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 2p5s_1_B DATA FIRST_RESID 541 DATA SEQUENCE AYKIVLAGDA AVGKSSFLMR LCKNEFRXXX XXXXGVDFQM KTLIVDGERT DATA SEQUENCE VLQLWDTAGQ ERFRSIAKSY FRKADGVLLL YDVTCEKSFL NIREWVDMIE DATA SEQUENCE DAAXXXVPIM LVGNKADIRD TAATEGQKCV PGHFGEKLAM TYGALFCETS DATA SEQUENCE AKDGSNIVEA VLHLAREVKK R 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 541 A HA 0.000 nan 4.320 nan 0.000 0.244 541 A C 0.000 177.473 177.584 -0.186 0.000 1.274 541 A CA 0.000 51.968 52.037 -0.116 0.000 0.836 541 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 542 Y N 1.706 122.024 120.300 0.030 0.000 2.359 542 Y HA 0.368 4.918 4.550 -0.001 0.000 0.330 542 Y C 0.974 176.907 175.900 0.055 0.000 1.143 542 Y CA 0.708 58.830 58.100 0.038 0.000 1.318 542 Y CB 0.962 39.436 38.460 0.023 0.000 1.234 542 Y HN 0.536 nan 8.280 nan 0.000 0.522 543 K N 4.527 125.068 120.400 0.234 0.000 2.262 543 K HA 0.418 4.738 4.320 -0.001 0.000 0.282 543 K C -1.155 175.523 176.600 0.130 0.000 1.066 543 K CA -0.334 56.118 56.287 0.275 0.000 0.901 543 K CB 0.718 33.448 32.500 0.383 0.000 1.089 543 K HN 0.434 nan 8.250 nan 0.000 0.476 544 I N 3.849 124.402 120.570 -0.027 0.000 2.439 544 I HA 0.194 4.364 4.170 -0.001 0.000 0.285 544 I C -0.431 175.334 176.117 -0.586 0.000 1.021 544 I CA -0.832 60.334 61.300 -0.223 0.000 1.091 544 I CB 1.459 39.387 38.000 -0.119 0.000 1.242 544 I HN 0.277 nan 8.210 nan 0.000 0.439 545 V N 7.867 127.327 119.914 -0.758 0.000 2.472 545 V HA 0.512 4.631 4.120 -0.001 0.000 0.290 545 V C -0.555 175.229 176.094 -0.517 0.000 1.037 545 V CA -0.477 61.217 62.300 -1.011 0.000 0.908 545 V CB 1.953 33.020 31.823 -1.260 0.000 0.985 545 V HN 0.487 nan 8.190 nan 0.000 0.454 546 L N 7.099 128.038 121.223 -0.473 0.000 2.289 546 L HA 0.857 5.196 4.340 -0.001 0.000 0.285 546 L C 0.387 177.082 176.870 -0.293 0.000 1.049 546 L CA 0.605 55.229 54.840 -0.361 0.000 0.804 546 L CB 1.060 42.912 42.059 -0.345 0.000 1.195 546 L HN 0.859 nan 8.230 nan 0.000 0.428 547 A N 1.472 124.121 122.820 -0.285 0.000 2.504 547 A HA 1.037 5.356 4.320 -0.001 0.000 0.285 547 A C -0.111 177.162 177.584 -0.517 0.000 1.261 547 A CA -0.172 51.642 52.037 -0.372 0.000 0.741 547 A CB 1.480 20.364 19.000 -0.194 0.000 1.327 547 A HN 1.106 nan 8.150 nan 0.000 0.441 548 G N -0.566 107.640 108.800 -0.991 0.000 2.381 548 G HA2 0.358 4.317 3.960 -0.001 0.000 0.672 548 G HA3 0.358 4.317 3.960 -0.001 0.000 0.672 548 G C -1.490 173.162 174.900 -0.413 0.000 1.324 548 G CA -0.337 44.274 45.100 -0.815 0.000 0.975 548 G HN 0.846 nan 8.290 nan 0.000 0.593 549 D N 0.447 120.917 120.400 0.117 0.000 2.378 549 D HA 0.527 5.166 4.640 -0.001 0.000 0.238 549 D C 1.234 177.617 176.300 0.139 0.000 1.180 549 D CA 1.047 55.227 54.000 0.300 0.000 0.895 549 D CB 0.930 41.920 40.800 0.316 0.000 1.192 549 D HN 1.012 nan 8.370 nan 0.000 0.438 550 A N 0.874 123.783 122.820 0.148 0.000 2.531 550 A HA 0.398 4.718 4.320 -0.001 0.000 0.236 550 A C 1.138 178.778 177.584 0.093 0.000 1.062 550 A CA 0.584 52.681 52.037 0.099 0.000 0.760 550 A CB -0.272 18.783 19.000 0.092 0.000 0.995 550 A HN 1.193 nan 8.150 nan 0.000 0.501 551 A N 0.280 123.145 122.820 0.076 0.000 3.201 551 A HA -0.168 4.151 4.320 -0.001 0.000 0.260 551 A C 1.414 179.049 177.584 0.085 0.000 1.222 551 A CA 1.898 53.981 52.037 0.078 0.000 1.124 551 A CB -2.774 16.273 19.000 0.078 0.000 1.155 551 A HN 2.302 nan 8.150 nan 0.000 0.924 552 V N -3.475 116.487 119.914 0.081 0.000 2.871 552 V HA 0.497 4.616 4.120 -0.001 0.000 0.256 552 V C 1.898 178.034 176.094 0.069 0.000 1.082 552 V CA 1.599 63.946 62.300 0.079 0.000 1.105 552 V CB -0.200 31.670 31.823 0.077 0.000 0.713 552 V HN 2.528 nan 8.190 nan 0.000 0.473 553 G N 0.189 109.035 108.800 0.076 0.000 2.151 553 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.156 553 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.156 553 G C 0.450 175.422 174.900 0.119 0.000 1.017 553 G CA 0.265 45.432 45.100 0.111 0.000 0.686 553 G HN 0.472 nan 8.290 nan 0.000 0.503 554 K N 0.488 120.920 120.400 0.053 0.000 2.009 554 K HA -0.092 4.227 4.320 -0.001 0.000 0.210 554 K C 2.667 179.321 176.600 0.089 0.000 1.049 554 K CA 1.878 58.176 56.287 0.019 0.000 0.929 554 K CB -0.269 32.202 32.500 -0.048 0.000 0.714 554 K HN 0.332 nan 8.250 nan 0.000 0.440 555 S N 0.938 116.687 115.700 0.082 0.000 2.359 555 S HA -0.142 4.328 4.470 -0.001 0.000 0.224 555 S C 2.152 176.821 174.600 0.115 0.000 1.035 555 S CA 1.659 59.912 58.200 0.089 0.000 1.018 555 S CB -0.264 62.974 63.200 0.063 0.000 0.876 555 S HN 0.231 nan 8.310 nan 0.000 0.448 556 S N 1.012 116.793 115.700 0.136 0.000 2.382 556 S HA -0.033 4.436 4.470 -0.001 0.000 0.228 556 S C 1.491 176.209 174.600 0.197 0.000 1.027 556 S CA 0.971 59.278 58.200 0.178 0.000 0.991 556 S CB -0.448 62.915 63.200 0.272 0.000 0.823 556 S HN 0.550 nan 8.310 nan 0.000 0.469 557 F N 1.708 121.688 119.950 0.051 0.000 2.102 557 F HA -0.118 4.408 4.527 -0.001 0.000 0.298 557 F C 2.007 177.812 175.800 0.007 0.000 1.105 557 F CA 1.045 59.053 58.000 0.013 0.000 1.239 557 F CB -0.222 38.764 39.000 -0.023 0.000 0.991 557 F HN 0.126 nan 8.300 nan 0.000 0.474 558 L N 0.240 121.655 121.223 0.320 0.000 2.056 558 L HA -0.205 4.134 4.340 -0.001 0.000 0.207 558 L C 2.427 179.356 176.870 0.097 0.000 1.078 558 L CA 1.886 56.848 54.840 0.202 0.000 0.749 558 L CB -0.698 41.443 42.059 0.137 0.000 0.901 558 L HN 0.368 nan 8.230 nan 0.000 0.433 559 M N -1.389 118.261 119.600 0.083 0.000 2.175 559 M HA -0.222 4.258 4.480 -0.001 0.000 0.264 559 M C 2.352 178.672 176.300 0.032 0.000 1.063 559 M CA 1.554 56.886 55.300 0.053 0.000 1.119 559 M CB -0.113 32.515 32.600 0.047 0.000 1.377 559 M HN 0.195 nan 8.290 nan 0.000 0.415 560 R N 0.767 121.277 120.500 0.018 0.000 2.073 560 R HA -0.140 4.200 4.340 -0.001 0.000 0.234 560 R C 1.936 178.185 176.300 -0.085 0.000 1.134 560 R CA 1.841 57.919 56.100 -0.037 0.000 0.952 560 R CB -1.235 29.008 30.300 -0.095 0.000 0.850 560 R HN 0.476 nan 8.270 nan 0.000 0.433 561 L N -0.398 120.754 121.223 -0.119 0.000 2.046 561 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 561 L C 1.878 178.729 176.870 -0.032 0.000 1.077 561 L CA 1.937 56.718 54.840 -0.098 0.000 0.747 561 L CB -0.540 41.490 42.059 -0.049 0.000 0.896 561 L HN 0.334 nan 8.230 nan 0.000 0.432 562 C N -1.132 118.168 119.300 -0.000 0.000 2.527 562 C HA 0.111 4.571 4.460 -0.001 0.000 0.280 562 C C 2.256 177.252 174.990 0.011 0.000 1.353 562 C CA 0.170 59.196 59.018 0.013 0.000 1.749 562 C CB -0.468 27.291 27.740 0.031 0.000 2.088 562 C HN 0.457 nan 8.230 nan 0.000 0.508 563 K N 0.242 120.649 120.400 0.010 0.000 2.402 563 K HA 0.133 4.452 4.320 -0.001 0.000 0.204 563 K C 0.232 176.836 176.600 0.005 0.000 1.056 563 K CA 0.002 56.296 56.287 0.011 0.000 1.069 563 K CB 0.088 32.599 32.500 0.019 0.000 0.888 563 K HN 0.125 nan 8.250 nan 0.000 0.546 564 N N 2.436 121.133 118.700 -0.005 0.000 2.716 564 N HA -0.165 4.574 4.740 -0.001 0.000 0.250 564 N C -1.659 173.859 175.510 0.014 0.000 1.033 564 N CA 1.225 54.269 53.050 -0.009 0.000 0.727 564 N CB -0.920 37.558 38.487 -0.015 0.000 0.950 564 N HN 0.404 nan 8.380 nan 0.000 0.541 565 E N -1.184 119.037 120.200 0.034 0.000 2.369 565 E HA 0.726 5.076 4.350 -0.001 0.000 0.270 565 E C -0.882 175.799 176.600 0.136 0.000 0.909 565 E CA -1.005 55.433 56.400 0.064 0.000 0.775 565 E CB 1.797 31.518 29.700 0.034 0.000 1.270 565 E HN 0.355 nan 8.360 nan 0.000 0.445 566 F N -0.100 119.837 119.950 -0.023 0.000 2.574 566 F HA 0.818 5.344 4.527 -0.001 0.000 0.313 566 F C -0.085 175.710 175.800 -0.008 0.000 1.130 566 F CA -0.140 57.850 58.000 -0.018 0.000 0.936 566 F CB 1.474 40.457 39.000 -0.027 0.000 1.219 566 F HN 1.058 nan 8.300 nan 0.000 0.445 576 V N 1.811 121.781 119.914 0.094 0.000 2.555 576 V HA 0.348 4.468 4.120 -0.001 0.000 0.286 576 V C -0.464 175.744 176.094 0.191 0.000 1.044 576 V CA -0.475 61.922 62.300 0.162 0.000 1.026 576 V CB 0.957 32.898 31.823 0.197 0.000 0.981 576 V HN 0.535 nan 8.190 nan 0.000 0.480 577 D N 6.596 127.112 120.400 0.194 0.000 2.434 577 D HA 0.174 4.813 4.640 -0.001 0.000 0.252 577 D C -0.660 175.808 176.300 0.279 0.000 1.185 577 D CA 0.825 54.939 54.000 0.191 0.000 0.886 577 D CB 0.572 41.455 40.800 0.138 0.000 1.148 577 D HN 0.451 nan 8.370 nan 0.000 0.483 578 F N 2.476 122.482 119.950 0.093 0.000 2.689 578 F HA 0.196 4.723 4.527 -0.001 0.000 0.332 578 F C -1.403 174.441 175.800 0.073 0.000 1.209 578 F CA -0.524 57.533 58.000 0.095 0.000 1.028 578 F CB 1.286 40.305 39.000 0.033 0.000 1.291 578 F HN 0.019 nan 8.300 nan 0.000 0.500 579 Q N 6.156 125.888 119.800 -0.113 0.000 2.379 579 Q HA 0.496 4.835 4.340 -0.001 0.000 0.278 579 Q C -1.162 174.775 176.000 -0.104 0.000 1.068 579 Q CA -0.894 54.905 55.803 -0.007 0.000 0.816 579 Q CB 3.125 31.880 28.738 0.028 0.000 1.387 579 Q HN 0.593 nan 8.270 nan 0.000 0.413 580 M N 1.501 121.103 119.600 0.003 0.000 2.363 580 M HA 0.499 4.978 4.480 -0.001 0.000 0.343 580 M C -0.338 175.971 176.300 0.015 0.000 1.165 580 M CA -0.625 54.677 55.300 0.004 0.000 1.046 580 M CB 1.055 33.686 32.600 0.051 0.000 1.648 580 M HN 0.454 nan 8.290 nan 0.000 0.452 581 K N 1.227 121.635 120.400 0.015 0.000 2.581 581 K HA 0.433 4.752 4.320 -0.001 0.000 0.249 581 K C -1.380 175.236 176.600 0.027 0.000 0.966 581 K CA -0.133 56.166 56.287 0.020 0.000 0.811 581 K CB 1.473 33.984 32.500 0.018 0.000 1.223 581 K HN 0.653 nan 8.250 nan 0.000 0.438 582 T N 5.126 119.695 114.554 0.024 0.000 2.771 582 T HA 0.472 4.822 4.350 -0.001 0.000 0.291 582 T C -0.409 174.301 174.700 0.017 0.000 0.954 582 T CA -0.441 61.675 62.100 0.026 0.000 1.045 582 T CB 0.141 69.022 68.868 0.023 0.000 0.917 582 T HN 0.388 nan 8.240 nan 0.000 0.484 583 L N 3.425 124.660 121.223 0.020 0.000 2.333 583 L HA 0.605 4.945 4.340 -0.001 0.000 0.269 583 L C -0.388 176.486 176.870 0.006 0.000 1.010 583 L CA -1.336 53.508 54.840 0.006 0.000 0.818 583 L CB 1.505 43.564 42.059 -0.000 0.000 1.306 583 L HN 0.361 nan 8.230 nan 0.000 0.430 584 I N 3.055 123.622 120.570 -0.006 0.000 2.307 584 I HA 0.277 4.446 4.170 -0.001 0.000 0.289 584 I C -0.221 175.887 176.117 -0.016 0.000 1.021 584 I CA -0.337 60.960 61.300 -0.006 0.000 1.224 584 I CB 1.237 39.232 38.000 -0.008 0.000 1.376 584 I HN 0.167 nan 8.210 nan 0.000 0.470 585 V N 6.823 126.731 119.914 -0.010 0.000 2.384 585 V HA 0.353 4.472 4.120 -0.001 0.000 0.287 585 V C 0.159 176.246 176.094 -0.012 0.000 1.020 585 V CA -0.547 61.740 62.300 -0.022 0.000 0.850 585 V CB 1.287 33.092 31.823 -0.029 0.000 0.987 585 V HN 0.773 nan 8.190 nan 0.000 0.436 586 D N 4.315 124.706 120.400 -0.016 0.000 3.417 586 D HA -0.268 4.371 4.640 -0.001 0.000 0.163 586 D C 1.670 177.968 176.300 -0.003 0.000 1.070 586 D CA 1.815 55.811 54.000 -0.008 0.000 1.047 586 D CB -1.006 39.793 40.800 -0.003 0.000 0.514 586 D HN 0.748 nan 8.370 nan 0.000 0.532 587 G N 0.329 109.130 108.800 0.002 0.000 2.432 587 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.219 587 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.219 587 G C 0.290 175.194 174.900 0.007 0.000 1.135 587 G CA 1.439 46.542 45.100 0.004 0.000 0.767 587 G HN 0.472 nan 8.290 nan 0.000 0.550 588 E N -0.777 119.429 120.200 0.011 0.000 2.202 588 E HA 0.546 4.895 4.350 -0.001 0.000 0.272 588 E C -0.077 176.537 