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_B DATA FIRST_RESID 531 DATA SEQUENCE NTDRIATAEL GIAENKKDAQ IAKAQANENK DGIAKNQADI QLHDKKITNL DATA SEQUENCE GILHSMVARA VGNNTQGVAT NKADIAKNQA DIANNIKNIY ELAQQQDQHS DATA SEQUENCE SDIKTLAKVS AANTDRIAKN KAEADASFET LTKNQKL 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 0.340 114.893 114.554 -0.000 0.000 2.881 532 T HA -0.100 4.250 4.350 -0.000 0.000 0.270 532 T C 1.147 175.847 174.700 -0.000 0.000 1.068 532 T CA 1.798 63.898 62.100 -0.000 0.000 1.131 532 T CB -0.353 68.514 68.868 -0.000 0.000 0.871 532 T HN 0.228 nan 8.240 nan 0.000 0.479 533 D N 0.680 121.080 120.400 -0.000 0.000 2.097 533 D HA -0.024 4.616 4.640 -0.000 0.000 0.197 533 D C 2.404 178.704 176.300 -0.000 0.000 0.984 533 D CA 1.059 55.059 54.000 -0.000 0.000 0.826 533 D CB -0.037 40.763 40.800 -0.000 0.000 0.973 533 D HN 0.387 nan 8.370 nan 0.000 0.460 534 R N 0.058 120.558 120.500 -0.000 0.000 2.081 534 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 534 R C 2.578 178.878 176.300 -0.000 0.000 1.131 534 R CA 1.100 57.200 56.100 -0.000 0.000 0.960 534 R CB -0.409 29.890 30.300 -0.000 0.000 0.856 534 R HN 0.298 nan 8.270 nan 0.000 0.436 535 I N 0.684 121.254 120.570 -0.000 0.000 2.226 535 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 535 I C 2.260 178.377 176.117 -0.000 0.000 1.100 535 I CA 1.611 62.911 61.300 -0.000 0.000 1.374 535 I CB -0.146 37.854 38.000 -0.000 0.000 1.057 535 I HN 0.131 nan 8.210 nan 0.000 0.413 536 A N 0.039 122.858 122.820 -0.000 0.000 1.877 536 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 536 A C 2.319 179.903 177.584 -0.000 0.000 1.186 536 A CA 2.509 54.546 52.037 -0.000 0.000 0.620 536 A CB -1.480 17.520 19.000 -0.000 0.000 0.822 536 A HN 0.507 nan 8.150 nan 0.000 0.443 537 T N 0.546 115.100 114.554 -0.000 0.000 2.665 537 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 537 T C 2.201 176.901 174.700 -0.000 0.000 1.035 537 T CA 1.892 63.992 62.100 -0.000 0.000 1.151 537 T CB -0.576 68.291 68.868 -0.000 0.000 0.862 537 T HN 0.640 nan 8.240 nan 0.000 0.438 538 A N 1.555 124.374 122.820 -0.000 0.000 1.883 538 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 538 A C 2.201 179.785 177.584 -0.000 0.000 1.186 538 A CA 1.982 54.019 52.037 -0.000 0.000 0.624 538 A CB -0.678 18.322 19.000 -0.000 0.000 0.822 538 A HN 0.608 nan 8.150 nan 0.000 0.444 539 E N -0.238 119.962 120.200 -0.000 0.000 2.110 539 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 539 E C 1.946 178.546 176.600 -0.000 0.000 0.988 539 E CA 1.185 57.585 56.400 -0.000 0.000 0.804 539 E CB -0.270 29.430 29.700 -0.000 0.000 0.745 539 E HN 0.635 nan 8.360 nan 0.000 0.458 540 L N 0.027 121.250 121.223 -0.000 0.000 2.093 540 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 540 L C 2.573 179.443 176.870 -0.000 0.000 1.085 540 L CA 1.057 55.897 54.840 -0.000 0.000 0.755 540 L CB -0.733 41.326 42.059 -0.000 0.000 0.904 540 L HN 0.259 nan 8.230 nan 0.000 0.435 541 G N 0.605 109.404 108.800 -0.000 0.000 2.440 541 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 541 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 541 G C 1.585 176.485 174.900 -0.000 0.000 1.154 541 G CA 0.707 45.807 45.100 -0.000 0.000 0.767 541 G HN 0.279 nan 8.290 nan 0.000 0.552 542 I N 1.281 121.850 120.570 -0.000 0.000 2.252 542 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 542 I C 3.269 179.385 176.117 -0.000 0.000 1.102 542 I CA 0.895 62.195 61.300 -0.000 0.000 1.385 542 I CB -0.184 37.815 38.000 -0.000 0.000 1.064 542 I HN 0.239 nan 8.210 nan 0.000 0.414 543 A N 0.554 123.374 122.820 -0.000 0.000 1.902 543 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 543 A C 2.215 179.798 177.584 -0.000 0.000 1.181 543 A CA 1.665 53.702 52.037 -0.000 0.000 0.623 543 A CB -0.552 18.448 19.000 -0.000 0.000 0.818 543 A HN 0.444 nan 8.150 nan 0.000 0.443 544 E N -0.127 120.073 120.200 -0.000 0.000 2.072 544 E HA -0.174 4.175 4.350 -0.000 0.000 0.191 544 E C 1.737 178.337 176.600 -0.000 0.000 0.985 544 E CA 1.090 57.489 56.400 -0.000 0.000 0.801 544 E CB -0.233 29.466 29.700 -0.000 0.000 0.750 544 E HN 0.520 nan 8.360 nan 0.000 0.452 545 N N 1.130 119.830 118.700 -0.000 0.000 2.166 545 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 545 N C 1.603 177.113 175.510 -0.001 0.000 1.019 545 N CA 0.995 54.045 53.050 -0.000 0.000 0.856 545 N CB -0.166 38.321 38.487 -0.000 0.000 0.993 545 N HN 0.140 nan 8.380 nan 0.000 0.426 546 K N 1.037 121.436 120.400 -0.001 0.000 2.025 546 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 546 K C 1.870 178.470 176.600 -0.001 0.000 1.049 546 K CA 1.023 57.310 56.287 -0.001 0.000 0.933 546 K CB 0.104 32.604 32.500 -0.001 0.000 0.714 546 K HN -0.127 nan 8.250 nan 0.000 0.438 547 K N 0.996 121.396 120.400 -0.001 0.000 2.057 547 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 547 K C 1.652 178.252 176.600 -0.001 0.000 1.049 547 K CA 1.617 57.903 56.287 -0.001 0.000 0.931 547 K CB -0.238 32.261 32.500 -0.001 0.000 0.714 