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 2qih_1_A DATA FIRST_RESID 531 DATA SEQUENCE NTDRIATAEL GIAENKKDAQ IAKAQANENK DGIAKNQADI QLHDKKITNL DATA SEQUENCE GILHSMVARA VGNNTQGVAT NKADIAKNQA DIANNIKNIY ELAQQQDQHS DATA SEQUENCE SDIKTLAKVS AANTDRIAKN KAEADASFET LTKNQK 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 531 N HA 0.000 nan 4.740 nan 0.000 0.220 531 N C 0.000 175.510 175.510 -0.000 0.000 1.280 531 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 531 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 532 T N 1.473 116.027 114.554 -0.000 0.000 2.746 532 T HA -0.092 4.258 4.350 0.001 0.000 0.267 532 T C 0.767 175.467 174.700 -0.000 0.000 1.039 532 T CA 1.537 63.637 62.100 -0.000 0.000 1.142 532 T CB -0.044 68.824 68.868 -0.000 0.000 0.866 532 T HN 0.491 nan 8.240 nan 0.000 0.444 533 D N 0.827 121.227 120.400 -0.000 0.000 2.178 533 D HA -0.026 4.615 4.640 0.001 0.000 0.201 533 D C 2.343 178.642 176.300 -0.000 0.000 0.980 533 D CA 0.858 54.857 54.000 -0.000 0.000 0.842 533 D CB -0.182 40.618 40.800 -0.000 0.000 0.948 533 D HN 0.328 nan 8.370 nan 0.000 0.472 534 R N 0.042 120.542 120.500 -0.000 0.000 2.062 534 R HA 0.083 4.423 4.340 0.001 0.000 0.229 534 R C 2.492 178.792 176.300 -0.000 0.000 1.128 534 R CA 0.547 56.647 56.100 -0.000 0.000 0.960 534 R CB -0.219 30.081 30.300 -0.000 0.000 0.855 534 R HN 0.209 nan 8.270 nan 0.000 0.432 535 I N 0.887 121.457 120.570 -0.000 0.000 2.163 535 I HA -0.312 3.858 4.170 0.001 0.000 0.243 535 I C 2.632 178.749 176.117 -0.000 0.000 1.085 535 I CA 1.428 62.727 61.300 -0.000 0.000 1.347 535 I CB -0.529 37.471 38.000 -0.000 0.000 1.044 535 I HN 0.219 nan 8.210 nan 0.000 0.408 536 A N 0.491 123.311 122.820 -0.000 0.000 1.883 536 A HA -0.217 4.103 4.320 0.001 0.000 0.217 536 A C 2.390 179.974 177.584 -0.000 0.000 1.186 536 A CA 2.575 54.612 52.037 -0.000 0.000 0.624 536 A CB -1.149 17.851 19.000 -0.000 0.000 0.822 536 A HN 0.402 nan 8.150 nan 0.000 0.444 537 T N 0.232 114.786 114.554 -0.000 0.000 2.788 537 T HA 0.004 4.355 4.350 0.001 0.000 0.268 537 T C 2.187 176.887 174.700 -0.000 0.000 1.044 537 T CA 1.506 63.606 62.100 -0.000 0.000 1.139 537 T CB -0.417 68.451 68.868 -0.000 0.000 0.867 537 T HN 0.601 nan 8.240 nan 0.000 0.454 538 A N 1.684 124.503 122.820 -0.000 0.000 1.902 538 A HA -0.127 4.193 4.320 0.001 0.000 0.217 538 A C 2.187 179.771 177.584 -0.000 0.000 1.181 538 A CA 1.561 53.598 52.037 -0.000 0.000 0.623 538 A CB -0.519 18.481 19.000 -0.000 0.000 0.818 538 A HN 0.575 nan 8.150 nan 0.000 0.443 539 E N -0.432 119.768 120.200 -0.000 0.000 2.085 539 E HA -0.198 4.152 4.350 0.001 0.000 0.194 539 E C 1.804 178.404 176.600 -0.000 0.000 0.994 539 E CA 1.191 57.591 56.400 -0.000 0.000 0.801 539 E CB -0.282 29.418 29.700 -0.000 0.000 0.743 539 E HN 0.405 nan 8.360 nan 0.000 0.453 540 L N 0.388 121.610 121.223 -0.000 0.000 2.046 540 L HA -0.094 4.247 4.340 0.001 0.000 0.208 540 L C 2.462 179.332 176.870 -0.000 0.000 1.077 540 L CA 2.007 56.847 54.840 -0.000 0.000 0.747 540 L CB -1.448 40.611 42.059 -0.000 0.000 0.896 540 L HN 0.190 nan 8.230 nan 0.000 0.432 541 G N -0.712 108.088 108.800 -0.000 0.000 2.418 541 G HA2 -0.218 3.743 3.960 0.001 0.000 0.217 541 G HA3 -0.218 3.743 3.960 0.001 0.000 0.217 541 G C 1.743 176.643 174.900 -0.000 0.000 1.158 541 G CA 0.826 45.926 45.100 -0.000 0.000 0.771 541 G HN 0.383 nan 8.290 nan 0.000 0.545 542 I N 1.269 121.839 120.570 -0.000 0.000 2.252 542 I HA -0.116 4.055 4.170 0.001 0.000 0.245 542 I C 3.248 179.365 176.117 -0.000 0.000 1.102 542 I CA 0.905 62.205 61.300 -0.000 0.000 1.385 542 I CB -0.150 37.850 38.000 -0.000 0.000 1.064 542 I HN 0.234 nan 8.210 nan 0.000 0.414 543 A N 0.422 123.242 122.820 -0.000 0.000 1.930 543 A HA -0.209 4.112 4.320 0.001 0.000 0.217 543 A C 2.190 179.774 177.584 -0.000 0.000 1.175 543 A CA 1.565 53.601 52.037 -0.000 0.000 0.627 543 A CB -0.521 18.479 19.000 -0.000 0.000 0.815 543 A HN 0.424 nan 8.150 nan 0.000 0.443 544 E N -0.030 120.169 120.200 -0.000 0.000 2.051 544 E HA -0.186 4.164 4.350 0.001 0.000 0.192 544 E C 1.778 178.378 176.600 -0.000 0.000 0.991 544 E CA 1.241 57.641 56.400 -0.000 0.000 0.799 544 E CB -0.178 29.522 29.700 -0.000 0.000 0.748 544 E HN 0.533 nan 8.360 nan 0.000 0.449 545 N N 0.881 119.581 118.700 -0.000 0.000 2.142 545 N HA -0.162 4.578 4.740 0.001 0.000 0.186 545 N C 1.587 177.096 175.510 -0.001 0.000 1.023 545 N CA 0.927 53.976 53.050 -0.000 0.000 0.852 545 N CB -0.191 38.295 38.487 -0.000 0.000 0.998 545 N HN 0.105 nan 8.380 nan 0.000 0.424 546 K N 1.174 121.574 120.400 -0.001 0.000 2.020 546 K HA -0.203 4.117 4.320 0.001 0.000 0.212 546 K C 1.913 178.513 176.600 -0.001 0.000 1.050 546 K CA 1.576 57.863 56.287 -0.001 0.000 0.929 546 K CB -0.025 32.475 32.500 -0.001 0.000 0.714 546 K HN -0.138 nan 8.250 nan 0.000 0.443 547 K N 1.179 121.579 120.400 -0.001 0.000 2.097 547 K HA -0.137 4.183 4.320 0.001 0.000 0.206 547 K C 1.552 178.152 176.600 -0.001 0.000 1.049 547 K CA 2.031 58.318 56.287 -0.001 0.000 0.933 547 K CB -0.291 32.209 32.500 -0.001 0.000 0.717 547 K HN 0.257 nan 8.250 nan 0.000 0.442 548 D N 0.007 120.406 120.400 -0.001 0.000 2.117 548 D HA -0.103 4.537 4.640 0.001 0.000 0.198 548 D C 1.759 178.058 176.300 -0.001 0.000 0.982 548 D CA 1.490 55.490 54.000 -0.001 0.000 0.828 548 D CB -0.310 40.490 40.800 -0.001 0.000 0.967 548 D HN 0.307 nan 8.370 nan 0.000 0.464 549 A N 0.967 123.787 122.820 -0.001 0.000 1.917 549 A HA -0.286 4.034 4.320 0.001 0.000 0.219 549 A C 2.160 179.743 177.584 -0.001 0.000 1.182 549 A CA 1.817 53.854 52.037 -0.001 0.000 0.633 549 A CB -0.758 18.242 19.000 -0.001 0.000 0.819 549 A HN 0.242 nan 8.150 nan 0.000 0.448 550 Q N -0.706 119.094 119.800 -0.001 0.000 2.050 550 Q HA -0.132 4.209 4.340 0.001 0.000 0.202 550 Q C 2.072 178.071 176.000 -0.001 0.000 0.980 550 Q CA 1.645 57.447 55.803 -0.001 0.000 0.840 550 Q CB -0.335 28.402 28.738 -0.001 0.000 0.898 550 Q HN 0.764 nan 8.270 nan 0.000 0.424 551 I N 0.490 121.059 120.570 -0.001 0.000 2.118 551 I HA -0.353 3.817 4.170 0.001 0.000 0.241 551 I C 2.423 178.539 176.117 -0.001 0.000 1.070 551 I CA 1.223 62.522 61.300 -0.001 0.000 1.327 551 I CB -0.483 37.517 38.000 -0.001 0.000 1.034 551 I HN 0.207 nan 8.210 nan 0.000 0.405 552 A N 0.624 123.444 122.820 -0.001 0.000 1.883 552 A HA -0.254 4.067 4.320 0.001 0.000 0.217 552 A C 2.325 179.908 177.584 -0.001 0.000 1.186 552 A CA 1.895 53.932 52.037 -0.001 0.000 0.624 552 A CB -0.542 18.457 19.000 -0.001 0.000 0.822 552 A HN 0.346 nan 8.150 nan 0.000 0.444 553 K N -0.475 119.924 120.400 -0.001 0.000 2.097 553 K HA -0.058 4.262 4.320 0.001 0.000 0.206 553 K C 2.298 178.897 176.600 -0.002 0.000 1.049 553 K CA 1.113 57.399 56.287 -0.001 0.000 0.933 553 K CB -0.305 32.194 32.500 -0.001 0.000 0.717 553 K HN 0.460 nan 8.250 nan 0.000 0.442 554 A N 1.037 123.856 122.820 -0.002 0.000 1.898 554 A HA -0.220 4.100 4.320 0.001 0.000 0.216 554 A C 2.143 179.726 177.584 -0.002 0.000 1.181 554 A CA 1.478 53.514 52.037 -0.002 0.000 0.620 554 A CB -0.449 18.550 19.000 -0.001 0.000 0.819 554 A HN 0.215 nan 8.150 nan 0.000 0.442 555 Q N -0.000 119.799 119.800 -0.002 0.000 2.084 555 Q HA -0.038 4.303 4.340 0.001 0.000 0.202 555 Q C 2.013 178.012 176.000 -0.002 0.000 0.978 555 Q CA 2.165 57.967 55.803 -0.002 0.000 0.844 555 Q CB -0.605 28.133 28.738 -0.002 0.000 0.898 555 Q HN 0.551 nan 8.270 nan 0.000 0.426 556 A N 0.117 122.936 122.820 -0.002 0.000 1.930 556 A HA -0.196 4.125 4.320 0.001 0.000 0.217 556 A C 1.995 179.577 177.584 -0.003 0.000 1.175 556 A CA 1.663 53.698 52.037 -0.002 0.000 0.627 556 A CB -0.902 18.097 19.000 -0.002 0.000 0.815 556 A HN 0.575 nan 8.150 nan 0.000 0.443 557 N N -0.138 118.561 118.700 -0.003 0.000 2.120 557 N HA -0.163 4.578 4.740 0.001 0.000 0.188 557 N C 1.608 177.116 175.510 -0.003 0.000 1.024 557 N CA 1.892 54.940 53.050 -0.003 0.000 0.852 557 N CB -0.249 38.237 38.487 -0.003 0.000 1.003 557 N HN 0.624 nan 8.380 nan 0.000 0.424 558 E N -0.417 119.781 120.200 -0.003 0.000 2.077 558 E HA -0.145 4.205 4.350 0.001 0.000 0.193 558 E C 1.536 178.133 176.600 -0.004 0.000 0.989 558 E CA 1.007 57.405 56.400 -0.004 0.000 0.800 558 E CB -0.101 29.597 29.700 -0.003 0.000 0.746 558 E HN 0.418 nan 8.360 nan 0.000 0.452 559 N N 1.029 119.727 118.700 -0.004 0.000 2.069 559 N HA -0.189 4.551 4.740 0.001 0.000 0.191 559 N C 1.546 177.053 175.510 -0.005 0.000 1.031 559 N CA 0.966 54.013 53.050 -0.004 0.000 0.852 559 N CB -0.251 38.234 38.487 -0.003 0.000 1.018 559 N HN 0.098 nan 8.380 nan 0.000 0.423 560 K N 0.823 121.220 120.400 -0.005 0.000 2.074 560 K HA -0.182 4.138 4.320 0.001 0.000 0.209 560 K C 0.771 177.367 176.600 -0.007 0.000 1.048 560 K CA 1.636 57.919 56.287 -0.005 0.000 0.926 560 K CB -0.014 32.483 32.500 -0.005 0.000 0.713 560 K HN 0.100 nan 8.250 nan 0.000 0.444 561 D N -0.489 119.907 120.400 -0.007 0.000 2.117 561 D HA -0.102 4.539 4.640 0.001 0.000 0.198 561 D C 1.854 178.148 176.300 -0.010 0.000 0.982 561 D CA 1.408 55.403 54.000 -0.008 0.000 0.828 561 D CB -0.521 40.275 40.800 -0.007 0.000 0.967 561 D HN 0.482 nan 8.370 nan 0.000 0.464 562 G N 0.766 109.561 108.800 -0.009 0.000 2.422 562 G HA2 -0.198 3.763 3.960 0.001 0.000 0.218 562 G HA3 -0.198 3.763 3.960 0.001 0.000 0.218 562 G C 1.799 176.691 174.900 -0.013 0.000 1.146 562 G CA 0.312 45.406 45.100 -0.011 0.000 0.769 562 G HN 0.262 nan 8.290 nan 0.000 0.547 563 I N 1.322 121.885 120.570 -0.011 0.000 2.252 563 I HA -0.127 4.044 4.170 0.001 0.000 0.245 563 I C 3.259 179.367 176.117 -0.015 0.000 1.102 563 I CA 0.965 62.258 61.300 -0.012 0.000 1.385 563 I CB -0.182 37.813 38.000 -0.009 0.000 1.064 563 I HN 0.223 nan 8.210 nan 0.000 0.414 564 A N 0.563 123.374 122.820 -0.014 0.000 1.933 564 A HA -0.233 4.087 4.320 0.001 0.000 0.218 564 A C 2.420 179.990 177.584 -0.022 0.000 1.175 564 A CA 1.599 53.626 52.037 -0.016 0.000 0.628 564 A CB -0.468 18.524 19.000 -0.013 0.000 0.814 564 A HN 0.263 nan 8.150 nan 0.000 0.444 565 K N -0.052 120.334 120.400 -0.023 0.000 2.025 565 K HA -0.175 4.145 4.320 0.001 0.000 0.207 565 K C 1.610 178.184 176.600 -0.043 0.000 1.049 565 K CA 1.665 57.934 56.287 -0.030 0.000 0.933 565 K CB -0.400 32.085 32.500 -0.025 0.000 0.714 565 K HN 0.410 nan 8.250 nan 0.000 0.438 566 N N 1.506 120.183 118.700 -0.039 0.000 2.104 566 N HA -0.205 4.536 4.740 0.001 0.000 0.190 566 N C 1.822 177.297 175.510 -0.057 0.000 1.024 566 N CA 1.143 54.164 53.050 -0.049 0.000 0.853 566 N CB -0.347 38.122 38.487 -0.031 0.000 1.008 566 N HN 0.392 nan 8.380 nan 0.000 0.424 567 Q N 0.414 120.190 119.800 -0.040 0.000 2.061 567 Q HA -0.114 4.226 4.340 0.001 0.000 0.204 567 Q C 1.873 177.845 176.000 -0.047 0.000 0.984 567 Q CA 1.827 57.609 55.803 -0.035 0.000 0.846 567 Q CB -0.124 28.600 28.738 -0.023 0.000 0.902 567 Q HN 0.371 nan 8.270 nan 0.000 0.421 568 A N 1.036 123.827 122.820 -0.049 0.000 1.883 568 A HA -0.238 4.082 4.320 0.001 0.000 0.217 568 A C 1.691 179.223 177.584 -0.087 0.000 1.186 568 A CA 1.916 53.922 52.037 -0.052 0.000 0.624 568 A CB -0.719 18.256 19.000 -0.042 0.000 0.822 568 A HN 0.495 nan 8.150 nan 0.000 0.444 569 D N -0.091 120.231 120.400 -0.130 0.000 2.117 569 D HA -0.111 4.529 4.640 0.001 0.000 0.197 569 D C 1.810 177.892 176.300 -0.363 0.000 0.987 569 D CA 1.135 54.984 54.000 -0.252 0.000 0.829 569 D CB -0.362 40.279 40.800 -0.265 0.000 0.961 569 D HN 0.527 nan 8.370 nan 0.000 0.460 570 I N 0.697 121.140 120.570 -0.212 0.000 2.226 570 I HA -0.284 3.886 4.170 0.001 0.000 0.245 570 I C 2.431 178.526 176.117 -0.036 0.000 1.100 570 I CA 1.068 62.304 61.300 -0.106 0.000 1.374 570 I CB -0.145 37.833 38.000 -0.038 0.000 1.057 570 I HN -0.020 nan 8.210 nan 0.000 0.413 571 Q N -0.005 119.770 119.800 -0.042 0.000 2.096 571 Q HA -0.253 4.087 4.340 0.001 0.000 0.204 571 Q C 2.264 178.268 176.000 0.008 0.000 0.982 571 Q CA 1.574 57.371 55.803 -0.010 0.000 0.850 571 Q CB -0.266 28.463 28.738 -0.015 0.000 0.901 571 Q HN 0.370 nan 8.270 nan 0.000 0.422 572 L N 0.036 121.251 121.223 -0.013 0.000 2.046 572 L HA -0.191 4.149 4.340 0.001 0.000 0.208 572 L C 1.903 178.843 176.870 0.118 0.000 1.077 572 L CA 1.925 56.782 54.840 0.027 0.000 0.747 572 L CB -0.578 41.482 42.059 0.002 0.000 0.896 572 L HN 0.280 nan 8.230 nan 0.000 0.432 573 H N -1.385 117.686 119.070 0.001 0.000 2.353 573 H HA -0.222 4.335 4.556 0.001 0.000 0.298 573 H C 1.832 177.160 175.328 0.001 0.000 1.103 573 H CA 1.139 57.188 56.048 0.001 0.000 1.293 573 H CB 0.078 29.840 29.762 -0.000 0.000 1.372 573 H HN 0.466 nan 8.280 nan 0.000 0.501 574 D N 0.565 121.042 120.400 0.129 0.000 2.104 574 D HA -0.128 4.513 4.640 0.001 0.000 0.194 574 D C 1.961 178.290 176.300 0.049 0.000 0.994 574 D CA 1.290 55.331 54.000 0.068 0.000 0.830 574 D CB 0.100 40.927 40.800 0.045 0.000 0.959 574 D HN 0.213 nan 8.370 nan 0.000 0.452 575 K N -0.071 120.358 120.400 0.048 0.000 2.097 575 K HA -0.124 4.196 4.320 0.001 0.000 0.206 575 K C 2.178 178.799 176.600 0.035 0.000 1.049 575 K CA 0.976 57.285 56.287 0.036 0.000 0.933 575 K CB 0.018 32.537 32.500 0.031 0.000 0.717 575 K HN 0.137 nan 8.250 nan 0.000 0.442 576 K N 0.687 121.115 120.400 0.047 0.000 2.057 576 K HA -0.068 4.252 4.320 0.001 0.000 0.206 576 K C 2.120 178.727 176.600 0.012 0.000 1.050 576 K CA 1.147 57.451 56.287 0.030 0.000 0.935 576 K CB -0.103 32.418 32.500 0.034 0.000 0.715 576 K HN 0.084 nan 8.250 nan 0.000 0.439 577 I N 0.789 121.365 120.570 0.010 0.000 2.252 577 I HA -0.257 3.914 4.170 0.001 0.000 0.245 577 I C 2.183 178.304 176.117 0.007 0.000 1.102 577 I CA 1.210 62.508 61.300 -0.003 0.000 1.385 577 I CB -0.334 37.663 38.000 -0.004 0.000 1.064 577 I HN 0.171 nan 8.210 nan 0.000 0.414 578 T N 0.593 115.157 114.554 0.016 0.000 2.746 578 T HA -0.131 4.219 4.350 0.001 0.000 0.267 578 T C 1.721 176.432 174.700 0.020 0.000 1.039 578 T CA 1.347 63.458 62.100 0.017 0.000 1.142 578 T CB -0.262 68.617 68.868 0.018 0.000 0.866 578 T HN 0.268 nan 8.240 nan 0.000 0.444 579 N N 1.192 119.903 118.700 0.019 0.000 2.120 579 N HA 0.036 4.777 4.740 0.001 0.000 0.188 579 N C 1.822 177.346 175.510 0.024 0.000 1.024 579 N CA 0.799 53.861 53.050 0.020 0.000 0.852 579 N CB -0.537 37.961 38.487 0.018 0.000 1.003 579 N HN 0.339 nan 8.380 nan 0.000 0.424 580 L N 0.131 121.367 121.223 0.021 0.000 2.083 580 L HA -0.069 4.272 4.340 0.001 0.000 0.209 580 L C 2.392 179.295 176.870 0.054 0.000 1.083 580 L CA 1.225 56.083 54.840 0.029 0.000 0.752 580 L CB -0.839 41.226 42.059 0.010 0.000 0.899 580 L HN 0.209 nan 8.230 nan 0.000 0.433 581 G N 0.453 109.279 108.800 0.043 0.000 2.446 581 G HA2 -0.261 3.699 