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 1qga_1_B DATA FIRST_RESID 514 DATA SEQUENCE SKKQDENIVV NKFKPKEPYV GRCLLNTKIT GDDAPGETWH MVFSTEGEVP DATA SEQUENCE YREGQSIGIV PDGIDKNGKP HKLRLYSIAS SAIGDFGDSK TVSLCVKRLV DATA SEQUENCE YTNDAGEVVK GVCSNFLCDL KPGSEVKITG PVGKEMLMPK DPNATVIMLG DATA SEQUENCE TGTGIAPFRS FLWKMFFEKH EDYQFNGLAW LFLGVPTSSS LLYKEEFEKM DATA SEQUENCE KEKAPENFRL DFAVSREQVN DKGEKMYIQT RMAQYAEELW ELLKKDNTFV DATA SEQUENCE YMCGLKGMEK GIDDIMVSLA AKDGIDWIEY KRTLKKAEQW NVEVW 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 514 S HA 0.000 nan 4.470 nan 0.000 0.327 514 S C 0.000 174.649 174.600 0.081 0.000 1.055 514 S CA 0.000 58.239 58.200 0.064 0.000 1.107 514 S CB 0.000 63.232 63.200 0.054 0.000 0.593 515 K N 1.136 121.612 120.400 0.127 0.000 2.379 515 K HA 0.198 4.516 4.320 -0.002 0.000 0.194 515 K C 0.273 176.916 176.600 0.070 0.000 1.031 515 K CA 0.121 56.507 56.287 0.166 0.000 1.037 515 K CB 0.128 32.851 32.500 0.372 0.000 0.824 515 K HN 0.345 nan 8.250 nan 0.000 0.516 516 K N 1.343 121.781 120.400 0.062 0.000 2.106 516 K HA 0.174 4.493 4.320 -0.002 0.000 0.246 516 K C -0.071 176.504 176.600 -0.043 0.000 0.987 516 K CA -0.397 55.890 56.287 -0.000 0.000 0.904 516 K CB 0.751 33.289 32.500 0.063 0.000 1.071 516 K HN -0.022 nan 8.250 nan 0.000 0.453 517 Q N 2.209 121.944 119.800 -0.109 0.000 2.815 517 Q HA -0.017 4.322 4.340 -0.002 0.000 0.235 517 Q C -0.271 175.679 176.000 -0.084 0.000 1.354 517 Q CA 0.058 55.780 55.803 -0.134 0.000 0.953 517 Q CB -0.098 28.489 28.738 -0.251 0.000 1.613 517 Q HN 0.471 nan 8.270 nan 0.000 0.572 518 D N -0.474 119.901 120.400 -0.041 0.000 2.479 518 D HA -0.005 4.634 4.640 -0.002 0.000 0.218 518 D C -0.291 175.999 176.300 -0.017 0.000 1.177 518 D CA -0.212 53.777 54.000 -0.018 0.000 0.830 518 D CB 0.481 41.286 40.800 0.009 0.000 1.014 518 D HN 0.078 nan 8.370 nan 0.000 0.503 519 E N 1.955 122.137 120.200 -0.030 0.000 2.220 519 E HA 0.085 4.433 4.350 -0.002 0.000 0.272 519 E C 0.256 176.841 176.600 -0.025 0.000 1.099 519 E CA -0.043 56.343 56.400 -0.023 0.000 0.907 519 E CB 0.125 29.810 29.700 -0.025 0.000 1.022 519 E HN 0.103 nan 8.360 nan 0.000 0.428 520 N N 1.284 119.975 118.700 -0.015 0.000 2.754 520 N HA -0.243 4.496 4.740 -0.002 0.000 0.248 520 N C 0.002 175.503 175.510 -0.015 0.000 1.093 520 N CA 0.353 53.394 53.050 -0.015 0.000 0.699 520 N CB -1.716 36.761 38.487 -0.018 0.000 1.016 520 N HN 0.510 nan 8.380 nan 0.000 0.552 521 I N 0.083 120.648 120.570 -0.009 0.000 2.752 521 I HA 0.029 4.198 4.170 -0.002 0.000 0.287 521 I C 0.060 176.180 176.117 0.006 0.000 1.188 521 I CA 0.033 61.332 61.300 -0.002 0.000 1.427 521 I CB 0.765 38.770 38.000 0.008 0.000 1.365 521 I HN -0.010 nan 8.210 nan 0.000 0.585 522 V N 8.004 127.926 119.914 0.015 0.000 2.444 522 V HA 0.531 4.650 4.120 -0.002 0.000 0.294 522 V C -0.489 175.627 176.094 0.037 0.000 1.022 522 V CA -0.514 61.798 62.300 0.019 0.000 0.850 522 V CB 1.383 33.216 31.823 0.018 0.000 0.992 522 V HN 0.674 nan 8.190 nan 0.000 0.426 523 V N 1.353 121.285 119.914 0.030 0.000 2.735 523 V HA 0.664 4.783 4.120 -0.002 0.000 0.310 523 V C -0.020 176.093 176.094 0.031 0.000 1.061 523 V CA -1.029 61.295 62.300 0.040 0.000 0.913 523 V CB 1.417 33.262 31.823 0.037 0.000 1.005 523 V HN 0.881 nan 8.190 nan 0.000 0.428 524 N N 0.858 119.587 118.700 0.048 0.000 2.740 524 N HA -0.215 4.523 4.740 -0.002 0.000 0.248 524 N C 0.898 176.412 175.510 0.007 0.000 1.062 524 N CA 1.051 54.127 53.050 0.042 0.000 0.704 524 N CB -0.880 37.624 38.487 0.028 0.000 0.968 524 N HN 0.953 nan 8.380 nan 0.000 0.547 525 K N -0.289 120.107 120.400 -0.007 0.000 2.103 525 K HA 0.010 4.328 4.320 -0.002 0.000 0.204 525 K C -0.342 176.071 176.600 -0.312 0.000 1.052 525 K CA 0.957 57.139 56.287 -0.175 0.000 0.945 525 K CB 0.175 32.551 32.500 -0.205 0.000 0.722 525 K HN 0.210 nan 8.250 nan 0.000 0.443 526 F N 1.370 121.351 119.950 0.052 0.000 2.467 526 F HA 0.356 4.882 4.527 -0.002 0.000 0.336 526 F C -0.132 175.696 175.800 0.046 0.000 1.123 526 F CA -0.976 57.061 58.000 0.063 0.000 0.964 526 F CB 1.765 40.825 39.000 0.100 0.000 1.136 526 F HN -0.284 nan 8.300 nan 0.000 0.447 527 K N 4.511 125.028 120.400 0.195 0.000 2.139 527 K HA 0.442 4.761 4.320 -0.002 0.000 0.243 527 K C -1.793 174.876 176.600 0.114 0.000 0.983 527 K CA -2.111 54.246 56.287 0.116 0.000 0.890 527 K CB 0.821 33.361 32.500 0.066 0.000 1.090 527 K HN 0.113 nan 8.250 nan 0.000 0.445 528 P HA -0.133 nan 4.420 nan 0.000 0.220 528 P C 0.023 177.343 177.300 0.033 0.000 1.148 528 P CA 1.261 64.389 63.100 0.048 0.000 0.803 528 P CB 0.402 32.121 31.700 0.032 0.000 0.782 529 K N 0.394 120.814 120.400 0.034 0.000 2.097 529 K HA -0.094 4.224 4.320 -0.002 0.000 0.205 529 K C 0.461 177.078 176.600 0.027 0.000 1.050 529 K CA 1.170 57.470 56.287 0.021 0.000 0.938 529 K CB -0.403 32.108 32.500 0.018 0.000 0.718 529 K HN 0.297 nan 8.250 nan 0.000 0.442 530 E N 0.363 120.598 120.200 0.058 0.000 3.108 530 E HA 0.195 4.544 4.350 -0.002 0.000 0.228 530 E C -2.613 174.072 176.600 0.143 0.000 1.176 530 E CA -1.783 54.664 56.400 0.078 0.000 0.881 530 E CB 0.894 30.646 29.700 0.087 0.000 1.354 530 E HN 0.043 nan 8.360 nan 0.000 0.400 531 P HA 0.016 nan 4.420 nan 0.000 0.276 531 P C -0.658 176.610 177.300 -0.054 0.000 1.244 531 P CA -0.599 62.538 63.100 0.062 0.000 0.801 531 P CB 0.727 32.423 31.700 -0.006 0.000 1.006 532 Y N 1.772 121.841 120.300 -0.385 0.000 2.442 532 Y HA 0.199 4.747 4.550 -0.003 0.000 0.330 532 Y C -0.352 175.358 175.900 -0.318 0.000 1.129 532 Y CA 0.014 57.724 58.100 -0.650 0.000 1.365 532 Y CB 0.447 38.033 38.460 -1.458 0.000 1.233 532 Y HN 0.025 nan 8.280 nan 0.000 0.529 533 V N 8.048 127.367 119.914 -0.991 0.000 2.304 533 V HA 0.449 4.568 4.120 -0.002 0.000 0.269 533 V C 0.673 176.399 176.094 -0.614 0.000 1.036 533 V CA -0.049 61.893 62.300 -0.596 0.000 0.840 533 V CB 0.184 31.789 31.823 -0.363 0.000 1.036 533 V HN 1.018 nan 8.190 nan 0.000 0.466 534 G N 4.835 113.509 108.800 -0.209 0.000 2.557 534 G HA2 0.728 4.686 3.960 -0.002 0.000 0.302 534 G HA3 0.728 4.686 3.960 -0.002 0.000 0.302 534 G C -0.517 174.335 174.900 -0.079 0.000 1.311 534 G CA -0.855 44.285 45.100 0.066 0.000 1.030 534 G HN 0.580 nan 8.290 nan 0.000 0.509 535 R N -1.724 118.764 120.500 -0.019 0.000 2.807 535 R HA 0.428 4.767 4.340 -0.002 0.000 0.276 535 R C -1.153 175.143 176.300 -0.006 0.000 0.979 535 R CA -0.664 55.403 56.100 -0.055 0.000 0.928 535 R CB 1.939 32.235 30.300 -0.006 0.000 1.191 535 R HN 0.527 nan 8.270 nan 0.000 0.471 536 C N 3.565 122.847 119.300 -0.029 0.000 2.566 536 C HA 0.270 4.729 4.460 -0.002 0.000 0.393 536 C C 1.531 176.596 174.990 0.124 0.000 1.309 536 C CA -0.334 58.753 59.018 0.115 0.000 1.801 536 C CB -1.099 26.660 27.740 0.031 0.000 2.493 536 C HN 0.812 nan 8.230 nan 0.000 0.575 537 L N 5.135 126.462 121.223 0.173 0.000 2.357 537 L HA 0.339 4.677 4.340 -0.002 0.000 0.211 537 L C 0.594 177.574 176.870 0.184 0.000 1.075 537 L CA 0.380 55.327 54.840 0.178 0.000 0.830 537 L CB -0.340 41.859 42.059 0.235 0.000 0.996 537 L HN 0.724 nan 8.230 nan 0.000 0.467 538 L N -1.062 120.261 121.223 0.165 0.000 2.582 538 L HA 0.548 4.887 4.340 -0.002 0.000 0.257 538 L C -2.167 174.781 176.870 0.130 0.000 0.974 538 L CA -0.648 54.287 54.840 0.159 0.000 0.851 538 L CB 2.473 44.664 42.059 0.222 0.000 1.424 538 L HN -0.128 nan 8.230 nan 0.000 0.412 539 N N 0.985 119.781 118.700 0.159 0.000 2.503 539 N HA 0.635 5.374 4.740 -0.002 0.000 0.287 539 N C -1.934 173.782 175.510 0.344 0.000 1.096 539 N CA -0.065 53.115 53.050 0.215 0.000 0.936 539 N CB 2.483 41.060 38.487 0.150 0.000 1.570 539 N HN 0.755 nan 8.380 nan 0.000 0.504 540 T N 1.122 115.885 114.554 0.348 0.000 2.909 540 T HA 0.366 4.715 4.350 -0.002 0.000 0.299 540 T C -0.511 174.044 174.700 -0.241 0.000 1.073 540 T CA -0.725 61.442 62.100 0.111 0.000 0.999 540 T CB 1.913 70.797 68.868 0.027 0.000 1.098 540 T HN 0.333 nan 8.240 nan 0.000 0.477 541 K N 2.502 122.308 120.400 -0.990 0.000 2.312 541 K HA 0.365 4.684 4.320 -0.002 0.000 0.287 541 K C 0.973 177.195 176.600 -0.630 0.000 1.062 541 K CA -0.509 54.921 56.287 -1.428 0.000 0.934 541 K CB 0.195 31.676 32.500 -1.697 0.000 1.027 541 K HN 0.710 nan 8.250 nan 0.000 0.478 542 I N 0.456 120.751 120.570 -0.459 0.000 3.956 542 I HA 0.099 4.268 4.170 -0.002 0.000 0.333 542 I C 0.156 176.105 176.117 -0.281 0.000 1.302 542 I CA -0.557 60.550 61.300 -0.322 0.000 1.122 542 I CB 0.320 38.122 38.000 -0.330 0.000 1.013 542 I HN 0.315 nan 8.210 nan 0.000 0.405 543 T N -0.692 113.696 114.554 -0.278 0.000 2.943 543 T HA 0.678 5.027 4.350 -0.002 0.000 0.284 543 T C 0.568 175.167 174.700 -0.168 0.000 1.015 543 T CA -0.374 61.613 62.100 -0.189 0.000 1.042 543 T CB 1.671 70.457 68.868 -0.136 0.000 1.055 543 T HN 0.208 nan 8.240 nan 0.000 0.500 544 G N 0.402 109.132 108.800 -0.117 0.000 2.527 544 G HA2 0.254 4.213 3.960 -0.002 0.000 0.248 544 G HA3 0.254 4.213 3.960 -0.002 0.000 0.248 544 G C 0.388 175.243 174.900 -0.074 0.000 1.231 544 G CA -0.578 44.468 45.100 -0.092 0.000 0.838 544 G HN 0.747 nan 8.290 nan 0.000 0.570 545 D N 0.228 120.591 120.400 -0.063 0.000 2.190 545 D HA -0.106 4.533 4.640 -0.002 0.000 0.200 545 D C 1.601 177.889 176.300 -0.019 0.000 0.992 545 D CA 1.141 55.117 54.000 -0.040 0.000 0.854 545 D CB 0.189 40.971 40.800 -0.030 0.000 0.936 545 D HN 0.482 nan 8.370 nan 0.000 0.462 546 D N 0.174 120.563 120.400 -0.020 0.000 2.349 546 D HA 0.097 4.735 4.640 -0.002 0.000 0.224 546 D C 0.477 176.774 176.300 -0.004 0.000 1.029 546 D CA 0.048 54.043 54.000 -0.008 0.000 0.879 546 D CB 0.272 41.067 40.800 -0.008 0.000 0.906 546 D HN 0.075 nan 8.370 nan 0.000 0.528 547 A N 2.246 125.059 122.820 -0.011 0.000 2.462 547 A HA 0.184 4.502 4.320 -0.002 0.000 0.243 547 A C -0.985 176.610 177.584 0.017 0.000 1.076 547 A CA -0.882 51.153 52.037 -0.003 0.000 0.773 547 A CB 0.421 19.411 19.000 -0.016 0.000 1.010 547 A HN -0.048 nan 8.150 nan 0.000 0.493 548 P HA -0.019 nan 4.420 nan 0.000 0.223 548 P C 0.724 178.056 177.300 0.054 0.000 1.144 548 P CA 1.749 64.873 63.100 0.041 0.000 0.783 548 P CB 0.141 31.868 31.700 0.045 0.000 0.771 549 G N -1.151 107.682 108.800 0.055 0.000 2.870 549 G HA2 0.473 4.432 3.960 -0.002 0.000 0.299 549 G HA3 0.473 4.432 3.960 -0.002 0.000 0.299 549 G C -1.716 173.229 174.900 0.076 0.000 1.324 549 G CA -0.491 44.656 45.100 0.078 0.000 0.808 549 G HN -0.090 nan 8.290 nan 0.000 0.535 550 E N -0.349 119.924 