178.519 176.600 -0.008 0.000 1.052 582 K CA 0.909 57.197 56.287 0.002 0.000 0.948 582 K CB -0.091 32.399 32.500 -0.016 0.000 0.728 582 K HN 0.134 nan 8.250 nan 0.000 0.448 583 K N 0.473 120.851 120.400 -0.037 0.000 2.148 583 K HA -0.079 4.241 4.320 0.000 0.000 0.204 583 K C 1.750 178.305 176.600 -0.075 0.000 1.050 583 K CA 0.999 57.252 56.287 -0.057 0.000 0.942 583 K CB 0.162 32.620 32.500 -0.070 0.000 0.724 583 K HN -0.024 nan 8.250 nan 0.000 0.446 584 V N 1.847 121.737 119.914 -0.040 0.000 2.379 584 V HA -0.207 3.913 4.120 0.000 0.000 0.245 584 V C 1.696 177.829 176.094 0.065 0.000 1.044 584 V CA 1.945 64.224 62.300 -0.034 0.000 1.036 584 V CB -0.363 31.512 31.823 0.086 0.000 0.664 584 V HN 0.382 nan 8.190 nan 0.000 0.453 585 D N 0.014 120.482 120.400 0.113 0.000 2.117 585 D HA -0.146 4.494 4.640 0.000 0.000 0.198 585 D C 1.875 178.251 176.300 0.127 0.000 0.982 585 D CA 1.341 55.439 54.000 0.163 0.000 0.828 585 D CB -0.266 40.610 40.800 0.127 0.000 0.967 585 D HN 0.387 nan 8.370 nan 0.000 0.464 586 D N 0.210 120.643 120.400 0.055 0.000 2.144 586 D HA -0.070 4.570 4.640 0.000 0.000 0.200 586 D C 2.129 178.430 176.300 0.002 0.000 0.978 586 D CA 1.078 55.097 54.000 0.033 0.000 0.833 586 D CB -0.525 40.278 40.800 0.004 0.000 0.961 586 D HN 0.237 nan 8.370 nan 0.000 0.470 587 G N -0.042 108.707 108.800 -0.085 0.000 2.433 587 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 587 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 587 G C 1.548 176.353 174.900 -0.159 0.000 1.186 587 G CA 0.187 45.164 45.100 -0.205 0.000 0.779 587 G HN 0.249 nan 8.290 nan 0.000 0.543 588 F N -0.007 119.992 119.950 0.082 0.000 2.216 588 F HA 0.010 4.537 4.527 -0.000 0.000 0.300 588 F C 2.430 178.383 175.800 0.255 0.000 1.085 588 F CA 0.433 58.532 58.000 0.164 0.000 1.326 588 F CB -0.120 39.035 39.000 0.258 0.000 1.027 588 F HN 0.137 nan 8.300 nan 0.000 0.497 589 L N 0.538 121.971 121.223 0.349 0.000 2.017 589 L HA -0.213 4.127 4.340 0.000 0.000 0.208 589 L C 1.732 178.732 176.870 0.217 0.000 1.073 589 L CA 1.976 56.985 54.840 0.281 0.000 0.745 589 L CB -0.958 41.208 42.059 0.178 0.000 0.894 589 L HN -0.080 nan 8.230 nan 0.000 0.432 590 D N -0.815 119.659 120.400 0.124 0.000 2.144 590 D HA -0.161 4.479 4.640 0.000 0.000 0.199 590 D C 2.332 178.679 176.300 0.078 0.000 0.984 590 D CA 1.546 55.593 54.000 0.078 0.000 0.834 590 D CB -0.268 40.537 40.800 0.008 0.000 0.955 590 D HN 0.270 nan 8.370 nan 0.000 0.465 591 V N -0.409 119.520 119.914 0.025 0.000 2.307 591 V HA -0.211 3.909 4.120 0.000 0.000 0.245 591 V C 2.033 178.092 176.094 -0.059 0.000 1.045 591 V CA 1.403 63.652 62.300 -0.085 0.000 1.024 591 V CB -0.596 31.103 31.823 -0.206 0.000 0.651 591 V HN 0.305 nan 8.190 nan 0.000 0.449 592 W N 0.087 121.487 121.300 