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_A 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 0.000 176.593 176.600 -0.011 0.000 1.382 464 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 464 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 465 L N 3.990 125.205 121.223 -0.014 0.000 2.326 465 L HA 0.496 4.853 4.340 0.029 0.000 0.278 465 L C -2.166 174.703 176.870 -0.002 0.000 1.092 465 L CA -2.134 52.700 54.840 -0.010 0.000 0.810 465 L CB -0.118 41.931 42.059 -0.016 0.000 1.153 465 L HN 0.008 nan 8.230 nan 0.000 0.439 466 P HA 0.152 nan 4.420 nan 0.000 0.275 466 P C -0.799 176.515 177.300 0.022 0.000 1.227 466 P CA -0.452 62.656 63.100 0.013 0.000 0.781 466 P CB 0.544 32.254 31.700 0.017 0.000 0.906 467 E N 1.229 121.443 120.200 0.024 0.000 2.354 467 E HA 0.198 4.566 4.350 0.029 0.000 0.269 467 E C -0.416 176.214 176.600 0.051 0.000 1.036 467 E CA -0.065 56.355 56.400 0.033 0.000 0.876 467 E CB 0.492 30.206 29.700 0.024 0.000 1.009 467 E HN 0.372 nan 8.360 nan 0.000 0.416 468 D N 3.707 124.153 120.400 0.076 0.000 2.346 468 D HA 0.203 4.861 4.640 0.029 0.000 0.255 468 D C -2.179 174.181 176.300 0.100 0.000 1.276 468 D CA -2.364 51.701 54.000 0.108 0.000 0.941 468 D CB 1.359 42.266 40.800 0.177 0.000 1.199 468 D HN 0.036 nan 8.370 nan 0.000 0.537 469 P HA -0.052 nan 4.420 nan 0.000 0.223 469 P C 1.163 178.433 177.300 -0.051 0.000 1.144 469 P CA 0.698 63.802 63.100 0.007 0.000 0.783 469 P CB 0.293 31.988 31.700 -0.007 0.000 0.771 470 R N -2.214 118.232 120.500 -0.091 0.000 2.152 470 R HA -0.089 4.269 4.340 0.029 0.000 0.232 470 R C 1.317 177.269 176.300 -0.580 0.000 1.117 470 R CA 1.406 57.299 56.100 -0.344 0.000 0.981 470 R CB -0.405 29.661 30.300 -0.390 0.000 0.870 470 R HN 0.366 nan 8.270 nan 0.000 0.451 471 W N -0.304 121.006 121.300 0.016 0.000 2.741 471 W HA 0.202 4.878 4.660 0.027 0.000 0.317 471 W C 0.123 176.653 176.519 0.019 0.000 1.029 471 W CA -0.765 56.591 57.345 0.019 0.000 1.511 471 W CB 0.561 30.034 29.460 0.021 0.000 1.025 471 W HN -0.140 nan 8.180 nan 0.000 0.554 472 E N 1.909 122.219 120.200 0.184 0.000 2.344 472 E HA 0.300 4.667 4.350 0.029 0.000 0.270 472 E C -0.979 175.676 176.600 0.092 0.000 1.021 472 E CA -0.054 56.423 56.400 0.129 0.000 0.887 472 E CB 0.616 30.367 29.700 0.085 0.000 0.997 472 E HN -0.068 nan 8.360 nan 0.000 0.429 473 L N 6.570 127.850 121.223 0.095 0.000 2.341 473 L HA 0.556 4.913 4.340 0.029 0.000 0.278 473 L C -2.495 174.414 176.870 0.065 0.000 1.005 473 L CA -2.260 52.625 54.840 0.075 0.000 0.818 473 L CB 1.709 43.822 