120.200 0.121 0.000 2.246 550 E HA 0.532 4.881 4.350 -0.002 0.000 0.266 550 E C -1.247 175.470 176.600 0.195 0.000 0.880 550 E CA -0.515 55.967 56.400 0.135 0.000 0.762 550 E CB 2.376 32.255 29.700 0.300 0.000 1.180 550 E HN 0.292 nan 8.360 nan 0.000 0.416 551 T N 2.120 116.720 114.554 0.076 0.000 2.841 551 T HA 0.457 4.806 4.350 -0.002 0.000 0.283 551 T C -1.140 173.584 174.700 0.041 0.000 1.000 551 T CA -0.671 61.508 62.100 0.132 0.000 0.977 551 T CB 0.677 69.583 68.868 0.064 0.000 0.979 551 T HN 0.267 nan 8.240 nan 0.000 0.446 552 W N 1.176 122.476 121.300 0.000 0.000 2.761 552 W HA 0.534 5.192 4.660 -0.003 0.000 0.340 552 W C -0.108 176.421 176.519 0.017 0.000 1.072 552 W CA -0.770 56.572 57.345 -0.005 0.000 1.215 552 W CB 0.949 30.390 29.460 -0.032 0.000 1.420 552 W HN 0.671 nan 8.180 nan 0.000 0.519 553 H N 3.778 122.928 119.070 0.135 0.000 2.466 553 H HA 0.689 5.243 4.556 -0.003 0.000 0.338 553 H C -0.321 175.040 175.328 0.055 0.000 1.091 553 H CA -0.664 55.430 56.048 0.077 0.000 1.207 553 H CB 0.888 30.699 29.762 0.081 0.000 1.466 553 H HN 0.412 nan 8.280 nan 0.000 0.493 554 M N 3.381 122.696 119.600 -0.475 0.000 2.484 554 M HA 0.589 5.068 4.480 -0.002 0.000 0.289 554 M C -1.936 173.941 176.300 -0.704 0.000 1.206 554 M CA -1.222 53.852 55.300 -0.376 0.000 0.892 554 M CB 2.274 34.725 32.600 -0.248 0.000 1.712 554 M HN 0.256 nan 8.290 nan 0.000 0.462 555 V N 3.106 122.757 119.914 -0.438 0.000 2.487 555 V HA 0.640 4.759 4.120 -0.002 0.000 0.298 555 V C -1.209 174.766 176.094 -0.199 0.000 1.028 555 V CA -0.362 61.655 62.300 -0.471 0.000 0.860 555 V CB 1.621 33.210 31.823 -0.390 0.000 0.991 555 V HN 0.717 nan 8.190 nan 0.000 0.427 556 F N 1.644 121.473 119.950 -0.202 0.000 2.522 556 F HA 0.628 5.154 4.527 -0.003 0.000 0.324 556 F C 0.685 176.421 175.800 -0.106 0.000 1.077 556 F CA -1.509 56.416 58.000 -0.125 0.000 0.944 556 F CB 1.972 40.907 39.000 -0.108 0.000 1.175 556 F HN 0.511 nan 8.300 nan 0.000 0.468 557 S N -0.727 115.077 115.700 0.173 0.000 2.565 557 S HA 0.480 4.949 4.470 -0.002 0.000 0.274 557 S C 0.458 175.139 174.600 0.136 0.000 1.309 557 S CA 0.193 58.461 58.200 0.114 0.000 1.043 557 S CB 1.143 64.417 63.200 0.123 0.000 0.939 557 S HN 0.848 nan 8.310 nan 0.000 0.504 558 T N -2.197 112.369 114.554 0.020 0.000 3.130 558 T HA 0.333 4.681 4.350 -0.002 0.000 0.288 558 T C 0.142 174.712 174.700 -0.217 0.000 0.936 558 T CA -0.035 61.913 62.100 -0.253 0.000 0.897 558 T CB -0.738 67.951 68.868 -0.299 0.000 1.178 558 T HN 0.750 nan 8.240 nan 0.000 0.543 559 E N 0.879 121.079 120.200 0.000 0.000 2.805 559 E HA -0.234 4.114 4.350 -0.002 0.000 0.266 559 E C 1.082 177.678 176.600 -0.006 0.000 1.092 559 E CA 0.743 57.167 56.400 0.039 0.000 0.781 559 E CB -1.833 27.939 29.700 0.119 0.000 1.379 559 E HN 1.068 nan 8.360 nan 0.000 0.433 560 G N -0.338 108.430 108.800 -0.054 0.000 2.153 560 G HA2 -0.401 3.558 3.960 -0.002 0.000 0.252 560 G HA3 -0.401 3.558 3.960 -0.002 0.000 0.252 560 G C 0.590 175.463 174.900 -0.045 0.000 0.994 560 G CA 0.793 45.863 45.100 -0.051 0.000 0.698 560 G HN 0.331 nan 8.290 nan 0.000 0.521 561 E N -0.588 119.553 120.200 -0.100 0.000 2.112 561 E HA 0.163 4.511 4.350 -0.002 0.000 0.190 561 E C 1.601 178.265 176.600 0.107 0.000 0.979 561 E CA 0.811 57.206 56.400 -0.009 0.000 0.814 561 E CB 0.134 29.808 29.700 -0.043 0.000 0.762 561 E HN 0.421 nan 8.360 nan 0.000 0.460 562 V N 4.002 123.900 119.914 -0.027 0.000 2.322 562 V HA 0.156 4.275 4.120 -0.002 0.000 0.258 562 V C -2.147 174.034 176.094 0.145 0.000 1.074 562 V CA -1.093 61.290 62.300 0.138 0.000 0.909 562 V CB 0.758 32.583 31.823 0.003 0.000 1.090 562 V HN 0.136 nan 8.190 nan 0.000 0.486 563 P HA 0.097 nan 4.420 nan 0.000 0.235 563 P C -0.590 176.739 177.300 0.047 0.000 1.765 563 P CA -0.053 63.062 63.100 0.025 0.000 1.034 563 P CB -0.535 31.173 31.700 0.013 0.000 1.984 564 Y N 1.218 121.510 120.300 -0.014 0.000 2.432 564 Y HA 0.674 5.222 4.550 -0.003 0.000 0.322 564 Y C 0.442 176.323 175.900 -0.032 0.000 1.246 564 Y CA -1.374 56.716 58.100 -0.017 0.000 1.268 564 Y CB 1.118 39.566 38.460 -0.019 0.000 1.276 564 Y HN 0.169 nan 8.280 nan 0.000 0.499 565 R N -0.335 120.270 120.500 0.174 0.000 2.855 565 R HA 0.490 4.829 4.340 -0.002 0.000 0.266 565 R C -1.369 175.034 176.300 0.171 0.000 1.034 565 R CA -1.124 55.007 56.100 0.051 0.000 0.944 565 R CB 0.977 31.242 30.300 -0.058 0.000 1.219 565 R HN 0.597 nan 8.270 nan 0.000 0.474 566 E N 0.199 120.442 120.200 0.071 0.000 2.652 566 E HA 0.185 4.534 4.350 -0.002 0.000 0.255 566 E C 0.887 177.602 176.600 0.191 0.000 0.952 566 E CA 2.108 58.584 56.400 0.125 0.000 0.947 566 E CB 0.255 29.953 29.700 -0.003 0.000 0.912 566 E HN 0.885 nan 8.360 nan 0.000 0.489 567 G N 2.334 111.290 108.800 0.260 0.000 2.213 567 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.236 567 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.236 567 G C 0.238 175.203 174.900 0.109 0.000 0.991 567 G CA -0.056 45.185 45.100 0.234 0.000 0.629 567 G HN 0.460 nan 8.290 nan 0.000 0.517 568 Q N 0.252 120.105 119.800 0.087 0.000 2.199 568 Q HA 0.709 5.047 4.340 -0.002 0.000 0.232 568 Q C -0.100 175.891 176.000 -0.015 0.000 0.969 568 Q CA -0.062 55.772 55.803 0.051 0.000 0.925 568 Q CB 1.375 30.163 28.738 0.083 0.000 1.198 568 Q HN 0.286 nan 8.270 nan 0.000 0.494 569 S N 0.132 115.816 115.700 -0.027 0.000 2.726 569 S HA 0.733 5.202 4.470 -0.002 0.000 0.308 569 S C -0.554 174.017 174.600 -0.048 0.000 1.115 569 S CA -0.769 57.391 58.200 -0.067 0.000 0.965 569 S CB 1.002 64.151 63.200 -0.086 0.000 1.145 569 S HN 0.537 nan 8.310 nan 0.000 0.532 570 I N -1.632 118.914 120.570 -0.041 0.000 2.828 570 I HA 0.910 5.079 4.170 -0.002 0.000 0.302 570 I C 0.014 176.162 176.117 0.051 0.000 1.101 570 I CA -1.104 60.199 61.300 0.005 0.000 1.031 570 I CB 1.726 39.718 38.000 -0.013 0.000 1.231 570 I HN 0.661 nan 8.210 nan 0.000 0.427 571 G N 4.764 113.603 108.800 0.065 0.000 2.437 571 G HA2 0.710 4.669 3.960 -0.002 0.000 0.319 571 G HA3 0.710 4.669 3.960 -0.002 0.000 0.319 571 G C -0.735 174.235 174.900 0.116 0.000 1.158 571 G CA -0.620 44.528 45.100 0.080 0.000 0.899 571 G HN 0.499 nan 8.290 nan 0.000 0.502 572 I N 1.288 121.948 120.570 0.150 0.000 2.512 572 I HA 0.182 4.350 4.170 -0.002 0.000 0.287 572 I C -0.593 175.572 176.117 0.080 0.000 1.069 572 I CA -0.597 60.778 61.300 0.125 0.000 1.056 572 I CB 1.965 40.063 38.000 0.163 0.000 1.229 572 I HN 0.087 nan 8.210 nan 0.000 0.429 573 V N 8.540 128.462 119.914 0.013 0.000 2.334 573 V HA 0.256 4.374 4.120 -0.002 0.000 0.267 573 V C -1.869 174.127 176.094 -0.163 0.000 1.040 573 V CA -1.422 60.857 62.300 -0.035 0.000 0.866 573 V CB 1.128 32.929 31.823 -0.037 0.000 1.019 573 V HN 0.535 nan 8.190 nan 0.000 0.468 574 P HA 0.164 nan 4.420 nan 0.000 0.271 574 P C -0.522 176.396 177.300 -0.637 0.000 1.218 574 P CA -0.349 62.315 63.100 -0.726 0.000 0.780 574 P CB 0.924 32.336 31.700 -0.481 0.000 0.901 575 D N 0.416 120.164 120.400 -1.088 0.000 2.368 575 D HA 0.419 5.058 4.640 -0.002 0.000 0.240 575 D C 1.235 177.430 176.300 -0.176 0.000 1.169 575 D CA 1.204 54.917 54.000 -0.480 0.000 0.906 575 D CB 0.232 40.812 40.800 -0.367 0.000 1.187 575 D HN 0.718 nan 8.370 nan 0.000 0.435 576 G N -0.668 108.072 108.800 -0.100 0.000 2.409 576 G HA2 0.068 4.027 3.960 -0.002 0.000 0.421 576 G HA3 0.068 4.027 3.960 -0.002 0.000 0.421 576 G C -1.404 173.356 174.900 -0.234 0.000 1.259 576 G CA -0.710 44.358 45.100 -0.054 0.000 1.011 576 G HN 0.471 nan 8.290 nan 0.000 0.497 577 I N 1.410 121.813 120.570 -0.279 0.000 2.722 577 I HA 0.496 4.665 4.170 -0.002 0.000 0.295 577 I C -0.019 175.864 176.117 -0.390 0.000 1.161 577 I CA -0.556 60.505 61.300 -0.399 0.000 1.032 577 I CB 1.977 39.868 38.000 -0.182 0.000 1.244 577 I HN 0.948 nan 8.210 nan 0.000 0.421 578 D N 5.410 125.565 120.400 -0.409 0.000 2.398 578 D HA 0.099 4.738 4.640 -0.002 0.000 0.264 578 D C 0.886 177.157 176.300 -0.048 0.000 1.263 578 D CA -0.080 53.859 54.000 -0.101 0.000 1.037 578 D CB 0.345 41.127 40.800 -0.030 0.000 1.101 578 D HN 0.594 nan 8.370 nan 0.000 0.551 579 K N -0.559 119.840 120.400 -0.002 0.000 2.211 579 K HA -0.180 4.138 4.320 -0.002 0.000 0.204 579 K C 0.644 177.232 176.600 -0.019 0.000 1.047 579 K CA 1.441 57.725 56.287 -0.005 0.000 0.935 579 K CB -0.710 31.795 32.500 0.009 0.000 0.728 579 K HN 0.335 nan 8.250 nan 0.000 0.452 580 N N 0.412 119.095 118.700 -0.028 0.000 2.313 580 N HA 0.121 4.859 4.740 -0.002 0.000 0.207 580 N C 0.227 175.709 175.510 -0.047 0.000 1.141 580 N CA 0.301 53.333 53.050 -0.031 0.000 0.830 580 N CB 1.080 39.553 38.487 -0.024 0.000 1.008 580 N HN 0.461 nan 8.380 nan 0.000 0.481 581 G N 0.629 109.391 108.800 -0.063 0.000 2.153 581 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.252 581 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.252 581 G C -0.076 174.767 174.900 -0.096 0.000 0.994 581 G CA 0.118 45.172 45.100 -0.075 0.000 0.698 581 G HN 0.207 nan 8.290 nan 0.000 0.521 582 K N 1.004 121.335 120.400 -0.115 0.000 2.138 582 K HA 0.412 4.730 4.320 -0.002 0.000 0.263 582 K C -2.300 174.170 176.600 -0.216 0.000 0.965 582 K CA -1.848 54.364 56.287 -0.126 0.000 0.868 582 K CB 2.194 34.642 32.500 -0.086 0.000 1.083 582 K HN 0.075 nan 8.250 nan 0.000 0.443 583 P HA -0.001 nan 4.420 nan 0.000 0.269 583 P C -0.486 176.680 177.300 -0.223 0.000 1.209 583 P CA 0.030 62.983 63.100 -0.244 0.000 0.776 583 P CB 0.412 32.028 31.700 -0.140 0.000 0.876 584 H N 0.979 120.000 119.070 -0.081 0.000 2.871 584 H HA 0.108 4.662 4.556 -0.002 0.000 0.355 584 H C 0.689 175.985 175.328 -0.053 0.000 1.092 584 H CA 0.511 56.518 56.048 -0.068 0.000 1.420 584 H CB 0.336 30.042 29.762 -0.093 0.000 1.400 584 H HN 0.273 nan 8.280 nan 0.000 0.604 585 K N 1.609 122.072 120.400 0.105 0.000 2.202 585 K HA 0.146 4.465 4.320 -0.002 0.000 0.264 585 K C -0.238 176.388 176.600 0.044 0.000 1.010 585 K CA -0.684 55.633 56.287 0.049 0.000 0.940 585 K CB 0.319 32.841 32.500 0.037 0.000 0.983 585 K HN 0.405 nan 8.250 nan 0.000 0.475 586 L N 0.317 121.557 121.223 0.028 0.000 2.467 586 L HA 0.461 4.799 4.340 -0.002 0.000 0.270 586 L C -0.306 176.573 176.870 0.015 0.000 1.205 586 L CA -0.004 54.855 54.840 0.031 0.000 0.828 586 L CB 0.561 42.639 42.059 0.031 0.000 1.101 586 L HN 0.298 nan 8.230 nan 0.000 0.479 587 R N 2.529 123.053 120.500 0.040 0.000 2.637 587 R HA 0.715 5.053 4.340 -0.002 0.000 0.291 587 R C -0.940 175.276 176.300 -0.140 0.000 0.963 