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 3c4f_1_B DATA FIRST_RESID 464 DATA SEQUENCE ELPEDPRWEL PRDRLVLGKP LGEGAFGQVV LAEAIGLDKD KPNRVTKVAV DATA SEQUENCE KMLKSDATEK DLSDLISEME MMKMIGKHKN IINLLGACTQ DGPLYVIVEY DATA SEQUENCE ASKGNLREYL QARRPPXXXX XXXXXXXXEE QLSSKDLVSC AYQVARGMEY DATA SEQUENCE LASKKCIHRD LAARNVLVTE DNVMKIADFG LARDIHHIDY YKKTTNGRLP DATA SEQUENCE VKWMAPEALF DRIYTHQSDV WSFGVLLWEI FTLGGSPYPG VPVEELFKLL DATA SEQUENCE KEGHRMDKPS NCTNELYMMM RDCWHAVPSQ RPTFKQLVED LDRIVALTSN DATA SEQUENCE QE 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 464 E HA 0.000 nan 4.350 nan 0.000 0.291 464 E C 0.000 176.590 176.600 -0.017 0.000 1.382 464 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 464 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 465 L N 2.903 124.114 121.223 -0.019 0.000 2.343 465 L HA 0.531 4.871 4.340 0.001 0.000 0.275 465 L C -2.309 174.556 176.870 -0.008 0.000 1.056 465 L CA -1.980 52.850 54.840 -0.017 0.000 0.804 465 L CB 1.057 43.102 42.059 -0.025 0.000 1.203 465 L HN -0.005 nan 8.230 nan 0.000 0.440 466 P HA 0.061 nan 4.420 nan 0.000 0.266 466 P C -0.657 176.651 177.300 0.014 0.000 1.195 466 P CA -0.197 62.907 63.100 0.006 0.000 0.768 466 P CB 0.455 32.159 31.700 0.008 0.000 0.838 467 E N 1.681 121.893 120.200 0.020 0.000 2.319 467 E HA 0.208 4.558 4.350 0.001 0.000 0.268 467 E C -0.657 175.973 176.600 0.051 0.000 1.050 467 E CA 0.117 56.536 56.400 0.031 0.000 0.878 467 E CB 0.743 30.458 29.700 0.025 0.000 1.066 467 E HN 0.306 nan 8.360 nan 0.000 0.406 468 D N 3.037 123.483 120.400 0.077 0.000 2.381 468 D HA 0.228 4.869 4.640 0.001 0.000 0.245 468 D C -2.177 174.193 176.300 0.117 0.000 1.297 468 D CA -1.697 52.373 54.000 0.116 0.000 0.931 468 D CB 1.136 42.045 40.800 0.181 0.000 1.334 468 D HN -0.000 nan 8.370 nan 0.000 0.535 469 P HA -0.077 nan 4.420 nan 0.000 0.219 469 P C 1.284 178.584 177.300 -0.001 0.000 1.146 469 P CA 0.780 63.900 63.100 0.033 0.000 0.808 469 P CB 0.361 32.068 31.700 0.011 0.000 0.779 470 R N -1.764 118.717 120.500 -0.032 0.000 2.105 470 R HA -0.131 4.210 4.340 0.001 0.000 0.239 470 R C 1.742 177.848 176.300 -0.324 0.000 1.135 470 R CA 1.668 57.641 56.100 -0.211 0.000 0.967 470 R CB -0.634 29.483 30.300 -0.305 0.000 0.861 470 R HN 0.345 nan 8.270 nan 0.000 0.442 471 W N 0.170 121.479 121.300 0.014 0.000 3.058 471 W HA 0.172 4.833 4.660 0.001 0.000 0.306 471 W C 0.352 176.881 176.519 0.017 0.000 1.188 471 W CA -0.800 56.556 57.345 0.017 0.000 1.651 471 W CB 0.349 29.820 29.460 0.019 0.000 1.051 471 W HN -0.090 nan 8.180 nan 0.000 0.592 472 E N 1.696 122.015 120.200 0.198 0.000 2.414 472 E HA 0.219 4.570 4.350 0.001 0.000 0.263 472 E C -0.994 175.664 176.600 0.097 0.000 1.000 472 E CA 0.161 56.639 56.400 0.130 0.000 0.914 472 E CB 0.491 30.240 29.700 0.083 0.000 0.948 472 E HN -0.059 nan 8.360 nan 0.000 0.444 473 L N 6.373 127.653 121.223 0.095 0.000 2.381 473 L HA 0.544 4.885 4.340 0.001 0.000 0.274 473 L C -2.548 174.362 176.870 0.066 0.000 0.988 473 L CA -2.153 52.734 54.840 0.078 0.000 0.824 473 L CB 1.851 43.966 42.059 0.094 0.000 1.263 473 L HN 0.505 nan 8.230 nan 0.000 0.410 474 P HA 0.196 nan 4.420 nan 0.000 0.266 474 P C -0.046 177.288 177.300 0.057 0.000 1.195 474 P CA 0.019 63.144 63.100 0.042 0.000 0.768 474 P CB 0.533 32.251 31.700 0.030 0.000 0.838 475 R N 2.022 122.557 120.500 0.058 0.000 2.148 475 R HA -0.110 4.230 4.340 0.001 0.000 0.227 475 R C 1.324 177.667 176.300 0.073 0.000 1.103 475 R CA 1.435 57.588 56.100 0.089 0.000 0.983 475 R CB -0.410 29.937 30.300 0.078 0.000 0.874 475 R HN 0.615 nan 8.270 nan 0.000 0.451 476 D N 0.308 120.736 120.400 0.047 0.000 2.363 476 D HA -0.124 4.516 4.640 0.001 0.000 0.220 476 D C 0.991 177.308 176.300 0.029 0.000 0.994 476 D CA 0.583 54.604 54.000 0.034 0.000 0.890 476 D CB -0.010 40.805 40.800 0.024 0.000 0.906 476 D HN 0.007 nan 8.370 nan 0.000 0.530 477 R N -0.004 120.516 120.500 0.033 0.000 2.480 477 R HA 0.307 4.647 4.340 0.001 0.000 0.277 477 R C -0.315 176.000 176.300 0.026 0.000 1.008 477 R CA -0.328 55.788 56.100 0.026 0.000 1.090 477 R CB 0.040 30.357 30.300 0.028 0.000 1.234 477 R HN 0.191 nan 8.270 nan 0.000 0.549 478 L N -0.134 121.106 121.223 0.028 0.000 2.528 478 L HA 0.318 4.658 4.340 0.001 0.000 0.267 478 L C -1.318 175.547 176.870 -0.007 0.000 0.961 478 L CA -0.607 54.240 54.840 0.011 0.000 0.866 478 L CB 2.288 44.368 42.059 0.035 0.000 1.248 478 L HN -0.240 nan 8.230 nan 0.000 0.404 479 V N 6.047 125.942 119.914 -0.032 0.000 2.347 479 V HA 0.422 4.542 4.120 0.001 0.000 0.280 479 V C 0.335 176.384 176.094 -0.076 0.000 1.021 479 V CA -0.587 61.689 62.300 -0.040 0.000 0.847 479 V CB 1.315 33.120 31.823 -0.031 0.000 0.990 479 V HN 0.608 nan 8.190 nan 0.000 0.444 480 L N 4.300 125.470 121.223 -0.088 0.000 2.439 480 L HA 0.655 4.996 4.340 0.001 0.000 0.269 480 L C 1.052 177.867 176.870 -0.093 0.000 1.179 480 L CA 0.429 55.194 54.840 -0.125 0.000 0.828 480 L CB 0.639 42.611 42.059 -0.144 0.000 1.106 480 L HN 0.789 nan 8.230 nan 0.000 0.467 481 G N 1.348 110.085 108.800 -0.105 0.000 3.195 481 G HA2 0.399 4.359 3.960 0.001 0.000 0.217 481 G HA3 0.399 4.359 3.960 0.001 0.000 0.217 481 G C -1.168 173.688 174.900 -0.074 0.000 1.166 481 G CA -0.716 44.333 45.100 -0.085 0.000 0.812 481 G HN 0.616 nan 8.290 nan 0.000 0.617 482 K N 0.377 120.737 120.400 -0.066 0.000 2.219 482 K HA 0.456 4.776 4.320 0.001 0.000 0.258 482 K C -2.644 173.931 176.600 -0.042 0.000 1.008 482 K CA -0.878 55.383 56.287 -0.043 0.000 0.928 482 K CB 0.562 33.045 32.500 -0.028 0.000 0.983 482 K HN 0.079 nan 8.250 nan 0.000 0.484 483 P HA 0.070 nan 4.420 nan 0.000 0.269 483 P C -0.926 176.385 177.300 0.018 0.000 1.215 483 P CA -0.108 62.990 63.100 -0.002 0.000 0.780 483 P CB 0.496 32.202 31.700 0.010 0.000 0.898 484 L N 0.992 122.239 121.223 0.041 0.000 2.370 484 L HA 0.579 4.919 4.340 0.001 0.000 0.266 484 L C 1.200 178.152 176.870 0.137 0.000 1.002 484 L CA -0.489 54.402 54.840 0.086 0.000 0.818 484 L CB 1.779 43.889 42.059 0.085 0.000 1.325 484 L HN 0.694 nan 8.230 nan 0.000 0.418 485 G N 0.453 109.355 108.800 0.171 0.000 2.162 485 G HA2 -0.265 3.695 3.960 0.001 0.000 0.260 485 G HA3 -0.265 3.695 3.960 0.001 0.000 0.260 485 G C 0.383 175.360 174.900 0.128 0.000 0.976 485 G CA 0.309 45.550 45.100 0.236 0.000 0.655 485 G HN 0.772 nan 8.290 nan 0.000 0.533 486 E N -2.146 118.104 120.200 0.083 0.000 2.586 486 E HA -0.298 4.053 4.350 0.001 0.000 0.259 486 E C 1.719 178.330 176.600 0.017 0.000 1.107 486 E CA 1.894 58.319 56.400 0.042 0.000 0.754 486 E CB -1.818 27.901 29.700 0.032 0.000 1.335 486 E HN 2.385 nan 8.360 nan 0.000 0.411 487 G N -1.037 107.781 108.800 0.030 0.000 2.184 487 G HA2 -0.410 3.550 3.960 0.001 0.000 0.264 487 G HA3 -0.410 3.550 3.960 0.001 0.000 0.264 487 G C 1.119 175.993 174.900 -0.043 0.000 0.975 487 G CA 1.043 46.147 45.100 0.008 0.000 0.642 487 G HN 0.925 nan 8.290 nan 0.000 0.536 488 A N -0.551 122.200 122.820 -0.114 0.000 2.015 488 A HA 0.432 4.752 4.320 0.001 0.000 0.219 488 A C 1.658 178.936 177.584 -0.510 0.000 1.163 488 A CA 1.807 53.641 52.037 -0.337 0.000 0.646 488 A CB -0.299 18.414 19.000 -0.477 0.000 0.806 488 A HN 0.780 nan 8.150 nan 0.000 0.448 489 F N -0.811 119.137 119.950 -0.004 0.000 2.647 489 F HA 0.445 4.973 4.527 0.001 0.000 0.300 489 F C 1.472 177.261 175.800 -0.019 0.000 1.106 489 F CA 0.454 58.446 58.000 -0.013 0.000 1.313 489 F CB 0.223 39.218 39.000 -0.008 0.000 1.007 489 F HN 0.465 nan 8.300 nan 0.000 0.536 490 G N 0.840 109.689 108.800 0.082 0.000 2.545 490 G HA2 -0.297 3.663 3.960 0.001 0.000 0.216 490 G HA3 -0.297 3.663 3.960 0.001 0.000 0.216 490 G C -0.543 174.393 174.900 0.061 0.000 1.314 490 G CA -0.827 44.305 45.100 0.053 0.000 0.906 490 G HN 0.235 nan 8.290 nan 0.000 0.563 491 Q N -0.008 119.818 119.800 0.043 0.000 2.381 491 Q HA 0.525 4.865 4.340 0.001 0.000 0.243 491 Q C -0.396 175.623 176.000 0.031 0.000 1.154 491 Q CA -0.261 55.562 55.803 0.035 0.000 0.899 491 Q CB 0.373 29.128 28.738 0.029 0.000 1.396 491 Q HN 0.746 nan 8.270 nan 0.000 0.485 492 V N 5.035 124.970 119.914 0.035 0.000 2.588 492 V HA 0.587 4.708 4.120 0.001 0.000 0.304 492 V C -0.473 175.614 176.094 -0.011 0.000 1.042 492 V CA -0.817 61.492 62.300 0.015 0.000 0.877 492 V CB 1.736 33.592 31.823 0.054 0.000 0.996 492 V HN 0.580 nan 8.190 nan 0.000 0.425 493 V N 3.078 122.955 119.914 -0.061 0.000 2.914 493 V HA 0.785 4.905 4.120 0.001 0.000 0.314 493 V C -0.593 175.423 176.094 -0.130 0.000 1.084 493 V CA -1.045 61.203 62.300 -0.087 0.000 0.963 493 V CB 1.888 33.645 31.823 -0.109 0.000 1.025 493 V HN 0.735 nan 8.190 nan 0.000 0.432 494 L N 3.220 124.348 121.223 -0.160 0.000 2.452 494 L HA 0.845 5.185 4.340 0.001 0.000 0.267 494 L C 0.228 176.966 176.870 -0.221 0.000 1.188 494 L CA 1.080 55.759 54.840 -0.268 0.000 0.821 494 L CB 0.684 42.536 42.059 -0.345 0.000 1.102 494 L HN 1.417 nan 8.230 nan 0.000 0.470 495 A N 3.578 126.260 122.820 -0.230 0.000 2.606 495 A HA 0.650 4.970 4.320 0.001 0.000 0.293 495 A C -1.322 176.180 177.584 -0.137 0.000 1.082 495 A CA -0.734 51.203 52.037 -0.166 0.000 0.685 495 A CB 1.041 19.945 19.000 -0.159 0.000 1.284 495 A HN 0.701 nan 8.150 nan 0.000 0.408 496 E N 0.507 120.651 120.200 -0.093 0.000 2.133 496 E HA 0.553 4.904 4.350 0.001 0.000 0.274 496 E C -0.357 176.221 176.600 -0.036 0.000 0.930 496 E CA -0.539 55.826 56.400 -0.059 0.000 0.770 496 E CB 2.007 31.680 29.700 -0.046 0.000 1.104 496 E HN 0.805 nan 8.360 nan 0.000 0.403 497 A N 3.679 126.487 122.820 -0.019 0.000 2.325 497 A HA 0.630 4.950 4.320 0.001 0.000 0.333 497 A C -0.506 177.081 177.584 0.006 0.000 1.155 497 A CA -0.633 51.404 52.037 -0.001 0.000 0.814 497 A CB 0.461 19.469 19.000 0.012 0.000 1.206 497 A HN 0.581 nan 8.150 nan 0.000 0.482 498 I N 2.281 122.857 120.570 0.010 0.000 2.390 498 I HA 0.596 4.767 4.170 0.001 0.000 0.283 498 I C 0.907 177.032 176.117 0.013 0.000 1.016 498 I CA 0.912 62.218 61.300 0.010 0.000 1.151 498 I CB 1.335 39.340 38.000 0.008 0.000 1.293 498 I HN 1.100 nan 8.210 nan 0.000 0.458 499 G N 4.077 112.884 108.800 0.012 0.000 2.130 499 G HA2 -0.181 3.780 3.960 0.001 0.000 0.222 499 G HA3 -0.181 3.780 3.960 0.001 0.000 0.222 499 G C 0.525 175.432 174.900 0.012 0.000 1.694 499 G CA -0.163 44.943 45.100 0.010 0.000 1.432 499 G HN 0.559 nan 8.290 nan 0.000 0.476 500 L N 0.026 121.261 121.223 0.019 0.000 3.497 500 L HA -0.230 4.110 4.340 0.001 0.000 0.054 500 L C 0.723 177.594 176.870 0.002 0.000 4.400 500 L CA 2.269 57.124 54.840 0.025 0.000 0.545 500 L CB -1.324 40.755 42.059 0.034 0.000 3.530 500 L HN 0.715 nan 8.230 nan 0.000 0.785 501 D N 1.483 121.881 120.400 -0.002 0.000 2.313 501 D HA 0.133 4.774 4.640 0.001 0.000 0.239 501 D C 0.922 177.213 176.300 -0.015 0.000 1.142 501 D CA -0.072 53.918 54.000 -0.016 0.000 0.847 501 D CB 1.301 42.094 40.800 -0.012 0.000 1.082 501 D HN 0.394 nan 8.370 nan 0.000 0.480 502 K N 2.642 123.028 120.400 -0.023 0.000 2.589 502 K HA -0.059 4.261 4.320 0.001 0.000 0.192 502 K C -0.214 176.376 176.600 -0.016 0.000 1.029 502 K CA 0.471 56.747 56.287 -0.018 0.000 1.031 502 K CB 0.233 32.718 32.500 -0.024 0.000 0.821 502 K HN 0.154 nan 8.250 nan 0.000 0.502 503 D N 1.778 122.169 120.400 -0.016 0.000 2.350 503 D HA -0.017 4.624 4.640 0.001 0.000 0.213 503 D C -0.038 176.257 176.300 -0.009 0.000 1.031 503 D CA 0.567 54.559 54.000 -0.013 0.000 0.861 503 D CB 0.420 41.211 40.800 -0.015 0.000 0.926 503 D HN 0.300 nan 8.370 nan 0.000 0.520 504 K N -0.315 120.080 120.400 -0.007 0.000 3.157 504 K HA 0.251 4.571 4.320 0.001 0.000 0.173 504 K C -2.686 173.913 176.600 -0.002 0.000 1.127 504 K CA -1.188 55.097 56.287 -0.004 0.000 0.849 504 K CB 1.122 33.621 32.500 -0.002 0.000 1.038 504 K HN -0.201 nan 8.250 nan 0.000 0.603 505 P HA -0.029 nan 4.420 nan 0.000 0.242 505 P C -0.125 177.176 177.300 0.002 0.000 1.198 505 P CA 0.830 63.930 63.100 0.000 0.000 0.756 505 P CB 0.026 31.726 31.700 -0.001 0.000 0.911 506 N N -1.716 116.985 118.700 0.002 0.000 2.171 506 N HA 0.077 4.817 4.740 0.001 0.000 0.212 506 N C 0.323 175.835 175.510 0.003 0.000 1.184 506 N CA -0.227 52.825 53.050 0.003 0.000 0.888 506 N CB 0.141 38.629 38.487 0.002 0.000 1.038 506 N HN -0.170 nan 8.380 nan 0.000 0.517 507 R N 1.145 121.647 120.500 0.004 0.000 2.389 507 R HA 0.207 4.547 4.340 0.001 0.000 0.295 507 R C -0.705 175.599 176.300 0.007 0.000 1.075 507 R CA -0.407 55.696 56.100 0.006 0.000 1.005 507 R CB 0.324 30.627 30.300 0.006 0.000 0.987 507 R HN -0.033 nan 8.270 nan 0.000 0.452 508 V N 1.288 121.206 119.914 0.007 0.000 2.394 508 V HA 0.627 4.747 4.120 0.001 0.000 0.282 508 V C -0.449 175.651 176.094 0.011 0.000 1.031 508 V CA -0.479 61.824 62.300 0.006 0.000 0.881 508 V CB 1.787 33.611 31.823 0.001 0.000 0.982 508 V HN 0.715 nan 8.190 nan 0.000 0.451 509 T N 5.131 119.693 114.554 0.013 0.000 2.771 509 T HA 0.437 4.788 4.350 0.001 0.000 0.281 509 T C -0.165 174.545 174.700 0.017 0.000 0.982 509 T CA -0.634 61.481 62.100 0.025 0.000 0.978 509 T CB 1.086 69.972 68.868 0.031 0.000 0.930 509 T HN 0.798 nan 8.240 nan 0.000 0.447 510 K N 2.534 122.957 120.400 0.037 0.000 2.379 510 K HA 0.464 4.785 4.320 0.001 0.000 0.284 510 K C 0.165 176.788 176.600 0.039 0.000 1.044 510 K CA -0.435 55.851 56.287 -0.002 0.000 0.974 510 K CB 0.527 33.058 32.500 0.051 0.000 0.962 510 K HN 0.520 nan 8.250 nan 0.000 0.474 511 V N -1.213 118.663 119.914 -0.063 0.000 3.167 511 V HA 0.867 4.988 4.120 0.001 0.000 0.310 511 V C -1.091 174.949 176.094 -0.089 0.000 1.207 511 V CA -1.225 61.073 62.300 -0.003 0.000 1.059 511 V CB 1.854 33.679 31.823 0.002 0.000 1.079 511 V HN 0.728 nan 8.190 nan 0.000 0.446 512 A N 0.844 123.652 122.820 -0.019 0.000 2.337 512 A HA 0.914 5.234 4.320 0.001 0.000 0.329 512 A C -0.798 176.747 177.584 -0.065 0.000 1.146 512 A CA -0.711 51.295 52.037 -0.050 0.000 0.800 512 A CB 1.673 20.678 19.000 0.008 0.000 1.220 512 A HN 1.540 nan 8.150 nan 0.000 0.472 513 V N 2.327 122.183 119.914 -0.097 0.000 2.525 513 V HA 0.407 4.528 4.120 0.001 0.000 0.299 513 V C -0.125 175.917 176.094 -0.086 0.000 1.034 513 V CA -0.638 61.593 62.300 -0.114 0.000 0.863 513 V CB 1.522 33.202 31.823 -0.239 0.000 0.999 513 V HN 0.951 nan 8.190 nan 0.000 0.423 514 K N 6.399 126.779 120.400 -0.034 0.000 2.159 514 K HA 0.884 5.204 4.320 0.001 0.000 0.266 514 K C -0.553 176.080 176.600 0.056 0.000 0.975 514 K CA -0.572 55.715 56.287 0.000 0.000 0.865 514 K CB 1.374 33.869 32.500 -0.008 0.000 1.087 514 K HN 0.848 nan 8.250 nan 0.000 0.446 515 M N 2.432 122.075 119.600 0.071 0.000 2.683 515 M HA 0.393 4.874 4.480 0.001 0.000 0.274 515 M C -1.422 174.922 176.300 0.073 0.000 1.272 515 M CA -1.131 54.248 55.300 0.131 0.000 0.833 515 M CB 1.150 33.899 32.600 0.248 0.000 1.708 515 M HN 0.353 nan 8.290 nan 0.000 0.463 516 L N 1.621 122.882 121.223 0.063 0.000 2.464 516 L HA 0.371 4.712 4.340 0.001 0.000 0.264 516 L C 0.313 177.206 176.870 0.038 0.000 1.199 516 L CA -0.268 54.593 54.840 0.035 0.000 0.818 516 L CB 0.406 42.476 42.059 0.018 0.000 1.102 516 L HN 0.698 nan 8.230 nan 0.000 0.473 517 K N 0.031 120.445 120.400 0.024 0.000 2.090 517 K HA 0.174 4.494 4.320 0.001 0.000 0.250 517 K C 1.041 177.652 176.600 0.017 0.000 1.004 517 K CA -0.401 55.899 56.287 0.021 0.000 0.919 517 K CB 1.360 33.868 32.500 0.014 0.000 1.045 517 K HN 0.486 nan 8.250 nan 0.000 0.471 518 S N 0.820 116.530 115.700 0.016 0.000 2.374 518 S HA -0.151 4.319 4.470 0.001 0.000 0.227 518 S C 0.674 175.277 174.600 0.006 0.000 1.037 518 S CA 1.460 59.667 58.200 0.012 0.000 1.024 518 S CB -0.097 63.110 63.200 0.011 0.000 0.861 518 S HN 0.549 nan 8.310 nan 0.000 0.456 519 D N 1.355 121.757 120.400 0.004 0.000 2.881 519 D HA 0.462 5.102 4.640 0.001 0.000 0.240 519 D C -0.140 176.160 176.300 -0.001 0.000 1.249 519 D CA -0.082 53.918 54.000 0.001 0.000 0.839 519 D CB -0.033 40.767 40.800 -0.000 0.000 1.042 519 D HN 0.302 nan 8.370 nan 0.000 0.475 520 A N 0.053 122.872 122.820 -0.000 0.000 2.302 520 A HA 0.585 4.906 4.320 0.001 0.000 0.285 520 A C 0.850 178.430 177.584 -0.006 0.000 1.105 520 A CA -0.466 51.569 52.037 -0.002 0.000 0.816 520 A CB 0.680 19.680 19.000 -0.000 0.000 1.067 520 A HN 0.269 nan 8.150 nan 0.000 0.489 521 T N -1.542 113.007 114.554 -0.008 0.000 2.922 521 T HA 0.393 4.743 4.350 0.001 0.000 0.281 521 T C 0.666 175.359 174.700 -0.011 0.000 1.005 521 T CA -0.342 61.752 62.100 -0.010 0.000 0.982 521 T CB 0.854 69.716 68.868 -0.010 0.000 1.158 521 T HN 0.565 nan 8.240 nan 0.000 0.566 522 E N -0.081 120.112 120.200 -0.012 0.000 2.153 522 E HA -0.126 4.224 4.350 0.001 0.000 0.194 522 E C 1.769 178.360 176.600 -0.015 0.000 0.988 522 E CA 0.996 57.388 56.400 -0.014 0.000 0.811 522 E CB -0.075 29.617 29.700 -0.013 0.000 0.746 522 E HN 0.521 nan 8.360 nan 0.000 0.466 523 K N 1.232 121.623 120.400 -0.014 0.000 2.103 523 K HA -0.093 4.227 4.320 0.001 0.000 0.204 523 K C 1.499 178.089 176.600 -0.015 0.000 1.052 523 K CA 1.070 57.349 56.287 -0.014 0.000 0.945 523 K CB -0.072 32.422 32.500 -0.011 0.000 0.722 523 K HN -0.055 nan 8.250 nan 0.000 0.443 524 D N 0.223 120.615 120.400 -0.014 0.000 2.144 524 D HA -0.162 4.478 4.640 0.001 0.000 0.199 524 D C 1.726 178.016 176.300 -0.017 0.000 0.984 524 D CA 0.857 54.849 54.000 -0.014 0.000 0.834 524 D CB -0.086 40.709 40.800 -0.010 0.000 0.955 524 D HN 0.139 nan 8.370 nan 0.000 0.465 525 L N 0.996 122.209 121.223 -0.017 0.000 2.027 525 L HA -0.105 4.236 4.340 0.001 0.000 0.206 525 L C 2.156 179.012 176.870 -0.025 0.000 1.074 525 L CA 1.621 56.449 54.840 -0.020 0.000 0.745 525 L CB -0.801 41.246 42.059 -0.020 0.000 0.898 525 L HN -0.152 nan 8.230 nan 0.000 0.433 526 S N -0.044 115.642 115.700 -0.024 0.000 2.370 526 S HA -0.204 4.266 4.470 0.001 0.000 0.226 526 S C 1.595 176.176 174.600 -0.032 0.000 1.033 526 S CA 1.446 59.631 58.200 -0.026 0.000 1.011 526 S CB -0.636 62.550 63.200 -0.023 0.000 0.852 526 S HN 0.530 nan 8.310 nan 0.000 0.457 527 D N 1.185 121.566 120.400 -0.032 0.000 2.097 527 D HA -0.047 4.594 4.640 0.001 0.000 0.195 527 D C 1.888 178.159 176.300 -0.049 0.000 0.989 527 D CA 0.598 54.574 54.000 -0.040 0.000 0.827 527 D CB -0.509 40.271 40.800 -0.034 0.000 0.966 527 D HN 0.203 nan 8.370 nan 0.000 0.456 528 L N 0.632 121.830 121.223 -0.042 0.000 2.083 528 L HA -0.057 4.283 4.340 0.001 0.000 0.209 528 L C 2.051 178.886 176.870 -0.058 0.000 1.083 528 L CA 1.257 56.069 54.840 -0.047 0.000 0.752 528 L CB -0.409 41.633 42.059 -0.028 0.000 0.899 528 L HN 0.041 nan 8.230 nan 0.000 0.433 529 I N -1.262 119.278 120.570 -0.049 0.000 2.179 529 I HA -0.301 3.869 4.170 0.001 0.000 0.242 529 I C 2.337 178.415 176.117 -0.064 0.000 1.088 529 I CA 1.410 62.678 61.300 -0.054 0.000 1.357 529 I CB -0.422 37.553 38.000 -0.040 0.000 1.051 529 I HN 0.193 nan 8.210 nan 0.000 0.409 530 S N -0.007 115.657 115.700 -0.059 0.000 2.400 530 S HA -0.248 4.222 4.470 0.001 0.000 0.232 530 S C 1.892 176.442 174.600 -0.083 0.000 1.025 530 S CA 1.404 59.568 58.200 -0.061 0.000 0.993 530 S CB -0.301 62.867 63.200 -0.054 0.000 0.808 530 S HN 0.459 nan 8.310 nan 0.000 0.478 531 E N 0.942 121.083 120.200 -0.099 0.000 2.051 531 E HA -0.159 4.192 4.350 0.001 0.000 0.192 531 E C 2.086 178.591 176.600 -0.159 0.000 0.991 531 E CA 1.062 57.379 56.400 -0.139 0.000 0.799 531 E CB -0.170 29.446 29.700 -0.141 0.000 0.748 531 E HN 0.520 nan 8.360 nan 0.000 0.449 532 M N 0.508 120.021 119.600 -0.146 0.000 2.086 532 M HA -0.164 4.317 4.480 0.001 0.000 0.261 532 M C 1.693 177.878 176.300 -0.191 0.000 1.067 532 M CA 1.536 56.726 55.300 -0.183 0.000 1.116 532 M CB 0.067 32.571 32.600 -0.160 0.000 1.348 532 M HN -0.013 nan 8.290 nan 0.000 0.407 533 E N 0.248 120.370 120.200 -0.130 0.000 2.153 533 E HA -0.223 4.128 4.350 0.001 0.000 0.194 533 E C 1.848 178.404 176.600 -0.073 0.000 0.988 533 E CA 1.416 57.757 56.400 -0.098 0.000 0.811 533 E CB -0.539 29.128 29.700 -0.056 0.000 0.746 533 E HN 0.554 nan 8.360 nan 0.000 0.466 534 M N 0.184 119.743 119.600 -0.069 0.000 2.132 534 M HA -0.080 4.401 4.480 0.001 0.000 0.263 534 M C 2.141 178.447 176.300 0.010 0.000 1.065 534 M CA 1.425 56.709 55.300 -0.026 0.000 1.122 534 M CB -0.175 32.402 32.600 -0.038 0.000 1.365 534 M HN -0.003 nan 8.290 nan 0.000 0.411 535 M N -0.602 118.970 119.600 -0.046 0.000 2.159 535 M HA -0.229 4.251 4.480 0.001 0.000 0.263 535 M C 1.971 178.251 176.300 -0.033 0.000 1.063 535 M CA 1.617 56.923 55.300 0.010 0.000 1.110 535 M CB -0.426 32.109 32.600 -0.108 0.000 1.374 535 M HN 0.191 nan 8.290 nan 0.000 0.411 536 K N -0.113 120.195 120.400 -0.155 0.000 2.026 536 K HA -0.100 4.220 4.320 0.001 0.000 0.208 536 K C 2.003 178.652 176.600 0.081 0.000 1.048 536 K CA 1.179 57.409 56.287 -0.094 0.000 0.929 536 K CB -0.117 32.302 32.500 -0.134 0.000 0.713 536 K HN 0.297 nan 8.250 nan 0.000 0.439 537 M N 0.410 120.043 119.600 0.055 0.000 2.175 537 M HA -0.094 4.386 4.480 0.001 0.000 0.264 537 M C 2.247 178.598 176.300 0.085 0.000 1.063 537 M CA 1.442 56.785 55.300 0.071 0.000 1.119 537 M CB -0.566 32.060 32.600 0.043 0.000 1.377 537 M HN 0.153 nan 8.290 nan 0.000 0.415 538 I N -0.366 120.266 120.570 0.104 0.000 2.353 538 I HA -0.073 4.098 4.170 0.001 0.000 0.248 538 I C 1.356 177.591 176.117 0.196 0.000 1.119 538 I CA 0.797 62.162 61.300 0.109 0.000 1.417 538 I CB -0.437 37.660 38.000 0.161 0.000 1.078 538 I HN 0.461 nan 8.210 nan 0.000 0.421 539 G N 0.914 109.851 108.800 0.228 0.000 2.698 539 G HA2 -0.225 3.735 3.960 0.001 0.000 0.225 539 G HA3 -0.225 3.735 3.960 0.001 0.000 0.225 539 G C -0.408 174.644 174.900 0.253 0.000 1.345 539 G CA -0.693 44.568 45.100 0.269 0.000 0.871 539 G HN 0.183 nan 8.290 nan 0.000 0.540 540 K N 0.225 120.719 120.400 0.157 0.000 2.144 540 K HA 0.601 4.921 4.320 0.001 0.000 0.270 540 K C -0.124 176.309 176.600 -0.278 0.000 1.005 540 K CA -0.605 55.684 56.287 0.003 0.000 0.932 540 K CB 1.061 33.568 32.500 0.012 0.000 1.021 540 K HN 0.700 nan 8.250 nan 0.000 0.462 541 H N 1.627 120.433 119.070 -0.439 0.000 3.086 541 H HA 0.039 4.595 4.556 0.001 0.000 0.353 541 H C -0.138 175.001 175.328 -0.315 0.000 1.134 541 H CA -0.360 55.323 56.048 -0.608 0.000 1.248 541 H CB 1.672 30.753 29.762 -1.134 0.000 1.878 541 H HN 0.598 nan 8.280 nan 0.000 0.527 542 K N 2.816 122.817 120.400 -0.665 0.000 2.286 542 K HA -0.114 4.206 4.320 0.001 0.000 0.203 542 K C 0.104 176.597 176.600 -0.179 0.000 1.045 542 K CA 1.878 57.947 56.287 -0.363 0.000 0.935 542 K CB 0.125 32.393 32.500 -0.387 0.000 0.737 542 K HN 0.487 nan 8.250 nan 0.000 0.460 543 N N 0.475 119.157 118.700 -0.031 0.000 2.321 543 N HA 0.191 4.932 4.740 0.001 0.000 0.242 543 N C -0.670 174.853 175.510 0.022 0.000 1.141 543 N CA -0.256 52.821 53.050 0.045 0.000 0.864 543 N CB 0.514 39.050 38.487 0.083 0.000 1.100 543 N HN 0.247 nan 8.380 nan 0.000 0.510 544 I N -3.672 116.892 120.570 -0.009 0.000 2.934 544 I HA 0.513 4.684 4.170 0.001 0.000 0.306 544 I C -0.796 175.359 176.117 0.063 0.000 1.110 544 I CA -1.109 60.170 61.300 -0.034 0.000 1.019 544 I CB 1.649 39.472 38.000 -0.295 0.000 1.227 544 I HN -0.258 nan 8.210 nan 0.000 0.434 545 I N 4.215 124.906 120.570 0.201 0.000 2.436 545 I HA 0.152 4.322 4.170 0.001 0.000 0.289 545 I C 0.029 176.280 176.117 0.223 0.000 1.083 545 I CA 0.256 61.652 61.300 0.159 0.000 1.372 545 I CB -0.392 37.669 38.000 0.101 0.000 1.408 545 I HN 0.623 nan 8.210 nan 0.000 0.516 546 N N 5.737 124.511 118.700 0.124 0.000 2.524 546 N HA 0.239 4.979 4.740 0.001 0.000 0.283 546 N C -0.364 175.199 175.510 0.088 0.000 1.142 546 N CA -0.678 52.450 53.050 0.129 0.000 0.984 546 N CB 2.135 40.680 38.487 0.096 0.000 1.155 546 N HN 0.360 nan 8.380 nan 0.000 0.467 547 L N 1.998 123.254 121.223 0.056 0.000 2.367 547 L HA 0.168 4.509 4.340 0.001 0.000 0.275 547 L C 0.628 177.581 176.870 0.138 0.000 1.129 547 L CA 0.389 55.199 54.840 -0.051 0.000 0.839 547 L CB 0.264 42.108 42.059 -0.357 0.000 1.133 547 L HN 0.546 nan 8.230 nan 0.000 0.453 548 L N 4.605 125.934 121.223 0.177 0.000 2.672 548 L HA 0.560 4.901 4.340 0.001 0.000 0.236 548 L C 0.849 177.956 176.870 0.395 0.000 1.092 548 L CA 0.305 55.325 54.840 0.301 0.000 0.887 548 L CB 0.096 42.251 42.059 0.160 0.000 1.168 548 L HN 0.836 nan 8.230 nan 0.000 0.502 549 G N -0.149 108.841 108.800 0.317 0.000 2.315 549 G HA2 0.597 4.557 3.960 0.001 0.000 0.294 549 G HA3 0.597 4.557 3.960 0.001 0.000 0.294 549 G C -2.202 172.803 174.900 0.176 0.000 1.300 549 G CA 0.063 45.373 45.100 0.350 0.000 0.843 549 G HN 0.083 nan 8.290 nan 0.000 0.527 550 A N -1.592 121.335 122.820 0.179 0.000 2.577 550 A HA 0.625 4.945 4.320 0.001 0.000 0.297 550 A C -0.944 176.710 177.584 0.116 0.000 1.060 550 A CA -0.214 51.894 52.037 0.118 0.000 0.697 550 A CB 1.009 20.045 19.000 0.060 0.000 1.281 550 A HN 1.732 nan 8.150 nan 0.000 0.402 551 C N 2.424 121.789 119.300 0.109 0.000 2.239 551 C HA 0.598 5.058 4.460 0.001 0.000 0.323 551 C C 1.677 176.640 174.990 -0.045 0.000 1.205 551 C CA 0.346 59.389 59.018 0.041 0.000 1.584 551 C CB -0.367 27.405 27.740 0.055 0.000 2.201 551 C HN 0.979 nan 8.230 nan 0.000 0.475 552 T N -1.166 113.370 114.554 -0.029 0.000 2.971 552 T HA 0.115 4.465 4.350 0.001 0.000 0.252 552 T C 0.400 175.066 174.700 -0.056 0.000 1.022 552 T CA 0.231 62.304 62.100 -0.046 0.000 0.980 552 T CB 0.206 69.069 68.868 -0.010 0.000 1.044 552 T HN 0.560 nan 8.240 nan 0.000 0.501 553 Q N 1.834 121.606 119.800 -0.047 0.000 2.235 553 Q HA 0.326 4.667 4.340 0.001 0.000 0.256 553 Q C -0.479 175.486 176.000 -0.058 0.000 0.951 553 Q CA -0.230 55.548 55.803 -0.041 0.000 0.890 553 Q CB 1.049 29.777 28.738 -0.017 0.000 1.279 553 Q HN 0.339 nan 8.270 nan 0.000 0.444 554 D N 0.959 121.328 120.400 -0.050 0.000 2.697 554 D HA -0.169 4.471 4.640 0.001 0.000 0.235 554 D C 0.285 176.541 176.300 -0.075 0.000 1.167 554 D CA 1.647 55.617 54.000 -0.050 0.000 0.656 554 D CB -0.990 39.790 40.800 -0.033 0.000 1.025 554 D HN 0.848 nan 8.370 nan 0.000 0.419 555 G N -0.684 108.054 108.800 -0.103 0.000 2.359 555 G HA2 0.334 4.295 3.960 0.001 0.000 0.293 555 G HA3 0.334 4.295 3.960 0.001 0.000 0.293 555 G C -2.997 171.776 174.900 -0.212 0.000 1.300 555 G CA -0.815 44.194 45.100 -0.151 0.000 0.888 555 G HN 0.033 nan 8.290 nan 0.000 0.541 556 P HA 0.410 nan 4.420 nan 0.000 0.271 556 P C -0.187 176.845 177.300 -0.446 0.000 1.218 556 P CA -0.419 62.513 63.100 -0.280 0.000 0.780 556 P CB 1.083 32.663 31.700 -0.201 0.000 0.901 557 L N 3.815 124.905 121.223 -0.222 0.000 2.418 557 L HA 0.193 4.533 4.340 0.001 0.000 0.274 557 L C -1.011 175.857 176.870 -0.003 0.000 1.135 557 L CA 0.132 54.886 54.840 -0.142 0.000 0.870 557 L CB -0.817 41.209 42.059 -0.054 0.000 1.154 557 L HN 0.151 nan 8.230 nan 0.000 0.462 558 Y N 4.612 124.905 120.300 -0.013 0.000 2.341 558 Y HA 0.497 5.047 4.550 0.001 0.000 0.338 558 Y C -0.184 175.703 175.900 -0.022 0.000 0.965 558 Y CA -1.298 56.793 58.100 -0.015 0.000 1.108 558 Y CB 1.763 40.219 38.460 -0.007 0.000 1.180 558 Y HN 0.270 nan 8.280 nan 0.000 0.458 559 V N 6.038 126.024 119.914 0.119 0.000 2.328 559 V HA 0.357 4.477 4.120 0.001 0.000 0.278 559 V C 0.064 176.166 176.094 0.013 0.000 1.021 559 V CA -0.709 61.606 62.300 0.024 0.000 0.838 559 V CB 0.732 32.536 31.823 -0.032 0.000 0.999 559 V HN 0.545 nan 8.190 nan 0.000 0.447 560 I N 6.704 127.288 120.570 0.025 0.000 2.304 560 I HA 0.469 4.640 4.170 0.001 0.000 0.291 560 I C 0.149 176.274 176.117 0.014 0.000 1.018 560 I CA -0.363 60.950 61.300 0.021 0.000 1.260 560 I CB 1.206 39.240 38.000 0.056 0.000 1.390 560 I HN 0.522 nan 8.210 nan 0.000 0.475 561 V N 1.809 121.722 119.914 -0.002 0.000 3.158 561 V HA 0.536 4.656 4.120 0.001 0.000 0.315 561 V C -0.043 176.070 176.094 0.033 0.000 1.148 561 V CA -1.036 61.268 62.300 0.006 0.000 1.042 561 V CB 1.556 33.360 31.823 -0.032 0.000 1.101 561 V HN 0.642 nan 8.190 nan 0.000 0.448 562 E N 0.773 120.998 120.200 0.042 0.000 2.413 562 E HA 0.148 4.499 4.350 0.001 0.000 0.263 562 E C -1.356 175.294 176.600 0.084 0.000 1.015 562 E CA 0.121 56.556 56.400 0.058 0.000 0.916 562 E CB 0.499 30.219 29.700 0.034 0.000 0.947 562 E HN 0.671 nan 8.360 nan 0.000 0.440 563 Y N 1.793 122.073 120.300 -0.034 0.000 2.308 563 Y HA 0.442 4.992 4.550 0.001 0.000 0.329 563 Y C -0.754 175.123 175.900 -0.038 0.000 1.111 563 Y CA -1.506 56.570 58.100 -0.041 0.000 1.179 563 Y CB 1.080 39.523 38.460 -0.029 0.000 1.201 563 Y HN 0.412 nan 8.280 nan 0.000 0.483 564 A N 4.280 126.858 122.820 -0.404 0.000 2.536 564 A HA 0.406 4.726 4.320 0.001 0.000 0.329 564 A C 0.699 177.879 177.584 -0.673 0.000 1.321 564 A CA -0.028 51.736 52.037 -0.455 0.000 0.804 564 A CB -0.322 18.552 19.000 -0.209 0.000 1.126 564 A HN 0.948 nan 8.150 nan 0.000 0.480 565 S N 1.751 116.886 115.700 -0.940 0.000 2.469 565 S HA -0.105 4.365 4.470 0.001 0.000 0.238 565 S C 1.034 175.532 174.600 -0.170 0.000 0.998 565 S CA 1.177 59.005 58.200 -0.619 0.000 0.957 565 S CB -0.239 62.719 63.200 -0.403 0.000 0.764 565 S HN 0.648 nan 8.310 nan 0.000 0.514 566 K N 1.555 121.882 120.400 -0.121 0.000 2.446 566 K HA 0.367 4.687 4.320 0.001 0.000 0.203 566 K C 1.114 177.756 176.600 0.070 0.000 1.027 566 K CA 0.228 56.532 56.287 0.028 0.000 1.166 566 K CB 0.119 32.683 32.500 0.106 0.000 0.869 566 K HN 0.502 nan 8.250 nan 0.000 0.504 567 G N 2.639 111.455 108.800 0.026 0.000 2.698 567 G HA2 -0.321 3.640 3.960 0.001 0.000 0.233 567 G HA3 -0.321 3.640 3.960 0.001 0.000 0.233 567 G C -0.422 174.524 174.900 0.076 0.000 1.352 567 G CA -0.233 44.913 45.100 0.076 0.000 0.879 567 G HN 0.555 nan 8.290 nan 0.000 0.567 568 N N -0.792 117.985 118.700 0.127 0.000 2.424 568 N HA 0.439 5.179 4.740 0.001 0.000 0.257 568 N C 1.320 176.899 175.510 0.115 0.000 1.250 568 N CA 0.061 53.189 53.050 0.131 0.000 0.946 568 N CB 0.776 39.371 38.487 0.180 0.000 1.175 568 N HN 1.015 nan 8.380 nan 0.000 0.477 569 L N 0.051 121.327 121.223 0.089 0.000 2.141 569 L HA 0.053 4.394 4.340 0.001 0.000 0.209 569 L C 2.409 179.374 176.870 0.158 0.000 1.094 569 L CA 1.466 56.363 54.840 0.095 0.000 0.763 569 L CB -0.764 41.323 42.059 0.046 0.000 0.908 569 L HN 0.793 nan 8.230 nan 0.000 0.437 570 R N -0.210 120.371 120.500 0.135 0.000 2.070 570 R HA -0.199 4.141 4.340 0.001 0.000 0.233 570 R C 2.117 178.490 176.300 0.122 0.000 1.137 570 R CA 2.094 58.272 56.100 0.131 0.000 0.945 570 R CB -0.303 30.071 30.300 0.124 0.000 0.845 570 R HN 0.493 nan 8.270 nan 0.000 0.430 571 