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 3cd3_1_A DATA FIRST_RESID 446 DATA SEQUENCE SMIPEVQKPL HEQLWYHGAI PRAEVAELLV HSGDFLVRES XXXQEYVLSV DATA SEQUENCE XXXXXPRHFI IXXXXNLYRL XXXXFPSIPL LIDHLLSTQQ PLXXXSGVVL DATA SEQUENCE HRAVPKDKWV LNHEDLVLGE QIGRGNFGEV FSGRLRADNT LVAVKSCRXX DATA SEQUENCE XXPDLKAKFL QEARILKQYS HPNIVRLIGV CTQKQPIYIV MELVQGGDFL DATA SEQUENCE TFLRTEGARL RVKTLLQMVG DAAAGMEYLE SKCCIHRDLA ARNCLVTEKN DATA SEQUENCE VLKISDFGMS REEADGVXAA SGGLRQVPVK WTAPEALNYG RYSSESDVWS DATA SEQUENCE FGILLWETFS LGASPYPNLS NQQTREFVEK GGRLPCPELC PDAVFRLMEQ DATA SEQUENCE CWAYEPGQRP SFSTIYQELQ SIRKRH 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 446 S HA 0.000 nan 4.470 nan 0.000 0.327 446 S C 0.000 174.599 174.600 -0.002 0.000 1.055 446 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 446 S CB 0.000 63.200 63.200 0.000 0.000 0.593 447 M N 2.073 121.672 119.600 -0.001 0.000 2.294 447 M HA 0.499 4.978 4.480 -0.001 0.000 0.335 447 M C -1.219 175.081 176.300 -0.001 0.000 1.079 447 M CA -1.090 54.208 55.300 -0.002 0.000 0.982 447 M CB 1.071 33.670 32.600 -0.002 0.000 1.651 447 M HN 0.695 nan 8.290 nan 0.000 0.437 448 I N 6.201 126.770 120.570 -0.003 0.000 2.533 448 I HA 0.181 4.350 4.170 -0.001 0.000 0.284 448 I C -1.910 174.207 176.117 0.001 0.000 1.109 448 I CA -1.785 59.514 61.300 -0.001 0.000 1.412 448 I CB 0.023 38.020 38.000 -0.005 0.000 1.396 448 I HN 0.432 nan 8.210 nan 0.000 0.543 449 P HA 0.010 nan 4.420 nan 0.000 0.266 449 P C 0.801 178.109 177.300 0.013 0.000 1.195 449 P CA 0.040 63.148 63.100 0.013 0.000 0.768 449 P CB 0.787 32.498 31.700 0.019 0.000 0.838 450 E N 2.241 122.453 120.200 0.019 0.000 2.086 450 E HA -0.183 4.166 4.350 -0.001 0.000 0.200 450 E C 1.448 178.070 176.600 0.037 0.000 1.012 450 E CA 1.584 57.998 56.400 0.023 0.000 0.812 450 E CB -0.760 28.966 29.700 0.044 0.000 0.743 450 E HN 0.188 nan 8.360 nan 0.000 0.453 451 V N 0.311 120.260 119.914 0.059 0.000 3.078 451 V HA -0.188 3.931 4.120 -0.001 0.000 0.265 451 V C 2.066 178.186 176.094 0.043 0.000 1.122 451 V CA 1.652 63.996 62.300 0.075 0.000 1.141 451 V CB -0.425 31.437 31.823 0.066 0.000 0.735 451 V HN 0.230 nan 8.190 nan 0.000 0.498 452 Q N -1.203 118.612 119.800 0.024 0.000 2.425 452 Q HA 0.113 4.452 4.340 -0.001 0.000 0.204 452 Q C 0.897 176.893 176.000 -0.006 0.000 0.933 452 Q CA 0.162 55.973 55.803 0.014 0.000 0.939 452 Q CB -0.034 28.713 28.738 0.014 0.000 1.044 452 Q HN 0.728 nan 8.270 nan 0.000 0.513 453 K N 2.081 122.469 120.400 -0.020 0.000 2.237 453 K HA 0.212 4.531 4.320 -0.001 0.000 0.270 453 K C -2.356 174.198 176.600 -0.077 0.000 1.015 453 K CA -1.899 54.359 56.287 -0.048 0.000 0.949 453 K CB 0.468 32.930 32.500 -0.064 0.000 0.976 453 K HN 0.132 nan 8.250 nan 0.000 0.472 454 P HA -0.121 nan 4.420 nan 0.000 0.268 454 P C 0.505 177.687 177.300 -0.197 0.000 1.208 454 P CA -0.181 62.852 63.100 -0.112 0.000 0.777 454 P CB 0.592 32.247 31.700 -0.075 0.000 0.875 455 L N 2.648 123.694 121.223 -0.295 0.000 2.042 455 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 455 L C 2.614 179.176 176.870 -0.513 0.000 1.076 455 L CA 2.091 56.622 54.840 -0.515 0.000 0.749 455 L CB -1.978 39.636 42.059 -0.742 0.000 0.893 455 L HN 0.530 nan 8.230 nan 0.000 0.432 456 H N -0.473 118.349 119.070 -0.413 0.000 2.437 456 H HA -0.207 4.347 4.556 -0.002 0.000 0.296 456 H C 1.873 177.125 175.328 -0.126 0.000 1.121 456 H CA 2.305 58.243 56.048 -0.182 0.000 1.255 456 H CB 0.158 29.858 29.762 -0.103 0.000 1.366 456 H HN 0.561 nan 8.280 nan 0.000 0.512 457 E N -0.248 119.895 120.200 -0.094 0.000 2.474 457 E HA -0.010 4.339 4.350 -0.001 0.000 0.194 457 E C 0.062 176.498 176.600 -0.273 0.000 1.041 457 E CA -0.189 56.131 56.400 -0.133 0.000 0.874 457 E CB 0.413 30.071 29.700 -0.071 0.000 0.914 457 E HN 0.494 nan 8.360 nan 0.000 0.498 458 Q N 0.789 120.321 119.800 -0.448 0.000 2.304 458 Q HA 0.092 4.431 4.340 -0.001 0.000 0.260 458 Q C 1.356 176.954 176.000 -0.669 0.000 0.965 458 Q CA 0.128 55.465 55.803 -0.776 0.000 0.898 458 Q CB 1.388 29.177 28.738 -1.581 0.000 1.196 458 Q HN 0.283 nan 8.270 nan 0.000 0.402 459 L N 1.472 122.361 121.223 -0.557 0.000 2.191 459 L HA -0.124 4.215 4.340 -0.001 0.000 0.212 459 L C 1.734 178.447 176.870 -0.262 0.000 1.103 459 L CA 1.039 55.685 54.840 -0.323 0.000 0.769 459 L CB -0.319 41.645 42.059 -0.159 0.000 0.908 459 L HN 0.717 nan 8.230 nan 0.000 0.438 460 W N -1.675 119.587 121.300 -0.064 0.000 3.330 460 W HA 0.142 4.803 4.660 0.000 0.000 0.348 460 W C 0.242 176.865 176.519 0.172 0.000 1.205 460 W CA -0.729 56.618 57.345 0.005 0.000 1.841 460 W CB -0.862 28.513 29.460 -0.141 0.000 1.084 460 W HN 0.009 nan 8.180 nan 0.000 0.665 461 Y N 2.434 122.664 120.300 -0.116 0.000 2.369 461 Y HA 0.268 4.816 4.550 -0.002 0.000 0.337 461 Y C 0.722 176.584 175.900 -0.064 0.000 0.961 461 Y CA -0.371 57.730 58.100 0.002 0.000 1.186 461 Y CB 0.420 38.723 38.460 -0.261 0.000 1.139 461 Y HN 0.020 nan 8.280 nan 0.000 0.494 462 H N 4.824 123.610 119.070 -0.474 0.000 2.505 462 H HA 0.178 4.734 4.556 -0.001 0.000 0.286 462 H C 1.496 176.490 175.328 -0.557 0.000 1.072 462 H CA 0.213 56.017 56.048 -0.407 0.000 1.141 462 H CB 0.519 30.189 29.762 -0.153 0.000 1.550 462 H HN 1.112 nan 8.280 nan 0.000 0.547 463 G N 1.995 110.132 108.800 -1.106 0.000 2.699 463 G HA2 -0.472 3.487 3.960 -0.001 0.000 0.347 463 G HA3 -0.472 3.487 3.960 -0.001 0.000 0.347 463 G C 1.226 176.023 174.900 -0.171 0.000 1.225 463 G CA 1.103 45.827 45.100 -0.626 0.000 0.973 463 G HN 0.502 nan 8.290 nan 0.000 0.551 464 A N -0.099 122.661 122.820 -0.100 0.000 2.370 464 A HA 0.626 4.945 4.320 -0.001 0.000 0.238 464 A C 1.160 178.733 177.584 -0.019 0.000 1.289 464 A CA 0.534 52.547 52.037 -0.041 0.000 0.885 464 A CB -0.235 18.742 19.000 -0.040 0.000 0.961 464 A HN 1.153 nan 8.150 nan 0.000 0.499 465 I N 2.062 122.624 120.570 -0.013 0.000 3.045 465 I HA -0.015 4.154 4.170 -0.001 0.000 0.306 465 I C -1.981 174.134 176.117 -0.003 0.000 1.232 465 I CA -1.138 60.168 61.300 0.009 0.000 1.415 465 I CB 0.861 38.875 38.000 0.024 0.000 1.364 465 I HN 0.172 nan 8.210 nan 0.000 0.538 466 P HA 0.231 nan 4.420 nan 0.000 0.275 466 P C 0.598 177.888 177.300 -0.016 0.000 1.266 466 P CA -0.249 62.847 63.100 -0.007 0.000 0.793 466 P CB 0.474 32.181 31.700 0.011 0.000 1.074 467 R N 0.888 121.371 120.500 -0.028 0.000 2.094 467 R HA -0.180 4.159 4.340 -0.001 0.000 0.239 467 R C 2.262 178.557 176.300 -0.009 0.000 1.137 467 R CA 2.700 58.778 56.100 -0.037 0.000 0.943 467 R CB -2.325 27.947 30.300 -0.046 0.000 0.850 467 R HN 0.627 nan 8.270 nan 0.000 0.433 468 A N 0.618 123.436 122.820 -0.004 0.000 2.070 468 A HA -0.077 4.242 4.320 -0.001 0.000 0.220 468 A C 2.197 179.778 177.584 -0.005 0.000 1.159 468 A CA 1.762 53.799 52.037 0.000 0.000 0.656 468 A CB -0.182 18.819 19.000 0.002 0.000 0.800 468 A HN 0.640 nan 8.150 nan 0.000 0.453 469 E N -0.409 119.786 120.200 -0.009 0.000 2.028 469 E HA -0.064 4.285 4.350 -0.001 0.000 0.190 469 E C 2.046 178.629 176.600 -0.027 0.000 0.984 469 E CA 1.177 57.567 56.400 -0.016 0.000 0.800 469 E CB -0.487 29.206 29.700 -0.010 0.000 0.758 469 E HN 0.292 nan 8.360 nan 0.000 0.448 470 V N 1.507 121.406 119.914 -0.025 0.000 2.324 470 V HA -0.347 3.772 4.120 -0.001 0.000 0.250 470 V C 2.265 178.356 176.094 -0.004 0.000 1.060 470 V CA 1.964 64.250 62.300 -0.023 0.000 1.042 470 V CB -1.128 30.727 31.823 0.053 0.000 0.650 470 V HN 0.344 nan 8.190 nan 0.000 0.450 471 A N -0.083 122.747 122.820 0.016 0.000 1.859 471 A HA -0.312 4.008 4.320 -0.001 0.000 0.217 471 A C 2.382 179.958 177.584 -0.012 0.000 1.198 471 A CA 2.471 54.515 52.037 0.011 0.000 0.629 471 A CB -0.873 18.137 19.000 0.016 0.000 0.830 471 A HN 0.488 nan 8.150 nan 0.000 0.446 472 E N -0.415 119.775 120.200 -0.017 0.000 2.160 472 E HA -0.119 4.230 4.350 -0.001 0.000 0.195 472 E C 1.921 178.498 176.600 -0.037 0.000 0.991 472 E CA 1.333 57.719 56.400 -0.023 0.000 0.810 472 E CB -0.469 29.218 29.700 -0.021 0.000 0.742 472 E HN 0.640 nan 8.360 nan 0.000 0.466 473 L N -0.641 120.553 121.223 -0.050 0.000 2.249 473 L HA 0.164 4.503 4.340 -0.001 0.000 0.207 473 L C 0.663 177.482 176.870 -0.086 0.000 1.090 473 L CA -0.047 54.753 54.840 -0.068 0.000 0.802 473 L CB -0.041 41.955 42.059 -0.105 0.000 0.947 473 L HN 0.190 nan 8.230 nan 0.000 0.453 474 L N 0.721 121.898 121.223 -0.076 0.000 2.342 474 L HA 0.099 4.438 4.340 -0.001 0.000 0.285 474 L C 0.846 177.654 176.870 -0.104 0.000 1.095 474 L CA 0.350 55.145 54.840 -0.076 0.000 0.843 474 L CB 0.821 42.857 42.059 -0.039 0.000 1.201 474 L HN -0.145 nan 8.230 nan 0.000 0.445 475 V N 2.620 122.410 119.914 -0.207 0.000 2.398 475 V HA 0.090 4.209 4.120 -0.001 0.000 0.236 475 V C 0.811 176.771 176.094 -0.223 0.000 1.054 475 V CA 0.397 62.499 62.300 -0.330 0.000 1.060 475 V CB -0.450 30.931 31.823 -0.738 0.000 0.707 475 V HN 0.632 nan 8.190 nan 0.000 0.480 476 H N -0.045 119.043 119.070 0.031 0.000 2.525 476 H HA 0.670 5.225 4.556 -0.001 0.000 0.340 476 H C 0.468 175.812 175.328 0.028 0.000 1.168 476 H CA -0.415 55.649 56.048 0.026 0.000 1.247 476 H CB 0.698 30.483 29.762 0.037 0.000 1.568 476 H HN 0.404 nan 8.280 nan 0.000 0.536 477 S N 0.017 115.796 115.700 0.131 0.000 2.546 477 S HA 0.345 4.814 4.470 -0.001 0.000 0.290 477 S C 1.431 176.069 174.600 0.062 0.000 1.262 477 S CA 0.547 58.779 58.200 0.054 0.000 1.083 477 S CB -0.583 62.614 63.200 -0.005 0.000 0.859 477 S HN 0.954 nan 8.310 nan 0.000 0.495 478 G N 2.629 111.483 108.800 0.090 0.000 2.213 478 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.226 478 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.226 478 G C -0.086 174.972 174.900 0.264 0.000 0.992 478 G CA 0.020 45.208 45.100 0.148 0.000 0.632 478 G HN 0.746 nan 8.290 nan 0.000 0.511 479 D N 0.782 121.312 120.400 0.218 0.000 2.472 479 D HA 0.528 5.168 4.640 -0.001 0.000 0.237 479 D C 0.425 176.882 176.300 0.262 0.000 1.141 479 D CA 1.122 55.235 54.000 0.189 0.000 0.875 479 D CB 0.335 41.163 40.800 0.048 0.000 1.192 479 D HN 0.659 nan 8.370 nan 0.000 0.450 480 F N 0.110 120.057 119.950 -0.004 0.000 2.713 480 F HA 0.662 5.188 4.527 -0.001 0.000 0.311 480 F C -2.039 173.777 175.800 0.027 0.000 1.141 480 F CA -1.301 56.693 58.000 -0.010 0.000 0.939 480 F CB 0.587 39.562 39.000 -0.041 0.000 1.325 480 F HN 0.136 nan 8.300 nan 0.000 0.453 481 L N 0.122 121.423 121.223 0.131 0.000 2.491 481 L HA 0.962 5.302 4.340 -0.001 0.000 0.254 481 L C -1.594 175.501 176.870 0.375 0.000 1.048 481 L CA -1.349 53.594 54.840 0.172 0.000 0.855 481 L CB 1.385 43.448 42.059 0.007 0.000 1.466 481 L HN 0.601 nan 8.230 nan 0.000 0.409 482 V N 0.377 120.626 119.914 0.558 0.000 2.715 482 V HA 0.905 5.024 4.120 -0.001 0.000 0.310 482 V C -0.300 176.111 176.094 0.528 0.000 1.054 482 V CA -0.475 62.166 62.300 0.567 0.000 0.928 482 V CB 1.785 34.026 31.823 0.697 0.000 1.007 482 V HN 1.002 nan 8.190 nan 0.000 0.437 483 R N 1.691 122.468 120.500 0.461 0.000 2.781 483 R HA 0.723 5.062 4.340 -0.001 0.000 0.269 483 R C -1.024 175.559 176.300 0.472 0.000 1.025 483 R CA -0.946 55.339 56.100 0.308 0.000 0.914 483 R CB 2.172 32.561 30.300 0.148 0.000 1.236 483 R HN 0.609 nan 8.270 nan 0.000 0.465 484 E N 0.936 121.349 120.200 0.355 0.000 2.283 484 E HA 0.201 4.550 4.350 -0.001 0.000 0.271 484 E C -0.476 176.173 176.600 0.082 0.000 1.031 484 E CA -0.559 55.977 56.400 0.225 0.000 0.868 484 E CB 1.689 31.489 29.700 0.167 0.000 1.094 484 E HN 0.520 nan 8.360 nan 0.000 0.401 490 E N 1.011 121.081 120.200 -0.217 0.000 2.281 490 E HA 0.654 5.003 4.350 -0.001 0.000 0.266 490 E C -1.358 175.177 176.600 -0.107 0.000 0.893 490 E CA -0.780 55.559 56.400 -0.102 0.000 0.798 490 E CB 0.880 30.578 29.700 -0.003 0.000 1.245 490 E HN 0.878 nan 8.360 nan 0.000 0.410 491 Y N 0.081 120.482 120.300 0.170 0.000 2.326 491 Y HA 0.514 5.063 4.550 -0.002 0.000 0.333 491 Y C 0.692 176.710 175.900 0.197 0.000 1.240 491 Y CA -0.521 57.697 58.100 0.196 0.000 1.365 491 Y CB 1.637 40.208 38.460 