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 1xhk_1_A DATA FIRST_RESID 456 DATA SEQUENCE EPKVGVIYGL AVLGAGGIGD VTKIIVQILE SKNPGTHLLN ISGDIAKHSI DATA SEQUENCE TLASALSKKL VAEKKLPLPK KDIDLNNKEI YIQFSQSYSK IDGDSATAAV DATA SEQUENCE CLAIISALLD IPLKQDFAIT GSLDLSGNVL AIGGVNEKIE AAKRYGFKRV DATA SEQUENCE IIPEANXIDV IETEGIEIIP VKTLDEIVPL VFDLD 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 456 E HA 0.000 nan 4.350 nan 0.000 0.291 456 E C 0.000 176.642 176.600 0.069 0.000 1.382 456 E CA 0.000 56.434 56.400 0.056 0.000 0.976 456 E CB 0.000 29.735 29.700 0.058 0.000 0.812 457 P HA 0.121 nan 4.420 nan 0.000 0.268 457 P C -1.087 176.248 177.300 0.058 0.000 1.205 457 P CA 0.501 63.645 63.100 0.073 0.000 0.771 457 P CB 0.564 32.307 31.700 0.073 0.000 0.858 458 K N 0.916 121.347 120.400 0.051 0.000 2.422 458 K HA 0.493 4.813 4.320 -0.000 0.000 0.251 458 K C -1.093 175.520 176.600 0.022 0.000 0.933 458 K CA -1.074 55.233 56.287 0.033 0.000 0.798 458 K CB 2.156 34.671 32.500 0.026 0.000 1.238 458 K HN 0.056 nan 8.250 nan 0.000 0.428 459 V N 1.697 121.626 119.914 0.025 0.000 2.530 459 V HA 0.242 4.362 4.120 -0.000 0.000 0.282 459 V C 1.192 177.293 176.094 0.012 0.000 1.048 459 V CA 0.857 63.176 62.300 0.031 0.000 0.997 459 V CB 0.778 32.626 31.823 0.042 0.000 0.987 459 V HN 1.092 nan 8.190 nan 0.000 0.477 460 G N 4.023 112.830 108.800 0.011 0.000 2.168 460 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.257 460 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.257 460 G C -0.078 174.797 174.900 -0.040 0.000 0.997 460 G CA 0.303 45.404 45.100 0.001 0.000 0.708 460 G HN 0.792 nan 8.290 nan 0.000 0.520 461 V N 0.567 120.435 119.914 -0.077 0.000 2.540 461 V HA 0.852 4.972 4.120 -0.000 0.000 0.302 461 V C 0.250 176.202 176.094 -0.237 0.000 1.035 461 V CA -0.577 61.628 62.300 -0.158 0.000 0.873 461 V CB 2.038 33.781 31.823 -0.134 0.000 0.992 461 V HN 0.461 nan 8.190 nan 0.000 0.428 462 I N 3.167 123.505 120.570 -0.386 0.000 3.093 462 I HA 0.558 4.728 4.170 -0.000 0.000 0.308 462 I C -1.931 173.783 176.117 -0.671 0.000 1.303 462 I CA -0.724 60.315 61.300 -0.437 0.000 0.975 462 I CB 2.912 40.768 38.000 -0.240 0.000 1.286 462 I HN 0.569 nan 8.210 nan 0.000 0.459 463 Y N 3.401 123.435 120.300 -0.444 0.000 2.334 463 Y HA 0.644 5.193 4.550 -0.000 0.000 0.336 463 Y C 0.632 176.289 175.900 -0.404 0.000 0.960 463 Y CA -0.387 57.461 58.100 -0.421 0.000 1.164 463 Y CB 1.829 39.990 38.460 -0.499 0.000 1.155 463 Y HN 0.550 nan 8.280 nan 0.000 0.478 464 G N 2.782 111.471 108.800 -0.185 0.000 2.531 464 G HA2 0.742 4.702 3.960 -0.000 0.000 0.313 464 G HA3 0.742 4.702 3.960 -0.000 0.000 0.313 464 G C -1.387 173.471 174.900 -0.069 0.000 1.238 464 G CA -0.885 44.150 45.100 -0.110 0.000 0.994 464 G HN 0.523 nan 8.290 nan 0.000 0.493 465 L N 0.157 121.390 121.223 0.017 0.000 2.441 465 L HA 0.642 4.982 4.340 -0.000 0.000 0.270 465 L C 0.075 176.927 176.870 -0.029 0.000 0.973 465 L CA -0.762 54.056 54.840 -0.038 0.000 0.842 465 L CB 1.981 44.021 42.059 -0.031 0.000 1.239 465 L HN 0.667 nan 8.230 nan 0.000 0.406 466 A N 2.898 125.563 122.820 -0.259 0.000 2.337 466 A HA 0.946 5.266 4.320 -0.000 0.000 0.331 466 A C -0.620 176.852 177.584 -0.187 0.000 1.137 466 A CA -0.646 51.148 52.037 -0.406 0.000 0.807 466 A CB 1.955 20.282 19.000 -1.121 0.000 1.250 466 A HN 0.517 nan 8.150 nan 0.000 0.468 467 V N -0.025 119.829 119.914 -0.100 0.000 2.588 467 V HA 0.799 4.919 4.120 -0.000 0.000 0.304 467 V C -0.478 175.595 176.094 -0.035 0.000 1.042 467 V CA -0.622 61.651 62.300 -0.046 0.000 0.877 467 V CB 0.761 32.583 31.823 -0.003 0.000 0.996 467 V HN 0.802 nan 8.190 nan 0.000 0.425 468 L N 3.135 124.339 121.223 -0.031 0.000 2.260 468 L HA 0.953 5.293 4.340 -0.000 0.000 0.265 468 L C 1.293 178.163 176.870 -0.000 0.000 1.015 468 L CA -0.182 54.649 54.840 -0.014 0.000 0.826 468 L CB 1.526 43.572 42.059 -0.023 0.000 1.373 468 L HN 1.181 nan 8.230 nan 0.000 0.450 469 G N 0.113 108.916 108.800 0.006 0.000 2.586 469 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.308 469 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.308 469 G C 0.805 175.711 174.900 0.010 0.000 1.317 469 G CA 0.399 45.504 45.100 0.008 0.000 0.922 469 G HN 1.005 nan 8.290 nan 0.000 0.551 470 A N -1.041 121.785 122.820 0.009 0.000 1.969 470 A HA 0.509 4.828 4.320 -0.000 0.000 0.218 470 A C 1.776 179.366 177.584 0.010 0.000 1.169 470 A CA 2.543 54.586 52.037 0.010 0.000 0.635 470 A CB -0.486 18.520 19.000 0.009 0.000 0.810 470 A HN 2.634 nan 8.150 nan 0.000 0.445 471 G N -4.223 104.582 108.800 0.007 0.000 2.489 471 G HA2 0.613 4.573 3.960 -0.000 0.000 0.305 471 G HA3 0.613 4.573 3.960 -0.000 0.000 0.305 471 G C -0.209 174.693 174.900 0.004 0.000 1.311 471 G CA 0.039 45.143 45.100 0.007 0.000 0.813 471 G HN 1.850 nan 8.290 nan 0.000 0.480 472 G N -1.341 107.462 108.800 0.004 0.000 2.576 472 G HA2 0.313 4.272 3.960 -0.000 0.000 0.686 472 G HA3 0.313 4.272 3.960 -0.000 0.000 0.686 472 G C -0.169 174.732 174.900 0.002 0.000 1.242 472 G CA -0.377 44.725 45.100 0.003 0.000 0.819 472 G HN 1.129 nan 8.290 nan 0.000 0.655 473 I N 1.393 121.965 120.570 0.004 0.000 2.993 473 I HA 0.242 4.412 4.170 -0.000 0.000 0.301 473 I C 1.836 177.951 176.117 -0.002 0.000 1.229 473 I CA 0.995 62.298 61.300 0.006 0.000 1.435 473 I CB 0.188 38.195 38.000 0.011 0.000 1.328 473 I HN 0.835 nan 8.210 nan 0.000 0.584 474 G N 4.328 113.125 108.800 -0.006 0.000 2.588 474 G HA2 0.210 4.170 3.960 -0.000 0.000 0.278 474 G HA3 0.210 4.170 3.960 -0.000 0.000 0.278 474 G C -0.758 174.124 174.900 -0.030 0.000 1.307 474 G CA -0.416 44.668 45.100 -0.027 0.000 1.016 474 G HN 0.645 nan 8.290 nan 0.000 0.503 475 D N -0.811 119.547 120.400 -0.070 0.000 2.649 475 D HA 0.342 4.982 4.640 -0.000 0.000 0.249 475 D C -0.292 175.943 176.300 -0.108 0.000 1.112 475 D CA -0.274 53.686 54.000 -0.067 0.000 0.850 475 D CB 2.314 43.060 40.800 -0.088 0.000 1.399 475 D HN 0.077 nan 8.370 nan 0.000 0.503 476 V N 1.922 121.776 119.914 -0.100 0.000 2.572 476 V HA 0.244 4.364 4.120 -0.000 0.000 0.291 476 V C 0.721 176.729 176.094 -0.143 0.000 1.039 476 V CA 0.121 62.305 62.300 -0.193 0.000 1.055 476 V CB 1.029 32.524 31.823 -0.546 0.000 0.969 476 V HN 0.700 nan 8.190 nan 0.000 0.482 477 T N 2.518 116.992 114.554 -0.132 0.000 2.842 477 T HA 0.403 4.752 4.350 -0.000 0.000 0.308 477 T C -0.501 174.103 174.700 -0.160 0.000 1.041 477 T CA -0.856 61.163 62.100 -0.134 0.000 0.964 477 T CB 0.758 69.504 68.868 -0.203 0.000 0.972 477 T HN 0.594 nan 8.240 nan 0.000 0.460 478 K N 4.075 124.412 120.400 -0.106 0.000 2.416 478 K HA 0.382 4.702 4.320 -0.000 0.000 0.283 478 K C -0.703 175.735 176.600 -0.271 0.000 1.037 478 K CA -0.410 55.700 56.287 -0.294 0.000 0.995 478 K CB 0.314 32.728 32.500 -0.144 0.000 0.938 478 K HN 0.679 nan 8.250 nan 0.000 0.475 479 I N 6.352 126.702 120.570 -0.367 0.000 2.406 479 I HA 0.341 4.510 4.170 -0.000 0.000 0.290 479 I C -0.450 175.592 176.117 -0.124 0.000 0.999 479 I CA -0.801 60.376 61.300 -0.205 0.000 1.124 479 I CB 1.591 39.406 38.000 -0.309 0.000 1.289 479 I HN 0.494 nan 8.210 nan 0.000 0.441 480 I N 6.662 127.241 120.570 0.015 0.000 2.466 480 I HA 0.481 4.651 4.170 -0.000 0.000 0.289 480 I C -0.844 175.316 176.117 0.072 0.000 1.026 480 I CA -0.848 60.457 61.300 0.009 0.000 1.078 480 I CB 2.204 40.209 38.000 0.008 0.000 1.249 480 I HN 0.149 nan 8.210 nan 0.000 0.429 481 V N 5.890 125.837 119.914 0.055 0.000 2.540 481 V HA 0.472 4.592 4.120 -0.000 0.000 0.302 481 V C -0.535 175.605 176.094 0.077 0.000 1.035 481 V CA -0.560 61.795 62.300 0.091 0.000 0.873 481 V CB 1.984 33.858 31.823 0.085 0.000 0.992 481 V HN 0.716 nan 8.190 nan 0.000 0.428 482 Q N 4.121 123.991 119.800 0.117 0.000 2.397 482 Q HA 0.756 5.096 4.340 -0.000 0.000 0.275 482 Q C -1.462 174.640 176.000 0.170 0.000 1.090 482 Q CA -0.626 55.216 55.803 0.065 0.000 0.809 482 Q CB 3.360 32.049 28.738 -0.082 0.000 1.362 482 Q HN 0.637 nan 8.270 nan 0.000 0.431 483 I N 2.488 123.128 120.570 0.117 0.000 2.534 483 I HA 0.421 4.591 4.170 -0.000 0.000 0.288 483 I C -1.538 174.647 176.117 0.113 0.000 1.077 483 I CA -0.798 60.596 61.300 0.157 0.000 1.051 483 I CB 1.663 39.730 38.000 0.111 0.000 1.234 483 I HN 0.311 nan 8.210 nan 0.000 0.425 484 L N 5.298 126.616 121.223 0.158 0.000 2.401 484 L HA 0.439 4.779 4.340 -0.000 0.000 0.266 484 L C 0.004 176.935 176.870 0.102 0.000 0.991 484 L CA -0.613 54.290 54.840 0.105 0.000 0.818 484 L CB 1.814 43.930 42.059 0.094 0.000 1.321 484 L HN 0.413 nan 8.230 nan 0.000 0.413 485 E N 1.268 121.508 120.200 0.066 0.000 2.413 485 E HA 0.358 4.707 4.350 -0.000 0.000 0.263 485 E C -0.504 176.132 176.600 0.060 0.000 1.015 485 E CA 0.146 56.579 56.400 0.055 0.000 0.916 485 E CB 1.360 31.082 29.700 0.038 0.000 0.947 485 E HN 0.473 nan 8.360 nan 0.000 0.440 486 S N 1.907 117.640 115.700 0.055 0.000 2.537 486 S HA 0.227 4.697 4.470 -0.000 0.000 0.271 486 S C 0.045 174.669 174.600 0.039 0.000 1.148 486 S CA -0.722 57.511 58.200 0.054 0.000 0.868 486 S CB 1.028 64.274 63.200 0.077 0.000 1.115 486 S HN 0.421 nan 8.310 nan 0.000 0.461 487 K N 1.504 121.924 120.400 0.034 0.000 2.487 487 K HA 0.200 4.520 4.320 -0.000 0.000 0.192 487 K C -0.096 176.517 176.600 0.023 0.000 1.027 487 K CA 0.223 56.525 56.287 0.024 0.000 1.054 487 K CB -0.008 32.504 32.500 0.021 0.000 0.824 487 K HN 0.393 nan 8.250 nan 0.000 0.510 488 N N 1.740 120.459 118.700 0.031 0.000 2.757 488 N HA 0.148 4.888 4.740 -0.000 0.000 0.296 488 N C -2.803 172.724 175.510 0.028 0.000 1.874 488 N CA -1.086 51.980 53.050 0.027 0.000 0.885 488 N CB 1.173 39.681 38.487 0.035 0.000 1.242 488 N HN 0.076 nan 8.380 nan 0.000 0.488 489 P HA 0.214 nan 4.420 nan 0.000 0.266 489 P C 0.342 177.625 177.300 -0.027 0.000 1.195 489 P CA 0.529 63.635 63.100 0.010 0.000 0.768 489 P CB 1.301 33.005 31.700 0.007 0.000 0.838 490 G N 1.003 109.769 108.800 -0.057 0.000 2.321 490 G HA2 0.508 4.467 3.960 -0.000 0.000 0.296 490 G HA3 0.508 4.467 3.960 -0.000 0.000 0.296 490 G C -1.288 173.475 174.900 -0.229 0.000 1.287 490 G CA -0.363 44.649 45.100 -0.148 0.000 0.846 490 G HN 0.711 nan 8.290 nan 0.000 0.508 491 T N -2.525 111.815 114.554 -0.357 0.000 2.908 491 T HA 0.747 5.097 4.350 -0.000 0.000 0.290 491 T C -1.168 173.128 174.700 -0.673 0.000 1.034 491 T CA -0.671 61.208 62.100 -0.369 0.000 1.010 491 T CB 2.077 70.824 68.868 -0.201 0.000 1.068 491 T HN 0.679 nan 8.240 nan 0.000 0.481 492 H N 0.754 119.648 119.070 -0.293 0.000 2.906 492 H HA 0.571 5.126 4.556 -0.000 0.000 0.324 492 H C -0.716 174.532 175.328 -0.133 0.000 0.973 492 H CA -0.607 55.297 56.048 -0.240 0.000 1.321 492 H CB 1.009 30.539 29.762 -0.387 0.000 1.535 492 H HN 0.484 nan 8.280 nan 0.000 0.518 493 L N 3.850 125.049 121.223 -0.041 0.000 2.325 493 L HA 0.505 4.844 4.340 -0.000 0.000 0.278 493 L C -0.634 176.215 176.870 -0.035 0.000 1.023 493 L CA -0.817 53.987 54.840 -0.059 0.000 0.811 493 L CB 2.049 44.038 42.059 -0.116 0.000 1.249 493 L HN 0.437 nan 8.230 nan 0.000 0.431 494 L N 4.282 125.477 121.223 -0.046 0.000 2.446 494 L HA 0.432 4.772 4.340 -0.000 0.000 0.268 494 L C -0.419 176.419 176.870 -0.053 0.000 0.975 494 L CA -0.169 54.663 54.840 -0.013 0.000 0.848 494 L CB 0.884 42.971 42.059 0.047 0.000 1.225 494 L HN 0.727 nan 8.230 nan 0.000 0.410 495 N N 3.242 121.912 118.700 -0.051 0.000 2.741 495 N HA -0.224 4.515 4.740 -0.000 0.000 0.251 495 N C -0.561 174.813 175.510 -0.227 0.000 1.112 495 N CA 1.524 54.556 53.050 -0.031 0.000 0.750 495 N CB -1.093 37.464 38.487 0.116 0.000 1.119 495 N HN 0.630 nan 8.380 nan 0.000 0.561 496 I N 0.239 120.559 120.570 -0.415 0.000 2.533 496 I HA 0.308 4.477 4.170 -0.000 0.000 0.290 496 I C 0.400 176.335 176.117 -0.303 0.000 1.056 496 I CA -0.621 60.281 61.300 -0.664 0.000 1.057 496 I CB 1.528 38.862 38.000 -1.109 0.000 1.240 496 I HN 0.164 nan 8.210 nan 0.000 0.423 497 S N 4.540 120.123 115.700 -0.196 0.000 2.584 497 S HA 0.217 4.687 4.470 -0.000 0.000 0.270 497 S C 1.218 175.753 174.600 -0.108 0.000 1.346 497 S CA 0.070 58.206 58.200 -0.107 0.000 1.018 497 S CB 1.420 64.588 63.200 -0.053 0.000 0.899 497 S HN 0.889 nan 8.310 nan 0.000 0.542 498 G N 0.661 109.414 108.800 -0.078 0.000 2.422 498 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.218 498 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.218 498 G C 0.871 175.741 174.900 -0.050 0.000 1.140 498 G CA 0.629 45.686 45.100 -0.070 0.000 0.775 498 G HN 0.742 nan 8.290 nan 0.000 0.545 499 D N 0.703 121.080 120.400 -0.038 0.000 2.097 499 D HA -0.050 4.590 4.640 -0.000 0.000 0.197 499 D C 2.554 178.860 176.300 0.011 0.000 0.984 499 D CA 0.480 54.469 54.000 -0.019 0.000 0.826 499 D CB -0.188 40.600 40.800 -0.020 0.000 0.973 499 D HN 0.351 nan 8.370 nan 0.000 0.460 500 I N 1.021 121.589 120.570 -0.004 0.000 2.252 500 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 500 I C 2.424 178.541 176.117 -0.000 0.000 1.102 500 I CA 0.906 62.214 61.300 0.014 0.000 1.385 500 I CB -0.190 37.790 38.000 -0.034 0.000 1.064 500 I HN -0.080 nan 8.210 nan 0.000 0.414 501 A N 0.816 123.605 122.820 -0.051 0.000 1.877 501 A HA -0.267 4.053 4.320 -0.000 0.000 0.216 501 A C 2.396 179.971 177.584 -0.014 0.000 1.186 501 A CA 1.982 53.986 52.037 -0.056 0.000 0.620 501 A CB -0.531 18.411 19.000 -0.098 0.000 0.822 501 A HN 0.348 nan 8.150 nan 0.000 0.443 502 K N -1.166 119.233 120.400 -0.002 0.000 2.026 502 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 502 K C 2.058 178.705 176.600 0.079 0.000 1.048 502 K CA 1.672 57.969 56.287 0.018 0.000 0.929 502 K CB -0.421 32.081 32.500 0.003 0.000 0.713 502 K HN 0.773 nan 8.250 nan 0.000 0.439 503 H N -0.466 118.588 119.070 -0.028 0.000 2.353 503 H HA -0.083 4.473 4.556 -0.000 0.000 0.300 503 H C 1.908 177.230 175.328 -0.011 0.000 1.090 503 H CA 1.539 57.575 56.048 -0.019 0.000 1.327 503 H CB 0.241 29.992 29.762 -0.019 0.000 1.383 503 H HN 0.214 nan 8.280 nan 0.000 0.508 504 S N 0.497 116.183 115.700 -0.024 0.000 2.368 504 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 504 S C 2.227 176.805 174.600 -0.038 0.000 1.030 504 S CA 1.276 59.422 58.200 -0.089 0.000 0.999 504 S CB -0.160 63.017 63.200 -0.039 0.000 0.844 504 S HN 0.362 nan 8.310 nan 0.000 0.459 505 I N 1.345 121.914 120.570 -0.003 0.000 2.226 505 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 505 I C 2.495 178.619 176.117 0.011 0.000 1.100 505 I CA 1.175 62.479 61.300 0.006 0.000 1.374 505 I CB -0.859 37.144 38.000 0.005 0.000 1.057 505 I HN 0.277 nan 8.210 nan 0.000 0.413 506 T N 1.372 115.942 114.554 0.027 0.000 2.746 506 T HA -0.124 4.225 4.350 -0.000 0.000 0.267 506 T C 1.976 176.689 174.700 0.022 0.000 1.039 506 T CA 1.244 63.367 62.100 0.039 0.000 1.142 506 T CB -0.307 68.611 68.868 0.083 0.000 0.866 506 T HN 0.231 nan 8.240 nan 0.000 0.444 507 L N 0.648 121.865 121.223 -0.011 0.000 2.046 507 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 507 L C 3.022 179.878 176.870 -0.022 0.000 1.077 507 L CA 1.290 56.103 54.840 -0.045 0.000 0.747 507 L CB -0.624 41.344 42.059 -0.153 0.000 0.896 507 L HN 0.249 nan 8.230 nan 0.000 0.432 508 A N -1.134 121.677 122.820 -0.015 0.000 1.930 508 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 508 A C 2.528 180.118 177.584 0.011 0.000 1.175 508 A CA 1.941 53.981 52.037 0.007 0.000 0.627 508 A CB -0.667 18.344 19.000 0.018 0.000 0.815 508 A HN 0.370 nan 8.150 nan 0.000 0.443 509 S N -0.399 115.307 115.700 0.010 0.000 2.356 509 S HA -0.075 4.395 4.470 -0.000 0.000 0.223 509 S C 2.187 176.791 174.600 0.006 0.000 1.032 509 S CA 1.756 59.962 58.200 0.010 0.000 1.005 509 S CB -0.469 62.738 63.200 0.011 0.000 0.867 509 S HN 0.801 nan 8.310 nan 0.000 0.449 510 A N 1.275 124.099 122.820 0.006 0.000 1.872 510 A HA 0.148 4.467 4.320 -0.000 0.000 0.214 510 A C 2.213 179.796 177.584 -0.001 0.000 1.187 510 A CA 1.282 53.321 52.037 0.004 0.000 0.614 510 A CB -0.780 18.225 19.000 0.008 0.000 0.826 510 A HN 0.567 nan 8.150 nan 0.000 0.442 511 L N 0.713 121.935 121.223 -0.002 0.000 2.201 511 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 511 L C 2.946 179.810 176.870 -0.011 0.000 1.105 511 L CA 1.327 56.164 54.840 -0.005 0.000 0.775 511 L CB -0.546 41.512 42.059 -0.002 0.000 0.913 511 L HN 0.606 nan 8.230 nan 0.000 0.440 512 S N -0.005 115.691 115.700 -0.006 0.000 2.356 512 S HA -0.195 4.274 4.470 -0.000 0.000 0.223 512 S C 1.943 176.527 174.600 -0.026 0.000 1.032 512 S CA 0.832 59.023 58.200 -0.016 0.000 1.005 512 S CB -0.281 62.919 63.200 -0.000 0.000 0.867 512 S HN 0.361 nan 8.310 nan 0.000 0.449 513 K N 1.339 121.730 120.400 -0.016 0.000 2.057 513 K HA -0.033 4.287 4.320 -0.000 0.000 0.207 513 K C 2.404 178.992 176.600 -0.021 0.000 1.049 513 K CA 1.282 57.559 56.287 -0.017 0.000 0.931 513 K CB -0.199 32.296 32.500 -0.009 0.000 0.714 513 K HN 0.428 nan 8.250 nan 0.000 0.440 514 K N 1.345 121.733 120.400 -0.019 0.000 2.026 514 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 514 K C 2.105 178.686 176.600 -0.031 0.000 1.048 514 K CA 1.089 57.364 56.287 -0.020 0.000 0.929 514 K CB -0.055 32.436 32.500 -0.015 0.000 0.713 514 K HN 0.037 nan 8.250 nan 0.000 0.439 515 L N 0.529 121.727 121.223 -0.042 0.000 2.017 515 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 515 L C 2.428 179.257 176.870 -0.068 0.000 1.073 515 L CA 0.940 55.742 54.840 -0.062 0.000 0.745 515 L CB -0.400 41.604 42.059 -0.092 0.000 0.894 515 L HN 0.043 nan 8.230 nan 0.000 0.432 516 V N 0.050 119.925 119.914 -0.065 0.000 2.295 516 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 516 V C 2.687 178.756 176.094 -0.043 0.000 1.049 516 V CA 1.834 64.098 62.300 -0.060 0.000 1.024 516 V CB -0.861 30.931 31.823 -0.050 0.000 0.648 516 V HN 0.490 nan 8.190 nan 0.000 0.447 517 A N -0.603 122.197 122.820 -0.033 0.000 2.067 517 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 517 A C 1.873 179.442 177.584 -0.025 0.000 1.158 517 A CA 1.349 53.371 52.037 -0.025 0.000 0.661 517 A CB -0.339 18.649 19.000 -0.019 0.000 0.801 517 A HN 0.668 nan 8.150 nan 0.000 0.452 518 E N -0.841 119.341 120.200 -0.030 0.000 2.451 518 E HA 0.155 4.505 4.350 -0.000 0.000 0.194 518 E C -0.437 176.144 176.600 -0.033 0.000 1.027 518 E CA -0.244 56.140 56.400 -0.028 0.000 0.914 518 E CB 0.148 29.833 29.700 -0.026 0.000 1.054 518 E HN 0.466 nan 8.360 nan 0.000 0.461 519 K N 0.254 120.632 120.400 -0.037 0.000 3.130 519 K HA -0.213 4.107 4.320 -0.000 0.000 0.282 519 K C 0.745 177.314 176.600 -0.052 0.000 1.145 519 K CA 0.636 56.898 56.287 -0.041 0.000 0.831 519 K CB -0.897 31.585 32.500 -0.030 0.000 1.226 519 K HN -0.013 nan 8.250 nan 0.000 0.478 520 K N -0.037 120.325 120.400 -0.065 0.000 2.361 520 K HA 0.211 4.530 4.320 -0.000 0.000 0.196 520 K C 0.581 177.104 176.600 -0.129 0.000 1.039 520 K CA 0.651 56.889 56.287 -0.081 0.000 1.001 520 K CB 0.400 32.855 32.500 -0.076 0.000 0.795 520 K HN 0.307 nan 8.250 nan 0.000 0.495 521 L N 1.456 122.596 121.223 -0.137 0.000 2.424 521 L HA 0.350 4.690 4.340 -0.000 0.000 0.258 521 L C -2.503 174.297 176.870 -0.116 0.000 0.995 521 L CA -2.169 52.561 54.840 -0.183 0.000 0.821 521 L CB 2.899 44.800 42.059 -0.264 0.000 1.383 521 L HN -0.147 nan 8.230 nan 0.000 0.410 522 P HA 0.140 nan 4.420 nan 0.000 0.274 522 P C -0.757 176.511 177.300 -0.053 0.000 1.237 522 P CA -0.396 62.667 63.100 -0.062 0.000 0.793 522 P CB 0.781 32.453 31.700 -0.047 0.000 0.977 523 L N 3.050 124.251 121.223 -0.036 0.000 2.513 523 L HA 0.121 4.460 4.340 -0.000 0.000 0.272 523 L C -1.278 175.578 176.870 -0.023 0.000 1.187 523 L CA -1.432 53.391 54.840 -0.028 0.000 0.895 523 L CB -0.553 41.494 42.059 -0.020 0.000 1.147 523 L HN 0.318 nan 8.230 nan 0.000 0.483 524 P HA 0.050 nan 4.420 nan 0.000 0.271 524 P C -0.284 177.013 177.300 -0.005 0.000 1.216 524 P CA -0.402 62.691 63.100 -0.012 0.000 0.776 524 P CB 0.763 32.458 31.700 -0.009 0.000 0.881 525 K N 1.166 121.566 120.400 -0.000 0.000 2.314 525 K HA 0.093 4.413 4.320 -0.000 0.000 0.198 525 K C 0.476 177.079 176.600 0.005 0.000 1.045 525 K CA 0.410 56.698 56.287 0.002 0.000 0.988 525 K CB 0.132 32.634 32.500 0.004 0.000 0.783 525 K HN 0.154 nan 8.250 nan 0.000 0.484 526 K N 1.276 121.681 120.400 0.008 0.000 2.393 526 K HA 0.145 4.465 4.320 -0.000 0.000 0.241 526 K C -0.794 175.812 176.600 0.010 0.000 1.055 526 K CA -0.872 55.422 56.287 0.010 0.000 0.951 526 K CB 0.741 33.249 32.500 0.015 0.000 1.285 526 K HN -0.022 nan 8.250 nan 0.000 0.500 527 D N 1.197 121.605 120.400 0.013 0.000 2.390 527 D HA -0.010 4.630 4.640 -0.000 0.000 0.249 527 D C 0.096 176.406 176.300 0.016 0.000 1.144 527 D CA 0.346 54.354 54.000 0.013 0.000 0.880 527 D CB 0.631 41.441 40.800 0.016 0.000 1.182 527 D HN 0.451 nan 8.370 nan 0.000 0.451 528 I N 2.894 123.471 120.570 0.012 0.000 3.976 528 I HA 0.039 4.209 4.170 -0.000 0.000 0.337 528 I C 0.187 176.313 176.117 0.015 0.000 1.359 528 I CA -0.297 61.010 61.300 0.013 0.000 1.098 528 I CB 0.205 38.208 38.000 0.006 0.000 1.027 528 I HN 0.240 nan 8.210 nan 0.000 0.394 529 D N 1.350 121.759 120.400 0.015 0.000 2.312 529 D HA 0.102 4.742 4.640 -0.000 0.000 0.252 529 D C 0.946 177.258 176.300 0.020 0.000 1.150 529 D CA 0.092 54.100 54.000 0.015 0.000 0.870 529 D CB 1.638 42.446 40.800 0.013 0.000 1.153 529 D HN 0.256 nan 8.370 nan 0.000 0.457 530 L N 3.555 124.789 121.223 0.019 0.000 2.375 530 L HA 0.005 4.345 4.340 -0.000 0.000 0.215 530 L C 1.940 178.821 176.870 0.017 0.000 1.108 530 L CA 0.076 54.929 54.840 0.022 0.000 0.830 530 L CB -0.085 41.987 42.059 0.021 0.000 0.959 530 L HN 0.380 nan 8.230 nan 0.000 0.457 531 N N 1.219 119.926 118.700 0.011 0.000 2.453 531 N HA -0.146 4.594 4.740 -0.000 0.000 0.183 531 N C 0.674 176.190 175.510 0.009 0.000 1.041 531 N CA 1.075 54.129 53.050 0.006 0.000 0.900 531 N CB -0.292 38.197 38.487 0.004 0.000 0.961 531 N HN 0.644 nan 8.380 nan 0.000 0.443 532 N N 0.066 118.776 118.700 0.016 0.000 2.458 532 N HA 0.082 4.822 4.740 -0.000 0.000 0.274 532 N C -0.673 174.856 175.510 0.031 0.000 1.242 532 N CA -0.422 52.639 53.050 0.019 0.000 0.904 532 N CB 0.342 38.840 38.487 0.018 0.000 1.206 532 N HN 0.082 nan 8.380 nan 0.000 0.510 533 K N -0.491 119.930 120.400 0.035 0.000 2.548 533 K HA 0.344 4.664 4.320 -0.000 0.000 0.282 533 K C -1.418 175.220 176.600 0.062 0.000 1.006 533 K CA -0.888 55.434 56.287 0.058 0.000 0.892 533 K CB 1.436 33.977 32.500 0.068 0.000 1.499 533 K HN -0.042 nan 8.250 nan 0.000 0.433 534 E N 1.389 121.654 120.200 0.109 0.000 2.174 534 E HA 0.334 4.683 4.350 -0.000 0.000 0.282 534 E C -0.730 175.945 176.600 0.126 0.000 0.992 534 E CA -0.599 55.858 56.400 0.094 0.000 0.803 534 E CB 1.306 31.100 29.700 0.156 0.000 1.090 534 E HN 0.315 nan 8.360 nan 0.000 0.396 535 I N 3.526 124.105 120.570 0.015 0.000 2.354 535 I HA 0.229 4.399 4.170 -0.000 0.000 0.292 535 I C -0.946 175.176 176.117 0.009 0.000 0.989 535 I CA -0.840 60.511 61.300 0.086 0.000 1.188 535 I CB 0.545 38.569 38.000 0.041 0.000 1.342 535 I HN 0.403 nan 8.210 nan 0.000 0.457 536 Y N 6.688 127.047 120.300 0.098 0.000 2.334 536 Y HA 0.604 5.154 4.550 -0.001 0.000 0.336 536 Y C -0.049 175.887 175.900 0.060 0.000 0.960 536 Y CA -0.856 57.299 58.100 0.091 0.000 1.164 536 Y CB 1.029 39.515 38.460 0.043 0.000 1.155 536 Y HN 0.327 nan 8.280 nan 0.000 0.478 537 I N 4.745 125.407 120.570 0.153 0.000 2.447 537 I HA 0.392 4.562 4.170 -0.000 0.000 0.287 537 I C -0.977 175.192 176.117 0.087 0.000 1.023 537 I CA -0.840 60.527 61.300 0.111 0.000 1.083 537 I CB 1.811 39.834 38.000 0.038 0.000 1.245 537 I HN 0.565 nan 8.210 nan 0.000 0.434 538 Q N 6.215 126.114 119.800 0.166 0.000 2.347 538 Q HA 0.634 4.974 4.340 -0.000 0.000 0.271 538 Q C -1.798 174.448 176.000 0.409 0.000 1.064 538 Q CA -0.736 55.175 55.803 0.180 0.000 0.800 538 Q CB 2.724 31.543 28.738 0.136 0.000 1.304 538 Q HN 0.478 nan 8.270 nan 0.000 0.438 539 F N 0.937 120.912 119.950 0.043 0.000 2.492 539 F HA 0.218 4.745 4.527 -0.001 0.000 0.327 539 F C 1.507 177.334 175.800 0.046 0.000 1.079 539 F CA -0.930 57.104 58.000 0.056 0.000 0.967 539 F CB 2.294 41.361 39.000 0.113 0.000 1.169 539 F HN 0.900 nan 8.300 nan 0.000 0.472 540 S N 0.926 116.733 115.700 0.179 0.000 2.423 540 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 540 S C 0.122 174.793 174.600 0.117 0.000 1.014 540 S CA 0.593 58.860 58.200 0.112 0.000 0.965 540 S CB -0.319 62.920 63.200 0.065 0.000 0.785 540 S HN 0.735 nan 8.310 nan 0.000 0.495 541 Q N -0.478 119.414 119.800 0.154 0.000 2.472 541 Q HA 0.596 4.936 4.340 -0.000 0.000 0.281 541 Q C -1.572 174.561 176.000 0.221 0.000 0.997 541 Q CA -0.884 54.993 55.803 0.124 0.000 0.828 541 Q CB 1.093 29.851 28.738 0.033 0.000 1.443 541 Q HN 0.008 nan 8.270 nan 0.000 0.390 542 S N 0.910 116.717 115.700 0.178 0.000 2.585 542 S HA 0.322 4.792 4.470 -0.000 0.000 0.273 542 S C -0.866 173.876 174.600 0.237 0.000 1.339 542 S CA -0.277 58.068 58.200 0.242 0.000 1.028 542 S CB 0.117 63.396 63.200 0.132 0.000 0.906 542 S HN 0.400 nan 8.310 nan 0.000 0.528 543 Y N 0.909 121.307 120.300 0.164 0.000 2.432 543 Y HA 0.319 4.869 4.550 -0.000 0.000 0.322 543 Y C 1.265 177.211 175.900 0.076 0.000 1.246 543 Y CA -0.590 57.583 58.100 0.122 0.000 1.268 543 Y CB 0.942 39.494 38.460 0.154 0.000 1.276 543 Y HN 0.732 nan 8.280 nan 0.000 0.499 544 S N 0.577 116.402 115.700 0.210 0.000 2.600 544 S HA 0.126 4.596 4.470 -0.000 0.000 0.265 544 S C 0.658 175.341 174.600 0.138 0.000 1.325 544 S CA -0.808 57.469 58.200 0.129 0.000 1.002 544 S CB 1.238 64.491 63.200 0.087 0.000 0.921 544 S HN 0.626 nan 8.310 nan 0.000 0.554 545 K N 1.364 121.816 120.400 0.088 0.000 2.063 545 K HA -0.033 4.287 4.320 -0.000 0.000 0.208 545 K C 1.817 178.457 176.600 0.067 0.000 1.048 545 K CA 1.902 58.229 56.287 0.067 0.000 0.928 545 K CB -0.942 31.584 32.500 0.042 0.000 0.713 545 K HN 0.813 nan 8.250 nan 0.000 0.442 546 I N -2.110 118.500 120.570 0.066 0.000 3.059 546 I HA 0.034 4.203 4.170 -0.000 0.000 0.270 546 I C 1.276 177.440 176.117 0.078 