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 3hto_1_B DATA FIRST_RESID 501 DATA SEQUENCE GLFGAMAGFI EGGWTGMIDG WYGYHHQNEQ GSGYAADQKS TQNAIDGITN DATA SEQUENCE KVNSIIEKMN TQFTAVGKEF NNLERRIENL NKKVDDGFLD VWTYNAELLV DATA SEQUENCE LLENERTLDF HDSNVRNLYE KVKSQLRNNA KEIGNGCFEF YHKcDDEcME DATA SEQUENCE SVKNGTYDYP 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 0.000 174.879 174.900 -0.035 0.000 0.946 501 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 502 L N 0.125 121.327 121.223 -0.034 0.000 2.375 502 L HA 0.531 4.871 4.340 0.000 0.000 0.215 502 L C 1.242 177.871 176.870 -0.402 0.000 1.108 502 L CA 1.279 55.986 54.840 -0.221 0.000 0.830 502 L CB -0.094 41.794 42.059 -0.285 0.000 0.959 502 L HN 0.303 nan 8.230 nan 0.000 0.457 503 F N -0.784 119.141 119.950 -0.042 0.000 2.708 503 F HA 0.415 4.942 4.527 0.000 0.000 0.300 503 F C 1.814 177.597 175.800 -0.027 0.000 1.118 503 F CA 0.160 58.143 58.000 -0.029 0.000 1.307 503 F CB -0.199 38.772 39.000 -0.049 0.000 0.986 503 F HN 0.056 nan 8.300 nan 0.000 0.522 504 G N 0.692 109.529 108.800 0.062 0.000 2.249 504 G HA2 -0.441 3.520 3.960 0.000 0.000 0.269 504 G HA3 -0.441 3.520 3.960 0.000 0.000 0.269 504 G C 1.463 176.255 174.900 -0.180 0.000 0.979 504 G CA 0.858 45.979 45.100 0.034 0.000 0.644 504 G HN 0.555 nan 8.290 nan 0.000 0.546 505 A N -0.559 122.047 122.820 -0.357 0.000 1.843 505 A HA 0.561 4.881 4.320 0.000 0.000 0.213 505 A C 1.416 178.620 177.584 -0.634 0.000 1.202 505 A CA 1.731 53.219 52.037 -0.916 0.000 0.607 505 A CB -0.135 18.471 19.000 -0.656 0.000 0.847 505 A HN 0.645 nan 8.150 nan 0.000 0.445 506 M N -0.804 118.583 119.600 -0.355 0.000 2.245 506 M HA 0.400 4.880 4.480 0.000 0.000 0.344 506 M C 0.964 177.138 176.300 -0.211 0.000 1.170 506 M CA 0.956 56.097 55.300 -0.265 0.000 1.135 506 M CB 0.331 32.827 32.600 -0.173 0.000 1.574 506 M HN 0.943 nan 8.290 nan 0.000 0.452 507 A N 2.918 125.624 122.820 -0.189 0.000 2.714 507 A HA -0.181 4.139 4.320 0.000 0.000 0.305 507 A C 0.802 178.314 177.584 -0.120 0.000 1.520 507 A CA 1.405 53.363 52.037 -0.132 0.000 0.879 507 A CB -2.325 16.617 19.000 -0.096 0.000 0.976 507 A HN 1.105 nan 8.150 nan 0.000 0.487 508 G N -1.200 107.497 108.800 -0.172 0.000 2.844 508 G HA2 0.454 4.414 3.960 0.000 0.000 0.204 508 G HA3 0.454 4.414 3.960 0.000 0.000 0.204 508 G C 0.590 175.444 174.900 -0.076 0.000 1.815 508 G CA 0.274 45.301 45.100 -0.122 0.000 0.739 508 G HN 1.111 nan 8.290 nan 0.000 0.807 509 F N 0.400 120.272 119.950 -0.130 0.000 2.811 509 F HA 0.537 5.065 4.527 0.000 0.000 0.301 509 F C 0.456 176.147 175.800 -0.182 0.000 1.151 509 F CA -0.484 57.420 58.000 -0.159 0.000 1.412 509 F CB -0.050 38.828 39.000 -0.204 0.000 1.113 509 F HN -0.066 nan 8.300 nan 0.000 0.579 510 I N 2.305 122.691 120.570 -0.307 0.000 2.948 510 I HA 0.074 4.244 4.170 0.000 0.000 0.308 510 I C 0.883 176.864 176.117 -0.225 0.000 1.478 510 I CA -0.184 60.959 61.300 -0.262 0.000 0.843 510 I CB 0.531 38.259 38.000 -0.452 0.000 2.100 510 I HN 0.164 nan 8.210 nan 0.000 0.625 511 E N 1.370 121.496 120.200 -0.123 0.000 2.393 511 E HA -0.088 4.262 4.350 0.000 0.000 0.201 511 E C 0.853 177.397 176.600 -0.093 0.000 1.025 511 E CA 0.549 56.891 56.400 -0.097 0.000 0.856 511 E CB 0.182 29.853 29.700 -0.048 0.000 0.771 511 E HN 0.558 nan 8.360 nan 0.000 0.526 512 G N -0.079 108.662 108.800 -0.098 0.000 2.569 512 G HA2 0.548 4.508 3.960 0.000 0.000 0.300 512 G HA3 0.548 4.508 3.960 0.000 0.000 0.300 512 G C -0.668 174.139 174.900 -0.155 0.000 1.269 512 G CA -0.396 44.658 45.100 -0.077 0.000 0.959 512 G HN 0.182 nan 8.290 nan 0.000 0.478 513 G N -1.188 107.548 108.800 -0.106 0.000 2.461 513 G HA2 0.511 4.471 3.960 0.000 0.000 0.329 513 G HA3 0.511 4.471 3.960 0.000 0.000 0.329 513 G C -1.129 173.791 174.900 0.034 0.000 1.170 513 G CA -0.632 44.375 45.100 -0.155 0.000 0.935 513 G HN 0.411 nan 8.290 nan 0.000 0.492 514 W N 1.277 122.546 121.300 -0.052 0.000 2.278 514 W HA 0.391 5.051 4.660 0.000 0.000 0.317 514 W C 0.968 177.371 176.519 -0.194 0.000 1.030 514 W CA -1.144 56.134 57.345 -0.112 0.000 1.334 514 W CB 0.672 30.052 29.460 -0.133 0.000 1.215 514 W HN 0.466 nan 8.180 nan 0.000 0.405 515 T N 2.002 116.591 114.554 0.058 0.000 2.867 515 T HA -0.106 4.244 4.350 0.000 0.000 0.268 515 T C 1.996 176.611 174.700 -0.142 0.000 1.057 515 T CA 2.135 64.220 62.100 -0.025 0.000 1.136 515 T CB 0.030 68.895 68.868 -0.004 0.000 0.874 515 T HN 0.601 nan 8.240 nan 0.000 0.466 516 G N 0.988 109.587 108.800 -0.334 0.000 2.422 516 G HA2 -0.104 3.856 3.960 0.000 0.000 0.218 516 G HA3 -0.104 3.856 3.960 0.000 0.000 0.218 516 G C 0.770 175.210 174.900 -0.768 0.000 1.146 516 G CA 0.097 44.806 45.100 -0.653 0.000 0.769 516 G HN 0.498 nan 8.290 nan 0.000 0.547 517 M N 2.088 121.217 119.600 -0.784 0.000 2.220 517 M HA 0.343 4.824 4.480 0.000 0.000 0.343 517 M C 0.748 176.996 176.300 -0.087 0.000 1.470 517 M CA 0.058 55.205 55.300 -0.255 0.000 1.161 517 M CB 0.335 33.011 32.600 0.128 0.000 1.737 517 M HN 0.300 nan 8.290 nan 0.000 0.464 518 I N 1.337 121.876 120.570 -0.051 0.000 4.081 518 I HA 0.265 4.435 4.170 0.000 0.000 0.333 518 I C 0.191 176.288 176.117 -0.032 0.000 1.413 518 I CA -0.315 60.962 61.300 -0.038 0.000 1.110 518 I CB 0.097 38.075 38.000 -0.037 0.000 1.082 518 I HN 0.569 nan 8.210 nan 0.000 0.402 519 D N 0.926 121.320 120.400 -0.010 0.000 2.440 519 D HA 0.377 5.017 4.640 0.000 0.000 0.216 519 D C 0.661 176.925 176.300 -0.060 0.000 1.150 519 D CA 0.028 54.013 54.000 -0.026 0.000 0.832 519 D CB 1.142 41.950 40.800 0.014 0.000 0.992 519 D HN 0.407 nan 8.370 nan 0.000 0.502 520 G N -0.793 107.962 108.800 -0.076 0.000 2.441 520 G HA2 0.202 4.162 3.960 0.000 0.000 