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 1ruz_1_K DATA FIRST_RESID 501 DATA SEQUENCE GLFGAIAGFI EGGWTGMIDG WYGYHHQNEQ GSGYAADQKS TQNAIDGITN DATA SEQUENCE KVNSVIEKMN TQFTAVGKEF NNLERRIENL NKKVDDGFLD IWTYNAELLV DATA SEQUENCE LLENERTLDF HDSNVRNLYE KVKSQLKNNA 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 0.000 174.880 174.900 -0.033 0.000 0.946 501 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 502 L N 1.631 122.837 121.223 -0.028 0.000 2.261 502 L HA 0.236 4.576 4.340 -0.000 0.000 0.216 502 L C 1.601 178.237 176.870 -0.389 0.000 1.114 502 L CA 1.805 56.536 54.840 -0.181 0.000 0.777 502 L CB -0.333 41.621 42.059 -0.175 0.000 0.910 502 L HN 0.567 nan 8.230 nan 0.000 0.440 503 F N -1.235 118.685 119.950 -0.049 0.000 2.661 503 F HA 0.370 4.897 4.527 -0.000 0.000 0.306 503 F C 1.826 177.593 175.800 -0.056 0.000 1.094 503 F CA 0.314 58.287 58.000 -0.045 0.000 1.254 503 F CB -0.042 38.921 39.000 -0.062 0.000 1.040 503 F HN 0.063 nan 8.300 nan 0.000 0.562 504 G N 0.546 109.360 108.800 0.022 0.000 2.205 504 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.269 504 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.269 504 G C 1.258 176.027 174.900 -0.219 0.000 0.977 504 G CA 0.699 45.790 45.100 -0.016 0.000 0.652 504 G HN 0.562 nan 8.290 nan 0.000 0.539 505 A N 0.132 122.740 122.820 -0.354 0.000 1.903 505 A HA 0.616 4.936 4.320 -0.000 0.000 0.217 505 A C 1.314 178.543 177.584 -0.591 0.000 1.387 505 A CA 0.797 52.330 52.037 -0.840 0.000 0.604 505 A CB -0.210 18.415 19.000 -0.625 0.000 1.043 505 A HN 0.767 nan 8.150 nan 0.000 0.481 506 I N 0.129 120.485 120.570 -0.358 0.000 2.752 506 I HA 0.142 4.312 4.170 -0.000 0.000 0.289 506 I C 1.335 177.330 176.117 -0.204 0.000 1.197 506 I CA 0.769 61.910 61.300 -0.265 0.000 1.432 506 I CB 0.351 38.239 38.000 -0.185 0.000 1.359 506 I HN 0.710 nan 8.210 nan 0.000 0.571 507 A N 4.252 126.962 122.820 -0.184 0.000 2.798 507 A HA -0.174 4.146 4.320 -0.000 0.000 0.282 507 A C 0.858 178.369 177.584 -0.120 0.000 1.464 507 A CA 1.163 53.125 52.037 -0.126 0.000 0.844 507 A CB -2.089 16.855 19.000 -0.094 0.000 1.006 507 A HN 1.083 nan 8.150 nan 0.000 0.577 508 G N -1.339 107.355 108.800 -0.178 0.000 3.259 508 G HA2 0.503 4.463 3.960 -0.000 0.000 0.193 508 G HA3 0.503 4.463 3.960 -0.000 0.000 0.193 508 G C 0.604 175.442 174.900 -0.102 0.000 1.457 508 G CA 0.209 45.223 45.100 -0.144 0.000 0.771 508 G HN 1.170 nan 8.290 nan 0.000 0.765 509 F N 0.469 120.349 119.950 -0.116 0.000 2.641 509 F HA 0.446 4.973 4.527 -0.000 0.000 0.298 509 F C 0.626 176.328 175.800 -0.163 0.000 1.146 509 F CA -0.299 57.615 58.000 -0.143 0.000 1.464 509 F CB -0.226 38.664 39.000 -0.183 0.000 1.101 509 F HN -0.093 nan 8.300 nan 0.000 0.585 510 I N 1.443 121.861 120.570 -0.253 0.000 2.697 510 I HA 0.129 4.299 4.170 -0.000 0.000 0.279 510 I C 0.783 176.806 176.117 -0.158 0.000 1.171 510 I CA -0.335 60.854 61.300 -0.185 0.000 1.135 510 I CB 0.534 38.317 38.000 -0.362 0.000 1.445 510 I HN 0.101 nan 8.210 nan 0.000 0.541 511 E N 2.994 123.156 120.200 -0.063 0.000 2.217 511 E HA -0.227 4.123 4.350 -0.000 0.000 0.219 511 E C 1.133 177.697 176.600 -0.060 0.000 1.070 511 E CA 1.610 57.982 56.400 -0.046 0.000 0.889 511 E CB 0.092 29.793 29.700 0.001 0.000 0.768 511 E HN 0.761 nan 8.360 nan 0.000 0.465 512 G N -1.270 107.496 108.800 -0.057 0.000 2.788 512 G HA2 0.554 4.514 3.960 -0.000 0.000 0.293 512 G HA3 0.554 4.514 3.960 -0.000 0.000 0.293 512 G C -0.911 173.910 174.900 -0.133 0.000 1.392 512 G CA -0.331 44.731 45.100 -0.064 0.000 0.810 512 G HN 0.234 nan 8.290 nan 0.000 0.508 513 G N -1.528 107.206 108.800 -0.109 0.000 2.461 513 G HA2 0.504 4.464 3.960 -0.000 0.000 0.329 513 G HA3 0.504 4.464 3.960 -0.000 0.000 0.329 513 G C -1.030 173.873 174.900 0.005 0.000 1.170 513 G CA -0.604 44.384 45.100 -0.187 0.000 0.935 513 G HN 0.390 nan 8.290 nan 0.000 0.492 514 W N 1.968 123.216 121.300 -0.087 0.000 2.367 514 W HA 0.293 4.953 4.660 -0.000 0.000 0.329 514 W C 1.492 177.896 176.519 -0.192 0.000 1.066 514 W CA -0.998 56.248 57.345 -0.166 0.000 1.435 514 W CB 0.062 29.300 29.460 -0.370 0.000 1.296 514 W HN 0.711 nan 8.180 nan 0.000 0.401 515 T N -0.904 113.707 114.554 0.095 0.000 2.977 515 T HA -0.109 4.241 4.350 -0.000 0.000 0.271 515 T C 1.835 176.531 174.700 -0.007 0.000 1.105 515 T CA 1.543 63.664 62.100 0.035 0.000 1.116 515 T CB 0.067 68.963 68.868 0.046 0.000 0.878 515 T HN 0.334 nan 8.240 nan 0.000 0.509 516 G N 1.379 110.132 108.800 -0.079 0.000 2.496 516 G HA2 0.042 4.002 3.960 -0.000 0.000 0.214 516 G HA3 0.042 4.002 3.960 -0.000 0.000 0.214 516 G C 0.657 175.431 174.900 -0.209 0.000 1.234 516 G CA 0.248 45.262 45.100 -0.144 0.000 0.807 516 G HN 0.627 nan 8.290 nan 0.000 0.543 517 M N 2.147 121.467 119.600 -0.467 0.000 2.336 517 M HA 0.103 4.583 4.480 -0.000 0.000 0.371 517 M C 0.498 176.767 176.300 -0.052 0.000 1.542 517 M CA 0.716 55.911 55.300 -0.175 0.000 0.959 517 M CB 0.116 32.698 32.600 -0.030 0.000 2.033 517 M HN 0.428 nan 8.290 nan 0.000 0.472 518 I N 0.866 121.424 120.570 -0.019 0.000 3.621 518 I HA 0.314 4.484 4.170 -0.000 0.000 0.325 518 I C -0.395 175.693 176.117 -0.047 0.000 1.554 518 I CA -0.519 60.762 61.300 -0.031 0.000 1.053 518 I CB 0.230 38.219 38.000 -0.018 0.000 1.302 518 I HN 0.523 nan 8.210 nan 0.000 0.518 519 D N 1.803 122.179 120.400 -0.040 0.000 2.389 519 D HA 0.336 4.976 4.640 -0.000 0.000 0.206 519 D C 1.022 177.246 176.300 -0.126 0.000 1.055 519 D CA 0.787 54.754 54.000 -0.056 0.000 0.856 519 D CB 1.695 42.493 40.800 -0.003 0.000 0.957 519 D HN 0.609 nan 8.370 nan 0.000 0.509 520 G N -0.644 108.058 108.800 -0.163 0.000 2.428 520 G HA2 0.101 4.061 3.960 -0.000 0.000 0.305 520 G HA3 0.101 4.061 3.960 -0.000 0.000 0.305 520 G C -0.865 173.862 