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 3bkb_1_A DATA FIRST_RESID 449 DATA SEQUENCE PEVQKPLHEQ LWYHGAIPRA EVAELLVHSG DFLVRESQGK QEYVLSVLWD DATA SEQUENCE GLPRHFIIQS LDNLYRLEGE GFPSIPLLID HLLSTQQPLT KKSGVVLHRA DATA SEQUENCE VPKDKWVLNH EDLVLGEQIG RGNFGEVFSG RLRADNTLVA VKSCRETLPP DATA SEQUENCE DLKAKFLQEA RILKQYSHPN IVRLIGVCTQ KQPIYIVMEL VQGGDFLTFL DATA SEQUENCE RTEGARLRVK TLLQMVGDAA AGMEYLESKC CIHRDLAARN CLVTEKNVLK DATA SEQUENCE ISDFGMSREE ADGVYAASGG LRQVPVKWTA PEALNYGRYS SESDVWSFGI DATA SEQUENCE LLWETFSLGA SPYPNLSNQQ TREFVEKGGR LPCPELCPDA VFRLMEQCWA DATA SEQUENCE YEPGQRPSFS TIYQELQSIR KRH 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 449 P HA 0.000 nan 4.420 nan 0.000 0.216 449 P C 0.000 177.292 177.300 -0.013 0.000 1.155 449 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 449 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 450 E N 0.146 120.344 120.200 -0.003 0.000 2.058 450 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 450 E C 1.468 178.071 176.600 0.005 0.000 0.997 450 E CA 1.656 58.054 56.400 -0.004 0.000 0.801 450 E CB -0.242 29.476 29.700 0.030 0.000 0.746 450 E HN 0.289 nan 8.360 nan 0.000 0.450 451 V N 0.560 120.494 119.914 0.032 0.000 2.759 451 V HA -0.203 3.916 4.120 -0.000 0.000 0.256 451 V C 1.974 178.073 176.094 0.010 0.000 1.080 451 V CA 1.717 64.046 62.300 0.048 0.000 1.101 451 V CB -0.497 31.354 31.823 0.046 0.000 0.698 451 V HN 0.291 nan 8.190 nan 0.000 0.477 452 Q N -0.227 119.567 119.800 -0.011 0.000 2.432 452 Q HA 0.035 4.375 4.340 -0.000 0.000 0.205 452 Q C 0.663 176.624 176.000 -0.064 0.000 0.945 452 Q CA 0.303 56.090 55.803 -0.025 0.000 0.924 452 Q CB 0.130 28.857 28.738 -0.017 0.000 1.016 452 Q HN 0.588 nan 8.270 nan 0.000 0.503 453 K N 2.173 122.518 120.400 -0.093 0.000 2.355 453 K HA 0.108 4.427 4.320 -0.000 0.000 0.270 453 K C -2.309 174.150 176.600 -0.236 0.000 1.003 453 K CA -1.502 54.689 56.287 -0.160 0.000 0.957 453 K CB 0.112 32.505 32.500 -0.179 0.000 0.939 453 K HN -0.061 nan 8.250 nan 0.000 0.482 454 P HA -0.090 nan 4.420 nan 0.000 0.270 454 P C 0.647 177.615 177.300 -0.553 0.000 1.223 454 P CA -0.237 62.590 63.100 -0.454 0.000 0.785 454 P CB 0.498 31.768 31.700 -0.716 0.000 0.923 455 L N 2.324 123.232 121.223 -0.524 0.000 2.043 455 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 455 L C 2.482 178.931 176.870 -0.702 0.000 1.075 455 L CA 1.935 56.390 54.840 -0.642 0.000 0.752 455 L CB -1.567 40.045 42.059 -0.744 0.000 0.891 455 L HN 0.526 nan 8.230 nan 0.000 0.432 456 H N -1.662 117.122 119.070 -0.477 0.000 2.545 456 H HA -0.027 4.529 4.556 -0.000 0.000 0.282 456 H C 1.041 176.286 175.328 -0.139 0.000 1.020 456 H CA 1.187 57.072 56.048 -0.272 0.000 1.243 456 H CB -0.185 29.495 29.762 -0.136 0.000 1.377 456 H HN 0.583 nan 8.280 nan 0.000 0.581 457 E N 0.756 120.738 120.200 -0.364 0.000 2.481 457 E HA 0.055 4.405 4.350 -0.000 0.000 0.198 457 E C 0.122 176.542 176.600 -0.300 0.000 1.027 457 E CA -0.303 55.956 56.400 -0.237 0.000 0.900 457 E CB 0.569 30.118 29.700 -0.252 0.000 0.993 457 E HN 0.366 nan 8.360 nan 0.000 0.482 458 Q N 0.911 120.434 119.800 -0.462 0.000 2.332 458 Q HA 0.086 4.426 4.340 -0.000 0.000 0.263 458 Q C 1.361 177.005 176.000 -0.594 0.000 0.979 458 Q CA 0.187 55.553 55.803 -0.728 0.000 0.885 458 Q CB 1.355 29.199 28.738 -1.490 0.000 1.218 458 Q HN 0.295 nan 8.270 nan 0.000 0.405 459 L N 1.407 122.326 121.223 -0.507 0.000 2.131 459 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 459 L C 1.823 178.577 176.870 -0.193 0.000 1.092 459 L CA 1.165 55.845 54.840 -0.266 0.000 0.759 459 L CB -0.339 41.658 42.059 -0.104 0.000 0.903 459 L HN 0.734 nan 8.230 nan 0.000 0.435 460 W N -1.982 119.335 121.300 0.028 0.000 3.316 460 W HA 0.121 4.781 4.660 -0.000 0.000 0.327 460 W C 0.374 177.055 176.519 0.271 0.000 1.232 460 W CA -0.739 56.670 57.345 0.107 0.000 1.805 460 W CB -0.872 28.581 29.460 -0.012 0.000 1.090 460 W HN -0.014 nan 8.180 nan 0.000 0.654 461 Y N 2.784 123.039 120.300 -0.075 0.000 2.383 461 Y HA 0.186 4.736 4.550 -0.001 0.000 0.344 461 Y C 1.026 176.943 175.900 0.029 0.000 0.986 461 Y CA 0.180 58.305 58.100 0.042 0.000 1.175 461 Y CB 0.334 38.666 38.460 -0.212 0.000 1.152 461 Y HN 0.016 nan 8.280 nan 0.000 0.511 462 H N 4.491 123.275 119.070 -0.477 0.000 2.672 462 H HA 0.179 4.735 4.556 -0.001 0.000 0.277 462 H C 1.483 176.534 175.328 -0.461 0.000 1.074 462 H CA 0.236 56.079 56.048 -0.341 0.000 1.173 462 H CB 0.621 30.316 29.762 -0.111 0.000 1.558 462 H HN 1.081 nan 8.280 nan 0.000 0.539 463 G N 1.857 110.102 108.800 -0.925 0.000 2.634 463 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.318 463 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.318 463 G C 1.068 175.896 174.900 -0.121 0.000 1.207 463 G CA 0.737 45.540 45.100 -0.494 0.000 0.987 463 G HN 0.478 nan 8.290 nan 0.000 0.547 464 A N 0.631 123.428 122.820 -0.039 0.000 2.411 464 A HA 0.614 4.934 4.320 -0.000 0.000 0.251 464 A C 1.216 178.805 177.584 0.008 0.000 1.317 464 A CA 0.707 52.741 52.037 -0.006 0.000 0.904 464 A CB -0.951 18.044 19.000 -0.008 0.000 0.993 464 A HN 1.524 nan 8.150 nan 0.000 0.504 465 I N -1.759 118.819 120.570 0.015 0.000 2.710 465 I HA 0.331 4.501 4.170 -0.000 0.000 0.286 465 I C -2.573 173.556 176.117 0.020 0.000 1.181 465 I CA -1.687 59.633 61.300 0.034 0.000 1.430 465 I CB 0.030 38.064 38.000 0.057 0.000 1.367 465 I HN -0.050 nan 8.210 nan 0.000 0.577 466 P HA 0.201 nan 4.420 nan 0.000 0.272 466 P C 0.179 177.487 177.300 0.012 0.000 1.230 466 P CA -0.432 62.677 63.100 0.014 0.000 0.788 466 P CB 0.569 32.287 31.700 0.029 0.000 0.949 467 R N 1.351 121.849 120.500 -0.003 0.000 2.127 467 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 467 R C 1.952 178.277 176.300 0.041 0.000 1.134 467 R CA 1.852 57.956 56.100 0.008 0.000 0.975 467 R CB -0.928 29.355 30.300 -0.028 0.000 0.865 467 R HN 0.538 nan 8.270 nan 0.000 0.447 468 A N 0.977 123.816 122.820 0.032 0.000 1.930 468 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 468 A C 1.822 179.421 177.584 0.025 0.000 1.175 468 A CA 1.351 53.407 52.037 0.033 0.000 0.627 468 A CB -0.158 18.861 19.000 0.032 0.000 0.815 468 A HN 0.158 nan 8.150 nan 0.000 0.443 469 E N -0.456 119.756 120.200 0.020 0.000 2.152 469 E HA -0.040 4.310 4.350 -0.000 0.000 0.192 469 E C 1.981 178.584 176.600 0.005 0.000 0.983 469 E CA 0.908 57.314 56.400 0.011 0.000 0.818 469 E CB -0.359 29.350 29.700 0.015 0.000 0.758 469 E HN 0.321 nan 8.360 nan 0.000 0.467 470 V N 1.006 120.929 119.914 0.017 0.000 2.287 470 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 470 V C 2.245 178.354 176.094 0.025 0.000 1.053 470 V CA 1.949 64.259 62.300 0.017 0.000 1.027 470 V CB -0.913 30.964 31.823 0.090 0.000 0.646 470 V HN 0.354 nan 8.190 nan 0.000 0.447 471 A N -0.416 122.431 122.820 0.046 0.000 1.972 471 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 471 A C 2.283 179.871 177.584 0.007 0.000 1.169 471 A CA 1.938 53.996 52.037 0.035 0.000 0.635 471 A CB -0.476 18.550 19.000 0.044 0.000 0.810 471 A HN 0.524 nan 8.150 nan 0.000 0.446 472 E N -0.503 119.698 120.200 0.001 0.000 2.106 472 E HA -0.055 4.295 4.350 -0.000 0.000 0.192 472 E C 1.973 178.561 176.600 -0.020 0.000 0.984 472 E CA 1.133 57.526 56.400 -0.010 0.000 0.806 472 E CB -0.421 29.273 29.700 -0.009 0.000 0.750 472 E HN 0.734 nan 8.360 nan 0.000 0.458 473 L N -0.519 120.689 121.223 -0.025 0.000 2.270 473 L HA 0.100 4.440 4.340 -0.000 0.000 0.210 473 L C 0.376 177.224 176.870 -0.038 0.000 1.104 473 L CA 0.104 54.923 54.840 -0.035 0.000 0.804 473 L CB 0.061 42.072 42.059 -0.080 0.000 0.937 473 L HN 0.190 nan 8.230 nan 0.000 0.450 474 L N 0.022 121.228 121.223 -0.029 0.000 2.282 474 L HA 0.128 4.468 4.340 -0.000 0.000 0.287 474 L C 0.730 177.574 176.870 -0.043 0.000 1.075 474 L CA 0.406 55.240 54.840 -0.011 0.000 0.839 474 L CB 0.974 43.046 42.059 0.021 0.000 1.219 474 L HN -0.190 nan 8.230 nan 0.000 0.434 475 V N 2.115 121.970 119.914 -0.098 0.000 2.690 475 V HA 0.109 4.228 4.120 -0.000 0.000 0.240 475 V C 0.425 176.307 176.094 -0.355 0.000 1.078 475 V CA 0.372 62.507 62.300 -0.275 0.000 1.102 475 V CB -0.167 31.387 31.823 -0.449 0.000 0.800 475 V HN 0.708 nan 8.190 nan 0.000 0.479 476 H N -0.654 118.434 119.070 0.030 0.000 2.533 476 H HA 0.498 5.054 4.556 0.001 0.000 0.343 476 H C 0.303 175.650 175.328 0.031 0.000 1.160 476 H CA -0.159 55.899 56.048 0.018 0.000 1.218 476 H CB 1.246 31.025 29.762 0.028 0.000 1.566 476 H HN 0.168 nan 8.280 nan 0.000 0.522 477 S N 1.234 116.993 115.700 0.097 0.000 2.593 477 S HA 0.171 4.641 4.470 -0.000 0.000 0.300 477 S C 1.450 176.146 174.600 0.161 0.000 1.267 477 S CA 1.012 59.228 58.200 0.027 0.000 1.065 477 S CB -0.662 62.418 63.200 -0.200 0.000 0.807 477 S HN 1.069 nan 8.310 nan 0.000 0.499 478 G N 3.996 112.996 108.800 0.334 0.000 2.199 478 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.254 478 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.254 478 G C -0.244 174.897 174.900 0.400 0.000 0.982 478 G CA 0.156 45.504 45.100 0.413 0.000 0.632 478 G HN 0.737 nan 8.290 nan 0.000 0.529 479 D N 0.676 121.261 120.400 0.309 0.000 2.455 479 D HA 0.536 5.175 4.640 -0.000 0.000 0.241 479 D C 0.451 176.909 176.300 0.262 0.000 1.138 479 D CA 0.847 54.985 54.000 0.229 0.000 0.877 479 D CB 0.316 41.201 40.800 0.141 0.000 1.187 479 D HN 0.616 nan 8.370 nan 0.000 0.451 480 F N 0.475 120.462 119.950 0.060 0.000 2.662 480 F HA 0.710 5.236 4.527 -0.001 0.000 0.312 480 F C -1.936 173.894 175.800 0.049 0.000 1.113 480 F CA -1.357 56.664 58.000 0.037 0.000 0.951 480 F CB 0.811 39.804 39.000 -0.011 0.000 1.344 480 F HN 0.152 nan 8.300 nan 0.000 0.462 481 L N 0.267 121.611 121.223 0.202 0.000 2.479 481 L HA 0.935 5.275 4.340 -0.000 0.000 0.255 481 L C -1.791 175.324 176.870 0.410 0.000 1.026 481 L CA -1.256 53.717 54.840 0.220 0.000 0.842 481 L CB 1.489 43.523 42.059 -0.042 0.000 1.444 481 L HN 0.603 nan 8.230 nan 0.000 0.409 482 V N 1.053 121.292 119.914 0.543 0.000 2.581 482 V HA 0.901 5.020 4.120 -0.000 0.000 0.303 482 V C -0.092 176.259 176.094 0.428 0.000 1.041 482 V CA -0.384 62.240 62.300 0.541 0.000 0.907 482 V CB 1.610 33.865 31.823 0.721 0.000 0.994 482 V HN 1.059 nan 8.190 nan 0.000 0.442 483 R N 2.105 122.833 120.500 0.381 0.000 2.766 483 R HA 0.640 4.979 4.340 -0.000 0.000 0.270 483 R C -1.200 175.344 176.300 0.407 0.000 1.035 483 R CA -0.944 55.276 56.100 0.200 0.000 0.911 483 R CB 2.149 32.511 30.300 0.104 0.000 1.243 483 R HN 0.611 nan 8.270 nan 0.000 0.460 484 E N 1.185 121.549 120.200 0.274 0.000 2.175 484 E HA 0.155 4.505 4.350 -0.000 0.000 0.278 484 E C -1.112 175.528 176.600 0.067 0.000 0.969 484 E CA -0.548 55.972 56.400 0.200 0.000 0.796 484 E CB 1.780 31.592 29.700 0.188 0.000 1.104 484 E HN 0.520 nan 8.360 nan 0.000 0.395 485 S N 3.094 118.807 115.700 0.021 0.000 2.422 485 S HA 0.128 4.598 4.470 -0.000 0.000 0.283 485 S C 1.108 175.689 174.600 -0.032 0.000 1.163 485 S CA 0.587 58.781 58.200 -0.009 0.000 1.054 485 S CB 1.029 64.223 63.200 -0.010 0.000 0.967 485 S HN 0.675 nan 8.310 nan 0.000 0.499 486 Q N 4.890 124.673 119.800 -0.029 0.000 2.050 486 Q HA -0.003 4.337 4.340 -0.000 0.000 0.202 486 Q C 2.196 178.175 176.000 -0.037 0.000 0.980 486 Q CA 2.182 57.964 55.803 -0.035 0.000 0.840 486 Q CB -1.721 26.997 28.738 -0.034 0.000 0.898 486 Q HN 0.998 nan 8.270 nan 0.000 0.424 487 G N 0.686 109.466 108.800 -0.034 0.000 2.666 487 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.215 487 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.215 487 G C 1.890 176.772 174.900 -0.030 0.000 1.294 487 G CA 2.721 47.803 45.100 -0.030 0.000 0.811 487 G HN 0.945 nan 8.290 nan 0.000 0.594 488 K N -0.781 119.602 120.400 -0.028 0.000 2.519 488 K HA 0.333 4.652 4.320 -0.000 0.000 0.196 488 K C 1.635 178.215 176.600 -0.033 0.000 1.041 488 K CA 2.350 58.623 56.287 -0.023 0.000 0.954 488 K CB -1.397 31.095 32.500 -0.013 0.000 0.774 488 K HN 1.841 nan 8.250 nan 0.000 0.480 489 Q N -1.937 117.832 119.800 -0.051 0.000 2.431 489 Q HA 0.084 4.424 4.340 -0.000 0.000 0.344 489 Q C 0.175 176.110 176.000 -0.109 0.000 1.384 489 Q CA 2.476 58.229 55.803 -0.083 0.000 0.984 489 Q CB -2.818 25.883 28.738 -0.061 0.000 1.204 489 Q HN 2.063 nan 8.270 nan 0.000 0.392 490 E N -0.972 119.157 120.200 -0.119 0.000 2.393 490 E HA 0.770 5.120 4.350 -0.000 0.000 0.273 490 E C -0.735 175.778 176.600 -0.145 0.000 0.918 490 E CA -0.559 55.776 56.400 -0.108 0.000 0.773 490 E CB 0.867 30.577 29.700 0.017 0.000 1.275 490 E HN 0.983 nan 8.360 nan 0.000 0.451 491 Y N -0.384 120.014 120.300 0.164 0.000 2.304 491 Y HA 0.516 5.066 4.550 -0.000 0.000 0.327 491 Y C 0.470 176.484 175.900 0.190 0.000 1.209 491 Y CA -0.479 57.736 58.100 0.193 0.000 1.299 491 Y CB 1.656 40.230 38.460 0.191 0.000 1.249 491 Y HN 0.413 nan 8.280 nan 0.000 0.519 492 V N 4.068 124.213 119.914 0.385 0.000 2.638 492 V HA 0.298 4.417 4.120 -0.000 0.000 0.306 492 V C -1.167 175.128 176.094 0.334 0.000 1.052 492 V CA -0.930 61.553 62.300 0.306 0.000 0.885 492 V CB 2.051 34.012 31.823 0.231 0.000 0.999 492 V HN 0.495 nan 8.190 nan 0.000 0.424 493 L N 4.561 125.977 121.223 0.320 0.000 2.265 493 L HA 0.660 5.000 4.340 -0.000 0.000 0.289 493 L C 0.050 177.128 176.870 0.345 0.000 