3.960 0.001 0.000 0.217 581 G HA3 -0.261 3.699 3.960 0.001 0.000 0.217 581 G C 1.571 176.523 174.900 0.085 0.000 1.168 581 G CA 0.945 46.083 45.100 0.063 0.000 0.771 581 G HN 0.293 nan 8.290 nan 0.000 0.551 582 I N 0.323 120.924 120.570 0.052 0.000 2.179 582 I HA -0.124 4.046 4.170 0.001 0.000 0.242 582 I C 2.761 178.897 176.117 0.032 0.000 1.088 582 I CA 0.681 62.003 61.300 0.037 0.000 1.357 582 I CB -0.246 37.767 38.000 0.022 0.000 1.051 582 I HN 0.131 nan 8.210 nan 0.000 0.409 583 L N -0.131 121.114 121.223 0.036 0.000 2.046 583 L HA -0.278 4.063 4.340 0.001 0.000 0.208 583 L C 2.740 179.624 176.870 0.024 0.000 1.077 583 L CA 1.676 56.531 54.840 0.025 0.000 0.747 583 L CB -0.965 41.112 42.059 0.029 0.000 0.896 583 L HN 0.348 nan 8.230 nan 0.000 0.432 584 H N -0.145 118.922 119.070 -0.004 0.000 2.319 584 H HA -0.163 4.394 4.556 0.001 0.000 0.299 584 H C 2.382 177.708 175.328 -0.003 0.000 1.092 584 H CA 2.037 58.083 56.048 -0.004 0.000 1.302 584 H CB -0.006 29.753 29.762 -0.005 0.000 1.373 584 H HN 0.140 nan 8.280 nan 0.000 0.497 585 S N 0.054 115.704 115.700 -0.083 0.000 2.370 585 S HA -0.205 4.265 4.470 0.001 0.000 0.226 585 S C 2.227 176.745 174.600 -0.137 0.000 1.033 585 S CA 1.605 59.736 58.200 -0.114 0.000 1.011 585 S CB -0.275 62.926 63.200 0.002 0.000 0.852 585 S HN 0.429 nan 8.310 nan 0.000 0.457 586 M N 1.020 120.567 119.600 -0.088 0.000 2.065 586 M HA -0.140 4.340 4.480 0.001 0.000 0.259 586 M C 2.379 178.621 176.300 -0.097 0.000 1.069 586 M CA 1.713 56.971 55.300 -0.071 0.000 1.110 586 M CB -0.867 31.709 32.600 -0.039 0.000 1.328 586 M HN 0.400 nan 8.290 nan 0.000 0.405 587 V N -1.735 118.104 119.914 -0.125 0.000 2.358 587 V HA -0.132 3.988 4.120 0.001 0.000 0.246 587 V C 2.432 178.434 176.094 -0.155 0.000 1.047 587 V CA 1.637 63.867 62.300 -0.117 0.000 1.035 587 V CB -1.875 29.897 31.823 -0.085 0.000 0.658 587 V HN 0.418 nan 8.190 nan 0.000 0.452 588 A N 1.107 123.758 122.820 -0.283 0.000 1.927 588 A HA -0.271 4.050 4.320 0.001 0.000 0.220 588 A C 2.421 179.933 177.584 -0.119 0.000 1.185 588 A CA 2.532 54.423 52.037 -0.242 0.000 0.639 588 A CB -0.648 18.137 19.000 -0.358 0.000 0.820 588 A HN 0.644 nan 8.150 nan 0.000 0.451 589 R N -0.772 119.665 120.500 -0.104 0.000 2.075 589 R HA 0.014 4.354 4.340 0.001 0.000 0.232 589 R C 2.530 178.802 176.300 -0.047 0.000 1.126 589 R CA 1.117 57.181 56.100 -0.060 0.000 0.963 589 R CB -0.468 29.802 30.300 -0.050 0.000 0.858 589 R HN 0.514 nan 8.270 nan 0.000 0.435 590 A N 0.858 123.647 122.820 -0.051 0.000 1.877 590 A HA -0.111 4.210 4.320 0.001 0.000 0.216 590 A C 2.372 179.936 177.584 -0.033 0.000 1.186 590 A CA 1.384 53.399 52.037 -0.037 0.000 0.620 590 A CB -0.603 18.376 19.000 -0.036 0.000 0.822 590 A HN 0.104 nan 8.150 nan 0.000 0.443 591 V N 0.126 120.016 119.914 -0.041 0.000 2.332 591 V HA -0.215 3.905 4.120 0.001 0.000 0.248 591 V C 2.840 178.920 176.094 -0.023 0.000 1.055 591 V CA 1.979 64.261 62.300 -0.030 0.000 1.038 591 V CB -1.601 30.202 31.823 -0.033 0.000 0.651 591 V HN 0.622 nan 8.190 nan 0.000 0.450 592 G N 0.218 109.001 108.800 -0.027 0.000 2.476 592 G HA2 -0.320 3.641 3.960 0.001 0.000 0.218 592 G HA3 -0.320 3.641 3.960 0.001 0.000 0.218 592 G C 1.446 176.338 174.900 -0.015 0.000 1.164 592 G CA 1.208 46.296 45.100 -0.019 0.000 0.768 592 G HN 0.526 nan 8.290 nan 0.000 0.560 593 N N 1.029 119.719 118.700 -0.017 0.000 2.142 593 N HA -0.066 4.674 4.740 0.001 0.000 0.186 593 N C 2.069 177.573 175.510 -0.011 0.000 1.023 593 N CA 0.912 53.954 53.050 -0.013 0.000 0.852 593 N CB -0.397 38.081 38.487 -0.014 0.000 0.998 593 N HN 0.192 nan 8.380 nan 0.000 0.424 594 N N 0.179 118.872 118.700 -0.012 0.000 2.142 594 N HA -0.060 4.681 4.740 0.001 0.000 0.186 594 N C 1.595 177.100 175.510 -0.007 0.000 1.023 594 N CA 1.131 54.176 53.050 -0.009 0.000 0.852 594 N CB -0.774 37.707 38.487 -0.010 0.000 0.998 594 N HN 0.223 nan 8.380 nan 0.000 0.424 595 T N 1.632 116.181 114.554 -0.007 0.000 2.684 595 T HA -0.145 4.205 4.350 0.001 0.000 0.267 595 T C 1.881 176.578 174.700 -0.004 0.000 1.036 595 T CA 1.187 63.284 62.100 -0.005 0.000 1.148 595 T CB -0.252 68.613 68.868 -0.004 0.000 0.863 595 T HN 0.359 nan 8.240 nan 0.000 0.436 596 Q N 0.199 119.996 119.800 -0.005 0.000 2.096 596 Q HA -0.073 4.268 4.340 0.001 0.000 0.204 596 Q C 2.742 178.739 176.000 -0.004 0.000 0.982 596 Q CA 1.469 57.269 55.803 -0.004 0.000 0.850 596 Q CB -0.468 28.267 28.738 -0.005 0.000 0.901 596 Q HN 0.617 nan 8.270 nan 0.000 0.422 597 G N -0.014 108.783 108.800 -0.005 0.000 2.394 597 G HA2 -0.177 3.784 3.960 0.001 0.000 0.215 597 G HA3 -0.177 3.784 3.960 0.001 0.000 0.215 597 G C 1.509 176.407 174.900 -0.003 0.000 1.165 597 G CA 0.640 45.738 45.100 -0.004 0.000 0.784 597 G HN 0.190 nan 8.290 nan 0.000 0.535 598 V N 1.657 121.569 119.914 -0.003 0.000 2.255 598 V HA -0.184 3.936 4.120 0.001 