0.166 0.000 2.402 592 W HA -0.132 4.528 4.660 0.000 0.000 0.286 592 W C 2.644 179.232 176.519 0.114 0.000 1.221 592 W CA 1.455 58.880 57.345 0.133 0.000 1.257 592 W CB -0.661 28.862 29.460 0.105 0.000 1.120 592 W HN 0.110 nan 8.180 nan 0.000 0.551 593 T N -0.632 114.110 114.554 0.313 0.000 2.777 593 T HA -0.285 4.065 4.350 0.000 0.000 0.266 593 T C 1.341 176.151 174.700 0.183 0.000 1.040 593 T CA 1.570 63.797 62.100 0.212 0.000 1.141 593 T CB -0.647 68.320 68.868 0.164 0.000 0.868 593 T HN 0.235 nan 8.240 nan 0.000 0.444 594 Y N 2.606 122.935 120.300 0.050 0.000 2.145 594 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 594 Y C 2.266 178.172 175.900 0.011 0.000 1.145 594 Y CA 1.414 59.521 58.100 0.011 0.000 1.148 594 Y CB -0.421 38.024 38.460 -0.026 0.000 0.981 594 Y HN 0.086 nan 8.280 nan 0.000 0.507 595 N N 0.652 119.442 118.700 0.151 0.000 2.069 595 N HA -0.212 4.528 4.740 0.000 0.000 0.191 595 N C 1.962 177.490 175.510 0.030 0.000 1.031 595 N CA 1.697 54.774 53.050 0.045 0.000 0.852 595 N CB -0.873 37.640 38.487 0.044 0.000 1.018 595 N HN 0.564 nan 8.380 nan 0.000 0.423 596 A N 1.138 124.027 122.820 0.115 0.000 1.873 596 A HA -0.117 4.203 4.320 0.000 0.000 0.215 596 A C 2.072 179.660 177.584 0.006 0.000 1.186 596 A CA 1.391 53.481 52.037 0.088 0.000 0.616 596 A CB -0.457 18.618 19.000 0.125 0.000 0.823 596 A HN 0.353 nan 8.150 nan 0.000 0.442 597 E N -0.469 119.715 120.200 -0.027 0.000 2.152 597 E HA -0.063 4.287 4.350 0.000 0.000 0.192 597 E C 1.963 178.489 176.600 -0.124 0.000 0.983 597 E CA 0.551 56.914 56.400 -0.061 0.000 0.818 597 E CB -0.156 29.515 29.700 -0.048 0.000 0.758 597 E HN 0.505 nan 8.360 nan 0.000 0.467 598 L N 0.919 122.001 121.223 -0.235 0.000 2.044 598 L HA -0.123 4.217 4.340 0.000 0.000 0.205 598 L C 2.415 179.194 176.870 -0.152 0.000 1.075 598 L CA 0.988 55.659 54.840 -0.281 0.000 0.747 598 L CB -0.299 41.423 42.059 -0.560 0.000 0.903 598 L HN 0.228 nan 8.230 nan 0.000 0.435 599 L N -0.416 120.742 121.223 -0.109 0.000 2.079 599 L HA -0.180 4.160 4.340 0.000 0.000 0.210 599 L C 2.339 179.185 176.870 -0.040 0.000 1.081 599 L CA 1.556 56.365 54.840 -0.053 0.000 0.752 599 L CB -0.496 41.555 42.059 -0.013 0.000 0.896 599 L HN -0.000 nan 8.230 nan 0.000 0.433 600 V N -0.805 119.087 119.914 -0.037 0.000 2.453 600 V HA -0.256 3.864 4.120 0.000 0.000 0.247 600 V C 2.479 178.554 176.094 -0.032 0.000 1.048 600 V CA 1.652 63.937 62.300 -0.026 0.000 1.049 600 V CB -0.353 31.460 31.823 -0.017 0.000 0.672 600 V HN 0.406 nan 8.190 nan 0.000 0.457 601 L N -1.076 120.120 121.223 -0.046 0.000 2.005 601 L HA -0.167 4.173 4.340 0.000 0.000 0.207 601 L C 2.415 179.263 176.870 -0.037 0.000 1.072 601 L CA 1.287 56.102 54.840 -0.042 0.000 0.744 601 L CB -0.397 41.628 42.059 -0.057 0.000 0.895 