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 1xzw_1_B DATA FIRST_RESID 501 DATA SEQUENCE LPNAEDVDMP WDSDVFAVPS GYNAPQQVHI TQGDYEGRGV IISWTTPYDK DATA SEQUENCE AGANKVFYWS ENSKSQKRAM GTVVTYKYYN YTSAFIHHCT IKDLEYDTKY DATA SEQUENCE YYRLGFGDAK RQFWFVTPPK PGPDVPYVFG LIGDIGQTHD SNTTLTHYEQ DATA SEQUENCE NSAKGQAVLF MGDLSYSNRW PNHDNNRWDT WGRFSERSVA YQPWIWTAGN DATA SEQUENCE HEIDYAPDIG EYQPFVPFTN RYPTPHEASG SGDPLWYAIK RASAHIIVLS DATA SEQUENCE SYSGFVKYSP QYKWFTSELE KVNRSETPWL IVLVHAPLYN SYEAHYMEGE DATA SEQUENCE AMRAIFEPYF VYYKVDIVFS GHVHSYERSE RVSNVAYNIV NAKCTPVSDE DATA SEQUENCE SAPVYITIGD GGNSEGLASE MTQPQPSYSA FREASFGHGI FDIKNRTHAH DATA SEQUENCE FSWHRNQDGA SVEADSLWLL NRYWAS 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 501 L HA 0.000 nan 4.340 nan 0.000 0.249 501 L C 0.000 176.874 176.870 0.006 0.000 1.165 501 L CA 0.000 54.856 54.840 0.026 0.000 0.813 501 L CB 0.000 42.088 42.059 0.049 0.000 0.961 502 P HA 0.213 nan 4.420 nan 0.000 0.266 502 P C -0.279 176.987 177.300 -0.057 0.000 1.186 502 P CA -0.187 62.899 63.100 -0.023 0.000 0.767 502 P CB 0.415 32.106 31.700 -0.016 0.000 0.820 503 N N 1.192 119.843 118.700 -0.083 0.000 2.430 503 N HA 0.118 4.858 4.740 -0.000 0.000 0.265 503 N C 1.097 176.477 175.510 -0.217 0.000 1.100 503 N CA 0.199 53.163 53.050 -0.143 0.000 0.961 503 N CB 1.163 39.569 38.487 -0.136 0.000 1.075 503 N HN 0.422 nan 8.380 nan 0.000 0.478 504 A N 4.446 127.081 122.820 -0.309 0.000 1.948 504 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 504 A C 1.630 178.864 177.584 -0.583 0.000 1.177 504 A CA 1.495 53.286 52.037 -0.409 0.000 0.636 504 A CB -0.361 18.317 19.000 -0.535 0.000 0.815 504 A HN 0.863 nan 8.150 nan 0.000 0.449 505 E N -0.521 119.183 120.200 -0.825 0.000 2.409 505 E HA -0.132 4.218 4.350 -0.000 0.000 0.198 505 E C 0.542 176.981 176.600 -0.269 0.000 1.024 505 E CA 0.937 56.860 56.400 -0.796 0.000 0.861 505 E CB -0.075 29.216 29.700 -0.682 0.000 0.788 505 E HN 0.601 nan 8.360 nan 0.000 0.521 506 D N -0.661 119.622 120.400 -0.196 0.000 2.388 506 D HA -0.048 4.592 4.640 -0.000 0.000 0.208 506 D C 1.786 178.063 176.300 -0.039 0.000 1.035 506 D CA 0.506 54.459 54.000 -0.079 0.000 0.875 506 D CB 0.736 41.496 40.800 -0.066 0.000 0.984 506 D HN 0.195 nan 8.370 nan 0.000 0.508 507 V N -2.378 117.498 119.914 -0.064 0.000 3.484 507 V HA 0.217 4.337 4.120 -0.000 0.000 0.252 507 V C 0.384 176.449 176.094 -0.048 0.000 1.282 507 V CA -0.173 62.109 62.300 -0.031 0.000 1.104 507 V CB 0.142 31.937 31.823 -0.045 0.000 0.868 507 V HN -0.262 nan 8.190 nan 0.000 0.457 508 D N 1.640 122.011 120.400 -0.048 0.000 2.400 508 D HA 0.290 4.930 4.640 -0.000 0.000 0.238 508 D C 0.321 176.565 176.300 -0.095 0.000 1.157 508 D CA 0.360 54.337 54.000 -0.039 0.000 0.889 508 D CB 0.555 41.440 40.800 0.141 0.000 1.199 508 D HN 0.288 nan 8.370 nan 0.000 0.436 509 M N 1.865 121.337 119.600 -0.213 0.000 2.252 509 M HA 0.119 4.599 4.480 -0.000 0.000 0.333 509 M C -1.952 174.350 176.300 0.002 0.000 1.111 509 M CA -1.053 54.067 55.300 -0.300 0.000 1.140 509 M CB 0.175 32.445 32.600 -0.550 0.000 1.538 509 M HN 0.061 nan 8.290 nan 0.000 0.448 510 P HA -0.089 nan 4.420 nan 0.000 0.268 510 P C -0.368 177.072 177.300 0.234 0.000 1.208 510 P CA 0.190 63.361 63.100 0.119 0.000 0.777 510 P CB 0.326 32.119 31.700 0.155 0.000 0.875 511 W N 1.243 122.665 121.300 0.204 0.000 2.350 511 W HA -0.161 4.499 4.660 0.000 0.000 0.289 511 W C 1.573 178.234 176.519 0.237 0.000 1.215 511 W CA 1.742 59.172 57.345 0.142 0.000 1.236 511 W CB -1.052 28.425 29.460 0.028 0.000 1.130 511 W HN 0.472 nan 8.180 nan 0.000 0.541 512 D N -1.174 119.467 120.400 0.401 0.000 2.349 512 D HA 0.008 4.648 4.640 -0.000 0.000 0.224 512 D C 0.570 176.991 176.300 0.202 0.000 1.029 512 D CA 0.140 54.302 54.000 0.270 0.000 0.879 512 D CB -0.459 40.460 40.800 0.198 0.000 0.906 512 D HN -0.237 nan 8.370 nan 0.000 0.528 513 S N 1.643 117.456 115.700 0.188 0.000 2.558 513 S HA -0.053 4.417 4.470 -0.000 0.000 0.291 513 S C 1.118 175.693 174.600 -0.042 0.000 1.306 513 S CA 0.139 58.325 58.200 -0.025 0.000 1.056 513 S CB 0.722 63.721 63.200 -0.334 0.000 0.836 513 S HN 0.452 nan 8.310 nan 0.000 0.504 514 D N 2.513 122.885 120.400 -0.047 0.000 2.133 514 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 514 D C 1.587 177.868 176.300 -0.031 0.000 0.997 514 D CA 0.956 54.951 54.000 -0.007 0.000 0.840 514 D CB -0.688 40.112 40.800 0.000 0.000 0.947 514 D HN 0.341 nan 8.370 nan 0.000 0.452 515 V N -0.773 119.037 119.914 -0.172 0.000 3.026 515 V HA -0.148 3.972 4.120 -0.000 0.000 0.265 515 V C 0.990 177.046 176.094 -0.064 0.000 1.121 515 V CA 1.040 63.242 62.300 -0.163 0.000 1.142 515 V CB -0.726 30.912 31.823 -0.309 0.000 0.730 515 V HN 0.039 nan 8.190 nan 0.000 0.503 516 F N 0.267 120.258 119.950 0.068 0.000 2.678 516 F HA 0.548 5.075 4.527 -0.000 0.000 0.305 516 F C 1.325 177.184 175.800 0.098 0.000 1.090 516 F CA -0.617 57.432 58.000 0.083 0.000 1.272 516 F CB -0.987 38.053 39.000 0.068 0.000 1.060 516 F HN 0.090 nan 8.300 nan 0.000 0.576 517 A N 1.027 123.989 122.820 0.236 0.000 2.540 517 A HA 0.315 4.635 4.320 -0.000 0.000 0.239 517 A C 0.256 177.940 177.584 0.166 0.000 1.061 517 A CA -0.032 52.111 52.037 0.177 0.000 0.758 517 A CB -0.086 18.990 19.000 0.126 0.000 0.991 517 A HN -0.001 nan 8.150 nan 0.000 0.502 518 V N 5.976 125.977 119.914 0.144 0.000 2.530 518 V HA 0.253 4.373 4.120 -0.000 0.000 0.282 518 V C -1.497 174.665 176.094 0.113 0.000 1.048 518 V CA -1.025 61.351 62.300 0.126 0.000 0.997 518 V CB 0.824 32.711 31.823 0.107 0.000 0.987 518 V HN 0.932 nan 8.190 nan 0.000 0.477 519 P HA 0.124 nan 4.420 nan 0.000 0.268 519 P C -0.037 177.319 177.300 0.094 0.000 1.204 519 P CA -0.041 63.122 63.100 0.105 0.000 0.768 519 P CB 0.679 32.450 31.700 0.118 0.000 0.842 520 S N 1.469 117.221 115.700 0.086 0.000 2.600 520 S HA 0.578 5.048 4.470 -0.000 0.000 0.265 520 S C 0.566 175.222 174.600 0.094 0.000 1.325 520 S CA 0.297 58.549 58.200 0.088 0.000 1.002 520 S CB 0.150 63.396 63.200 0.077 0.000 0.921 520 S HN 1.059 nan 8.310 nan 0.000 0.554 521 G N -0.299 108.569 108.800 0.114 0.000 2.617 521 G HA2 0.037 3.997 3.960 -0.000 0.000 0.686 521 G HA3 0.037 3.997 3.960 -0.000 0.000 0.686 521 G C -0.943 174.068 174.900 0.185 0.000 1.214 521 G CA -0.533 44.653 45.100 0.142 0.000 0.796 521 G HN 1.525 nan 8.290 nan 0.000 0.654 522 Y N 2.545 122.918 120.300 0.123 0.000 2.620 522 Y HA 0.326 4.876 4.550 -0.000 0.000 0.330 522 Y C 1.455 177.475 175.900 0.200 0.000 1.186 522 Y CA 0.982 59.175 58.100 0.155 0.000 1.467 522 Y CB 0.258 38.790 38.460 0.120 0.000 1.262 522 Y HN 1.105 nan 8.280 nan 0.000 0.550 523 N N 3.131 121.547 118.700 -0.473 0.000 2.716 523 N HA -0.262 4.478 4.740 -0.000 0.000 0.250 523 N C -0.742 174.696 175.510 -0.121 0.000 1.033 523 N CA 0.103 52.920 53.050 -0.388 0.000 0.727 523 N CB -0.664 37.367 38.487 -0.761 0.000 0.950 523 N HN 0.875 nan 8.380 nan 0.000 0.541 524 A N 1.159 123.968 122.820 -0.018 0.000 2.546 524 A HA 0.199 4.519 4.320 -0.000 0.000 0.243 524 A C -1.804 175.832 177.584 0.086 0.000 1.063 524 A CA -0.526 51.541 52.037 0.051 0.000 0.757 524 A CB 0.251 19.296 19.000 0.076 0.000 0.991 524 A HN 0.303 nan 8.150 nan 0.000 0.503 525 P HA 0.172 nan 4.420 nan 0.000 0.276 525 P C -0.766 176.648 177.300 0.190 0.000 1.243 525 P CA 0.180 63.392 63.100 0.187 0.000 0.768 525 P CB 0.816 32.562 31.700 0.077 0.000 0.856 526 Q N 1.415 121.335 119.800 0.201 0.000 2.882 526 Q HA 0.367 4.707 4.340 -0.000 0.000 0.315 526 Q C -0.612 175.479 176.000 0.151 0.000 1.004 526 Q CA -1.006 54.896 55.803 0.164 0.000 0.777 526 Q CB 0.788 29.607 28.738 0.135 0.000 1.506 526 Q HN 0.248 nan 8.270 nan 0.000 0.489 527 Q N -0.639 119.242 119.800 0.135 0.000 2.435 527 Q HA -0.133 4.207 4.340 -0.000 0.000 0.312 527 Q C -0.925 175.169 176.000 0.158 0.000 1.333 527 Q CA 0.452 56.347 55.803 0.154 0.000 0.883 527 Q CB -1.759 27.078 28.738 0.165 0.000 1.170 527 Q HN 0.411 nan 8.270 nan 0.000 0.443 528 V N 1.523 121.458 119.914 0.034 0.000 2.555 528 V HA 0.339 4.459 4.120 -0.000 0.000 0.286 528 V C 0.232 176.264 176.094 -0.104 0.000 1.044 528 V CA 0.397 62.620 62.300 -0.130 0.000 1.026 528 V CB 0.506 32.066 31.823 -0.439 0.000 0.981 528 V HN 0.521 nan 8.190 nan 0.000 0.480 529 H N 2.837 121.840 119.070 -0.112 0.000 3.064 529 H HA 0.813 5.369 4.556 -0.000 0.000 0.352 529 H C -0.861 174.435 175.328 -0.053 0.000 1.260 529 H CA -1.132 54.870 56.048 -0.077 0.000 1.160 529 H CB 1.464 31.274 29.762 0.080 0.000 1.879 529 H HN 0.644 nan 8.280 nan 0.000 0.544 530 I N -1.017 119.584 120.570 0.052 0.000 3.042 530 I HA 0.911 5.081 4.170 -0.000 0.000 0.310 530 I C -1.212 174.935 176.117 0.051 0.000 1.117 530 I CA -0.813 60.448 61.300 -0.065 0.000 1.003 530 I CB 2.747 40.566 38.000 -0.301 0.000 1.228 530 I HN 0.771 nan 8.210 nan 0.000 0.443 531 T N 1.245 115.785 114.554 -0.023 0.000 2.802 531 T HA 0.207 4.557 4.350 -0.000 0.000 0.311 531 T C -1.417 173.245 174.700 -0.064 0.000 1.405 531 T CA -0.461 61.646 62.100 0.012 0.000 1.016 531 T CB 1.879 70.821 68.868 0.124 0.000 1.352 531 T HN 0.887 nan 8.240 nan 0.000 0.498 532 Q N 0.762 120.550 119.800 -0.021 0.000 2.315 532 Q HA 0.359 4.699 4.340 -0.000 0.000 0.289 532 Q C 1.008 176.976 176.000 -0.052 0.000 1.044 532 Q CA 0.893 56.679 55.803 -0.028 0.000 0.920 532 Q CB 0.335 29.099 28.738 0.043 0.000 1.214 532 Q HN 0.848 nan 8.270 nan 0.000 0.392 533 G N 3.325 112.074 108.800 -0.084 0.000 3.020 533 G HA2 0.046 4.006 3.960 -0.000 0.000 0.217 533 G HA3 0.046 4.006 3.960 -0.000 0.000 0.217 533 G C -0.442 174.425 174.900 -0.056 0.000 1.144 533 G CA 0.386 45.428 45.100 -0.098 0.000 0.760 533 G HN 0.822 nan 8.290 nan 0.000 0.548 534 D N -2.103 118.296 120.400 -0.001 0.000 2.732 534 D HA 0.166 4.806 4.640 -0.000 0.000 0.292 534 D C 0.317 176.708 176.300 0.152 0.000 1.135 534 D CA -1.112 52.922 54.000 0.057 0.000 1.071 534 D CB 0.661 41.486 40.800 0.041 0.000 1.457 534 D HN -0.155 nan 8.370 nan 0.000 0.547 535 Y N 0.157 120.476 120.300 0.033 0.000 2.286 535 Y HA 0.017 4.567 4.550 -0.000 0.000 0.293 535 Y C 1.936 177.863 175.900 0.046 0.000 1.124 535 Y CA 1.587 59.716 58.100 0.048 0.000 1.178 535 Y CB 0.292 38.784 38.460 0.054 0.000 1.010 535 Y HN 0.318 nan 8.280 nan 0.000 0.536 536 E N -1.376 118.909 120.200 0.142 0.000 2.122 536 E HA 0.118 4.468 4.350 -0.000 0.000 0.190 536 E C 1.795 178.504 176.600 0.183 0.000 0.977 536 E CA 1.151 57.629 56.400 0.131 0.000 0.820 536 E CB -0.025 29.824 29.700 0.249 0.000 0.770 536 E HN 0.504 nan 8.360 nan 0.000 0.462 537 G N 1.555 110.445 108.800 0.150 0.000 2.421 537 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.188 537 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.188 537 G C 0.844 175.795 174.900 0.086 0.000 1.001 537 G CA 0.048 45.242 45.100 0.156 0.000 0.693 537 G HN 0.245 nan 8.290 nan 0.000 0.479 538 R N 1.215 121.680 120.500 -0.060 0.000 2.423 538 R HA 0.453 4.793 4.340 -0.000 0.000 0.248 538 R C 0.709 176.937 176.300 -0.120 0.000 1.019 538 R CA 0.506 56.477 56.100 -0.215 0.000 1.119 538 R CB 0.251 30.243 30.300 -0.513 0.000 1.176 538 R HN 0.546 nan 8.270 nan 0.000 0.526 539 G N 0.117 108.873 108.800 -0.074 0.000 2.533 539 G HA2 0.578 4.538 3.960 -0.000 0.000 0.304 539 G HA3 0.578 4.538 3.960 -0.000 0.000 0.304 539 G C -1.463 173.350 174.900 -0.146 0.000 1.263 539 G CA -0.507 44.531 45.100 -0.103 0.000 0.964 539 G HN 0.034 nan 8.290 nan 0.000 0.479 540 V N 0.684 120.467 119.914 -0.219 0.000 3.048 540 V HA 0.440 4.560 4.120 -0.000 0.000 0.303 540 V C -0.971 174.949 176.094 -0.290 0.000 1.214 540 V CA -0.583 61.527 62.300 -0.317 0.000 0.984 540 V CB 2.271 33.741 31.823 -0.588 0.000 1.054 540 V HN 0.701 nan 8.190 nan 0.000 0.430 541 I N 4.816 125.231 120.570 -0.258 0.000 2.382 541 I HA 0.495 4.665 4.170 -0.000 0.000 0.285 541 I C -0.641 175.345 176.117 -0.219 0.000 1.007 541 I CA -0.303 60.876 61.300 -0.201 0.000 1.142 541 I CB 1.451 39.365 38.000 -0.143 0.000 1.289 541 I HN 0.366 nan 8.210 nan 0.000 0.453 542 I N 5.080 125.517 120.570 -0.223 0.000 2.331 542 I HA 0.336 4.506 4.170 -0.000 0.000 0.292 542 I C 0.039 176.137 176.117 -0.030 0.000 0.998 542 I CA -0.083 61.082 61.300 -0.225 0.000 1.267 542 I CB 1.543 39.327 38.000 -0.360 0.000 1.386 542 I HN 0.494 nan 8.210 nan 0.000 0.476 543 S N 5.676 121.279 115.700 -0.161 0.000 2.500 543 S HA 0.704 5.174 4.470 -0.000 0.000 0.301 543 S C -1.324 173.148 174.600 -0.213 0.000 1.092 543 S CA -0.650 57.367 58.200 -0.305 0.000 1.030 543 S CB 1.557 64.368 63.200 -0.648 0.000 1.031 543 S HN 0.648 nan 8.310 nan 0.000 0.483 544 W N 0.340 121.455 121.300 -0.309 0.000 3.213 544 W HA 0.717 5.377 4.660 -0.000 0.000 0.318 544 W C -1.536 174.971 176.519 -0.021 0.000 1.248 544 W CA -0.713 56.528 57.345 -0.173 0.000 1.187 544 W CB 0.404 29.791 29.460 -0.122 0.000 1.403 544 W HN 0.390 nan 8.180 nan 0.000 0.556 545 T N 2.264 116.897 114.554 0.132 0.000 2.829 545 T HA 0.615 4.965 4.350 -0.000 0.000 0.280 545 T C -1.126 173.702 174.700 0.214 0.000 0.999 545 T CA -0.423 61.730 62.100 0.087 0.000 0.983 545 T CB 1.755 70.635 68.868 0.020 0.000 0.968 545 T HN 0.551 nan 8.240 nan 0.000 0.446 546 T N 3.501 118.203 114.554 0.247 0.000 2.886 546 T HA 0.446 4.796 4.350 -0.000 0.000 0.292 546 T C -1.765 173.004 174.700 0.116 0.000 1.012 546 T CA -2.152 60.079 62.100 0.219 0.000 0.982 546 T CB 1.570 70.644 68.868 0.343 0.000 1.018 546 T HN 0.218 nan 8.240 nan 0.000 0.451 547 P HA -0.015 nan 4.420 nan 0.000 0.222 547 P C -0.448 176.568 177.300 -0.473 0.000 1.147 547 P CA 0.972 63.818 63.100 -0.422 0.000 0.790 547 P CB 0.134 31.402 31.700 -0.720 0.000 0.780 548 Y N -1.188 119.265 120.300 0.255 0.000 2.545 548 Y HA 0.415 4.965 4.550 -0.000 0.000 0.348 548 Y C 0.135 175.934 175.900 -0.168 0.000 1.002 548 Y CA -1.173 57.024 58.100 0.162 0.000 1.039 548 Y CB 1.279 39.786 38.460 0.079 0.000 1.271 548 Y HN -0.332 nan 8.280 nan 0.000 0.467 549 D N 1.794 121.830 120.400 -0.606 0.000 2.970 549 D HA 0.199 4.839 4.640 -0.000 0.000 0.282 549 D C -0.811 175.334 176.300 -0.260 0.000 1.291 549 D CA -0.278 53.282 54.000 -0.734 0.000 0.967 549 D CB -0.005 39.831 40.800 -1.606 0.000 1.017 549 D HN 0.164 nan 8.370 nan 0.000 0.512 550 K N 0.396 120.769 120.400 -0.044 0.000 2.123 550 K HA 0.615 4.935 4.320 -0.000 0.000 0.248 550 K C -0.082 176.539 176.600 0.034 0.000 0.969 550 K CA -1.014 55.285 56.287 0.020 0.000 0.882 550 K CB 1.226 33.798 32.500 0.121 0.000 1.080 550 K HN 0.220 nan 8.250 nan 0.000 0.441 551 A N 0.617 123.444 122.820 0.011 0.000 2.592 551 A HA 0.261 4.581 4.320 -0.000 0.000 0.250 551 A C 1.302 178.874 177.584 -0.020 0.000 1.017 551 A CA 1.648 53.681 52.037 -0.007 0.000 0.794 551 A CB -1.110 nan 19.000 nan 0.000 0.917 551 A HN 0.958 nan 8.150 nan 0.000 0.515 552 G N 1.369 110.182 108.800 0.023 0.000 2.308 552 G HA2 0.008 3.968 3.960 -0.000 0.000 0.221 552 G HA3 0.008 3.968 3.960 -0.000 0.000 0.221 552 G C 1.365 176.445 174.900 0.300 0.000 1.032 552 G CA 0.944 46.106 45.100 0.103 0.000 0.623 552 G HN 2.093 nan 8.290 nan 0.000 0.506 553 A N 0.359 123.294 