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 3a98_1_D DATA FIRST_RESID 529 DATA SEQUENCE SSGPILELKE KIQPEILELI KQQRLNRLVE GTCFRKXXXX XXXXXFWYCR DATA SEQUENCE LSPNHKVLHY GDXXXXXXXX XXXXXXXDKL PVADIKAVVT GKDCPHXXXX DATA SEQUENCE XXXXXNKEVL ELAFSILYDS NCQLNFIAPD KHEYCIWTDG LNALLGKDXX DATA SEQUENCE SDLTRNDLDT LLSXEIKLRL LDLENIQIPD APPPIPKEPS NYDFVYDCN 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 529 S HA 0.000 nan 4.470 nan 0.000 0.327 529 S C 0.000 174.600 174.600 -0.000 0.000 1.055 529 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 529 S CB 0.000 63.200 63.200 0.000 0.000 0.593 530 S N 2.702 118.402 115.700 0.000 0.000 2.383 530 S HA -0.034 4.436 4.470 -0.000 0.000 0.229 530 S C 2.042 176.642 174.600 0.000 0.000 1.030 530 S CA 1.505 59.705 58.200 -0.000 0.000 1.002 530 S CB -1.368 61.832 63.200 0.000 0.000 0.829 530 S HN 1.522 nan 8.310 nan 0.000 0.467 531 G N 3.316 112.116 108.800 0.000 0.000 2.586 531 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 531 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 531 G C -0.570 174.330 174.900 0.000 0.000 1.216 531 G CA 1.292 46.393 45.100 0.001 0.000 0.786 531 G HN 0.540 nan 8.290 nan 0.000 0.583 532 P HA -0.051 nan 4.420 nan 0.000 0.215 532 P C 1.791 179.091 177.300 -0.001 0.000 1.157 532 P CA 0.776 63.876 63.100 -0.000 0.000 0.868 532 P CB -0.064 31.636 31.700 -0.001 0.000 0.788 533 I N -1.499 119.070 120.570 -0.001 0.000 2.226 533 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 533 I C 2.207 178.323 176.117 -0.002 0.000 1.100 533 I CA 1.186 62.485 61.300 -0.002 0.000 1.374 533 I CB -1.307 36.692 38.000 -0.001 0.000 1.057 533 I HN -0.110 nan 8.210 nan 0.000 0.413 534 L N 0.356 121.578 121.223 -0.001 0.000 2.046 534 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 534 L C 2.433 179.302 176.870 -0.001 0.000 1.077 534 L CA 1.877 56.716 54.840 -0.001 0.000 0.747 534 L CB -0.707 41.351 42.059 -0.000 0.000 0.896 534 L HN 0.214 nan 8.230 nan 0.000 0.432 535 E N -0.606 119.593 120.200 -0.001 0.000 2.047 535 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 535 E C 2.205 178.804 176.600 -0.002 0.000 0.987 535 E CA 1.183 57.583 56.400 -0.001 0.000 0.799 535 E CB -0.678 29.022 29.700 -0.000 0.000 0.752 535 E HN 0.369 nan 8.360 nan 0.000 0.449 536 L N 1.807 123.029 121.223 -0.002 0.000 2.042 536 L HA -0.183 4.156 4.340 -0.000 0.000 0.210 536 L C 2.031 178.899 176.870 -0.003 0.000 1.076 536 L CA 1.825 56.663 54.840 -0.003 0.000 0.749 536 L CB -0.350 41.707 42.059 -0.003 0.000 0.893 536 L HN -0.014 nan 8.230 nan 0.000 0.432 537 K N -0.874 119.524 120.400 -0.003 0.000 2.026 537 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 537 K C 2.054 178.652 176.600 -0.004 0.000 1.048 537 K CA 1.536 57.821 56.287 -0.004 0.000 0.929 537 K CB -0.181 32.317 32.500 -0.003 0.000 0.713 537 K HN 0.205 nan 8.250 nan 0.000 0.439 538 E N 1.446 121.644 120.200 -0.003 0.000 2.077 538 E HA -0.162 4.187 4.350 -0.000 0.000 0.193 538 E C 1.605 178.203 176.600 -0.004 0.000 0.989 538 E CA 1.503 57.901 56.400 -0.003 0.000 0.800 538 E CB 0.129 29.828 29.700 -0.002 0.000 0.746 538 E HN 0.050 nan 8.360 nan 0.000 0.452 539 K N -0.270 120.128 120.400 -0.004 0.000 2.217 539 K HA -0.009 4.311 4.320 -0.000 0.000 0.202 539 K C 1.959 178.556 176.600 -0.005 0.000 1.051 539 K CA 0.928 57.213 56.287 -0.004 0.000 0.952 539 K CB 0.114 32.611 32.500 -0.003 0.000 0.736 539 K HN 0.344 nan 8.250 nan 0.000 0.453 540 I N -0.160 120.407 120.570 -0.005 0.000 3.939 540 I HA -0.072 4.098 4.170 -0.000 0.000 0.313 540 I C 2.482 178.594 176.117 -0.007 0.000 1.274 540 I CA 0.097 61.394 61.300 -0.006 0.000 1.301 540 I CB 0.037 38.033 38.000 -0.006 0.000 1.105 540 I HN 0.092 nan 8.210 nan 0.000 0.427 541 Q N 2.061 121.857 119.800 -0.007 0.000 2.133 541 Q HA -0.221 4.119 4.340 -0.000 0.000 0.208 541 Q C -0.685 175.309 176.000 -0.010 0.000 0.991 541 Q CA 2.379 58.177 55.803 -0.008 0.000 0.867 541 Q CB -0.702 28.031 28.738 -0.008 0.000 0.911 541 Q HN 0.291 nan 8.270 nan 0.000 0.417 542 P HA -0.233 nan 4.420 nan 0.000 0.214 542 P C 0.617 177.911 177.300 -0.011 0.000 1.163 542 P CA 2.185 65.279 63.100 -0.010 0.000 0.889 542 P CB -0.265 31.430 31.700 -0.008 0.000 0.790 543 E N -0.554 119.640 120.200 -0.010 0.000 2.110 543 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 543 E C 1.797 178.389 176.600 -0.013 0.000 0.988 543 E CA 1.128 57.522 56.400 -0.010 0.000 0.804 543 E CB -0.986 28.709 29.700 -0.009 0.000 0.745 543 E HN 0.110 nan 8.360 nan 0.000 0.458 544 I N 1.596 122.158 120.570 -0.013 0.000 2.179 544 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 544 I C 2.612 178.717 176.117 -0.020 0.000 1.088 544 I CA 1.170 62.461 61.300 -0.015 0.000 1.357 544 I CB -1.132 36.860 38.000 -0.013 0.000 1.051 544 I HN 0.210 nan 8.210 nan 0.000 0.409 545 L N 0.351 121.562 121.223 -0.020 0.000 2.079 545 L HA -0.231 4.108 4.340 -0.000 0.000 0.210 545 L C 2.591 179.443 176.870 -0.030 0.000 1.081 545 L CA 1.430 56.254 54.840 -0.026 0.000 0.752 545 L CB -0.604 41.441 42.059 -0.023 0.000 0.896 545 L HN 0.228 nan 8.230 nan 0.000 0.433 546 E N 0.580 120.766 120.200 -0.023 0.000 2.106 546 E HA -0.209 4.140 4.350 -0.000 0.000 0.192 546 E C 2.038 178.623 176.600 -0.025 0.000 0.984 546 E CA 1.056 57.443 56.400 -0.022 0.000 0.806 546 E CB -0.202 29.489 29.700 -0.014 0.000 0.750 546 E HN 0.195 nan 8.360 nan 0.000 0.458 547 L N 0.295 121.504 