174.900 -0.287 0.000 1.260 520 G CA -0.597 44.314 45.100 -0.314 0.000 0.853 520 G HN -0.072 nan 8.290 nan 0.000 0.480 521 W N -0.282 120.752 121.300 -0.443 0.000 2.588 521 W HA 0.331 4.991 4.660 -0.000 0.000 0.277 521 W C 0.141 176.284 176.519 -0.626 0.000 1.221 521 W CA 0.353 57.291 57.345 -0.678 0.000 1.355 521 W CB -0.280 28.516 29.460 -1.108 0.000 1.083 521 W HN 0.322 nan 8.180 nan 0.000 0.581 522 Y N -0.210 120.138 120.300 0.079 0.000 2.409 522 Y HA 0.718 5.267 4.550 -0.000 0.000 0.343 522 Y C 0.688 176.541 175.900 -0.078 0.000 0.973 522 Y CA -0.806 57.258 58.100 -0.061 0.000 1.064 522 Y CB 1.537 39.947 38.460 -0.082 0.000 1.207 522 Y HN -0.158 nan 8.280 nan 0.000 0.452 523 G N 0.804 109.622 108.800 0.030 0.000 2.634 523 G HA2 0.569 4.529 3.960 -0.000 0.000 0.309 523 G HA3 0.569 4.529 3.960 -0.000 0.000 0.309 523 G C -2.302 172.650 174.900 0.086 0.000 1.299 523 G CA -0.896 44.223 45.100 0.032 0.000 0.798 523 G HN 0.402 nan 8.290 nan 0.000 0.490 524 Y N -1.073 119.520 120.300 0.488 0.000 2.562 524 Y HA 0.620 5.170 4.550 -0.000 0.000 0.343 524 Y C 1.085 177.274 175.900 0.481 0.000 1.025 524 Y CA -0.935 57.486 58.100 0.536 0.000 1.082 524 Y CB 1.797 40.456 38.460 0.331 0.000 1.264 524 Y HN 0.656 nan 8.280 nan 0.000 0.478 525 H N 0.750 120.100 119.070 0.467 0.000 2.296 525 H HA 0.066 4.622 4.556 -0.000 0.000 0.328 525 H C -0.255 175.238 175.328 0.276 0.000 1.162 525 H CA 2.118 58.230 56.048 0.107 0.000 1.717 525 H CB 0.163 29.841 29.762 -0.138 0.000 1.514 525 H HN 0.830 nan 8.280 nan 0.000 0.621 526 H N 0.656 119.996 119.070 0.450 0.000 4.443 526 H HA -0.162 4.393 4.556 -0.000 0.000 0.305 526 H C -1.324 174.149 175.328 0.242 0.000 0.701 526 H CA 0.718 56.938 56.048 0.287 0.000 0.852 526 H CB -1.526 28.346 29.762 0.183 0.000 1.134 526 H HN 0.650 nan 8.280 nan 0.000 0.326 527 Q N 4.459 124.177 119.800 -0.138 0.000 2.932 527 Q HA 0.289 4.629 4.340 -0.000 0.000 0.248 527 Q C -1.136 174.778 176.000 -0.144 0.000 0.982 527 Q CA -0.637 55.029 55.803 -0.229 0.000 0.730 527 Q CB 0.569 29.220 28.738 -0.146 0.000 1.249 527 Q HN 0.607 nan 8.270 nan 0.000 0.476 528 N N 0.924 119.491 118.700 -0.223 0.000 2.472 528 N HA 0.125 4.864 4.740 -0.000 0.000 0.289 528 N C 0.736 176.197 175.510 -0.082 0.000 1.156 528 N CA -0.200 52.796 53.050 -0.091 0.000 0.940 528 N CB 1.221 39.689 38.487 -0.031 0.000 1.200 528 N HN 0.421 nan 8.380 nan 0.000 0.511 529 E N 0.607 120.779 120.200 -0.047 0.000 2.095 529 E HA -0.373 3.977 4.350 -0.000 0.000 0.212 529 E C 0.977 177.554 176.600 -0.038 0.000 1.044 529 E CA 1.980 58.358 56.400 -0.037 0.000 0.857 529 E CB -0.100 29.583 29.700 -0.028 0.000 0.764 529 E HN 0.690 nan 8.360 nan 0.000 0.462 530 Q N -0.254 119.529 119.800 -0.029 0.000 2.528 530 Q HA -0.073 4.267 4.340 -0.000 0.000 0.217 530 Q C 0.797 176.783 176.000 -0.022 0.000 0.988 530 Q CA 0.697 56.490 55.803 -0.016 0.000 0.900 530 Q CB -0.046 28.694 28.738 0.003 0.000 0.947 530 Q HN 0.334 nan 8.270 nan 0.000 0.502 531 G N -1.176 107.588 108.800 -0.059 0.000 2.355 531 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.619 531 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.619 531 G C -0.821 173.968 174.900 -0.186 0.000 1.337 531 G CA -0.521 44.531 45.100 -0.080 0.000 0.993 531 G HN 0.050 nan 8.290 nan 0.000 0.599 532 S N -1.311 114.286 115.700 -0.171 0.000 2.590 532 S HA 1.002 5.472 4.470 -0.000 0.000 0.282 532 S C 0.772 175.307 174.600 -0.109 0.000 1.136 532 S CA 0.782 58.829 58.200 -0.255 0.000 1.030 532 S CB 1.175 64.303 63.200 -0.120 0.000 1.195 532 S HN 2.463 nan 8.310 nan 0.000 0.506 533 G N -0.892 107.773 108.800 -0.225 0.000 2.369 533 G HA2 0.343 4.302 3.960 -0.000 0.000 0.293 533 G HA3 0.343 4.302 3.960 -0.000 0.000 0.293 533 G C -2.397 172.186 174.900 -0.528 0.000 1.301 533 G CA -0.905 44.052 45.100 -0.239 0.000 0.913 533 G HN 0.506 nan 8.290 nan 0.000 0.540 534 Y N -0.586 119.639 120.300 -0.126 0.000 2.524 534 Y HA 0.708 5.258 4.550 -0.000 0.000 0.347 534 Y C 0.302 176.206 175.900 0.007 0.000 1.005 534 Y CA -0.346 57.678 58.100 -0.127 0.000 1.025 534 Y CB 2.820 41.195 38.460 -0.143 0.000 1.275 534 Y HN 1.221 nan 8.280 nan 0.000 0.460 535 A N 1.734 124.732 122.820 0.297 0.000 2.466 535 A HA 0.758 5.078 4.320 -0.000 0.000 0.284 535 A C -1.200 176.584 177.584 0.333 0.000 1.049 535 A CA -0.460 51.720 52.037 0.237 0.000 0.760 535 A CB 0.390 19.473 19.000 0.138 0.000 1.274 535 A HN 0.865 nan 8.150 nan 0.000 0.412 536 A N 1.752 124.703 122.820 0.218 0.000 2.371 536 A HA 0.558 4.878 4.320 -0.000 0.000 0.257 536 A C -0.088 177.620 177.584 0.206 0.000 1.089 536 A CA -0.128 52.015 52.037 0.176 0.000 0.794 536 A CB 0.234 19.274 19.000 0.067 0.000 1.029 536 A HN 0.772 nan 8.150 nan 0.000 0.488 537 D N 1.347 121.860 120.400 0.189 0.000 2.339 537 D HA 0.179 4.818 4.640 -0.000 0.000 0.241 537 D C 1.079 177.466 176.300 0.145 0.000 1.183 537 D CA -0.191 53.950 54.000 0.235 0.000 0.859 537 D CB 0.793 41.716 40.800 0.206 0.000 1.067 537 D HN 0.416 nan 8.370 nan 0.000 0.484 538 Q N 3.463 123.332 119.800 0.115 0.000 2.030 538 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 538 Q C 1.558 177.607 176.000 0.081 0.000 0.986 538 Q CA 1.314 57.158 55.803 0.067 0.000 0.843 538 Q CB -0.458 28.309 28.738 0.050 0.000 0.904 538 Q HN 0.459 nan 8.270 nan 0.000 0.420 539 K N 0.985 121.442 120.400 0.096 0.000 2.030 539 K HA -0.205 4.115 4.320 -0.000 0.000 0.222 539 K C 2.161 178.828 176.600 0.112 0.000 1.056 539 K CA 2.376 58.718 56.287 0.093 0.000 0.957 539 K CB -0.567 31.991 32.500 0.095 0.000 0.727 539 K HN 0.153 nan 8.250 nan 0.000 0.452 540 S N -0.468 115.318 115.700 0.144 0.000 2.349 540 S HA -0.145 4.325 4.470 -0.000 0.000 0.216 540 S C 2.068 176.859 174.600 0.318 0.000 1.033 540 S CA 1.873 60.199 58.200 0.209 0.000 1.021 