E N -0.686 119.588 120.200 0.122 0.000 2.077 571 E HA -0.256 4.095 4.350 0.001 0.000 0.193 571 E C 1.803 178.472 176.600 0.116 0.000 0.989 571 E CA 1.599 58.062 56.400 0.105 0.000 0.800 571 E CB -0.300 29.463 29.700 0.104 0.000 0.746 571 E HN 0.435 nan 8.360 nan 0.000 0.452 572 Y N 1.283 121.596 120.300 0.021 0.000 2.145 572 Y HA -0.231 4.320 4.550 0.001 0.000 0.286 572 Y C 1.898 177.796 175.900 -0.004 0.000 1.145 572 Y CA 1.498 59.601 58.100 0.006 0.000 1.148 572 Y CB -0.100 38.361 38.460 0.003 0.000 0.981 572 Y HN -0.061 nan 8.280 nan 0.000 0.507 573 L N -0.118 121.179 121.223 0.123 0.000 2.027 573 L HA -0.230 4.110 4.340 0.001 0.000 0.206 573 L C 2.612 179.449 176.870 -0.055 0.000 1.074 573 L CA 1.595 56.437 54.840 0.003 0.000 0.745 573 L CB -0.731 41.359 42.059 0.053 0.000 0.898 573 L HN 0.229 nan 8.230 nan 0.000 0.433 574 Q N -0.187 119.609 119.800 -0.007 0.000 2.096 574 Q HA -0.217 4.124 4.340 0.001 0.000 0.204 574 Q C 2.260 178.237 176.000 -0.040 0.000 0.982 574 Q CA 1.775 57.570 55.803 -0.012 0.000 0.850 574 Q CB -0.264 28.487 28.738 0.022 0.000 0.901 574 Q HN 0.572 nan 8.270 nan 0.000 0.422 575 A N 0.369 123.154 122.820 -0.058 0.000 2.209 575 A HA -0.074 4.246 4.320 0.001 0.000 0.212 575 A C 1.285 178.799 177.584 -0.118 0.000 1.158 575 A CA 0.672 52.665 52.037 -0.074 0.000 0.742 575 A CB -0.001 18.957 19.000 -0.069 0.000 0.790 575 A HN 0.171 nan 8.150 nan 0.000 0.472 576 R N -0.497 119.908 120.500 -0.158 0.000 2.586 576 R HA 0.200 4.540 4.340 0.001 0.000 0.336 576 R C -0.263 175.970 176.300 -0.111 0.000 1.060 576 R CA -0.298 55.700 56.100 -0.171 0.000 1.079 576 R CB 0.423 30.544 30.300 -0.298 0.000 1.317 576 R HN 0.331 nan 8.270 nan 0.000 0.568 577 R N 1.851 122.303 120.500 -0.079 0.000 2.582 577 R HA 0.175 4.516 4.340 0.001 0.000 0.271 577 R C -1.928 174.344 176.300 -0.048 0.000 1.078 577 R CA -1.373 54.693 56.100 -0.058 0.000 1.127 577 R CB 0.138 30.412 30.300 -0.044 0.000 1.038 577 R HN -0.013 nan 8.270 nan 0.000 0.500 578 P HA 0.171 nan 4.420 nan 0.000 0.274 578 P C -2.133 175.151 177.300 -0.026 0.000 1.256 578 P CA -0.922 62.159 63.100 -0.032 0.000 0.795 578 P CB -0.463 31.220 31.700 -0.027 0.000 1.038 593 E N 4.064 124.218 120.200 -0.077 0.000 2.585 593 E HA -0.024 4.327 4.350 0.001 0.000 0.252 593 E C -0.403 176.141 176.600 -0.093 0.000 0.981 593 E CA 0.376 56.734 56.400 -0.070 0.000 0.943 593 E CB 0.139 29.805 29.700 -0.057 0.000 0.923 593 E HN 0.180 nan 8.360 nan 0.000 0.486 594 Q N 3.735 123.496 119.800 -0.065 0.000 2.261 594 Q HA 0.326 4.666 4.340 0.001 0.000 0.252 594 Q C -0.085 175.886 176.000 -0.048 0.000 0.915 594 Q CA -0.458 55.307 55.803 -0.063 0.000 0.915 594 Q CB 1.267 29.979 28.738 -0.043 0.000 1.204 594 Q HN 0.537 nan 8.270 nan 0.000 0.421 595 L N 1.785 122.977 121.223 -0.053 0.000 2.350 595 L HA 0.256 4.596 4.340 0.001 0.000 0.275 595 L C 0.774 177.641 176.870 -0.005 0.000 1.099 595 L CA -0.460 54.368 54.840 -0.019 0.000 0.808 595 L CB 0.991 43.041 42.059 -0.015 0.000 1.149 595 L HN 0.744 nan 8.230 nan 0.000 0.442 596 S N 0.840 116.548 115.700 0.012 0.000 2.671 596 S HA 0.238 4.708 4.470 0.001 0.000 0.272 596 S C 1.026 175.650 174.600 0.039 0.000 1.174 596 S CA -0.526 57.686 58.200 0.020 0.000 1.004 596 S CB 1.383 64.596 63.200 0.021 0.000 1.077 596 S HN 0.553 nan 8.310 nan 0.000 0.553 597 S N 0.267 115.998 115.700 0.052 0.000 2.383 597 S HA -0.040 4.430 4.470 0.001 0.000 0.227 597 S C 1.807 176.467 174.600 0.100 0.000 1.026 597 S CA 1.105 59.361 58.200 0.093 0.000 0.981 597 S CB -0.470 62.776 63.200 0.077 0.000 0.818 597 S HN 0.727 nan 8.310 nan 0.000 0.472 598 K N 1.072 121.511 120.400 0.064 0.000 2.025 598 K HA -0.136 4.185 4.320 0.001 0.000 0.207 598 K C 1.490 178.129 176.600 0.064 0.000 1.049 598 K CA 1.585 57.907 56.287 0.058 0.000 0.933 598 K CB -0.139 32.382 32.500 0.034 0.000 0.714 598 K HN 0.152 nan 8.250 nan 0.000 0.438 599 D N 0.963 121.395 120.400 0.054 0.000 2.116 599 D HA -0.214 4.427 4.640 0.001 0.000 0.193 599 D C 1.952 178.282 176.300 0.049 0.000 0.998 599 D CA 1.206 55.241 54.000 0.057 0.000 0.836 599 D CB -0.251 40.583 40.800 0.057 0.000 0.951 599 D HN 0.237 nan 8.370 nan 0.000 0.449 600 L N 0.319 121.553 121.223 0.019 0.000 2.017 600 L HA -0.138 4.202 4.340 0.001 0.000 0.208 600 L C 2.593 179.435 176.870 -0.046 0.000 1.073 600 L CA 0.649 55.429 54.840 -0.100 0.000 0.745 600 L CB -0.420 41.503 42.059 -0.227 0.000 0.894 600 L HN -0.047 nan 8.230 nan 0.000 0.432 601 V N -0.961 119.043 119.914 0.150 0.000 2.427 601 V HA -0.262 3.858 4.120 0.001 0.000 0.248 601 V C 2.707 178.921 176.094 0.199 0.000 1.051 601 V CA 1.900 64.354 62.300 0.257 0.000 1.048 601 V CB -0.402 31.561 31.823 0.234 0.000 0.666 601 V HN 0.502 nan 8.190 nan 0.000 0.456 602 S N -0.691 115.095 115.700 0.143 0.000 2.382 602 S HA -0.263 4.208 4.470 0.001 0.000 0.228 602 S C 2.130 176.850 174.600 0.199 0.000 1.027 602 S CA 1.886 60.186 58.200 0.167 0.000 0.991 602 S CB -0.682 62.581 63.200 0.104 0.000 0.823 602 S HN 0.734 nan 8.310 nan 0.000 0.469 603 C N 1.574 120.944 119.300 0.116 0.000 2.440 603 C HA 0.224 4.684 4.460 0.001 0.000 0.278 603 C C 2.924 177.990 174.990 0.127 0.000 1.295 603 C CA 1.008 60.071 59.018 0.076 0.000 1.738 603 C CB -1.803 25.943 27.740 0.010 0.000 1.987 603 C HN 0.673 nan 8.230 nan 0.000 0.492 604 A N -1.092 121.829 122.820 0.168 0.000 1.969 604 A HA -0.094 4.226 4.320 0.001 0.000 0.218 604 A C 2.037 179.862 177.584 0.401 0.000 1.169 604 A CA 1.638 53.850 52.037 0.292 0.000 0.635 604 A CB -1.121 18.064 19.000 0.308 0.000 0.810 604 A HN 0.824 nan 8.150 nan 0.000 0.445 605 Y N 0.637 121.056 120.300 0.199 0.000 2.200 605 Y HA -0.214 4.337 4.550 0.001 0.000 0.290 605 Y C 2.402 178.371 175.900 0.115 0.000 1.137 605 Y CA 2.221 60.411 58.100 0.150 0.000 1.163 605 Y CB -0.487 38.036 38.460 0.105 0.000 0.988 605 Y HN 0.439 nan 8.280 nan 0.000 0.518 606 Q N -0.845 118.959 119.800 0.007 0.000 2.119 606 Q HA -0.142 4.199 4.340 0.001 0.000 0.201 606 Q C 2.326 178.281 176.000 -0.076 0.000 0.972 606 Q CA 1.862 57.601 55.803 -0.106 0.000 0.847 606 Q CB -0.228 28.514 28.738 0.008 0.000 0.903 606 Q HN 0.384 nan 8.270 nan 0.000 0.433 607 V N 0.870 120.812 119.914 0.047 0.000 2.307 607 V HA -0.265 3.856 4.120 0.001 0.000 0.245 607 V C 2.241 178.332 176.094 -0.005 0.000 1.045 607 V CA 1.857 64.215 62.300 0.097 0.000 1.024 607 V CB -0.931 31.061 31.823 0.282 0.000 0.651 607 V HN 0.399 nan 8.190 nan 0.000 0.449 608 A N -0.449 122.350 122.820 -0.036 0.000 1.972 608 A HA -0.199 4.122 4.320 0.001 0.000 0.219 608 A C 2.384 179.805 177.584 -0.270 0.000 1.169 608 A CA 1.511 53.370 52.037 -0.298 0.000 0.635 608 A CB -0.480 18.317 19.000 -0.340 0.000 0.810 608 A HN 0.467 nan 8.150 nan 0.000 0.446 609 R N -0.975 119.350 120.500 -0.292 0.000 2.081 609 R HA -0.119 4.221 4.340 0.001 0.000 0.235 609 R C 2.414 178.527 176.300 -0.312 0.000 1.131 609 R CA 1.257 57.180 56.100 -0.294 0.000 0.960 609 R CB -0.651 29.450 30.300 -0.332 0.000 0.856 609 R HN 0.540 nan 8.270 nan 0.000 0.436 610 G N 0.565 109.214 108.800 -0.251 0.000 2.422 610 G HA2 -0.215 3.745 3.960 0.001 0.000 0.218 610 G HA3 -0.215 3.745 3.960 0.001 0.000 0.218 610 G C 1.397 176.094 174.900 -0.337 0.000 1.146 610 G CA 0.371 45.307 45.100 -0.273 0.000 0.769 610 G HN 0.086 nan 8.290 nan 0.000 0.547 611 M N 0.339 119.689 119.600 -0.416 0.000 2.288 611 M HA 0.085 4.565 4.480 0.001 0.000 0.266 611 M C 2.205 178.089 176.300 -0.695 0.000 1.072 611 M CA 0.746 55.631 55.300 -0.691 0.000 1.132 611 M CB -0.714 31.163 32.600 -1.205 0.000 1.386 611 M HN 0.442 nan 8.290 nan 0.000 0.432 612 E N -0.375 119.554 120.200 -0.451 0.000 2.072 612 E HA -0.237 4.113 4.350 0.001 0.000 0.191 612 E C 2.035 178.481 176.600 -0.257 0.000 0.985 612 E CA 1.138 57.394 56.400 -0.241 0.000 0.801 612 E CB -0.163 29.462 29.700 -0.126 0.000 0.750 612 E HN 0.434 nan 8.360 nan 0.000 0.452 613 Y N 1.396 121.430 120.300 -0.443 0.000 2.097 613 Y HA -0.237 4.313 4.550 0.001 0.000 0.282 613 Y C 2.093 177.793 175.900 -0.335 0.000 1.152 613 Y CA 1.867 59.696 58.100 -0.451 0.000 1.136 613 Y CB -0.407 37.565 38.460 -0.814 0.000 0.975 613 Y HN 0.023 nan 8.280 nan 0.000 0.498 614 L N -0.365 120.655 121.223 -0.339 0.000 2.012 614 L HA -0.285 4.055 4.340 0.001 0.000 0.210 614 L C 2.786 179.498 176.870 -0.263 0.000 1.073 614 L CA 1.346 55.999 54.840 -0.313 0.000 0.748 614 L CB -1.103 40.821 42.059 -0.226 0.000 0.891 614 L HN 0.380 nan 8.230 nan 0.000 0.431 615 A N -0.021 122.630 122.820 -0.282 0.000 1.940 615 A HA -0.253 4.067 4.320 0.001 0.000 0.219 615 A C 2.474 179.803 177.584 -0.425 0.000 1.176 615 A CA 2.149 53.943 52.037 -0.404 0.000 0.631 615 A CB -0.739 18.002 19.000 -0.432 0.000 0.814 615 A HN 0.549 nan 8.150 nan 0.000 0.446 616 S N -1.307 114.177 115.700 -0.359 0.000 2.515 616 S HA -0.007 4.464 4.470 0.001 0.000 0.231 616 S C 1.186 175.610 174.600 -0.292 0.000 0.987 616 S CA 0.972 58.992 58.200 -0.299 0.000 0.936 616 S CB -0.050 62.983 63.200 -0.279 0.000 0.766 616 S HN 0.350 nan 8.310 nan 0.000 0.528 617 K N 0.856 121.046 120.400 -0.349 0.000 2.493 617 K HA 0.314 4.634 4.320 0.001 0.000 0.207 617 K C -0.102 176.435 176.600 -0.106 0.000 1.033 617 K CA -0.127 56.002 56.287 -0.263 0.000 1.161 617 K CB 0.183 32.450 32.500 -0.388 0.000 0.873 617 K HN 0.292 nan 8.250 nan 0.000 0.491 618 K N -0.957 119.416 120.400 -0.045 0.000 3.274 618 K HA -0.187 4.134 4.320 0.001 0.000 0.300 618 K C -0.084 176.618 176.600 0.170 0.000 1.230 618 K CA 0.730 57.083 56.287 0.110 0.000 0.884 618 K CB -2.386 30.149 32.500 0.059 0.000 1.242 618 K HN 0.430 nan 8.250 nan 0.000 0.467 619 C N 1.054 120.444 119.300 0.149 0.000 2.325 619 C HA 0.598 5.058 4.460 0.001 0.000 0.347 619 C C 0.398 175.508 174.990 0.199 0.000 1.263 619 C CA -0.967 58.130 59.018 0.132 0.000 1.806 619 C CB -0.552 27.241 27.740 0.089 0.000 2.405 619 C HN 0.334 nan 8.230 nan 0.000 0.537 620 I N 7.281 127.899 120.570 0.080 0.000 2.321 620 I HA 0.227 4.397 4.170 0.001 0.000 0.291 620 I C 1.478 177.663 176.117 0.112 0.000 0.998 620 I CA -0.309 61.023 61.300 0.053 0.000 1.227 620 I CB 0.909 38.860 38.000 -0.081 0.000 1.368 