122.820 0.193 0.000 2.121 553 A HA 0.167 4.487 4.320 -0.000 0.000 0.218 553 A C 1.551 179.207 177.584 0.119 0.000 1.154 553 A CA 1.939 54.078 52.037 0.170 0.000 0.679 553 A CB -0.365 18.721 19.000 0.144 0.000 0.795 553 A HN 0.626 nan 8.150 nan 0.000 0.458 554 N N -0.655 118.151 118.700 0.176 0.000 2.321 554 N HA 0.106 4.846 4.740 -0.000 0.000 0.242 554 N C -1.151 174.548 175.510 0.314 0.000 1.141 554 N CA -0.073 53.144 53.050 0.278 0.000 0.864 554 N CB -0.033 38.611 38.487 0.261 0.000 1.100 554 N HN 0.140 nan 8.380 nan 0.000 0.510 555 K N 0.512 121.018 120.400 0.177 0.000 2.378 555 K HA 0.356 4.676 4.320 -0.000 0.000 0.252 555 K C -0.743 175.686 176.600 -0.285 0.000 0.931 555 K CA -0.680 55.587 56.287 -0.034 0.000 0.794 555 K CB 2.351 34.803 32.500 -0.080 0.000 1.181 555 K HN -0.077 nan 8.250 nan 0.000 0.425 556 V N -0.671 119.064 119.914 -0.298 0.000 2.555 556 V HA 0.660 4.780 4.120 -0.000 0.000 0.302 556 V C -0.899 175.114 176.094 -0.134 0.000 1.038 556 V CA -0.847 61.301 62.300 -0.253 0.000 0.887 556 V CB 0.873 32.595 31.823 -0.167 0.000 0.991 556 V HN 0.555 nan 8.190 nan 0.000 0.434 557 F N 5.181 125.266 119.950 0.225 0.000 2.444 557 F HA 0.786 5.313 4.527 -0.000 0.000 0.342 557 F C -0.290 175.835 175.800 0.542 0.000 1.121 557 F CA -0.495 57.714 58.000 0.347 0.000 0.997 557 F CB 1.763 40.927 39.000 0.275 0.000 1.130 557 F HN 0.775 nan 8.300 nan 0.000 0.454 558 Y N 1.347 121.971 120.300 0.539 0.000 2.553 558 Y HA 0.812 5.362 4.550 -0.000 0.000 0.347 558 Y C -1.566 174.686 175.900 0.586 0.000 1.019 558 Y CA -2.391 55.954 58.100 0.409 0.000 1.032 558 Y CB 1.134 39.747 38.460 0.256 0.000 1.284 558 Y HN 0.659 nan 8.280 nan 0.000 0.466 559 W N -0.078 121.459 121.300 0.396 0.000 3.066 559 W HA 0.809 5.469 4.660 -0.000 0.000 0.330 559 W C -1.930 174.741 176.519 0.254 0.000 1.253 559 W CA -1.434 56.060 57.345 0.249 0.000 1.187 559 W CB 0.805 30.339 29.460 0.123 0.000 1.434 559 W HN 0.600 nan 8.180 nan 0.000 0.572 560 S N 1.242 117.078 115.700 0.227 0.000 2.565 560 S HA 0.010 4.480 4.470 -0.000 0.000 0.276 560 S C 1.014 175.677 174.600 0.104 0.000 1.326 560 S CA -0.086 57.997 58.200 -0.196 0.000 1.045 560 S CB 1.503 64.582 63.200 -0.201 0.000 0.918 560 S HN 0.695 nan 8.310 nan 0.000 0.505 561 E N 3.212 123.383 120.200 -0.049 0.000 2.097 561 E HA -0.285 4.065 4.350 -0.000 0.000 0.196 561 E C 2.272 178.960 176.600 0.146 0.000 1.000 561 E CA 1.667 58.167 56.400 0.167 0.000 0.804 561 E CB -0.443 29.256 29.700 -0.002 0.000 0.740 561 E HN 0.799 nan 8.360 nan 0.000 0.454 562 N N 0.350 119.072 118.700 0.037 0.000 2.120 562 N HA -0.088 4.652 4.740 -0.000 0.000 0.188 562 N C 1.403 176.948 175.510 0.057 0.000 1.024 562 N CA 1.522 54.590 53.050 0.030 0.000 0.852 562 N CB -0.925 37.558 38.487 -0.006 0.000 1.003 562 N HN 0.439 nan 8.380 nan 0.000 0.424 563 S N -1.269 114.486 115.700 0.091 0.000 2.617 563 S HA 0.564 5.034 4.470 -0.000 0.000 0.259 563 S C 1.469 176.112 174.600 0.073 0.000 1.301 563 S CA 0.715 58.969 58.200 0.090 0.000 0.984 563 S CB 0.310 63.582 63.200 0.120 0.000 0.954 563 S HN 1.051 nan 8.310 nan 0.000 0.572 564 K N -0.038 120.349 120.400 -0.023 0.000 2.502 564 K HA 0.569 4.889 4.320 -0.000 0.000 0.211 564 K C 0.847 177.325 176.600 -0.204 0.000 1.259 564 K CA 0.692 56.889 56.287 -0.151 0.000 0.983 564 K CB -0.149 32.280 32.500 -0.118 0.000 1.054 564 K HN 0.729 nan 8.250 nan 0.000 0.572 565 S N 2.845 118.494 115.700 -0.085 0.000 2.405 565 S HA 0.197 4.667 4.470 -0.000 0.000 0.291 565 S C 0.127 174.720 174.600 -0.012 0.000 1.137 565 S CA -0.480 57.684 58.200 -0.059 0.000 1.061 565 S CB -0.130 63.064 63.200 -0.009 0.000 1.001 565 S HN 0.573 nan 8.310 nan 0.000 0.507 566 Q N 4.264 124.024 119.800 -0.068 0.000 2.243 566 Q HA 0.498 4.838 4.340 -0.000 0.000 0.252 566 Q C -0.696 175.366 176.000 0.104 0.000 0.909 566 Q CA -0.828 55.027 55.803 0.087 0.000 0.922 566 Q CB 1.216 29.932 28.738 -0.035 0.000 1.215 566 Q HN 0.433 nan 8.270 nan 0.000 0.427 567 K N 1.862 122.263 120.400 0.001 0.000 2.106 567 K HA 0.492 4.812 4.320 -0.000 0.000 0.246 567 K C -0.388 176.217 176.600 0.009 0.000 0.987 567 K CA -0.875 55.331 56.287 -0.135 0.000 0.904 567 K CB 1.280 33.459 32.500 -0.536 0.000 1.071 567 K HN 0.734 nan 8.250 nan 0.000 0.453 568 R N -0.424 120.103 120.500 0.046 0.000 2.673 568 R HA 0.763 5.103 4.340 -0.000 0.000 0.281 568 R C -1.585 174.748 176.300 0.055 0.000 0.991 568 R CA -0.960 55.109 56.100 -0.051 0.000 0.896 568 R CB 1.918 32.047 30.300 -0.286 0.000 1.201 568 R HN 0.588 nan 8.270 nan 0.000 0.457 569 A N 3.775 126.627 122.820 0.053 0.000 2.469 569 A HA 0.713 5.033 4.320 -0.000 0.000 0.299 569 A C -0.853 176.756 177.584 0.042 0.000 1.098 569 A CA -1.079 51.014 52.037 0.093 0.000 0.737 569 A CB 2.034 21.125 19.000 0.153 0.000 1.312 569 A HN 0.638 nan 8.150 nan 0.000 0.414 570 M N 1.352 120.994 119.600 0.070 0.000 2.472 570 M HA 0.476 4.956 4.480 -0.000 0.000 0.331 570 M C 0.592 176.971 176.300 0.132 0.000 1.170 570 M CA -0.256 55.105 55.300 0.102 0.000 1.009 570 M CB 1.293 33.934 32.600 0.069 0.000 1.672 570 M HN 0.937 nan 8.290 nan 0.000 0.453 571 G N 1.206 110.122 108.800 0.193 0.000 2.521 571 G HA2 0.632 4.592 3.960 -0.000 0.000 0.323 571 G HA3 0.632 4.592 3.960 -0.000 0.000 0.323 571 G C -0.931 173.975 174.900 0.010 0.000 1.211 571 G CA -0.288 44.866 45.100 0.089 0.000 0.979 571 G HN 0.579 nan 8.290 nan 0.000 0.490 572 T N -0.200 114.316 114.554 -0.063 0.000 2.795 572 T HA 0.461 4.811 4.350 -0.000 0.000 0.282 572 T C -0.334 174.264 174.700 -0.170 0.000 0.980 572 T CA -0.272 61.785 62.100 -0.071 0.000 1.012 572 T CB 1.564 70.402 68.868 -0.050 0.000 0.936 572 T HN 0.538 nan 8.240 nan 0.000 0.457 573 V N 4.358 124.171 119.914 -0.168 0.000 2.667 573 V HA 0.920 5.040 4.120 -0.000 0.000 0.308 573 V C -0.746 175.235 176.094 -0.189 0.000 1.048 573 V CA -0.382 61.738 62.300 -0.299 0.000 0.928 573 V CB 1.798 33.436 31.823 -0.309 0.000 1.004 573 V HN 0.691 nan 8.190 nan 0.000 0.444 574 V N 4.949 124.721 119.914 -0.236 0.000 3.147 574 V HA 0.933 5.053 4.120 -0.000 0.000 0.306 574 V C -0.410 175.599 176.094 -0.143 0.000 1.209 574 V CA 0.434 62.657 62.300 -0.129 0.000 1.023 574 V CB 2.886 34.659 31.823 -0.082 0.000 1.059 574 V HN 1.348 nan 8.190 nan 0.000 0.435 575 T N 1.546 116.046 114.554 -0.089 0.000 2.883 575 T HA 0.859 5.209 4.350 -0.000 0.000 0.301 575 T C -1.156 173.561 174.700 0.029 0.000 1.158 575 T CA -0.408 61.613 62.100 -0.131 0.000 1.007 575 T CB 1.806 70.489 68.868 -0.309 0.000 1.186 575 T HN 1.687 nan 8.240 nan 0.000 0.499 576 Y N -1.246 118.991 120.300 -0.105 0.000 2.638 576 Y HA 0.836 5.386 4.550 0.000 0.000 0.335 576 Y C -1.543 174.377 175.900 0.033 0.000 1.155 576 Y CA -1.359 56.724 58.100 -0.029 0.000 1.046 576 Y CB 1.435 39.886 38.460 -0.014 0.000 1.303 576 Y HN 0.819 nan 8.280 nan 0.000 0.460 577 K N 1.329 121.787 120.400 0.097 0.000 2.318 577 K HA 0.527 4.847 4.320 -0.000 0.000 0.249 577 K C -2.343 174.461 176.600 0.339 0.000 0.942 577 K CA -1.099 55.230 56.287 0.070 0.000 0.808 577 K CB 2.771 35.281 32.500 0.016 0.000 1.189 577 K HN 0.782 nan 8.250 nan 0.000 0.428 578 Y N 3.413 123.840 120.300 0.211 0.000 2.301 578 Y HA 0.105 4.655 4.550 -0.000 0.000 0.325 578 Y C -0.302 175.760 175.900 0.271 0.000 1.103 578 Y CA -0.436 57.812 58.100 0.248 0.000 1.182 578 Y CB 0.261 38.896 38.460 0.292 0.000 1.139 578 Y HN 0.758 nan 8.280 nan 0.000 0.443 579 Y N 3.484 123.677 120.300 -0.179 0.000 2.896 579 Y HA -0.457 4.093 4.550 -0.000 0.000 0.466 579 Y C 0.487 176.399 175.900 0.020 0.000 1.196 579 Y CA 1.944 59.975 58.100 -0.114 0.000 2.514 579 Y CB -0.840 37.557 38.460 -0.105 0.000 1.231 579 Y HN 0.753 nan 8.280 nan 0.000 0.632 580 N N 1.226 119.594 118.700 -0.554 0.000 2.410 580 N HA 0.131 4.871 4.740 -0.000 0.000 0.231 580 N C -0.848 174.619 175.510 -0.072 0.000 1.172 580 N CA 0.461 53.278 53.050 -0.388 0.000 0.849 580 N CB -0.522 37.624 38.487 -0.567 0.000 1.116 580 N HN 0.525 nan 8.380 nan 0.000 0.485 581 Y N 0.074 120.344 120.300 -0.051 0.000 2.409 581 Y HA 0.581 5.131 4.550 -0.000 0.000 0.339 581 Y C -0.876 174.939 175.900 -0.142 0.000 1.033 581 Y CA -0.730 57.344 58.100 -0.043 0.000 1.094 581 Y CB 1.826 40.332 38.460 0.077 0.000 1.210 581 Y HN -0.023 nan 8.280 nan 0.000 0.456 582 T N 4.441 118.417 114.554 -0.963 0.000 2.881 582 T HA 0.341 4.691 4.350 -0.000 0.000 0.290 582 T C -0.743 173.295 174.700 -1.104 0.000 1.000 582 T CA -0.901 60.735 62.100 -0.774 0.000 0.978 582 T CB 1.042 69.621 68.868 -0.483 0.000 0.997 582 T HN 0.713 nan 8.240 nan 0.000 0.443 583 S N 2.116 117.342 115.700 -0.790 0.000 2.645 583 S HA 0.815 5.285 4.470 -0.000 0.000 0.266 583 S C 0.721 175.015 174.600 -0.510 0.000 1.258 583 S CA -0.703 57.173 58.200 -0.540 0.000 0.990 583 S CB 0.885 63.834 63.200 -0.420 0.000 0.967 583 S HN 0.930 nan 8.310 nan 0.000 0.556 584 A N 0.492 123.082 122.820 -0.383 0.000 2.445 584 A HA 0.657 4.977 4.320 -0.000 0.000 0.270 584 A C -0.439 176.813 177.584 -0.554 0.000 1.495 584 A CA -0.732 51.038 52.037 -0.445 0.000 0.840 584 A CB -0.453 18.414 19.000 -0.223 0.000 1.472 584 A HN 0.722 nan 8.150 nan 0.000 0.541 585 F N 0.236 120.065 119.950 -0.202 0.000 2.390 585 F HA 0.406 4.933 4.527 -0.000 0.000 0.361 585 F C 0.078 175.579 175.800 -0.498 0.000 1.124 585 F CA 0.202 58.009 58.000 -0.322 0.000 1.149 585 F CB 0.496 39.346 39.000 -0.249 0.000 1.160 585 F HN 0.135 nan 8.300 nan 0.000 0.501 586 I N 4.382 124.677 120.570 -0.459 0.000 2.331 586 I HA 0.241 4.411 4.170 -0.000 0.000 0.292 586 I C -0.496 175.014 176.117 -1.012 0.000 0.998 586 I CA -0.568 60.369 61.300 -0.605 0.000 1.267 586 I CB 0.700 38.430 38.000 -0.451 0.000 1.386 586 I HN 0.508 nan 8.210 nan 0.000 0.476 587 H N 4.565 122.991 119.070 -1.072 0.000 2.469 587 H HA 0.550 5.106 4.556 -0.000 0.000 0.342 587 H C -0.805 173.700 175.328 -1.373 0.000 1.115 587 H CA -0.602 54.661 56.048 -1.308 0.000 1.204 587 H CB 1.067 29.598 29.762 -2.051 0.000 1.492 587 H HN 0.407 nan 8.280 nan 0.000 0.499 588 H N 1.214 119.974 119.070 -0.516 0.000 2.823 588 H HA 0.310 4.866 4.556 -0.000 0.000 0.332 588 H C -0.946 174.247 175.328 -0.226 0.000 0.980 588 H CA -0.596 55.238 56.048 -0.357 0.000 1.286 588 H CB 1.452 31.047 29.762 -0.278 0.000 1.541 588 H HN 0.607 nan 8.280 nan 0.000 0.521 589 C N 3.875 123.168 119.300 -0.010 0.000 2.340 589 C HA 0.470 4.930 4.460 -0.000 0.000 0.323 589 C C 0.127 175.076 174.990 -0.068 0.000 1.260 589 C CA -0.145 58.885 59.018 0.019 0.000 1.464 589 C CB -0.111 27.733 27.740 0.174 0.000 2.156 589 C HN 0.839 nan 8.230 nan 0.000 0.476 590 T N 7.555 122.056 114.554 -0.087 0.000 2.781 590 T HA 0.424 4.774 4.350 -0.000 0.000 0.305 590 T C -0.167 174.448 174.700 -0.141 0.000 1.001 590 T CA 0.131 62.153 62.100 -0.129 0.000 0.950 590 T CB -0.040 68.758 68.868 -0.117 0.000 0.955 590 T HN 0.567 nan 8.240 nan 0.000 0.471 591 I N 4.122 124.565 120.570 -0.213 0.000 2.336 591 I HA 0.392 4.562 4.170 -0.000 0.000 0.292 591 I C 0.536 176.542 176.117 -0.186 0.000 0.991 591 I CA -0.691 60.461 61.300 -0.245 0.000 1.227 591 I CB 1.072 38.773 38.000 -0.498 0.000 1.366 591 I HN 0.362 nan 8.210 nan 0.000 0.466 592 K N 3.722 124.056 120.400 -0.109 0.000 2.354 592 K HA 0.406 4.726 4.320 -0.000 0.000 0.238 592 K C -0.400 176.169 176.600 -0.052 0.000 1.068 592 K CA -0.918 55.322 56.287 -0.079 0.000 0.925 592 K CB 0.733 33.204 32.500 -0.048 0.000 1.286 592 K HN 0.440 nan 8.250 nan 0.000 0.500 593 D N 0.618 120.988 120.400 -0.049 0.000 2.811 593 D HA -0.183 4.457 4.640 -0.000 0.000 0.231 593 D C -0.096 176.187 176.300 -0.029 0.000 1.157 593 D CA 0.872 54.850 54.000 -0.036 0.000 0.716 593 D CB -1.362 39.443 40.800 0.008 0.000 1.077 593 D HN 0.335 nan 8.370 nan 0.000 0.428 594 L N -0.250 120.929 121.223 -0.074 0.000 2.464 594 L HA 0.143 4.483 4.340 -0.000 0.000 0.224 594 L C 1.382 178.254 176.870 0.003 0.000 1.219 594 L CA -0.074 54.748 54.840 -0.031 0.000 0.831 594 L CB 0.271 42.206 42.059 -0.207 0.000 1.284 594 L HN -0.148 nan 8.230 nan 0.000 0.522 595 E N -0.482 119.837 120.200 0.198 0.000 2.242 595 E HA 0.268 4.618 4.350 -0.000 0.000 0.275 595 E C -1.110 175.566 176.600 0.126 0.000 1.002 595 E CA -0.517 55.958 56.400 0.126 0.000 0.841 595 E CB 1.254 31.072 29.700 0.198 0.000 1.109 595 E HN 0.161 nan 8.360 nan 0.000 0.394 596 Y N 0.807 121.206 120.300 0.164 0.000 2.379 596 Y HA -0.041 4.509 4.550 -0.000 0.000 0.337 596 Y C 1.163 177.147 175.900 0.139 0.000 1.238 596 Y CA 0.342 58.528 58.100 0.144 0.000 1.405 596 Y CB 0.325 38.845 38.460 0.101 0.000 1.310 596 Y HN 0.544 nan 8.280 nan 0.000 0.569 597 D N 0.826 121.430 120.400 0.340 0.000 2.692 597 D HA -0.206 4.434 4.640 -0.000 0.000 0.233 597 D C -0.698 175.693 176.300 0.150 0.000 1.172 597 D CA 1.368 55.502 54.000 0.223 0.000 0.636 597 D CB -0.830 40.073 40.800 0.172 0.000 1.028 597 D HN 0.666 nan 8.370 nan 0.000 0.419 598 T N -1.988 112.658 114.554 0.155 0.000 2.912 598 T HA 0.490 4.840 4.350 -0.000 0.000 0.299 598 T C -0.284 174.378 174.700 -0.064 0.000 1.052 598 T CA -1.078 61.022 62.100 0.001 0.000 0.996 598 T CB 2.137 70.956 68.868 -0.082 0.000 1.070 598 T HN 0.274 nan 8.240 nan 0.000 0.465 599 K N 2.134 122.409 120.400 -0.208 0.000 2.298 599 K HA 0.413 4.733 4.320 -0.000 0.000 0.280 599 K C -1.473 174.787 176.600 -0.567 0.000 1.032 599 K CA -0.508 55.605 56.287 -0.290 0.000 0.958 599 K CB 0.461 32.763 32.500 -0.330 0.000 0.978 599 K HN 0.689 nan 8.250 nan 0.000 0.472 600 Y N 2.262 122.183 120.300 -0.631 0.000 2.462 600 Y HA 0.312 4.862 4.550 -0.000 0.000 0.346 600 Y C -1.021 174.419 175.900 -0.766 0.000 0.976 600 Y CA -0.693 56.989 58.100 -0.696 0.000 1.044 600 Y CB 1.518 39.465 38.460 -0.855 0.000 1.230 600 Y HN 0.457 nan 8.280 nan 0.000 0.455 601 Y N 2.472 122.473 120.300 -0.498 0.000 2.409 601 Y HA 0.508 5.058 4.550 -0.000 0.000 0.339 601 Y C -0.768 174.732 175.900 -0.666 0.000 1.033 601 Y CA -1.243 56.447 58.100 -0.684 0.000 1.094 601 Y CB 1.456 39.177 38.460 -1.231 0.000 1.210 601 Y HN 0.504 nan 8.280 nan 0.000 0.456 602 Y N 0.397 120.595 120.300 -0.169 0.000 2.544 602 Y HA 0.833 5.383 4.550 -0.000 0.000 0.342 602 Y C -1.258 174.725 175.900 0.138 0.000 1.062 602 Y CA -1.816 56.300 58.100 0.027 0.000 1.023 602 Y CB 1.595 40.164 38.460 0.181 0.000 1.308 602 Y HN 0.636 nan 8.280 nan 0.000 0.457 603 R N 3.226 123.914 120.500 0.314 0.000 2.771 603 R HA 0.817 5.157 4.340 -0.000 0.000 0.274 603 R C -2.182 174.180 176.300 0.104 0.000 0.987 603 R CA -0.918 55.279 56.100 0.161 0.000 0.908 603 R CB 1.987 32.377 30.300 0.150 0.000 1.213 603 R HN 0.622 nan 8.270 nan 0.000 0.468 604 L N 0.833 122.035 121.223 -0.035 0.000 2.333 604 L HA 0.776 5.116 4.340 -0.000 0.000 0.263 604 L C 0.744 177.500 176.870 -0.191 0.000 1.014 604 L CA 0.544 55.244 54.840 -0.233 0.000 0.820 604 L CB 1.042 42.850 42.059 -0.419 0.000 1.352 604 L HN 1.096 nan 8.230 nan 0.000 0.421 605 G N 0.636 109.324 108.800 -0.187 0.000 2.828 605 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.463 605 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.463 605 G C -1.276 173.451 174.900 -0.287 0.000 