0.000 1.238 546 I CA 1.375 62.711 61.300 0.059 0.000 1.478 546 I CB -0.013 38.014 38.000 0.046 0.000 1.097 546 I HN -0.077 nan 8.210 nan 0.000 0.455 547 D N 1.181 121.652 120.400 0.118 0.000 2.389 547 D HA 0.124 4.763 4.640 -0.000 0.000 0.206 547 D C 2.258 178.678 176.300 0.199 0.000 1.055 547 D CA 0.746 54.843 54.000 0.162 0.000 0.856 547 D CB 0.298 41.214 40.800 0.193 0.000 0.957 547 D HN 0.301 nan 8.370 nan 0.000 0.509 548 G N 0.560 109.455 108.800 0.159 0.000 2.505 548 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.220 548 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.220 548 G C 1.403 176.257 174.900 -0.077 0.000 1.145 548 G CA 1.082 46.202 45.100 0.034 0.000 0.761 548 G HN 0.229 nan 8.290 nan 0.000 0.571 549 D N 0.322 120.722 120.400 -0.000 0.000 2.221 549 D HA -0.104 4.535 4.640 -0.000 0.000 0.204 549 D C 2.821 179.107 176.300 -0.024 0.000 0.982 549 D CA 1.307 55.312 54.000 0.007 0.000 0.857 549 D CB -0.141 40.685 40.800 0.044 0.000 0.934 549 D HN 0.454 nan 8.370 nan 0.000 0.475 550 S N -0.699 114.991 115.700 -0.017 0.000 2.547 550 S HA 0.034 4.504 4.470 -0.000 0.000 0.235 550 S C 1.753 176.313 174.600 -0.067 0.000 0.980 550 S CA 0.655 58.854 58.200 -0.003 0.000 0.941 550 S CB 0.066 63.310 63.200 0.074 0.000 0.763 550 S HN 0.207 nan 8.310 nan 0.000 0.532 551 A N 0.915 123.603 122.820 -0.221 0.000 2.267 551 A HA 0.270 4.589 4.320 -0.000 0.000 0.213 551 A C 2.029 179.527 177.584 -0.143 0.000 1.192 551 A CA 0.630 52.491 52.037 -0.293 0.000 0.851 551 A CB -0.860 17.703 19.000 -0.729 0.000 0.881 551 A HN 0.492 nan 8.150 nan 0.000 0.494 552 T N 0.796 115.290 114.554 -0.100 0.000 2.665 552 T HA -0.187 4.162 4.350 -0.000 0.000 0.268 552 T C 2.255 176.912 174.700 -0.071 0.000 1.035 552 T CA 1.841 63.889 62.100 -0.085 0.000 1.151 552 T CB -0.400 68.401 68.868 -0.112 0.000 0.862 552 T HN 0.602 nan 8.240 nan 0.000 0.438 553 A N 1.597 124.385 122.820 -0.053 0.000 1.883 553 A HA 0.075 4.394 4.320 -0.000 0.000 0.217 553 A C 2.699 180.273 177.584 -0.015 0.000 1.186 553 A CA 2.110 54.130 52.037 -0.028 0.000 0.624 553 A CB -1.309 17.684 19.000 -0.012 0.000 0.822 553 A HN 0.532 nan 8.150 nan 0.000 0.444 554 A N -0.576 122.226 122.820 -0.031 0.000 1.865 554 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 554 A C 2.264 179.829 177.584 -0.032 0.000 1.191 554 A CA 2.102 54.114 52.037 -0.042 0.000 0.623 554 A CB -1.174 17.763 19.000 -0.105 0.000 0.826 554 A HN 0.482 nan 8.150 nan 0.000 0.444 555 V N -0.971 118.934 119.914 -0.015 0.000 2.287 555 V HA -0.331 3.788 4.120 -0.000 0.000 0.248 555 V C 2.714 178.826 176.094 0.030 0.000 1.053 555 V CA 1.992 64.320 62.300 0.045 0.000 1.027 555 V CB -1.293 30.591 31.823 0.101 0.000 0.646 555 V HN 0.816 nan 8.190 nan 0.000 0.447 556 C N -0.215 119.089 119.300 0.006 0.000 2.413 556 C HA -0.171 4.289 4.460 -0.000 0.000 0.276 556 C C 2.650 177.673 174.990 0.055 0.000 1.236 556 C CA 1.377 60.403 59.018 0.013 0.000 1.735 556 C CB -1.156 26.575 27.740 -0.015 0.000 2.031 556 C HN 0.569 nan 8.230 nan 0.000 0.474 557 L N 1.049 122.306 121.223 0.056 0.000 2.046 557 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 557 L C 2.999 179.908 176.870 0.064 0.000 1.077 557 L CA 1.750 56.644 54.840 0.090 0.000 0.747 557 L CB -0.742 41.331 42.059 0.024 0.000 0.896 557 L HN 0.453 nan 8.230 nan 0.000 0.432 558 A N 0.078 122.911 122.820 0.021 0.000 1.933 558 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 558 A C 2.207 179.827 177.584 0.060 0.000 1.175 558 A CA 1.440 53.485 52.037 0.014 0.000 0.628 558 A CB -0.614 18.383 19.000 -0.004 0.000 0.814 558 A HN 0.370 nan 8.150 nan 0.000 0.444 559 I N -0.436 120.177 120.570 0.071 0.000 2.202 559 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 559 I C 2.264 178.439 176.117 0.096 0.000 1.091 559 I CA 1.261 62.606 61.300 0.076 0.000 1.368 559 I CB -0.328 37.707 38.000 0.060 0.000 1.058 559 I HN 0.286 nan 8.210 nan 0.000 0.410 560 I N -0.039 120.606 120.570 0.125 0.000 2.286 560 I HA -0.316 3.853 4.170 -0.000 0.000 0.248 560 I C 2.792 179.036 176.117 0.212 0.000 1.115 560 I CA 1.337 62.729 61.300 0.153 0.000 1.392 560 I CB -0.360 37.759 38.000 0.198 0.000 1.065 560 I HN 0.228 nan 8.210 nan 0.000 0.418 561 S N 0.636 116.499 115.700 0.272 0.000 2.353 561 S HA -0.210 4.260 4.470 -0.000 0.000 0.222 561 S C 2.221 176.915 174.600 0.157 0.000 1.035 561 S CA 1.624 59.993 58.200 0.282 0.000 1.025 561 S CB -0.225 63.051 63.200 0.126 0.000 0.902 561 S HN 0.476 nan 8.310 nan 0.000 0.440 562 A N 1.107 123.991 122.820 0.106 0.000 1.898 562 A HA 0.049 4.369 4.320 -0.000 0.000 0.216 562 A C 2.165 179.794 177.584 0.075 0.000 1.181 562 A CA 1.562 53.646 52.037 0.078 0.000 0.620 562 A CB -0.875 18.167 19.000 0.070 0.000 0.819 562 A HN 0.563 nan 8.150 nan 0.000 0.442 563 L N -0.411 120.859 121.223 0.078 0.000 2.046 563 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 563 L C 1.896 178.797 176.870 0.051 0.000 1.077 563 L CA 1.761 56.637 54.840 0.061 0.000 0.747 563 L CB -0.295 41.797 42.059 0.056 0.000 0.896 563 L HN 0.381 nan 8.230 nan 0.000 0.432 564 L N -0.881 120.378 121.223 0.060 0.000 2.592 564 L HA 0.113 4.453 4.340 -0.000 0.000 0.227 564 L C 0.429 177.330 176.870 0.052 0.000 1.127 564 L CA 0.367 55.231 54.840 0.039 0.000 0.884 564 L CB -0.384 41.682 42.059 0.012 0.000 1.065 564 L HN 0.309 nan 8.230 nan 0.000 0.457 565 D N 1.424 121.866 120.400 0.070 0.000 2.723 565 D HA -0.231 4.409 4.640 -0.000 0.000 0.236 565 D C -0.351 176.001 176.300 0.086 0.000 1.138 565 D CA 0.629 54.669 54.000 0.068 0.000 0.676 565 D CB -0.986 39.840 40.800 0.044 0.000 1.069 565 D HN 0.287 nan 8.370 nan 0.000 0.430 566 I N 0.946 121.599 120.570 0.140 0.000 2.355 566 I HA 0.336 4.506 4.170 -0.000 0.000 0.288 566 I C -1.812 174.440 176.117 0.226 0.000 0.999 566 I CA -2.069 59.345 61.300 0.190 0.000 1.163 566 I CB 1.749 39.891 38.000 0.236 0.000 1.316 566 I HN -0.077 nan 8.210 nan 0.000 0.454 567 P HA 0.047 nan 4.420 nan 0.000 0.269 567 P C -0.979 176.370 177.300 0.081 0.000 1.209 567 P CA -0.288 62.872 63.100 0.101 0.000 0.776 567 P CB 1.240 32.988 31.700 0.081 0.000 0.876 568 L N 3.444 124.666 121.223 -0.001 0.000 2.309 568 L HA 0.346 4.686 4.340 -0.000 0.000 0.282 568 L C 0.967 177.874 176.870 0.061 0.000 1.036 568 L CA -0.691 54.102 54.840 -0.078 0.000 0.806 568 L CB 0.679 42.655 42.059 -0.140 0.000 1.220 568 L HN 0.334 nan 8.230 nan 0.000 0.429 569 K N 1.900 122.375 120.400 0.126 0.000 2.380 569 K HA 0.029 4.349 4.320 -0.000 