1.033 493 L CA 0.568 55.585 54.840 0.295 0.000 0.814 493 L CB 1.373 43.531 42.059 0.165 0.000 1.203 493 L HN 0.645 nan 8.230 nan 0.000 0.423 494 S N 4.266 120.158 115.700 0.321 0.000 2.437 494 S HA 0.812 5.281 4.470 -0.000 0.000 0.305 494 S C -0.746 173.989 174.600 0.226 0.000 1.109 494 S CA -0.577 57.780 58.200 0.262 0.000 1.099 494 S CB 1.463 64.846 63.200 0.305 0.000 1.004 494 S HN 0.443 nan 8.310 nan 0.000 0.475 495 V N 3.683 123.704 119.914 0.179 0.000 2.686 495 V HA 0.414 4.534 4.120 -0.000 0.000 0.306 495 V C -0.593 175.618 176.094 0.195 0.000 1.065 495 V CA -0.893 61.539 62.300 0.220 0.000 0.894 495 V CB 1.811 33.752 31.823 0.198 0.000 1.004 495 V HN 0.726 nan 8.190 nan 0.000 0.424 496 L N 4.865 126.216 121.223 0.212 0.000 2.360 496 L HA 0.418 4.758 4.340 -0.000 0.000 0.276 496 L C -0.773 176.306 176.870 0.349 0.000 1.121 496 L CA 0.619 55.575 54.840 0.194 0.000 0.845 496 L CB 0.219 42.352 42.059 0.123 0.000 1.143 496 L HN 0.787 nan 8.230 nan 0.000 0.452 497 W N 6.080 127.399 121.300 0.031 0.000 3.274 497 W HA 0.179 4.839 4.660 -0.000 0.000 0.327 497 W C -0.562 175.969 176.519 0.019 0.000 1.172 497 W CA -0.714 56.651 57.345 0.034 0.000 1.217 497 W CB 1.764 31.259 29.460 0.059 0.000 1.376 497 W HN 0.576 nan 8.180 nan 0.000 0.507 498 D N 3.212 123.411 120.400 -0.334 0.000 2.702 498 D HA -0.181 4.459 4.640 -0.000 0.000 0.233 498 D C 1.148 177.408 176.300 -0.067 0.000 1.164 498 D CA 2.376 56.262 54.000 -0.190 0.000 0.638 498 D CB -1.230 39.530 40.800 -0.067 0.000 1.041 498 D HN 0.952 nan 8.370 nan 0.000 0.422 499 G N -1.894 106.869 108.800 -0.062 0.000 2.179 499 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.260 499 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.260 499 G C 0.053 174.954 174.900 0.003 0.000 0.977 499 G CA 0.512 45.594 45.100 -0.029 0.000 0.641 499 G HN 0.415 nan 8.290 nan 0.000 0.533 500 L N 0.056 121.297 121.223 0.030 0.000 2.388 500 L HA 0.543 4.883 4.340 -0.000 0.000 0.264 500 L C -2.381 174.506 176.870 0.029 0.000 0.998 500 L CA -2.259 52.599 54.840 0.030 0.000 0.817 500 L CB 1.666 43.743 42.059 0.030 0.000 1.338 500 L HN -0.197 nan 8.230 nan 0.000 0.414 501 P HA 0.195 nan 4.420 nan 0.000 0.268 501 P C -0.740 176.380 177.300 -0.300 0.000 1.204 501 P CA -0.186 62.841 63.100 -0.122 0.000 0.768 501 P CB 0.461 32.100 31.700 -0.102 0.000 0.842 502 R N 2.857 123.181 120.500 -0.294 0.000 2.494 502 R HA 0.423 4.763 4.340 -0.000 0.000 0.305 502 R C -0.180 175.853 176.300 -0.445 0.000 0.959 502 R CA -0.480 55.422 56.100 -0.330 0.000 0.864 502 R CB 0.938 31.215 30.300 -0.037 0.000 1.159 502 R HN 0.608 nan 8.270 nan 0.000 0.446 503 H N 3.312 122.273 119.070 -0.183 0.000 2.541 503 H HA 0.363 4.919 4.556 -0.000 0.000 0.316 503 H C -0.535 174.617 175.328 -0.295 0.000 1.043 503 H CA -0.389 55.600 56.048 -0.099 0.000 1.232 503 H CB 0.935 30.672 29.762 -0.041 0.000 1.406 503 H HN 0.321 nan 8.280 nan 0.000 0.469 504 F N 2.688 122.718 119.950 0.133 0.000 2.426 504 F HA 0.327 4.853 4.527 -0.000 0.000 0.348 504 F C 0.796 176.665 175.800 0.114 0.000 1.124 504 F CA -0.702 57.351 58.000 0.087 0.000 1.008 504 F CB 1.243 40.262 39.000 0.031 0.000 1.139 504 F HN 0.334 nan 8.300 nan 0.000 0.452 505 I N 4.838 125.547 120.570 0.232 0.000 2.533 505 I HA 0.090 4.260 4.170 -0.000 0.000 0.284 505 I C 0.057 176.311 176.117 0.228 0.000 1.109 505 I CA 0.013 61.432 61.300 0.199 0.000 1.412 505 I CB 0.477 38.556 38.000 0.131 0.000 1.396 505 I HN 0.422 nan 8.210 nan 0.000 0.543 506 I N 7.105 127.828 120.570 0.255 0.000 2.379 506 I HA 0.051 4.221 4.170 -0.000 0.000 0.290 506 I C 0.379 176.657 176.117 0.268 0.000 1.063 506 I CA -0.490 60.972 61.300 0.270 0.000 1.351 506 I CB 0.251 38.438 38.000 0.311 0.000 1.410 506 I HN 0.509 nan 8.210 nan 0.000 0.505 507 Q N 4.332 124.257 119.800 0.208 0.000 2.340 507 Q HA 0.312 4.651 4.340 -0.000 0.000 0.249 507 Q C -0.213 175.867 176.000 0.135 0.000 0.957 507 Q CA -0.011 55.880 55.803 0.147 0.000 0.882 507 Q CB 1.795 30.589 28.738 0.093 0.000 1.235 507 Q HN 0.651 nan 8.270 nan 0.000 0.439 508 S N 1.405 117.130 115.700 0.041 0.000 2.538 508 S HA 0.738 5.208 4.470 -0.000 0.000 0.288 508 S C -1.704 172.825 174.600 -0.120 0.000 1.108 508 S CA -0.667 57.449 58.200 -0.141 0.000 0.971 508 S CB 0.894 63.948 63.200 -0.244 0.000 1.041 508 S HN 0.411 nan 8.310 nan 0.000 0.483 509 L N 3.515 124.639 121.223 -0.166 0.000 2.513 509 L HA 0.525 4.865 4.340 -0.000 0.000 0.261 509 L C -0.872 175.920 176.870 -0.130 0.000 0.945 509 L CA 0.156 54.929 54.840 -0.112 0.000 0.848 509 L CB 1.804 43.820 42.059 -0.071 0.000 1.334 509 L HN 0.822 nan 8.230 nan 0.000 0.407 510 D N 3.575 123.916 120.400 -0.097 0.000 2.811 510 D HA -0.217 4.422 4.640 -0.000 0.000 0.231 510 D C -0.043 176.193 176.300 -0.106 0.000 1.157 510 D CA 1.286 55.236 54.000 -0.084 0.000 0.716 510 D CB -0.608 40.148 40.800 -0.072 0.000 1.077 510 D HN 0.826 nan 8.370 nan 0.000 0.428 511 N N -1.534 117.076 118.700 -0.151 0.000 2.714 511 N HA -0.229 4.510 4.740 -0.000 0.000 0.250 511 N C -0.227 175.135 175.510 -0.247 0.000 1.117 511 N CA 0.912 53.849 53.050 -0.189 0.000 0.719 511 N CB -1.246 37.203 38.487 -0.063 0.000 1.081 511 N HN 0.524 nan 8.380 nan 0.000 0.557 512 L N 0.371 121.409 121.223 -0.307 0.000 2.341 512 L HA 0.467 4.806 4.340 -0.000 0.000 0.278 512 L C -0.182 176.488 176.870 -0.334 0.000 1.005 512 L CA -0.869 53.832 54.840 -0.232 0.000 0.818 512 L CB 1.056 43.033 42.059 -0.137 0.000 1.259 512 L HN -0.075 nan 8.230 nan 0.000 0.418 513 Y N 2.583 122.932 120.300 0.082 0.000 2.361 513 Y HA 0.705 5.255 4.550 -0.000 0.000 0.332 513 Y C 0.209 176.187 175.900 0.131 0.000 1.101 513 Y CA -0.638 57.530 58.100 0.113 0.000 1.137 513 Y CB 1.534 40.072 38.460 0.131 0.000 1.207 513 Y HN 0.520 nan 8.280 nan 0.000 0.463 514 R N 1.794 122.439 120.500 0.242 0.000 2.712 514 R HA 0.585 4.924 4.340 -0.000 0.000 0.272 514 R C -1.529 174.856 176.300 0.142 0.000 1.032 514 R CA -0.835 55.364 56.100 0.166 0.000 0.874 514 R CB 1.233 31.572 30.300 0.065 0.000 1.256 514 R HN 0.673 nan 8.270 nan 0.000 0.468 515 L N -0.164 121.122 121.223 0.105 0.000 3.058 515 L HA 0.352 4.692 4.340 -0.000 0.000 0.179 515 L C 1.029 177.937 176.870 0.063 0.000 1.400 515 L CA 0.040 54.929 54.840 0.082 0.000 1.241 515 L CB 0.109 42.183 42.059 0.026 0.000 1.515 515 L HN 0.715 nan 8.230 nan 0.000 0.724 516 E N -0.488 119.736 120.200 0.041 0.000 2.660 516 E HA 0.227 4.577 4.350 -0.000 0.000 0.216 516 E C 0.181 176.794 176.600 0.021 0.000 0.986 516 E CA -0.082 56.336 56.400 0.030 0.000 1.037 516 E CB 1.301 31.017 29.700 0.027 0.000 1.041 516 E HN 0.513 nan 8.360 nan 0.000 0.480 517 G N 0.524 109.342 108.800 0.031 0.000 3.291 517 G HA2 0.227 4.187 3.960 -0.000 0.000 0.173 517 G HA3 0.227 4.187 3.960 -0.000 0.000 0.173 517 G C -0.534 174.358 174.900 -0.014 0.000 1.099 517 G CA -0.565 44.551 45.100 0.028 0.000 0.794 517 G HN -0.012 nan 8.290 nan 0.000 0.651 518 E N -0.254 119.919 120.200 -0.045 0.000 2.404 518 E HA 0.420 4.770 4.350 -0.000 0.000 0.261 518 E C 0.138 176.556 176.600 -0.303 0.000 1.074 518 E CA 0.113 56.365 56.400 -0.247 0.000 0.917 518 E CB 0.982 30.407 29.700 -0.458 0.000 0.965 518 E HN 0.466 nan 8.360 nan 0.000 0.433 519 G N 1.371 109.884 108.800 -0.479 0.000 2.441 519 G HA2 0.588 4.548 3.960 -0.000 0.000 0.334 519 G HA3 0.588 4.548 3.960 -0.000 0.000 0.334 519 G C -1.273 173.170 174.900 -0.761 0.000 1.161 519 G CA -0.463 44.417 45.100 -0.367 0.000 0.935 519 G HN 0.298 nan 8.290 nan 0.000 0.488 520 F N 0.132 120.090 119.950 0.013 0.000 2.588 520 F HA 0.425 4.952 4.527 -0.000 0.000 0.310 520 F C -1.679 174.200 175.800 0.132 0.000 1.082 520 F CA -2.021 56.004 58.000 0.041 0.000 0.929 520 F CB 3.066 42.087 39.000 0.035 0.000 1.254 520 F HN 0.269 nan 8.300 nan 0.000 0.455 521 P HA 0.009 nan 4.420 nan 0.000 0.242 521 P C -0.225 177.277 177.300 0.335 0.000 1.197 521 P CA 0.643 63.880 63.100 0.228 0.000 0.765 521 P CB 0.311 32.088 31.700 0.128 0.000 0.936 522 S N -2.062 113.831 115.700 0.322 0.000 2.556 522 S HA 0.408 4.877 4.470 -0.000 0.000 0.271 522 S C 0.724 175.315 174.600 -0.014 0.000 1.135 522 S CA -0.795 57.472 58.200 0.113 0.000 0.858 522 S CB 0.647 63.865 63.200 0.030 0.000 1.114 522 S HN -0.193 nan 8.310 nan 0.000 0.468 523 I N 1.068 121.429 120.570 -0.348 0.000 2.226 523 I HA -0.010 4.160 4.170 -0.000 0.000 0.245 523 I C -0.977 175.147 176.117 0.012 0.000 1.100 523 I CA 0.743 61.911 61.300 -0.220 0.000 1.374 523 I CB -1.148 36.634 38.000 -0.363 0.000 1.057 523 I HN 0.515 nan 8.210 nan 0.000 0.413 524 P HA -0.171 nan 4.420 nan 0.000 0.216 524 P C 1.902 179.221 177.300 0.031 0.000 1.150 524 P CA 1.443 64.691 63.100 0.247 0.000 0.837 524 P CB 0.020 31.840 31.700 0.200 0.000 0.786 525 L N -1.661 119.543 121.223 -0.032 0.000 2.046 525 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 525 L C 2.366 178.911 176.870 -0.542 0.000 1.077 525 L CA 0.974 55.715 54.840 -0.165 0.000 0.747 525 L CB -1.049 41.016 42.059 0.010 0.000 0.896 525 L HN -0.001 nan 8.230 nan 0.000 0.432 526 L N -0.093 120.873 121.223 -0.428 0.000 2.012 526 L HA -0.243 4.096 4.340 -0.000 0.000 0.210 526 L C 2.393 179.038 176.870 -0.375 0.000 1.073 526 L CA 1.864 56.416 54.840 -0.479 0.000 0.748 526 L CB -0.501 41.550 42.059 -0.014 0.000 0.891 526 L HN 0.082 nan 8.230 nan 0.000 0.431 527 I N -0.121 120.261 120.570 -0.313 0.000 2.226 527 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 527 I C 2.352 178.249 176.117 -0.367 0.000 1.100 527 I CA 1.794 62.840 61.300 -0.424 0.000 1.374 527 I CB -1.447 36.183 38.000 -0.617 0.000 1.057 527 I HN 0.430 nan 8.210 nan 0.000 0.413 528 D N -0.090 120.149 120.400 -0.267 0.000 2.117 528 D HA -0.282 4.357 4.640 -0.000 0.000 0.197 528 D C 2.280 178.452 176.300 -0.214 0.000 0.987 528 D CA 1.522 55.406 54.000 -0.195 0.000 0.829 528 D CB -0.026 40.700 40.800 -0.123 0.000 0.961 528 D HN 0.404 nan 8.370 nan 0.000 0.460 529 H N -0.249 118.569 119.070 -0.420 0.000 2.319 529 H HA -0.064 4.492 4.556 0.000 0.000 0.299 529 H C 2.010 177.190 175.328 -0.246 0.000 1.092 529 H CA 1.860 57.690 56.048 -0.363 0.000 1.302 529 H CB -0.401 28.988 29.762 -0.622 0.000 1.373 529 H HN 0.210 nan 8.280 nan 0.000 0.497 530 L N -0.810 120.199 121.223 -0.356 0.000 2.056 530 L HA -0.114 4.225 4.340 -0.000 0.000 0.207 530 L C 2.367 179.018 176.870 -0.365 0.000 1.078 530 L CA 0.571 55.172 54.840 -0.398 0.000 0.749 530 L CB -0.329 41.506 42.059 -0.374 0.000 0.901 530 L HN 0.290 nan 8.230 nan 0.000 0.433 531 L N -0.196 120.825 121.223 -0.337 0.000 2.027 531 L HA -0.167 4.173 4.340 -0.000 0.000 0.206 531 L C 2.846 179.606 176.870 -0.182 0.000 1.074 531 L CA 2.220 56.912 54.840 -0.247 0.000 0.745 531 L CB -0.714 41.219 42.059 -0.210 0.000 0.898 531 L HN 0.370 nan 8.230 nan 0.000 0.433 532 S N -2.401 113.189 115.700 -0.183 0.000 2.406 532 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 532 S C 1.811 176.325 174.600 -0.143 0.000 1.020 532 S CA 1.263 59.384 58.200 -0.133 0.000 0.965 532 S CB -1.060 62.081 63.200 -0.098 0.000 0.798 532 S HN 0.615 nan 8.310 nan 0.000 0.488 533 T N -2.374 112.041 114.554 -0.231 0.000 3.057 533 T HA 0.162 4.511 4.350 -0.000 0.000 0.254 533 T C 0.664 175.259 174.700 -0.175 0.000 1.094 533 T CA 0.334 62.303 62.100 -0.218 0.000 1.088 533 T CB -0.373 68.281 68.868 -0.356 0.000 0.934 533 T HN 0.246 nan 8.240 nan 0.000 0.497 534 Q N 0.666 120.356 119.800 -0.183 0.000 2.480 534 Q HA -0.173 4.167 4.340 -0.000 0.000 0.265 534 Q C -0.527 175.385 176.000 -0.148 0.000 1.072 534 Q CA 0.647 56.370 55.803 -0.134 0.000 1.018 534 Q CB -2.092 26.610 28.738 -0.060 0.000 1.433 534 Q HN 0.766 nan 8.270 nan 0.000 0.513 535 Q N 1.309 120.986 119.800 -0.206 0.000 2.332 535 Q HA 0.210 4.550 4.340 -0.000 0.000 0.263 535 Q C -1.938 173.941 176.000 -0.203 0.000 0.979 535 Q CA -1.399 54.299 55.803 -0.176 0.000 0.885 535 Q CB 0.477 29.111 28.738 -0.173 0.000 1.218 535 Q HN 0.052 nan 8.270 nan 0.000 0.405 536 P HA -0.064 nan 4.420 nan 0.000 0.269 536 P C 0.446 177.578 177.300 -0.281 0.000 1.209 536 P CA 0.243 63.191 63.100 -0.254 0.000 0.776 536 P CB 0.665 32.248 31.700 -0.194 0.000 0.876 537 L N 0.517 121.480 121.223 -0.434 0.000 2.083 537 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 537 L C 1.352 178.033 176.870 -0.315 0.000 1.083 537 L CA 1.799 56.333 54.840 -0.511 0.000 0.752 537 L CB -0.885 40.535 42.059 -1.064 0.000 0.899 537 L HN 0.543 nan 8.230 nan 0.000 0.433 538 T N -5.106 109.311 114.554 -0.228 0.000 2.900 538 T HA 0.214 4.564 4.350 -0.000 0.000 0.303 538 T C 0.372 175.035 174.700 -0.062 0.000 1.142 538 T CA -0.865 61.197 62.100 -0.064 0.000 1.007 538 T CB 2.793 71.700 68.868 0.065 0.000 1.156 538 T HN -0.063 nan 8.240 nan 0.000 0.490 539 K N 1.074 121.457 120.400 -0.028 0.000 2.032 539 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 539 K C 2.133 178.729 176.600 -0.006 0.000 1.048 539 K CA 1.561 57.836 56.287 -0.020 0.000 0.927 539 K CB -0.158 32.339 32.500 -0.005 0.000 0.712 539 K HN 0.670 nan 8.250 nan 0.000 0.441 540 K N 0.285 120.694 120.400 0.014 0.000 2.063 540 K HA -0.152 4.167 4.320 -0.000 0.000 0.208 540 K C 2.115 178.735 176.600 0.033 0.000 1.048 540 K CA 2.017 58.321 56.287 0.028 0.000 0.928 540 K CB -0.120 32.404 32.500 0.040 0.000 0.713 540 K HN 0.318 nan 