620 I HN 0.809 nan 8.210 nan 0.000 0.466 621 H N 6.999 126.134 119.070 0.108 0.000 2.299 621 H HA -0.013 4.544 4.556 0.001 0.000 0.302 621 H C 1.274 176.646 175.328 0.074 0.000 1.078 621 H CA 2.089 58.205 56.048 0.114 0.000 1.323 621 H CB 0.442 30.293 29.762 0.147 0.000 1.381 621 H HN 0.656 nan 8.280 nan 0.000 0.498 622 R N -1.343 119.354 120.500 0.328 0.000 3.385 622 R HA -0.177 4.164 4.340 0.001 0.000 0.368 622 R C -0.090 176.408 176.300 0.331 0.000 0.508 622 R CA 1.530 57.775 56.100 0.241 0.000 1.497 622 R CB -1.446 28.784 30.300 -0.118 0.000 1.814 622 R HN 0.326 nan 8.270 nan 0.000 0.356 623 D N 0.799 121.479 120.400 0.466 0.000 2.957 623 D HA 0.196 4.836 4.640 0.001 0.000 0.352 623 D C -0.998 175.386 176.300 0.141 0.000 1.352 623 D CA -0.433 53.748 54.000 0.301 0.000 0.831 623 D CB 0.362 41.273 40.800 0.185 0.000 1.147 623 D HN 0.066 nan 8.370 nan 0.000 0.467 624 L N 1.498 122.736 121.223 0.025 0.000 2.477 624 L HA 0.550 4.891 4.340 0.001 0.000 0.272 624 L C -0.444 176.427 176.870 0.002 0.000 1.157 624 L CA 0.355 55.065 54.840 -0.216 0.000 0.889 624 L CB 0.275 42.323 42.059 -0.018 0.000 1.158 624 L HN 0.217 nan 8.230 nan 0.000 0.473 625 A N 3.916 126.685 122.820 -0.085 0.000 2.601 625 A HA 0.702 5.023 4.320 0.001 0.000 0.291 625 A C 0.479 178.067 177.584 0.007 0.000 1.075 625 A CA -0.171 51.796 52.037 -0.117 0.000 0.671 625 A CB 0.388 18.942 19.000 -0.744 0.000 1.277 625 A HN 1.028 nan 8.150 nan 0.000 0.417 626 A N 0.402 123.291 122.820 0.115 0.000 1.978 626 A HA -0.138 4.182 4.320 0.001 0.000 0.220 626 A C 1.944 179.572 177.584 0.074 0.000 1.170 626 A CA 2.022 54.131 52.037 0.120 0.000 0.636 626 A CB -0.655 18.453 19.000 0.179 0.000 0.810 626 A HN 1.056 nan 8.150 nan 0.000 0.448 627 R N -0.745 119.756 120.500 0.001 0.000 2.152 627 R HA -0.036 4.305 4.340 0.001 0.000 0.232 627 R C 0.276 176.638 176.300 0.103 0.000 1.117 627 R CA 1.543 57.644 56.100 0.001 0.000 0.981 627 R CB -0.444 29.779 30.300 -0.128 0.000 0.870 627 R HN 0.319 nan 8.270 nan 0.000 0.451 628 N N 0.837 119.597 118.700 0.100 0.000 2.320 628 N HA 0.152 4.892 4.740 0.001 0.000 0.237 628 N C -1.275 174.349 175.510 0.190 0.000 1.129 628 N CA 0.050 53.243 53.050 0.238 0.000 0.854 628 N CB 1.497 40.115 38.487 0.217 0.000 1.083 628 N HN -0.025 nan 8.380 nan 0.000 0.504 629 V N 1.787 121.784 119.914 0.138 0.000 2.483 629 V HA 0.415 4.536 4.120 0.001 0.000 0.297 629 V C 0.024 176.148 176.094 0.051 0.000 1.027 629 V CA -0.689 61.659 62.300 0.081 0.000 0.855 629 V CB 2.324 34.180 31.823 0.056 0.000 0.995 629 V HN 0.027 nan 8.190 nan 0.000 0.424 630 L N 4.718 125.943 121.223 0.004 0.000 2.375 630 L HA 0.734 5.074 4.340 0.001 0.000 0.268 630 L C -0.662 176.144 176.870 -0.107 0.000 1.058 630 L CA -0.952 53.861 54.840 -0.045 0.000 0.803 630 L CB 2.039 44.044 42.059 -0.090 0.000 1.212 630 L HN 0.325 nan 8.230 nan 0.000 0.451 631 V N -0.146 119.676 119.914 -0.153 0.000 2.483 631 V HA 0.310 4.431 4.120 0.001 0.000 0.297 631 V C 0.353 176.329 176.094 -0.196 0.000 1.027 631 V CA -0.721 61.434 62.300 -0.241 0.000 0.855 631 V CB 1.618 33.158 31.823 -0.471 0.000 0.995 631 V HN 0.943 nan 8.190 nan 0.000 0.424 632 T N 0.642 115.088 114.554 -0.179 0.000 2.729 632 T HA 0.219 4.569 4.350 0.001 0.000 0.298 632 T C 1.090 175.708 174.700 -0.137 0.000 1.013 632 T CA 0.185 62.177 62.100 -0.180 0.000 0.957 632 T CB 1.035 69.820 68.868 -0.139 0.000 1.130 632 T HN 0.622 nan 8.240 nan 0.000 0.526 633 E N 0.312 120.435 120.200 -0.129 0.000 2.110 633 E HA -0.138 4.212 4.350 0.001 0.000 0.193 633 E C 1.042 177.624 176.600 -0.029 0.000 0.988 633 E CA 1.434 57.794 56.400 -0.067 0.000 0.804 633 E CB -0.492 29.175 29.700 -0.056 0.000 0.745 633 E HN 0.651 nan 8.360 nan 0.000 0.458 634 D N 0.526 120.902 120.400 -0.039 0.000 2.352 634 D HA 0.031 4.671 4.640 0.001 0.000 0.236 634 D C -0.274 176.012 176.300 -0.024 0.000 1.148 634 D CA 0.089 54.076 54.000 -0.021 0.000 0.844 634 D CB -0.185 40.601 40.800 -0.023 0.000 0.933 634 D HN 0.173 nan 8.370 nan 0.000 0.507 635 N N -0.209 118.468 118.700 -0.038 0.000 2.747 635 N HA -0.153 4.588 4.740 0.001 0.000 0.249 635 N C -0.589 174.858 175.510 -0.105 0.000 1.107 635 N CA 0.288 53.297 53.050 -0.068 0.000 0.707 635 N CB -1.449 37.052 38.487 0.023 0.000 1.054 635 N HN 0.124 nan 8.380 nan 0.000 0.555 636 V N 1.687 121.538 119.914 -0.104 0.000 2.465 636 V HA 0.277 4.397 4.120 0.001 0.000 0.279 636 V C 0.947 176.969 176.094 -0.119 0.000 1.045 636 V CA -0.372 61.874 62.300 -0.090 0.000 0.938 636 V CB 1.499 33.278 31.823 -0.074 0.000 0.986 636 V HN 0.089 nan 8.190 nan 0.000 0.467 637 M N 5.230 124.771 119.600 -0.098 0.000 2.185 637 M HA 0.432 4.913 4.480 0.001 0.000 0.357 637 M C -0.272 175.995 176.300 -0.056 0.000 1.260 637 M CA 0.197 55.443 55.300 -0.091 0.000 1.124 637 M CB 0.245 32.811 32.600 -0.057 0.000 1.600 637 M HN 0.529 nan 8.290 nan 0.000 0.467 638 K N 3.448 123.822 120.400 -0.044 0.000 2.541 638 K HA 0.545 4.866 4.320 0.001 0.000 0.250 638 K C -1.020 175.598 176.600 0.030 0.000 0.950 638 K CA -0.569 55.710 56.287 -0.013 0.000 0.805 638 K CB 2.179 34.666 32.500 -0.021 0.000 1.166 638 K HN 0.554 nan 8.250 nan 0.000 0.430 639 I N 2.702 123.307 120.570 0.058 0.000 2.618 639 I HA 0.094 4.264 4.170 0.001 0.000 0.284 639 I C 0.434 176.724 176.117 0.288 0.000 1.146 639 I CA 0.275 61.660 61.300 0.141 0.000 1.425 639 I CB 0.891 38.955 38.000 0.106 0.000 1.383 639 I HN 0.622 nan 8.210 nan 0.000 0.562 640 A N 3.674 126.672 122.820 0.297 0.000 2.322 640 A HA 0.568 4.888 4.320 0.001 0.000 0.327 640 A C 0.021 177.801 177.584 0.327 0.000 1.134 640 A CA -0.485 51.688 52.037 0.226 0.000 0.831 640 A CB 0.727 19.709 19.000 -0.029 0.000 1.288 640 A HN 0.772 nan 8.150 nan 0.000 0.472 641 D N -0.932 119.494 120.400 0.044 0.000 2.708 641 D HA -0.198 4.443 4.640 0.001 0.000 0.236 641 D C 0.193 176.339 176.300 -0.257 0.000 1.146 641 D CA 1.820 55.781 54.000 -0.066 0.000 0.662 641 D CB -1.503 39.401 40.800 0.174 0.000 1.059 641 D HN 0.631 nan 8.370 nan 0.000 0.428 642 F N -2.926 116.932 119.950 -0.152 0.000 2.743 642 F HA 0.370 4.898 4.527 0.001 0.000 0.297 642 F C 1.939 177.612 175.800 -0.213 0.000 1.131 642 F CA 0.254 58.088 58.000 -0.277 0.000 1.426 642 F CB 0.050 39.050 39.000 -0.000 0.000 1.116 642 F HN 0.048 nan 8.300 nan 0.000 0.583 643 G N 1.267 109.808 108.800 -0.431 0.000 3.690 643 G HA2 0.372 4.332 3.960 0.001 0.000 0.283 643 G HA3 0.372 4.332 3.960 0.001 0.000 0.283 643 G C -0.194 174.580 174.900 -0.211 0.000 1.057 643 G CA -0.208 44.746 45.100 -0.243 0.000 0.821 643 G HN 0.057 nan 8.290 nan 0.000 0.526 644 L N 1.367 122.461 121.223 -0.215 0.000 2.483 644 L HA 0.434 4.774 4.340 0.001 0.000 0.276 644 L C 0.970 177.767 176.870 -0.122 0.000 1.213 644 L CA 0.174 54.921 54.840 -0.154 0.000 0.843 644 L CB 1.190 43.166 42.059 -0.138 0.000 1.107 644 L HN 0.125 nan 8.230 nan 0.000 0.487 645 A N 4.230 126.994 122.820 -0.094 0.000 3.173 645 A HA 0.415 4.735 4.320 0.001 0.000 0.304 645 A C 0.237 177.783 177.584 -0.065 0.000 1.318 645 A CA -0.723 51.269 52.037 -0.075 0.000 1.069 645 A CB -0.561 18.403 19.000 -0.061 0.000 1.147 645 A HN 0.574 nan 8.150 nan 0.000 0.547 646 R N 0.428 120.881 120.500 -0.079 0.000 2.541 646 R HA 0.492 4.832 4.340 0.001 0.000 0.254 646 R C -1.407 174.859 176.300 -0.058 0.000 1.130 646 R CA -0.501 55.560 56.100 -0.064 0.000 1.152 646 R CB 0.471 30.728 30.300 -0.073 0.000 1.222 646 R HN 0.287 nan 8.270 nan 0.000 0.579 647 D N 0.508 120.887 120.400 -0.034 0.000 2.649 647 D HA 0.195 4.835 4.640 0.001 0.000 0.249 647 D C 1.277 177.564 176.300 -0.021 0.000 1.112 647 D CA -0.599 53.396 54.000 -0.009 0.000 0.850 647 D CB 1.602 42.413 40.800 0.018 0.000 1.399 647 D HN 0.555 nan 8.370 nan 0.000 0.503 648 I N 1.774 122.330 120.570 -0.024 0.000 2.480 648 I HA -0.105 4.066 4.170 0.001 0.000 0.251 648 I C 1.238 177.295 176.117 -0.101 0.000 1.124 648 I CA 0.791 62.055 61.300 -0.061 0.000 1.444 648 I CB -0.876 37.096 38.000 -0.048 0.000 1.098 648 I HN 0.320 nan 8.210 nan 0.000 0.428 649 H N 1.357 120.312 119.070 -0.191 0.000 2.426 649 H HA -0.074 4.482 4.556 0.001 0.000 0.298 649 H C 0.284 175.461 175.328 -0.251 0.000 1.107 649 H CA 1.690 57.562 56.048 -0.293 0.000 1.298 649 H CB -0.626 28.815 29.762 -0.535 0.000 1.377 649 H HN 0.645 nan 8.280 nan 0.000 0.519 650 H N -0.627 118.500 119.070 0.096 0.000 2.340 650 H HA 0.336 4.892 4.556 0.001 0.000 0.233 650 H C -0.569 174.741 175.328 -0.029 0.000 1.435 650 H CA -0.403 55.660 56.048 0.025 0.000 1.389 650 H CB 0.853 30.630 29.762 0.025 0.000 1.491 650 H HN 0.185 nan 8.280 nan 0.000 0.518 651 I N 1.112 121.676 120.570 -0.010 0.000 2.493 651 I HA 0.234 4.404 4.170 0.001 0.000 0.298 651 I C -0.832 175.151 176.117 -0.223 0.000 0.998 651 I CA -0.835 60.391 61.300 -0.124 0.000 1.137 651 I CB 1.665 39.554 38.000 -0.185 0.000 1.310 651 I HN 0.341 nan 8.210 nan 0.000 0.445 652 D N 5.857 126.170 120.400 -0.144 0.000 2.454 652 D HA 0.176 4.816 4.640 0.001 0.000 0.225 652 D C 0.297 176.598 176.300 0.001 0.000 1.081 652 D CA -0.145 53.824 54.000 -0.051 0.000 0.864 652 D CB 0.641 41.461 40.800 0.035 0.000 1.040 652 D HN 0.360 nan 8.370 nan 0.000 0.517 653 Y N 2.021 122.433 120.300 0.187 0.000 2.274 653 Y HA -0.177 4.373 4.550 0.001 0.000 0.290 653 Y C 1.381 177.245 175.900 -0.060 0.000 1.145 653 Y CA 1.065 59.202 58.100 0.062 0.000 1.203 653 Y CB -0.449 38.028 38.460 0.029 0.000 0.984 653 Y HN 0.536 nan 8.280 nan 0.000 0.533 654 Y N -0.047 120.357 120.300 0.175 0.000 2.544 654 Y HA 0.072 4.623 4.550 0.001 0.000 0.286 654 Y C 1.225 177.162 175.900 0.062 0.000 1.141 654 Y CA -0.303 57.853 58.100 0.093 0.000 1.299 654 Y CB -0.186 38.317 38.460 0.072 0.000 1.030 654 Y HN -0.215 nan 8.280 nan 0.000 0.543 655 K N 2.390 122.899 120.400 0.183 0.000 2.412 655 K HA 0.069 4.390 4.320 0.001 0.000 0.284 655 K C -0.648 175.998 176.600 0.077 0.000 1.046 655 K CA 0.156 56.507 56.287 0.105 0.000 0.999 655 K CB 0.206 32.747 32.500 0.069 0.000 0.941 655 K HN 0.030 nan 8.250 nan 0.000 0.474 656 K N 1.954 122.391 120.400 0.062 0.000 2.090 656 K HA 0.255 4.576 4.320 0.001 0.000 0.249 656 K C -0.201 176.410 176.600 