42.059 0.090 0.000 1.259 473 L HN 0.514 nan 8.230 nan 0.000 0.418 474 P HA 0.171 nan 4.420 nan 0.000 0.267 474 P C 0.132 177.467 177.300 0.058 0.000 1.205 474 P CA -0.065 63.060 63.100 0.042 0.000 0.765 474 P CB 0.572 32.289 31.700 0.029 0.000 0.828 475 R N 2.803 123.340 120.500 0.061 0.000 2.139 475 R HA -0.216 4.142 4.340 0.029 0.000 0.243 475 R C 1.154 177.504 176.300 0.084 0.000 1.145 475 R CA 2.110 58.266 56.100 0.093 0.000 0.976 475 R CB -0.315 30.022 30.300 0.061 0.000 0.866 475 R HN 0.591 nan 8.270 nan 0.000 0.449 476 D N -0.848 119.584 120.400 0.052 0.000 2.363 476 D HA -0.116 4.542 4.640 0.029 0.000 0.220 476 D C 1.028 177.347 176.300 0.032 0.000 0.994 476 D CA 0.528 54.552 54.000 0.039 0.000 0.890 476 D CB -0.055 40.761 40.800 0.027 0.000 0.906 476 D HN 0.050 nan 8.370 nan 0.000 0.530 477 R N -0.450 120.072 120.500 0.036 0.000 2.310 477 R HA 0.229 4.586 4.340 0.029 0.000 0.202 477 R C -0.080 176.233 176.300 0.022 0.000 0.933 477 R CA -0.206 55.910 56.100 0.027 0.000 1.054 477 R CB -0.197 30.121 30.300 0.030 0.000 0.985 477 R HN 0.236 nan 8.270 nan 0.000 0.489 478 L N 1.000 122.240 121.223 0.028 0.000 2.316 478 L HA 0.301 4.658 4.340 0.029 0.000 0.280 478 L C -0.801 176.058 176.870 -0.019 0.000 1.006 478 L CA -0.705 54.137 54.840 0.003 0.000 0.836 478 L CB 1.972 44.042 42.059 0.019 0.000 1.221 478 L HN -0.276 nan 8.230 nan 0.000 0.418 479 V N 6.460 126.352 119.914 -0.037 0.000 2.353 479 V HA 0.291 4.429 4.120 0.029 0.000 0.264 479 V C 0.500 176.548 176.094 -0.077 0.000 1.049 479 V CA -0.596 61.677 62.300 -0.045 0.000 0.896 479 V CB 0.695 32.496 31.823 -0.036 0.000 1.025 479 V HN 0.548 nan 8.190 nan 0.000 0.475 480 L N 4.467 125.637 121.223 -0.088 0.000 2.439 480 L HA 0.586 4.944 4.340 0.029 0.000 0.269 480 L C 1.079 177.893 176.870 -0.093 0.000 1.179 480 L CA 0.457 55.224 54.840 -0.122 0.000 0.828 480 L CB 0.560 42.533 42.059 -0.144 0.000 1.106 480 L HN 0.757 nan 8.230 nan 0.000 0.467 481 G N 1.859 110.597 108.800 -0.104 0.000 3.257 481 G HA2 0.315 4.293 3.960 0.029 0.000 0.205 481 G HA3 0.315 4.293 3.960 0.029 0.000 0.205 481 G C -1.010 173.849 174.900 -0.069 0.000 1.234 481 G CA -0.462 44.587 45.100 -0.084 0.000 0.918 481 G HN 0.466 nan 8.290 nan 0.000 0.602 482 K N 0.813 121.178 120.400 -0.058 0.000 2.258 482 K HA 0.327 4.665 4.320 0.029 0.000 0.264 482 K C -2.687 173.897 176.600 -0.028 0.000 1.007 482 K CA -1.204 55.062 56.287 -0.034 0.000 0.941 482 K CB 0.958 33.446 32.500 -0.020 0.000 0.966 482 K HN 0.021 nan 8.250 nan 0.000 0.480 483 P HA 0.110 nan 4.420 nan 0.000 