8.250 nan 0.000 0.442 541 S N -1.393 114.326 115.700 0.032 0.000 2.425 541 S HA 0.072 4.542 4.470 -0.000 0.000 0.225 541 S C 1.564 176.117 174.600 -0.079 0.000 1.024 541 S CA 0.787 59.003 58.200 0.026 0.000 0.951 541 S CB 0.047 63.331 63.200 0.141 0.000 0.796 541 S HN 0.543 nan 8.310 nan 0.000 0.498 542 G N 0.747 109.465 108.800 -0.137 0.000 2.168 542 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.263 542 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.263 542 G C 0.122 174.687 174.900 -0.559 0.000 0.977 542 G CA 0.242 45.230 45.100 -0.186 0.000 0.659 542 G HN 0.763 nan 8.290 nan 0.000 0.533 543 V N 0.614 120.018 119.914 -0.850 0.000 2.572 543 V HA 0.446 4.566 4.120 -0.000 0.000 0.291 543 V C 0.764 176.272 176.094 -0.976 0.000 1.039 543 V CA -0.066 61.332 62.300 -1.503 0.000 1.055 543 V CB 1.565 32.825 31.823 -0.938 0.000 0.969 543 V HN 0.297 nan 8.190 nan 0.000 0.482 544 V N 6.159 125.497 119.914 -0.960 0.000 2.656 544 V HA 0.441 4.560 4.120 -0.000 0.000 0.307 544 V C -0.067 175.950 176.094 -0.128 0.000 1.051 544 V CA -0.731 61.356 62.300 -0.356 0.000 0.893 544 V CB 1.963 33.728 31.823 -0.097 0.000 0.999 544 V HN 0.631 nan 8.190 nan 0.000 0.426 545 L N 3.111 124.223 121.223 -0.185 0.000 2.397 545 L HA 0.372 4.711 4.340 -0.000 0.000 0.271 545 L C 0.802 177.740 176.870 0.114 0.000 1.148 545 L CA -0.050 54.713 54.840 -0.128 0.000 0.825 545 L CB 0.478 42.198 42.059 -0.566 0.000 1.117 545 L HN 0.832 nan 8.230 nan 0.000 0.456 546 H N 1.775 120.947 119.070 0.169 0.000 2.573 546 H HA 0.308 4.863 4.556 -0.001 0.000 0.236 546 H C -0.045 175.397 175.328 0.190 0.000 0.907 546 H CA 0.007 56.147 56.048 0.154 0.000 1.058 546 H CB 0.891 30.741 29.762 0.146 0.000 1.417 546 H HN 0.516 nan 8.280 nan 0.000 0.425 547 R N 0.757 121.426 120.500 0.281 0.000 2.510 547 R HA 0.589 4.929 4.340 -0.000 0.000 0.287 547 R C -1.538 174.630 176.300 -0.219 0.000 1.084 547 R CA -0.556 55.581 56.100 0.062 0.000 0.934 547 R CB 1.398 31.748 30.300 0.082 0.000 1.201 547 R HN 0.243 nan 8.270 nan 0.000 0.431 548 A N 3.970 126.517 122.820 -0.454 0.000 2.404 548 A HA 0.335 4.655 4.320 -0.000 0.000 0.273 548 A C -0.208 177.168 177.584 -0.347 0.000 1.144 548 A CA -0.339 51.130 52.037 -0.947 0.000 0.806 548 A CB 0.686 19.394 19.000 -0.486 0.000 1.080 548 A HN 0.438 nan 8.150 nan 0.000 0.509 549 V N 6.809 126.543 119.914 -0.300 0.000 2.385 549 V HA 0.305 4.425 4.120 -0.000 0.000 0.269 549 V C -1.793 174.414 176.094 0.188 0.000 1.043 549 V CA -1.105 61.174 62.300 -0.035 0.000 0.906 549 V CB 1.010 32.797 31.823 -0.060 0.000 0.995 549 V HN 0.863 nan 8.190 nan 0.000 0.467 550 P HA 0.327 nan 4.420 nan 0.000 0.282 550 P C -0.588 176.801 177.300 0.147 0.000 1.259 550 P CA -0.860 62.333 63.100 0.156 0.000 0.826 550 P CB 1.140 32.880 31.700 0.066 0.000 1.064 551 K N 0.992 121.312 120.400 -0.134 0.000 2.469 551 K HA 0.064 4.384 4.320 -0.000 0.000 0.274 551 K C 0.710 177.302 176.600 -0.014 0.000 0.983 551 K CA 0.156 56.333 56.287 -0.182 0.000 0.974 551 K CB 0.025 32.342 32.500 -0.306 0.000 0.913 551 K HN 0.564 nan 8.250 nan 0.000 0.493 552 D N 1.020 121.450 120.400 0.050 0.000 2.451 552 D HA -0.016 4.623 4.640 -0.000 0.000 0.259 552 D C 0.601 176.896 176.300 -0.008 0.000 1.201 552 D CA -0.456 53.581 54.000 0.062 0.000 1.028 552 D CB 0.593 41.493 40.800 0.167 0.000 1.095 552 D HN 0.514 nan 8.370 nan 0.000 0.539 553 K N -0.761 119.568 120.400 -0.120 0.000 2.442 553 K HA -0.065 4.254 4.320 -0.000 0.000 0.198 553 K C 1.062 177.440 176.600 -0.370 0.000 1.042 553 K CA 0.530 56.636 56.287 -0.302 0.000 0.958 553 K CB -0.358 31.861 32.500 -0.469 0.000 0.766 553 K HN 0.472 nan 8.250 nan 0.000 0.474 554 W N 1.765 123.043 121.300 -0.037 0.000 3.003 554 W HA 0.130 4.790 4.660 -0.001 0.000 0.257 554 W C 0.096 176.593 176.519 -0.037 0.000 1.308 554 W CA -0.612 56.709 57.345 -0.041 0.000 1.529 554 W CB 0.244 29.673 29.460 -0.051 0.000 1.115 554 W HN -0.257 nan 8.180 nan 0.000 0.659 555 V N 3.005 122.998 119.914 0.132 0.000 2.585 555 V HA 0.018 4.138 4.120 -0.000 0.000 0.296 555 V C 0.241 176.364 176.094 0.047 0.000 1.035 555 V CA -0.017 62.328 62.300 0.076 0.000 1.084 555 V CB 0.355 32.187 31.823 0.016 0.000 0.953 555 V HN -0.049 nan 8.190 nan 0.000 0.483 556 L N 4.532 125.791 121.223 0.060 0.000 2.365 556 L HA 0.530 4.869 4.340 -0.000 0.000 0.273 556 L C -0.012 176.898 176.870 0.067 0.000 1.000 556 L CA -0.742 54.126 54.840 0.045 0.000 0.819 556 L CB 2.042 44.124 42.059 0.039 0.000 1.284 556 L HN 0.600 nan 8.230 nan 0.000 0.418 557 N N 1.052 119.794 118.700 0.070 0.000 2.518 557 N HA 0.046 4.786 4.740 -0.000 0.000 0.266 557 N C 0.651 176.242 175.510 0.136 0.000 1.196 557 N CA -0.103 53.020 53.050 0.121 0.000 0.947 557 N CB 0.906 39.445 38.487 0.087 0.000 1.098 557 N HN 0.491 nan 8.380 nan 0.000 0.450 558 H N 1.153 120.259 119.070 0.059 0.000 2.426 558 H HA -0.100 4.455 4.556 -0.001 0.000 0.298 558 H C 0.875 176.229 175.328 0.043 0.000 1.107 558 H CA 1.493 57.587 56.048 0.076 0.000 1.298 558 H CB 0.319 30.127 29.762 0.077 0.000 1.377 558 H HN 0.606 nan 8.280 nan 0.000 0.519 559 E N -0.031 120.252 120.200 0.139 0.000 2.338 559 E HA -0.091 4.259 4.350 -0.000 0.000 0.197 559 E C 1.155 177.778 176.600 0.039 0.000 1.007 559 E CA 0.772 57.213 56.400 0.067 0.000 0.849 559 E CB 0.041 29.763 29.700 0.036 0.000 0.774 559 E HN 0.507 nan 8.360 nan 0.000 0.506 560 D N -0.320 120.101 120.400 0.036 0.000 2.355 560 D HA 0.019 4.659 4.640 -0.000 0.000 0.218 560 D C 0.048 176.347 176.300 -0.001 0.000 1.004 560 D CA 0.272 54.279 54.000 0.013 0.000 0.880 560 D CB 0.292 41.099 40.800 0.011 0.000 0.911 560 D HN 0.106 nan 8.370 nan 0.000 0.528 561 L N 0.435 121.655 121.223 -0.006 0.000 2.381 561 L HA 0.411 4.751 4.340 -0.000 0.000 0.268 561 L C -1.241 175.607 176.870 -0.037 0.000 0.997 561 L CA -0.787 54.032 54.840 -0.035 0.000 0.818 561 L CB 2.464 44.480 42.059 -0.072 0.000 1.310 561 L HN -0.357 nan 8.230 nan 0.000 0.416 562 V N 5.181 125.064 119.914 -0.052 0.000 2.487 562 V HA 0.446 4.566 4.120 -0.000 0.000 0.298 562 V C -0.328 175.707 176.094 -0.098 0.000 1.028 562 V CA -0.658 61.606 62.300 -0.061 0.000 0.860 562 V CB 1.624 33.425 31.823 -0.037 0.000 0.991 562 V HN 0.670 nan 8.190 nan 0.000 0.427 563 L N 4.277 125.411 121.223 -0.148 0.000 2.371 563 L HA 0.773 5.112 4.340 -0.000 0.000 0.272 563 L C 0.771 177.566 176.870 -0.126 0.000 1.124 563 L CA 0.990 55.700 54.840 -0.216 0.000 0.816 563 L CB 1.263 43.074 42.059 -0.413 0.000 1.129 563 L HN 0.770 nan 8.230 nan 0.000 0.448 564 G N 1.842 110.610 108.800 -0.054 0.000 3.008 564 G HA2 0.394 4.353 3.960 -0.000 0.000 0.181 564 G HA3 0.394 4.353 3.960 -0.000 0.000 0.181 564 G C -0.829 174.133 174.900 0.103 0.000 1.309 564 G CA -0.399 44.710 45.100 0.015 0.000 1.009 564 G HN 0.491 nan 8.290 nan 0.000 0.584 565 E N -0.367 119.909 120.200 0.127 0.000 2.373 565 E HA 0.240 4.590 4.350 -0.000 0.000 0.263 565 E C 0.248 177.001 176.600 0.256 0.000 1.073 565 E CA -0.513 55.991 56.400 0.174 0.000 0.894 565 E CB 1.291 31.048 29.700 0.094 0.000 1.008 565 E HN 0.532 nan 8.360 nan 0.000 0.420 566 Q N 0.883 120.820 119.800 0.227 0.000 2.330 566 Q HA 0.092 4.432 4.340 -0.000 0.000 0.279 566 Q C 0.715 176.687 176.000 -0.047 0.000 1.024 566 Q CA 0.241 56.014 55.803 -0.050 0.000 0.900 566 Q CB 0.211 28.877 28.738 -0.121 0.000 1.221 566 Q HN 0.797 nan 8.270 nan 0.000 0.396 567 I N 0.060 120.570 120.570 -0.099 0.000 4.323 567 I HA 0.541 4.711 4.170 -0.000 0.000 0.328 567 I C 0.517 176.599 176.117 -0.058 0.000 1.310 567 I CA -0.091 61.182 61.300 -0.045 0.000 1.186 567 I CB 1.048 39.042 38.000 -0.011 0.000 1.130 567 I HN 0.519 nan 8.210 nan 0.000 0.411 568 G N 1.403 110.138 108.800 -0.109 0.000 2.608 568 G HA2 0.640 4.599 3.960 -0.000 0.000 0.291 568 G HA3 0.640 4.599 3.960 -0.000 0.000 0.291 568 G C -1.648 173.184 174.900 -0.113 0.000 1.425 568 G CA -0.980 44.072 45.100 -0.080 0.000 0.787 568 G HN 0.084 nan 8.290 nan 0.000 0.484 569 R N -0.300 120.162 120.500 -0.063 0.000 2.532 569 R HA 0.627 4.966 4.340 -0.000 0.000 0.297 569 R C -0.001 176.293 176.300 -0.011 0.000 0.984 569 R CA -0.647 55.424 56.100 -0.049 0.000 0.884 569 R CB 2.267 32.543 30.300 -0.040 0.000 1.182 569 R HN 0.755 nan 8.270 nan 0.000 0.442 570 G N 0.483 109.298 108.800 0.025 0.000 2.820 570 G HA2 0.110 4.070 3.960 -0.000 0.000 0.291 570 G HA3 0.110 4.070 3.960 -0.000 0.000 0.291 570 G C 0.348 175.274 174.900 0.042 0.000 1.323 570 G CA -0.613 44.522 45.100 0.057 0.000 1.055 570 G HN 0.458 nan 8.290 nan 0.000 0.520 571 N N -0.792 117.914 118.700 0.010 0.000 2.289 571 N HA -0.062 4.677 4.740 -0.000 0.000 0.184 571 N C 1.591 176.984 175.510 -0.195 0.000 1.016 571 N CA 1.017 53.986 53.050 -0.136 0.000 0.872 571 N CB -0.099 38.229 38.487 -0.266 0.000 0.973 571 N HN 0.426 nan 8.380 nan 0.000 0.433 572 F N 0.023 120.019 119.950 0.077 0.000 2.698 572 F HA 0.280 4.807 4.527 -0.000 0.000 0.295 572 F C 1.716 177.529 175.800 0.022 0.000 1.124 572 F CA 0.369 58.414 58.000 0.075 0.000 1.426 572 F CB 0.390 39.520 39.000 0.216 0.000 1.120 572 F HN 0.032 nan 8.300 nan 0.000 0.583 573 G N -0.288 108.623 108.800 0.185 0.000 2.320 573 G HA2 0.030 3.990 3.960 -0.000 0.000 0.274 573 G HA3 0.030 3.990 3.960 -0.000 0.000 0.274 573 G C -1.411 173.523 174.900 0.057 0.000 1.324 573 G CA -1.220 43.942 45.100 0.102 0.000 0.957 573 G HN -0.079 nan 8.290 nan 0.000 0.481 574 E N -1.070 119.120 120.200 -0.018 0.000 2.404 574 E HA 0.469 4.819 4.350 -0.000 0.000 0.261 574 E C 0.126 176.539 176.600 -0.310 0.000 1.074 574 E CA 0.022 56.268 56.400 -0.256 0.000 0.917 574 E CB 1.422 30.815 29.700 -0.512 0.000 0.965 574 E HN 0.539 nan 8.360 nan 0.000 0.433 575 V N 3.482 123.146 119.914 -0.416 0.000 2.495 575 V HA 0.452 4.572 4.120 -0.000 0.000 0.298 575 V C -0.776 175.029 176.094 -0.482 0.000 1.031 575 V CA -0.655 61.483 62.300 -0.270 0.000 0.871 575 V CB 0.605 32.384 31.823 -0.074 0.000 0.988 575 V HN 0.478 nan 8.190 nan 0.000 0.432 576 F N 1.552 121.499 119.950 -0.004 0.000 2.538 576 F HA 0.623 5.149 4.527 -0.001 0.000 0.325 576 F C 0.805 176.582 175.800 -0.039 0.000 1.066 576 F CA -0.645 57.336 58.000 -0.031 0.000 0.946 576 F CB 2.054 41.008 39.000 -0.077 0.000 1.199 576 F HN 0.540 nan 8.300 nan 0.000 0.473 577 S N 0.520 116.316 115.700 0.160 0.000 2.614 577 S HA 0.885 5.355 4.470 -0.000 0.000 0.265 577 S C -0.075 174.563 174.600 0.063 0.000 1.303 577 S CA 0.019 58.269 58.200 0.083 0.000 1.000 577 S CB 1.442 64.677 63.200 0.059 0.000 0.935 577 S HN 1.132 nan 8.310 nan 0.000 0.551 578 G N 0.089 108.900 108.800 0.017 0.000 2.548 578 G HA2 0.637 4.596 3.960 -0.000 0.000 0.301 578 G HA3 0.637 4.596 3.960 -0.000 0.000 0.301 578 G C -1.650 173.240 174.900 -0.017 0.000 1.349 578 G CA -1.125 43.964 45.100 -0.020 0.000 0.792 578 G HN 1.042 nan 8.290 nan 0.000 0.481 579 R N -0.680 119.804 120.500 -0.028 0.000 2.698 579 R HA 0.658 4.997 4.340 -0.000 0.000 0.275 579 R C -1.248 175.038 176.300 -0.023 0.000 1.001 579 R CA -0.967 55.121 56.100 -0.019 0.000 0.896 579 R CB 1.511 31.803 30.300 -0.012 0.000 1.218 579 R HN 0.410 nan 8.270 nan 0.000 0.462 580 L N 3.978 125.192 121.223 -0.016 0.000 2.361 580 L HA 0.292 4.631 4.340 -0.000 0.000 0.278 580 L C 1.431 178.295 176.870 -0.011 0.000 1.113 580 L CA -0.378 54.454 54.840 -0.014 0.000 0.849 580 L CB 0.920 42.974 42.059 -0.009 0.000 1.155 580 L HN 0.739 nan 8.230 nan 0.000 0.452 581 R N 2.581 123.075 120.500 -0.010 0.000 2.096 581 R HA -0.145 4.194 4.340 -0.000 0.000 0.235 581 R C 2.188 178.484 176.300 -0.007 0.000 1.127 581 R CA 1.377 57.472 56.100 -0.008 0.000 0.968 581 R CB -0.215 30.081 30.300 -0.006 0.000 0.861 581 R HN 0.865 nan 8.270 nan 0.000 0.440 582 A N 1.888 124.703 122.820 -0.008 0.000 1.940 582 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 582 A C 1.273 178.852 177.584 -0.010 0.000 1.176 582 A CA 2.018 54.050 52.037 -0.009 0.000 0.631 582 A CB -0.106 18.887 19.000 -0.012 0.000 0.814 582 A HN 0.510 nan 8.150 nan 0.000 0.446 583 D N -4.691 115.703 120.400 -0.009 0.000 2.538 583 D HA 0.067 4.706 4.640 -0.000 0.000 0.241 583 D C 0.044 176.340 176.300 -0.007 0.000 1.297 583 D CA 0.092 54.087 54.000 -0.009 0.000 0.804 583 D CB -0.793 40.000 40.800 -0.011 0.000 1.122 583 D HN 0.130 nan 8.370 nan 0.000 0.519 584 N N -0.017 118.679 118.700 -0.007 0.000 2.741 584 N HA -0.139 4.601 4.740 -0.000 0.000 0.251 584 N C -0.766 174.741 175.510 -0.005 0.000 1.112 584 N CA 1.169 54.215 53.050 -0.006 0.000 0.750 584 N CB -2.143 36.342 38.487 -0.004 0.000 1.119 584 N HN 0.327 nan 8.380 nan 0.000 0.561 585 T N 1.527 116.078 114.554 -0.005 0.000 2.867 585 T HA 0.186 4.536 4.350 -0.000 0.000 0.297 585 T C 1.169 175.867 174.700 -0.002 0.000 0.989 585 T CA -0.092 62.006 62.100 -0.003 0.000 1.159 585 T CB 0.614 69.480 68.868 -0.003 0.000 0.928 585 T HN 0.098 nan 8.240 nan 0.000 0.538 586 L N 4.424 125.647 121.223 -0.000 0.000 2.397 586 L HA 0.581 4.920 4.340 -0.000 0.000 0.271 586 L C 0.426 177.298 176.870 0.004 0.000 1.148 586 L CA -0.523 54.318 54.840 0.002 0.000 0.825 586 L CB 0.625 42.687 42.059 0.005 0.000 1.117 586 L HN 0.446 nan 8.230 nan 0.000 0.456 587 V N -0.074 119.841 119.914 0.003 0.000 3.130 587 V HA 0.925 5.045 4.120 -0.000 0.000 0.310 587 V C -0.487 175.614 176.094 0.012 0.000 1.158 587 