540 S CB -1.008 62.348 63.200 0.259 0.000 0.968 540 S HN 0.515 nan 8.310 nan 0.000 0.426 541 T N 1.870 116.593 114.554 0.283 0.000 2.721 541 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 541 T C 1.989 176.722 174.700 0.055 0.000 1.038 541 T CA 1.865 64.025 62.100 0.099 0.000 1.145 541 T CB -0.422 68.379 68.868 -0.110 0.000 0.858 541 T HN 0.262 nan 8.240 nan 0.000 0.459 542 Q N 1.132 120.965 119.800 0.056 0.000 2.119 542 Q HA -0.003 4.337 4.340 -0.000 0.000 0.201 542 Q C 2.227 178.293 176.000 0.109 0.000 0.972 542 Q CA 1.300 57.126 55.803 0.039 0.000 0.847 542 Q CB -0.447 28.309 28.738 0.031 0.000 0.903 542 Q HN 0.407 nan 8.270 nan 0.000 0.433 543 N N -0.356 118.436 118.700 0.154 0.000 2.084 543 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 543 N C 1.503 177.191 175.510 0.298 0.000 1.030 543 N CA 1.412 54.575 53.050 0.187 0.000 0.849 543 N CB -0.256 38.329 38.487 0.164 0.000 1.012 543 N HN 0.363 nan 8.380 nan 0.000 0.423 544 A N 1.637 124.694 122.820 0.396 0.000 1.908 544 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 544 A C 2.344 180.302 177.584 0.624 0.000 1.181 544 A CA 0.987 53.395 52.037 0.618 0.000 0.627 544 A CB -0.681 18.784 19.000 0.774 0.000 0.818 544 A HN 0.228 nan 8.150 nan 0.000 0.445 545 I N -0.150 120.683 120.570 0.440 0.000 2.142 545 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 545 I C 1.971 178.206 176.117 0.198 0.000 1.078 545 I CA 1.686 63.146 61.300 0.267 0.000 1.343 545 I CB -0.596 37.390 38.000 -0.023 0.000 1.046 545 I HN 0.301 nan 8.210 nan 0.000 0.405 546 D N 0.967 121.457 120.400 0.150 0.000 2.123 546 D HA -0.151 4.488 4.640 -0.000 0.000 0.196 546 D C 2.073 178.432 176.300 0.099 0.000 0.992 546 D CA 1.658 55.720 54.000 0.103 0.000 0.833 546 D CB -0.588 40.263 40.800 0.086 0.000 0.954 546 D HN 0.432 nan 8.370 nan 0.000 0.455 547 G N 1.586 110.468 108.800 0.137 0.000 2.484 547 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.215 547 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.215 547 G C 1.616 176.509 174.900 -0.011 0.000 1.219 547 G CA 0.408 45.529 45.100 0.035 0.000 0.791 547 G HN 0.142 nan 8.290 nan 0.000 0.550 548 I N 1.560 122.169 120.570 0.066 0.000 2.185 548 I HA -0.191 3.979 4.170 -0.000 0.000 0.246 548 I C 2.907 179.059 176.117 0.058 0.000 1.088 548 I CA 1.812 63.145 61.300 0.055 0.000 1.347 548 I CB -1.613 36.513 38.000 0.210 0.000 1.041 548 I HN 0.131 nan 8.210 nan 0.000 0.415 549 T N 0.512 115.119 114.554 0.089 0.000 2.746 549 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 549 T C 1.750 176.465 174.700 0.025 0.000 1.039 549 T CA 1.887 64.022 62.100 0.060 0.000 1.142 549 T CB -0.411 68.492 68.868 0.058 0.000 0.866 549 T HN 0.312 nan 8.240 nan 0.000 0.444 550 N N 0.812 119.520 118.700 0.014 0.000 2.166 550 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 550 N C 1.770 177.267 175.510 -0.022 0.000 1.019 550 N CA 1.126 54.173 53.050 -0.005 0.000 0.856 550 N CB -0.077 38.403 38.487 -0.011 0.000 0.993 550 N HN 0.359 nan 8.380 nan 0.000 0.426 551 K N -0.002 120.373 120.400 -0.042 0.000 2.002 551 K HA -0.086 4.234 4.320 -0.000 0.000 0.209 551 K C 1.646 178.228 176.600 -0.030 0.000 1.048 551 K CA 1.426 57.679 56.287 -0.057 0.000 0.930 551 K CB -0.240 32.201 32.500 -0.098 0.000 0.714 551 K HN 0.014 nan 8.250 nan 0.000 0.438 552 V N 2.439 122.345 119.914 -0.014 0.000 2.392 552 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 552 V C 1.945 178.037 176.094 -0.003 0.000 1.059 552 V CA 1.933 64.231 62.300 -0.003 0.000 1.051 552 V CB -0.702 31.130 31.823 0.013 0.000 0.658 552 V HN 0.414 nan 8.190 nan 0.000 0.455 553 N N 0.055 118.754 118.700 -0.002 0.000 2.216 553 N HA -0.085 4.655 4.740 -0.000 0.000 0.183 553 N C 2.089 177.596 175.510 -0.005 0.000 1.017 553 N CA 1.539 54.587 53.050 -0.003 0.000 0.861 553 N CB -0.287 38.200 38.487 -0.000 0.000 0.986 553 N HN 0.414 nan 8.380 nan 0.000 0.428 554 S N 0.302 115.997 115.700 -0.008 0.000 2.383 554 S HA -0.025 4.445 4.470 -0.000 0.000 0.227 554 S C 2.213 176.811 174.600 -0.003 0.000 1.026 554 S CA 0.538 58.733 58.200 -0.007 0.000 0.981 554 S CB -0.177 63.015 63.200 -0.015 0.000 0.818 554 S HN 0.068 nan 8.310 nan 0.000 0.472 555 V N 2.071 121.982 119.914 -0.005 0.000 2.427 555 V HA -0.102 4.018 4.120 -0.000 0.000 0.248 555 V C 1.971 178.067 176.094 0.003 0.000 1.051 555 V CA 1.383 63.684 62.300 0.002 0.000 1.048 555 V CB -0.567 31.254 31.823 -0.003 0.000 0.666 555 V HN 0.472 nan 8.190 nan 0.000 0.456 556 I N -0.500 120.066 120.570 -0.006 0.000 2.546 556 I HA -0.170 3.999 4.170 -0.000 0.000 0.255 556 I C 2.446 178.552 176.117 -0.018 0.000 1.163 556 I CA 1.168 62.459 61.300 -0.015 0.000 1.457 556 I CB -0.296 37.693 38.000 -0.018 0.000 1.092 556 I HN 0.389 nan 8.210 nan 0.000 0.434 557 E N 0.990 121.185 120.200 -0.008 0.000 2.047 557 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 557 E C 1.906 178.507 176.600 0.001 0.000 0.987 557 E CA 0.836 57.233 56.400 -0.005 0.000 0.799 557 E CB 0.168 29.869 29.700 0.001 0.000 0.752 557 E HN 0.236 nan 8.360 nan 0.000 0.449 558 K N -0.023 120.387 120.400 0.017 0.000 2.360 558 K HA -0.054 4.266 4.320 -0.000 0.000 0.201 558 K C 0.577 177.201 176.600 0.039 0.000 1.046 558 K CA 0.628 56.941 56.287 0.043 0.000 0.945 558 K CB 0.075 32.615 32.500 0.066 0.000 0.750 558 K HN 0.183 nan 8.250 nan 0.000 0.464 559 M N 2.353 121.945 119.600 -0.012 0.000 2.852 559 M HA 0.150 4.630 4.480 -0.000 0.000 0.321 559 M C -0.459 175.754 176.300 -0.144 0.000 1.337 559 M CA -0.654 54.587 55.300 -0.099 0.000 1.406 559 M CB -0.376 32.168 32.600 -0.094 0.000 1.152 559 M HN -0.135 nan 8.290 nan 0.000 0.508 560 N N 2.284 120.898 118.700 -0.143 0.000 2.407 560 N HA 0.033 4.773 4.740 -0.000 0.000 0.250 560 N C 0.583 175.962 175.510 -0.218 0.000 1.236 560 N