0.000 0.247 598 V C 3.342 179.435 176.094 -0.002 0.000 1.051 598 V CA 2.216 64.514 62.300 -0.003 0.000 1.018 598 V CB -0.906 30.915 31.823 -0.003 0.000 0.641 598 V HN 0.469 nan 8.190 nan 0.000 0.445 599 A N -0.661 122.157 122.820 -0.002 0.000 1.902 599 A HA -0.222 4.098 4.320 0.001 0.000 0.217 599 A C 2.396 179.979 177.584 -0.002 0.000 1.181 599 A CA 2.494 54.530 52.037 -0.002 0.000 0.623 599 A CB -1.026 17.973 19.000 -0.002 0.000 0.818 599 A HN 0.500 nan 8.150 nan 0.000 0.443 600 T N 0.804 115.357 114.554 -0.002 0.000 2.684 600 T HA -0.155 4.196 4.350 0.001 0.000 0.267 600 T C 1.877 176.576 174.700 -0.002 0.000 1.036 600 T CA 1.641 63.740 62.100 -0.002 0.000 1.148 600 T CB -0.452 68.415 68.868 -0.002 0.000 0.863 600 T HN 0.498 nan 8.240 nan 0.000 0.436 601 N N 0.898 119.596 118.700 -0.002 0.000 2.149 601 N HA -0.073 4.667 4.740 0.001 0.000 0.188 601 N C 1.760 177.269 175.510 -0.001 0.000 1.019 601 N CA 1.006 54.055 53.050 -0.002 0.000 0.857 601 N CB -0.286 38.200 38.487 -0.002 0.000 0.997 601 N HN 0.465 nan 8.380 nan 0.000 0.426 602 K N 0.744 121.143 120.400 -0.002 0.000 2.026 602 K HA -0.037 4.284 4.320 0.001 0.000 0.208 602 K C 1.905 178.504 176.600 -0.001 0.000 1.048 602 K CA 1.342 57.628 56.287 -0.001 0.000 0.929 602 K CB -0.114 32.385 32.500 -0.002 0.000 0.713 602 K HN 0.096 nan 8.250 nan 0.000 0.439 603 A N 1.498 124.317 122.820 -0.001 0.000 1.902 603 A HA -0.188 4.132 4.320 0.001 0.000 0.217 603 A C 1.670 179.253 177.584 -0.001 0.000 1.181 603 A CA 2.041 54.077 52.037 -0.001 0.000 0.623 603 A CB -0.612 18.388 19.000 -0.001 0.000 0.818 603 A HN 0.422 nan 8.150 nan 0.000 0.443 604 D N 0.012 120.411 120.400 -0.001 0.000 2.117 604 D HA -0.100 4.541 4.640 0.001 0.000 0.197 604 D C 1.817 178.117 176.300 -0.001 0.000 0.987 604 D CA 1.071 55.071 54.000 -0.001 0.000 0.829 604 D CB -0.367 40.433 40.800 -0.001 0.000 0.961 604 D HN 0.525 nan 8.370 nan 0.000 0.460 605 I N 1.107 121.677 120.570 -0.001 0.000 2.208 605 I HA -0.277 3.894 4.170 0.001 0.000 0.245 605 I C 2.439 178.555 176.117 -0.001 0.000 1.097 605 I CA 1.117 62.417 61.300 -0.001 0.000 1.363 605 I CB -0.223 37.777 38.000 -0.001 0.000 1.051 605 I HN -0.065 nan 8.210 nan 0.000 0.413 606 A N 0.841 123.660 122.820 -0.001 0.000 1.902 606 A HA -0.237 4.083 4.320 0.001 0.000 0.217 606 A C 2.304 179.887 177.584 -0.001 0.000 1.181 606 A CA 1.752 53.788 52.037 -0.002 0.000 0.623 606 A CB -0.456 18.543 19.000 -0.002 0.000 0.818 606 A HN 0.335 nan 8.150 nan 0.000 0.443 607 K N -0.292 120.108 120.400 -0.001 0.000 2.026 607 K HA -0.151 4.169 4.320 0.001 0.000 0.208 607 K C 1.885 178.485 176.600 0.000 0.000 1.048 607 K CA 1.485 57.772 56.287 -0.000 0.000 0.929 607 K CB -0.281 32.219 32.500 -0.000 0.000 0.713 607 K HN 0.382 nan 8.250 nan 0.000 0.439 608 N N 1.203 119.903 118.700 0.000 0.000 2.061 608 N HA -0.231 4.509 4.740 0.001 0.000 0.193 608 N C 1.807 177.317 175.510 0.000 0.000 1.030 608 N CA 1.330 54.381 53.050 0.001 0.000 0.856 608 N CB -0.305 38.182 38.487 0.001 0.000 1.023 608 N HN 0.267 nan 8.380 nan 0.000 0.424 609 Q N 0.030 119.829 119.800 -0.000 0.000 2.084 609 Q HA -0.046 4.295 4.340 0.001 0.000 0.202 609 Q C 1.840 177.840 176.000 -0.001 0.000 0.978 609 Q CA 1.662 57.465 55.803 -0.001 0.000 0.844 609 Q CB -0.106 28.631 28.738 -0.002 0.000 0.898 609 Q HN 0.417 nan 8.270 nan 0.000 0.426 610 A N 0.670 123.489 122.820 -0.001 0.000 1.930 610 A HA -0.198 4.122 4.320 0.001 0.000 0.217 610 A C 1.637 179.221 177.584 -0.000 0.000 1.175 610 A CA 1.715 53.751 52.037 -0.002 0.000 0.627 610 A CB -0.458 18.541 19.000 -0.002 0.000 0.815 610 A HN 0.415 nan 8.150 nan 0.000 0.443 611 D N 0.030 120.431 120.400 0.001 0.000 2.117 611 D HA -0.080 4.560 4.640 0.001 0.000 0.198 611 D C 1.869 178.172 176.300 0.004 0.000 0.982 611 D CA 1.026 55.028 54.000 0.003 0.000 0.828 611 D CB -0.323 40.479 40.800 0.003 0.000 0.967 611 D HN 0.504 nan 8.370 nan 0.000 0.464 612 I N 1.254 121.826 120.570 0.003 0.000 2.208 612 I HA -0.272 3.899 4.170 0.001 0.000 0.245 612 I C 2.464 178.584 176.117 0.005 0.000 1.097 612 I CA 1.066 62.369 61.300 0.005 0.000 1.363 612 I CB -0.201 37.801 38.000 0.003 0.000 1.051 612 I HN -0.077 nan 8.210 nan 0.000 0.413 613 A N 0.884 123.704 122.820 0.001 0.000 1.933 613 A HA -0.228 4.092 4.320 0.001 0.000 0.218 613 A C 2.048 179.633 177.584 0.001 0.000 1.175 613 A CA 1.998 54.033 52.037 -0.002 0.000 0.628 613 A CB -0.667 18.329 19.000 -0.007 0.000 0.814 613 A HN 0.410 nan 8.150 nan 0.000 0.444 614 N N 0.695 119.397 118.700 0.004 0.000 2.120 614 N HA -0.132 4.609 4.740 0.001 0.000 0.188 614 N C 1.412 176.931 175.510 0.015 0.000 1.024 614 N CA 1.517 54.571 53.050 0.008 0.000 0.852 614 N CB -0.555 37.936 38.487 0.007 0.000 1.003 614 N HN 0.482 nan 8.380 nan 0.000 0.424 615 N N 0.994 119.703 118.700 0.015 0.000 2.120 615 N HA -0.021 4.719 4.740 0.001 0.000 0.188 615 N C 