V CA -0.895 61.408 62.300 0.005 0.000 1.029 587 V CB 1.782 33.603 31.823 -0.003 0.000 1.057 587 V HN 0.789 nan 8.190 nan 0.000 0.436 588 A N 1.639 124.469 122.820 0.017 0.000 2.317 588 A HA 0.879 5.199 4.320 -0.000 0.000 0.327 588 A C -0.624 176.978 177.584 0.031 0.000 1.178 588 A CA -0.672 51.383 52.037 0.030 0.000 0.817 588 A CB 1.440 20.457 19.000 0.029 0.000 1.189 588 A HN 1.519 nan 8.150 nan 0.000 0.489 589 V N 2.897 122.845 119.914 0.057 0.000 2.443 589 V HA 0.348 4.468 4.120 -0.000 0.000 0.293 589 V C 0.032 176.225 176.094 0.165 0.000 1.021 589 V CA -0.681 61.652 62.300 0.055 0.000 0.848 589 V CB 1.342 33.113 31.823 -0.087 0.000 0.998 589 V HN 0.932 nan 8.190 nan 0.000 0.424 590 K N 3.506 124.025 120.400 0.198 0.000 2.227 590 K HA 0.615 4.934 4.320 -0.000 0.000 0.280 590 K C 0.244 177.171 176.600 0.545 0.000 1.041 590 K CA -0.140 56.319 56.287 0.286 0.000 0.905 590 K CB 1.130 33.735 32.500 0.175 0.000 1.068 590 K HN 0.869 nan 8.250 nan 0.000 0.470 591 S N 2.491 118.498 115.700 0.512 0.000 2.689 591 S HA 0.505 4.974 4.470 -0.000 0.000 0.306 591 S C -0.977 173.659 174.600 0.060 0.000 1.104 591 S CA -0.920 57.551 58.200 0.452 0.000 0.973 591 S CB 1.659 65.208 63.200 0.582 0.000 1.121 591 S HN 0.680 nan 8.310 nan 0.000 0.523 592 C N 2.286 121.384 119.300 -0.337 0.000 2.397 592 C HA 0.637 5.097 4.460 -0.000 0.000 0.325 592 C C -0.304 174.569 174.990 -0.195 0.000 1.201 592 C CA -0.625 58.088 59.018 -0.508 0.000 1.377 592 C CB 0.354 27.270 27.740 -1.373 0.000 2.038 592 C HN 0.927 nan 8.230 nan 0.000 0.457 593 R N 3.190 123.664 120.500 -0.045 0.000 2.537 593 R HA 0.264 4.604 4.340 -0.000 0.000 0.280 593 R C 1.364 177.643 176.300 -0.036 0.000 1.058 593 R CA 0.678 56.769 56.100 -0.014 0.000 1.057 593 R CB 0.431 30.741 30.300 0.017 0.000 0.973 593 R HN 1.003 nan 8.270 nan 0.000 0.438 594 E N 1.480 121.659 120.200 -0.034 0.000 2.204 594 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 594 E C 1.493 178.084 176.600 -0.017 0.000 0.989 594 E CA 1.789 58.168 56.400 -0.035 0.000 0.824 594 E CB -0.483 29.197 29.700 -0.032 0.000 0.756 594 E HN 0.763 nan 8.360 nan 0.000 0.477 595 T N -1.470 113.079 114.554 -0.007 0.000 3.113 595 T HA 0.293 4.643 4.350 -0.000 0.000 0.256 595 T C 1.050 175.750 174.700 -0.000 0.000 1.131 595 T CA -0.310 61.788 62.100 -0.003 0.000 1.074 595 T CB -0.485 68.383 68.868 -0.000 0.000 0.944 595 T HN 0.311 nan 8.240 nan 0.000 0.516 596 L N 1.986 123.211 121.223 0.003 0.000 2.483 596 L HA 0.270 4.609 4.340 -0.000 0.000 0.275 596 L C -2.060 174.819 176.870 0.014 0.000 1.220 596 L CA -2.036 52.809 54.840 0.008 0.000 0.833 596 L CB -0.055 42.020 42.059 0.027 0.000 1.102 596 L HN 0.022 nan 8.230 nan 0.000 0.490 597 P HA 0.065 nan 4.420 nan 0.000 0.268 597 P C -2.081 175.239 177.300 0.032 0.000 1.205 597 P CA -1.075 62.035 63.100 0.016 0.000 0.771 597 P CB 0.156 31.863 31.700 0.011 0.000 0.858 598 P HA -0.229 nan 4.420 nan 0.000 0.216 598 P C 0.839 178.170 177.300 0.052 0.000 1.154 598 P CA 1.623 64.743 63.100 0.034 0.000 0.865 598 P CB -0.058 31.654 31.700 0.021 0.000 0.789 599 D N -1.436 118.993 120.400 0.048 0.000 2.178 599 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 599 D C 1.789 178.141 176.300 0.086 0.000 0.980 599 D CA 0.785 54.820 54.000 0.058 0.000 0.842 599 D CB -0.625 40.201 40.800 0.044 0.000 0.948 599 D HN 0.089 nan 8.370 nan 0.000 0.472 600 L N 0.986 122.264 121.223 0.091 0.000 2.127 600 L HA -0.004 4.336 4.340 -0.000 0.000 0.203 600 L C 1.798 178.844 176.870 0.294 0.000 1.080 600 L CA 1.531 56.456 54.840 0.141 0.000 0.768 600 L CB -0.235 41.851 42.059 0.045 0.000 0.924 600 L HN -0.198 nan 8.230 nan 0.000 0.444 601 K N -0.144 120.386 120.400 0.217 0.000 2.152 601 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 601 K C 1.952 178.667 176.600 0.193 0.000 1.048 601 K CA 1.273 57.690 56.287 0.217 0.000 0.933 601 K CB -0.405 32.148 32.500 0.088 0.000 0.721 601 K HN 0.454 nan 8.250 nan 0.000 0.447 602 A N 1.694 124.601 122.820 0.144 0.000 2.125 602 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 602 A C 1.599 179.254 177.584 0.119 0.000 1.156 602 A CA 1.308 53.410 52.037 0.108 0.000 0.671 602 A CB -0.178 18.869 19.000 0.079 0.000 0.794 602 A HN 0.236 nan 8.150 nan 0.000 0.459 603 K N -1.784 118.730 120.400 0.190 0.000 2.393 603 K HA 0.143 4.463 4.320 -0.000 0.000 0.193 603 K C 1.261 177.907 176.600 0.076 0.000 1.026 603 K CA 0.127 56.520 56.287 0.176 0.000 1.064 603 K CB -0.084 32.583 32.500 0.278 0.000 0.833 603 K HN 0.449 nan 8.250 nan 0.000 0.521 604 F N 1.777 121.603 119.950 -0.207 0.000 2.126 604 F HA -0.135 4.391 4.527 -0.000 0.000 0.299 604 F C 1.365 176.890 175.800 -0.460 0.000 1.096 604 F CA 1.379 58.928 58.000 -0.751 0.000 1.255 604 F CB -0.058 38.591 39.000 -0.584 0.000 0.997 604 F HN -0.100 nan 8.300 nan 0.000 0.479 605 L N 0.142 121.162 121.223 -0.339 0.000 2.610 605 L HA -0.085 4.255 4.340 -0.000 0.000 0.232 605 L C 2.177 178.859 176.870 -0.314 0.000 1.149 605 L CA 0.406 55.022 54.840 -0.374 0.000 0.872 605 L CB -0.642 41.321 42.059 -0.160 0.000 0.992 605 L HN 0.228 nan 8.230 nan 0.000 0.447 606 Q N 1.243 120.890 119.800 -0.255 0.000 2.077 606 Q HA -0.298 4.042 4.340 -0.000 0.000 0.206 606 Q C 1.961 177.824 176.000 -0.228 0.000 0.989 606 Q CA 2.214 57.904 55.803 -0.188 0.000 0.853 606 Q CB -0.048 28.624 28.738 -0.111 0.000 0.907 606 Q HN 0.489 nan 8.270 nan 0.000 0.418 607 E N -0.890 119.149 120.200 -0.268 0.000 2.097 607 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 607 E C 1.724 178.127 176.600 -0.327 0.000 1.000 607 E CA 1.484 57.744 56.400 -0.232 0.000 0.804 607 E CB -0.387 29.183 29.700 -0.218 0.000 0.740 607 E HN 0.480 nan 8.360 nan 0.000 0.454 608 A N 1.073 123.671 122.820 -0.371 0.000 1.873 608 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 608 A C 2.208 179.535 177.584 -0.428 0.000 1.186 608 A CA 1.643 53.441 52.037 -0.399 0.000 0.616 608 A CB -0.639 18.155 19.000 -0.342 0.000 0.823 608 A HN 0.289 nan 8.150 nan 0.000 0.442 609 R N -0.443 119.857 120.500 -0.333 0.000 2.096 609 R HA -0.153 4.187 4.340 -0.000 0.000 0.240 609 R C 1.850 177.930 176.300 -0.367 0.000 1.139 609 R CA 1.967 57.892 56.100 -0.292 0.000 0.952 609 R CB -0.304 29.878 30.300 -0.197 0.000 0.854 609 R HN 0.447 nan 8.270 nan 0.000 0.436 610 I N 0.928 121.264 120.570 -0.390 0.000 2.162 610 I HA -0.235 3.935 4.170 -0.000 0.000 0.238 610 I C 2.345 177.919 176.117 -0.905 0.000 1.076 610 I CA 1.278 62.267 61.300 -0.518 0.000 1.353 610 I CB -0.965 36.845 38.000 -0.317 0.000 1.063 610 I HN 0.306 nan 8.210 nan 0.000 0.408 611 L N 0.291 121.043 121.223 -0.784 0.000 2.265 611 L HA -0.180 4.159 4.340 -0.000 0.000 0.215 611 L C 2.399 178.824 176.870 -0.741 0.000 1.117 611 L CA 0.905 55.269 54.840 -0.795 0.000 0.782 611 L CB -0.559 41.127 42.059 -0.620 0.000 0.914 611 L HN 0.239 nan 8.230 nan 0.000 0.441 612 K N 0.089 119.992 120.400 -0.828 0.000 2.160 612 K HA -0.239 4.081 4.320 -0.000 0.000 0.206 612 K C 1.951 178.277 176.600 -0.456 0.000 1.047 612 K CA 1.441 57.136 56.287 -0.987 0.000 0.930 612 K CB -0.076 31.868 32.500 -0.927 0.000 0.720 612 K HN 0.472 nan 8.250 nan 0.000 0.450 613 Q N -0.868 118.665 119.800 -0.444 0.000 2.424 613 Q HA -0.008 4.332 4.340 -0.000 0.000 0.204 613 Q C -0.384 175.702 176.000 0.144 0.000 0.933 613 Q CA 0.401 56.103 55.803 -0.169 0.000 0.929 613 Q CB 0.352 28.952 28.738 -0.230 0.000 1.037 613 Q HN 0.163 nan 8.270 nan 0.000 0.511 614 Y N -0.716 119.575 120.300 -0.015 0.000 2.528 614 Y HA 0.564 5.114 4.550 -0.001 0.000 0.335 614 Y C -0.137 175.798 175.900 0.059 0.000 1.093 614 Y CA -2.295 55.873 58.100 0.113 0.000 1.134 614 Y CB 2.046 40.572 38.460 0.109 0.000 1.253 614 Y HN -0.349 nan 8.280 nan 0.000 0.478 615 S N 2.069 117.913 115.700 0.239 0.000 2.614 615 S HA 0.372 4.842 4.470 -0.000 0.000 0.259 615 S C -2.064 172.412 174.600 -0.206 0.000 1.118 615 S CA -0.364 57.855 58.200 0.032 0.000 1.065 615 S CB 0.073 63.320 63.200 0.079 0.000 1.121 615 S HN 0.856 nan 8.310 nan 0.000 0.458 616 H N 4.954 123.784 119.070 -0.399 0.000 3.085 616 H HA 0.375 4.930 4.556 -0.001 0.000 0.356 616 H C -2.512 172.651 175.328 -0.274 0.000 1.178 616 H CA -1.324 54.407 56.048 -0.529 0.000 1.214 616 H CB 2.451 31.572 29.762 -1.068 0.000 1.881 616 H HN 0.389 nan 8.280 nan 0.000 0.538 617 P HA -0.052 nan 4.420 nan 0.000 0.225 617 P C -0.071 177.171 177.300 -0.097 0.000 1.148 617 P CA 1.043 63.967 63.100 -0.293 0.000 0.779 617 P CB 0.331 31.833 31.700 -0.331 0.000 0.780 618 N N -0.701 118.063 118.700 0.106 0.000 2.275 618 N HA 0.158 4.897 4.740 -0.000 0.000 0.236 618 N C -0.338 175.253 175.510 0.135 0.000 1.154 618 N CA -0.159 52.977 53.050 0.144 0.000 0.866 618 N CB 0.416 39.010 38.487 0.179 0.000 1.093 618 N HN 0.035 nan 8.380 nan 0.000 0.515 619 I N 1.016 121.657 120.570 0.118 0.000 2.498 619 I HA 0.270 4.439 4.170 -0.000 0.000 0.290 619 I C 0.204 176.360 176.117 0.066 0.000 1.032 619 I CA -1.049 60.326 61.300 0.126 0.000 1.073 619 I CB 1.752 39.803 38.000 0.085 0.000 1.251 619 I HN -0.249 nan 8.210 nan 0.000 0.426 620 V N 6.190 126.163 119.914 0.099 0.000 2.599 620 V HA 0.049 4.169 4.120 -0.000 0.000 0.300 620 V C 0.964 177.037 176.094 -0.035 0.000 1.034 620 V CA -0.076 62.248 62.300 0.040 0.000 1.115 620 V CB 0.358 32.231 31.823 0.083 0.000 0.934 620 V HN 0.658 nan 8.190 nan 0.000 0.485 621 R N 3.604 124.089 120.500 -0.025 0.000 2.340 621 R HA 0.372 4.712 4.340 -0.000 0.000 0.300 621 R C -0.509 175.761 176.300 -0.050 0.000 1.069 621 R CA -0.770 55.311 56.100 -0.032 0.000 0.984 621 R CB 0.732 31.037 30.300 0.009 0.000 1.003 621 R HN 0.601 nan 8.270 nan 0.000 0.459 622 L N 5.259 126.414 121.223 -0.113 0.000 2.380 622 L HA 0.175 4.515 4.340 -0.000 0.000 0.273 622 L C 0.420 177.342 176.870 0.087 0.000 1.138 622 L CA 0.648 55.407 54.840 -0.136 0.000 0.832 622 L CB 0.966 42.762 42.059 -0.438 0.000 1.124 622 L HN 0.801 nan 8.230 nan 0.000 0.454 623 I N 2.536 123.175 120.570 0.116 0.000 3.300 623 I HA 0.386 4.556 4.170 -0.000 0.000 0.279 623 I C 0.979 177.274 176.117 0.296 0.000 1.172 623 I CA 0.518 61.941 61.300 0.206 0.000 1.431 623 I CB 0.300 38.355 38.000 0.092 0.000 1.240 623 I HN 0.749 nan 8.210 nan 0.000 0.453 624 G N 0.043 108.966 108.800 0.205 0.000 2.441 624 G HA2 0.505 4.465 3.960 -0.000 0.000 0.294 624 G HA3 0.505 4.465 3.960 -0.000 0.000 0.294 624 G C -1.918 173.046 174.900 0.106 0.000 1.393 624 G CA -0.356 44.881 45.100 0.227 0.000 0.796 624 G HN -0.242 nan 8.290 nan 0.000 0.494 625 V N -0.472 119.507 119.914 0.109 0.000 2.525 625 V HA 0.376 4.496 4.120 -0.000 0.000 0.299 625 V C -0.387 175.752 176.094 0.075 0.000 1.034 625 V CA -0.705 61.632 62.300 0.062 0.000 0.863 625 V CB 1.549 33.390 31.823 0.029 0.000 0.999 625 V HN 0.935 nan 8.190 nan 0.000 0.423 626 C N 3.802 123.145 119.300 0.073 0.000 2.138 626 C HA 0.381 4.841 4.460 -0.000 0.000 0.398 626 C C 1.594 176.675 174.990 0.151 0.000 1.029 626 C CA -0.015 59.032 59.018 0.048 0.000 1.426 626 C CB -1.085 26.535 27.740 -0.200 0.000 1.652 626 C HN 1.002 nan 8.230 nan 0.000 0.486 627 T N -1.905 112.736 114.554 0.145 0.000 3.085 627 T HA 0.035 4.385 4.350 -0.000 0.000 0.264 627 T C 1.340 176.097 174.700 0.096 0.000 1.019 627 T CA 0.130 62.302 62.100 0.120 0.000 0.910 627 T CB 0.004 68.921 68.868 0.081 0.000 1.059 627 T HN 0.486 nan 8.240 nan 0.000 0.542 628 Q N 1.429 121.311 119.800 0.135 0.000 2.245 628 Q HA 0.226 4.566 4.340 -0.000 0.000 0.201 628 Q C 0.316 176.344 176.000 0.047 0.000 0.955 628 Q CA 0.976 56.827 55.803 0.080 0.000 0.870 628 Q CB 0.193 29.012 28.738 0.134 0.000 0.945 628 Q HN 0.633 nan 8.270 nan 0.000 0.461 629 K N -0.128 120.251 120.400 -0.035 0.000 2.480 629 K HA 0.390 4.709 4.320 -0.000 0.000 0.258 629 K C -0.730 175.755 176.600 -0.193 0.000 0.990 629 K CA -0.602 55.567 56.287 -0.197 0.000 0.857 629 K CB 1.708 33.931 32.500 -0.462 0.000 1.384 629 K HN -0.160 nan 8.250 nan 0.000 0.446 630 Q N 1.615 121.317 119.800 -0.164 0.000 2.299 630 Q HA 0.255 4.595 4.340 -0.000 0.000 0.246 630 Q C -2.180 173.706 176.000 -0.191 0.000 0.935 630 Q CA -1.795 53.920 55.803 -0.146 0.000 0.887 630 Q CB 0.587 29.262 28.738 -0.104 0.000 1.223 630 Q HN 0.287 nan 8.270 nan 0.000 0.439 631 P HA 0.143 nan 4.420 nan 0.000 0.279 631 P C -0.759 176.304 177.300 -0.396 0.000 1.239 631 P CA -0.307 62.623 63.100 -0.282 0.000 0.789 631 P CB 0.375 31.864 31.700 -0.351 0.000 0.933 632 I N 0.190 120.583 120.570 -0.294 0.000 2.474 632 I HA 0.412 4.582 4.170 -0.000 0.000 0.287 632 I C -0.798 175.217 176.117 -0.170 0.000 1.048 632 I CA -0.375 60.847 61.300 -0.131 0.000 1.383 632 I CB 0.043 38.070 38.000 0.045 0.000 1.412 632 I HN 0.152 nan 8.210 nan 0.000 0.531 633 Y N 5.333 125.735 120.300 0.171 0.000 2.536 633 Y HA 0.678 5.228 4.550 -0.001 0.000 0.347 633 Y C -0.194 175.768 175.900 0.103 0.000 1.000 633 Y CA -1.229 56.973 58.100 0.170 0.000 1.051 633 Y CB 1.835 40.310 38.460 0.026 0.000 1.259 633 Y HN 0.455 nan 8.280 nan 0.000 0.468 634 I N 2.726 123.446 120.570 0.250 0.000 2.378 634 I HA 0.468 4.637 4.170 -0.000 0.000 0.291 634 I C -1.049 175.092 176.117 0.040 0.000 0.992 634 I CA -0.931 60.380 61.300 0.019 0.000 1.154 634 I CB 1.399 39.277 38.000 -0.203 0.000 1.315 634 I HN 0.193 nan 8.210 nan 0.000 0.448 635 V N 7.360 127.284 