CA 0.435 53.409 53.050 -0.127 0.000 0.879 560 N CB 0.803 39.254 38.487 -0.061 0.000 1.088 560 N HN 0.550 nan 8.380 nan 0.000 0.450 561 T N -1.019 113.392 114.554 -0.238 0.000 2.900 561 T HA 0.017 4.367 4.350 -0.000 0.000 0.307 561 T C 0.286 174.704 174.700 -0.471 0.000 1.065 561 T CA -0.528 61.361 62.100 -0.352 0.000 1.105 561 T CB 0.988 69.614 68.868 -0.404 0.000 0.979 561 T HN 0.440 nan 8.240 nan 0.000 0.544 562 Q N 1.489 121.034 119.800 -0.425 0.000 2.267 562 Q HA 0.409 4.749 4.340 -0.000 0.000 0.255 562 Q C -1.218 174.524 176.000 -0.430 0.000 0.923 562 Q CA -0.657 54.944 55.803 -0.337 0.000 0.925 562 Q CB 0.447 29.052 28.738 -0.222 0.000 1.195 562 Q HN 0.704 nan 8.270 nan 0.000 0.417 563 F N 0.144 120.056 119.950 -0.062 0.000 2.362 563 F HA 0.292 4.819 4.527 -0.000 0.000 0.340 563 F C 0.962 176.744 175.800 -0.030 0.000 1.088 563 F CA -0.716 57.259 58.000 -0.041 0.000 1.096 563 F CB 0.535 39.514 39.000 -0.035 0.000 1.486 563 F HN 0.366 nan 8.300 nan 0.000 0.500 564 T N 1.520 116.203 114.554 0.216 0.000 2.891 564 T HA 0.351 4.700 4.350 -0.000 0.000 0.296 564 T C -0.321 174.429 174.700 0.083 0.000 1.025 564 T CA 0.404 62.567 62.100 0.106 0.000 1.149 564 T CB -0.207 68.712 68.868 0.084 0.000 1.007 564 T HN 0.666 nan 8.240 nan 0.000 0.528 565 A N 3.244 126.097 122.820 0.054 0.000 2.684 565 A HA 0.578 4.898 4.320 -0.000 0.000 0.289 565 A C -0.154 177.455 177.584 0.041 0.000 1.139 565 A CA -0.868 51.201 52.037 0.052 0.000 0.793 565 A CB 0.586 19.618 19.000 0.052 0.000 1.334 565 A HN 0.871 nan 8.150 nan 0.000 0.408 566 V N 0.233 120.169 119.914 0.036 0.000 2.975 566 V HA 1.007 5.127 4.120 -0.000 0.000 0.318 566 V C 0.816 176.927 176.094 0.028 0.000 1.077 566 V CA -0.091 62.224 62.300 0.026 0.000 1.000 566 V CB 1.145 32.976 31.823 0.013 0.000 1.066 566 V HN 1.189 nan 8.190 nan 0.000 0.452 567 G N 1.173 109.985 108.800 0.021 0.000 2.631 567 G HA2 0.467 4.427 3.960 -0.000 0.000 0.271 567 G HA3 0.467 4.427 3.960 -0.000 0.000 0.271 567 G C -0.440 174.449 174.900 -0.018 0.000 1.302 567 G CA -0.660 44.453 45.100 0.022 0.000 1.002 567 G HN 0.890 nan 8.290 nan 0.000 0.519 568 K N -0.580 119.791 120.400 -0.048 0.000 2.444 568 K HA 0.416 4.736 4.320 -0.000 0.000 0.252 568 K C -0.908 175.449 176.600 -0.404 0.000 0.993 568 K CA -0.671 55.483 56.287 -0.222 0.000 0.847 568 K CB 2.598 34.963 32.500 -0.225 0.000 1.340 568 K HN 0.538 nan 8.250 nan 0.000 0.446 569 E N 1.160 120.984 120.200 -0.627 0.000 2.277 569 E HA 0.498 4.848 4.350 -0.000 0.000 0.266 569 E C -1.188 174.860 176.600 -0.920 0.000 0.901 569 E CA -0.739 55.334 56.400 -0.545 0.000 0.782 569 E CB 1.651 31.207 29.700 -0.240 0.000 1.228 569 E HN 0.247 nan 8.360 nan 0.000 0.424 570 F N 1.043 120.997 119.950 0.006 0.000 2.578 570 F HA 0.200 4.727 4.527 -0.000 0.000 0.311 570 F C 0.331 176.133 175.800 0.003 0.000 1.094 570 F CA -1.222 56.781 58.000 0.004 0.000 0.923 570 F CB 1.293 40.295 39.000 0.004 0.000 1.230 570 F HN 0.377 nan 8.300 nan 0.000 0.450 571 N N 0.268 119.071 118.700 0.171 0.000 2.408 571 N HA 0.101 4.841 4.740 -0.000 0.000 0.260 571 N C 0.299 175.865 175.510 0.093 0.000 1.242 571 N CA -0.521 52.587 53.050 0.097 0.000 0.959 571 N CB 0.122 38.647 38.487 0.063 0.000 1.201 571 N HN 0.710 nan 8.380 nan 0.000 0.511 572 N N -0.589 118.147 118.700 0.059 0.000 2.666 572 N HA -0.091 4.649 4.740 -0.000 0.000 0.194 572 N C 0.167 175.696 175.510 0.033 0.000 1.220 572 N CA 0.262 53.338 53.050 0.043 0.000 0.928 572 N CB -0.182 38.322 38.487 0.030 0.000 0.997 572 N HN 0.451 nan 8.380 nan 0.000 0.447 573 L N -0.154 121.093 121.223 0.040 0.000 3.229 573 L HA 0.239 4.579 4.340 -0.000 0.000 0.286 573 L C 0.020 176.906 176.870 0.027 0.000 1.239 573 L CA 0.068 54.924 54.840 0.026 0.000 1.035 573 L CB 0.463 42.536 42.059 0.024 0.000 1.408 573 L HN 0.154 nan 8.230 nan 0.000 0.593 574 E N -0.264 119.961 120.200 0.041 0.000 3.167 574 E HA 0.117 4.467 4.350 -0.000 0.000 0.210 574 E C 0.863 177.422 176.600 -0.069 0.000 1.004 574 E CA -0.223 56.191 56.400 0.023 0.000 1.256 574 E CB 0.898 30.684 29.700 0.144 0.000 1.193 574 E HN 0.073 nan 8.360 nan 0.000 0.448 575 R N 1.127 121.591 120.500 -0.059 0.000 2.075 575 R HA -0.012 4.327 4.340 -0.000 0.000 0.232 575 R C 1.906 178.122 176.300 -0.141 0.000 1.126 575 R CA 1.588 57.635 56.100 -0.089 0.000 0.963 575 R CB 0.102 30.374 30.300 -0.047 0.000 0.858 575 R HN 0.120 nan 8.270 nan 0.000 0.435 576 R N -0.336 120.095 120.500 -0.115 0.000 2.073 576 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 576 R C 2.376 178.566 176.300 -0.183 0.000 1.134 576 R CA 1.793 57.821 56.100 -0.119 0.000 0.952 576 R CB -0.561 29.691 30.300 -0.080 0.000 0.850 576 R HN 0.240 nan 8.270 nan 0.000 0.433 577 I N 0.860 121.296 120.570 -0.224 0.000 2.286 577 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 577 I C 2.573 178.298 176.117 -0.653 0.000 1.115 577 I CA 1.313 62.419 61.300 -0.322 0.000 1.392 577 I CB -0.171 37.690 38.000 -0.233 0.000 1.065 577 I HN 0.326 nan 8.210 nan 0.000 0.418 578 E N 0.852 120.540 120.200 -0.853 0.000 2.077 578 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 578 E C 1.764 178.098 176.600 -0.445 0.000 0.989 578 E CA 1.408 57.181 56.400 -1.046 0.000 0.800 578 E CB 0.091 29.474 29.700 -0.529 0.000 0.746 578 E HN 0.460 nan 8.360 nan 0.000 0.452 579 N N 0.746 119.280 118.700 -0.277 0.000 2.331 579 N HA -0.114 4.626 4.740 -0.000 0.000 0.180 579 N C 1.863 177.286 175.510 -0.144 0.000 1.019 579 N CA 0.416 53.371 53.050 -0.158 0.000 0.881 579 N CB -0.225 38.194 38.487 -0.115 0.000 0.972 579 N HN 0.263 nan 8.380 nan 0.000 0.435 580 L N 1.023 122.142 121.223 -0.172 0.000 2.017 580 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 580 L C 1.936 178.738 176.870 -0.114 0.000 1.073 580 L CA 1.499 56.261 54.840 -0.130 0.000 0.745 580 L CB -0.328 41.657 42.059 -0.123 0.000 0.894 580 L HN 0.117 nan 8.230 nan 0.000 0.432 581 N N 0.186 118.809 118.700 -0.129 0.000 2.166 581 N HA -0.280 4.460 4.740 -0.000 0.000 0.186 581 N C 1.817 177.316 175.510 -0.019 0.000 1.019 581 N CA 1.507 54.536 53.050 -0.034 0.000 0.856 581 N CB -0.013 38.503 38.487 0.047 0.000 0.993 581 N HN 0.110 nan 8.380 nan 0.000 0.426 582 K N 1.365 121.737 120.400 -0.047 0.000 2.025 582 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 582 K C 1.888 178.460 176.600 -0.047 0.000 1.049 582 K CA 1.397 57.670 56.287 -0.024 0.000 0.933 582 K CB -0.331 32.150 32.500 -0.032 0.000 0.714 582 K HN 0.173 nan 8.250 nan 0.000 0.438 583 K N -0.168 120.186 120.400 -0.077 0.000 2.103 583 K HA -0.100 4.219 4.320 -0.000 0.000 0.207 583 K C 1.758 178.268 176.600 -0.149 0.000 1.048 583 K CA 1.474 57.702 56.287 -0.098 0.000 0.930 583 K CB -0.077 32.361 32.500 -0.102 0.000 0.716 583 K HN 0.028 nan 8.250 nan 0.000 0.444 584 V N 1.857 121.667 119.914 -0.173 0.000 2.270 584 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 584 V C 1.814 177.733 176.094 -0.292 0.000 1.043 584 V CA 2.136 64.245 62.300 -0.319 0.000 1.014 584 V CB -0.482 31.208 31.823 -0.223 0.000 0.645 584 V HN 0.415 nan 8.190 nan 0.000 0.447 585 D N 0.000 120.357 120.400 -0.071 0.000 2.104 585 D HA -0.164 4.475 4.640 -0.000 0.000 0.194 585 D C 1.956 178.288 176.300 0.053 0.000 0.994 585 D CA 1.481 55.513 54.000 0.053 0.000 0.830 585 D CB -0.357 40.491 40.800 0.080 0.000 0.959 585 D HN 0.414 nan 8.370 nan 0.000 0.452 586 D N -0.024 120.378 120.400 0.002 0.000 2.117 586 D HA -0.080 4.559 4.640 -0.000 0.000 0.198 586 D C 2.135 178.440 176.300 0.008 0.000 0.982 586 D CA 1.202 55.212 54.000 0.017 0.000 0.828 586 D CB -0.546 40.252 40.800 -0.004 0.000 0.967 586 D HN 0.254 nan 8.370 nan 0.000 0.464 587 G N 0.147 108.899 108.800 -0.080 0.000 2.446 587 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.217 587 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.217 587 G C 1.647 176.559 174.900 0.021 0.000 1.168 587 G CA 0.257 45.294 45.100 -0.105 0.000 0.771 587 G HN 0.272 nan 8.290 nan 0.000 0.551 588 F N -0.225 119.760 119.950 0.057 0.000 2.134 588 F HA -0.046 4.480 4.527 -0.000 0.000 0.299 588 F C 2.515 178.427 175.800 0.186 0.000 1.097 588 F CA 0.334 58.403 58.000 0.115 0.000 1.264 588 F CB -0.136 38.981 39.000 0.195 0.000 1.001 588 F HN 0.130 nan 8.300 nan 0.000 0.479 589 L N 0.653 122.086 121.223 0.349 0.000 2.046 589 L HA -0.234 4.105 4.340 -0.000 0.000 0.208 589 L C 1.693 178.692 176.870 0.215 0.000 1.077 589 L CA 1.892 56.898 54.840 0.276 0.000 0.747 589 L CB -0.909 41.258 42.059 0.180 0.000 0.896 589 L HN -0.051 nan 8.230 nan 0.000 0.432 590 D N -0.303 120.181 120.400 0.140 0.000 2.097 590 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 590 D C 2.328 178.687 176.300 0.099 0.000 0.989 590 D CA 1.936 55.993 54.000 0.096 0.000 0.827 590 D CB -0.204 40.615 40.800 0.033 0.000 0.966 590 D HN 0.423 nan 8.370 nan 0.000 0.456 591 I N -0.556 120.039 120.570 0.042 0.000 2.179 591 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 591 I C 2.239 178.315 176.117 -0.069 0.000 1.088 591 I CA 1.050 62.304 61.300 -0.077 0.000 1.357 591 I CB -0.280 37.599 38.000 -0.202 0.000 1.051 591 I HN 0.096 nan 8.210 nan 0.000 0.409 592 W N 0.868 122.244 121.300 0.127 0.000 2.363 592 W HA -0.184 4.476 4.660 -0.000 0.000 0.296 592 W C 2.787 179.364 176.519 0.096 0.000 1.212 592 W CA 1.327 58.729 57.345 0.095 0.000 1.260 592 W CB -0.628 28.869 29.460 0.062 0.000 1.131 592 W HN 0.009 nan 8.180 nan 0.000 0.530 593 T N -0.594 114.148 114.554 0.313 0.000 2.708 593 T HA -0.321 4.029 4.350 -0.000 0.000 0.266 593 T C 1.325 176.138 174.700 0.187 0.000 1.037 593 T CA 1.684 63.911 62.100 0.213 0.000 1.146 593 T CB -0.855 68.112 68.868 0.166 0.000 0.865 593 T HN 0.254 nan 8.240 nan 0.000 0.435 594 Y N 2.683 123.014 120.300 0.051 0.000 2.145 594 Y HA -0.215 4.335 4.550 -0.000 0.000 0.286 594 Y C 2.297 178.205 175.900 0.013 0.000 1.145 594 Y CA 1.465 59.574 58.100 0.015 0.000 1.148 594 Y CB -0.403 38.046 38.460 -0.017 0.000 0.981 594 Y HN 0.091 nan 8.280 nan 0.000 0.507 595 N N 0.701 119.519 118.700 0.197 0.000 2.069 595 N HA -0.211 4.529 4.740 -0.000 0.000 0.191 595 N C 2.007 177.543 175.510 0.043 0.000 1.031 595 N CA 1.637 54.733 53.050 0.078 0.000 0.852 595 N CB -0.946 37.577 38.487 0.059 0.000 1.018 595 N HN 0.558 nan 8.380 nan 0.000 0.423 596 A N 1.378 124.275 122.820 0.129 0.000 1.858 596 A HA -0.165 4.154 4.320 -0.000 0.000 0.216 596 A C 2.138 179.728 177.584 0.010 0.000 1.190 596 A CA 1.600 53.694 52.037 0.095 0.000 0.617 596 A CB -0.706 18.369 19.000 0.126 0.000 0.827 596 A HN 0.351 nan 8.150 nan 0.000 0.443 597 E N -0.521 119.669 120.200 -0.017 0.000 2.085 597 E HA -0.159 4.190 4.350 -0.000 0.000 0.194 597 E C 2.028 178.558 176.600 -0.116 0.000 0.994 597 E CA 1.025 57.390 56.400 -0.058 0.000 0.801 597 E CB -0.228 29.440 29.700 -0.053 0.000 0.743 597 E HN 0.569 nan 8.360 nan 0.000 0.453 598 L N 0.597 121.689 121.223 -0.218 0.000 2.056 598 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 598 L C 2.505 179.292 176.870 -0.138 0.000 1.078 598 L CA 0.635 55.323 54.840 -0.252 0.000 0.749 598 L CB -0.183 41.590 42.059 -0.476 0.000 0.901 598 L HN 0.235 nan 8.230 nan 0.000 0.433 599 L N -0.509 120.658 121.223 -0.095 0.000 2.012 599 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 599 L C 2.361 179.205 176.870 -0.042 0.000 1.073 599 L CA 1.729 56.541 54.840 -0.048 0.000 0.748 599 L CB -0.550 41.503 42.059 -0.010 0.000 0.891 599 L HN -0.040 nan 8.230 nan 0.000 0.431 600 V N -0.583 119.309 119.914 -0.037 0.000 2.295 600 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 600 V C 2.592 178.664 176.094 -0.037 