601 L HN 0.290 nan 8.230 nan 0.000 0.433 602 L N -0.423 120.773 121.223 -0.045 0.000 2.017 602 L HA -0.211 4.129 4.340 0.000 0.000 0.208 602 L C 2.635 179.488 176.870 -0.028 0.000 1.073 602 L CA 1.651 56.469 54.840 -0.035 0.000 0.745 602 L CB -0.938 41.097 42.059 -0.040 0.000 0.894 602 L HN 0.210 nan 8.230 nan 0.000 0.432 603 E N -0.561 119.619 120.200 -0.032 0.000 2.106 603 E HA -0.143 4.207 4.350 0.000 0.000 0.192 603 E C 1.999 178.580 176.600 -0.032 0.000 0.984 603 E CA 0.602 56.981 56.400 -0.036 0.000 0.806 603 E CB -0.377 29.301 29.700 -0.038 0.000 0.750 603 E HN 0.459 nan 8.360 nan 0.000 0.458 604 N N 1.092 119.779 118.700 -0.023 0.000 2.166 604 N HA -0.174 4.566 4.740 0.000 0.000 0.186 604 N C 1.791 177.297 175.510 -0.007 0.000 1.019 604 N CA 1.049 54.091 53.050 -0.014 0.000 0.856 604 N CB -0.198 38.282 38.487 -0.010 0.000 0.993 604 N HN 0.178 nan 8.380 nan 0.000 0.426 605 E N 1.046 121.242 120.200 -0.007 0.000 2.047 605 E HA -0.039 4.311 4.350 0.000 0.000 0.191 605 E C 1.866 178.475 176.600 0.016 0.000 0.987 605 E CA 1.038 57.441 56.400 0.004 0.000 0.799 605 E CB 0.092 29.792 29.700 -0.000 0.000 0.752 605 E HN 0.140 nan 8.360 nan 0.000 0.449 606 R N -0.148 120.355 120.500 0.004 0.000 2.080 606 R HA -0.110 4.230 4.340 0.000 0.000 0.236 606 R C 2.495 178.801 176.300 0.010 0.000 1.137 606 R CA 1.868 57.975 56.100 0.011 0.000 0.943 606 R CB -1.425 28.860 30.300 -0.025 0.000 0.846 606 R HN 0.273 nan 8.270 nan 0.000 0.431 607 T N 2.487 117.020 114.554 -0.036 0.000 2.653 607 T HA -0.136 4.214 4.350 0.000 0.000 0.268 607 T C 2.060 176.736 174.700 -0.040 0.000 1.035 607 T CA 1.433 63.488 62.100 -0.074 0.000 1.154 607 T CB -0.265 68.558 68.868 -0.074 0.000 0.862 607 T HN 0.157 nan 8.240 nan 0.000 0.441 608 L N 0.661 121.900 121.223 0.026 0.000 2.083 608 L HA -0.106 4.234 4.340 0.000 0.000 0.209 608 L C 2.525 179.439 176.870 0.073 0.000 1.083 608 L CA 1.115 55.996 54.840 0.069 0.000 0.752 608 L CB -0.561 41.526 42.059 0.045 0.000 0.899 608 L HN 0.189 nan 8.230 nan 0.000 0.433 609 D N -0.180 120.275 120.400 0.091 0.000 2.117 609 D HA -0.213 4.427 4.640 0.000 0.000 0.197 609 D C 1.929 178.273 176.300 0.072 0.000 0.987 609 D CA 1.129 55.227 54.000 0.163 0.000 0.829 609 D CB -0.215 40.726 40.800 0.236 0.000 0.961 609 D HN 0.181 nan 8.370 nan 0.000 0.460 610 F N 1.946 121.812 119.950 -0.140 0.000 2.091 610 F HA -0.260 4.267 4.527 -0.000 0.000 0.299 610 F C 2.390 178.024 175.800 -0.278 0.000 1.103 610 F CA 1.648 59.498 58.000 -0.251 0.000 1.228 610 F CB -0.292 38.526 39.000 -0.303 0.000 0.984 610 F HN 0.052 nan 8.300 nan 0.000 0.477 611 H N -0.657 118.310 119.070 -0.170 0.000 2.326 611 H HA -0.135 4.421 4.556 -0.000 0.000 0.301 611 H C 2.060 177.180 175.328 -0.346 0.000 1.081 611 H CA 1.648 57.538 56.048 -0.263 0.000 1.334 611 H CB -0.891 28.784 29.762 -0.145 0.000 1.385 611 H HN 0.274 nan 8.280 nan 0.000 0.504 612 D N 0.279 120.617 120.400 -0.104 0.000 2.116 612 D HA -0.158 4.482 4.640 0.000 0.000 0.193 612 D C 2.446 178.548 176.300 -0.331 0.000 0.998 612 D CA 1.649 55.568 54.000 -0.135 0.000 0.836 612 D CB -0.181 40.648 40.800 0.048 0.000 0.951 612 D HN 0.201 nan 8.370 nan 0.000 0.449 613 S N -0.547 114.772 115.700 -0.634 0.000 2.368 613 S HA -0.167 4.303 4.470 0.000 0.000 0.225 613 S C 1.795 175.998 174.600 -0.662 0.000 1.030 613 S CA 1.400 58.985 58.200 -1.024 0.000 0.999 613 S CB -0.318 62.089 63.200 -1.322 0.000 0.844 613 S HN 0.241 nan 8.310 nan 0.000 0.459 614 N N 1.084 119.353 118.700 -0.719 0.000 2.120 614 N HA -0.057 4.683 4.740 0.000 0.000 0.188 614 N C 1.801 176.889 175.510 -0.702 0.000 1.024 614 N CA 1.392 53.975 53.050 -0.779 0.000 0.852 614 N CB -0.918 36.904 38.487 -1.108 0.000 1.003 614 N HN 0.299 nan 8.380 nan 0.000 0.424 615 V N 1.503 121.031 119.914 -0.643 0.000 2.261 615 V HA -0.241 3.879 4.120 0.000 0.000 0.246 615 V C 2.444 178.420 176.094 -0.197 0.000 1.047 615 V CA 1.628 63.678 62.300 -0.417 0.000 1.015 615 V CB -0.494 31.134 31.823 -0.325 0.000 0.642 615 V HN 0.258 nan 8.190 nan 0.000 0.446 616 K N 1.192 121.493 120.400 -0.165 0.000 2.020 616 K HA -0.225 4.095 4.320 0.000 0.000 0.212 616 K C 1.848 178.492 176.600 0.073 0.000 1.050 616 K CA 2.201 58.509 56.287 0.035 0.000 0.929 616 K CB -0.575 31.948 32.500 0.038 0.000 0.714 616 K HN 0.466 nan 8.250 nan 0.000 0.443 617 N N 0.420 119.075 118.700 -0.075 0.000 2.223 617 N HA -0.159 4.581 4.740 0.000 0.000 0.185 617 N C 1.625 177.128 175.510 -0.012 0.000 1.016 617 N CA 1.233 54.255 53.050 -0.048 0.000 0.863 617 N CB -0.298 38.111 38.487 -0.130 0.000 0.983 617 N HN 0.196 nan 8.380 nan 0.000 0.429 618 L N 0.138 121.333 121.223 -0.047 0.000 2.072 618 L HA -0.089 4.251 4.340 0.000 0.000 0.205 618 L C 2.184 179.111 176.870 0.095 0.000 1.079 618 L CA 1.357 56.191 54.840 -0.011 0.000 0.752 618 L CB -0.942 41.064 42.059 -0.089 0.000 0.906 618 L HN 0.072 nan 8.230 nan 0.000 0.436 619 Y N 0.655 121.000 120.300 0.076 0.000 2.070 619 Y HA -0.257 4.293 4.550 -0.000 0.000 0.280 619 Y C 2.482 178.504 175.900 0.203 0.000 1.148 619 Y CA 2.208 60.442 58.100 0.224 0.000 1.125 619 Y CB -0.192 38.468 38.460 0.333 0.000 0.975 619 Y HN 0.246 nan 8.280 nan 0.000 0.492 620 E N 0.623 120.976 120.200 0.255 0.000 2.209 620 E HA -0.245 4.105 4.350 0.000 0.000 0.196 620 E C 2.089 178.688 176.600 -0.001 0.000 0.993 620 E CA 1.385 57.860 56.400 0.125 0.000 0.819 620 E CB -0.324 29.468 29.700 0.155 0.000 0.745 620 E HN 0.549 nan 8.360 nan 0.000 0.477 621 K N 0.606 121.003 120.400 -0.005 0.000 2.031 621 K HA -0.021 4.299 4.320 0.000 0.000 0.205 621 K C 2.049 