0.294 520 G HA3 0.202 4.162 3.960 0.000 0.000 0.294 520 G C -0.871 173.964 174.900 -0.109 0.000 1.393 520 G CA -0.737 44.281 45.100 -0.137 0.000 0.796 520 G HN -0.077 nan 8.290 nan 0.000 0.494 521 W N -0.434 120.644 121.300 -0.369 0.000 2.481 521 W HA 0.291 4.951 4.660 0.000 0.000 0.293 521 W C 0.100 176.284 176.519 -0.558 0.000 1.201 521 W CA 0.642 57.618 57.345 -0.615 0.000 1.328 521 W CB -0.262 28.529 29.460 -1.115 0.000 1.112 521 W HN 0.375 nan 8.180 nan 0.000 0.546 522 Y N -0.633 119.748 120.300 0.134 0.000 2.485 522 Y HA 0.731 5.281 4.550 0.000 0.000 0.345 522 Y C 0.747 176.611 175.900 -0.059 0.000 0.998 522 Y CA -1.138 56.939 58.100 -0.038 0.000 1.059 522 Y CB 1.196 39.607 38.460 -0.080 0.000 1.234 522 Y HN -0.075 nan 8.280 nan 0.000 0.461 523 G N 0.103 108.915 108.800 0.020 0.000 2.348 523 G HA2 0.434 4.394 3.960 0.000 0.000 0.296 523 G HA3 0.434 4.394 3.960 0.000 0.000 0.296 523 G C -2.241 172.660 174.900 0.002 0.000 1.258 523 G CA -0.914 44.117 45.100 -0.116 0.000 0.868 523 G HN 0.408 nan 8.290 nan 0.000 0.488 524 Y N -0.550 120.092 120.300 0.569 0.000 2.650 524 Y HA 0.833 5.384 4.550 0.000 0.000 0.331 524 Y C 0.095 176.255 175.900 0.434 0.000 1.082 524 Y CA -0.952 57.496 58.100 0.579 0.000 1.171 524 Y CB 2.072 40.724 38.460 0.320 0.000 1.326 524 Y HN 0.659 nan 8.280 nan 0.000 0.513 525 H N 1.574 120.826 119.070 0.303 0.000 3.083 525 H HA 0.228 4.785 4.556 0.000 0.000 0.339 525 H C -1.606 173.726 175.328 0.007 0.000 1.020 525 H CA -0.602 55.325 56.048 -0.201 0.000 1.360 525 H CB 1.144 30.358 29.762 -0.912 0.000 1.811 525 H HN 0.982 nan 8.280 nan 0.000 0.493 526 H N 3.139 121.819 119.070 -0.650 0.000 2.737 526 H HA 0.546 5.102 4.556 0.000 0.000 0.358 526 H C -1.228 173.829 175.328 -0.451 0.000 1.187 526 H CA -1.014 54.837 56.048 -0.327 0.000 1.221 526 H CB 2.541 32.185 29.762 -0.197 0.000 1.799 526 H HN 0.451 nan 8.280 nan 0.000 0.568 527 Q N 2.069 121.698 119.800 -0.285 0.000 2.371 527 Q HA 0.254 4.594 4.340 0.000 0.000 0.244 527 Q C -1.859 174.086 176.000 -0.091 0.000 0.882 527 Q CA -0.499 55.148 55.803 -0.259 0.000 0.866 527 Q CB 0.980 29.654 28.738 -0.107 0.000 1.399 527 Q HN 0.990 nan 8.270 nan 0.000 0.432 528 N N 1.122 119.770 118.700 -0.087 0.000 2.571 528 N HA 0.313 5.053 4.740 0.000 0.000 0.273 528 N C 0.023 175.501 175.510 -0.054 0.000 1.340 528 N CA -0.571 52.443 53.050 -0.059 0.000 0.789 528 N CB 0.652 39.099 38.487 -0.067 0.000 1.514 528 N HN 0.300 nan 8.380 nan 0.000 0.499 529 E N -0.454 119.718 120.200 -0.046 0.000 2.233 529 E HA -0.232 4.119 4.350 0.000 0.000 0.199 529 E C 0.994 177.575 176.600 -0.032 0.000 1.004 529 E CA 1.588 57.968 56.400 -0.034 0.000 0.819 529 E CB 0.005 29.689 29.700 -0.026 0.000 0.738 529 E HN 0.573 nan 8.360 nan 0.000 0.478 530 Q N -0.847 118.935 119.800 -0.030 0.000 2.389 530 Q HA 0.175 4.515 4.340 0.000 0.000 0.204 530 Q C 0.392 176.379 176.000 -0.021 0.000 0.944 530 Q CA 0.837 56.628 55.803 -0.021 0.000 0.908 530 Q CB 0.738 29.467 28.738 -0.015 0.000 1.002 530 Q HN 0.230 nan 8.270 nan 0.000 0.493 531 G N -1.630 107.145 108.800 -0.042 0.000 2.362 531 G HA2 0.328 4.289 3.960 0.000 0.000 0.288 531 G HA3 0.328 4.289 3.960 0.000 0.000 0.288 531 G C -1.166 173.612 174.900 -0.203 0.000 1.305 531 G CA -0.317 44.737 45.100 -0.076 0.000 0.910 531 G HN 0.436 nan 8.290 nan 0.000 0.518 532 S N -1.796 113.717 115.700 -0.312 0.000 2.840 532 S HA 1.086 5.556 4.470 0.000 0.000 0.307 532 S C 0.182 174.399 174.600 -0.637 0.000 1.180 532 S CA 0.357 58.107 58.200 -0.750 0.000 0.846 532 S CB 1.580 64.461 63.200 -0.531 0.000 1.233 532 S HN 2.968 nan 8.310 nan 0.000 0.548 533 G N -0.806 107.445 108.800 -0.915 0.000 2.369 533 G HA2 0.363 4.323 3.960 0.000 0.000 0.307 533 G HA3 0.363 4.323 3.960 0.000 0.000 0.307 533 G C -2.199 172.409 174.900 -0.486 0.000 1.327 533 G CA -0.932 43.883 45.100 -0.474 0.000 0.963 533 G HN 0.799 nan 8.290 nan 0.000 0.590 534 Y N -0.364 119.942 120.300 0.009 0.000 2.496 534 Y HA 0.772 5.322 4.550 0.000 0.000 0.331 534 Y C 0.704 176.688 175.900 0.140 0.000 1.140 534 Y CA -0.080 58.063 58.100 0.072 0.000 1.166 534 Y CB 2.460 40.958 38.460 0.065 0.000 1.249 534 Y HN 1.232 nan 8.280 nan 0.000 0.479 535 A N 1.169 124.226 122.820 0.395 0.000 2.550 535 A HA 0.718 5.038 4.320 0.000 0.000 0.282 535 A C -0.903 176.910 177.584 0.382 0.000 1.071 535 A CA -0.556 51.671 52.037 0.317 0.000 0.838 535 A CB -0.015 19.135 19.000 0.250 0.000 1.361 535 A HN 0.930 nan 8.150 nan 0.000 0.408 536 A N 1.936 124.913 122.820 0.261 0.000 2.462 536 A HA 0.486 4.806 4.320 0.000 0.000 0.243 536 A C 0.143 177.846 177.584 0.198 0.000 1.076 536 A CA 0.044 52.198 52.037 0.195 0.000 0.773 536 A CB 0.077 19.140 19.000 0.105 0.000 1.010 536 A HN 0.805 nan 8.150 nan 0.000 0.493 537 D N 1.583 122.060 120.400 0.128 0.000 2.338 537 D HA 0.124 4.764 4.640 0.000 0.000 0.255 537 D C 1.031 177.419 176.300 0.145 0.000 1.237 537 D CA -0.016 54.096 54.000 0.187 0.000 0.883 537 D CB 0.730 41.572 40.800 0.070 0.000 1.087 537 D HN 0.412 nan 8.370 nan 0.000 0.485 538 Q N 3.171 123.053 119.800 0.137 0.000 2.119 538 Q HA -0.126 4.214 4.340 0.000 0.000 0.201 538 Q C 1.476 177.529 176.000 0.089 0.000 0.972 538 Q CA 0.947 56.802 55.803 0.087 0.000 0.847 538 Q CB 0.008 28.787 28.738 0.068 0.000 0.903 538 Q HN 0.449 nan 8.270 nan 0.000 0.433 539 K N 0.730 121.195 120.400 0.108 0.000 1.973 539 K HA -0.090 4.230 4.320 0.000 0.000 0.212 539 K C 2.152 178.831 176.600 0.131 0.000 1.047 539 K CA 1.708 58.057 56.287 0.104 0.000 0.937 539 K CB -0.648 31.912 32.500 0.100 0.000 0.721 539 K HN 0.318 nan 8.250 nan 0.000 0.440 540 S N -0.232 115.564 115.700 0.160 0.000 2.419 540 S HA -0.117 4.354 4.470 0.000 0.000 0.235 540 S C 