0.000 1.049 600 V CA 1.939 64.221 62.300 -0.030 0.000 1.024 600 V CB -0.522 31.288 31.823 -0.022 0.000 0.648 600 V HN 0.439 nan 8.190 nan 0.000 0.447 601 L N -1.007 120.186 121.223 -0.049 0.000 2.012 601 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 601 L C 2.453 179.297 176.870 -0.043 0.000 1.073 601 L CA 1.661 56.472 54.840 -0.048 0.000 0.748 601 L CB -0.409 41.611 42.059 -0.064 0.000 0.891 601 L HN 0.327 nan 8.230 nan 0.000 0.431 602 L N -0.547 120.646 121.223 -0.051 0.000 2.056 602 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 602 L C 2.591 179.440 176.870 -0.035 0.000 1.078 602 L CA 1.569 56.384 54.840 -0.041 0.000 0.749 602 L CB -1.052 40.980 42.059 -0.045 0.000 0.901 602 L HN 0.204 nan 8.230 nan 0.000 0.433 603 E N -0.517 119.660 120.200 -0.038 0.000 2.204 603 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 603 E C 1.924 178.500 176.600 -0.039 0.000 0.989 603 E CA 0.413 56.787 56.400 -0.042 0.000 0.824 603 E CB -0.194 29.480 29.700 -0.044 0.000 0.756 603 E HN 0.453 nan 8.360 nan 0.000 0.477 604 N N 1.106 119.788 118.700 -0.030 0.000 2.084 604 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 604 N C 1.795 177.295 175.510 -0.016 0.000 1.030 604 N CA 1.151 54.187 53.050 -0.023 0.000 0.849 604 N CB -0.304 38.172 38.487 -0.019 0.000 1.012 604 N HN 0.176 nan 8.380 nan 0.000 0.423 605 E N 1.162 121.353 120.200 -0.015 0.000 2.058 605 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 605 E C 1.784 178.387 176.600 0.006 0.000 0.997 605 E CA 1.241 57.638 56.400 -0.005 0.000 0.801 605 E CB 0.056 29.751 29.700 -0.009 0.000 0.746 605 E HN 0.128 nan 8.360 nan 0.000 0.450 606 R N -0.321 120.175 120.500 -0.007 0.000 2.120 606 R HA -0.053 4.286 4.340 -0.000 0.000 0.234 606 R C 2.381 178.676 176.300 -0.008 0.000 1.123 606 R CA 1.640 57.737 56.100 -0.004 0.000 0.975 606 R CB -0.958 29.319 30.300 -0.039 0.000 0.866 606 R HN 0.288 nan 8.270 nan 0.000 0.446 607 T N 1.996 116.529 114.554 -0.036 0.000 2.770 607 T HA 0.007 4.357 4.350 -0.000 0.000 0.263 607 T C 2.048 176.739 174.700 -0.015 0.000 1.039 607 T CA 0.777 62.840 62.100 -0.063 0.000 1.142 607 T CB -0.127 68.698 68.868 -0.072 0.000 0.868 607 T HN 0.114 nan 8.240 nan 0.000 0.435 608 L N 1.079 122.320 121.223 0.031 0.000 2.042 608 L HA -0.141 4.198 4.340 -0.000 0.000 0.210 608 L C 2.410 179.329 176.870 0.082 0.000 1.076 608 L CA 1.291 56.174 54.840 0.071 0.000 0.749 608 L CB -0.676 41.405 42.059 0.037 0.000 0.893 608 L HN 0.221 nan 8.230 nan 0.000 0.432 609 D N -0.384 120.073 120.400 0.096 0.000 2.178 609 D HA -0.183 4.457 4.640 -0.000 0.000 0.202 609 D C 1.893 178.271 176.300 0.130 0.000 0.974 609 D CA 0.925 55.028 54.000 0.171 0.000 0.841 609 D CB -0.100 40.832 40.800 0.220 0.000 0.953 609 D HN 0.188 nan 8.370 nan 0.000 0.478 610 F N 2.145 122.027 119.950 -0.115 0.000 2.069 610 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 610 F C 2.385 178.040 175.800 -0.242 0.000 1.113 610 F CA 1.629 59.495 58.000 -0.223 0.000 1.214 610 F CB -0.484 38.340 39.000 -0.292 0.000 0.978 610 F HN 0.030 nan 8.300 nan 0.000 0.474 611 H N -0.412 118.554 119.070 -0.172 0.000 2.319 611 H HA -0.172 4.384 4.556 -0.000 0.000 0.299 611 H C 2.067 177.206 175.328 -0.315 0.000 1.092 611 H CA 1.792 57.679 56.048 -0.267 0.000 1.302 611 H CB -0.930 28.733 29.762 -0.165 0.000 1.373 611 H HN 0.301 nan 8.280 nan 0.000 0.497 612 D N 0.181 120.536 120.400 -0.076 0.000 2.116 612 D HA -0.151 4.489 4.640 -0.000 0.000 0.193 612 D C 2.457 178.581 176.300 -0.293 0.000 0.998 612 D CA 1.627 55.557 54.000 -0.115 0.000 0.836 612 D CB -0.177 40.658 40.800 0.059 0.000 0.951 612 D HN 0.221 nan 8.370 nan 0.000 0.449 613 S N -0.600 114.751 115.700 -0.581 0.000 2.368 613 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 613 S C 1.844 176.046 174.600 -0.663 0.000 1.030 613 S CA 1.250 58.814 58.200 -1.060 0.000 0.999 613 S CB -0.329 61.987 63.200 -1.472 0.000 0.844 613 S HN 0.229 nan 8.310 nan 0.000 0.459 614 N N 1.198 119.486 118.700 -0.687 0.000 2.069 614 N HA -0.084 4.656 4.740 -0.000 0.000 0.191 614 N C 1.843 176.929 175.510 -0.707 0.000 1.031 614 N CA 1.526 54.124 53.050 -0.753 0.000 0.852 614 N CB -1.033 36.831 38.487 -1.039 0.000 1.018 614 N HN 0.289 nan 8.380 nan 0.000 0.423 615 V N 1.480 120.994 119.914 -0.667 0.000 2.255 615 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 615 V C 2.590 178.535 176.094 -0.247 0.000 1.051 615 V CA 1.821 63.845 62.300 -0.459 0.000 1.018 615 V CB -0.466 31.152 31.823 -0.342 0.000 0.641 615 V HN 0.305 nan 8.190 nan 0.000 0.445 616 R N 0.460 120.831 120.500 -0.215 0.000 2.117 616 R HA -0.200 4.140 4.340 -0.000 0.000 0.243 616 R C 2.077 178.410 176.300 0.055 0.000 1.143 616 R CA 2.142 58.232 56.100 -0.017 0.000 0.968 616 R CB -0.370 29.946 30.300 0.027 0.000 0.863 616 R HN 0.541 nan 8.270 nan 0.000 0.444 617 N N 0.443 119.088 118.700 -0.093 0.000 2.188 617 N HA -0.158 4.582 4.740 -0.000 0.000 0.184 617 N C 1.555 177.053 175.510 -0.019 0.000 1.018 617 N CA 1.030 54.044 53.050 -0.059 0.000 0.858 617 N CB -0.274 38.126 38.487 -0.145 0.000 0.989 617 N HN 0.204 nan 8.380 nan 0.000 0.426 618 L N 0.150 121.336 121.223 -0.061 0.000 2.027 618 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 618 L C 2.149 179.077 176.870 0.098 0.000 1.074 618 L CA 1.450 56.278 54.840 -0.020 0.000 0.745 618 L CB -1.034 40.961 42.059 -0.107 0.000 0.898 618 L HN 0.104 nan 8.230 nan 0.000 0.433 619 Y N 1.160 121.491 120.300 0.052 0.000 2.040 619 Y HA -0.321 4.229 4.550 -0.000 0.000 0.275 619 Y C 2.364 178.378 175.900 0.189 0.000 1.171 619 Y CA 2.476 60.688 58.100 0.188 0.000 1.123 619 Y CB -0.379 38.240 38.460 0.265 0.000 0.963 619 Y HN 0.401 nan 8.280 nan 0.000 0.493 620 E N -0.158 120.152 120.200 0.182 0.000 2.472 620 E HA -0.167 4.182 4.350 -0.000 