176.600 0.023 0.000 0.951 588 E CA -0.862 55.549 56.400 0.020 0.000 0.813 588 E CB 1.567 31.285 29.700 0.029 0.000 1.151 588 E HN 0.097 nan 8.360 nan 0.000 0.398 589 R N 1.068 121.584 120.500 0.026 0.000 2.522 589 R HA 0.169 4.508 4.340 -0.001 0.000 0.284 589 R C -0.746 175.586 176.300 0.053 0.000 1.032 589 R CA 0.677 56.796 56.100 0.031 0.000 1.049 589 R CB 0.224 30.540 30.300 0.026 0.000 0.956 589 R HN 0.470 nan 8.270 nan 0.000 0.422 590 T N 3.641 118.232 114.554 0.062 0.000 2.937 590 T HA 0.253 4.602 4.350 -0.001 0.000 0.297 590 T C -0.964 173.801 174.700 0.109 0.000 0.991 590 T CA -0.623 61.544 62.100 0.112 0.000 0.990 590 T CB 1.602 70.532 68.868 0.103 0.000 0.991 590 T HN 0.224 nan 8.240 nan 0.000 0.440 591 V N 5.072 125.059 119.914 0.122 0.000 2.439 591 V HA 0.489 4.608 4.120 -0.001 0.000 0.282 591 V C -0.132 176.035 176.094 0.122 0.000 1.039 591 V CA -0.706 61.646 62.300 0.086 0.000 0.913 591 V CB 1.193 33.043 31.823 0.044 0.000 0.983 591 V HN 0.699 nan 8.190 nan 0.000 0.460 592 L N 4.687 125.962 121.223 0.086 0.000 2.322 592 L HA 0.557 4.896 4.340 -0.001 0.000 0.281 592 L C -0.131 176.756 176.870 0.028 0.000 1.014 592 L CA -0.385 54.506 54.840 0.085 0.000 0.815 592 L CB 1.781 43.876 42.059 0.059 0.000 1.247 592 L HN 0.643 nan 8.230 nan 0.000 0.421 593 Q N 3.893 123.711 119.800 0.030 0.000 2.368 593 Q HA 0.540 4.879 4.340 -0.001 0.000 0.256 593 Q C -1.634 174.364 176.000 -0.003 0.000 0.980 593 Q CA -0.567 55.201 55.803 -0.058 0.000 0.887 593 Q CB 1.145 29.863 28.738 -0.033 0.000 1.221 593 Q HN 0.550 nan 8.270 nan 0.000 0.458 594 L N 5.394 126.539 121.223 -0.130 0.000 2.322 594 L HA 0.702 5.041 4.340 -0.001 0.000 0.281 594 L C -0.800 176.050 176.870 -0.032 0.000 1.014 594 L CA -0.534 54.262 54.840 -0.073 0.000 0.815 594 L CB 0.908 42.925 42.059 -0.070 0.000 1.247 594 L HN 0.728 nan 8.230 nan 0.000 0.421 595 W N 2.147 123.274 121.300 -0.288 0.000 3.003 595 W HA 0.779 5.439 4.660 -0.001 0.000 0.362 595 W C -1.701 174.727 176.519 -0.151 0.000 1.213 595 W CA -0.775 56.441 57.345 -0.215 0.000 1.157 595 W CB 1.005 30.326 29.460 -0.231 0.000 1.493 595 W HN 0.486 nan 8.180 nan 0.000 0.589 596 D N -1.622 118.773 120.400 -0.008 0.000 2.610 596 D HA 0.394 5.033 4.640 -0.001 0.000 0.271 596 D C 0.098 176.467 176.300 0.115 0.000 1.174 596 D CA -0.290 53.653 54.000 -0.094 0.000 0.949 596 D CB 1.510 42.280 40.800 -0.050 0.000 1.430 596 D HN 0.504 nan 8.370 nan 0.000 0.467 597 T N -2.926 111.672 114.554 0.074 0.000 3.186 597 T HA 0.518 4.867 4.350 -0.001 0.000 0.257 597 T C 0.775 175.550 174.700 0.125 0.000 1.029 597 T CA -0.197 62.008 62.100 0.174 0.000 0.916 597 T CB -0.581 68.314 68.868 0.045 0.000 1.041 597 T HN 0.686 nan 8.240 nan 0.000 0.562 598 A N 0.644 123.525 122.820 0.101 0.000 2.548 598 A HA 0.527 4.847 4.320 -0.001 0.000 0.247 598 A C 1.728 179.390 177.584 0.131 0.000 1.067 598 A CA 0.312 52.406 52.037 0.095 0.000 0.757 598 A CB -1.080 17.968 19.000 0.080 0.000 0.996 598 A HN 1.501 nan 8.150 nan 0.000 0.504 599 G N 1.489 110.364 108.800 0.125 0.000 2.176 599 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.253 599 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.253 599 G C 0.398 175.433 174.900 0.225 0.000 0.979 599 G CA 0.696 45.886 45.100 0.149 0.000 0.641 599 G HN 0.895 nan 8.290 nan 0.000 0.530 600 Q N -0.864 119.078 119.800 0.237 0.000 2.086 600 Q HA 0.285 4.624 4.340 -0.001 0.000 0.220 600 Q C 1.307 177.456 176.000 0.247 0.000 0.792 600 Q CA 0.095 56.126 55.803 0.380 0.000 1.062 600 Q CB 0.619 29.538 28.738 0.302 0.000 1.198 600 Q HN 0.489 nan 8.270 nan 0.000 0.466 601 E N 1.405 121.694 120.200 0.148 0.000 2.150 601 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 601 E C 1.690 178.396 176.600 0.177 0.000 0.985 601 E CA 1.093 57.624 56.400 0.219 0.000 0.814 601 E CB 0.015 29.854 29.700 0.232 0.000 0.752 601 E HN 0.316 nan 8.360 nan 0.000 0.466 602 R N 0.056 120.484 120.500 -0.121 0.000 2.323 602 R HA 0.043 4.382 4.340 -0.001 0.000 0.198 602 R C -0.322 175.726 176.300 -0.421 0.000 0.988 602 R CA 0.246 56.164 56.100 -0.304 0.000 1.041 602 R CB -0.114 29.926 30.300 -0.433 0.000 0.926 602 R HN -0.019 nan 8.270 nan 0.000 0.476 603 F N 1.788 121.767 119.950 0.049 0.000 2.309 603 F HA 0.449 4.976 4.527 -0.001 0.000 0.366 603 F C 1.124 176.917 175.800 -0.011 0.000 1.104 603 F CA -1.223 56.776 58.000 -0.001 0.000 1.179 603 F CB 1.071 40.050 39.000 -0.036 0.000 1.437 603 F HN -0.178 nan 8.300 nan 0.000 0.528 604 R N 0.145 120.716 120.500 0.118 0.000 2.092 604 R HA -0.103 4.236 4.340 -0.001 0.000 0.231 604 R C 2.006 178.342 176.300 0.060 0.000 1.119 604 R CA 1.377 57.525 56.100 0.079 0.000 0.970 604 R CB -0.140 30.177 30.300 0.029 0.000 0.864 604 R HN 0.427 nan 8.270 nan 0.000 0.440 605 S N 0.807 116.540 115.700 0.054 0.000 2.383 605 S HA -0.033 4.436 4.470 -0.001 0.000 0.227 605 S C 1.916 176.488 174.600 -0.047 0.000 1.026 605 S CA 0.851 59.061 58.200 0.016 0.000 0.981 605 S CB -0.055 63.156 63.200 0.017 0.000 0.818 605 S HN 0.198 nan 8.310 nan 0.000 0.472 606 I N 1.601 122.116 120.570 -0.093 0.000 2.202 606 I HA -0.205 3.964 4.170 -0.001 0.000 0.242 606 I C 2.706 178.557 176.117 -0.443 0.000 1.091 606 I CA 1.033 62.154 61.300 -0.298 0.000 1.368 606 I CB -0.521 37.277 38.000 -0.337 0.000 1.058 606 I HN 0.255 nan 8.210 nan 0.000 0.410 607 A N 1.020 123.668 122.820 -0.286 0.000 1.892 607 A HA -0.290 4.029 4.320 -0.001 0.000 0.218 607 A C 2.303 179.561 177.584 -0.544 0.000 1.188 607 A CA 2.094 53.883 52.037 -0.414 0.000 0.631 607 A CB -0.590 18.382 19.000 -0.046 0.000 0.822 607 A HN 0.349 nan 8.150 nan 0.000 0.447 608 K N -0.519 119.799 120.400 -0.136 