1.394 605 G CA -0.568 44.501 45.100 -0.052 0.000 0.862 605 G HN 0.367 nan 8.290 nan 0.000 0.540 606 F N -0.326 119.670 119.950 0.078 0.000 2.685 606 F HA 0.705 5.232 4.527 0.000 0.000 0.315 606 F C 1.211 177.057 175.800 0.076 0.000 1.126 606 F CA 0.929 58.976 58.000 0.078 0.000 0.950 606 F CB 1.261 40.321 39.000 0.101 0.000 1.360 606 F HN 2.060 nan 8.300 nan 0.000 0.469 607 G N 1.465 110.422 108.800 0.262 0.000 2.574 607 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.286 607 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.286 607 G C -0.059 174.903 174.900 0.102 0.000 1.212 607 G CA 0.579 45.776 45.100 0.162 0.000 0.979 607 G HN 0.916 nan 8.290 nan 0.000 0.557 608 D N 0.740 121.200 120.400 0.100 0.000 2.434 608 D HA 0.587 5.227 4.640 -0.000 0.000 0.232 608 D C 1.216 177.562 176.300 0.077 0.000 1.166 608 D CA 1.105 55.147 54.000 0.070 0.000 0.830 608 D CB 0.300 41.138 40.800 0.064 0.000 0.960 608 D HN 0.927 nan 8.370 nan 0.000 0.497 609 A N -0.030 122.845 122.820 0.093 0.000 2.419 609 A HA 0.102 4.422 4.320 -0.000 0.000 0.233 609 A C 1.024 178.633 177.584 0.041 0.000 1.217 609 A CA -0.474 51.615 52.037 0.085 0.000 0.944 609 A CB -0.018 19.054 19.000 0.121 0.000 1.025 609 A HN 0.101 nan 8.150 nan 0.000 0.524 610 K N 1.374 121.780 120.400 0.010 0.000 2.484 610 K HA 0.160 4.480 4.320 -0.000 0.000 0.280 610 K C -0.535 176.018 176.600 -0.080 0.000 1.013 610 K CA 0.511 56.759 56.287 -0.066 0.000 1.029 610 K CB 0.181 32.624 32.500 -0.095 0.000 0.902 610 K HN 0.405 nan 8.250 nan 0.000 0.481 611 R N 3.271 123.705 120.500 -0.111 0.000 2.621 611 R HA 0.178 4.518 4.340 -0.000 0.000 0.284 611 R C -1.174 174.910 176.300 -0.360 0.000 0.998 611 R CA -0.883 55.080 56.100 -0.227 0.000 0.895 611 R CB 2.067 32.285 30.300 -0.136 0.000 1.195 611 R HN 0.593 nan 8.270 nan 0.000 0.450 612 Q N 2.774 122.238 119.800 -0.561 0.000 2.337 612 Q HA 0.545 4.885 4.340 -0.000 0.000 0.266 612 Q C -1.470 174.032 176.000 -0.830 0.000 1.023 612 Q CA -0.471 55.048 55.803 -0.474 0.000 0.829 612 Q CB 1.151 29.803 28.738 -0.142 0.000 1.306 612 Q HN 0.444 nan 8.270 nan 0.000 0.449 613 F N 1.392 121.078 119.950 -0.441 0.000 2.764 613 F HA 0.725 5.252 4.527 -0.000 0.000 0.347 613 F C -0.664 174.988 175.800 -0.246 0.000 1.151 613 F CA -0.635 57.038 58.000 -0.544 0.000 1.021 613 F CB 1.345 39.614 39.000 -1.217 0.000 1.438 613 F HN 0.593 nan 8.300 nan 0.000 0.516 614 W N 0.720 122.088 121.300 0.113 0.000 3.066 614 W HA 0.697 5.357 4.660 -0.000 0.000 0.330 614 W C -2.404 174.320 176.519 0.342 0.000 1.253 614 W CA -1.705 55.681 57.345 0.070 0.000 1.187 614 W CB 1.091 30.430 29.460 -0.203 0.000 1.434 614 W HN 0.619 nan 8.180 nan 0.000 0.572 615 F N -0.915 119.305 119.950 0.451 0.000 2.741 615 F HA 0.770 5.297 4.527 -0.000 0.000 0.313 615 F C -2.103 173.920 175.800 0.371 0.000 1.153 615 F CA -1.656 56.551 58.000 0.346 0.000 0.931 615 F CB 0.936 40.056 39.000 0.200 0.000 1.335 615 F HN 0.144 nan 8.300 nan 0.000 0.460 616 V N 1.745 121.986 119.914 0.546 0.000 2.409 616 V HA 0.452 4.572 4.120 -0.000 0.000 0.290 616 V C -0.132 176.240 176.094 0.463 0.000 1.017 616 V CA -0.439 62.087 62.300 0.376 0.000 0.841 616 V CB 1.449 33.443 31.823 0.285 0.000 1.003 616 V HN 1.074 nan 8.190 nan 0.000 0.426 617 T N 4.643 119.480 114.554 0.472 0.000 2.932 617 T HA 0.270 4.620 4.350 -0.000 0.000 0.312 617 T C -1.987 172.921 174.700 0.347 0.000 1.071 617 T CA -0.863 61.483 62.100 0.410 0.000 1.128 617 T CB 0.988 70.078 68.868 0.369 0.000 0.984 617 T HN 0.524 nan 8.240 nan 0.000 0.549 618 P HA 0.304 nan 4.420 nan 0.000 0.274 618 P C -2.630 174.838 177.300 0.281 0.000 1.246 618 P CA -1.838 61.419 63.100 0.261 0.000 0.795 618 P CB -0.237 31.472 31.700 0.014 0.000 1.006 619 P HA 0.124 nan 4.420 nan 0.000 0.274 619 P C -0.058 177.117 177.300 -0.208 0.000 1.237 619 P CA -0.289 62.855 63.100 0.073 0.000 0.793 619 P CB 0.580 32.319 31.700 0.066 0.000 0.977 620 K N 2.138 122.179 120.400 -0.598 0.000 2.527 620 K HA 0.048 4.368 4.320 -0.000 0.000 0.278 620 K C -2.052 174.257 176.600 -0.486 0.000 0.981 620 K CA -0.988 54.587 56.287 -1.186 0.000 1.009 620 K CB -0.685 31.294 32.500 -0.868 0.000 0.895 620 K HN 0.289 nan 8.250 nan 0.000 0.493 621 P HA 0.060 nan 4.420 nan 0.000 0.263 621 P C -0.842 176.396 177.300 -0.103 0.000 1.195 621 P CA 0.046 63.052 63.100 -0.157 0.000 0.762 621 P CB 0.996 32.633 31.700 -0.105 0.000 0.799 622 G N 3.987 112.760 108.800 -0.046 0.000 2.720 622 G HA2 0.387 4.347 3.960 -0.000 0.000 0.295 622 G HA3 0.387 4.347 3.960 -0.000 0.000 0.295 622 G C -2.471 172.433 174.900 0.007 0.000 1.437 622 G CA -1.147 43.937 45.100 -0.027 0.000 0.886 622 G HN 0.084 nan 8.290 nan 0.000 0.509 623 P HA -0.095 nan 4.420 nan 0.000 0.216 623 P C 0.254 177.543 177.300 -0.019 0.000 1.153 623 P CA 1.304 64.367 63.100 -0.061 0.000 0.858 623 P CB 0.433 32.015 31.700 -0.197 0.000 0.789 624 D N -0.668 119.725 120.400 -0.013 0.000 2.424 624 D HA 0.115 4.755 4.640 -0.000 0.000 0.220 624 D C 0.023 176.369 176.300 0.077 0.000 1.150 624 D CA -0.100 53.922 54.000 0.037 0.000 0.831 624 D CB 0.794 41.587 40.800 -0.012 0.000 0.981 624 D HN 0.031 nan 8.370 nan 0.000 0.500 625 V N 4.699 124.664 119.914 0.084 0.000 2.421 625 V HA 0.096 4.216 4.120 -0.000 0.000 0.271 625 V C -1.741 174.436 176.094 0.139 0.000 1.031 625 V CA -0.953 61.399 62.300 0.087 0.000 1.032 625 V CB 0.466 32.323 31.823 0.057 0.000 1.009 625 V HN 0.020 nan 8.190 nan 0.000 0.477 626 P HA 0.274 nan 4.420 nan 0.000 0.274 626 P C -1.233 176.159 177.300 0.153 0.000 1.231 626 P CA -0.138 63.027 63.100 0.109 0.000 0.790 626 P CB 0.985 32.719 31.700 0.057 0.000 0.951 627 Y N -0.012 120.232 120.300 -0.094 0.000 2.521 627 Y HA 0.284 4.834 4.550 -0.000 0.000 0.326 627 Y C -1.431 174.301 175.900 -0.279 0.000 1.176 627 Y CA -0.708 57.266 58.100 -0.210 0.000 1.079 627 Y CB 1.635 39.923 38.460 -0.288 0.000 1.341 627 Y HN 0.074 nan 8.280 nan 0.000 0.456 628 V N 6.169 125.679 119.914 -0.672 0.000 2.357 628 V HA 0.418 4.538 4.120 -0.000 0.000 0.284 628 V C -0.903 174.980 176.094 -0.352 0.000 1.018 628 V CA -0.602 61.472 62.300 -0.375 0.000 0.841 628 V CB 0.693 32.350 31.823 -0.276 0.000 0.991 628 V HN 0.516 nan 8.190 nan 0.000 0.437 629 F N 2.473 122.473 119.950 0.084 0.000 2.421 629 F HA 0.721 5.248 4.527 -0.000 0.000 0.337 629 F C 1.053 176.866 175.800 0.023 0.000 1.105 629 F CA -0.345 57.718 58.000 0.106 0.000 1.049 629 F CB 1.610 40.703 39.000 0.155 0.000 1.139 629 F HN 0.550 nan 8.300 nan 0.000 0.479 630 G N 2.872 111.756 108.800 0.140 0.000 2.448 630 G HA2 0.629 4.589 3.960 -0.000 0.000 0.285 630 G HA3 0.629 4.589 3.960 -0.000 0.000 0.285 630 G C -1.310 173.424 174.900 -0.278 0.000 1.176 630 G CA -0.639 44.383 45.100 -0.131 0.000 0.852 630 G HN 0.575 nan 8.290 nan 0.000 0.530 631 L N 1.421 122.482 121.223 -0.270 0.000 2.372 631 L HA 0.572 4.912 4.340 -0.000 0.000 0.274 631 L C -0.572 176.189 176.870 -0.183 0.000 0.988 631 L CA -0.427 54.251 54.840 -0.271 0.000 0.833 631 L CB 1.728 43.660 42.059 -0.212 0.000 1.236 631 L HN 0.308 nan 8.230 nan 0.000 0.410 632 I N 1.703 122.142 120.570 -0.218 0.000 2.802 632 I HA 0.806 4.976 4.170 -0.000 0.000 0.298 632 I C -0.169 175.820 176.117 -0.212 0.000 1.176 632 I CA -0.642 60.610 61.300 -0.080 0.000 1.025 632 I CB 2.610 40.591 38.000 -0.030 0.000 1.243 632 I HN 0.633 nan 8.210 nan 0.000 0.424 633 G N 1.364 110.095 108.800 -0.116 0.000 2.746 633 G HA2 0.520 4.480 3.960 -0.000 0.000 0.297 633 G HA3 0.520 4.480 3.960 -0.000 0.000 0.297 633 G C -1.344 173.587 174.900 0.052 0.000 1.426 633 G CA -0.499 44.417 45.100 -0.307 0.000 0.989 633 G HN 0.713 nan 8.290 nan 0.000 0.520 634 D N 0.114 120.602 120.400 0.147 0.000 2.689 634 D HA -0.213 4.427 4.640 -0.000 0.000 0.237 634 D C 1.173 177.689 176.300 0.360 0.000 1.148 634 D CA 0.989 55.263 54.000 0.456 0.000 0.656 634 D CB -0.893 40.192 40.800 0.475 0.000 1.050 634 D HN 0.477 nan 8.370 nan 0.000 0.426 635 I N -0.499 120.405 120.570 0.556 0.000 2.233 635 I HA 0.010 4.180 4.170 -0.000 0.000 0.243 635 I C 1.747 178.052 176.117 0.314 0.000 1.093 635 I CA 1.733 63.323 61.300 0.483 0.000 1.380 635 I CB -0.285 38.174 38.000 0.766 0.000 1.067 635 I HN 0.497 nan 8.210 nan 0.000 0.413 636 G N 0.774 109.831 108.800 0.428 0.000 2.569 636 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.259 636 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.259 636 G C -0.038 175.135 174.900 0.456 0.000 1.263 636 G CA 0.356 45.603 45.100 0.245 0.000 0.928 636 G HN 0.707 nan 8.290 nan 0.000 0.572 637 Q N -1.530 118.376 119.800 0.177 0.000 2.632 637 Q HA 0.548 4.888 4.340 -0.000 0.000 0.352 637 Q C -0.032 175.861 176.000 -0.178 0.000 0.821 637 Q CA 0.115 55.943 55.803 0.041 0.000 1.060 637 Q CB 0.662 29.533 28.738 0.221 0.000 1.429 637 Q HN 0.649 nan 8.270 nan 0.000 0.391 638 T N -1.046 113.376 114.554 -0.220 0.000 2.893 638 T HA 0.225 4.575 4.350 -0.000 0.000 0.279 638 T C 0.886 175.379 174.700 -0.345 0.000 0.991 638 T CA -0.305 61.632 62.100 -0.272 0.000 0.950 638 T CB 0.860 69.590 68.868 -0.230 0.000 1.223 638 T HN 0.417 nan 8.240 nan 0.000 0.585 639 H N 0.640 119.586 119.070 -0.205 0.000 2.423 639 H HA -0.016 4.540 4.556 -0.000 0.000 0.297 639 H C 1.692 176.902 175.328 -0.196 0.000 1.075 639 H CA 1.379 57.314 56.048 -0.189 0.000 1.342 639 H CB 0.209 29.891 29.762 -0.133 0.000 1.395 639 H HN 0.577 nan 8.280 nan 0.000 0.530 640 D N 0.240 120.531 120.400 -0.182 0.000 2.144 640 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 640 D C 2.112 178.276 176.300 -0.228 0.000 0.978 640 D CA 0.760 54.553 54.000 -0.346 0.000 0.833 640 D CB 0.024 40.254 40.800 -0.950 0.000 0.961 640 D HN 0.209 nan 8.370 nan 0.000 0.470 641 S N 1.157 116.750 115.700 -0.179 0.000 2.383 641 S HA -0.200 4.270 4.470 -0.000 0.000 0.229 641 S C 1.757 176.485 174.600 0.215 0.000 1.030 641 S CA 1.134 59.360 58.200 0.044 0.000 1.002 641 S CB -0.302 62.942 63.200 0.073 0.000 0.829 641 S HN 0.229 nan 8.310 nan 0.000 0.467 642 N N 0.948 119.683 118.700 0.059 0.000 2.188 642 N HA -0.061 4.679 4.740 -0.000 0.000 0.184 642 N C 1.643 177.256 175.510 0.172 0.000 1.018 642 N CA 1.684 54.838 53.050 0.173 0.000 0.858 642 N CB -0.550 37.920 38.487 -0.028 0.000 0.989 642 N HN 0.292 nan 8.380 nan 0.000 0.426 643 T N -0.747 113.851 114.554 0.074 0.000 2.708 643 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 643 T C 1.701 176.417 174.700 0.027 0.000 1.037 643 T CA 1.827 63.954 62.100 0.045 0.000 1.146 643 T CB -0.766 68.062 68.868 -0.065 0.000 0.865 643 T HN 0.309 nan 8.240 nan 0.000 0.435 644 T N 2.544 117.116 114.554 0.031 0.000 2.635 644 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 644 T C 1.887 176.703 174.700 0.194 0.000 1.040 644 T CA 1.242 63.410 62.100 0.114 0.000 1.156 644 T CB -0.593 68.379 68.868 0.173 0.000 0.863 644 T HN 0.113 nan 8.240 nan 0.000 0.430 645 L N 0.937 122.297 121.223 0.229 0.000 2.046 645 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 645 L C 2.524 179.517 176.870 0.204 0.000 1.077 645 L CA 1.893 56.873 54.840 0.232 0.000 0.747 645 L CB -1.278 40.909 42.059 0.214 0.000 0.896 645 L HN 0.226 nan 8.230 nan 0.000 0.432 646 T N -1.376 113.305 114.554 0.211 0.000 2.684 646 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 646 T C 1.753 176.569 174.700 0.194 0.000 1.036 646 T CA 1.785 63.997 62.100 0.187 0.000 1.148 646 T CB -0.530 68.467 68.868 0.215 0.000 0.863 646 T HN 0.550 nan 8.240 nan 0.000 0.436 647 H N -0.927 118.190 119.070 0.078 0.000 2.387 647 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 647 H C 2.262 177.574 175.328 -0.025 0.000 1.090 647 H CA 1.647 57.751 56.048 0.092 0.000 1.332 647 H CB -0.162 29.730 29.762 0.217 0.000 1.386 647 H HN 0.360 nan 8.280 nan 0.000 0.516 648 Y N 2.179 122.314 120.300 -0.276 0.000 2.181 648 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 648 Y C 2.112 177.860 175.900 -0.253 0.000 1.146 648 Y CA 1.441 59.142 58.100 -0.665 0.000 1.164 648 Y CB -0.252 37.834 38.460 -0.623 0.000 0.982 648 Y HN 0.153 nan 8.280 nan 0.000 0.515 649 E N -0.308 119.729 120.200 -0.273 0.000 2.153 649 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 649 E C 1.911 178.367 176.600 -0.241 0.000 0.988 649 E CA 1.454 57.673 56.400 -0.303 0.000 0.811 649 E CB -0.135 29.506 29.700 -0.098 0.000 0.746 649 E HN 0.692 nan 8.360 nan 0.000 0.466 650 Q N 0.336 120.043 119.800 -0.155 0.000 2.408 650 Q HA 0.035 4.375 4.340 -0.000 0.000 0.205 650 Q C 0.302 176.234 176.000 -0.114 0.000 0.919 650 Q CA -0.213 55.518 55.803 -0.120 0.000 0.932 650 Q CB -0.138 28.542 28.738 -0.098 0.000 1.058 650 Q HN 0.196 nan 8.270 nan 0.000 0.517 651 N N 1.484 120.106 118.700 -0.131 0.000 2.414 651 N HA -0.074 4.666 4.740 -0.000 0.000 0.268 651 N C 0.997 176.451 175.510 -0.093 0.000 1.286 651 N CA -0.072 52.935 53.050 -0.072 0.000 0.896 651 N CB 0.599 39.038 38.487 -0.079 0.000 1.093 651 N HN 0.104 nan 8.380 nan 0.000 0.480 652 S N 2.586 118.263 115.700 -0.039 0.000 2.493 652 S HA -0.192 4.278 4.470 -0.000 0.000 0.243 652 S C 1.703 176.274 174.600 -0.049 0.000 0.991 652 S CA 0.733 58.908 58.200 -0.042 0.000 0.957 652 S CB -0.160 63.031 63.200 -0.016 0.000 0.756 652 S HN 0.669 nan 8.310 nan 0.000 0.521 653 A N 1.563 124.354 122.820 -0.049 0.000 2.119 653 A HA 0.142 4.462 4.320 -0.000 0.000 0.217 653 A C 0.857 178.380 177.584 -0.102 0.000 1.153 653 A CA 0.352 52.355 52.037 -0.056 0.000 0.692 653 A CB -0.589 18.386 19.000 -0.041 0.000 0.799 653 A HN 0.553 nan 8.150 nan 0.000 0.458 654 K N -0.382 119.932 120.400 -0.144 0.000 4.868 654 K HA -0.141 4.179 4.320 -0.000 0.000 0.314 654 K C 0.421 176.911 176.600 -0.183 0.000 0.932 654 K CA 0.173 56.353 56.287 -0.178 0.000 0.998 654 K CB -1.894 30.529 32.500 -0.128 0.000 1.704 654 K HN 0.628 nan 8.250 nan 0.000 0.426 655 G N 1.469 110.151 108.800 -0.197 0.000 2.398 655 G HA2 0.033 3.993 3.960 -0.000 0.000 0.246 655 G HA3 0.033 3.993 3.960 -0.000 0.000 0.246 655 G C 0.621 175.492 174.900 -0.049 0.000 1.289 655 G CA -0.374 44.704 45.100 -0.037 0.000 0.869 655 G HN 0.570 nan 8.290 nan 0.000 0.543 656 Q N 0.343 120.055 119.800 -0.147 0.000 2.378 656 Q HA 0.411 4.751 4.340 -0.000 0.000 0.216 656 Q C 0.741 176.815 176.000 0.124 0.000 0.892 656 Q CA 0.617 56.363 55.803 -0.094 0.000 0.931 656 Q CB 0.828 29.304 28.738 -0.437 0.000 1.086 656 Q HN 0.643 nan 8.270 nan 0.000 0.528 657 A N 0.196 123.114 122.820 0.163 0.000 2.589 657 A HA 0.577 4.897 4.320 -0.000 0.000 0.296 657 A C -1.389 176.270 177.584 0.124 0.000 1.062 657 A CA -0.570 51.606 52.037 0.231 0.000 0.686 657 A CB 1.625 20.854 19.000 0.381 0.000 1.282 657 A HN -0.025 nan 8.150 nan 0.000 0.404 658 V N 2.300 122.119 119.914 -0.159 0.000 2.398 658 V HA 0.403 4.523 4.120 -0.000 0.000 0.286 658 V C -0.290 175.581 176.094 -0.372 0.000 1.026 658 V CA -0.334 61.641 62.300 -0.542 0.000 0.868 658 V CB 1.333 32.223 31.823 -1.555 0.000 0.982 658 V HN 0.701 nan 8.190 nan 0.000 0.443 659 L N 5.449 126.504 121.223 -0.279 0.000 2.260 659 L HA 0.462 4.802 4.340 -0.000 0.000 0.289 659 L C -0.594 176.169 176.870 -0.177 0.000 1.057 659 L CA -0.036 54.673 