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 3c0y_1_B DATA FIRST_RESID 517 DATA SEQUENCE PFTTGLIYDS VMLKHQCSCG DNSRHPEHAG RIQSIWSRLQ ERGLRSQCEC DATA SEQUENCE LRGRKASLEE LQSVHSERHV LLYGTNPLSX XXXXXXXXXX XXXXXXXVML DATA SEQUENCE PCGGVGVDTD TIWNELHSSN AARWAAGSVT DLAFKVASRE LKNGFAVVRP DATA SEQUENCE PGHHADHSTA MGFCFFNSVA IACRQLQQQS KASKILIVDW DVHHGNGTQQ DATA SEQUENCE TFYQDPSVLY ISLHRHDDGN FFPGSGAVDE VGAGSGEGFN VNVAWAGGLD DATA SEQUENCE PPMGDPEYLA AFRIVVMPIA REFSPDLVLV SAGFDAAEGH PAPLGGYHVS DATA SEQUENCE AKCFGYMTQQ LMNLAGGAVV LALEGGHDLT AICDASEACV AALLGNRVDP DATA SEQUENCE LSEEGWKQKP NLNAIRSLEA VIRVHSKYWG CMQRL 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 517 P HA 0.000 nan 4.420 nan 0.000 0.216 517 P C 0.000 177.409 177.300 0.181 0.000 1.155 517 P CA 0.000 63.180 63.100 0.133 0.000 0.800 517 P CB 0.000 31.759 31.700 0.098 0.000 0.726 518 F N 2.405 122.382 119.950 0.045 0.000 2.651 518 F HA 0.248 4.779 4.527 0.007 0.000 0.369 518 F C 0.189 176.021 175.800 0.053 0.000 1.187 518 F CA 0.706 58.734 58.000 0.048 0.000 1.335 518 F CB -0.090 38.935 39.000 0.041 0.000 1.707 518 F HN 0.291 nan 8.300 nan 0.000 0.637 519 T N -1.685 112.798 114.554 -0.119 0.000 2.718 519 T HA 0.300 4.654 4.350 0.007 0.000 0.267 519 T C 0.171 174.785 174.700 -0.144 0.000 0.957 519 T CA -0.687 61.329 62.100 -0.141 0.000 1.025 519 T CB 1.088 69.942 68.868 -0.025 0.000 1.355 519 T HN 0.131 nan 8.240 nan 0.000 0.572 520 T N -0.340 114.177 114.554 -0.061 0.000 2.907 520 T HA 0.530 4.884 4.350 0.007 0.000 0.298 520 T C 0.465 175.197 174.700 0.053 0.000 1.017 520 T CA -0.395 61.704 62.100 -0.001 0.000 1.118 520 T CB -0.020 68.872 68.868 0.040 0.000 0.948 520 T HN 0.886 nan 8.240 nan 0.000 0.531 521 G N 3.185 112.037 108.800 0.086 0.000 2.410 521 G HA2 0.649 4.613 3.960 0.007 0.000 0.330 521 G HA3 0.649 4.613 3.960 0.007 0.000 0.330 521 G C -1.075 173.942 174.900 0.194 0.000 1.142 521 G CA -0.899 44.277 45.100 0.127 0.000 0.902 521 G HN 0.848 nan 8.290 nan 0.000 0.491 522 L N 1.418 122.784 121.223 0.240 0.000 2.370 522 L HA 0.531 4.875 4.340 0.007 0.000 0.266 522 L C -0.693 176.353 176.870 0.294 0.000 1.002 522 L CA -1.034 54.007 54.840 0.335 0.000 0.818 522 L CB 2.365 44.700 42.059 0.461 0.000 1.325 522 L HN 0.198 nan 8.230 nan 0.000 0.418 523 I N 2.228 122.960 120.570 0.270 0.000 2.433 523 I HA 0.457 4.631 4.170 0.007 0.000 0.292 523 I C -1.302 174.877 176.117 0.104 0.000 1.001 523 I CA -0.469 60.934 61.300 0.171 0.000 1.119 523 I CB 1.894 39.980 38.000 0.143 0.000 1.289 523 I HN 0.550 nan 8.210 nan 0.000 0.438 524 Y N 5.904 126.059 120.300 -0.242 0.000 2.565 524 Y HA 0.452 5.005 4.550 0.006 0.000 0.330 524 Y C -1.786 173.899 175.900 -0.358 0.000 1.150 524 Y CA -0.743 57.051 58.100 -0.510 0.000 1.055 524 Y CB 1.658 39.218 38.460 -1.499 0.000 1.337 524 Y HN 0.570 nan 8.280 nan 0.000 0.457 525 D N 2.146 121.974 120.400 -0.953 0.000 2.886 525 D HA 0.154 4.798 4.640 0.007 0.000 0.216 525 D C 0.146 175.860 176.300 -0.978 0.000 1.256 525 D CA 0.342 53.888 54.000 -0.756 0.000 0.844 525 D CB 2.282 42.798 40.800 -0.473 0.000 1.669 525 D HN 0.649 nan 8.370 nan 0.000 0.513 526 S N 1.320 116.615 115.700 -0.674 0.000 2.420 526 S HA -0.171 4.303 4.470 0.007 0.000 0.237 526 S C 2.091 176.410 174.600 -0.469 0.000 1.023 526 S CA 1.303 59.222 58.200 -0.468 0.000 0.991 526 S CB -0.509 62.549 63.200 -0.237 0.000 0.792 526 S HN 0.405 nan 8.310 nan 0.000 0.488 527 V N 2.042 121.589 119.914 -0.611 0.000 2.439 527 V HA -0.229 3.895 4.120 0.007 0.000 0.253 527 V C 2.456 178.287 176.094 -0.438 0.000 1.074 527 V CA 2.271 64.216 62.300 -0.591 0.000 1.076 527 V CB -0.941 30.327 31.823 -0.925 0.000 0.664 527 V HN 0.542 nan 8.190 nan 0.000 0.461 528 M N -0.974 118.355 119.600 -0.451 0.000 2.562 528 M HA 0.015 4.499 4.480 0.007 0.000 0.257 528 M C 1.837 178.036 176.300 -0.168 0.000 1.099 528 M CA 1.187 56.339 55.300 -0.248 0.000 1.099 528 M CB -0.214 32.261 32.600 -0.208 0.000 1.427 528 M HN 0.305 nan 8.290 nan 0.000 0.489 529 L N 0.076 121.167 121.223 -0.219 0.000 2.291 529 L HA -0.153 4.191 4.340 0.007 0.000 0.214 529 L C 2.126 178.918 176.870 -0.129 0.000 1.120 529 L CA 0.726 55.488 54.840 -0.130 0.000 0.799 529 L CB -0.550 41.439 42.059 -0.117 0.000 0.925 529 L HN 0.253 nan 8.230 nan 0.000 0.446 530 K N -0.986 119.297 120.400 -0.195 0.000 2.365 530 K HA -0.065 4.259 4.320 0.007 0.000 0.197 530 K C 0.459 176.981 176.600 -0.129 0.000 1.042 530 K CA 0.107 56.228 56.287 -0.275 0.000 0.987 530 K CB -0.447 31.692 32.500 -0.602 0.000 0.779 530 K HN 0.210 nan 8.250 nan 0.000 0.484 531 H N 3.173 122.151 119.070 -0.154 0.000 3.440 531 H HA 0.008 4.568 4.556 0.007 0.000 0.232 531 H C -0.836 174.444 175.328 -0.080 0.000 1.130 531 H CA 0.665 56.634 56.048 -0.131 0.000 1.459 531 H CB -0.470 29.220 29.762 -0.120 0.000 1.607 531 H HN 0.088 nan 8.280 nan 0.000 0.515 532 Q N 3.344 122.957 119.800 -0.312 0.000 2.353 532 Q HA 0.232 4.576 4.340 0.007 0.000 0.275 532 Q C -0.808 175.057 176.000 -0.226 0.000 1.029 532 Q CA -0.966 54.670 55.803 -0.279 0.000 0.848 532 Q CB 1.754 30.414 28.738 -0.131 0.000 1.390 532 Q HN 0.583 nan 8.270 nan 0.000 0.401 533 C N 1.626 120.777 119.300 -0.248 0.000 2.634 533 C HA 0.045 4.509 4.460 0.007 0.000 0.417 533 C C 1.941 176.893 174.990 -0.064 0.000 1.334 533 C CA 0.865 59.773 59.018 -0.184 0.000 1.829 533 C CB -0.072 27.475 27.740 -0.321 0.000 2.665 533 C HN 1.010 nan 8.230 nan 0.000 0.614 534 S N 2.625 118.305 115.700 -0.032 0.000 2.603 534 S HA -0.099 4.375 4.470 0.007 0.000 0.220 534 S C 1.565 176.176 174.600 0.019 0.000 0.967 534 S CA 0.778 58.975 58.200 -0.005 0.000 0.920 534 S CB -0.814 62.384 63.200 -0.004 0.000 0.773 534 S HN 1.081 nan 8.310 nan 0.000 0.529 535 C N 0.305 119.632 119.300 0.045 0.000 2.472 535 C HA 0.544 5.008 4.460 0.007 0.000 0.278 535 C C 2.343 177.368 174.990 0.058 0.000 1.447 535 C CA -0.079 58.980 59.018 0.069 0.000 1.773 535 C CB -1.604 26.212 27.740 0.127 0.000 1.793 535 C HN 0.881 nan 8.230 nan 0.000 0.544 536 G N 0.527 109.357 108.800 0.050 0.000 2.347 536 G HA2 -0.268 3.696 3.960 0.007 0.000 0.247 536 G HA3 -0.268 3.696 3.960 0.007 0.000 0.247 536 G C -0.081 174.842 174.900 0.040 0.000 1.037 536 G CA 0.692 45.811 45.100 0.031 0.000 0.622 536 G HN 0.654 nan 8.290 nan 0.000 0.521 537 D N 1.041 121.481 120.400 0.066 0.000 2.365 537 D HA 0.391 5.035 4.640 0.007 0.000 0.237 537 D C 1.053 177.365 176.300 0.020 0.000 1.190 537 D CA -0.485 53.527 54.000 0.020 0.000 0.867 537 D CB 0.184 40.975 40.800 -0.015 0.000 1.050 537 D HN 0.111 nan 8.370 nan 0.000 0.491 538 N N 1.271 119.953 118.700 -0.029 0.000 2.398 538 N HA -0.002 4.742 4.740 0.007 0.000 0.188 538 N C 0.564 176.014 175.510 -0.100 0.000 1.122 538 N CA 0.164 53.179 53.050 -0.058 0.000 0.866 538 N CB 0.505 38.882 38.487 -0.184 0.000 0.970 538 N HN 0.172 nan 8.380 nan 0.000 0.462 539 S N -0.553 115.089 115.700 -0.098 0.000 2.540 539 S HA 0.158 4.632 4.470 0.007 0.000 0.218 539 S C 1.588 176.120 174.600 -0.113 0.000 0.977 539 S CA -0.315 57.837 58.200 -0.080 0.000 0.918 539 S CB 0.983 64.148 63.200 -0.057 0.000 0.806 539 S HN 0.303 nan 8.310 nan 0.000 0.496 540 R N 1.149 121.514 120.500 -0.225 0.000 2.282 540 R HA 0.117 4.461 4.340 0.007 0.000 0.195 540 R C -0.359 175.652 176.300 -0.482 0.000 0.909 540 R CA 0.472 56.339 56.100 -0.388 0.000 1.039 540 R CB 0.279 30.244 30.300 -0.559 0.000 1.015 540 R HN 0.245 nan 8.270 nan 0.000 0.513 541 H N 0.380 119.457 119.070 0.013 0.000 2.675 541 H HA 0.235 4.796 4.556 0.007 0.000 0.258 541 H C -2.072 173.242 175.328 -0.023 0.000 1.271 541 H CA -2.597 53.463 56.048 0.021 0.000 1.462 541 H CB 1.668 31.443 29.762 0.020 0.000 1.467 541 H HN 0.078 nan 8.280 nan 0.000 0.501 542 P HA -0.178 nan 4.420 nan 0.000 0.216 542 P C 0.861 178.047 177.300 -0.191 0.000 1.154 542 P CA 1.158 64.155 63.100 -0.172 0.000 0.865 542 P CB 0.642 32.062 31.700 -0.468 0.000 0.789 543 E N 0.905 120.800 120.200 -0.508 0.000 1.802 543 E HA 0.030 4.384 4.350 0.007 0.000 0.265 543 E C -0.266 176.248 176.600 -0.143 0.000 1.168 543 E CA -0.193 55.929 56.400 -0.464 0.000 1.033 543 E CB -0.766 28.426 29.700 -0.846 0.000 1.095 543 E HN 0.439 nan 8.360 nan 0.000 0.436 544 H N -0.649 118.380 119.070 -0.068 0.000 2.737 544 H HA 0.677 5.237 4.556 0.007 0.000 0.358 544 H C 0.730 176.067 175.328 0.014 0.000 1.187 544 H CA -0.322 55.710 56.048 -0.026 0.000 1.221 544 H CB 1.174 30.936 29.762 0.000 0.000 1.799 544 H HN 0.031 nan 8.280 nan 0.000 0.568 545 A N 0.800 123.711 122.820 0.153 0.000 2.015 545 A HA 0.009 4.333 4.320 0.007 0.000 0.219 545 A C 2.263 179.925 177.584 0.129 0.000 1.163 545 A CA 1.291 53.384 52.037 0.092 0.000 0.646 545 A CB -1.461 17.581 19.000 0.070 0.000 0.806 545 A HN 0.931 nan 8.150 nan 0.000 0.448 546 G N -0.377 108.621 108.800 0.331 0.000 2.498 546 G HA2 -0.183 3.781 3.960 0.007 0.000 0.219 546 G HA3 -0.183 3.781 3.960 0.007 0.000 0.219 546 G C 1.652 176.587 174.900 0.058 0.000 1.119 546 G CA 0.726 46.000 45.100 0.290 0.000 0.766 546 G HN 0.612 nan 8.290 nan 0.000 0.552 547 R N 0.180 120.537 120.500 -0.238 0.000 2.073 547 R HA -0.058 4.286 4.340 0.007 0.000 0.234 547 R C 2.577 178.923 176.300 0.076 0.000 1.134 547 R CA 1.760 57.797 56.100 -0.105 0.000 0.952 547 R CB -0.470 29.736 30.300 -0.157 0.000 0.850 547 R HN 0.657 nan 8.270 nan 0.000 0.433 548 I N -2.436 118.209 120.570 0.126 0.000 2.703 548 I HA -0.013 4.161 4.170 0.007 0.000 0.259 548 I C 2.379 178.688 176.117 0.321 0.000 1.151 548 I CA 0.724 62.175 61.300 0.253 0.000 1.470 548 I CB -0.291 37.872 38.000 0.272 0.000 1.112 548 I HN 0.016 nan 8.210 nan 0.000 0.437 549 Q N 1.951 121.916 119.800 0.275 0.000 2.030 549 Q HA -0.222 4.122 4.340 0.007 0.000 0.204 549 Q C 2.495 178.599 176.000 0.172 0.000 0.986 549 Q CA 2.991 58.947 55.803 0.256 0.000 0.843 549 Q CB -0.077 28.786 28.738 0.208 0.000 0.904 549 Q HN 0.749 nan 8.270 nan 0.000 0.420 550 S N -0.364 115.419 115.700 0.138 0.000 2.399 550 S HA -0.160 4.314 4.470 0.007 0.000 0.231 550 S C 1.842 176.484 174.600 0.070 0.000 1.022 550 S CA 1.170 59.423 58.200 0.090 0.000 0.983 550 S CB -0.466 62.784 63.200 0.084 0.000 0.803 550 S HN 0.423 nan 8.310 nan 0.000 0.480 551 I N 0.121 120.758 120.570 0.112 0.000 2.202 551 I HA -0.077 4.097 4.170 0.007 0.000 0.242 551 I C 2.485 178.649 176.117 0.078 0.000 1.091 551 I CA 1.318 62.673 61.300 0.092 0.000 1.368 551 I CB -0.364 37.737 38.000 0.168 0.000 1.058 551 I HN 0.470 nan 8.210 nan 0.000 0.410 552 W N 1.675 122.870 121.300 -0.175 0.000 2.374 552 W HA -0.248 4.416 4.660 0.005 0.000 0.288 552 W C 2.619 178.986 176.519 -0.253 0.000 1.218 552 W CA 1.668 58.805 57.345 -0.347 0.000 1.245 552 W CB 0.108 29.045 29.460 -0.872 0.000 1.126 552 W HN 0.310 nan 8.180 nan 0.000 0.545 553 S N 0.204 115.814 115.700 -0.150 0.000 2.421 553 S HA -0.151 4.323 4.470 0.007 0.000 0.224 553 S C 1.756 176.238 174.600 -0.197 0.000 1.035 553 S CA 0.818 58.893 58.200 -0.209 0.000 0.953 553 S CB -0.485 62.669 63.200 -0.075 0.000 0.810 553 S HN 0.193 nan 8.310 nan 0.000 0.497 554 R N 1.600 122.019 120.500 -0.135 0.000 2.159 554 R HA 0.161 4.505 4.340 0.007 0.000 0.237 554 R C 1.961 178.159 176.300 -0.169 0.000 1.131 554 R CA 1.362 57.388 56.100 -0.124 0.000 0.982 554 R CB -1.038 29.211 30.300 -0.085 0.000 0.868 554 R HN 0.545 nan 8.270 nan 0.000 0.453 555 L N -0.264 120.820 121.223 -0.232 0.000 2.179 555 L HA -0.022 4.322 4.340 0.007 0.000 0.208 555 L C 2.665 179.357 176.870 -0.297 0.000 1.096 555 L CA 1.372 56.053 54.840 -0.266 0.000 0.779 555 L CB -0.421 41.457 42.059 -0.302 0.000 0.922 555 L HN 0.375 nan 8.230 nan 0.000 0.443 556 Q N 0.501 120.083 119.800 -0.364 0.000 2.083 556 Q HA -0.212 4.132 4.340 0.007 0.000 0.198 556 Q C 1.983 177.866 176.000 -0.195 0.000 0.969 556 Q CA 1.427 57.046 55.803 -0.306 0.000 0.838 556 Q CB 0.145 28.675 28.738 -0.346 0.000 0.900 556 Q HN 0.452 nan 8.270 nan 0.000 0.436 557 E N -0.126 119.973 120.200 -0.168 0.000 2.118 557 E HA -0.171 4.183 4.350 0.007 0.000 0.195 557 E C 1.642 178.180 176.600 -0.103 0.000 0.992 557 E CA 0.935 57.264 56.400 -0.118 0.000 0.804 557 E CB 0.109 29.750 29.700 -0.099 0.000 0.741 557 E HN 0.231 nan 8.360 nan 0.000 0.458 558 R N -0.565 119.867 120.500 -0.114 0.000 2.334 558 R HA 0.102 4.446 4.340 0.007 0.000 0.220 558 R C 1.032 177.276 176.300 -0.094 0.000 0.917 558 R CA 0.691 56.733 56.100 -0.097 0.000 1.073 558 R CB 0.726 30.967 30.300 -0.097 0.000 1.056 558 R HN 0.297 nan 8.270 nan 0.000 0.506 559 G N 1.185 109.921 108.800 -0.107 0.000 2.162 559 G HA2 -0.287 3.677 3.960 0.007 0.000 0.260 559 G HA3 -0.287 3.677 3.960 0.007 0.000 0.260 559 G C 0.782 175.622 174.900 -0.100 0.000 0.976 559 G CA 0.312 45.355 45.100 -0.096 0.000 0.655 559 G HN 0.311 nan 8.290 nan 0.000 0.533 560 L N -1.013 120.136 121.223 -0.123 0.000 2.084 560 L HA 0.158 4.502 4.340 0.007 0.000 0.202 560 L C 2.894 