587 R CA -0.590 55.474 56.100 -0.060 0.000 0.901 587 R CB 1.599 31.900 30.300 0.002 0.000 1.160 587 R HN 0.721 nan 8.270 nan 0.000 0.457 588 L N 3.097 124.096 121.223 -0.373 0.000 2.375 588 L HA 0.473 4.811 4.340 -0.002 0.000 0.271 588 L C -0.816 175.545 176.870 -0.848 0.000 1.107 588 L CA -0.417 54.192 54.840 -0.384 0.000 0.806 588 L CB 0.597 42.469 42.059 -0.312 0.000 1.146 588 L HN 0.529 nan 8.230 nan 0.000 0.447 589 Y N 0.146 120.314 120.300 -0.219 0.000 2.433 589 Y HA 0.240 4.789 4.550 -0.002 0.000 0.337 589 Y C 0.201 175.961 175.900 -0.234 0.000 1.026 589 Y CA -0.666 57.279 58.100 -0.258 0.000 1.037 589 Y CB 2.131 40.491 38.460 -0.167 0.000 1.245 589 Y HN 0.434 nan 8.280 nan 0.000 0.443 590 S N 3.410 119.010 115.700 -0.166 0.000 2.562 590 S HA 0.312 4.780 4.470 -0.002 0.000 0.281 590 S C 0.047 174.589 174.600 -0.097 0.000 1.333 590 S CA -0.395 57.733 58.200 -0.121 0.000 1.052 590 S CB 0.079 63.223 63.200 -0.093 0.000 0.884 590 S HN 0.420 nan 8.310 nan 0.000 0.506 591 I N 2.792 123.278 120.570 -0.140 0.000 2.452 591 I HA 0.110 4.279 4.170 -0.002 0.000 0.287 591 I C 1.163 177.195 176.117 -0.142 0.000 1.079 591 I CA -0.176 60.992 61.300 -0.220 0.000 1.387 591 I CB 0.837 38.595 38.000 -0.403 0.000 1.404 591 I HN 0.796 nan 8.210 nan 0.000 0.522 592 A N 4.683 127.422 122.820 -0.136 0.000 2.208 592 A HA 0.068 4.386 4.320 -0.002 0.000 0.209 592 A C 1.017 178.533 177.584 -0.112 0.000 1.161 592 A CA 0.344 52.335 52.037 -0.076 0.000 0.782 592 A CB -0.242 18.773 19.000 0.025 0.000 0.816 592 A HN 0.706 nan 8.150 nan 0.000 0.477 593 S N -0.140 115.480 115.700 -0.134 0.000 2.638 593 S HA 0.584 5.053 4.470 -0.002 0.000 0.298 593 S C 0.256 174.881 174.600 0.041 0.000 1.111 593 S CA 0.031 58.149 58.200 -0.137 0.000 1.027 593 S CB 1.370 64.475 63.200 -0.158 0.000 1.064 593 S HN 0.680 nan 8.310 nan 0.000 0.525 594 S N 1.038 116.763 115.700 0.041 0.000 2.608 594 S HA 0.513 4.981 4.470 -0.002 0.000 0.261 594 S C 1.527 176.220 174.600 0.156 0.000 1.314 594 S CA -0.383 57.905 58.200 0.148 0.000 0.992 594 S CB 0.084 63.402 63.200 0.198 0.000 0.935 594 S HN 1.383 nan 8.310 nan 0.000 0.564 595 A N 1.264 124.095 122.820 0.020 0.000 1.948 595 A HA -0.119 4.200 4.320 -0.002 0.000 0.220 595 A C 2.111 179.525 177.584 -0.283 0.000 1.177 595 A CA 1.859 53.714 52.037 -0.304 0.000 0.636 595 A CB -1.304 17.530 19.000 -0.276 0.000 0.815 595 A HN 1.191 nan 8.150 nan 0.000 0.449 596 I N -3.562 116.973 120.570 -0.058 0.000 3.111 596 I HA 0.386 4.555 4.170 -0.002 0.000 0.272 596 I C 1.035 177.145 176.117 -0.011 0.000 1.268 596 I CA 0.412 61.702 61.300 -0.017 0.000 1.467 596 I CB -0.920 37.126 38.000 0.078 0.000 1.087 596 I HN 0.536 nan 8.210 nan 0.000 0.467 597 G N 1.705 110.504 108.800 -0.001 0.000 2.829 597 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.628 597 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.628 597 G C -0.074 174.747 174.900 -0.132 0.000 1.412 597 G CA 0.045 45.121 45.100 -0.040 0.000 0.864 597 G HN 0.323 nan 8.290 nan 0.000 0.544 598 D N -0.465 119.788 120.400 -0.244 0.000 2.309 598 D HA -0.015 4.624 4.640 -0.002 0.000 0.212 598 D C 1.824 178.226 176.300 0.170 0.000 0.968 598 D CA 1.169 55.040 54.000 -0.216 0.000 0.882 598 D CB -0.092 40.582 40.800 -0.210 0.000 0.918 598 D HN 0.293 nan 8.370 nan 0.000 0.503 599 F N -0.692 119.222 119.950 -0.060 0.000 2.678 599 F HA 0.294 4.822 4.527 0.001 0.000 0.305 599 F C 2.001 177.802 175.800 0.001 0.000 1.090 599 F CA -0.123 57.866 58.000 -0.019 0.000 1.272 599 F CB -0.100 38.897 39.000 -0.004 0.000 1.060 599 F HN -0.041 nan 8.300 nan 0.000 0.576 600 G N 1.442 110.341 108.800 0.166 0.000 2.168 600 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.263 600 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.263 600 G C 0.629 175.586 174.900 0.094 0.000 0.977 600 G CA 0.842 46.015 45.100 0.122 0.000 0.659 600 G HN 0.418 nan 8.290 nan 0.000 0.533 601 D N -1.002 119.460 120.400 0.103 0.000 2.395 601 D HA 0.357 4.996 4.640 -0.002 0.000 0.213 601 D C 1.130 177.451 176.300 0.035 0.000 1.110 601 D CA 0.539 54.583 54.000 0.074 0.000 0.835 601 D CB -0.289 40.573 40.800 0.104 0.000 0.965 601 D HN 0.515 nan 8.370 nan 0.000 0.505 602 S N -0.472 115.233 115.700 0.009 0.000 3.587 602 S HA -0.202 4.266 4.470 -0.002 0.000 0.337 602 S C 0.561 175.138 174.600 -0.038 0.000 1.119 602 S CA 0.853 59.028 58.200 -0.040 0.000 0.976 602 S CB -1.431 61.742 63.200 -0.045 0.000 0.922 602 S HN 0.586 nan 8.310 nan 0.000 0.503 603 K N 0.279 120.671 120.400 -0.013 0.000 2.619 603 K HA 0.158 4.476 4.320 -0.002 0.000 0.201 603 K C 0.338 176.923 176.600 -0.024 0.000 1.090 603 K CA 0.456 56.738 56.287 -0.009 0.000 1.063 603 K CB 1.188 33.704 32.500 0.026 0.000 0.810 603 K HN 0.577 nan 8.250 nan 0.000 0.506 604 T N -3.191 111.333 114.554 -0.051 0.000 2.838 604 T HA 0.643 4.991 4.350 -0.002 0.000 0.292 604 T C -1.072 173.626 174.700 -0.003 0.000 1.113 604 T CA -0.825 61.212 62.100 -0.105 0.000 1.008 604 T CB 2.185 70.839 68.868 -0.356 0.000 1.259 604 T HN -0.129 nan 8.240 nan 0.000 0.520 605 V N 0.396 120.239 119.914 -0.118 0.000 2.932 605 V HA 0.733 4.852 4.120 -0.002 0.000 0.307 605 V C -1.251 174.588 176.094 -0.426 0.000 1.147 605 V CA -0.335 61.832 62.300 -0.221 0.000 0.951 605 V CB 2.335 34.002 31.823 -0.261 0.000 1.031 605 V HN 1.269 nan 8.190 nan 0.000 0.426 606 S N 6.015 121.425 115.700 -0.485 0.000 2.599 606 S HA 0.875 5.343 4.470 -0.002 0.000 0.294 606 S C -1.092 173.177 174.600 -0.551 0.000 1.094 606 S CA -0.684 57.136 58.200 -0.632 0.000 0.931 606 S CB 1.853 64.736 63.200 -0.527 0.000 1.093 606 S HN 0.682 nan 8.310 nan 0.000 0.488 607 L N 0.524 121.374 121.223 -0.621 0.000 2.376 607 L HA 0.626 4.965 4.340 -0.002 0.000 0.258 607 L C -1.119 175.614 176.870 -0.228 0.000 1.013 607 L CA -0.801 53.829 54.840 -0.350 0.000 0.822 607 L CB 2.059 43.904 42.059 -0.356 0.000 1.388 607 L HN 0.715 nan 8.230 nan 0.000 0.413 608 C N 2.594 121.903 119.300 0.014 0.000 2.294 608 C HA 0.730 5.188 4.460 -0.002 0.000 0.319 608 C C -0.360 174.726 174.990 0.160 0.000 1.164 608 C CA -0.318 58.812 59.018 0.186 0.000 1.497 608 C CB 0.001 27.940 27.740 0.332 0.000 2.061 608 C HN 0.477 nan 8.230 nan 0.000 0.438 609 V N 6.252 126.246 119.914 0.132 0.000 2.448 609 V HA 0.440 4.559 4.120 -0.002 0.000 0.295 609 V C -0.162 176.058 176.094 0.210 0.000 1.025 609 V CA -0.585 61.801 62.300 0.144 0.000 0.859 609 V CB 1.756 33.551 31.823 -0.047 0.000 0.988 609 V HN 0.764 nan 8.190 nan 0.000 0.431 610 K N 4.603 125.142 120.400 0.231 0.000 2.258 610 K HA 0.322 4.641 4.320 -0.002 0.000 0.284 610 K C 0.057 176.777 176.600 0.201 0.000 1.051 610 K CA -0.223 56.197 56.287 0.221 0.000 0.923 610 K CB 0.634 33.266 32.500 0.220 0.000 1.046 610 K HN 0.634 nan 8.250 nan 0.000 0.474 611 R N 4.917 125.538 120.500 0.201 0.000 2.288 611 R HA 0.114 4.453 4.340 -0.002 0.000 0.330 611 R C -0.686 175.698 176.300 0.140 0.000 1.069 611 R CA -0.584 55.600 56.100 0.140 0.000 0.941 611 R CB 0.107 30.491 30.300 0.139 0.000 0.998 611 R HN 0.570 nan 8.270 nan 0.000 0.452 612 L N 6.458 127.763 121.223 0.138 0.000 2.385 612 L HA 0.186 4.525 4.340 -0.002 0.000 0.281 612 L C -1.169 175.781 176.870 0.133 0.000 1.106 612 L CA 0.376 55.319 54.840 0.171 0.000 0.856 612 L CB 1.034 43.214 42.059 0.200 0.000 1.186 612 L HN 0.319 nan 8.230 nan 0.000 0.453 613 V N 7.030 127.036 119.914 0.154 0.000 2.686 613 V HA 0.612 4.730 4.120 -0.002 0.000 0.306 613 V C -0.926 175.264 176.094 0.160 0.000 1.065 613 V CA -0.578 61.759 62.300 0.061 0.000 0.894 613 V CB 1.536 33.391 31.823 0.052 0.000 1.004 613 V HN 0.737 nan 8.190 nan 0.000 0.424 614 Y N 1.259 121.582 120.300 0.039 0.000 2.750 614 Y HA 0.815 5.364 4.550 -0.002 0.000 0.335 614 Y C -0.506 175.412 175.900 0.030 0.000 1.252 614 Y CA -1.028 57.094 58.100 0.036 0.000 1.064 614 Y CB 1.496 39.979 38.460 0.038 0.000 1.321 614 Y HN 0.563 nan 8.280 nan 0.000 0.451 615 T N 0.314 115.048 114.554 0.301 0.000 2.792 615 T HA 0.522 4.871 4.350 -0.002 0.000 0.280 615 T C -0.522 174.346 174.700 0.280 0.000 0.990 615 T CA -0.804 61.398 62.100 0.170 0.000 0.960 615 T CB 0.720 69.646 68.868 0.096 0.000 0.939 615 T HN 0.933 nan 8.240 nan 0.000 0.439 616 N N 1.644 120.471 118.700 0.212 0.000 2.288 616 N HA 0.087 4.825 4.740 -0.002 0.000 0.237 616 N C 0.638 176.217 175.510 0.115 0.000 1.311 616 N CA 0.001 53.173 53.050 0.203 0.000 0.909 616 N CB 0.096 38.674 38.487 0.153 0.000 1.167 616 N HN 0.743 nan 8.380 nan 0.000 0.476 617 D N -1.624 118.828 120.400 0.087 0.000 2.190 617 D HA -0.185 4.454 4.640 -0.002 0.000 0.200 617 D C 1.250 177.579 176.300 0.047 0.000 0.992 617 D CA 1.481 55.514 54.000 0.056 0.000 0.854 617 D CB -0.304 40.522 40.800 0.043 0.000 0.936 617 D HN 0.622 nan 8.370 nan 0.000 0.462 618 A N -0.408 122.440 122.820 0.048 0.000 2.238 618 A HA 0.509 4.827 4.320 -0.002 0.000 0.208 618 A C 2.033 179.637 177.584 0.034 0.000 1.177 618 A CA 0.556 52.614 52.037 0.036 0.000 0.804 618 A CB -0.627 18.392 19.000 0.032 0.000 0.823 618 A HN 0.530 nan 8.150 nan 0.000 0.482 619 G N -0.599 108.227 108.800 0.043 0.000 2.176 619 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.253 619 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.253 619 G C -0.173 174.745 174.900 0.029 0.000 0.979 619 G CA 0.262 45.384 45.100 0.038 0.000 0.641 619 G HN 0.649 nan 8.290 nan 0.000 0.530 620 E N 0.206 120.420 120.200 0.024 0.000 2.229 620 E HA 0.456 4.805 4.350 -0.002 0.000 0.283 620 E C 0.367 176.952 176.600 -0.026 0.000 1.030 620 E CA -0.545 55.855 56.400 0.001 0.000 0.836 620 E CB 2.651 32.348 29.700 -0.004 0.000 1.068 620 E HN 0.313 nan 8.360 nan 0.000 0.401 621 V N 4.858 124.747 119.914 -0.042 0.000 2.485 621 V HA 0.048 4.167 4.120 -0.002 0.000 0.287 621 V C -0.488 175.504 176.094 -0.170 0.000 1.022 621 V CA -0.034 62.214 62.300 -0.086 0.000 1.067 621 V CB 0.414 32.207 31.823 -0.050 0.000 0.967 621 V HN 0.398 nan 8.190 nan 0.000 0.479 622 V N 8.241 127.935 119.914 -0.365 0.000 2.459 622 V HA 0.572 4.690 4.120 -0.002 0.000 0.295 622 V C -0.083 175.712 176.094 -0.500 0.000 1.029 622 V CA -0.969 61.027 62.300 -0.506 0.000 0.874 622 V CB 1.841 33.129 31.823 -0.891 0.000 0.985 622 V HN 0.777 nan 8.190 nan 0.000 0.438 623 K N 3.220 123.466 120.400 -0.257 0.000 2.265 623 K HA 0.461 4.780 4.320 -0.002 0.000 0.267 623 K C 0.376 176.931 176.600 -0.075 0.000 0.994 623 K CA -0.241 55.964 56.287 -0.137 0.000 0.860 623 K CB 1.754 34.208 32.500 -0.076 0.000 1.099 623 K