0.267 483 P C -0.738 176.581 177.300 0.030 0.000 1.200 483 P CA 0.063 63.168 63.100 0.008 0.000 0.772 483 P CB 0.455 32.165 31.700 0.017 0.000 0.855 484 L N 1.426 122.678 121.223 0.049 0.000 2.354 484 L HA 0.579 4.937 4.340 0.029 0.000 0.269 484 L C 1.177 178.130 176.870 0.138 0.000 1.005 484 L CA -0.600 54.292 54.840 0.088 0.000 0.819 484 L CB 1.694 43.803 42.059 0.083 0.000 1.311 484 L HN 0.674 nan 8.230 nan 0.000 0.423 485 G N 0.587 109.492 108.800 0.174 0.000 2.179 485 G HA2 -0.268 3.709 3.960 0.029 0.000 0.257 485 G HA3 -0.268 3.709 3.960 0.029 0.000 0.257 485 G C 0.421 175.417 174.900 0.159 0.000 1.010 485 G CA 0.362 45.620 45.100 0.263 0.000 0.736 485 G HN 0.782 nan 8.290 nan 0.000 0.513 486 E N -1.716 118.544 120.200 0.100 0.000 2.202 486 E HA -0.304 4.064 4.350 0.029 0.000 0.214 486 E C 1.744 178.364 176.600 0.035 0.000 1.303 486 E CA 1.787 58.221 56.400 0.056 0.000 0.714 486 E CB -1.526 28.198 29.700 0.041 0.000 1.130 486 E HN 2.243 nan 8.360 nan 0.000 0.356 487 G N -1.190 107.641 108.800 0.052 0.000 2.189 487 G HA2 -0.420 3.558 3.960 0.029 0.000 0.267 487 G HA3 -0.420 3.558 3.960 0.029 0.000 0.267 487 G C 1.073 175.958 174.900 -0.026 0.000 0.975 487 G CA 0.946 46.062 45.100 0.027 0.000 0.644 487 G HN 0.789 nan 8.290 nan 0.000 0.537 488 A N -0.672 122.091 122.820 -0.095 0.000 2.015 488 A HA 0.463 4.801 4.320 0.029 0.000 0.219 488 A C 1.589 178.885 177.584 -0.480 0.000 1.163 488 A CA 1.713 53.548 52.037 -0.336 0.000 0.646 488 A CB -0.251 18.432 19.000 -0.529 0.000 0.806 488 A HN 0.756 nan 8.150 nan 0.000 0.448 489 F N -0.646 119.300 119.950 -0.007 0.000 2.647 489 F HA 0.460 5.003 4.527 0.027 0.000 0.300 489 F C 1.437 177.226 175.800 -0.017 0.000 1.106 489 F CA 0.368 58.358 58.000 -0.016 0.000 1.313 489 F CB 0.084 39.075 39.000 -0.016 0.000 1.007 489 F HN 0.435 nan 8.300 nan 0.000 0.536 490 G N 0.825 109.684 108.800 0.098 0.000 2.615 490 G HA2 -0.293 3.684 3.960 0.029 0.000 0.218 490 G HA3 -0.293 3.684 3.960 0.029 0.000 0.218 490 G C -0.528 174.415 174.900 0.073 0.000 1.339 490 G CA -0.872 44.267 45.100 0.065 0.000 0.884 490 G HN 0.255 nan 8.290 nan 0.000 0.559 491 Q N -0.102 119.729 119.800 0.052 0.000 2.381 491 Q HA 0.505 4.862 4.340 0.029 0.000 0.243 491 Q C -0.299 175.724 176.000 0.039 0.000 1.154 491 Q CA -0.232 55.597 55.803 0.043 0.000 0.899 491 Q CB 0.238 28.999 28.738 0.037 0.000 1.396 491 Q HN 0.705 nan 8.270 nan 0.000 0.485 492 V N 4.807 124.746 119.914 0.042 0.000 2.656 492 V HA 0.618 4.755 4.120 0.029 0.000 0.307 492 V C -0.415 175.677 176.094 -0.004 0.000 1.051 