0.000 0.267 569 K C 0.089 176.849 176.600 0.267 0.000 0.990 569 K CA 0.162 56.569 56.287 0.199 0.000 0.946 569 K CB 0.426 33.052 32.500 0.211 0.000 0.937 569 K HN 0.371 nan 8.250 nan 0.000 0.491 570 Q N 1.336 121.264 119.800 0.214 0.000 2.165 570 Q HA 0.010 4.349 4.340 -0.000 0.000 0.245 570 Q C -0.714 175.436 176.000 0.251 0.000 0.841 570 Q CA 0.067 55.996 55.803 0.209 0.000 1.078 570 Q CB 0.386 29.248 28.738 0.207 0.000 1.169 570 Q HN 0.543 nan 8.270 nan 0.000 0.475 571 D N -0.637 119.944 120.400 0.301 0.000 2.463 571 D HA 0.092 4.732 4.640 -0.000 0.000 0.224 571 D C -0.073 176.480 176.300 0.421 0.000 1.174 571 D CA -0.296 53.908 54.000 0.340 0.000 0.829 571 D CB -0.234 40.713 40.800 0.244 0.000 0.993 571 D HN 0.172 nan 8.370 nan 0.000 0.497 572 F N -0.893 119.096 119.950 0.064 0.000 2.662 572 F HA 0.852 5.379 4.527 -0.000 0.000 0.312 572 F C -1.712 173.595 175.800 -0.821 0.000 1.113 572 F CA -1.779 56.070 58.000 -0.252 0.000 0.951 572 F CB 1.201 40.121 39.000 -0.134 0.000 1.344 572 F HN -0.030 nan 8.300 nan 0.000 0.462 573 A N 2.094 124.393 122.820 -0.868 0.000 2.413 573 A HA 0.875 5.195 4.320 -0.000 0.000 0.307 573 A C -1.703 175.764 177.584 -0.195 0.000 1.087 573 A CA -0.873 50.645 52.037 -0.865 0.000 0.750 573 A CB 1.561 20.001 19.000 -0.934 0.000 1.296 573 A HN 1.151 nan 8.150 nan 0.000 0.423 574 I N 0.100 120.601 120.570 -0.115 0.000 2.969 574 I HA 0.764 4.934 4.170 -0.000 0.000 0.307 574 I C -0.840 175.274 176.117 -0.005 0.000 1.149 574 I CA -0.213 61.108 61.300 0.035 0.000 1.008 574 I CB 2.533 40.639 38.000 0.175 0.000 1.232 574 I HN 0.721 nan 8.210 nan 0.000 0.435 575 T N 3.553 118.115 114.554 0.013 0.000 2.956 575 T HA 0.819 5.169 4.350 -0.000 0.000 0.312 575 T C -0.857 173.853 174.700 0.015 0.000 1.151 575 T CA 0.118 62.228 62.100 0.018 0.000 1.024 575 T CB 1.440 70.325 68.868 0.029 0.000 1.140 575 T HN 1.297 nan 8.240 nan 0.000 0.473 576 G N 1.790 110.596 108.800 0.010 0.000 2.321 576 G HA2 0.403 4.362 3.960 -0.000 0.000 0.339 576 G HA3 0.403 4.362 3.960 -0.000 0.000 0.339 576 G C -1.016 173.880 174.900 -0.007 0.000 1.518 576 G CA -0.028 45.076 45.100 0.006 0.000 0.994 576 G HN 0.860 nan 8.290 nan 0.000 0.668 577 S N -1.306 114.393 115.700 -0.003 0.000 2.767 577 S HA 0.956 5.426 4.470 -0.000 0.000 0.300 577 S C -0.278 174.312 174.600 -0.016 0.000 1.123 577 S CA -0.677 57.515 58.200 -0.013 0.000 0.992 577 S CB 1.064 64.271 63.200 0.012 0.000 1.138 577 S HN 0.799 nan 8.310 nan 0.000 0.550 578 L N 1.587 122.788 121.223 -0.036 0.000 2.424 578 L HA 0.509 4.848 4.340 -0.000 0.000 0.258 578 L C -1.467 175.391 176.870 -0.019 0.000 0.995 578 L CA -0.978 53.843 54.840 -0.032 0.000 0.821 578 L CB 2.350 44.377 42.059 -0.054 0.000 1.383 578 L HN 0.738 nan 8.230 nan 0.000 0.410 579 D N 0.485 120.890 120.400 0.007 0.000 2.449 579 D HA 0.271 4.911 4.640 -0.000 0.000 0.250 579 D C 0.749 177.064 176.300 0.024 0.000 1.050 579 D CA -0.771 53.253 54.000 0.040 0.000 1.024 579 D CB 1.045 41.871 40.800 0.044 0.000 1.218 579 D HN 0.151 nan 8.370 nan 0.000 0.566 580 L N 0.034 121.283 121.223 0.043 0.000 2.261 580 L HA -0.098 4.242 4.340 -0.000 0.000 0.216 580 L C 1.758 178.637 176.870 0.014 0.000 1.114 580 L CA 1.335 56.191 54.840 0.028 0.000 0.777 580 L CB -1.261 40.820 42.059 0.037 0.000 0.910 580 L HN 0.437 nan 8.230 nan 0.000 0.440 581 S N -0.674 115.035 115.700 0.014 0.000 2.561 581 S HA 0.146 4.616 4.470 -0.000 0.000 0.225 581 S C 1.562 176.164 174.600 0.003 0.000 0.977 581 S CA 0.731 58.936 58.200 0.008 0.000 0.926 581 S CB 0.233 63.438 63.200 0.008 0.000 0.769 581 S HN 0.665 nan 8.310 nan 0.000 0.533 582 G N 1.856 110.657 108.800 0.002 0.000 2.157 582 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.239 582 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.239 582 G C -0.239 174.661 174.900 0.000 0.000 0.982 582 G CA -0.509 44.590 45.100 -0.001 0.000 0.650 582 G HN 0.433 nan 8.290 nan 0.000 0.527 583 N N 0.255 118.957 118.700 0.003 0.000 2.520 583 N HA 0.378 5.117 4.740 -0.000 0.000 0.273 583 N C 0.343 175.855 175.510 0.003 0.000 1.155 583 N CA 0.014 53.066 53.050 0.004 0.000 0.967 583 N CB 1.820 40.312 38.487 0.007 0.000 1.092 583 N HN 0.094 nan 8.380 nan 0.000 0.457 584 V N 3.718 123.633 119.914 0.002 0.000 2.432 584 V HA 0.240 4.359 4.120 -0.000 0.000 0.271 584 V C 0.614 176.712 176.094 0.006 0.000 1.046 584 V CA -0.526 61.775 62.300 0.002 0.000 0.945 584 V CB 0.386 32.209 31.823 -0.000 0.000 0.992 584 V HN 0.357 nan 8.190 nan 0.000 0.471 585 L N 4.139 125.367 121.223 0.009 0.000 2.357 585 L HA 0.687 5.026 4.340 -0.000 0.000 0.273 585 L C 0.892 177.771 176.870 0.015 0.000 1.080 585 L CA -0.554 54.295 54.840 0.014 0.000 0.803 585 L CB 1.052 43.124 42.059 0.022 0.000 1.174 585 L HN 0.697 nan 8.230 nan 0.000 0.443 586 A N 2.640 125.470 122.820 0.017 0.000 2.547 586 A HA 0.405 4.725 4.320 -0.000 0.000 0.233 586 A C -0.275 177.323 177.584 0.022 0.000 1.067 586 A CA 0.265 52.312 52.037 0.018 0.000 0.763 586 A CB -0.128 18.882 19.000 0.017 0.000 1.007 586 A HN 0.610 nan 8.150 nan 0.000 0.506 587 I N -2.135 118.449 120.570 0.024 0.000 3.343 587 I HA 0.867 5.037 4.170 -0.000 0.000 0.315 587 I C 0.289 176.426 176.117 0.032 0.000 1.153 587 I CA -0.616 60.703 61.300 0.032 0.000 0.952 587 I CB 1.389 39.411 38.000 0.036 0.000 1.287 587 I HN 0.714 nan 8.210 nan 0.000 0.472 588 G N -0.570 108.254 108.800 0.040 0.000 2.454 588 G HA2 0.551 4.511 3.960 -0.000 0.000 0.329 588 G HA3 0.551 4.511 3.960 -0.000 0.000 0.329 588 G C 0.346 175.268 174.900 0.037 0.000 1.177 588 G CA -0.700 44.422 45.100 0.036 0.000 0.951 588 G HN 1.863 nan 8.290 nan 0.000 0.485 589 G N -0.739 108.078 108.800 0.028 0.000 2.273 589 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.280 589 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.280 589 G C 1.103 176.017 174.900 0.023 0.000 1.047 589 G CA 0.671 45.786 45.100 0.025 0.000 0.869 589 G HN 1.462 nan 8.290 nan 0.000 0.502 590 V N -0.019 119.908 119.914 0.022 0.000 2.407 590 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 590 V C 2.520 178.625 176.094 0.018 0.000 1.055 590 V CA 2.755 65.068 62.300 0.020 0.000 1.049 590 V CB -0.253 31.582 31.823 0.019 0.000 0.662 590 V HN 0.643 nan 8.190 nan 0.000 0.455 591 N N 0.077 118.787 118.700 0.017 0.000 2.120 591 N HA -0.173 4.566 4.740 -0.000 0.000 0.188 591 N C 1.731 177.251 175.510 0.017 0.000 1.024 591 N CA 1.762 54.822 53.050 0.016 0.000 0.852 591 N CB -0.216 38.280 38.487 0.015 0.000 1.003 