54.840 -0.218 0.000 0.811 659 L CB 0.627 42.484 42.059 -0.335 0.000 1.184 659 L HN 0.547 nan 8.230 nan 0.000 0.429 660 F N 3.781 123.621 119.950 -0.183 0.000 2.415 660 F HA 0.288 4.815 4.527 -0.000 0.000 0.348 660 F C 0.875 176.759 175.800 0.139 0.000 1.119 660 F CA -0.721 57.272 58.000 -0.011 0.000 1.069 660 F CB 1.512 40.621 39.000 0.183 0.000 1.124 660 F HN 0.456 nan 8.300 nan 0.000 0.472 661 M N 4.616 123.953 119.600 -0.438 0.000 2.563 661 M HA 0.323 4.803 4.480 -0.000 0.000 0.231 661 M C 0.424 176.746 176.300 0.037 0.000 1.136 661 M CA 0.095 55.310 55.300 -0.142 0.000 1.026 661 M CB -0.663 31.888 32.600 -0.082 0.000 1.597 661 M HN 0.712 nan 8.290 nan 0.000 0.495 662 G N -0.468 108.254 108.800 -0.129 0.000 2.570 662 G HA2 0.086 4.046 3.960 -0.000 0.000 0.686 662 G HA3 0.086 4.046 3.960 -0.000 0.000 0.686 662 G C -1.196 173.798 174.900 0.156 0.000 1.257 662 G CA -0.946 44.234 45.100 0.133 0.000 0.846 662 G HN 0.173 nan 8.290 nan 0.000 0.627 663 D N -0.907 119.505 120.400 0.020 0.000 3.830 663 D HA -0.115 4.525 4.640 -0.000 0.000 0.247 663 D C 1.275 177.697 176.300 0.205 0.000 1.073 663 D CA 1.186 55.154 54.000 -0.053 0.000 1.116 663 D CB -0.941 39.905 40.800 0.077 0.000 0.909 663 D HN 0.603 nan 8.370 nan 0.000 0.418 664 L N 1.265 122.442 121.223 -0.077 0.000 1.995 664 L HA -0.027 4.313 4.340 -0.000 0.000 0.206 664 L C 2.655 178.918 176.870 -1.011 0.000 1.098 664 L CA 2.164 56.686 54.840 -0.530 0.000 0.762 664 L CB -0.930 40.507 42.059 -1.037 0.000 0.900 664 L HN 0.485 nan 8.230 nan 0.000 0.441 665 S N -3.241 111.655 115.700 -1.340 0.000 2.486 665 S HA -0.055 4.415 4.470 -0.000 0.000 0.220 665 S C 0.685 174.990 174.600 -0.492 0.000 1.011 665 S CA -0.053 57.453 58.200 -1.157 0.000 0.921 665 S CB -0.456 61.881 63.200 -1.438 0.000 0.785 665 S HN 0.352 nan 8.310 nan 0.000 0.517 666 Y N 2.052 121.950 120.300 -0.671 0.000 4.079 666 Y HA -0.281 4.269 4.550 -0.000 0.000 0.223 666 Y C 1.772 177.483 175.900 -0.315 0.000 1.155 666 Y CA 0.309 58.145 58.100 -0.441 0.000 1.805 666 Y CB -2.713 35.526 38.460 -0.368 0.000 1.571 666 Y HN 0.586 nan 8.280 nan 0.000 0.654 667 S N -0.429 114.982 115.700 -0.481 0.000 2.489 667 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 667 S C 1.716 176.233 174.600 -0.139 0.000 0.995 667 S CA 0.672 58.667 58.200 -0.341 0.000 0.934 667 S CB -0.251 62.521 63.200 -0.713 0.000 0.771 667 S HN 0.663 nan 8.310 nan 0.000 0.522 668 N N 2.151 120.699 118.700 -0.253 0.000 2.573 668 N HA -0.109 4.631 4.740 -0.000 0.000 0.187 668 N C 1.269 176.587 175.510 -0.321 0.000 1.107 668 N CA 0.543 53.329 53.050 -0.441 0.000 0.918 668 N CB -0.612 37.540 38.487 -0.559 0.000 0.966 668 N HN 0.503 nan 8.380 nan 0.000 0.448 669 R N -1.430 119.055 120.500 -0.025 0.000 2.297 669 R HA 0.093 4.433 4.340 -0.000 0.000 0.197 669 R C -0.199 176.116 176.300 0.025 0.000 0.943 669 R CA 0.003 56.115 56.100 0.020 0.000 1.038 669 R CB 0.039 30.378 30.300 0.064 0.000 0.957 669 R HN 0.199 nan 8.270 nan 0.000 0.484 670 W N 2.107 123.376 121.300 -0.051 0.000 2.213 670 W HA 0.234 4.894 4.660 -0.000 0.000 0.356 670 W C -1.794 174.772 176.519 0.078 0.000 1.273 670 W CA -2.178 55.179 57.345 0.021 0.000 1.391 670 W CB -0.061 29.422 29.460 0.039 0.000 1.187 670 W HN -0.169 nan 8.180 nan 0.000 0.649 671 P HA -0.131 nan 4.420 nan 0.000 0.262 671 P C -0.608 176.869 177.300 0.296 0.000 1.182 671 P CA 0.918 64.172 63.100 0.257 0.000 0.761 671 P CB 0.195 32.040 31.700 0.241 0.000 0.795 672 N N 1.472 120.310 118.700 0.230 0.000 2.714 672 N HA -0.226 4.514 4.740 -0.000 0.000 0.250 672 N C -0.149 175.604 175.510 0.405 0.000 1.117 672 N CA 0.512 53.678 53.050 0.194 0.000 0.719 672 N CB -1.882 36.724 38.487 0.198 0.000 1.081 672 N HN 0.717 nan 8.380 nan 0.000 0.557 673 H N -2.223 116.959 119.070 0.186 0.000 2.776 673 H HA -0.189 4.367 4.556 -0.000 0.000 0.300 673 H C -0.045 175.358 175.328 0.125 0.000 1.161 673 H CA 0.489 56.629 56.048 0.152 0.000 1.147 673 H CB -1.034 28.811 29.762 0.139 0.000 1.366 673 H HN 0.441 nan 8.280 nan 0.000 0.397 674 D N 1.288 121.869 120.400 0.301 0.000 5.290 674 D HA -0.138 4.502 4.640 -0.000 0.000 0.213 674 D C 0.929 177.246 176.300 0.028 0.000 1.366 674 D CA 0.724 54.846 54.000 0.203 0.000 0.836 674 D CB -0.255 40.689 40.800 0.240 0.000 1.333 674 D HN 0.573 nan 8.370 nan 0.000 0.758 675 N N 3.068 121.703 118.700 -0.109 0.000 2.609 675 N HA -0.109 4.631 4.740 -0.000 0.000 0.190 675 N C 0.896 176.302 175.510 -0.173 0.000 1.157 675 N CA -0.058 52.808 53.050 -0.306 0.000 0.918 675 N CB 0.133 37.884 38.487 -1.228 0.000 0.978 675 N HN 0.397 nan 8.380 nan 0.000 0.448 676 N N 0.966 119.684 118.700 0.031 0.000 2.396 676 N HA -0.052 4.688 4.740 -0.000 0.000 0.180 676 N C 1.317 176.888 175.510 0.102 0.000 1.028 676 N CA 0.574 53.739 53.050 0.192 0.000 0.893 676 N CB 0.069 38.671 38.487 0.191 0.000 0.967 676 N HN 0.210 nan 8.380 nan 0.000 0.440 677 R N -0.706 119.725 120.500 -0.115 0.000 2.276 677 R HA 0.017 4.357 4.340 -0.000 0.000 0.203 677 R C 1.505 177.688 176.300 -0.196 0.000 1.017 677 R CA 0.136 56.003 56.100 -0.389 0.000 1.010 677 R CB -0.324 29.526 30.300 -0.750 0.000 0.900 677 R HN 0.404 nan 8.270 nan 0.000 0.469 678 W N 0.920 122.174 121.300 -0.076 0.000 2.453 678 W HA -0.058 4.602 4.660 -0.000 0.000 0.289 678 W C 1.668 178.264 176.519 0.129 0.000 1.215 678 W CA 0.370 57.733 57.345 0.030 0.000 1.297 678 W CB 0.129 29.577 29.460 -0.021 0.000 1.113 678 W HN 0.033 nan 8.180 nan 0.000 0.551 679 D N -0.422 120.164 120.400 0.310 0.000 2.117 679 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 679 D C 2.181 178.576 176.300 0.159 0.000 0.987 679 D CA 2.412 56.550 54.000 0.229 0.000 0.829 679 D CB -0.990 39.922 40.800 0.186 0.000 0.961 679 D HN 0.218 nan 8.370 nan 0.000 0.460 680 T N -1.842 112.711 114.554 -0.002 0.000 2.708 680 T HA -0.217 4.133 4.350 -0.000 0.000 0.266 680 T C 1.955 176.710 174.700 0.093 0.000 1.037 680 T CA 0.996 62.936 62.100 -0.267 0.000 1.146 680 T CB -0.996 67.196 68.868 -1.127 0.000 0.865 680 T HN 0.241 nan 8.240 nan 0.000 0.435 681 W N 2.457 123.770 121.300 0.022 0.000 2.342 681 W HA 0.078 4.738 4.660 -0.000 0.000 0.297 681 W C 2.492 179.162 176.519 0.252 0.000 1.213 681 W CA 1.284 58.773 57.345 0.240 0.000 1.251 681 W CB -0.669 28.860 29.460 0.115 0.000 1.136 681 W HN 0.378 nan 8.180 nan 0.000 0.526 682 G N -0.059 108.961 108.800 0.368 0.000 2.422 682 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 682 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 682 G C 1.579 176.518 174.900 0.065 0.000 1.146 682 G CA 0.877 46.103 45.100 0.211 0.000 0.769 682 G HN 0.263 nan 8.290 nan 0.000 0.547 683 R N -0.968 119.624 120.500 0.153 0.000 2.073 683 R HA 0.074 4.414 4.340 -0.000 0.000 0.229 683 R C 2.256 178.645 176.300 0.150 0.000 1.120 683 R CA 0.947 57.150 56.100 0.171 0.000 0.967 683 R CB -0.468 29.988 30.300 0.260 0.000 0.862 683 R HN 0.396 nan 8.270 nan 0.000 0.436 684 F N 1.917 121.887 119.950 0.033 0.000 2.075 684 F HA -0.214 4.313 4.527 -0.000 0.000 0.297 684 F C 2.273 177.910 175.800 -0.271 0.000 1.113 684 F CA 1.869 59.813 58.000 -0.094 0.000 1.218 684 F CB -0.805 38.178 39.000 -0.028 0.000 0.984 684 F HN -0.043 nan 8.300 nan 0.000 0.472 685 S N -0.355 114.733 115.700 -1.020 0.000 2.447 685 S HA -0.203 4.267 4.470 -0.000 0.000 0.233 685 S C 1.993 176.188 174.600 -0.675 0.000 1.006 685 S CA 0.908 58.376 58.200 -1.221 0.000 0.957 685 S CB -0.963 61.199 63.200 -1.730 0.000 0.773 685 S HN 0.710 nan 8.310 nan 0.000 0.507 686 E N 2.656 122.624 120.200 -0.386 0.000 2.147 686 E HA -0.325 4.025 4.350 -0.000 0.000 0.199 686 E C 2.259 178.811 176.600 -0.080 0.000 1.005 686 E CA 1.654 57.940 56.400 -0.190 0.000 0.810 686 E CB -0.303 29.364 29.700 -0.056 0.000 0.736 686 E HN 0.839 nan 8.360 nan 0.000 0.460 687 R N 0.003 120.487 120.500 -0.027 0.000 2.249 687 R HA -0.092 4.248 4.340 -0.000 0.000 0.230 687 R C 2.180 178.590 176.300 0.183 0.000 1.121 687 R CA 1.642 57.821 56.100 0.132 0.000 0.997 687 R CB -0.244 30.093 30.300 0.063 0.000 0.867 687 R HN 0.023 nan 8.270 nan 0.000 0.465 688 S N 0.051 115.784 115.700 0.056 0.000 2.655 688 S HA 0.048 4.518 4.470 -0.000 0.000 0.231 688 S C 1.770 176.461 174.600 0.153 0.000 1.044 688 S CA 0.257 58.566 58.200 0.181 0.000 0.910 688 S CB 0.109 63.490 63.200 0.302 0.000 0.833 688 S HN 0.160 nan 8.310 nan 0.000 0.581 689 V N 2.835 122.630 119.914 -0.200 0.000 2.867 689 V HA 0.054 4.174 4.120 -0.000 0.000 0.260 689 V C 2.554 178.580 176.094 -0.113 0.000 1.099 689 V CA 1.465 63.602 62.300 -0.272 0.000 1.122 689 V CB -1.483 30.014 31.823 -0.544 0.000 0.708 689 V HN 0.567 nan 8.190 nan 0.000 0.490 690 A N -1.391 121.312 122.820 -0.195 0.000 2.119 690 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 690 A C 1.889 179.142 177.584 -0.551 0.000 1.152 690 A CA 0.986 52.745 52.037 -0.462 0.000 0.708 690 A CB -0.346 18.183 19.000 -0.785 0.000 0.805 690 A HN 0.587 nan 8.150 nan 0.000 0.460 691 Y N -0.382 119.853 120.300 -0.109 0.000 2.535 691 Y HA 0.192 4.742 4.550 -0.000 0.000 0.266 691 Y C 0.853 176.723 175.900 -0.051 0.000 1.088 691 Y CA 0.288 58.242 58.100 -0.243 0.000 1.285 691 Y CB 0.438 38.553 38.460 -0.575 0.000 1.166 691 Y HN 0.486 nan 8.280 nan 0.000 0.525 692 Q N 0.865 120.784 119.800 0.199 0.000 2.331 692 Q HA 0.453 4.793 4.340 -0.000 0.000 0.272 692 Q C -3.158 173.003 176.000 0.268 0.000 1.062 692 Q CA -2.598 53.350 55.803 0.242 0.000 0.806 692 Q CB 2.776 31.677 28.738 0.270 0.000 1.312 692 Q HN -0.165 nan 8.270 nan 0.000 0.431 693 P HA 0.017 nan 4.420 nan 0.000 0.268 693 P C -1.245 176.204 177.300 0.248 0.000 1.205 693 P CA 0.074 63.272 63.100 0.163 0.000 0.771 693 P CB 0.422 32.161 31.700 0.065 0.000 0.858 694 W N 2.854 123.980 121.300 -0.291 0.000 2.475 694 W HA 0.445 5.105 4.660 0.000 0.000 0.317 694 W C 0.105 176.132 176.519 -0.820 0.000 1.046 694 W CA -0.519 56.468 57.345 -0.596 0.000 1.215 694 W CB 0.767 29.603 29.460 -1.040 0.000 1.335 694 W HN 0.178 nan 8.180 nan 0.000 0.471 695 I N 3.870 124.259 120.570 -0.301 0.000 2.291 695 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 695 I C -0.315 175.803 176.117 0.001 0.000 1.050 695 I CA -0.638 60.598 61.300 -0.106 0.000 1.245 695 I CB 0.206 38.235 38.000 0.048 0.000 1.405 695 I HN 0.268 nan 8.210 nan 0.000 0.478 696 W N 5.382 126.950 121.300 0.446 0.000 2.190 696 W HA 0.338 4.998 4.660 0.000 0.000 0.330 696 W C 0.309 177.106 176.519 0.463 0.000 1.299 696 W CA -0.314 57.322 57.345 0.486 0.000 1.215 696 W CB 0.580 30.328 29.460 0.479 0.000 1.147 696 W HN 0.290 nan 8.180 nan 0.000 0.563 697 T N 2.139 117.097 114.554 0.674 0.000 2.881 697 T HA 0.556 4.906 4.350 -0.000 0.000 0.290 697 T C -0.436 174.420 174.700 0.260 0.000 1.000 697 T CA -0.703 61.631 62.100 0.391 0.000 0.978 697 T CB 1.333 70.361 68.868 0.267 0.000 0.997 697 T HN 0.505 nan 8.240 nan 0.000 0.443 698 A N 2.472 125.349 122.820 0.095 0.000 2.320 698 A HA 0.738 5.058 4.320 -0.000 0.000 0.287 698 A C 0.725 178.260 177.584 -0.081 0.000 1.181 698 A CA -0.382 51.539 52.037 -0.194 0.000 0.831 698 A CB 0.099 18.949 19.000 -0.249 0.000 1.102 698 A HN 0.961 nan 8.150 nan 0.000 0.513 699 G N 0.967 109.591 108.800 -0.293 0.000 2.509 699 G HA2 0.394 4.354 3.960 -0.000 0.000 0.328 699 G HA3 0.394 4.354 3.960 -0.000 0.000 0.328 699 G C 0.717 175.376 174.900 -0.402 0.000 1.194 699 G CA -0.184 44.536 45.100 -0.635 0.000 0.967 699 G HN 0.780 nan 8.290 nan 0.000 0.488 700 N N -0.538 117.823 118.700 -0.566 0.000 2.430 700 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 700 N C 0.948 176.103 175.510 -0.593 0.000 1.032 700 N CA 1.083 53.612 53.050 -0.868 0.000 0.893 700 N CB -0.280 37.655 38.487 -0.919 0.000 0.957 700 N HN 0.600 nan 8.380 nan 0.000 0.442 701 H N -0.201 118.611 119.070 -0.429 0.000 2.547 701 H HA 0.136 4.692 4.556 -0.000 0.000 0.266 701 H C 0.528 175.674 175.328 -0.302 0.000 0.988 701 H CA 0.437 56.225 56.048 -0.433 0.000 1.147 701 H CB 0.585 29.909 29.762 -0.730 0.000 1.365 701 H HN 0.338 nan 8.280 nan 0.000 0.589 702 E N -0.125 119.962 120.200 -0.189 0.000 2.481 702 E HA 0.107 4.457 4.350 -0.000 0.000 0.198 702 E C 1.884 178.366 176.600 -0.197 0.000 1.027 702 E CA -0.132 56.234 56.400 -0.056 0.000 0.900 702 E CB 0.409 29.937 29.700 -0.286 0.000 0.993 702 E HN 0.403 nan 8.360 nan 0.000 0.482 703 I N 0.856 121.144 120.570 -0.471 0.000 2.252 703 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 703 I C 0.162 176.042 176.117 -0.394 0.000 1.102 703 I CA 0.691 61.485 61.300 -0.845 0.000 1.385 703 I CB -0.116 37.490 38.000 -0.656 0.000 1.064 703 I HN 0.064 nan 8.210 nan 0.000 0.414 704 D N 0.801 121.139 120.400 -0.104 0.000 2.704 704 D HA -0.259 4.381 4.640 -0.000 0.000 0.232 704 D C -0.522 175.903 176.300 0.208 0.000 1.183 704 D CA 0.780 54.883 54.000 0.173 0.000 0.647 704 D CB -1.145 39.713 40.800 0.096 0.000 1.013 704 D HN 0.362 nan 8.370 nan 0.000 0.415 705 Y N 0.327 120.618 120.300 -0.015 0.000 2.383 705 Y HA 0.439 4.989 4.550 0.000 0.000 0.344 705 Y C -0.214 175.609 175.900 -0.130 0.000 0.986 705 Y CA -0.933 57.108 58.100 -0.099 0.000 1.175 705 Y CB 0.947 39.324 38.460 -0.138 0.000 1.152 705 Y HN 0.133 nan 8.280 nan 0.000 0.511 706 A N 8.751 131.191 122.820 -0.632 0.000 2.984 706 A HA 0.424 4.744 4.320 -0.000 0.000 0.320 706 A C -2.510 174.536 177.584 -0.897 0.000 1.142 706 A CA -1.305 50.304 52.037 -0.712 0.000 0.772 706 A CB 0.608 19.191 19.000 -0.695 0.000 1.195 706 A HN 0.604 nan 8.150 nan 0.000 0.459 707 P HA -0.179 nan 4.420 nan 0.000 0.216 707 P C 1.096 178.040 177.300 -0.594 0.000 1.150 707 P CA 1.638 63.977 63.100 -1.269 0.000 0.837 707 P CB 0.153 31.268 31.700 -0.975 0.000 0.786 708 D N 0.509 120.647 120.400 -0.436 0.000 2.190 708 D HA -0.182 4.458 4.640 -0.000 0.000 0.200 708 D C 1.437 177.559 176.300 -0.296 0.000 0.992 708 D CA 1.273 55.107 54.000 -0.276 0.000 0.854 708 D CB -0.770 39.892 40.800 -0.229 0.000 0.936 708 D HN 0.340 nan 8.370 nan 0.000 0.462 709 I N -4.614 115.702 120.570 -0.422 0.000 3.762 709 I HA 0.518 4.688 4.170 -0.000 0.000 0.333 709 I C 0.949 176.872 176.117 -0.322 0.000 1.566 709 I CA -0.187 60.834 61.300 -0.465 0.000 1.129 709 I CB 0.420 37.907 38.000 -0.855 0.000 1.218 709 I HN 0.000 nan 8.210 nan 0.000 0.456 710 G N 1.643 110.279 108.800 -0.275 0.000 2.221 710 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.265 710 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.265 710 G C -0.177 174.620 174.900 -0.172 0.000 1.041 710 G CA 0.072 45.108 45.100 -0.108 0.000 0.807 710 G HN 0.568 nan 8.290 nan 0.000 0.502 711 E N -0.474 119.449 120.200 -0.462 0.000 2.256 711 E HA 0.445 4.795 4.350 -0.000 0.000 0.243 711 E C 0.138 176.516 176.600 -0.370 0.000 0.925 711 E CA -0.708 55.471 56.400 -0.369 0.000 0.748 711 E CB 0.502 29.829 29.700 -0.623 0.000 1.206 711 E HN 0.454 nan 8.360 nan 0.000 0.428 712 Y N 0.144 120.414 120.300 -0.049 0.000 2.509 712 Y HA 0.029 4.579 4.550 -0.000 0.000 0.270 712 Y C 0.830 176.873 175.900 0.239 0.000 1.103 712 Y CA 0.186 58.364 58.100 0.129 0.000 1.278 712 Y CB 0.722 39.248 38.460 0.111 0.000 1.087 712 Y HN 