492 V CA -0.795 61.516 62.300 0.019 0.000 0.893 492 V CB 1.798 33.647 31.823 0.044 0.000 0.999 492 V HN 0.574 nan 8.190 nan 0.000 0.426 493 V N 2.641 122.526 119.914 -0.049 0.000 3.040 493 V HA 0.795 4.932 4.120 0.029 0.000 0.312 493 V C -0.840 175.194 176.094 -0.100 0.000 1.115 493 V CA -1.088 61.172 62.300 -0.068 0.000 0.998 493 V CB 2.002 33.767 31.823 -0.096 0.000 1.042 493 V HN 0.732 nan 8.190 nan 0.000 0.433 494 L N 2.786 123.938 121.223 -0.120 0.000 2.371 494 L HA 0.917 5.275 4.340 0.029 0.000 0.272 494 L C 0.188 176.943 176.870 -0.193 0.000 1.124 494 L CA 0.816 55.532 54.840 -0.207 0.000 0.816 494 L CB 0.718 42.617 42.059 -0.267 0.000 1.129 494 L HN 1.376 nan 8.230 nan 0.000 0.448 495 A N 3.826 126.519 122.820 -0.211 0.000 2.593 495 A HA 0.761 5.098 4.320 0.029 0.000 0.290 495 A C -1.333 176.162 177.584 -0.148 0.000 1.126 495 A CA -0.689 51.250 52.037 -0.163 0.000 0.695 495 A CB 1.147 20.055 19.000 -0.154 0.000 1.290 495 A HN 0.699 nan 8.150 nan 0.000 0.414 496 E N 0.093 120.231 120.200 -0.103 0.000 2.191 496 E HA 0.566 4.934 4.350 0.029 0.000 0.263 496 E C -0.653 175.918 176.600 -0.047 0.000 0.881 496 E CA -0.633 55.723 56.400 -0.074 0.000 0.757 496 E CB 2.090 31.753 29.700 -0.061 0.000 1.147 496 E HN 0.840 nan 8.360 nan 0.000 0.414 497 A N 4.219 127.021 122.820 -0.030 0.000 2.288 497 A HA 0.533 4.870 4.320 0.029 0.000 0.320 497 A C -0.398 177.185 177.584 -0.002 0.000 1.217 497 A CA -0.575 51.456 52.037 -0.009 0.000 0.840 497 A CB 0.290 19.293 19.000 0.005 0.000 1.179 497 A HN 0.629 nan 8.150 nan 0.000 0.504 498 I N 1.868 122.440 120.570 0.003 0.000 2.365 498 I HA 0.455 4.642 4.170 0.029 0.000 0.291 498 I C 1.285 177.407 176.117 0.009 0.000 1.004 498 I CA 0.234 61.536 61.300 0.004 0.000 1.311 498 I CB 1.361 39.363 38.000 0.003 0.000 1.401 498 I HN 0.995 nan 8.210 nan 0.000 0.491 499 G N 5.628 114.432 108.800 0.007 0.000 2.371 499 G HA2 -0.241 3.736 3.960 0.029 0.000 0.299 499 G HA3 -0.241 3.736 3.960 0.029 0.000 0.299 499 G C 0.665 175.572 174.900 0.011 0.000 1.014 499 G CA 0.070 45.174 45.100 0.007 0.000 1.097 499 G HN 0.677 nan 8.290 nan 0.000 0.512 500 L N -0.711 120.521 121.223 0.014 0.000 2.023 500 L HA 0.055 4.413 4.340 0.029 0.000 0.205 500 L C 1.107 177.984 176.870 0.011 0.000 1.073 500 L CA 1.172 56.025 54.840 0.023 0.000 0.745 500 L CB -0.162 41.916 42.059 0.031 0.000 0.900 500 L HN 0.270 nan 8.230 nan 0.000 0.435 501 D N 0.289 120.693 120.400 0.005 0.000 2.348 501 D HA -0.001 4.657 4.640 0.029 0.000 0.253 501 D C 0.836 177.130 176.300 -0.009 0.000 1.161 501 D CA 