179.687 176.870 -0.129 0.000 1.074 560 L CA 1.307 56.079 54.840 -0.113 0.000 0.757 560 L CB -0.508 41.478 42.059 -0.121 0.000 0.918 560 L HN 0.251 nan 8.230 nan 0.000 0.444 561 R N 0.477 120.853 120.500 -0.207 0.000 2.140 561 R HA -0.228 4.116 4.340 0.007 0.000 0.250 561 R C 2.419 178.632 176.300 -0.146 0.000 1.150 561 R CA 2.152 58.099 56.100 -0.256 0.000 0.966 561 R CB -0.219 29.777 30.300 -0.506 0.000 0.869 561 R HN 0.486 nan 8.270 nan 0.000 0.445 562 S N -0.593 115.034 115.700 -0.121 0.000 2.527 562 S HA -0.049 4.425 4.470 0.007 0.000 0.222 562 S C 1.508 176.089 174.600 -0.031 0.000 0.985 562 S CA 0.298 58.457 58.200 -0.068 0.000 0.921 562 S CB 0.165 63.324 63.200 -0.067 0.000 0.772 562 S HN 0.415 nan 8.310 nan 0.000 0.529 563 Q N -0.018 119.762 119.800 -0.033 0.000 2.331 563 Q HA 0.150 4.494 4.340 0.007 0.000 0.203 563 Q C 0.437 176.441 176.000 0.006 0.000 0.944 563 Q CA 0.317 56.113 55.803 -0.012 0.000 0.892 563 Q CB -0.118 28.610 28.738 -0.017 0.000 0.983 563 Q HN 0.547 nan 8.270 nan 0.000 0.482 564 C N 1.066 120.372 119.300 0.011 0.000 2.325 564 C HA 0.331 4.795 4.460 0.007 0.000 0.370 564 C C 0.533 175.562 174.990 0.066 0.000 1.217 564 C CA -0.870 58.174 59.018 0.042 0.000 2.254 564 C CB 0.993 28.771 27.740 0.062 0.000 2.282 564 C HN 0.303 nan 8.230 nan 0.000 0.564 565 E N 0.439 120.690 120.200 0.085 0.000 2.089 565 E HA 0.306 4.660 4.350 0.007 0.000 0.284 565 E C -1.077 175.616 176.600 0.155 0.000 1.023 565 E CA -0.067 56.396 56.400 0.105 0.000 0.819 565 E CB 0.187 29.942 29.700 0.092 0.000 1.076 565 E HN 0.661 nan 8.360 nan 0.000 0.396 566 C N 6.311 125.724 119.300 0.188 0.000 2.394 566 C HA 0.451 4.915 4.460 0.007 0.000 0.362 566 C C -0.073 175.056 174.990 0.232 0.000 1.268 566 C CA -0.732 58.460 59.018 0.290 0.000 1.828 566 C CB -1.295 26.674 27.740 0.383 0.000 2.442 566 C HN 0.634 nan 8.230 nan 0.000 0.549 567 L N 3.346 124.697 121.223 0.214 0.000 2.323 567 L HA 0.567 4.911 4.340 0.007 0.000 0.265 567 L C 0.978 177.943 176.870 0.158 0.000 1.012 567 L CA -0.647 54.289 54.840 0.161 0.000 0.820 567 L CB 1.440 43.576 42.059 0.129 0.000 1.334 567 L HN 0.637 nan 8.230 nan 0.000 0.427 568 R N 0.633 121.232 120.500 0.165 0.000 2.206 568 R HA 0.376 4.720 4.340 0.007 0.000 0.198 568 R C 0.740 177.256 176.300 0.360 0.000 0.986 568 R CA 0.385 56.620 56.100 0.225 0.000 1.029 568 R CB 0.273 30.719 30.300 0.244 0.000 0.966 568 R HN 0.899 nan 8.270 nan 0.000 0.487 569 G N 1.541 110.437 108.800 0.160 0.000 2.512 569 G HA2 -0.248 3.716 3.960 0.007 0.000 0.210 569 G HA3 -0.248 3.716 3.960 0.007 0.000 0.210 569 G C -1.165 173.441 174.900 -0.490 0.000 1.295 569 G CA -0.331 44.709 45.100 -0.100 0.000 0.934 569 G HN 0.421 nan 8.290 nan 0.000 0.554 570 R N -1.473 118.327 120.500 -1.167 0.000 2.728 570 R HA 0.674 5.018 4.340 0.007 0.000 0.274 570 R C -0.683 174.768 176.300 -1.415 0.000 1.032 570 R CA -1.068 54.165 56.100 -1.446 0.000 0.866 570 R CB 0.895 30.834 30.300 -0.602 0.000 1.263 570 R HN 0.552 nan 8.270 nan 0.000 0.475 571 K N 0.946 120.777 120.400 -0.949 0.000 2.451 571 K HA 0.251 4.575 4.320 0.007 0.000 0.280 571 K C -0.018 176.419 176.600 -0.271 0.000 1.020 571 K CA 0.365 56.434 56.287 -0.364 0.000 1.008 571 K CB 0.994 33.439 32.500 -0.092 0.000 0.917 571 K HN 0.641 nan 8.250 nan 0.000 0.478 572 A N 2.857 125.559 122.820 -0.197 0.000 2.511 572 A HA 0.076 4.400 4.320 0.007 0.000 0.242 572 A C 0.369 177.862 177.584 -0.151 0.000 1.069 572 A CA -0.175 51.758 52.037 -0.173 0.000 0.763 572 A CB 0.109 19.007 19.000 -0.171 0.000 1.001 572 A HN 0.782 nan 8.150 nan 0.000 0.498 573 S N 2.010 117.628 115.700 -0.136 0.000 2.593 573 S HA 0.280 4.754 4.470 0.007 0.000 0.269 573 S C 0.957 175.490 174.600 -0.111 0.000 1.334 573 S CA -0.606 57.529 58.200 -0.107 0.000 1.015 573 S CB 0.457 63.601 63.200 -0.094 0.000 0.912 573 S HN 0.524 nan 8.310 nan 0.000 0.541 574 L N 1.450 122.622 121.223 -0.086 0.000 2.079 574 L HA -0.063 4.281 4.340 0.007 0.000 0.210 574 L C 2.616 179.445 176.870 -0.068 0.000 1.081 574 L CA 1.743 56.534 54.840 -0.082 0.000 0.752 574 L CB -1.512 40.519 42.059 -0.047 0.000 0.896 574 L HN 0.849 nan 8.230 nan 0.000 0.433 575 E N -0.801 119.368 120.200 -0.053 0.000 2.077 575 E HA -0.226 4.128 4.350 0.007 0.000 0.193 575 E C 2.006 178.585 176.600 -0.035 0.000 0.989 575 E CA 1.213 57.592 56.400 -0.035 0.000 0.800 575 E CB -0.081 29.601 29.700 -0.031 0.000 0.746 575 E HN 0.585 nan 8.360 nan 0.000 0.452 576 E N 0.843 121.010 120.200 -0.055 0.000 2.085 576 E HA -0.191 4.163 4.350 0.007 0.000 0.194 576 E C 2.243 178.820 176.600 -0.040 0.000 0.994 576 E CA 0.873 57.247 56.400 -0.043 0.000 0.801 576 E CB -0.132 29.529 29.700 -0.065 0.000 0.743 576 E HN 0.228 nan 8.360 nan 0.000 0.453 577 L N 0.852 122.016 121.223 -0.099 0.000 2.012 577 L HA -0.254 4.090 4.340 0.007 0.000 0.210 577 L C 2.504 179.395 176.870 0.035 0.000 1.073 577 L CA 1.365 56.140 54.840 -0.108 0.000 0.748 577 L CB -0.531 41.300 42.059 -0.380 0.000 0.891 577 L HN 0.145 nan 8.230 nan 0.000 0.431 578 Q N -0.159 119.645 119.800 0.005 0.000 2.437 578 Q HA -0.140 4.204 4.340 0.007 0.000 0.210 578 Q C 2.318 178.331 176.000 0.021 0.000 0.972 578 Q CA 1.397 57.216 55.803 0.027 0.000 0.903 578 Q CB -0.145 28.602 28.738 0.015 0.000 0.967 578 Q HN 0.653 nan 8.270 nan 0.000 0.486 579 S N -0.965 114.742 115.700 0.012 0.000 2.469 579 S HA -0.069 4.405 4.470 0.007 0.000 0.238 579 S C 1.671 176.255 174.600 -0.026 0.000 0.998 579 S CA 0.916 59.121 58.200 0.009 0.000 0.957 579 S CB 0.164 63.379 63.200 0.024 0.000 0.764 579 S HN 0.167 nan 8.310 nan 0.000 0.514 580 V N -0.156 119.716 119.914 -0.069 0.000 3.350 580 V HA 0.285 4.409 4.120 0.007 0.000 0.246 580 V C 0.237 176.120 176.094 -0.351 0.000 1.363 580 V CA 0.042 62.199 62.300 -0.238 0.000 1.162 580 V CB 0.161 31.771 31.823 -0.355 0.000 0.947 580 V HN 0.512 nan 8.190 nan 0.000 0.454 581 H N 0.413 119.435 119.070 -0.080 0.000 2.616 581 H HA 0.535 5.095 4.556 0.006 0.000 0.353 581 H C 0.111 175.176 175.328 -0.437 0.000 1.170 581 H CA 0.172 56.051 56.048 -0.280 0.000 1.212 581 H CB 1.938 31.713 29.762 0.022 0.000 1.653 581 H HN 0.345 nan 8.280 nan 0.000 0.537 582 S N 0.107 115.434 115.700 -0.621 0.000 2.584 582 S HA -0.041 4.433 4.470 0.007 0.000 0.270 582 S C 1.327 175.919 174.600 -0.014 0.000 1.346 582 S CA -0.371 57.631 58.200 -0.331 0.000 1.018 582 S CB 1.322 64.388 63.200 -0.224 0.000 0.899 582 S HN 0.834 nan 8.310 nan 0.000 0.542 583 E N 1.366 121.578 120.200 0.020 0.000 2.097 583 E HA -0.264 4.090 4.350 0.007 0.000 0.196 583 E C 1.939 178.561 176.600 0.038 0.000 1.000 583 E CA 1.547 57.967 56.400 0.034 0.000 0.804 583 E CB -0.076 29.639 29.700 0.026 0.000 0.740 583 E HN 0.742 nan 8.360 nan 0.000 0.454 584 R N -0.562 119.959 120.500 0.034 0.000 2.082 584 R HA -0.149 4.195 4.340 0.007 0.000 0.234 584 R C 2.402 178.718 176.300 0.027 0.000 1.136 584 R CA 1.874 57.984 56.100 0.016 0.000 0.935 584 R CB -1.184 29.127 30.300 0.019 0.000 0.842 584 R HN 0.307 nan 8.270 nan 0.000 0.430 585 H N 0.349 119.421 119.070 0.003 0.000 2.289 585 H HA -0.121 4.439 4.556 0.006 0.000 0.294 585 H C 1.796 177.227 175.328 0.172 0.000 1.095 585 H CA 2.256 58.361 56.048 0.094 0.000 1.256 585 H CB -0.138 29.707 29.762 0.139 0.000 1.359 585 H HN -0.002 nan 8.280 nan 0.000 0.487 586 V N 0.372 120.445 119.914 0.266 0.000 2.343 586 V HA -0.251 3.873 4.120 0.007 0.000 0.247 586 V C 2.700 178.851 176.094 0.094 0.000 1.051 586 V CA 1.824 64.256 62.300 0.220 0.000 1.036 586 V CB -0.639 31.256 31.823 0.120 0.000 0.654 586 V HN 0.396 nan 8.190 nan 0.000 0.451 587 L N -0.799 120.434 121.223 0.017 0.000 2.012 587 L HA -0.213 4.131 4.340 0.007 0.000 0.210 587 L C 2.477 179.282 176.870 -0.108 0.000 1.073 587 L CA 1.449 56.270 54.840 -0.032 0.000 0.748 587 L CB -0.610 41.424 42.059 -0.041 0.000 0.891 587 L HN 0.353 nan 8.230 nan 0.000 0.431 588 L N -1.076 119.993 121.223 -0.255 0.000 2.046 588 L HA -0.220 4.124 4.340 0.007 0.000 0.208 588 L C 1.879 178.360 176.870 -0.648 0.000 1.077 588 L CA 2.016 56.528 54.840 -0.548 0.000 0.747 588 L CB -0.512 41.040 42.059 -0.844 0.000 0.896 588 L HN 0.180 nan 8.230 nan 0.000 0.432 589 Y N -1.773 118.410 120.300 -0.195 0.000 2.444 589 Y HA 0.400 4.954 4.550 0.006 0.000 0.249 589 Y C 2.126 178.242 175.900 0.360 0.000 1.134 589 Y CA 0.256 58.273 58.100 -0.139 0.000 1.261 589 Y CB -0.103 38.018 38.460 -0.565 0.000 1.143 589 Y HN 0.137 nan 8.280 nan 0.000 0.523 590 G N -0.527 108.528 108.800 0.425 0.000 3.044 590 G HA2 0.142 4.106 3.960 0.007 0.000 0.223 590 G HA3 0.142 4.106 3.960 0.007 0.000 0.223 590 G C 0.352 175.351 174.900 0.166 0.000 1.123 590 G CA 0.523 45.816 45.100 0.323 0.000 0.765 590 G HN 0.239 nan 8.290 nan 0.000 0.546 591 T N -1.988 112.645 114.554 0.133 0.000 2.907 591 T HA 0.488 4.842 4.350 0.007 0.000 0.292 591 T C -0.695 174.049 174.700 0.074 0.000 1.043 591 T CA -0.899 61.245 62.100 0.074 0.000 1.003 591 T CB 2.260 71.147 68.868 0.032 0.000 1.084 591 T HN -0.091 nan 8.240 nan 0.000 0.483 592 N N 2.589 121.317 118.700 0.047 0.000 2.412 592 N HA 0.222 4.966 4.740 0.007 0.000 0.258 592 N C -1.607 173.919 175.510 0.026 0.000 1.236 592 N CA -1.469 51.602 53.050 0.035 0.000 0.882 592 N CB 0.845 39.341 38.487 0.015 0.000 1.066 592 N HN 0.414 nan 8.380 nan 0.000 0.465 593 P HA -0.102 nan 4.420 nan 0.000 0.222 593 P C 0.922 178.222 177.300 0.001 0.000 1.147 593 P CA 0.977 64.085 63.100 0.013 0.000 0.790 593 P CB 0.310 32.025 31.700 0.024 0.000 0.780 594 L N -1.114 120.110 121.223 0.002 0.000 2.034 594 L HA -0.029 4.315 4.340 0.007 0.000 0.203 594 L C 1.647 178.515 176.870 -0.004 0.000 1.074 594 L CA 0.822 55.660 54.840 -0.003 0.000 0.748 594 L CB -0.920 41.136 42.059 -0.004 0.000 0.905 594 L HN 0.043 nan 8.230 nan 0.000 0.439 615 M N 5.827 125.449 119.600 0.037 0.000 2.217 615 M HA 0.482 4.966 4.480 0.007 0.000 0.352 615 M C -0.794 175.534 176.300 0.046 0.000 1.376 615 M CA 0.470 55.795 55.300 0.042 0.000 1.107 615 M CB 0.236 32.855 32.600 0.031 0.000 1.723 615 M HN 0.527 nan 8.290 nan 0.000 0.461 616 L N 8.081 129.340 121.223 0.060 0.000 2.379 616 L HA 0.356 4.700 4.340 0.007 0.000 0.269 616 L C -1.354 175.551 176.870 0.059 0.000 1.084 616 L CA -1.786 53.095 54.840 0.069 0.000 0.802 616 L CB 0.778 42.898 42.059 0.101 0.000 1.175 616 L HN 0.589 nan 8.230 nan 0.000 0.448 617 P HA -0.171 nan 4.420 nan 0.000 0.218 617 P C 1.328 178.652 177.300 0.041 0.000 1.146 617 P CA 1.153 64.276 63.100 0.038 0.000 0.813 617 P CB -0.005 31.713 31.700 0.030 0.000 0.778 618 C N -4.162 115.176 119.300 0.063 0.000 2.594 618 C HA 0.607 5.070 4.460 0.007 0.000 0.265 618 C C 2.039 177.068 174.990 0.064 0.000 1.351 618 C CA 0.238 59.295 59.018 0.066 0.000 1.744 618 C CB -1.081 26.726 27.740 0.112 0.000 1.890 618 C HN 0.408 nan 8.230 nan 0.000 0.551 619 G N 0.213 109.051 108.800 0.062 0.000 2.232 619 G HA2 0.025 3.989 3.960 0.007 0.000 0.226 619 G HA3 0.025 3.989 3.960 0.007 0.000 0.226 619 G C 0.579 175.513 174.900 0.057 0.000 0.996 619 G CA 0.154 45.285 45.100 0.052 0.000 0.626 619 G HN 1.177 nan 8.290 nan 0.000 0.509 620 G N -0.485 108.358 108.800 0.072 0.000 2.699 620 G HA2 0.519 4.483 3.960 0.007 0.000 0.246 620 G HA3 0.519 4.483 3.960 0.007 0.000 0.246 620 G C 0.277 175.224 174.900 0.079 0.000 1.219 620 G CA 0.420 45.559 45.100 0.065 0.000 0.866 620 G HN 0.977 nan 8.290 nan 0.000 0.572 621 V N 0.072 120.045 119.914 0.098 0.000 2.644 621 V HA 0.748 4.872 4.120 0.007 0.000 0.295 621 V C 0.945 177.150 176.094 0.185 0.000 1.053 621 V CA 0.562 62.945 62.300 0.138 0.000 0.987 621 V CB 1.217 33.147 31.823 0.178 0.000 1.006 621 V HN 1.138 nan 8.190 nan 0.000 0.472 622 G N 1.292 110.197 108.800 0.174 0.000 2.695 622 G HA2 0.501 4.465 3.960 0.007 0.000 0.290 622 G HA3 0.501 4.465 3.960 0.007 0.000 0.290 622 G C 0.277 175.268 174.900 0.152 0.000 1.410 622 G CA 0.176 45.395 45.100 0.198 0.000 0.844 622 G HN 0.862 nan 8.290 nan 0.000 0.478 623 V N -1.925 118.078 119.914 0.148 0.000 2.788 623 V HA 0.321 4.445 4.120 0.007 0.000 0.251 623 V C 0.460 176.560 176.094 0.011 0.000 1.068 623 V CA 2.164 64.503 62.300 0.064 0.000 1.090 623 V CB -0.727 31.116 31.823 0.034 0.000 0.710 623 V HN 0.898 nan 8.190 nan 0.000 0.467 624 D N -2.074 118.325 120.400 -0.001 0.000 2.946 624 D HA 0.168 4.812 4.640 0.007 0.000 0.337 624 D C 0.864 177.155 176.300 -0.015 0.000 1.332 624 D CA 0.333 54.317 54.000 -0.026 0.000 0.935 624 D CB 0.718 41.477 40.800 -0.068 0.000 1.440 624 D HN -0.111 nan 8.370 nan 0.000 0.540 625 T N -2.174 112.359 114.554 -0.035 0.000 3.035 625 T HA -0.004 4.350 4.350 0.007 0.000 0.268 625 T C 0.171 174.876 174.700 0.008 0.000 1.109 625 T CA 1.644 63.742 62.100 -0.004 0.000 1.119 625 T CB -0.416 68.445 68.868 -0.012 0.000 0.900 625 T HN 0.367 nan 8.240 nan 0.000 0.503 626 D N 0.429 120.774 120.400 -0.093 0.000 2.431 626 D HA 0.094 4.738 4.640 0.007 