0.125 nan 8.280 nan 0.000 0.542 713 Q N 2.634 122.592 119.800 0.263 0.000 2.296 713 Q HA 0.250 4.590 4.340 -0.000 0.000 0.257 713 Q C -2.404 173.691 176.000 0.158 0.000 0.942 713 Q CA -2.333 53.587 55.803 0.195 0.000 0.939 713 Q CB 0.661 29.489 28.738 0.150 0.000 1.198 713 Q HN 0.159 nan 8.270 nan 0.000 0.429 714 P HA 0.191 nan 4.420 nan 0.000 0.276 714 P C -0.471 176.836 177.300 0.012 0.000 1.252 714 P CA -0.401 62.639 63.100 -0.099 0.000 0.802 714 P CB 0.599 32.067 31.700 -0.386 0.000 1.035 715 F N -2.567 117.418 119.950 0.057 0.000 3.006 715 F HA -0.232 4.295 4.527 -0.000 0.000 0.289 715 F C 1.660 177.427 175.800 -0.055 0.000 0.772 715 F CA 0.369 58.388 58.000 0.031 0.000 1.162 715 F CB -2.739 36.301 39.000 0.066 0.000 1.382 715 F HN -0.045 nan 8.300 nan 0.000 0.406 716 V N -0.284 119.652 119.914 0.037 0.000 2.261 716 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 716 V C 0.195 176.014 176.094 -0.459 0.000 1.047 716 V CA 2.761 65.000 62.300 -0.103 0.000 1.015 716 V CB -1.161 30.691 31.823 0.048 0.000 0.642 716 V HN 0.179 nan 8.190 nan 0.000 0.446 717 P HA -0.165 nan 4.420 nan 0.000 0.214 717 P C 1.762 178.502 177.300 -0.934 0.000 1.162 717 P CA 1.408 63.882 63.100 -1.044 0.000 0.879 717 P CB -0.167 30.990 31.700 -0.905 0.000 0.786 718 F N 0.238 119.702 119.950 -0.809 0.000 2.095 718 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 718 F C 2.089 177.656 175.800 -0.388 0.000 1.104 718 F CA 1.886 59.519 58.000 -0.612 0.000 1.232 718 F CB -1.267 37.571 39.000 -0.271 0.000 0.987 718 F HN -0.143 nan 8.300 nan 0.000 0.475 719 T N 0.699 115.030 114.554 -0.371 0.000 2.833 719 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 719 T C 1.796 176.210 174.700 -0.477 0.000 1.054 719 T CA 1.515 63.357 62.100 -0.430 0.000 1.135 719 T CB -0.318 68.442 68.868 -0.180 0.000 0.869 719 T HN 0.337 nan 8.240 nan 0.000 0.466 720 N N 0.432 118.828 118.700 -0.506 0.000 2.333 720 N HA 0.072 4.812 4.740 -0.000 0.000 0.178 720 N C 2.034 177.344 175.510 -0.333 0.000 1.018 720 N CA 0.654 53.461 53.050 -0.405 0.000 0.882 720 N CB 0.095 38.271 38.487 -0.519 0.000 0.984 720 N HN 0.388 nan 8.380 nan 0.000 0.434 721 R N -0.583 119.591 120.500 -0.543 0.000 2.112 721 R HA 0.057 4.397 4.340 -0.000 0.000 0.216 721 R C 0.110 175.878 176.300 -0.887 0.000 1.080 721 R CA 0.726 56.453 56.100 -0.622 0.000 0.996 721 R CB 0.153 29.969 30.300 -0.807 0.000 0.902 721 R HN 0.141 nan 8.270 nan 0.000 0.449 722 Y N 2.035 121.898 120.300 -0.728 0.000 2.842 722 Y HA 0.310 4.860 4.550 -0.000 0.000 0.334 722 Y C -2.090 173.375 175.900 -0.726 0.000 1.019 722 Y CA -3.192 54.429 58.100 -0.797 0.000 1.258 722 Y CB 0.629 38.247 38.460 -1.403 0.000 1.106 722 Y HN -0.005 nan 8.280 nan 0.000 0.545 723 P HA 0.133 nan 4.420 nan 0.000 0.271 723 P C -0.121 177.045 177.300 -0.223 0.000 1.233 723 P CA -0.026 62.805 63.100 -0.448 0.000 0.789 723 P CB 1.630 32.954 31.700 -0.627 0.000 0.951 724 T N 0.955 115.371 114.554 -0.230 0.000 2.906 724 T HA 0.446 4.796 4.350 -0.000 0.000 0.295 724 T C -2.424 172.058 174.700 -0.362 0.000 1.061 724 T CA -1.676 60.229 62.100 -0.325 0.000 1.000 724 T CB 1.617 70.204 68.868 -0.469 0.000 1.103 724 T HN 0.305 nan 8.240 nan 0.000 0.486 725 P HA 0.157 nan 4.420 nan 0.000 0.220 725 P C 0.858 178.003 177.300 -0.259 0.000 1.793 725 P CA -0.199 62.722 63.100 -0.298 0.000 0.917 725 P CB -0.491 31.131 31.700 -0.129 0.000 1.755 726 H N 1.218 120.095 119.070 -0.322 0.000 2.357 726 H HA -0.125 4.431 4.556 -0.000 0.000 0.301 726 H C 0.800 176.060 175.328 -0.114 0.000 1.082 726 H CA 1.297 57.219 56.048 -0.210 0.000 1.342 726 H CB -0.758 28.791 29.762 -0.354 0.000 1.389 726 H HN 0.129 nan 8.280 nan 0.000 0.511 727 E N 2.404 122.266 120.200 -0.563 0.000 2.085 727 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 727 E C 2.464 178.997 176.600 -0.111 0.000 0.994 727 E CA 1.376 57.614 56.400 -0.270 0.000 0.801 727 E CB -0.796 28.704 29.700 -0.333 0.000 0.743 727 E HN 0.611 nan 8.360 nan 0.000 0.453 728 A N 0.444 123.198 122.820 -0.109 0.000 2.178 728 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 728 A C 2.234 179.784 177.584 -0.057 0.000 1.157 728 A CA 1.553 53.562 52.037 -0.047 0.000 0.689 728 A CB -0.470 18.534 19.000 0.008 0.000 0.787 728 A HN 0.234 nan 8.150 nan 0.000 0.465 729 S N -2.138 113.599 115.700 0.062 0.000 2.503 729 S HA 0.359 4.829 4.470 -0.000 0.000 0.215 729 S C 1.289 176.081 174.600 0.320 0.000 1.003 729 S CA 1.263 59.580 58.200 0.194 0.000 0.910 729 S CB -0.083 63.420 63.200 0.505 0.000 0.790 729 S HN 1.705 nan 8.310 nan 0.000 0.514 730 G N 0.861 109.799 108.800 0.231 0.000 2.144 730 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 730 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 730 G C 0.042 175.172 174.900 0.384 0.000 0.988 730 G CA 0.355 45.634 45.100 0.298 0.000 0.659 730 G HN 0.891 nan 8.290 nan 0.000 0.522 731 S N -0.367 115.419 115.700 0.144 0.000 2.489 731 S HA 0.630 5.100 4.470 -0.000 0.000 0.291 731 S C 1.331 175.927 174.600 -0.008 0.000 1.151 731 S CA 0.740 58.856 58.200 -0.139 0.000 1.082 731 S CB 1.495 64.235 63.200 -0.767 0.000 1.019 731 S HN 1.368 nan 8.310 nan 0.000 0.492 732 G N 2.350 111.117 108.800 -0.055 0.000 3.233 732 G HA2 0.201 4.161 3.960 -0.000 0.000 0.227 732 G HA3 0.201 4.161 3.960 -0.000 0.000 0.227 732 G C -0.122 174.535 174.900 -0.406 0.000 1.175 732 G CA -0.195 44.867 45.100 -0.063 0.000 0.781 732 G HN 0.708 nan 8.290 nan 0.000 0.542 733 D N -0.602 119.244 120.400 -0.922 0.000 2.879 733 D HA 0.233 4.873 4.640 -0.000 0.000 0.236 733 D C -1.971 173.422 176.300 -1.512 0.000 1.171 733 D CA -1.502 51.719 54.000 -1.299 0.000 0.868 733 D CB 3.323 43.058 40.800 -1.775 0.000 1.598 733 D HN -0.139 nan 8.370 nan 0.000 0.497 734 P HA -0.004 nan 4.420 nan 0.000 0.226 734 P C 1.545 178.629 177.300 -0.359 0.000 1.153 734 P CA 0.364 62.996 63.100 -0.781 0.000 0.777 734 P CB 0.610 32.003 31.700 -0.513 0.000 0.794 735 L N -2.023 118.943 121.223 -0.429 0.000 2.395 735 L HA 0.039 4.379 4.340 -0.000 0.000 0.218 735 L C 0.853 177.816 176.870 0.155 0.000 1.130 735 L CA 0.408 55.184 54.840 -0.107 0.000 0.826 735 L CB -0.594 41.343 42.059 -0.204 0.000 0.941 735 L HN 0.121 nan 8.230 nan 0.000 0.451 736 W N -0.143 121.124 121.300 -0.054 0.000 2.957 736 W HA 0.588 5.248 4.660 -0.000 0.000 0.336 736 W C -0.937 175.351 176.519 -0.384 0.000 1.087 736 W CA -1.399 55.839 57.345 -0.178 0.000 1.235 736 W CB 0.094 29.432 29.460 -0.203 0.000 1.399 736 W HN 0.019 nan 8.180 nan 0.000 0.480 737 Y N 0.339 120.451 120.300 -0.312 0.000 2.852 737 Y HA 0.866 5.416 4.550 -0.000 0.000 0.350 737 Y C -1.556 174.528 175.900 0.307 0.000 1.272 737 Y CA -2.055 55.852 58.100 -0.322 0.000 1.086 737 Y CB 0.285 38.696 38.460 -0.082 0.000 1.408 737 Y HN 1.108 nan 8.280 nan 0.000 0.447 738 A N 1.177 124.363 122.820 0.609 0.000 2.515 738 A HA 0.897 5.217 4.320 -0.000 0.000 0.298 738 A C -1.338 176.533 177.584 0.480 0.000 1.059 738 A CA -0.411 51.941 52.037 0.526 0.000 0.698 738 A CB 1.388 20.832 19.000 0.741 0.000 1.289 738 A HN 1.400 nan 8.150 nan 0.000 0.404 739 I N -2.118 118.547 120.570 0.158 0.000 3.074 739 I HA 0.752 4.922 4.170 -0.000 0.000 0.310 739 I C -0.969 174.927 176.117 -0.369 0.000 1.153 739 I CA -1.091 60.186 61.300 -0.038 0.000 0.993 739 I CB 2.401 40.469 38.000 0.114 0.000 1.237 739 I HN 0.463 nan 8.210 nan 0.000 0.443 740 K N 2.296 122.413 120.400 -0.472 0.000 2.292 740 K HA 0.649 4.969 4.320 -0.000 0.000 0.257 740 K C -1.058 175.446 176.600 -0.159 0.000 0.940 740 K CA -0.725 55.315 56.287 -0.412 0.000 0.811 740 K CB 2.345 34.511 32.500 -0.557 0.000 1.120 740 K HN 0.572 nan 8.250 nan 0.000 0.428 741 R N 2.328 122.788 120.500 -0.067 0.000 2.515 741 R HA 0.505 4.845 4.340 -0.000 0.000 0.291 741 R C -0.371 175.869 176.300 -0.099 0.000 1.046 741 R CA 0.384 56.440 56.100 -0.074 0.000 0.914 741 R CB 1.235 31.518 30.300 -0.027 0.000 1.191 741 R HN 0.817 nan 8.270 nan 0.000 0.435 742 A N 2.223 124.944 122.820 -0.165 0.000 5.295 742 A HA -0.350 3.970 4.320 -0.000 0.000 0.313 742 A C 0.793 178.394 177.584 0.028 0.000 1.912 742 A CA 1.657 53.633 52.037 -0.102 0.000 0.714 742 A CB -2.182 16.717 19.000 -0.169 0.000 1.319 742 A HN 1.181 nan 8.150 nan 0.000 0.375 743 S N 0.374 116.166 115.700 0.153 0.000 2.577 743 S HA 0.616 5.086 4.470 -0.000 0.000 0.219 743 S C 0.514 175.323 174.600 0.348 0.000 0.962 743 S CA 1.043 59.391 58.200 0.246 0.000 0.921 743 S CB -0.295 63.120 63.200 0.359 0.000 0.789 743 S HN 2.221 nan 8.310 nan 0.000 0.497 744 A N 1.300 124.314 122.820 0.323 0.000 2.325 744 A HA 0.696 5.016 4.320 -0.000 0.000 0.333 744 A C -0.829 176.867 177.584 0.186 0.000 1.155 744 A CA -0.677 51.569 52.037 0.348 0.000 0.814 744 A CB 0.627 19.880 19.000 0.422 0.000 1.206 744 A HN 0.619 nan 8.150 nan 0.000 0.482 745 H N 1.482 120.599 119.070 0.078 0.000 2.638 745 H HA 0.605 5.161 4.556 -0.000 0.000 0.317 745 H C -1.092 174.225 175.328 -0.017 0.000 1.006 745 H CA -0.496 55.544 56.048 -0.012 0.000 1.222 745 H CB 0.537 30.276 29.762 -0.037 0.000 1.419 745 H HN 0.543 nan 8.280 nan 0.000 0.489 746 I N 7.041 127.675 120.570 0.106 0.000 2.339 746 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 746 I C -0.374 175.809 176.117 0.110 0.000 0.994 746 I CA -0.540 60.791 61.300 0.053 0.000 1.191 746 I CB 1.543 39.510 38.000 -0.056 0.000 1.343 746 I HN 0.513 nan 8.210 nan 0.000 0.458 747 I N 6.857 127.478 120.570 0.085 0.000 2.362 747 I HA 0.319 4.489 4.170 -0.000 0.000 0.289 747 I C -0.496 175.623 176.117 0.004 0.000 0.994 747 I CA -0.776 60.611 61.300 0.144 0.000 1.158 747 I CB 1.853 39.969 38.000 0.193 0.000 1.315 747 I HN 0.206 nan 8.210 nan 0.000 0.451 748 V N 7.658 127.507 119.914 -0.108 0.000 2.370 748 V HA 0.424 4.544 4.120 -0.000 0.000 0.279 748 V C 0.178 176.257 176.094 -0.025 0.000 1.029 748 V CA -0.418 61.772 62.300 -0.183 0.000 0.870 748 V CB 1.452 32.945 31.823 -0.550 0.000 0.984 748 V HN 0.505 nan 8.190 nan 0.000 0.451 749 L N 3.081 124.316 121.223 0.021 0.000 2.334 749 L HA 0.608 4.948 4.340 -0.000 0.000 0.270 749 L C 0.316 177.258 176.870 0.120 0.000 1.018 749 L CA -0.393 54.486 54.840 0.065 0.000 0.811 749 L CB 2.052 44.076 42.059 -0.059 0.000 1.271 749 L HN 0.589 nan 8.230 nan 0.000 0.443 750 S N -0.499 115.306 115.700 0.175 0.000 2.520 750 S HA 0.204 4.674 4.470 -0.000 0.000 0.324 750 S C 0.800 175.476 174.600 0.126 0.000 1.069 750 S CA -0.592 57.718 58.200 0.183 0.000 1.121 750 S CB 1.130 64.510 63.200 0.300 0.000 0.971 750 S HN 0.632 nan 8.310 nan 0.000 0.463 751 S N 3.723 119.412 115.700 -0.018 0.000 2.399 751 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 751 S C 0.513 174.886 174.600 -0.378 0.000 1.022 751 S CA 1.328 59.353 58.200 -0.290 0.000 0.983 751 S CB -0.289 62.538 63.200 -0.621 0.000 0.803 751 S HN 0.894 nan 8.310 nan 0.000 0.480 752 Y N 1.328 121.750 120.300 0.205 0.000 2.571 752 Y HA 0.398 4.948 4.550 -0.000 0.000 0.275 752 Y C 0.726 176.755 175.900 0.215 0.000 1.179 752 Y CA -0.459 57.760 58.100 0.199 0.000 1.242 752 Y CB 0.167 38.755 38.460 0.214 0.000 1.126 752 Y HN 0.031 nan 8.280 nan 0.000 0.524 753 S N -0.486 115.373 115.700 0.265 0.000 2.664 753 S HA 0.588 5.058 4.470 -0.000 0.000 0.304 753 S C 0.509 175.139 174.600 0.051 0.000 1.099 753 S CA -0.776 57.561 58.200 0.228 0.000 1.003 753 S CB 1.269 64.677 63.200 0.346 0.000 1.092 753 S HN 0.415 nan 8.310 nan 0.000 0.525 754 G N 0.352 109.134 108.800 -0.030 0.000 2.432 754 G HA2 0.372 4.332 3.960 -0.000 0.000 0.239 754 G HA3 0.372 4.332 3.960 -0.000 0.000 0.239 754 G C -0.198 174.591 174.900 -0.185 0.000 1.291 754 G CA -0.126 44.842 45.100 -0.221 0.000 0.863 754 G HN 0.690 nan 8.290 nan 0.000 0.560 755 F N 0.362 120.217 119.950 -0.158 0.000 2.960 755 F HA 0.317 4.844 4.527 -0.000 0.000 0.345 755 F C 0.412 176.096 175.800 -0.194 0.000 1.147 755 F CA -0.961 56.924 58.000 -0.191 0.000 1.099 755 F CB -1.041 37.749 39.000 -0.350 0.000 1.219 755 F HN 0.441 nan 8.300 nan 0.000 0.525 756 V N -0.286 119.556 119.914 -0.121 0.000 3.264 756 V HA 0.289 4.409 4.120 -0.000 0.000 0.304 756 V C 0.904 176.750 176.094 -0.413 0.000 1.086 756 V CA -1.317 60.888 62.300 -0.158 0.000 1.090 756 V CB 0.696 32.392 31.823 -0.211 0.000 1.112 756 V HN 0.385 nan 8.190 nan 0.000 0.472 757 K N 0.876 120.782 120.400 -0.825 0.000 2.527 757 K HA 0.014 4.334 4.320 -0.000 0.000 0.278 757 K C -0.249 175.873 176.600 -0.797 0.000 0.981 757 K CA 0.919 56.233 56.287 -1.622 0.000 1.009 757 K CB -0.348 31.424 32.500 -1.213 0.000 0.895 757 K HN 0.879 nan 8.250 nan 0.000 0.493 758 Y N -0.731 119.312 120.300 -0.427 0.000 4.766 758 Y HA -0.368 4.182 4.550 -0.000 0.000 0.289 758 Y C 0.553 176.439 175.900 -0.023 0.000 0.965 758 Y CA 0.724 58.760 58.100 -0.107 0.000 1.738 758 Y CB -1.950 36.447 38.460 -0.103 0.000 1.062 758 Y HN 0.697 nan 8.280 nan 0.000 0.440 759 S N 1.187 116.929 115.700 0.071 0.000 2.592 759 S HA 0.302 4.772 4.470 -0.000 0.000 0.271 759 S C -1.455 173.222 174.600 0.127 0.000 1.326 759 S CA -0.670 57.577 58.200 0.078 0.000 1.024 759 S CB 1.775 64.975 63.200 0.000 0.000 0.921 759 S HN -0.085 nan 8.310 nan 0.000 0.527 760 P HA -0.192 nan 4.420 nan 0.000 0.215 760 P C 1.694 179.024 177.300 0.050 0.000 1.157 760 P CA 1.395 64.616 63.100 0.201 0.000 0.874 760 P CB 0.014 31.928 31.700 0.357 0.000 0.790 761 Q N -1.780 117.718 119.800 -0.503 0.000 2.084 761 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 761 Q C 2.179 178.103 176.000 -0.127 0.000 0.978 761 Q CA 1.398 56.584 55.803 -1.029 0.000 0.844 761 Q CB -0.619 27.302 28.738 -1.361 0.000 0.898 761 Q HN 0.198 nan 8.270 nan 0.000 0.426 762 Y N 1.058 121.338 120.300 -0.033 0.000 2.145 762 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 762 Y C 1.931 177.878 175.900 0.078 0.000 1.145 762 Y CA 1.830 60.017 58.100 0.144 0.000 1.148 762 Y CB 0.045 38.568 38.460 0.104 0.000 0.981 762 Y HN -0.028 nan 8.280 nan 0.000 0.507 763 K N -1.040 119.544 120.400 0.306 0.000 2.057 763 K HA -0.252 4.068 4.320 -0.000 0.000 0.207 763 K C 1.954 178.601 176.600 0.078 0.000 1.049 763 K CA 1.758 58.158 56.287 0.189 0.000 0.931 763 K CB -0.731 31.907 32.500 0.231 0.000 0.714 763 K HN 0.518 nan 8.250 nan 0.000 0.440 764 W N 1.162 122.489 121.300 0.045 0.000 2.355 764 W HA -0.249 4.411 4.660 0.000 0.000 0.309 764 W C 1.910 178.430 176.519 0.003 0.000 1.206 764 W CA 1.290 58.687 57.345 0.087 0.000 1.284 764 W CB -0.529 29.087 29.460 0.261 0.000 1.145 764 W HN 0.022 nan 8.180 nan 0.000 0.502 765 F N 2.054 121.831 119.950 -0.288 0.000 2.095 765 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 765 F C 2.701 178.033 175.800 -0.779 0.000 1.104 765 F CA 3.097 60.716 58.000 -0.634 0.000 1.232 765 F CB -1.118 37.558 39.000 -0.539 0.000 0.987 765 F HN -0.027 nan 8.300 nan 0.000 0.475 766 T N -2.454 111.563 114.554 -0.896 0.000 2.746 766 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 766 T C 2.197 176.488 174.700 -0.681 0.000 1.039 766 T CA 1.574 63.107 62.100 -0.945 0.000 1.142 766 T CB -1.052 67.405 68.868 -0.685 0.000 0.866 766 T HN 0.268 nan 8.240 nan 0.000 0.444 767 S N 1.538 116.927 