0.000 2.026 608 K HA -0.119 4.201 4.320 -0.001 0.000 0.208 608 K C 2.509 179.156 176.600 0.078 0.000 1.048 608 K CA 1.398 57.731 56.287 0.076 0.000 0.929 608 K CB -0.293 32.279 32.500 0.120 0.000 0.713 608 K HN 0.496 nan 8.250 nan 0.000 0.439 609 S N 0.271 115.986 115.700 0.023 0.000 2.365 609 S HA -0.206 4.263 4.470 -0.001 0.000 0.225 609 S C 1.945 176.692 174.600 0.244 0.000 1.039 609 S CA 1.213 59.469 58.200 0.094 0.000 1.033 609 S CB -0.320 62.899 63.200 0.032 0.000 0.887 609 S HN 0.252 nan 8.310 nan 0.000 0.447 610 Y N 0.834 121.151 120.300 0.028 0.000 2.181 610 Y HA -0.023 4.527 4.550 -0.001 0.000 0.288 610 Y C 2.218 178.203 175.900 0.141 0.000 1.146 610 Y CA 0.514 58.700 58.100 0.143 0.000 1.164 610 Y CB -1.369 37.102 38.460 0.018 0.000 0.982 610 Y HN 0.328 nan 8.280 nan 0.000 0.515 611 F N -0.213 119.911 119.950 0.291 0.000 2.234 611 F HA -0.114 4.412 4.527 -0.001 0.000 0.299 611 F C 2.328 178.211 175.800 0.139 0.000 1.087 611 F CA 0.798 58.890 58.000 0.153 0.000 1.340 611 F CB -0.955 38.112 39.000 0.112 0.000 1.031 611 F HN -0.046 nan 8.300 nan 0.000 0.500 612 R N 0.426 121.117 120.500 0.317 0.000 2.120 612 R HA -0.132 4.207 4.340 -0.001 0.000 0.234 612 R C 2.425 178.849 176.300 0.207 0.000 1.123 612 R CA 1.648 57.878 56.100 0.217 0.000 0.975 612 R CB -0.540 29.862 30.300 0.169 0.000 0.866 612 R HN 0.346 nan 8.270 nan 0.000 0.446 613 K N 0.833 121.390 120.400 0.262 0.000 2.262 613 K HA 0.273 4.592 4.320 -0.001 0.000 0.200 613 K C 0.893 177.675 176.600 0.304 0.000 1.049 613 K CA 0.819 57.264 56.287 0.263 0.000 0.979 613 K CB -0.086 32.590 32.500 0.294 0.000 0.773 613 K HN 0.297 nan 8.250 nan 0.000 0.474 614 A N 2.019 125.026 122.820 0.311 0.000 2.498 614 A HA 0.301 4.620 4.320 -0.001 0.000 0.239 614 A C 0.296 177.974 177.584 0.157 0.000 1.068 614 A CA 0.094 52.255 52.037 0.207 0.000 0.766 614 A CB 0.248 19.298 19.000 0.084 0.000 1.003 614 A HN 0.433 nan 8.150 nan 0.000 0.497 615 D N 1.063 121.551 120.400 0.147 0.000 2.289 615 D HA 0.192 4.832 4.640 -0.001 0.000 0.207 615 D C 0.857 177.198 176.300 0.067 0.000 0.966 615 D CA 1.640 55.724 54.000 0.140 0.000 0.868 615 D CB 0.399 41.347 40.800 0.247 0.000 0.943 615 D HN 0.729 nan 8.370 nan 0.000 0.514 616 G N -0.467 108.345 108.800 0.020 0.000 2.646 616 G HA2 0.471 4.431 3.960 -0.001 0.000 0.291 616 G HA3 0.471 4.431 3.960 -0.001 0.000 0.291 616 G C -1.635 173.215 174.900 -0.083 0.000 1.445 616 G CA -0.480 44.601 45.100 -0.031 0.000 0.814 616 G HN -0.076 nan 8.290 nan 0.000 0.495 617 V N 0.635 120.488 119.914 -0.102 0.000 2.540 617 V HA 0.490 4.609 4.120 -0.001 0.000 0.302 617 V C -0.158 175.839 176.094 -0.162 0.000 1.035 617 V CA -0.663 61.551 62.300 -0.144 0.000 0.873 617 V CB 1.603 33.336 31.823 -0.150 0.000 0.992 617 V HN 0.626 nan 8.190 nan 0.000 0.428 618 L N 5.463 126.552 121.223 -0.224 0.000 2.268 618 L HA 0.440 4.779 4.340 -0.001 0.000 0.289 618 L C -0.539 176.168 176.870 -0.272 0.000 1.064 618 L CA -0.265 54.409 54.840 -0.276 0.000 0.824 618 L CB 1.064 42.855 42.059 -0.447 0.000 1.202 618 L HN 0.463 nan 8.230 nan 0.000 0.433 619 L N 5.386 126.500 121.223 -0.181 0.000 2.276 619 L HA 0.521 4.861 4.340 -0.001 0.000 0.286 619 L C -0.803 176.028 176.870 -0.065 0.000 1.024 619 L CA -0.216 54.538 54.840 -0.143 0.000 0.826 619 L CB 1.096 43.103 42.059 -0.088 0.000 1.211 619 L HN 0.321 nan 8.230 nan 0.000 0.422 620 L N 6.437 127.593 121.223 -0.110 0.000 2.322 620 L HA 0.562 4.902 4.340 -0.001 0.000 0.279 620 L C -0.382 176.570 176.870 0.137 0.000 1.036 620 L CA -0.151 54.662 54.840 -0.046 0.000 0.807 620 L CB 1.316 43.303 42.059 -0.120 0.000 1.226 620 L HN 0.656 nan 8.230 nan 0.000 0.433 621 Y N -1.311 119.054 120.300 0.109 0.000 2.662 621 Y HA 0.751 5.300 4.550 -0.001 0.000 0.335 621 Y C -0.816 175.167 175.900 0.138 0.000 1.066 621 Y CA -1.519 56.681 58.100 0.166 0.000 1.116 621 Y CB 1.136 39.776 38.460 0.299 0.000 1.308 621 Y HN 0.536 nan 8.280 nan 0.000 0.502 622 D N 1.056 121.589 120.400 0.221 0.000 2.349 622 D HA 0.175 4.814 4.640 -0.001 0.000 0.232 622 D C 0.918 177.319 176.300 0.169 0.000 1.071 622 D CA -0.641 53.416 54.000 0.095 0.000 0.832 622 D CB 1.933 42.807 40.800 0.123 0.000 1.086 622 D HN 0.715 nan 8.370 nan 0.000 0.504 623 V N 2.214 122.141 119.914 0.023 0.000 2.688 623 V HA -0.164 3.955 4.120 -0.001 0.000 0.256 623 V C 1.580 177.726 176.094 0.087 0.000 1.084 623 V CA 2.270 64.632 62.300 0.102 0.000 1.103 623 V CB -1.557 30.274 31.823 0.014 0.000 0.688 623 V HN 0.714 nan 8.190 nan 0.000 0.480 624 T N -3.900 110.694 114.554 0.067 0.000 3.107 624 T HA 0.158 4.507 4.350 -0.001 0.000 0.249 624 T C 0.617 175.361 174.700 0.072 0.000 1.096 624 T CA 0.448 62.577 62.100 0.049 0.000 1.012 624 T CB -0.771 68.118 68.868 0.035 0.000 0.977 624 T HN 0.622 nan 8.240 nan 0.000 0.527 625 C N 1.753 121.126 119.300 0.121 0.000 2.534 625 C HA 0.775 5.234 4.460 -0.001 0.000 0.309 625 C C 1.594 176.693 174.990 0.181 0.000 1.072 625 C CA 0.208 59.306 59.018 0.134 0.000 1.441 625 C CB -0.080 27.744 27.740 0.140 0.000 1.906 625 C HN 0.655 nan 8.230 nan 0.000 0.429 626 E N 3.175 123.456 120.200 0.135 0.000 2.130 626 E HA -0.272 4.077 4.350 -0.001 0.000 0.196 626 E C 2.127 178.848 176.600 0.202 0.000 0.998 626 E CA 1.913 58.409 56.400 0.160 0.000 0.806 626 E CB -0.297 29.463 29.700 0.100 0.000 0.738 626 E HN 0.858 nan 8.360 nan 0.000 0.459 627 K N 0.528 121.018 120.400 0.150 0.000 2.057 627 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 627 K C 2.615 179.310 176.600 0.158 0.000 1.049 627 K CA 1.866 58.229 56.287 0.127 0.000 0.931 627 K CB -0.318 32.239 32.500 0.096 0.000 0.714 627 K HN 0.508 nan 8.250 nan 0.000 0.440 