0.185 0.000 1.289 491 Y HN 0.451 nan 8.280 nan 0.000 0.548 492 V N 3.793 123.940 119.914 0.389 0.000 2.638 492 V HA 0.279 4.398 4.120 -0.001 0.000 0.306 492 V C -1.155 175.138 176.094 0.331 0.000 1.052 492 V CA -0.919 61.563 62.300 0.302 0.000 0.885 492 V CB 2.021 33.976 31.823 0.220 0.000 0.999 492 V HN 0.471 nan 8.190 nan 0.000 0.424 493 L N 4.244 125.661 121.223 0.323 0.000 2.264 493 L HA 0.580 4.919 4.340 -0.001 0.000 0.287 493 L C 0.198 177.265 176.870 0.327 0.000 1.039 493 L CA 0.540 55.572 54.840 0.320 0.000 0.829 493 L CB 1.290 43.505 42.059 0.261 0.000 1.211 493 L HN 0.669 nan 8.230 nan 0.000 0.427 494 S N 5.159 121.027 115.700 0.281 0.000 2.434 494 S HA 0.717 5.187 4.470 -0.001 0.000 0.318 494 S C 0.408 175.085 174.600 0.128 0.000 1.062 494 S CA -0.310 57.978 58.200 0.146 0.000 1.116 494 S CB 0.775 64.115 63.200 0.233 0.000 0.977 494 S HN 0.657 nan 8.310 nan 0.000 0.480 502 R N 1.207 121.455 120.500 -0.420 0.000 2.540 502 R HA 0.715 5.054 4.340 -0.001 0.000 0.287 502 R C -0.505 175.298 176.300 -0.827 0.000 0.980 502 R CA -0.461 55.307 56.100 -0.554 0.000 0.966 502 R CB 0.591 30.640 30.300 -0.419 0.000 1.106 502 R HN 0.586 nan 8.270 nan 0.000 0.480 503 H N 2.154 120.904 119.070 -0.533 0.000 2.762 503 H HA 0.351 4.906 4.556 -0.001 0.000 0.310 503 H C -1.304 173.766 175.328 -0.430 0.000 1.004 503 H CA -0.665 55.188 56.048 -0.325 0.000 1.267 503 H CB 1.014 30.691 29.762 -0.141 0.000 1.437 503 H HN 0.533 nan 8.280 nan 0.000 0.498 504 F N 3.152 123.183 119.950 0.135 0.000 2.385 504 F HA 0.325 4.851 4.527 -0.002 0.000 0.360 504 F C 0.881 176.758 175.800 0.128 0.000 1.122 504 F CA -0.727 57.334 58.000 0.103 0.000 1.090 504 F CB 0.990 40.026 39.000 0.059 0.000 1.150 504 F HN 0.310 nan 8.300 nan 0.000 0.472 505 I N 4.891 125.615 120.570 0.257 0.000 2.533 505 I HA 0.120 4.289 4.170 -0.001 0.000 0.284 505 I C 0.365 176.622 176.117 0.234 0.000 1.109 505 I CA 0.166 61.593 61.300 0.212 0.000 1.412 505 I CB 0.398 38.486 38.000 0.148 0.000 1.396 505 I HN 0.503 nan 8.210 nan 0.000 0.543 512 L N 0.003 121.115 121.223 -0.185 0.000 2.431 512 L HA 0.985 5.324 4.340 -0.001 0.000 0.266 512 L C -0.653 176.139 176.870 -0.131 0.000 0.978 512 L CA -1.366 53.418 54.840 -0.094 0.000 0.822 512 L CB 0.294 42.319 42.059 -0.055 0.000 1.310 512 L HN 0.466 nan 8.230 nan 0.000 0.409 513 Y N 1.662 122.026 120.300 0.107 0.000 2.310 513 Y HA 0.886 5.435 4.550 -0.001 0.000 0.326 513 Y C 0.808 176.812 175.900 0.174 0.000 1.151 513 Y CA 0.572 58.755 58.100 0.138 0.000 1.195 513 Y CB 1.190 39.743 38.460 0.156 0.000 1.210 513 Y HN 1.173 nan 8.280 nan 0.000 0.483 514 R N 1.217 121.889 120.500 0.286 0.000 2.747 514 R HA 0.855 5.195 4.340 -0.001 0.000 0.272 514 R C -2.112 174.290 176.300 0.169 0.000 1.032 514 R CA -0.797 55.429 56.100 0.210 0.000 0.896 514 R CB 0.914 31.275 30.300 0.102 0.000 1.253 514 R HN 0.741 nan 8.270 nan 0.000 0.461 521 P HA -0.053 nan 4.420 nan 0.000 0.217 521 P C -0.196 177.301 177.300 0.329 0.000 1.148 521 P CA 1.800 65.040 63.100 0.232 0.000 0.828 521 P CB 0.135 31.927 31.700 0.154 0.000 0.783 522 S N -3.346 112.522 115.700 0.281 0.000 2.638 522 S HA 0.397 4.866 4.470 -0.001 0.000 0.274 522 S C 0.688 175.236 174.600 -0.087 0.000 1.157 522 S CA -0.818 57.426 58.200 0.075 0.000 0.826 522 S CB 0.442 63.646 63.200 0.007 0.000 1.139 522 S HN -0.170 nan 8.310 nan 0.000 0.474 523 I N 0.810 121.141 120.570 -0.397 0.000 2.394 523 I HA 0.022 4.191 4.170 -0.001 0.000 0.251 523 I C -1.071 175.053 176.117 0.011 0.000 1.136 523 I CA 0.434 61.581 61.300 -0.256 0.000 1.425 523 I CB -1.078 36.684 38.000 -0.395 0.000 1.079 523 I HN 0.496 nan 8.210 nan 0.000 0.425 524 P HA -0.119 nan 4.420 nan 0.000 0.217 524 P C 1.944 179.282 177.300 0.063 0.000 1.151 524 P CA 1.250 64.509 63.100 0.265 0.000 0.828 524 P CB 0.046 31.870 31.700 0.207 0.000 0.788 525 L N -1.403 119.818 121.223 -0.004 0.000 2.042 525 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 525 L C 2.364 178.979 176.870 -0.425 0.000 1.076 525 L CA 1.166 55.947 54.840 -0.098 0.000 0.749 525 L CB -1.015 41.074 42.059 0.048 0.000 0.893 525 L HN 0.004 nan 8.230 nan 0.000 0.432 526 L N -0.401 120.591 121.223 -0.385 0.000 2.005 526 L HA -0.197 4.142 4.340 -0.001 0.000 0.207 526 L C 2.356 179.007 176.870 -0.366 0.000 1.072 526 L CA 1.770 56.282 54.840 -0.546 0.000 0.744 526 L CB -0.494 41.512 42.059 -0.090 0.000 0.895 526 L HN 0.060 nan 8.230 nan 0.000 0.433 527 I N -0.027 120.391 120.570 -0.254 0.000 2.208 527 I HA -0.286 3.884 4.170 -0.001 0.000 0.245 527 I C 2.325 178.279 176.117 -0.273 0.000 1.097 527 I CA 1.721 62.832 61.300 -0.314 0.000 1.363 527 I CB -1.465 36.259 38.000 -0.459 0.000 1.051 527 I HN 0.433 nan 8.210 nan 0.000 0.413 528 D N -0.261 120.028 120.400 -0.185 0.000 2.097 528 D HA -0.260 4.379 4.640 -0.001 0.000 0.197 528 D C 2.308 178.509 176.300 -0.166 0.000 0.984 528 D CA 1.416 55.341 54.000 -0.126 0.000 0.826 528 D CB -0.026 40.742 40.800 -0.053 0.000 0.973 528 D HN 0.427 nan 8.370 nan 0.000 0.460 529 H N 0.127 119.002 119.070 -0.324 0.000 2.289 529 H HA -0.132 4.423 4.556 -0.001 0.000 0.296 529 H C 2.017 177.218 175.328 -0.212 0.000 1.091 529 H CA 2.041 57.911 56.048 -0.296 0.000 1.274 529 H CB -0.505 28.921 29.762 -0.561 0.000 1.364 529 H HN 0.199 nan 8.280 nan 0.000 0.490 530 L N -0.784 120.184 121.223 -0.424 0.000 2.012 530 L HA -0.169 4.171 4.340 -0.001 0.000 0.210 530 L C 2.604 179.248 176.870 -0.377 0.000 1.073 530 L CA 1.122 55.706 54.840 -0.426 0.000 0.748 530 L CB -0.559 41.295 42.059 -0.342 0.000 0.891 530 L HN 0.293 nan 8.230 nan 0.000 0.431 531 L N 0.023 121.054 121.223 -0.320 0.000 1.994 531 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 531 L C 2.974 179.735 176.870 -0.181 0.000 1.071 531 L CA 2.373 57.078 54.840 -0.225 0.000 0.745 531 L CB -1.011 40.960 42.059 -0.146 0.000 0.892 531 L HN 0.332 nan 8.230 nan 0.000 0.431 532 S N -1.188 114.406 115.700 -0.177 0.000 2.365 532 S HA -0.321 4.149 4.470 -0.001 0.000 0.221 532 S C 2.003 176.511 174.600 -0.153 0.000 1.037 532 S CA 3.122 61.243 58.200 -0.132 0.000 1.060 532 S CB -1.464 61.675 63.200 -0.101 0.000 0.974 532 S HN 0.602 nan 8.310 nan 0.000 0.427 533 T N -2.955 111.448 114.554 -0.252 0.000 2.995 533 T HA 0.330 4.679 4.350 -0.001 0.000 0.269 533 T C 1.369 175.961 174.700 -0.181 0.000 1.091 533 T CA 2.290 64.254 62.100 -0.226 0.000 1.128 533 T CB -0.992 67.671 68.868 -0.341 0.000 0.891 533 T HN 1.774 nan 8.240 nan 0.000 0.492 534 Q N -1.620 118.058 119.800 -0.202 0.000 2.494 534 Q HA -0.088 4.252 4.340 -0.001 0.000 0.266 534 Q C 0.399 176.317 176.000 -0.137 0.000 1.053 534 Q CA 2.313 58.028 55.803 -0.146 0.000 1.029 534 Q CB -2.902 25.787 28.738 -0.082 0.000 1.423 534 Q HN 1.673 nan 8.270 nan 0.000 0.516 535 Q N 0.448 120.143 119.800 -0.175 0.000 2.306 535 Q HA 0.740 5.079 4.340 -0.001 0.000 0.241 535 Q C -1.347 174.571 176.000 -0.136 0.000 0.948 535 Q CA -1.072 54.657 55.803 -0.122 0.000 0.886 535 Q CB 0.323 29.011 28.738 -0.084 0.000 1.227 535 Q HN 0.748 nan 8.270 nan 0.000 0.457 536 P HA 0.464 nan 4.420 nan 0.000 0.276 536 P C -0.608 176.581 177.300 -0.186 0.000 1.261 536 P CA -0.448 62.566 63.100 -0.143 0.000 0.800 536 P CB 0.687 32.326 31.700 -0.102 0.000 1.066 542 G N 0.175 108.969 108.800 -0.010 0.000 2.258 542 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.233 542 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.233 542 G C 0.406 175.282 174.900 -0.040 0.000 1.006 542 G CA 0.257 45.346 45.100 -0.019 0.000 0.620 542 G HN 1.432 nan 8.290 nan 0.000 0.511 543 V N 1.449 121.340 119.914 -0.038 0.000 2.673 543 V HA 0.448 4.567 4.120 -0.001 0.000 0.303 543 V C 0.772 176.782 176.094 -0.140 0.000 1.046 543 V CA 0.320 62.591 62.300 -0.049 0.000 1.126 543 V CB 1.454 33.306 31.823 0.048 0.000 0.934 543 V HN 0.452 nan 8.190 nan 0.000 0.487 544 V N 5.776 125.625 119.914 -0.108 0.000 2.876 544 V HA 0.481 4.600 4.120 -0.001 0.000 0.312 544 V C -0.167 175.850 176.094 -0.128 0.000 1.085 544 V CA -0.798 61.419 62.300 -0.139 0.000 0.945 544 V CB 2.110 33.876 31.823 -0.096 0.000 1.017 544 V HN 0.630 nan 8.190 nan 0.000 0.428 545 L N 1.977 123.074 121.223 -0.209 0.000 2.375 545 L HA 0.462 4.801 4.340 -0.001 0.000 0.271 545 L C 0.667 177.549 176.870 0.019 0.000 1.107 545 L CA -0.147 54.547 54.840 -0.243 0.000 0.806 545 L CB 0.745 42.388 42.059 -0.692 0.000 1.146 545 L HN 0.804 nan 8.230 nan 0.000 0.447 546 H N 0.817 119.912 119.070 0.042 0.000 2.348 546 H HA 0.344 4.899 4.556 -0.001 0.000 0.233 546 H C -0.256 175.170 175.328 0.164 0.000 0.889 546 H CA 0.095 56.192 56.048 0.081 0.000 1.034 546 H CB 0.928 30.734 29.762 0.074 0.000 1.393 546 H HN 0.421 nan 8.280 nan 0.000 0.422 547 R N 0.822 121.511 120.500 0.315 0.000 2.512 547 R HA 0.543 4.882 4.340 -0.001 0.000 0.291 547 R C -1.415 174.854 176.300 -0.052 0.000 1.097 547 R CA -0.474 55.712 56.100 0.143 0.000 0.940 547 R CB 1.298 31.662 30.300 0.107 0.000 1.198 547 R HN 0.281 nan 8.270 nan 0.000 0.429 548 A N 3.747 126.307 122.820 -0.434 0.000 2.524 548 A HA 0.246 4.565 4.320 -0.001 0.000 0.250 548 A C -0.009 177.377 177.584 -0.329 0.000 1.078 548 A CA -0.120 51.310 52.037 -1.010 0.000 0.761 548 A CB 0.510 18.989 19.000 -0.867 0.000 1.012 548 A HN 0.422 nan 8.150 nan 0.000 0.500 549 V N 6.981 126.741 119.914 -0.256 0.000 2.385 549 V HA 0.283 4.402 4.120 -0.001 0.000 0.269 549 V C -1.697 174.491 176.094 0.157 0.000 1.043 549 V CA -1.092 61.186 62.300 -0.037 0.000 0.906 549 V CB 0.953 32.738 31.823 -0.063 0.000 0.995 549 V HN 0.871 nan 8.190 nan 0.000 0.467 550 P HA 0.306 nan 4.420 nan 0.000 0.278 550 P C -0.618 176.738 177.300 0.094 0.000 1.266 550 P CA -0.778 62.374 63.100 0.087 0.000 0.807 550 P CB 1.127 32.835 31.700 0.014 0.000 1.094 551 K N 0.657 120.959 120.400 -0.164 0.000 2.258 551 K HA 0.129 4.448 4.320 -0.001 0.000 0.264 551 K C 0.652 177.228 176.600 -0.040 0.000 1.007 551 K CA -0.186 55.994 56.287 -0.179 0.000 0.941 551 K CB 0.043 32.337 32.500 -0.344 0.000 0.966 551 K HN 0.539 nan 8.250 nan 0.000 0.480 552 D N 0.878 121.294 120.400 0.026 0.000 2.414 552 D HA -0.039 4.601 4.640 -0.001 0.000 0.251 552 D C 0.537 176.808 176.300 -0.048 0.000 1.252 552 D CA -0.313 53.703 54.000 0.026 0.000 0.999 552 D CB 0.560 41.434 40.800 0.123 0.000 1.093 552 D HN 0.520 nan 8.370 nan 0.000 0.515 553 K N -1.005 119.297 120.400 -0.164 0.000 2.439 553 K HA -0.015 4.304 4.320 -0.001 0.000 0.197 553 K C 1.132 177.491 176.600 -0.403 0.000 1.041 553 K CA 0.454 56.535 56.287 -0.343 0.000 0.970 553 K CB -0.313 31.879 32.500 -0.513 0.000 0.773 553 K HN 0.469 nan 8.250 nan 0.000 0.479 554 W N 1.596 122.866 121.300 -0.049 0.000 3.077 554 W HA 0.158 4.816 4.660 -0.003 0.000 0.266 554 W C -0.021 176.469 176.519 -0.049 0.000 1.300 554 W CA -0.662 56.653 57.345 -0.050 0.000 1.586 554 W CB 0.354 29.779 29.460 -0.058 0.000 1.103 554 W HN -0.264 nan 8.180 nan 0.000 0.652 555 V N 3.153 123.132 119.914 0.109 0.000 2.521 555 V HA 0.042 4.161 4.120 -0.001 0.000 0.286 555 V C 0.202 176.305 176.094 0.015 0.000 1.034 555 V CA 0.011 62.340 62.300 0.048 0.000 1.045 555 V CB 0.215 32.022 31.823 -0.025 0.000 0.974 555 V HN -0.051 nan 8.190 nan 0.000 0.480 556 L N 4.775 126.019 121.223 0.036 0.000 2.346 556 L HA 0.531 4.870 4.340 -0.001 0.000 0.276 556 L C 0.119 177.018 176.870 0.048 0.000 1.006 556 L CA -0.726 54.132 54.840 0.031 0.000 0.817 556 L CB 1.986 44.072 42.059 0.045 0.000 1.272 556 L HN 0.593 nan 8.230 nan 0.000 0.421 557 N N 0.784 119.514 118.700 0.050 0.000 2.508 557 N HA 0.021 4.760 4.740 -0.001 0.000 0.264 557 N C 0.637 176.256 175.510 0.182 0.000 1.216 557 N CA -0.109 53.009 53.050 0.114 0.000 0.943 557 N CB 0.821 39.371 38.487 0.106 0.000 1.113 557 N HN 0.514 nan 8.380 nan 0.000 0.447 558 H N 0.604 119.732 119.070 0.096 0.000 2.457 558 H HA -0.113 4.443 4.556 -0.001 0.000 0.297 558 H C 1.547 176.936 175.328 0.103 0.000 1.092 558 H CA 1.373 57.494 56.048 0.121 0.000 1.309 558 H CB 0.314 30.143 29.762 0.112 0.000 1.382 558 H HN 0.648 nan 