121.223 -0.023 0.000 2.046 547 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 547 L C 2.221 179.070 176.870 -0.034 0.000 1.077 547 L CA 1.529 56.355 54.840 -0.023 0.000 0.747 547 L CB -0.392 41.655 42.059 -0.019 0.000 0.896 547 L HN 0.267 nan 8.230 nan 0.000 0.432 548 I N -1.022 119.524 120.570 -0.039 0.000 2.252 548 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 548 I C 2.511 178.584 176.117 -0.073 0.000 1.102 548 I CA 1.205 62.473 61.300 -0.054 0.000 1.385 548 I CB -0.394 37.575 38.000 -0.051 0.000 1.064 548 I HN 0.256 nan 8.210 nan 0.000 0.414 549 K N 1.067 121.427 120.400 -0.067 0.000 2.020 549 K HA -0.275 4.045 4.320 -0.000 0.000 0.212 549 K C 2.162 178.707 176.600 -0.092 0.000 1.050 549 K CA 1.831 58.068 56.287 -0.083 0.000 0.929 549 K CB -0.102 32.363 32.500 -0.059 0.000 0.714 549 K HN 0.337 nan 8.250 nan 0.000 0.443 550 Q N 0.096 119.861 119.800 -0.059 0.000 2.061 550 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 550 Q C 2.328 178.287 176.000 -0.069 0.000 0.984 550 Q CA 1.677 57.453 55.803 -0.044 0.000 0.846 550 Q CB -0.145 28.584 28.738 -0.016 0.000 0.902 550 Q HN 0.409 nan 8.270 nan 0.000 0.421 551 Q N 0.698 120.455 119.800 -0.072 0.000 2.096 551 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 551 Q C 1.993 177.916 176.000 -0.130 0.000 0.982 551 Q CA 1.313 57.068 55.803 -0.080 0.000 0.850 551 Q CB 0.094 28.793 28.738 -0.066 0.000 0.901 551 Q HN 0.283 nan 8.270 nan 0.000 0.422 552 R N 0.217 120.619 120.500 -0.164 0.000 2.073 552 R HA -0.065 4.275 4.340 -0.000 0.000 0.234 552 R C 2.570 178.685 176.300 -0.308 0.000 1.134 552 R CA 0.980 56.935 56.100 -0.242 0.000 0.952 552 R CB -0.933 29.223 30.300 -0.240 0.000 0.850 552 R HN 0.350 nan 8.270 nan 0.000 0.433 553 L N 1.155 122.205 121.223 -0.288 0.000 2.017 553 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 553 L C 2.009 178.705 176.870 -0.290 0.000 1.073 553 L CA 1.246 55.853 54.840 -0.387 0.000 0.745 553 L CB -0.701 41.067 42.059 -0.486 0.000 0.894 553 L HN 0.158 nan 8.230 nan 0.000 0.432 554 N N 0.385 118.989 118.700 -0.160 0.000 2.149 554 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 554 N C 1.897 177.337 175.510 -0.118 0.000 1.019 554 N CA 1.209 54.210 53.050 -0.081 0.000 0.857 554 N CB -0.269 38.191 38.487 -0.044 0.000 0.997 554 N HN 0.335 nan 8.380 nan 0.000 0.426 555 R N -0.034 120.359 120.500 -0.177 0.000 2.075 555 R HA -0.014 4.326 4.340 -0.000 0.000 0.232 555 R C 1.903 178.036 176.300 -0.277 0.000 1.126 555 R CA 0.718 56.704 56.100 -0.191 0.000 0.963 555 R CB -0.405 29.762 30.300 -0.223 0.000 0.858 555 R HN 0.118 nan 8.270 nan 0.000 0.435 556 L N 0.201 121.151 121.223 -0.456 0.000 1.994 556 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 556 L C 2.398 179.116 176.870 -0.252 0.000 1.071 556 L CA 1.424 55.894 54.840 -0.616 0.000 0.745 556 L CB -0.705 40.897 42.059 -0.762 0.000 0.892 556 L HN -0.054 nan 8.230 nan 0.000 0.431 557 V N -0.375 119.444 119.914 -0.158 0.000 2.324 557 V HA -0.322 3.797 4.120 -0.000 0.000 0.250 557 V C 2.625 178.727 176.094 0.013 0.000 1.060 557 V CA 1.947 64.234 62.300 -0.021 0.000 1.042 557 V CB -0.534 31.310 31.823 0.034 0.000 0.650 557 V HN 0.501 nan 8.190 nan 0.000 0.450 558 E N 0.427 120.623 120.200 -0.007 0.000 2.153 558 E HA 0.103 4.453 4.350 -0.000 0.000 0.194 558 E C 1.010 177.673 176.600 0.104 0.000 0.988 558 E CA 0.860 57.288 56.400 0.046 0.000 0.811 558 E CB -0.312 29.401 29.700 0.023 0.000 0.746 558 E HN 0.691 nan 8.360 nan 0.000 0.466 559 G N -0.902 107.913 108.800 0.024 0.000 2.712 559 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.686 559 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.686 559 G C -0.304 174.525 174.900 -0.118 0.000 1.321 559 G CA -0.197 44.859 45.100 -0.073 0.000 0.813 559 G HN 0.718 nan 8.290 nan 0.000 0.599 560 T N -2.460 111.849 114.554 -0.409 0.000 2.933 560 T HA 0.551 4.901 4.350 -0.000 0.000 0.305 560 T C -0.013 174.240 174.700 -0.745 0.000 1.092 560 T CA -0.020 61.861 62.100 -0.365 0.000 1.008 560 T CB 1.635 70.368 68.868 -0.226 0.000 1.102 560 T HN 2.189 nan 8.240 nan 0.000 0.469 561 C N 5.331 124.508 119.300 -0.206 0.000 2.256 561 C HA 0.699 5.159 4.460 -0.000 0.000 0.333 561 C C 0.221 175.026 174.990 -0.309 0.000 1.183 561 C CA -0.725 58.272 59.018 -0.035 0.000 1.692 561 C CB -2.611 25.254 27.740 0.208 0.000 2.274 561 C HN 0.723 nan 8.230 nan 0.000 0.509 562 F N 3.875 123.628 119.950 -0.329 0.000 2.139 562 F HA 0.625 5.152 4.527 -0.000 0.000 0.273 562 F C 0.944 176.719 175.800 -0.042 0.000 1.058 562 F CA -0.356 57.436 58.000 -0.346 0.000 1.149 562 F CB 0.316 38.827 39.000 -0.815 0.000 1.739 562 F HN 0.547 nan 8.300 nan 0.000 0.536 563 R N -0.072 120.571 120.500 0.239 0.000 2.663 563 R HA 0.395 4.735 4.340 -0.000 0.000 0.267 563 R C -1.644 174.735 176.300 0.131 0.000 1.038 563 R CA -0.745 55.393 56.100 0.064 0.000 0.886 563 R CB 1.882 32.036 30.300 -0.244 0.000 1.249 563 R HN 0.617 nan 8.270 nan 0.000 0.463 575 W N 2.621 124.128 121.300 0.345 0.000 2.958 575 W HA 0.780 5.440 4.660 -0.000 0.000 0.339 575 W C -2.112 174.661 176.519 0.423 0.000 1.174 575 W CA -1.583 55.952 57.345 0.317 0.000 1.064 575 W CB 0.953 30.554 29.460 0.236 0.000 1.471 575 W HN 0.426 nan 8.180 nan 0.000 0.599 576 Y N 0.946 121.446 120.300 0.333 0.000 2.442 576 Y HA 0.509 5.059 4.550 -0.000 0.000 0.344 576 Y C -0.747 175.308 175.900 0.258 0.000 0.976 576 Y CA -1.188 56.977 