628 S N 0.093 115.920 115.700 0.212 0.000 2.399 628 S HA -0.174 4.295 4.470 -0.001 0.000 0.231 628 S C 1.909 176.695 174.600 0.310 0.000 1.022 628 S CA 0.951 59.316 58.200 0.275 0.000 0.983 628 S CB -0.597 62.782 63.200 0.298 0.000 0.803 628 S HN 0.424 nan 8.310 nan 0.000 0.480 629 F N 2.136 122.137 119.950 0.084 0.000 2.163 629 F HA 0.261 4.788 4.527 -0.001 0.000 0.297 629 F C 1.872 177.622 175.800 -0.083 0.000 1.094 629 F CA 0.823 58.717 58.000 -0.176 0.000 1.290 629 F CB -0.400 38.408 39.000 -0.321 0.000 1.017 629 F HN 0.148 nan 8.300 nan 0.000 0.483 630 L N 0.246 121.428 121.223 -0.069 0.000 2.083 630 L HA -0.244 4.095 4.340 -0.001 0.000 0.209 630 L C 1.810 178.598 176.870 -0.137 0.000 1.083 630 L CA 1.819 56.566 54.840 -0.154 0.000 0.752 630 L CB -0.864 41.188 42.059 -0.012 0.000 0.899 630 L HN 0.211 nan 8.230 nan 0.000 0.433 631 N N -0.300 118.380 118.700 -0.034 0.000 2.459 631 N HA -0.100 4.639 4.740 -0.001 0.000 0.181 631 N C 1.726 177.260 175.510 0.039 0.000 1.046 631 N CA 0.149 53.184 53.050 -0.024 0.000 0.904 631 N CB 0.156 38.675 38.487 0.053 0.000 0.964 631 N HN 0.180 nan 8.380 nan 0.000 0.444 632 I N 1.817 122.435 120.570 0.080 0.000 2.229 632 I HA -0.320 3.849 4.170 -0.001 0.000 0.250 632 I C 2.050 178.191 176.117 0.039 0.000 1.096 632 I CA 1.555 62.928 61.300 0.122 0.000 1.358 632 I CB -0.782 37.179 38.000 -0.066 0.000 1.047 632 I HN 0.225 nan 8.210 nan 0.000 0.422 633 R N 0.307 120.779 120.500 -0.047 0.000 2.096 633 R HA -0.138 4.201 4.340 -0.001 0.000 0.235 633 R C 2.107 178.354 176.300 -0.090 0.000 1.127 633 R CA 0.981 57.072 56.100 -0.015 0.000 0.968 633 R CB -0.158 30.130 30.300 -0.020 0.000 0.861 633 R HN 0.485 nan 8.270 nan 0.000 0.440 634 E N -0.078 120.025 120.200 -0.161 0.000 2.047 634 E HA -0.207 4.142 4.350 -0.001 0.000 0.191 634 E C 1.897 178.337 176.600 -0.266 0.000 0.987 634 E CA 1.180 57.419 56.400 -0.269 0.000 0.799 634 E CB -0.231 29.204 29.700 -0.442 0.000 0.752 634 E HN 0.471 nan 8.360 nan 0.000 0.449 635 W N 1.208 122.472 121.300 -0.059 0.000 2.355 635 W HA -0.167 4.492 4.660 -0.001 0.000 0.309 635 W C 2.483 178.862 176.519 -0.233 0.000 1.206 635 W CA 0.464 57.767 57.345 -0.071 0.000 1.284 635 W CB -0.594 28.843 29.460 -0.037 0.000 1.145 635 W HN -0.134 nan 8.180 nan 0.000 0.502 636 V N 0.482 120.342 119.914 -0.090 0.000 2.332 636 V HA -0.323 3.796 4.120 -0.001 0.000 0.248 636 V C 1.652 177.564 176.094 -0.305 0.000 1.055 636 V CA 2.233 64.318 62.300 -0.359 0.000 1.038 636 V CB -0.912 30.417 31.823 -0.823 0.000 0.651 636 V HN 0.066 nan 8.190 nan 0.000 0.450 637 D N -0.359 119.918 120.400 -0.205 0.000 2.123 637 D HA -0.186 4.454 4.640 -0.001 0.000 0.196 637 D C 2.204 178.462 176.300 -0.070 0.000 0.992 637 D CA 1.563 55.488 54.000 -0.125 0.000 0.833 637 D CB -0.228 40.517 40.800 -0.091 0.000 0.954 637 D HN 0.360 nan 8.370 nan 0.000 0.455 638 M N -0.484 119.103 119.600 -0.022 0.000 2.117 638 M HA -0.099 4.380 4.480 -0.001 0.000 0.262 638 M C 2.139 178.481 176.300 0.069 0.000 1.065 638 M CA 1.078 56.444 55.300 0.111 0.000 1.114 638 M CB -0.172 32.628 32.600 0.334 0.000 1.361 638 M HN 0.034 nan 8.290 nan 0.000 0.408 639 I N -0.095 120.324 120.570 -0.251 0.000 2.202 639 I HA -0.248 3.921 4.170 -0.001 0.000 0.242 639 I C 2.263 178.282 176.117 -0.163 0.000 1.091 639 I CA 1.367 62.398 61.300 -0.449 0.000 1.368 639 I CB -0.460 37.116 38.000 -0.706 0.000 1.058 639 I HN 0.311 nan 8.210 nan 0.000 0.410 640 E N 0.434 120.542 120.200 -0.152 0.000 2.106 640 E HA -0.255 4.094 4.350 -0.001 0.000 0.192 640 E C 1.628 178.213 176.600 -0.026 0.000 0.984 640 E CA 1.420 57.767 56.400 -0.087 0.000 0.806 640 E CB -0.144 29.492 29.700 -0.106 0.000 0.750 640 E HN 0.459 nan 8.360 nan 0.000 0.458 641 D N 0.868 121.263 120.400 -0.008 0.000 2.097 641 D HA -0.135 4.505 4.640 -0.001 0.000 0.195 641 D C 1.934 178.270 176.300 0.060 0.000 0.989 641 D CA 1.659 55.675 54.000 0.027 0.000 0.827 641 D CB -0.056 40.765 40.800 0.034 0.000 0.966 641 D HN 0.103 nan 8.370 nan 0.000 0.456 642 A N 0.389 123.272 122.820 0.105 0.000 1.851 642 A HA 0.274 4.594 4.320 -0.001 0.000 0.216 642 A C 1.543 179.194 177.584 0.111 0.000 1.195 642 A CA 1.829 53.955 52.037 0.148 0.000 0.622 642 A CB -0.893 18.276 19.000 0.282 0.000 0.831 642 A HN 0.415 nan 8.150 nan 0.000 0.444 648 P HA 0.314 nan 4.420 nan 0.000 0.262 648 P C -0.894 176.380 177.300 -0.044 0.000 1.182 648 P CA 0.394 63.480 63.100 -0.024 0.000 0.761 648 P CB 0.223 31.910 31.700 -0.023 0.000 0.795 649 I N 2.968 123.513 120.570 -0.040 0.000 2.433 649 I HA 0.418 4.587 4.170 -0.001 0.000 0.292 649 I C 0.007 176.117 176.117 -0.010 0.000 1.001 649 I CA -1.007 60.261 61.300 -0.052 0.000 1.119 649 I CB 1.790 39.747 38.000 -0.072 0.000 1.289 649 I HN 0.229 nan 8.210 nan 0.000 0.438 650 M N 7.828 127.415 119.600 -0.022 0.000 2.072 650 M HA 0.405 4.884 4.480 -0.001 0.000 0.331 650 M C -1.540 174.770 176.300 0.017 0.000 1.004 650 M CA -0.615 54.689 55.300 0.006 0.000 0.952 650 M CB 1.061 33.650 32.600 -0.018 0.000 1.511 650 M HN 0.466 nan 8.290 nan 0.000 0.422 651 L N 6.691 127.989 121.223 0.125 0.000 2.361 651 L HA 0.526 4.865 4.340 -0.001 0.000 0.278 651 L C -1.233 175.717 176.870 0.134 0.000 1.113 651 L CA 0.238 55.218 54.840 0.234 0.000 0.849 651 L CB 0.653 42.991 42.059 0.466 0.000 1.155 651 L HN 0.600 nan 8.230 nan 0.000 0.452 652 V N 4.929 124.869 119.914 0.043 0.000 2.378 652 V HA 0.515 4.635 4.120 -0.001 0.000 0.288 652 V C 0.645 176.544 176.094 -0.326 0.000 1.016 652 V CA -0.541 61.662 62.300 -0.161 0.000 0.840 652 V CB 1.307 33.044 31.823 -0.144 0.000 0.994 652 V HN 0.884 nan 8.190 nan 0.000 0.431 653 G N 3.104 111.600 108.800 -0.507 0.000 2.546 653 G HA2 0.311 4.270 3.960 -0.001 0.000 0.320 653 G HA3 0.311 4.270 3.960 -0.001 0.000 0.320 653 G C -0.211 174.424 174.900 -0.441 0.000 0.984 653 G CA -0.233 44.339 45.100 -0.880 0.000 1.183 653 G HN 0.615 nan 8.290 nan 0.000 0.443 654 N N 1.279 119.762 118.700 -0.361 0.000 2.463 654 N HA 0.280 5.019 4.740 -0.001 0.000 0.270 654 N C 0.635 176.083 175.510 -0.102 0.000 1.205 654 N CA -0.455 52.511 53.050 -0.140 0.000 0.974 654 N CB 0.491 38.960 38.487 -0.029 0.000 1.197 654 N HN 0.515 nan 8.380 nan 0.000 0.504 655 K N -0.460 119.902 120.400 -0.064 0.000 3.218 655 K HA -0.191 4.129 4.320 -0.001 0.000 0.276 655 K C 0.338 176.901 176.600 -0.063 0.000 1.173 655 K CA 0.581 56.834 56.287 -0.056 0.000 0.812 655 K CB -2.095 30.396 32.500 -0.016 0.000 1.275 655 K HN 0.516 nan 8.250 nan 0.000 0.504 656 A N 1.714 124.488 122.820 -0.077 0.000 2.019 656 A HA -0.209 4.110 4.320 -0.001 0.000 0.219 656 A C 1.950 179.500 177.584 -0.057 0.000 1.164 656 A CA 1.803 53.803 52.037 -0.061 0.000 0.644 656 A CB -0.299 18.663 19.000 -0.064 0.000 0.805 656 A HN 0.655 nan 8.150 nan 0.000 0.449 657 D N 0.255 120.608 120.400 -0.077 0.000 2.309 657 D HA -0.145 4.495 4.640 -0.001 0.000 0.212 657 D C 1.413 177.679 176.300 -0.057 0.000 0.968 657 D CA 1.052 55.006 54.000 -0.078 0.000 0.882 657 D CB -0.321 40.409 40.800 -0.117 0.000 0.918 657 D HN 0.588 nan 8.370 nan 0.000 0.503 658 I N -0.047 120.496 120.570 -0.044 0.000 3.883 658 I HA 0.058 4.228 4.170 -0.001 0.000 0.326 658 I C 2.583 178.689 176.117 -0.018 0.000 1.283 658 I CA -0.351 60.934 61.300 -0.025 0.000 1.161 658 I CB -0.133 37.860 38.000 -0.012 0.000 1.012 658 I HN -0.116 nan 8.210 nan 0.000 0.421 659 R N 1.768 122.255 120.500 -0.022 0.000 2.083 659 R HA -0.213 4.126 4.340 -0.001 0.000 0.237 659 R C 1.629 177.919 176.300 -0.017 0.000 1.137 659 R CA 2.168 58.257 56.100 -0.018 0.000 0.951 659 R CB -0.073 30.216 30.300 -0.018 0.000 0.851 659 R HN 0.211 nan 8.270 nan 0.000 0.434 660 D N -0.402 119.987 120.400 -0.018 0.000 2.123 660 D HA -0.128 4.511 4.640 -0.001 0.000 0.196 660 D C 1.779 178.072 176.300 -0.012 0.000 0.992 660 D CA 1.863 55.854 54.000 -0.016 0.000 0.833 660 D CB -0.411 40.379 40.800 -0.017 0.000 0.954 660 D HN 0.308 nan 8.370 nan 0.000 0.455 661 T N 0.636 115.183 114.554 -0.011 0.000 2.708 661 T HA -0.105 4.244 4.350 -0.001 0.000 0.266 661 T C 2.024 176.722 174.700 -0.004 0.000 1.037 661 T CA 1.561 63.657 62.100 -0.006 0.000 1.146 661 T CB -0.384 68.481 68.868 -0.004 0.000 0.865 661 T HN 0.194 nan 8.240 nan 0.000 0.435 662 A N 1.742 124.560 122.820 -0.004 0.000 1.873 662 A HA -0.004 4.315 4.320 -0.001 0.000 0.218 662 A C 2.665 180.244 177.584 -0.008 0.000 1.193 662 A CA 2.233 54.268 52.037 -0.003 0.000 0.629 662 A CB -1.308 17.690 19.000 -0.004 0.000 0.826 662 A HN 0.527 nan 8.150 nan 0.000 0.447 663 A N -1.477 121.336 122.820 -0.013 0.000 1.933 663 A HA -0.066 4.253 4.320 -0.001 0.000 0.218 663 A C 2.296 179.873 177.584 -0.011 0.000 1.175 663 A CA 2.296 54.324 52.037 -0.016 0.000 0.628 663 A CB -1.303 17.685 19.000 -0.019 0.000 0.814 663 A HN 0.458 nan 8.150 nan 0.000 0.444 664 T N 0.268 114.816 114.554 -0.009 0.000 2.684 664 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 664 T C 1.424 176.122 174.700 -0.004 0.000 1.036 664 T CA 1.715 63.811 62.100 -0.006 0.000 1.148 664 T CB -0.273 68.592 68.868 -0.005 0.000 0.863 664 T HN 0.665 nan 8.240 nan 0.000 0.436 665 E N 0.125 120.323 120.200 -0.003 0.000 2.463 665 E HA 0.254 4.603 4.350 -0.001 0.000 0.191 665 E C 1.407 178.007 176.600 -0.001 0.000 1.083 665 E CA 0.097 56.497 56.400 -0.000 0.000 0.872 665 E CB -0.077 29.625 29.700 0.003 0.000 0.966 665 E HN 0.550 nan 8.360 nan 0.000 0.491 666 G N 2.275 111.073 108.800 -0.004 0.000 2.168 666 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.263 666 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.263 666 G C 0.217 175.114 174.900 -0.005 0.000 0.977 666 G CA 0.616 45.713 45.100 -0.005 0.000 0.659 666 G HN 0.411 nan 8.290 nan 0.000 0.533 667 Q N 0.551 120.348 119.800 -0.004 0.000 2.293 667 Q HA 0.581 4.921 4.340 -0.001 0.000 0.251 667 Q C 0.548 176.541 176.000 -0.012 0.000 0.930 667 Q CA 0.225 56.027 55.803 -0.003 0.000 0.893 667 Q CB 0.473 29.214 28.738 0.004 0.000 1.215 667 Q HN 0.639 nan 8.270 nan 0.000 0.425 668 K N 2.047 122.439 120.400 -0.013 0.000 2.350 668 K HA 0.343 4.662 4.320 -0.001 0.000 0.279 668 K C -0.830 175.749 176.600 -0.036 0.000 1.027 668 K CA -0.299 55.969 56.287 -0.031 0.000 0.969 668 K CB 0.266 32.749 32.500 -0.028 0.000 0.954 668 K HN 0.708 nan 8.250 nan 0.000 0.474 669 C N 0.877 120.136 119.300 -0.067 0.000 2.667 669 C HA 0.661 5.120 4.460 -0.001 0.000 0.323 669 C C 0.021 174.915 174.990 -0.160 0.000 1.214 669 C CA -0.997 57.977 59.018 -0.073 0.000 1.721 669 C CB 1.884 29.591 27.740 -0.054 0.000 2.275 669 C HN 0.680 nan 8.230 nan 0.000 0.491 670 V N 3.961 123.776 119.914 -0.165 0.000 2.408 670 V HA 0.252 4.371 4.120 -0.001 0.000 0.267 670 V C -2.040 173.904 176.094 -0.250 0.000 1.047 670 V CA -0.899 61.194 62.300 -0.346 0.000 0.937 670 V CB 0.609 32.151 31.823 -0.468 0.000 0.999 670 V HN 0.755 nan 8.190 nan 0.000 0.472 671 P HA 0.185 nan 4.420 nan 0.000 0.271 671 P C 1.177 178.503 177.300 0.043 0.000 1.218 671 P CA -0.073 62.953 63.100 -0.123 0.000 0.780 671 P CB 0.922 32.543 31.700 -0.131 0.000 0.901 672 G N 1.083 109.972 108.800 0.149 0.000 2.475 672 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.220 672 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.220 672 G C 1.429 176.389 174.900 0.100 0.000 1.125 672 G CA 1.136 46.389 45.100 0.254 0.000 0.755 672 G HN 0.668 nan 