1.891 177.418 175.510 0.029 0.000 1.024 615 N CA 0.452 53.514 53.050 0.020 0.000 0.852 615 N CB -0.362 38.134 38.487 0.015 0.000 1.003 615 N HN 0.294 nan 8.380 nan 0.000 0.424 616 I N 1.414 122.000 120.570 0.026 0.000 2.151 616 I HA -0.318 3.853 4.170 0.001 0.000 0.243 616 I C 2.136 178.293 176.117 0.066 0.000 1.080 616 I CA 1.310 62.633 61.300 0.038 0.000 1.339 616 I CB -0.149 37.862 38.000 0.020 0.000 1.039 616 I HN 0.142 nan 8.210 nan 0.000 0.409 617 K N 0.396 120.823 120.400 0.045 0.000 2.032 617 K HA -0.187 4.133 4.320 0.001 0.000 0.209 617 K C 1.895 178.563 176.600 0.114 0.000 1.048 617 K CA 1.581 57.907 56.287 0.066 0.000 0.927 617 K CB -0.347 32.171 32.500 0.030 0.000 0.712 617 K HN 0.323 nan 8.250 nan 0.000 0.441 618 N N 1.086 119.827 118.700 0.070 0.000 2.188 618 N HA -0.084 4.657 4.740 0.001 0.000 0.184 618 N C 1.872 177.413 175.510 0.051 0.000 1.018 618 N CA 0.970 54.053 53.050 0.055 0.000 0.858 618 N CB -0.188 38.318 38.487 0.032 0.000 0.989 618 N HN 0.184 nan 8.380 nan 0.000 0.426 619 I N -0.148 120.457 120.570 0.058 0.000 2.252 619 I HA -0.284 3.887 4.170 0.001 0.000 0.245 619 I C 2.185 178.330 176.117 0.047 0.000 1.102 619 I CA 0.892 62.217 61.300 0.041 0.000 1.385 619 I CB -0.285 37.741 38.000 0.043 0.000 1.064 619 I HN 0.082 nan 8.210 nan 0.000 0.414 620 Y N 2.023 122.316 120.300 -0.012 0.000 2.128 620 Y HA -0.347 4.203 4.550 0.001 0.000 0.284 620 Y C 2.524 178.412 175.900 -0.021 0.000 1.154 620 Y CA 2.217 60.308 58.100 -0.014 0.000 1.149 620 Y CB -0.161 38.291 38.460 -0.012 0.000 0.976 620 Y HN 0.129 nan 8.280 nan 0.000 0.505 621 E N 0.527 120.748 120.200 0.035 0.000 2.077 621 E HA -0.194 4.156 4.350 0.001 0.000 0.193 621 E C 2.068 178.588 176.600 -0.134 0.000 0.989 621 E CA 1.875 58.244 56.400 -0.052 0.000 0.800 621 E CB -0.644 29.087 29.700 0.053 0.000 0.746 621 E HN 0.630 nan 8.360 nan 0.000 0.452 622 L N -0.079 121.091 121.223 -0.089 0.000 2.012 622 L HA -0.201 4.139 4.340 0.001 0.000 0.210 622 L C 2.546 179.331 176.870 -0.142 0.000 1.073 622 L CA 1.283 56.067 54.840 -0.094 0.000 0.748 622 L CB -0.681 41.350 42.059 -0.048 0.000 0.891 622 L HN 0.253 nan 8.230 nan 0.000 0.431 623 A N -0.831 121.888 122.820 -0.168 0.000 1.908 623 A HA -0.259 4.061 4.320 0.001 0.000 0.218 623 A C 2.249 179.686 177.584 -0.245 0.000 1.181 623 A CA 1.559 53.481 52.037 -0.191 0.000 0.627 623 A CB -0.472 18.407 19.000 -0.203 0.000 0.818 623 A HN 0.429 nan 8.150 nan 0.000 0.445 624 Q N -0.490 119.100 119.800 -0.351 0.000 2.084 624 Q HA -0.231 4.110 4.340 0.001 0.000 0.202 624 Q C 2.245 178.109 176.000 -0.226 0.000 0.978 624 Q CA 1.989 57.608 55.803 -0.307 0.000 0.844 624 Q CB -0.381 28.152 28.738 -0.341 0.000 0.898 624 Q HN 0.850 nan 8.270 nan 0.000 0.426 625 Q N 0.197 119.854 119.800 -0.239 0.000 2.079 625 Q HA -0.216 4.125 4.340 0.001 0.000 0.200 625 Q C 2.126 177.871 176.000 -0.426 0.000 0.974 625 Q CA 1.470 57.076 55.803 -0.328 0.000 0.840 625 Q CB -0.116 28.438 28.738 -0.308 0.000 0.898 625 Q HN 0.334 nan 8.270 nan 0.000 0.430 626 Q N 1.612 121.257 119.800 -0.259 0.000 2.030 626 Q HA -0.238 4.102 4.340 0.001 0.000 0.204 626 Q C 1.180 177.127 176.000 -0.088 0.000 0.986 626 Q CA 2.224 57.944 55.803 -0.140 0.000 0.843 626 Q CB -0.297 28.398 28.738 -0.072 0.000 0.904 626 Q HN 0.242 nan 8.270 nan 0.000 0.420 627 D N -0.126 120.213 120.400 -0.103 0.000 2.116 627 D HA -0.205 4.435 4.640 0.001 0.000 0.193 627 D C 1.889 178.158 176.300 -0.051 0.000 0.998 627 D CA 1.681 55.640 54.000 -0.069 0.000 0.836 627 D CB -0.451 40.299 40.800 -0.083 0.000 0.951 627 D HN 0.408 nan 8.370 nan 0.000 0.449 628 Q N 0.274 120.019 119.800 -0.091 0.000 2.061 628 Q HA -0.173 4.167 4.340 0.001 0.000 0.204 628 Q C 1.910 177.940 176.000 0.049 0.000 0.984 628 Q CA 1.690 57.464 55.803 -0.050 0.000 0.846 628 Q CB -0.479 28.202 28.738 -0.094 0.000 0.902 628 Q HN 0.605 nan 8.270 nan 0.000 0.421 629 H N -1.244 117.812 119.070 -0.023 0.000 2.353 629 H HA -0.057 4.499 4.556 -0.000 0.000 0.300 629 H C 2.174 177.493 175.328 -0.016 0.000 1.090 629 H CA 0.857 56.894 56.048 -0.018 0.000 1.327 629 H CB 0.192 29.943 29.762 -0.019 0.000 1.383 629 H HN 0.226 nan 8.280 nan 0.000 0.508 630 S N 0.133 115.898 115.700 0.108 0.000 2.365 630 S HA -0.187 4.283 4.470 0.001 0.000 0.225 630 S C 2.374 176.995 174.600 0.035 0.000 1.039 630 S CA 1.417 59.647 58.200 0.050 0.000 1.033 630 S CB -0.185 63.029 63.200 0.023 0.000 0.887 630 S HN 0.349 nan 8.310 nan 0.000 0.447 631 S N 1.426 117.145 115.700 0.032 0.000 2.368 631 S HA -0.112 4.358 4.470 0.001 0.000 0.225 631 S C 1.548 176.165 174.600 0.027 0.000 1.030 631 S CA 1.205 59.419 58.200 0.023 0.000 0.999 631 S CB -0.470 62.739 63.200 0.015 0.000 0.844 631 S HN 0.464 nan 8.310 nan 0.000 0.459 632 D N 1.477 121.905 120.400 0.046 0.000 2.097 632 D HA -0.011 4.629 4.640 0.001 0.000 0.195 632 D C 1.875 178.184 176.300 0.015 0.000 