0.000 0.227 626 D C 0.371 176.656 176.300 -0.024 0.000 1.030 626 D CA 0.390 54.326 54.000 -0.107 0.000 0.897 626 D CB 0.012 40.459 40.800 -0.588 0.000 1.058 626 D HN 0.312 nan 8.370 nan 0.000 0.500 627 T N 3.301 117.788 114.554 -0.111 0.000 2.739 627 T HA 0.346 4.700 4.350 0.007 0.000 0.298 627 T C 0.568 175.387 174.700 0.198 0.000 0.929 627 T CA -0.460 61.639 62.100 -0.002 0.000 1.014 627 T CB 0.162 68.883 68.868 -0.246 0.000 0.914 627 T HN 0.051 nan 8.240 nan 0.000 0.509 628 I N -0.344 120.421 120.570 0.325 0.000 2.677 628 I HA 0.618 4.792 4.170 0.007 0.000 0.305 628 I C -0.529 175.925 176.117 0.563 0.000 0.988 628 I CA -1.229 60.238 61.300 0.279 0.000 1.260 628 I CB 0.948 38.916 38.000 -0.054 0.000 1.410 628 I HN 0.665 nan 8.210 nan 0.000 0.523 629 W N 5.785 127.180 121.300 0.158 0.000 2.619 629 W HA 0.388 5.052 4.660 0.006 0.000 0.327 629 W C -1.088 175.460 176.519 0.050 0.000 1.027 629 W CA -0.781 56.644 57.345 0.133 0.000 1.233 629 W CB 1.572 31.117 29.460 0.143 0.000 1.370 629 W HN 0.672 nan 8.180 nan 0.000 0.453 630 N N 3.936 122.366 118.700 -0.450 0.000 2.439 630 N HA 0.041 4.785 4.740 0.007 0.000 0.249 630 N C 0.585 175.673 175.510 -0.702 0.000 1.003 630 N CA 0.316 53.126 53.050 -0.399 0.000 0.942 630 N CB 1.165 39.517 38.487 -0.224 0.000 1.115 630 N HN 0.538 nan 8.380 nan 0.000 0.505 631 E N 2.727 122.685 120.200 -0.404 0.000 2.268 631 E HA -0.082 4.272 4.350 0.007 0.000 0.195 631 E C 1.177 177.592 176.600 -0.309 0.000 0.995 631 E CA 0.895 57.127 56.400 -0.281 0.000 0.836 631 E CB 0.368 30.043 29.700 -0.042 0.000 0.763 631 E HN 0.643 nan 8.360 nan 0.000 0.491 632 L N -0.416 120.560 121.223 -0.412 0.000 2.253 632 L HA 0.004 4.348 4.340 0.007 0.000 0.205 632 L C 1.910 178.397 176.870 -0.639 0.000 1.078 632 L CA 0.697 55.192 54.840 -0.575 0.000 0.805 632 L CB -0.040 41.491 42.059 -0.880 0.000 0.963 632 L HN 0.229 nan 8.230 nan 0.000 0.459 633 H N -2.110 116.785 119.070 -0.292 0.000 3.017 633 H HA 0.237 4.797 4.556 0.007 0.000 0.255 633 H C 2.321 177.437 175.328 -0.353 0.000 0.990 633 H CA 0.277 56.170 56.048 -0.259 0.000 1.205 633 H CB 0.623 30.270 29.762 -0.193 0.000 1.460 633 H HN 0.074 nan 8.280 nan 0.000 0.478 634 S N 0.705 116.088 115.700 -0.528 0.000 2.368 634 S HA -0.174 4.300 4.470 0.007 0.000 0.225 634 S C 2.333 176.506 174.600 -0.711 0.000 1.030 634 S CA 1.412 59.160 58.200 -0.754 0.000 0.999 634 S CB -0.044 62.398 63.200 -1.263 0.000 0.844 634 S HN 0.386 nan 8.310 nan 0.000 0.459 635 S N 2.016 117.341 115.700 -0.626 0.000 2.359 635 S HA -0.208 4.266 4.470 0.007 0.000 0.223 635 S C 1.648 176.282 174.600 0.057 0.000 1.039 635 S CA 1.846 60.057 58.200 0.018 0.000 1.042 635 S CB -0.721 62.620 63.200 0.235 0.000 0.915 635 S HN 0.626 nan 8.310 nan 0.000 0.439 636 N N 0.931 119.627 118.700 -0.006 0.000 2.069 636 N HA -0.072 4.672 4.740 0.007 0.000 0.191 636 N C 2.112 177.684 175.510 0.104 0.000 1.031 636 N CA 1.136 54.229 53.050 0.071 0.000 0.852 636 N CB -0.387 38.126 38.487 0.042 0.000 1.018 636 N HN 0.523 nan 8.380 nan 0.000 0.423 637 A N 1.261 124.079 122.820 -0.004 0.000 1.877 637 A HA -0.057 4.267 4.320 0.007 0.000 0.216 637 A C 2.347 179.968 177.584 0.061 0.000 1.186 637 A CA 1.784 53.821 52.037 0.001 0.000 0.620 637 A CB -0.952 18.002 19.000 -0.078 0.000 0.822 637 A HN 0.360 nan 8.150 nan 0.000 0.443 638 A N -0.319 122.493 122.820 -0.012 0.000 1.902 638 A HA -0.168 4.156 4.320 0.007 0.000 0.217 638 A C 2.247 180.031 177.584 0.333 0.000 1.181 638 A CA 1.567 53.689 52.037 0.142 0.000 0.623 638 A CB -0.454 18.574 19.000 0.046 0.000 0.818 638 A HN 0.556 nan 8.150 nan 0.000 0.443 639 R N -1.913 118.767 120.500 0.300 0.000 2.115 639 R HA -0.124 4.220 4.340 0.007 0.000 0.230 639 R C 2.110 178.477 176.300 0.111 0.000 1.111 639 R CA 1.131 57.326 56.100 0.159 0.000 0.976 639 R CB -0.275 30.084 30.300 0.099 0.000 0.870 639 R HN 0.831 nan 8.270 nan 0.000 0.445 640 W N 1.367 122.672 121.300 0.007 0.000 2.381 640 W HA -0.088 4.576 4.660 0.006 0.000 0.301 640 W C 2.001 178.514 176.519 -0.011 0.000 1.205 640 W CA 1.591 58.922 57.345 -0.023 0.000 1.285 640 W CB -0.206 29.220 29.460 -0.056 0.000 1.133 640 W HN 0.119 nan 8.180 nan 0.000 0.521 641 A N 0.847 123.808 122.820 0.234 0.000 1.883 641 A HA -0.141 4.183 4.320 0.007 0.000 0.217 641 A C 2.168 179.799 177.584 0.079 0.000 1.186 641 A CA 2.928 55.057 52.037 0.154 0.000 0.624 641 A CB -1.291 17.801 19.000 0.155 0.000 0.822 641 A HN 0.252 nan 8.150 nan 0.000 0.444 642 A N -0.703 122.169 122.820 0.088 0.000 1.873 642 A HA 0.174 4.498 4.320 0.007 0.000 0.215 642 A C 2.429 179.994 177.584 -0.031 0.000 1.186 642 A CA 1.830 53.902 52.037 0.058 0.000 0.616 642 A CB -1.387 17.658 19.000 0.076 0.000 0.823 642 A HN 0.780 nan 8.150 nan 0.000 0.442 643 G N -0.842 107.882 108.800 -0.127 0.000 2.443 643 G HA2 -0.062 3.902 3.960 0.007 0.000 0.219 643 G HA3 -0.062 3.902 3.960 0.007 0.000 0.219 643 G C 1.707 176.471 174.900 -0.227 0.000 1.131 643 G CA 1.320 46.289 45.100 -0.218 0.000 0.775 643 G HN 0.500 nan 8.290 nan 0.000 0.547 644 S N 0.037 115.603 115.700 -0.224 0.000 2.362 644 S HA -0.050 4.424 4.470 0.007 0.000 0.221 644 S C 2.482 177.063 174.600 -0.032 0.000 1.032 644 S CA 0.871 58.983 58.200 -0.147 0.000 0.973 644 S CB -0.193 62.952 63.200 -0.092 0.000 0.849 644 S HN 0.169 nan 8.310 nan 0.000 0.465 645 V N 2.385 122.298 119.914 -0.002 0.000 2.332 645 V HA -0.211 3.913 4.120 0.007 0.000 0.248 645 V C 2.528 178.653 176.094 0.052 0.000 1.055 645 V CA 2.173 64.487 62.300 0.023 0.000 1.038 645 V CB -1.475 30.362 31.823 0.023 0.000 0.651 645 V HN 0.517 nan 8.190 nan 0.000 0.450 646 T N -0.412 114.177 114.554 0.058 0.000 2.674 646 T HA -0.243 4.111 4.350 0.007 0.000 0.265 646 T C 1.709 176.531 174.700 0.204 0.000 1.039 646 T CA 1.918 64.106 62.100 0.146 0.000 1.150 646 T CB -0.432 68.486 68.868 0.083 0.000 0.864 646 T HN 0.638 nan 8.240 nan 0.000 0.427 647 D N 0.696 121.120 120.400 0.039 0.000 2.106 647 D HA -0.131 4.513 4.640 0.007 0.000 0.191 647 D C 2.018 178.384 176.300 0.110 0.000 0.997 647 D CA 0.916 54.929 54.000 0.021 0.000 0.834 647 D CB -0.360 40.394 40.800 -0.077 0.000 0.956 647 D HN 0.138 nan 8.370 nan 0.000 0.448 648 L N 0.453 121.726 121.223 0.083 0.000 2.012 648 L HA -0.032 4.312 4.340 0.007 0.000 0.210 648 L C 2.220 179.151 176.870 0.103 0.000 1.073 648 L CA 2.232 57.127 54.840 0.092 0.000 0.748 648 L CB -1.145 40.959 42.059 0.076 0.000 0.891 648 L HN 0.145 nan 8.230 nan 0.000 0.431 649 A N -1.069 121.813 122.820 0.103 0.000 1.908 649 A HA -0.249 4.075 4.320 0.007 0.000 0.218 649 A C 2.161 179.752 177.584 0.012 0.000 1.181 649 A CA 2.074 54.138 52.037 0.045 0.000 0.627 649 A CB -1.149 17.857 19.000 0.010 0.000 0.818 649 A HN 0.468 nan 8.150 nan 0.000 0.445 650 F N 0.212 120.166 119.950 0.007 0.000 2.134 650 F HA -0.124 4.406 4.527 0.006 0.000 0.299 650 F C 2.382 178.196 175.800 0.024 0.000 1.097 650 F CA 1.854 59.861 58.000 0.011 0.000 1.264 650 F CB -0.092 38.908 39.000 0.001 0.000 1.001 650 F HN 0.132 nan 8.300 nan 0.000 0.479 651 K N -0.282 120.243 120.400 0.208 0.000 2.097 651 K HA -0.103 4.221 4.320 0.007 0.000 0.205 651 K C 2.035 178.702 176.600 0.111 0.000 1.050 651 K CA 1.328 57.701 56.287 0.142 0.000 0.938 651 K CB -0.446 32.125 32.500 0.118 0.000 0.718 651 K HN 0.150 nan 8.250 nan 0.000 0.442 652 V N 1.084 121.047 119.914 0.082 0.000 2.407 652 V HA -0.141 3.983 4.120 0.007 0.000 0.245 652 V C 2.310 178.435 176.094 0.052 0.000 1.041 652 V CA 1.738 64.076 62.300 0.063 0.000 1.040 652 V CB -0.416 31.429 31.823 0.036 0.000 0.671 652 V HN 0.286 nan 8.190 nan 0.000 0.455 653 A N 0.788 123.606 122.820 -0.003 0.000 1.940 653 A HA -0.206 4.118 4.320 0.007 0.000 0.219 653 A C 2.432 180.016 177.584 0.001 0.000 1.176 653 A CA 2.184 54.194 52.037 -0.046 0.000 0.631 653 A CB -0.662 18.230 19.000 -0.180 0.000 0.814 653 A HN 0.682 nan 8.150 nan 0.000 0.446 654 S N -2.027 113.697 115.700 0.040 0.000 2.607 654 S HA 0.007 4.481 4.470 0.007 0.000 0.224 654 S C 0.929 175.586 174.600 0.096 0.000 0.969 654 S CA 0.638 58.879 58.200 0.068 0.000 0.927 654 S CB -0.116 63.141 63.200 0.095 0.000 0.772 654 S HN 0.475 nan 8.310 nan 0.000 0.533 655 R N 0.246 120.831 120.500 0.142 0.000 4.016 655 R HA -0.224 4.120 4.340 0.007 0.000 0.385 655 R C 0.853 177.340 176.300 0.312 0.000 1.158 655 R CA 1.328 57.586 56.100 0.262 0.000 1.117 655 R CB -2.555 27.851 30.300 0.175 0.000 1.635 655 R HN 0.823 nan 8.270 nan 0.000 0.560 656 E N 0.124 120.451 120.200 0.211 0.000 2.049 656 E HA -0.139 4.215 4.350 0.007 0.000 0.198 656 E C 0.120 176.884 176.600 0.274 0.000 1.007 656 E CA 1.101 57.624 56.400 0.205 0.000 0.809 656 E CB 0.101 29.885 29.700 0.140 0.000 0.749 656 E HN 0.107 nan 8.360 nan 0.000 0.450 657 L N 0.318 121.654 121.223 0.189 0.000 2.352 657 L HA 0.223 4.567 4.340 0.007 0.000 0.269 657 L C 1.010 177.851 176.870 -0.049 0.000 1.034 657 L CA 0.281 55.161 54.840 0.066 0.000 0.806 657 L CB 1.451 43.532 42.059 0.038 0.000 1.244 657 L HN -0.025 nan 8.230 nan 0.000 0.447 658 K N 1.149 121.264 120.400 -0.475 0.000 2.137 658 K HA 0.026 4.350 4.320 0.007 0.000 0.202 658 K C -0.017 176.458 176.600 -0.208 0.000 1.052 658 K CA 0.939 56.812 56.287 -0.690 0.000 0.961 658 K CB 0.332 32.049 32.500 -1.305 0.000 0.741 658 K HN 0.873 nan 8.250 nan 0.000 0.452 659 N N -2.067 116.558 118.700 -0.126 0.000 3.339 659 N HA 0.421 5.165 4.740 0.007 0.000 0.275 659 N C -1.016 174.515 175.510 0.036 0.000 1.514 659 N CA -0.434 52.608 53.050 -0.014 0.000 0.879 659 N CB 0.911 39.406 38.487 0.013 0.000 1.557 659 N HN 0.061 nan 8.380 nan 0.000 0.524 660 G N -2.042 106.813 108.800 0.091 0.000 2.523 660 G HA2 0.549 4.513 3.960 0.007 0.000 0.291 660 G HA3 0.549 4.513 3.960 0.007 0.000 0.291 660 G C -2.397 172.635 174.900 0.221 0.000 1.450 660 G CA -0.765 44.422 45.100 0.146 0.000 0.790 660 G HN 0.590 nan 8.290 nan 0.000 0.496 661 F N 0.978 120.994 119.950 0.111 0.000 2.585 661 F HA 0.722 5.253 4.527 0.006 0.000 0.319 661 F C -0.134 175.753 175.800 0.146 0.000 1.165 661 F CA -0.793 57.289 58.000 0.136 0.000 0.949 661 F CB 1.926 41.027 39.000 0.168 0.000 1.218 661 F HN 0.812 nan 8.300 nan 0.000 0.453 662 A N 5.400 128.244 122.820 0.040 0.000 2.249 662 A HA 0.637 4.961 4.320 0.007 0.000 0.314 662 A C -1.152 176.551 177.584 0.198 0.000 1.290 662 A CA -0.587 51.538 52.037 0.146 0.000 0.893 662 A CB 0.678 19.705 19.000 0.045 0.000 1.165 662 A HN 0.564 nan 8.150 nan 0.000 0.530 663 V N 4.918 125.051 119.914 0.366 0.000 2.222 663 V HA 0.288 4.412 4.120 0.007 0.000 0.253 663 V C 0.322 176.562 176.094 0.244 0.000 1.210 663 V CA -0.115 62.432 62.300 0.412 0.000 1.079 663 V CB -0.422 31.704 31.823 0.506 0.000 1.265 663 V HN 0.748 nan 8.190 nan 0.000 0.494 664 V N 2.901 122.911 119.914 0.159 0.000 2.815 664 V HA 0.945 5.069 4.120 0.007 0.000 0.314 664 V C -0.382 175.770 176.094 0.098 0.000 1.064 664 V CA -1.016 61.348 62.300 0.106 0.000 0.952 664 V CB 2.061 33.939 31.823 0.091 0.000 1.020 664 V HN 0.903 nan 8.190 nan 0.000 0.439 665 R N 2.009 122.560 120.500 0.086 0.000 2.663 665 R HA 0.676 5.020 4.340 0.007 0.000 0.267 665 R C -3.260 173.096 176.300 0.093 0.000 1.038 665 R CA -1.570 54.590 56.100 0.100 0.000 0.886 665 R CB 1.859 32.218 30.300 0.099 0.000 1.249 665 R HN 0.530 nan 8.270 nan 0.000 0.463 666 P HA 0.169 nan 4.420 nan 0.000 0.272 666 P C -2.374 175.024 177.300 0.163 0.000 1.240 666 P CA -1.066 62.140 63.100 0.177 0.000 0.791 666 P CB 0.234 32.071 31.700 0.228 0.000 0.978 667 P HA 0.123 nan 4.420 nan 0.000 0.277 667 P C 0.449 177.842 177.300 0.154 0.000 1.276 667 P CA 0.082 63.260 63.100 0.131 0.000 0.788 667 P CB 0.437 32.224 31.700 0.145 0.000 1.114 668 G N -1.462 107.419 108.800 0.136 0.000 2.695 668 G HA2 -0.031 3.933 3.960 0.007 0.000 0.205 668 G HA3 -0.031 3.933 3.960 0.007 0.000 0.205 668 G C 1.107 176.096 174.900 0.149 0.000 1.068 668 G CA 0.317 45.508 45.100 0.151 0.000 0.842 668 G HN 0.734 nan 8.290 nan 0.000 0.628 669 H N -1.534 117.487 119.070 -0.081 0.000 2.524 669 H HA 0.137 4.697 4.556 0.007 0.000 0.282 669 H C 1.762 176.958 175.328 -0.221 0.000 1.016 669 H CA 0.877 56.824 56.048 -0.168 0.000 1.270 669 H CB -0.091 29.553 29.762 -0.197 0.000 1.394 669 H HN 0.288 nan 8.280 nan 0.000 0.568 670 H N 0.748 119.736 119.070 -0.138 0.000 2.548 670 H HA 0.366 4.926 4.556 0.007 0.000 0.265 670 H C 0.577 175.818 175.328 -0.144 0.000 0.969 670 H CA 0.492 56.410 56.048 -0.217 0.000 1.155 670 H CB 0.146 29.832 29.762 -0.127 0.000 1.394 670 H HN 0.505 nan 8.280 nan 0.000 0.570 671 A N 2.358 125.188 122.820 0.016 0.000 2.354 671 A HA 0.266 4.590 4.320 0.007 0.000 0.281 671 A C 0.074 177.674 177.584 0.027 0.000 1.174 671 A CA -0.595 51.445 52.037 0.005 0.000 0.828 671 A CB 0.094 19.122 19.000 0.047 0.000 1.099 671 A HN 0.334 nan 8.150 nan 0.000 0.516 672 D N 0.158 120.530 120.400 -0.048 0.000 2.588 672 D HA 0.119 4.763 4.640 