HN 0.876 nan 8.250 nan 0.000 0.448 624 G N 1.611 110.411 108.800 -0.001 0.000 2.380 624 G HA2 0.152 4.111 3.960 -0.002 0.000 0.242 624 G HA3 0.152 4.111 3.960 -0.002 0.000 0.242 624 G C 1.192 176.095 174.900 0.005 0.000 1.298 624 G CA -0.566 44.563 45.100 0.049 0.000 0.878 624 G HN 0.288 nan 8.290 nan 0.000 0.542 625 V N 2.395 122.289 119.914 -0.034 0.000 2.220 625 V HA -0.265 3.854 4.120 -0.002 0.000 0.246 625 V C 2.938 178.994 176.094 -0.064 0.000 1.049 625 V CA 2.231 64.462 62.300 -0.115 0.000 1.003 625 V CB -1.029 30.608 31.823 -0.310 0.000 0.634 625 V HN 0.888 nan 8.190 nan 0.000 0.444 626 C N 0.823 120.108 119.300 -0.025 0.000 2.453 626 C HA -0.122 4.337 4.460 -0.002 0.000 0.277 626 C C 3.404 178.463 174.990 0.114 0.000 1.262 626 C CA 1.431 60.498 59.018 0.081 0.000 1.718 626 C CB -1.087 26.738 27.740 0.141 0.000 2.031 626 C HN 0.812 nan 8.230 nan 0.000 0.480 627 S N 0.756 116.523 115.700 0.112 0.000 2.399 627 S HA -0.173 4.296 4.470 -0.002 0.000 0.231 627 S C 1.618 176.197 174.600 -0.034 0.000 1.022 627 S CA 1.773 60.010 58.200 0.062 0.000 0.983 627 S CB -0.748 62.532 63.200 0.134 0.000 0.803 627 S HN 0.743 nan 8.310 nan 0.000 0.480 628 N N 0.516 119.206 118.700 -0.017 0.000 2.250 628 N HA 0.028 4.766 4.740 -0.002 0.000 0.181 628 N C 1.450 176.905 175.510 -0.093 0.000 1.017 628 N CA 1.150 54.158 53.050 -0.071 0.000 0.866 628 N CB -0.368 38.098 38.487 -0.036 0.000 0.985 628 N HN 0.514 nan 8.380 nan 0.000 0.429 629 F N 2.539 122.399 119.950 -0.151 0.000 2.075 629 F HA -0.091 4.435 4.527 -0.002 0.000 0.297 629 F C 2.125 177.813 175.800 -0.187 0.000 1.113 629 F CA 1.151 59.058 58.000 -0.154 0.000 1.218 629 F CB -0.686 38.231 39.000 -0.139 0.000 0.984 629 F HN -0.115 nan 8.300 nan 0.000 0.472 630 L N -0.371 120.591 121.223 -0.434 0.000 1.994 630 L HA -0.291 4.048 4.340 -0.002 0.000 0.208 630 L C 2.551 179.127 176.870 -0.490 0.000 1.071 630 L CA 1.612 56.153 54.840 -0.499 0.000 0.745 630 L CB -1.096 40.781 42.059 -0.303 0.000 0.892 630 L HN 0.241 nan 8.230 nan 0.000 0.431 631 C N -0.372 118.629 119.300 -0.499 0.000 2.466 631 C HA -0.084 4.375 4.460 -0.002 0.000 0.283 631 C C 1.879 176.277 174.990 -0.987 0.000 1.472 631 C CA 0.260 58.750 59.018 -0.880 0.000 1.765 631 C CB -1.080 26.098 27.740 -0.938 0.000 1.724 631 C HN 0.489 nan 8.230 nan 0.000 0.560 632 D N -0.036 119.991 120.400 -0.622 0.000 2.367 632 D HA 0.170 4.809 4.640 -0.002 0.000 0.207 632 D C 0.718 176.767 176.300 -0.418 0.000 1.034 632 D CA 0.084 53.798 54.000 -0.477 0.000 0.861 632 D CB -0.023 40.594 40.800 -0.304 0.000 0.943 632 D HN 0.407 nan 8.370 nan 0.000 0.515 633 L N 1.608 122.533 121.223 -0.496 0.000 2.578 633 L HA -0.044 4.295 4.340 -0.002 0.000 0.279 633 L C 0.766 177.499 176.870 -0.228 0.000 1.227 633 L CA 0.593 55.189 54.840 -0.406 0.000 0.900 633 L CB 0.429 42.232 42.059 -0.427 0.000 1.144 633 L HN -0.315 nan 8.230 nan 0.000 0.496 634 K N 4.296 124.601 120.400 -0.158 0.000 2.156 634 K HA 0.445 4.764 4.320 -0.002 0.000 0.254 634 K C -2.333 174.243 176.600 -0.040 0.000 0.950 634 K CA -2.136 54.106 56.287 -0.075 0.000 0.849 634 K CB 1.433 33.897 32.500 -0.060 0.000 1.100 634 K HN 0.170 nan 8.250 nan 0.000 0.434 635 P HA -0.033 nan 4.420 nan 0.000 0.262 635 P C 0.687 177.993 177.300 0.009 0.000 1.182 635 P CA 1.063 64.179 63.100 0.027 0.000 0.761 635 P CB 0.386 32.113 31.700 0.045 0.000 0.795 636 G N 1.713 110.519 108.800 0.011 0.000 2.284 636 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.230 636 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.230 636 G C 0.477 175.361 174.900 -0.027 0.000 1.021 636 G CA -0.032 45.068 45.100 -0.001 0.000 0.619 636 G HN 0.581 nan 8.290 nan 0.000 0.510 637 S N 1.662 117.332 115.700 -0.050 0.000 2.579 637 S HA 0.457 4.926 4.470 -0.002 0.000 0.275 637 S C 0.415 174.958 174.600 -0.096 0.000 1.345 637 S CA -0.010 58.149 58.200 -0.069 0.000 1.031 637 S CB 0.964 64.107 63.200 -0.095 0.000 0.892 637 S HN 0.563 nan 8.310 nan 0.000 0.529 638 E N 0.307 120.462 120.200 -0.075 0.000 2.318 638 E HA 0.606 4.954 4.350 -0.002 0.000 0.265 638 E C -0.870 175.668 176.600 -0.103 0.000 1.069 638 E CA -0.712 55.626 56.400 -0.104 0.000 0.893 638 E CB 1.337 30.982 29.700 -0.091 0.000 1.076 638 E HN 0.250 nan 8.360 nan 0.000 0.414 639 V N 1.143 120.950 119.914 -0.178 0.000 2.851 639 V HA 0.235 4.354 4.120 -0.002 0.000 0.307 639 V C -1.707 174.289 176.094 -0.163 0.000 1.129 639 V CA -0.815 61.380 62.300 -0.175 0.000 0.932 639 V CB 1.927 33.408 31.823 -0.569 0.000 1.024 639 V HN 0.566 nan 8.190 nan 0.000 0.426 640 K N 7.014 127.353 120.400 -0.101 0.000 2.253 640 K HA 0.613 4.931 4.320 -0.002 0.000 0.277 640 K C -0.923 175.647 176.600 -0.050 0.000 1.053 640 K CA -0.203 56.026 56.287 -0.096 0.000 0.892 640 K CB 1.499 33.946 32.500 -0.088 0.000 1.102 640 K HN 0.561 nan 8.250 nan 0.000 0.469 641 I N 2.177 122.723 120.570 -0.040 0.000 2.493 641 I HA 0.259 4.427 4.170 -0.002 0.000 0.298 641 I C 0.391 176.520 176.117 0.020 0.000 0.998 641 I CA -0.539 60.765 61.300 0.007 0.000 1.137 641 I CB 2.114 40.131 38.000 0.029 0.000 1.310 641 I HN 0.664 nan 8.210 nan 0.000 0.445 642 T N 1.202 115.801 114.554 0.076 0.000 2.907 642 T HA 0.919 5.268 4.350 -0.002 0.000 0.290 642 T C 0.030 174.825 174.700 0.158 0.000 1.066 642 T CA -0.149 62.041 62.100 0.150 0.000 1.012 642 T CB 1.966 70.901 68.868 0.112 0.000 1.184 642 T HN 1.200 nan 8.240 nan 0.000 0.522 643 G N 1.097 110.018 108.800 0.200 0.000 2.451 643 G HA2 0.067 4.026 3.960 -0.002 0.000 0.208 643 G HA3 0.067 4.026 3.960 -0.002 0.000 0.208 643 G C -3.005 172.019 174.900 0.206 0.000 1.248 643 G CA -0.391 44.800 45.100 0.151 0.000 0.989 643 G HN 0.876 nan 8.290 nan 0.000 0.559 644 P HA 0.498 nan 4.420 nan 0.000 0.272 644 P C 0.006 177.352 177.300 0.077 0.000 1.240 644 P CA 0.664 63.826 63.100 0.105 0.000 0.791 644 P CB 1.473 33.253 31.700 0.134 0.000 0.978 645 V N -3.353 116.592 119.914 0.051 0.000 2.962 645 V HA 0.948 5.067 4.120 -0.002 0.000 0.313 645 V C -0.302 175.815 176.094 0.038 0.000 1.099 645 V CA -0.229 62.095 62.300 0.041 0.000 0.971 645 V CB 1.093 32.933 31.823 0.028 0.000 1.028 645 V HN 1.067 nan 8.190 nan 0.000 0.430 646 G N 2.689 111.515 108.800 0.044 0.000 2.784 646 G HA2 0.004 3.962 3.960 -0.002 0.000 0.686 646 G HA3 0.004 3.962 3.960 -0.002 0.000 0.686 646 G C -0.568 174.372 174.900 0.067 0.000 1.156 646 G CA -0.087 45.045 45.100 0.054 0.000 0.757 646 G HN 1.221 nan 8.290 nan 0.000 0.642 647 K N 0.346 120.793 120.400 0.078 0.000 2.585 647 K HA 0.170 4.489 4.320 -0.002 0.000 0.210 647 K C 1.372 178.042 176.600 0.118 0.000 1.294 647 K CA 0.310 56.648 56.287 0.085 0.000 1.025 647 K CB 1.183 33.723 32.500 0.067 0.000 1.076 647 K HN 0.423 nan 8.250 nan 0.000 0.613 648 E N 1.316 121.595 120.200 0.131 0.000 2.072 648 E HA -0.025 4.323 4.350 -0.002 0.000 0.191 648 E C 1.191 177.944 176.600 0.255 0.000 0.985 648 E CA 1.343 57.842 56.400 0.166 0.000 0.801 648 E CB 0.240 30.029 29.700 0.147 0.000 0.750 648 E HN 0.040 nan 8.360 nan 0.000 0.452 649 M N 1.093 120.850 119.600 0.261 0.000 2.637 649 M HA 0.244 4.723 4.480 -0.002 0.000 0.286 649 M C -0.385 176.148 176.300 0.389 0.000 1.246 649 M CA -0.101 55.423 55.300 0.374 0.000 0.978 649 M CB -0.293 32.446 32.600 0.233 0.000 1.417 649 M HN 0.027 nan 8.290 nan 0.000 0.487 650 L N 0.985 122.373 121.223 0.274 0.000 2.439 650 L HA 0.278 4.616 4.340 -0.002 0.000 0.269 650 L C 0.669 177.532 176.870 -0.012 0.000 1.179 650 L CA -0.160 54.740 54.840 0.100 0.000 0.828 650 L CB 0.462 42.549 42.059 0.047 0.000 1.106 650 L HN 0.256 nan 8.230 nan 0.000 0.467 651 M N 2.792 122.131 119.600 -0.434 0.000 2.245 651 M HA 0.192 4.671 4.480 -0.002 0.000 0.330 651 M C -2.199 173.888 176.300 -0.355 0.000 1.098 651 M CA -1.406 53.454 55.300 -0.733 0.000 1.172 651 M CB -0.134 31.826 32.600 -1.067 0.000 1.467 651 M HN 0.241 nan 8.290 nan 0.000 0.454 652 P HA 0.106 nan 4.420 nan 0.000 0.276 652 P C -0.287 176.866 177.300 -0.246 0.000 1.230 652 P CA -0.055 62.767 63.100 -0.463 0.000 0.776 652 P CB 0.608 31.741 31.700 -0.947 0.000 0.888 653 K N 1.051 121.365 120.400 -0.144 0.000 2.063 653 K HA -0.143 4.175 4.320 -0.002 0.000 0.208 653 K C 0.689 177.344 176.600 0.092 0.000 1.048 653 K CA 1.096 57.362 56.287 -0.035 0.000 0.928 653 K CB -0.357 32.141 32.500 -0.003 0.000 0.713 653 K HN 0.572 nan 8.250 nan 0.000 0.442 654 D N 1.264 121.695 120.400 0.051 0.000 2.472 654 D HA -0.045 4.594 4.640 -0.002 0.000 0.248 654 D C -1.660 174.715 176.300 0.126 0.000 1.174 654 D CA -1.398 52.652 54.000 0.084 0.000 0.883 654 D CB 1.077 41.931 40.800 0.089 0.000 1.149 654 D HN 0.059 nan 8.370 nan 0.000 0.488 655 P HA 0.021 nan 4.420 nan 0.000 0.249 655 P C -0.190 176.938 177.300 -0.287 0.000 1.229 655 P CA 0.437 63.434 63.100 -0.172 0.000 0.788 655 P CB 0.268 31.710 31.700 -0.430 0.000 1.072 656 N N -0.544 118.056 118.700 -0.166 0.000 2.184 656 N HA 0.211 4.949 4.740 -0.002 0.000 0.206 656 N C 0.690 176.159 175.510 -0.069 0.000 1.151 656 N CA -0.307 52.610 53.050 -0.223 0.000 0.878 656 N CB 0.241 38.650 38.487 -0.130 0.000 1.014 656 N HN 0.042 nan 8.380 nan 0.000 0.512 657 A N 0.498 123.376 122.820 0.096 0.000 2.455 657 A HA 0.230 4.549 4.320 -0.002 0.000 0.244 657 A C 0.328 178.101 177.584 0.314 0.000 1.099 657 A CA 0.435 52.624 52.037 0.253 0.000 0.786 657 A CB 0.124 19.283 19.000 0.266 0.000 1.051 657 A HN 0.114 nan 8.150 nan 0.000 0.508 658 T N 0.833 115.604 114.554 0.362 0.000 2.758 658 T HA 0.500 4.848 4.350 -0.002 0.000 0.285 658 T C -0.714 174.240 174.700 0.423 0.000 0.981 658 T CA -0.184 62.133 62.100 0.362 0.000 0.965 658 T CB 0.678 69.716 68.868 0.283 0.000 0.927 658 T HN 0.446 nan 8.240 nan 0.000 0.448 659 V N 5.888 126.055 119.914 0.421 0.000 2.350 659 V HA 0.475 4.593 4.120 -0.002 0.000 0.285 659 V C -0.190 176.092 176.094 0.314 0.000 1.014 659 V CA -0.787 61.750 62.300 0.395 0.000 0.831 659 V CB 1.092 33.099 31.823 0.306 0.000 1.000 659 V HN 0.792 nan 8.190 nan 0.000 0.433 660 I N 5.936 126.662 120.570 0.259 0.000 2.321 660 I HA 0.478 4.646 4.170 -0.002 0.000 0.291 660 I C -0.043 176.058 176.117 -0.026 0.000 0.998 660 I CA 0.009 61.388 61.300 0.133 0.000 1.227 660 I CB 1.397 39.433 38.000 0.059 0.000 1.368 660 I HN 0.477 nan 8.210 nan 0.000 0.466 661 M N 7.707 127.179 119.600 -0.214 0.000 2.181 661 M HA 0.510 4.989 4.480 -0.002 0.000 0.323 661 M C -1.185 174.825 176.300 -0.484 0.000 1.004 661 M CA -0.320 54.508 55.300 -0.788 0.000 0.941 661 M CB 1.550 33.271 32.600 -1.466 0.000 1.579 661 M HN 0.337 nan 8.290 nan 0.000 0.427 662 L N 3.146 124.172 121.223 -0.328 0.000 2.345 662 L HA 0.867 5.206 4.340 -0.002 0.000 0.274 662 L C 0.084 177.086 176.870 0.220 0.000 0.999 662 L CA -0.585 54.247 54.840 -0.013 0.000 0.849 662 L CB 1.411 43.412 42.059 -0.097 0.000 1.220 662 L HN 0.822 nan 8.230 nan 0.000 0.422 663 G N 0.791 109.763 108.800 0.286 0.000 2.642 663 G HA2 0.753 4.711 3.960 -0.002 0.000 0.293 663 G HA3 0.753 4.711 3.960 -0.002 0.000 0.293 663 G C -0.961 174.043 174.900 0.173 0.000 1.341 663 G CA -0.508 44.768 45.100 0.294 0.000 0.916 663 G HN 0.356 nan 8.290 nan 0.000 0.474 664 T N -1.651 112.951 114.554 0.080 0.000 2.848 664 T HA 0.690 5.038 4.350 -0.002 0.000 0.285 664 T C 1.011 175.744 174.700 0.056 0.000 0.995 664 T CA 0.537 62.668 62.100 0.051 0.000 0.970 664 T CB 1.315 70.163 68.868 -0.034 0.000 0.976 664 T HN 2.367 nan 8.240 nan 0.000 0.441 665 G N 3.288 112.150 108.800 0.103 0.000 2.634 665 G HA2 -0.401 3.558 3.960 -0.002 0.000 0.309 665 G HA3 -0.401 3.558 3.960 -0.002 0.000 0.309 665 G C 1.226 176.238 174.900 0.185 0.000 1.265 665 G CA 1.516 46.691 45.100 0.125 0.000 0.998 665 G HN 1.997 nan 8.290 nan 0.000 0.551 666 T N -0.690 114.002 114.554 0.230 0.000 3.077 666 T HA 0.219 4.568 4.350 -0.002 0.000 0.269 666 T C 2.324 177.227 174.700 0.339 0.000 1.146 666 T CA 1.545 63.831 62.100 0.310 0.000 1.091 666 T CB -0.502 68.585 68.868 0.365 0.000 0.892 666 T HN 1.760 nan 8.240 nan 0.000 0.533 667 G N 1.153 110.096 108.800 0.238 0.000 2.498 667 G HA2 -0.056 3.903 3.960 -0.002 0.000 0.219 667 G HA3 -0.056 3.903 3.960 -0.002 0.000 0.219 667 G C 1.251 176.176 174.900 0.042 0.000 1.119 667 G CA 0.491 45.667 45.100 0.127 0.000 0.766 667 G HN 0.545 nan 8.290 nan 0.000 0.552 668 I N 1.579 122.259 120.570 0.183 0.000 2.361 668 I HA -0.055 4.114 4.170 -0.002 0.000 0.251 668 I C 2.915 179.095 176.117 0.105 0.000 1.133 668 I CA 0.975 62.427 61.300 0.254 0.000 1.413 668 I CB -0.397 37.889 38.000 0.477 0.000 1.073 668 I HN 0.215 nan 8.210 nan 0.000 0.424 669 A N 1.889 124.781 122.820 0.120 0.000 1.916 669 A HA -0.280 4.038 4.320 -0.002 0.000 0.224 669 A C 0.134 177.659 177.584 -0.098 0.000 1.366 669 A CA 2.939 55.005 52.037 0.050 0.000 0.692 669 A CB -2.691 16.352 19.000 0.071 0.000 0.841 669 A HN 0.488 nan 8.150 nan 0.000 0.480 670 P HA -0.060 nan 4.420 nan 0.000 0.225 670 P C 0.961 177.976 177.300 -0.476 0.000 1.156 670 P CA 0.891 63.750 63.100 -0.402 0.000 0.787 670 P CB -0.213 31.168 31.700 -0.532 0.000 0.802 671 F N 0.586 120.372 119.950 -0.274 0.000 2.293 671 F HA 0.128 4.654 4.527 -0.003 0.000 0.297 671 F C 2.799 178.619 175.800 0.033 0.000 1.089 671 F CA 0.183 58.012 58.000 -0.285 0.000 1.377 671 F CB -1.370 37.507 39.000 -0.205 0.000 1.051 671 F HN -0.138 nan 8.300 nan 0.000 0.511 672 R N -0.077 120.580 120.500 0.261 0.000 2.092 672 R HA -0.133 4.205 4.340 -0.002 0.000 0.231 672 R C 2.512 179.005 176.300 0.323 0.000 1.119 672 R CA 1.372 57.669 56.100 0.327 0.000 0.970 672 R CB -0.406 29.895 30.300 0.002 0.000 0.864 672 R HN 0.211 nan 8.270 nan 0.000 0.440 673 S N -0.068 115.747 115.700 0.191 0.000 2.351 673 S HA -0.155 4.314 4.470 -0.002 0.000 0.220 673 S C 1.700 176.505 174.600 0.341 0.000 1.035 673 S CA 1.331 59.665 58.200 0.223 0.000 1.031 673 S CB -0.365 62.941 63.200 0.177 0.000 0.928 673 S HN 0.353 nan 8.310 nan 0.000 0.433 674 F N 1.781 121.756 119.950 0.043 0.000 2.063 674 F HA -0.101 4.424 4.527 -0.003 0.000 0.298 674 F C 2.180 177.930 175.800 -0.084 0.000 1.109 674 F CA 1.109 59.080 58.000 -0.049 0.000 1.212 674 F CB -1.056 37.909 39.000 -0.058 0.000 0.973 674 F HN 0.217 nan 8.300 nan 0.000 0.480 675 L N -2.661 118.683 121.223 0.202 0.000 2.093 675 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 675 L C 2.328 179.139 176.870 -0.099 0.000 1.085 675 L CA 1.096 55.936 54.840 0.001 0.000 0.755 675 L CB -0.798 41.254 42.059 -0.013 0.000 0.904 675 L HN 0.154 nan 8.230 nan 0.000 0.435 676 W N 0.773 122.058 121.300 -0.025 0.000 2.355 676 W HA -0.202 4.456 4.660 -0.004 0.000 0.309 676 W C 2.805 179.376 176.519 0.087 0.000 1.206 676 W CA 1.586 58.960 57.345 0.048 0.000 1.284 676 W CB -0.116 29.415 29.460 0.118 0.000 1.145 676 W HN 0.027 nan 8.180 nan 0.000 0.502 677 K N -0.281 120.262 120.400 0.238 0.000 2.097 677 K HA -0.175 4.144 4.320 -0.002 0.000 0.205 677 K C 1.884 178.516 176.600 0.054 0.000 1.050 677 K CA 1.572 57.944 56.287 0.142 0.000 0.938 677 K CB -0.296 32.161 32.500 -0.070 0.000 0.718 677 K HN 0.121 nan 8.250 nan 0.000 0.442 678 M N -0.850 118.647 119.600 -0.172 0.000 2.160 678 M HA -0.027 4.452 4.480 -0.002 0.000 0.264 678 M C 1.192 177.133 176.300 -0.600 0.000 1.073 678 M CA 1.501 56.507 55.300 -0.489 0.000 1.142 678 M CB 0.081 32.022 32.600 -1.099 0.000 1.358 678 M HN 0.074 nan 8.290 nan 0.000 0.422 679 F N -2.552 117.293 119.950 -0.175 0.000 2.712 679 F HA 0.185 4.710 4.527 -0.003 0.000 0.297 679 F C 1.117 176.933 175.800 0.027 0.000 1.114 679 F CA 0.010 57.907 58.000 -0.171 0.000 1.305 679 F CB 0.324 39.062 39.000 -0.437 0.000 1.086 679 F HN -0.059 nan 8.300 nan 0.000 0.599 680 F N 0.853 120.775 119.950 -0.048 0.000 2.639 680 F HA 0.344 4.871 4.527 0.000 0.000 0.302 680 F C 0.060 175.886 175.800 0.043 0.000 1.097 680 F CA -0.613 57.314 58.000 -0.121 0.000 1.294 680 F CB -0.590 38.080 39.000 -0.550 0.000 1.027 680 F HN -0.087 nan 8.300 nan 0.000 0.550 681 E N -0.323 120.039 120.200 0.270 0.000 2.356 681 E HA 0.361 4.710 4.350 -0.002 0.000 0.275 681 E C -0.759 175.919 176.600 0.130 0.000 0.904 681 E CA -0.859 55.659 56.400 0.197 0.000 0.757 681 E CB 2.745 32.655 29.700 0.351 0.000 1.232 681 E HN -0.118 nan 8.360 nan 0.000 0.442 682 K N 1.893 122.263 120.400 -0.050 0.000 2.358 682 K HA 0.424 4.743 4.320 -0.002 0.000 0.260 682 K C -1.463 175.009 176.600 -0.213 0.000 0.956 682 K CA -0.575 55.691 56.287 -0.034 0.000 0.834 682 K CB 0.916 33.402 32.500 -0.023 0.000 1.102 682 K HN 0.478 nan 8.250 nan 0.000 0.431 683 H N 0.765 119.885 119.070 0.083 0.000 2.589 683 H HA 0.033 4.588 4.556 -0.001 0.000 0.351 683 H C 0.806 176.175 175.328 0.069 0.000 1.074 683 H CA -0.633 55.463 56.048 0.079 0.000 1.203 683 H CB 1.902 31.729 29.762 0.108 0.000 1.558 683 H HN 0.655 nan 8.280 nan 0.000 0.522 684 E N 1.921 122.196 120.200 0.126 0.000 2.058 684 E HA -0.237 4.112 4.350 -0.002 0.000 0.194 684 E C 0.727 177.388 176.600 0.101 0.000 0.997 684 E CA 1.691 58.142 56.400 0.085 0.000 0.801 684 E CB 0.023 29.755 29.700 0.052 0.000 0.746 684 E HN 0.756 nan 8.360 nan 0.000 0.450 685 D N -0.432 120.044 120.400 0.126 0.000 2.378 685 D HA -0.173 4.465 4.640 -0.002 0.000 0.222 685 D C -0.141 176.275 176.300 0.193 0.000 0.980 685 D CA 0.459 54.530 54.000 0.118 0.000 0.907 685 D CB -0.132 40.721 40.800 0.089 0.000 0.899 685 D HN 0.359 nan 8.370 nan 0.000 0.527 686 Y N 0.177 120.503 120.300 0.043 0.000 2.299 686 Y HA 0.249 4.797 4.550 -0.003 0.000 0.318 686 Y C -1.818 174.113 175.900 0.051 0.000 1.205 686 Y CA -0.811 57.300 58.100 0.017 0.000 1.106 686 Y CB 1.234 39.665 38.460 -0.047 0.000 1.246 686 Y HN -0.289 nan 8.280 nan 0.000 0.415 687 Q N 6.570 126.169 119.800 -0.336 0.000 2.290 687 Q HA 0.265 4.604 4.340 -0.002 0.000 0.269 687 Q C -1.468 174.225 176.000 -0.512 0.000 1.016 687 Q CA -0.731 54.894 55.803 -0.296 0.000 0.754 687 Q CB 2.296 30.968 28.738 -0.111 0.000 1.247 687 Q HN 0.756 nan 8.270 nan 0.000 0.451 688 F N 3.276 122.828 119.950 -0.663 0.000 2.504 688 F HA 0.158 4.684 4.527 -0.003 0.000 0.369 688 F C 0.726 176.352 175.800 -0.289 0.000 1.082 688 F CA 0.569 58.240 58.000 -0.548 0.000 1.216 688 F CB 0.494 39.187 39.000 -0.512 0.000 1.108 688 F HN 0.410 nan 8.300 nan 0.000 0.554 689 N N 3.159 121.286 118.700 -0.955 0.000 2.184 689 N HA 0.182 4.921 4.740 -0.002 0.000 0.234 689 N C 0.418 175.483 175.510 -0.743 0.000 1.282 689 N CA 0.247 52.915 53.050 -0.635 0.000 0.877 689 N CB 0.777 39.058 38.487 -0.343 0.000 1.184 689 N HN 0.755 nan 8.380 nan 0.000 0.510 690 G N 0.141 108.074 108.800 -1.444 0.000 2.574 690 G HA2 0.438 4.397 3.960 -0.002 0.000 0.248 690 G HA3 0.438 4.397 3.960 -0.002 0.000 0.248 690 G C -0.765 173.975 174.900 -0.267 0.000 1.422 690 G CA -0.274 44.403 45.100 -0.705 0.000 1.051 690 G HN 0.151 nan 8.290 nan 0.000 0.560 691 L N 0.142 121.462 121.223 0.161 0.000 2.305 691 L HA 0.772 5.110 4.340 -0.002 0.000 0.284 691 L C 0.110 177.303 176.870 0.538 0.000 1.013 691 L CA -0.691 54.342 54.840 0.321 0.000 0.819 691 L CB 1.191 43.364 42.059 0.190 0.000 1.227 691 L HN 0.601 nan 8.230 nan 0.000 0.417 692 A N 5.065 128.246 122.820 0.602 0.000 2.303 692 A HA 0.618 4.937 4.320 -0.002 0.000 0.320 692 A C -1.727 176.121 177.584 0.441 0.000 1.192 692 A CA -0.441 51.903 52.037 0.511 0.000 0.821 692 A CB 0.509 19.818 19.000 0.515 0.000 1.188 692 A HN 0.754 nan 8.150 nan 0.000 0.492 693 W N 4.216 125.587 121.300 0.118 0.000 2.424 693 W HA 0.558 5.217 4.660 -0.002 0.000 0.318 693 W C -1.978 174.448 176.519 -0.155 0.000 1.016 693 W CA -1.487 55.806 57.345 -0.087 0.000 1.268 693 W CB 1.561 30.982 29.460 -0.065 0.000 1.297 693 W HN 0.555 nan 8.180 nan 0.000 0.428 694 L N 6.487 127.755 121.223 0.075 0.000 2.307 694 L HA 0.642 4.980 4.340 -0.002 0.000 0.284 694 L C -1.663 174.998 176.870 -0.350 0.000 1.023 694 L CA -0.213 54.545 54.840 -0.136 0.000 0.810 694 L CB 0.824 42.791 42.059 -0.153 0.000 1.231 694 L HN 0.180 nan 8.230 nan 0.000 0.423 695 F N 6.128 125.990 119.950 -0.147 0.000 2.427 695 F HA 0.551 5.077 4.527 -0.002 0.000 0.348 695 F C -0.594 175.223 175.800 0.028 0.000 1.125 695 F CA -0.504 57.445 58.000 -0.085 0.000 0.989 695 F CB 1.774 40.688 39.000 -0.144 0.000 1.165 695 F HN 0.334 nan 8.300 nan 0.000 0.442 696 L N 3.669 125.053 121.223 0.267 0.000 2.349 696 L HA 0.842 5.181 4.340 -0.002 0.000 0.278 696 L C -0.312 176.758 176.870 0.334 0.000 0.996 696 L CA -0.258 54.783 54.840 0.335 0.000 0.825 696 L CB 1.575 43.899 42.059 0.441 0.000 1.243 696 L HN 0.569 nan 8.230 nan 0.000 0.412 697 G N 5.002 113.949 108.800 0.246 0.000 2.370 697 G HA2 0.605 4.564 3.960 -0.002 0.000 0.317 697 G HA3 0.605 4.564 3.960 -0.002 0.000 0.317 697 G C -1.003 173.992 174.900 0.157 0.000 1.162 697 G CA -0.145 45.079 45.100 0.206 0.000 0.922 697 G HN 0.872 nan 8.290 nan 0.000 0.454 698 V N 0.431 120.429 119.914 0.140 0.000 3.141 698 V HA 0.749 4.867 4.120 -0.002 0.000 0.312 698 V C -2.106 174.047 176.094 0.097 0.000 1.157 698 V CA -2.053 60.304 62.300 0.094 0.000 1.041 698 V CB 2.337 34.188 31.823 