58.100 0.108 0.000 1.040 576 Y CB 1.711 40.254 38.460 0.139 0.000 1.228 576 Y HN 0.784 nan 8.280 nan 0.000 0.451 577 C N 7.041 126.201 119.300 -0.233 0.000 2.561 577 C HA 0.903 5.363 4.460 -0.000 0.000 0.319 577 C C -1.026 174.030 174.990 0.110 0.000 1.198 577 C CA -0.435 58.677 59.018 0.157 0.000 1.665 577 C CB 1.099 28.961 27.740 0.203 0.000 2.258 577 C HN 1.031 nan 8.230 nan 0.000 0.493 578 R N 3.817 124.531 120.500 0.355 0.000 2.643 578 R HA 0.679 5.019 4.340 -0.000 0.000 0.269 578 R C -2.230 174.253 176.300 0.306 0.000 1.037 578 R CA -0.659 55.602 56.100 0.269 0.000 0.894 578 R CB 1.439 31.873 30.300 0.225 0.000 1.238 578 R HN 0.680 nan 8.270 nan 0.000 0.459 579 L N 2.674 123.995 121.223 0.165 0.000 2.322 579 L HA 0.473 4.813 4.340 -0.000 0.000 0.279 579 L C -0.431 176.535 176.870 0.160 0.000 1.036 579 L CA 0.071 55.002 54.840 0.151 0.000 0.807 579 L CB 1.840 43.891 42.059 -0.015 0.000 1.226 579 L HN 0.784 nan 8.230 nan 0.000 0.433 580 S N 3.779 119.612 115.700 0.221 0.000 2.562 580 S HA 0.291 4.761 4.470 -0.000 0.000 0.281 580 S C -1.878 172.816 174.600 0.157 0.000 1.333 580 S CA -0.723 57.572 58.200 0.159 0.000 1.052 580 S CB 0.526 63.870 63.200 0.240 0.000 0.884 580 S HN 0.651 nan 8.310 nan 0.000 0.506 581 P HA -0.173 nan 4.420 nan 0.000 0.218 581 P C 1.213 178.449 177.300 -0.107 0.000 1.146 581 P CA 1.285 64.399 63.100 0.023 0.000 0.820 581 P CB -0.119 31.573 31.700 -0.012 0.000 0.778 582 N N -1.314 117.352 118.700 -0.057 0.000 2.398 582 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 582 N C -0.203 175.261 175.510 -0.076 0.000 1.122 582 N CA 0.318 53.288 53.050 -0.133 0.000 0.866 582 N CB -0.993 37.474 38.487 -0.034 0.000 0.970 582 N HN 0.298 nan 8.380 nan 0.000 0.462 583 H N -0.881 118.204 119.070 0.024 0.000 2.886 583 H HA -0.068 4.488 4.556 -0.000 0.000 0.294 583 H C 0.015 175.363 175.328 0.033 0.000 1.246 583 H CA 0.342 56.402 56.048 0.019 0.000 1.142 583 H CB -0.665 29.094 29.762 -0.005 0.000 1.358 583 H HN 0.159 nan 8.280 nan 0.000 0.406 584 K N 0.293 120.789 120.400 0.160 0.000 2.477 584 K HA 0.320 4.640 4.320 -0.000 0.000 0.208 584 K C -0.326 176.336 176.600 0.104 0.000 1.117 584 K CA 0.363 56.716 56.287 0.110 0.000 1.039 584 K CB 1.686 34.234 32.500 0.080 0.000 0.937 584 K HN 0.126 nan 8.250 nan 0.000 0.570 585 V N 1.756 121.759 119.914 0.149 0.000 2.851 585 V HA 0.408 4.528 4.120 -0.000 0.000 0.307 585 V C -0.751 175.474 176.094 0.219 0.000 1.129 585 V CA -0.880 61.497 62.300 0.129 0.000 0.932 585 V CB 2.669 34.558 31.823 0.109 0.000 1.024 585 V HN -0.047 nan 8.190 nan 0.000 0.426 586 L N 4.294 125.610 121.223 0.155 0.000 2.265 586 L HA 0.550 4.890 4.340 -0.000 0.000 0.289 586 L C -0.741 176.309 176.870 0.301 0.000 1.033 586 L CA -0.494 54.516 54.840 0.282 0.000 0.814 586 L CB 0.816 43.020 42.059 0.241 0.000 1.203 586 L HN 0.674 nan 8.230 nan 0.000 0.423 587 H N 3.044 122.298 119.070 0.306 0.000 2.552 587 H HA 0.465 5.021 4.556 -0.000 0.000 0.311 587 H C -0.982 174.607 175.328 0.434 0.000 1.071 587 H CA -0.383 55.843 56.048 0.297 0.000 1.307 587 H CB 0.707 30.590 29.762 0.201 0.000 1.416 587 H HN 0.380 nan 8.280 nan 0.000 0.464 588 Y N 0.498 120.975 120.300 0.295 0.000 2.504 588 Y HA 0.798 5.347 4.550 -0.000 0.000 0.344 588 Y C -0.222 175.865 175.900 0.311 0.000 1.023 588 Y CA -1.334 56.994 58.100 0.380 0.000 1.020 588 Y CB 1.064 39.823 38.460 0.498 0.000 1.282 588 Y HN 0.785 nan 8.280 nan 0.000 0.454 589 G N 1.413 110.458 108.800 0.408 0.000 2.782 589 G HA2 0.468 4.428 3.960 -0.000 0.000 0.304 589 G HA3 0.468 4.428 3.960 -0.000 0.000 0.304 589 G C -1.610 173.517 174.900 0.379 0.000 1.315 589 G CA -0.953 44.284 45.100 0.229 0.000 0.791 589 G HN 0.540 nan 8.290 nan 0.000 0.519 607 K N 0.031 120.301 120.400 -0.218 0.000 2.444 607 K HA 0.781 5.101 4.320 -0.000 0.000 0.252 607 K C -1.407 175.213 176.600 0.032 0.000 0.993 607 K CA -0.983 55.219 56.287 -0.142 0.000 0.847 607 K CB 2.579 34.976 32.500 -0.173 0.000 1.340 607 K HN 0.220 nan 8.250 nan 0.000 0.446 608 L N 2.124 123.339 121.223 -0.013 0.000 2.752 608 L HA 0.322 4.662 4.340 -0.000 0.000 0.257 608 L C -2.981 173.844 176.870 -0.075 0.000 0.968 608 L CA -1.398 53.391 54.840 -0.086 0.000 0.953 608 L CB 1.546 43.517 42.059 -0.148 0.000 1.286 608 L HN 0.322 nan 8.230 nan 0.000 0.443 609 P HA 0.127 nan 4.420 nan 0.000 0.263 609 P C 0.963 178.262 177.300 -0.003 0.000 1.195 609 P CA -0.046 63.047 63.100 -0.012 0.000 0.762 609 P CB 0.998 32.700 31.700 0.004 0.000 0.799 610 V N 4.265 124.196 119.914 0.029 0.000 2.237 610 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 610 V C 2.276 178.395 176.094 0.042 0.000 1.046 610 V CA 2.574 64.898 62.300 0.041 0.000 1.007 610 V CB -1.568 30.288 31.823 0.056 0.000 0.638 610 V HN 0.631 nan 8.190 nan 0.000 0.445 611 A N -0.216 122.629 122.820 0.042 0.000 2.272 611 A HA -0.208 4.112 4.320 -0.000 0.000 0.213 611 A C 1.378 178.990 177.584 0.047 0.000 1.183 611 A CA 1.863 53.925 52.037 0.041 0.000 0.719 611 A CB -0.618 18.404 19.000 0.037 0.000 0.771 611 A HN 0.649 nan 8.150 nan 0.000 0.484 612 D N -0.787 119.643 120.400 0.050 0.000 2.402 612 D HA 0.184 4.824 4.640 -0.000 0.000 0.216 612 D C -0.247 176.117 176.300 0.107 0.000 1.128 612 D CA -0.195 53.847 54.000 0.071 0.000 0.833 612 D CB 0.436 41.277 40.800 0.068 0.000 0.971 612 D HN 0.216 nan 8.370 nan 0.000 0.503 613 I N 1.623 122.247 120.570 0.091 0.000 2.352 613 I HA 0.075 4.245 