0.007 0.000 0.268 672 D C 1.184 177.425 176.300 -0.099 0.000 1.176 672 D CA -0.322 53.622 54.000 -0.093 0.000 1.080 672 D CB 0.037 40.769 40.800 -0.113 0.000 1.186 672 D HN 0.503 nan 8.370 nan 0.000 0.619 673 H N -0.744 118.196 119.070 -0.217 0.000 2.353 673 H HA -0.145 4.415 4.556 0.007 0.000 0.298 673 H C 0.253 175.502 175.328 -0.131 0.000 1.103 673 H CA 2.050 57.972 56.048 -0.209 0.000 1.293 673 H CB 0.288 29.946 29.762 -0.173 0.000 1.372 673 H HN 0.427 nan 8.280 nan 0.000 0.501 674 S N -0.411 115.227 115.700 -0.104 0.000 2.977 674 S HA 0.232 4.706 4.470 0.007 0.000 0.250 674 S C -0.518 174.083 174.600 0.002 0.000 1.005 674 S CA -0.646 57.503 58.200 -0.084 0.000 1.081 674 S CB 0.616 63.852 63.200 0.060 0.000 1.018 674 S HN 0.174 nan 8.310 nan 0.000 0.539 675 T N 1.929 116.413 114.554 -0.117 0.000 2.928 675 T HA 0.744 5.098 4.350 0.007 0.000 0.296 675 T C -0.496 174.197 174.700 -0.013 0.000 1.000 675 T CA -0.496 61.603 62.100 -0.001 0.000 0.989 675 T CB 1.649 70.489 68.868 -0.047 0.000 1.005 675 T HN 0.476 nan 8.240 nan 0.000 0.442 676 A N 4.781 127.605 122.820 0.007 0.000 2.290 676 A HA 0.920 5.244 4.320 0.007 0.000 0.310 676 A C -0.068 177.343 177.584 -0.287 0.000 1.202 676 A CA -0.701 51.157 52.037 -0.298 0.000 0.837 676 A CB 0.103 18.666 19.000 -0.729 0.000 1.139 676 A HN 1.021 nan 8.150 nan 0.000 0.509 677 M N 0.575 119.987 119.600 -0.313 0.000 2.694 677 M HA 0.618 5.102 4.480 0.007 0.000 0.276 677 M C 0.172 176.334 176.300 -0.231 0.000 1.167 677 M CA 0.173 55.330 55.300 -0.238 0.000 0.849 677 M CB 1.282 33.807 32.600 -0.124 0.000 1.705 677 M HN 2.111 nan 8.290 nan 0.000 0.504 678 G N 1.592 110.199 108.800 -0.322 0.000 2.338 678 G HA2 -0.181 3.783 3.960 0.007 0.000 0.296 678 G HA3 -0.181 3.783 3.960 0.007 0.000 0.296 678 G C -0.138 174.575 174.900 -0.312 0.000 1.040 678 G CA 0.585 45.377 45.100 -0.514 0.000 1.004 678 G HN 1.563 nan 8.290 nan 0.000 0.509 679 F N -4.209 115.619 119.950 -0.203 0.000 2.871 679 F HA -0.274 4.257 4.527 0.007 0.000 0.326 679 F C 1.374 177.020 175.800 -0.257 0.000 0.675 679 F CA 0.269 58.181 58.000 -0.147 0.000 1.188 679 F CB -2.122 36.879 39.000 0.000 0.000 1.567 679 F HN 0.568 nan 8.300 nan 0.000 0.325 680 C N 0.178 119.303 119.300 -0.292 0.000 2.493 680 C HA 0.667 5.131 4.460 0.007 0.000 0.326 680 C C 1.386 175.912 174.990 -0.773 0.000 1.200 680 C CA -0.423 58.425 59.018 -0.284 0.000 1.739 680 C CB 0.984 28.714 27.740 -0.018 0.000 2.300 680 C HN 0.282 nan 8.230 nan 0.000 0.500 681 F N -0.387 119.412 119.950 -0.252 0.000 2.577 681 F HA 0.429 4.960 4.527 0.007 0.000 0.276 681 F C 0.159 175.514 175.800 -0.741 0.000 1.032 681 F CA -0.013 57.600 58.000 -0.644 0.000 1.297 681 F CB 0.058 38.552 39.000 -0.843 0.000 1.061 681 F HN 0.318 nan 8.300 nan 0.000 0.680 682 F N 0.409 120.427 119.950 0.112 0.000 2.551 682 F HA 0.343 4.874 4.527 0.007 0.000 0.316 682 F C -0.009 175.908 175.800 0.195 0.000 1.089 682 F CA -1.850 56.163 58.000 0.022 0.000 0.915 682 F CB 0.695 39.724 39.000 0.048 0.000 1.186 682 F HN -0.269 nan 8.300 nan 0.000 0.456 683 N N 1.465 120.506 118.700 0.568 0.000 2.605 683 N HA 0.056 4.800 4.740 0.007 0.000 0.258 683 N C 0.711 176.372 175.510 0.251 0.000 1.156 683 N CA 0.299 53.534 53.050 0.309 0.000 1.008 683 N CB 0.675 39.269 38.487 0.179 0.000 1.354 683 N HN 0.577 nan 8.380 nan 0.000 0.509 684 S N 1.616 117.442 115.700 0.209 0.000 2.365 684 S HA -0.138 4.336 4.470 0.007 0.000 0.225 684 S C 1.962 176.630 174.600 0.113 0.000 1.039 684 S CA 1.173 59.464 58.200 0.151 0.000 1.033 684 S CB -0.006 63.264 63.200 0.116 0.000 0.887 684 S HN 0.431 nan 8.310 nan 0.000 0.447 685 V N 1.951 121.921 119.914 0.094 0.000 2.358 685 V HA -0.173 3.951 4.120 0.007 0.000 0.246 685 V C 2.660 178.843 176.094 0.148 0.000 1.047 685 V CA 1.593 63.940 62.300 0.078 0.000 1.035 685 V CB -1.287 30.556 31.823 0.033 0.000 0.658 685 V HN 0.547 nan 8.190 nan 0.000 0.452 686 A N 0.201 123.142 122.820 0.202 0.000 1.883 686 A HA -0.200 4.124 4.320 0.007 0.000 0.217 686 A C 2.174 179.911 177.584 0.255 0.000 1.186 686 A CA 2.061 54.293 52.037 0.324 0.000 0.624 686 A CB -0.595 18.453 19.000 0.079 0.000 0.822 686 A HN 0.508 nan 8.150 nan 0.000 0.444 687 I N -0.181 120.481 120.570 0.153 0.000 2.208 687 I HA -0.323 3.851 4.170 0.007 0.000 0.245 687 I C 2.953 179.154 176.117 0.140 0.000 1.097 687 I CA 1.207 62.582 61.300 0.125 0.000 1.363 687 I CB -0.389 37.677 38.000 0.110 0.000 1.051 687 I HN 0.370 nan 8.210 nan 0.000 0.413 688 A N -0.293 122.607 122.820 0.133 0.000 1.898 688 A HA -0.265 4.059 4.320 0.007 0.000 0.216 688 A C 2.540 180.182 177.584 0.097 0.000 1.181 688 A CA 1.789 53.904 52.037 0.131 0.000 0.620 688 A CB -1.284 17.768 19.000 0.087 0.000 0.819 688 A HN 0.623 nan 8.150 nan 0.000 0.442 689 C N -0.525 118.831 119.300 0.092 0.000 2.436 689 C HA -0.101 4.363 4.460 0.007 0.000 0.277 689 C C 2.856 177.903 174.990 0.095 0.000 1.241 689 C CA 1.347 60.384 59.018 0.031 0.000 1.721 689 C CB -1.206 26.487 27.740 -0.078 0.000 2.043 689 C HN 0.583 nan 8.230 nan 0.000 0.472 690 R N 0.159 120.792 120.500 0.222 0.000 2.096 690 R HA -0.132 4.212 4.340 0.007 0.000 0.240 690 R C 2.310 178.690 176.300 0.134 0.000 1.139 690 R CA 1.673 57.886 56.100 0.190 0.000 0.952 690 R CB -0.854 29.540 30.300 0.155 0.000 0.854 690 R HN 0.670 nan 8.270 nan 0.000 0.436 691 Q N 0.315 120.213 119.800 0.164 0.000 2.084 691 Q HA -0.107 4.237 4.340 0.007 0.000 0.202 691 Q C 2.189 178.349 176.000 0.267 0.000 0.978 691 Q CA 0.876 56.833 55.803 0.257 0.000 0.844 691 Q CB -0.394 28.557 28.738 0.355 0.000 0.898 691 Q HN 0.170 nan 8.270 nan 0.000 0.426 692 L N 1.256 122.479 121.223 0.001 0.000 2.042 692 L HA -0.208 4.136 4.340 0.007 0.000 0.210 692 L C 2.335 179.136 176.870 -0.115 0.000 1.076 692 L CA 1.771 56.426 54.840 -0.308 0.000 0.749 692 L CB -1.047 40.819 42.059 -0.323 0.000 0.893 692 L HN 0.302 nan 8.230 nan 0.000 0.432 693 Q N -1.356 118.429 119.800 -0.026 0.000 2.046 693 Q HA -0.207 4.137 4.340 0.007 0.000 0.200 693 Q C 2.144 178.162 176.000 0.029 0.000 0.975 693 Q CA 1.379 57.181 55.803 -0.001 0.000 0.836 693 Q CB -0.137 28.615 28.738 0.024 0.000 0.896 693 Q HN 0.607 nan 8.270 nan 0.000 0.428 694 Q N 0.092 119.931 119.800 0.064 0.000 2.167 694 Q HA -0.129 4.215 4.340 0.007 0.000 0.202 694 Q C 1.607 177.654 176.000 0.079 0.000 0.970 694 Q CA 0.719 56.562 55.803 0.068 0.000 0.855 694 Q CB 0.119 28.901 28.738 0.074 0.000 0.911 694 Q HN 0.297 nan 8.270 nan 0.000 0.438 695 Q N 0.274 120.149 119.800 0.125 0.000 2.365 695 Q HA 0.020 4.364 4.340 0.007 0.000 0.203 695 Q C 0.402 176.452 176.000 0.084 0.000 0.929 695 Q CA 0.625 56.520 55.803 0.154 0.000 0.948 695 Q CB 0.415 29.372 28.738 0.365 0.000 1.043 695 Q HN 0.489 nan 8.270 nan 0.000 0.505 696 S N -0.657 115.064 115.700 0.035 0.000 3.549 696 S HA -0.242 4.232 4.470 0.007 0.000 0.366 696 S C 0.822 175.409 174.600 -0.021 0.000 1.012 696 S CA 1.385 59.585 58.200 0.001 0.000 1.141 696 S CB -1.371 61.833 63.200 0.008 0.000 0.910 696 S HN 0.288 nan 8.310 nan 0.000 0.471 697 K N 0.680 121.041 120.400 -0.065 0.000 2.356 697 K HA 0.627 4.951 4.320 0.007 0.000 0.195 697 K C 0.590 177.111 176.600 -0.132 0.000 1.037 697 K CA 0.994 57.210 56.287 -0.118 0.000 1.014 697 K CB 0.549 32.884 32.500 -0.275 0.000 0.815 697 K HN 1.054 nan 8.250 nan 0.000 0.507 698 A N -1.230 121.517 122.820 -0.122 0.000 2.555 698 A HA 0.453 4.777 4.320 0.007 0.000 0.297 698 A C -0.039 177.496 177.584 -0.081 0.000 1.060 698 A CA -0.633 51.344 52.037 -0.099 0.000 0.710 698 A CB 1.231 20.160 19.000 -0.117 0.000 1.282 698 A HN 0.008 nan 8.150 nan 0.000 0.399 699 S N 0.645 116.301 115.700 -0.073 0.000 2.387 699 S HA 0.126 4.600 4.470 0.007 0.000 0.221 699 S C 0.717 175.272 174.600 -0.074 0.000 1.041 699 S CA 0.849 59.006 58.200 -0.071 0.000 0.959 699 S CB 0.005 63.160 63.200 -0.076 0.000 0.843 699 S HN 0.623 nan 8.310 nan 0.000 0.488 700 K N 1.061 121.403 120.400 -0.095 0.000 2.274 700 K HA 0.568 4.892 4.320 0.007 0.000 0.262 700 K C -1.390 175.240 176.600 0.050 0.000 0.961 700 K CA -0.144 56.090 56.287 -0.087 0.000 0.833 700 K CB 1.627 33.886 32.500 -0.401 0.000 1.102 700 K HN 0.129 nan 8.250 nan 0.000 0.436 701 I N 3.894 124.575 120.570 0.184 0.000 2.436 701 I HA 0.228 4.402 4.170 0.007 0.000 0.289 701 I C -1.003 175.196 176.117 0.136 0.000 1.010 701 I CA -1.118 60.236 61.300 0.090 0.000 1.098 701 I CB 1.689 39.642 38.000 -0.078 0.000 1.266 701 I HN 0.347 nan 8.210 nan 0.000 0.434 702 L N 8.347 129.626 121.223 0.094 0.000 2.275 702 L HA 0.588 4.931 4.340 0.007 0.000 0.288 702 L C -0.883 175.938 176.870 -0.082 0.000 1.046 702 L CA 0.128 54.953 54.840 -0.025 0.000 0.805 702 L CB 0.799 42.867 42.059 0.015 0.000 1.193 702 L HN 0.392 nan 8.230 nan 0.000 0.426 703 I N 6.208 126.715 120.570 -0.105 0.000 2.355 703 I HA 0.356 4.530 4.170 0.007 0.000 0.288 703 I C -0.753 175.297 176.117 -0.111 0.000 0.999 703 I CA -0.797 60.469 61.300 -0.057 0.000 1.163 703 I CB 1.655 39.690 38.000 0.058 0.000 1.316 703 I HN 0.295 nan 8.210 nan 0.000 0.454 704 V N 5.204 125.029 119.914 -0.150 0.000 2.435 704 V HA 0.314 4.438 4.120 0.007 0.000 0.290 704 V C -0.315 175.654 176.094 -0.209 0.000 1.030 704 V CA -0.405 61.782 62.300 -0.189 0.000 0.881 704 V CB 1.902 33.664 31.823 -0.103 0.000 0.983 704 V HN 0.635 nan 8.190 nan 0.000 0.445 705 D N 4.608 124.914 120.400 -0.156 0.000 2.446 705 D HA 0.206 4.850 4.640 0.007 0.000 0.251 705 D C 0.002 176.387 176.300 0.141 0.000 1.137 705 D CA -0.630 53.329 54.000 -0.068 0.000 0.890 705 D CB 1.116 41.979 40.800 0.106 0.000 1.071 705 D HN 0.614 nan 8.370 nan 0.000 0.528 706 W N 3.199 124.610 121.300 0.186 0.000 3.325 706 W HA 0.372 5.036 4.660 0.007 0.000 0.370 706 W C 0.061 176.784 176.519 0.339 0.000 1.169 706 W CA -1.082 56.471 57.345 0.347 0.000 1.874 706 W CB -0.607 29.127 29.460 0.457 0.000 1.076 706 W HN 0.093 nan 8.180 nan 0.000 0.684 707 D N 1.214 121.872 120.400 0.430 0.000 2.382 707 D HA -0.081 4.563 4.640 0.007 0.000 0.245 707 D C 1.280 177.855 176.300 0.460 0.000 1.120 707 D CA 0.094 54.298 54.000 0.341 0.000 0.890 707 D CB 2.541 43.378 40.800 0.062 0.000 1.201 707 D HN 0.012 nan 8.370 nan 0.000 0.433 708 V N 4.022 124.148 119.914 0.352 0.000 2.720 708 V HA -0.190 3.934 4.120 0.007 0.000 0.256 708 V C 0.205 176.480 176.094 0.301 0.000 1.082 708 V CA 1.610 64.056 62.300 0.244 0.000 1.101 708 V CB -0.637 31.147 31.823 -0.064 0.000 0.693 708 V HN 0.497 nan 8.190 nan 0.000 0.479 709 H N -1.195 118.234 119.070 0.599 0.000 2.483 709 H HA 0.444 5.004 4.556 0.007 0.000 0.338 709 H C -0.067 175.537 175.328 0.458 0.000 1.152 709 H CA -0.555 55.855 56.048 0.604 0.000 1.264 709 H CB 0.552 30.707 29.762 0.656 0.000 1.510 709 H HN 0.387 nan 8.280 nan 0.000 0.530 710 H N 0.910 120.099 119.070 0.198 0.000 2.929 710 H HA 0.151 4.711 4.556 0.007 0.000 0.317 710 H C 0.599 175.859 175.328 -0.113 0.000 1.031 710 H CA -0.197 55.705 56.048 -0.244 0.000 1.466 710 H CB 0.497 29.900 29.762 -0.598 0.000 1.482 710 H HN 0.867 nan 8.280 nan 0.000 0.561 711 G N 4.214 112.716 108.800 -0.497 0.000 2.916 711 G HA2 -0.064 3.900 3.960 0.007 0.000 0.280 711 G HA3 -0.064 3.900 3.960 0.007 0.000 0.280 711 G C 0.784 175.197 174.900 -0.812 0.000 0.758 711 G CA -0.099 44.606 45.100 -0.660 0.000 1.993 711 G HN 0.983 nan 8.290 nan 0.000 0.564 712 N N 1.094 119.405 118.700 -0.648 0.000 2.149 712 N HA -0.110 4.634 4.740 0.007 0.000 0.188 712 N C 2.113 177.443 175.510 -0.300 0.000 1.019 712 N CA 1.307 54.132 53.050 -0.376 0.000 0.857 712 N CB -0.017 38.392 38.487 -0.130 0.000 0.997 712 N HN 0.326 nan 8.380 nan 0.000 0.426 713 G N -0.280 108.354 108.800 -0.276 0.000 2.403 713 G HA2 -0.168 3.796 3.960 0.007 0.000 0.216 713 G HA3 -0.168 3.796 3.960 0.007 0.000 0.216 713 G C 1.518 176.254 174.900 -0.274 0.000 1.154 713 G CA 1.108 46.077 45.100 -0.217 0.000 0.784 713 G HN 0.349 nan 8.290 nan 0.000 0.538 714 T N 0.475 114.832 114.554 -0.328 0.000 2.737 714 T HA -0.147 4.207 4.350 0.007 0.000 0.265 714 T C 2.244 176.664 174.700 -0.466 0.000 1.038 714 T CA 1.505 63.395 62.100 -0.350 0.000 1.144 714 T CB -0.275 68.342 68.868 -0.418 0.000 0.866 714 T HN 0.427 nan 8.240 nan 0.000 0.434 715 Q N 0.857 120.256 119.800 -0.668 0.000 2.045 715 Q HA -0.264 4.080 4.340 0.007 0.000 0.206 715 Q C 2.480 178.436 176.000 -0.074 0.000 0.991 715 Q CA 1.833 57.450 55.803 -0.310 0.000 0.851 715 Q CB -0.185 28.535 28.738 -0.030 0.000 0.911 715 Q HN 0.613 nan 8.270 nan 0.000 0.418 716 Q N -0.706 118.983 119.800 -0.186 0.000 2.046 716 Q HA -0.153 4.191 4.340 0.007 0.000 0.200 716 Q C 1.896 177.778 176.000 -0.196 0.000 0.975 716 Q CA 2.022 57.707 55.803 -0.197 0.000 0.836 716 Q CB -0.107 28.503 28.738 -0.214 0.000 0.896 716 Q HN 0.446 nan 8.270 nan 0.000 0.428 717 T N 0.444 114.795 114.554 -0.338 0.000 2.665 717 T HA -0.163 4.191 4.350 0.007 0.000 0.268 717 T C 0.839 175.191 174.700 -0.579 0.000 1.035 717 T CA 1.643 63.392 62.100 -0.584 0.000 1.151 717 T CB -0.231 68.053 68.868 -0.974 0.000 0.862 717 T HN 0.285 nan 8.240 nan 0.000 0.438 718 F N -0.924 119.000 119.950 -0.044 0.000 2.639 718 F HA 0.397 4.928 4.527 0.007 0.000 0.302 718 F C 1.370 177.198 175.800 0.048 0.000 1.097 718 F CA -1.507 56.486 58.000 -0.013 0.000 1.294 718 F CB -0.396 38.584 39.000 -0.032 0.000 1.027 718 F HN 0.036 nan 8.300 nan 0.000 0.550 719 Y N 1.402 121.728 120.300 0.044 0.000 2.207 719 Y HA -0.227 4.327 4.550 0.007 0.000 0.287 719 Y C 1.852 177.784 175.900 0.053 0.000 1.156 719 Y CA 1.949 60.078 58.100 0.047 0.000 1.182 719 Y CB -0.111 38.345 38.460 -0.006 0.000 0.979 719 Y HN 0.154 nan 8.280 nan 0.000 0.521 720 Q N -0.644 119.202 119.800 0.077 0.000 2.247 720 Q HA 0.047 4.391 4.340 0.007 0.000 0.204 720 Q C -0.492 175.506 176.000 -0.003 0.000 0.872 720 Q CA 0.037 55.845 55.803 0.009 0.000 0.951 720 Q CB 0.451 29.206 28.738 0.029 0.000 1.099 720 Q HN 0.216 nan 8.270 nan 0.000 0.501 721 D N 1.245 121.658 120.400 0.021 0.000 2.414 721 D HA 0.120 4.764 4.640 0.007 0.000 0.232 721 D C -1.870 174.335 176.300 -0.157 0.000 1.070 721 D CA -2.276 51.718 54.000 -0.010 0.000 0.839 721 D CB 1.651 42.517 40.800 0.109 0.000 1.079 721 D HN -0.097 nan 8.370 nan 0.000 0.521 722 P HA -0.022 nan 4.420 nan 0.000 0.241 722 P C 0.621 177.540 177.300 -0.636 0.000 1.191 722 P CA 0.282 62.804 63.100 -0.964 0.000 0.771 722 P CB 0.198 31.403 31.700 -0.825 0.000 0.929 723 S N -1.589 113.972 115.700 -0.232 0.000 2.575 723 S HA 0.174 4.648 4.470 0.007 0.000 0.215 723 S C 0.566 175.227 174.600 0.102 0.000 0.966 723 S CA -0.290 57.888 58.200 -0.038 0.000 0.911 723 S CB -0.492 62.676 63.200 -0.054 0.000 0.780 723 S HN -0.110 nan 8.310 nan 0.000 0.514 724 V N 2.386 122.281 119.914 -0.033 0.000 2.483 724 V HA 0.541 4.665 4.120 0.007 0.000 0.297 724 V C -0.909 175.066 176.094 -0.198 0.000 1.027 724 V CA -0.855 61.360 62.300 -0.142 0.000 0.855 724 V CB 1.598 33.169 31.823 -0.420 0.000 0.995 724 V HN 0.434 nan 8.190 nan 0.000 0.424 725 L N 6.042 127.019 121.223 -0.409 0.000 2.287 725 L HA 0.574 4.918 4.340 0.007 0.000 0.287 725 L C -1.151 175.604 176.870 -0.191 0.000 1.022 725 L CA -0.311 54.271 54.840 -0.430 0.000 0.814 725 L CB 0.998 42.430 42.059 -1.046 0.000 1.217 725 L HN 0.648 nan 8.230 nan 0.000 0.420 726 Y N 6.244 126.444 120.300 -0.167 0.000 2.328 726 Y HA 0.684 5.238 4.550 0.006 0.000 0.337 726 Y C -0.932 174.909 175.900 -0.098 0.000 0.966 726 Y CA -1.074 56.967 58.100 -0.098 0.000 1.136 726 Y CB 0.958 39.434 38.460 0.026 0.000 1.170 726 Y HN 0.544 nan 8.280 nan 0.000 0.470 727 I N 5.501 125.672 120.570 -0.665 0.000 2.418 727 I HA 0.294 4.468 4.170 0.007 0.000 0.287 727 I C -0.554 175.133 176.117 -0.716 0.000 1.008 727 I CA -0.716 60.222 61.300 -0.602 0.000 1.104 727 I CB 1.814 39.540 38.000 -0.457 0.000 1.264 727 I HN 0.504 nan 8.210 nan 0.000 0.438 728 S N 6.828 122.197 115.700 -0.552 0.000 2.454 728 S HA 0.720 5.194 4.470 0.007 0.000 0.306 728 S C -0.783 173.824 174.600 0.011 0.000 1.100 728 S CA -0.526 57.562 58.200 -0.187 0.000 1.087 728 S CB 0.781 64.059 63.200 0.130 0.000 1.019 728 S HN 0.379 nan 8.310 nan 0.000 0.480 729 L N 6.199 127.489 121.223 0.111 0.000 2.282 729 L HA 0.642 4.986 4.340 0.007 0.000 0.288 729 L C -0.200 176.867 176.870 0.328 0.000 1.033 729 L CA -0.232 54.622 54.840 0.023 0.000 0.807 729 L CB 0.959 43.121 42.059 0.171 0.000 1.209 729 L HN 0.855 nan 8.230 nan 0.000 0.423 730 H N -0.038 119.136 119.070 0.174 0.000 3.068 730 H HA 0.479 5.039 4.556 0.007 0.000 0.342 730 H C -0.845 174.766 175.328 0.473 0.000 1.284 730 H CA -1.193 55.094 56.048 0.398 0.000 1.181 730 H CB 0.861 30.865 29.762 0.403 0.000 1.898 730 H HN 0.481 nan 8.280 nan 0.000 0.540 731 R N 1.699 122.485 120.500 0.477 0.000 2.484 731 R HA 0.020 4.364 4.340 0.007 0.000 0.293 731 R C -0.195 176.384 176.300 0.466 0.000 1.023 731 R CA 0.274 56.548 56.100 0.290 0.000 1.037 731 R CB 0.147 30.151 30.300 -0.493 0.000 0.951 731 R HN 0.968 nan 8.270 nan 0.000 0.418 732 H N 2.664 121.908 119.070 0.290 0.000 2.735 732 H HA 0.019 4.579 4.556 0.007 0.000 0.250 732 H C -0.396 175.077 175.328 0.241 0.000 0.948 732 H CA 0.088 56.325 56.048 0.316 0.000 1.137 732 H CB 0.840 30.725 29.762 0.205 0.000 1.440 732 H HN 0.758 nan 8.280 nan 0.000 0.444 733 D N 2.796 123.310 120.400 0.189 0.000 2.755 733 D HA -0.187 4.457 4.640 0.007 0.000 0.227 733 D C -0.392 175.904 176.300 -0.008 0.000 1.211 733 D CA 1.431 55.492 54.000 0.102 0.000 0.663 733 D CB -1.264 39.589 40.800 0.088 0.000 0.983 733 D HN 0.624 nan 8.370 nan 0.000 0.407 734 D N -1.927 118.445 120.400 -0.046 0.000 3.012 734 D HA -0.208 4.436 4.640 0.007 0.000 0.222 734 D C 1.160 177.328 176.300 -0.219 0.000 1.167 734 D CA 1.652 55.612 54.000 -0.067 0.000 0.854 734 D CB -1.392 39.428 40.800 0.034 0.000 1.107 734 D HN 0.821 nan 8.370 nan 0.000 0.421 735 G N -0.394 108.067 108.800 -0.564 0.000 2.154 735 G HA2 -0.267 3.697 3.960 0.007 0.000 0.186 735 G HA3 -0.267 3.697 3.960 0.007 0.000 0.186 735 G C 0.684 175.506 174.900 -0.130 0.000 1.000 735 G CA 0.249 45.128 45.100 -0.369 0.000 0.664 735 G HN 0.318 nan 8.290 nan 0.000 0.513 736 N N -0.680 117.987 118.700 -0.054 0.000 2.282 736 N HA 0.267 5.011 4.740 0.007 0.000 0.185 736 N C 0.078 175.706 175.510 0.196 0.000 1.099 736 N CA 0.000 53.091 53.050 0.068 0.000 0.878 736 N CB 0.295 38.833 38.487 0.086 0.000 0.993 736 N HN 0.400 nan 8.380 nan 0.000 0.481 737 F N 0.516 120.492 119.950 0.043 0.000 2.425 737 F HA 0.386 4.917 4.527 0.006 0.000 0.331 737 F C 0.036 175.959 175.800 0.205 0.000 1.085 737 F CA -1.760 56.330 58.000 0.150 0.000 1.028 737 F CB 0.667 39.767 39.000 0.168 0.000 1.177 737 F HN -0.162 nan 8.300 nan 0.000 0.487 738 F N 7.428 127.108 119.950 -0.450 0.000 2.607 738 F HA 0.227 4.758 4.527 0.006 0.000 0.374 738 F C -1.417 174.358 175.800 -0.041 0.000 1.104 738 F CA -1.333 56.495 58.000 -0.287 0.000 1.296 738 F CB 0.758 39.490 39.000 -0.448 0.000 1.085 738 F HN 0.343 nan 8.300 nan 0.000 0.584 739 P HA 0.171 nan 4.420 nan 0.000 0.257 739 P C 0.628 177.612 177.300 -0.527 0.000 1.281 739 P CA 1.079 63.350 63.100 -1.381 0.000 0.826 739 P CB 0.393 31.323 31.700 -1.283 0.000 1.237 740 G N 0.257 108.945 108.800 -0.187 0.000 2.176 740 G HA2 -0.229 3.735 3.960 0.007 0.000 0.253 740 G HA3 -0.229 3.735 3.960 0.007 0.000 0.253 740 G C 0.307 175.216 174.900 0.016 0.000 0.979 740 G CA 0.316 45.376 45.100 -0.065 0.000 0.641 740 G HN 0.599 nan 8.290 nan 0.000 0.530 741 S N -0.944 114.772 115.700 0.026 0.000 2.745 741 S HA 0.762 5.236 4.470 0.007 0.000 0.292 741 S C 1.138 175.631 174.600 -0.177 0.000 1.133 741 S CA 0.204 58.409 58.200 0.009 0.000 0.998 741 S CB 1.892 65.131 63.200 0.066 0.000 1.087 741 S HN 2.187 nan 8.310 nan 0.000 0.551 742 G N -0.589 107.917 108.800 -0.489 0.000 2.325 742 G HA2 0.227 4.191 3.960 0.007 0.000 0.248 742 G HA3 0.227 4.191 3.960 0.007 0.000 0.248 742 G C 0.120 174.741 174.900 -0.465 0.000 1.108 742 G CA -0.315 44.206 45.100 -0.965 0.000 0.881 742 G HN 1.353 nan 8.290 nan 0.000 0.494 743 A N -0.525 122.071 122.820 -0.373 0.000 2.371 743 A HA 0.738 5.062 4.320 0.007 0.000 0.257 743 A C 1.753 179.217 177.584 -0.200 0.000 1.089 743 A CA 0.427 52.199 52.037 -0.442 0.000 0.794 743 A CB 0.866 19.809 19.000 -0.096 0.000 1.029 743 A HN 1.163 nan 8.150 nan 0.000 0.488 744 V N 1.704 121.509 119.914 -0.181 0.000 2.363 744 V HA -0.310 3.814 4.120 0.007 0.000 0.254 744 V C 1.752 177.850 176.094 0.006 0.000 1.074 744 V CA 2.765 65.024 62.300 -0.068 0.000 1.069 744 V CB -1.062 30.726 31.823 -0.058 0.000 0.659 744 V HN 0.964 nan 8.190 nan 0.000 0.455 745 D N -0.607 119.793 120.400 0.000 0.000 2.310 745 D HA -0.070 4.574 4.640 0.007 0.000 0.212 745 D C 0.919 177.250 176.300 0.051 0.000 0.965 745 D CA 0.514 54.526 54.000 0.020 0.000 0.879 745 D CB -0.147 40.668 40.800 0.025 0.000 0.921 745 D HN 0.568 nan 8.370 nan 0.000 0.510 746 E N 0.737 120.985 120.200 0.081 0.000 1.932 746 E HA 0.098 4.452 4.350 0.007 0.000 0.275 746 E C 0.826 177.554 176.600 0.213 0.000 1.159 746 E CA -0.241 56.271 56.400 0.185 0.000 0.905 746 E CB 1.067 30.873 29.700 0.175 0.000 1.059 746 E HN 0.141 nan 8.360 nan 0.000 0.400 747 V N 0.688 120.656 119.914 0.091 0.000 3.650 747 V HA 0.399 4.523 4.120 0.007 0.000 0.271 747 V C 0.794 176.719 176.094 -0.281 0.000 1.281 747 V CA 0.424 62.680 62.300 -0.074 0.000 1.120 747 V CB -0.431 31.229 31.823 -0.271 0.000 0.856 747 V HN 0.670 nan 8.190 nan 0.000 0.443 748 G N -0.539 107.855 108.800 -0.677 0.000 2.603 748 G HA2 0.500 4.464 3.960 0.007 0.000 0.686 748 G HA3 0.500 4.464 3.960 0.007 0.000 0.686 748 G C -0.566 173.894 174.900 -0.733 0.000 1.286 748 G CA -0.192 44.162 45.100 -1.243 0.000 0.871 748 G HN 1.781 nan 8.290 nan 0.000 0.568 749 A N -0.884 121.641 122.820 -0.492 0.000 2.594 749 A HA 1.231 5.555 4.320 0.007 0.000 0.291 749 A C 1.323 178.867 177.584 -0.066 0.000 1.105 749 A CA 1.322 53.278 52.037 -0.135 0.000 0.694 749 A CB 0.960 19.996 19.000 0.060 0.000 1.291 749 A HN 3.085 nan 8.150 nan 0.000 0.410 750 G N 0.357 109.147 108.800 -0.017 0.000 2.574 750 G HA2 -0.197 3.767 3.960 0.007 0.000 0.286 750 G HA3 -0.197 3.767 3.960 0.007 0.000 0.286 750 G C 1.126 176.025 174.900 -0.001 0.000 1.212 750 G CA 0.801 45.899 45.100 -0.003 0.000 0.979 750 G HN 1.712 nan 8.290 nan 0.000 0.557 751 S N 1.131 116.831 115.700 0.000 0.000 2.555 751 S HA 0.190 4.664 4.470 0.007 0.000 0.230 751 S C 2.027 176.648 174.600 0.035 0.000 0.978 751 S CA 1.473 59.680 58.200 0.012 0.000 0.934 751 S CB -0.035 63.154 63.200 -0.017 0.000 0.766 751 S HN 1.510 nan 8.310 nan 0.000 0.533 752 G N 0.589 109.399 108.800 0.016 0.000 3.088 752 G HA2 0.125 4.089 3.960 0.007 0.000 0.217 752 G HA3 0.125 4.089 3.960 0.007 0.000 0.217 752 G C 0.041 174.997 174.900 0.093 0.000 1.159 752 G CA -0.393 44.748 45.100 0.070 0.000 0.760 752 G HN 0.397 nan 8.290 nan 0.000 0.550 753 E N 0.229 120.400 120.200 -0.048 0.000 2.480 753 E HA 0.350 4.704 4.350 0.007 0.000 0.258 753 E C 1.414 177.588 176.600 -0.710 0.000 0.984 753 E CA 0.796 56.996 56.400 -0.332 0.000 0.930 753 E CB 0.208 29.780 29.700 -0.212 0.000 0.936 753 E HN 0.269 nan 8.360 nan 0.000 0.466 754 G N 3.721 111.901 108.800 -1.032 0.000 2.217 754 G HA2 -0.296 3.668 3.960 0.007 0.000 0.246 754 G HA3 -0.296 3.668 3.960 0.007 0.000 0.246 754 G C 0.394 175.090 174.900 -0.340 0.000 0.990 754 G CA 0.087 44.570 45.100 -1.029 0.000 0.627 754 G HN 0.577 nan 8.290 nan 0.000 0.522 755 F N 1.662 121.575 119.950 -0.062 0.000 2.639 755 F HA 0.405 4.936 4.527 0.007 0.000 0.300 755 F C 0.997 176.802 175.800 0.009 0.000 1.109 755 F CA -0.140 57.884 58.000 0.040 0.000 1.335 755 F CB 0.550 39.530 39.000 -0.033 0.000 1.014 755 F HN 0.152 nan 8.300 nan 0.000 0.537 756 N N 1.109 119.900 118.700 0.152 0.000 2.448 756 N HA 0.347 5.091 4.740 0.007 0.000 0.279 756 N C -1.755 173.852 175.510 0.161 0.000 1.025 756 N CA -0.026 53.143 53.050 0.198 0.000 0.898 756 N CB 1.986 40.599 38.487 0.209 0.000 1.303 756 N HN -0.168 nan 8.380 nan 0.000 0.495 757 V N 3.640 123.545 119.914 -0.015 0.000 2.350 757 V HA 0.380 4.504 4.120 0.007 0.000 0.285 757 V C -0.323 175.689 176.094 -0.136 0.000 1.014 757 V CA -0.964 61.200 62.300 -0.228 0.000 0.831 757 V CB 1.191 32.671 31.823 -0.572 0.000 1.000 757 V HN 0.569 nan 8.190 nan 0.000 0.433 758 N N 3.465 122.146 118.700 -0.031 0.000 2.546 758 N HA 0.296 5.040 4.740 0.007 0.000 0.238 758 N C -0.365 175.000 175.510 -0.242 0.000 0.984 758 N CA -0.248 52.794 53.050 -0.013 0.000 0.935 758 N CB 2.056 40.591 38.487 0.081 0.000 1.122 758 N HN 0.438 nan 8.380 nan 0.000 0.510 759 V N 1.919 121.593 119.914 -0.400 0.000 2.287 759 V HA 0.208 4.332 4.120 0.007 0.000 0.246 759 V C 0.723 176.248 176.094 -0.949 0.000 1.165 759 V CA -0.652 61.239 62.300 -0.682 0.000 1.088 759 V CB -0.481 30.867 31.823 -0.791 0.000 1.242 759 V HN 0.582 nan 8.190 nan 0.000 0.497 760 A N 5.430 127.809 122.820 -0.736 0.000 2.391 760 A HA 0.463 4.787 4.320 0.007 0.000 0.316 760 A C -0.342 177.078 177.584 -0.275 0.000 1.381 760 A CA -0.580 51.052 52.037 -0.675 0.000 0.998 760 A CB -0.085 18.596 19.000 -0.532 0.000 1.147 760 A HN 0.816 nan 8.150 nan 0.000 0.545 761 W N 2.672 123.920 121.300 -0.087 0.000 2.469 761 W HA 0.412 5.076 4.660 0.006 0.000 0.321 761 W C 0.700 177.275 176.519 0.093 0.000 1.415 761 W CA 0.015 57.374 57.345 0.023 0.000 1.308 761 W CB 0.692 30.219 29.460 0.112 0.000 1.368 761 W HN 0.801 nan 8.180 nan 0.000 0.546 762 A N 2.563 125.579 122.820 0.327 0.000 2.269 762 A HA 0.826 5.150 4.320 0.007 0.000 0.319 762 A C 1.006 178.693 177.584 0.172 0.000 1.110 762 A CA 0.099 52.273 52.037 0.227 0.000 0.847 762 A CB 1.034 20.142 19.000 0.179 0.000 1.161 762 A HN 1.336 nan 8.150 nan 0.000 0.497 763 G N -1.025 107.849 108.800 0.123 0.000 2.179 763 G HA2 0.369 4.333 3.960 