119.914 0.017 0.000 2.417 635 V HA 0.521 4.641 4.120 -0.000 0.000 0.291 635 V C 0.068 176.164 176.094 0.004 0.000 1.024 635 V CA -0.367 61.942 62.300 0.015 0.000 0.861 635 V CB 1.533 33.366 31.823 0.017 0.000 0.985 635 V HN 0.695 nan 8.190 nan 0.000 0.436 636 M N 2.844 122.445 119.600 0.002 0.000 2.727 636 M HA 0.490 4.970 4.480 -0.000 0.000 0.300 636 M C -0.053 176.253 176.300 0.010 0.000 1.246 636 M CA -0.774 54.525 55.300 -0.002 0.000 0.835 636 M CB 2.351 34.944 32.600 -0.012 0.000 1.755 636 M HN 0.813 nan 8.290 nan 0.000 0.473 637 E N 1.050 121.256 120.200 0.010 0.000 2.437 637 E HA 0.195 4.544 4.350 -0.000 0.000 0.263 637 E C -1.220 175.387 176.600 0.012 0.000 1.030 637 E CA -0.420 55.987 56.400 0.011 0.000 0.934 637 E CB 0.697 30.401 29.700 0.008 0.000 0.943 637 E HN 0.441 nan 8.360 nan 0.000 0.444 638 L N 3.966 125.195 121.223 0.010 0.000 2.265 638 L HA 0.213 4.553 4.340 -0.000 0.000 0.288 638 L C -1.067 175.808 176.870 0.008 0.000 1.058 638 L CA -0.600 54.248 54.840 0.012 0.000 0.809 638 L CB 1.455 43.522 42.059 0.013 0.000 1.179 638 L HN 0.511 nan 8.230 nan 0.000 0.429 639 V N 6.539 126.458 119.914 0.009 0.000 2.334 639 V HA 0.211 4.331 4.120 -0.000 0.000 0.267 639 V C 0.968 177.064 176.094 0.003 0.000 1.040 639 V CA -0.292 62.008 62.300 -0.001 0.000 0.866 639 V CB 0.744 32.565 31.823 -0.004 0.000 1.019 639 V HN 0.859 nan 8.190 nan 0.000 0.468 640 Q N 3.404 123.205 119.800 0.002 0.000 2.369 640 Q HA -0.029 4.311 4.340 -0.000 0.000 0.206 640 Q C 2.013 178.027 176.000 0.023 0.000 0.963 640 Q CA 1.082 56.893 55.803 0.013 0.000 0.894 640 Q CB 0.205 28.950 28.738 0.013 0.000 0.965 640 Q HN 0.960 nan 8.270 nan 0.000 0.475 641 G N 0.251 109.059 108.800 0.013 0.000 2.985 641 G HA2 0.302 4.262 3.960 -0.000 0.000 0.209 641 G HA3 0.302 4.262 3.960 -0.000 0.000 0.209 641 G C 0.669 175.606 174.900 0.062 0.000 1.165 641 G CA 0.296 45.419 45.100 0.038 0.000 0.776 641 G HN 0.474 nan 8.290 nan 0.000 0.541 642 G N 0.595 109.420 108.800 0.042 0.000 2.693 642 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.226 642 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.226 642 G C -0.171 174.772 174.900 0.071 0.000 1.354 642 G CA 0.010 45.144 45.100 0.057 0.000 0.873 642 G HN 0.989 nan 8.290 nan 0.000 0.562 643 D N -1.272 119.181 120.400 0.089 0.000 2.341 643 D HA 0.459 5.099 4.640 -0.000 0.000 0.245 643 D C 1.123 177.545 176.300 0.203 0.000 1.106 643 D CA -0.223 53.846 54.000 0.115 0.000 0.905 643 D CB 0.555 41.404 40.800 0.083 0.000 1.202 643 D HN 0.452 nan 8.370 nan 0.000 0.426 644 F N 1.894 121.858 119.950 0.024 0.000 2.234 644 F HA -0.012 4.514 4.527 -0.000 0.000 0.299 644 F C 1.589 177.464 175.800 0.126 0.000 1.087 644 F CA 0.571 58.603 58.000 0.054 0.000 1.340 644 F CB -0.379 38.618 39.000 -0.006 0.000 1.031 644 F HN 0.462 nan 8.300 nan 0.000 0.500 645 L N 0.066 121.314 121.223 0.041 0.000 2.017 645 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 645 L C 2.287 179.132 176.870 -0.042 0.000 1.073 645 L CA 2.441 57.239 54.840 -0.069 0.000 0.745 645 L CB -1.374 40.692 42.059 0.011 0.000 0.894 645 L HN 0.118 nan 8.230 nan 0.000 0.432 646 T N -0.551 114.023 114.554 0.034 0.000 2.746 646 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 646 T C 1.651 176.378 174.700 0.045 0.000 1.039 646 T CA 1.811 63.932 62.100 0.035 0.000 1.142 646 T CB -0.590 68.314 68.868 0.059 0.000 0.866 646 T HN 0.405 nan 8.240 nan 0.000 0.444 647 F N 1.693 121.617 119.950 -0.044 0.000 2.095 647 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 647 F C 1.927 177.658 175.800 -0.116 0.000 1.104 647 F CA 1.256 59.236 58.000 -0.034 0.000 1.232 647 F CB -0.468 38.576 39.000 0.073 0.000 0.987 647 F HN 0.044 nan 8.300 nan 0.000 0.475 648 L N -0.040 121.090 121.223 -0.155 0.000 2.042 648 L HA -0.220 4.119 4.340 -0.000 0.000 0.210 648 L C 2.653 179.359 176.870 -0.273 0.000 1.076 648 L CA 1.618 56.267 54.840 -0.318 0.000 0.749 648 L CB -0.597 41.205 42.059 -0.429 0.000 0.893 648 L HN 0.066 nan 8.230 nan 0.000 0.432 649 R N -1.144 119.240 120.500 -0.194 0.000 2.090 649 R HA -0.073 4.267 4.340 -0.000 0.000 0.228 649 R C 2.257 178.468 176.300 -0.149 0.000 1.110 649 R CA 1.635 57.647 56.100 -0.147 0.000 0.973 649 R CB -0.352 29.893 30.300 -0.092 0.000 0.869 649 R HN 0.321 nan 8.270 nan 0.000 0.440 650 T N 0.723 115.178 114.554 -0.166 0.000 2.809 650 T HA -0.036 4.314 4.350 -0.000 0.000 0.260 650 T C 1.444 176.014 174.700 -0.216 0.000 1.039 650 T CA 0.907 62.914 62.100 -0.155 0.000 1.141 650 T CB 0.053 68.852 68.868 -0.114 0.000 0.869 650 T HN 0.157 nan 8.240 nan 0.000 0.437 651 E N 0.525 120.507 120.200 -0.364 0.000 2.230 651 E HA 0.156 4.506 4.350 -0.000 0.000 0.192 651 E C 1.995 178.419 176.600 -0.292 0.000 0.987 651 E CA 0.633 56.795 56.400 -0.396 0.000 0.841 651 E CB -0.721 28.534 29.700 -0.742 0.000 0.783 651 E HN 0.489 nan 8.360 nan 0.000 0.481 652 G N 2.013 110.643 108.800 -0.284 0.000 2.693 652 G HA2 -0.456 3.504 3.960 -0.000 0.000 0.354 652 G HA3 -0.456 3.504 3.960 -0.000 0.000 0.354 652 G C 1.376 176.181 174.900 -0.158 0.000 1.207 652 G CA 1.990 46.970 45.100 -0.200 0.000 0.958 652 G HN 0.528 nan 8.290 nan 0.000 0.560 653 A N -0.204 122.544 122.820 -0.119 0.000 2.168 653 A HA 0.189 4.509 4.320 -0.000 0.000 0.215 653 A C 2.347 179.887 177.584 -0.074 0.000 1.152 653 A CA 1.763 53.749 52.037 -0.085 0.000 0.716 653 A CB -0.278 18.681 19.000 -0.067 0.000 0.794 653 A HN 0.589 nan 8.150 nan 0.000 0.465 654 R N -0.767 119.677 120.500 -0.094 0.000 2.235 654 R HA 0.126 4.465 4.340 -0.000 0.000 0.213 654 R C -0.212 176.051 176.300 -0.063 0.000 1.059 654 R CA 0.230 56.285 56.100 -0.076 0.000 0.997 654 R CB -0.254 29.993 30.300 -0.090 0.000 0.884 654 R HN 0.414 nan 8.270 nan 0.000 0.462 655 L N 1.956 123.129 121.223 -0.083 0.000 2.290 655 L HA 0.226 4.566 4.340 -0.000 0.000 0.284 655 L C 0.225 177.085 176.870 -0.018 0.000 1.078 655 L CA -0.376 54.436 54.840 -0.046 0.000 0.815 655 L CB 1.010 43.027 42.059 -0.071 0.000 1.162 655 L HN -0.007 nan 8.230 nan 0.000 0.435 656 R N 1.916 122.424 120.500 0.014 0.000 2.594 656 R HA 0.110 4.450 4.340 -0.000 0.000 0.272 656 R C 1.111 177.431 176.300 0.033 0.000 1.074 656 R CA -0.561 55.558 56.100 0.032 0.000 1.105 656 R CB 1.030 31.360 30.300 0.048 0.000 1.008 656 R HN 0.446 nan 8.270 nan 0.000 0.472 657 V N 2.857 122.797 119.914 0.044 0.000 2.324 657 V HA -0.335 3.785 4.120 -0.000 0.000 0.250 657 V C 2.460 178.561 176.094 0.011 0.000 1.060 657 V CA 2.068 64.388 62.300 0.034 0.000 1.042 657 V CB -0.554 31.233 31.823 -0.060 0.000 0.650 657 V HN 0.778 nan 8.190 nan 0.000 0.450 658 K N -0.308 120.115 120.400 0.038 0.000 2.063 658 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 658 K C 2.127 178.765 176.600 0.063 0.000 1.048 658 K CA 2.110 58.438 56.287 0.068 0.000 0.928 658 K CB -0.297 32.266 32.500 0.104 0.000 0.713 658 K HN 0.552 nan 8.250 nan 0.000 0.442 659 T N 1.886 116.477 114.554 0.061 0.000 2.737 659 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 659 T C 1.820 176.561 174.700 0.068 0.000 1.038 659 T CA 1.352 63.495 62.100 0.071 0.000 1.144 659 T CB -0.161 68.762 68.868 0.091 0.000 0.866 659 T HN 0.162 nan 8.240 nan 0.000 0.434 660 L N 0.465 121.706 121.223 0.031 0.000 2.042 660 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 660 L C 2.520 179.402 176.870 0.020 0.000 1.076 660 L CA 1.287 56.091 54.840 -0.060 0.000 0.749 660 L CB -0.740 41.089 42.059 -0.383 0.000 0.893 660 L HN 0.241 nan 8.230 nan 0.000 0.432 661 L N -0.733 120.566 121.223 0.127 0.000 2.083 661 L HA -0.240 4.100 4.340 -0.000 0.000 0.209 661 L C 2.994 179.918 176.870 0.090 0.000 1.083 661 L CA 1.372 56.317 54.840 0.175 0.000 0.752 661 L CB -0.635 41.504 42.059 0.133 0.000 0.899 661 L HN 0.277 nan 8.230 nan 0.000 0.433 662 Q N -0.051 119.784 119.800 0.058 0.000 2.084 662 Q HA -0.225 4.114 4.340 -0.000 0.000 0.202 662 Q C 2.204 178.217 176.000 0.022 0.000 0.978 662 Q CA 1.856 57.681 55.803 0.036 0.000 0.844 662 Q CB -0.306 28.452 28.738 0.034 0.000 0.898 662 Q HN 0.589 nan 8.270 nan 0.000 0.426 663 M N 0.046 119.648 119.600 0.004 0.000 2.156 663 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 663 M C 2.357 178.599 176.300 -0.095 0.000 1.067 663 M CA 1.907 57.148 55.300 -0.098 0.000 1.131 663 M CB -0.370 32.155 32.600 -0.124 0.000 1.368 663 M HN 0.471 nan 8.290 nan 0.000 0.416 664 V N -2.384 117.546 119.914 0.028 0.000 2.667 664 V HA 0.043 4.163 4.120 -0.000 0.000 0.252 664 V C 2.145 178.394 176.094 0.259 0.000 1.065 664 V CA 1.764 64.144 62.300 0.135 0.000 1.083 664 V CB -2.075 29.872 31.823 0.206 0.000 0.692 664 V HN 0.482 nan 8.190 nan 0.000 0.468 665 G N 0.457 109.352 108.800 0.158 0.000 2.440 665 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.218 665 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.218 665 G C 1.188 176.236 174.900 0.248 0.000 1.154 665 G CA 1.100 46.277 45.100 0.129 0.000 0.767 665 G HN 0.521 nan 8.290 nan 0.000 0.552 666 D N 1.110 121.599 120.400 0.149 0.000 2.116 666 D HA -0.100 4.539 4.640 -0.000 0.000 0.193 666 D C 2.845 179.217 176.300 0.119 0.000 0.998 666 D CA 1.417 55.487 54.000 0.118 0.000 0.836 666 D CB -0.605 40.193 40.800 -0.004 0.000 0.951 666 D HN 0.302 nan 8.370 nan 0.000 0.449 667 A N 1.040 123.925 122.820 0.107 0.000 1.883 667 A HA -0.112 4.207 4.320 -0.000 0.000 0.217 667 A C 2.336 180.057 177.584 0.229 0.000 1.186 667 A CA 2.623 54.757 52.037 0.162 0.000 0.624 667 A CB -0.839 18.283 19.000 0.203 0.000 0.822 667 A HN 0.257 nan 8.150 nan 0.000 0.444 668 A N -0.308 122.700 122.820 0.314 0.000 1.902 668 A HA 0.174 4.493 4.320 -0.000 0.000 0.217 668 A C 2.506 180.112 177.584 0.038 0.000 1.181 668 A CA 2.085 54.166 52.037 0.073 0.000 0.623 668 A CB -0.999 18.076 19.000 0.123 0.000 0.818 668 A HN 1.080 nan 8.150 nan 0.000 0.443 669 A N -0.390 122.524 122.820 0.156 0.000 1.902 669 A HA 0.113 4.433 4.320 -0.000 0.000 0.217 669 A C 2.432 179.897 177.584 -0.197 0.000 1.181 669 A CA 1.962 53.975 52.037 -0.039 0.000 0.623 669 A CB -1.440 17.608 19.000 0.080 0.000 0.818 669 A HN 0.731 nan 8.150 nan 0.000 0.443 670 G N -0.768 107.942 108.800 -0.151 0.000 2.446 670 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 670 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 670 G C 1.500 176.226 174.900 -0.291 0.000 1.168 670 G CA 1.404 46.336 45.100 -0.280 0.000 0.771 670 G HN 0.344 nan 8.290 nan 0.000 0.551 671 M N 0.445 119.819 119.600 -0.378 0.000 2.175 671 M HA 0.027 4.507 4.480 -0.000 0.000 0.264 671 M C 2.224 178.139 176.300 -0.642 0.000 1.063 671 M CA 1.000 55.861 55.300 -0.731 0.000 1.119 671 M CB -1.124 30.542 32.600 -1.556 0.000 1.377 671 M HN 0.454 nan 8.290 nan 0.000 0.415 672 E N -0.453 119.502 120.200 -0.407 0.000 2.077 672 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 672 E C 2.078 178.579 176.600 -0.164 0.000 0.989 672 E CA 1.308 57.611 56.400 -0.161 0.000 0.800 672 E CB -0.213 29.427 29.700 -0.099 0.000 0.746 672 E HN 0.485 nan 8.360 nan 0.000 0.452 673 Y N 1.194 121.269 120.300 -0.375 0.000 2.097 673 Y HA -0.231 4.319 4.550 -0.000 0.000 0.282 673 Y C 2.008 177.698 175.900 -0.350 0.000 1.152 673 Y CA 1.807 59.673 58.100 -0.391 0.000 1.136 673 Y CB -0.307 37.740 38.460 -0.687 0.000 0.975 673 Y HN 0.022 nan 8.280 nan 0.000 0.498 674 L N 0.257 121.302 121.223 -0.298 0.000 2.012 674 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 674 L C 2.620 179.345 176.870 -0.242 0.000 1.073 674 L CA 2.036 56.690 54.840 -0.310 0.000 0.748 674 L CB -0.728 41.288 42.059 -0.071 0.000 0.891 674 L HN 0.356 nan 8.230 nan 0.000 0.431 675 E N 0.218 120.327 120.200 -0.152 0.000 2.118 675 E HA -0.261 4.088 4.350 -0.000 0.000 0.195 675 E C 2.238 178.777 176.600 -0.101 0.000 0.992 675 E CA 1.696 58.072 56.400 -0.040 0.000 0.804 675 E CB 0.049 29.797 29.700 0.079 0.000 0.741 675 E HN 0.529 nan 8.360 nan 0.000 0.458 676 S N -0.042 115.540 115.700 -0.198 0.000 2.447 676 S HA -0.051 4.419 4.470 -0.000 0.000 0.233 676 S C 1.485 175.934 174.600 -0.251 0.000 1.006 676 S CA 0.605 58.679 58.200 -0.209 0.000 0.957 676 S CB 0.047 63.101 63.200 -0.244 0.000 0.773 676 S HN 0.073 nan 8.310 nan 0.000 0.507 677 K N 0.356 120.542 120.400 -0.357 0.000 2.387 677 K HA 0.326 4.646 4.320 -0.000 0.000 0.198 677 K C 0.481 177.030 176.600 -0.085 0.000 1.022 677 K CA 0.215 56.342 56.287 -0.267 0.000 1.128 677 K CB -1.116 31.089 32.500 -0.491 0.000 0.853 677 K HN 0.507 nan 8.250 nan 0.000 0.523 678 C N 0.596 119.859 119.300 -0.061 0.000 4.456 678 C HA -0.183 4.276 4.460 -0.000 0.000 0.288 678 C C 0.918 175.938 174.990 0.050 0.000 1.374 678 C CA -0.283 58.741 59.018 0.010 0.000 1.956 678 C CB -3.151 24.605 27.740 0.025 0.000 1.255 678 C HN 0.654 nan 8.230 nan 0.000 0.788 679 C N 1.450 120.778 119.300 0.046 0.000 2.307 679 C HA 0.749 5.209 4.460 -0.000 0.000 0.340 679 C C 0.145 175.205 174.990 0.116 0.000 1.275 679 C CA -0.432 58.655 59.018 0.115 0.000 1.811 679 C CB -0.387 27.473 27.740 0.199 0.000 2.372 679 C HN 0.489 nan 8.230 nan 0.000 0.531 680 I N 7.101 127.737 120.570 0.110 0.000 2.355 680 I HA 0.254 4.423 4.170 -0.000 0.000 0.288 680 I C 1.282 177.455 176.117 0.094 0.000 0.999 680 I CA -0.328 61.053 61.300 0.134 0.000 1.163 680 I CB 1.048 39.130 38.000 0.137 0.000 1.316 680 I HN 0.813 nan 8.210 