547 K HN 0.281 nan 8.250 nan 0.000 0.440 548 D N 0.256 120.656 120.400 -0.001 0.000 2.117 548 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 548 D C 1.731 178.031 176.300 -0.001 0.000 0.987 548 D CA 1.188 55.188 54.000 -0.001 0.000 0.829 548 D CB 0.001 40.800 40.800 -0.001 0.000 0.961 548 D HN 0.197 nan 8.370 nan 0.000 0.460 549 A N 0.913 123.733 122.820 -0.001 0.000 1.877 549 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 549 A C 2.151 179.734 177.584 -0.001 0.000 1.186 549 A CA 1.770 53.806 52.037 -0.001 0.000 0.620 549 A CB -0.732 18.268 19.000 -0.001 0.000 0.822 549 A HN 0.231 nan 8.150 nan 0.000 0.443 550 Q N -0.447 119.352 119.800 -0.001 0.000 2.061 550 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 550 Q C 2.009 178.008 176.000 -0.001 0.000 0.984 550 Q CA 1.828 57.631 55.803 -0.001 0.000 0.846 550 Q CB -0.265 28.473 28.738 -0.001 0.000 0.902 550 Q HN 0.723 nan 8.270 nan 0.000 0.421 551 I N 0.531 121.100 120.570 -0.001 0.000 2.163 551 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 551 I C 2.429 178.545 176.117 -0.001 0.000 1.085 551 I CA 1.187 62.487 61.300 -0.001 0.000 1.347 551 I CB -0.390 37.609 38.000 -0.001 0.000 1.044 551 I HN 0.265 nan 8.210 nan 0.000 0.408 552 A N 0.532 123.351 122.820 -0.001 0.000 1.898 552 A HA -0.197 4.122 4.320 -0.000 0.000 0.216 552 A C 2.318 179.901 177.584 -0.001 0.000 1.181 552 A CA 1.486 53.522 52.037 -0.001 0.000 0.620 552 A CB -0.427 18.573 19.000 -0.001 0.000 0.819 552 A HN 0.290 nan 8.150 nan 0.000 0.442 553 K N -0.237 120.162 120.400 -0.001 0.000 2.063 553 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 553 K C 2.302 178.901 176.600 -0.002 0.000 1.048 553 K CA 1.198 57.484 56.287 -0.001 0.000 0.928 553 K CB -0.342 32.157 32.500 -0.001 0.000 0.713 553 K HN 0.448 nan 8.250 nan 0.000 0.442 554 A N 1.121 123.940 122.820 -0.002 0.000 1.902 554 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 554 A C 2.148 179.731 177.584 -0.002 0.000 1.181 554 A CA 1.688 53.724 52.037 -0.002 0.000 0.623 554 A CB -0.486 18.513 19.000 -0.001 0.000 0.818 554 A HN 0.241 nan 8.150 nan 0.000 0.443 555 Q N -0.230 119.569 119.800 -0.002 0.000 2.119 555 Q HA 0.043 4.383 4.340 -0.000 0.000 0.201 555 Q C 2.005 178.004 176.000 -0.002 0.000 0.972 555 Q CA 1.952 57.754 55.803 -0.002 0.000 0.847 555 Q CB -0.605 28.132 28.738 -0.002 0.000 0.903 555 Q HN 0.546 nan 8.270 nan 0.000 0.433 556 A N 0.242 123.061 122.820 -0.002 0.000 1.972 556 A HA -0.217 4.102 4.320 -0.000 0.000 0.219 556 A C 1.932 179.514 177.584 -0.003 0.000 1.169 556 A CA 1.683 53.718 52.037 -0.002 0.000 0.635 556 A CB -0.953 18.046 19.000 -0.002 0.000 0.810 556 A HN 0.639 nan 8.150 nan 0.000 0.446 557 N N -0.366 118.332 118.700 -0.003 0.000 2.106 557 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 557 N C 1.672 177.180 175.510 -0.003 0.000 1.029 557 N CA 1.738 54.786 53.050 -0.003 0.000 0.848 557 N CB -0.279 38.207 38.487 -0.003 0.000 1.007 557 N HN 0.584 nan 8.380 nan 0.000 0.423 558 E N -0.313 119.885 120.200 -0.003 0.000 2.058 558 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 558 E C 1.549 178.146 176.600 -0.004 0.000 0.997 558 E CA 1.129 57.526 56.400 -0.004 0.000 0.801 558 E CB -0.125 29.573 29.700 -0.003 0.000 0.746 558 E HN 0.463 nan 8.360 nan 0.000 0.450 559 N N 0.968 119.666 118.700 -0.004 0.000 2.069 559 N HA -0.207 4.533 4.740 -0.000 0.000 0.191 559 N C 1.611 177.118 175.510 -0.005 0.000 1.031 559 N CA 1.104 54.152 53.050 -0.004 0.000 0.852 559 N CB -0.331 38.154 38.487 -0.004 0.000 1.018 559 N HN 0.142 nan 8.380 nan 0.000 0.423 560 K N 0.847 121.244 120.400 -0.005 0.000 2.044 560 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 560 K C 0.871 177.467 176.600 -0.007 0.000 1.049 560 K CA 1.748 58.031 56.287 -0.006 0.000 0.927 560 K CB -0.038 32.459 32.500 -0.005 0.000 0.713 560 K HN 0.032 nan 8.250 nan 0.000 0.443 561 D N -0.284 120.112 120.400 -0.007 0.000 2.117 561 D HA -0.101 4.539 4.640 -0.000 0.000 0.197 561 D C 1.863 178.157 176.300 -0.010 0.000 0.987 561 D CA 1.440 55.435 54.000 -0.008 0.000 0.829 561 D CB -0.529 40.267 40.800 -0.007 0.000 0.961 561 D HN 0.509 nan 8.370 nan 0.000 0.460 562 G N 0.625 109.420 108.800 -0.009 0.000 2.402 562 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 562 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 562 G C 1.786 176.678 174.900 -0.013 0.000 1.162 562 G CA 0.300 45.394 45.100 -0.010 0.000 0.777 562 G HN 0.263 nan 8.290 nan 0.000 0.539 563 I N 1.409 121.972 120.570 -0.011 0.000 2.226 563 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 563 I C 3.286 179.394 176.117 -0.016 0.000 1.100 563 I CA 0.954 62.246 61.300 -0.012 0.000 1.374 563 I CB -0.204 37.791 38.000 -0.009 0.000 1.057 563 I HN 0.230 nan 8.210 nan 0.000 0.413 564 A N 0.897 123.708 122.820 -0.014 0.000 1.908 564 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 564 A C 2.271 179.842 177.584 -0.022 0.000 1.181 564 A CA 2.253 54.280 52.037 -0.016 0.000 0.627 564 A CB -0.490 18.502 19.000 -0.013 0.000 0.818 