0.007 0.000 0.220 763 G HA3 0.369 4.333 3.960 0.007 0.000 0.220 763 G C 1.593 176.533 174.900 0.066 0.000 0.990 763 G CA 0.635 45.784 45.100 0.082 0.000 0.646 763 G HN 3.063 nan 8.290 nan 0.000 0.517 764 G N -1.042 107.808 108.800 0.082 0.000 2.548 764 G HA2 0.002 3.966 3.960 0.007 0.000 0.208 764 G HA3 0.002 3.966 3.960 0.007 0.000 0.208 764 G C 0.586 175.530 174.900 0.073 0.000 1.308 764 G CA -0.042 45.102 45.100 0.073 0.000 0.924 764 G HN 1.053 nan 8.290 nan 0.000 0.540 765 L N 0.094 121.363 121.223 0.076 0.000 2.567 765 L HA 0.290 4.634 4.340 0.007 0.000 0.225 765 L C 0.620 177.525 176.870 0.058 0.000 1.119 765 L CA 0.551 55.446 54.840 0.091 0.000 0.871 765 L CB 0.009 42.140 42.059 0.119 0.000 1.036 765 L HN 0.481 nan 8.230 nan 0.000 0.459 766 D N 0.975 121.394 120.400 0.031 0.000 2.492 766 D HA 0.318 4.962 4.640 0.007 0.000 0.248 766 D C -2.204 174.089 176.300 -0.011 0.000 1.101 766 D CA -1.768 52.239 54.000 0.013 0.000 0.840 766 D CB 2.038 42.852 40.800 0.023 0.000 1.209 766 D HN -0.149 nan 8.370 nan 0.000 0.524 767 P HA 0.275 nan 4.420 nan 0.000 0.273 767 P C -2.586 174.674 177.300 -0.067 0.000 1.250 767 P CA -1.297 61.773 63.100 -0.050 0.000 0.793 767 P CB -0.476 31.186 31.700 -0.062 0.000 1.011 768 P HA 0.041 nan 4.420 nan 0.000 0.263 768 P C -0.104 177.134 177.300 -0.103 0.000 1.195 768 P CA 0.507 63.590 63.100 -0.029 0.000 0.762 768 P CB 0.092 31.643 31.700 -0.248 0.000 0.799 769 M N 3.175 122.643 119.600 -0.220 0.000 2.143 769 M HA 0.410 4.894 4.480 0.007 0.000 0.348 769 M C 0.998 177.049 176.300 -0.416 0.000 1.375 769 M CA 0.486 55.410 55.300 -0.627 0.000 1.124 769 M CB 0.324 31.984 32.600 -1.566 0.000 1.669 769 M HN 0.579 nan 8.290 nan 0.000 0.469 770 G N 2.589 111.230 108.800 -0.265 0.000 2.753 770 G HA2 0.349 4.313 3.960 0.007 0.000 0.303 770 G HA3 0.349 4.313 3.960 0.007 0.000 0.303 770 G C -0.061 174.771 174.900 -0.114 0.000 1.242 770 G CA -0.460 44.560 45.100 -0.133 0.000 0.810 770 G HN 0.437 nan 8.290 nan 0.000 0.515 771 D N 0.498 120.833 120.400 -0.108 0.000 2.126 771 D HA -0.089 4.555 4.640 0.007 0.000 0.190 771 D C -0.367 175.797 176.300 -0.226 0.000 1.001 771 D CA 1.812 55.703 54.000 -0.182 0.000 0.841 771 D CB -1.236 39.519 40.800 -0.075 0.000 0.949 771 D HN 0.134 nan 8.370 nan 0.000 0.446 772 P HA -0.135 nan 4.420 nan 0.000 0.216 772 P C 1.240 178.469 177.300 -0.118 0.000 1.157 772 P CA 1.575 64.594 63.100 -0.134 0.000 0.880 772 P CB 0.013 31.668 31.700 -0.074 0.000 0.791 773 E N -1.827 118.291 120.200 -0.137 0.000 2.077 773 E HA -0.193 4.161 4.350 0.007 0.000 0.193 773 E C 1.987 178.552 176.600 -0.059 0.000 0.989 773 E CA 1.343 57.621 56.400 -0.203 0.000 0.800 773 E CB -1.155 28.208 29.700 -0.561 0.000 0.746 773 E HN 0.388 nan 8.360 nan 0.000 0.452 774 Y N 0.093 120.332 120.300 -0.102 0.000 2.263 774 Y HA -0.033 4.521 4.550 0.006 0.000 0.292 774 Y C 1.990 177.875 175.900 -0.026 0.000 1.130 774 Y CA 0.815 58.925 58.100 0.017 0.000 1.179 774 Y CB -0.213 38.141 38.460 -0.177 0.000 0.998 774 Y HN -0.008 nan 8.280 nan 0.000 0.532 775 L N -1.232 119.947 121.223 -0.073 0.000 2.093 775 L HA -0.170 4.174 4.340 0.007 0.000 0.208 775 L C 2.581 179.448 176.870 -0.006 0.000 1.085 775 L CA 1.118 55.872 54.840 -0.143 0.000 0.755 775 L CB -0.718 41.145 42.059 -0.328 0.000 0.904 775 L HN 0.163 nan 8.230 nan 0.000 0.435 776 A N -0.148 122.676 122.820 0.006 0.000 1.968 776 A HA -0.045 4.279 4.320 0.007 0.000 0.217 776 A C 2.512 180.137 177.584 0.068 0.000 1.169 776 A CA 1.368 53.425 52.037 0.034 0.000 0.638 776 A CB -0.563 18.453 19.000 0.027 0.000 0.812 776 A HN 0.361 nan 8.150 nan 0.000 0.446 777 A N -1.092 121.803 122.820 0.125 0.000 1.930 777 A HA 0.029 4.353 4.320 0.007 0.000 0.217 777 A C 1.900 179.497 177.584 0.022 0.000 1.175 777 A CA 1.389 53.462 52.037 0.060 0.000 0.627 777 A CB -0.675 18.361 19.000 0.060 0.000 0.815 777 A HN 0.421 nan 8.150 nan 0.000 0.443 778 F N 0.035 119.932 119.950 -0.088 0.000 2.102 778 F HA -0.107 4.424 4.527 0.006 0.000 0.298 778 F C 2.592 178.330 175.800 -0.102 0.000 1.105 778 F CA 1.715 59.656 58.000 -0.098 0.000 1.239 778 F CB -0.357 38.580 39.000 -0.104 0.000 0.991 778 F HN 0.113 nan 8.300 nan 0.000 0.474 779 R N -0.208 120.334 120.500 0.069 0.000 2.096 779 R HA -0.108 4.236 4.340 0.007 0.000 0.235 779 R C 2.126 178.403 176.300 -0.039 0.000 1.127 779 R CA 1.653 57.758 56.100 0.010 0.000 0.968 779 R CB -0.408 29.902 30.300 0.018 0.000 0.861 779 R HN 0.322 nan 8.270 nan 0.000 0.440 780 I N -0.783 119.756 120.570 -0.052 0.000 2.867 780 I HA -0.098 4.076 4.170 0.007 0.000 0.265 780 I C 1.615 177.652 176.117 -0.134 0.000 1.162 780 I CA 0.533 61.790 61.300 -0.072 0.000 1.471 780 I CB 0.414 38.385 38.000 -0.047 0.000 1.123 780 I HN -0.072 nan 8.210 nan 0.000 0.440 781 V N -0.892 118.903 119.914 -0.198 0.000 3.001 781 V HA 0.038 4.162 4.120 0.007 0.000 0.228 781 V C 2.025 177.881 176.094 -0.395 0.000 1.204 781 V CA 0.369 62.492 62.300 -0.295 0.000 1.247 781 V CB 0.391 32.024 31.823 -0.317 0.000 1.093 781 V HN 0.008 nan 8.190 nan 0.000 0.504 782 V N 0.251 119.884 119.914 -0.469 0.000 2.307 782 V HA -0.238 3.886 4.120 0.007 0.000 0.245 782 V C 2.549 178.344 176.094 -0.498 0.000 1.045 782 V CA 1.987 63.920 62.300 -0.612 0.000 1.024 782 V CB -0.566 30.619 31.823 -1.063 0.000 0.651 782 V HN 0.380 nan 8.190 nan 0.000 0.449 783 M N -0.791 118.570 119.600 -0.399 0.000 2.156 783 M HA 0.007 4.491 4.480 0.007 0.000 0.264 783 M C 0.060 176.249 176.300 -0.184 0.000 1.067 783 M CA 1.561 56.721 55.300 -0.234 0.000 1.131 783 M CB -2.426 30.108 32.600 -0.109 0.000 1.368 783 M HN 0.270 nan 8.290 nan 0.000 0.416 784 P HA -0.047 nan 4.420 nan 0.000 0.216 784 P C 1.820 178.992 177.300 -0.213 0.000 1.153 784 P CA 1.202 64.213 63.100 -0.149 0.000 0.848 784 P CB -0.105 31.520 31.700 -0.126 0.000 0.787 785 I N -0.396 119.941 120.570 -0.389 0.000 2.179 785 I HA -0.265 3.909 4.170 0.007 0.000 0.242 785 I C 2.367 178.206 176.117 -0.463 0.000 1.088 785 I CA 1.613 62.508 61.300 -0.675 0.000 1.357 785 I CB -0.936 36.401 38.000 -1.106 0.000 1.051 785 I HN -0.092 nan 8.210 nan 0.000 0.409 786 A N 0.733 123.360 122.820 -0.320 0.000 1.940 786 A HA -0.212 4.112 4.320 0.007 0.000 0.219 786 A C 2.419 180.013 177.584 0.017 0.000 1.176 786 A CA 1.519 53.479 52.037 -0.129 0.000 0.631 786 A CB -0.575 18.343 19.000 -0.137 0.000 0.814 786 A HN 0.322 nan 8.150 nan 0.000 0.446 787 R N -0.914 119.570 120.500 -0.026 0.000 2.075 787 R HA -0.140 4.204 4.340 0.007 0.000 0.232 787 R C 2.302 178.651 176.300 0.082 0.000 1.126 787 R CA 1.507 57.623 56.100 0.026 0.000 0.963 787 R CB -0.273 30.029 30.300 0.003 0.000 0.858 787 R HN 0.793 nan 8.270 nan 0.000 0.435 788 E N 0.038 120.299 120.200 0.102 0.000 2.077 788 E HA -0.216 4.138 4.350 0.007 0.000 0.193 788 E C 1.648 178.476 176.600 0.379 0.000 0.989 788 E CA 1.054 57.595 56.400 0.236 0.000 0.800 788 E CB -0.095 29.800 29.700 0.326 0.000 0.746 788 E HN 0.185 nan 8.360 nan 0.000 0.452 789 F N 1.313 121.400 119.950 0.229 0.000 2.134 789 F HA -0.055 4.476 4.527 0.007 0.000 0.299 789 F C 1.016 176.905 175.800 0.148 0.000 1.097 789 F CA 1.633 59.803 58.000 0.283 0.000 1.264 789 F CB -0.108 39.022 39.000 0.216 0.000 1.001 789 F HN -0.063 nan 8.300 nan 0.000 0.479 790 S N 0.853 116.633 115.700 0.133 0.000 3.578 790 S HA -0.116 4.358 4.470 0.007 0.000 0.449 790 S C -2.399 172.130 174.600 -0.117 0.000 0.853 790 S CA -0.009 58.188 58.200 -0.005 0.000 1.348 790 S CB -1.364 61.818 63.200 -0.030 0.000 0.907 790 S HN 0.269 nan 8.310 nan 0.000 0.627 791 P HA 0.311 nan 4.420 nan 0.000 0.272 791 P C 0.403 177.688 177.300 -0.026 0.000 1.230 791 P CA -0.202 62.905 63.100 0.013 0.000 0.788 791 P CB 0.486 32.293 31.700 0.179 0.000 0.949 792 D N 0.001 120.375 120.400 -0.043 0.000 2.333 792 D HA 0.138 4.782 4.640 0.007 0.000 0.208 792 D C 0.536 176.825 176.300 -0.017 0.000 0.984 792 D CA 0.813 54.791 54.000 -0.037 0.000 0.873 792 D CB 0.488 41.254 40.800 -0.057 0.000 0.935 792 D HN 0.214 nan 8.370 nan 0.000 0.521 793 L N 0.095 121.314 121.223 -0.006 0.000 2.556 793 L HA 0.318 4.662 4.340 0.007 0.000 0.257 793 L C -1.932 174.938 176.870 -0.000 0.000 0.955 793 L CA -0.632 54.202 54.840 -0.011 0.000 0.850 793 L CB 2.486 44.517 42.059 -0.047 0.000 1.398 793 L HN -0.379 nan 8.230 nan 0.000 0.412 794 V N 4.781 124.693 119.914 -0.002 0.000 2.448 794 V HA 0.522 4.646 4.120 0.007 0.000 0.295 794 V C -0.349 175.722 176.094 -0.039 0.000 1.025 794 V CA -0.424 61.869 62.300 -0.011 0.000 0.859 794 V CB 1.619 33.449 31.823 0.011 0.000 0.988 794 V HN 0.548 nan 8.190 nan 0.000 0.431 795 L N 4.875 126.058 121.223 -0.068 0.000 2.334 795 L HA 0.717 5.061 4.340 0.007 0.000 0.276 795 L C -0.687 176.097 176.870 -0.143 0.000 1.014 795 L CA -0.820 53.965 54.840 -0.092 0.000 0.815 795 L CB 2.166 44.177 42.059 -0.080 0.000 1.268 795 L HN 0.367 nan 8.230 nan 0.000 0.428 796 V N 1.215 120.999 119.914 -0.217 0.000 2.409 796 V HA 0.259 4.383 4.120 0.007 0.000 0.291 796 V C 0.124 175.962 176.094 -0.427 0.000 1.020 796 V CA -0.514 61.554 62.300 -0.387 0.000 0.848 796 V CB 1.614 33.084 31.823 -0.588 0.000 0.990 796 V HN 0.740 nan 8.190 nan 0.000 0.430 797 S N 4.090 119.551 115.700 -0.399 0.000 2.701 797 S HA 0.392 4.866 4.470 0.007 0.000 0.317 797 S C 0.656 174.879 174.600 -0.629 0.000 1.149 797 S CA -0.227 57.740 58.200 -0.388 0.000 1.052 797 S CB 0.228 63.282 63.200 -0.243 0.000 1.257 797 S HN 0.945 nan 8.310 nan 0.000 0.532 798 A N 3.884 126.300 122.820 -0.673 0.000 3.015 798 A HA 0.577 4.901 4.320 0.007 0.000 0.293 798 A C 0.846 177.950 177.584 -0.800 0.000 1.572 798 A CA -0.582 50.955 52.037 -0.835 0.000 1.274 798 A CB -0.352 18.302 19.000 -0.576 0.000 1.156 798 A HN 0.701 nan 8.150 nan 0.000 0.562 799 G N -0.586 107.881 108.800 -0.556 0.000 2.448 799 G HA2 0.509 4.473 3.960 0.007 0.000 0.285 799 G HA3 0.509 4.473 3.960 0.007 0.000 0.285 799 G C -0.281 174.344 174.900 -0.457 0.000 1.176 799 G CA -0.426 44.422 45.100 -0.419 0.000 0.852 799 G HN 0.511 nan 8.290 nan 0.000 0.530 800 F N -0.077 119.898 119.950 0.041 0.000 2.805 800 F HA 0.167 4.698 4.527 0.006 0.000 0.317 800 F C 0.878 176.624 175.800 -0.089 0.000 1.146 800 F CA -0.662 57.253 58.000 -0.141 0.000 1.265 800 F CB 1.055 39.923 39.000 -0.220 0.000 0.992 800 F HN 0.452 nan 8.300 nan 0.000 0.511 801 D N -0.121 120.268 120.400 -0.017 0.000 2.340 801 D HA 0.020 4.664 4.640 0.007 0.000 0.220 801 D C 1.782 177.963 176.300 -0.198 0.000 1.039 801 D CA 0.399 54.138 54.000 -0.435 0.000 0.866 801 D CB -0.130 40.587 40.800 -0.139 0.000 0.913 801 D HN 0.205 nan 8.370 nan 0.000 0.523 802 A N 0.259 123.154 122.820 0.125 0.000 2.169 802 A HA 0.473 4.797 4.320 0.007 0.000 0.212 802 A C 1.448 179.198 177.584 0.275 0.000 1.153 802 A CA 0.288 52.439 52.037 0.190 0.000 0.756 802 A CB -0.430 18.710 19.000 0.233 0.000 0.813 802 A HN 0.322 nan 8.150 nan 0.000 0.471 803 A N 0.346 123.414 122.820 0.413 0.000 2.448 803 A HA 0.374 4.698 4.320 0.007 0.000 0.239 803 A C 0.325 178.116 177.584 0.345 0.000 1.080 803 A CA -0.108 52.204 52.037 0.457 0.000 0.779 803 A CB -0.047 19.226 19.000 0.456 0.000 1.026 803 A HN 0.390 nan 8.150 nan 0.000 0.499 804 E N 0.053 120.387 120.200 0.223 0.000 2.415 804 E HA 0.387 4.741 4.350 0.007 0.000 0.260 804 E C 0.967 177.622 176.600 0.092 0.000 1.016 804 E CA 1.522 58.016 56.400 0.156 0.000 0.924 804 E CB -0.087 29.708 29.700 0.158 0.000 0.961 804 E HN 1.381 nan 8.360 nan 0.000 0.459 805 G N 4.122 112.938 108.800 0.027 0.000 2.485 805 G HA2 -0.172 3.792 3.960 0.007 0.000 0.181 805 G HA3 -0.172 3.792 3.960 0.007 0.000 0.181 805 G C -0.530 174.190 174.900 -0.300 0.000 0.999 805 G CA -0.200 44.813 45.100 -0.145 0.000 0.721 805 G HN 0.622 nan 8.290 nan 0.000 0.486 806 H N 2.442 121.524 119.070 0.020 0.000 2.623 806 H HA 0.495 5.055 4.556 0.007 0.000 0.299 806 H C -2.240 173.128 175.328 0.067 0.000 1.052 806 H CA -1.360 54.714 56.048 0.042 0.000 1.231 806 H CB 1.943 31.755 29.762 0.084 0.000 1.389 806 H HN 0.159 nan 8.280 nan 0.000 0.469 807 P HA 0.117 nan 4.420 nan 0.000 0.274 807 P C -0.237 177.170 177.300 0.177 0.000 1.231 807 P CA -0.549 62.635 63.100 0.141 0.000 0.790 807 P CB 0.917 32.690 31.700 0.121 0.000 0.951 808 A N 4.315 127.224 122.820 0.149 0.000 2.565 808 A HA 0.204 4.528 4.320 0.007 0.000 0.237 808 A C -1.559 176.136 177.584 0.186 0.000 1.053 808 A CA -0.350 51.786 52.037 0.165 0.000 0.755 808 A CB -1.315 17.764 19.000 0.131 0.000 0.980 808 A HN 0.454 nan 8.150 nan 0.000 0.506 809 P HA 0.274 nan 4.420 nan 0.000 0.209 809 P C -0.009 177.540 177.300 0.414 0.000 1.872 809 P CA -0.294 63.028 63.100 0.370 0.000 1.020 809 P CB 0.491 32.444 31.700 0.423 0.000 1.813 810 L N -0.305 121.139 121.223 0.368 0.000 2.509 810 L HA 0.324 4.668 4.340 0.007 0.000 0.222 810 L C 1.517 178.649 176.870 0.438 0.000 1.123 810 L CA 1.206 56.304 54.840 0.429 0.000 0.856 810 L CB -0.976 