nan 0.000 0.454 681 H N 7.303 126.391 119.070 0.031 0.000 2.317 681 H HA 0.066 4.621 4.556 -0.000 0.000 0.304 681 H C 1.022 176.298 175.328 -0.087 0.000 1.067 681 H CA 1.675 57.676 56.048 -0.079 0.000 1.352 681 H CB 0.498 30.168 29.762 -0.153 0.000 1.398 681 H HN 0.624 nan 8.280 nan 0.000 0.510 682 R N -0.821 119.814 120.500 0.226 0.000 3.785 682 R HA -0.166 4.174 4.340 -0.000 0.000 0.476 682 R C -0.332 176.105 176.300 0.228 0.000 0.905 682 R CA 1.274 57.480 56.100 0.177 0.000 1.412 682 R CB -1.559 28.642 30.300 -0.164 0.000 2.077 682 R HN 0.319 nan 8.270 nan 0.000 0.504 683 D N 0.448 121.075 120.400 0.377 0.000 2.837 683 D HA 0.167 4.807 4.640 -0.000 0.000 0.340 683 D C -0.978 175.423 176.300 0.169 0.000 1.451 683 D CA -0.385 53.752 54.000 0.230 0.000 0.798 683 D CB 0.327 41.177 40.800 0.084 0.000 1.169 683 D HN 0.012 nan 8.370 nan 0.000 0.449 684 L N 1.571 122.846 121.223 0.087 0.000 2.360 684 L HA 0.637 4.977 4.340 -0.000 0.000 0.276 684 L C -0.512 176.379 176.870 0.035 0.000 1.121 684 L CA 0.194 54.971 54.840 -0.105 0.000 0.845 684 L CB 0.564 42.599 42.059 -0.040 0.000 1.143 684 L HN 0.150 nan 8.230 nan 0.000 0.452 685 A N 3.842 126.625 122.820 -0.061 0.000 2.597 685 A HA 0.670 4.990 4.320 -0.000 0.000 0.292 685 A C 0.416 178.011 177.584 0.018 0.000 1.057 685 A CA -0.143 51.820 52.037 -0.124 0.000 0.674 685 A CB 0.335 18.836 19.000 -0.832 0.000 1.278 685 A HN 1.031 nan 8.150 nan 0.000 0.416 686 A N 0.876 123.797 122.820 0.168 0.000 1.940 686 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 686 A C 1.933 179.610 177.584 0.155 0.000 1.176 686 A CA 2.069 54.258 52.037 0.253 0.000 0.631 686 A CB -0.599 18.515 19.000 0.189 0.000 0.814 686 A HN 1.134 nan 8.150 nan 0.000 0.446 687 R N -0.940 119.574 120.500 0.025 0.000 2.237 687 R HA 0.000 4.340 4.340 -0.000 0.000 0.219 687 R C 0.449 176.750 176.300 0.002 0.000 1.080 687 R CA 1.451 57.553 56.100 0.004 0.000 0.995 687 R CB -0.423 29.834 30.300 -0.071 0.000 0.875 687 R HN 0.318 nan 8.270 nan 0.000 0.462 688 N N 0.060 118.747 118.700 -0.022 0.000 2.270 688 N HA 0.099 4.839 4.740 -0.000 0.000 0.198 688 N C -0.718 174.799 175.510 0.011 0.000 1.117 688 N CA -0.030 53.015 53.050 -0.009 0.000 0.845 688 N CB 0.401 38.869 38.487 -0.032 0.000 0.980 688 N HN 0.170 nan 8.380 nan 0.000 0.486 689 C N 0.775 120.098 119.300 0.038 0.000 2.391 689 C HA 0.613 5.073 4.460 -0.000 0.000 0.339 689 C C 0.360 175.374 174.990 0.039 0.000 1.205 689 C CA -0.939 58.087 59.018 0.013 0.000 1.937 689 C CB 0.787 28.501 27.740 -0.044 0.000 2.341 689 C HN 0.175 nan 8.230 nan 0.000 0.516 690 L N 1.775 122.990 121.223 -0.014 0.000 2.323 690 L HA 0.804 5.144 4.340 -0.000 0.000 0.265 690 L C -0.815 175.996 176.870 -0.099 0.000 1.012 690 L CA -0.694 54.137 54.840 -0.015 0.000 0.820 690 L CB 1.641 43.702 42.059 0.005 0.000 1.334 690 L HN 0.322 nan 8.230 nan 0.000 0.427 691 V N -0.258 119.587 119.914 -0.115 0.000 2.487 691 V HA 0.375 4.495 4.120 -0.000 0.000 0.298 691 V C 0.340 176.347 176.094 -0.146 0.000 1.028 691 V CA -0.680 61.483 62.300 -0.229 0.000 0.860 691 V CB 1.713 33.268 31.823 -0.447 0.000 0.991 691 V HN 0.923 nan 8.190 nan 0.000 0.427 692 T N 0.621 115.095 114.554 -0.135 0.000 2.754 692 T HA 0.224 4.573 4.350 -0.000 0.000 0.286 692 T C 0.974 175.638 174.700 -0.060 0.000 0.997 692 T CA -0.224 61.831 62.100 -0.076 0.000 0.982 692 T CB 0.837 69.667 68.868 -0.063 0.000 1.027 692 T HN 0.688 nan 8.240 nan 0.000 0.529 693 E N 0.108 120.293 120.200 -0.025 0.000 2.267 693 E HA -0.107 4.243 4.350 -0.000 0.000 0.197 693 E C 1.330 177.931 176.600 0.002 0.000 0.998 693 E CA 0.902 57.301 56.400 -0.000 0.000 0.830 693 E CB -0.015 29.689 29.700 0.006 0.000 0.751 693 E HN 0.578 nan 8.360 nan 0.000 0.491 694 K N 0.544 120.934 120.400 -0.017 0.000 2.493 694 K HA 0.101 4.421 4.320 -0.000 0.000 0.207 694 K C -0.223 176.361 176.600 -0.027 0.000 1.033 694 K CA -0.151 56.129 56.287 -0.011 0.000 1.161 694 K CB 0.472 32.964 32.500 -0.014 0.000 0.873 694 K HN -0.023 nan 8.250 nan 0.000 0.491 695 N N 0.492 119.151 118.700 -0.067 0.000 2.725 695 N HA -0.146 4.594 4.740 -0.000 0.000 0.249 695 N C -0.686 174.733 175.510 -0.151 0.000 1.103 695 N CA 0.583 53.547 53.050 -0.144 0.000 0.707 695 N CB -1.711 36.759 38.487 -0.029 0.000 1.043 695 N HN -0.006 nan 8.380 nan 0.000 0.553 696 V N 1.052 120.887 119.914 -0.132 0.000 2.498 696 V HA 0.292 4.412 4.120 -0.000 0.000 0.279 696 V C 0.979 176.965 176.094 -0.180 0.000 1.048 696 V CA -0.715 61.511 62.300 -0.123 0.000 0.967 696 V CB 1.732 33.507 31.823 -0.080 0.000 0.988 696 V HN 0.277 nan 8.190 nan 0.000 0.473 697 L N 6.077 127.175 121.223 -0.209 0.000 2.326 697 L HA 0.513 4.852 4.340 -0.000 0.000 0.278 697 L C -0.117 176.668 176.870 -0.143 0.000 1.092 697 L CA -0.148 54.528 54.840 -0.273 0.000 0.810 697 L CB 0.667 42.463 42.059 -0.438 0.000 1.153 697 L HN 0.608 nan 8.230 nan 0.000 0.439 698 K N 5.960 126.294 120.400 -0.110 0.000 2.378 698 K HA 0.488 4.808 4.320 -0.000 0.000 0.252 698 K C -1.109 175.495 176.600 0.006 0.000 0.931 698 K CA -0.713 55.561 56.287 -0.023 0.000 0.794 698 K CB 2.449 34.950 32.500 0.001 0.000 1.181 698 K HN 0.530 nan 8.250 nan 0.000 0.425 699 I N 1.554 122.165 120.570 0.068 0.000 2.474 699 I HA 0.073 4.242 4.170 -0.000 0.000 0.287 699 I C 0.632 176.915 176.117 0.276 0.000 1.048 699 I CA 0.340 61.691 61.300 0.085 0.000 1.383 699 I CB 1.372 39.404 38.000 0.052 0.000 1.412 699 I HN 0.584 nan 8.210 nan 0.000 0.531 700 S N 3.090 118.907 115.700 0.196 0.000 2.971 700 S HA 0.281 4.750 4.470 -0.000 0.000 0.320 700 S C -0.669 174.066 174.600 0.224 0.000 1.111 700 S CA -0.446 57.932 58.200 0.298 0.000 0.870 700 S CB 1.051 64.350 63.200 0.166 0.000 1.331 700 S HN 0.764 nan 8.310 nan 0.000 0.635 701 D N 0.322 120.847 120.400 0.209 0.000 2.980 701 D HA -0.170 4.470 4.640 -0.000 0.000 0.218 701 D C -0.389 175.872 176.300 -0.065 0.000 1.225 701 D CA 0.456 54.525 54.000 0.115 0.000 0.804 701 D CB -1.148 39.692 40.800 0.067 0.000 0.906 701 D HN 0.425 nan 8.370 nan 0.000 0.396 702 F N -0.249 119.650 119.950 -0.086 0.000 2.731 702 F HA 0.249 4.776 4.527 -0.000 0.000 0.304 702 F C 2.332 178.003 175.800 -0.216 0.000 1.133 702 F CA 0.406 58.257 58.000 -0.249 0.000 1.380 702 F CB 0.219 39.131 39.000 -0.148 0.000 1.079 702 F HN 0.330 nan 8.300 nan 0.000 0.550 703 G N -0.025 108.774 108.800 -0.001 0.000 2.442 703 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 703 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 703 G C 1.617 176.520 174.900 0.005 0.000 1.141 703 G CA 0.523 45.669 45.100 0.076 0.000 0.763 703 G HN 0.318 nan 8.290 nan 0.000 0.554 704 M N 1.478 121.010 119.600 -0.113 0.000 2.556 704 M HA 0.109 4.589 4.480 -0.000 0.000 0.245 704 M C 1.322 177.454 176.300 -0.281 0.000 1.128 704 M CA -0.051 55.141 55.300 -0.180 0.000 1.069 704 M CB 0.259 32.748 32.600 -0.184 0.000 1.469 704 M HN 0.274 nan 8.290 nan 0.000 0.494 705 S N 1.607 117.142 115.700 -0.274 0.000 2.572 705 S HA 0.369 4.839 4.470 -0.000 0.000 0.279 705 S C -0.046 174.422 174.600 -0.220 0.000 1.341 705 S CA -0.454 57.605 58.200 -0.236 0.000 1.043 705 S CB 1.066 64.208 63.200 -0.097 0.000 0.887 705 S HN 0.261 nan 8.310 nan 0.000 0.516 706 R N 1.224 121.587 120.500 -0.228 0.000 2.651 706 R HA 0.418 4.758 4.340 -0.000 0.000 0.278 706 R C -1.037 175.217 176.300 -0.076 0.000 1.010 706 R CA -0.508 55.431 56.100 -0.269 0.000 0.896 706 R CB 1.776 31.652 30.300 -0.706 0.000 1.211 706 R HN 0.932 nan 8.270 nan 0.000 0.456 707 E N 2.215 122.403 120.200 -0.020 0.000 2.156 707 E HA 0.185 4.535 4.350 -0.000 0.000 0.279 707 E C -0.913 175.725 176.600 0.064 0.000 0.965 707 E CA -0.273 56.152 56.400 0.042 0.000 0.789 707 E CB 0.957 30.682 29.700 0.041 0.000 1.098 707 E HN 0.258 nan 8.360 nan 0.000 0.397 708 E N 3.349 123.598 120.200 0.082 0.000 2.283 708 E HA 0.211 4.561 4.350 -0.000 0.000 0.258 708 E C -0.043 176.600 176.600 0.072 0.000 0.893 708 E CA -0.328 56.131 56.400 0.098 0.000 0.798 708 E CB 1.757 31.545 29.700 0.147 0.000 1.242 708 E HN 0.647 nan 8.360 nan 0.000 0.414 709 A N 2.686 125.540 122.820 0.056 0.000 1.978 709 A HA -0.170 4.149 4.320 -0.000 0.000 0.220 709 A C 1.114 178.722 177.584 0.040 0.000 1.170 709 A CA 1.448 53.509 52.037 0.040 0.000 0.636 709 A CB 0.048 19.067 19.000 0.032 0.000 0.810 709 A HN 0.346 nan 8.150 nan 0.000 0.448 710 D N -1.873 118.556 120.400 0.048 0.000 2.342 710 D HA 0.317 4.957 4.640 -0.000 0.000 0.221 710 D C 1.278 177.610 176.300 0.054 0.000 1.101 710 D CA 0.927 54.952 54.000 0.043 0.000 0.837 710 D CB 0.303 41.124 40.800 0.036 0.000 0.938 710 D HN 0.567 nan 8.370 nan 0.000 0.508 711 G N 0.164 109.006 108.800 0.070 0.000 2.176 711 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.253 711 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.253 711 G C 0.255 175.221 174.900 0.110 0.000 0.979 711 G CA 0.197 45.346 45.100 0.083 0.000 0.641 711 G HN 0.279 nan 8.290 nan 0.000 0.530 712 V N 0.381 120.364 119.914 0.116 0.000 2.531 712 V HA 0.593 4.713 4.120 -0.000 0.000 0.301 712 V C -0.645 175.562 176.094 0.188 0.000 1.034 712 V CA -1.074 61.309 62.300 0.138 0.000 0.865 712 V CB 1.875 33.748 31.823 0.083 0.000 0.995 712 V HN 0.366 nan 8.190 nan 0.000 0.424 713 Y N 3.970 124.342 120.300 0.119 0.000 2.335 713 Y HA 0.711 5.260 4.550 -0.001 0.000 0.339 713 Y C 0.346 176.339 175.900 0.154 0.000 0.987 713 Y CA -0.599 57.570 58.100 0.115 0.000 1.140 713 Y CB 1.313 39.832 38.460 0.098 0.000 1.173 713 Y HN 0.732 nan 8.280 nan 0.000 0.486 714 A N 5.717 128.234 122.820 -0.505 0.000 2.279 714 A HA 0.698 5.017 4.320 -0.000 0.000 0.306 714 A C -0.019 177.180 177.584 -0.642 0.000 1.300 714 A CA -0.203 51.618 52.037 -0.359 0.000 0.925 714 A CB -0.439 18.442 19.000 -0.199 0.000 1.152 714 A HN 1.013 nan 8.150 nan 0.000 0.544 715 A N 2.270 124.953 122.820 -0.228 0.000 2.466 715 A HA 0.415 4.735 4.320 -0.000 0.000 0.238 715 A C 1.634 179.192 177.584 -0.042 0.000 1.074 715 A CA 0.351 52.365 52.037 -0.038 0.000 0.774 715 A CB 0.003 19.176 19.000 0.288 0.000 1.015 715 A HN 1.900 nan 8.150 nan 0.000 0.498 716 S N 1.355 117.069 115.700 0.023 0.000 2.419 716 S HA 0.181 4.651 4.470 -0.000 0.000 0.233 716 S C 1.599 176.218 174.600 0.032 0.000 1.016 716 S CA 1.508 59.722 58.200 0.024 0.000 0.974 716 S CB -0.489 62.742 63.200 0.053 0.000 0.786 716 S HN 2.646 nan 8.310 nan 0.000 0.492 717 G N 0.248 109.081 108.800 0.055 0.000 2.241 717 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.244 717 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.244 717 G C 0.855 175.781 174.900 0.043 0.000 0.998 717 G CA 0.088 45.218 45.100 0.049 0.000 0.621 717 G HN 1.238 nan 8.290 nan 0.000 0.519 718 G N -0.207 108.619 108.800 0.043 0.000 3.042 718 G HA2 0.457 4.417 3.960 -0.000 0.000 0.212 718 G HA3 0.457 4.417 3.960 -0.000 0.000 0.212 718 G C 0.646 175.563 174.900 0.029 0.000 1.166 718 G CA 0.422 45.541 45.100 0.032 0.000 0.767 718 G HN 0.903 nan 8.290 nan 0.000 0.546 719 L N 1.740 122.987 121.223 0.040 0.000 2.499 719 L HA 0.517 4.856 4.340 -0.000 0.000 0.273 719 L C 0.844 177.724 176.870 0.017 0.000 1.195 719 L CA 0.218 55.074 54.840 0.027 0.000 0.882 719 L CB 0.191 42.276 42.059 0.044 0.000 1.133 719 L HN 0.267 nan 8.230 nan 0.000 0.483 720 R N 3.050 123.546 120.500 -0.005 0.000 2.674 720 R HA 0.511 4.851 4.340 -0.000 0.000 0.266 720 R C 0.297 176.590 176.300 -0.012 0.000 1.016 720 R CA -0.136 55.959 56.100 -0.009 0.000 1.062 720 R CB 0.229 30.515 30.300 -0.023 0.000 1.142 720 R HN 0.693 nan 8.270 nan 0.000 0.517 721 Q N -0.872 118.926 119.800 -0.003 0.000 2.434 721 Q HA -0.122 4.218 4.340 -0.000 0.000 0.299 721 Q C -0.245 175.767 176.000 0.020 0.000 1.286 721 Q CA 0.857 56.661 55.803 0.002 0.000 0.872 721 Q CB -2.442 26.283 28.738 -0.022 0.000 1.193 721 Q HN 0.553 nan 8.270 nan 0.000 0.466 722 V N 2.547 122.486 119.914 0.042 0.000 2.599 722 V HA 0.029 4.149 4.120 -0.000 0.000 0.300 722 V C -1.131 175.028 176.094 0.108 0.000 1.034 722 V CA -0.350 61.996 62.300 0.078 0.000 1.115 722 V CB 0.644 32.523 31.823 0.093 0.000 0.934 722 V HN 0.191 nan 8.190 nan 0.000 0.485 723 P HA 0.133 nan 4.420 nan 0.000 0.237 723 P C 0.999 178.499 177.300 0.333 0.000 1.788 723 P CA 0.026 63.261 63.100 0.225 0.000 1.061 723 P CB 0.620 32.415 31.700 0.159 0.000 1.967 724 V N 2.919 122.974 119.914 0.234 0.000 2.282 724 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 724 V C 2.343 178.540 176.094 0.172 0.000 1.057 724 V CA 2.016 64.403 62.300 0.145 0.000 1.032 724 V CB -0.822 31.038 31.823 0.063 0.000 0.645 724 V HN 0.407 nan 8.190 nan 0.000 0.447 725 K N -1.555 118.998 120.400 0.256 0.000 2.439 725 K HA -0.120 4.200 4.320 -0.000 0.000 0.197 725 K C 1.700 178.362 176.600 0.103 0.000 1.041 725 K CA 0.988 57.339 56.287 0.107 0.000 0.970 725 K CB -0.082 32.424 32.500 0.011 0.000 0.773 725 K HN 0.581 nan 8.250 nan 0.000 0.479 726 W N 1.261 122.717 121.300 0.259 0.000 3.220 726 W HA 0.107 4.767 4.660 -0.000 0.000 0.328 726 W C -0.018 176.721 176.519 0.366 0.000 1.205 726 W CA -0.031 57.510 57.345 0.327 0.000 1.773 726 W CB 0.557 30.167 29.460 0.250 0.000 1.086 726 W HN -0.174 nan 8.180 nan 0.000 0.622 727 T N 0.997 115.770 114.554 0.365 0.000 2.867 727 T HA 0.538 4.888 4.350 -0.000 0.000 0.282 727 T C 0.268 174.748 174.700 -0.366 