178.586 176.600 -0.104 0.000 1.049 621 K CA 1.107 57.377 56.287 -0.029 0.000 0.939 621 K CB -0.038 32.463 32.500 0.002 0.000 0.717 621 K HN 0.040 nan 8.250 nan 0.000 0.438 622 A N 1.731 124.454 122.820 -0.161 0.000 2.015 622 A HA -0.133 4.187 4.320 0.000 0.000 0.219 622 A C 2.126 179.315 177.584 -0.659 0.000 1.163 622 A CA 1.177 53.009 52.037 -0.341 0.000 0.646 622 A CB -0.462 18.365 19.000 -0.288 0.000 0.806 622 A HN 0.411 nan 8.150 nan 0.000 0.448 623 R N 0.449 120.615 120.500 -0.557 0.000 2.073 623 R HA -0.096 4.244 4.340 0.000 0.000 0.229 623 R C 2.144 178.307 176.300 -0.229 0.000 1.120 623 R CA 1.824 57.656 56.100 -0.446 0.000 0.967 623 R CB -0.284 29.943 30.300 -0.121 0.000 0.862 623 R HN 0.573 nan 8.270 nan 0.000 0.436 624 S N -0.436 115.180 115.700 -0.139 0.000 2.561 624 S HA -0.034 4.436 4.470 0.000 0.000 0.225 624 S C 1.630 176.198 174.600 -0.055 0.000 0.977 624 S CA 0.312 58.475 58.200 -0.062 0.000 0.926 624 S CB 0.236 63.423 63.200 -0.021 0.000 0.769 624 S HN 0.426 nan 8.310 nan 0.000 0.533 625 Q N 0.322 120.049 119.800 -0.121 0.000 2.204 625 Q HA 0.244 4.584 4.340 0.000 0.000 0.198 625 Q C 2.001 177.984 176.000 -0.027 0.000 0.946 625 Q CA 0.821 56.594 55.803 -0.050 0.000 0.859 625 Q CB -0.088 28.585 28.738 -0.108 0.000 0.946 625 Q HN 0.573 nan 8.270 nan 0.000 0.474 626 L N -0.462 120.610 121.223 -0.253 0.000 2.102 626 L HA -0.010 4.330 4.340 0.000 0.000 0.202 626 L C 1.171 178.014 176.870 -0.046 0.000 1.076 626 L CA 0.575 55.261 54.840 -0.257 0.000 0.761 626 L CB -0.338 41.365 42.059 -0.594 0.000 0.921 626 L HN 0.197 nan 8.230 nan 0.000 0.444 627 R N -0.542 119.919 120.500 -0.066 0.000 3.992 627 R HA -0.268 4.072 4.340 0.000 0.000 0.330 627 R C 1.369 177.675 176.300 0.009 0.000 0.242 627 R CA 1.661 57.764 56.100 0.004 0.000 1.095 627 R CB -1.435 28.899 30.300 0.056 0.000 1.002 627 R HN 0.314 nan 8.270 nan 0.000 0.559 628 N N 1.462 120.202 118.700 0.067 0.000 2.409 628 N HA -0.038 4.702 4.740 0.000 0.000 0.179 628 N C 0.903 176.501 175.510 0.147 0.000 1.032 628 N CA 1.131 54.260 53.050 0.131 0.000 0.898 628 N CB -0.361 38.213 38.487 0.144 0.000 0.971 628 N HN 0.429 nan 8.380 nan 0.000 0.441 629 N N 0.603 119.354 118.700 0.085 0.000 2.609 629 N HA 0.078 4.818 4.740 0.000 0.000 0.190 629 N C 0.212 175.483 175.510 -0.397 0.000 1.157 629 N CA 0.006 53.093 53.050 0.061 0.000 0.918 629 N CB 0.240 38.924 38.487 0.327 0.000 0.978 629 N HN 0.161 nan 8.380 nan 0.000 0.448 630 A N 1.047 123.470 122.820 -0.660 0.000 2.605 630 A HA 0.411 4.731 4.320 0.000 0.000 0.294 630 A C -1.384 175.787 177.584 -0.689 0.000 1.062 630 A CA -0.998 50.482 52.037 -0.927 0.000 0.682 630 A CB 1.264 19.754 19.000 -0.850 0.000 1.278 630 A HN 0.173 nan 8.150 nan 0.000 0.410 631 K N 0.960 121.010 120.400 -0.583 0.000 