0.989 632 D CA 0.822 54.844 54.000 0.037 0.000 0.827 632 D CB -0.410 40.426 40.800 0.061 0.000 0.966 632 D HN 0.340 nan 8.370 nan 0.000 0.456 633 I N 0.859 121.437 120.570 0.013 0.000 2.163 633 I HA -0.275 3.895 4.170 0.001 0.000 0.243 633 I C 2.265 178.383 176.117 0.001 0.000 1.085 633 I CA 1.221 62.520 61.300 -0.001 0.000 1.347 633 I CB -0.133 37.866 38.000 -0.001 0.000 1.044 633 I HN -0.055 nan 8.210 nan 0.000 0.408 634 K N 0.188 120.592 120.400 0.007 0.000 2.032 634 K HA -0.151 4.170 4.320 0.001 0.000 0.209 634 K C 2.103 178.705 176.600 0.003 0.000 1.048 634 K CA 1.983 58.273 56.287 0.005 0.000 0.927 634 K CB -0.397 32.107 32.500 0.006 0.000 0.712 634 K HN 0.292 nan 8.250 nan 0.000 0.441 635 T N 1.972 116.529 114.554 0.005 0.000 2.684 635 T HA -0.140 4.211 4.350 0.001 0.000 0.267 635 T C 1.820 176.521 174.700 0.001 0.000 1.036 635 T CA 1.178 63.280 62.100 0.004 0.000 1.148 635 T CB -0.205 68.667 68.868 0.006 0.000 0.863 635 T HN 0.117 nan 8.240 nan 0.000 0.436 636 L N 0.558 121.780 121.223 -0.001 0.000 2.056 636 L HA -0.056 4.284 4.340 0.001 0.000 0.207 636 L C 3.086 179.954 176.870 -0.004 0.000 1.078 636 L CA 1.135 55.972 54.840 -0.004 0.000 0.749 636 L CB -0.732 41.321 42.059 -0.009 0.000 0.901 636 L HN 0.255 nan 8.230 nan 0.000 0.433 637 A N 0.288 123.105 122.820 -0.004 0.000 1.908 637 A HA -0.224 4.097 4.320 0.001 0.000 0.218 637 A C 2.323 179.906 177.584 -0.002 0.000 1.181 637 A CA 1.669 53.704 52.037 -0.003 0.000 0.627 637 A CB -0.342 18.657 19.000 -0.003 0.000 0.818 637 A HN 0.326 nan 8.150 nan 0.000 0.445 638 K N -0.462 119.937 120.400 -0.001 0.000 2.057 638 K HA -0.075 4.245 4.320 0.001 0.000 0.207 638 K C 1.943 178.542 176.600 -0.001 0.000 1.049 638 K CA 1.422 57.709 56.287 -0.000 0.000 0.931 638 K CB -0.499 32.001 32.500 0.000 0.000 0.714 638 K HN 0.333 nan 8.250 nan 0.000 0.440 639 V N 2.010 121.923 119.914 -0.001 0.000 2.295 639 V HA -0.262 3.858 4.120 0.001 0.000 0.246 639 V C 2.602 178.695 176.094 -0.002 0.000 1.049 639 V CA 2.327 64.626 62.300 -0.001 0.000 1.024 639 V CB -0.612 31.210 31.823 -0.002 0.000 0.648 639 V HN 0.453 nan 8.190 nan 0.000 0.447 640 S N 0.827 116.525 115.700 -0.002 0.000 2.402 640 S HA -0.080 4.391 4.470 0.001 0.000 0.229 640 S C 2.039 176.638 174.600 -0.002 0.000 1.021 640 S CA 1.201 59.399 58.200 -0.003 0.000 0.974 640 S CB -0.420 62.778 63.200 -0.004 0.000 0.800 640 S HN 0.556 nan 8.310 nan 0.000 0.484 641 A N 1.941 124.760 122.820 -0.001 0.000 1.930 641 A HA 0.414 4.734 4.320 0.001 0.000 0.217 641 A C 2.507 180.090 177.584 -0.000 0.000 1.175 641 A CA 1.442 53.479 52.037 -0.001 0.000 0.627 641 A CB -1.352 17.647 19.000 -0.001 0.000 0.815 641 A HN 0.818 nan 8.150 nan 0.000 0.443 642 A N 0.367 123.187 122.820 -0.000 0.000 1.930 642 A HA -0.168 4.152 4.320 0.001 0.000 0.217 642 A C 1.918 179.502 177.584 -0.000 0.000 1.175 642 A CA 1.721 53.758 52.037 -0.000 0.000 0.627 642 A CB -0.566 18.433 19.000 -0.001 0.000 0.815 642 A HN 0.525 nan 8.150 nan 0.000 0.443 643 N N -0.062 118.638 118.700 -0.000 0.000 2.084 643 N HA -0.104 4.636 4.740 0.001 0.000 0.190 643 N C 1.768 177.279 175.510 0.001 0.000 1.030 643 N CA 1.945 54.995 53.050 0.000 0.000 0.849 643 N CB -0.969 37.518 38.487 0.000 0.000 1.012 643 N HN 0.471 nan 8.380 nan 0.000 0.423 644 T N 1.435 115.990 114.554 0.001 0.000 2.635 644 T HA -0.181 4.169 4.350 0.001 0.000 0.267 644 T C 1.500 176.201 174.700 0.002 0.000 1.040 644 T CA 1.381 63.482 62.100 0.002 0.000 1.156 644 T CB -0.460 68.409 68.868 0.001 0.000 0.863 644 T HN 0.295 nan 8.240 nan 0.000 0.430 645 D N 0.606 121.007 120.400 0.001 0.000 2.106 645 D HA -0.153 4.488 4.640 0.001 0.000 0.191 645 D C 2.417 178.718 176.300 0.002 0.000 0.997 645 D CA 1.381 55.382 54.000 0.001 0.000 0.834 645 D CB -0.097 40.703 40.800 0.001 0.000 0.956 645 D HN 0.158 nan 8.370 nan 0.000 0.448 646 R N 0.211 120.712 120.500 0.001 0.000 2.096 646 R HA -0.035 4.306 4.340 0.001 0.000 0.235 646 R C 2.611 178.913 176.300 0.003 0.000 1.127 646 R CA 0.801 56.901 56.100 0.001 0.000 0.968 646 R CB -0.432 29.868 30.300 -0.000 0.000 0.861 646 R HN 0.266 nan 8.270 nan 0.000 0.440 647 I N 0.073 120.646 120.570 0.004 0.000 2.163 647 I HA -0.316 3.854 4.170 0.001 0.000 0.243 647 I C 2.331 178.453 176.117 0.009 0.000 1.085 647 I CA 1.598 62.903 61.300 0.007 0.000 1.347 647 I CB -0.378 37.626 38.000 0.007 0.000 1.044 647 I HN 0.309 nan 8.210 nan 0.000 0.408 648 A N 0.278 123.103 122.820 0.008 0.000 1.897 648 A HA -0.217 4.103 4.320 0.001 0.000 0.215 648 A C 2.388 179.977 177.584 0.008 0.000 1.181 648 A CA 1.617 53.660 52.037 0.009 0.000 0.620 648 A CB -0.459 18.545 19.000 0.007 0.000 0.821 648 A HN 0.339 nan 8.150 nan 0.000 0.443 649 K N -0.253 120.150 120.400 0.005 0.000 2.002 649 K HA -0.206 4.115 4.320 0.001 0.000 0.209 649 K C 1.709 178.310 176.600 0.001 0.000 1.048 649 K CA 1.718 58.006 56.287 