0.000 0.200 620 E C 1.963 178.554 176.600 -0.015 0.000 1.046 620 E CA 0.608 57.041 56.400 0.054 0.000 0.871 620 E CB -0.076 29.703 29.700 0.131 0.000 0.806 620 E HN 0.469 nan 8.360 nan 0.000 0.533 621 K N 0.812 121.207 120.400 -0.008 0.000 2.186 621 K HA -0.034 4.286 4.320 -0.000 0.000 0.202 621 K C 1.898 178.454 176.600 -0.074 0.000 1.052 621 K CA 0.418 56.693 56.287 -0.020 0.000 0.965 621 K CB 0.381 32.888 32.500 0.011 0.000 0.746 621 K HN -0.035 nan 8.250 nan 0.000 0.457 622 V N 1.715 121.557 119.914 -0.120 0.000 2.302 622 V HA -0.170 3.949 4.120 -0.000 0.000 0.243 622 V C 2.359 178.147 176.094 -0.510 0.000 1.036 622 V CA 1.676 63.811 62.300 -0.276 0.000 1.020 622 V CB -0.348 31.338 31.823 -0.229 0.000 0.657 622 V HN 0.367 nan 8.190 nan 0.000 0.453 623 K N 0.896 120.988 120.400 -0.513 0.000 2.127 623 K HA -0.257 4.063 4.320 -0.000 0.000 0.208 623 K C 2.156 178.598 176.600 -0.263 0.000 1.047 623 K CA 2.161 58.190 56.287 -0.429 0.000 0.927 623 K CB -0.284 32.123 32.500 -0.155 0.000 0.716 623 K HN 0.606 nan 8.250 nan 0.000 0.450 624 S N -0.420 115.176 115.700 -0.173 0.000 2.522 624 S HA -0.070 4.400 4.470 -0.000 0.000 0.227 624 S C 1.771 176.314 174.600 -0.094 0.000 0.986 624 S CA 0.426 58.569 58.200 -0.096 0.000 0.929 624 S CB 0.071 63.242 63.200 -0.047 0.000 0.769 624 S HN 0.408 nan 8.310 nan 0.000 0.529 625 Q N 0.740 120.442 119.800 -0.163 0.000 2.036 625 Q HA 0.143 4.483 4.340 -0.000 0.000 0.195 625 Q C 2.187 178.122 176.000 -0.108 0.000 0.971 625 Q CA 1.269 57.007 55.803 -0.109 0.000 0.826 625 Q CB -0.303 28.321 28.738 -0.190 0.000 0.896 625 Q HN 0.522 nan 8.270 nan 0.000 0.449 626 L N 0.371 121.372 121.223 -0.371 0.000 1.932 626 L HA -0.237 4.103 4.340 -0.000 0.000 0.217 626 L C 1.245 178.046 176.870 -0.114 0.000 1.077 626 L CA 1.525 56.163 54.840 -0.336 0.000 0.765 626 L CB -0.634 41.040 42.059 -0.641 0.000 0.888 626 L HN 0.281 nan 8.230 nan 0.000 0.433 627 K N -2.091 118.213 120.400 -0.159 0.000 6.728 627 K HA -0.242 4.078 4.320 -0.000 0.000 0.280 627 K C 1.269 177.832 176.600 -0.062 0.000 0.997 627 K CA 1.374 57.620 56.287 -0.069 0.000 0.998 627 K CB -1.294 31.199 32.500 -0.012 0.000 0.706 627 K HN 0.195 nan 8.250 nan 0.000 0.789 628 N N 1.322 120.013 118.700 -0.016 0.000 2.290 628 N HA -0.012 4.728 4.740 -0.000 0.000 0.179 628 N C 0.978 176.494 175.510 0.011 0.000 1.016 628 N CA 1.177 54.247 53.050 0.033 0.000 0.871 628 N CB -0.378 38.150 38.487 0.069 0.000 0.987 628 N HN 0.369 nan 8.380 nan 0.000 0.431 629 N N 0.945 119.625 118.700 -0.033 0.000 2.651 629 N HA 0.016 4.756 4.740 -0.000 0.000 0.193 629 N C 0.290 175.654 175.510 -0.244 0.000 1.149 629 N CA 0.098 53.108 53.050 -0.067 0.000 0.933 629 N CB 0.176 38.609 38.487 -0.090 0.000 0.974 629 N HN 0.189 nan 8.380 nan 0.000 0.448 630 A N 0.907 123.381 122.820 -0.578 0.000 2.586 630 A HA 0.446 4.766 4.320 -0.000 0.000 0.291 630 A C -1.524 175.627 177.584 -0.722 0.000 1.062 630 A CA -1.026 50.519 52.037 -0.820 0.000 0.666 630 A CB 1.233 19.846 19.000 -0.646 0.000 1.281 630 A HN 0.175 nan 8.150 nan 0.000 0.421 631 K N 0.834 120.902 120.400 -0.554 0.000 2.316 631 K HA 0.670 4.990 4.320 -0.000 0.000 0.251 631 K C -0.918 175.625 176.600 -0.096 0.000 0.934 631 K CA -0.567 55.585 56.287 -0.226 0.000 0.802 631 K CB 2.196 34.645 32.500 -0.086 0.000 1.171 631 K HN 0.583 nan 8.250 nan 0.000 0.426 632 E N 2.993 123.146 120.200 -0.078 0.000 2.265 632 E HA 0.052 4.402 4.350 -0.000 0.000 0.272 632 E C 0.048 176.566 176.600 -0.137 0.000 1.067 632 E CA 0.005 56.293 56.400 -0.187 0.000 0.900 632 E CB 0.550 30.156 29.700 -0.156 0.000 1.017 632 E HN 0.485 nan 8.360 nan 0.000 0.431 633 I N 1.363 121.840 120.570 -0.155 0.000 5.672 633 I HA 0.287 4.457 4.170 -0.000 0.000 0.229 633 I C 1.169 177.233 176.117 -0.089 0.000 0.911 633 I CA -0.115 61.135 61.300 -0.084 0.000 1.682 633 I CB 0.031 38.001 38.000 -0.051 0.000 1.427 633 I HN 0.477 nan 8.210 nan 0.000 0.459 634 G N -1.078 107.681 108.800 -0.068 0.000 2.766 634 G HA2 0.250 4.210 3.960 -0.000 0.000 0.288 634 G HA3 0.250 4.210 3.960 -0.000 0.000 0.288 634 G C -0.724 174.170 174.900 -0.010 0.000 1.408 634 G CA -0.433 44.639 45.100 -0.047 0.000 0.852 634 G HN 0.359 nan 8.290 nan 0.000 0.487 635 N N -0.547 118.173 118.700 0.034 0.000 2.693 635 N HA -0.231 4.509 4.740 -0.000 0.000 0.250 635 N C 1.369 176.947 175.510 0.112 0.000 1.033 635 N CA 1.991 55.095 53.050 0.090 0.000 0.747 635 N CB -0.875 37.680 38.487 0.113 0.000 0.964 635 N HN 2.094 nan 8.380 nan 0.000 0.540 636 G N -1.333 107.494 108.800 0.044 0.000 2.305 636 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.287 636 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.287 636 G C 0.284 175.286 174.900 0.170 0.000 1.036 636 G CA 0.499 45.656 45.100 0.096 0.000 0.887 636 G HN 0.579 nan 8.290 nan 0.000 0.505 637 C N -0.696 118.596 119.300 -0.014 0.000 2.435 637 C HA 0.838 5.298 4.460 -0.000 0.000 0.333 637 C C 0.220 175.058 174.990 -0.253 0.000 1.202 637 C CA -0.977 58.047 59.018 0.010 0.000 1.830 637 C CB 0.805 28.584 27.740 0.066 0.000 2.326 637 C HN 0.343 nan 8.230 nan 0.000 0.507 638 F N 1.108 121.049 119.950 -0.015 0.000 2.492 638 F HA 0.493 5.019 4.527 -0.000 0.000 0.327 638 F C 0.336 176.013 175.800 -0.204 0.000 1.079 638 F CA -0.547 57.347 58.000 -0.176 0.000 0.967 638 F CB 1.032 39.822 39.000 -0.350 0.000 1.169 638 F HN 0.526 nan 8.300 nan 0.000 0.472 639 E N 2.704 122.874 120.200 -0.051 0.000 2.114 639 E HA 0.345 4.694 4.350 -0.000 0.000 0.266 639 E C -1.226 175.322 176.600 -0.088 0.000 0.896 639 E CA -0.586 55.805 56.400 -0.015 0.000 0.750 639 E CB 0.774 30.498 29.700 0.040 0.000 1.121 639 E HN 0.431 nan 8.360 nan 0.000 0.413 640 F N 2.879 122.871 119.950 0.070 0.000 2.563 640 F HA 0.017 4.544 4.527 -0.000 0.000 0.363 640 F C 