0.190 54.187 54.000 -0.005 0.000 0.876 501 D CB 1.236 42.034 40.800 -0.004 0.000 1.160 501 D HN -0.068 nan 8.370 nan 0.000 0.459 502 K N 1.624 122.013 120.400 -0.019 0.000 2.211 502 K HA -0.153 4.185 4.320 0.029 0.000 0.203 502 K C 0.558 177.149 176.600 -0.015 0.000 1.050 502 K CA 0.883 57.159 56.287 -0.018 0.000 0.945 502 K CB 0.238 32.721 32.500 -0.028 0.000 0.732 502 K HN 0.311 nan 8.250 nan 0.000 0.451 503 D N 0.476 120.867 120.400 -0.015 0.000 2.224 503 D HA -0.036 4.621 4.640 0.029 0.000 0.205 503 D C -0.055 176.240 176.300 -0.008 0.000 0.965 503 D CA 1.136 55.129 54.000 -0.012 0.000 0.852 503 D CB 0.315 41.108 40.800 -0.013 0.000 0.947 503 D HN 0.040 nan 8.370 nan 0.000 0.494 504 K N 0.307 120.703 120.400 -0.006 0.000 2.762 504 K HA 0.185 4.523 4.320 0.029 0.000 0.180 504 K C -2.107 174.492 176.600 -0.002 0.000 1.067 504 K CA -1.094 55.191 56.287 -0.003 0.000 0.973 504 K CB 1.992 34.491 32.500 -0.002 0.000 1.290 504 K HN -0.005 nan 8.250 nan 0.000 0.604 505 P HA -0.107 nan 4.420 nan 0.000 0.230 505 P C -0.078 177.222 177.300 0.000 0.000 1.158 505 P CA 0.883 63.983 63.100 -0.001 0.000 0.769 505 P CB 0.297 31.996 31.700 -0.001 0.000 0.807 506 N N -0.251 118.449 118.700 -0.000 0.000 2.251 506 N HA 0.079 4.837 4.740 0.029 0.000 0.217 506 N C 0.348 175.858 175.510 0.000 0.000 1.124 506 N CA 0.032 53.082 53.050 0.000 0.000 0.843 506 N CB 0.371 38.858 38.487 -0.000 0.000 1.024 506 N HN 0.086 nan 8.380 nan 0.000 0.501 507 R N 1.021 121.522 120.500 0.001 0.000 2.532 507 R HA 0.378 4.735 4.340 0.029 0.000 0.295 507 R C -0.181 176.120 176.300 0.001 0.000 0.968 507 R CA -0.651 55.450 56.100 0.001 0.000 0.916 507 R CB 2.168 32.469 30.300 0.003 0.000 1.124 507 R HN -0.072 nan 8.270 nan 0.000 0.463 508 V N -0.332 119.582 119.914 -0.000 0.000 2.547 508 V HA 0.705 4.842 4.120 0.029 0.000 0.299 508 V C -0.276 175.817 176.094 -0.001 0.000 1.040 508 V CA -0.323 61.975 62.300 -0.004 0.000 0.913 508 V CB 2.056 33.873 31.823 -0.010 0.000 0.992 508 V HN 0.658 nan 8.190 nan 0.000 0.449 509 T N 4.454 119.007 114.554 -0.003 0.000 2.848 509 T HA 0.447 4.815 4.350 0.029 0.000 0.285 509 T C -0.408 174.283 174.700 -0.015 0.000 0.995 509 T CA -0.635 61.468 62.100 0.004 0.000 0.970 509 T CB 1.305 70.183 68.868 0.017 0.000 0.976 509 T HN 0.827 nan 8.240 nan 0.000 0.441 510 K N 2.514 122.906 120.400 -0.015 0.000 2.379 510 K HA 0.499 4.837 4.320 0.029 0.000 0.284 510 K C 0.049 176.624 176.600 -0.041 0.000 1.044 510 K CA -0.426 55.805 56.287 -0.094 0.000 0.974 510 K CB 0.545 32.976 32.500 -0.115 0.000 0.962 510 K