8.280 nan 0.000 0.535 559 E N 0.197 120.523 120.200 0.209 0.000 2.435 559 E HA -0.100 4.249 4.350 -0.001 0.000 0.195 559 E C 0.426 177.075 176.600 0.082 0.000 1.029 559 E CA 0.697 57.175 56.400 0.129 0.000 0.865 559 E CB 0.156 29.923 29.700 0.112 0.000 0.833 559 E HN 0.466 nan 8.360 nan 0.000 0.510 560 D N 0.869 121.315 120.400 0.077 0.000 2.355 560 D HA 0.065 4.704 4.640 -0.001 0.000 0.218 560 D C 0.062 176.377 176.300 0.025 0.000 1.004 560 D CA 0.221 54.247 54.000 0.043 0.000 0.880 560 D CB 0.286 41.108 40.800 0.037 0.000 0.911 560 D HN 0.171 nan 8.370 nan 0.000 0.528 561 L N 0.801 122.039 121.223 0.024 0.000 2.341 561 L HA 0.300 4.640 4.340 -0.001 0.000 0.278 561 L C -0.954 175.909 176.870 -0.012 0.000 1.005 561 L CA -0.798 54.037 54.840 -0.009 0.000 0.818 561 L CB 2.229 44.265 42.059 -0.038 0.000 1.259 561 L HN -0.353 nan 8.230 nan 0.000 0.418 562 V N 5.980 125.879 119.914 -0.026 0.000 2.333 562 V HA 0.313 4.432 4.120 -0.001 0.000 0.274 562 V C 0.061 176.116 176.094 -0.065 0.000 1.028 562 V CA -0.650 61.631 62.300 -0.031 0.000 0.851 562 V CB 1.092 32.905 31.823 -0.017 0.000 1.000 562 V HN 0.586 nan 8.190 nan 0.000 0.456 563 L N 5.294 126.455 121.223 -0.104 0.000 2.416 563 L HA 0.648 4.987 4.340 -0.001 0.000 0.272 563 L C 0.814 177.620 176.870 -0.107 0.000 1.161 563 L CA 1.092 55.824 54.840 -0.180 0.000 0.845 563 L CB 0.877 42.747 42.059 -0.315 0.000 1.119 563 L HN 0.720 nan 8.230 nan 0.000 0.464 564 G N 3.299 112.066 108.800 -0.055 0.000 2.971 564 G HA2 0.414 4.373 3.960 -0.001 0.000 0.235 564 G HA3 0.414 4.373 3.960 -0.001 0.000 0.235 564 G C -0.682 174.287 174.900 0.115 0.000 1.351 564 G CA -0.566 44.547 45.100 0.021 0.000 1.039 564 G HN 0.491 nan 8.290 nan 0.000 0.563 565 E N 0.301 120.583 120.200 0.136 0.000 2.374 565 E HA 0.104 4.453 4.350 -0.001 0.000 0.260 565 E C 0.131 176.880 176.600 0.248 0.000 1.101 565 E CA -0.216 56.299 56.400 0.192 0.000 0.907 565 E CB 1.030 30.791 29.700 0.102 0.000 1.014 565 E HN 0.496 nan 8.360 nan 0.000 0.427 566 Q N 1.630 121.548 119.800 0.197 0.000 2.337 566 Q HA 0.070 4.409 4.340 -0.001 0.000 0.270 566 Q C 0.763 176.719 176.000 -0.073 0.000 1.002 566 Q CA 0.194 55.933 55.803 -0.106 0.000 0.888 566 Q CB 0.298 28.915 28.738 -0.201 0.000 1.222 566 Q HN 0.644 nan 8.270 nan 0.000 0.400 567 I N 0.060 120.557 120.570 -0.121 0.000 4.327 567 I HA 0.572 4.741 4.170 -0.001 0.000 0.331 567 I C 0.442 176.515 176.117 -0.072 0.000 1.348 567 I CA -0.128 61.137 61.300 -0.058 0.000 1.152 567 I CB 0.962 38.951 38.000 -0.019 0.000 1.151 567 I HN 0.563 nan 8.210 nan 0.000 0.410 568 G N 1.989 110.710 108.800 -0.130 0.000 2.430 568 G HA2 0.598 4.558 3.960 -0.001 0.000 0.300 568 G HA3 0.598 4.558 3.960 -0.001 0.000 0.300 568 G C -1.710 173.115 174.900 -0.125 0.000 1.330 568 G CA -0.857 44.186 45.100 -0.095 0.000 0.813 568 G HN 0.456 nan 8.290 nan 0.000 0.487 569 R N -1.104 119.355 120.500 -0.069 0.000 2.710 569 R HA 0.837 5.176 4.340 -0.001 0.000 0.270 569 R C -0.330 175.964 176.300 -0.010 0.000 1.021 569 R CA -0.297 55.771 56.100 -0.053 0.000 0.889 569 R CB 1.449 31.714 30.300 -0.058 0.000 1.243 569 R HN 1.683 nan 8.270 nan 0.000 0.464 570 G N 0.360 109.171 108.800 0.017 0.000 2.846 570 G HA2 0.178 4.137 3.960 -0.001 0.000 0.299 570 G HA3 0.178 4.137 3.960 -0.001 0.000 0.299 570 G C -0.563 174.336 174.900 -0.002 0.000 1.242 570 G CA -0.631 44.485 45.100 0.027 0.000 0.800 570 G HN 0.468 nan 8.290 nan 0.000 0.538 571 N N -0.769 117.894 118.700 -0.063 0.000 2.244 571 N HA 0.024 4.763 4.740 -0.001 0.000 0.183 571 N C 1.676 177.007 175.510 -0.298 0.000 1.016 571 N CA 0.923 53.831 53.050 -0.236 0.000 0.866 571 N CB -0.198 38.042 38.487 -0.411 0.000 0.980 571 N HN 0.343 nan 8.380 nan 0.000 0.430 572 F N -0.404 119.580 119.950 0.057 0.000 2.664 572 F HA 0.305 4.831 4.527 -0.001 0.000 0.296 572 F C 1.786 177.580 175.800 -0.011 0.000 1.125 572 F CA 0.549 58.567 58.000 0.030 0.000 1.444 572 F CB -0.043 39.040 39.000 0.138 0.000 1.114 572 F HN 0.071 nan 8.300 nan 0.000 0.576 573 G N -0.264 108.627 108.800 0.152 0.000 2.225 573 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.203 573 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.203 573 G C -1.184 173.742 174.900 0.043 0.000 1.335 573 G CA -1.063 44.085 45.100 0.079 0.000 1.183 573 G HN 0.057 nan 8.290 nan 0.000 0.488 574 E N -0.545 119.646 120.200 -0.015 0.000 2.313 574 E HA 0.549 4.898 4.350 -0.001 0.000 0.272 574 E C -0.062 176.369 176.600 -0.282 0.000 1.038 574 E CA -0.459 55.778 56.400 -0.273 0.000 0.863 574 E CB 2.062 31.370 29.700 -0.654 0.000 1.060 574 E HN 0.508 nan 8.360 nan 0.000 0.402 575 V N 3.049 122.749 119.914 -0.357 0.000 2.483 575 V HA 0.455 4.574 4.120 -0.001 0.000 0.295 575 V C -0.696 175.109 176.094 -0.482 0.000 1.035 575 V CA -0.648 61.502 62.300 -0.251 0.000 0.896 575 V CB 0.379 32.158 31.823 -0.074 0.000 0.986 575 V HN 0.494 nan 8.190 nan 0.000 0.447 576 F N 1.157 121.089 119.950 -0.030 0.000 2.561 576 F HA 0.603 5.129 4.527 -0.003 0.000 0.321 576 F C 0.704 176.472 175.800 -0.054 0.000 1.065 576 F CA -0.687 57.283 58.000 -0.050 0.000 0.934 576 F CB 2.032 40.971 39.000 -0.101 0.000 1.215 576 F HN 0.535 nan 8.300 nan 0.000 0.471 577 S N 0.380 116.171 115.700 0.152 0.000 2.603 577 S HA 0.844 5.313 4.470 -0.001 0.000 0.268 577 S C -0.100 174.534 174.600 0.056 0.000 1.317 577 S CA -0.005 58.242 58.200 0.079 0.000 1.012 577 S CB 1.331 64.563 63.200 0.054 0.000 0.926 577 S HN 1.080 nan 8.310 nan 0.000 0.539 578 G N 0.684 109.491 108.800 0.011 0.000 2.721 578 G HA2 0.659 4.618 3.960 -0.001 0.000 0.296 578 G HA3 0.659 4.618 3.960 -0.001 0.000 0.296 578 G C -1.625 173.266 174.900 -0.014 0.000 1.383 578 G CA -1.171 43.915 45.100 -0.022 0.000 0.788 578 G HN 0.755 nan 8.290 nan 0.000 0.500 579 R N -0.676 119.812 120.500 -0.020 0.000 2.744 579 R HA 0.458 4.797 4.340 -0.001 0.000 0.279 579 R C -0.731 175.561 176.300 -0.013 0.000 0.977 579 R CA -0.883 55.211 56.100 -0.011 0.000 0.906 579 R CB 2.443 32.740 30.300 -0.006 0.000 1.197 579 R HN 0.339 nan 8.270 nan 0.000 0.463 580 L N 3.084 124.303 121.223 -0.006 0.000 2.360 580 L HA 0.224 4.564 4.340 -0.001 0.000 0.276 580 L C 1.914 178.784 176.870 -0.001 0.000 1.121 580 L CA 0.057 54.896 54.840 -0.002 0.000 0.845 580 L CB 0.659 42.718 42.059 0.001 0.000 1.143 580 L HN 0.614 nan 8.230 nan 0.000 0.452 581 R N 3.013 123.514 120.500 0.002 0.000 2.096 581 R HA -0.170 4.169 4.340 -0.001 0.000 0.235 581 R C 1.967 178.268 176.300 0.002 0.000 1.127 581 R CA 1.623 57.725 56.100 0.003 0.000 0.968 581 R CB 0.034 30.339 30.300 0.009 0.000 0.861 581 R HN 0.877 nan 8.270 nan 0.000 0.440 582 A N 0.890 123.711 122.820 0.001 0.000 1.968 582 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 582 A C 1.195 178.777 177.584 -0.003 0.000 1.169 582 A CA 1.640 53.677 52.037 -0.001 0.000 0.638 582 A CB 0.043 19.041 19.000 -0.004 0.000 0.812 582 A HN 0.656 nan 8.150 nan 0.000 0.446 583 D N -3.499 116.899 120.400 -0.003 0.000 2.562 583 D HA 0.033 4.672 4.640 -0.001 0.000 0.246 583 D C -0.127 176.172 176.300 -0.003 0.000 1.347 583 D CA 0.090 54.088 54.000 -0.004 0.000 0.800 583 D CB -0.878 39.919 40.800 -0.006 0.000 1.111 583 D HN 0.173 nan 8.370 nan 0.000 0.508 584 N N 0.193 118.892 118.700 -0.002 0.000 2.800 584 N HA -0.128 4.611 4.740 -0.001 0.000 0.250 584 N C -0.676 174.833 175.510 -0.001 0.000 1.078 584 N CA 1.192 54.241 53.050 -0.001 0.000 0.804 584 N CB -2.117 36.369 38.487 -0.001 0.000 1.135 584 N HN 0.336 nan 8.380 nan 0.000 0.565 585 T N 1.874 116.428 114.554 -0.001 0.000 2.888 585 T HA 0.265 4.614 4.350 -0.001 0.000 0.301 585 T C 1.225 175.925 174.700 0.000 0.000 1.001 585 T CA -0.174 61.926 62.100 -0.000 0.000 1.147 585 T CB 1.028 69.896 68.868 0.001 0.000 0.931 585 T HN 0.099 nan 8.240 nan 0.000 0.541 586 L N 3.845 125.069 121.223 0.001 0.000 2.397 586 L HA 0.620 4.959 4.340 -0.001 0.000 0.271 586 L C 0.375 177.247 176.870 0.003 0.000 1.148 586 L CA -0.678 54.164 54.840 0.002 0.000 0.825 586 L CB 0.532 42.594 42.059 0.005 0.000 1.117 586 L HN 0.472 nan 8.230 nan 0.000 0.456 587 V N -0.362 119.554 119.914 0.002 0.000 3.049 587 V HA 0.890 5.009 4.120 -0.001 0.000 0.309 587 V C -0.401 175.697 176.094 0.007 0.000 1.148 587 V CA -0.906 61.395 62.300 0.002 0.000 0.990 587 V CB 1.697 33.518 31.823 -0.004 0.000 1.039 587 V HN 0.816 nan 8.190 nan 0.000 0.430 588 A N 2.139 124.965 122.820 0.011 0.000 2.306 588 A HA 0.866 5.185 4.320 -0.001 0.000 0.314 588 A C -0.471 177.123 177.584 0.018 0.000 1.164 588 A CA -0.618 51.432 52.037 0.021 0.000 0.822 588 A CB 1.286 20.300 19.000 0.023 0.000 1.130 588 A HN 1.623 nan 8.150 nan 0.000 0.496 589 V N 3.103 123.038 119.914 0.035 0.000 2.419 589 V HA 0.301 4.420 4.120 -0.001 0.000 0.287 589 V C 0.006 176.175 176.094 0.125 0.000 1.017 589 V CA -0.690 61.617 62.300 0.012 0.000 0.844 589 V CB 1.238 32.969 31.823 -0.154 0.000 1.011 589 V HN 0.923 nan 8.190 nan 0.000 0.429 590 K N 3.362 123.867 120.400 0.175 0.000 2.276 590 K HA 0.536 4.855 4.320 -0.001 0.000 0.285 590 K C 0.330 177.248 176.600 0.529 0.000 1.062 590 K CA -0.053 56.408 56.287 0.290 0.000 0.918 590 K CB 0.982 33.618 32.500 0.228 0.000 1.055 590 K HN 0.852 nan 8.250 nan 0.000 0.477 591 S N 2.600 118.596 115.700 0.494 0.000 2.638 591 S HA 0.397 4.867 4.470 -0.001 0.000 0.298 591 S C -0.712 173.910 174.600 0.037 0.000 1.111 591 S CA -0.946 57.548 58.200 0.491 0.000 1.027 591 S CB 1.593 65.186 63.200 0.656 0.000 1.064 591 S HN 0.656 nan 8.310 nan 0.000 0.525 592 C N 2.575 121.627 119.300 -0.412 0.000 2.301 592 C HA 0.845 5.304 4.460 -0.001 0.000 0.323 592 C C 1.133 175.980 174.990 -0.239 0.000 1.265 592 C CA -0.016 58.600 59.018 -0.669 0.000 1.503 592 C CB -0.396 26.414 27.740 -1.549 0.000 2.195 592 C HN 1.339 nan 8.230 nan 0.000 0.477 599 D N -0.035 120.390 120.400 0.040 0.000 2.084 599 D HA -0.019 4.621 4.640 -0.001 0.000 0.196 599 D C 1.850 178.204 176.300 0.089 0.000 0.985 599 D CA 1.675 55.705 54.000 0.049 0.000 0.826 599 D CB -0.137 40.683 40.800 0.032 0.000 0.978 599 D HN 0.435 nan 8.370 nan 0.000 0.456 600 L N 0.670 121.951 121.223 0.096 0.000 2.042 600 L HA -0.020 4.319 4.340 -0.001 0.000 0.210 600 L C 3.147 180.244 176.870 0.378 0.000 1.076 600 L CA 3.155 58.101 54.840 0.177 0.000 0.749 600 L CB -0.745 41.334 42.059 0.033 0.000 0.893 600 L HN 0.387 nan 8.230 nan 0.000 0.432 601 K N -0.398 120.158 120.400 0.260 0.000 2.127 601 K HA -0.155 4.165 4.320 -0.001 0.000 0.208 601 K C 2.114 178.824 176.600 0.183 0.000 1.047 601 K CA 1.848 58.270 56.287 0.227 0.000 0.927 601 K CB -1.774 30.783 32.500 0.096 0.000 0.716 601 K HN 0.663 nan 8.250 nan 0.000 0.450 602 A N 1.029 123.932 122.820 0.138 0.000 2.067 602 A HA -0.092 4.228 4.320 -0.001 0.000 0.219 602 A C 2.210 179.852 177.584 0.097 0.000 1.158 602 A CA 1.673 53.766 52.037 0.094 0.000 0.661 602 A CB -0.152 18.885 19.000 0.062 0.000 0.801 602 A HN 0.625 nan 8.150 nan 0.000 0.452 603 K N -1.541 118.959 120.400 0.167 0.000 2.418 603 K HA 0.063 4.382 4.320 -0.001 0.000 0.195 603 K C 1.386 177.993 176.600 0.012 0.000 1.035 603 K CA 0.458 56.834 56.287 0.149 0.000 1.003 603 K CB -0.176 32.488 32.500 0.273 0.000 0.793 603 K HN 0.487 nan 8.250 nan 0.000 0.494 604 F N 1.752 121.515 119.950 -0.312 0.000 2.126 604 F HA -0.146 4.380 4.527 -0.002 0.000 0.299 604 F C 1.393 176.918 175.800 -0.459 0.000 1.096 604 F CA 1.386 58.880 58.000 -0.843 0.000 1.255 604 F CB -0.075 38.502 39.000 -0.705 0.000 0.997 604 F HN -0.108 nan 8.300 nan 0.000 0.479 605 L N 0.226 121.233 121.223 -0.361 0.000 2.599 605 L HA -0.051 4.288 4.340 -0.001 0.000 0.230 605 L C 2.132 178.802 176.870 -0.334 0.000 1.141 605 L CA 0.238 54.834 54.840 -0.407 0.000 0.877 605 L CB -0.633 41.320 42.059 -0.176 0.000 1.009 605 L HN 0.221 nan 8.230 nan 0.000 0.447 606 Q N 1.478 121.113 119.800 -0.276 0.000 2.045 606 Q HA -0.308 4.031 4.340 -0.001 0.000 0.206 606 Q C 1.947 177.807 176.000 -0.234 0.000 0.991 606 Q CA 2.387 58.074 55.803 -0.195 0.000 0.851 606 Q CB -0.108 28.561 28.738 -0.114 0.000 0.911 606 Q HN 0.524 nan 8.270 nan 0.000 0.418 607 E N -1.039 118.989 120.200 -0.287 0.000 2.118 607 E HA -0.212 4.137 4.350 -0.001 0.000 0.195 607 E C 1.705 178.106 176.600 -0.331 0.000 0.992 607 E CA 1.309 57.563 56.400 -0.245 0.000 0.804 607 E CB -0.361 29.203 29.700 -0.226 0.000 0.741 607 E HN 0.463 nan 8.360 nan 0.000 0.458 608 A N 1.098 123.686 122.820 -0.387 0.000 1.873 608 A HA -0.156 4.163 4.320 -0.001 0.000 0.215 608 A C 2.165 179.497 177.584 -0.419 0.000 1.186 608 A CA 1.490 53.285 52.037 -0.403 0.000 0.616 608 A CB -0.477 18.310 19.000 -0.355 0.000 0.823 608 A HN 0.199 nan 8.150 nan 0.000 0.442 609 R N -0.383 119.921 120.500 -0.327 0.000 2.096 609 R HA -0.145 4.195 4.340 -0.001 0.000 0.240 609 R C 2.006 178.089 176.300 -0.361 0.000 1.139 609 R CA 1.674 57.600 56.100 -0.289 0.000 0.952 609 R CB -0.559 29.623 30.300 -0.197 0.000 0.854 609 R HN 0.477 nan 8.270 nan 0.000 0.436 610 I N 0.950 121.297 120.570 -0.372 0.000 2.113 610 I HA -0.267 3.902 4.170 -0.001 0.000 0.238 610 I C 2.413 178.015 176.117 -0.858 0.000 1.070 610 I CA 1.551 62.562 61.300 -0.482 0.000 1.332 610 I CB -0.730 37.096 38.000 -0.290 0.000 1.044 610 I HN 0.225 nan 8.210 nan 0.000 0.402 611 L N 0.262 121.037 121.223 -0.747 0.000 2.275 611 L HA -0.166 4.173 4.340 -0.001 0.000 0.215 611 L C 2.481 178.908 176.870 -0.739 0.000 1.119 611 L CA 0.860 55.229 54.840 -0.786 0.000 0.790 611 L CB -0.471 41.233 42.059 -0.592 0.000 0.919 611 L HN 0.243 nan 8.230 nan 0.000 0.443 612 K N 0.116 120.034 120.400 -0.803 0.000 2.113 612 K HA -0.253 4.066 4.320 -0.001 0.000 0.208 612 K C 1.935 178.269 176.600 -0.443 0.000 1.047 612 K CA 1.569 57.292 56.287 -0.940 0.000 0.928 612 K CB -0.098 31.904 32.500 -0.830 0.000 0.716 612 K HN 0.463 nan 8.250 nan 0.000 0.446 613 Q N -0.798 118.740 119.800 -0.438 0.000 2.451 613 Q HA -0.032 4.307 4.340 -0.001 0.000 0.206 613 Q C -0.337 175.725 176.000 0.104 0.000 0.947 613 Q CA 0.491 56.188 55.803 -0.177 0.000 0.937 613 Q CB 0.247 28.855 28.738 -0.217 0.000 1.025 613 Q HN 0.187 nan 8.270 nan 0.000 0.511 614 Y N -0.825 119.460 120.300 -0.025 0.000 2.587 614 Y HA 0.597 5.145 4.550 -0.002 0.000 0.337 614 Y C -0.108 175.814 175.900 0.037 0.000 1.065 614 Y CA -2.346 55.814 58.100 0.099 0.000 1.126 614 Y CB 1.955 40.471 38.460 0.093 0.000 1.279 614 Y HN -0.346 nan 8.280 nan 0.000 0.489 615 S N 1.498 117.325 115.700 0.211 0.000 2.599 615 S HA 0.373 4.842 4.470 -0.001 0.000 0.269 615 S C -2.194 172.303 174.600 -0.172 0.000 1.135 615 S CA -0.391 57.824 58.200 0.024 0.000 1.027 615 S CB 0.158 63.401 63.200 0.072 0.000 1.129 615 S HN 0.873 nan 8.310 nan 0.000 0.458 616 H N 5.169 124.009 119.070 -0.383 0.000 3.085 616 H HA 0.384 4.940 4.556 -0.000 0.000 0.356 616 H C -2.584 172.564 175.328 -0.301 0.000 1.178 616 H CA -1.310 54.421 56.048 -0.528 0.000 1.214 616 H CB 2.390 31.445 29.762 -1.179 0.000 1.881 616 H HN 0.383 nan 8.280 nan 0.000 0.538 617 P HA -0.056 nan 4.420 nan 0.000 0.221 617 P C -0.082 177.143 177.300 -0.125 0.000 1.145 617 P CA 1.168 64.066 63.100 -0.336 0.000 0.795 617 P CB 0.348 31.823 31.700 -0.375 0.000 0.775 618 N N -1.038 117.712 118.700 0.083 0.000 2.282 618 N HA 0.156 4.895 4.740 -0.001 0.000 0.240 618 N C -0.460 175.092 175.510 0.071 0.000 1.182 618 N CA -0.208 52.892 53.050 0.083 0.000 0.874 618 N CB 0.535 39.076 38.487 0.091 0.000 1.126 618 N HN -0.001 nan 8.380 nan 0.000 0.516 619 I N 1.262 121.875 120.570 0.072 0.000 2.465 619 I HA 0.264 4.433 4.170 -0.001 0.000 0.291 619 I C 0.253 176.388 176.117 0.030 0.000 1.014 619 I CA -1.118 60.222 61.300 0.066 0.000 1.093 619 I CB 1.686 39.681 38.000 -0.009 0.000 1.267 619 I HN -0.235 nan 8.210 nan 0.000 0.431 620 V N 6.178 126.136 119.914 0.074 0.000 2.557 620 V HA -0.023 4.096 4.120 -0.001 0.000 0.301 620 V C 0.856 176.925 176.094 -0.042 0.000 1.026 620 V CA 0.012 62.328 62.300 0.026 0.000 1.137 620 V CB 0.048 31.915 31.823 0.072 0.000 0.917 620 V HN 0.628 nan 8.190 nan 0.000 0.484 621 R N 4.034 124.511 120.500 -0.039 0.000 2.438 621 R HA 0.371 4.711 4.340 -0.001 0.000 0.287 621 R C -0.645 175.613 176.300 -0.071 0.000 1.077 621 R CA -0.406 55.664 56.100 -0.051 0.000 1.034 621 R CB 0.664 30.957 30.300 -0.012 0.000 0.993 621 R HN 0.616 nan 8.270 nan 0.000 0.459 622 L N 5.327 126.467 121.223 -0.139 0.000 2.331 622 L HA 0.275 4.615 4.340 -0.001 0.000 0.278 622 L C 0.327 177.204 176.870 0.012 0.000 1.106 622 L CA 0.574 55.308 54.840 -0.177 0.000 0.824 622 L CB 0.761 42.541 42.059 -0.466 0.000 1.142 622 L HN 0.862 nan 8.230 nan 0.000 0.443 623 I N 3.133 123.746 120.570 0.071 0.000 3.039 623 I HA 0.403 4.572 4.170 -0.001 0.000 0.270 623 I C 1.013 177.298 176.117 0.280 0.000 1.150 623 I CA 0.493 61.902 61.300 0.182 0.000 1.448 623 I CB 0.158 38.208 38.000 0.084 0.000 1.197 623 I HN 0.745 nan 8.210 nan 0.000 0.450 624 G N 0.067 108.977 108.800 0.183 0.000 2.451 624 G HA2 0.504 4.463 3.960 -0.001 0.000 0.292 624 G HA3 0.504 4.463 3.960 -0.001 0.000 0.292 624 G C -1.917 173.046 174.900 0.106 0.000 1.427 624 G CA -0.388 44.842 45.100 0.218 0.000 0.792 624 G HN -0.249 nan 8.290 nan 0.000 0.498 625 V N -0.427 119.557 119.914 0.117 0.000 2.483 625 V HA 0.389 4.508 4.120 -0.001 0.000 0.297 625 V C -0.342 175.802 176.094 0.083 0.000 1.027 625 V CA -0.700 61.644 62.300 0.072 0.000 0.855 625 V CB 1.557 33.400 31.823 0.034 0.000 0.995 625 V HN 0.943 nan 8.190 nan 0.000 0.424 626 C N 3.755 123.111 119.300 0.092 0.000 2.125 626 C HA 0.394 4.853 4.460 -0.001 0.000 0.355 626 C C 1.537 176.600 174.990 0.122 0.000 1.047 626 C CA -0.138 58.925 59.018 0.075 0.000 1.501 626 C CB -0.995 26.694 27.740 -0.085 0.000 1.783 626 C HN 0.992 nan 8.230 nan 0.000 0.455 627 T N -1.737 112.878 114.554 0.100 0.000 3.129 627 T HA 0.049 4.398 4.350 -0.001 0.000 0.267 627 T C 1.248 175.959 174.700 0.019 0.000 1.018 627 T CA 0.115 62.256 62.100 0.068 0.000 0.903 627 T CB -0.008 68.889 68.868 0.049 0.000 1.067 627 T HN 0.489 nan 8.240 nan 0.000 0.549 628 Q N 1.124 120.947 119.800 0.037 0.000 2.389 628 Q HA 0.316 4.655 4.340 -0.001 0.000 0.204 628 Q C 0.293 176.250 176.000 -0.072 0.000 0.944 628 Q CA 0.825 56.590 55.803 -0.062 0.000 0.908 628 Q CB 0.306 29.014 28.738 -0.049 0.000 1.002 628 Q HN 0.595 nan 8.270 nan 0.000 0.493 629 K N -0.333 119.987 120.400 -0.132 0.000 2.533 629 K HA 0.299 4.619 4.320 -0.001 0.000 0.272 629 K C -0.779 175.681 176.600 -0.233 0.000 0.985 629 K CA -0.698 55.419 56.287 -0.283 0.000 0.876 629 K CB 1.758 33.861 32.500 -0.661 0.000 1.452 629 K HN -0.200 nan 8.250 nan 0.000 0.439 630 Q N 1.486 121.171 119.800 -0.192 0.000 2.235 630 Q HA 0.372 4.712 4.340 -0.001 0.000 0.250 630 Q C -2.286 173.619 176.000 -0.158 0.000 0.909 630 Q CA -1.852 53.864 55.803 -0.145 0.000 0.910 630 Q CB 0.858 29.537 28.738 -0.098 0.000 1.223 630 Q HN 0.333 nan 8.270 nan 0.000 0.432 631 P HA 0.266 nan 4.420 nan 0.000 0.282 631 P C -0.357 176.695 177.300 -0.413 0.000 1.249 631 P CA -0.693 62.266 63.100 -0.235 0.000 0.806 631 P CB 0.696 32.282 31.700 -0.191 0.000 0.984 632 I N 2.581 122.981 120.570 -0.284 0.000 2.648 632 I HA 0.053 4.223 4.170 -0.001 0.000 0.284 632 I C 0.149 176.174 176.117 -0.153 0.000 1.153 632 I CA -0.081 61.115 61.300 -0.172 0.000 1.426 632 I CB -1.004 36.998 38.000 0.003 0.000 1.381 632 I HN 0.309 nan 8.210 nan 0.000 0.571 633 Y N 5.509 125.909 120.300 0.166 0.000 2.499 633 Y HA 0.575 5.126 4.550 0.000 0.000 0.347 633 Y C 0.150 176.144 175.900 0.156 0.000 0.987 633 Y CA -1.278 56.929 58.100 0.179 0.000 1.044 633 Y CB 1.366 39.831 38.460 0.009 0.000 1.245 633 Y HN 0.272 nan 8.280 nan 0.000 0.461 634 I N 2.917 123.681 120.570 0.322 0.000 2.362 634 I HA 0.425 4.594 4.170 -0.001 0.000 0.289 634 I C -0.962 175.191 176.117 0.060 0.000 0.994 634 I CA -0.910 60.430 61.300 0.067 0.000 1.158 634 I CB 1.333 39.240 38.000 -0.154 0.000 1.315 634 I HN 0.193 nan 8.210 nan 0.000 0.451 635 V N 7.452 127.384 119.914 0.031 0.000 2.394 635 V HA 0.496 4.615 4.120 -0.001 0.000 0.282 635 V C 0.149 176.243 176.094 -0.001 0.000 1.031 635 V CA -0.271 62.039 62.300 0.017 0.000 0.881 635 V CB 1.389 33.227 31.823 0.025 0.000 0.982 635 V HN 0.697 nan 8.190 nan 0.000 0.451 636 M N 2.941 122.539 119.600 -0.003 0.000 2.690 636 M HA 0.465 4.945 4.480 -0.001 0.000 0.302 636 M C -0.041 176.260 176.300 0.002 0.000 1.234 636 M CA -0.732 54.561 55.300 -0.011 0.000 0.853 636 M CB 2.401 34.991 32.600 -0.016 0.000 1.748 636 M HN 0.813 nan 8.290 nan 0.000 0.469 637 E N 1.195 121.395 120.200 0.000 0.000 2.442 637 E HA 0.183 4.532 4.350 -0.001 0.000 0.262 637 E C -1.255 175.348 176.600 0.004 0.000 1.004 637 E CA -0.405 55.997 56.400 0.002 0.000 0.928 637 E CB 0.701 30.399 29.700 -0.003 0.000 0.937 637 E HN 0.454 nan 8.360 nan 0.000 0.446 638 L N 4.020 125.245 121.223 0.004 0.000 2.276 638 L HA 0.243 4.583 4.340 -0.001 0.000 0.286 638 L C -1.043 175.827 176.870 -0.000 0.000 1.061 638 L CA -0.579 54.265 54.840 0.005 0.000 0.807 638 L CB 1.562 43.626 42.059 0.008 0.000 1.177 638 L HN 0.523 nan 8.230 nan 0.000 0.429 639 V N 6.356 126.270 119.914 -0.000 0.000 2.275 639 V HA 0.251 4.370 4.120 -0.001 0.000 0.272 639 V C 0.807 176.896 176.094 -0.007 0.000 1.028 639 V CA -0.330 61.963 62.300 -0.012 0.000 0.810 639 V CB 0.645 32.458 31.823 -0.017 0.000 1.043 639 V HN 0.876 nan 8.190 nan 0.000 0.453 640 Q N 2.923 122.720 119.800 -0.006 0.000 2.436 640 Q HA -0.010 4.329 4.340 -0.001 0.000 0.209 640 Q C 2.021 178.032 176.000 0.017 0.000 0.965 640 Q CA 1.033 56.840 55.803 0.007 0.000 0.910 640 Q CB 0.255 28.997 28.738 0.008 0.000 0.980 640 Q HN 0.933 nan 8.270 nan 0.000 0.491 641 G N 0.160 108.963 108.800 0.006 0.000 2.880 641 G HA2 0.312 4.271 3.960 -0.001 0.000 0.209 641 G HA3 0.312 4.271 3.960 -0.001 0.000 0.209 641 G C 0.661 175.596 174.900 0.059 0.000 1.157 641 G CA 0.292 45.411 45.100 0.031 0.000 0.779 641 G HN 0.481 nan 8.290 nan 0.000 0.539 642 G N 0.506 109.329 108.800 0.037 0.000 2.632 642 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.224 642 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.224 642 G C -0.217 174.726 174.900 0.072 0.000 1.341 642 G CA 0.008 45.141 45.100 0.056 0.000 0.880 642 G HN 0.970 nan 8.290 nan 0.000 0.566 643 D N -1.232 119.223 120.400 0.092 0.000 2.339 643 D HA 0.477 5.116 4.640 -0.001 0.000 0.245 643 D C 1.115 177.544 176.300 0.215 0.000 1.115 643 D CA -0.150 53.921 54.000 0.118 0.000 0.917 643 D CB 0.559 41.409 40.800 0.084 0.000 1.192 643 D HN 0.498 nan 8.370 nan 0.000 0.428 644 F N 1.774 121.749 119.950 0.041 0.000 2.259 644 F HA 0.026 4.552 4.527 -0.001 0.000 0.298 644 F C 1.552 177.441 175.800 0.148 0.000 1.088 644 F CA 0.424 58.472 58.000 0.081 0.000 1.358 644 F CB -0.333 38.675 39.000 0.013 0.000 1.040 644 F HN 0.448 nan 8.300 nan 0.000 0.505 645 L N 0.193 121.452 121.223 0.061 0.000 2.017 645 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 645 L C 2.290 179.147 176.870 -0.022 0.000 1.073 645 L CA 2.556 57.372 54.840 -0.040 0.000 0.745 645 L CB -1.363 40.715 42.059 0.031 0.000 0.894 645 L HN 0.141 nan 8.230 nan 0.000 0.432 646 T N -0.479 114.103 114.554 0.047 0.000 2.708 646 T HA -0.236 4.113 4.350 -0.001 0.000 0.266 646 T C 1.664 176.392 174.700 0.046 0.000 1.037 646 T CA 1.782 63.908 62.100 0.043 0.000 1.146 646 T CB -0.677 68.229 68.868 0.063 0.000 0.865 646 T HN 0.375 nan 8.240 nan 0.000 0.435 647 F N 1.905 121.838 119.950 -0.028 0.000 2.065 647 F HA -0.147 4.379 4.527 -0.001 0.000 0.298 647 F C 1.976 177.717 175.800 -0.099 0.000 1.112 647 F CA 1.293 59.281 58.000 -0.020 0.000 1.212 647 F CB -0.595 38.458 39.000 0.089 0.000 0.975 647 F HN 0.043 nan 8.300 nan 0.000 0.476 648 L N -0.120 120.987 121.223 -0.193 0.000 2.042 648 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 648 L C 2.605 179.304 176.870 -0.284 0.000 1.076 648 L CA 1.697 56.330 54.840 -0.344 0.000 0.749 648 L CB -0.585 41.221 42.059 -0.421 0.000 0.893 648 L HN 0.095 nan 8.230 nan 0.000 0.432 649 R N -1.031 119.352 120.500 -0.195 0.000 2.200 649 R HA -0.056 4.283 4.340 -0.001 0.000 0.208 649 R C 2.192 178.405 176.300 -0.145 0.000 1.033 649 R CA 1.544 57.559 56.100 -0.142 0.000 1.000 649 R CB -0.122 30.130 30.300 -0.081 0.000 0.906 649 R HN 0.516 nan 8.270 nan 0.000 0.462 650 T N -2.458 111.990 114.554 -0.176 0.000 3.034 650 T HA 0.131 4.481 4.350 -0.001 0.000 0.248 650 T C 1.436 176.002 174.700 -0.224 0.000 1.040 650 T CA 0.139 62.145 62.100 -0.155 0.000 1.107 650 T CB 0.418 69.229 68.868 -0.094 0.000 0.932 650 T HN -0.063 nan 8.240 nan 0.000 0.474 651 E N 0.792 120.754 120.200 -0.398 0.000 2.539 651 E HA 0.306 4.655 4.350 -0.001 0.000 0.215 651 E C 2.078 178.421 176.600 -0.430 0.000 0.965 651 E CA 0.421 56.546 56.400 -0.460 0.000 1.019 651 E CB 0.167 29.400 29.700 -0.778 0.000 1.059 651 E HN 0.589 nan 8.360 nan 0.000 0.496 652 G N 1.540 110.097 108.800 -0.404 0.000 2.448 652 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.219 652 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.219 652 G C 1.576 176.356 174.900 -0.200 0.000 1.127 652 G CA 0.936 45.850 45.100 -0.311 0.000 0.766 652 G HN 0.324 nan 8.290 nan 0.000 0.552 653 A N 0.253 122.973 122.820 -0.168 0.000 2.119 653 A HA 0.171 4.490 4.320 -0.001 0.000 0.217 653 A C 2.317 179.846 177.584 -0.091 0.000 1.153 653 A CA 0.985 52.953 52.037 -0.115 0.000 0.692 653 A CB -0.108 18.833 19.000 -0.098 0.000 0.799 653 A HN 0.358 nan 8.150 nan 0.000 0.458 654 R N -1.007 119.432 120.500 -0.102 0.000 2.334 654 R HA 0.357 4.696 4.340 -0.001 0.000 0.212 654 R C -0.288 175.980 176.300 -0.053 0.000 0.897 654 R CA -0.191 55.869 56.100 -0.068 0.000 1.056 654 R CB 0.108 30.368 30.300 -0.066 0.000 1.046 654 R HN 0.343 nan 8.270 nan 0.000 0.513 655 L N 1.772 122.951 121.223 -0.073 0.000 2.380 655 L HA 0.253 4.593 4.340 -0.001 0.000 0.273 655 L C 0.404 177.265 176.870 -0.014 0.000 1.138 655 L CA -0.301 54.518 54.840 -0.036 0.000 0.832 655 L CB 0.730 42.758 42.059 -0.052 0.000 1.124 655 L HN 0.005 nan 8.230 nan 0.000 0.454 656 R N 1.454 121.963 120.500 0.014 0.000 2.582 656 R HA 0.127 4.467 4.340 -0.001 0.000 0.271 656 R C 1.023 177.334 176.300 0.020 0.000 1.078 656 R CA -0.512 55.603 56.100 0.026 0.000 1.127 656 R CB 1.240 31.565 30.300 0.041 0.000 1.038 656 R HN 0.445 nan 8.270 nan 0.000 0.500 657 V N 2.660 122.590 119.914 0.028 0.000 2.407 657 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 657 V C 2.353 178.426 176.094 -0.034 0.000 1.055 657 V CA 1.778 64.094 62.300 0.027 0.000 1.049 657 V CB -0.447 31.403 31.823 0.045 0.000 0.662 657 V HN 0.719 nan 8.190 nan 0.000 0.455 658 K N -0.474 119.888 120.400 -0.063 0.000 2.103 658 K HA -0.204 4.115 4.320 -0.001 0.000 0.207 658 K C 2.139 178.753 176.600 0.023 0.000 1.048 658 K CA 2.004 58.270 56.287 -0.036 0.000 0.930 658 K CB -0.236 32.287 32.500 0.038 0.000 0.716 658 K HN 0.512 nan 8.250 nan 0.000 0.444 659 T N 1.713 116.289 114.554 0.037 0.000 2.777 659 T HA -0.096 4.254 4.350 -0.001 0.000 0.266 659 T C 1.779 176.516 174.700 0.062 0.000 1.040 659 T CA 1.186 63.321 62.100 0.058 0.000 1.141 659 T CB -0.119 68.797 68.868 0.080 0.000 0.868 659 T HN 0.153 nan 8.240 nan 0.000 0.444 660 L N 0.464 121.704 121.223 0.029 0.000 2.042 660 L HA -0.072 4.268 4.340 -0.001 0.000 0.210 660 L C 2.501 179.398 176.870 0.046 0.000 1.076 660 L CA 1.133 55.949 54.840 -0.040 0.000 0.749 660 L CB -0.711 41.135 42.059 -0.355 0.000 0.893 660 L HN 0.239 nan 8.230 nan 0.000 0.432 661 L N -0.564 120.748 121.223 0.149 0.000 2.042 661 L HA -0.255 4.084 4.340 -0.001 0.000 0.210 661 L C 2.754 179.711 176.870 0.145 0.000 1.076 661 L CA 1.144 56.112 54.840 0.214 0.000 0.749 661 L CB -0.408 41.722 42.059 0.118 0.000 0.893 661 L HN 0.310 nan 8.230 nan 0.000 0.432 662 Q N 0.087 119.943 119.800 0.093 0.000 2.084 662 Q HA -0.195 4.144 4.340 -0.001 0.000 0.202 662 Q C 2.172 178.210 176.000 0.063 0.000 0.978 662 Q CA 1.846 57.696 55.803 0.078 0.000 0.844 662 Q CB -0.178 28.591 28.738 0.052 0.000 0.898 662 Q HN 0.405 nan 8.270 nan 0.000 0.426 663 M N -0.557 119.058 119.600 0.025 0.000 2.175 663 M HA -0.126 4.353 4.480 -0.001 0.000 0.264 663 M C 2.037 178.290 176.300 -0.079 0.000 1.063 663 M CA 1.603 56.849 55.300 -0.089 0.000 1.119 663 M CB -0.260 32.260 32.600 -0.134 0.000 1.377 663 M HN 0.284 nan 8.290 nan 0.000 0.415 664 V N -2.665 117.289 119.914 0.067 0.000 2.667 664 V HA 0.058 4.177 4.120 -0.001 0.000 0.252 664 V C 2.146 178.433 176.094 0.321 0.000 1.065 664 V CA 1.774 64.178 62.300 0.174 0.000 1.083 664 V CB -1.988 29.990 31.823 0.258 0.000 0.692 664 V HN 0.462 nan 8.190 nan 0.000 0.468 665 G N 0.389 109.352 108.800 0.272 0.000 2.418 665 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.217 665 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.217 665 G C 1.160 176.235 174.900 0.293 0.000 1.158 665 G CA 1.030 46.338 45.100 0.347 0.000 0.771 665 G HN 0.519 nan 8.290 nan 0.000 0.545 666 D N 1.189 121.677 120.400 0.146 0.000 2.116 666 D HA -0.109 4.531 4.640 -0.001 0.000 0.193 666 D C 2.811 179.119 176.300 0.013 0.000 0.998 666 D CA 1.459 55.486 54.000 0.044 0.000 0.836 666 D CB -0.560 40.215 40.800 -0.042 0.000 0.951 666 D HN 0.312 nan 8.370 nan 0.000 0.449 667 A N 0.873 123.723 122.820 0.050 0.000 1.902 667 A HA -0.035 4.284 4.320 -0.001 0.000 0.217 667 A C 2.314 179.973 177.584 0.124 0.000 1.181 667 A CA 2.323 54.416 52.037 0.093 0.000 0.623 667 A CB -0.752 18.347 19.000 0.166 0.000 0.818 667 A HN 0.245 nan 8.150 nan 0.000 0.443 668 A N -0.098 122.855 122.820 0.222 0.000 1.902 668 A HA 0.160 4.480 4.320 -0.001 0.000 0.217 668 A C 2.514 179.928 177.584 -0.283 0.000 1.181 668 A CA 2.083 54.083 52.037 -0.062 0.000 0.623 668 A CB -1.050 18.033 19.000 0.138 0.000 0.818 668 A HN 1.070 nan 8.150 nan 0.000 0.443 669 A N -0.402 122.170 122.820 -0.414 0.000 1.883 669 A HA 0.062 4.382 4.320 -0.001 0.000 0.217 669 A C 2.433 179.722 177.584 -0.491 0.000 1.186 669 A CA 2.100 53.727 52.037 -0.683 0.000 0.624 669 A CB -1.454 17.217 19.000 -0.550 0.000 0.822 669 A HN 0.749 nan 8.150 nan 0.000 0.444 670 G N -1.006 107.568 108.800 -0.377 0.000 2.421 670 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.216 670 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.216 670 G C 1.496 176.159 174.900 -0.396 0.000 1.171 670 G CA 1.310 46.143 45.100 -0.445 0.000 0.775 670 G HN 0.340 nan 8.290 nan 0.000 0.543 671 M N 0.550 119.858 119.600 -0.487 0.000 2.175 671 M HA 0.017 4.496 4.480 -0.001 0.000 0.264 671 M C 2.215 178.133 176.300 -0.637 0.000 1.063 671 M CA 1.026 55.854 55.300 -0.786 0.000 1.119 671 M CB -1.134 30.464 32.600 -1.670 0.000 1.377 671 M HN 0.468 nan 8.290 nan 0.000 0.415 672 E N -0.410 119.536 120.200 -0.423 0.000 2.058 672 E HA -0.261 4.089 4.350 -0.001 0.000 0.194 672 E C 2.095 178.595 176.600 -0.167 0.000 0.997 672 E CA 1.387 57.693 56.400 -0.156 0.000 0.801 672 E CB -0.261 29.364 29.700 -0.124 0.000 0.746 672 E HN 0.474 nan 8.360 nan 0.000 0.450 673 Y N 1.285 121.345 120.300 -0.401 0.000 2.081 673 Y HA -0.260 4.291 4.550 0.001 0.000 0.280 673 Y C 2.075 177.758 175.900 -0.363 0.000 1.163 673 Y CA 1.996 59.847 58.100 -0.415 0.000 1.135 673 Y CB -0.285 37.753 38.460 -0.704 0.000 0.970 673 Y HN 0.045 nan 8.280 nan 0.000 0.498 674 L N 0.057 121.142 121.223 -0.230 0.000 2.042 674 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 674 L C 2.618 179.382 176.870 -0.177 0.000 1.076 674 L CA 1.789 56.494 54.840 -0.225 0.000 0.749 674 L CB -0.720 41.317 42.059 -0.037 0.000 0.893 674 L HN 0.303 nan 8.230 nan 0.000 0.432 675 E N 0.558 120.691 120.200 -0.111 0.000 2.110 675 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 675 E C 2.255 178.805 176.600 -0.083 0.000 0.988 675 E CA 1.652 58.042 56.400 -0.018 0.000 0.804 675 E CB 0.039 29.802 29.700 0.104 0.000 0.745 675 E HN 0.525 nan 8.360 nan 0.000 0.458 676 S N 0.051 115.646 115.700 -0.174 0.000 2.419 676 S HA -0.051 4.418 4.470 -0.001 0.000 0.233 676 S C 1.608 176.070 174.600 -0.229 0.000 1.016 676 S CA 0.640 58.724 58.200 -0.193 0.000 0.974 676 S CB -0.039 63.020 63.200 -0.236 0.000 0.786 676 S HN 0.031 nan 8.310 nan 0.000 0.492 677 K N 0.302 120.508 120.400 -0.324 0.000 2.417 677 K HA 0.283 4.602 4.320 -0.001 0.000 0.196 677 K C 0.491 177.054 176.600 -0.062 0.000 1.023 677 K CA 0.286 56.427 56.287 -0.243 0.000 1.122 677 K CB -1.046 31.173 32.500 -0.468 0.000 0.850 677 K HN 0.543 nan 8.250 nan 0.000 0.521 678 C N 0.591 119.865 119.300 -0.045 0.000 4.397 678 C HA -0.190 4.270 4.460 -0.001 0.000 0.291 678 C C 0.993 176.018 174.990 0.059 0.000 1.408 678 C CA -0.292 58.736 59.018 0.016 0.000 1.971 678 C CB -3.196 24.557 27.740 0.022 0.000 1.258 678 C HN 0.612 nan 8.230 nan 0.000 0.795 679 C N 1.244 120.584 119.300 0.066 0.000 2.350 679 C HA 0.750 5.209 4.460 -0.001 0.000 0.348 679 C C 0.156 175.232 174.990 0.144 0.000 1.260 679 C CA -0.378 58.726 59.018 0.143 0.000 1.966 679 C CB -0.233 27.653 27.740 0.243 0.000 2.380 679 C HN 0.505 nan 8.230 nan 0.000 0.535 680 I N 6.924 127.585 120.570 0.151 0.000 2.382 680 I HA 0.246 4.415 4.170 -0.001 0.000 0.286 680 I C 1.196 177.400 176.117 0.145 0.000 1.002 680 I CA -0.366 61.032 61.300 0.165 0.000 1.135 680 I CB 1.080 39.170 38.000 0.150 0.000 1.288 680 I HN 0.822 nan 8.210 nan 0.000 0.448 681 H N 7.112 126.218 119.070 0.061 0.000 2.343 681 H HA 0.045 4.600 4.556 -0.002 0.000 0.303 681 H C 1.057 176.353 175.328 -0.053 0.000 1.068 681 H CA 1.761 57.779 56.048 -0.050 0.000 1.359 681 H CB 0.484 30.157 29.762 -0.148 0.000 1.402 681 H HN 0.629 nan 8.280 nan 0.000 0.515 682 R N -0.803 119.818 120.500 0.202 0.000 3.884 682 R HA -0.175 4.164 4.340 -0.001 0.000 0.464 682 R C -0.402 176.002 176.300 0.174 0.000 0.963 682 R CA 1.277 57.458 56.100 0.135 0.000 1.408 682 R CB -1.428 28.783 30.300 -0.148 0.000 2.054 682 R HN 0.307 nan 8.270 nan 0.000 0.522 683 D N 0.237 120.835 120.400 0.329 0.000 2.940 683 D HA 0.157 4.796 4.640 -0.001 0.000 0.366 683 D C -1.072 175.334 176.300 0.176 0.000 1.446 683 D CA -0.437 53.687 54.000 0.206 0.000 0.780 683 D CB 0.383 41.216 40.800 0.056 0.000 1.206 683 D HN 0.032 nan 8.370 nan 0.000 0.454 684 L N 1.577 122.868 121.223 0.113 0.000 2.410 684 L HA 0.632 4.971 4.340 -0.001 0.000 0.273 684 L C -0.493 176.387 176.870 0.017 0.000 1.144 684 L CA 0.279 55.061 54.840 -0.096 0.000 0.863 684 L CB 0.487 42.541 42.059 -0.008 0.000 1.140 684 L HN 0.200 nan 8.230 nan 0.000 0.463 685 A N 3.844 126.621 122.820 -0.072 0.000 2.583 685 A HA 0.650 4.969 4.320 -0.001 0.000 0.292 685 A C 0.494 178.103 177.584 0.042 0.000 1.045 685 A CA -0.175 51.798 52.037 -0.107 0.000 0.672 685 A CB 0.179 18.704 19.000 -0.791 0.000 1.283 685 A HN 1.130 nan 8.150 nan 0.000 0.419 686 A N 1.138 124.079 122.820 0.203 0.000 1.927 686 A HA -0.223 4.096 4.320 -0.001 0.000 0.220 686 A C 1.981 179.661 177.584 0.160 0.000 1.185 686 A CA 2.382 54.587 52.037 0.280 0.000 0.639 686 A CB -0.748 18.363 19.000 0.184 0.000 0.820 686 A HN 1.284 nan 8.150 nan 0.000 0.451 687 R N -1.013 119.503 120.500 0.027 0.000 2.200 687 R HA -0.085 4.254 4.340 -0.001 0.000 0.234 687 R C 0.585 176.883 176.300 -0.003 0.000 1.127 687 R CA 1.676 57.772 56.100 -0.006 0.000 0.989 687 R CB -0.486 29.762 30.300 -0.086 0.000 0.869 687 R HN 0.395 nan 8.270 nan 0.000 0.459 688 N N -0.169 118.518 118.700 -0.021 0.000 2.203 688 N HA 0.117 4.857 4.740 -0.001 0.000 0.207 688 N C -0.681 174.829 175.510 0.001 0.000 1.130 688 N CA -0.075 52.969 53.050 -0.011 0.000 0.861 688 N CB 0.524 38.994 38.487 -0.027 0.000 1.005 688 N HN 0.150 nan 8.380 nan 0.000 0.507 689 C N 0.892 120.213 119.300 0.035 0.000 2.365 689 C HA 0.621 5.080 4.460 -0.001 0.000 0.349 689 C C 0.332 175.347 174.990 0.041 0.000 1.191 689 C CA -0.807 58.217 59.018 0.010 0.000 2.114 689 C CB 0.724 28.447 27.740 -0.029 0.000 2.367 689 C HN 0.173 nan 8.230 nan 0.000 0.530 690 L N 1.822 123.028 121.223 -0.029 0.000 2.388 690 L HA 0.742 5.081 4.340 -0.001 0.000 0.264 690 L C -0.950 175.851 176.870 -0.115 0.000 0.998 690 L CA -0.625 54.200 54.840 -0.025 0.000 0.817 690 L CB 1.838 43.893 42.059 -0.007 