2.010 176.820 174.600 0.349 0.000 1.019 540 S CA 1.839 60.170 58.200 0.217 0.000 0.982 540 S CB -0.550 62.764 63.200 0.191 0.000 0.789 540 S HN 0.252 nan 8.310 nan 0.000 0.490 541 T N 1.535 116.240 114.554 0.251 0.000 2.770 541 T HA 0.004 4.354 4.350 0.000 0.000 0.263 541 T C 2.016 176.781 174.700 0.108 0.000 1.039 541 T CA 1.197 63.381 62.100 0.140 0.000 1.142 541 T CB -0.351 68.503 68.868 -0.023 0.000 0.868 541 T HN 0.256 nan 8.240 nan 0.000 0.435 542 Q N 1.500 121.345 119.800 0.076 0.000 2.030 542 Q HA -0.064 4.276 4.340 0.000 0.000 0.204 542 Q C 2.363 178.436 176.000 0.121 0.000 0.986 542 Q CA 1.368 57.203 55.803 0.054 0.000 0.843 542 Q CB -0.726 28.039 28.738 0.046 0.000 0.904 542 Q HN 0.432 nan 8.270 nan 0.000 0.420 543 N N 0.350 119.146 118.700 0.159 0.000 2.094 543 N HA -0.165 4.575 4.740 0.000 0.000 0.191 543 N C 1.598 177.290 175.510 0.304 0.000 1.023 543 N CA 1.486 54.652 53.050 0.193 0.000 0.857 543 N CB -0.300 38.292 38.487 0.176 0.000 1.013 543 N HN 0.277 nan 8.380 nan 0.000 0.426 544 A N 1.305 124.374 122.820 0.415 0.000 1.902 544 A HA -0.063 4.257 4.320 0.000 0.000 0.217 544 A C 2.384 180.367 177.584 0.666 0.000 1.181 544 A CA 0.849 53.277 52.037 0.652 0.000 0.623 544 A CB -0.602 18.888 19.000 0.817 0.000 0.818 544 A HN 0.194 nan 8.150 nan 0.000 0.443 545 I N -0.095 120.747 120.570 0.454 0.000 2.142 545 I HA -0.260 3.910 4.170 0.000 0.000 0.240 545 I C 1.986 178.221 176.117 0.196 0.000 1.078 545 I CA 1.625 63.073 61.300 0.247 0.000 1.343 545 I CB -0.549 37.414 38.000 -0.062 0.000 1.046 545 I HN 0.255 nan 8.210 nan 0.000 0.405 546 D N 0.990 121.479 120.400 0.148 0.000 2.133 546 D HA -0.177 4.463 4.640 0.000 0.000 0.195 546 D C 2.117 178.479 176.300 0.105 0.000 0.997 546 D CA 1.709 55.771 54.000 0.104 0.000 0.840 546 D CB -0.670 40.184 40.800 0.089 0.000 0.947 546 D HN 0.442 nan 8.370 nan 0.000 0.452 547 G N 0.807 109.693 108.800 0.145 0.000 2.404 547 G HA2 -0.182 3.778 3.960 0.000 0.000 0.215 547 G HA3 -0.182 3.778 3.960 0.000 0.000 0.215 547 G C 1.574 176.477 174.900 0.004 0.000 1.174 547 G CA 0.233 45.361 45.100 0.047 0.000 0.780 547 G HN 0.165 nan 8.290 nan 0.000 0.537 548 I N 1.560 122.204 120.570 0.123 0.000 2.286 548 I HA -0.103 4.068 4.170 0.000 0.000 0.248 548 I C 2.871 179.047 176.117 0.098 0.000 1.115 548 I CA 1.316 62.684 61.300 0.114 0.000 1.392 548 I CB -1.468 36.720 38.000 0.315 0.000 1.065 548 I HN 0.108 nan 8.210 nan 0.000 0.418 549 T N 1.075 115.697 114.554 0.114 0.000 2.674 549 T HA -0.187 4.163 4.350 0.000 0.000 0.265 549 T C 1.856 176.578 174.700 0.038 0.000 1.039 549 T CA 1.660 63.803 62.100 0.072 0.000 1.150 549 T CB -0.409 68.495 68.868 0.059 0.000 0.864 549 T HN 0.352 nan 8.240 nan 0.000 0.427 550 N N 1.198 119.915 118.700 0.028 0.000 2.149 550 N HA -0.170 4.570 4.740 0.000 0.000 0.188 550 N C 1.931 177.436 175.510 -0.008 0.000 1.019 550 N CA 1.442 54.497 53.050 0.007 0.000 0.857 550 N CB -0.147 38.341 38.487 0.002 0.000 0.997 550 N HN 0.414 nan 8.380 nan 0.000 0.426 551 K N 0.463 120.849 120.400 -0.024 0.000 2.025 551 K HA -0.051 4.270 4.320 0.000 0.000 0.207 551 K C 2.038 178.629 176.600 -0.015 0.000 1.049 551 K CA 1.009 57.272 56.287 -0.041 0.000 0.933 551 K CB -0.021 32.429 32.500 -0.084 0.000 0.714 551 K HN -0.041 nan 8.250 nan 0.000 0.438 552 V N 2.000 121.917 119.914 0.006 0.000 2.343 552 V HA -0.260 3.860 4.120 0.000 0.000 0.247 552 V C 1.783 177.884 176.094 0.011 0.000 1.051 552 V CA 2.121 64.430 62.300 0.015 0.000 1.036 552 V CB -0.704 31.138 31.823 0.032 0.000 0.654 552 V HN 0.458 nan 8.190 nan 0.000 0.451 553 N N -0.117 118.589 118.700 0.010 0.000 2.036 553 N HA -0.200 4.540 4.740 0.000 0.000 0.195 553 N C 2.030 177.543 175.510 0.005 0.000 1.037 553 N CA 1.692 54.746 53.050 0.007 0.000 0.855 553 N CB -0.233 38.259 38.487 0.008 0.000 1.033 553 N HN 0.354 nan 8.380 nan 0.000 0.423 554 S N 1.227 116.927 115.700 0.002 0.000 2.368 554 S HA -0.162 4.308 4.470 0.000 0.000 0.226 554 S C 1.991 176.597 174.600 0.009 0.000 1.044 554 S CA 1.082 59.283 58.200 0.003 0.000 1.062 554 S CB -0.449 62.748 63.200 -0.005 0.000 0.931 554 S HN 0.274 nan 8.310 nan 0.000 0.440 555 I N 0.684 121.259 120.570 0.009 0.000 2.423 555 I HA -0.191 3.979 4.170 0.000 0.000 0.254 555 I C 1.823 177.951 176.117 0.017 0.000 1.151 555 I CA 1.179 62.490 61.300 0.018 0.000 1.421 555 I CB -0.345 37.664 38.000 0.015 0.000 1.079 555 I HN 0.289 nan 8.210 nan 0.000 0.431 556 I N -0.462 120.113 120.570 0.008 0.000 2.729 556 I HA -0.088 4.082 4.170 0.000 0.000 0.256 556 I C 2.382 178.496 176.117 -0.005 0.000 1.115 556 I CA 0.396 61.695 61.300 -0.001 0.000 1.446 556 I CB -0.274 37.725 38.000 -0.003 0.000 1.176 556 I HN 0.066 nan 8.210 nan 0.000 0.446 557 E N 1.461 121.661 120.200 0.000 0.000 2.085 557 E HA -0.198 4.152 4.350 0.000 0.000 0.194 557 E C 1.689 178.292 176.600 0.004 0.000 0.994 557 E CA 1.000 57.400 56.400 0.000 0.000 0.801 557 E CB -0.313 29.389 29.700 0.003 0.000 0.743 557 E HN 0.301 nan 8.360 nan 0.000 0.453 558 K N 0.541 120.949 120.400 0.013 0.000 2.574 558 K HA -0.007 4.313 4.320 0.000 0.000 0.193 558 K C 0.942 177.562 176.600 0.033 0.000 1.035 558 K CA 0.075 56.378 56.287 0.026 0.000 0.982 558 K CB -0.446 32.076 32.500 0.036 0.000 0.795 558 K HN 0.115 nan 8.250 nan 0.000 0.491 559 M N 2.095 121.701 119.600 0.010 0.000 2.319 559 M HA 0.067 4.548 4.480 0.000 0.000 0.343 559 M C -0.358 175.914 176.300 -0.047 0.000 1.364 559 M CA -0.164 55.123 55.300 -0.021 0.000 1.292 559 M CB -0.107 32.452 32.600 -0.068 0.000 1.432 559 M HN 0.031 nan 8.290 nan 0.000 0.448 560 N N 2.999 121.684 118.700 -0.026 0.000 2.499 560 N HA 0.476 5.216 4.740 0.000 0.000 0.281 560 N C -1.318 174.148 175.510 -0.074 0.000 