564 A HN 0.305 nan 8.150 nan 0.000 0.445 565 K N 0.548 120.935 120.400 -0.023 0.000 2.026 565 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 565 K C 1.610 178.185 176.600 -0.042 0.000 1.048 565 K CA 1.997 58.266 56.287 -0.030 0.000 0.929 565 K CB -0.486 32.000 32.500 -0.024 0.000 0.713 565 K HN 0.415 nan 8.250 nan 0.000 0.439 566 N N 0.874 119.552 118.700 -0.037 0.000 2.149 566 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 566 N C 1.700 177.176 175.510 -0.057 0.000 1.019 566 N CA 1.332 54.354 53.050 -0.048 0.000 0.857 566 N CB -0.269 38.200 38.487 -0.031 0.000 0.997 566 N HN 0.498 nan 8.380 nan 0.000 0.426 567 Q N 0.383 120.159 119.800 -0.041 0.000 2.084 567 Q HA -0.050 4.290 4.340 -0.000 0.000 0.202 567 Q C 1.859 177.831 176.000 -0.048 0.000 0.978 567 Q CA 1.511 57.291 55.803 -0.037 0.000 0.844 567 Q CB -0.056 28.668 28.738 -0.024 0.000 0.898 567 Q HN 0.352 nan 8.270 nan 0.000 0.426 568 A N 1.191 123.982 122.820 -0.049 0.000 1.877 568 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 568 A C 1.675 179.205 177.584 -0.089 0.000 1.186 568 A CA 1.867 53.872 52.037 -0.053 0.000 0.620 568 A CB -0.743 18.231 19.000 -0.044 0.000 0.822 568 A HN 0.474 nan 8.150 nan 0.000 0.443 569 D N 0.006 120.329 120.400 -0.128 0.000 2.123 569 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 569 D C 1.782 177.870 176.300 -0.354 0.000 0.992 569 D CA 1.254 55.105 54.000 -0.248 0.000 0.833 569 D CB -0.378 40.272 40.800 -0.250 0.000 0.954 569 D HN 0.542 nan 8.370 nan 0.000 0.455 570 I N 0.547 120.993 120.570 -0.206 0.000 2.252 570 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 570 I C 2.421 178.509 176.117 -0.047 0.000 1.102 570 I CA 1.041 62.271 61.300 -0.117 0.000 1.385 570 I CB -0.170 37.803 38.000 -0.045 0.000 1.064 570 I HN -0.030 nan 8.210 nan 0.000 0.414 571 Q N 0.076 119.849 119.800 -0.045 0.000 2.050 571 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 571 Q C 2.271 178.273 176.000 0.004 0.000 0.980 571 Q CA 1.499 57.294 55.803 -0.013 0.000 0.840 571 Q CB -0.284 28.444 28.738 -0.016 0.000 0.898 571 Q HN 0.344 nan 8.270 nan 0.000 0.424 572 L N 0.256 121.468 121.223 -0.018 0.000 2.042 572 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 572 L C 1.899 178.836 176.870 0.111 0.000 1.076 572 L CA 1.988 56.841 54.840 0.022 0.000 0.749 572 L CB -0.583 41.474 42.059 -0.003 0.000 0.893 572 L HN 0.305 nan 8.230 nan 0.000 0.432 573 H N -1.833 117.237 119.070 0.001 0.000 2.387 573 H HA -0.176 4.380 4.556 -0.000 0.000 0.299 573 H C 1.788 177.116 175.328 0.001 0.000 1.090 573 H CA 0.872 56.920 56.048 0.001 0.000 1.332 573 H CB 0.191 29.953 29.762 -0.000 0.000 1.386 573 H HN 0.446 nan 8.280 nan 0.000 0.516 574 D N 0.763 121.241 120.400 0.130 0.000 2.104 574 D HA -0.130 4.510 4.640 -0.000 0.000 0.194 574 D C 1.935 178.265 176.300 0.050 0.000 0.994 574 D CA 1.267 55.309 54.000 0.069 0.000 0.830 574 D CB 0.110 40.936 40.800 0.043 0.000 0.959 574 D HN 0.193 nan 8.370 nan 0.000 0.452 575 K N -0.094 120.335 120.400 0.049 0.000 2.063 575 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 575 K C 2.192 178.814 176.600 0.036 0.000 1.048 575 K CA 1.072 57.381 56.287 0.037 0.000 0.928 575 K CB 0.013 32.533 32.500 0.032 0.000 0.713 575 K HN 0.123 nan 8.250 nan 0.000 0.442 576 K N 0.596 121.025 120.400 0.048 0.000 2.062 576 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 576 K C 2.111 178.719 176.600 0.013 0.000 1.051 576 K CA 1.023 57.328 56.287 0.031 0.000 0.941 576 K CB -0.064 32.456 32.500 0.034 0.000 0.719 576 K HN 0.076 nan 8.250 nan 0.000 0.440 577 I N 0.837 121.415 120.570 0.013 0.000 2.179 577 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 577 I C 2.166 178.288 176.117 0.008 0.000 1.088 577 I CA 1.355 62.656 61.300 0.000 0.000 1.357 577 I CB -0.491 37.509 38.000 0.001 0.000 1.051 577 I HN 0.169 nan 8.210 nan 0.000 0.409 578 T N 0.392 114.955 114.554 0.016 0.000 2.720 578 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 578 T C 1.795 176.508 174.700 0.020 0.000 1.037 578 T CA 1.729 63.839 62.100 0.017 0.000 1.144 578 T CB -0.544 68.335 68.868 0.018 0.000 0.864 578 T HN 0.420 nan 8.240 nan 0.000 0.444 579 N N 0.885 119.597 118.700 0.020 0.000 2.069 579 N HA -0.086 4.654 4.740 -0.000 0.000 0.191 579 N C 1.985 177.510 175.510 0.025 0.000 1.031 579 N CA 1.154 54.216 53.050 0.020 0.000 0.852 579 N CB -0.231 38.267 38.487 0.018 0.000 1.018 579 N HN 0.346 nan 8.380 nan 0.000 0.423 580 L N 0.577 121.813 121.223 0.022 0.000 2.079 580 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 580 L C 2.644 179.549 176.870 0.057 0.000 1.081 580 L CA 1.441 56.299 54.840 0.030 0.000 0.752 580 L CB -0.850 41.215 42.059 0.010 0.000 0.896 580 L HN 0.303 nan 8.230 nan 0.000 0.433 581 G N 0.254 109.081 108.800 0.045 0.000 2.446 581 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 581 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 581 G C 1.557 176.515 174.900 0.097 0.000 1.168 581 G CA 0.862 46.003 45.100 0.067 0.000 0.771 581 G HN 0.316 nan 8.290 nan 