0.000 1.338 690 L HN 0.335 nan 8.230 nan 0.000 0.414 691 V N 0.036 119.872 119.914 -0.130 0.000 2.409 691 V HA 0.365 4.484 4.120 -0.001 0.000 0.291 691 V C 0.412 176.404 176.094 -0.170 0.000 1.020 691 V CA -0.689 61.457 62.300 -0.256 0.000 0.848 691 V CB 1.690 33.212 31.823 -0.502 0.000 0.990 691 V HN 0.914 nan 8.190 nan 0.000 0.430 692 T N 0.756 115.218 114.554 -0.153 0.000 2.766 692 T HA 0.079 4.428 4.350 -0.001 0.000 0.295 692 T C 1.316 175.968 174.700 -0.080 0.000 1.024 692 T CA 0.327 62.371 62.100 -0.093 0.000 1.018 692 T CB 0.995 69.818 68.868 -0.076 0.000 1.002 692 T HN 0.811 nan 8.240 nan 0.000 0.532 693 E N -0.419 119.759 120.200 -0.037 0.000 2.401 693 E HA -0.081 4.269 4.350 -0.001 0.000 0.199 693 E C 1.170 177.766 176.600 -0.007 0.000 1.023 693 E CA 0.999 57.394 56.400 -0.008 0.000 0.859 693 E CB -0.838 28.863 29.700 0.002 0.000 0.780 693 E HN 0.887 nan 8.360 nan 0.000 0.523 694 K N 0.209 120.592 120.400 -0.028 0.000 2.440 694 K HA 0.247 4.566 4.320 -0.001 0.000 0.206 694 K C -0.145 176.430 176.600 -0.041 0.000 1.025 694 K CA 0.063 56.338 56.287 -0.021 0.000 1.135 694 K CB 0.366 32.853 32.500 -0.021 0.000 0.856 694 K HN 0.040 nan 8.250 nan 0.000 0.502 695 N N 0.146 118.791 118.700 -0.092 0.000 2.714 695 N HA -0.151 4.588 4.740 -0.001 0.000 0.250 695 N C -0.718 174.695 175.510 -0.163 0.000 1.117 695 N CA 0.638 53.585 53.050 -0.172 0.000 0.719 695 N CB -1.793 36.658 38.487 -0.060 0.000 1.081 695 N HN -0.014 nan 8.380 nan 0.000 0.557 696 V N 1.152 120.982 119.914 -0.140 0.000 2.530 696 V HA 0.237 4.356 4.120 -0.001 0.000 0.282 696 V C 1.015 176.993 176.094 -0.193 0.000 1.048 696 V CA -0.622 61.598 62.300 -0.134 0.000 0.997 696 V CB 1.636 33.403 31.823 -0.092 0.000 0.987 696 V HN 0.280 nan 8.190 nan 0.000 0.477 697 L N 6.267 127.356 121.223 -0.223 0.000 2.292 697 L HA 0.532 4.871 4.340 -0.001 0.000 0.284 697 L C -0.165 176.601 176.870 -0.173 0.000 1.065 697 L CA -0.243 54.425 54.840 -0.287 0.000 0.806 697 L CB 0.687 42.468 42.059 -0.463 0.000 1.175 697 L HN 0.616 nan 8.230 nan 0.000 0.431 698 K N 6.080 126.397 120.400 -0.138 0.000 2.378 698 K HA 0.496 4.815 4.320 -0.001 0.000 0.252 698 K C -1.107 175.475 176.600 -0.029 0.000 0.931 698 K CA -0.723 55.530 56.287 -0.057 0.000 0.794 698 K CB 2.580 35.064 32.500 -0.026 0.000 1.181 698 K HN 0.529 nan 8.250 nan 0.000 0.425 699 I N 1.372 121.955 120.570 0.021 0.000 2.474 699 I HA 0.103 4.272 4.170 -0.001 0.000 0.287 699 I C 0.602 176.849 176.117 0.217 0.000 1.048 699 I CA 0.294 61.615 61.300 0.036 0.000 1.383 699 I CB 1.466 39.459 38.000 -0.011 0.000 1.412 699 I HN 0.570 nan 8.210 nan 0.000 0.531 700 S N 2.621 118.411 115.700 0.151 0.000 2.971 700 S HA 0.292 4.761 4.470 -0.001 0.000 0.320 700 S C -0.859 173.851 174.600 0.184 0.000 1.111 700 S CA -0.448 57.909 58.200 0.262 0.000 0.870 700 S CB 0.977 64.263 63.200 0.144 0.000 1.331 700 S HN 0.770 nan 8.310 nan 0.000 0.635 701 D N 0.373 120.883 120.400 0.183 0.000 3.091 701 D HA -0.183 4.456 4.640 -0.001 0.000 0.215 701 D C -0.417 175.822 176.300 -0.102 0.000 1.214 701 D CA 0.535 54.588 54.000 0.087 0.000 0.870 701 D CB -1.182 39.645 40.800 0.044 0.000 0.874 701 D HN 0.440 nan 8.370 nan 0.000 0.393 702 F N -0.058 119.840 119.950 -0.085 0.000 2.676 702 F HA 0.260 4.786 4.527 -0.001 0.000 0.300 702 F C 2.305 177.988 175.800 -0.196 0.000 1.160 702 F CA 0.233 58.101 58.000 -0.219 0.000 1.401 702 F CB 0.371 39.298 39.000 -0.120 0.000 1.037 702 F HN 0.365 nan 8.300 nan 0.000 0.522 703 G N -0.035 108.753 108.800 -0.021 0.000 2.432 703 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.219 703 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.219 703 G C 1.500 176.401 174.900 0.002 0.000 1.135 703 G CA 0.434 45.553 45.100 0.032 0.000 0.767 703 G HN 0.335 nan 8.290 nan 0.000 0.550 704 M N 1.045 120.586 119.600 -0.099 0.000 2.428 704 M HA 0.196 4.676 4.480 -0.001 0.000 0.239 704 M C 0.420 176.623 176.300 -0.160 0.000 1.121 704 M CA -0.131 55.094 55.300 -0.123 0.000 1.019 704 M CB 0.650 33.158 32.600 -0.153 0.000 1.485 704 M HN -0.044 nan 8.290 nan 0.000 0.484 705 S N 1.234 116.840 115.700 -0.158 0.000 2.592 705 S HA 0.418 4.887 4.470 -0.001 0.000 0.271 705 S C 0.179 174.764 174.600 -0.025 0.000 1.326 705 S CA -0.359 57.780 58.200 -0.102 0.000 1.024 705 S CB 0.725 63.922 63.200 -0.005 0.000 0.921 705 S HN 0.252 nan 8.310 nan 0.000 0.527 706 R N 1.716 122.221 120.500 0.008 0.000 2.673 706 R HA 0.383 4.722 4.340 -0.001 0.000 0.281 706 R C -1.046 175.289 176.300 0.058 0.000 0.991 706 R CA -0.624 55.487 56.100 0.017 0.000 0.896 706 R CB 1.514 31.811 30.300 -0.005 0.000 1.201 706 R HN 0.674 nan 8.270 nan 0.000 0.457 707 E N 2.078 122.307 120.200 0.048 0.000 2.133 707 E HA 0.273 4.622 4.350 -0.001 0.000 0.274 707 E C -0.646 175.981 176.600 0.046 0.000 0.930 707 E CA -0.537 55.899 56.400 0.060 0.000 0.770 707 E CB 1.731 31.460 29.700 0.050 0.000 1.104 707 E HN 0.178 nan 8.360 nan 0.000 0.403 708 E N 1.908 122.139 120.200 0.052 0.000 2.316 708 E HA 0.198 4.547 4.350 -0.001 0.000 0.254 708 E C 0.120 176.743 176.600 0.039 0.000 0.902 708 E CA -0.445 55.982 56.400 0.045 0.000 0.801 708 E CB 1.759 31.492 29.700 0.055 0.000 1.270 708 E HN 0.618 nan 8.360 nan 0.000 0.414 709 A N 2.774 125.612 122.820 0.030 0.000 1.986 709 A HA -0.198 4.121 4.320 -0.001 0.000 0.220 709 A C 1.188 178.786 177.584 0.023 0.000 1.171 709 A CA 1.582 53.633 52.037 0.023 0.000 0.640 709 A CB 0.011 19.022 19.000 0.019 0.000 0.811 709 A HN 0.355 nan 8.150 nan 0.000 0.451 710 D N -2.116 118.300 120.400 0.027 0.000 2.349 710 D HA 0.301 4.940 4.640 -0.001 0.000 0.214 710 D C 1.315 177.634 176.300 0.032 0.000 1.063 710 D CA 0.998 55.013 54.000 0.026 0.000 0.847 710 D CB 0.347 41.161 40.800 0.023 0.000 0.933 710 D HN 0.602 nan 8.370 nan 0.000 0.513 711 G N 0.105 108.929 108.800 0.041 0.000 2.175 711 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.244 711 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.244 711 G C 0.357 175.297 174.900 0.066 0.000 0.982 711 G CA 0.418 45.549 45.100 0.051 0.000 0.641 711 G HN 0.285 nan 8.290 nan 0.000 0.527 715 A N 1.873 124.815 122.820 0.202 0.000 2.546 715 A HA 0.464 4.783 4.320 -0.001 0.000 0.243 715 A C 1.477 179.119 177.584 0.097 0.000 1.063 715 A CA 0.582 52.721 52.037 0.170 0.000 0.757 715 A CB -0.046 19.105 19.000 0.252 0.000 0.991 715 A HN 2.100 nan 8.150 nan 0.000 0.503 716 S N 2.016 117.754 115.700 0.064 0.000 2.489 716 S HA 0.417 4.886 4.470 -0.001 0.000 0.228 716 S C 0.960 175.583 174.600 0.040 0.000 0.995 716 S CA 0.517 58.744 58.200 0.045 0.000 0.934 716 S CB -0.559 62.660 63.200 0.032 0.000 0.771 716 S HN 2.619 nan 8.310 nan 0.000 0.522 717 G N -0.845 107.981 108.800 0.042 0.000 2.841 717 G HA2 0.496 4.455 3.960 -0.001 0.000 0.684 717 G HA3 0.496 4.455 3.960 -0.001 0.000 0.684 717 G C -0.027 174.889 174.900 0.027 0.000 1.273 717 G CA -0.548 44.572 45.100 0.034 0.000 0.811 717 G HN 1.825 nan 8.290 nan 0.000 0.631 718 G N -0.342 108.473 108.800 0.024 0.000 2.612 718 G HA2 0.295 4.254 3.960 -0.001 0.000 0.686 718 G HA3 0.295 4.254 3.960 -0.001 0.000 0.686 718 G C 0.020 174.930 174.900 0.018 0.000 1.274 718 G CA -0.336 44.775 45.100 0.018 0.000 0.849 718 G HN 1.601 nan 8.290 nan 0.000 0.595 719 L N 0.217 121.446 121.223 0.011 0.000 2.506 719 L HA 0.407 4.747 4.340 -0.001 0.000 0.281 719 L C 1.347 178.222 176.870 0.009 0.000 1.228 719 L CA 0.285 55.130 54.840 0.009 0.000 0.850 719 L CB 0.299 42.358 42.059 0.001 0.000 1.110 719 L HN 0.619 nan 8.230 nan 0.000 0.496 720 R N 1.619 122.128 120.500 0.014 0.000 2.795 720 R HA 0.363 4.702 4.340 -0.001 0.000 0.275 720 R C -1.128 175.179 176.300 0.013 0.000 0.981 720 R CA -0.865 55.246 56.100 0.017 0.000 0.917 720 R CB 2.091 32.421 30.300 0.049 0.000 1.202 720 R HN 0.511 nan 8.270 nan 0.000 0.469 721 Q N 2.071 121.872 119.800 0.003 0.000 2.368 721 Q HA 0.376 4.715 4.340 -0.001 0.000 0.256 721 Q C -1.355 174.659 176.000 0.023 0.000 0.980 721 Q CA -0.495 55.309 55.803 0.001 0.000 0.887 721 Q CB 1.531 30.255 28.738 -0.024 0.000 1.221 721 Q HN 0.317 nan 8.270 nan 0.000 0.458 722 V N 6.517 126.456 119.914 0.042 0.000 2.409 722 V HA 0.383 4.502 4.120 -0.001 0.000 0.291 722 V C -2.112 174.038 176.094 0.092 0.000 1.020 722 V CA -1.584 60.763 62.300 0.078 0.000 0.848 722 V CB 1.557 33.425 31.823 0.076 0.000 0.990 722 V HN 0.781 nan 8.190 nan 0.000 0.430 723 P HA 0.190 nan 4.420 nan 0.000 0.252 723 P C 1.006 178.485 177.300 0.298 0.000 1.727 723 P CA 0.004 63.219 63.100 0.193 0.000 1.134 723 P CB 1.005 32.788 31.700 0.138 0.000 1.876 724 V N 3.618 123.654 119.914 0.202 0.000 2.250 724 V HA -0.300 3.819 4.120 -0.001 0.000 0.250 724 V C 2.250 178.415 176.094 0.119 0.000 1.060 724 V CA 2.038 64.406 62.300 0.115 0.000 1.030 724 V CB -0.901 30.941 31.823 0.032 0.000 0.643 724 V HN 0.432 nan 8.190 nan 0.000 0.445 725 K N -1.361 119.130 120.400 0.153 0.000 2.515 725 K HA -0.130 4.190 4.320 -0.001 0.000 0.196 725 K C 1.660 178.224 176.600 -0.060 0.000 1.038 725 K CA 1.060 57.320 56.287 -0.044 0.000 0.967 725 K CB -0.106 32.296 32.500 -0.163 0.000 0.780 725 K HN 0.595 nan 8.250 nan 0.000 0.483 726 W N 1.030 122.457 121.300 0.211 0.000 3.220 726 W HA 0.113 4.773 4.660 -0.001 0.000 0.328 726 W C -0.109 176.606 176.519 0.325 0.000 1.205 726 W CA -0.124 57.405 57.345 0.306 0.000 1.773 726 W CB 0.521 30.128 29.460 0.246 0.000 1.086 726 W HN -0.189 nan 8.180 nan 0.000 0.622 727 T N 1.416 116.159 114.554 0.314 0.000 2.767 727 T HA 0.499 4.848 4.350 -0.001 0.000 0.288 727 T C 0.377 174.813 174.700 -0.440 0.000 0.963 727 T CA -0.360 61.777 62.100 0.061 0.000 1.019 727 T CB 1.955 70.866 68.868 0.072 0.000 0.923 727 T HN -0.025 nan 8.240 nan 0.000 0.468 728 A N 5.349 127.738 122.820 -0.718 0.000 2.531 728 A HA 0.313 4.633 4.320 -0.001 0.000 0.236 728 A C -1.106 175.941 177.584 -0.895 0.000 1.062 728 A CA -0.988 50.266 52.037 -1.305 0.000 0.760 728 A CB -0.163 18.437 19.000 -0.666 0.000 0.995 728 A HN 0.526 nan 8.150 nan 0.000 0.501 729 P HA -0.218 nan 4.420 nan 0.000 0.216 729 P C 1.407 178.396 177.300 -0.520 0.000 1.153 729 P CA 1.716 64.441 63.100 -0.624 0.000 0.858 729 P CB 0.088 31.435 31.700 -0.589 0.000 0.789 730 E N 0.111 120.017 120.200 -0.489 0.000 2.208 730 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 730 E C 1.798 178.193 176.600 -0.342 0.000 0.988 730 E CA 1.519 57.739 56.400 -0.300 0.000 0.828 730 E CB -1.041 28.553 29.700 -0.176 0.000 0.763 730 E HN 0.145 nan 8.360 nan 0.000 0.478 731 A N 1.921 124.455 122.820 -0.477 0.000 1.872 731 A HA 0.021 4.340 4.320 -0.001 0.000 0.214 731 A C 2.348 179.590 177.584 -0.570 0.000 1.187 731 A CA 1.033 52.615 52.037 -0.758 0.000 0.614 731 A CB -0.735 17.733 19.000 -0.887 0.000 0.826 731 A HN 0.291 nan 8.150 nan 0.000 0.442 732 L N 0.510 121.493 121.223 -0.401 0.000 1.976 732 L HA -0.219 4.121 4.340 -0.001 0.000 0.209 732 L C 2.207 178.913 176.870 -0.273 0.000 1.071 732 L CA 2.379 57.062 54.840 -0.261 0.000 0.746 732 L CB -0.382 41.532 42.059 -0.241 0.000 0.890 732 L HN 0.673 nan 8.230 nan 0.000 0.432 733 N N -2.577 115.875 118.700 -0.413 0.000 2.392 733 N HA -0.141 4.599 4.740 -0.001 0.000 0.177 733 N C 0.828 175.978 175.510 -0.599 0.000 1.066 733 N CA 0.941 53.676 53.050 -0.524 0.000 0.895 733 N CB -0.196 37.912 38.487 -0.632 0.000 0.988 733 N HN 0.388 nan 8.380 nan 0.000 0.457 734 Y N -0.757 119.465 120.300 -0.130 0.000 2.500 734 Y HA 0.481 5.031 4.550 -0.001 0.000 0.246 734 Y C 1.521 177.359 175.900 -0.104 0.000 1.146 734 Y CA -0.692 57.348 58.100 -0.099 0.000 1.230 734 Y CB 0.283 38.687 38.460 -0.092 0.000 1.214 734 Y HN 0.141 nan 8.280 nan 0.000 0.526 735 G N 1.480 110.231 108.800 -0.080 0.000 2.179 735 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.257 735 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.257 735 G C 0.406 175.241 174.900 -0.108 0.000 1.010 735 G CA 0.142 45.195 45.100 -0.078 0.000 0.736 735 G HN 0.343 nan 8.290 nan 0.000 0.513 736 R N 0.196 120.578 120.500 -0.197 0.000 2.248 