1.098 560 N CA -0.106 52.925 53.050 -0.032 0.000 0.979 560 N CB 0.784 39.271 38.487 0.001 0.000 1.121 560 N HN 0.699 nan 8.380 nan 0.000 0.466 561 T N 0.176 114.687 114.554 -0.073 0.000 3.071 561 T HA 0.212 4.562 4.350 0.000 0.000 0.311 561 T C -0.743 173.925 174.700 -0.053 0.000 1.042 561 T CA -1.053 60.988 62.100 -0.099 0.000 1.028 561 T CB 1.799 70.582 68.868 -0.142 0.000 1.068 561 T HN 0.514 nan 8.240 nan 0.000 0.451 562 Q N 2.328 122.103 119.800 -0.042 0.000 2.195 562 Q HA 0.488 4.828 4.340 0.000 0.000 0.250 562 Q C -0.684 175.331 176.000 0.027 0.000 0.988 562 Q CA -1.041 54.772 55.803 0.016 0.000 0.911 562 Q CB 1.163 29.919 28.738 0.031 0.000 1.258 562 Q HN 0.725 nan 8.270 nan 0.000 0.475 563 F N 1.556 121.484 119.950 -0.036 0.000 2.557 563 F HA 0.156 4.683 4.527 0.000 0.000 0.384 563 F C -0.634 175.148 175.800 -0.031 0.000 1.057 563 F CA 0.789 58.770 58.000 -0.033 0.000 1.169 563 F CB 0.400 39.386 39.000 -0.025 0.000 1.070 563 F HN 0.372 nan 8.300 nan 0.000 0.554 564 T N 4.926 119.259 114.554 -0.369 0.000 2.903 564 T HA 0.710 5.060 4.350 0.000 0.000 0.299 564 T C -0.992 173.535 174.700 -0.289 0.000 1.093 564 T CA -0.661 61.324 62.100 -0.191 0.000 1.002 564 T CB 1.709 70.501 68.868 -0.126 0.000 1.127 564 T HN 0.644 nan 8.240 nan 0.000 0.488 565 A N 2.175 124.929 122.820 -0.110 0.000 2.431 565 A HA 0.600 4.920 4.320 0.000 0.000 0.318 565 A C 1.119 178.677 177.584 -0.043 0.000 1.330 565 A CA -0.583 51.404 52.037 -0.084 0.000 0.804 565 A CB 0.037 19.036 19.000 -0.001 0.000 1.135 565 A HN 0.696 nan 8.150 nan 0.000 0.483 566 V N 2.839 122.722 119.914 -0.052 0.000 2.287 566 V HA -0.140 3.981 4.120 0.000 0.000 0.248 566 V C 2.045 178.146 176.094 0.012 0.000 1.053 566 V CA 1.958 64.252 62.300 -0.010 0.000 1.027 566 V CB -1.311 30.505 31.823 -0.011 0.000 0.646 566 V HN 0.892 nan 8.190 nan 0.000 0.447 567 G N -0.676 108.121 108.800 -0.006 0.000 2.647 567 G HA2 0.188 4.149 3.960 0.000 0.000 0.234 567 G HA3 0.188 4.149 3.960 0.000 0.000 0.234 567 G C 0.641 175.521 174.900 -0.034 0.000 1.252 567 G CA 0.017 45.113 45.100 -0.007 0.000 0.846 567 G HN 0.232 nan 8.290 nan 0.000 0.589 568 K N -0.427 119.932 120.400 -0.068 0.000 2.585 568 K HA 0.125 4.445 4.320 0.000 0.000 0.198 568 K C 0.253 176.597 176.600 -0.426 0.000 1.403 568 K CA 0.270 56.417 56.287 -0.233 0.000 1.021 568 K CB 0.387 32.759 32.500 -0.212 0.000 1.558 568 K HN 0.770 nan 8.250 nan 0.000 0.524 569 E N 0.001 119.999 120.200 -0.337 0.000 7.230 569 E HA -0.160 4.190 4.350 0.000 0.000 0.212 569 E C -1.423 174.874 176.600 -0.506 0.000 0.998 569 E CA 0.286 56.514 56.400 -0.287 0.000 1.594 569 E CB -1.026 28.554 29.700 -0.200 0.000 0.917 569 E HN 0.083 nan 8.360 nan 0.000 0.275 570 F N 2.021 121.978 119.950 0.011 0.000 2.565 570 F HA 0.355 4.882 4.527 0.000 0.000 0.313 570 F C 0.737 176.542 175.800 0.008 0.000 1.091 570 F CA -1.016 56.991 58.000 0.010 0.000 0.915 570 F CB 1.441 40.447 39.000 0.010 0.000 1.208 570 F HN 0.332 nan 8.300 nan 0.000 0.453 571 N N 0.347 119.165 118.700 0.196 0.000 2.463 571 N HA 0.118 4.858 4.740 0.000 0.000 0.270 571 N C 0.444 176.011 175.510 0.095 0.000 1.205 571 N CA -0.588 52.528 53.050 0.110 0.000 0.974 571 N CB 0.150 38.680 38.487 0.072 0.000 1.197 571 N HN 0.727 nan 8.380 nan 0.000 0.504 572 N N -0.166 118.571 118.700 0.061 0.000 2.580 572 N HA -0.197 4.543 4.740 0.000 0.000 0.193 572 N C 0.391 175.920 175.510 0.032 0.000 1.075 572 N CA 0.677 53.752 53.050 0.042 0.000 0.921 572 N CB -0.193 38.312 38.487 0.030 0.000 0.950 572 N HN 0.475 nan 8.380 nan 0.000 0.449 573 L N -0.145 121.100 121.223 0.038 0.000 2.910 573 L HA 0.241 4.581 4.340 0.000 0.000 0.252 573 L C 0.231 177.114 176.870 0.021 0.000 1.195 573 L CA 0.106 54.961 54.840 0.024 0.000 1.003 573 L CB 0.316 42.389 42.059 0.024 0.000 1.328 573 L HN 0.190 nan 8.230 nan 0.000 0.540 574 E N -0.612 119.605 120.200 0.029 0.000 3.105 574 E HA 0.054 4.404 4.350 0.000 0.000 0.198 574 E C 1.010 177.553 176.600 -0.096 0.000 0.976 574 E CA -0.211 56.185 56.400 -0.008 0.000 1.219 574 E CB 0.789 30.550 29.700 0.101 0.000 1.081 574 E HN 0.070 nan 8.360 nan 0.000 0.464 575 R N 1.500 121.963 120.500 -0.061 0.000 2.105 575 R HA -0.082 4.258 4.340 0.000 0.000 0.239 575 R C 1.784 178.005 176.300 -0.131 0.000 1.135 575 R CA 1.736 57.791 56.100 -0.075 0.000 0.967 575 R CB -0.017 30.260 30.300 -0.038 0.000 0.861 575 R HN 0.109 nan 8.270 nan 0.000 0.442 576 R N 0.153 120.577 120.500 -0.127 0.000 2.070 576 R HA -0.059 4.282 4.340 0.000 0.000 0.233 576 R C 2.356 178.530 176.300 -0.211 0.000 1.137 576 R CA 2.027 58.047 56.100 -0.133 0.000 0.945 576 R CB -0.682 29.561 30.300 -0.095 0.000 0.845 576 R HN 0.452 nan 8.270 nan 0.000 0.430 577 I N -1.441 118.942 120.570 -0.311 0.000 2.676 577 I HA -0.070 4.101 4.170 0.000 0.000 0.259 577 I C 2.128 177.782 176.117 -0.771 0.000 1.194 577 I CA 1.332 62.358 61.300 -0.456 0.000 1.473 577 I CB -0.371 37.364 38.000 -0.443 0.000 1.096 577 I HN 0.168 nan 8.210 nan 0.000 0.443 578 E N 1.956 121.655 120.200 -0.834 0.000 2.106 578 E HA -0.216 4.134 4.350 0.000 0.000 0.192 578 E C 1.736 178.198 176.600 -0.230 0.000 0.984 578 E CA 1.159 57.175 56.400 -0.641 0.000 0.806 578 E CB 0.036 29.602 29.700 -0.223 0.000 0.750 578 E HN 0.525 nan 8.360 nan 0.000 0.458 579 N N 0.780 119.370 118.700 -0.184 0.000 2.396 579 N HA -0.104 4.636 4.740 0.000 0.000 0.180 579 N C 1.820 177.275 175.510 -0.092 0.000 1.028 579 N CA 0.370 53.361 53.050 -0.098 0.000 0.893 579 N CB -0.056 38.383 38.487 -0.081 0.000 0.967 579 N HN 0.283 nan 8.380 nan 0.000 0.440 580 L N 0.813 121.957 121.223 -0.132 0.000 2.072 580 L HA -0.120 4.220 4.340 0.000 0.000 0.205 580 L C 1.977 178.816 176.870 -0.052 0.000 1.079 