41.396 42.059 0.522 0.000 0.985 810 L HN 0.391 nan 8.230 nan 0.000 0.456 811 G N -1.971 107.041 108.800 0.353 0.000 2.684 811 G HA2 0.255 4.219 3.960 0.007 0.000 0.107 811 G HA3 0.255 4.219 3.960 0.007 0.000 0.107 811 G C 0.641 175.517 174.900 -0.041 0.000 1.201 811 G CA 0.337 45.499 45.100 0.103 0.000 1.113 811 G HN 0.277 nan 8.290 nan 0.000 0.356 812 G N -0.132 108.703 108.800 0.058 0.000 2.171 812 G HA2 -0.205 3.759 3.960 0.007 0.000 0.238 812 G HA3 -0.205 3.759 3.960 0.007 0.000 0.238 812 G C 0.021 174.947 174.900 0.043 0.000 1.039 812 G CA 0.724 45.845 45.100 0.035 0.000 0.759 812 G HN 0.970 nan 8.290 nan 0.000 0.501 813 Y N -1.536 118.562 120.300 -0.338 0.000 2.630 813 Y HA 0.652 5.206 4.550 0.007 0.000 0.337 813 Y C 1.101 176.669 175.900 -0.555 0.000 1.051 813 Y CA -1.354 56.503 58.100 -0.404 0.000 1.121 813 Y CB 1.759 40.121 38.460 -0.163 0.000 1.299 813 Y HN 0.207 nan 8.280 nan 0.000 0.498 814 H N 0.443 119.559 119.070 0.076 0.000 2.637 814 H HA 0.199 4.759 4.556 0.007 0.000 0.245 814 H C -0.819 174.491 175.328 -0.029 0.000 1.190 814 H CA -0.041 56.023 56.048 0.027 0.000 0.934 814 H CB 0.246 29.997 29.762 -0.018 0.000 1.950 814 H HN 0.183 nan 8.280 nan 0.000 0.614 815 V N 2.693 122.591 119.914 -0.027 0.000 2.572 815 V HA 0.031 4.155 4.120 0.007 0.000 0.291 815 V C 1.127 177.207 176.094 -0.024 0.000 1.039 815 V CA -0.109 62.064 62.300 -0.212 0.000 1.055 815 V CB 1.175 32.584 31.823 -0.690 0.000 0.969 815 V HN 0.485 nan 8.190 nan 0.000 0.482 816 S N 4.365 120.054 115.700 -0.019 0.000 2.632 816 S HA 0.558 5.032 4.470 0.007 0.000 0.271 816 S C 1.344 176.042 174.600 0.163 0.000 1.260 816 S CA -0.060 58.198 58.200 0.098 0.000 1.010 816 S CB 1.686 64.955 63.200 0.114 0.000 0.965 816 S HN 1.059 nan 8.310 nan 0.000 0.534 817 A N 2.123 125.057 122.820 0.190 0.000 1.917 817 A HA -0.143 4.181 4.320 0.007 0.000 0.219 817 A C 2.211 179.899 177.584 0.173 0.000 1.182 817 A CA 1.902 54.052 52.037 0.189 0.000 0.633 817 A CB -0.926 18.105 19.000 0.052 0.000 0.819 817 A HN 0.921 nan 8.150 nan 0.000 0.448 818 K N -1.026 119.456 120.400 0.137 0.000 2.057 818 K HA -0.141 4.183 4.320 0.007 0.000 0.206 818 K C 2.205 179.005 176.600 0.333 0.000 1.050 818 K CA 1.203 57.588 56.287 0.164 0.000 0.935 818 K CB -0.443 32.077 32.500 0.033 0.000 0.715 818 K HN 0.580 nan 8.250 nan 0.000 0.439 819 C N 0.595 120.091 119.300 0.326 0.000 2.386 819 C HA -0.182 4.282 4.460 0.007 0.000 0.279 819 C C 2.355 177.221 174.990 -0.207 0.000 1.208 819 C CA 0.997 60.028 59.018 0.020 0.000 1.747 819 C CB -1.235 26.350 27.740 -0.259 0.000 2.046 819 C HN 0.495 nan 8.230 nan 0.000 0.453 820 F N 1.439 121.275 119.950 -0.190 0.000 2.085 820 F HA -0.113 4.418 4.527 0.007 0.000 0.299 820 F C 2.574 178.280 175.800 -0.156 0.000 1.096 820 F CA 2.140 59.936 58.000 -0.339 0.000 1.227 820 F CB -1.355 37.545 39.000 -0.166 0.000 0.983 820 F HN 0.390 nan 8.300 nan 0.000 0.482 821 G N -2.459 106.463 108.800 0.204 0.000 2.471 821 G HA2 -0.284 3.680 3.960 0.007 0.000 0.219 821 G HA3 -0.284 3.680 3.960 0.007 0.000 0.219 821 G C 1.492 176.537 174.900 0.241 0.000 1.125 821 G CA 0.629 45.859 45.100 0.216 0.000 0.775 821 G HN 0.371 nan 8.290 nan 0.000 0.548 822 Y N 0.917 121.240 120.300 0.039 0.000 2.231 822 Y HA 0.163 4.716 4.550 0.006 0.000 0.294 822 Y C 2.847 178.689 175.900 -0.097 0.000 1.120 822 Y CA 0.726 58.836 58.100 0.016 0.000 1.141 822 Y CB -0.334 38.144 38.460 0.029 0.000 1.022 822 Y HN 0.118 nan 8.280 nan 0.000 0.523 823 M N -0.793 118.616 119.600 -0.317 0.000 2.089 823 M HA -0.303 4.181 4.480 0.007 0.000 0.257 823 M C 1.915 178.250 176.300 0.057 0.000 1.071 823 M CA 2.475 57.462 55.300 -0.521 0.000 1.096 823 M CB -0.833 31.194 32.600 -0.955 0.000 1.330 823 M HN 0.156 nan 8.290 nan 0.000 0.403 824 T N -0.225 114.467 114.554 0.229 0.000 2.708 824 T HA -0.237 4.117 4.350 0.007 0.000 0.266 824 T C 1.749 176.594 174.700 0.241 0.000 1.037 824 T CA 1.653 63.991 62.100 0.396 0.000 1.146 824 T CB -0.340 68.783 68.868 0.424 0.000 0.865 824 T HN 0.501 nan 8.240 nan 0.000 0.435 825 Q N 0.510 120.412 119.800 0.171 0.000 2.119 825 Q HA -0.136 4.208 4.340 0.007 0.000 0.201 825 Q C 2.288 178.335 176.000 0.078 0.000 0.972 825 Q CA 1.190 57.079 55.803 0.144 0.000 0.847 825 Q CB -0.085 28.778 28.738 0.208 0.000 0.903 825 Q HN 0.594 nan 8.270 nan 0.000 0.433 826 Q N -0.048 119.743 119.800 -0.016 0.000 2.167 826 Q HA -0.094 4.250 4.340 0.007 0.000 0.202 826 Q C 2.131 178.200 176.000 0.114 0.000 0.970 826 Q CA 0.963 56.761 55.803 -0.010 0.000 0.855 826 Q CB 0.095 28.796 28.738 -0.061 0.000 0.911 826 Q HN 0.439 nan 8.270 nan 0.000 0.438 827 L N -0.279 121.059 121.223 0.192 0.000 2.240 827 L HA -0.080 4.264 4.340 0.007 0.000 0.211 827 L C 2.179 179.126 176.870 0.127 0.000 1.106 827 L CA 0.579 55.531 54.840 0.186 0.000 0.793 827 L CB -0.164 42.047 42.059 0.253 0.000 0.927 827 L HN 0.297 nan 8.230 nan 0.000 0.446 828 M N -0.583 119.093 119.600 0.127 0.000 2.460 828 M HA -0.109 4.375 4.480 0.007 0.000 0.263 828 M C 1.410 177.762 176.300 0.087 0.000 1.071 828 M CA 0.936 56.299 55.300 0.105 0.000 1.096 828 M CB -0.340 32.326 32.600 0.110 0.000 1.408 828 M HN 0.205 nan 8.290 nan 0.000 0.463 829 N N 0.807 119.555 118.700 0.081 0.000 2.520 829 N HA 0.073 4.817 4.740 0.007 0.000 0.185 829 N C 0.321 175.867 175.510 0.059 0.000 1.068 829 N CA 0.722 53.812 53.050 0.067 0.000 0.911 829 N CB -0.064 38.458 38.487 0.058 0.000 0.961 829 N HN 0.346 nan 8.380 nan 0.000 0.446 830 L N -0.533 120.727 121.223 0.061 0.000 2.387 830 L HA 0.445 4.789 4.340 0.007 0.000 0.266 830 L C 1.011 177.912 176.870 0.051 0.000 1.059 830 L CA -0.744 54.128 54.840 0.052 0.000 0.801 830 L CB 0.950 43.040 42.059 0.051 0.000 1.223 830 L HN -0.033 nan 8.230 nan 0.000 0.456 831 A N 1.589 124.434 122.820 0.041 0.000 2.832 831 A HA -0.117 4.207 4.320 0.007 0.000 0.280 831 A C 1.240 178.851 177.584 0.044 0.000 1.464 831 A CA 0.867 52.925 52.037 0.034 0.000 0.804 831 A CB -2.264 16.756 19.000 0.034 0.000 1.020 831 A HN 1.731 nan 8.150 nan 0.000 0.563 832 G N -2.141 106.688 108.800 0.050 0.000 2.233 832 G HA2 0.195 4.159 3.960 0.007 0.000 0.270 832 G HA3 0.195 4.159 3.960 0.007 0.000 0.270 832 G C 1.293 176.249 174.900 0.093 0.000 1.011 832 G CA 1.058 46.199 45.100 0.068 0.000 0.762 832 G HN 2.930 nan 8.290 nan 0.000 0.511 833 G N -1.764 107.084 108.800 0.081 0.000 2.162 833 G HA2 0.137 4.101 3.960 0.007 0.000 0.260 833 G HA3 0.137 4.101 3.960 0.007 0.000 0.260 833 G C 0.748 175.691 174.900 0.072 0.000 0.976 833 G CA 1.176 46.326 45.100 0.083 0.000 0.655 833 G HN 2.308 nan 8.290 nan 0.000 0.533 834 A N 0.185 123.046 122.820 0.067 0.000 2.655 834 A HA 0.622 4.946 4.320 0.007 0.000 0.297 834 A C 0.276 177.881 177.584 0.034 0.000 1.461 834 A CA 0.490 52.557 52.037 0.050 0.000 1.146 834 A CB 0.297 19.322 19.000 0.042 0.000 1.108 834 A HN 1.143 nan 8.150 nan 0.000 0.550 835 V N 3.200 123.135 119.914 0.036 0.000 2.709 835 V HA 0.481 4.605 4.120 0.007 0.000 0.308 835 V C -0.558 175.554 176.094 0.029 0.000 1.062 835 V CA -0.519 61.802 62.300 0.036 0.000 0.901 835 V CB 2.136 34.000 31.823 0.069 0.000 1.003 835 V HN 0.485 nan 8.190 nan 0.000 0.425 836 V N 5.570 125.483 119.914 -0.002 0.000 2.482 836 V HA 0.494 4.618 4.120 0.007 0.000 0.295 836 V C -0.392 175.652 176.094 -0.084 0.000 1.026 836 V CA -0.495 61.796 62.300 -0.016 0.000 0.856 836 V CB 1.749 33.562 31.823 -0.017 0.000 1.001 836 V HN 0.625 nan 8.190 nan 0.000 0.424 837 L N 3.872 125.024 121.223 -0.118 0.000 2.325 837 L HA 0.918 5.262 4.340 0.007 0.000 0.279 837 L C 0.257 176.862 176.870 -0.442 0.000 1.054 837 L CA -0.447 54.206 54.840 -0.311 0.000 0.804 837 L CB 1.702 43.552 42.059 -0.348 0.000 1.200 837 L HN 0.744 nan 8.230 nan 0.000 0.436 838 A N 3.479 126.038 122.820 -0.435 0.000 2.393 838 A HA 0.540 4.864 4.320 0.007 0.000 0.306 838 A C -0.832 176.524 177.584 -0.380 0.000 1.050 838 A CA -0.552 51.276 52.037 -0.349 0.000 0.724 838 A CB 1.689 20.581 19.000 -0.181 0.000 1.248 838 A HN 0.714 nan 8.150 nan 0.000 0.424 839 L N 2.409 123.467 121.223 -0.274 0.000 2.410 839 L HA 0.232 4.576 4.340 0.007 0.000 0.273 839 L C 0.351 177.131 176.870 -0.150 0.000 1.152 839 L CA 0.130 54.871 54.840 -0.166 0.000 0.855 839 L CB 0.627 42.731 42.059 0.075 0.000 1.129 839 L HN 0.899 nan 8.230 nan 0.000 0.463 840 E N 3.132 123.202 120.200 -0.217 0.000 3.770 840 E HA 0.303 4.657 4.350 0.007 0.000 0.331 840 E C 0.274 176.845 176.600 -0.048 0.000 0.714 840 E CA -0.127 56.164 56.400 -0.182 0.000 1.547 840 E CB -0.234 29.198 29.700 -0.446 0.000 2.420 840 E HN 0.725 nan 8.360 nan 0.000 0.501 841 G N -0.846 107.949 108.800 -0.008 0.000 2.510 841 G HA2 0.456 4.420 3.960 0.007 0.000 0.280 841 G HA3 0.456 4.420 3.960 0.007 0.000 0.280 841 G C -0.096 174.884 174.900 0.132 0.000 1.386 841 G CA 0.134 45.310 45.100 0.127 0.000 1.047 841 G HN 0.546 nan 8.290 nan 0.000 0.527 842 G N -1.949 106.969 108.800 0.197 0.000 3.444 842 G HA2 0.229 4.193 3.960 0.007 0.000 0.685 842 G HA3 0.229 4.193 3.960 0.007 0.000 0.685 842 G C -0.174 174.946 174.900 0.367 0.000 1.145 842 G CA 0.632 45.876 45.100 0.240 0.000 0.973 842 G HN 1.790 nan 8.290 nan 0.000 0.525 843 H N -0.252 119.066 119.070 0.413 0.000 3.205 843 H HA 0.359 4.919 4.556 0.007 0.000 0.252 843 H C 0.583 176.026 175.328 0.192 0.000 1.015 843 H CA 0.309 56.492 56.048 0.225 0.000 1.192 843 H CB 0.640 30.491 29.762 0.148 0.000 1.474 843 H HN 0.474 nan 8.280 nan 0.000 0.484 844 D N 2.101 122.319 120.400 -0.302 0.000 2.412 844 D HA -0.053 4.591 4.640 0.007 0.000 0.257 844 D C 1.052 177.303 176.300 -0.082 0.000 1.217 844 D CA 0.078 53.878 54.000 -0.333 0.000 0.897 844 D CB 0.917 41.311 40.800 -0.677 0.000 1.132 844 D HN 0.448 nan 8.370 nan 0.000 0.493 845 L N 3.123 124.340 121.223 -0.011 0.000 2.156 845 L HA -0.165 4.179 4.340 0.007 0.000 0.208 845 L C 2.630 179.503 176.870 0.004 0.000 1.095 845 L CA 1.197 56.058 54.840 0.035 0.000 0.770 845 L CB -0.604 41.498 42.059 0.073 0.000 0.914 845 L HN 0.509 nan 8.230 nan 0.000 0.439 846 T N -2.417 112.123 114.554 -0.024 0.000 2.770 846 T HA -0.042 4.312 4.350 0.007 0.000 0.263 846 T C 2.045 176.720 174.700 -0.041 0.000 1.039 846 T CA 0.801 62.882 62.100 -0.031 0.000 1.142 846 T CB -0.365 68.484 68.868 -0.033 0.000 0.868 846 T HN 0.264 nan 8.240 nan 0.000 0.435 847 A N 2.601 125.394 122.820 -0.043 0.000 1.883 847 A HA 0.042 4.366 4.320 0.007 0.000 0.217 847 A C 2.472 180.038 177.584 -0.030 0.000 1.186 847 A CA 1.778 53.805 52.037 -0.017 0.000 0.624 847 A CB -0.969 18.027 19.000 -0.008 0.000 0.822 847 A HN 0.825 nan 8.150 nan 0.000 0.444 848 I N -2.798 117.783 120.570 0.018 0.000 2.439 848 I HA -0.177 3.997 4.170 0.007 0.000 0.251 848 I C 2.217 178.262 176.117 -0.121 0.000 1.139 848 I CA 1.544 62.839 61.300 -0.009 0.000 1.438 848 I CB -0.777 37.343 38.000 0.200 0.000 1.085 848 I HN 0.243 nan 8.210 nan 0.000 0.427 849 C N 1.621 120.881 119.300 -0.066 0.000 2.446 849 C HA -0.105 4.359 4.460 0.007 0.000 0.277 849 C C 2.408 177.313 174.990 -0.141 0.000 1.275 849 C CA 1.046 60.014 59.018 -0.083 0.000 1.727 849 C CB -1.142 26.570 27.740 -0.045 0.000 2.010 849 C HN 0.571 nan 8.230 nan 0.000 0.486 850 D N 0.993 121.314 120.400 -0.131 0.000 2.097 850 D HA -0.081 4.563 4.640 0.007 0.000 0.195 850 D C 2.305 178.491 176.300 -0.191 0.000 0.989 850 D CA 1.811 55.738 54.000 -0.122 0.000 0.827 850 D CB -0.479 40.278 40.800 -0.073 0.000 0.966 850 D HN 0.473 nan 8.370 nan 0.000 0.456 851 A N 0.267 122.876 122.820 -0.353 0.000 1.898 851 A HA -0.123 4.201 4.320 0.007 0.000 0.216 851 A C 2.393 179.568 177.584 -0.682 0.000 1.181 851 A CA 1.874 53.524 52.037 -0.645 0.000 0.620 851 A CB -0.503 17.680 19.000 -1.360 0.000 0.819 851 A HN 0.185 nan 8.150 nan 0.000 0.442 852 S N -0.564 114.759 115.700 -0.628 0.000 2.383 852 S HA -0.144 4.330 4.470 0.007 0.000 0.227 852 S C 1.908 176.312 174.600 -0.327 0.000 1.026 852 S CA 1.151 59.142 58.200 -0.348 0.000 0.981 852 S CB -0.274 62.799 63.200 -0.212 0.000 0.818 852 S HN 0.710 nan 8.310 nan 0.000 0.472 853 E N 1.463 121.515 120.200 -0.245 0.000 2.058 853 E HA -0.183 4.171 4.350 0.007 0.000 0.194 853 E C 2.184 178.720 176.600 -0.107 0.000 0.997 853 E CA 1.144 57.439 56.400 -0.175 0.000 0.801 853 E CB -0.238 29.380 29.700 -0.136 0.000 0.746 853 E HN 0.489 nan 8.360 nan 0.000 0.450 854 A N 0.400 123.176 122.820 -0.074 0.000 1.933 854 A HA -0.179 4.145 4.320 0.007 0.000 0.218 854 A C 2.485 180.117 177.584 0.079 0.000 1.175 854 A CA 1.389 53.431 52.037 0.010 0.000 0.628 854 A CB -0.808 18.216 19.000 0.040 0.000 0.814 854 A HN 0.503 nan 8.150 nan 0.000 0.444 855 C N -1.380 117.992 119.300 0.121 0.000 2.446 855 C HA -0.040 4.424 4.460 0.007 0.000 0.277 855 C C 2.715 177.830 174.990 0.208 0.000 1.275 855 C CA 0.983 60.178 59.018 0.295 0.000 1.727 855 C CB -1.192 26.920 27.740 0.621 0.000 2.010 855 C HN 0.448 nan 8.230 nan 