2.203 631 K HA 0.670 4.990 4.320 0.000 0.000 0.251 631 K C -0.811 175.683 176.600 -0.176 0.000 0.944 631 K CA -0.524 55.629 56.287 -0.223 0.000 0.829 631 K CB 1.884 34.366 32.500 -0.029 0.000 1.125 631 K HN 0.569 nan 8.250 nan 0.000 0.430 632 E N 2.770 122.874 120.200 -0.161 0.000 2.166 632 E HA 0.047 4.397 4.350 0.000 0.000 0.279 632 E C 0.459 176.950 176.600 -0.181 0.000 1.095 632 E CA -0.374 55.856 56.400 -0.283 0.000 0.888 632 E CB 0.505 30.082 29.700 -0.206 0.000 1.041 632 E HN 0.503 nan 8.360 nan 0.000 0.414 633 I N 2.239 122.696 120.570 -0.188 0.000 3.251 633 I HA 0.082 4.252 4.170 0.000 0.000 0.277 633 I C 1.242 177.312 176.117 -0.078 0.000 1.268 633 I CA 0.780 62.023 61.300 -0.095 0.000 1.449 633 I CB -1.615 36.347 38.000 -0.063 0.000 1.083 633 I HN 0.713 nan 8.210 nan 0.000 0.464 634 G N 2.504 111.238 108.800 -0.110 0.000 2.500 634 G HA2 -0.233 3.727 3.960 0.000 0.000 0.209 634 G HA3 -0.233 3.727 3.960 0.000 0.000 0.209 634 G C 0.400 175.302 174.900 0.004 0.000 1.283 634 G CA -0.028 45.029 45.100 -0.071 0.000 0.960 634 G HN 0.478 nan 8.290 nan 0.000 0.528 635 N N -1.115 117.626 118.700 0.068 0.000 2.628 635 N HA 0.180 4.920 4.740 0.000 0.000 0.247 635 N C 2.076 177.667 175.510 0.135 0.000 1.157 635 N CA 2.636 55.746 53.050 0.099 0.000 0.729 635 N CB -1.213 37.322 38.487 0.081 0.000 1.083 635 N HN 2.856 nan 8.380 nan 0.000 0.554 636 G N -3.259 105.647 108.800 0.175 0.000 2.148 636 G HA2 -0.315 3.645 3.960 0.000 0.000 0.254 636 G HA3 -0.315 3.645 3.960 0.000 0.000 0.254 636 G C 0.200 175.318 174.900 0.363 0.000 0.981 636 G CA 0.339 45.639 45.100 0.334 0.000 0.670 636 G HN 0.797 nan 8.290 nan 0.000 0.528 637 C N -0.228 119.143 119.300 0.118 0.000 2.366 637 C HA 0.822 5.282 4.460 0.000 0.000 0.345 637 C C 0.003 174.864 174.990 -0.214 0.000 1.209 637 C CA -0.794 58.280 59.018 0.093 0.000 2.050 637 C CB 0.529 28.324 27.740 0.092 0.000 2.359 637 C HN 0.299 nan 8.230 nan 0.000 0.527 638 F N 1.255 121.194 119.950 -0.018 0.000 2.449 638 F HA 0.412 4.939 4.527 -0.000 0.000 0.342 638 F C 0.244 175.877 175.800 -0.279 0.000 1.127 638 F CA -0.461 57.404 58.000 -0.226 0.000 0.975 638 F CB 1.008 39.749 39.000 -0.431 0.000 1.146 638 F HN 0.563 nan 8.300 nan 0.000 0.444 639 E N 3.755 123.878 120.200 -0.128 0.000 2.115 639 E HA 0.382 4.732 4.350 0.000 0.000 0.282 639 E C -1.004 175.465 176.600 -0.219 0.000 0.987 639 E CA -0.568 55.793 56.400 -0.065 0.000 0.797 639 E CB 0.708 30.404 29.700 -0.007 0.000 1.086 639 E HN 0.354 nan 8.360 nan 0.000 0.397 640 F N 2.797 122.670 119.950 -0.128 0.000 2.444 640 F HA 0.085 4.612 4.527 -0.000 0.000 0.331 640 F C 0.958 176.685 175.800 -0.122 0.000 1.167 640 F CA 0.251 58.102 58.000 -0.248 0.000 1.262 640 F CB 0.380 39.244 39.000 -0.227 0.000 1.196 640 F HN 0.636 nan 8.300 