0.000 0.551 582 I N 0.326 120.930 120.570 0.057 0.000 2.252 582 I HA -0.104 4.066 4.170 -0.000 0.000 0.245 582 I C 2.712 178.850 176.117 0.034 0.000 1.102 582 I CA 0.564 61.889 61.300 0.041 0.000 1.385 582 I CB -0.233 37.782 38.000 0.025 0.000 1.064 582 I HN 0.129 nan 8.210 nan 0.000 0.414 583 L N -0.013 121.233 121.223 0.040 0.000 2.046 583 L HA -0.271 4.069 4.340 -0.000 0.000 0.208 583 L C 2.745 179.630 176.870 0.025 0.000 1.077 583 L CA 1.644 56.500 54.840 0.027 0.000 0.747 583 L CB -0.935 41.142 42.059 0.029 0.000 0.896 583 L HN 0.334 nan 8.230 nan 0.000 0.432 584 H N -0.194 118.874 119.070 -0.003 0.000 2.289 584 H HA -0.178 4.378 4.556 -0.000 0.000 0.296 584 H C 2.389 177.715 175.328 -0.003 0.000 1.091 584 H CA 2.101 58.147 56.048 -0.004 0.000 1.274 584 H CB -0.045 29.715 29.762 -0.004 0.000 1.364 584 H HN 0.125 nan 8.280 nan 0.000 0.490 585 S N -0.175 115.462 115.700 -0.104 0.000 2.383 585 S HA -0.182 4.288 4.470 -0.000 0.000 0.229 585 S C 2.195 176.721 174.600 -0.124 0.000 1.030 585 S CA 1.561 59.693 58.200 -0.113 0.000 1.002 585 S CB -0.242 62.961 63.200 0.005 0.000 0.829 585 S HN 0.437 nan 8.310 nan 0.000 0.467 586 M N 0.356 119.905 119.600 -0.085 0.000 2.099 586 M HA -0.081 4.399 4.480 -0.000 0.000 0.262 586 M C 2.126 178.372 176.300 -0.089 0.000 1.067 586 M CA 1.163 56.423 55.300 -0.066 0.000 1.124 586 M CB -0.516 32.062 32.600 -0.036 0.000 1.353 586 M HN 0.146 nan 8.290 nan 0.000 0.410 587 V N 0.372 120.214 119.914 -0.120 0.000 2.295 587 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 587 V C 2.636 178.642 176.094 -0.145 0.000 1.049 587 V CA 1.994 64.224 62.300 -0.116 0.000 1.024 587 V CB -1.271 30.489 31.823 -0.105 0.000 0.648 587 V HN 0.535 nan 8.190 nan 0.000 0.447 588 A N -0.011 122.658 122.820 -0.251 0.000 1.927 588 A HA -0.340 3.980 4.320 -0.000 0.000 0.220 588 A C 2.398 179.918 177.584 -0.107 0.000 1.185 588 A CA 2.523 54.436 52.037 -0.206 0.000 0.639 588 A CB -0.653 18.175 19.000 -0.286 0.000 0.820 588 A HN 0.515 nan 8.150 nan 0.000 0.451 589 R N -0.637 119.808 120.500 -0.093 0.000 2.073 589 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 589 R C 2.364 178.637 176.300 -0.044 0.000 1.134 589 R CA 1.506 57.573 56.100 -0.055 0.000 0.952 589 R CB -0.427 29.846 30.300 -0.045 0.000 0.850 589 R HN 0.462 nan 8.270 nan 0.000 0.433 590 A N 0.094 122.885 122.820 -0.048 0.000 1.902 590 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 590 A C 2.252 179.817 177.584 -0.032 0.000 1.181 590 A CA 1.566 53.582 52.037 -0.035 0.000 0.623 590 A CB -0.499 18.480 19.000 -0.034 0.000 0.818 590 A HN 0.236 nan 8.150 nan 0.000 0.443 591 V N -0.059 119.831 119.914 -0.040 0.000 2.358 591 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 591 V C 2.834 178.914 176.094 -0.024 0.000 1.047 591 V CA 1.881 64.163 62.300 -0.031 0.000 1.035 591 V CB -1.485 30.317 31.823 -0.035 0.000 0.658 591 V HN 0.608 nan 8.190 nan 0.000 0.452 592 G N 0.319 109.102 108.800 -0.028 0.000 2.440 592 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 592 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 592 G C 1.442 176.333 174.900 -0.016 0.000 1.154 592 G CA 1.047 46.135 45.100 -0.020 0.000 0.767 592 G HN 0.512 nan 8.290 nan 0.000 0.552 593 N N 1.196 119.885 118.700 -0.017 0.000 2.166 593 N HA -0.088 4.652 4.740 -0.000 0.000 0.186 593 N C 2.035 177.538 175.510 -0.011 0.000 1.019 593 N CA 1.009 54.051 53.050 -0.013 0.000 0.856 593 N CB -0.360 38.118 38.487 -0.014 0.000 0.993 593 N HN 0.215 nan 8.380 nan 0.000 0.426 594 N N 0.270 118.962 118.700 -0.012 0.000 2.142 594 N HA -0.058 4.682 4.740 -0.000 0.000 0.186 594 N C 1.646 177.152 175.510 -0.008 0.000 1.023 594 N CA 1.075 54.119 53.050 -0.010 0.000 0.852 594 N CB -0.798 37.683 38.487 -0.011 0.000 0.998 594 N HN 0.221 nan 8.380 nan 0.000 0.424 595 T N 1.144 115.693 114.554 -0.008 0.000 2.684 595 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 595 T C 1.872 176.569 174.700 -0.005 0.000 1.036 595 T CA 1.366 63.462 62.100 -0.006 0.000 1.148 595 T CB -0.282 68.582 68.868 -0.006 0.000 0.863 595 T HN 0.360 nan 8.240 nan 0.000 0.436 596 Q N 0.343 120.140 119.800 -0.006 0.000 2.135 596 Q HA -0.095 4.245 4.340 -0.000 0.000 0.204 596 Q C 2.552 178.549 176.000 -0.005 0.000 0.981 596 Q CA 1.650 57.450 55.803 -0.005 0.000 0.856 596 Q CB -0.518 28.217 28.738 -0.006 0.000 0.902 596 Q HN 0.592 nan 8.270 nan 0.000 0.425 597 G N -0.289 108.508 108.800 -0.005 0.000 2.408 597 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 597 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 597 G C 1.392 176.290 174.900 -0.004 0.000 1.150 597 G CA 0.861 45.959 45.100 -0.005 0.000 0.776 597 G HN 0.292 nan 8.290 nan 0.000 0.542 598 V N 1.384 121.296 119.914 -0.004 0.000 2.358 598 V HA -0.095 4.025 4.120 -0.000 0.000 0.246 598 V C 3.300 179.392 176.094 -0.003 0.000 1.047 598 V CA 1.994 64.292 62.300 -0.003 0.000 1.035 598 V CB -0.680 31.141 31.823 -0.003 0.000 0.658 598 V HN 0.469 nan 8.190 nan 0.000 0.452 599 A N -0.394 122.424 122.820 -0.003 