0.000 0.486 856 V N 1.401 121.324 119.914 0.016 0.000 2.427 856 V HA -0.164 3.960 4.120 0.007 0.000 0.248 856 V C 2.716 178.817 176.094 0.012 0.000 1.051 856 V CA 2.035 64.317 62.300 -0.031 0.000 1.048 856 V CB -1.218 30.477 31.823 -0.213 0.000 0.666 856 V HN 0.584 nan 8.190 nan 0.000 0.456 857 A N 0.194 123.015 122.820 0.001 0.000 1.908 857 A HA -0.171 4.153 4.320 0.007 0.000 0.218 857 A C 2.432 180.050 177.584 0.057 0.000 1.181 857 A CA 2.190 54.237 52.037 0.017 0.000 0.627 857 A CB -0.765 18.238 19.000 0.004 0.000 0.818 857 A HN 0.571 nan 8.150 nan 0.000 0.445 858 A N -0.841 122.037 122.820 0.096 0.000 1.902 858 A HA -0.002 4.322 4.320 0.007 0.000 0.217 858 A C 1.980 179.637 177.584 0.121 0.000 1.181 858 A CA 1.647 53.761 52.037 0.128 0.000 0.623 858 A CB -0.469 18.638 19.000 0.178 0.000 0.818 858 A HN 0.389 nan 8.150 nan 0.000 0.443 859 L N -0.424 120.878 121.223 0.130 0.000 2.141 859 L HA -0.036 4.308 4.340 0.007 0.000 0.209 859 L C 2.220 179.128 176.870 0.063 0.000 1.094 859 L CA 1.315 56.224 54.840 0.115 0.000 0.763 859 L CB -1.067 41.085 42.059 0.154 0.000 0.908 859 L HN 0.374 nan 8.230 nan 0.000 0.437 860 L N -1.002 120.252 121.223 0.051 0.000 2.551 860 L HA 0.029 4.373 4.340 0.007 0.000 0.228 860 L C 1.547 178.437 176.870 0.034 0.000 1.153 860 L CA 0.789 55.646 54.840 0.028 0.000 0.851 860 L CB -0.463 41.607 42.059 0.017 0.000 0.959 860 L HN 0.534 nan 8.230 nan 0.000 0.451 861 G N -1.199 107.632 108.800 0.051 0.000 2.184 861 G HA2 -0.224 3.740 3.960 0.007 0.000 0.206 861 G HA3 -0.224 3.740 3.960 0.007 0.000 0.206 861 G C 0.099 175.035 174.900 0.060 0.000 0.995 861 G CA -0.546 44.588 45.100 0.057 0.000 0.651 861 G HN 0.312 nan 8.290 nan 0.000 0.511 862 N N 1.249 119.982 118.700 0.055 0.000 2.475 862 N HA 0.338 5.082 4.740 0.007 0.000 0.267 862 N C 0.371 175.924 175.510 0.072 0.000 1.169 862 N CA 0.291 53.371 53.050 0.050 0.000 0.947 862 N CB 0.628 39.134 38.487 0.033 0.000 1.061 862 N HN 0.449 nan 8.380 nan 0.000 0.466 863 R N 0.754 121.293 120.500 0.065 0.000 2.474 863 R HA 0.491 4.835 4.340 0.007 0.000 0.295 863 R C -0.498 175.839 176.300 0.062 0.000 0.980 863 R CA -0.799 55.355 56.100 0.090 0.000 0.934 863 R CB 1.376 31.728 30.300 0.087 0.000 1.101 863 R HN 0.214 nan 8.270 nan 0.000 0.469 864 V N 1.980 121.949 119.914 0.091 0.000 2.394 864 V HA 0.097 4.221 4.120 0.007 0.000 0.282 864 V C -0.357 175.673 176.094 -0.106 0.000 1.031 864 V CA -0.611 61.682 62.300 -0.012 0.000 0.881 864 V CB 1.415 33.266 31.823 0.047 0.000 0.982 864 V HN 0.651 nan 8.190 nan 0.000 0.451 865 D N 7.397 127.706 120.400 -0.152 0.000 2.359 865 D HA 0.396 5.040 4.640 0.007 0.000 0.230 865 D C -2.306 173.867 176.300 -0.211 0.000 1.118 865 D CA -1.780 52.140 54.000 -0.133 0.000 0.844 865 D CB 1.579 42.319 40.800 -0.100 0.000 1.059 865 D HN 0.276 nan 8.370 nan 0.000 0.493 866 P HA 0.176 nan 4.420 nan 0.000 0.274 866 P C 1.024 178.309 177.300 -0.026 0.000 1.237 866 P CA -0.201 62.893 63.100 -0.009 0.000 0.793 866 P CB 0.819 32.599 31.700 0.134 0.000 0.977 867 L N 0.181 121.402 121.223 -0.003 0.000 4.555 867 L HA -0.262 4.082 4.340 0.007 0.000 0.431 867 L C 1.602 178.393 176.870 -0.130 0.000 1.136 867 L CA 2.097 56.905 54.840 -0.053 0.000 0.972 867 L CB -3.568 38.490 42.059 -0.002 0.000 1.999 867 L HN 0.674 nan 8.230 nan 0.000 0.900 868 S N -2.528 113.041 115.700 -0.218 0.000 2.631 868 S HA 0.454 4.928 4.470 0.007 0.000 0.217 868 S C 0.457 174.867 174.600 -0.318 0.000 0.958 868 S CA 0.829 58.889 58.200 -0.234 0.000 0.920 868 S CB 0.248 63.302 63.200 -0.243 0.000 0.776 868 S HN 1.409 nan 8.310 nan 0.000 0.517 869 E N 0.992 120.965 120.200 -0.378 0.000 2.542 869 E HA 0.454 4.808 4.350 0.007 0.000 0.298 869 E C -0.168 176.254 176.600 -0.297 0.000 0.980 869 E CA 0.213 56.319 56.400 -0.491 0.000 0.792 869 E CB 1.075 30.127 29.700 -1.080 0.000 1.463 869 E HN 0.436 nan 8.360 nan 0.000 0.389 870 E N 0.816 120.916 120.200 -0.167 0.000 2.428 870 E HA 0.466 4.820 4.350 0.007 0.000 0.257 870 E C 1.279 177.857 176.600 -0.036 0.000 1.197 870 E CA 0.178 56.537 56.400 -0.069 0.000 0.974 870 E CB -0.014 nan 29.700 nan 0.000 0.976 870 E HN 1.098 nan 8.360 nan 0.000 0.463 871 G N -1.031 107.786 108.800 0.029 0.000 2.498 871 G HA2 -0.263 3.701 3.960 0.007 0.000 0.229 871 G HA3 -0.263 3.701 3.960 0.007 0.000 0.229 871 G C 0.992 176.024 174.900 0.219 0.000 1.156 871 G CA 0.749 45.896 45.100 0.078 0.000 0.680 871 G HN 0.768 nan 8.290 nan 0.000 0.512 872 W N 2.058 123.327 121.300 -0.053 0.000 3.216 872 W HA 0.424 5.088 4.660 0.006 0.000 0.247 872 W C 2.011 178.511 176.519 -0.031 0.000 1.326 872 W CA 0.901 58.219 57.345 -0.044 0.000 1.564 872 W CB -0.232 29.192 29.460 -0.061 0.000 1.113 872 W HN 0.432 nan 8.180 nan 0.000 0.722 873 K N -0.517 119.979 120.400 0.160 0.000 2.354 873 K HA 0.036 4.360 4.320 0.007 0.000 0.194 873 K C 0.900 177.532 176.600 0.053 0.000 1.045 873 K CA 0.046 56.385 56.287 0.085 0.000 1.026 873 K CB 0.253 32.784 32.500 0.051 0.000 0.866 873 K HN -0.140 nan 8.250 nan 0.000 0.530 874 Q N 1.973 121.804 119.800 0.052 0.000 2.352 874 Q HA 0.095 4.439 4.340 0.007 0.000 0.260 874 Q C -0.431 175.574 176.000 0.007 0.000 0.976 874 Q CA 0.473 56.288 55.803 0.021 0.000 0.881 874 Q CB 0.835 29.580 28.738 0.012 0.000 1.235 874 Q HN 0.058 nan 8.270 nan 0.000 0.419 875 K N 3.263 123.661 120.400 -0.003 0.000 2.355 875 K HA 0.191 4.515 4.320 0.007 0.000 0.270 875 K C -1.995 174.587 176.600 -0.029 0.000 1.003 875 K CA -1.212 55.068 56.287 -0.011 0.000 0.957 875 K CB -0.118 32.377 32.500 -0.008 0.000 0.939 875 K HN 0.382 nan 8.250 nan 0.000 0.482 876 P HA -0.046 nan 4.420 nan 0.000 0.269 876 P C -0.944 176.319 177.300 -0.063 0.000 1.209 876 P CA -0.348 62.714 63.100 -0.064 0.000 0.776 876 P CB 0.358 32.029 31.700 -0.048 0.000 0.876 877 N N 1.766 120.407 118.700 -0.097 0.000 2.371 877 N HA -0.068 4.676 4.740 0.007 0.000 0.243 877 N C 0.949 176.426 175.510 -0.055 0.000 1.287 877 N CA -0.384 52.618 53.050 -0.081 0.000 0.911 877 N CB -0.093 38.329 38.487 -0.108 0.000 1.142 877 N HN 0.188 nan 8.380 nan 0.000 0.451 878 L N 1.100 122.303 121.223 -0.034 0.000 2.127 878 L HA -0.101 4.243 4.340 0.007 0.000 0.211 878 L C 1.344 178.215 176.870 0.002 0.000 1.089 878 L CA 1.719 56.553 54.840 -0.010 0.000 0.757 878 L CB -1.390 40.666 42.059 -0.005 0.000 0.899 878 L HN 0.733 nan 8.230 nan 0.000 0.434 879 N N -1.014 117.677 118.700 -0.015 0.000 2.142 879 N HA -0.138 4.606 4.740 0.007 0.000 0.186 879 N C 1.832 177.375 175.510 0.056 0.000 1.023 879 N CA 1.046 54.102 53.050 0.011 0.000 0.852 879 N CB -0.185 38.291 38.487 -0.018 0.000 0.998 879 N HN 0.473 nan 8.380 nan 0.000 0.424 880 A N 1.603 124.417 122.820 -0.011 0.000 1.873 880 A HA -0.103 4.221 4.320 0.007 0.000 0.215 880 A C 2.026 179.733 177.584 0.206 0.000 1.186 880 A CA 0.919 53.005 52.037 0.081 0.000 0.616 880 A CB -0.507 18.336 19.000 -0.261 0.000 0.823 880 A HN 0.131 nan 8.150 nan 0.000 0.442 881 I N 0.605 121.226 120.570 0.084 0.000 2.185 881 I HA -0.267 3.907 4.170 0.007 0.000 0.246 881 I C 2.618 178.779 176.117 0.072 0.000 1.088 881 I CA 2.225 63.566 61.300 0.069 0.000 1.347 881 I CB -1.074 36.944 38.000 0.031 0.000 1.041 881 I HN 0.590 nan 8.210 nan 0.000 0.415 882 R N 0.349 120.893 120.500 0.074 0.000 2.240 882 R HA 0.036 4.380 4.340 0.007 0.000 0.203 882 R C 1.916 178.261 176.300 0.074 0.000 1.011 882 R CA 0.930 57.067 56.100 0.061 0.000 1.007 882 R CB -0.165 30.164 30.300 0.048 0.000 0.911 882 R HN 0.161 nan 8.270 nan 0.000 0.468 883 S N 1.625 117.402 115.700 0.127 0.000 2.371 883 S HA 0.025 4.499 4.470 0.007 0.000 0.224 883 S C 1.952 176.553 174.600 0.002 0.000 1.029 883 S CA 0.904 59.167 58.200 0.106 0.000 0.978 883 S CB -0.129 63.229 63.200 0.263 0.000 0.833 883 S HN 0.235 nan 8.310 nan 0.000 0.466 884 L N 1.167 122.411 121.223 0.034 0.000 2.093 884 L HA -0.082 4.262 4.340 0.007 0.000 0.208 884 L C 2.662 179.517 176.870 -0.025 0.000 1.085 884 L CA 1.219 56.034 54.840 -0.042 0.000 0.755 884 L CB -0.432 41.634 42.059 0.012 0.000 0.904 884 L HN 0.286 nan 8.230 nan 0.000 0.435 885 E N 0.749 120.955 120.200 0.009 0.000 2.110 885 E HA -0.216 4.138 4.350 0.007 0.000 0.193 885 E C 2.084 178.687 176.600 0.004 0.000 0.988 885 E CA 1.468 57.872 56.400 0.007 0.000 0.804 885 E CB -0.038 29.672 29.700 0.017 0.000 0.745 885 E HN 0.370 nan 8.360 nan 0.000 0.458 886 A N 0.023 122.845 122.820 0.003 0.000 1.930 886 A HA -0.098 4.226 4.320 0.007 0.000 0.217 886 A C 2.437 180.022 177.584 0.002 0.000 1.175 886 A CA 1.465 53.503 52.037 0.002 0.000 0.627 886 A CB -0.591 18.412 19.000 0.005 0.000 0.815 886 A HN 0.209 nan 8.150 nan 0.000 0.443 887 V N 0.127 120.028 119.914 -0.020 0.000 2.427 887 V HA -0.254 3.870 4.120 0.007 0.000 0.248 887 V C 2.382 178.518 176.094 0.070 0.000 1.051 887 V CA 1.964 64.270 62.300 0.010 0.000 1.048 887 V CB -0.716 31.044 31.823 -0.104 0.000 0.666 887 V HN 0.571 nan 8.190 nan 0.000 0.456 888 I N -0.280 120.303 120.570 0.022 0.000 2.179 888 I HA -0.238 3.936 4.170 0.007 0.000 0.242 888 I C 2.721 178.864 176.117 0.044 0.000 1.088 888 I CA 1.681 63.002 61.300 0.036 0.000 1.357 888 I CB -0.469 37.536 38.000 0.008 0.000 1.051 888 I HN 0.159 nan 8.210 nan 0.000 0.409 889 R N 0.072 120.584 120.500 0.020 0.000 2.120 889 R HA -0.101 4.243 4.340 0.007 0.000 0.234 889 R C 2.246 178.539 176.300 -0.011 0.000 1.123 889 R CA 1.139 57.240 56.100 0.002 0.000 0.975 889 R CB -0.352 29.946 30.300 -0.003 0.000 0.866 889 R HN 0.257 nan 8.270 nan 0.000 0.446 890 V N -0.254 119.662 119.914 0.004 0.000 2.346 890 V HA -0.164 3.960 4.120 0.007 0.000 0.244 890 V C 1.887 177.930 176.094 -0.085 0.000 1.037 890 V CA 1.451 63.722 62.300 -0.047 0.000 1.029 890 V CB -0.445 31.350 31.823 -0.047 0.000 0.663 890 V HN 0.364 nan 8.190 nan 0.000 0.454 891 H N 0.134 119.278 119.070 0.123 0.000 2.551 891 H HA 0.038 4.598 4.556 0.007 0.000 0.266 891 H C 2.477 177.921 175.328 0.194 0.000 0.964 891 H CA 1.082 57.293 56.048 0.271 0.000 1.180 891 H CB 0.123 30.036 29.762 0.252 0.000 1.408 891 H HN 0.594 nan 8.280 nan 0.000 0.563 892 S N 0.885 116.660 115.700 0.126 0.000 2.420 892 S HA -0.211 4.263 4.470 0.007 0.000 0.237 892 S C 2.002 176.544 174.600 -0.096 0.000 1.023 892 S CA 1.265 59.486 58.200 0.036 0.000 0.991 892 S CB -0.136 63.062 63.200 -0.003 0.000 0.792 892 S HN 0.328 nan 8.310 nan 0.000 0.488 893 K N -0.148 120.087 120.400 -0.276 0.000 2.152 893 K HA -0.131 4.193 4.320 0.007 0.000 0.206 893 K C 1.089 177.254 176.600 -0.725 0.000 1.048 893 K CA 1.658 57.582 56.287 -0.605 0.000 0.933 893 K CB -0.154 31.749 32.500 -0.995 0.000 0.721 893 K HN 0.639 nan 8.250 nan 0.000 0.447 894 Y N -2.709 117.507 120.300 -0.140 0.000 2.535 894 Y HA 0.194 4.748 4.550 0.007 0.000 0.264 894 Y C -0.184 175.394 175.900 -0.535 0.000 1.087 894 Y CA -0.539 57.325 58.100 -0.394 0.000 1.285 894 Y CB 0.468 38.595 38.460 -0.555 0.000 1.200 894 Y HN -0.022 nan 8.280 nan 0.000 0.514 895 W N -0.331 121.001 121.300 0.054 0.000 2.739 895 W HA 0.574 5.238 4.660 0.006 0.000 0.331 895 W C 1.130 177.647 176.519 -0.004 0.000 1.049 895 W CA -0.931 56.425 57.345 0.018 0.000 1.234 895 W CB 1.440 30.905 29.460 0.008 0.000 1.404 895 W HN -0.047 nan 8.180 nan 0.000 0.477 896 G N 0.586 109.518 108.800 0.220 0.000 2.418 896 G HA2 -0.306 3.658 3.960 0.007 0.000 0.217 896 G HA3 -0.306 3.658 3.960 0.007 0.000 0.217 896 G C 1.434 176.402 174.900 0.113 0.000 1.158 896 G CA 1.565 46.737 45.100 0.120 0.000 0.771 896 G HN 0.797 nan 8.290 nan 0.000 0.545 897 C N -0.397 118.985 119.300 0.137 0.000 2.413 897 C HA 0.197 4.661 4.460 0.007 0.000 0.292 897 C C 2.371 177.393 174.990 0.054 0.000 1.435 897 C CA 0.521 59.581 59.018 0.070 0.000 1.791 897 C CB -0.702 27.056 27.740 0.030 0.000 1.784 897 C HN 0.273 nan 8.230 nan 0.000 0.548 898 M N -0.049 119.613 119.600 0.104 0.000 2.371 898 M HA 0.203 4.687 4.480 0.007 0.000 0.246 898 M C 0.535 176.871 176.300 0.060 0.000 1.103 898 M CA 0.560 55.908 55.300 0.080 0.000 1.010 898 M CB -0.660 32.030 32.600 0.149 0.000 1.457 898 M HN 0.524 nan 8.290 nan 0.000 0.486 899 Q N 2.679 122.511 119.800 0.054 0.000 2.389 899 Q HA 0.216 4.560 4.340 0.007 0.000 0.244 899 Q C 0.054 176.063 176.000 0.015 0.000 1.056 899 Q CA -0.150 55.667 55.803 0.024 0.000 0.908 899 Q CB 0.849 29.597 28.738 0.017 0.000 1.273 899 Q HN 0.262 nan 8.270 nan 0.000 0.471 900 R N 2.149 122.654 120.500 0.008 0.000 2.668 900 R HA 0.407 4.751 4.340 0.007 0.000 0.279 900 R C -0.426 175.874 176.300 -0.001 0.000 0.976 900 R CA -0.982 55.120 56.100 0.004 0.000 0.978 900 R CB 0.821 31.123 30.300 0.004 0.000 1.133 900 R HN 0.323 nan 8.270 nan 0.000 0.484 901 L N 0.000 121.223 121.223 -0.001 0.000 2.949 901 L HA 0.000 4.344 4.340 0.007 0.000 0.249 901 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 901 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 901 L HN 0.000 nan 8.230 nan 0.000 0.502