736 R HA 0.468 4.808 4.340 -0.001 0.000 0.337 736 R C -0.586 175.548 176.300 -0.277 0.000 1.106 736 R CA -0.473 55.551 56.100 -0.127 0.000 0.959 736 R CB -0.001 30.266 30.300 -0.055 0.000 1.075 736 R HN 0.262 nan 8.270 nan 0.000 0.480 737 Y N 1.701 122.018 120.300 0.029 0.000 2.323 737 Y HA 0.283 4.832 4.550 -0.001 0.000 0.331 737 Y C 0.554 176.487 175.900 0.055 0.000 1.092 737 Y CA 0.038 58.163 58.100 0.043 0.000 1.150 737 Y CB 1.934 40.423 38.460 0.049 0.000 1.200 737 Y HN 0.620 nan 8.280 nan 0.000 0.472 738 S N -0.729 115.094 115.700 0.205 0.000 2.615 738 S HA 0.238 4.707 4.470 -0.001 0.000 0.269 738 S C 0.450 175.161 174.600 0.185 0.000 1.161 738 S CA -0.531 57.761 58.200 0.154 0.000 0.817 738 S CB 1.313 64.567 63.200 0.090 0.000 1.131 738 S HN 0.516 nan 8.310 nan 0.000 0.467 739 S N 0.123 115.927 115.700 0.173 0.000 2.419 739 S HA -0.152 4.317 4.470 -0.001 0.000 0.235 739 S C 1.319 176.015 174.600 0.160 0.000 1.019 739 S CA 2.151 60.493 58.200 0.237 0.000 0.982 739 S CB -0.755 62.577 63.200 0.220 0.000 0.789 739 S HN 0.728 nan 8.310 nan 0.000 0.490 740 E N 1.025 121.276 120.200 0.084 0.000 2.150 740 E HA -0.073 4.276 4.350 -0.001 0.000 0.193 740 E C 2.413 179.086 176.600 0.120 0.000 0.985 740 E CA 1.343 57.768 56.400 0.042 0.000 0.814 740 E CB -0.262 29.455 29.700 0.027 0.000 0.752 740 E HN 0.704 nan 8.360 nan 0.000 0.466 741 S N 0.669 116.456 115.700 0.144 0.000 2.406 741 S HA -0.131 4.338 4.470 -0.001 0.000 0.228 741 S C 1.431 176.226 174.600 0.325 0.000 1.020 741 S CA 0.955 59.264 58.200 0.181 0.000 0.965 741 S CB -0.143 63.101 63.200 0.073 0.000 0.798 741 S HN 0.036 nan 8.310 nan 0.000 0.488 742 D N 1.570 122.180 120.400 0.350 0.000 2.178 742 D HA -0.021 4.619 4.640 -0.001 0.000 0.201 742 D C 1.976 178.615 176.300 0.566 0.000 0.980 742 D CA 0.724 55.009 54.000 0.475 0.000 0.842 742 D CB -0.410 40.706 40.800 0.528 0.000 0.948 742 D HN 0.325 nan 8.370 nan 0.000 0.472 743 V N 0.603 120.688 119.914 0.285 0.000 2.427 743 V HA -0.171 3.948 4.120 -0.001 0.000 0.248 743 V C 2.115 178.404 176.094 0.326 0.000 1.051 743 V CA 1.004 63.327 62.300 0.039 0.000 1.048 743 V CB -0.342 31.262 31.823 -0.365 0.000 0.666 743 V HN 0.397 nan 8.190 nan 0.000 0.456 744 W N 1.251 122.682 121.300 0.218 0.000 2.335 744 W HA -0.226 4.433 4.660 -0.002 0.000 0.311 744 W C 2.502 179.299 176.519 0.464 0.000 1.213 744 W CA 2.260 59.814 57.345 0.349 0.000 1.274 744 W CB -0.594 29.026 29.460 0.266 0.000 1.148 744 W HN 0.355 nan 8.180 nan 0.000 0.498 745 S N 0.579 116.736 115.700 0.761 0.000 2.382 745 S HA -0.233 4.236 4.470 -0.001 0.000 0.228 745 S C 1.586 176.543 174.600 0.595 0.000 1.027 745 S CA 1.551 60.171 58.200 0.701 0.000 0.991 745 S CB -1.109 62.456 63.200 0.608 0.000 0.823 745 S HN 0.309 nan 8.310 nan 0.000 0.469 746 F N 2.719 122.928 119.950 0.432 0.000 2.102 746 F HA -0.043 4.483 4.527 -0.002 0.000 0.298 746 F C 2.412 178.380 175.800 0.279 0.000 1.105 746 F CA 1.237 59.457 58.000 0.366 0.000 1.239 746 F CB -1.024 38.242 39.000 0.444 0.000 0.991 746 F HN 0.243 nan 8.300 nan 0.000 0.474 747 G N 1.238 110.223 108.800 0.308 0.000 2.556 747 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.220 747 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.220 747 G C 1.617 176.757 174.900 0.399 0.000 1.156 747 G CA 1.433 46.525 45.100 -0.014 0.000 0.766 747 G HN 0.380 nan 8.290 nan 0.000 0.583 748 I N 0.441 121.344 120.570 0.556 0.000 2.252 748 I HA -0.049 4.120 4.170 -0.001 0.000 0.245 748 I C 2.651 179.008 176.117 0.400 0.000 1.102 748 I CA 0.642 62.180 61.300 0.395 0.000 1.385 748 I CB -1.282 36.724 38.000 0.010 0.000 1.064 748 I HN 0.172 nan 8.210 nan 0.000 0.414 749 L N 1.193 122.629 121.223 0.354 0.000 2.043 749 L HA -0.184 4.155 4.340 -0.001 0.000 0.212 749 L C 2.395 179.361 176.870 0.160 0.000 1.075 749 L CA 1.782 56.772 54.840 0.250 0.000 0.752 749 L CB -0.747 41.342 42.059 0.050 0.000 0.891 749 L HN 0.119 nan 8.230 nan 0.000 0.432 750 L N -2.173 119.084 121.223 0.056 0.000 2.079 750 L HA -0.254 4.085 4.340 -0.001 0.000 0.210 750 L C 2.391 179.494 176.870 0.387 0.000 1.081 750 L CA 1.789 56.749 54.840 0.200 0.000 0.752 750 L CB -0.691 41.448 42.059 0.134 0.000 0.896 750 L HN 0.519 nan 8.230 nan 0.000 0.433 751 W N 1.160 122.596 121.300 0.226 0.000 2.388 751 W HA -0.151 4.508 4.660 -0.001 0.000 0.294 751 W C 2.405 179.008 176.519 0.139 0.000 1.212 751 W CA 1.306 58.789 57.345 0.231 0.000 1.271 751 W CB 0.114 29.731 29.460 0.261 0.000 1.126 751 W HN 0.072 nan 8.180 nan 0.000 0.535 752 E N -0.762 119.666 120.200 0.380 0.000 2.106 752 E HA -0.191 4.159 4.350 -0.001 0.000 0.192 752 E C 2.031 178.573 176.600 -0.097 0.000 0.984 752 E CA 1.900 58.406 56.400 0.178 0.000 0.806 752 E CB -0.392 29.478 29.700 0.284 0.000 0.750 752 E HN 0.204 nan 8.360 nan 0.000 0.458 753 T N 0.679 115.191 114.554 -0.070 0.000 2.674 753 T HA -0.123 4.227 4.350 -0.001 0.000 0.265 753 T C 1.380 175.814 174.700 -0.444 0.000 1.039 753 T CA 1.113 63.047 62.100 -0.277 0.000 1.150 753 T CB -0.321 68.436 68.868 -0.185 0.000 0.864 753 T HN 0.092 nan 8.240 nan 0.000 0.427 754 F N 1.370 121.236 119.950 -0.139 0.000 2.780 754 F HA 0.172 4.699 4.527 -0.001 0.000 0.299 754 F C 2.313 177.930 175.800 -0.306 0.000 1.146 754 F CA 0.106 58.001 58.000 -0.175 0.000 1.428 754 F CB -0.204 38.728 39.000 -0.113 0.000 1.115 754 F HN 0.042 nan 8.300 nan 0.000 0.583 755 S N -0.150 115.328 115.700 -0.370 0.000 2.575 755 S HA 0.161 4.630 4.470 -0.001 0.000 0.215 755 S C 0.930 175.336 174.600 -0.324 0.000 0.966 755 S CA -0.088 57.818 58.200 -0.491 0.000 0.911 755 S CB -0.260 62.359 63.200 -0.969 0.000 0.780 755 S HN 0.316 nan 8.310 nan 0.000 0.514 756 L N 0.635 121.684 121.223 -0.289 0.000 3.678 756 L HA -0.270 4.069 4.340 -0.001 0.000 0.425 756 L C 0.925 177.658 176.870 -0.229 0.000 1.240 756 L CA 0.165 54.849 54.840 -0.260 0.000 0.876 756 L CB -2.436 39.498 42.059 -0.209 0.000 1.766 756 L HN 0.515 nan 8.230 nan 0.000 0.917 757 G N -1.666 106.999 108.800 -0.225 0.000 2.132 757 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.228 757 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.228 757 G C 0.446 175.322 174.900 -0.039 0.000 1.000 757 G CA 0.133 45.154 45.100 -0.131 0.000 0.693 757 G HN 1.344 nan 8.290 nan 0.000 0.515 758 A N -0.005 122.769 122.820 -0.076 0.000 2.448 758 A HA 0.640 4.960 4.320 -0.001 0.000 0.239 758 A C 1.058 178.796 177.584 0.257 0.000 1.080 758 A CA 1.004 53.065 52.037 0.040 0.000 0.779 758 A CB 0.312 19.280 19.000 -0.053 0.000 1.026 758 A HN 1.243 nan 8.150 nan 0.000 0.499 759 S N 2.771 118.617 115.700 0.245 0.000 2.528 759 S HA 0.435 4.904 4.470 -0.001 0.000 0.277 759 S C -2.300 172.421 174.600 0.202 0.000 1.297 759 S CA -0.658 57.688 58.200 0.243 0.000 1.052 759 S CB 0.419 63.714 63.200 0.159 0.000 0.917 759 S HN 0.623 nan 8.310 nan 0.000 0.492 760 P HA 0.239 nan 4.420 nan 0.000 0.279 760 P C -0.942 176.129 177.300 -0.383 0.000 1.239 760 P CA -0.386 62.327 63.100 -0.645 0.000 0.789 760 P CB -0.120 31.054 31.700 -0.877 0.000 0.933 761 Y N 0.505 120.505 120.300 -0.500 0.000 3.078 761 Y HA -0.170 4.379 4.550 -0.001 0.000 0.202 761 Y C -0.989 174.781 175.900 -0.217 0.000 1.322 761 Y CA -0.054 57.828 58.100 -0.363 0.000 1.118 761 Y CB -2.482 35.764 38.460 -0.355 0.000 1.343 761 Y HN 0.451 nan 8.280 nan 0.000 0.499 762 P HA -0.142 nan 4.420 nan 0.000 0.222 762 P C 0.697 177.992 177.300 -0.010 0.000 1.147 762 P CA 1.566 64.667 63.100 0.002 0.000 0.790 762 P CB 0.359 32.076 31.700 0.029 0.000 0.780 763 N N -0.612 118.065 118.700 -0.040 0.000 2.203 763 N HA 0.177 4.916 4.740 -0.001 0.000 0.207 763 N C 0.265 175.736 175.510 -0.066 0.000 1.130 763 N CA 0.139 53.161 53.050 -0.047 0.000 0.861 763 N CB 0.613 39.068 38.487 -0.053 0.000 1.005 763 N HN 0.262 nan 8.380 nan 0.000 0.507 764 L N 0.894 122.073 121.223 -0.073 0.000 2.329 764 L HA 0.381 4.720 4.340 -0.001 0.000 0.279 764 L C 0.934 177.764 176.870 -0.066 0.000 1.014 764 L CA -0.732 54.051 54.840 -0.096 0.000 0.814 764 L CB 1.733 43.693 42.059 -0.165 0.000 1.257 764 L HN -0.025 nan 8.230 nan 0.000 0.424 765 S N 1.203 116.868 115.700 -0.059 0.000 2.606 765 S HA 0.092 4.561 4.470 -0.001 0.000 0.257 765 S C 0.906 175.466 174.600 -0.067 0.000 1.327 765 S CA -0.453 57.721 58.200 -0.043 0.000 0.984 765 S CB 0.638 63.819 63.200 -0.033 0.000 0.941 765 S HN 0.638 nan 8.310 nan 0.000 0.576 766 N N 0.686 119.358 118.700 -0.046 0.000 2.120 766 N HA -0.144 4.595 4.740 -0.001 0.000 0.188 766 N C 1.825 177.285 175.510 -0.083 0.000 1.024 766 N CA 1.551 54.564 53.050 -0.062 0.000 0.852 766 N CB -0.687 37.789 38.487 -0.019 0.000 1.003 766 N HN 0.811 nan 8.380 nan 0.000 0.424 767 Q N 0.820 120.584 119.800 -0.059 0.000 2.046 767 Q HA -0.117 4.222 4.340 -0.001 0.000 0.200 767 Q C 1.795 177.758 176.000 -0.061 0.000 0.975 767 Q CA 1.245 57.015 55.803 -0.055 0.000 0.836 767 Q CB 0.051 28.767 28.738 -0.037 0.000 0.896 767 Q HN 0.432 nan 8.270 nan 0.000 0.428 768 Q N -0.701 119.062 119.800 -0.062 0.000 2.124 768 Q HA -0.136 4.204 4.340 -0.001 0.000 0.202 768 Q C 2.010 177.967 176.000 -0.072 0.000 0.977 768 Q CA 1.878 57.648 55.803 -0.056 0.000 0.850 768 Q CB 0.062 28.760 28.738 -0.067 0.000 0.901 768 Q HN 0.413 nan 8.270 nan 0.000 0.429 769 T N 0.631 115.088 114.554 -0.163 0.000 2.708 769 T HA -0.149 4.200 4.350 -0.001 0.000 0.266 769 T C 1.662 176.255 174.700 -0.178 0.000 1.037 769 T CA 1.261 63.183 62.100 -0.297 0.000 1.146 769 T CB -0.180 68.330 68.868 -0.597 0.000 0.865 769 T HN 0.263 nan 8.240 nan 0.000 0.435 770 R N 1.011 121.424 120.500 -0.146 0.000 2.103 770 R HA -0.119 4.221 4.340 -0.001 0.000 0.242 770 R C 2.545 178.813 176.300 -0.054 0.000 1.142 770 R CA 1.615 57.648 56.100 -0.110 0.000 0.960 770 R CB -0.222 30.015 30.300 -0.104 0.000 0.858 770 R HN 0.555 nan 8.270 nan 0.000 0.439 771 E N -0.297 119.890 120.200 -0.022 0.000 2.072 771 E HA -0.163 4.186 4.350 -0.001 0.000 0.190 771 E C 1.651 178.282 176.600 0.052 0.000 0.982 771 E CA 0.955 57.360 56.400 0.009 0.000 0.803 771 E CB -0.150 29.559 29.700 0.015 0.000 0.755 771 E HN 0.222 nan 8.360 nan 0.000 0.453 772 F N 1.224 121.126 119.950 -0.080 0.000 2.102 772 F HA -0.220 4.307 4.527 -0.001 0.000 0.298 772 F C 2.026 177.809 175.800 -0.028 0.000 1.105 772 F CA 1.124 59.092 58.000 -0.054 0.000 1.239 772 F CB -0.277 38.681 39.000 -0.069 0.000 0.991 772 F HN -0.199 nan 8.300 nan 0.000 0.474 773 V N 0.461 120.347 119.914 -0.045 0.000 2.343 773 V HA -0.236 3.883 4.120 -0.001 0.000 0.247 773 V C 2.443 178.528 176.094 -0.015 0.000 1.051 773 V CA 2.030 64.294 62.300 -0.059 0.000 1.036 773 V CB -0.677 31.186 31.823 0.066 0.000 0.654 773 V HN 0.269 nan 8.190 nan 0.000 0.451 774 E N 0.388 120.584 120.200 -0.007 0.000 2.160 774 E HA -0.197 4.152 4.350 -0.001 0.000 0.195 774 E C 2.051 178.587 176.600 -0.106 0.000 0.991 774 E CA 1.076 57.472 56.400 -0.007 0.000 0.810 774 E CB -0.187 29.504 29.700 -0.014 0.000 0.742 774 E HN 0.557 nan 8.360 nan 0.000 0.466 775 K N -0.834 119.493 120.400 -0.121 0.000 2.458 775 K HA 0.081 4.400 4.320 -0.001 0.000 0.194 775 K C 0.875 177.364 176.600 -0.186 0.000 1.024 775 K CA 0.505 56.707 56.287 -0.141 0.000 1.108 775 K CB 0.518 32.956 32.500 -0.105 0.000 0.846 775 K HN 0.210 nan 8.250 nan 0.000 0.518 776 G N 0.918 109.596 108.800 -0.203 0.000 2.176 776 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.232 776 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.232 776 G C 0.359 175.080 174.900 -0.298 0.000 0.986 776 G CA -0.285 44.708 45.100 -0.177 0.000 0.643 776 G HN 0.454 nan 8.290 nan 0.000 0.522 777 G N 0.039 108.442 108.800 -0.662 0.000 2.398 777 G HA2 0.533 4.492 3.960 -0.001 0.000 0.246 777 G HA3 0.533 4.492 3.960 -0.001 0.000 0.246 777 G C 0.078 174.527 174.900 -0.751 0.000 1.289 777 G CA -0.028 44.236 45.100 -1.394 0.000 0.869 777 G HN 0.388 nan 8.290 nan 0.000 0.543 778 R N 1.076 121.437 120.500 -0.233 0.000 2.774 778 R HA 0.334 4.674 4.340 -0.001 0.000 0.272 778 R C -0.276 176.064 176.300 0.067 0.000 1.000 