4.170 -0.000 0.000 0.290 613 I C 1.410 177.596 176.117 0.116 0.000 1.036 613 I CA -0.344 61.032 61.300 0.126 0.000 1.336 613 I CB 1.302 39.361 38.000 0.099 0.000 1.407 613 I HN -0.158 nan 8.210 nan 0.000 0.497 614 K N 5.106 125.587 120.400 0.134 0.000 1.973 614 K HA 0.107 4.427 4.320 -0.000 0.000 0.212 614 K C 0.574 177.221 176.600 0.078 0.000 1.047 614 K CA 0.996 57.336 56.287 0.090 0.000 0.937 614 K CB -0.037 32.508 32.500 0.074 0.000 0.721 614 K HN 0.743 nan 8.250 nan 0.000 0.440 615 A N -0.300 122.576 122.820 0.093 0.000 2.599 615 A HA 0.458 4.778 4.320 -0.000 0.000 0.294 615 A C -1.279 176.371 177.584 0.110 0.000 1.055 615 A CA -0.774 51.312 52.037 0.083 0.000 0.683 615 A CB 1.163 20.198 19.000 0.059 0.000 1.278 615 A HN -0.102 nan 8.150 nan 0.000 0.412 616 V N 1.486 121.466 119.914 0.109 0.000 2.509 616 V HA 0.584 4.704 4.120 -0.000 0.000 0.284 616 V C 0.421 176.593 176.094 0.130 0.000 1.047 616 V CA -0.170 62.220 62.300 0.150 0.000 0.952 616 V CB 1.241 33.148 31.823 0.140 0.000 0.988 616 V HN 1.344 nan 8.190 nan 0.000 0.469 617 V N 1.746 121.759 119.914 0.165 0.000 2.667 617 V HA 0.934 5.054 4.120 -0.000 0.000 0.308 617 V C -0.285 175.920 176.094 0.185 0.000 1.048 617 V CA -0.244 62.136 62.300 0.132 0.000 0.928 617 V CB 1.810 33.685 31.823 0.087 0.000 1.004 617 V HN 0.889 nan 8.190 nan 0.000 0.444 618 T N 1.804 116.450 114.554 0.153 0.000 2.883 618 T HA 0.757 5.107 4.350 -0.000 0.000 0.296 618 T C 0.463 175.245 174.700 0.136 0.000 1.117 618 T CA 1.040 63.269 62.100 0.215 0.000 1.006 618 T CB 1.085 70.101 68.868 0.248 0.000 1.191 618 T HN 2.672 nan 8.240 nan 0.000 0.508 619 G N 2.833 111.722 108.800 0.148 0.000 2.582 619 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.288 619 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.288 619 G C 0.746 175.648 174.900 0.004 0.000 1.247 619 G CA 0.856 45.997 45.100 0.068 0.000 0.972 619 G HN 0.978 nan 8.290 nan 0.000 0.557 620 K N 0.265 120.660 120.400 -0.008 0.000 2.442 620 K HA -0.047 4.273 4.320 -0.000 0.000 0.198 620 K C 1.742 178.310 176.600 -0.054 0.000 1.042 620 K CA 1.585 57.850 56.287 -0.037 0.000 0.958 620 K CB -0.196 32.292 32.500 -0.020 0.000 0.766 620 K HN 0.428 nan 8.250 nan 0.000 0.474 621 D N 0.378 120.760 120.400 -0.029 0.000 2.264 621 D HA -0.077 4.563 4.640 -0.000 0.000 0.208 621 D C 0.093 176.352 176.300 -0.069 0.000 0.966 621 D CA 0.499 54.483 54.000 -0.027 0.000 0.864 621 D CB -0.243 40.563 40.800 0.011 0.000 0.933 621 D HN 0.183 nan 8.370 nan 0.000 0.499 622 C N 3.724 122.945 119.300 -0.133 0.000 2.677 622 C HA 0.038 4.498 4.460 -0.000 0.000 0.398 622 C C -0.656 174.089 174.990 -0.408 0.000 1.378 622 C CA -1.201 57.625 59.018 -0.321 0.000 1.543 622 C CB -0.031 27.340 27.740 -0.615 0.000 2.356 622 C HN 0.295 nan 8.230 nan 0.000 0.609 623 P HA -0.132 nan 4.420 nan 0.000 0.234 623 P C 0.169 177.408 177.300 -0.101 0.000 1.162 623 P CA 1.342 64.365 63.100 -0.128 0.000 0.759 623 P CB -0.201 31.463 31.700 -0.059 0.000 0.813 635 K N 0.360 120.763 120.400 0.005 0.000 2.402 635 K HA 0.191 4.511 4.320 -0.000 0.000 0.204 635 K C 0.088 176.684 176.600 -0.007 0.000 1.056 635 K CA 0.134 56.421 56.287 0.000 0.000 1.069 635 K CB 0.655 33.153 32.500 -0.004 0.000 0.888 635 K HN 0.529 nan 8.250 nan 0.000 0.546 636 E N 0.949 121.148 120.200 -0.002 0.000 2.152 636 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 636 E C 2.030 178.627 176.600 -0.005 0.000 0.983 636 E CA 1.405 57.800 56.400 -0.007 0.000 0.818 636 E CB 0.058 29.761 29.700 0.005 0.000 0.758 636 E HN 0.144 nan 8.360 nan 0.000 0.467 637 V N -0.697 119.226 119.914 0.014 0.000 2.407 637 V HA -0.109 4.011 4.120 -0.000 0.000 0.245 637 V C 2.221 178.342 176.094 0.045 0.000 1.041 637 V CA 0.985 63.306 62.300 0.036 0.000 1.040 637 V CB -0.712 31.139 31.823 0.047 0.000 0.671 637 V HN 0.191 nan 8.190 nan 0.000 0.455 638 L N 0.315 121.558 121.223 0.033 0.000 2.263 638 L HA -0.197 4.143 4.340 -0.000 0.000 0.216 638 L C 2.643 179.513 176.870 -0.001 0.000 1.111 638 L CA 2.069 56.931 54.840 0.035 0.000 0.773 638 L CB -0.200 41.868 42.059 0.015 0.000 0.906 638 L HN 0.517 nan 8.230 nan 0.000 0.439 639 E N -1.004 119.156 120.200 -0.067 0.000 2.400 639 E HA -0.025 4.325 4.350 -0.000 0.000 0.195 639 E C 1.717 178.046 176.600 -0.452 0.000 1.012 639 E CA 0.319 56.588 56.400 -0.219 0.000 0.875 639 E CB 0.307 29.892 29.700 -0.191 0.000 0.859 639 E HN 0.509 nan 8.360 nan 0.000 0.498 640 L N 0.154 121.284 121.223 -0.155 0.000 2.664 640 L HA 0.320 4.660 4.340 -0.000 0.000 0.233 640 L C 0.691 177.782 176.870 0.367 0.000 1.113 640 L CA -0.427 54.426 54.840 0.022 0.000 0.896 640 L CB 0.539 42.652 42.059 0.091 0.000 1.163 640 L HN -0.064 nan 8.230 nan 0.000 0.497 641 A N 1.240 124.234 122.820 0.290 0.000 2.289 641 A HA 0.612 4.932 4.320 -0.000 0.000 0.298 641 A C -0.659 177.220 177.584 0.493 0.000 1.208 641 A CA -0.176 52.063 52.037 0.336 0.000 0.845 641 A CB -0.054 19.158 19.000 0.353 0.000 1.125 641 A HN 0.258 nan 8.150 nan 0.000 0.517 642 F N -0.121 119.979 119.950 0.250 0.000 2.643 642 F HA 0.862 5.389 4.527 -0.000 0.000 0.314 642 F C -0.341 175.642 175.800 0.305 0.000 1.096 642 F CA -0.813 57.295 58.000 0.180 0.000 0.953 642 F CB 1.507 40.479 39.000 -0.046 0.000 1.345 642 F HN 0.338 nan 8.300 nan 0.000 0.468 643 S N 1.487 117.409 115.700 0.370 0.000 2.533 643 S HA 0.599 5.069 4.470 -0.000 0.000 0.271 643 S C -1.096 173.736 174.600 0.386 