580 L CA 1.226 56.010 54.840 -0.093 0.000 0.752 580 L CB -0.288 41.708 42.059 -0.105 0.000 0.906 580 L HN 0.080 nan 8.230 nan 0.000 0.436 581 N N 0.588 119.258 118.700 -0.049 0.000 2.104 581 N HA -0.299 4.441 4.740 0.000 0.000 0.190 581 N C 1.817 177.366 175.510 0.065 0.000 1.024 581 N CA 1.881 54.974 53.050 0.072 0.000 0.853 581 N CB -0.060 38.564 38.487 0.228 0.000 1.008 581 N HN 0.175 nan 8.380 nan 0.000 0.424 582 K N 0.917 121.336 120.400 0.032 0.000 2.009 582 K HA -0.164 4.157 4.320 0.000 0.000 0.210 582 K C 1.997 178.600 176.600 0.005 0.000 1.049 582 K CA 1.398 57.703 56.287 0.028 0.000 0.929 582 K CB -0.238 32.267 32.500 0.009 0.000 0.714 582 K HN 0.087 nan 8.250 nan 0.000 0.440 583 K N 0.231 120.615 120.400 -0.026 0.000 2.074 583 K HA -0.167 4.154 4.320 0.000 0.000 0.209 583 K C 1.828 178.376 176.600 -0.087 0.000 1.048 583 K CA 1.761 58.014 56.287 -0.056 0.000 0.926 583 K CB -0.075 32.384 32.500 -0.069 0.000 0.713 583 K HN 0.076 nan 8.250 nan 0.000 0.444 584 V N 1.721 121.597 119.914 -0.064 0.000 2.270 584 V HA -0.234 3.886 4.120 0.000 0.000 0.245 584 V C 1.849 177.934 176.094 -0.016 0.000 1.043 584 V CA 2.109 64.347 62.300 -0.103 0.000 1.014 584 V CB -0.479 31.368 31.823 0.039 0.000 0.645 584 V HN 0.364 nan 8.190 nan 0.000 0.447 585 D N 0.086 120.540 120.400 0.090 0.000 2.084 585 D HA -0.163 4.478 4.640 0.000 0.000 0.194 585 D C 1.964 178.330 176.300 0.110 0.000 0.990 585 D CA 1.491 55.580 54.000 0.147 0.000 0.826 585 D CB -0.411 40.458 40.800 0.116 0.000 0.971 585 D HN 0.383 nan 8.370 nan 0.000 0.453 586 D N -0.102 120.325 120.400 0.045 0.000 2.144 586 D HA -0.079 4.561 4.640 0.000 0.000 0.199 586 D C 2.102 178.405 176.300 0.006 0.000 0.984 586 D CA 1.220 55.239 54.000 0.031 0.000 0.834 586 D CB -0.581 40.221 40.800 0.003 0.000 0.955 586 D HN 0.261 nan 8.370 nan 0.000 0.465 587 G N 0.077 108.831 108.800 -0.077 0.000 2.480 587 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 587 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 587 G C 1.602 176.427 174.900 -0.124 0.000 1.200 587 G CA 0.326 45.318 45.100 -0.181 0.000 0.782 587 G HN 0.259 nan 8.290 nan 0.000 0.554 588 F N 0.578 120.579 119.950 0.085 0.000 2.134 588 F HA 0.076 4.604 4.527 0.000 0.000 0.299 588 F C 2.448 178.402 175.800 0.257 0.000 1.097 588 F CA 0.391 58.490 58.000 0.166 0.000 1.264 588 F CB -0.093 39.061 39.000 0.257 0.000 1.001 588 F HN -0.004 nan 8.300 nan 0.000 0.479 589 L N -0.467 120.979 121.223 0.371 0.000 2.622 589 L HA -0.115 4.226 4.340 0.000 0.000 0.233 589 L C 0.874 177.867 176.870 0.205 0.000 1.156 589 L CA 0.536 55.551 54.840 0.291 0.000 0.866 589 L CB -0.487 41.687 42.059 0.193 0.000 0.980 589 L HN 0.094 nan 8.230 nan 0.000 0.448 590 D N -1.048 119.439 120.400 0.145 0.000 2.394 590 D HA -0.021 4.619 4.640 0.000 0.000 0.226 590 D C 2.231 178.580 176.300 0.081 0.000 0.990 590 D CA 0.430 54.480 54.000 0.083 0.000 0.902 590 D CB 0.485 41.291 40.800 0.009 0.000 1.038 590 D HN -0.096 nan 8.370 nan 0.000 0.499 591 V N -0.169 119.771 119.914 0.044 0.000 2.307 591 V HA -0.183 3.937 4.120 0.000 0.000 0.245 591 V C 1.684 177.735 176.094 -0.070 0.000 1.045 591 V CA 1.353 63.615 62.300 -0.064 0.000 1.024 591 V CB -0.468 31.248 31.823 -0.178 0.000 0.651 591 V HN 0.329 nan 8.190 nan 0.000 0.449 592 W N 0.005 121.387 121.300 0.137 0.000 2.519 592 W HA -0.087 4.573 4.660 0.000 0.000 0.266 592 W C 2.504 179.075 176.519 0.087 0.000 1.253 592 W CA 1.210 58.615 57.345 0.100 0.000 1.274 592 W CB -0.557 28.950 29.460 0.079 0.000 1.114 592 W HN 0.120 nan 8.180 nan 0.000 0.596 593 T N -1.015 113.707 114.554 0.280 0.000 2.851 593 T HA -0.223 4.127 4.350 0.000 0.000 0.262 593 T C 1.338 176.148 174.700 0.184 0.000 1.043 593 T CA 1.158 63.380 62.100 0.203 0.000 1.140 593 T CB -0.561 68.407 68.868 0.167 0.000 0.872 593 T HN 0.118 nan 8.240 nan 0.000 0.446 594 Y N 2.397 122.724 120.300 0.046 0.000 2.220 594 Y HA -0.075 4.475 4.550 0.000 0.000 0.291 594 Y C 2.165 178.072 175.900 0.011 0.000 1.129 594 Y CA 1.060 59.169 58.100 0.015 0.000 1.161 594 Y CB -0.366 38.088 38.460 -0.011 0.000 0.997 594 Y HN 0.092 nan 8.280 nan 0.000 0.522 595 N N 0.283 119.034 118.700 0.086 0.000 2.058 595 N HA -0.161 4.579 4.740 0.000 0.000 0.191 595 N C 2.025 177.541 175.510 0.009 0.000 1.037 595 N CA 1.807 54.853 53.050 -0.006 0.000 0.848 595 N CB -0.926 37.537 38.487 -0.040 0.000 1.021 595 N HN 0.455 nan 8.380 nan 0.000 0.422 596 A N 0.748 123.632 122.820 0.106 0.000 1.883 596 A HA -0.191 4.129 4.320 0.000 0.000 0.217 596 A C 2.197 179.795 177.584 0.023 0.000 1.186 596 A CA 1.865 53.963 52.037 0.101 0.000 0.624 596 A CB -0.804 18.285 19.000 0.149 0.000 0.822 596 A HN 0.313 nan 8.150 nan 0.000 0.444 597 E N 0.019 120.220 120.200 0.000 0.000 2.070 597 E HA -0.169 4.181 4.350 0.000 0.000 0.197 597 E C 1.876 178.419 176.600 -0.096 0.000 1.004 597 E CA 1.590 57.966 56.400 -0.040 0.000 0.805 597 E CB -0.314 29.360 29.700 -0.043 0.000 0.744 597 E HN 0.604 nan 8.360 nan 0.000 0.451 598 L N -0.214 120.899 121.223 -0.184 0.000 2.179 598 L HA -0.066 4.274 4.340 0.000 0.000 0.208 598 L C 2.348 179.153 176.870 -0.109 0.000 1.096 598 L CA 0.311 55.032 54.840 -0.198 0.000 0.779 598 L CB -0.390 41.459 42.059 -0.350 0.000 0.922 598 L HN 0.257 nan 8.230 nan 0.000 0.443 599 L N -0.272 120.908 121.223 -0.072 0.000 2.042 599 L HA -0.164 4.176 4.340 0.000 0.000 0.210 599 L C 2.301 179.156 176.870 -0.025 0.000 1.076 599 L CA 1.729 56.549 54.840 -0.033 0.000 0.749 599 L CB -0.442 41.620 42.059 0.006 0.000 0.893 599 L HN -0.095 nan 8.230 nan 0.000 0.432 600 V N -0.495 119.407 119.914 -0.020 0.000 2.229 600 V HA -0.290 3.830 4.120 0.000 0.000 0.243 600 V C 2.597 178.678 176.094 -0.022 0.000 