0.047 0.000 1.071 698 V HN 0.425 nan 8.190 nan 0.000 0.441 699 P HA 0.102 nan 4.420 nan 0.000 0.220 699 P C 0.543 177.875 177.300 0.053 0.000 1.154 699 P CA 1.463 64.612 63.100 0.083 0.000 0.830 699 P CB 0.280 32.025 31.700 0.076 0.000 0.803 700 T N -4.950 109.621 114.554 0.028 0.000 2.865 700 T HA 0.414 4.762 4.350 -0.002 0.000 0.294 700 T C 0.997 175.686 174.700 -0.018 0.000 1.119 700 T CA -0.428 61.678 62.100 0.009 0.000 1.007 700 T CB 1.285 70.157 68.868 0.006 0.000 1.225 700 T HN -0.270 nan 8.240 nan 0.000 0.515 701 S N 0.694 116.378 115.700 -0.026 0.000 2.423 701 S HA -0.071 4.397 4.470 -0.002 0.000 0.231 701 S C 2.119 176.676 174.600 -0.071 0.000 1.014 701 S CA 1.347 59.513 58.200 -0.056 0.000 0.965 701 S CB -0.553 62.626 63.200 -0.034 0.000 0.785 701 S HN 0.908 nan 8.310 nan 0.000 0.495 702 S N 0.841 116.511 115.700 -0.051 0.000 2.515 702 S HA 0.101 4.570 4.470 -0.002 0.000 0.231 702 S C 1.341 175.898 174.600 -0.071 0.000 0.987 702 S CA 0.340 58.505 58.200 -0.059 0.000 0.936 702 S CB -0.108 63.066 63.200 -0.043 0.000 0.766 702 S HN 0.309 nan 8.310 nan 0.000 0.528 703 S N 1.013 116.676 115.700 -0.062 0.000 2.557 703 S HA 0.384 4.852 4.470 -0.002 0.000 0.223 703 S C 0.333 174.885 174.600 -0.080 0.000 0.969 703 S CA -0.417 57.750 58.200 -0.054 0.000 0.927 703 S CB -0.211 62.981 63.200 -0.014 0.000 0.806 703 S HN 0.418 nan 8.310 nan 0.000 0.489 704 L N 2.254 123.397 121.223 -0.133 0.000 2.453 704 L HA 0.267 4.606 4.340 -0.002 0.000 0.272 704 L C -0.316 176.459 176.870 -0.158 0.000 1.182 704 L CA 0.104 54.824 54.840 -0.199 0.000 0.858 704 L CB 0.383 42.234 42.059 -0.347 0.000 1.120 704 L HN 0.122 nan 8.230 nan 0.000 0.474 705 L N 4.638 125.811 121.223 -0.084 0.000 2.305 705 L HA 0.295 4.634 4.340 -0.002 0.000 0.284 705 L C -0.619 176.204 176.870 -0.078 0.000 1.013 705 L CA -0.774 53.955 54.840 -0.185 0.000 0.819 705 L CB 0.851 42.859 42.059 -0.084 0.000 1.227 705 L HN 0.574 nan 8.230 nan 0.000 0.417 706 Y N 0.868 121.107 120.300 -0.101 0.000 4.177 706 Y HA -0.340 4.208 4.550 -0.003 0.000 0.227 706 Y C 1.717 177.423 175.900 -0.323 0.000 1.154 706 Y CA 0.963 58.882 58.100 -0.301 0.000 1.887 706 Y CB -1.845 36.275 38.460 -0.568 0.000 1.594 706 Y HN 0.641 nan 8.280 nan 0.000 0.668 707 K N 1.039 121.465 120.400 0.043 0.000 2.020 707 K HA -0.293 4.026 4.320 -0.002 0.000 0.212 707 K C 2.000 178.723 176.600 0.206 0.000 1.050 707 K CA 2.032 58.453 56.287 0.223 0.000 0.929 707 K CB -0.194 32.352 32.500 0.077 0.000 0.714 707 K HN 0.656 nan 8.250 nan 0.000 0.443 708 E N 0.361 120.621 120.200 0.100 0.000 2.118 708 E HA -0.238 4.111 4.350 -0.002 0.000 0.195 708 E C 1.663 178.338 176.600 0.126 0.000 0.992 708 E CA 1.464 57.926 56.400 0.105 0.000 0.804 708 E CB 0.087 29.825 29.700 0.064 0.000 0.741 708 E HN 0.421 nan 8.360 nan 0.000 0.458 709 E N -0.571 119.674 120.200 0.075 0.000 2.047 709 E HA -0.148 4.201 4.350 -0.002 0.000 0.191 709 E C 1.872 178.548 176.600 0.126 0.000 0.987 709 E CA 0.967 57.433 56.400 0.111 0.000 0.799 709 E CB -0.134 29.590 29.700 0.039 0.000 0.752 709 E HN 0.303 nan 8.360 nan 0.000 0.449 710 F N 1.556 121.641 119.950 0.226 0.000 2.293 710 F HA -0.082 4.444 4.527 -0.002 0.000 0.300 710 F C 2.053 177.990 175.800 0.228 0.000 1.086 710 F CA 0.844 58.992 58.000 0.247 0.000 1.375 710 F CB -0.505 38.715 39.000 0.367 0.000 1.045 710 F HN 0.018 nan 8.300 nan 0.000 0.516 711 E N 0.093 120.498 120.200 0.341 0.000 2.152 711 E HA -0.150 4.198 4.350 -0.002 0.000 0.192 711 E C 2.089 178.789 176.600 0.167 0.000 0.983 711 E CA 0.765 57.294 56.400 0.215 0.000 0.818 711 E CB -0.066 29.739 29.700 0.175 0.000 0.758 711 E HN 0.386 nan 8.360 nan 0.000 0.467 712 K N 0.279 120.795 120.400 0.193 0.000 2.057 712 K HA -0.060 4.259 4.320 -0.002 0.000 0.206 712 K C 2.155 178.877 176.600 0.205 0.000 1.050 712 K CA 1.110 57.517 56.287 0.201 0.000 0.935 712 K CB -0.062 32.604 32.500 0.278 0.000 0.715 712 K HN 0.122 nan 8.250 nan 0.000 0.439 713 M N 0.829 120.501 119.600 0.120 0.000 2.108 713 M HA -0.195 4.284 4.480 -0.002 0.000 0.261 713 M C 2.227 178.480 176.300 -0.078 0.000 1.066 713 M CA 1.415 56.596 55.300 -0.199 0.000 1.107 713 M CB -0.216 31.965 32.600 -0.698 0.000 1.356 713 M HN -0.079 nan 8.290 nan 0.000 0.406 714 K N 1.035 121.529 120.400 0.158 0.000 2.026 714 K HA -0.192 4.127 4.320 -0.002 0.000 0.208 714 K C 1.702 178.300 176.600 -0.004 0.000 1.048 714 K CA 1.879 58.216 56.287 0.083 0.000 0.929 714 K CB -0.413 32.073 32.500 -0.023 0.000 0.713 714 K HN 0.423 nan 8.250 nan 0.000 0.439 715 E N 0.570 120.785 120.200 0.025 0.000 2.118 715 E HA -0.250 4.099 4.350 -0.002 0.000 0.195 715 E C 1.560 178.172 176.600 0.020 0.000 0.992 715 E CA 1.706 58.117 56.400 0.018 0.000 0.804 715 E CB -0.136 29.587 29.700 0.039 0.000 0.741 715 E HN 0.479 nan 8.360 nan 0.000 0.458 716 K N -0.641 119.782 120.400 0.039 0.000 2.400 716 K HA 0.148 4.467 4.320 -0.002 0.000 0.194 716 K C 0.373 176.994 176.600 0.036 0.000 1.033 716 K CA 0.836 57.154 56.287 0.052 0.000 1.021 716 K CB 0.634 33.200 32.500 0.111 0.000 0.808 716 K HN 0.069 nan 8.250 nan 0.000 0.505 717 A N 2.095 124.902 122.820 -0.022 0.000 3.410 717 A HA 0.294 4.613 4.320 -0.002 0.000 0.276 717 A C -2.173 175.384 177.584 -0.045 0.000 0.995 717 A CA -1.034 50.995 52.037 -0.014 0.000 0.934 717 A CB 0.719 19.685 19.000 -0.057 0.000 1.191 717 A HN 0.110 nan 8.150 nan 0.000 0.511 718 P HA -0.167 nan 4.420 nan 0.000 0.221 718 P C 0.789 178.032 177.300 -0.096 0.000 1.145 718 P CA 1.185 64.238 63.100 -0.078 0.000 0.795 718 P CB 0.566 32.231 31.700 -0.059 0.000 0.775 719 E N 1.085 121.252 120.200 -0.055 0.000 2.011 719 E HA -0.069 4.280 4.350 -0.002 0.000 0.191 719 E C 1.438 178.000 176.600 -0.063 0.000 0.979 719 E CA 1.054 57.417 56.400 -0.061 0.000 0.822 719 E CB -0.926 28.756 29.700 -0.030 0.000 0.782 719 E HN 0.412 nan 8.360 nan 0.000 0.459 720 N N 0.622 119.337 118.700 0.025 0.000 2.421 720 N HA -0.052 4.687 4.740 -0.002 0.000 0.201 720 N C -0.515 175.149 175.510 0.256 0.000 1.198 720 N CA 0.022 53.146 53.050 0.124 0.000 0.838 720 N CB -0.312 38.281 38.487 0.176 0.000 1.011 720 N HN -0.055 nan 8.380 nan 0.000 0.463 721 F N 1.142 120.995 119.950 -0.163 0.000 2.539 721 F HA 0.509 5.035 4.527 -0.002 0.000 0.328 721 F C -0.827 174.753 175.800 -0.367 0.000 1.148 721 F CA -1.578 56.244 58.000 -0.298 0.000 0.940 721 F CB 1.292 39.863 39.000 -0.715 0.000 1.194 721 F HN -0.160 nan 8.300 nan 0.000 0.438 722 R N 5.442 125.444 120.500 -0.829 0.000 2.562 722 R HA 0.721 5.060 4.340 -0.002 0.000 0.298 722 R C -1.864 173.748 176.300 -1.146 0.000 0.961 722 R CA -1.252 54.193 56.100 -1.091 0.000 0.881 722 R CB 2.590 31.946 30.300 -1.574 0.000 1.159 722 R HN 0.602 nan 8.270 nan 0.000 0.450 723 L N 2.165 122.764 121.223 -1.040 0.000 2.381 723 L HA 0.475 4.814 4.340 -0.002 0.000 0.274 723 L C -1.478 174.949 176.870 -0.738 0.000 0.988 723 L CA -0.136 54.149 54.840 -0.925 0.000 0.824 723 L CB 1.969 43.433 42.059 -0.992 0.000 1.263 723 L HN 0.551 nan 8.230 nan 0.000 0.410 724 D N 4.876 124.848 120.400 -0.714 0.000 2.788 724 D HA 0.334 4.973 4.640 -0.002 0.000 0.247 724 D C -1.302 174.811 176.300 -0.313 0.000 1.236 724 D CA -0.043 53.661 54.000 -0.494 0.000 0.898 724 D CB 1.617 42.159 40.800 -0.430 0.000 1.401 724 D HN 0.199 nan 8.370 nan 0.000 0.549 725 F N 1.100 121.067 119.950 0.028 0.000 2.404 725 F HA 0.496 5.022 4.527 -0.003 0.000 0.339 725 F C 0.787 176.661 175.800 0.123 0.000 1.105 725 F CA -1.214 56.836 58.000 0.084 0.000 1.087 725 F CB 1.602 40.651 39.000 0.082 0.000 1.143 725 F HN 0.267 nan 8.300 nan 0.000 0.491 726 A N 3.228 126.263 122.820 0.359 0.000 2.786 726 A HA 0.578 4.896 4.320 -0.002 0.000 0.346 726 A C -0.927 176.780 177.584 0.205 0.000 1.265 726 A CA -0.523 51.669 52.037 0.258 0.000 0.858 726 A CB -0.278 18.878 19.000 0.259 0.000 1.118 726 A HN 0.491 nan 8.150 nan 0.000 0.482 727 V N 3.371 123.381 119.914 0.160 0.000 2.287 727 V HA 0.015 4.134 4.120 -0.002 0.000 0.246 727 V C 1.792 177.933 176.094 0.077 0.000 1.165 727 V CA 0.768 63.130 62.300 0.103 0.000 1.088 727 V CB -0.432 31.432 31.823 0.069 0.000 1.242 727 V HN 1.047 nan 8.190 nan 0.000 0.497 728 S N 4.464 120.227 115.700 0.104 0.000 2.387 728 S HA -0.241 4.228 4.470 -0.002 0.000 0.230 728 S C 1.707 176.303 174.600 -0.006 0.000 1.035 728 S CA 1.282 59.510 58.200 0.046 0.000 1.014 728 S CB -0.248 63.091 63.200 0.231 0.000 0.836 728 S HN 0.674 nan 8.310 nan 0.000 0.466 729 R N 0.768 121.289 120.500 0.035 0.000 2.317 729 R HA 0.316 4.654 4.340 -0.002 0.000 0.208 729 R C 1.231 177.535 176.300 0.007 0.000 0.914 729 R CA 0.566 56.676 56.100 0.018 0.000 1.060 729 R CB 0.181 30.503 30.300 0.036 0.000 1.015 729 R HN 0.628 nan 8.270 nan 0.000 0.498 730 E N -1.025 119.181 120.200 0.009 0.000 2.676 730 E HA 0.106 4.454 4.350 -0.002 0.000 0.225 730 E C -0.367 176.239 176.600 0.009 0.000 0.944 730 E CA 0.045 56.451 56.400 0.010 0.000 1.156 730 E CB 1.085 30.795 29.700 0.017 0.000 1.117 730 E HN 0.168 nan 8.360 nan 0.000 0.523 731 Q N 0.648 120.450 119.800 0.003 0.000 2.423 731 Q HA 0.650 4.989 4.340 -0.002 0.000 0.278 731 Q C -1.323 174.661 176.000 -0.026 0.000 1.097 731 Q CA -0.751 55.054 55.803 0.004 0.000 0.809 731 Q CB 3.601 32.358 28.738 0.032 0.000 1.391 731 Q HN -0.140 nan 8.270 nan 0.000 0.428 732 V N 1.846 121.746 119.914 -0.023 0.000 3.012 732 V HA 0.317 4.436 4.120 -0.002 0.000 0.307 732 V C -1.054 175.023 176.094 -0.029 0.000 1.166 732 V CA -0.803 61.473 62.300 -0.041 0.000 0.974 732 V CB 2.447 34.245 31.823 -0.042 0.000 1.040 732 V HN 0.958 nan 8.190 nan 0.000 0.428 733 N N 2.000 120.678 118.700 -0.037 0.000 2.366 733 N HA 0.174 4.912 4.740 -0.002 0.000 0.277 733 N C 0.550 176.043 175.510 -0.029 0.000 1.275 733 N CA -0.265 52.767 53.050 -0.031 0.000 0.964 733 N CB 0.273 38.739 38.487 -0.035 0.000 1.167 733 N HN 0.536 nan 8.380 nan 0.000 0.568 734 D N -0.416 119.967 120.400 -0.028 0.000 2.221 734 D HA -0.124 4.515 4.640 -0.002 0.000 0.204 734 D C 0.825 177.111 176.300 -0.024 0.000 0.982 734 D CA 1.316 55.301 54.000 -0.024 0.000 0.857 734 D CB -0.012 40.774 40.800 -0.024 0.000 0.934 734 D HN 0.603 nan 8.370 nan 0.000 0.475 735 K N -0.378 120.006 120.400 -0.028 0.000 2.525 735 K HA 0.136 4.455 4.320 -0.002 0.000 0.192 735 K C 1.156 177.738 176.600 -0.029 0.000 1.029 735 K CA 0.491 56.762 56.287 -0.027 0.000 1.029 735 K CB 0.482 32.965 32.500 -0.028 0.000 0.814 735 K HN 0.113 nan 8.250 nan 0.000 0.503 736 G N 2.221 111.002 108.800 -0.032 