8.290 nan 0.000 0.565 673 H N -0.209 118.920 119.070 0.099 0.000 2.352 673 H HA -0.071 4.484 4.556 -0.001 0.000 0.299 673 H C 2.067 177.416 175.328 0.034 0.000 1.097 673 H CA 1.727 57.817 56.048 0.071 0.000 1.311 673 H CB -0.263 29.586 29.762 0.145 0.000 1.377 673 H HN 0.327 nan 8.280 nan 0.000 0.504 674 F N 0.010 119.823 119.950 -0.227 0.000 2.206 674 F HA 0.087 4.613 4.527 -0.001 0.000 0.298 674 F C 2.786 178.439 175.800 -0.246 0.000 1.090 674 F CA 1.152 59.007 58.000 -0.241 0.000 1.323 674 F CB -0.961 37.914 39.000 -0.209 0.000 1.028 674 F HN 0.345 nan 8.300 nan 0.000 0.492 675 G N -0.224 108.467 108.800 -0.181 0.000 2.421 675 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.216 675 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.216 675 G C 1.672 175.951 174.900 -1.036 0.000 1.171 675 G CA 1.111 45.975 45.100 -0.392 0.000 0.775 675 G HN 0.317 nan 8.290 nan 0.000 0.543 676 E N 0.102 119.533 120.200 -1.282 0.000 2.077 676 E HA -0.085 4.264 4.350 -0.001 0.000 0.193 676 E C 2.402 178.746 176.600 -0.427 0.000 0.989 676 E CA 1.353 57.258 56.400 -0.824 0.000 0.800 676 E CB -0.285 29.157 29.700 -0.431 0.000 0.746 676 E HN 0.679 nan 8.360 nan 0.000 0.452 677 K N -0.106 120.029 120.400 -0.442 0.000 2.026 677 K HA -0.139 4.181 4.320 -0.001 0.000 0.208 677 K C 2.301 178.736 176.600 -0.274 0.000 1.048 677 K CA 1.407 57.472 56.287 -0.369 0.000 0.929 677 K CB -0.312 31.895 32.500 -0.488 0.000 0.713 677 K HN 0.166 nan 8.250 nan 0.000 0.439 678 L N 0.960 122.056 121.223 -0.212 0.000 2.046 678 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 678 L C 2.213 178.975 176.870 -0.181 0.000 1.077 678 L CA 2.023 56.729 54.840 -0.223 0.000 0.747 678 L CB -0.662 41.323 42.059 -0.122 0.000 0.896 678 L HN 0.257 nan 8.230 nan 0.000 0.432 679 A N -0.895 121.894 122.820 -0.051 0.000 1.908 679 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 679 A C 2.284 179.870 177.584 0.004 0.000 1.181 679 A CA 2.192 54.274 52.037 0.075 0.000 0.627 679 A CB -0.543 18.552 19.000 0.157 0.000 0.818 679 A HN 0.516 nan 8.150 nan 0.000 0.445 680 M N -0.983 118.568 119.600 -0.082 0.000 2.175 680 M HA -0.125 4.354 4.480 -0.001 0.000 0.264 680 M C 2.234 178.466 176.300 -0.113 0.000 1.063 680 M CA 1.844 57.095 55.300 -0.082 0.000 1.119 680 M CB -0.925 31.611 32.600 -0.106 0.000 1.377 680 M HN 0.453 nan 8.290 nan 0.000 0.415 681 T N 0.007 114.429 114.554 -0.221 0.000 2.653 681 T HA -0.208 4.141 4.350 -0.001 0.000 0.268 681 T C 1.215 175.782 174.700 -0.222 0.000 1.035 681 T CA 1.650 63.561 62.100 -0.316 0.000 1.154 681 T CB -0.366 68.153 68.868 -0.581 0.000 0.862 681 T HN 0.346 nan 8.240 nan 0.000 0.441 682 Y N 0.291 120.565 120.300 -0.044 0.000 2.457 682 Y HA 0.413 4.962 4.550 -0.001 0.000 0.263 682 Y C 1.872 177.757 175.900 -0.026 0.000 1.164 682 Y CA -0.697 57.381 58.100 -0.036 0.000 1.274 682 Y CB -0.450 37.988 38.460 -0.036 0.000 1.097 682 Y HN 0.322 nan 8.280 nan 0.000 0.523 683 G N 0.540 109.399 108.800 0.099 0.000 2.249 683 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.273 683 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.273 683 G C 0.329 175.272 174.900 0.072 0.000 1.036 683 G CA 0.194 45.331 45.100 0.062 0.000 0.824 683 G HN 0.643 nan 8.290 nan 0.000 0.504 684 A N -0.701 122.184 122.820 0.108 0.000 2.279 684 A HA 0.835 5.154 4.320 -0.001 0.000 0.303 684 A C 0.756 178.399 177.584 0.098 0.000 1.108 684 A CA -0.586 51.512 52.037 0.102 0.000 0.830 684 A CB 0.696 19.785 19.000 0.149 0.000 1.106 684 A HN 0.790 nan 8.150 nan 0.000 0.493 685 L N 0.422 121.693 121.223 0.080 0.000 2.464 685 L HA 0.413 4.752 4.340 -0.001 0.000 0.264 685 L C -0.280 176.699 176.870 0.182 0.000 1.199 685 L CA 0.078 54.967 54.840 0.082 0.000 0.818 685 L CB 0.363 42.437 42.059 0.025 0.000 1.102 685 L HN 0.724 nan 8.230 nan 0.000 0.473 686 F N 1.333 121.288 119.950 0.009 0.000 2.565 686 F HA 0.630 5.156 4.527 -0.001 0.000 0.313 686 F C -0.845 174.976 175.800 0.035 0.000 1.091 686 F CA -0.872 57.158 58.000 0.051 0.000 0.915 686 F CB 1.704 40.747 39.000 0.072 0.000 1.208 686 F HN 0.466 nan 8.300 nan 0.000 0.453 687 C N 4.685 123.380 119.300 -1.009 0.000 3.090 687 C HA 0.450 4.909 4.460 -0.001 0.000 0.347 687 C C -1.235 173.221 174.990 -0.889 0.000 1.147 687 C CA -0.520 58.070 59.018 -0.714 0.000 1.305 687 C CB 1.558 29.154 27.740 -0.240 0.000 1.692 687 C HN 0.938 nan 8.230 nan 0.000 0.506 688 E N 2.152 122.025 120.200 -0.545 0.000 2.204 688 E HA 0.626 4.975 4.350 -0.001 0.000 0.276 688 E C -0.189 176.308 176.600 -0.172 0.000 0.974 688 E CA -0.062 56.152 56.400 -0.311 0.000 0.815 688 E CB 1.971 31.584 29.700 -0.144 0.000 1.119 688 E HN 0.803 nan 8.360 nan 0.000 0.393 689 T N -1.191 113.282 114.554 -0.135 0.000 2.865 689 T HA 0.542 4.892 4.350 -0.001 0.000 0.294 689 T C -0.614 174.024 174.700 -0.102 0.000 1.119 689 T CA -0.914 61.129 62.100 -0.094 0.000 1.007 689 T CB 1.801 70.660 68.868 -0.015 0.000 1.225 689 T HN 0.220 nan 8.240 nan 0.000 0.515 690 S N -0.461 115.161 115.700 -0.131 0.000 2.779 690 S HA 0.600 5.069 4.470 -0.001 0.000 0.293 690 S C 1.097 175.573 174.600 -0.206 0.000 1.150 690 S CA -0.138 57.969 58.200 -0.155 0.000 1.057 690 S CB 0.649 63.750 63.200 -0.164 0.000 1.021 690 S HN 1.153 nan 8.310 nan 0.000 0.485 691 A N 5.036 127.750 122.820 -0.176 0.000 1.933 691 A HA -0.039 4.280 4.320 -0.001 0.000 0.218 691 A C 1.981 179.385 177.584 -0.301 0.000 1.175 691 A CA 1.776 53.715 52.037 -0.162 0.000 0.628 691 A CB -0.491 18.533 19.000 0.040 0.000 0.814 691 A HN 0.831 nan 8.150 nan 0.000 0.444 692 K N 0.176 120.194 120.400 -0.637 0.000 2.026 692 K HA -0.217 4.102 4.320 -0.001 0.000 0.208 692 K C 1.266 