1.042 600 V CA 1.917 64.209 62.300 -0.013 0.000 1.000 600 V CB -0.527 31.292 31.823 -0.005 0.000 0.637 600 V HN 0.427 nan 8.190 nan 0.000 0.446 601 L N -0.615 120.588 121.223 -0.034 0.000 2.034 601 L HA -0.295 4.045 4.340 0.000 0.000 0.217 601 L C 2.440 179.290 176.870 -0.033 0.000 1.077 601 L CA 1.912 56.730 54.840 -0.036 0.000 0.769 601 L CB -0.598 41.429 42.059 -0.053 0.000 0.890 601 L HN 0.343 nan 8.230 nan 0.000 0.435 602 L N -1.094 120.104 121.223 -0.042 0.000 2.027 602 L HA -0.168 4.173 4.340 0.000 0.000 0.206 602 L C 2.607 179.461 176.870 -0.026 0.000 1.074 602 L CA 0.924 55.743 54.840 -0.036 0.000 0.745 602 L CB -0.519 41.514 42.059 -0.043 0.000 0.898 602 L HN 0.223 nan 8.230 nan 0.000 0.433 603 E N 0.031 120.215 120.200 -0.026 0.000 2.268 603 E HA -0.128 4.222 4.350 0.000 0.000 0.195 603 E C 1.848 178.436 176.600 -0.020 0.000 0.995 603 E CA 0.581 56.965 56.400 -0.027 0.000 0.836 603 E CB -0.260 29.424 29.700 -0.026 0.000 0.763 603 E HN 0.424 nan 8.360 nan 0.000 0.491 604 N N 0.865 119.558 118.700 -0.012 0.000 2.171 604 N HA -0.141 4.599 4.740 0.000 0.000 0.184 604 N C 1.767 177.280 175.510 0.005 0.000 1.021 604 N CA 0.850 53.900 53.050 -0.000 0.000 0.854 604 N CB -0.199 38.288 38.487 0.001 0.000 0.994 604 N HN 0.125 nan 8.380 nan 0.000 0.426 605 E N 1.195 121.395 120.200 -0.001 0.000 2.085 605 E HA -0.070 4.280 4.350 0.000 0.000 0.194 605 E C 1.758 178.370 176.600 0.020 0.000 0.994 605 E CA 1.133 57.537 56.400 0.006 0.000 0.801 605 E CB 0.096 29.793 29.700 -0.005 0.000 0.743 605 E HN 0.137 nan 8.360 nan 0.000 0.453 606 R N -0.576 119.929 120.500 0.009 0.000 2.115 606 R HA -0.016 4.324 4.340 0.000 0.000 0.230 606 R C 2.282 178.592 176.300 0.017 0.000 1.111 606 R CA 1.552 57.660 56.100 0.014 0.000 0.976 606 R CB -0.755 29.532 30.300 -0.022 0.000 0.870 606 R HN 0.238 nan 8.270 nan 0.000 0.445 607 T N 1.833 116.381 114.554 -0.010 0.000 2.896 607 T HA 0.056 4.406 4.350 0.000 0.000 0.263 607 T C 2.018 176.717 174.700 -0.002 0.000 1.050 607 T CA 0.627 62.704 62.100 -0.039 0.000 1.140 607 T CB -0.002 68.842 68.868 -0.040 0.000 0.877 607 T HN 0.096 nan 8.240 nan 0.000 0.457 608 L N 0.909 122.172 121.223 0.066 0.000 2.027 608 L HA -0.094 4.246 4.340 0.000 0.000 0.206 608 L C 2.491 179.419 176.870 0.097 0.000 1.074 608 L CA 1.196 56.100 54.840 0.107 0.000 0.745 608 L CB -0.652 41.443 42.059 0.060 0.000 0.898 608 L HN 0.173 nan 8.230 nan 0.000 0.433 609 D N 0.088 120.557 120.400 0.115 0.000 2.104 609 D HA -0.241 4.400 4.640 0.000 0.000 0.194 609 D C 1.897 178.297 176.300 0.167 0.000 0.994 609 D CA 1.274 55.402 54.000 0.212 0.000 0.830 609 D CB -0.345 40.612 40.800 0.260 0.000 0.959 609 D HN 0.164 nan 8.370 nan 0.000 0.452 610 F N 2.064 121.965 119.950 -0.081 0.000 2.063 610 F HA -0.295 4.233 4.527 0.000 0.000 0.298 610 F C 2.447 178.075 175.800 -0.287 0.000 1.109 610 F CA 1.762 59.629 58.000 -0.222 0.000 1.212 610 F CB -0.532 38.299 39.000 -0.281 0.000 0.973 610 F HN 0.077 nan 8.300 nan 0.000 0.480 611 H N -0.507 118.405 119.070 -0.264 0.000 2.319 611 H HA -0.170 4.387 4.556 0.000 0.000 0.299 611 H C 2.063 177.117 175.328 -0.457 0.000 1.092 611 H CA 1.826 57.638 56.048 -0.394 0.000 1.302 611 H CB -0.980 28.658 29.762 -0.208 0.000 1.373 611 H HN 0.350 nan 8.280 nan 0.000 0.497 612 D N 0.172 120.487 120.400 -0.141 0.000 2.116 612 D HA -0.154 4.486 4.640 0.000 0.000 0.193 612 D C 2.460 178.550 176.300 -0.350 0.000 0.998 612 D CA 1.702 55.603 54.000 -0.164 0.000 0.836 612 D CB -0.199 40.622 40.800 0.036 0.000 0.951 612 D HN 0.185 nan 8.370 nan 0.000 0.449 613 S N -0.675 114.650 115.700 -0.624 0.000 2.383 613 S HA -0.165 4.305 4.470 0.000 0.000 0.229 613 S C 1.829 175.981 174.600 -0.746 0.000 1.030 613 S CA 1.327 58.827 58.200 -1.167 0.000 1.002 613 S CB -0.404 61.855 63.200 -1.567 0.000 0.829 613 S HN 0.260 nan 8.310 nan 0.000 0.467 614 N N 0.914 119.133 118.700 -0.802 0.000 2.188 614 N HA -0.034 4.707 4.740 0.000 0.000 0.184 614 N C 1.751 176.817 175.510 -0.740 0.000 1.018 614 N CA 1.262 53.789 53.050 -0.871 0.000 0.858 614 N CB -0.656 36.990 38.487 -1.401 0.000 0.989 614 N HN 0.302 nan 8.380 nan 0.000 0.426 615 V N 1.171 120.683 119.914 -0.671 0.000 2.323 615 V HA -0.143 3.978 4.120 0.000 0.000 0.244 615 V C 2.518 178.492 176.094 -0.201 0.000 1.041 615 V CA 1.347 63.400 62.300 -0.412 0.000 1.025 615 V CB -0.377 31.231 31.823 -0.359 0.000 0.656 615 V HN 0.239 nan 8.190 nan 0.000 0.451 616 R N 0.444 120.828 120.500 -0.193 0.000 2.120 616 R HA -0.159 4.182 4.340 0.000 0.000 0.234 616 R C 2.024 178.372 176.300 0.079 0.000 1.123 616 R CA 1.789 57.904 56.100 0.025 0.000 0.975 616 R CB -0.218 30.113 30.300 0.053 0.000 0.866 616 R HN 0.513 nan 8.270 nan 0.000 0.446 617 N N 0.333 118.985 118.700 -0.080 0.000 2.331 617 N HA -0.127 4.613 4.740 0.000 0.000 0.180 617 N C 1.442 176.954 175.510 0.003 0.000 1.019 617 N CA 0.647 53.671 53.050 -0.044 0.000 0.881 617 N CB -0.100 38.310 38.487 -0.128 0.000 0.972 617 N HN 0.185 nan 8.380 nan 0.000 0.435 618 L N -0.014 121.200 121.223 -0.015 0.000 2.049 618 L HA -0.044 4.296 4.340 0.000 0.000 0.203 618 L C 2.138 179.094 176.870 0.143 0.000 1.074 618 L CA 1.394 56.254 54.840 0.034 0.000 0.749 618 L CB -1.077 40.959 42.059 -0.038 0.000 0.907 618 L HN 0.105 nan 8.230 nan 0.000 0.439 619 Y N 0.358 120.722 120.300 0.107 0.000 2.207 619 Y HA -0.298 4.252 4.550 0.000 0.000 0.287 619 Y C 2.480 178.524 175.900 0.241 0.000 1.156 619 Y CA 2.226 60.480 58.100 0.257 0.000 1.182 619 Y CB -0.037 38.622 38.460 0.332 0.000 0.979 619 Y HN 0.359 nan 8.280 nan 0.000 0.521 620 E N 0.204 120.536 120.200 0.219 0.000 2.152 620 E HA -0.142 4.208 4.350 0.000 0.000 0.192 620 E C 2.168 178.763 176.600 -0.008 0.000 