0.000 2.136 736 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.242 736 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.242 736 G C -0.567 174.303 174.900 -0.051 0.000 0.989 736 G CA -0.129 44.950 45.100 -0.036 0.000 0.682 736 G HN 0.403 nan 8.290 nan 0.000 0.522 737 E N 0.699 120.863 120.200 -0.060 0.000 2.259 737 E HA 0.351 4.700 4.350 -0.002 0.000 0.281 737 E C 0.421 176.941 176.600 -0.133 0.000 1.027 737 E CA -0.679 55.668 56.400 -0.088 0.000 0.838 737 E CB 1.170 30.827 29.700 -0.072 0.000 1.066 737 E HN 0.252 nan 8.360 nan 0.000 0.401 738 K N 2.095 122.367 120.400 -0.213 0.000 2.550 738 K HA -0.106 4.212 4.320 -0.002 0.000 0.280 738 K C 0.210 176.602 176.600 -0.346 0.000 0.987 738 K CA 0.245 56.336 56.287 -0.327 0.000 1.048 738 K CB 0.257 32.416 32.500 -0.568 0.000 0.879 738 K HN 0.321 nan 8.250 nan 0.000 0.491 739 M N 5.648 125.128 119.600 -0.201 0.000 3.254 739 M HA 0.062 4.541 4.480 -0.002 0.000 0.257 739 M C -1.238 175.065 176.300 0.005 0.000 1.490 739 M CA 0.349 55.606 55.300 -0.072 0.000 1.620 739 M CB -0.538 32.070 32.600 0.014 0.000 1.157 739 M HN 0.299 nan 8.290 nan 0.000 0.541 740 Y N 1.046 121.371 120.300 0.041 0.000 2.356 740 Y HA 0.202 4.750 4.550 -0.002 0.000 0.341 740 Y C 1.481 177.413 175.900 0.053 0.000 1.343 740 Y CA -0.700 57.425 58.100 0.042 0.000 1.570 740 Y CB 0.082 38.554 38.460 0.019 0.000 1.558 740 Y HN 0.539 nan 8.280 nan 0.000 0.557 741 I N 0.713 121.428 120.570 0.242 0.000 2.127 741 I HA -0.328 3.840 4.170 -0.002 0.000 0.241 741 I C 2.279 178.416 176.117 0.032 0.000 1.075 741 I CA 1.588 62.971 61.300 0.138 0.000 1.334 741 I CB -0.274 37.783 38.000 0.096 0.000 1.040 741 I HN 0.702 nan 8.210 nan 0.000 0.405 742 Q N -0.351 119.461 119.800 0.020 0.000 2.291 742 Q HA -0.162 4.177 4.340 -0.002 0.000 0.206 742 Q C 1.836 177.820 176.000 -0.027 0.000 0.976 742 Q CA 1.979 57.755 55.803 -0.046 0.000 0.875 742 Q CB -1.252 27.475 28.738 -0.018 0.000 0.927 742 Q HN 0.457 nan 8.270 nan 0.000 0.450 743 T N 1.304 115.881 114.554 0.038 0.000 2.812 743 T HA -0.079 4.270 4.350 -0.002 0.000 0.264 743 T C 1.804 176.523 174.700 0.032 0.000 1.042 743 T CA 1.454 63.568 62.100 0.023 0.000 1.140 743 T CB -0.094 68.786 68.868 0.020 0.000 0.870 743 T HN 0.263 nan 8.240 nan 0.000 0.445 744 R N 0.984 121.541 120.500 0.094 0.000 2.115 744 R HA 0.216 4.555 4.340 -0.002 0.000 0.226 744 R C 2.183 178.620 176.300 0.229 0.000 1.100 744 R CA 1.186 57.404 56.100 0.198 0.000 0.980 744 R CB -0.543 29.965 30.300 0.346 0.000 0.875 744 R HN 0.367 nan 8.270 nan 0.000 0.445 745 M N -0.567 119.011 119.600 -0.036 0.000 2.175 745 M HA -0.001 4.477 4.480 -0.002 0.000 0.264 745 M C 2.157 178.411 176.300 -0.078 0.000 1.063 745 M CA 1.665 56.802 55.300 -0.271 0.000 1.119 745 M CB -0.186 32.068 32.600 -0.577 0.000 1.377 745 M HN 0.286 nan 8.290 nan 0.000 0.415 746 A N 0.130 122.906 122.820 -0.072 0.000 2.019 746 A HA -0.195 4.124 4.320 -0.002 0.000 0.219 746 A C 1.956 179.499 177.584 -0.068 0.000 1.164 746 A CA 1.379 53.376 52.037 -0.067 0.000 0.644 746 A CB -0.643 18.319 19.000 -0.064 0.000 0.805 746 A HN 0.593 nan 8.150 nan 0.000 0.449 747 Q N -2.100 117.632 119.800 -0.112 0.000 2.437 747 Q HA -0.103 4.236 4.340 -0.002 0.000 0.210 747 Q C -0.007 175.755 176.000 -0.395 0.000 0.972 747 Q CA 0.921 56.560 55.803 -0.274 0.000 0.903 747 Q CB -0.076 28.416 28.738 -0.408 0.000 0.967 747 Q HN 0.895 nan 8.270 nan 0.000 0.486 748 Y N -1.855 118.504 120.300 0.098 0.000 2.719 748 Y HA 0.387 4.936 4.550 -0.002 0.000 0.251 748 Y C 1.360 177.309 175.900 0.081 0.000 1.159 748 Y CA -0.309 57.885 58.100 0.156 0.000 1.166 748 Y CB 0.130 38.761 38.460 0.286 0.000 1.219 748 Y HN 0.023 nan 8.280 nan 0.000 0.551 749 A N 0.019 122.906 122.820 0.113 0.000 2.032 749 A HA -0.180 4.139 4.320 -0.002 0.000 0.221 749 A C 2.087 179.755 177.584 0.140 0.000 1.165 749 A CA 1.851 53.928 52.037 0.068 0.000 0.645 749 A CB -0.074 18.920 19.000 -0.010 0.000 0.807 749 A HN 0.320 nan 8.150 nan 0.000 0.453 750 E N 0.106 120.404 120.200 0.164 0.000 2.008 750 E HA -0.161 4.187 4.350 -0.002 0.000 0.191 750 E C 1.930 178.665 176.600 0.226 0.000 0.986 750 E CA 1.469 57.988 56.400 0.197 0.000 0.807 750 E CB -0.619 29.173 29.700 0.154 0.000 0.766 750 E HN 0.723 nan 8.360 nan 0.000 0.450 751 E N 1.334 121.681 120.200 0.245 0.000 2.086 751 E HA -0.178 4.171 4.350 -0.002 0.000 0.200 751 E C 2.302 179.053 176.600 0.252 0.000 1.012 751 E CA 1.011 57.575 56.400 0.273 0.000 0.812 751 E CB -0.404 29.549 29.700 0.422 0.000 0.743 751 E HN 0.152 nan 8.360 nan 0.000 0.453 752 L N -0.273 121.084 121.223 0.222 0.000 2.083 752 L HA -0.152 4.187 4.340 -0.002 0.000 0.209 752 L C 2.410 179.388 176.870 0.181 0.000 1.083 752 L CA 1.111 56.027 54.840 0.127 0.000 0.752 752 L CB -0.446 41.603 42.059 -0.017 0.000 0.899 752 L HN 0.428 nan 8.230 nan 0.000 0.433 753 W N 1.177 122.499 121.300 0.037 0.000 2.381 753 W HA -0.162 4.497 4.660 -0.002 0.000 0.301 753 W C 2.207 178.780 176.519 0.091 0.000 1.205 753 W CA 0.884 58.255 57.345 0.042 0.000 1.285 753 W CB 0.151 29.611 29.460 -0.000 0.000 1.133 753 W HN 0.147 nan 8.180 nan 0.000 0.521 754 E N 1.120 121.252 120.200 -0.114 0.000 2.038 754 E HA -0.240 4.109 4.350 -0.002 0.000 0.195 754 E C 2.255 178.770 176.600 -0.141 0.000 1.000 754 E CA 1.760 58.049 56.400 -0.186 0.000 0.803 754 E CB -1.033 28.657 29.700 -0.016 0.000 0.750 754 E HN 0.427 nan 8.360 nan 0.000 0.448 755 L N 0.395 121.620 121.223 0.004 0.000 2.012 755 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 755 L C 2.683 179.577 176.870 0.039 0.000 1.073 755 L CA 0.927 55.804 54.840 0.063 0.000 0.748 755 L CB -0.561 41.594 42.059 0.160 0.000 0.891 755 L HN 0.111 nan 8.230 nan 0.000 0.431 756 L N -0.274 120.979 121.223 0.051 0.000 2.349 756 L HA -0.220 4.119 4.340 -0.002 0.000 0.220 756 L C 2.494 179.419 176.870 0.093 0.000 1.130 756 L CA 1.171 56.099 54.840 0.147 0.000 0.791 756 L CB -0.339 41.931 42.059 0.351 0.000 0.918 756 L HN 0.286 nan 8.230 nan 0.000 0.444 757 K N -0.197 120.096 120.400 -0.178 0.000 2.243 757 K HA 0.005 4.324 4.320 -0.002 0.000 0.201 757 K C 0.573 177.147 176.600 -0.043 0.000 1.051 757 K CA 0.292 56.456 56.287 -0.205 0.000 0.970 757 K CB 0.228 32.425 32.500 -0.506 0.000 0.755 757 K HN 0.276 nan 8.250 nan 0.000 0.465 758 K N 1.167 121.550 120.400 -0.028 0.000 2.219 758 K HA 0.013 4.331 4.320 -0.002 0.000 0.258 758 K C 0.394 177.005 176.600 0.019 0.000 1.008 758 K CA -0.008 56.282 56.287 0.005 0.000 0.928 758 K CB 0.550 33.064 32.500 0.024 0.000 0.983 758 K HN -0.009 nan 8.250 nan 0.000 0.484 759 D N 0.859 121.271 120.400 0.020 0.000 2.305 759 D HA -0.091 4.548 4.640 -0.002 0.000 0.206 759 D C 0.628 176.929 176.300 0.003 0.000 0.974 759 D CA 0.748 54.749 54.000 0.002 0.000 0.871 759 D CB 0.095 40.905 40.800 0.015 0.000 0.947 759 D HN 0.517 nan 8.370 nan 0.000 0.516 760 N N 0.584 119.328 118.700 0.073 0.000 2.276 760 N HA -0.035 4.703 4.740 -0.002 0.000 0.212 760 N C -0.251 175.424 175.510 0.274 0.000 1.127 760 N CA -0.011 53.153 53.050 0.191 0.000 0.834 760 N CB -0.089 38.511 38.487 0.189 0.000 1.014 760 N HN -0.252 nan 8.380 nan 0.000 0.491 761 T N 1.499 116.122 114.554 0.116 0.000 2.743 761 T HA 0.365 4.714 4.350 -0.002 0.000 0.293 761 T C -0.919 173.814 174.700 0.054 0.000 0.945 761 T CA -0.103 62.100 62.100 0.173 0.000 1.030 761 T CB 0.124 69.064 68.868 0.120 0.000 0.912 761 T HN 0.012 nan 8.240 nan 0.000 0.483 762 F N 2.174 122.197 119.950 0.122 0.000 2.495 762 F HA 0.584 5.110 4.527 -0.002 0.000 0.327 762 F C -0.010 175.777 175.800 -0.021 0.000 1.103 762 F CA -1.093 56.928 58.000 0.034 0.000 0.949 762 F CB 1.550 40.607 39.000 0.095 0.000 1.142 762 F HN 0.175 nan 8.300 nan 0.000 0.457 763 V N 3.642 123.497 119.914 -0.098 0.000 2.513 763 V HA 0.460 4.578 4.120 -0.002 0.000 0.299 763 V C -1.174 174.624 176.094 -0.494 0.000 1.035 763 V CA -1.005 61.138 62.300 -0.261 0.000 0.889 763 V CB 1.612 33.138 31.823 -0.496 0.000 0.988 763 V HN 0.568 nan 8.190 nan 0.000 0.440 764 Y N 3.728 123.911 120.300 -0.195 0.000 2.442 764 Y HA 0.690 5.239 4.550 -0.002 0.000 0.344 764 Y C -0.038 175.820 175.900 -0.071 0.000 0.976 764 Y CA -0.609 57.452 58.100 -0.065 0.000 1.040 764 Y CB 2.184 40.747 38.460 0.171 0.000 1.228 764 Y HN 0.521 nan 8.280 nan 0.000 0.451 765 M N 3.891 123.571 119.600 0.133 0.000 2.326 765 M HA 0.704 5.182 4.480 -0.002 0.000 0.306 765 M C -1.940 174.461 176.300 0.169 0.000 1.054 765 M CA -0.376 54.990 55.300 0.110 0.000 0.922 765 M CB 1.521 34.082 32.600 -0.064 0.000 1.632 765 M HN 0.875 nan 8.290 nan 0.000 0.436 766 C N 3.972 123.363 119.300 0.152 0.000 2.891 766 C HA 0.955 5.414 4.460 -0.002 0.000 0.342 766 C C 0.156 175.034 174.990 -0.187 0.000 1.126 766 C CA 0.998 59.998 59.018 -0.030 0.000 1.322 766 C CB 0.913 28.560 27.740 -0.156 0.000 1.763 766 C HN 1.164 nan 8.230 nan 0.000 0.491 767 G N 3.920 112.378 108.800 -0.570 0.000 2.181 767 G HA2 0.084 4.042 3.960 -0.002 0.000 0.098 767 G HA3 0.084 4.042 3.960 -0.002 0.000 0.098 767 G C -1.074 173.224 174.900 -1.004 0.000 1.237 767 G CA -0.374 44.189 45.100 -0.895 0.000 1.238 767 G HN 1.032 nan 8.290 nan 0.000 0.468 768 L N 1.493 122.372 121.223 -0.575 0.000 2.499 768 L HA 0.227 4.566 4.340 -0.002 0.000 0.273 768 L C 1.966 178.667 176.870 -0.283 0.000 1.195 768 L CA -0.225 54.371 54.840 -0.406 0.000 0.882 768 L CB 0.429 42.335 42.059 -0.256 0.000 1.133 768 L HN 0.573 nan 8.230 nan 0.000 0.483 769 K N 2.922 123.189 120.400 -0.221 0.000 2.160 769 K HA -0.180 4.139 4.320 -0.002 0.000 0.206 769 K C 1.902 178.453 176.600 -0.082 0.000 1.047 769 K CA 1.593 57.810 56.287 -0.116 0.000 0.930 769 K CB -0.191 32.268 32.500 -0.068 0.000 0.720 769 K HN 0.994 nan 8.250 nan 0.000 0.450 770 G N 2.175 110.913 108.800 -0.103 0.000 2.404 770 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.215 770 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.215 770 G C 1.454 176.312 174.900 -0.069 0.000 1.174 770 G CA 0.993 46.042 45.100 -0.084 0.000 0.780 770 G HN 0.424 nan 8.290 nan 0.000 0.537 771 M N 0.476 120.020 119.600 -0.094 0.000 2.596 771 M HA -0.160 4.319 4.480 -0.002 0.000 0.254 771 M C 1.643 177.946 176.300 0.004 0.000 1.088 771 M CA 2.139 57.401 55.300 -0.063 0.000 1.027 771 M CB -0.813 31.743 32.600 -0.073 0.000 1.368 771 M HN 0.356 nan 8.290 nan 0.000 0.476 772 E N 1.136 121.355 120.200 0.032 0.000 2.274 772 E HA -0.132 4.216 4.350 -0.002 0.000 0.194 772 E C 1.858 178.529 176.600 0.118 0.000 0.996 772 E CA 