0.000 1.143 643 S CA -0.707 57.732 58.200 0.398 0.000 0.891 643 S CB 1.762 65.139 63.200 0.295 0.000 1.105 643 S HN 0.645 nan 8.310 nan 0.000 0.468 644 I N 2.689 123.496 120.570 0.394 0.000 2.342 644 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 644 I C -1.106 175.180 176.117 0.281 0.000 1.010 644 I CA -0.611 60.879 61.300 0.318 0.000 1.308 644 I CB 0.706 38.881 38.000 0.292 0.000 1.400 644 I HN 0.294 nan 8.210 nan 0.000 0.488 645 L N 8.440 129.807 121.223 0.240 0.000 2.307 645 L HA 0.506 4.846 4.340 -0.000 0.000 0.284 645 L C -0.558 176.465 176.870 0.255 0.000 1.023 645 L CA -0.334 54.607 54.840 0.169 0.000 0.810 645 L CB 0.921 43.026 42.059 0.078 0.000 1.231 645 L HN 0.460 nan 8.230 nan 0.000 0.423 646 Y N 0.322 120.628 120.300 0.012 0.000 2.638 646 Y HA 0.656 5.206 4.550 -0.000 0.000 0.335 646 Y C -0.217 175.687 175.900 0.007 0.000 1.155 646 Y CA -1.491 56.617 58.100 0.014 0.000 1.046 646 Y CB 0.970 39.440 38.460 0.016 0.000 1.303 646 Y HN 0.642 nan 8.280 nan 0.000 0.460 647 D N 0.129 120.583 120.400 0.091 0.000 3.254 647 D HA -0.295 4.345 4.640 -0.000 0.000 0.216 647 D C 1.112 177.371 176.300 -0.068 0.000 1.556 647 D CA 1.810 55.815 54.000 0.008 0.000 1.105 647 D CB -0.974 39.830 40.800 0.006 0.000 0.682 647 D HN 0.809 nan 8.370 nan 0.000 0.810 648 S N 0.615 116.267 115.700 -0.079 0.000 2.455 648 S HA -0.172 4.298 4.470 -0.000 0.000 0.199 648 S C 1.025 175.557 174.600 -0.114 0.000 1.169 648 S CA 1.321 59.475 58.200 -0.076 0.000 1.503 648 S CB -0.172 62.991 63.200 -0.062 0.000 0.960 648 S HN 0.624 nan 8.310 nan 0.000 0.385 649 N N 1.128 119.748 118.700 -0.134 0.000 2.635 649 N HA 0.273 5.013 4.740 -0.000 0.000 0.307 649 N C -1.382 173.991 175.510 -0.228 0.000 1.433 649 N CA -0.334 52.629 53.050 -0.145 0.000 0.973 649 N CB -0.340 38.088 38.487 -0.099 0.000 1.304 649 N HN 0.409 nan 8.380 nan 0.000 0.507 650 C N 1.142 120.205 119.300 -0.394 0.000 2.350 650 C HA 0.554 5.014 4.460 -0.000 0.000 0.348 650 C C 0.111 174.644 174.990 -0.761 0.000 1.260 650 C CA -0.674 57.913 59.018 -0.718 0.000 1.966 650 C CB 0.552 27.513 27.740 -1.299 0.000 2.380 650 C HN 0.534 nan 8.230 nan 0.000 0.535 651 Q N 2.445 121.972 119.800 -0.455 0.000 2.391 651 Q HA 0.686 5.026 4.340 -0.000 0.000 0.279 651 Q C -2.043 173.960 176.000 0.005 0.000 1.028 651 Q CA -0.724 55.005 55.803 -0.123 0.000 0.836 651 Q CB 1.677 30.369 28.738 -0.076 0.000 1.414 651 Q HN 0.746 nan 8.270 nan 0.000 0.397 652 L N 2.879 124.111 121.223 0.014 0.000 2.319 652 L HA 0.527 4.867 4.340 -0.000 0.000 0.281 652 L C -1.389 175.182 176.870 -0.498 0.000 1.005 652 L CA -0.770 53.857 54.840 -0.355 0.000 0.828 652 L CB 1.351 43.070 42.059 -0.567 0.000 1.227 652 L HN 0.724 nan 8.230 nan 0.000 0.415 653 N N 7.011 125.396 118.700 -0.525 0.000 2.408 653 N HA 0.543 5.283 4.740 -0.000 0.000 0.280 653 N C -1.216 174.028 175.510 -0.443 0.000 1.002 653 N CA -0.090 52.721 53.050 -0.399 0.000 0.907 653 N CB 1.435 39.696 38.487 -0.376 0.000 1.161 653 N HN 0.419 nan 8.380 nan 0.000 0.488 654 F N -0.409 119.140 119.950 -0.669 0.000 2.613 654 F HA 0.601 5.128 4.527 -0.000 0.000 0.310 654 F C -0.689 174.652 175.800 -0.765 0.000 1.085 654 F CA -1.574 56.000 58.000 -0.710 0.000 0.945 654 F CB 1.593 39.801 39.000 -1.320 0.000 1.298 654 F HN 0.099 nan 8.300 nan 0.000 0.455 655 I N 2.682 123.159 120.570 -0.156 0.000 2.382 655 I HA 0.633 4.803 4.170 -0.000 0.000 0.286 655 I C -0.010 176.235 176.117 0.213 0.000 1.002 655 I CA -0.678 60.628 61.300 0.010 0.000 1.135 655 I CB 0.976 38.998 38.000 0.037 0.000 1.288 655 I HN 0.770 nan 8.210 nan 0.000 0.448 656 A N 8.670 131.715 122.820 0.376 0.000 2.498 656 A HA 0.372 4.692 4.320 -0.000 0.000 0.239 656 A C -1.732 176.022 177.584 0.285 0.000 1.068 656 A CA -0.609 51.712 52.037 0.474 0.000 0.766 656 A CB -0.477 18.833 19.000 0.517 0.000 1.003 656 A HN 0.712 nan 8.150 nan 0.000 0.497 657 P HA -0.079 nan 4.420 nan 0.000 0.215 657 P C -0.160 177.225 177.300 0.142 0.000 1.157 657 P CA 2.011 65.203 63.100 0.154 0.000 0.868 657 P CB 0.036 31.800 31.700 0.107 0.000 0.788 658 D N -4.571 115.926 120.400 0.162 0.000 2.652 658 D HA 0.196 4.836 4.640 -0.000 0.000 0.285 658 D C 0.491 176.903 176.300 0.186 0.000 1.173 658 D CA -0.880 53.208 54.000 0.147 0.000 0.981 658 D CB 0.327 41.205 40.800 0.130 0.000 1.440 658 D HN -0.426 nan 8.370 nan 0.000 0.485 659 K N -0.670 119.818 120.400 0.147 0.000 2.362 659 K HA -0.135 4.185 4.320 -0.000 0.000 0.200 659 K C 1.237 177.972 176.600 0.225 0.000 1.046 659 K CA 0.990 57.370 56.287 0.155 0.000 0.952 659 K CB -0.459 32.087 32.500 0.077 0.000 0.753 659 K HN 0.605 nan 8.250 nan 0.000 0.466 660 H N 0.981 120.117 119.070 0.110 0.000 2.284 660 H HA 0.010 4.566 4.556 -0.000 0.000 0.304 660 H C 1.667 177.058 175.328 0.105 0.000 1.069 660 H CA 1.773 57.872 56.048 0.086 0.000 1.327 660 H CB 0.328 30.125 29.762 0.058 0.000 1.387 660 H HN 0.071 nan 8.280 nan 0.000 0.498 661 E N -0.052 120.254 120.200 0.176 0.000 2.085 661 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 661 E C 2.135 178.828 176.600 0.155 0.000 0.994 661 E CA 1.152 57.651 56.400 0.165 0.000 0.801 661 E CB -0.800 29.020 29.700 0.200 0.000 0.743 661 E HN 0.608 nan 8.360 nan 0.000 0.453 662 Y N 0.989 121.313 120.300 0.040 0.000 2.151 662 Y HA -0.314 4.236 4.550 -0.000 0.000 0.284 662 Y C 2.450 178.248 175.900 -0.170 0.000 1.166 662 Y CA 1.780 59.836 58.100 -0.074 0.000 1.163 662 Y CB -0.438 