0.019 0.000 0.995 656 K CA -0.605 55.711 56.287 0.049 0.000 0.914 656 K CB 0.997 33.528 32.500 0.052 0.000 1.057 656 K HN 0.844 nan 8.250 nan 0.000 0.462 657 T N -2.205 112.353 114.554 0.007 0.000 2.828 657 T HA 0.025 4.375 4.350 0.001 0.000 0.290 657 T C 1.169 175.856 174.700 -0.022 0.000 1.019 657 T CA -0.579 61.501 62.100 -0.033 0.000 1.031 657 T CB 0.915 69.745 68.868 -0.063 0.000 1.001 657 T HN 0.680 nan 8.240 nan 0.000 0.531 658 T N -0.879 113.648 114.554 -0.044 0.000 3.139 658 T HA -0.064 4.286 4.350 0.001 0.000 0.267 658 T C 1.411 176.105 174.700 -0.010 0.000 1.164 658 T CA 0.733 62.816 62.100 -0.029 0.000 1.075 658 T CB -0.499 68.342 68.868 -0.045 0.000 0.904 658 T HN 0.667 nan 8.240 nan 0.000 0.540 659 N N 1.109 119.806 118.700 -0.004 0.000 2.432 659 N HA 0.180 4.920 4.740 0.001 0.000 0.174 659 N C 1.482 177.014 175.510 0.037 0.000 1.037 659 N CA 1.049 54.111 53.050 0.019 0.000 0.892 659 N CB 0.154 38.655 38.487 0.025 0.000 1.049 659 N HN 0.537 nan 8.380 nan 0.000 0.442 660 G N 0.019 108.843 108.800 0.040 0.000 2.164 660 G HA2 -0.161 3.800 3.960 0.001 0.000 0.154 660 G HA3 -0.161 3.800 3.960 0.001 0.000 0.154 660 G C -0.173 174.773 174.900 0.077 0.000 1.014 660 G CA -0.327 44.805 45.100 0.053 0.000 0.683 660 G HN 0.322 nan 8.290 nan 0.000 0.500 661 R N -0.680 119.877 120.500 0.095 0.000 2.758 661 R HA 0.773 5.114 4.340 0.001 0.000 0.265 661 R C -0.304 176.089 176.300 0.154 0.000 1.016 661 R CA -0.852 55.343 56.100 0.158 0.000 1.040 661 R CB 1.226 31.678 30.300 0.254 0.000 1.152 661 R HN 0.121 nan 8.270 nan 0.000 0.503 662 L N 2.585 123.938 121.223 0.217 0.000 2.262 662 L HA 0.285 4.625 4.340 0.001 0.000 0.288 662 L C -1.720 175.342 176.870 0.320 0.000 1.035 662 L CA -1.861 53.090 54.840 0.186 0.000 0.820 662 L CB 1.700 43.815 42.059 0.093 0.000 1.204 662 L HN 0.307 nan 8.230 nan 0.000 0.424 663 P HA -0.207 nan 4.420 nan 0.000 0.217 663 P C 1.676 179.209 177.300 0.388 0.000 1.148 663 P CA 1.012 64.246 63.100 0.223 0.000 0.834 663 P CB 0.050 31.798 31.700 0.080 0.000 0.783 664 V N -2.108 117.980 119.914 0.291 0.000 2.828 664 V HA -0.218 3.902 4.120 0.001 0.000 0.260 664 V C 1.702 177.950 176.094 0.257 0.000 1.101 664 V CA 1.547 64.002 62.300 0.257 0.000 1.123 664 V CB -1.457 30.474 31.823 0.180 0.000 0.704 664 V HN 0.141 nan 8.190 nan 0.000 0.493 665 K N -0.918 119.679 120.400 0.328 0.000 2.504 665 K HA 0.012 4.333 4.320 0.001 0.000 0.195 665 K C 1.576 178.217 176.600 0.068 0.000 1.036 665 K CA 1.108 57.477 56.287 0.136 0.000 0.984 665 K CB -0.098 32.375 32.500 -0.045 0.000 0.788 665 K HN 0.661 nan 8.250 nan 0.000 0.488 666 W N 0.453 121.866 121.300 0.188 0.000 3.103 666 W HA 0.244 4.904 4.660 0.001 0.000 0.325 666 W C 0.251 176.991 176.519 0.368 0.000 1.170 666 W CA -0.446 57.060 57.345 0.269 0.000 1.712 666 W CB 0.331 29.926 29.460 0.225 0.000 1.068 666 W HN -0.024 nan 8.180 nan 0.000 0.592 667 M N 0.892 120.746 119.600 0.422 0.000 2.211 667 M HA 0.332 4.812 4.480 0.001 0.000 0.356 667 M C 0.638 176.779 176.300 -0.266 0.000 1.216 667 M CA -0.154 55.246 55.300 0.167 0.000 1.134 667 M CB 1.005 33.660 32.600 0.092 0.000 1.564 667 M HN -0.266 nan 8.290 nan 0.000 0.463 668 A N 4.771 127.254 122.820 -0.562 0.000 2.445 668 A HA 0.284 4.605 4.320 0.001 0.000 0.242 668 A C -1.702 175.335 177.584 -0.911 0.000 1.075 668 A CA -1.214 50.058 52.037 -1.276 0.000 0.777 668 A CB -0.412 18.215 19.000 -0.623 0.000 1.013 668 A HN 0.617 nan 8.150 nan 0.000 0.493 669 P HA -0.210 nan 4.420 nan 0.000 0.215 669 P C 1.343 178.494 177.300 -0.247 0.000 1.153 669 P CA 1.658 64.489 63.100 -0.448 0.000 0.853 669 P CB -0.011 31.571 31.700 -0.196 0.000 0.788 670 E N 0.594 120.645 120.200 -0.248 0.000 2.160 670 E HA -0.181 4.170 4.350 0.001 0.000 0.195 670 E C 1.831 178.263 176.600 -0.279 0.000 0.991 670 E CA 1.833 58.130 56.400 -0.171 0.000 0.810 670 E CB -1.171 28.450 29.700 -0.132 0.000 0.742 670 E HN 0.178 nan 8.360 nan 0.000 0.466 671 A N 0.951 123.514 122.820 -0.428 0.000 1.929 671 A HA 0.006 4.327 4.320 0.001 0.000 0.216 671 A C 2.218 179.507 177.584 -0.492 0.000 1.176 671 A CA 0.912 52.562 52.037 -0.646 0.000 0.628 671 A CB -0.410 18.096 19.000 -0.824 0.000 0.816 671 A HN 0.240 nan 8.150 nan 0.000 0.444 672 L N -1.717 119.211 121.223 -0.492 0.000 2.044 672 L HA 0.060 4.400 4.340 0.001 0.000 0.205 672 L C 2.107 178.613 176.870 -0.607 0.000 1.075 672 L CA 1.811 56.313 54.840 -0.563 0.000 0.747 672 L CB -0.666 40.827 42.059 -0.944 0.000 0.903 672 L HN 0.408 nan 8.230 nan 0.000 0.435 673 F N -0.620 119.141 119.950 -0.316 0.000 2.188 673 F HA 0.001 4.528 4.527 0.000 0.000 0.289 673 F C 2.002 177.683 175.800 -0.198 0.000 1.082 673 F CA 0.809 58.629 58.000 -0.301 0.000 1.282 673 F CB -0.570 38.252 39.000 -0.295 0.000 1.060 673 F HN 0.082 nan 8.300 nan 0.000 0.493 674 D N -0.103 120.291 120.400 -0.009 0.000 2.369 674 D HA 0.069 4.710 4.640 0.001 0.000 0.211 674 D C 0.251 176.493 176.300 -0.096 0.000 1.077 674 D CA 0.070 54.042 54.000 -0.047 0.000 0.842 674 D CB 0.070 40.843 40.800 -0.044 0.000 0.947 674 D HN 0.146 nan 8.370 nan 0.000 0.509 675 R N 0.648 121.053 120.500 -0.158 0.000 3.416 675 R HA -0.173 4.167 4.340 0.001 0.000 0.263 675 R C -0.358 175.827 176.300 -0.191 0.000 1.053 675 R CA 0.421 56.408 56.100 -0.189 0.000 0.705 675 R CB -2.233 28.017 30.300 -0.083 0.000 1.124 675 R HN 0.327 nan 8.270 nan 0.000 0.444 676 I N 0.959 121.364 120.570 -0.274 0.000 2.315 676 I HA 0.215 4.386 4.170 0.001 0.000 0.291 676 I C 0.022 175.968 176.117 -0.285 0.000 1.006 676 I CA -0.414 60.781 61.300 -0.174 0.000 1.265 676 I CB 0.748 38.679 38.000 -0.115 0.000 1.387 676 I HN -0.003 nan 8.210 nan 0.000 0.475 677 Y N 4.926 125.204 120.300 -0.037 0.000 2.338 677 Y HA 0.398 4.949 4.550 0.001 0.000 0.328 677 Y C 0.555 176.425 175.900 -0.049 0.000 0.965 677 Y CA -0.563 57.519 58.100 -0.029 0.000 1.208 677 Y CB 1.854 40.296 38.460 -0.030 0.000 1.132 677 Y HN 0.578 nan 8.280 nan 0.000 0.469 678 T N -2.816 111.799 114.554 0.101 0.000 2.742 678 T HA 0.283 4.633 4.350 0.001 0.000 0.282 678 T C 0.606 175.316 174.700 0.015 0.000 1.025 678 T CA -0.694 61.406 62.100 -0.000 0.000 1.020 678 T CB 1.168 70.061 68.868 0.041 0.000 1.317 678 T HN 0.598 nan 8.240 nan 0.000 0.538 679 H N -0.141 119.042 119.070 0.188 0.000 2.495 679 H HA 0.066 4.622 4.556 0.001 0.000 0.287 679 H C 1.933 177.410 175.328 0.248 0.000 1.033 679 H CA 0.916 57.127 56.048 0.272 0.000 1.307 679 H CB 0.223 30.137 29.762 0.253 0.000 1.401 679 H HN 0.452 nan 8.280 nan 0.000 0.555 680 Q N 0.566 120.507 119.800 0.235 0.000 2.187 680 Q HA -0.058 4.283 4.340 0.001 0.000 0.199 680 Q C 2.464 178.578 176.000 0.191 0.000 0.957 680 Q CA 1.050 56.939 55.803 0.142 0.000 0.857 680 Q CB -0.137 28.663 28.738 0.103 0.000 0.929 680 Q HN 0.519 nan 8.270 nan 0.000 0.453 681 S N 0.676 116.490 115.700 0.190 0.000 2.402 681 S HA -0.122 4.349 4.470 0.001 0.000 0.229 681 S C 1.379 176.185 174.600 0.343 0.000 1.021 681 S CA 1.118 59.435 58.200 0.195 0.000 0.974 681 S CB -0.113 63.135 63.200 0.079 0.000 0.800 681 S HN 0.139 nan 8.310 nan 0.000 0.484 682 D N 1.399 122.039 120.400 0.400 0.000 2.178 682 D HA 0.010 4.651 4.640 0.001 0.000 0.202 682 D C 2.002 178.661 176.300 0.598 0.000 0.974 682 D CA 0.632 54.958 54.000 0.544 0.000 0.841 682 D CB -0.380 40.811 40.800 0.652 0.000 0.953 682 D HN 0.316 nan 8.370 nan 0.000 0.478 683 V N 0.814 120.908 119.914 0.301 0.000 2.427 683 V HA -0.182 3.939 4.120 0.001 0.000 0.248 683 V C 2.117 178.411 176.094 0.333 0.000 1.051 683 V CA 1.123 63.417 62.300 -0.009 0.000 1.048 683 V CB -0.364 31.280 31.823 -0.299 0.000 0.666 683 V HN 0.413 nan 8.190 nan 0.000 0.456 684 W N 0.888 122.331 121.300 0.238 0.000 2.358 684 W HA -0.172 4.488 4.660 0.001 0.000 0.303 684 W C 2.401 179.182 176.519 0.436 0.000 1.208 684 W CA 1.883 59.440 57.345 0.352 0.000 1.274 684 W CB -0.547 29.087 29.460 0.289 0.000 1.138 684 W HN 0.313 nan 8.180 nan 0.000 0.515 685 S N 0.817 116.971 115.700 0.758 0.000 2.382 685 S HA -0.229 4.242 4.470 0.001 0.000 0.228 685 S C 1.560 176.500 174.600 0.567 0.000 1.027 685 S CA 1.594 60.200 58.200 0.677 0.000 0.991 685 S CB -1.033 62.527 63.200 0.600 0.000 0.823 685 S HN 0.331 nan 8.310 nan 0.000 0.469 686 F N 2.600 122.791 119.950 0.402 0.000 2.216 686 F HA -0.004 4.524 4.527 0.001 0.000 0.300 686 F C 2.159 178.094 175.800 0.225 0.000 1.085 686 F CA 1.036 59.233 58.000 0.329 0.000 1.326 686 F CB -0.839 38.390 39.000 0.382 0.000 1.027 686 F HN 0.206 nan 8.300 nan 0.000 0.497 687 G N 0.008 108.877 108.800 0.114 0.000 2.421 687 G HA2 -0.229 3.731 3.960 0.001 0.000 0.216 687 G HA3 -0.229 3.731 3.960 0.001 0.000 0.216 687 G C 1.719 176.707 174.900 0.145 0.000 1.171 687 G CA 1.263 46.248 45.100 -0.192 0.000 0.775 687 G HN 0.324 nan 8.290 nan 0.000 0.543 688 V N 0.810 120.973 119.914 0.415 0.000 2.427 688 V HA -0.085 4.036 4.120 0.001 0.000 0.248 688 V C 2.669 178.938 176.094 0.291 0.000 1.051 688 V CA 1.509 63.978 62.300 0.282 0.000 1.048 688 V CB -0.419 31.331 31.823 -0.122 0.000 0.666 688 V HN 0.385 nan 8.190 nan 0.000 0.456 689 L N -0.752 120.631 121.223 0.265 0.000 2.083 689 L HA -0.159 4.181 4.340 0.001 0.000 0.209 689 L C 2.324 179.230 176.870 0.059 0.000 1.083 689 L CA 1.518 56.493 54.840 0.224 0.000 0.752 689 L CB -0.140 42.012 42.059 0.155 0.000 0.899 689 L HN 0.249 nan 8.230 nan 0.000 0.433 690 L N -1.537 119.614 121.223 -0.120 0.000 2.046 690 L HA -0.270 4.071 4.340 0.001 0.000 0.208 690 L C 2.310 179.336 176.870 0.260 0.000 1.077 690 L CA 1.862 56.684 54.840 -0.031 0.000 0.747 690 L CB -0.569 41.412 42.059 -0.131 0.000 0.896 690 L HN 0.501 nan 8.230 nan 0.000 0.432 691 W N 1.171 122.535 121.300 0.106 0.000 2.358 691 W HA -0.206 4.454 4.660 0.000 0.000 0.303 691 W C 2.422 179.014 176.519 0.121 0.000 1.208 691 W CA 1.639 59.085 57.345 0.168 0.000 1.274 691 W CB 0.048 29.639 29.460 0.218 0.000 1.138 691 W HN 0.088 nan 8.180 nan 0.000 0.515 692 E N 0.117 120.567 120.200 0.417 0.000 2.118 692 E HA -0.264 4.086 4.350 0.001 0.000 0.195 692 E C 2.092 178.701 176.600 0.015 0.000 0.992 692 E CA 1.787 58.338 56.400 0.252 0.000 0.804 692 E CB -0.473 29.440 