0.983 620 E CA 0.777 57.237 56.400 0.100 0.000 0.818 620 E CB -0.175 29.615 29.700 0.150 0.000 0.758 620 E HN 0.177 nan 8.360 nan 0.000 0.467 621 K N 0.287 120.693 120.400 0.011 0.000 2.097 621 K HA -0.101 4.219 4.320 0.000 0.000 0.206 621 K C 1.818 178.376 176.600 -0.071 0.000 1.049 621 K CA 1.036 57.320 56.287 -0.005 0.000 0.933 621 K CB -0.213 32.309 32.500 0.036 0.000 0.717 621 K HN 0.106 nan 8.250 nan 0.000 0.442 622 V N 1.508 121.339 119.914 -0.138 0.000 2.302 622 V HA -0.153 3.967 4.120 0.000 0.000 0.243 622 V C 2.585 178.318 176.094 -0.602 0.000 1.036 622 V CA 1.631 63.729 62.300 -0.337 0.000 1.020 622 V CB -0.423 31.195 31.823 -0.341 0.000 0.657 622 V HN 0.384 nan 8.190 nan 0.000 0.453 623 K N -0.042 119.960 120.400 -0.664 0.000 2.173 623 K HA -0.241 4.080 4.320 0.000 0.000 0.207 623 K C 2.312 178.738 176.600 -0.290 0.000 1.046 623 K CA 1.993 57.946 56.287 -0.556 0.000 0.929 623 K CB -0.203 32.203 32.500 -0.158 0.000 0.720 623 K HN 0.424 nan 8.250 nan 0.000 0.453 624 S N 0.869 116.459 115.700 -0.184 0.000 2.348 624 S HA -0.176 4.294 4.470 0.000 0.000 0.221 624 S C 1.886 176.448 174.600 -0.064 0.000 1.033 624 S CA 1.448 59.597 58.200 -0.084 0.000 1.010 624 S CB -0.177 62.997 63.200 -0.044 0.000 0.891 624 S HN 0.421 nan 8.310 nan 0.000 0.442 625 Q N 0.508 120.266 119.800 -0.070 0.000 2.050 625 Q HA -0.046 4.294 4.340 0.000 0.000 0.202 625 Q C 2.265 178.372 176.000 0.178 0.000 0.980 625 Q CA 1.277 57.122 55.803 0.071 0.000 0.840 625 Q CB -0.390 28.413 28.738 0.108 0.000 0.898 625 Q HN 0.474 nan 8.270 nan 0.000 0.424 626 L N 0.076 121.232 121.223 -0.112 0.000 2.131 626 L HA -0.141 4.200 4.340 0.000 0.000 0.210 626 L C 1.296 178.185 176.870 0.032 0.000 1.092 626 L CA 0.720 55.495 54.840 -0.109 0.000 0.759 626 L CB -0.661 41.044 42.059 -0.589 0.000 0.903 626 L HN 0.274 nan 8.230 nan 0.000 0.435 627 R N -0.155 120.330 120.500 -0.025 0.000 3.753 627 R HA -0.380 3.961 4.340 0.000 0.000 0.472 627 R C 1.401 177.750 176.300 0.082 0.000 0.242 627 R CA 2.283 58.402 56.100 0.031 0.000 1.482 627 R CB -1.304 29.026 30.300 0.051 0.000 0.920 627 R HN 0.347 nan 8.270 nan 0.000 0.594 628 N N 0.717 119.490 118.700 0.122 0.000 2.409 628 N HA -0.033 4.707 4.740 0.000 0.000 0.179 628 N C 0.434 176.143 175.510 0.332 0.000 1.032 628 N CA 0.487 53.653 53.050 0.193 0.000 0.898 628 N CB -0.092 38.478 38.487 0.139 0.000 0.971 628 N HN 0.287 nan 8.380 nan 0.000 0.441 629 N N 0.617 119.483 118.700 0.277 0.000 2.485 629 N HA 0.129 4.869 4.740 0.000 0.000 0.199 629 N C -0.704 174.972 175.510 0.276 0.000 1.236 629 N CA 0.150 53.437 53.050 0.395 0.000 0.852 629 N CB 0.535 39.256 38.487 0.391 0.000 1.018 629 N HN 0.159 nan 8.380 nan 0.000 0.457 630 A N -0.559 122.263 122.820 0.004 0.000 2.597 630 A HA 0.514 4.835 4.320 0.000 0.000 0.292 630 A C -1.211 176.109 177.584 -0.439 0.000 1.057 630 A CA -0.904 50.898 52.037 -0.393 0.000 0.674 630 A CB 1.484 20.233 19.000 -0.419 0.000 1.278 630 A HN 0.051 nan 8.150 nan 0.000 0.416 631 K N 1.086 121.153 120.400 -0.556 0.000 2.221 631 K HA 0.478 4.798 4.320 0.000 0.000 0.258 631 K C -0.791 175.724 176.600 -0.142 0.000 0.944 631 K CA -0.305 55.809 56.287 -0.289 0.000 0.823 631 K CB 1.188 33.505 32.500 -0.305 0.000 1.113 631 K HN 0.747 nan 8.250 nan 0.000 0.431 632 E N 4.007 124.155 120.200 -0.086 0.000 2.259 632 E HA 0.154 4.504 4.350 0.000 0.000 0.281 632 E C -0.564 175.934 176.600 -0.171 0.000 1.037 632 E CA -0.190 56.086 56.400 -0.207 0.000 0.854 632 E CB 0.955 30.569 29.700 -0.144 0.000 1.051 632 E HN 0.433 nan 8.360 nan 0.000 0.409 633 I N 2.317 122.764 120.570 -0.205 0.000 2.328 633 I HA 0.164 4.334 4.170 0.000 0.000 0.287 633 I C 1.127 177.166 176.117 -0.130 0.000 1.012 633 I CA -0.576 60.651 61.300 -0.121 0.000 1.195 633 I CB 1.375 39.326 38.000 -0.082 0.000 1.350 633 I HN 0.621 nan 8.210 nan 0.000 0.464 634 G N 5.494 114.225 108.800 -0.115 0.000 2.615 634 G HA2 -0.147 3.813 3.960 0.000 0.000 0.273 634 G HA3 -0.147 3.813 3.960 0.000 0.000 0.273 634 G C 0.527 175.393 174.900 -0.056 0.000 0.657 634 G CA 0.127 45.149 45.100 -0.131 0.000 2.071 634 G HN 1.023 nan 8.290 nan 0.000 0.562 635 N N -0.455 118.227 118.700 -0.029 0.000 2.036 635 N HA 0.200 4.941 4.740 0.000 0.000 0.224 635 N C 1.098 176.668 175.510 0.100 0.000 1.381 635 N CA -0.159 52.924 53.050 0.055 0.000 0.746 635 N CB 0.381 38.893 38.487 0.042 0.000 1.213 635 N HN 0.531 nan 8.380 nan 0.000 0.524 636 G N 0.622 109.471 108.800 0.082 0.000 2.132 636 G HA2 -0.239 3.722 3.960 0.000 0.000 0.234 636 G HA3 -0.239 3.722 3.960 0.000 0.000 0.234 636 G C -0.135 174.937 174.900 0.285 0.000 0.989 636 G CA 0.180 45.408 45.100 0.215 0.000 0.676 636 G HN 0.441 nan 8.290 nan 0.000 0.522 637 C N -0.444 118.881 119.300 0.041 0.000 2.493 637 C HA 0.873 5.333 4.460 0.000 0.000 0.326 637 C C -0.123 174.656 174.990 -0.351 0.000 1.200 637 C CA -0.873 58.146 59.018 0.002 0.000 1.739 637 C CB 0.969 28.746 27.740 0.062 0.000 2.300 637 C HN 0.316 nan 8.230 nan 0.000 0.500 638 F N 1.116 121.051 119.950 -0.025 0.000 2.520 638 F HA 0.481 5.008 4.527 0.000 0.000 0.322 638 F C 0.143 175.776 175.800 -0.278 0.000 1.103 638 F CA -0.493 57.371 58.000 -0.227 0.000 0.926 638 F CB 1.304 40.053 39.000 -0.420 0.000 1.154 638 F HN 0.550 nan 8.300 nan 0.000 0.453 639 E N 3.489 123.603 120.200 -0.142 0.000 2.141 639 E HA 0.376 4.727 4.350 0.000 0.000 0.259 639 E C -1.264 175.201 176.600 -0.226 0.000 0.883 639 E CA -0.681 55.650 56.400 -0.116 0.000 0.744 639 E CB 0.599 30.245 29.700 -0.090 0.000 1.150 639 E HN 0.366 nan 8.360 nan 0.000 0.420 640 F N 2.859 122.699 119.950 -0.184 0.000 2.607 640 F HA -0.028 4.499 4.527 0.000 0.000 0.374 640 F C 0.939 176.654 175.800 -0.141 0.000 