0.000 1.877 599 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 599 A C 2.403 179.986 177.584 -0.003 0.000 1.186 599 A CA 2.498 54.534 52.037 -0.003 0.000 0.620 599 A CB -1.048 17.951 19.000 -0.003 0.000 0.822 599 A HN 0.487 nan 8.150 nan 0.000 0.443 600 T N 0.876 115.429 114.554 -0.003 0.000 2.684 600 T HA -0.168 4.181 4.350 -0.000 0.000 0.267 600 T C 1.874 176.573 174.700 -0.002 0.000 1.036 600 T CA 1.639 63.737 62.100 -0.002 0.000 1.148 600 T CB -0.478 68.389 68.868 -0.003 0.000 0.863 600 T HN 0.497 nan 8.240 nan 0.000 0.436 601 N N 0.892 119.591 118.700 -0.002 0.000 2.104 601 N HA -0.074 4.665 4.740 -0.000 0.000 0.190 601 N C 1.781 177.290 175.510 -0.002 0.000 1.024 601 N CA 1.026 54.075 53.050 -0.002 0.000 0.853 601 N CB -0.303 38.183 38.487 -0.002 0.000 1.008 601 N HN 0.425 nan 8.380 nan 0.000 0.424 602 K N 0.715 121.114 120.400 -0.002 0.000 2.032 602 K HA -0.079 4.241 4.320 -0.000 0.000 0.209 602 K C 1.911 178.509 176.600 -0.002 0.000 1.048 602 K CA 1.409 57.695 56.287 -0.002 0.000 0.927 602 K CB -0.143 32.356 32.500 -0.002 0.000 0.712 602 K HN 0.124 nan 8.250 nan 0.000 0.441 603 A N 1.542 124.360 122.820 -0.002 0.000 1.908 603 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 603 A C 1.663 179.245 177.584 -0.002 0.000 1.181 603 A CA 2.161 54.197 52.037 -0.002 0.000 0.627 603 A CB -0.552 18.447 19.000 -0.002 0.000 0.818 603 A HN 0.395 nan 8.150 nan 0.000 0.445 604 D N -0.254 120.145 120.400 -0.002 0.000 2.183 604 D HA -0.043 4.597 4.640 -0.000 0.000 0.203 604 D C 1.816 178.116 176.300 -0.001 0.000 0.969 604 D CA 0.806 54.805 54.000 -0.001 0.000 0.842 604 D CB -0.309 40.490 40.800 -0.001 0.000 0.957 604 D HN 0.525 nan 8.370 nan 0.000 0.484 605 I N 1.074 121.644 120.570 -0.001 0.000 2.226 605 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 605 I C 2.386 178.501 176.117 -0.002 0.000 1.100 605 I CA 1.078 62.377 61.300 -0.002 0.000 1.374 605 I CB -0.133 37.866 38.000 -0.002 0.000 1.057 605 I HN -0.065 nan 8.210 nan 0.000 0.413 606 A N 0.302 123.121 122.820 -0.002 0.000 1.930 606 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 606 A C 2.402 179.985 177.584 -0.002 0.000 1.175 606 A CA 1.325 53.361 52.037 -0.003 0.000 0.627 606 A CB -0.413 18.585 19.000 -0.003 0.000 0.815 606 A HN 0.232 nan 8.150 nan 0.000 0.443 607 K N 0.161 120.560 120.400 -0.002 0.000 2.026 607 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 607 K C 1.597 178.197 176.600 -0.001 0.000 1.048 607 K CA 1.752 58.039 56.287 -0.001 0.000 0.929 607 K CB -0.392 32.108 32.500 -0.001 0.000 0.713 607 K HN 0.409 nan 8.250 nan 0.000 0.439 608 N N 1.417 120.116 118.700 -0.001 0.000 2.069 608 N HA -0.209 4.531 4.740 -0.000 0.000 0.191 608 N C 1.814 177.324 175.510 -0.001 0.000 1.031 608 N CA 1.183 54.233 53.050 -0.000 0.000 0.852 608 N CB -0.391 38.096 38.487 -0.000 0.000 1.018 608 N HN 0.398 nan 8.380 nan 0.000 0.423 609 Q N 0.385 120.184 119.800 -0.002 0.000 2.096 609 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 609 Q C 1.815 177.813 176.000 -0.003 0.000 0.982 609 Q CA 1.694 57.496 55.803 -0.003 0.000 0.850 609 Q CB -0.090 28.646 28.738 -0.004 0.000 0.901 609 Q HN 0.367 nan 8.270 nan 0.000 0.422 610 A N 1.064 123.882 122.820 -0.003 0.000 1.877 610 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 610 A C 1.692 179.275 177.584 -0.002 0.000 1.186 610 A CA 1.802 53.837 52.037 -0.003 0.000 0.620 610 A CB -0.623 18.375 19.000 -0.003 0.000 0.822 610 A HN 0.470 nan 8.150 nan 0.000 0.443 611 D N 0.072 120.472 120.400 -0.000 0.000 2.117 611 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 611 D C 1.857 178.158 176.300 0.003 0.000 0.987 611 D CA 1.164 55.165 54.000 0.002 0.000 0.829 611 D CB -0.404 40.398 40.800 0.002 0.000 0.961 611 D HN 0.527 nan 8.370 nan 0.000 0.460 612 I N 1.277 121.849 120.570 0.002 0.000 2.151 612 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 612 I C 2.485 178.603 176.117 0.003 0.000 1.080 612 I CA 1.360 62.662 61.300 0.003 0.000 1.339 612 I CB -0.289 37.712 38.000 0.002 0.000 1.039 612 I HN -0.060 nan 8.210 nan 0.000 0.409 613 A N 0.577 123.396 122.820 -0.002 0.000 1.933 613 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 613 A C 2.054 179.636 177.584 -0.003 0.000 1.175 613 A CA 2.415 54.449 52.037 -0.006 0.000 0.628 613 A CB -0.905 18.089 19.000 -0.010 0.000 0.814 613 A HN 0.500 nan 8.150 nan 0.000 0.444 614 N N 0.215 118.915 118.700 0.001 0.000 2.142 614 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 614 N C 1.512 177.030 175.510 0.013 0.000 1.023 614 N CA 1.732 54.785 53.050 0.005 0.000 0.852 614 N CB -0.285 38.205 38.487 0.005 0.000 0.998 614 N HN 0.438 nan 8.380 nan 0.000 0.424 615 N N 0.447 119.155 118.700 0.013 0.000 2.104 615 N HA -0.095 4.645 4.740 -0.000 0.000 0.190 615 N C 1.703 177.230 175.510 0.029 0.000 1.024 615 N CA 0.848 53.909 53.050 0.019 0.000 0.853 615 N CB -0.326 38.170 38.487 0.015 0.000 1.008 615 N HN 0.375 nan 8.380 nan 0.000 0.424 616 I N 1.308 121.893 120.570 0.024 0.000 2.127 616 I HA -0.318 3.852 4.170 -0.000 0.000 0.241 616 I C 2.479 178.631 176.117 0.059 0.000 1.075 616 I CA 1.274 62.595 61.300 0.035 0.000 1.334 616 I CB -0.259 37.748 38.000 0.012 0.000 1.040 616 I HN 0.205 nan 8.210 nan 0.000 0.405 617 K N 1.003 121.424 120.400 0.034 0.000 2.063 617 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 617 K C 1.870 178.526 176.600 0.094 0.000 1.048 617 K CA 1.927 58.244 56.287 0.049 0.000 0.928 617 K CB -0.118 32.391 32.500 0.014 0.000 0.713 617 K HN 0.278 nan 8.250 nan 0.000 0.442 618 N N 0.962 119.698 118.700 0.061 0.000 2.188 618 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 618 N C 1.914 177.458 175.510 0.057 0.000 1.018 618 N CA 1.125 54.206 53.050 0.053 0.000 0.858 618 N CB -0.173 38.333 38.487 0.032 0.000 0.989 618 N HN 0.275 nan 8.380 nan 0.000 0.426 619 I N -0.106 120.503 120.570 0.065 0.000 2.179 619 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 619 I C 2.172 178.330 176.117 0.069 0.000 1.088 619 I CA 1.022 62.356 61.300 0.055 0.000 1.357 619 I CB -0.298 37.734 38.000 0.053 0.000 1.051 619 I HN 0.076 nan 8.210 nan 0.000 0.409 620 Y N 1.795 122.088 120.300 -0.011 0.000 2.165 620 Y HA -0.300 4.250 4.550 -0.000 0.000 0.286 620 Y C 2.457 178.345 175.900 -0.020 0.000 1.155 620 Y CA 1.890 59.982 58.100 -0.014 0.000 1.164 620 Y CB -0.108 38.346 38.460 -0.011 0.000 0.978 620 Y HN 0.179 nan 8.280 nan 0.000 0.513 621 E N -0.459 119.796 120.200 0.091 0.000 2.051 621 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 621 E C 2.020 178.573 176.600 -0.078 0.000 0.991 621 E CA 1.192 57.594 56.400 0.004 0.000 0.799 621 E CB -0.273 29.461 29.700 0.056 0.000 0.748 621 E HN 0.310 nan 8.360 nan 0.000 0.449 622 L N 0.947 122.140 121.223 -0.049 0.000 2.012 622 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 622 L C 2.348 179.154 176.870 -0.106 0.000 1.073 622 L CA 1.889 56.691 54.840 -0.063 0.000 0.748 622 L CB -1.204 40.840 42.059 -0.026 0.000 0.891 622 L HN 0.076 nan 8.230 nan 0.000 0.431 623 A N -1.316 121.428 122.820 -0.126 0.000 1.892 623 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 623 A C 2.280 179.739 177.584 -0.209 0.000 1.188 623 A CA 1.990 53.931 52.037 -0.161 0.000 0.631 623 A CB -0.659 18.227 19.000 -0.190 0.000 0.822 623 A HN 0.530 nan 8.150 nan 0.000 0.447 624 Q N -0.938 118.693 119.800 -0.282 0.000 2.084 624 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 624 Q C 2.059 177.933 176.000 -0.211 0.000 0.978 624 Q CA 1.708 57.359 55.803 -0.252 0.000 0.844 624 Q CB -0.288 28.291 28.738 -0.265 0.000 0.898 624 Q HN 0.681 nan 8.270 nan 0.000 0.426 625 Q N 0.237 119.901 119.800 -0.228 0.000 2.167 625 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 625 Q C 1.901 177.624 176.000 -0.461 0.000 0.970 625 Q CA 1.082 56.670 55.803 -0.358 0.000 0.855 625 Q CB -0.136 28.403 28.738 -0.331 0.000 0.911 625 Q HN 0.531 nan 8.270 nan 0.000 0.438 626 Q N 0.662 120.320 119.800 -0.236 0.000 2.050 626 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 626 Q C 1.067 177.018 176.000 -0.081 0.000 0.980 626 Q CA 1.535 57.271 55.803 -0.111 0.000 0.840 626 Q CB 0.183 28.885 28.738 -0.060 0.000 0.898 626 Q HN 0.278 nan 8.270 nan 0.000 0.424 627 D N 0.163 120.499 120.400 -0.107 0.000 2.092 627 D HA -0.209 4.431 4.640 -0.000 0.000 0.193 627 D C 1.894 178.159 176.300 -0.058 0.000 0.994 627 D CA 1.461 55.417 54.000 -0.074 0.000 0.828 627 D CB -0.372 40.373 40.800 -0.092 0.000 0.963 627 D HN 0.254 nan 8.370 nan 0.000 0.450 628 Q N 0.438 120.175 119.800 -0.106 0.000 2.045 628 Q HA -0.199 4.141 4.340 -0.000 0.000 0.206 628 Q C 1.959 177.984 176.000 0.042 0.000 0.991 628 Q CA 1.782 57.546 55.803 -0.066 0.000 0.851 628 Q CB -0.539 28.116 28.738 -0.138 0.000 0.911 628 Q HN 0.596 nan 8.270 nan 0.000 0.418 629 H N -1.129 117.928 119.070 -0.021 0.000 2.387 629 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 629 H C 2.185 177.504 175.328 -0.015 0.000 1.099 629 H CA 0.880 56.918 56.048 -0.017 0.000 1.315 629 H CB 0.162 29.914 29.762 -0.017 0.000 1.380 629 H HN 0.245 nan 8.280 nan 0.000 0.513 630 S N 0.270 116.031 115.700 0.102 0.000 2.359 630 S HA -0.226 4.244 4.470 -0.000 0.000 0.224 630 S C 2.490 177.111 174.600 0.035 0.000 1.035 630 S CA 1.424 59.654 58.200 0.049 0.000 1.018 630 S CB -0.303 62.910 63.200 0.021 0.000 0.876 630 S HN 0.590 nan 8.310 nan 0.000 0.448 631 S N 2.229 117.947 115.700 0.030 0.000 2.368 631 S HA -0.174 4.296 4.470 -0.000 0.000 0.225 631 S C 1.407 176.024 174.600 0.028 0.000 1.030 631 S CA 1.324 59.537 58.200 0.021 0.000 0.999 631 S CB -0.697 62.510 63.200 0.012 0.000 0.844 631 S HN 0.334 nan 8.310 nan 0.000 0.459 632 D N 1.908 122.336 120.400 0.048 0.000 2.133 632 D HA -0.055 4.585 4.640 -0.000 0.000 0.195 632 D C 1.896 178.207 176.300 0.018 0.000 0.997 632 D CA 1.281 55.305 54.000 0.040 0.000 0.840 632 D CB -0.465 40.375 40.800 0.067 0.000 0.947 632 D HN 0.474 nan 8.370 nan 0.000 0.452 633 I N 0.784 121.365 120.570 0.018 0.000 2.226 633 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 633 I C 2.353 178.473 176.117 