177.499 176.600 -0.612 0.000 1.048 692 K CA 1.952 57.463 56.287 -1.294 0.000 0.929 692 K CB -0.157 31.606 32.500 -1.229 0.000 0.713 692 K HN 0.576 nan 8.250 nan 0.000 0.439 693 D N -2.212 117.971 120.400 -0.362 0.000 2.369 693 D HA 0.102 4.741 4.640 -0.001 0.000 0.211 693 D C 1.000 177.201 176.300 -0.165 0.000 1.077 693 D CA 0.672 54.542 54.000 -0.217 0.000 0.842 693 D CB 0.702 41.402 40.800 -0.168 0.000 0.947 693 D HN 0.439 nan 8.370 nan 0.000 0.509 694 G N -0.100 108.588 108.800 -0.186 0.000 2.195 694 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.246 694 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.246 694 G C 0.307 175.110 174.900 -0.162 0.000 0.984 694 G CA 0.158 45.157 45.100 -0.167 0.000 0.633 694 G HN 0.389 nan 8.290 nan 0.000 0.525 695 S N 1.490 117.103 115.700 -0.145 0.000 2.596 695 S HA 0.320 4.789 4.470 -0.001 0.000 0.298 695 S C 1.200 175.725 174.600 -0.125 0.000 1.255 695 S CA 0.652 58.782 58.200 -0.117 0.000 1.083 695 S CB 0.457 63.597 63.200 -0.101 0.000 0.837 695 S HN 0.651 nan 8.310 nan 0.000 0.499 696 N N 0.497 119.135 118.700 -0.103 0.000 2.863 696 N HA -0.167 4.572 4.740 -0.001 0.000 0.245 696 N C 0.605 176.049 175.510 -0.110 0.000 1.001 696 N CA 0.814 53.814 53.050 -0.084 0.000 0.901 696 N CB -1.058 37.393 38.487 -0.061 0.000 1.124 696 N HN 0.511 nan 8.380 nan 0.000 0.582 697 I N 0.065 120.511 120.570 -0.207 0.000 2.163 697 I HA -0.153 4.016 4.170 -0.001 0.000 0.240 697 I C 2.318 178.305 176.117 -0.217 0.000 1.081 697 I CA 1.114 62.185 61.300 -0.383 0.000 1.353 697 I CB -0.897 36.761 38.000 -0.570 0.000 1.054 697 I HN -0.001 nan 8.210 nan 0.000 0.407 698 V N 0.950 120.768 119.914 -0.160 0.000 2.358 698 V HA -0.239 3.881 4.120 -0.001 0.000 0.246 698 V C 2.445 178.489 176.094 -0.085 0.000 1.047 698 V CA 1.607 63.847 62.300 -0.099 0.000 1.035 698 V CB -0.732 31.036 31.823 -0.092 0.000 0.658 698 V HN 0.337 nan 8.190 nan 0.000 0.452 699 E N 0.824 120.962 120.200 -0.103 0.000 2.070 699 E HA -0.246 4.103 4.350 -0.001 0.000 0.197 699 E C 2.282 178.817 176.600 -0.110 0.000 1.004 699 E CA 1.745 58.053 56.400 -0.153 0.000 0.805 699 E CB -0.643 28.998 29.700 -0.097 0.000 0.744 699 E HN 0.588 nan 8.360 nan 0.000 0.451 700 A N 0.529 123.371 122.820 0.037 0.000 1.883 700 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 700 A C 2.527 180.176 177.584 0.108 0.000 1.186 700 A CA 1.798 53.916 52.037 0.136 0.000 0.624 700 A CB -0.892 18.221 19.000 0.190 0.000 0.822 700 A HN 0.155 nan 8.150 nan 0.000 0.444 701 V N 0.026 119.998 119.914 0.098 0.000 2.295 701 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 701 V C 2.579 178.672 176.094 -0.002 0.000 1.049 701 V CA 1.954 64.294 62.300 0.068 0.000 1.024 701 V CB -0.875 31.004 31.823 0.093 0.000 0.648 701 V HN 0.566 nan 8.190 nan 0.000 0.447 702 L N -0.690 120.500 121.223 -0.056 0.000 2.013 702 L HA -0.272 4.067 4.340 -0.001 0.000 0.212 702 L C 2.520 179.336 176.870 -0.090 0.000 1.073 702 L CA 2.160 56.937 54.840 -0.105 0.000 0.753 702 L CB -0.846 41.107 42.059 -0.176 0.000 0.890 702 L HN 0.425 nan 8.230 nan 0.000 0.432 703 H N -1.210 117.848 119.070 -0.020 0.000 2.352 703 H HA -0.233 4.322 4.556 -0.001 0.000 0.299 703 H C 2.058 177.366 175.328 -0.032 0.000 1.097 703 H CA 1.525 57.560 56.048 -0.021 0.000 1.311 703 H CB 0.040 29.796 29.762 -0.011 0.000 1.377 703 H HN 0.134 nan 8.280 nan 0.000 0.504 704 L N 0.635 121.911 121.223 0.088 0.000 2.027 704 L HA -0.088 4.252 4.340 -0.001 0.000 0.206 704 L C 2.439 179.283 176.870 -0.043 0.000 1.074 704 L CA 1.751 56.598 54.840 0.013 0.000 0.745 704 L CB -0.869 41.182 42.059 -0.013 0.000 0.898 704 L HN 0.247 nan 8.230 nan 0.000 0.433 705 A N -0.534 122.248 122.820 -0.063 0.000 1.940 705 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 705 A C 2.423 179.907 177.584 -0.166 0.000 1.176 705 A CA 1.840 53.792 52.037 -0.142 0.000 0.631 705 A CB -0.564 18.368 19.000 -0.113 0.000 0.814 705 A HN 0.514 nan 8.150 nan 0.000 0.446 706 R N -1.062 119.388 120.500 -0.083 0.000 2.066 706 R HA -0.139 4.200 4.340 -0.001 0.000 0.232 706 R C 2.256 178.519 176.300 -0.061 0.000 1.131 706 R CA 1.543 57.607 56.100 -0.060 0.000 0.955 706 R CB -0.244 30.054 30.300 -0.003 0.000 0.851 706 R HN 0.583 nan 8.270 nan 0.000 0.432 707 E N 0.391 120.567 120.200 -0.040 0.000 2.106 707 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 707 E C 1.822 178.382 176.600 -0.067 0.000 0.984 707 E CA 0.882 57.261 56.400 -0.035 0.000 0.806 707 E CB 0.052 29.744 29.700 -0.013 0.000 0.750 707 E HN 0.030 nan 8.360 nan 0.000 0.458 708 V N 0.656 120.496 119.914 -0.122 0.000 2.307 708 V HA -0.234 3.885 4.120 -0.001 0.000 0.245 708 V C 2.188 178.141 176.094 -0.234 0.000 1.045 708 V CA 1.987 64.183 62.300 -0.173 0.000 1.024 708 V CB -0.385 31.280 31.823 -0.264 0.000 0.651 708 V HN 0.227 nan 8.190 nan 0.000 0.449 709 K N -0.108 120.093 120.400 -0.333 0.000 2.211 709 K HA -0.161 4.158 4.320 -0.001 0.000 0.204 709 K C 1.977 178.543 176.600 -0.057 0.000 1.047 709 K CA 0.940 57.091 56.287 -0.227 0.000 0.935 709 K CB -0.138 32.247 32.500 -0.191 0.000 0.728 709 K HN 0.241 nan 8.250 nan 0.000 0.452 710 K N 0.929 121.299 120.400 -0.051 0.000 2.569 710 K HA -0.006 4.313 4.320 -0.001 0.000 0.193 710 K C -0.007 176.596 176.600 0.006 0.000 1.026 710 K CA 0.307 56.586 56.287 -0.012 0.000 1.093 710 K CB 0.216 32.708 32.500 -0.012 0.000 0.849 710 K HN 0.084 nan 8.250 nan 0.000 0.509 711 R N 0.000 120.510 120.500 0.017 0.000 2.786 711 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 711 R CA 0.000 56.121 56.100 0.036 0.000 0.921 711 R CB 0.000 30.317 30.300 0.029 0.000 0.687 711 R HN 0.000 nan 8.270 nan 0.000 0.535