0.000 1.000 727 T CA -0.429 61.746 62.100 0.125 0.000 1.042 727 T CB 2.235 71.171 68.868 0.113 0.000 0.973 727 T HN -0.061 nan 8.240 nan 0.000 0.465 728 A N 4.508 126.967 122.820 -0.601 0.000 2.445 728 A HA 0.415 4.735 4.320 -0.000 0.000 0.242 728 A C -0.962 176.066 177.584 -0.928 0.000 1.075 728 A CA -1.167 50.131 52.037 -1.231 0.000 0.777 728 A CB -0.086 18.539 19.000 -0.626 0.000 1.013 728 A HN 0.563 nan 8.150 nan 0.000 0.493 729 P HA -0.207 nan 4.420 nan 0.000 0.215 729 P C 1.160 178.123 177.300 -0.562 0.000 1.153 729 P CA 1.625 64.303 63.100 -0.702 0.000 0.853 729 P CB 0.010 31.300 31.700 -0.684 0.000 0.788 730 E N 0.833 120.715 120.200 -0.531 0.000 2.204 730 E HA -0.145 4.204 4.350 -0.000 0.000 0.195 730 E C 1.877 178.285 176.600 -0.321 0.000 0.990 730 E CA 1.550 57.761 56.400 -0.315 0.000 0.821 730 E CB -1.176 28.422 29.700 -0.170 0.000 0.750 730 E HN 0.169 nan 8.360 nan 0.000 0.477 731 A N 1.778 124.313 122.820 -0.477 0.000 1.898 731 A HA -0.005 4.314 4.320 -0.000 0.000 0.216 731 A C 2.508 179.799 177.584 -0.490 0.000 1.181 731 A CA 1.163 52.769 52.037 -0.717 0.000 0.620 731 A CB -0.588 17.707 19.000 -1.176 0.000 0.819 731 A HN 0.244 nan 8.150 nan 0.000 0.442 732 L N -0.494 120.496 121.223 -0.387 0.000 2.044 732 L HA -0.125 4.214 4.340 -0.000 0.000 0.205 732 L C 2.261 178.966 176.870 -0.275 0.000 1.075 732 L CA 1.039 55.729 54.840 -0.249 0.000 0.747 732 L CB -0.636 41.287 42.059 -0.226 0.000 0.903 732 L HN 0.339 nan 8.230 nan 0.000 0.435 733 N N -0.429 118.007 118.700 -0.439 0.000 2.142 733 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 733 N C 1.094 176.221 175.510 -0.638 0.000 1.023 733 N CA 1.503 54.146 53.050 -0.678 0.000 0.852 733 N CB -0.036 37.741 38.487 -1.183 0.000 0.998 733 N HN 0.346 nan 8.380 nan 0.000 0.424 734 Y N -1.762 118.475 120.300 -0.105 0.000 2.563 734 Y HA 0.394 4.944 4.550 -0.000 0.000 0.250 734 Y C 1.377 177.236 175.900 -0.069 0.000 1.126 734 Y CA -0.315 57.739 58.100 -0.077 0.000 1.231 734 Y CB 0.225 38.638 38.460 -0.079 0.000 1.288 734 Y HN 0.042 nan 8.280 nan 0.000 0.537 735 G N 1.530 110.336 108.800 0.008 0.000 2.160 735 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.251 735 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.251 735 G C 0.376 175.312 174.900 0.060 0.000 1.008 735 G CA 0.145 45.278 45.100 0.055 0.000 0.724 735 G HN 0.350 nan 8.290 nan 0.000 0.514 736 R N 0.181 120.655 120.500 -0.044 0.000 2.235 736 R HA 0.526 4.866 4.340 -0.000 0.000 0.338 736 R C -0.616 175.634 176.300 -0.084 0.000 1.087 736 R CA -0.519 55.578 56.100 -0.006 0.000 0.948 736 R CB -0.009 30.294 30.300 0.004 0.000 1.099 736 R HN 0.255 nan 8.270 nan 0.000 0.483 737 Y N 1.859 122.227 120.300 0.113 0.000 2.361 737 Y HA 0.353 4.903 4.550 -0.000 0.000 0.332 737 Y C 0.499 176.491 175.900 0.153 0.000 1.101 737 Y CA 0.100 58.291 58.100 0.152 0.000 1.137 737 Y CB 2.112 40.714 38.460 0.237 0.000 1.207 737 Y HN 0.716 nan 8.280 nan 0.000 0.463 738 S N -0.976 114.894 115.700 0.284 0.000 2.636 738 S HA 0.262 4.732 4.470 -0.000 0.000 0.268 738 S C 0.034 174.764 174.600 0.217 0.000 1.159 738 S CA -0.733 57.591 58.200 0.207 0.000 0.815 738 S CB 1.090 64.368 63.200 0.130 0.000 1.130 738 S HN 0.415 nan 8.310 nan 0.000 0.471 739 S N 0.632 116.449 115.700 0.195 0.000 2.419 739 S HA -0.084 4.386 4.470 -0.000 0.000 0.233 739 S C 1.484 176.185 174.600 0.169 0.000 1.016 739 S CA 1.706 60.057 58.200 0.251 0.000 0.974 739 S CB -0.576 62.772 63.200 0.247 0.000 0.786 739 S HN 0.743 nan 8.310 nan 0.000 0.492 740 E N 1.274 121.531 120.200 0.095 0.000 2.110 740 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 740 E C 2.374 179.045 176.600 0.119 0.000 0.988 740 E CA 1.438 57.869 56.400 0.051 0.000 0.804 740 E CB -0.192 29.528 29.700 0.034 0.000 0.745 740 E HN 0.638 nan 8.360 nan 0.000 0.458 741 S N 1.134 116.919 115.700 0.142 0.000 2.402 741 S HA -0.163 4.307 4.470 -0.000 0.000 0.229 741 S C 1.485 176.276 174.600 0.318 0.000 1.021 741 S CA 1.123 59.425 58.200 0.170 0.000 0.974 741 S CB -0.127 63.103 63.200 0.050 0.000 0.800 741 S HN 0.082 nan 8.310 nan 0.000 0.484 742 D N 1.588 122.200 120.400 0.352 0.000 2.178 742 D HA -0.015 4.624 4.640 -0.000 0.000 0.201 742 D C 2.052 178.676 176.300 0.539 0.000 0.980 742 D CA 0.774 55.057 54.000 0.473 0.000 0.842 742 D CB -0.467 40.654 40.800 0.535 0.000 0.948 742 D HN 0.319 nan 8.370 nan 0.000 0.472 743 V N 0.842 120.916 119.914 0.266 0.000 2.343 743 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 743 V C 2.191 178.455 176.094 0.283 0.000 1.051 743 V CA 1.309 63.624 62.300 0.026 0.000 1.036 743 V CB -0.468 31.171 31.823 -0.306 0.000 0.654 743 V HN 0.399 nan 8.190 nan 0.000 0.451 744 W N 1.234 122.625 121.300 0.153 0.000 2.317 744 W HA -0.255 4.405 4.660 -0.001 0.000 0.318 744 W C 2.594 179.290 176.519 0.296 0.000 1.227 744 W CA 2.409 59.881 57.345 0.211 0.000 1.269 744 W CB -0.710 28.845 29.460 0.157 0.000 1.155 744 W HN 0.342 nan 8.180 nan 0.000 0.484 745 S N 0.671 116.762 115.700 0.652 0.000 2.374 745 S HA -0.272 4.198 4.470 -0.000 0.000 0.227 745 S C 1.610 176.485 174.600 0.458 0.000 1.037 745 S CA 1.815 60.364 58.200 0.581 0.000 1.024 745 S CB -1.185 62.331 63.200 0.528 0.000 0.861 745 S HN 0.324 nan 8.310 nan 0.000 0.456 746 F N 2.332 122.489 119.950 0.346 0.000 2.126 746 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 746 F C 2.349 178.271 175.800 0.204 0.000 1.096 746 F CA 1.272 59.452 58.000 0.300 0.000 1.255 746 F CB -0.843 38.392 39.000 0.392 0.000 0.997 746 F HN 0.252 nan 8.300 nan 0.000 0.479 747 G N 0.722 109.660 108.800 0.230 0.000 2.418 747 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 747 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 747 G C 1.617 176.592 174.900 0.125 0.000 1.158 747 G CA 1.075 46.175 45.100 -0.001 0.000 0.771 747 G HN 0.326 nan 8.290 nan 0.000 0.545 748 I N 0.618 121.313 120.570 0.208 0.000 2.226 748 I HA -0.088 4.082 4.170 -0.000 0.000 0.245 748 I C 2.642 178.936 176.117 0.295 0.000 1.100 748 I CA 0.700 62.126 61.300 0.211 0.000 1.374 748 I CB -1.273 36.721 38.000 -0.010 0.000 1.057 748 I HN 0.155 nan 8.210 nan 0.000 0.413 749 L N 1.059 122.428 121.223 0.244 0.000 2.012 749 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 749 L C 2.436 179.363 176.870 0.096 0.000 1.073 749 L CA 1.770 56.708 54.840 0.162 0.000 0.748 749 L CB -0.793 41.220 42.059 -0.077 0.000 0.891 749 L HN 0.113 nan 8.230 nan 0.000 0.431 750 L N -2.110 119.117 121.223 0.005 0.000 2.042 750 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 750 L C 2.397 179.469 176.870 0.336 0.000 1.076 750 L CA 1.867 56.806 54.840 0.165 0.000 0.749 750 L CB -0.711 41.439 42.059 0.152 0.000 0.893 750 L HN 0.511 nan 8.230 nan 0.000 0.432 751 W N 1.245 122.639 121.300 0.156 0.000 2.355 751 W HA -0.202 4.458 4.660 -0.001 0.000 0.309 751 W C 2.480 179.068 176.519 0.114 0.000 1.206 751 W CA 1.749 59.203 57.345 0.183 0.000 1.284 751 W CB -0.055 29.527 29.460 0.204 0.000 1.145 751 W HN 0.090 nan 8.180 nan 0.000 0.502 752 E N -0.907 119.498 120.200 0.342 0.000 2.097 752 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 752 E C 1.994 178.516 176.600 -0.130 0.000 1.000 752 E CA 2.188 58.658 56.400 0.117 0.000 0.804 752 E CB -0.549 29.313 29.700 0.271 0.000 0.740 752 E HN 0.263 nan 8.360 nan 0.000 0.454 753 T N 0.516 115.012 114.554 -0.096 0.000 2.701 753 T HA -0.108 4.242 4.350 -0.000 0.000 0.263 753 T C 1.443 175.860 174.700 -0.472 0.000 1.040 753 T CA 1.069 62.988 62.100 -0.302 0.000 1.147 753 T CB -0.318 68.405 68.868 -0.241 0.000 0.865 753 T HN 0.087 nan 8.240 nan 0.000 0.426 754 F N 1.824 121.692 119.950 -0.137 0.000 2.661 754 F HA 0.087 4.614 4.527 -0.001 0.000 0.298 754 F C 2.503 178.131 175.800 -0.287 0.000 1.137 754 F CA 0.385 58.283 58.000 -0.170 0.000 1.454 754 F CB -0.392 38.543 39.000 -0.108 0.000 1.103 754 F HN 0.172 nan 8.300 nan 0.000 0.577 755 S N -0.466 115.021 115.700 -0.355 0.000 2.575 755 S HA 0.094 4.564 4.470 -0.000 0.000 0.215 755 S C 0.911 175.312 174.600 -0.331 0.000 0.966 755 S CA -0.112 57.806 58.200 -0.470 0.000 0.911 755 S CB -0.664 61.966 63.200 -0.949 0.000 0.780 755 S HN 0.344 nan 8.310 nan 0.000 0.514 756 L N 0.683 121.729 121.223 -0.295 0.000 3.634 756 L HA -0.208 4.132 4.340 -0.000 0.000 0.423 756 L C 1.007 177.735 176.870 -0.238 0.000 1.253 756 L CA 0.257 54.939 54.840 -0.263 0.000 0.885 756 L CB -2.291 39.642 42.059 -0.210 0.000 1.789 756 L HN 0.715 nan 8.230 nan 0.000 0.904 757 G N -1.504 107.152 108.800 -0.241 0.000 2.165 757 G HA2 0.023 3.983 3.960 -0.000 0.000 0.226 757 G HA3 0.023 3.983 3.960 -0.000 0.000 0.226 757 G C 0.390 175.243 174.900 -0.079 0.000 1.035 757 G CA 0.129 45.142 45.100 -0.145 0.000 0.744 757 G HN 1.289 nan 8.290 nan 0.000 0.501 758 A N -0.142 122.584 122.820 -0.156 0.000 2.406 758 A HA 0.708 5.028 4.320 -0.000 0.000 0.243 758 A C 0.951 178.656 177.584 0.201 0.000 1.082 758 A CA 0.864 52.865 52.037 -0.060 0.000 0.786 758 A CB 0.441 19.293 19.000 -0.247 0.000 1.029 758 A HN 1.220 nan 8.150 nan 0.000 0.495 759 S N 2.829 118.681 115.700 0.254 0.000 2.475 759 S HA 0.508 4.978 4.470 -0.000 0.000 0.281 759 S C -2.382 172.384 174.600 0.277 0.000 1.198 759 S CA -0.836 57.539 58.200 0.291 0.000 1.063 759 S CB 0.800 64.116 63.200 0.194 0.000 0.972 759 S HN 0.651 nan 8.310 nan 0.000 0.486 760 P HA 0.201 nan 4.420 nan 0.000 0.278 760 P C -0.923 176.192 177.300 -0.308 0.000 1.238 760 P CA -0.353 62.430 63.100 -0.529 0.000 0.794 760 P CB -0.056 31.111 31.700 -0.888 0.000 0.955 761 Y N 0.109 120.184 120.300 -0.374 0.000 3.001 761 Y HA -0.180 4.370 4.550 -0.001 0.000 0.207 761 Y C -0.973 174.823 175.900 -0.173 0.000 1.231 761 Y CA -0.152 57.770 58.100 -0.296 0.000 1.024 761 Y CB -2.450 35.828 38.460 -0.303 0.000 1.267 761 Y HN 0.445 nan 8.280 nan 0.000 0.501 762 P HA -0.154 nan 4.420 nan 0.000 0.220 762 P C 0.312 177.613 177.300 0.002 0.000 1.148 762 P CA 1.787 64.902 63.100 0.026 0.000 0.803 762 P CB 0.161 31.886 31.700 0.040 0.000 0.782 763 N N -0.790 117.890 118.700 -0.034 0.000 2.322 763 N HA 0.152 4.892 4.740 -0.000 0.000 0.194 763 N C 0.156 175.623 175.510 -0.071 0.000 1.126 763 N CA -0.084 52.936 53.050 -0.050 0.000 0.845 763 N CB -0.028 38.418 38.487 -0.068 0.000 0.976 763 N HN 0.168 nan 8.380 nan 0.000 0.475 764 L N 0.427 121.608 121.223 -0.071 0.000 2.362 764 L HA 0.417 4.756 4.340 -0.000 0.000 0.271 764 L C 0.478 177.317 176.870 -0.052 0.000 1.002 764 L CA -0.986 53.799 54.840 -0.090 0.000 0.818 764 L CB 1.769 43.727 42.059 -0.170 0.000 1.298 764 L HN 0.058 nan 8.230 nan 0.000 0.420 765 S N 0.754 116.425 115.700 -0.047 0.000 2.606 765 S HA 0.126 4.596 4.470 -0.000 0.000 0.257 765 S C 0.826 175.398 174.600 -0.047 0.000 1.327 765 S CA -0.480 57.703 58.200 -0.029 0.000 0.984 765 S CB 0.687 63.873 63.200 -0.023 0.000 0.941 765 S HN 0.640 nan 8.310 nan 0.000 0.576 766 N N 0.736 119.421 118.700 -0.025 0.000 2.120 766 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 766 N C 1.775 177.249 175.510 -0.061 0.000 1.024 766 N CA 1.572 54.601 53.050 -0.036 0.000 0.852 766 N CB -0.829 37.660 38.487 0.002 0.000 1.003 766 N HN 0.790 nan 8.380 nan 0.000 0.424 767 Q N 1.330 121.104 119.800 -0.045 0.000 2.079 767 Q HA -0.038 4.302 4.340 -0.000 0.000 0.200 767 Q C 1.786 177.753 176.000 -0.055 0.000 0.974 767 Q CA 1.489 57.263 55.803 -0.048 0.000 0.840 767 Q CB -0.207 28.511 28.738 -0.033 0.000 0.898 767 Q HN 0.420 nan 8.270 nan 0.000 0.430 768 Q N -1.022 118.744 119.800 -0.057 0.000 2.124 768 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 768 Q C 1.929 177.887 176.000 -0.071 0.000 0.977 768 Q CA 1.767 57.537 55.803 -0.055 0.000 0.850 768 Q CB -0.001 28.698 28.738 -0.064 0.000 0.901 768 Q HN 0.418 nan 8.270 nan 0.000 0.429 769 T N 0.614 115.077 114.554 -0.151 0.000 2.746 769 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 769 T C 1.678 176.272 174.700 -0.177 0.000 1.039 769 T CA 1.062 62.992 62.100 -0.283 0.000 1.142 769 T CB -0.098 68.468 68.868 -0.503 0.000 0.866 769 T HN 0.259 nan 8.240 nan 0.000 0.444 770 R N 0.971 121.390 120.500 -0.135 0.000 2.073 770 R HA -0.060 4.280 4.340 -0.000 0.000 0.234 770 R C 2.564 178.828 176.300 -0.061 0.000 1.134 770 R CA 1.424 57.457 56.100 -0.111 0.000 0.952 770 R CB -0.214 30.021 30.300 -0.108 0.000 0.850 770 R HN 0.528 nan 8.270 nan 0.000 0.433 771 E N 0.031 120.212 120.200 -0.032 0.000 2.077 771 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 771 E C 1.696 178.317 176.600 0.034 0.000 0.989 771 E CA 1.136 57.533 56.400 -0.005 0.000 0.800 771 E CB -0.184 29.518 29.700 0.003 0.000 0.746 771 E HN 0.204 nan 8.360 nan 0.000 0.452 772 F N 1.208 121.094 119.950 -0.106 0.000 2.095 772 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 772 F C 2.085 177.842 175.800 -0.071 0.000 1.104 772 F CA 1.133 59.078 58.000 -0.091 0.000 1.232 772 F CB -0.382 38.546 39.000 -0.121 0.000 0.987 772 F HN -0.202 nan 8.300 nan 0.000 0.475 773 V N 0.551 120.393 119.914 -0.120 0.000 2.343 773 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 773 V C 2.415 178.463 176.094 -0.077 0.000 1.051 773 V CA 2.027 64.245 62.300 -0.137 0.000 1.036 773 V CB -0.662 31.168 31.823 0.012 0.000 0.654 773 V HN 0.274 nan 8.190 nan 0.000 0.451 774 E N 0.435 120.602 120.200 -0.054 0.000 2.160 