115.700 -0.520 0.000 2.368 767 S HA -0.104 4.366 4.470 -0.000 0.000 0.225 767 S C 2.072 176.366 174.600 -0.511 0.000 1.030 767 S CA 1.426 59.387 58.200 -0.397 0.000 0.999 767 S CB -0.483 62.547 63.200 -0.283 0.000 0.844 767 S HN 0.601 nan 8.310 nan 0.000 0.459 768 E N 1.587 121.318 120.200 -0.782 0.000 2.118 768 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 768 E C 1.831 178.032 176.600 -0.664 0.000 0.992 768 E CA 0.978 56.934 56.400 -0.740 0.000 0.804 768 E CB -0.467 28.536 29.700 -1.162 0.000 0.741 768 E HN 0.471 nan 8.360 nan 0.000 0.458 769 L N 0.268 120.940 121.223 -0.918 0.000 2.083 769 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 769 L C 2.218 178.641 176.870 -0.746 0.000 1.083 769 L CA 1.568 55.771 54.840 -1.061 0.000 0.752 769 L CB -0.387 40.692 42.059 -1.632 0.000 0.899 769 L HN 0.207 nan 8.230 nan 0.000 0.433 770 E N -0.138 119.774 120.200 -0.481 0.000 2.347 770 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 770 E C 1.871 178.394 176.600 -0.128 0.000 1.008 770 E CA 0.583 56.878 56.400 -0.175 0.000 0.852 770 E CB 0.117 29.761 29.700 -0.095 0.000 0.783 770 E HN 0.419 nan 8.360 nan 0.000 0.505 771 K N 0.516 120.814 120.400 -0.171 0.000 2.365 771 K HA 0.053 4.373 4.320 -0.000 0.000 0.197 771 K C 0.327 176.922 176.600 -0.009 0.000 1.042 771 K CA -0.025 56.239 56.287 -0.037 0.000 0.987 771 K CB 0.509 33.032 32.500 0.038 0.000 0.779 771 K HN -0.090 nan 8.250 nan 0.000 0.484 772 V N 2.856 122.647 119.914 -0.205 0.000 2.673 772 V HA -0.058 4.062 4.120 -0.000 0.000 0.303 772 V C 0.095 176.120 176.094 -0.115 0.000 1.046 772 V CA 0.025 62.150 62.300 -0.293 0.000 1.126 772 V CB 0.587 32.115 31.823 -0.492 0.000 0.934 772 V HN 0.267 nan 8.190 nan 0.000 0.487 773 N N 4.129 122.802 118.700 -0.046 0.000 2.540 773 N HA 0.300 5.040 4.740 -0.000 0.000 0.275 773 N C 0.734 176.186 175.510 -0.096 0.000 1.053 773 N CA -0.641 52.374 53.050 -0.058 0.000 0.876 773 N CB 1.303 39.802 38.487 0.021 0.000 1.284 773 N HN 0.422 nan 8.380 nan 0.000 0.518 774 R N 1.225 121.549 120.500 -0.293 0.000 2.280 774 R HA 0.082 4.422 4.340 -0.000 0.000 0.207 774 R C 0.829 177.152 176.300 0.040 0.000 1.043 774 R CA 0.401 56.295 56.100 -0.343 0.000 1.006 774 R CB -0.061 29.562 30.300 -1.128 0.000 0.885 774 R HN 0.413 nan 8.270 nan 0.000 0.467 775 S N 0.554 116.308 115.700 0.089 0.000 2.496 775 S HA -0.036 4.434 4.470 -0.000 0.000 0.224 775 S C 1.654 176.325 174.600 0.118 0.000 0.996 775 S CA 0.542 58.928 58.200 0.310 0.000 0.927 775 S CB 0.345 63.703 63.200 0.263 0.000 0.774 775 S HN 0.406 nan 8.310 nan 0.000 0.524 776 E N 1.042 121.285 120.200 0.072 0.000 2.175 776 E HA 0.002 4.352 4.350 -0.000 0.000 0.195 776 E C -0.028 176.603 176.600 0.050 0.000 0.934 776 E CA 0.721 57.147 56.400 0.044 0.000 0.870 776 E CB 0.514 30.240 29.700 0.044 0.000 0.838 776 E HN 0.433 nan 8.360 nan 0.000 0.474 777 T N -0.901 113.696 114.554 0.071 0.000 3.064 777 T HA 0.356 4.706 4.350 -0.000 0.000 0.367 777 T C -2.522 172.233 174.700 0.092 0.000 1.202 777 T CA -1.980 60.185 62.100 0.108 0.000 1.133 777 T CB 1.546 70.492 68.868 0.131 0.000 1.074 777 T HN -0.166 nan 8.240 nan 0.000 0.519 778 P HA -0.040 nan 4.420 nan 0.000 0.215 778 P C -0.237 176.906 177.300 -0.260 0.000 1.153 778 P CA 0.823 63.881 63.100 -0.070 0.000 0.853 778 P CB -0.004 31.577 31.700 -0.199 0.000 0.788 779 W N 0.412 121.838 121.300 0.210 0.000 2.416 779 W HA 0.334 4.994 4.660 -0.000 0.000 0.318 779 W C -0.089 176.508 176.519 0.130 0.000 1.150 779 W CA -0.682 56.792 57.345 0.215 0.000 1.392 779 W CB -0.195 29.467 29.460 0.337 0.000 1.311 779 W HN -0.139 nan 8.180 nan 0.000 0.436 780 L N 6.451 127.789 121.223 0.191 0.000 2.261 780 L HA 0.509 4.849 4.340 -0.000 0.000 0.289 780 L C -0.536 176.335 176.870 0.001 0.000 1.059 780 L CA -0.714 54.158 54.840 0.054 0.000 0.816 780 L CB -0.238 41.782 42.059 -0.064 0.000 1.191 780 L HN 0.290 nan 8.230 nan 0.000 0.431 781 I N 5.284 125.842 120.570 -0.019 0.000 2.493 781 I HA 0.502 4.672 4.170 -0.000 0.000 0.298 781 I C -0.669 175.340 176.117 -0.179 0.000 0.998 781 I CA -0.948 60.267 61.300 -0.141 0.000 1.137 781 I CB 2.042 39.976 38.000 -0.110 0.000 1.310 781 I HN 0.198 nan 8.210 nan 0.000 0.445 782 V N 6.644 126.381 119.914 -0.295 0.000 2.680 782 V HA 0.512 4.632 4.120 -0.000 0.000 0.309 782 V C -0.327 175.667 176.094 -0.168 0.000 1.052 782 V CA -0.583 61.550 62.300 -0.278 0.000 0.908 782 V CB 2.322 33.812 31.823 -0.554 0.000 1.001 782 V HN 0.449 nan 8.190 nan 0.000 0.431 783 L N 5.558 126.732 121.223 -0.081 0.000 2.356 783 L HA 0.890 5.230 4.340 -0.000 0.000 0.277 783 L C -0.953 175.928 176.870 0.018 0.000 0.996 783 L CA -0.836 54.004 54.840 -0.001 0.000 0.822 783 L CB 1.924 43.992 42.059 0.016 0.000 1.256 783 L HN 0.520 nan 8.230 nan 0.000 0.413 784 V N -2.040 117.905 119.914 0.050 0.000 3.012 784 V HA 0.313 4.433 4.120 -0.000 0.000 0.307 784 V C 0.241 176.385 176.094 0.083 0.000 1.166 784 V CA -0.778 61.559 62.300 0.061 0.000 0.974 784 V CB 1.749 33.597 31.823 0.042 0.000 1.040 784 V HN 0.733 nan 8.190 nan 0.000 0.428 785 H N 2.988 122.053 119.070 -0.009 0.000 2.307 785 H HA 0.376 4.932 4.556 -0.000 0.000 0.303 785 H C 1.121 176.423 175.328 -0.043 0.000 1.073 785 H CA 1.973 58.022 56.048 0.001 0.000 1.338 785 H CB 0.168 29.959 29.762 0.049 0.000 1.389 785 H HN 1.061 nan 8.280 nan 0.000 0.503 786 A N 2.589 125.284 122.820 -0.208 0.000 2.302 786 A HA 0.316 4.636 4.320 -0.000 0.000 0.295 786 A C -2.297 175.207 177.584 -0.133 0.000 1.235 786 A CA -1.414 50.459 52.037 -0.274 0.000 0.876 786 A CB -0.049 18.740 19.000 -0.351 0.000 1.133 786 A HN 0.365 nan 8.150 nan 0.000 0.533 787 P HA 0.091 nan 4.420 nan 0.000 0.271 787 P C 0.562 177.806 177.300 -0.093 0.000 1.216 787 P CA -0.111 62.979 63.100 -0.017 0.000 0.771 787 P CB 0.865 32.581 31.700 0.027 0.000 0.864 788 L N 1.468 122.627 121.223 -0.108 0.000 2.313 788 L HA 0.034 4.374 4.340 -0.000 0.000 0.214 788 L C 0.403 176.898 176.870 -0.625 0.000 1.119 788 L CA 1.226 55.868 54.840 -0.329 0.000 0.809 788 L CB -0.491 41.413 42.059 -0.258 0.000 0.933 788 L HN 0.362 nan 8.230 nan 0.000 0.449 789 Y N 0.418 120.484 120.300 -0.390 0.000 2.338 789 Y HA 0.399 4.949 4.550 -0.000 0.000 0.333 789 Y C -0.124 175.727 175.900 -0.081 0.000 0.968 789 Y CA -0.830 57.046 58.100 -0.373 0.000 1.123 789 Y CB 1.495 39.624 38.460 -0.551 0.000 1.165 789 Y HN -0.036 nan 8.280 nan 0.000 0.452 790 N N 0.820 119.605 118.700 0.142 0.000 2.493 790 N HA 0.150 4.890 4.740 -0.000 0.000 0.279 790 N C -0.817 174.946 175.510 0.421 0.000 1.082 790 N CA -0.175 53.039 53.050 0.273 0.000 0.963 790 N CB 1.503 40.106 38.487 0.193 0.000 1.627 790 N HN 0.545 nan 8.380 nan 0.000 0.499 791 S N 1.911 117.846 115.700 0.392 0.000 2.602 791 S HA 0.227 4.697 4.470 -0.000 0.000 0.240 791 S C -0.364 174.256 174.600 0.034 0.000 0.992 791 S CA -0.417 57.936 58.200 0.254 0.000 0.971 791 S CB -0.382 62.834 63.200 0.026 0.000 0.855 791 S HN 0.471 nan 8.310 nan 0.000 0.481 792 Y N 1.654 122.005 120.300 0.085 0.000 2.316 792 Y HA 0.460 5.010 4.550 -0.000 0.000 0.324 792 Y C 1.776 177.669 175.900 -0.012 0.000 1.267 792 Y CA -0.631 57.470 58.100 0.002 0.000 1.311 792 Y CB 0.637 39.102 38.460 0.008 0.000 1.267 792 Y HN 0.097 nan 8.280 nan 0.000 0.516 793 E N 1.885 122.127 120.200 0.070 0.000 2.031 793 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 793 E C 0.360 176.985 176.600 0.043 0.000 0.994 793 E CA 1.025 57.414 56.400 -0.018 0.000 0.800 793 E CB -0.315 29.357 29.700 -0.047 0.000 0.752 793 E HN 0.670 nan 8.360 nan 0.000 0.447 794 A N 0.871 123.694 122.820 0.004 0.000 2.567 794 A HA -0.051 4.269 4.320 -0.000 0.000 0.240 794 A C -0.356 177.161 177.584 -0.111 0.000 1.053 794 A CA 0.630 52.550 52.037 -0.196 0.000 0.755 794 A CB -0.422 18.409 19.000 -0.283 0.000 0.978 794 A HN 0.575 nan 8.150 nan 0.000 0.507 795 H N -0.765 118.329 119.070 0.040 0.000 2.971 795 H HA -0.227 4.329 4.556 -0.000 0.000 0.281 795 H C -0.081 175.322 175.328 0.125 0.000 1.131 795 H CA 1.409 57.501 56.048 0.074 0.000 1.166 795 H CB -2.308 27.472 29.762 0.029 0.000 1.311 795 H HN 0.780 nan 8.280 nan 0.000 0.349 796 Y N 1.935 122.283 120.300 0.081 0.000 2.881 796 Y HA -0.099 4.451 4.550 -0.000 0.000 0.335 796 Y C 1.673 177.594 175.900 0.036 0.000 1.263 796 Y CA 1.471 59.605 58.100 0.057 0.000 1.572 796 Y CB 0.094 38.571 38.460 0.028 0.000 1.237 796 Y HN 0.367 nan 8.280 nan 0.000 0.568 797 M N 2.471 121.721 119.600 -0.582 0.000 2.875 797 M HA -0.418 4.062 4.480 -0.000 0.000 0.178 797 M C 1.123 177.286 176.300 -0.227 0.000 0.644 797 M CA 1.516 56.505 55.300 -0.517 0.000 0.665 797 M CB -1.104 31.137 32.600 -0.598 0.000 2.406 797 M HN 0.780 nan 8.290 nan 0.000 0.333 798 E N 0.006 120.157 120.200 -0.082 0.000 2.204 798 E HA -0.078 4.272 4.350 -0.000 0.000 0.195 798 E C 1.938 178.486 176.600 -0.086 0.000 0.990 798 E CA 1.181 57.575 56.400 -0.010 0.000 0.821 798 E CB -0.037 29.743 29.700 0.132 0.000 0.750 798 E HN 0.755 nan 8.360 nan 0.000 0.477 799 G N 0.299 109.008 108.800 -0.152 0.000 3.088 799 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.212 799 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.212 799 G C 1.068 175.808 174.900 -0.268 0.000 1.173 799 G CA -0.207 44.765 45.100 -0.215 0.000 0.779 799 G HN 0.036 nan 8.290 nan 0.000 0.540 800 E N 1.346 121.393 120.200 -0.255 0.000 2.077 800 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 800 E C 2.822 179.301 176.600 -0.203 0.000 0.989 800 E CA 1.068 57.307 56.400 -0.267 0.000 0.800 800 E CB -0.339 29.213 29.700 -0.246 0.000 0.746 800 E HN 0.371 nan 8.360 nan 0.000 0.452 801 A N 1.426 124.171 122.820 -0.123 0.000 1.865 801 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 801 A C 2.262 179.787 177.584 -0.099 0.000 1.191 801 A CA 2.009 54.033 52.037 -0.023 0.000 0.623 801 A CB -0.619 18.453 19.000 0.120 0.000 0.826 801 A HN 0.295 nan 8.150 nan 0.000 0.444 802 M N -1.090 118.296 119.600 -0.358 0.000 2.229 802 M HA -0.131 4.349 4.480 -0.000 0.000 0.264 802 M C 2.282 178.236 176.300 -0.577 0.000 1.063 802 M CA 1.855 56.605 55.300 -0.916 0.000 1.114 802 M CB -0.150 31.787 32.600 -1.105 0.000 1.387 802 M HN 0.485 nan 8.290 nan 0.000 0.420 803 R N 0.225 120.490 120.500 -0.393 0.000 2.081 803 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 803 R C 2.044 178.203 176.300 -0.235 0.000 1.131 803 R CA 1.647 57.552 56.100 -0.325 0.000 0.960 803 R CB -0.418 29.661 30.300 -0.369 0.000 0.856 803 R HN 0.510 nan 8.270 nan 0.000 0.436 804 A N 1.127 123.829 122.820 -0.197 0.000 1.908 804 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 804 A C 2.009 179.557 177.584 -0.060 0.000 1.181 804 A CA 1.480 53.456 52.037 -0.103 0.000 0.627 804 A CB -0.338 18.621 19.000 -0.069 0.000 0.818 804 A HN 0.306 nan 8.150 nan 0.000 0.445 805 I N -2.250 118.249 120.570 -0.118 0.000 2.494 805 I HA 0.005 4.175 4.170 -0.000 0.000 0.250 805 I C 2.003 178.223 176.117 0.171 0.000 1.112 805 I CA 0.980 62.273 61.300 -0.012 0.000 1.438 805 I CB -1.422 36.502 38.000 -0.128 0.000 1.111 805 I HN 0.228 nan 8.210 nan 0.000 0.431 806 F N 1.337 121.174 119.950 -0.188 0.000 2.387 806 F HA 0.064 4.591 4.527 -0.000 0.000 0.294 806 F C 2.526 178.017 175.800 -0.515 0.000 1.093 806 F CA 0.245 58.031 58.000 -0.356 0.000 1.420 806 F CB -0.956 37.565 39.000 -0.798 0.000 1.086 806 F HN 0.183 nan 8.300 nan 0.000 0.531 807 E N 0.979 121.015 120.200 -0.274 0.000 2.070 807 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 807 E C -0.705 175.935 176.600 0.067 0.000 1.004 807 E CA 1.729 58.038 56.400 -0.152 0.000 0.805 807 E CB -0.946 28.736 29.700 -0.030 0.000 0.744 807 E HN 0.151 nan 8.360 nan 0.000 0.451 808 P HA -0.178 nan 4.420 nan 0.000 0.216 808 P C 0.506 177.856 177.300 0.084 0.000 1.150 808 P CA 1.443 64.567 63.100 0.041 0.000 0.843 808 P CB -0.150 31.519 31.700 -0.051 0.000 0.787 809 Y N -2.722 117.706 120.300 0.214 0.000 2.220 809 Y HA -0.108 4.442 4.550 -0.000 0.000 0.291 809 Y C 2.252 178.444 175.900 0.486 0.000 1.129 809 Y CA 0.843 59.154 58.100 0.352 0.000 1.161 809 Y CB -0.988 37.655 38.460 0.305 0.000 0.997 809 Y HN -0.144 nan 8.280 nan 0.000 0.522 810 F N -0.593 119.578 119.950 0.368 0.000 2.120 810 F HA -0.245 4.282 4.527 -0.000 0.000 0.300 810 F C 2.296 178.192 175.800 0.160 0.000 1.095 810 F CA 0.927 59.061 58.000 0.222 0.000 1.249 810 F CB -1.370 37.739 39.000 0.182 0.000 0.995 810 F HN -0.126 nan 8.300 nan 0.000 0.480 811 V N -1.456 118.681 119.914 0.371 0.000 2.407 811 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 811 V C 2.066 178.253 176.094 0.155 0.000 1.041 811 V CA 1.403 63.830 62.300 0.212 0.000 1.040 811 V CB -1.031 30.896 31.823 0.173 0.000 0.671 811 V HN 0.273 nan 8.190 nan 0.000 0.455 812 Y N 0.063 120.393 120.300 0.050 0.000 2.224 812 Y HA -0.211 4.339 4.550 -0.000 0.000 0.289 812 Y C 2.073 177.864 175.900 -0.182 0.000 1.146 812 Y CA 1.509 59.549 58.100 -0.099 0.000 1.182 812 Y CB -0.229 38.118 38.460 -0.189 0.000 0.983 812 Y HN 0.329 nan 8.280 nan 0.000 0.524 813 Y N 0.488 120.766 120.300 -0.036 0.000 2.466 813 Y HA 0.168 4.718 4.550 -0.000 0.000 0.272 813 Y C 0.458 176.286 175.900 -0.120 0.000 1.169 813 Y CA -0.040 57.978 58.100 -0.137 0.000 1.285 813 Y CB -0.094 38.328 38.460 -0.064 0.000 1.078 813 Y HN -0.087 nan 8.280 nan 0.000 0.523 814 K N -0.085 120.330 120.400 0.024 0.000 3.244 814 K HA -0.162 4.158 4.320 -0.000 0.000 0.270 814 K C -0.486 176.096 176.600 -0.030 0.000 1.016 814 K CA 0.130 56.408 56.287 -0.015 0.000 0.754 814 K CB -2.023 30.439 32.500 -0.064 0.000 1.326 814 K HN 0.005 nan 8.250 nan 0.000 0.465 815 V N 1.579 121.468 119.914 -0.042 0.000 2.720 815 V HA -0.143 3.977 4.120 -0.000 0.000 0.307 815 V C 1.800 177.800 176.094 -0.157 0.000 1.071 815 V CA 0.621 62.827 62.300 -0.157 0.000 1.199 815 V CB 0.724 32.334 31.823 -0.355 0.000 0.900 815 V HN 0.388 nan 8.190 nan 0.000 0.494 816 D N 2.536 122.874 120.400 -0.104 0.000 2.123 816 D HA 0.133 4.773 4.640 -0.000 0.000 0.200 816 D C 0.437 176.642 176.300 -0.160 0.000 0.976 816 D CA 1.479 55.473 54.000 -0.010 0.000 0.831 816 D CB 0.696 41.662 40.800 0.277 0.000 0.974 816 D HN 0.499 nan 8.370 nan 0.000 0.469 817 I N -0.067 120.288 120.570 -0.359 0.000 2.842 817 I HA 0.175 4.345 4.170 -0.000 0.000 0.297 817 I C -1.944 173.650 176.117 -0.871 0.000 1.380 817 I CA -0.631 60.266 61.300 -0.672 0.000 1.018 817 I CB 2.559 40.067 38.000 -0.820 0.000 1.311 817 I HN -0.400 nan 8.210 nan 0.000 0.439 818 V N 6.581 125.919 119.914 -0.960 0.000 2.444 818 V HA 0.491 4.611 4.120 -0.000 0.000 0.294 818 V C -0.981 174.705 176.094 -0.680 0.000 1.022 818 V CA -0.390 61.464 62.300 -0.743 0.000 0.850 818 V CB 1.536 33.024 31.823 -0.557 0.000 0.992 818 V HN 0.416 nan 8.190 nan 0.000 0.426 819 F N 2.277 122.093 119.950 -0.224 0.000 2.436 819 F HA 0.764 5.291 4.527 -0.000 0.000 0.340 819 F C 0.706 176.459 175.800 -0.080 0.000 1.113 819 F CA -0.107 57.798 58.000 -0.158 0.000 1.022 819 F CB 2.081 40.969 39.000 -0.185 0.000 1.128 819 F HN 0.429 nan 8.300 nan 0.000 0.466 820 S N 0.319 116.101 115.700 0.137 0.000 2.697 820 S HA 0.869 5.339 