1.013 57.476 56.400 0.106 0.000 0.840 772 E CB -0.110 29.657 29.700 0.112 0.000 0.772 772 E HN 0.528 nan 8.360 nan 0.000 0.491 773 K N 1.276 121.715 120.400 0.065 0.000 2.067 773 K HA -0.007 4.312 4.320 -0.002 0.000 0.203 773 K C 2.120 178.745 176.600 0.042 0.000 1.048 773 K CA 1.319 57.640 56.287 0.056 0.000 0.954 773 K CB -0.765 31.754 32.500 0.031 0.000 0.737 773 K HN 0.106 nan 8.250 nan 0.000 0.444 774 G N 1.741 110.555 108.800 0.024 0.000 2.545 774 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.222 774 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.222 774 G C 1.515 176.395 174.900 -0.034 0.000 1.126 774 G CA 1.452 46.553 45.100 0.000 0.000 0.754 774 G HN 0.364 nan 8.290 nan 0.000 0.583 775 I N 0.865 121.430 120.570 -0.009 0.000 2.179 775 I HA -0.154 4.014 4.170 -0.002 0.000 0.242 775 I C 2.273 178.279 176.117 -0.185 0.000 1.088 775 I CA 1.507 62.776 61.300 -0.050 0.000 1.357 775 I CB -0.471 37.611 38.000 0.137 0.000 1.051 775 I HN 0.117 nan 8.210 nan 0.000 0.409 776 D N 1.200 121.590 120.400 -0.017 0.000 2.117 776 D HA -0.181 4.457 4.640 -0.002 0.000 0.197 776 D C 1.685 177.920 176.300 -0.109 0.000 0.987 776 D CA 1.427 55.444 54.000 0.028 0.000 0.829 776 D CB -0.318 40.630 40.800 0.245 0.000 0.961 776 D HN 0.421 nan 8.370 nan 0.000 0.460 777 D N 0.777 121.131 120.400 -0.077 0.000 2.144 777 D HA -0.076 4.562 4.640 -0.002 0.000 0.199 777 D C 2.387 178.595 176.300 -0.153 0.000 0.984 777 D CA 0.422 54.371 54.000 -0.084 0.000 0.834 777 D CB -0.005 40.764 40.800 -0.052 0.000 0.955 777 D HN 0.314 nan 8.370 nan 0.000 0.465 778 I N 0.671 121.121 120.570 -0.200 0.000 2.163 778 I HA -0.241 3.928 4.170 -0.002 0.000 0.240 778 I C 2.429 178.337 176.117 -0.349 0.000 1.081 778 I CA 0.767 61.926 61.300 -0.234 0.000 1.353 778 I CB -0.188 37.680 38.000 -0.220 0.000 1.054 778 I HN -0.053 nan 8.210 nan 0.000 0.407 779 M N 0.221 119.478 119.600 -0.571 0.000 2.064 779 M HA -0.150 4.328 4.480 -0.002 0.000 0.260 779 M C 2.490 178.423 176.300 -0.611 0.000 1.073 779 M CA 1.345 56.157 55.300 -0.813 0.000 1.124 779 M CB -1.533 30.007 32.600 -1.766 0.000 1.326 779 M HN 0.208 nan 8.290 nan 0.000 0.410 780 V N 1.155 120.835 119.914 -0.389 0.000 2.258 780 V HA -0.419 3.700 4.120 -0.002 0.000 0.259 780 V C 2.623 178.590 176.094 -0.212 0.000 1.076 780 V CA 3.636 65.869 62.300 -0.113 0.000 1.084 780 V CB -0.968 30.857 31.823 0.003 0.000 0.706 780 V HN 0.739 nan 8.190 nan 0.000 0.461 781 S N -1.049 114.514 115.700 -0.229 0.000 2.423 781 S HA -0.065 4.404 4.470 -0.002 0.000 0.231 781 S C 1.869 176.291 174.600 -0.297 0.000 1.014 781 S CA 1.762 59.835 58.200 -0.212 0.000 0.965 781 S CB -0.541 62.569 63.200 -0.150 0.000 0.785 781 S HN 0.610 nan 8.310 nan 0.000 0.495 782 L N 1.083 122.016 121.223 -0.482 0.000 2.056 782 L HA 0.055 4.394 4.340 -0.002 0.000 0.207 782 L C 3.140 179.487 176.870 -0.872 0.000 1.078 782 L CA 1.209 55.651 54.840 -0.663 0.000 0.749 782 L CB -0.687 40.836 42.059 -0.894 0.000 0.901 782 L HN 0.472 nan 8.230 nan 0.000 0.433 783 A N -0.226 121.911 122.820 -1.138 0.000 1.873 783 A HA -0.125 4.193 4.320 -0.002 0.000 0.215 783 A C 2.509 179.955 177.584 -0.231 0.000 1.186 783 A CA 1.529 53.091 52.037 -0.792 0.000 0.616 783 A CB -0.832 17.775 19.000 -0.655 0.000 0.823 783 A HN 0.367 nan 8.150 nan 0.000 0.442 784 A N -0.183 122.508 122.820 -0.214 0.000 1.940 784 A HA -0.200 4.118 4.320 -0.002 0.000 0.219 784 A C 2.058 179.596 177.584 -0.077 0.000 1.176 784 A CA 2.045 54.020 52.037 -0.105 0.000 0.631 784 A CB -0.474 18.470 19.000 -0.094 0.000 0.814 784 A HN 0.524 nan 8.150 nan 0.000 0.446 785 K N -0.564 119.772 120.400 -0.106 0.000 2.211 785 K HA -0.153 4.166 4.320 -0.002 0.000 0.204 785 K C 0.363 176.974 176.600 0.019 0.000 1.047 785 K CA 1.593 57.853 56.287 -0.044 0.000 0.935 785 K CB -0.122 32.346 32.500 -0.053 0.000 0.728 785 K HN 0.488 nan 8.250 nan 0.000 0.452 786 D N -1.446 118.988 120.400 0.056 0.000 2.363 786 D HA 0.136 4.774 4.640 -0.002 0.000 0.214 786 D C 0.299 176.638 176.300 0.065 0.000 1.093 786 D CA 0.421 54.490 54.000 0.114 0.000 0.837 786 D CB 1.112 42.073 40.800 0.269 0.000 0.948 786 D HN 0.246 nan 8.370 nan 0.000 0.507 787 G N 1.019 109.833 108.800 0.024 0.000 2.160 787 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.244 787 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.244 787 G C 0.056 174.958 174.900 0.004 0.000 1.022 787 G CA -0.299 44.806 45.100 0.008 0.000 0.741 787 G HN 0.358 nan 8.290 nan 0.000 0.508 788 I N 0.499 121.070 120.570 0.001 0.000 2.406 788 I HA 0.325 4.493 4.170 -0.002 0.000 0.290 788 I C -0.507 175.595 176.117 -0.024 0.000 0.999 788 I CA -0.921 60.374 61.300 -0.009 0.000 1.124 788 I CB 1.783 39.804 38.000 0.036 0.000 1.289 788 I HN 0.072 nan 8.210 nan 0.000 0.441 789 D N 6.200 126.597 120.400 -0.005 0.000 2.339 789 D HA -0.005 4.633 4.640 -0.002 0.000 0.241 789 D C 0.839 177.166 176.300 0.045 0.000 1.183 789 D CA -0.269 53.734 54.000 0.004 0.000 0.859 789 D CB 0.875 41.665 40.800 -0.017 0.000 1.067 789 D HN 0.588 nan 8.370 nan 0.000 0.484 790 W N 5.557 126.805 121.300 -0.087 0.000 2.318 790 W HA -0.257 4.402 4.660 -0.002 0.000 0.313 790 W C 0.818 177.331 176.519 -0.012 0.000 1.221 790 W CA 0.672 57.992 57.345 -0.041 0.000 1.266 790 W CB -0.006 29.373 29.460 -0.135 0.000 1.150 790 W HN 0.386 nan 8.180 nan 0.000 0.496 791 I N 1.322 121.644 120.570 -0.413 0.000 2.361 791 I HA -0.256 3.913 4.170 -0.002 0.000 0.251 791 I C 2.247 178.116 176.117 -0.414 0.000 1.133 791 I CA 2.004 62.986 61.300 -0.530 0.000 1.413 791 I CB -1.684 36.156 38.000 -0.266 0.000 1.073 791 I HN 0.080 nan 8.210 nan 0.000 0.424 792 E N 0.548 120.609 120.200 -0.233 0.000 2.158 792 E HA -0.228 4.120 4.350 -0.002 0.000 0.191 792 E C 2.182 178.703 176.600 -0.131 0.000 0.982 792 E CA 0.981 57.291 56.400 -0.151 0.000 0.823 792 E CB -0.362 29.298 29.700 -0.065 0.000 0.766 792 E HN 0.397 nan 8.360 nan 0.000 0.468 793 Y N 1.372 121.483 120.300 -0.315 0.000 2.133 793 Y HA -0.068 4.481 4.550 -0.002 0.000 0.287 793 Y C 2.142 177.746 175.900 -0.493 0.000 1.134 793 Y CA 1.992 59.927 58.100 -0.274 0.000 1.133 793 Y CB -0.450 37.949 38.460 -0.100 0.000 0.987 793 Y HN 0.004 nan 8.280 nan 0.000 0.502 794 K N -0.407 119.416 120.400 -0.962 0.000 2.074 794 K HA -0.259 4.060 4.320 -0.002 0.000 0.209 794 K C 2.091 178.268 176.600 -0.704 0.000 1.048 794 K CA 1.725 57.294 56.287 -1.197 0.000 0.926 794 K CB -0.037 31.485 32.500 -1.630 0.000 0.713 794 K HN 0.074 nan 8.250 nan 0.000 0.444 795 R N -0.179 120.022 120.500 -0.499 0.000 2.115 795 R HA -0.058 4.281 4.340 -0.002 0.000 0.230 795 R C 2.274 178.436 176.300 -0.231 0.000 1.111 795 R CA 1.813 57.731 56.100 -0.304 0.000 0.976 795 R CB -0.862 29.305 30.300 -0.222 0.000 0.870 795 R HN 0.516 nan 8.270 nan 0.000 0.445 796 T N -2.151 112.255 114.554 -0.246 0.000 3.014 796 T HA 0.105 4.454 4.350 -0.002 0.000 0.263 796 T C 1.872 176.444 174.700 -0.213 0.000 1.078 796 T CA 0.427 62.418 62.100 -0.181 0.000 1.135 796 T CB -0.122 68.672 68.868 -0.123 0.000 0.895 796 T HN 0.058 nan 8.240 nan 0.000 0.480 797 L N 0.415 121.444 121.223 -0.323 0.000 2.044 797 L HA 0.024 4.362 4.340 -0.002 0.000 0.205 797 L C 2.962 179.765 176.870 -0.112 0.000 1.075 797 L CA 1.381 56.062 54.840 -0.264 0.000 0.747 797 L CB -0.473 41.417 42.059 -0.280 0.000 0.903 797 L HN 0.227 nan 8.230 nan 0.000 0.435 798 K N 0.531 120.875 120.400 -0.094 0.000 2.044 798 K HA -0.215 4.104 4.320 -0.002 0.000 0.210 798 K C 2.110 178.703 176.600 -0.012 0.000 1.049 798 K CA 1.593 57.884 56.287 0.007 0.000 0.927 798 K CB -0.094 32.392 32.500 -0.024 0.000 0.713 798 K HN 0.267 nan 8.250 nan 0.000 0.443 799 K N 0.090 120.459 120.400 -0.053 0.000 2.211 799 K HA -0.037 4.281 4.320 -0.002 0.000 0.203 799 K C 1.779 178.361 176.600 -0.030 0.000 1.050 799 K CA 1.002 57.268 56.287 -0.035 0.000 0.945 799 K CB 0.064 32.536 32.500 -0.048 0.000 0.732 799 K HN 0.101 nan 8.250 nan 0.000 0.451 800 A N 1.057 123.841 122.820 -0.061 0.000 2.259 800 A HA -0.026 4.292 4.320 -0.002 0.000 0.208 800 A C -0.089 177.464 177.584 -0.052 0.000 1.201 800 A CA 0.305 52.301 52.037 -0.067 0.000 0.824 800 A CB -0.322 18.605 19.000 -0.123 0.000 0.838 800 A HN 0.385 nan 8.150 nan 0.000 0.485 801 E N -1.682 118.513 120.200 -0.008 0.000 2.868 801 E HA -0.240 4.109 4.350 -0.002 0.000 0.278 801 E C 0.084 176.690 176.600 0.010 0.000 1.009 801 E CA 0.949 57.384 56.400 0.058 0.000 0.856 801 E CB -1.628 28.163 29.700 0.151 0.000 1.428 801 E HN 0.862 nan 8.360 nan 0.000 0.423 802 Q N -0.408 119.317 119.800 -0.125 0.000 2.157 802 Q HA 0.151 4.489 4.340 -0.002 0.000 0.229 802 Q C -0.435 175.541 176.000 -0.041 0.000 0.827 802 Q CA -0.114 55.524 55.803 -0.275 0.000 1.055 802 Q CB 0.862 29.292 28.738 -0.513 0.000 1.157 802 Q HN 0.332 nan 8.270 nan 0.000 0.482 803 W N 1.626 122.818 121.300 -0.181 0.000 2.957 803 W HA 0.356 5.015 4.660 -0.002 0.000 0.327 803 W C -2.065 174.393 176.519 -0.101 0.000 1.039 803 W CA -0.356 56.915 57.345 -0.124 0.000 1.257 803 W CB 0.948 30.349 29.460 -0.099 0.000 1.238 803 W HN -0.043 nan 8.180 nan 0.000 0.406 804 N N 4.551 123.040 118.700 -0.352 0.000 2.354 804 N HA 0.561 5.300 4.740 -0.002 0.000 0.287 804 N C -1.157 174.335 175.510 -0.030 0.000 1.016 804 N CA -0.362 52.618 53.050 -0.115 0.000 0.871 804 N CB 3.004 41.424 38.487 -0.113 0.000 1.299 804 N HN 0.053 nan 8.380 nan 0.000 0.482 805 V N 0.954 120.916 119.914 0.081 0.000 2.876 805 V HA 0.485 4.603 4.120 -0.002 0.000 0.312 805 V C -0.349 175.821 176.094 0.127 0.000 1.085 805 V CA -0.702 61.656 62.300 0.096 0.000 0.945 805 V CB 2.574 34.468 31.823 0.118 0.000 1.017 805 V HN 0.660 nan 8.190 nan 0.000 0.428 806 E N 1.843 122.115 120.200 0.121 0.000 2.551 806 E HA 0.507 4.856 4.350 -0.002 0.000 0.321 806 E C -1.411 175.269 176.600 0.133 0.000 0.975 806 E CA -0.244 56.252 56.400 0.161 0.000 0.784 806 E CB 1.921 31.740 29.700 0.197 0.000 1.493 806 E HN 0.712 nan 8.360 nan 0.000 0.385 807 V N 0.743 120.704 119.914 0.079 0.000 2.715 807 V HA 0.922 5.040 4.120 -0.002 0.000 0.310 807 V C -0.622 175.497 176.094 0.041 0.000 1.054 807 V CA -0.604 61.631 62.300 -0.108 0.000 0.928 807 V CB 0.792 32.541 31.823 -0.122 0.000 1.007 807 V HN 0.615 nan 8.190 nan 0.000 0.437 808 W N 0.000 121.293 121.300 -0.012 0.000 2.388 808 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 808 W CA 0.000 57.332 57.345 -0.022 0.000 1.226 808 W CB 0.000 29.433 29.460 -0.045 0.000 1.126 808 W HN 0.000 nan 8.180 nan 0.000 0.535