38.026 38.460 0.006 0.000 0.974 662 Y HN 0.042 nan 8.280 nan 0.000 0.511 663 C N -0.184 119.077 119.300 -0.064 0.000 2.457 663 C HA -0.106 4.353 4.460 -0.000 0.000 0.278 663 C C 2.697 177.534 174.990 -0.255 0.000 1.309 663 C CA 0.369 59.283 59.018 -0.172 0.000 1.735 663 C CB -1.247 26.462 27.740 -0.053 0.000 1.992 663 C HN 0.590 nan 8.230 nan 0.000 0.493 664 I N -0.101 120.330 120.570 -0.232 0.000 2.142 664 I HA -0.185 3.985 4.170 -0.000 0.000 0.240 664 I C 2.226 178.150 176.117 -0.322 0.000 1.078 664 I CA 1.793 62.930 61.300 -0.271 0.000 1.343 664 I CB -1.278 36.575 38.000 -0.244 0.000 1.046 664 I HN 0.473 nan 8.210 nan 0.000 0.405 665 W N 1.102 122.156 121.300 -0.409 0.000 2.436 665 W HA -0.079 4.581 4.660 -0.000 0.000 0.284 665 W C 2.773 178.933 176.519 -0.598 0.000 1.225 665 W CA 1.145 58.207 57.345 -0.472 0.000 1.271 665 W CB -1.132 27.991 29.460 -0.561 0.000 1.114 665 W HN -0.000 nan 8.180 nan 0.000 0.559 666 T N 0.084 114.303 114.554 -0.559 0.000 2.708 666 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 666 T C 1.190 175.703 174.700 -0.312 0.000 1.037 666 T CA 1.898 63.666 62.100 -0.553 0.000 1.146 666 T CB -0.382 68.055 68.868 -0.718 0.000 0.865 666 T HN 0.071 nan 8.240 nan 0.000 0.435 667 D N 0.533 120.766 120.400 -0.278 0.000 2.149 667 D HA 0.011 4.651 4.640 -0.000 0.000 0.201 667 D C 2.330 178.510 176.300 -0.200 0.000 0.972 667 D CA 1.058 54.937 54.000 -0.202 0.000 0.835 667 D CB -0.670 40.020 40.800 -0.183 0.000 0.966 667 D HN 0.456 nan 8.370 nan 0.000 0.476 668 G N 1.630 110.274 108.800 -0.260 0.000 2.511 668 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 668 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 668 G C 1.828 176.609 174.900 -0.199 0.000 1.218 668 G CA 0.460 45.389 45.100 -0.285 0.000 0.788 668 G HN 0.213 nan 8.290 nan 0.000 0.560 669 L N 0.374 121.511 121.223 -0.143 0.000 2.013 669 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 669 L C 2.794 179.637 176.870 -0.045 0.000 1.073 669 L CA 1.425 56.241 54.840 -0.039 0.000 0.753 669 L CB -0.641 41.449 42.059 0.051 0.000 0.890 669 L HN 0.155 nan 8.230 nan 0.000 0.432 670 N N 0.181 118.837 118.700 -0.074 0.000 2.069 670 N HA -0.186 4.554 4.740 -0.000 0.000 0.191 670 N C 1.870 177.348 175.510 -0.053 0.000 1.031 670 N CA 1.656 54.673 53.050 -0.056 0.000 0.852 670 N CB -0.370 38.072 38.487 -0.074 0.000 1.018 670 N HN 0.347 nan 8.380 nan 0.000 0.423 671 A N 0.639 123.412 122.820 -0.078 0.000 1.908 671 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 671 A C 2.227 179.780 177.584 -0.053 0.000 1.181 671 A CA 1.061 53.056 52.037 -0.070 0.000 0.627 671 A CB -0.838 18.103 19.000 -0.099 0.000 0.818 671 A HN 0.259 nan 8.150 nan 0.000 0.445 672 L N -0.797 120.389 121.223 -0.061 0.000 2.079 672 L HA -0.142 4.197 4.340 -0.000 0.000 0.210 672 L C 1.902 178.770 176.870 -0.004 0.000 1.081 672 L CA 0.965 55.785 54.840 -0.033 0.000 0.752 672 L CB -0.376 41.663 42.059 -0.033 0.000 0.896 672 L HN 0.362 nan 8.230 nan 0.000 0.433 673 L N -0.423 120.799 121.223 -0.002 0.000 2.612 673 L HA 0.153 4.493 4.340 -0.000 0.000 0.230 673 L C 1.393 178.266 176.870 0.005 0.000 1.140 673 L CA 0.379 55.226 54.840 0.012 0.000 0.896 673 L CB -0.492 41.580 42.059 0.022 0.000 1.065 673 L HN 0.467 nan 8.230 nan 0.000 0.447 674 G N 0.591 109.388 108.800 -0.005 0.000 2.153 674 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.252 674 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.252 674 G C 0.267 175.162 174.900 -0.009 0.000 0.994 674 G CA 0.258 45.355 45.100 -0.006 0.000 0.698 674 G HN 0.424 nan 8.290 nan 0.000 0.521 675 K N 0.321 120.713 120.400 -0.014 0.000 2.095 675 K HA 0.496 4.816 4.320 -0.000 0.000 0.252 675 K C -0.034 176.550 176.600 -0.026 0.000 0.977 675 K CA -0.982 55.296 56.287 -0.015 0.000 0.900 675 K CB 0.823 33.316 32.500 -0.012 0.000 1.060 675 K HN 0.076 nan 8.250 nan 0.000 0.449 680 D N 0.261 120.679 120.400 0.029 0.000 2.194 680 D HA 0.044 4.684 4.640 -0.000 0.000 0.204 680 D C 1.812 178.122 176.300 0.017 0.000 0.964 680 D CA 0.851 54.867 54.000 0.026 0.000 0.846 680 D CB -0.200 40.623 40.800 0.039 0.000 0.962 680 D HN 0.387 nan 8.370 nan 0.000 0.490 681 L N 0.801 122.032 121.223 0.013 0.000 2.083 681 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 681 L C 2.124 178.983 176.870 -0.017 0.000 1.083 681 L CA 1.599 56.441 54.840 0.003 0.000 0.752 681 L CB -0.707 41.332 42.059 -0.032 0.000 0.899 681 L HN -0.082 nan 8.230 nan 0.000 0.433 682 T N -0.984 113.550 114.554 -0.033 0.000 2.821 682 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 682 T C 2.026 176.714 174.700 -0.020 0.000 1.046 682 T CA 1.369 63.447 62.100 -0.038 0.000 1.139 682 T CB -0.157 68.682 68.868 -0.049 0.000 0.871 682 T HN 0.295 nan 8.240 nan 0.000 0.454 683 R N 1.167 121.660 120.500 -0.011 0.000 2.091 683 R HA -0.053 4.287 4.340 -0.000 0.000 0.238 683 R C 2.476 178.776 176.300 -0.001 0.000 1.136 683 R CA 1.444 57.541 56.100 -0.004 0.000 0.959 683 R CB -0.209 30.092 30.300 0.002 0.000 0.856 683 R HN 0.362 nan 8.270 nan 0.000 0.437 684 N N -0.061 118.641 118.700 0.004 0.000 2.171 684 N HA -0.142 4.598 4.740 -0.000 0.000 0.184 684 N C 0.786 176.299 175.510 0.006 0.000 1.021 684 N CA 1.435 54.490 53.050 0.009 0.000 0.854 684 N CB 0.018 38.517 38.487 0.020 0.000 0.994 684 N HN 0.191 nan 8.380 nan 0.000 0.426 685 D N 1.227 121.627 120.400 0.001 0.000 2.097 685 