591 N HN 0.574 nan 8.380 nan 0.000 0.424 592 E N 1.082 121.291 120.200 0.015 0.000 2.106 592 E HA -0.044 4.305 4.350 -0.000 0.000 0.192 592 E C 1.860 178.467 176.600 0.012 0.000 0.984 592 E CA 0.972 57.379 56.400 0.012 0.000 0.806 592 E CB 0.028 29.733 29.700 0.009 0.000 0.750 592 E HN 0.353 nan 8.360 nan 0.000 0.458 593 K N 0.093 120.500 120.400 0.012 0.000 2.062 593 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 593 K C 2.125 178.734 176.600 0.015 0.000 1.051 593 K CA 0.954 57.246 56.287 0.008 0.000 0.941 593 K CB -0.125 32.382 32.500 0.011 0.000 0.719 593 K HN 0.096 nan 8.250 nan 0.000 0.440 594 I N 1.305 121.887 120.570 0.020 0.000 2.286 594 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 594 I C 2.519 178.661 176.117 0.042 0.000 1.115 594 I CA 1.027 62.344 61.300 0.029 0.000 1.392 594 I CB -0.121 37.895 38.000 0.027 0.000 1.065 594 I HN 0.173 nan 8.210 nan 0.000 0.418 595 E N 1.009 121.230 120.200 0.035 0.000 2.051 595 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 595 E C 2.305 178.938 176.600 0.054 0.000 0.991 595 E CA 1.613 58.036 56.400 0.039 0.000 0.799 595 E CB -0.261 29.456 29.700 0.027 0.000 0.748 595 E HN 0.473 nan 8.360 nan 0.000 0.449 596 A N 1.194 124.044 122.820 0.050 0.000 1.883 596 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 596 A C 2.439 180.099 177.584 0.127 0.000 1.186 596 A CA 2.533 54.611 52.037 0.067 0.000 0.624 596 A CB -0.786 18.230 19.000 0.028 0.000 0.822 596 A HN 0.307 nan 8.150 nan 0.000 0.444 597 A N -0.167 122.727 122.820 0.123 0.000 1.865 597 A HA -0.219 4.100 4.320 -0.000 0.000 0.217 597 A C 2.163 179.912 177.584 0.276 0.000 1.191 597 A CA 2.209 54.391 52.037 0.242 0.000 0.623 597 A CB -0.564 18.505 19.000 0.115 0.000 0.826 597 A HN 0.589 nan 8.150 nan 0.000 0.444 598 K N -0.443 120.050 120.400 0.155 0.000 2.009 598 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 598 K C 2.249 178.897 176.600 0.080 0.000 1.049 598 K CA 1.650 58.002 56.287 0.109 0.000 0.929 598 K CB -0.245 32.296 32.500 0.068 0.000 0.714 598 K HN 0.436 nan 8.250 nan 0.000 0.440 599 R N -0.864 119.682 120.500 0.077 0.000 2.152 599 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 599 R C 2.120 178.438 176.300 0.030 0.000 1.117 599 R CA 1.416 57.542 56.100 0.043 0.000 0.981 599 R CB -0.324 30.004 30.300 0.046 0.000 0.870 599 R HN 0.358 nan 8.270 nan 0.000 0.451 600 Y N 0.194 120.450 120.300 -0.073 0.000 2.561 600 Y HA -0.002 4.548 4.550 -0.000 0.000 0.291 600 Y C 1.428 177.111 175.900 -0.363 0.000 1.141 600 Y CA 1.156 59.137 58.100 -0.198 0.000 1.303 600 Y CB 0.414 38.769 38.460 -0.175 0.000 1.015 600 Y HN 0.290 nan 8.280 nan 0.000 0.547 601 G N -1.126 107.591 108.800 -0.137 0.000 2.176 601 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.232 601 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.232 601 G C 0.153 174.949 174.900 -0.173 0.000 0.986 601 G CA -0.224 44.756 45.100 -0.200 0.000 0.643 601 G HN 0.218 nan 8.290 nan 0.000 0.522 602 F N 1.234 121.199 119.950 0.026 0.000 2.572 602 F HA 0.283 4.810 4.527 -0.000 0.000 0.370 602 F C 1.838 177.649 175.800 0.018 0.000 1.103 602 F CA 0.837 58.841 58.000 0.007 0.000 1.286 602 F CB 0.941 39.932 39.000 -0.014 0.000 1.105 602 F HN 0.064 nan 8.300 nan 0.000 0.583 603 K N 3.592 124.136 120.400 0.239 0.000 2.155 603 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 603 K C 0.042 176.728 176.600 0.143 0.000 1.052 603 K CA 0.907 57.282 56.287 0.147 0.000 0.948 603 K CB 0.300 32.873 32.500 0.123 0.000 0.728 603 K HN 0.769 nan 8.250 nan 0.000 0.448 604 R N -0.894 119.715 120.500 0.181 0.000 2.739 604 R HA 0.510 4.850 4.340 -0.000 0.000 0.271 604 R C -1.674 174.694 176.300 0.113 0.000 1.010 604 R CA -1.044 55.132 56.100 0.127 0.000 0.897 604 R CB 1.866 32.227 30.300 0.103 0.000 1.236 604 R HN -0.097 nan 8.270 nan 0.000 0.466 605 V N 2.788 122.745 119.914 0.071 0.000 2.760 605 V HA 0.550 4.669 4.120 -0.000 0.000 0.309 605 V C -1.070 175.048 176.094 0.039 0.000 1.077 605 V CA -0.892 61.432 62.300 0.040 0.000 0.910 605 V CB 1.977 33.810 31.823 0.017 0.000 1.008 605 V HN 0.736 nan 8.190 nan 0.000 0.424 606 I N 7.665 128.265 120.570 0.051 0.000 2.359 606 I HA 0.556 4.725 4.170 -0.000 0.000 0.294 606 I C -0.010 176.117 176.117 0.017 0.000 0.987 606 I CA -0.422 60.889 61.300 0.019 0.000 1.225 606 I CB 1.431 39.429 38.000 -0.005 0.000 1.366 606 I HN 0.677 nan 8.210 nan 0.000 0.466 607 I N 4.173 124.747 120.570 0.008 0.000 3.174 607 I HA 0.693 4.863 4.170 -0.000 0.000 0.313 607 I C -2.903 173.217 176.117 0.005 0.000 1.155 607 I CA -2.893 58.413 61.300 0.009 0.000 0.977 607 I CB 2.228 40.235 38.000 0.012 0.000 1.248 607 I HN 0.165 nan 8.210 nan 0.000 0.453 608 P HA 0.186 nan 4.420 nan 0.000 0.276 608 P C 0.004 177.307 177.300 0.006 0.000 1.230 608 P CA -0.010 63.094 63.100 0.006 0.000 0.776 608 P CB 0.923 32.629 31.700 0.010 0.000 0.888 609 E N 3.051 123.253 120.200 0.003 0.000 2.160 609 E HA -0.245 4.104 4.350 -0.000 0.000 0.195 609 E C 1.738 178.342 176.600 0.006 0.000 0.991 609 E CA 1.354 57.756 56.400 0.003 0.000 0.810 609 E CB -0.277 29.424 29.700 0.002 0.000 0.742 609 E HN 0.509 nan 8.360 nan 0.000 0.466 610 A N 0.693 123.517 122.820 0.007 0.000 2.070 610 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 610 A C 1.060 178.650 177.584 0.009 0.000 1.159 610 A CA 0.764 52.806 52.037 0.008 0.000 0.656 610 A CB -0.177 18.828 19.000 0.009 0.000 0.800 610 A HN 0.168 nan 8.150 nan 0.000 0.453 614 D N 1.580 121.986 120.400 0.010 0.000 2.277 614 D HA 0.085 4.725 4.640 -0.000 0.000 0.208 614 D C 0.873 177.180 176.300 0.011 0.000 0.962 614 D CA 0.814 54.821 54.000 0.011 0.000 0.865 614 D CB 0.272 41.080 40.800 0.013 0.000 0.939 614 D HN 0.105 nan 8.370 nan 0.000 0.510 615 V N 3.478 123.399 119.914 0.012 0.000 2.475 615 V HA -0.102 4.018 4.120 -0.000 0.000 0.292 615 V C 0.747 176.848 176.094 0.011 0.000 1.003 615 V CA 0.109 62.416 62.300 0.012 0.000 1.120 615 V CB 0.214 32.044 31.823 0.012 0.000 0.937 615 V HN 0.026 nan 8.190 nan 0.000 0.476 616 I N 3.934 124.511 120.570 0.012 0.000 2.441 616 I HA 0.186 4.356 4.170 -0.000 0.000 0.287 616 I C 0.706 176.830 176.117 0.012 0.000 1.049 616 I CA -0.445 60.861 61.300 0.011 0.000 1.381 616 I CB 0.821 38.827 38.000 0.011 0.000 1.409 616 I HN 0.670 nan 8.210 nan 0.000 0.523 617 E N 4.326 124.533 120.200 0.010 0.000 2.829 617 E HA -0.085 4.264 4.350 -0.000 0.000 0.264 617 E C -0.371 176.237 176.600 0.012 0.000 0.922 617 E CA 0.909 57.316 56.400 0.011 