774 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 774 E C 2.099 178.598 176.600 -0.169 0.000 0.991 774 E CA 1.053 57.405 56.400 -0.081 0.000 0.810 774 E CB -0.247 29.418 29.700 -0.058 0.000 0.742 774 E HN 0.595 nan 8.360 nan 0.000 0.466 775 K N -0.739 119.564 120.400 -0.162 0.000 2.525 775 K HA 0.049 4.369 4.320 -0.000 0.000 0.192 775 K C 1.105 177.579 176.600 -0.210 0.000 1.029 775 K CA 0.556 56.742 56.287 -0.167 0.000 1.029 775 K CB 0.349 32.773 32.500 -0.127 0.000 0.814 775 K HN 0.236 nan 8.250 nan 0.000 0.503 776 G N 0.800 109.451 108.800 -0.249 0.000 2.179 776 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.220 776 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.220 776 G C 0.386 175.064 174.900 -0.371 0.000 0.990 776 G CA -0.385 44.580 45.100 -0.225 0.000 0.646 776 G HN 0.459 nan 8.290 nan 0.000 0.517 777 G N 0.250 108.598 108.800 -0.754 0.000 2.380 777 G HA2 0.483 4.443 3.960 -0.000 0.000 0.242 777 G HA3 0.483 4.443 3.960 -0.000 0.000 0.242 777 G C 0.149 174.521 174.900 -0.880 0.000 1.298 777 G CA 0.182 44.384 45.100 -1.497 0.000 0.878 777 G HN 0.417 nan 8.290 nan 0.000 0.542 778 R N 0.981 121.215 120.500 -0.443 0.000 2.817 778 R HA 0.350 4.690 4.340 -0.000 0.000 0.268 778 R C -0.224 175.926 176.300 -0.250 0.000 1.027 778 R CA -1.080 54.744 56.100 -0.461 0.000 0.928 778 R CB 1.208 31.082 30.300 -0.708 0.000 1.228 778 R HN 0.447 nan 8.270 nan 0.000 0.469 779 L N 3.606 124.393 121.223 -0.727 0.000 2.483 779 L HA 0.183 4.523 4.340 -0.000 0.000 0.276 779 L C -1.554 175.327 176.870 0.018 0.000 1.213 779 L CA -1.142 53.314 54.840 -0.639 0.000 0.843 779 L CB 0.170 41.385 42.059 -1.406 0.000 1.107 779 L HN 0.260 nan 8.230 nan 0.000 0.487 780 P HA 0.027 nan 4.420 nan 0.000 0.278 780 P C -0.833 176.632 177.300 0.274 0.000 1.258 780 P CA -0.753 62.489 63.100 0.238 0.000 0.811 780 P CB 1.067 32.858 31.700 0.152 0.000 1.063 781 C N 3.150 122.279 119.300 -0.286 0.000 2.624 781 C HA 0.271 4.731 4.460 -0.000 0.000 0.397 781 C C -1.951 172.909 174.990 -0.217 0.000 1.331 781 C CA -1.207 57.408 59.018 -0.670 0.000 1.716 781 C CB -1.516 25.455 27.740 -1.282 0.000 2.452 781 C HN 0.412 nan 8.230 nan 0.000 0.586 782 P HA 0.120 nan 4.420 nan 0.000 0.269 782 P C 0.754 177.977 177.300 -0.127 0.000 1.209 782 P CA 0.189 63.194 63.100 -0.160 0.000 0.776 782 P CB 0.446 32.000 31.700 -0.243 0.000 0.876 783 E N 0.879 121.018 120.200 -0.102 0.000 2.108 783 E HA -0.215 4.135 4.350 -0.000 0.000 0.203 783 E C 1.296 177.865 176.600 -0.052 0.000 1.022 783 E CA 1.391 57.747 56.400 -0.073 0.000 0.823 783 E CB -0.280 29.385 29.700 -0.059 0.000 0.744 783 E HN 0.453 nan 8.360 nan 0.000 0.456 784 L N 0.131 121.335 121.223 -0.030 0.000 2.591 784 L HA 0.064 4.404 4.340 -0.000 0.000 0.228 784 L C 1.013 177.912 176.870 0.048 0.000 1.133 784 L CA -0.503 54.352 54.840 0.024 0.000 0.880 784 L CB 0.317 42.405 42.059 0.049 0.000 1.033 784 L HN 0.147 nan 8.230 nan 0.000 0.450 785 C N 2.140 121.421 119.300 -0.032 0.000 2.482 785 C HA 0.334 4.794 4.460 -0.000 0.000 0.378 785 C C -1.719 173.152 174.990 -0.198 0.000 1.284 785 C CA -1.773 57.130 59.018 -0.192 0.000 1.826 785 C CB 0.046 27.708 27.740 -0.131 0.000 2.473 785 C HN 0.074 nan 8.230 nan 0.000 0.562 786 P HA 0.099 nan 4.420 nan 0.000 0.266 786 P C 0.478 177.730 177.300 -0.080 0.000 1.195 786 P CA 0.306 63.328 63.100 -0.130 0.000 0.768 786 P CB 0.586 32.209 31.700 -0.128 0.000 0.838 787 D N 2.093 122.485 120.400 -0.013 0.000 2.149 787 D HA -0.212 4.428 4.640 -0.000 0.000 0.194 787 D C 1.874 178.195 176.300 0.035 0.000 1.001 787 D CA 2.122 56.143 54.000 0.036 0.000 0.849 787 D CB -0.623 40.196 40.800 0.032 0.000 0.939 787 D HN 0.407 nan 8.370 nan 0.000 0.449 788 A N 0.366 123.181 122.820 -0.008 0.000 1.969 788 A HA -0.099 4.220 4.320 -0.000 0.000 0.218 788 A C 2.514 180.058 177.584 -0.066 0.000 1.169 788 A CA 1.036 53.057 52.037 -0.028 0.000 0.635 788 A CB -0.499 18.490 19.000 -0.019 0.000 0.810 788 A HN 0.164 nan 8.150 nan 0.000 0.445 789 V N -1.415 118.431 119.914 -0.114 0.000 2.379 789 V HA -0.184 3.935 4.120 -0.000 0.000 0.245 789 V C 2.229 178.258 176.094 -0.108 0.000 1.044 789 V CA 1.869 64.064 62.300 -0.174 0.000 1.036 789 V CB -0.936 30.618 31.823 -0.448 0.000 0.664 789 V HN 0.599 nan 8.190 nan 0.000 0.453 790 F N 1.447 121.282 119.950 -0.192 0.000 2.126 790 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 790 F C 2.578 178.282 175.800 -0.160 0.000 1.096 790 F CA 1.596 59.510 58.000 -0.142 0.000 1.255 790 F CB -0.361 38.601 39.000 -0.064 0.000 0.997 790 F HN -0.009 nan 8.300 nan 0.000 0.479 791 R N -0.286 120.114 120.500 -0.167 0.000 2.096 791 R HA -0.212 4.127 4.340 -0.000 0.000 0.240 791 R C 2.156 178.267 176.300 -0.315 0.000 1.139 791 R CA 1.763 57.720 56.100 -0.238 0.000 0.952 791 R CB -1.111 29.129 30.300 -0.100 0.000 0.854 791 R HN 0.334 nan 8.270 nan 0.000 0.436 792 L N 0.953 122.027 121.223 -0.249 0.000 2.017 792 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 792 L C 2.424 179.066 176.870 -0.380 0.000 1.073 792 L CA 1.652 56.351 54.840 -0.236 0.000 0.745 792 L CB -0.417 41.564 42.059 -0.130 0.000 0.894 792 L HN 0.160 nan 8.230 nan 0.000 0.432 793 M N -0.865 118.437 119.600 -0.498 0.000 2.082 793 M HA -0.291 4.189 4.480 -0.000 0.000 0.258 793 M C 2.116 177.506 176.300 -1.516 0.000 1.069 793 M CA 2.099 56.882 55.300 -0.862 0.000 1.102 793 M CB -0.207 31.938 32.600 -0.759 0.000 1.336 793 M HN 0.362 nan 8.290 nan 0.000 0.404 794 E N -0.385 119.007 120.200 -1.347 0.000 2.110 794 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 794 E C 1.989 178.194 176.600 -0.660 0.000 0.988 794 E CA 1.529 57.253 56.400 -1.125 0.000 0.804 794 E CB -0.182 29.125 29.700 -0.656 0.000 0.745 794 E HN 0.697 nan 8.360 nan 0.000 0.458 795 Q N -0.105 119.409 119.800 -0.476 0.000 2.119 795 Q HA -0.132 4.208 4.340 -0.000 0.000 0.201 795 Q C 2.391 178.244 176.000 -0.245 0.000 0.972 795 Q CA 1.235 56.879 55.803 -0.265 0.000 0.847 795 Q CB -0.156 28.462 28.738 -0.199 0.000 0.903 795 Q HN 0.323 nan 8.270 nan 0.000 0.433 796 C N 0.244 119.328 119.300 -0.360 0.000 2.411 796 C HA -0.135 4.324 4.460 -0.000 0.000 0.279 796 C C 1.638 176.523 174.990 -0.175 0.000 1.288 796 C CA 0.482 59.355 59.018 -0.241 0.000 1.764 796 C CB -1.217 26.381 27.740 -0.237 0.000 1.974 796 C HN 0.766 nan 8.230 nan 0.000 0.498 797 W N 1.217 122.291 121.300 -0.376 0.000 3.015 797 W HA 0.721 5.381 4.660 -0.001 0.000 0.429 797 W C 0.312 176.732 176.519 -0.166 0.000 0.976 797 W CA -1.550 55.378 57.345 -0.695 0.000 2.086 797 W CB -1.322 27.306 29.460 -1.388 0.000 1.125 797 W HN 0.114 nan 8.180 nan 0.000 0.721 798 A N 1.106 124.050 122.820 0.206 0.000 2.511 798 A HA 0.041 4.360 4.320 -0.000 0.000 0.242 798 A C 0.827 178.656 177.584 0.408 0.000 1.069 798 A CA 0.050 52.239 52.037 0.253 0.000 0.763 798 A CB 0.058 19.140 19.000 0.136 0.000 1.001 798 A HN 0.590 nan 8.150 nan 0.000 0.498 799 Y N 1.357 121.817 120.300 0.266 0.000 2.181 799 Y HA -0.097 4.453 4.550 -0.000 0.000 0.288 799 Y C 0.839 176.827 175.900 0.147 0.000 1.146 799 Y CA 1.861 60.100 58.100 0.232 0.000 1.164 799 Y CB 0.271 38.805 38.460 0.123 0.000 0.982 799 Y HN 0.614 nan 8.280 nan 0.000 0.515 800 E N 1.534 121.862 120.200 0.213 0.000 2.223 800 E HA 0.068 4.417 4.350 -0.000 0.000 0.282 800 E C -1.709 174.928 176.600 0.062 0.000 1.046 800 E CA -2.253 54.207 56.400 0.101 0.000 0.857 800 E CB 0.799 30.575 29.700 0.127 0.000 1.055 800 E HN 0.244 nan 8.360 nan 0.000 0.409 801 P HA -0.114 nan 4.420 nan 0.000 0.218 801 P C 1.261 178.576 177.300 0.025 0.000 1.149 801 P CA 1.014 64.129 63.100 0.025 0.000 0.817 801 P CB 0.243 31.940 31.700 -0.004 0.000 0.785 802 G N 0.028 108.841 108.800 0.022 0.000 2.498 802 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.219 802 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.219 802 G C 1.468 176.376 174.900 0.013 0.000 1.119 802 G CA 0.442 45.551 45.100 0.015 0.000 0.766 802 G HN 0.247 nan 8.290 nan 0.000 0.552 803 Q N -0.023 119.793 119.800 0.027 0.000 2.425 803 Q HA 0.132 4.472 4.340 -0.000 0.000 0.204 803 Q C 1.015 177.016 176.000 0.002 0.000 0.933 803 Q CA 0.114 55.929 55.803 0.022 0.000 0.939 803 Q CB 0.335 29.100 28.738 0.046 0.000 1.044 803 Q HN 0.465 nan 8.270 nan 0.000 0.513 804 R N 2.025 122.525 120.500 -0.000 0.000 2.490 804 R HA 0.244 4.584 4.340 -0.000 0.000 0.278 804 R C -2.031 174.220 176.300 -0.082 0.000 1.069 804 R CA -1.427 54.652 56.100 -0.035 0.000 1.080 804 R CB -0.057 30.237 30.300 -0.010 0.000 1.030 804 R HN 0.000 nan 8.270 nan 0.000 0.491 805 P HA 0.015 nan 4.420 nan 0.000 0.274 805 P C -0.550 176.629 177.300 -0.202 0.000 1.246 805 P CA -0.419 62.600 63.100 -0.136 0.000 0.795 805 P CB 0.905 32.522 31.700 -0.139 0.000 1.006 806 S N 0.115 115.720 115.700 -0.157 0.000 2.614 806 S HA 0.221 4.691 4.470 -0.000 0.000 0.265 806 S C 1.065 175.534 174.600 -0.219 0.000 1.303 806 S CA -0.381 57.710 58.200 -0.180 0.000 1.000 806 S CB -0.099 63.064 63.200 -0.063 0.000 0.935 806 S HN 0.319 nan 8.310 nan 0.000 0.551 807 F N 0.613 120.512 119.950 -0.084 0.000 2.293 807 F HA -0.056 4.471 4.527 -0.001 0.000 0.300 807 F C 2.815 178.570 175.800 -0.075 0.000 1.086 807 F CA 1.098 59.015 58.000 -0.139 0.000 1.375 807 F CB -0.287 38.630 39.000 -0.139 0.000 1.045 807 F HN 0.559 nan 8.300 nan 0.000 0.516 808 S N -0.648 115.124 115.700 0.120 0.000 2.368 808 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 808 S C 2.066 176.726 174.600 0.100 0.000 1.029 808 S CA 1.726 59.983 58.200 0.095 0.000 0.988 808 S CB -0.603 62.628 63.200 0.051 0.000 0.838 808 S HN 0.332 nan 8.310 nan 0.000 0.462 809 T N 2.842 117.418 114.554 0.037 0.000 2.708 809 T HA 0.002 4.352 4.350 -0.000 0.000 0.266 809 T C 1.762 176.469 174.700 0.012 0.000 1.037 809 T CA 1.175 63.283 62.100 0.014 0.000 1.146 809 T CB -0.478 68.373 68.868 -0.030 0.000 0.865 809 T HN 0.286 nan 8.240 nan 0.000 0.435 810 I N -0.107 120.451 120.570 -0.020 0.000 2.127 810 I HA -0.230 3.939 4.170 -0.000 0.000 0.241 810 I C 2.244 178.379 176.117 0.029 0.000 1.075 810 I CA 1.707 62.982 61.300 -0.041 0.000 1.334 810 I CB -0.423 37.471 38.000 -0.177 0.000 1.040 810 I HN 0.242 nan 8.210 nan 0.000 0.405 811 Y N 1.611 121.896 120.300 -0.025 0.000 2.128 811 Y HA -0.316 4.234 4.550 -0.000 0.000 0.284 811 Y C 2.682 178.598 175.900 0.027 0.000 1.154 811 Y CA 1.799 59.907 58.100 0.013 0.000 1.149 811 Y CB -0.278 38.193 38.460 0.018 0.000 0.976 811 Y HN 0.182 nan 8.280 nan 0.000 0.505 812 Q N -0.542 119.351 119.800 0.155 0.000 2.124 812 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 812 Q C 2.105 178.088 176.000 -0.029 0.000 0.977 812 Q CA 1.654 57.498 55.803 0.069 0.000 0.850 812 Q CB -0.147 28.659 28.738 0.112 0.000 0.901 812 Q HN 0.460 nan 8.270 nan 0.000 0.429 813 E N 1.153 121.339 120.200 -0.022 0.000 2.047 813 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 813 E C 1.830 178.404 176.600 -0.044 0.000 0.987 813 E CA 0.903 57.286 56.400 -0.029 0.000 0.799 813 E CB -0.247 29.438 29.700 -0.026 0.000 0.752 813 E HN 0.263 nan 8.360 nan 0.000 0.449 814 L N 0.488 121.678 121.223 -0.056 0.000 2.042 814 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 814 L C 2.876 179.690 176.870 -0.094 0.000 1.076 814 L CA 1.938 56.749 54.840 -0.047 0.000 0.749 814 L CB -0.563 41.487 42.059 -0.014 0.000 0.893 814 L HN 0.339 nan 8.230 nan 0.000 0.432 815 Q N -0.240 119.431 119.800 -0.215 0.000 2.061 815 Q HA -0.210 4.129 4.340 -0.000 0.000 0.204 815 Q C 2.295 178.254 176.000 -0.068 0.000 0.984 815 Q CA 2.207 57.894 55.803 -0.194 0.000 0.846 815 Q CB 0.051 28.604 28.738 -0.309 0.000 0.902 815 Q HN 0.435 nan 8.270 nan 0.000 0.421 816 S N 0.532 116.204 115.700 -0.046 0.000 2.368 816 S HA -0.135 4.334 4.470 -0.000 0.000 0.225 816 S C 1.857 176.467 174.600 0.016 0.000 1.030 816 S CA 1.299 59.494 58.200 -0.009 0.000 0.999 816 S CB -0.262 62.934 63.200 -0.006 0.000 0.844 816 S HN 0.379 nan 8.310 nan 0.000 0.459 817 I N 1.185 121.768 120.570 0.022 0.000 2.226 817 I HA -0.180 3.989 4.170 -0.000 0.000 0.245 817 I C 2.741 178.955 176.117 0.162 0.000 1.100 817 I CA 1.144 62.489 61.300 0.075 0.000 1.374 817 I CB -0.310 37.715 38.000 0.041 0.000 1.057 817 I HN 0.193 nan 8.210 nan 0.000 0.413 818 R N 1.608 122.166 120.500 0.098 0.000 2.096 818 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 818 R C 2.123 178.499 176.300 0.126 0.000 1.127 818 R CA 1.475 57.648 56.100 0.120 0.000 0.968 818 R CB -0.063 30.267 30.300 0.050 0.000 0.861 818 R HN 0.299 nan 8.270 nan 0.000 0.440 819 K N 0.346 120.787 120.400 0.069 0.000 2.360 819 K HA -0.137 4.183 4.320 -0.000 0.000 0.201 819 K C 1.239 177.859 176.600 0.033 0.000 1.046 819 K CA 1.270 57.584 56.287 0.045 0.000 0.945 819 K CB 0.001 32.516 32.500 0.024 0.000 0.750 819 K HN 0.307 nan 8.250 nan 0.000 0.464 820 R N -0.191 120.332 120.500 0.037 0.000 2.893 820 R HA 0.207 4.547 4.340 -0.000 0.000 0.317 820 R C -0.638 175.531 176.300 -0.218 0.000 1.239 820 R CA -0.189 55.874 56.100 -0.062 0.000 1.128 820 R CB -0.080 30.166 30.300 -0.089 0.000 1.377 820 R HN 0.094 nan 8.270 nan 0.000 0.583 821 H N 0.000 119.079 119.070 0.015 0.000 2.539 821 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 821 H CA 0.000 56.063 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