4.470 -0.000 0.000 0.289 820 S C 0.118 174.735 174.600 0.029 0.000 1.149 820 S CA -0.413 57.822 58.200 0.059 0.000 0.850 820 S CB 1.994 65.212 63.200 0.030 0.000 1.151 820 S HN 0.829 nan 8.310 nan 0.000 0.491 821 G N -0.658 108.098 108.800 -0.073 0.000 3.359 821 G HA2 0.456 4.416 3.960 -0.000 0.000 0.187 821 G HA3 0.456 4.416 3.960 -0.000 0.000 0.187 821 G C 0.183 174.985 174.900 -0.163 0.000 1.294 821 G CA 0.861 45.922 45.100 -0.064 0.000 0.769 821 G HN 0.839 nan 8.290 nan 0.000 0.733 822 H N -1.884 116.915 119.070 -0.452 0.000 5.017 822 H HA -0.222 4.334 4.556 -0.000 0.000 0.071 822 H C 0.553 175.774 175.328 -0.179 0.000 0.562 822 H CA 1.684 57.487 56.048 -0.408 0.000 1.051 822 H CB -1.236 28.140 29.762 -0.643 0.000 0.480 822 H HN 0.366 nan 8.280 nan 0.000 0.749 823 V N 2.499 122.344 119.914 -0.116 0.000 2.408 823 V HA 0.146 4.266 4.120 -0.000 0.000 0.267 823 V C 0.505 176.516 176.094 -0.138 0.000 1.047 823 V CA 0.298 62.483 62.300 -0.191 0.000 0.937 823 V CB 0.816 32.515 31.823 -0.206 0.000 0.999 823 V HN 0.475 nan 8.190 nan 0.000 0.472 824 H N 3.820 122.857 119.070 -0.055 0.000 3.563 824 H HA 0.381 4.937 4.556 -0.000 0.000 0.219 824 H C 0.624 175.891 175.328 -0.103 0.000 1.771 824 H CA 0.068 56.109 56.048 -0.011 0.000 1.458 824 H CB 0.004 29.798 29.762 0.052 0.000 1.796 824 H HN 0.839 nan 8.280 nan 0.000 0.652 825 S N 0.045 115.716 115.700 -0.049 0.000 2.654 825 S HA 0.146 4.616 4.470 -0.000 0.000 0.267 825 S C -1.725 172.847 174.600 -0.047 0.000 1.151 825 S CA -1.172 56.970 58.200 -0.097 0.000 0.873 825 S CB 1.202 64.180 63.200 -0.369 0.000 1.181 825 S HN 0.281 nan 8.310 nan 0.000 0.489 826 Y N 1.360 121.562 120.300 -0.163 0.000 2.468 826 Y HA 0.812 5.362 4.550 -0.000 0.000 0.342 826 Y C -0.462 175.401 175.900 -0.062 0.000 1.021 826 Y CA -0.431 57.504 58.100 -0.275 0.000 1.079 826 Y CB 1.742 39.625 38.460 -0.961 0.000 1.226 826 Y HN 1.097 nan 8.280 nan 0.000 0.460 827 E N 4.682 124.296 120.200 -0.977 0.000 2.378 827 E HA 0.374 4.724 4.350 -0.000 0.000 0.283 827 E C -2.034 174.161 176.600 -0.674 0.000 0.979 827 E CA -0.926 55.090 56.400 -0.641 0.000 0.795 827 E CB 1.519 31.219 29.700 -0.000 0.000 1.221 827 E HN 0.784 nan 8.360 nan 0.000 0.428 828 R N 2.564 122.827 120.500 -0.394 0.000 2.538 828 R HA 0.469 4.809 4.340 -0.000 0.000 0.292 828 R C -1.077 175.213 176.300 -0.017 0.000 1.008 828 R CA -0.333 55.661 56.100 -0.176 0.000 0.896 828 R CB 1.614 31.873 30.300 -0.069 0.000 1.187 828 R HN 0.641 nan 8.270 nan 0.000 0.440 829 S N 2.379 118.090 115.700 0.018 0.000 2.730 829 S HA 0.446 4.916 4.470 -0.000 0.000 0.284 829 S C -0.216 174.409 174.600 0.041 0.000 1.153 829 S CA -0.868 57.373 58.200 0.067 0.000 0.995 829 S CB 1.563 64.805 63.200 0.070 0.000 1.058 829 S HN 0.619 nan 8.310 nan 0.000 0.552 830 E N 0.348 120.575 120.200 0.045 0.000 2.280 830 E HA 0.288 4.638 4.350 -0.000 0.000 0.264 830 E C -0.430 176.172 176.600 0.002 0.000 1.064 830 E CA -0.566 55.855 56.400 0.034 0.000 0.900 830 E CB 0.641 30.369 29.700 0.046 0.000 1.123 830 E HN 0.544 nan 8.360 nan 0.000 0.418 831 R N 0.784 121.286 120.500 0.004 0.000 2.357 831 R HA 0.205 4.545 4.340 -0.000 0.000 0.330 831 R C -0.081 176.214 176.300 -0.009 0.000 1.102 831 R CA -0.028 56.065 56.100 -0.011 0.000 0.974 831 R CB 0.179 30.477 30.300 -0.004 0.000 1.002 831 R HN 0.120 nan 8.270 nan 0.000 0.463 832 V N 1.764 121.653 119.914 -0.042 0.000 3.141 832 V HA 0.718 4.838 4.120 -0.000 0.000 0.312 832 V C -1.040 175.040 176.094 -0.024 0.000 1.157 832 V CA -0.438 61.829 62.300 -0.056 0.000 1.041 832 V CB 2.644 34.398 31.823 -0.115 0.000 1.071 832 V HN 0.862 nan 8.190 nan 0.000 0.441 833 S N 2.205 117.928 115.700 0.038 0.000 2.570 833 S HA 0.582 5.052 4.470 -0.000 0.000 0.270 833 S C -1.146 173.521 174.600 0.111 0.000 1.149 833 S CA -0.645 57.624 58.200 0.114 0.000 0.837 833 S CB 1.898 65.161 63.200 0.106 0.000 1.124 833 S HN 0.835 nan 8.310 nan 0.000 0.465 834 N N 1.091 119.858 118.700 0.112 0.000 2.664 834 N HA 0.229 4.969 4.740 -0.000 0.000 0.287 834 N C -0.102 175.430 175.510 0.037 0.000 1.869 834 N CA -0.064 53.017 53.050 0.051 0.000 0.832 834 N CB 0.953 39.437 38.487 -0.005 0.000 1.293 834 N HN 0.870 nan 8.380 nan 0.000 0.498 835 V N -1.723 118.224 119.914 0.055 0.000 3.214 835 V HA 0.589 4.709 4.120 -0.000 0.000 0.330 835 V C 1.224 177.350 176.094 0.052 0.000 1.403 835 V CA 0.454 62.784 62.300 0.050 0.000 1.143 835 V CB 0.215 32.064 31.823 0.044 0.000 1.098 835 V HN 0.218 nan 8.190 nan 0.000 0.463 836 A N -0.765 122.097 122.820 0.069 0.000 2.195 836 A HA 0.290 4.610 4.320 -0.000 0.000 0.210 836 A C 0.851 178.495 177.584 0.100 0.000 1.165 836 A CA -0.076 52.000 52.037 0.064 0.000 0.806 836 A CB -0.325 18.709 19.000 0.056 0.000 0.847 836 A HN 0.619 nan 8.150 nan 0.000 0.482 837 Y N 2.558 122.844 120.300 -0.023 0.000 2.610 837 Y HA 0.184 4.734 4.550 -0.000 0.000 0.332 837 Y C 0.686 176.569 175.900 -0.028 0.000 1.201 837 Y CA 0.342 58.427 58.100 -0.026 0.000 1.465 837 Y CB 0.538 38.978 38.460 -0.033 0.000 1.283 837 Y HN 0.481 nan 8.280 nan 0.000 0.563 838 N N 5.277 123.638 118.700 -0.564 0.000 2.286 838 N HA 0.077 4.817 4.740 -0.000 0.000 0.245 838 N C 0.223 175.324 175.510 -0.682 0.000 1.363 838 N CA 0.440 53.194 53.050 -0.492 0.000 0.822 838 N CB -0.064 38.285 38.487 -0.228 0.000 1.345 838 N HN 0.679 nan 8.380 nan 0.000 0.494 839 I N -1.621 118.090 120.570 -1.432 0.000 4.724 839 I HA -0.415 3.755 4.170 -0.000 0.000 0.043 839 I C 1.561 177.487 176.117 -0.319 0.000 0.628 839 I CA 1.571 62.367 61.300 -0.840 0.000 0.705 839 I CB -1.874 35.909 38.000 -0.361 0.000 0.661 839 I HN 0.108 nan 8.210 nan 0.000 0.155 840 V N 2.741 122.521 119.914 -0.224 0.000 2.392 840 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 840 V C 2.136 178.195 176.094 -0.058 0.000 1.059 840 V CA 2.827 65.065 62.300 -0.103 0.000 1.051 840 V CB -1.145 30.625 31.823 -0.090 0.000 0.658 840 V HN 0.765 nan 8.190 nan 0.000 0.455 841 N N 1.170 119.827 118.700 -0.072 0.000 2.494 841 N HA 0.051 4.791 4.740 -0.000 0.000 0.182 841 N C 1.169 176.714 175.510 0.057 0.000 1.076 841 N CA 0.725 53.770 53.050 -0.009 0.000 0.908 841 N CB -0.113 38.367 38.487 -0.012 0.000 0.967 841 N HN 0.436 nan 8.380 nan 0.000 0.449 842 A N 0.390 123.283 122.820 0.122 0.000 2.829 842 A HA -0.256 4.064 4.320 -0.000 0.000 0.267 842 A C -0.088 177.620 177.584 0.207 0.000 1.370 842 A CA 1.029 53.200 52.037 0.224 0.000 0.900 842 A CB -2.197 16.871 19.000 0.113 0.000 1.044 842 A HN 0.553 nan 8.150 nan 0.000 0.691 843 K N 0.287 120.830 120.400 0.238 0.000 2.171 843 K HA 0.333 4.653 4.320 -0.000 0.000 0.274 843 K C 0.630 177.319 176.600 0.148 0.000 1.110 843 K CA 0.364 56.743 56.287 0.154 0.000 0.952 843 K CB -0.209 32.359 32.500 0.113 0.000 1.309 843 K HN 0.876 nan 8.250 nan 0.000 0.414 844 C N -0.219 119.089 119.300 0.014 0.000 2.859 844 C HA 0.261 4.721 4.460 -0.000 0.000 0.256 844 C C 0.154 175.095 174.990 -0.082 0.000 1.660 844 C CA -0.845 58.090 59.018 -0.137 0.000 1.755 844 C CB -0.911 26.609 27.740 -0.367 0.000 3.127 844 C HN 0.378 nan 8.230 nan 0.000 0.494 845 T N 4.591 119.137 114.554 -0.014 0.000 2.779 845 T HA 0.519 4.869 4.350 -0.000 0.000 0.280 845 T C -2.608 172.116 174.700 0.041 0.000 0.987 845 T CA -0.488 61.622 62.100 0.017 0.000 0.966 845 T CB 1.641 70.529 68.868 0.032 0.000 0.933 845 T HN 0.284 nan 8.240 nan 0.000 0.442 846 P HA 0.252 nan 4.420 nan 0.000 0.267 846 P C -0.900 176.455 177.300 0.091 0.000 1.205 846 P CA -0.182 62.975 63.100 0.095 0.000 0.765 846 P CB 0.672 32.461 31.700 0.148 0.000 0.828 847 V N 2.214 122.168 119.914 0.067 0.000 2.823 847 V HA 0.250 4.370 4.120 -0.000 0.000 0.312 847 V C 0.691 176.811 176.094 0.043 0.000 1.072 847 V CA -0.852 61.481 62.300 0.054 0.000 0.937 847 V CB 1.907 33.756 31.823 0.043 0.000 1.013 847 V HN 0.667 nan 8.190 nan 0.000 0.430 848 S N 2.525 118.248 115.700 0.039 0.000 2.593 848 S HA 0.027 4.497 4.470 -0.000 0.000 0.300 848 S C -0.434 174.181 174.600 0.025 0.000 1.267 848 S CA 0.415 58.633 58.200 0.030 0.000 1.065 848 S CB -0.237 62.980 63.200 0.029 0.000 0.807 848 S HN 0.862 nan 8.310 nan 0.000 0.499 849 D N 2.926 123.339 120.400 0.021 0.000 2.470 849 D HA 0.184 4.824 4.640 -0.000 0.000 0.233 849 D C 0.282 176.589 176.300 0.012 0.000 1.372 849 D CA -0.432 53.580 54.000 0.019 0.000 0.994 849 D CB 1.098 41.917 40.800 0.032 0.000 1.377 849 D HN 0.542 nan 8.370 nan 0.000 0.586 850 E N 1.093 121.296 120.200 0.004 0.000 2.515 850 E HA -0.073 4.277 4.350 -0.000 0.000 0.201 850 E C 1.109 177.700 176.600 -0.015 0.000 1.071 850 E CA 0.302 56.700 56.400 -0.003 0.000 0.880 850 E CB 0.285 29.981 29.700 -0.007 0.000 0.828 850 E HN 0.277 nan 8.360 nan 0.000 0.540 851 S N -0.490 115.202 115.700 -0.012 0.000 2.556 851 S HA 0.265 4.735 4.470 -0.000 0.000 0.216 851 S C 0.583 175.183 174.600 -0.000 0.000 0.970 851 S CA 0.048 58.235 58.200 -0.022 0.000 0.912 851 S CB 0.201 63.386 63.200 -0.025 0.000 0.790 851 S HN 0.220 nan 8.310 nan 0.000 0.504 852 A N 2.776 125.603 122.820 0.012 0.000 2.295 852 A HA 0.766 5.086 4.320 -0.000 0.000 0.318 852 A C -2.526 175.025 177.584 -0.055 0.000 1.134 852 A CA -1.840 50.212 52.037 0.026 0.000 0.827 852 A CB 0.580 19.624 19.000 0.074 0.000 1.136 852 A HN 0.360 nan 8.150 nan 0.000 0.493 853 P HA 0.317 nan 4.420 nan 0.000 0.277 853 P C -0.612 176.445 177.300 -0.405 0.000 1.271 853 P CA -0.293 62.611 63.100 -0.328 0.000 0.795 853 P CB 0.798 32.185 31.700 -0.522 0.000 1.101 854 V N 1.096 120.770 119.914 -0.400 0.000 2.509 854 V HA 0.164 4.284 4.120 -0.000 0.000 0.284 854 V C -0.302 175.489 176.094 -0.506 0.000 1.047 854 V CA -0.168 61.943 62.300 -0.315 0.000 0.952 854 V CB -0.086 31.603 31.823 -0.223 0.000 0.988 854 V HN 0.350 nan 8.190 nan 0.000 0.469 855 Y N 4.956 125.112 120.300 -0.240 0.000 2.328 855 Y HA 0.541 5.091 4.550 -0.000 0.000 0.337 855 Y C 0.186 175.955 175.900 -0.219 0.000 1.008 855 Y CA -0.753 57.220 58.100 -0.212 0.000 1.129 855 Y CB 1.147 39.553 38.460 -0.091 0.000 1.185 855 Y HN 0.318 nan 8.280 nan 0.000 0.476 856 I N 3.130 123.616 120.570 -0.141 0.000 2.404 856 I HA 0.303 4.473 4.170 -0.000 0.000 0.293 856 I C -0.173 175.969 176.117 0.041 0.000 0.992 856 I CA -0.715 60.524 61.300 -0.101 0.000 1.149 856 I CB 1.761 39.672 38.000 -0.148 0.000 1.315 856 I HN 0.530 nan 8.210 nan 0.000 0.446 857 T N 7.434 122.002 114.554 0.024 0.000 2.809 857 T HA 0.589 4.939 4.350 -0.000 0.000 0.296 857 T C 0.464 175.250 174.700 0.143 0.000 1.015 857 T CA -0.196 61.933 62.100 0.049 0.000 0.954 857 T CB 0.558 69.417 68.868 -0.014 0.000 0.950 857 T HN 0.470 nan 8.240 nan 0.000 0.450 858 I N 0.313 120.996 120.570 0.188 0.000 2.944 858 I HA 0.435 4.605 4.170 -0.000 0.000 0.334 858 I C 1.144 177.374 176.117 0.188 0.000 1.420 858 I CA -0.933 60.523 61.300 0.261 0.000 0.856 858 I CB 0.506 38.682 38.000 0.294 0.000 2.091 858 I HN 0.642 nan 8.210 nan 0.000 0.571 859 G N 1.613 110.509 108.800 0.159 0.000 3.562 859 G HA2 0.069 4.029 3.960 -0.000 0.000 0.279 859 G HA3 0.069 4.029 3.960 -0.000 0.000 0.279 859 G C 0.285 175.356 174.900 0.284 0.000 1.314 859 G CA -0.120 45.102 45.100 0.203 0.000 1.189 859 G HN 0.627 nan 8.290 nan 0.000 0.562 860 D N -0.486 120.089 120.400 0.293 0.000 2.738 860 D HA 0.099 4.739 4.640 -0.000 0.000 0.246 860 D C 1.586 178.143 176.300 0.428 0.000 1.270 860 D CA -0.263 53.958 54.000 0.369 0.000 0.833 860 D CB 0.217 41.245 40.800 0.381 0.000 1.040 860 D HN 0.115 nan 8.370 nan 0.000 0.487 861 G N 0.440 109.429 108.800 0.314 0.000 2.498 861 G HA2 0.126 4.086 3.960 -0.000 0.000 0.219 861 G HA3 0.126 4.086 3.960 -0.000 0.000 0.219 861 G C 1.275 176.267 174.900 0.152 0.000 1.119 861 G CA 0.360 45.627 45.100 0.279 0.000 0.766 861 G HN 0.782 nan 8.290 nan 0.000 0.552 862 G N -0.358 108.488 108.800 0.078 0.000 2.148 862 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.157 862 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.157 862 G C 0.149 174.831 174.900 -0.363 0.000 1.012 862 G CA 0.120 44.988 45.100 -0.387 0.000 0.677 862 G HN 1.004 nan 8.290 nan 0.000 0.506 863 N N 0.289 118.760 118.700 -0.382 0.000 2.307 863 N HA 0.325 5.065 4.740 -0.000 0.000 0.230 863 N C 1.728 176.938 175.510 -0.499 0.000 1.297 863 N CA 0.812 53.469 53.050 -0.656 0.000 0.884 863 N CB 0.509 38.025 38.487 -1.619 0.000 1.115 863 N HN 0.561 nan 8.380 nan 0.000 0.436 864 S N -0.394 115.050 115.700 -0.427 0.000 2.420 864 S HA -0.276 4.194 4.470 -0.000 0.000 0.237 864 S C 1.156 175.660 174.600 -0.161 0.000 1.023 864 S CA 1.353 59.413 58.200 -0.233 0.000 0.991 864 S CB -0.733 62.368 63.200 -0.166 0.000 0.792 864 S HN 0.731 nan 8.310 nan 0.000 0.488 865 E N 1.520 121.601 120.200 -0.200 0.000 2.265 865 E HA 0.242 4.592 4.350 -0.000 0.000 0.196 865 E C 1.327 177.944 176.600 0.028 0.000 0.996 865 E CA 0.242 56.624 56.400 -0.030 0.000 0.832 865 E CB -0.517 29.251 29.700 0.113 0.000 0.756 865 E HN 0.741 nan 8.360 nan 0.000 0.491 866 G N 0.674 109.470 108.800 -0.007 0.000 2.660 866 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.215 866 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.215 866 G C -0.551 174.462 174.900 0.188 0.000 1.345 866 G CA -0.720 44.474 45.100 0.156 0.000 0.877 866 G HN 0.096 nan 8.290 nan 0.000 0.549 867 L N 0.563 121.855 121.223 0.115 0.000 2.371 867 L HA 0.566 4.906 4.340 -0.000 0.000 0.272 867 L C 1.215 178.127 176.870 0.070 0.000 1.124 867 L CA -0.122 54.722 54.840 0.006 0.000 0.816 867 L CB 1.438 43.385 42.059 -0.186 0.000 1.129 867 L HN 1.112 nan 8.230 nan 0.000 0.448 868 A N 2.274 125.130 122.820 0.060 0.000 2.774 868 A HA 0.363 4.683 4.320 -0.000 0.000 0.326 868 A C 0.870 178.523 177.584 0.115 0.000 1.478 868 A CA -0.378 51.682 52.037 0.038 0.000 1.099 868 A CB 0.338 19.288 19.000 -0.083 0.000 1.148 868 A HN 0.826 nan 8.150 nan 0.000 0.519 869 S N 0.920 116.680 115.700 0.100 0.000 2.362 869 S HA -0.056 4.414 4.470 -0.000 0.000 0.221 869 S C 1.032 175.691 174.600 0.097 0.000 1.032 869 S CA 0.606 58.870 58.200 0.107 0.000 0.973 869 S CB -0.147 63.080 63.200 0.045 0.000 0.849 869 S HN 0.877 nan 8.310 nan 0.000 0.465 870 E N 1.530 121.764 120.200 0.058 0.000 2.366 870 E HA 0.143 4.493 4.350 -0.000 0.000 0.266 870 E C -0.649 175.935 176.600 -0.027 0.000 1.015 870 E CA 0.142 56.541 56.400 -0.002 0.000 0.906 870 E CB 0.282 29.970 29.700 -0.021 0.000 0.979 870 E HN 0.276 nan 8.360 nan 0.000 0.443 871 M N 2.615 122.127 119.600 -0.147 0.000 2.664 871 M HA 0.306 4.786 4.480 -0.000 0.000 0.314 871 M C 0.167 176.317 176.300 -0.249 0.000 1.200 871 M CA -1.126 53.999 55.300 -0.291 0.000 0.916 871 M CB 1.799 34.114 32.600 -0.476 0.000 1.717 871 M HN 0.478 nan 8.290 nan 0.000 0.470 872 T N -0.597 113.783 114.554 -0.290 0.000 2.856 872 T HA 0.386 4.736 4.350 -0.000 0.000 0.306 872 T C -0.386 174.171 174.700 -0.238 0.000 1.062 872 T CA -0.386 61.537 62.100 -0.295 0.000 1.083 872 T CB 1.026 69.658 68.868 -0.394 0.000 0.984 872 T HN 0.650 nan 8.240 nan 0.000 0.542 873 Q N 1.074 120.757 119.800 -0.196 0.000 2.359 873 Q HA 0.604 4.944 4.340 -0.000 0.000 0.274 873 Q C -2.249 173.672 176.000 -0.132 