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 685 D C 2.002 178.298 176.300 -0.007 0.000 0.989 685 D CA 0.453 54.451 54.000 -0.003 0.000 0.827 685 D CB -0.520 40.272 40.800 -0.014 0.000 0.966 685 D HN 0.205 nan 8.370 nan 0.000 0.456 686 L N 1.218 122.435 121.223 -0.011 0.000 2.013 686 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 686 L C 1.742 178.608 176.870 -0.007 0.000 1.073 686 L CA 1.969 56.802 54.840 -0.011 0.000 0.753 686 L CB -0.734 41.318 42.059 -0.012 0.000 0.890 686 L HN -0.099 nan 8.230 nan 0.000 0.432 687 D N -1.644 118.754 120.400 -0.004 0.000 2.117 687 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 687 D C 1.934 178.234 176.300 -0.001 0.000 0.987 687 D CA 1.791 55.790 54.000 -0.002 0.000 0.829 687 D CB -0.100 40.700 40.800 0.001 0.000 0.961 687 D HN 0.429 nan 8.370 nan 0.000 0.460 688 T N 0.247 114.801 114.554 0.000 0.000 2.643 688 T HA -0.082 4.268 4.350 -0.000 0.000 0.264 688 T C 2.119 176.818 174.700 -0.002 0.000 1.045 688 T CA 1.138 63.239 62.100 0.001 0.000 1.155 688 T CB -0.356 68.514 68.868 0.003 0.000 0.863 688 T HN 0.133 nan 8.240 nan 0.000 0.420 689 L N 0.315 121.536 121.223 -0.004 0.000 2.027 689 L HA -0.035 4.304 4.340 -0.000 0.000 0.206 689 L C 2.484 179.350 176.870 -0.006 0.000 1.074 689 L CA 0.748 55.584 54.840 -0.005 0.000 0.745 689 L CB -0.578 41.476 42.059 -0.008 0.000 0.898 689 L HN 0.202 nan 8.230 nan 0.000 0.433 690 L N -0.502 120.717 121.223 -0.006 0.000 2.046 690 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 690 L C 1.730 178.597 176.870 -0.004 0.000 1.077 690 L CA 1.189 56.026 54.840 -0.006 0.000 0.747 690 L CB -0.452 41.603 42.059 -0.006 0.000 0.896 690 L HN 0.086 nan 8.230 nan 0.000 0.432 694 I N 1.678 122.245 120.570 -0.005 0.000 2.179 694 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 694 I C 1.990 178.105 176.117 -0.004 0.000 1.088 694 I CA 1.453 62.751 61.300 -0.004 0.000 1.357 694 I CB -0.266 37.732 38.000 -0.004 0.000 1.051 694 I HN 0.083 nan 8.210 nan 0.000 0.409 695 K N 0.728 121.126 120.400 -0.004 0.000 2.063 695 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 695 K C 2.115 178.712 176.600 -0.004 0.000 1.048 695 K CA 1.357 57.641 56.287 -0.004 0.000 0.928 695 K CB -0.296 32.202 32.500 -0.003 0.000 0.713 695 K HN 0.296 nan 8.250 nan 0.000 0.442 696 L N 0.851 122.071 121.223 -0.005 0.000 1.989 696 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 696 L C 2.462 179.329 176.870 -0.006 0.000 1.071 696 L CA 1.191 56.028 54.840 -0.005 0.000 0.749 696 L CB -0.463 41.592 42.059 -0.006 0.000 0.890 696 L HN 0.158 nan 8.230 nan 0.000 0.431 697 R N 0.275 120.772 120.500 -0.006 0.000 2.200 697 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 697 R C 1.903 178.199 176.300 -0.006 0.000 1.127 697 R CA 1.063 57.159 56.100 -0.006 0.000 0.989 697 R CB -0.495 29.802 30.300 -0.006 0.000 0.869 697 R HN 0.448 nan 8.270 nan 0.000 0.459 698 L N 0.376 121.596 121.223 -0.005 0.000 2.607 698 L HA 0.090 4.430 4.340 -0.000 0.000 0.228 698 L C 2.040 178.907 176.870 -0.005 0.000 1.123 698 L CA -0.102 54.735 54.840 -0.005 0.000 0.890 698 L CB -0.210 41.847 42.059 -0.004 0.000 1.103 698 L HN 0.042 nan 8.230 nan 0.000 0.468 699 L N -0.048 121.172 121.223 -0.005 0.000 2.051 699 L HA -0.275 4.065 4.340 -0.000 0.000 0.214 699 L C 1.601 178.468 176.870 -0.006 0.000 1.076 699 L CA 1.364 56.201 54.840 -0.005 0.000 0.758 699 L CB -0.441 41.615 42.059 -0.006 0.000 0.890 699 L HN 0.331 nan 8.230 nan 0.000 0.433 700 D N -0.203 120.193 120.400 -0.006 0.000 2.352 700 D HA 0.022 4.661 4.640 -0.000 0.000 0.232 700 D C 1.749 178.045 176.300 -0.006 0.000 1.055 700 D CA 0.589 54.585 54.000 -0.007 0.000 0.891 700 D CB 0.332 41.127 40.800 -0.008 0.000 0.897 700 D HN 0.379 nan 8.370 nan 0.000 0.529 701 L N 0.473 121.693 121.223 -0.005 0.000 2.640 701 L HA 0.072 4.412 4.340 -0.000 0.000 0.230 701 L C 0.682 177.549 176.870 -0.004 0.000 1.123 701 L CA -0.048 54.790 54.840 -0.005 0.000 0.900 701 L CB 0.409 42.465 42.059 -0.004 0.000 1.146 701 L HN -0.245 nan 8.230 nan 0.000 0.484 702 E N 1.823 122.021 120.200 -0.004 0.000 2.465 702 E HA -0.091 4.259 4.350 -0.000 0.000 0.260 702 E C 0.258 176.856 176.600 -0.003 0.000 0.980 702 E CA 0.327 56.725 56.400 -0.003 0.000 0.927 702 E CB 0.274 29.972 29.700 -0.004 0.000 0.934 702 E HN 0.228 nan 8.360 nan 0.000 0.459 703 N N 1.381 120.080 118.700 -0.003 0.000 2.800 703 N HA -0.233 4.507 4.740 -0.000 0.000 0.250 703 N C -0.417 175.092 175.510 -0.002 0.000 1.078 703 N CA 0.828 53.876 53.050 -0.002 0.000 0.804 703 N CB -1.331 37.154 38.487 -0.003 0.000 1.135 703 N HN 0.451 nan 8.380 nan 0.000 0.565 704 I N 1.477 122.046 120.570 -0.003 0.000 2.411 704 I HA 0.117 4.287 4.170 -0.000 0.000 0.284 704 I C 0.091 176.207 176.117 -0.002 0.000 1.012 704 I CA -0.642 60.657 61.300 -0.002 0.000 1.119 704 I CB 1.422 39.420 38.000 -0.003 0.000 1.261 704 I HN -0.214 nan 8.210 nan 0.000 0.448 705 Q N 6.221 126.020 119.800 -0.002 0.000 2.313 705 Q HA 0.380 4.720 4.340 -0.000 0.000 0.266 705 Q C -0.264 175.735 176.000 -0.001 0.000 0.989 705 Q CA 0.101 55.903 55.803 -0.001 0.000 0.890 705 Q CB 1.557 30.294 28.738 -0.001 0.000 1.200 705 Q HN 0.557 nan 8.270 nan 0.000 0.396 706 I N 4.642 125.211 120.570 -0.001 0.000 2.395 706 I HA 0.184 4.354 4.170 -0.000 0.000 0.289 706 I C -1.736 174.381 176.117 -0.000 0.000 1.023 706 I CA -1.908 59.392 61.300 -0.001 0.000 1.350 706 I CB 0.778 38.777 38.000 -0.001 0.000 