0.005 0.000 1.100 633 I CA 1.106 62.408 61.300 0.005 0.000 1.374 633 I CB -0.055 37.948 38.000 0.006 0.000 1.057 633 I HN -0.052 nan 8.210 nan 0.000 0.413 634 K N 0.048 120.453 120.400 0.008 0.000 2.057 634 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 634 K C 2.125 178.727 176.600 0.004 0.000 1.049 634 K CA 1.875 58.165 56.287 0.006 0.000 0.931 634 K CB -0.365 32.139 32.500 0.006 0.000 0.714 634 K HN 0.315 nan 8.250 nan 0.000 0.440 635 T N 2.297 116.855 114.554 0.006 0.000 2.708 635 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 635 T C 1.953 176.654 174.700 0.002 0.000 1.037 635 T CA 1.123 63.226 62.100 0.005 0.000 1.146 635 T CB -0.262 68.611 68.868 0.008 0.000 0.865 635 T HN 0.103 nan 8.240 nan 0.000 0.435 636 L N 0.844 122.067 121.223 0.001 0.000 2.042 636 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 636 L C 3.056 179.924 176.870 -0.003 0.000 1.076 636 L CA 1.363 56.202 54.840 -0.003 0.000 0.749 636 L CB -0.739 41.315 42.059 -0.008 0.000 0.893 636 L HN 0.250 nan 8.230 nan 0.000 0.432 637 A N -0.009 122.810 122.820 -0.002 0.000 1.902 637 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 637 A C 2.347 179.930 177.584 -0.001 0.000 1.181 637 A CA 1.814 53.850 52.037 -0.002 0.000 0.623 637 A CB -0.383 18.617 19.000 -0.001 0.000 0.818 637 A HN 0.326 nan 8.150 nan 0.000 0.443 638 K N -0.565 119.835 120.400 0.000 0.000 2.057 638 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 638 K C 1.906 178.506 176.600 0.000 0.000 1.049 638 K CA 1.419 57.707 56.287 0.001 0.000 0.931 638 K CB -0.342 32.158 32.500 0.001 0.000 0.714 638 K HN 0.314 nan 8.250 nan 0.000 0.440 639 V N 0.814 120.728 119.914 0.000 0.000 2.261 639 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 639 V C 2.144 178.238 176.094 -0.000 0.000 1.047 639 V CA 1.881 64.181 62.300 -0.000 0.000 1.015 639 V CB -0.375 31.447 31.823 -0.001 0.000 0.642 639 V HN 0.266 nan 8.190 nan 0.000 0.446 640 S N 0.130 115.830 115.700 -0.001 0.000 2.370 640 S HA -0.220 4.250 4.470 -0.000 0.000 0.226 640 S C 2.224 176.824 174.600 -0.000 0.000 1.033 640 S CA 1.492 59.692 58.200 -0.001 0.000 1.011 640 S CB -0.586 62.613 63.200 -0.002 0.000 0.852 640 S HN 0.656 nan 8.310 nan 0.000 0.457 641 A N 1.657 124.477 122.820 -0.000 0.000 1.892 641 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 641 A C 2.379 179.963 177.584 0.001 0.000 1.188 641 A CA 1.950 53.987 52.037 0.001 0.000 0.631 641 A CB -1.197 17.803 19.000 0.001 0.000 0.822 641 A HN 0.547 nan 8.150 nan 0.000 0.447 642 A N -0.096 122.725 122.820 0.001 0.000 1.902 642 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 642 A C 1.961 179.546 177.584 0.001 0.000 1.181 642 A CA 1.878 53.915 52.037 0.001 0.000 0.623 642 A CB -0.650 18.350 19.000 0.001 0.000 0.818 642 A HN 0.544 nan 8.150 nan 0.000 0.443 643 N N -0.166 118.535 118.700 0.001 0.000 2.120 643 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 643 N C 1.773 177.284 175.510 0.003 0.000 1.024 643 N CA 1.976 55.027 53.050 0.002 0.000 0.852 643 N CB -0.839 37.648 38.487 0.001 0.000 1.003 643 N HN 0.500 nan 8.380 nan 0.000 0.424 644 T N 1.257 115.812 114.554 0.002 0.000 2.684 644 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 644 T C 1.211 175.913 174.700 0.004 0.000 1.036 644 T CA 1.308 63.410 62.100 0.003 0.000 1.148 644 T CB -0.331 68.539 68.868 0.002 0.000 0.863 644 T HN 0.190 nan 8.240 nan 0.000 0.436 645 D N 0.707 121.109 120.400 0.003 0.000 2.097 645 D HA -0.030 4.610 4.640 -0.000 0.000 0.195 645 D C 2.453 178.755 176.300 0.004 0.000 0.989 645 D CA 0.902 54.904 54.000 0.003 0.000 0.827 645 D CB -0.191 40.611 40.800 0.002 0.000 0.966 645 D HN 0.313 nan 8.370 nan 0.000 0.456 646 R N 0.125 120.626 120.500 0.003 0.000 2.073 646 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 646 R C 2.581 178.884 176.300 0.005 0.000 1.134 646 R CA 0.730 56.832 56.100 0.003 0.000 0.952 646 R CB -0.433 29.869 30.300 0.002 0.000 0.850 646 R HN 0.258 nan 8.270 nan 0.000 0.433 647 I N 0.816 121.390 120.570 0.006 0.000 2.151 647 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 647 I C 2.690 178.815 176.117 0.012 0.000 1.080 647 I CA 1.586 62.892 61.300 0.009 0.000 1.339 647 I CB -0.459 37.546 38.000 0.009 0.000 1.039 647 I HN 0.215 nan 8.210 nan 0.000 0.409 648 A N 0.474 123.300 122.820 0.010 0.000 1.877 648 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 648 A C 2.406 179.997 177.584 0.012 0.000 1.186 648 A CA 2.003 54.047 52.037 0.011 0.000 0.620 648 A CB -0.613 18.393 19.000 0.009 0.000 0.822 648 A HN 0.369 nan 8.150 nan 0.000 0.443 649 K N -0.561 119.843 120.400 0.008 0.000 2.032 649 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 649 K C 1.734 178.338 176.600 0.006 0.000 1.048 649 K CA 1.838 58.128 56.287 0.006 0.000 0.927 649 K CB -0.246 32.256 32.500 0.002 0.000 0.712 649 K HN 0.416 nan 8.250 nan 0.000 0.441 650 N N 1.117 119.821 118.700 0.007 0.000 2.142 650 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 650 N C 1.587 177.106 175.510 0.015 0.000 1.023 650 N CA 