0.000 1.074 873 Q CA -1.483 54.224 55.803 -0.160 0.000 0.810 873 Q CB 1.708 30.366 28.738 -0.133 0.000 1.342 873 Q HN 0.793 nan 8.270 nan 0.000 0.427 874 P HA 0.193 nan 4.420 nan 0.000 0.302 874 P C -1.056 176.143 177.300 -0.168 0.000 1.307 874 P CA -0.717 62.304 63.100 -0.131 0.000 0.754 874 P CB 0.565 32.203 31.700 -0.103 0.000 1.298 875 Q N 1.169 120.861 119.800 -0.180 0.000 2.255 875 Q HA 0.114 4.454 4.340 -0.000 0.000 0.280 875 Q C -1.743 174.106 176.000 -0.251 0.000 1.068 875 Q CA -1.367 54.299 55.803 -0.228 0.000 0.911 875 Q CB 0.066 28.676 28.738 -0.214 0.000 1.157 875 Q HN 0.215 nan 8.270 nan 0.000 0.380 876 P HA -0.058 nan 4.420 nan 0.000 0.269 876 P C 0.177 177.226 177.300 -0.418 0.000 1.209 876 P CA 0.104 62.936 63.100 -0.446 0.000 0.776 876 P CB 1.120 32.332 31.700 -0.814 0.000 0.876 877 S N 2.050 117.616 115.700 -0.224 0.000 2.440 877 S HA -0.245 4.225 4.470 -0.000 0.000 0.238 877 S C 1.779 176.339 174.600 -0.066 0.000 1.010 877 S CA 1.118 59.252 58.200 -0.109 0.000 0.972 877 S CB -1.496 61.690 63.200 -0.024 0.000 0.774 877 S HN 0.623 nan 8.310 nan 0.000 0.501 878 Y N 1.732 122.035 120.300 0.006 0.000 2.571 878 Y HA 0.441 4.991 4.550 -0.000 0.000 0.294 878 Y C 0.987 176.872 175.900 -0.025 0.000 1.141 878 Y CA -0.215 57.875 58.100 -0.016 0.000 1.308 878 Y CB -0.894 37.569 38.460 0.004 0.000 1.002 878 Y HN 0.267 nan 8.280 nan 0.000 0.551 879 S N 0.366 115.958 115.700 -0.180 0.000 2.457 879 S HA 0.673 5.143 4.470 -0.000 0.000 0.289 879 S C 0.903 175.475 174.600 -0.046 0.000 1.163 879 S CA -0.144 58.008 58.200 -0.080 0.000 1.078 879 S CB 1.136 64.198 63.200 -0.230 0.000 0.987 879 S HN 0.547 nan 8.310 nan 0.000 0.482 880 A N 4.538 127.376 122.820 0.031 0.000 1.997 880 A HA 0.471 4.791 4.320 -0.000 0.000 0.212 880 A C 0.126 177.805 177.584 0.158 0.000 1.178 880 A CA 0.207 52.294 52.037 0.083 0.000 0.698 880 A CB 0.059 19.130 19.000 0.119 0.000 0.842 880 A HN 0.814 nan 8.150 nan 0.000 0.458 881 F N -0.198 119.720 119.950 -0.055 0.000 2.622 881 F HA 0.565 5.092 4.527 -0.000 0.000 0.318 881 F C -1.432 174.267 175.800 -0.168 0.000 1.135 881 F CA -0.967 57.005 58.000 -0.047 0.000 1.015 881 F CB 1.368 40.406 39.000 0.065 0.000 1.275 881 F HN 0.172 nan 8.300 nan 0.000 0.457 882 R N 3.831 124.122 120.500 -0.348 0.000 2.510 882 R HA 0.638 4.978 4.340 -0.000 0.000 0.287 882 R C -1.784 174.400 176.300 -0.194 0.000 1.084 882 R CA -0.951 55.034 56.100 -0.192 0.000 0.934 882 R CB 2.182 32.316 30.300 -0.276 0.000 1.201 882 R HN 0.637 nan 8.270 nan 0.000 0.431 883 E N 2.314 122.564 120.200 0.083 0.000 2.321 883 E HA 0.553 4.903 4.350 -0.000 0.000 0.278 883 E C -1.384 175.388 176.600 0.287 0.000 0.902 883 E CA -1.050 55.455 56.400 0.176 0.000 0.758 883 E CB 2.174 32.093 29.700 0.364 0.000 1.213 883 E HN 0.772 nan 8.360 nan 0.000 0.426 884 A N 2.910 125.885 122.820 0.259 0.000 2.650 884 A HA 0.567 4.887 4.320 -0.000 0.000 0.320 884 A C -0.818 176.844 177.584 0.131 0.000 1.466 884 A CA -0.143 52.007 52.037 0.188 0.000 1.099 884 A CB 0.230 19.320 19.000 0.151 0.000 1.136 884 A HN 0.340 nan 8.150 nan 0.000 0.532 885 S N 0.719 116.552 115.700 0.221 0.000 2.533 885 S HA 0.598 5.068 4.470 -0.000 0.000 0.271 885 S C -0.772 173.950 174.600 0.203 0.000 1.143 885 S CA -0.559 57.732 58.200 0.152 0.000 0.891 885 S CB 0.587 64.004 63.200 0.361 0.000 1.105 885 S HN 0.445 nan 8.310 nan 0.000 0.468 886 F N 1.858 121.941 119.950 0.222 0.000 2.496 886 F HA 0.640 5.167 4.527 -0.000 0.000 0.344 886 F C 1.438 177.323 175.800 0.141 0.000 1.155 886 F CA 0.735 58.840 58.000 0.175 0.000 1.302 886 F CB 0.473 39.521 39.000 0.079 0.000 1.159 886 F HN 0.818 nan 8.300 nan 0.000 0.595 887 G N 0.429 109.460 108.800 0.385 0.000 2.317 887 G HA2 0.461 4.421 3.960 -0.000 0.000 0.293 887 G HA3 0.461 4.421 3.960 -0.000 0.000 0.293 887 G C -2.103 172.970 174.900 0.289 0.000 1.287 887 G CA -0.733 44.482 45.100 0.192 0.000 0.850 887 G HN 1.011 nan 8.290 nan 0.000 0.515 888 H N -2.122 117.019 119.070 0.119 0.000 2.949 888 H HA 0.865 5.421 4.556 -0.000 0.000 0.356 888 H C 0.066 175.449 175.328 0.092 0.000 1.212 888 H CA -0.528 55.579 56.048 0.099 0.000 1.136 888 H CB 1.689 31.463 29.762 0.019 0.000 1.869 888 H HN 1.228 nan 8.280 nan 0.000 0.556 889 G N 0.172 109.029 108.800 0.095 0.000 2.630 889 G HA2 0.596 4.556 3.960 -0.000 0.000 0.296 889 G HA3 0.596 4.556 3.960 -0.000 0.000 0.296 889 G C -1.490 173.410 174.900 0.000 0.000 1.285 889 G CA -0.934 44.166 45.100 -0.001 0.000 0.958 889 G HN 0.537 nan 8.290 nan 0.000 0.479 890 I N 0.272 120.769 120.570 -0.121 0.000 2.582 890 I HA 0.400 4.570 4.170 -0.000 0.000 0.292 890 I C -1.610 174.577 176.117 0.117 0.000 1.066 890 I CA -0.718 60.574 61.300 -0.013 0.000 1.053 890 I CB 2.024 39.970 38.000 -0.090 0.000 1.241 890 I HN 0.405 nan 8.210 nan 0.000 0.421 891 F N 5.478 125.468 119.950 0.068 0.000 2.430 891 F HA 0.379 4.906 4.527 -0.000 0.000 0.362 891 F C -0.161 175.689 175.800 0.084 0.000 1.103 891 F CA -0.843 57.249 58.000 0.153 0.000 1.045 891 F CB 0.651 39.800 39.000 0.247 0.000 1.276 891 F HN 0.319 nan 8.300 nan 0.000 0.444 892 D N 7.238 127.441 120.400 -0.329 0.000 2.443 892 D HA 0.251 4.891 4.640 -0.000 0.000 0.221 892 D C -0.095 175.931 176.300 -0.457 0.000 1.097 892 D CA -0.116 53.704 54.000 -0.299 0.000 0.865 892 D CB 0.522 41.210 40.800 -0.186 0.000 1.034 892 D HN 0.453 nan 8.370 nan 0.000 0.511 893 I N 4.516 124.839 120.570 -0.411 0.000 2.396 893 I HA 0.045 4.215 4.170 -0.000 0.000 0.289 893 I C 1.598 177.657 176.117 -0.096 0.000 1.056 893 I CA -0.350 60.701 61.300 -0.414 0.000 1.365 893 I CB 1.085 38.888 38.000 -0.328 0.000 1.407 893 I HN 0.101 nan 8.210 nan 0.000 0.509 894 K N 4.718 125.137 120.400 0.031 0.000 2.214 894 K HA 0.154 4.474 4.320 -0.000 0.000 0.201 894 K C 0.116 176.822 176.600 0.175 0.000 1.049 894 K CA 0.756 57.123 56.287 0.133 0.000 0.978 894 K CB -0.039 32.598 32.500 0.228 0.000 0.842 894 K HN 0.785 nan 8.250 nan 0.000 0.474 895 N N -1.280 117.599 118.700 0.297 0.000 3.378 895 N HA 0.041 4.781 4.740 -0.000 0.000 0.294 895 N C 0.279 176.084 175.510 0.491 0.000 1.544 895 N CA -0.721 52.508 53.050 0.299 0.000 0.872 895 N CB 0.410 39.007 38.487 0.184 0.000 1.670 895 N HN -0.134 nan 8.380 nan 0.000 0.551 896 R N -1.410 119.236 120.500 0.245 0.000 2.249 896 R HA -0.074 4.266 4.340 -0.000 0.000 0.230 896 R C 0.555 176.943 176.300 0.145 0.000 1.121 896 R CA 2.099 58.247 56.100 0.080 0.000 0.997 896 R CB -0.674 29.415 30.300 -0.352 0.000 0.867 896 R HN 0.768 nan 8.270 nan 0.000 0.465 897 T N -3.573 111.198 114.554 0.361 0.000 2.978 897 T HA 0.138 4.488 4.350 -0.000 0.000 0.248 897 T C -0.072 174.958 174.700 0.550 0.000 1.018 897 T CA -0.345 61.985 62.100 0.383 0.000 1.026 897 T CB 0.069 69.158 68.868 0.369 0.000 1.032 897 T HN 0.274 nan 8.240 nan 0.000 0.485 898 H N 0.966 120.400 119.070 0.605 0.000 2.524 898 H HA 0.850 5.406 4.556 -0.000 0.000 0.353 898 H C -0.585 175.002 175.328 0.432 0.000 1.136 898 H CA -0.223 56.181 56.048 0.594 0.000 1.193 898 H CB 1.922 31.942 29.762 0.429 0.000 1.558 898 H HN 0.511 nan 8.280 nan 0.000 0.515 899 A N 2.216 125.199 122.820 0.271 0.000 2.517 899 A HA 0.352 4.672 4.320 -0.000 0.000 0.297 899 A C -1.692 175.706 177.584 -0.311 0.000 1.050 899 A CA -0.577 51.184 52.037 -0.461 0.000 0.694 899 A CB 1.208 19.256 19.000 -1.588 0.000 1.277 899 A HN 0.852 nan 8.150 nan 0.000 0.400 900 H N 2.443 121.075 119.070 -0.729 0.000 2.511 900 H HA 0.562 5.118 4.556 -0.000 0.000 0.328 900 H C -1.700 173.375 175.328 -0.423 0.000 1.044 900 H CA -0.390 55.104 56.048 -0.922 0.000 1.212 900 H CB 0.915 29.710 29.762 -1.612 0.000 1.428 900 H HN 0.625 nan 8.280 nan 0.000 0.483 901 F N 4.297 123.905 119.950 -0.569 0.000 2.425 901 F HA 0.427 4.954 4.527 -0.000 0.000 0.331 901 F C -0.885 174.641 175.800 -0.457 0.000 1.085 901 F CA -0.288 57.579 58.000 -0.222 0.000 1.028 901 F CB 1.384 40.475 39.000 0.152 0.000 1.177 901 F HN 0.496 nan 8.300 nan 0.000 0.487 902 S N 3.964 118.765 115.700 -1.497 0.000 2.537 902 S HA 0.427 4.897 4.470 -0.000 0.000 0.271 902 S C -1.971 172.079 174.600 -0.916 0.000 1.148 902 S CA -0.815 56.765 58.200 -1.033 0.000 0.868 902 S CB 0.951 63.839 63.200 -0.520 0.000 1.115 902 S HN 0.908 nan 8.310 nan 0.000 0.461 903 W N 3.374 124.204 121.300 -0.783 0.000 2.478 903 W HA 0.595 5.255 4.660 -0.000 0.000 0.318 903 W C -0.993 175.273 176.519 -0.423 0.000 1.062 903 W CA -0.574 56.396 57.345 -0.624 0.000 1.210 903 W CB 0.861 29.746 29.460 -0.958 0.000 1.325 903 W HN 0.822 nan 8.180 nan 0.000 0.496 904 H N 6.021 124.506 119.070 -0.975 0.000 2.646 904 H HA 0.376 4.932 4.556 -0.000 0.000 0.328 904 H C -0.129 174.635 175.328 -0.940 0.000 0.998 904 H CA -0.934 54.585 56.048 -0.881 0.000 1.225 904 H CB 1.451 30.748 29.762 -0.775 0.000 1.457 904 H HN 0.211 nan 8.280 nan 0.000 0.505 905 R N 1.652 121.657 120.500 -0.825 0.000 2.459 905 R HA 0.097 4.437 4.340 -0.000 0.000 0.281 905 R C 0.659 176.853 176.300 -0.176 0.000 1.050 905 R CA -0.699 55.048 56.100 -0.589 0.000 1.055 905 R CB 0.893 30.832 30.300 -0.602 0.000 1.045 905 R HN 0.566 nan 8.270 nan 0.000 0.495 906 N N 1.667 120.298 118.700 -0.114 0.000 2.381 906 N HA -0.137 4.603 4.740 -0.000 0.000 0.182 906 N C 1.104 176.632 175.510 0.030 0.000 1.025 906 N CA 1.179 54.109 53.050 -0.201 0.000 0.888 906 N CB 0.128 38.515 38.487 -0.166 0.000 0.965 906 N HN 0.502 nan 8.380 nan 0.000 0.438 907 Q N 0.365 120.188 119.800 0.038 0.000 2.230 907 Q HA 0.035 4.375 4.340 -0.000 0.000 0.202 907 Q C 0.044 176.089 176.000 0.075 0.000 0.963 907 Q CA 0.756 56.598 55.803 0.064 0.000 0.866 907 Q CB 0.107 28.868 28.738 0.038 0.000 0.931 907 Q HN 0.346 nan 8.270 nan 0.000 0.452 908 D N -0.270 120.159 120.400 0.049 0.000 2.466 908 D HA 0.336 4.976 4.640 -0.000 0.000 0.262 908 D C 0.294 176.633 176.300 0.066 0.000 1.177 908 D CA -0.202 53.809 54.000 0.019 0.000 1.035 908 D CB 0.274 41.025 40.800 -0.081 0.000 1.105 908 D HN 0.148 nan 8.370 nan 0.000 0.551 909 G N -0.884 107.907 108.800 -0.016 0.000 2.491 909 G HA2 0.332 4.292 3.960 -0.000 0.000 0.242 909 G HA3 0.332 4.292 3.960 -0.000 0.000 0.242 909 G C 1.053 175.917 174.900 -0.060 0.000 1.266 909 G CA 0.117 45.177 45.100 -0.068 0.000 0.844 909 G HN 0.435 nan 8.290 nan 0.000 0.571 910 A N 1.830 124.535 122.820 -0.192 0.000 2.009 910 A HA -0.136 4.184 4.320 -0.000 0.000 0.222 910 A C 2.477 180.190 177.584 0.216 0.000 1.175 910 A CA 2.530 54.543 52.037 -0.040 0.000 0.651 910 A CB -0.309 18.608 19.000 -0.139 0.000 0.815 910 A HN 0.596 nan 8.150 nan 0.000 0.459 911 S N -1.376 114.384 115.700 0.100 0.000 2.535 911 S HA 0.207 4.677 4.470 -0.000 0.000 0.214 911 S C 0.465 175.048 174.600 -0.029 0.000 0.980 911 S CA -0.083 58.199 58.200 0.137 0.000 0.907 911 S CB 0.105 63.333 63.200 0.048 0.000 0.790 911 S HN 0.252 nan 8.310 nan 0.000 0.510 912 V N 3.150 122.989 119.914 -0.125 0.000 2.572 912 V HA 0.107 4.227 4.120 -0.000 0.000 0.291 912 V C 0.228 175.990 176.094 -0.555 0.000 1.039 912 V CA 0.071 62.225 62.300 -0.242 0.000 1.055 912 V CB 0.601 32.329 31.823 -0.158 0.000 0.969 912 V HN 0.337 nan 8.190 nan 0.000 0.482 913 E N 3.187 123.101 120.200 -0.476 0.000 2.055 913 E HA 0.461 4.811 4.350 -0.000 0.000 0.274 913 E C 0.640 177.050 176.600 -0.317 0.000 0.949 913 E CA -0.231 55.834 56.400 -0.557 0.000 0.775 913 E CB 1.494 30.967 29.700 -0.378 0.000 1.097 913 E HN 0.798 nan 8.360 nan 0.000 0.404 914 A N 3.460 126.076 122.820 -0.340 0.000 2.119 914 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 914 A C 0.504 178.061 177.584 -0.044 0.000 1.152 914 A CA 0.924 52.888 52.037 -0.121 0.000 0.708 914 A CB 0.166 19.070 19.000 -0.160 0.000 0.805 914 A HN 0.589 nan 8.150 nan 0.000 0.460 915 D N -2.233 118.079 120.400 -0.148 0.000 2.654 915 D HA 0.525 5.165 4.640 -0.000 0.000 0.231 915 D C -0.899 175.298 176.300 -0.172 0.000 1.239 915 D CA 0.510 54.355 54.000 -0.257 0.000 0.790 915 D CB 1.516 41.934 40.800 -0.636 0.000 1.480 915 D HN 0.260 nan 8.370 nan 0.000 0.442 916 S N 1.009 116.666 115.700 -0.072 0.000 2.615 916 S HA 0.743 5.213 4.470 -0.000 0.000 0.268 916 S C -2.133 172.520 174.600 0.089 0.000 1.146 916 S CA -0.905 57.237 58.200 -0.096 0.000 0.818 916 S CB 1.253 64.362 63.200 -0.152 0.000 1.111 916 S HN 0.735 nan 8.310 nan 0.000 0.465 917 L N 0.223 121.481 121.223 0.060 0.000 2.565 917 L HA 0.672 5.012 4.340 -0.000 0.000 0.261 917 L C -2.313 174.677 176.870 0.199 0.000 0.932 917 L CA -0.108 54.859 54.840 0.212 0.000 0.878 917 L CB 1.532 43.750 42.059 0.265 0.000 1.333 917 L HN 0.936 nan 8.230 nan 0.000 0.409 918 W N 5.954 127.453 121.300 0.332 0.000 2.332 918 W HA 0.585 5.245 4.660 0.000 0.000 0.306 918 W C -0.720 175.931 176.519 0.219 0.000 1.149 918 W CA -0.219 57.321 57.345 0.326 0.000 1.271 918 W CB 1.254 30.871 29.460 0.263 0.000 1.243 918 W HN 0.273 nan 8.180 nan 0.000 0.459 919 L N 4.788 126.259 121.223 0.415 0.000 2.334 919 L HA 0.373 4.713 4.340 -0.000 0.000 0.277 919 L C -0.109 176.993 176.870 0.386 0.000 1.075 919 L CA -0.537 54.525 54.840 0.370 0.000 0.804 919 L CB 0.483 42.791 42.059 0.414 0.000 1.174 919 L HN 0.142 nan 8.230 nan 0.000 0.438 920 L N 3.360 124.746 121.223 0.271 0.000 2.287 920 L HA 0.309 4.649 4.340 -0.000 0.000 0.287 920 L C 0.350 177.337 176.870 0.195 0.000 1.022 920 L CA -0.188 54.743 54.840 0.153 0.000 0.814 920 L CB 1.046 43.130 42.059 0.043 0.000 1.217 920 L HN 0.716 nan 8.230 nan 0.000 0.420 921 N N 2.777 121.547 118.700 0.117 0.000 2.353 921 N HA -0.078 4.662 4.740 -0.000 0.000 0.248 921 N C 0.848 176.316 175.510 -0.070 0.000 1.240 921 N CA -0.146 52.767 53.050 -0.227 0.000 0.862 921 N CB 0.964 39.163 38.487 -0.480 0.000 1.086 921 N HN 0.435 nan 8.380 nan 0.000 0.453 922 R N 2.701 123.152 120.500 -0.081 0.000 2.193 922 R HA -0.123 4.217 4.340 -0.000 0.000 0.213 922 R C 1.126 177.356 176.300 -0.116 0.000 1.055 922 R CA 0.799 56.858 56.100 -0.067 0.000 0.995 922 R CB -0.632 29.635 30.300 -0.055 0.000 0.893 922 R HN 0.698 nan 8.270 nan 0.000 0.459 923 Y N -1.505 118.612 120.300 -0.304 0.000 2.479 923 Y HA -0.054 4.496 4.550 -0.000 0.000 0.283 923 Y C 1.132 176.659 175.900 -0.622 0.000 1.109 923 Y CA 0.755 58.546 58.100 -0.515 0.000 1.239 923 Y CB 0.272 38.327 38.460 -0.675 0.000 1.108 923 Y HN -0.088 nan 8.280 nan 0.000 0.548 924 W N -1.927 119.365 121.300 -0.013 0.000 2.940 924 W HA 0.409 5.069 4.660 -0.000 0.000 0.297 924 W C 1.633 178.125 176.519 -0.045 0.000 1.149 924 W CA 0.673 58.001 57.345 -0.029 0.000 1.564 924 W CB 0.387 29.856 29.460 0.014 0.000 1.010 924 W HN -0.016 nan 8.180 nan 0.000 0.578 925 A N -0.774 122.118 122.820 0.119 0.000 2.508 925 A HA 0.364 4.684 4.320 -0.000 0.000 0.250 925 A C 0.634 178.227 177.584 0.015 0.000 1.208 925 A CA 0.233 52.316 52.037 0.076 0.000 0.960 925 A CB -0.113 18.932 19.000 0.074 0.000 1.099 925 A HN -0.059 nan 8.150 nan 0.000 0.542 926 S N 0.000 115.681 115.700 -0.031 0.000 2.498 926 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 926 S CA 0.000 58.172 58.200 -0.048 0.000 1.107 926 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 926 S HN 0.000 nan 8.310 nan 0.000 0.517