0.992 176.919 175.800 0.212 0.000 1.123 640 F CA 0.504 58.564 58.000 0.100 0.000 1.307 640 F CB 0.522 39.650 39.000 0.213 0.000 1.115 640 F HN 0.669 nan 8.300 nan 0.000 0.592 641 Y N 0.041 120.554 120.300 0.354 0.000 2.353 641 Y HA -0.078 4.472 4.550 -0.000 0.000 0.294 641 Y C 1.852 177.921 175.900 0.281 0.000 1.135 641 Y CA 0.299 58.533 58.100 0.223 0.000 1.176 641 Y CB 0.005 38.538 38.460 0.121 0.000 1.124 641 Y HN 0.620 nan 8.280 nan 0.000 0.537 642 H N -0.432 118.854 119.070 0.361 0.000 2.708 642 H HA 0.183 4.739 4.556 -0.000 0.000 0.309 642 H C -0.447 174.954 175.328 0.122 0.000 1.084 642 H CA -0.744 55.423 56.048 0.199 0.000 1.165 642 H CB -0.245 29.612 29.762 0.158 0.000 1.388 642 H HN -0.217 nan 8.280 nan 0.000 0.553 643 K N 1.530 122.092 120.400 0.269 0.000 4.292 643 K HA -0.217 4.102 4.320 -0.000 0.000 0.406 643 K C 0.267 176.730 176.600 -0.229 0.000 0.806 643 K CA 0.854 57.168 56.287 0.045 0.000 0.847 643 K CB -1.482 31.050 32.500 0.053 0.000 1.958 643 K HN 0.695 nan 8.250 nan 0.000 0.291 644 C N 1.733 120.762 119.300 -0.452 0.000 2.454 644 C HA 0.655 5.114 4.460 -0.000 0.000 0.336 644 C C 0.573 175.389 174.990 -0.291 0.000 1.189 644 C CA -1.102 57.627 59.018 -0.482 0.000 1.877 644 C CB 1.321 28.685 27.740 -0.628 0.000 2.348 644 C HN 0.804 nan 8.230 nan 0.000 0.508 645 D N 1.376 121.662 120.400 -0.191 0.000 2.478 645 D HA 0.191 4.831 4.640 -0.000 0.000 0.269 645 D C 0.379 176.649 176.300 -0.049 0.000 1.232 645 D CA -0.277 53.665 54.000 -0.097 0.000 1.059 645 D CB 0.093 40.847 40.800 -0.076 0.000 1.104 645 D HN 0.575 nan 8.370 nan 0.000 0.566 646 D N -0.766 119.634 120.400 -0.002 0.000 2.178 646 D HA -0.058 4.582 4.640 -0.000 0.000 0.201 646 D C 1.835 178.126 176.300 -0.015 0.000 0.980 646 D CA 1.921 55.938 54.000 0.028 0.000 0.842 646 D CB -0.442 40.382 40.800 0.040 0.000 0.948 646 D HN 0.518 nan 8.370 nan 0.000 0.472 647 A N -0.316 122.486 122.820 -0.030 0.000 2.015 647 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 647 A C 2.324 179.886 177.584 -0.037 0.000 1.163 647 A CA 1.081 53.095 52.037 -0.037 0.000 0.646 647 A CB -0.780 18.194 19.000 -0.043 0.000 0.806 647 A HN 0.434 nan 8.150 nan 0.000 0.448 648 C N -1.076 118.198 119.300 -0.043 0.000 2.519 648 C HA 0.071 4.531 4.460 -0.000 0.000 0.281 648 C C 2.661 177.671 174.990 0.034 0.000 1.331 648 C CA 1.085 60.095 59.018 -0.014 0.000 1.725 648 C CB -0.862 26.832 27.740 -0.077 0.000 2.079 648 C HN 0.574 nan 8.230 nan 0.000 0.496 649 M N 0.913 120.514 119.600 0.002 0.000 2.195 649 M HA -0.117 4.363 4.480 -0.000 0.000 0.260 649 M C 1.808 178.076 176.300 -0.054 0.000 1.066 649 M CA 1.591 56.904 55.300 0.021 0.000 1.089 649 M CB -1.586 31.050 32.600 0.060 0.000 1.377 649 M HN 0.460 nan 8.290 nan 0.000 0.411 650 E N 0.541 120.707 120.200 -0.058 0.000 2.478 650 E HA -0.062 4.288 4.350 -0.000 0.000 0.198 650 E C 1.733 178.305 176.600 -0.046 0.000 1.046 650 E CA 1.100 57.452 56.400 -0.079 0.000 0.870 650 E CB -0.063 29.599 29.700 -0.062 0.000 0.818 650 E HN 0.510 nan 8.360 nan 0.000 0.527 651 S N -1.927 113.778 115.700 0.008 0.000 2.503 651 S HA 0.057 4.527 4.470 -0.000 0.000 0.217 651 S C 1.743 176.388 174.600 0.075 0.000 0.999 651 S CA 0.367 58.601 58.200 0.057 0.000 0.914 651 S CB 0.181 63.444 63.200 0.106 0.000 0.782 651 S HN 0.083 nan 8.310 nan 0.000 0.520 652 V N 3.151 123.073 119.914 0.014 0.000 2.300 652 V HA 0.011 4.131 4.120 -0.000 0.000 0.241 652 V C 2.075 178.050 176.094 -0.199 0.000 1.034 652 V CA 1.517 63.762 62.300 -0.093 0.000 1.021 652 V CB -0.721 31.046 31.823 -0.094 0.000 0.662 652 V HN 0.611 nan 8.190 nan 0.000 0.458 653 R N 1.417 121.672 120.500 -0.409 0.000 4.160 653 R HA 0.110 4.449 4.340 -0.000 0.000 0.216 653 R C 0.819 177.005 176.300 -0.189 0.000 2.009 653 R CA 0.611 56.299 56.100 -0.687 0.000 1.664 653 R CB -0.591 29.014 30.300 -1.158 0.000 1.216 653 R HN 0.445 nan 8.270 nan 0.000 0.648 654 N N -0.679 117.979 118.700 -0.071 0.000 1.963 654 N HA 0.008 4.747 4.740 -0.000 0.000 0.244 654 N C 0.814 176.340 175.510 0.027 0.000 1.288 654 N CA 0.990 54.038 53.050 -0.002 0.000 0.800 654 N CB 1.179 39.658 38.487 -0.013 0.000 1.293 654 N HN 0.411 nan 8.380 nan 0.000 0.483 655 G N 0.456 109.272 108.800 0.027 0.000 2.176 655 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.232 655 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.232 655 G C 0.954 175.888 174.900 0.058 0.000 0.986 655 G CA 1.360 46.485 45.100 0.041 0.000 0.643 655 G HN 0.504 nan 8.290 nan 0.000 0.522 656 T N -2.558 112.033 114.554 0.061 0.000 2.671 656 T HA 0.107 4.457 4.350 -0.000 0.000 0.250 656 T C 1.632 176.403 174.700 0.117 0.000 1.068 656 T CA 1.666 63.800 62.100 0.057 0.000 1.177 656 T CB -0.368 68.514 68.868 0.024 0.000 0.876 656 T HN 1.356 nan 8.240 nan 0.000 0.405 657 Y N 2.612 122.892 120.300 -0.033 0.000 2.657 657 Y HA -0.448 4.102 4.550 -0.000 0.000 0.483 657 Y C -0.042 175.821 175.900 -0.061 0.000 1.002 657 Y CA 2.310 60.398 58.100 -0.021 0.000 3.149 657 Y CB -1.631 36.839 38.460 0.016 0.000 0.997 657 Y HN 0.699 nan 8.280 nan 0.000 0.589 658 D N -1.601 118.769 120.400 -0.050 0.000 6.041 658 D HA -0.152 4.488 4.640 -0.000 0.000 0.239 658 D C -1.129 174.983 176.300 -0.313 0.000 1.667 658 D CA 1.624 55.538 54.000 -0.144 0.000 1.478 658 D CB -1.167 39.540 40.800 -0.156 0.000 0.683 658 D HN 0.597 nan 8.370 nan 0.000 0.375 659 Y N -0.051 120.154 120.300 -0.159 0.000 2.349 659 Y HA 0.102 4.652 4.550 -0.000 0.000 0.294 659 Y C -2.323 173.570 175.900 -0.012 0.000 1.063 659 Y CA -1.617 56.397 58.100 -0.143 0.000 1.685 659 Y CB 0.514 38.783 38.460 -0.317 0.000 1.184 659 Y HN 0.224 nan 8.280 nan 0.000 0.442 660 P HA 0.000 nan 4.420 nan 0.000 0.216 660 P CA 0.000 63.156 63.100 0.093 0.000 0.800 660 P CB 0.000 31.741 31.700 0.068 0.000 0.726