0.002 0.000 0.930 649 K CB -0.246 32.253 32.500 -0.001 0.000 0.714 649 K HN 0.396 nan 8.250 nan 0.000 0.438 650 N N 1.261 119.962 118.700 0.001 0.000 2.104 650 N HA -0.180 4.561 4.740 0.001 0.000 0.190 650 N C 1.596 177.110 175.510 0.006 0.000 1.024 650 N CA 1.174 54.223 53.050 -0.002 0.000 0.853 650 N CB -0.296 38.191 38.487 -0.001 0.000 1.008 650 N HN 0.145 nan 8.380 nan 0.000 0.424 651 K N 1.299 121.710 120.400 0.019 0.000 2.032 651 K HA 0.020 4.341 4.320 0.001 0.000 0.209 651 K C 1.772 178.394 176.600 0.037 0.000 1.048 651 K CA 1.495 57.803 56.287 0.036 0.000 0.927 651 K CB -0.720 31.800 32.500 0.035 0.000 0.712 651 K HN 0.127 nan 8.250 nan 0.000 0.441 652 A N 0.721 123.554 122.820 0.022 0.000 1.902 652 A HA -0.166 4.154 4.320 0.001 0.000 0.217 652 A C 1.998 179.588 177.584 0.009 0.000 1.181 652 A CA 1.838 53.887 52.037 0.020 0.000 0.623 652 A CB -0.578 18.430 19.000 0.012 0.000 0.818 652 A HN 0.528 nan 8.150 nan 0.000 0.443 653 E N -0.098 120.097 120.200 -0.007 0.000 2.085 653 E HA -0.143 4.207 4.350 0.001 0.000 0.194 653 E C 2.323 178.886 176.600 -0.062 0.000 0.994 653 E CA 1.030 57.411 56.400 -0.031 0.000 0.801 653 E CB -0.328 29.350 29.700 -0.037 0.000 0.743 653 E HN 0.621 nan 8.360 nan 0.000 0.453 654 A N 1.843 124.628 122.820 -0.058 0.000 1.877 654 A HA -0.242 4.078 4.320 0.001 0.000 0.216 654 A C 1.754 179.312 177.584 -0.044 0.000 1.186 654 A CA 1.901 53.856 52.037 -0.136 0.000 0.620 654 A CB -0.485 18.498 19.000 -0.028 0.000 0.822 654 A HN 0.094 nan 8.150 nan 0.000 0.443 655 D N 0.159 120.632 120.400 0.122 0.000 2.092 655 D HA -0.104 4.537 4.640 0.001 0.000 0.193 655 D C 2.257 178.630 176.300 0.121 0.000 0.994 655 D CA 1.746 55.865 54.000 0.198 0.000 0.828 655 D CB -0.610 40.264 40.800 0.123 0.000 0.963 655 D HN 0.418 nan 8.370 nan 0.000 0.450 656 A N 0.518 123.365 122.820 0.045 0.000 1.908 656 A HA -0.192 4.128 4.320 0.001 0.000 0.218 656 A C 2.437 180.022 177.584 0.001 0.000 1.181 656 A CA 2.152 54.203 52.037 0.022 0.000 0.627 656 A CB -0.590 18.412 19.000 0.002 0.000 0.818 656 A HN 0.197 nan 8.150 nan 0.000 0.445 657 S N -0.982 114.678 115.700 -0.067 0.000 2.371 657 S HA -0.044 4.426 4.470 0.001 0.000 0.224 657 S C 1.605 176.146 174.600 -0.099 0.000 1.029 657 S CA 1.197 59.320 58.200 -0.128 0.000 0.978 657 S CB -0.562 62.498 63.200 -0.233 0.000 0.833 657 S HN 0.592 nan 8.310 nan 0.000 0.466 658 F N 1.780 121.729 119.950 -0.001 0.000 2.161 658 F HA -0.148 4.379 4.527 0.000 0.000 0.300 658 F C 2.586 178.385 175.800 -0.001 0.000 1.089 658 F CA 1.292 59.292 58.000 -0.001 0.000 1.282 658 F CB -0.230 38.770 39.000 -0.001 0.000 1.010 658 F HN 0.256 nan 8.300 nan 0.000 0.485 659 E N 0.194 120.506 120.200 0.186 0.000 2.077 659 E HA -0.193 4.158 4.350 0.001 0.000 0.193 659 E C 1.937 178.579 176.600 0.069 0.000 0.989 659 E CA 2.011 58.474 56.400 0.104 0.000 0.800 659 E CB -0.147 29.595 29.700 0.071 0.000 0.746 659 E HN 0.247 nan 8.360 nan 0.000 0.452 660 T N 1.092 115.676 114.554 0.050 0.000 2.708 660 T HA -0.131 4.219 4.350 0.001 0.000 0.266 660 T C 1.861 176.583 174.700 0.037 0.000 1.037 660 T CA 1.388 63.506 62.100 0.030 0.000 1.146 660 T CB -0.231 68.643 68.868 0.009 0.000 0.865 660 T HN 0.142 nan 8.240 nan 0.000 0.435 661 L N 0.647 121.902 121.223 0.053 0.000 2.056 661 L HA -0.102 4.239 4.340 0.001 0.000 0.207 661 L C 2.971 179.880 176.870 0.066 0.000 1.078 661 L CA 1.163 56.039 54.840 0.060 0.000 0.749 661 L CB -1.101 41.008 42.059 0.084 0.000 0.901 661 L HN 0.281 nan 8.230 nan 0.000 0.433 662 T N -0.347 114.257 114.554 0.084 0.000 2.652 662 T HA -0.220 4.130 4.350 0.001 0.000 0.267 662 T C 1.892 176.615 174.700 0.037 0.000 1.039 662 T CA 1.317 63.452 62.100 0.058 0.000 1.153 662 T CB -0.145 68.756 68.868 0.056 0.000 0.863 662 T HN 0.253 nan 8.240 nan 0.000 0.428 663 K N 0.781 121.202 120.400 0.036 0.000 2.147 663 K HA -0.057 4.263 4.320 0.001 0.000 0.205 663 K C 2.150 178.762 176.600 0.020 0.000 1.049 663 K CA 0.975 57.277 56.287 0.024 0.000 0.936 663 K CB -0.156 32.357 32.500 0.022 0.000 0.722 663 K HN 0.215 nan 8.250 nan 0.000 0.446 664 N N 1.076 119.789 118.700 0.023 0.000 2.250 664 N HA -0.096 4.645 4.740 0.001 0.000 0.181 664 N C 1.727 177.247 175.510 0.017 0.000 1.017 664 N CA 0.922 53.982 53.050 0.018 0.000 0.866 664 N CB -0.029 38.469 38.487 0.018 0.000 0.985 664 N HN 0.265 nan 8.380 nan 0.000 0.429 665 Q N 0.563 120.376 119.800 0.021 0.000 2.050 665 Q HA -0.030 4.311 4.340 0.001 0.000 0.202 665 Q C 0.573 176.581 176.000 0.013 0.000 0.980 665 Q CA 1.074 56.888 55.803 0.018 0.000 0.840 665 Q CB 0.075 28.827 28.738 0.022 0.000 0.898 665 Q HN 0.348 nan 8.270 nan 0.000 0.424 666 K N 0.000 120.408 120.400 0.013 0.000 2.780 666 K HA 0.000 4.320 4.320 0.001 0.000 0.191 666 K CA 0.000 56.293 56.287 0.009 0.000 0.838 666 K CB 0.000 32.505 32.500 0.009 0.000 1.064 666 K HN 0.000 nan 8.250 nan 0.000 0.543