1.222 54.275 53.050 0.006 0.000 0.852 650 N CB -0.172 38.319 38.487 0.006 0.000 0.998 650 N HN 0.303 nan 8.380 nan 0.000 0.424 651 K N 0.902 121.317 120.400 0.026 0.000 2.026 651 K HA -0.051 4.269 4.320 -0.000 0.000 0.208 651 K C 1.920 178.547 176.600 0.045 0.000 1.048 651 K CA 1.423 57.736 56.287 0.044 0.000 0.929 651 K CB -0.185 32.339 32.500 0.040 0.000 0.713 651 K HN 0.071 nan 8.250 nan 0.000 0.439 652 A N 1.432 124.269 122.820 0.029 0.000 1.892 652 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 652 A C 1.918 179.514 177.584 0.021 0.000 1.188 652 A CA 2.076 54.128 52.037 0.026 0.000 0.631 652 A CB -0.700 18.309 19.000 0.016 0.000 0.822 652 A HN 0.588 nan 8.150 nan 0.000 0.447 653 E N -0.284 119.919 120.200 0.006 0.000 2.077 653 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 653 E C 2.328 178.907 176.600 -0.035 0.000 0.989 653 E CA 1.038 57.429 56.400 -0.015 0.000 0.800 653 E CB -0.341 29.344 29.700 -0.025 0.000 0.746 653 E HN 0.630 nan 8.360 nan 0.000 0.452 654 A N 1.806 124.610 122.820 -0.026 0.000 1.877 654 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 654 A C 1.719 179.329 177.584 0.043 0.000 1.186 654 A CA 1.833 53.826 52.037 -0.074 0.000 0.620 654 A CB -0.464 18.550 19.000 0.023 0.000 0.822 654 A HN 0.087 nan 8.150 nan 0.000 0.443 655 D N 0.205 120.702 120.400 0.161 0.000 2.133 655 D HA -0.111 4.529 4.640 -0.000 0.000 0.195 655 D C 2.183 178.566 176.300 0.138 0.000 0.997 655 D CA 1.684 55.811 54.000 0.212 0.000 0.840 655 D CB -0.463 40.411 40.800 0.124 0.000 0.947 655 D HN 0.441 nan 8.370 nan 0.000 0.452 656 A N 0.321 123.176 122.820 0.057 0.000 1.930 656 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 656 A C 2.425 180.013 177.584 0.007 0.000 1.175 656 A CA 1.706 53.761 52.037 0.030 0.000 0.627 656 A CB -0.443 18.562 19.000 0.008 0.000 0.815 656 A HN 0.160 nan 8.150 nan 0.000 0.443 657 S N -0.828 114.838 115.700 -0.056 0.000 2.368 657 S HA -0.068 4.402 4.470 -0.000 0.000 0.224 657 S C 1.604 176.139 174.600 -0.108 0.000 1.029 657 S CA 1.242 59.365 58.200 -0.129 0.000 0.988 657 S CB -0.555 62.498 63.200 -0.246 0.000 0.838 657 S HN 0.587 nan 8.310 nan 0.000 0.462 658 F N 1.862 121.812 119.950 -0.000 0.000 2.134 658 F HA -0.117 4.409 4.527 -0.000 0.000 0.299 658 F C 2.569 178.369 175.800 -0.000 0.000 1.097 658 F CA 1.072 59.071 58.000 -0.000 0.000 1.264 658 F CB -0.243 38.756 39.000 -0.001 0.000 1.001 658 F HN 0.240 nan 8.300 nan 0.000 0.479 659 E N -0.410 119.898 120.200 0.180 0.000 2.072 659 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 659 E C 2.120 178.760 176.600 0.066 0.000 0.985 659 E CA 1.721 58.183 56.400 0.103 0.000 0.801 659 E CB -0.265 29.479 29.700 0.075 0.000 0.750 659 E HN 0.311 nan 8.360 nan 0.000 0.452 660 T N 1.593 116.174 114.554 0.045 0.000 2.684 660 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 660 T C 1.949 176.667 174.700 0.030 0.000 1.036 660 T CA 0.941 63.055 62.100 0.023 0.000 1.148 660 T CB -0.226 68.642 68.868 0.000 0.000 0.863 660 T HN 0.086 nan 8.240 nan 0.000 0.436 661 L N 0.524 121.772 121.223 0.042 0.000 2.093 661 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 661 L C 2.915 179.822 176.870 0.061 0.000 1.085 661 L CA 1.130 56.000 54.840 0.049 0.000 0.755 661 L CB -0.851 41.247 42.059 0.064 0.000 0.904 661 L HN 0.308 nan 8.230 nan 0.000 0.435 662 T N -0.650 113.952 114.554 0.080 0.000 2.674 662 T HA -0.251 4.099 4.350 -0.000 0.000 0.265 662 T C 1.881 176.604 174.700 0.039 0.000 1.039 662 T CA 1.541 63.678 62.100 0.061 0.000 1.150 662 T CB -0.123 68.784 68.868 0.064 0.000 0.864 662 T HN 0.237 nan 8.240 nan 0.000 0.427 663 K N 1.034 121.455 120.400 0.035 0.000 2.044 663 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 663 K C 2.069 178.681 176.600 0.020 0.000 1.049 663 K CA 1.637 57.939 56.287 0.024 0.000 0.927 663 K CB -0.141 32.372 32.500 0.021 0.000 0.713 663 K HN 0.140 nan 8.250 nan 0.000 0.443 664 N N 0.882 119.594 118.700 0.021 0.000 2.223 664 N HA -0.175 4.565 4.740 -0.000 0.000 0.185 664 N C 1.726 177.246 175.510 0.016 0.000 1.016 664 N CA 1.014 54.073 53.050 0.016 0.000 0.863 664 N CB -0.152 38.343 38.487 0.013 0.000 0.983 664 N HN 0.391 nan 8.380 nan 0.000 0.429 665 Q N 0.714 120.527 119.800 0.021 0.000 2.050 665 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 665 Q C 1.538 177.547 176.000 0.015 0.000 0.980 665 Q CA 1.128 56.943 55.803 0.020 0.000 0.840 665 Q CB 0.200 28.953 28.738 0.026 0.000 0.898 665 Q HN 0.123 nan 8.270 nan 0.000 0.424 666 K N 0.274 120.683 120.400 0.015 0.000 2.063 666 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 666 K C 1.304 177.910 176.600 0.009 0.000 1.048 666 K CA 0.748 57.041 56.287 0.011 0.000 0.928 666 K CB -0.443 32.064 32.500 0.011 0.000 0.713 666 K HN 0.255 nan 8.250 nan 0.000 0.442 667 L N 0.000 121.229 121.223 0.010 0.000 2.949 667 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 667 L CA 0.000 54.845 54.840 0.008 0.000 0.813 667 L CB 0.000 42.064 42.059 0.008 0.000 0.961 667 L HN 0.000 nan 8.230 nan 0.000 0.502