1.409 706 I HN 0.307 nan 8.210 nan 0.000 0.507 707 P HA 0.060 nan 4.420 nan 0.000 0.269 707 P C 0.026 177.326 177.300 0.001 0.000 1.215 707 P CA -0.225 62.875 63.100 0.001 0.000 0.780 707 P CB 0.683 32.383 31.700 0.001 0.000 0.898 708 D N -0.083 120.318 120.400 0.001 0.000 2.194 708 D HA 0.017 4.657 4.640 -0.000 0.000 0.204 708 D C 0.643 176.944 176.300 0.001 0.000 0.964 708 D CA 1.017 55.018 54.000 0.001 0.000 0.846 708 D CB 0.220 41.021 40.800 0.001 0.000 0.962 708 D HN 0.409 nan 8.370 nan 0.000 0.490 709 A N 0.956 123.777 122.820 0.002 0.000 2.354 709 A HA 0.574 4.894 4.320 -0.000 0.000 0.321 709 A C -2.511 175.074 177.584 0.003 0.000 1.125 709 A CA -1.336 50.702 52.037 0.002 0.000 0.799 709 A CB 0.903 19.905 19.000 0.003 0.000 1.293 709 A HN -0.188 nan 8.150 nan 0.000 0.452 710 P HA 0.317 nan 4.420 nan 0.000 0.267 710 P C -2.291 175.011 177.300 0.004 0.000 1.205 710 P CA -0.283 62.819 63.100 0.004 0.000 0.765 710 P CB -0.267 31.436 31.700 0.005 0.000 0.828 711 P HA 0.123 nan 4.420 nan 0.000 0.271 711 P C -2.220 175.084 177.300 0.006 0.000 1.233 711 P CA -0.915 62.188 63.100 0.005 0.000 0.789 711 P CB -0.821 30.882 31.700 0.004 0.000 0.951 712 P HA 0.180 nan 4.420 nan 0.000 0.276 712 P C -0.630 176.676 177.300 0.010 0.000 1.243 712 P CA 0.297 63.402 63.100 0.008 0.000 0.768 712 P CB 0.472 32.177 31.700 0.007 0.000 0.856 713 I N 6.164 126.742 120.570 0.012 0.000 2.291 713 I HA 0.165 4.334 4.170 -0.000 0.000 0.292 713 I C -0.874 175.253 176.117 0.018 0.000 1.064 713 I CA -1.774 59.536 61.300 0.016 0.000 1.269 713 I CB 0.581 38.592 38.000 0.018 0.000 1.418 713 I HN 0.301 nan 8.210 nan 0.000 0.485 714 P HA 0.110 nan 4.420 nan 0.000 0.273 714 P C -0.572 176.743 177.300 0.026 0.000 1.250 714 P CA -0.656 62.455 63.100 0.019 0.000 0.793 714 P CB 0.912 32.622 31.700 0.016 0.000 1.011 715 K N 1.085 121.499 120.400 0.024 0.000 2.382 715 K HA 0.028 4.348 4.320 -0.000 0.000 0.275 715 K C 0.933 177.556 176.600 0.039 0.000 1.009 715 K CA -0.397 55.909 56.287 0.031 0.000 0.970 715 K CB 0.485 32.999 32.500 0.024 0.000 0.934 715 K HN 0.512 nan 8.250 nan 0.000 0.479 716 E N 4.270 124.508 120.200 0.064 0.000 2.438 716 E HA 0.063 4.413 4.350 -0.000 0.000 0.261 716 E C -2.211 174.419 176.600 0.049 0.000 1.103 716 E CA -1.300 55.157 56.400 0.095 0.000 0.959 716 E CB -0.368 29.438 29.700 0.177 0.000 0.958 716 E HN 0.369 nan 8.360 nan 0.000 0.447 717 P HA -0.032 nan 4.420 nan 0.000 0.270 717 P C 0.473 177.675 177.300 -0.163 0.000 1.223 717 P CA 0.056 63.059 63.100 -0.162 0.000 0.785 717 P CB 0.568 32.054 31.700 -0.357 0.000 0.923 718 S N 0.153 115.769 115.700 -0.139 0.000 2.527 718 S HA -0.014 4.456 4.470 -0.000 0.000 0.222 718 S C 0.524 175.063 174.600 -0.101 0.000 0.985 718 S CA 0.404 58.561 58.200 -0.070 0.000 0.921 718 S CB -0.942 62.229 63.200 -0.048 0.000 0.772 718 S HN 0.735 nan 8.310 nan 0.000 0.529 719 N N -1.457 117.066 118.700 -0.296 0.000 2.708 719 N HA 0.412 5.152 4.740 -0.000 0.000 0.257 719 N C -1.373 173.711 175.510 -0.711 0.000 1.373 719 N CA -1.015 51.867 53.050 -0.280 0.000 0.843 719 N CB 0.314 38.710 38.487 -0.151 0.000 1.503 719 N HN 0.018 nan 8.380 nan 0.000 0.504 720 Y N -1.250 118.884 120.300 -0.277 0.000 2.715 720 Y HA 0.353 4.903 4.550 -0.000 0.000 0.255 720 Y C -0.699 174.619 175.900 -0.969 0.000 1.139 720 Y CA -0.723 56.979 58.100 -0.663 0.000 1.151 720 Y CB 0.619 38.787 38.460 -0.486 0.000 1.201 720 Y HN 0.499 nan 8.280 nan 0.000 0.556 721 D N 1.775 121.900 120.400 -0.459 0.000 2.558 721 D HA 0.106 4.746 4.640 -0.000 0.000 0.221 721 D C -0.200 175.978 176.300 -0.203 0.000 1.143 721 D CA 0.130 53.948 54.000 -0.304 0.000 1.010 721 D CB 0.005 40.718 40.800 -0.146 0.000 1.068 721 D HN 0.071 nan 8.370 nan 0.000 0.511 722 F N 0.012 119.978 119.950 0.027 0.000 2.539 722 F HA -0.082 4.445 4.527 -0.000 0.000 0.340 722 F C 1.958 177.740 175.800 -0.030 0.000 1.185 722 F CA -0.682 57.327 58.000 0.015 0.000 1.333 722 F CB 0.143 39.182 39.000 0.066 0.000 1.152 722 F HN -0.035 nan 8.300 nan 0.000 0.602 723 V N 0.070 120.064 119.914 0.135 0.000 2.323 723 V HA -0.200 3.920 4.120 -0.000 0.000 0.244 723 V C 0.142 176.115 176.094 -0.202 0.000 1.041 723 V CA 1.204 63.419 62.300 -0.141 0.000 1.025 723 V CB -0.651 30.947 31.823 -0.376 0.000 0.656 723 V HN 0.494 nan 8.190 nan 0.000 0.451 724 Y N 0.413 120.777 120.300 0.106 0.000 2.320 724 Y HA 0.389 4.939 4.550 -0.000 0.000 0.324 724 Y C 0.470 176.426 175.900 0.094 0.000 1.190 724 Y CA -1.318 56.823 58.100 0.069 0.000 1.215 724 Y CB 0.159 38.632 38.460 0.021 0.000 1.221 724 Y HN 0.134 nan 8.280 nan 0.000 0.486 725 D N 0.297 120.836 120.400 0.232 0.000 2.371 725 D HA 0.121 4.761 4.640 -0.000 0.000 0.242 725 D C -0.184 176.201 176.300 0.143 0.000 1.218 725 D CA -0.287 53.811 54.000 0.163 0.000 0.945 725 D CB 0.632 41.500 40.800 0.114 0.000 1.137 725 D HN 0.487 nan 8.370 nan 0.000 0.464 726 C N 1.483 120.848 119.300 0.109 0.000 2.700 726 C HA 0.119 4.579 4.460 -0.000 0.000 0.397 726 C C 1.089 176.103 174.990 0.040 0.000 1.301 726 C CA -0.644 58.415 59.018 0.069 0.000 2.219 726 C CB -0.337 27.443 27.740 0.066 0.000 2.699 726 C HN 0.473 nan 8.230 nan 0.000 0.669 727 N N 0.000 118.707 118.700 0.012 0.000 1.763 727 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 727 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 727 N CB 0.000 38.472 38.487 -0.024 0.000 1.341 727 N HN 0.000 nan 8.380 nan 0.000 0.667