778 R CA -1.078 55.004 56.100 -0.031 0.000 0.906 778 R CB 1.407 31.709 30.300 0.004 0.000 1.227 778 R HN 0.452 nan 8.270 nan 0.000 0.468 779 L N 3.571 124.568 121.223 -0.377 0.000 2.485 779 L HA 0.132 4.471 4.340 -0.001 0.000 0.275 779 L C -1.539 175.402 176.870 0.118 0.000 1.207 779 L CA -1.122 53.434 54.840 -0.473 0.000 0.855 779 L CB 0.063 41.387 42.059 -1.226 0.000 1.114 779 L HN 0.269 nan 8.230 nan 0.000 0.485 780 P HA 0.002 nan 4.420 nan 0.000 0.274 780 P C -0.620 176.812 177.300 0.220 0.000 1.237 780 P CA -0.732 62.500 63.100 0.221 0.000 0.793 780 P CB 0.692 32.474 31.700 0.137 0.000 0.977 781 C N 3.394 122.487 119.300 -0.346 0.000 2.638 781 C HA 0.215 4.674 4.460 -0.001 0.000 0.410 781 C C -1.959 172.875 174.990 -0.260 0.000 1.404 781 C CA -1.019 57.534 59.018 -0.775 0.000 1.651 781 C CB -1.535 25.439 27.740 -1.277 0.000 2.495 781 C HN 0.433 nan 8.230 nan 0.000 0.606 782 P HA 0.146 nan 4.420 nan 0.000 0.269 782 P C -0.570 176.629 177.300 -0.168 0.000 1.209 782 P CA 0.098 63.061 63.100 -0.228 0.000 0.776 782 P CB 0.391 31.870 31.700 -0.368 0.000 0.876 783 E N 2.712 122.833 120.200 -0.132 0.000 2.415 783 E HA 0.008 4.357 4.350 -0.001 0.000 0.263 783 E C 0.269 176.830 176.600 -0.067 0.000 0.995 783 E CA -0.029 56.315 56.400 -0.093 0.000 0.915 783 E CB -0.270 29.385 29.700 -0.074 0.000 0.951 783 E HN 0.414 nan 8.360 nan 0.000 0.449 784 L N 2.362 123.554 121.223 -0.052 0.000 4.884 784 L HA -0.286 4.053 4.340 -0.001 0.000 0.430 784 L C 0.505 177.374 176.870 -0.001 0.000 1.087 784 L CA 0.204 55.034 54.840 -0.016 0.000 1.033 784 L CB -2.336 39.725 42.059 0.004 0.000 2.030 784 L HN 0.684 nan 8.230 nan 0.000 0.762 785 C N 2.334 121.609 119.300 -0.041 0.000 2.638 785 C HA 0.276 4.735 4.460 -0.001 0.000 0.410 785 C C -0.900 174.020 174.990 -0.117 0.000 1.404 785 C CA -1.134 57.827 59.018 -0.095 0.000 1.651 785 C CB -0.279 27.383 27.740 -0.129 0.000 2.495 785 C HN 0.092 nan 8.230 nan 0.000 0.606 786 P HA 0.084 nan 4.420 nan 0.000 0.266 786 P C 0.433 177.704 177.300 -0.049 0.000 1.193 786 P CA 0.344 63.411 63.100 -0.054 0.000 0.770 786 P CB 0.542 32.234 31.700 -0.013 0.000 0.836 787 D N 1.879 122.282 120.400 0.005 0.000 2.117 787 D HA -0.153 4.486 4.640 -0.001 0.000 0.197 787 D C 1.907 178.235 176.300 0.047 0.000 0.987 787 D CA 1.864 55.895 54.000 0.052 0.000 0.829 787 D CB -0.580 40.247 40.800 0.045 0.000 0.961 787 D HN 0.385 nan 8.370 nan 0.000 0.460 788 A N 0.362 123.183 122.820 0.002 0.000 2.015 788 A HA -0.092 4.227 4.320 -0.001 0.000 0.219 788 A C 2.440 179.990 177.584 -0.055 0.000 1.163 788 A CA 0.894 52.918 52.037 -0.021 0.000 0.646 788 A CB -0.451 18.542 19.000 -0.013 0.000 0.806 788 A HN 0.152 nan 8.150 nan 0.000 0.448 789 V N -1.394 118.460 119.914 -0.100 0.000 2.379 789 V HA -0.185 3.934 4.120 -0.001 0.000 0.245 789 V C 2.224 178.264 176.094 -0.090 0.000 1.044 789 V CA 1.896 64.091 62.300 -0.174 0.000 1.036 789 V CB -0.918 30.599 31.823 -0.511 0.000 0.664 789 V HN 0.618 nan 8.190 nan 0.000 0.453 790 F N 1.317 121.158 119.950 -0.182 0.000 2.146 790 F HA -0.089 4.437 4.527 -0.002 0.000 0.298 790 F C 2.545 178.267 175.800 -0.129 0.000 1.096 790 F CA 1.486 59.412 58.000 -0.123 0.000 1.275 790 F CB -0.393 38.573 39.000 -0.058 0.000 1.008 790 F HN -0.047 nan 8.300 nan 0.000 0.480 791 R N -0.274 120.107 120.500 -0.199 0.000 2.103 791 R HA -0.210 4.129 4.340 -0.001 0.000 0.242 791 R C 2.152 178.261 176.300 -0.319 0.000 1.142 791 R CA 1.719 57.650 56.100 -0.281 0.000 0.960 791 R CB -0.941 29.284 30.300 -0.124 0.000 0.858 791 R HN 0.326 nan 8.270 nan 0.000 0.439 792 L N 0.838 121.919 121.223 -0.238 0.000 2.017 792 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 792 L C 2.165 178.816 176.870 -0.365 0.000 1.073 792 L CA 1.708 56.417 54.840 -0.218 0.000 0.745 792 L CB -0.353 41.643 42.059 -0.105 0.000 0.894 792 L HN 0.170 nan 8.230 nan 0.000 0.432 793 M N -0.886 118.426 119.600 -0.480 0.000 2.082 793 M HA -0.291 4.188 4.480 -0.001 0.000 0.258 793 M C 2.131 177.621 176.300 -1.351 0.000 1.069 793 M CA 2.155 56.884 55.300 -0.951 0.000 1.102 793 M CB -0.595 31.447 32.600 -0.931 0.000 1.336 793 M HN 0.322 nan 8.290 nan 0.000 0.404 794 E N -0.057 119.571 120.200 -0.953 0.000 2.085 794 E HA -0.260 4.090 4.350 -0.001 0.000 0.194 794 E C 2.054 178.408 176.600 -0.411 0.000 0.994 794 E CA 1.399 57.432 56.400 -0.612 0.000 0.801 794 E CB -0.219 29.162 29.700 -0.531 0.000 0.743 794 E HN 0.594 nan 8.360 nan 0.000 0.453 795 Q N -0.122 119.452 119.800 -0.377 0.000 2.124 795 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 795 Q C 2.321 178.176 176.000 -0.242 0.000 0.977 795 Q CA 1.410 57.071 55.803 -0.237 0.000 0.850 795 Q CB -0.141 28.482 28.738 -0.190 0.000 0.901 795 Q HN 0.322 nan 8.270 nan 0.000 0.429 796 C N -0.605 118.454 119.300 -0.401 0.000 2.419 796 C HA -0.123 4.336 4.460 -0.001 0.000 0.281 796 C C 1.095 175.913 174.990 -0.287 0.000 1.336 796 C CA 0.161 58.965 59.018 -0.357 0.000 1.770 796 C CB -0.774 26.692 27.740 -0.456 0.000 1.929 796 C HN 0.621 nan 8.230 nan 0.000 0.509 797 W N 1.215 122.297 121.300 -0.362 0.000 3.269 797 W HA 0.554 5.213 4.660 -0.002 0.000 0.413 797 W C 0.744 177.165 176.519 -0.164 0.000 1.057 797 W CA -1.327 55.614 57.345 -0.674 0.000 1.953 797 W CB -1.357 27.540 29.460 -0.938 0.000 1.053 797 W HN 0.215 nan 8.180 nan 0.000 0.753 798 A N 0.361 123.279 122.820 0.163 0.000 2.511 798 A HA -0.020 4.300 4.320 -0.001 0.000 0.242 798 A C 0.814 178.625 177.584 0.378 0.000 1.069 798 A CA -0.007 52.158 52.037 0.213 0.000 0.763 798 A CB 0.325 19.395 19.000 0.116 0.000 1.001 798 A HN 0.380 nan 8.150 nan 0.000 0.498 799 Y N 1.356 121.804 120.300 0.247 0.000 2.145 799 Y HA -0.098 4.451 4.550 -0.001 0.000 0.286 799 Y C 0.850 176.841 175.900 0.152 0.000 1.145 799 Y CA 1.983 60.223 58.100 0.233 0.000 1.148 799 Y CB 0.240 38.778 38.460 0.130 0.000 0.981 799 Y HN 0.614 nan 8.280 nan 0.000 0.507 800 E N 1.499 121.828 120.200 0.215 0.000 2.259 800 E HA 0.070 4.419 4.350 -0.001 0.000 0.281 800 E C -1.642 174.991 176.600 0.055 0.000 1.037 800 E CA -2.272 54.185 56.400 0.094 0.000 0.854 800 E CB 0.728 30.503 29.700 0.126 0.000 1.051 800 E HN 0.225 nan 8.360 nan 0.000 0.409 801 P HA -0.146 nan 4.420 nan 0.000 0.215 801 P C 1.298 178.611 177.300 0.021 0.000 1.153 801 P CA 1.251 64.363 63.100 0.019 0.000 0.853 801 P CB 0.179 31.873 31.700 -0.010 0.000 0.788 802 G N -0.018 108.793 108.800 0.018 0.000 2.499 802 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.221 802 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.221 802 G C 1.523 176.430 174.900 0.012 0.000 1.109 802 G CA 0.604 45.711 45.100 0.013 0.000 0.749 802 G HN 0.261 nan 8.290 nan 0.000 0.568 803 Q N -0.179 119.637 119.800 0.026 0.000 2.392 803 Q HA 0.143 4.482 4.340 -0.001 0.000 0.203 803 Q C 1.043 177.044 176.000 0.002 0.000 0.917 803 Q CA 0.090 55.906 55.803 0.021 0.000 0.939 803 Q CB 0.387 29.153 28.738 0.045 0.000 1.063 803 Q HN 0.483 nan 8.270 nan 0.000 0.516 804 R N 1.876 122.376 120.500 -0.001 0.000 2.531 804 R HA 0.254 4.593 4.340 -0.001 0.000 0.273 804 R C -2.041 174.208 176.300 -0.085 0.000 1.070 804 R CA -1.461 54.616 56.100 -0.039 0.000 1.112 804 R CB -0.132 30.159 30.300 -0.016 0.000 1.049 804 R HN -0.012 nan 8.270 nan 0.000 0.508 805 P HA -0.007 nan 4.420 nan 0.000 0.272 805 P C -0.513 176.665 177.300 -0.204 0.000 1.230 805 P CA -0.389 62.628 63.100 -0.138 0.000 0.788 805 P CB 0.787 32.402 31.700 -0.141 0.000 0.949 806 S N 0.335 115.941 115.700 -0.157 0.000 2.584 806 S HA 0.102 4.572 4.470 -0.001 0.000 0.270 806 S C 1.041 175.504 174.600 -0.229 0.000 1.346 806 S CA -0.257 57.841 58.200 -0.170 0.000 1.018 806 S CB -0.217 62.950 63.200 -0.054 0.000 0.899 806 S HN 0.228 nan 8.310 nan 0.000 0.542 807 F N 1.340 121.235 119.950 -0.092 0.000 2.216 807 F HA -0.041 4.486 4.527 -0.000 0.000 0.300 807 F C 2.874 178.630 175.800 -0.073 0.000 1.085 807 F CA 1.334 59.243 58.000 -0.152 0.000 1.326 807 F CB -1.054 37.843 39.000 -0.172 0.000 1.027 807 F HN 0.599 nan 8.300 nan 0.000 0.497 808 S N -0.629 115.153 115.700 0.136 0.000 2.359 808 S HA -0.190 4.279 4.470 -0.001 0.000 0.224 808 S C 2.191 176.849 174.600 0.098 0.000 1.035 808 S CA 1.921 60.197 58.200 0.126 0.000 1.018 808 S CB -0.567 62.681 63.200 0.080 0.000 0.876 808 S HN 0.381 nan 8.310 nan 0.000 0.448 809 T N 2.306 116.877 114.554 0.028 0.000 2.746 809 T HA -0.007 4.342 4.350 -0.001 0.000 0.267 809 T C 1.741 176.438 174.700 -0.005 0.000 1.039 809 T CA 1.188 63.285 62.100 -0.004 0.000 1.142 809 T CB -0.385 68.459 68.868 -0.040 0.000 0.866 809 T HN 0.283 nan 8.240 nan 0.000 0.444 810 I N -0.163 120.395 120.570 -0.020 0.000 2.179 810 I HA -0.173 3.996 4.170 -0.001 0.000 0.242 810 I C 2.256 178.418 176.117 0.075 0.000 1.088 810 I CA 1.366 62.654 61.300 -0.021 0.000 1.357 810 I CB -0.369 37.538 38.000 -0.154 0.000 1.051 810 I HN 0.194 nan 8.210 nan 0.000 0.409 811 Y N 1.617 121.908 120.300 -0.016 0.000 2.128 811 Y HA -0.347 4.202 4.550 -0.002 0.000 0.284 811 Y C 2.637 178.555 175.900 0.030 0.000 1.154 811 Y CA 2.069 60.181 58.100 0.020 0.000 1.149 811 Y CB -0.580 37.894 38.460 0.022 0.000 0.976 811 Y HN 0.164 nan 8.280 nan 0.000 0.505 812 Q N 0.561 120.305 119.800 -0.093 0.000 2.084 812 Q HA -0.218 4.121 4.340 -0.001 0.000 0.202 812 Q C 2.199 178.124 176.000 -0.126 0.000 0.978 812 Q CA 2.194 57.896 55.803 -0.169 0.000 0.844 812 Q CB -0.413 28.291 28.738 -0.055 0.000 0.898 812 Q HN 0.539 nan 8.270 nan 0.000 0.426 813 E N -0.272 119.892 120.200 -0.060 0.000 2.047 813 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 813 E C 1.842 178.427 176.600 -0.025 0.000 0.987 813 E CA 1.335 57.713 56.400 -0.037 0.000 0.799 813 E CB -0.449 29.237 29.700 -0.024 0.000 0.752 813 E HN 0.499 nan 8.360 nan 0.000 0.449 814 L N 0.182 121.405 121.223 0.000 0.000 2.083 814 L HA -0.223 4.116 4.340 -0.001 0.000 0.209 814 L C 2.701 179.561 176.870 -0.017 0.000 1.083 814 L CA 1.610 56.474 54.840 0.040 0.000 0.752 814 L CB -0.421 41.727 42.059 0.147 0.000 0.899 814 L HN 0.258 nan 8.230 nan 0.000 0.433 815 Q N -0.871 118.844 119.800 -0.141 0.000 2.119 815 Q HA -0.149 4.190 4.340 -0.001 0.000 0.201 815 Q C 2.426 178.381 176.000 -0.076 0.000 0.972 815 Q CA 1.675 57.382 55.803 -0.161 0.000 0.847 815 Q CB -0.036 28.505 28.738 -0.327 0.000 0.903 815 Q HN 0.412 nan 8.270 nan 0.000 0.433 816 S N 0.723 116.381 115.700 -0.070 0.000 2.355 816 S HA -0.097 4.372 4.470 -0.001 0.000 0.222 816 S C 1.954 176.557 174.600 0.004 0.000 1.031 816 S CA 0.852 59.032 58.200 -0.033 0.000 0.993 816 S CB -0.176 63.002 63.200 -0.036 0.000 0.859 816 S HN 0.271 nan 8.310 nan 0.000 0.453 817 I N 1.277 121.856 120.570 0.015 0.000 2.127 817 I HA -0.253 3.917 4.170 -0.001 0.000 0.241 817 I C 2.762 178.939 176.117 0.101 0.000 1.075 817 I CA 1.411 62.745 61.300 0.058 0.000 1.334 817 I CB -0.343 37.685 38.000 0.047 0.000 1.040 817 I HN 0.221 nan 8.210 nan 0.000 0.405 818 R N 1.200 121.740 120.500 0.068 0.000 2.094 818 R HA -0.209 4.130 4.340 -0.001 0.000 0.239 818 R C 2.367 178.721 176.300 0.091 0.000 1.137 818 R CA 1.570 57.716 56.100 0.076 0.000 0.943 818 R CB -0.079 30.252 30.300 0.051 0.000 0.850 818 R HN 0.167 nan 8.270 nan 0.000 0.433 819 K N 0.364 120.794 120.400 0.051 0.000 2.160 819 K HA -0.170 4.150 4.320 -0.001 0.000 0.206 819 K C 2.016 178.647 176.600 0.053 0.000 1.047 819 K CA 1.399 57.710 56.287 0.041 0.000 0.930 819 K CB -0.160 32.348 32.500 0.013 0.000 0.720 819 K HN 0.333 nan 8.250 nan 0.000 0.450 820 R N -0.337 120.200 120.500 0.062 0.000 2.307 820 R HA -0.003 4.336 4.340 -0.001 0.000 0.199 820 R C 0.749 177.070 176.300 0.035 0.000 1.000 820 R CA 0.154 56.278 56.100 0.040 0.000 1.023 820 R CB -0.077 30.237 30.300 0.023 0.000 0.908 820 R HN 0.260 nan 8.270 nan 0.000 0.473 821 H N 0.000 119.080 119.070 0.017 0.000 2.539 821 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 821 H CA 0.000 56.062 56.048 0.024 0.000 1.023 821 H CB 0.000 29.786 29.762 0.040 0.000 1.292 821 H HN 0.000 nan 8.280 nan 0.000 0.496