0.000 0.960 617 E CB 0.334 30.039 29.700 0.009 0.000 0.918 617 E HN 0.700 nan 8.360 nan 0.000 0.497 618 T N 3.034 117.597 114.554 0.014 0.000 2.843 618 T HA 0.489 4.839 4.350 -0.000 0.000 0.302 618 T C -1.507 173.203 174.700 0.016 0.000 1.232 618 T CA -0.638 61.471 62.100 0.015 0.000 1.009 618 T CB 0.682 69.562 68.868 0.019 0.000 1.254 618 T HN 0.559 nan 8.240 nan 0.000 0.504 619 E N 0.583 120.793 120.200 0.016 0.000 2.378 619 E HA 0.612 4.962 4.350 -0.000 0.000 0.265 619 E C 0.568 177.180 176.600 0.020 0.000 0.932 619 E CA -0.804 55.605 56.400 0.016 0.000 0.795 619 E CB 1.451 31.158 29.700 0.012 0.000 1.296 619 E HN 1.085 nan 8.360 nan 0.000 0.438 620 G N 0.261 109.073 108.800 0.020 0.000 2.176 620 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.253 620 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.253 620 G C -0.105 174.815 174.900 0.034 0.000 0.979 620 G CA 0.439 45.552 45.100 0.022 0.000 0.641 620 G HN 0.667 nan 8.290 nan 0.000 0.530 621 I N -0.320 120.273 120.570 0.038 0.000 2.787 621 I HA 0.456 4.626 4.170 -0.000 0.000 0.294 621 I C -0.781 175.364 176.117 0.046 0.000 1.365 621 I CA -0.918 60.414 61.300 0.053 0.000 1.029 621 I CB 1.771 39.812 38.000 0.068 0.000 1.313 621 I HN 0.098 nan 8.210 nan 0.000 0.431 622 E N 7.457 127.688 120.200 0.052 0.000 2.180 622 E HA 0.330 4.680 4.350 -0.000 0.000 0.283 622 E C -1.120 175.503 176.600 0.039 0.000 1.061 622 E CA -0.409 56.016 56.400 0.041 0.000 0.861 622 E CB 0.717 30.442 29.700 0.041 0.000 1.056 622 E HN 0.449 nan 8.360 nan 0.000 0.407 623 I N 6.707 127.294 120.570 0.028 0.000 2.304 623 I HA 0.215 4.384 4.170 -0.000 0.000 0.291 623 I C -0.108 176.017 176.117 0.014 0.000 1.018 623 I CA -0.390 60.924 61.300 0.023 0.000 1.260 623 I CB 0.834 38.846 38.000 0.020 0.000 1.390 623 I HN 0.449 nan 8.210 nan 0.000 0.475 624 I N 9.191 129.766 120.570 0.009 0.000 2.388 624 I HA 0.295 4.465 4.170 -0.000 0.000 0.281 624 I C -2.208 173.905 176.117 -0.007 0.000 1.046 624 I CA -1.895 59.403 61.300 -0.003 0.000 1.187 624 I CB 1.056 39.045 38.000 -0.018 0.000 1.351 624 I HN 0.292 nan 8.210 nan 0.000 0.472 625 P HA 0.219 nan 4.420 nan 0.000 0.279 625 P C -0.752 176.542 177.300 -0.009 0.000 1.239 625 P CA -0.140 62.958 63.100 -0.004 0.000 0.789 625 P CB 1.815 33.515 31.700 0.000 0.000 0.933 626 V N 0.584 120.492 119.914 -0.010 0.000 2.876 626 V HA 0.502 4.622 4.120 -0.000 0.000 0.312 626 V C 0.985 177.075 176.094 -0.007 0.000 1.085 626 V CA -0.809 61.484 62.300 -0.012 0.000 0.945 626 V CB 2.169 33.979 31.823 -0.021 0.000 1.017 626 V HN 0.628 nan 8.190 nan 0.000 0.428 627 K N 1.095 121.491 120.400 -0.006 0.000 2.370 627 K HA 0.331 4.651 4.320 -0.000 0.000 0.194 627 K C 0.525 177.124 176.600 -0.002 0.000 1.070 627 K CA 0.754 57.040 56.287 -0.003 0.000 0.998 627 K CB 0.720 33.219 32.500 -0.002 0.000 0.911 627 K HN 0.941 nan 8.250 nan 0.000 0.533 628 T N -2.200 112.351 114.554 -0.005 0.000 2.864 628 T HA 0.271 4.621 4.350 -0.000 0.000 0.299 628 T C 0.436 175.134 174.700 -0.003 0.000 1.166 628 T CA -0.984 61.114 62.100 -0.003 0.000 1.007 628 T CB 1.535 70.401 68.868 -0.004 0.000 1.219 628 T HN -0.008 nan 8.240 nan 0.000 0.506 629 L N 0.836 122.060 121.223 0.002 0.000 2.131 629 L HA 0.068 4.408 4.340 -0.000 0.000 0.210 629 L C 1.847 178.724 176.870 0.011 0.000 1.092 629 L CA 1.962 56.809 54.840 0.012 0.000 0.759 629 L CB -1.104 40.964 42.059 0.016 0.000 0.903 629 L HN 0.753 nan 8.230 nan 0.000 0.435 630 D N 0.013 120.413 120.400 -0.001 0.000 2.123 630 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 630 D C 1.991 178.286 176.300 -0.007 0.000 0.992 630 D CA 1.697 55.692 54.000 -0.008 0.000 0.833 630 D CB -0.019 40.773 40.800 -0.013 0.000 0.954 630 D HN 0.578 nan 8.370 nan 0.000 0.455 631 E N 0.153 120.347 120.200 -0.009 0.000 2.150 631 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 631 E C 2.388 178.974 176.600 -0.024 0.000 0.985 631 E CA 0.378 56.768 56.400 -0.016 0.000 0.814 631 E CB 0.040 29.729 29.700 -0.018 0.000 0.752 631 E HN 0.353 nan 8.360 nan 0.000 0.466 632 I N 0.784 121.342 120.570 -0.019 0.000 2.202 632 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 632 I C 2.417 178.534 176.117 0.001 0.000 1.091 632 I CA 0.609 61.885 61.300 -0.040 0.000 1.368 632 I CB -0.328 37.657 38.000 -0.025 0.000 1.058 632 I HN -0.045 nan 8.210 nan 0.000 0.410 633 V N 2.215 122.181 119.914 0.088 0.000 2.233 633 V HA -0.246 3.874 4.120 -0.000 0.000 0.252 633 V C -0.182 176.028 176.094 0.193 0.000 1.063 633 V CA 2.661 65.092 62.300 0.219 0.000 1.032 633 V CB -2.203 29.646 31.823 0.044 0.000 0.645 633 V HN 0.387 nan 8.190 nan 0.000 0.446 634 P HA -0.106 nan 4.420 nan 0.000 0.223 634 P C 1.737 179.043 177.300 0.011 0.000 1.151 634 P CA 1.393 64.518 63.100 0.041 0.000 0.787 634 P CB -0.028 31.677 31.700 0.008 0.000 0.788 635 L N -0.463 120.733 121.223 -0.044 0.000 2.313 635 L HA -0.022 4.318 4.340 -0.000 0.000 0.214 635 L C 2.422 179.142 176.870 -0.250 0.000 1.119 635 L CA 0.947 55.708 54.840 -0.132 0.000 0.809 635 L CB -0.381 41.572 42.059 -0.177 0.000 0.933 635 L HN -0.056 nan 8.230 nan 0.000 0.449 636 V N -6.167 113.598 119.914 -0.249 0.000 3.572 636 V HA 0.235 4.355 4.120 -0.000 0.000 0.260 636 V C 0.680 176.655 176.094 -0.198 0.000 1.324 636 V CA -0.312 61.744 62.300 -0.408 0.000 1.068 636 V CB -0.211 31.186 31.823 -0.709 0.000 0.837 636 V HN -0.072 nan 8.190 nan 0.000 0.450 637 F N 2.075 122.000 119.950 -0.041 0.000 2.375 637 F HA 0.601 5.128 4.527 -0.000 0.000 0.333 637 F C 0.372 176.182 175.800 0.016 0.000 1.104 637 F CA -0.426 57.580 58.000 0.010 0.000 1.149 637 F CB 1.006 40.006 39.000 0.000 0.000 1.190 637 F HN 0.006 nan 8.300 nan 0.000 0.533 638 D N 2.902 123.432 120.400 0.216 0.000 2.485 638 D HA 0.271 4.910 4.640 -0.000 0.000 0.221 638 D C 0.407 176.787 176.300 0.134 0.000 1.112 638 D CA 0.076 54.158 54.000 0.137 0.000 0.911 638 D CB 0.285 41.148 40.800 0.104 0.000 1.019 638 D HN 0.451 nan 8.370 nan 0.000 0.516 639 L N 1.566 122.853 121.223 0.108 0.000 2.446 639 L HA 0.195 4.535 4.340 -0.000 0.000 0.219 639 L C 0.675 177.573 176.870 0.046 0.000 1.116 639 L CA 0.058 54.939 54.840 0.068 0.000 0.844 639 L CB -0.115 41.969 42.059 0.041 0.000 0.970 639 L HN 0.290 nan 8.230 nan 0.000 0.457 640 D N 0.000 120.428 120.400 0.047 0.000 6.856 640 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 640 D CA 0.000 54.021 54.000 0.035 0.000 0.868 640 D CB 0.000 40.821 40.800 0.034 0.000 0.688 640 D HN 0.000 nan 8.370 nan 0.000 0.683