1.104 640 F CA 0.459 58.309 58.000 -0.250 0.000 1.296 640 F CB 0.255 38.941 39.000 -0.524 0.000 1.085 640 F HN 0.638 nan 8.300 nan 0.000 0.584 641 Y N 0.854 121.300 120.300 0.243 0.000 2.583 641 Y HA -0.080 4.470 4.550 0.000 0.000 0.293 641 Y C 1.332 177.386 175.900 0.257 0.000 1.157 641 Y CA 0.042 58.271 58.100 0.215 0.000 1.315 641 Y CB -0.183 38.401 38.460 0.207 0.000 1.021 641 Y HN 0.551 nan 8.280 nan 0.000 0.536 642 H N -2.338 116.926 119.070 0.322 0.000 3.024 642 H HA 0.462 5.018 4.556 0.000 0.000 0.305 642 H C -0.714 174.690 175.328 0.126 0.000 1.506 642 H CA -1.298 54.875 56.048 0.209 0.000 1.324 642 H CB 0.658 30.538 29.762 0.196 0.000 1.925 642 H HN -0.280 nan 8.280 nan 0.000 0.661 643 K N 0.727 121.176 120.400 0.081 0.000 2.201 643 K HA 0.303 4.623 4.320 0.000 0.000 0.278 643 K C -0.815 175.680 176.600 -0.176 0.000 1.027 643 K CA -0.416 55.828 56.287 -0.073 0.000 0.909 643 K CB 1.215 33.724 32.500 0.014 0.000 1.062 643 K HN 0.598 nan 8.250 nan 0.000 0.465 644 c N 4.722 123.069 118.600 -0.422 0.000 2.534 644 c HA 0.215 4.785 4.570 0.000 0.000 0.309 644 c C -0.128 173.754 174.090 -0.346 0.000 1.072 644 c CA -0.882 55.126 56.329 -0.535 0.000 1.441 644 c CB -1.094 40.547 42.510 -1.450 0.000 1.906 644 c HN 0.937 nan 8.230 nan 0.000 0.429 645 D N 2.817 123.109 120.400 -0.180 0.000 2.356 645 D HA 0.119 4.759 4.640 0.000 0.000 0.258 645 D C 0.860 177.075 176.300 -0.142 0.000 1.279 645 D CA -0.044 53.882 54.000 -0.124 0.000 1.016 645 D CB 0.660 41.419 40.800 -0.068 0.000 1.107 645 D HN 0.408 nan 8.370 nan 0.000 0.544 646 D N -0.882 119.452 120.400 -0.110 0.000 2.144 646 D HA -0.129 4.511 4.640 0.000 0.000 0.199 646 D C 1.809 178.027 176.300 -0.137 0.000 0.984 646 D CA 0.950 54.865 54.000 -0.143 0.000 0.834 646 D CB -0.102 40.635 40.800 -0.105 0.000 0.955 646 D HN 0.412 nan 8.370 nan 0.000 0.465 647 E N 0.362 120.509 120.200 -0.090 0.000 2.047 647 E HA -0.134 4.217 4.350 0.000 0.000 0.191 647 E C 2.368 178.930 176.600 -0.063 0.000 0.987 647 E CA 0.413 56.774 56.400 -0.065 0.000 0.799 647 E CB -0.917 28.762 29.700 -0.036 0.000 0.752 647 E HN 0.312 nan 8.360 nan 0.000 0.449 648 c N 1.052 119.613 118.600 -0.066 0.000 2.429 648 c HA -0.100 4.470 4.570 0.000 0.000 0.277 648 c C 2.597 176.626 174.090 -0.101 0.000 1.262 648 c CA 0.612 56.916 56.329 -0.040 0.000 1.733 648 c CB -0.775 41.700 42.510 -0.058 0.000 2.010 648 c HN 0.294 nan 8.230 nan 0.000 0.483 649 M N 0.809 120.292 119.600 -0.195 0.000 2.117 649 M HA -0.073 4.407 4.480 0.000 0.000 0.262 649 M C 2.033 178.204 176.300 -0.215 0.000 1.065 649 M CA 1.983 57.147 55.300 -0.228 0.000 1.114 649 M CB -1.662 30.740 32.600 -0.331 0.000 1.361 649 M HN 0.574 nan 8.290 nan 0.000 0.408 650 E N 0.948 121.035 120.200 -0.187 0.000 2.038 650 E HA -0.157 4.193 4.350 0.000 0.000 0.195 650 E C 1.964 178.500 176.600 -0.106 0.000 1.000 650 E CA 2.550 58.859 56.400 -0.152 0.000 0.803 650 E CB -0.399 29.236 29.700 -0.108 0.000 0.750 650 E HN 0.474 nan 8.360 nan 0.000 0.448 651 S N -0.046 115.624 115.700 -0.050 0.000 2.372 651 S HA -0.249 4.221 4.470 0.000 0.000 0.227 651 S C 2.241 176.847 174.600 0.011 0.000 1.044 651 S CA 1.933 60.139 58.200 0.009 0.000 1.050 651 S CB -1.149 62.097 63.200 0.077 0.000 0.901 651 S HN 0.264 nan 8.310 nan 0.000 0.447 652 V N 1.528 121.426 119.914 -0.026 0.000 2.427 652 V HA -0.100 4.020 4.120 0.000 0.000 0.248 652 V C 2.411 178.398 176.094 -0.179 0.000 1.051 652 V CA 2.196 64.444 62.300 -0.087 0.000 1.048 652 V CB -0.747 30.965 31.823 -0.185 0.000 0.666 652 V HN 0.571 nan 8.190 nan 0.000 0.456 653 K N 1.572 121.789 120.400 -0.305 0.000 2.002 653 K HA -0.147 4.173 4.320 0.000 0.000 0.209 653 K C 1.457 178.004 176.600 -0.089 0.000 1.048 653 K CA 1.851 57.880 56.287 -0.432 0.000 0.930 653 K CB -0.441 31.784 32.500 -0.459 0.000 0.714 653 K HN 0.754 nan 8.250 nan 0.000 0.438 654 N N 0.157 118.828 118.700 -0.049 0.000 2.416 654 N HA 0.035 4.775 4.740 0.000 0.000 0.215 654 N C 0.078 175.602 175.510 0.024 0.000 1.208 654 N CA 0.502 53.559 53.050 0.012 0.000 0.834 654 N CB 0.067 38.558 38.487 0.007 0.000 1.072 654 N HN 0.197 nan 8.380 nan 0.000 0.472 655 G N 0.216 109.030 108.800 0.023 0.000 2.372 655 G HA2 -0.252 3.708 3.960 0.000 0.000 0.290 655 G HA3 -0.252 3.708 3.960 0.000 0.000 0.290 655 G C 0.326 175.251 174.900 0.042 0.000 0.965 655 G CA 0.760 45.882 45.100 0.037 0.000 1.263 655 G HN 0.930 nan 8.290 nan 0.000 0.498 656 T N -2.859 111.729 114.554 0.057 0.000 3.769 656 T HA 0.284 4.634 4.350 0.000 0.000 0.317 656 T C 0.131 174.879 174.700 0.080 0.000 0.931 656 T CA -0.311 61.819 62.100 0.051 0.000 1.005 656 T CB -0.127 68.759 68.868 0.030 0.000 1.202 656 T HN 0.997 nan 8.240 nan 0.000 0.501 657 Y N 3.032 123.313 120.300 -0.032 0.000 2.544 657 Y HA 0.334 4.884 4.550 0.000 0.000 0.330 657 Y C 0.545 176.415 175.900 -0.051 0.000 1.136 657 Y CA -0.732 57.346 58.100 -0.036 0.000 1.417 657 Y CB 0.145 38.584 38.460 -0.036 0.000 1.229 657 Y HN 0.273 nan 8.280 nan 0.000 0.532 658 D N 4.018 124.082 120.400 -0.561 0.000 2.312 658 D HA -0.108 4.532 4.640 0.000 0.000 0.244 658 D C -0.361 175.494 176.300 -0.741 0.000 1.328 658 D CA 0.183 53.878 54.000 -0.509 0.000 0.965 658 D CB 0.124 40.764 40.800 -0.266 0.000 1.140 658 D HN 0.669 nan 8.370 nan 0.000 0.523 659 Y N -0.781 119.318 120.300 -0.335 0.000 2.771 659 Y HA 0.027 4.577 4.550 0.000 0.000 0.393 659 Y C -2.281 173.461 175.900 -0.264 0.000 1.281 659 Y CA -1.251 56.705 58.100 -0.240 0.000 1.664 659 Y CB -0.931 37.431 38.460 -0.164 0.000 1.142 659 Y HN 0.035 nan 8.280 nan 0.000 0.510 660 P HA 0.000 nan 4.420 nan 0.000 0.216 660 P CA 0.000 63.020 63.100 -0.134 0.000 0.800 660 P CB 0.000 31.678 31.700 -0.037 0.000 0.726