nan 0.000 0.583 641 Y N -0.669 119.647 120.300 0.027 0.000 2.396 641 Y HA -0.091 4.459 4.550 0.000 0.000 0.292 641 Y C 1.885 177.847 175.900 0.103 0.000 1.128 641 Y CA 0.268 58.395 58.100 0.046 0.000 1.194 641 Y CB -0.027 38.452 38.460 0.033 0.000 1.124 641 Y HN 0.635 nan 8.280 nan 0.000 0.543 642 H N -0.730 118.557 119.070 0.362 0.000 2.555 642 H HA 0.238 4.794 4.556 -0.000 0.000 0.283 642 H C -0.578 174.850 175.328 0.167 0.000 1.037 642 H CA -0.738 55.451 56.048 0.235 0.000 1.169 642 H CB -0.456 29.440 29.762 0.223 0.000 1.375 642 H HN -0.229 nan 8.280 nan 0.000 0.582 643 K N -0.564 120.024 120.400 0.314 0.000 7.323 643 K HA -0.199 4.121 4.320 0.000 0.000 0.689 643 K C -0.755 175.958 176.600 0.189 0.000 2.565 643 K CA 0.795 57.194 56.287 0.187 0.000 1.883 643 K CB -1.824 30.759 32.500 0.138 0.000 1.982 643 K HN 0.597 nan 8.250 nan 0.000 0.295 644 c N 4.661 123.189 118.600 -0.121 0.000 2.383 644 c HA 0.392 4.962 4.570 0.000 0.000 0.330 644 c C -0.039 173.945 174.090 -0.177 0.000 1.168 644 c CA -0.577 55.613 56.329 -0.230 0.000 1.374 644 c CB 0.037 42.014 42.510 -0.887 0.000 2.014 644 c HN 0.825 nan 8.230 nan 0.000 0.439 645 D N 3.591 123.946 120.400 -0.076 0.000 2.398 645 D HA 0.138 4.778 4.640 0.000 0.000 0.247 645 D C 0.771 177.052 176.300 -0.032 0.000 1.227 645 D CA -0.078 53.898 54.000 -0.040 0.000 0.980 645 D CB 0.537 41.323 40.800 -0.023 0.000 1.106 645 D HN 0.497 nan 8.370 nan 0.000 0.493 646 D N -0.127 120.274 120.400 0.001 0.000 2.133 646 D HA -0.154 4.486 4.640 0.000 0.000 0.195 646 D C 1.943 178.217 176.300 -0.044 0.000 0.997 646 D CA 2.563 56.560 54.000 -0.005 0.000 0.840 646 D CB -0.645 40.163 40.800 0.013 0.000 0.947 646 D HN 0.566 nan 8.370 nan 0.000 0.452 647 A N 0.104 122.903 122.820 -0.035 0.000 1.940 647 A HA -0.217 4.103 4.320 0.000 0.000 0.219 647 A C 2.468 180.028 177.584 -0.040 0.000 1.176 647 A CA 1.736 53.749 52.037 -0.040 0.000 0.631 647 A CB -1.111 17.867 19.000 -0.036 0.000 0.814 647 A HN 0.478 nan 8.150 nan 0.000 0.446 648 c N -0.971 117.608 118.600 -0.036 0.000 2.500 648 c HA -0.011 4.559 4.570 0.000 0.000 0.279 648 c C 2.682 176.766 174.090 -0.010 0.000 1.288 648 c CA 1.372 57.699 56.329 -0.005 0.000 1.710 648 c CB -1.011 41.497 42.510 -0.003 0.000 2.052 648 c HN 0.572 nan 8.230 nan 0.000 0.488 649 M N 0.953 120.504 119.600 -0.081 0.000 2.106 649 M HA -0.131 4.349 4.480 0.000 0.000 0.259 649 M C 1.985 178.196 176.300 -0.149 0.000 1.068 649 M CA 1.968 57.200 55.300 -0.114 0.000 1.100 649 M CB -1.707 30.825 32.600 -0.112 0.000 1.351 649 M HN 0.529 nan 8.290 nan 0.000 0.404 650 E N 0.837 120.957 120.200 -0.133 0.000 2.160 650 E HA -0.136 4.214 4.350 0.000 0.000 0.195 650 E C 1.942 178.488 176.600 -0.090 0.000 0.991 650 E CA 1.942 58.263 56.400 -0.132 0.000 0.810 650 