29.700 0.354 0.000 0.741 692 E HN 0.395 nan 8.360 nan 0.000 0.458 693 I N 0.045 120.588 120.570 -0.045 0.000 2.179 693 I HA -0.245 3.925 4.170 0.001 0.000 0.242 693 I C 1.632 177.490 176.117 -0.431 0.000 1.088 693 I CA 1.141 62.281 61.300 -0.267 0.000 1.357 693 I CB -0.077 37.669 38.000 -0.424 0.000 1.051 693 I HN 0.046 nan 8.210 nan 0.000 0.409 694 F N 0.158 120.032 119.950 -0.127 0.000 2.811 694 F HA -0.034 4.493 4.527 0.001 0.000 0.301 694 F C 2.188 177.821 175.800 -0.278 0.000 1.151 694 F CA 0.778 58.674 58.000 -0.174 0.000 1.412 694 F CB -0.473 38.435 39.000 -0.152 0.000 1.113 694 F HN 0.092 nan 8.300 nan 0.000 0.579 695 T N -3.050 111.335 114.554 -0.282 0.000 3.134 695 T HA 0.246 4.596 4.350 0.001 0.000 0.260 695 T C 0.626 175.208 174.700 -0.196 0.000 1.027 695 T CA -0.187 61.702 62.100 -0.351 0.000 0.913 695 T CB -0.697 67.750 68.868 -0.702 0.000 1.046 695 T HN 0.144 nan 8.240 nan 0.000 0.553 696 L N 1.064 122.198 121.223 -0.147 0.000 3.795 696 L HA -0.190 4.150 4.340 0.001 0.000 0.489 696 L C 1.192 178.038 176.870 -0.039 0.000 1.259 696 L CA 0.568 55.355 54.840 -0.089 0.000 0.765 696 L CB -2.294 39.719 42.059 -0.077 0.000 1.519 696 L HN 0.734 nan 8.230 nan 0.000 0.842 697 G N -1.013 107.783 108.800 -0.006 0.000 2.132 697 G HA2 -0.094 3.867 3.960 0.001 0.000 0.228 697 G HA3 -0.094 3.867 3.960 0.001 0.000 0.228 697 G C 0.562 175.518 174.900 0.093 0.000 1.000 697 G CA 0.008 45.150 45.100 0.069 0.000 0.693 697 G HN 1.134 nan 8.290 nan 0.000 0.515 698 G N -0.285 108.537 108.800 0.038 0.000 2.614 698 G HA2 0.464 4.424 3.960 0.001 0.000 0.239 698 G HA3 0.464 4.424 3.960 0.001 0.000 0.239 698 G C 0.363 175.468 174.900 0.342 0.000 1.240 698 G CA 0.819 45.974 45.100 0.093 0.000 0.842 698 G HN 1.022 nan 8.290 nan 0.000 0.584 699 S N 1.587 117.484 115.700 0.328 0.000 2.422 699 S HA 0.510 4.980 4.470 0.001 0.000 0.298 699 S C -2.185 172.534 174.600 0.198 0.000 1.118 699 S CA -1.312 57.060 58.200 0.286 0.000 1.083 699 S CB 0.929 64.246 63.200 0.194 0.000 0.971 699 S HN 0.360 nan 8.310 nan 0.000 0.478 700 P HA 0.194 nan 4.420 nan 0.000 0.271 700 P C -0.948 176.157 177.300 -0.324 0.000 1.216 700 P CA 0.015 62.748 63.100 -0.612 0.000 0.771 700 P CB -0.071 31.055 31.700 -0.956 0.000 0.864 701 Y N 0.893 121.002 120.300 -0.319 0.000 2.988 701 Y HA -0.159 4.391 4.550 0.000 0.000 0.193 701 Y C -1.636 174.201 175.900 -0.105 0.000 1.388 701 Y CA -0.342 57.632 58.100 -0.209 0.000 0.904 701 Y CB -2.409 35.900 38.460 -0.253 0.000 1.297 701 Y HN 0.398 nan 8.280 nan 0.000 0.432 702 P HA 0.265 nan 4.420 nan 0.000 0.271 702 P C 1.137 178.467 177.300 0.051 0.000 1.220 702 P CA 1.436 64.577 63.100 0.069 0.000 0.768 702 P CB 1.374 33.121 31.700 0.078 0.000 0.848 703 G N 1.822 110.644 108.800 0.038 0.000 2.162 703 G HA2 -0.209 3.751 3.960 0.001 0.000 0.260 703 G HA3 -0.209 3.751 3.960 0.001 0.000 0.260 703 G C -0.046 174.846 174.900 -0.013 0.000 0.976 703 G CA -0.043 45.066 45.100 0.015 0.000 0.655 703 G HN 0.533 nan 8.290 nan 0.000 0.533 704 V N 2.777 122.676 119.914 -0.024 0.000 2.364 704 V HA 0.486 4.606 4.120 0.001 0.000 0.272 704 V C -1.144 174.874 176.094 -0.126 0.000 1.036 704 V CA -1.285 60.958 62.300 -0.095 0.000 0.880 704 V CB 1.435 33.165 31.823 -0.154 0.000 0.991 704 V HN 0.216 nan 8.190 nan 0.000 0.460 705 P HA 0.299 nan 4.420 nan 0.000 0.278 705 P C 1.133 178.242 177.300 -0.319 0.000 1.266 705 P CA -0.369 62.627 63.100 -0.173 0.000 0.807 705 P CB 1.038 32.671 31.700 -0.112 0.000 1.094 706 V N 0.462 120.111 119.914 -0.442 0.000 2.252 706 V HA -0.268 3.853 4.120 0.001 0.000 0.249 706 V C 2.254 177.752 176.094 -0.993 0.000 1.056 706 V CA 2.094 63.922 62.300 -0.786 0.000 1.022 706 V CB -1.283 29.902 31.823 -1.063 0.000 0.641 706 V HN 0.605 nan 8.190 nan 0.000 0.445 707 E N -0.583 119.239 120.200 -0.629 0.000 2.153 707 E HA -0.199 4.151 4.350 0.001 0.000 0.194 707 E C 2.291 178.712 176.600 -0.297 0.000 0.988 707 E CA 1.062 57.208 56.400 -0.424 0.000 0.811 707 E CB -0.074 29.545 29.700 -0.135 0.000 0.746 707 E HN 0.590 nan 8.360 nan 0.000 0.466 708 E N 0.480 120.507 120.200 -0.288 0.000 2.112 708 E HA -0.127 4.223 4.350 0.001 0.000 0.190 708 E C 2.160 178.586 176.600 -0.290 0.000 0.979 708 E CA 0.318 56.579 56.400 -0.231 0.000 0.814 708 E CB -0.145 29.430 29.700 -0.209 0.000 0.762 708 E HN 0.183 nan 8.360 nan 0.000 0.460 709 L N 0.630 121.612 121.223 -0.403 0.000 2.012 709 L HA -0.177 4.164 4.340 0.001 0.000 0.210 709 L C 2.141 178.920 176.870 -0.151 0.000 1.073 709 L CA 1.531 56.121 54.840 -0.416 0.000 0.748 709 L CB -0.521 41.272 42.059 -0.444 0.000 0.891 709 L HN -0.070 nan 8.230 nan 0.000 0.431 710 F N 0.344 120.201 119.950 -0.155 0.000 2.126 710 F HA -0.221 4.306 4.527 0.001 0.000 0.299 710 F C 2.586 178.395 175.800 0.015 0.000 1.096 710 F CA 1.496 59.502 58.000 0.010 0.000 1.255 710 F CB -1.293 37.734 39.000 0.045 0.000 0.997 710 F HN 0.152 nan 8.300 nan 0.000 0.479 711 K N 0.450 120.911 120.400 0.103 0.000 2.032 711 K HA -0.164 4.156 4.320 0.001 0.000 0.209 711 K C 2.124 178.713 176.600 -0.019 0.000 1.048 711 K CA 1.207 57.504 56.287 0.016 0.000 0.927 711 K CB -0.355 32.120 32.500 -0.041 0.000 0.712 711 K HN 0.217 nan 8.250 nan 0.000 0.441 712 L N 0.601 121.766 121.223 -0.097 0.000 2.083 712 L HA -0.187 4.154 4.340 0.001 0.000 0.209 712 L C 2.245 179.130 176.870 0.024 0.000 1.083 712 L CA 0.934 55.703 54.840 -0.119 0.000 0.752 712 L CB -0.313 41.510 42.059 -0.395 0.000 0.899 712 L HN 0.223 nan 8.230 nan 0.000 0.433 713 L N -0.550 120.713 121.223 0.067 0.000 2.093 713 L HA -0.184 4.157 4.340 0.001 0.000 0.208 713 L C 2.590 179.533 176.870 0.121 0.000 1.085 713 L CA 1.204 56.142 54.840 0.163 0.000 0.755 713 L CB -0.418 41.794 42.059 0.256 0.000 0.904 713 L HN 0.185 nan 8.230 nan 0.000 0.435 714 K N 0.208 120.646 120.400 0.063 0.000 2.147 714 K HA -0.173 4.147 4.320 0.001 0.000 0.205 714 K C 1.664 178.253 176.600 -0.019 0.000 1.049 714 K CA 1.267 57.522 56.287 -0.053 0.000 0.936 714 K CB -0.030 32.410 32.500 -0.101 0.000 0.722 714 K HN 0.384 nan 8.250 nan 0.000 0.446 715 E N -0.489 119.723 120.200 0.019 0.000 2.502 715 E HA 0.008 4.359 4.350 0.001 0.000 0.194 715 E C 0.583 177.217 176.600 0.056 0.000 1.062 715 E CA 0.230 56.649 56.400 0.031 0.000 0.867 715 E CB 0.364 30.089 29.700 0.042 0.000 0.888 715 E HN 0.460 nan 8.360 nan 0.000 0.510 716 G N 2.234 111.078 108.800 0.074 0.000 2.176 716 G HA2 -0.303 3.657 3.960 0.001 0.000 0.252 716 G HA3 -0.303 3.657 3.960 0.001 0.000 0.252 716 G C -0.004 174.952 174.900 0.092 0.000 1.024 716 G CA 0.207 45.356 45.100 0.081 0.000 0.755 716 G HN 0.478 nan 8.290 nan 0.000 0.507 717 H N 0.801 119.893 119.070 0.036 0.000 2.815 717 H HA 0.468 5.024 4.556 0.000 0.000 0.350 717 H C 0.159 175.507 175.328 0.034 0.000 1.080 717 H CA 0.301 56.371 56.048 0.036 0.000 1.433 717 H CB 0.523 30.297 29.762 0.020 0.000 1.432 717 H HN 0.194 nan 8.280 nan 0.000 0.592 718 R N 4.885 125.184 120.500 -0.335 0.000 2.574 718 R HA 0.221 4.561 4.340 0.001 0.000 0.288 718 R C 0.035 176.189 176.300 -0.243 0.000 1.004 718 R CA -0.884 55.089 56.100 -0.213 0.000 0.895 718 R CB 1.744 32.015 30.300 -0.049 0.000 1.191 718 R HN 0.694 nan 8.270 nan 0.000 0.444 719 M N 2.341 121.765 119.600 -0.293 0.000 2.252 719 M HA 0.002 4.482 4.480 0.001 0.000 0.329 719 M C 0.156 176.550 176.300 0.157 0.000 1.101 719 M CA 0.525 55.692 55.300 -0.223 0.000 1.117 719 M CB 0.210 32.350 32.600 -0.767 0.000 1.563 719 M HN 0.375 nan 8.290 nan 0.000 0.445 720 D N 2.227 122.728 120.400 0.168 0.000 2.357 720 D HA 0.102 4.742 4.640 0.001 0.000 0.242 720 D C -0.155 176.203 176.300 0.097 0.000 1.153 720 D CA -0.327 53.752 54.000 0.132 0.000 0.918 720 D CB 0.508 41.345 40.800 0.061 0.000 1.181 720 D HN 0.414 nan 8.370 nan 0.000 0.435 721 K N 1.493 121.612 120.400 -0.468 0.000 2.416 721 K HA 0.118 4.438 4.320 0.001 0.000 0.283 721 K C -2.204 174.220 176.600 -0.292 0.000 1.037 721 K CA -1.134 54.651 56.287 -0.836 0.000 0.995 721 K CB 0.229 31.894 32.500 -1.392 0.000 0.938 721 K HN 0.233 nan 8.250 nan 0.000 0.475 722 P HA 0.003 nan 4.420 nan 0.000 0.274 722 P C -0.741 176.456 177.300 -0.170 0.000 1.231 722 P CA -0.435 62.546 63.100 -0.198 0.000 0.790 722 P CB 1.020 32.519 31.700 -0.334 0.000 0.951 723 S N 1.018 116.641 115.700 -0.129 0.000 2.585 723 S HA 0.121 4.591 4.470 0.001 0.000 0.273 723 S C 0.464 175.014 174.600 -0.083 0.000 1.339 723 S CA -0.473 57.667 58.200 -0.099 0.000 1.028 723 S CB -0.412 62.745 63.200 -0.072 0.000 0.906 723 S HN 0.554 nan 8.310 nan 0.000 0.528 724 N N -0.807 117.853 118.700 -0.066 0.000 2.771 724 N HA -0.161 4.579 4.740 0.001 0.000 0.249 724 N C -0.754 174.732 175.510 -0.041 0.000 1.069 724 N CA 0.951 53.980 53.050 -0.035 0.000 0.688 724 N CB -1.894 36.589 38.487 -0.007 0.000 0.928 724 N HN 0.838 nan 8.380 nan 0.000 0.551 725 C N 0.673 119.899 119.300 -0.123 0.000 2.811 725 C HA 0.538 4.999 4.460 0.001 0.000 0.352 725 C C 0.647 175.518 174.990 -0.198 0.000 1.098 725 C CA 0.073 58.940 59.018 -0.252 0.000 1.295 725 C CB 1.057 28.631 27.740 -0.277 0.000 1.758 725 C HN 0.521 nan 8.230 nan 0.000 0.488 726 T N 2.958 117.382 114.554 -0.216 0.000 2.868 726 T HA 0.218 4.569 4.350 0.001 0.000 0.292 726 T C 1.182 175.829 174.700 -0.089 0.000 1.028 726 T CA -0.083 61.940 62.100 -0.128 0.000 1.059 726 T CB 0.664 69.465 68.868 -0.111 0.000 0.991 726 T HN 0.749 nan 8.240 nan 0.000 0.531 727 N N 0.784 119.458 118.700 -0.043 0.000 2.137 727 N HA -0.150 4.590 4.740 0.001 0.000 0.190 727 N C 1.709 177.222 175.510 0.005 0.000 1.017 727 N CA 1.516 54.572 53.050 0.010 0.000 0.859 727 N CB -0.383 38.108 38.487 0.007 0.000 1.002 727 N HN 0.888 nan 8.380 nan 0.000 0.428 728 E N 0.798 120.976 120.200 -0.037 0.000 2.038 728 E HA -0.120 4.231 4.350 0.001 0.000 0.195 728 E C 2.016 178.567 176.600 -0.082 0.000 1.000 728 E CA 0.852 57.220 56.400 -0.052 0.000 0.803 728 E CB -0.074 29.596 29.700 -0.050 0.000 0.750 728 E HN 0.251 nan 8.360 nan 0.000 0.448 729 L N 0.006 121.151 121.223 -0.131 0.000 2.191 729 L HA -0.176 4.164 4.340 0.001 0.000 0.212 729 L C 2.451 179.229 176.870 -0.153 0.000 1.103 729 L CA 0.931 55.652 54.840 -0.199 0.000 0.769 729 L CB -0.382 41.410 42.059 -0.445 0.000 0.908 729 L HN 0.295 nan 8.230 nan 0.000 0.438 730 Y N -0.068 120.100 120.300 -0.221 0.000 2.263 730 Y HA -0.206 4.345 4.550 0.001 0.000 0.292 730 Y C 2.492 178.280 175.900 -0.187 0.000 1.130 730 Y CA 1.315 59.305 58.100 -0.184 0.000 1.179 730 Y CB -0.048 38.344 38.460 -0.114 0.000 0.998 730 Y HN 0.073 nan 8.280 nan 0.000 0.532 731 M N -0.714 118.754 119.600 -0.219 0.000 2.229 731 M HA -0.179 4.301 4.480 0.001 0.000 0.264 731 M C 2.307 178.442 176.300 -0.275 0.000 1.063 731 M CA 1.731 56.875 55.300 -0.259 0.000 1.114 731 M CB -0.135 32.393 32.600 -0.120 0.000 1.387 731 M HN 0.473 nan 8.290 nan 0.000 0.420 732 M N 0.199 119.664 119.600 -0.225 0.000 2.117 732 M HA -0.255 4.225 4.480 0.001 0.000 0.262 732 M C 1.963 178.046 176.300 -0.362 0.000 1.065 732 M CA 1.804 56.984 55.300 -0.199 0.000 1.114 732 M CB -0.076 32.464 32.600 -0.100 0.000 1.361 732 M HN 0.345 nan 8.290 nan 0.000 0.408 733 M N -0.487 118.784 119.600 -0.548 0.000 2.086 733 M HA -0.191 4.289 4.480 0.001 0.000 0.261 733 M C 2.112 177.565 176.300 -1.411 0.000 1.067 733 M CA 1.439 56.095 55.300 -1.074 0.000 1.116 733 M CB -0.466 31.485 32.600 -1.081 0.000 1.348 733 M HN 0.178 nan 8.290 nan 0.000 0.407 734 R N 0.618 120.550 120.500 -0.946 0.000 2.096 734 R HA -0.113 4.228 4.340 0.001 0.000 0.235 734 R C 1.579 177.699 176.300 -0.300 0.000 1.127 734 R CA 1.268 57.044 56.100 -0.539 0.000 0.968 734 R CB -1.139 28.869 30.300 -0.487 0.000 0.861 734 R HN 0.438 nan 8.270 nan 0.000 0.440 735 D N 0.205 120.436 120.400 -0.281 0.000 2.097 735 D HA -0.129 4.512 4.640 0.001 0.000 0.195 735 D C 1.939 178.184 176.300 -0.092 0.000 0.989 735 D CA 1.104 55.036 54.000 -0.113 0.000 0.827 735 D CB -0.412 40.320 40.800 -0.114 0.000 0.966 735 D HN 0.156 nan 8.370 nan 0.000 0.456 736 C N 0.286 119.433 119.300 -0.256 0.000 2.419 736 C HA -0.132 4.329 4.460 0.001 0.000 0.281 736 C C 1.699 176.663 174.990 -0.043 0.000 1.336 736 C CA -0.071 58.839 59.018 -0.179 0.000 1.770 736 C CB -1.044 26.517 27.740 -0.298 0.000 1.929 736 C HN 0.438 nan 8.230 nan 0.000 0.509 737 W N 0.062 121.220 121.300 -0.236 0.000 3.391 737 W HA 0.297 4.957 4.660 0.001 0.000 0.372 737 W C 0.811 177.354 176.519 0.040 0.000 1.171 737 W CA -0.945 56.121 57.345 -0.466 0.000 1.862 737 W CB -1.786 27.202 29.460 -0.788 0.000 1.048 737 W HN 0.485 nan 8.180 nan 0.000 0.726 738 H N 0.266 119.484 119.070 0.247 0.000 2.928 738 H HA 0.249 4.806 4.556 0.001 0.000 0.338 738 H C 1.598 177.123 175.328 0.328 0.000 1.047 738 H CA 0.855 57.035 56.048 0.219 0.000 1.435 738 H CB 1.443 31.278 29.762 0.120 0.000 1.428 738 H HN 0.072 nan 8.280 nan 0.000 0.590 739 A N 4.336 127.294 122.820 0.230 0.000 1.972 739 A HA -0.044 4.276 4.320 0.001 0.000 0.219 739 A C 0.602 178.335 177.584 0.248 0.000 1.169 739 A CA 1.029 53.212 52.037 0.243 0.000 0.635 739 A CB 0.002 19.067 19.000 0.107 0.000 0.810 739 A HN 0.384 nan 8.150 nan 0.000 0.446 740 V N 0.893 121.032 119.914 0.374 0.000 2.364 740 V HA 0.185 4.305 4.120 0.001 0.000 0.272 740 V C -1.569 174.626 176.094 0.167 0.000 1.036 740 V CA -1.109 61.324 62.300 0.222 0.000 0.880 740 V CB 1.350 33.283 31.823 0.182 0.000 0.991 740 V HN 0.196 nan 8.190 nan 0.000 0.460 741 P HA -0.169 nan 4.420 nan 0.000 0.216 741 P C 1.769 179.099 177.300 0.049 0.000 1.153 741 P CA 1.733 64.892 63.100 0.099 0.000 0.858 741 P CB 0.135 31.876 31.700 0.069 0.000 0.789 742 S N -1.475 114.235 115.700 0.016 0.000 2.447 742 S HA -0.127 4.343 4.470 0.001 0.000 0.233 742 S C 1.749 176.307 174.600 -0.069 0.000 1.006 742 S CA 0.755 58.946 58.200 -0.016 0.000 0.957 742 S CB -0.908 62.284 63.200 -0.013 0.000 0.773 742 S HN 0.098 nan 8.310 nan 0.000 0.507 743 Q N 0.842 120.559 119.800 -0.139 0.000 2.425 743 Q HA 0.261 4.601 4.340 0.001 0.000 0.204 743 Q C 0.401 176.263 176.000 -0.229 0.000 0.933 743 Q CA 0.304 55.918 55.803 -0.315 0.000 0.939 743 Q CB -0.039 28.199 28.738 -0.833 0.000 1.044 743 Q HN 0.634 nan 8.270 nan 0.000 0.513 744 R N 1.600 122.058 120.500 -0.070 0.000 2.531 744 R HA 0.229 4.570 4.340 0.001 0.000 0.273 744 R C -2.082 174.183 176.300 -0.058 0.000 1.070 744 R CA -1.563 54.531 56.100 -0.010 0.000 1.112 744 R CB -0.079 30.261 30.300 0.067 0.000 1.049 744 R HN -0.012 nan 8.270 nan 0.000 0.508 745 P HA -0.003 nan 4.420 nan 0.000 0.273 745 P C -0.453 176.761 177.300 -0.143 0.000 1.250 745 P CA -0.229 62.815 63.100 -0.092 0.000 0.793 745 P CB 0.500 32.148 31.700 -0.086 0.000 1.011 746 T N -2.731 111.745 114.554 -0.129 0.000 2.912 746 T HA 0.337 4.687 4.350 0.001 0.000 0.280 746 T C 1.012 175.586 174.700 -0.209 0.000 0.989 746 T CA -0.391 61.616 62.100 -0.155 0.000 0.995 746 T CB 0.113 68.950 68.868 -0.053 0.000 1.077 746 T HN 0.069 nan 8.240 nan 0.000 0.531 747 F N 0.196 120.096 119.950 -0.084 0.000 2.269 747 F HA 0.115 4.642 4.527 0.001 0.000 0.301 747 F C 2.525 178.247 175.800 -0.131 0.000 1.082 747 F CA 0.983 58.886 58.000 -0.160 0.000 1.360 747 F CB -0.421 38.470 39.000 -0.182 0.000 1.041 747 F HN 0.633 nan 8.300 nan 0.000 0.512 748 K N 0.311 120.744 120.400 0.055 0.000 2.001 748 K HA -0.222 4.099 4.320 0.001 0.000 0.208 748 K C 2.051 178.661 176.600 0.016 0.000 1.048 748 K CA 1.643 57.944 56.287 0.023 0.000 0.932 748 K CB -0.165 32.338 32.500 0.006 0.000 0.715 748 K HN 0.237 nan 8.250 nan 0.000 0.437 749 Q N 0.477 120.273 119.800 -0.006 0.000 2.124 749 Q HA -0.105 4.236 4.340 0.001 0.000 0.202 749 Q C 2.165 178.169 176.000 0.006 0.000 0.977 749 Q CA 1.461 57.261 55.803 -0.006 0.000 0.850 749 Q CB -0.022 28.701 28.738 -0.026 0.000 0.901 749 Q HN 0.299 nan 8.270 nan 0.000 0.429 750 L N -0.517 120.696 121.223 -0.018 0.000 2.083 750 L HA -0.189 4.152 4.340 0.001 0.000 0.209 750 L C 2.216 179.129 176.870 0.073 0.000 1.083 750 L CA 0.711 55.555 54.840 0.006 0.000 0.752 750 L CB -0.379 41.622 42.059 -0.096 0.000 0.899 750 L HN 0.113 nan 8.230 nan 0.000 0.433 751 V N -0.399 119.553 119.914 0.064 0.000 2.343 751 V HA -0.271 3.849 4.120 0.001 0.000 0.247 751 V C 2.361 178.582 176.094 0.210 0.000 1.051 751 V CA 1.753 64.134 62.300 0.136 0.000 1.036 751 V CB -0.389 31.467 31.823 0.055 0.000 0.654 751 V HN 0.437 nan 8.190 nan 0.000 0.451 752 E N -0.202 120.070 120.200 0.120 0.000 2.047 752 E HA -0.212 4.138 4.350 0.001 0.000 0.191 752 E C 2.027 178.675 176.600 0.079 0.000 0.987 752 E CA 1.414 57.871 56.400 0.095 0.000 0.799 752 E CB -0.133 29.600 29.700 0.054 0.000 0.752 752 E HN 0.564 nan 8.360 nan 0.000 0.449 753 D N 0.486 120.928 120.400 0.071 0.000 2.117 753 D HA -0.136 4.505 4.640 0.001 0.000 0.197 753 D C 1.996 178.342 176.300 0.077 0.000 0.987 753 D CA 0.823 54.856 54.000 0.056 0.000 0.829 753 D CB -0.103 40.722 40.800 0.043 0.000 0.961 753 D HN 0.151 nan 8.370 nan 0.000 0.460 754 L N 0.470 121.778 121.223 0.142 0.000 2.141 754 L HA -0.139 4.202 4.340 0.001 0.000 0.209 754 L C 2.084 178.984 176.870 0.049 0.000 1.094 754 L CA 0.779 55.727 54.840 0.180 0.000 0.763 754 L CB -0.148 42.122 42.059 0.351 0.000 0.908 754 L HN -0.083 nan 8.230 nan 0.000 0.437 755 D N 0.293 120.692 120.400 -0.001 0.000 2.117 755 D HA -0.217 4.423 4.640 0.001 0.000 0.198 755 D C 2.286 178.505 176.300 -0.136 0.000 0.982 755 D CA 1.133 54.985 54.000 -0.246 0.000 0.828 755 D CB 0.108 40.845 40.800 -0.106 0.000 0.967 755 D HN 0.117 nan 8.370 nan 0.000 0.464 756 R N 0.141 120.613 120.500 -0.047 0.000 2.073 756 R HA -0.070 4.270 4.340 0.001 0.000 0.234 756 R C 2.507 178.790 176.300 -0.028 0.000 1.134 756 R CA 1.204 57.286 56.100 -0.030 0.000 0.952 756 R CB -0.402 29.893 30.300 -0.007 0.000 0.850 756 R HN 0.216 nan 8.270 nan 0.000 0.433 757 I N 0.620 121.183 120.570 -0.011 0.000 2.286 757 I HA -0.237 3.933 4.170 0.001 0.000 0.248 757 I C 2.283 178.395 176.117 -0.007 0.000 1.115 757 I CA 0.868 62.168 61.300 0.000 0.000 1.392 757 I CB -0.116 37.899 38.000 0.025 0.000 1.065 757 I HN 0.048 nan 8.210 nan 0.000 0.418 758 V N 1.077 120.971 119.914 -0.033 0.000 2.332 758 V HA -0.319 3.802 4.120 0.001 0.000 0.248 758 V C 2.711 178.777 176.094 -0.048 0.000 1.055 758 V CA 2.082 64.354 62.300 -0.046 0.000 1.038 758 V CB -0.983 30.756 31.823 -0.139 0.000 0.651 758 V HN 0.513 nan 8.190 nan 0.000 0.450 759 A N -0.745 122.036 122.820 -0.064 0.000 1.930 759 A HA -0.075 4.246 4.320 0.001 0.000 0.217 759 A C 2.002 179.570 177.584 -0.027 0.000 1.175 759 A CA 1.446 53.455 52.037 -0.048 0.000 0.627 759 A CB -0.396 18.573 19.000 -0.052 0.000 0.815 759 A HN 0.521 nan 8.150 nan 0.000 0.443 760 L N 0.065 121.275 121.223 -0.021 0.000 2.629 760 L HA 0.111 4.452 4.340 0.001 0.000 0.230 760 L C -0.110 176.756 176.870 -0.007 0.000 1.151 760 L CA -0.123 54.709 54.840 -0.013 0.000 0.924 760 L CB 0.141 42.192 42.059 -0.013 0.000 1.137 760 L HN 0.109 nan 8.230 nan 0.000 0.457 761 T N -0.784 113.768 114.554 -0.003 0.000 2.795 761 T HA 0.186 4.537 4.350 0.001 0.000 0.282 761 T C 0.354 175.059 174.700 0.008 0.000 0.980 761 T CA -0.208 61.897 62.100 0.009 0.000 1.012 761 T CB 1.696 70.579 68.868 0.026 0.000 0.936 761 T HN -0.082 nan 8.240 nan 0.000 0.457 762 S N 2.443 118.148 115.700 0.009 0.000 2.546 762 S HA -0.013 4.457 4.470 0.001 0.000 0.290 762 S C 1.528 176.136 174.600 0.013 0.000 1.262 762 S CA -0.185 58.020 58.200 0.008 0.000 1.083 762 S CB -0.103 63.101 63.200 0.007 0.000 0.859 762 S HN 0.770 nan 8.310 nan 0.000 0.495 763 N N 2.468 121.174 118.700 0.009 0.000 2.309 763 N HA -0.111 4.629 4.740 0.001 0.000 0.182 763 N C 1.355 176.871 175.510 0.010 0.000 1.018 763 N CA 1.203 54.260 53.050 0.011 0.000 0.876 763 N CB 0.070 38.561 38.487 0.007 0.000 0.972 763 N HN 0.658 nan 8.380 nan 0.000 0.434 764 Q N -1.439 118.366 119.800 0.007 0.000 7.930 764 Q HA -0.190 4.150 4.340 0.001 0.000 0.368 764 Q C -0.780 175.222 176.000 0.002 0.000 0.968 764 Q CA 1.294 57.100 55.803 0.005 0.000 0.539 764 Q CB -1.012 27.729 28.738 0.006 0.000 0.156 764 Q HN 0.540 nan 8.270 nan 0.000 0.897 765 E N 0.000 120.201 120.200 0.002 0.000 2.725 765 E HA 0.000 4.350 4.350 0.001 0.000 0.291 765 E CA 0.000 56.400 56.400 0.000 0.000 0.976 765 E CB 0.000 29.700 29.700 0.000 0.000 0.812 765 E HN 0.000 nan 8.360 nan 0.000 0.440