E CB -0.160 29.484 29.700 -0.093 0.000 0.742 650 E HN 0.558 nan 8.360 nan 0.000 0.466 651 S N -0.997 114.684 115.700 -0.030 0.000 2.399 651 S HA -0.126 4.344 4.470 0.000 0.000 0.231 651 S C 2.079 176.699 174.600 0.033 0.000 1.022 651 S CA 1.174 59.388 58.200 0.024 0.000 0.983 651 S CB -0.558 62.692 63.200 0.083 0.000 0.803 651 S HN 0.131 nan 8.310 nan 0.000 0.480 652 V N 2.345 122.247 119.914 -0.020 0.000 2.358 652 V HA -0.100 4.020 4.120 0.000 0.000 0.246 652 V C 2.889 178.855 176.094 -0.214 0.000 1.047 652 V CA 1.924 64.150 62.300 -0.122 0.000 1.035 652 V CB -0.801 30.904 31.823 -0.196 0.000 0.658 652 V HN 0.451 nan 8.190 nan 0.000 0.452 653 R N 1.806 122.092 120.500 -0.358 0.000 2.073 653 R HA -0.133 4.207 4.340 0.000 0.000 0.234 653 R C 1.516 177.781 176.300 -0.060 0.000 1.134 653 R CA 1.767 57.603 56.100 -0.440 0.000 0.952 653 R CB -0.501 29.516 30.300 -0.473 0.000 0.850 653 R HN 0.783 nan 8.270 nan 0.000 0.433 654 N N -0.000 118.675 118.700 -0.042 0.000 2.389 654 N HA 0.089 4.829 4.740 0.000 0.000 0.237 654 N C 0.269 175.792 175.510 0.022 0.000 1.148 654 N CA 0.448 53.506 53.050 0.014 0.000 0.854 654 N CB 0.508 38.998 38.487 0.005 0.000 1.115 654 N HN 0.242 nan 8.380 nan 0.000 0.492 655 G N -0.335 108.479 108.800 0.025 0.000 2.422 655 G HA2 -0.372 3.588 3.960 0.000 0.000 0.301 655 G HA3 -0.372 3.588 3.960 0.000 0.000 0.301 655 G C 0.813 175.741 174.900 0.045 0.000 0.981 655 G CA 1.280 46.402 45.100 0.036 0.000 0.994 655 G HN 0.660 nan 8.290 nan 0.000 0.514 656 T N -4.415 110.172 114.554 0.055 0.000 3.156 656 T HA 0.151 4.501 4.350 0.000 0.000 0.236 656 T C 1.622 176.379 174.700 0.095 0.000 0.978 656 T CA 0.983 63.111 62.100 0.047 0.000 1.240 656 T CB -0.058 68.817 68.868 0.013 0.000 0.951 656 T HN 1.147 nan 8.240 nan 0.000 0.420 657 Y N 3.027 123.305 120.300 -0.037 0.000 1.810 657 Y HA -0.460 4.090 4.550 0.000 0.000 0.241 657 Y C 0.357 176.237 175.900 -0.034 0.000 0.788 657 Y CA 2.642 60.731 58.100 -0.019 0.000 1.597 657 Y CB -1.432 37.042 38.460 0.024 0.000 0.618 657 Y HN 0.752 nan 8.280 nan 0.000 0.728 658 D N -1.403 119.026 120.400 0.048 0.000 7.535 658 D HA -0.227 4.413 4.640 0.000 0.000 0.259 658 D C -1.177 175.019 176.300 -0.173 0.000 2.071 658 D CA 1.622 55.604 54.000 -0.030 0.000 1.897 658 D CB -1.195 39.570 40.800 -0.058 0.000 0.821 658 D HN 0.614 nan 8.370 nan 0.000 0.521 659 Y N 2.174 122.407 120.300 -0.112 0.000 2.084 659 Y HA 0.144 4.694 4.550 0.000 0.000 0.305 659 Y C -2.261 173.676 175.900 0.060 0.000 1.122 659 Y CA -1.605 56.437 58.100 -0.097 0.000 1.782 659 Y CB 0.537 38.839 38.460 -0.265 0.000 1.216 659 Y HN 0.272 nan 8.280 nan 0.000 0.412 660 P HA 0.000 nan 4.420 nan 0.000 0.216 660 P CA 0.000 63.168 63.100 0.114 0.000 0.800 660 P CB 0.000 31.747 31.700 0.079 0.000 0.726