HN 0.474 nan 8.250 nan 0.000 0.474 511 V N -0.991 118.860 119.914 -0.105 0.000 3.130 511 V HA 0.857 4.994 4.120 0.029 0.000 0.310 511 V C -0.897 175.152 176.094 -0.075 0.000 1.158 511 V CA -1.229 61.058 62.300 -0.023 0.000 1.029 511 V CB 1.819 33.637 31.823 -0.007 0.000 1.057 511 V HN 0.739 nan 8.190 nan 0.000 0.436 512 A N 1.221 124.039 122.820 -0.003 0.000 2.320 512 A HA 0.935 5.273 4.320 0.029 0.000 0.334 512 A C -0.709 176.843 177.584 -0.054 0.000 1.147 512 A CA -0.740 51.281 52.037 -0.027 0.000 0.820 512 A CB 1.679 20.691 19.000 0.019 0.000 1.218 512 A HN 1.606 nan 8.150 nan 0.000 0.482 513 V N 2.003 121.870 119.914 -0.078 0.000 2.567 513 V HA 0.351 4.488 4.120 0.029 0.000 0.298 513 V C -0.216 175.836 176.094 -0.069 0.000 1.047 513 V CA -0.641 61.604 62.300 -0.092 0.000 0.880 513 V CB 1.526 33.231 31.823 -0.195 0.000 1.009 513 V HN 0.968 nan 8.190 nan 0.000 0.429 514 K N 6.062 126.447 120.400 -0.024 0.000 2.130 514 K HA 0.889 5.227 4.320 0.029 0.000 0.268 514 K C -0.484 176.154 176.600 0.064 0.000 0.983 514 K CA -0.523 55.769 56.287 0.008 0.000 0.893 514 K CB 1.297 33.795 32.500 -0.003 0.000 1.066 514 K HN 0.837 nan 8.250 nan 0.000 0.450 515 M N 2.269 121.914 119.600 0.075 0.000 2.644 515 M HA 0.376 4.873 4.480 0.029 0.000 0.273 515 M C -1.549 174.798 176.300 0.078 0.000 1.253 515 M CA -1.097 54.281 55.300 0.130 0.000 0.852 515 M CB 1.168 33.910 32.600 0.236 0.000 1.708 515 M HN 0.321 nan 8.290 nan 0.000 0.471 516 L N 2.244 123.509 121.223 0.069 0.000 2.426 516 L HA 0.353 4.711 4.340 0.029 0.000 0.271 516 L C 0.256 177.152 176.870 0.043 0.000 1.169 516 L CA -0.359 54.505 54.840 0.041 0.000 0.836 516 L CB 0.601 42.675 42.059 0.025 0.000 1.112 516 L HN 0.722 nan 8.230 nan 0.000 0.465 517 K N 0.811 121.230 120.400 0.031 0.000 2.230 517 K HA 0.011 4.348 4.320 0.029 0.000 0.253 517 K C 1.328 177.942 176.600 0.024 0.000 1.008 517 K CA 0.228 56.531 56.287 0.028 0.000 0.910 517 K CB 0.640 33.152 32.500 0.021 0.000 0.994 517 K HN 0.736 nan 8.250 nan 0.000 0.495 518 S N 0.621 116.335 115.700 0.022 0.000 2.365 518 S HA -0.210 4.278 4.470 0.029 0.000 0.225 518 S C 0.742 175.350 174.600 0.013 0.000 1.039 518 S CA 1.733 59.944 58.200 0.018 0.000 1.033 518 S CB -0.525 62.685 63.200 0.017 0.000 0.887 518 S HN 0.774 nan 8.310 nan 0.000 0.447 519 D N 1.844 122.251 120.400 0.011 0.000 3.071 519 D HA 0.616 5.274 4.640 0.029 0.000 0.259 519 D C -0.100 176.204 176.300 0.007 0.000 1.331 519 D CA -0.271 53.733 54.000 0.007 0.000 0.861 519 D CB 0.088 40.891 40.800 0.006 0.000 1.059 519 D HN 0.535 nan 8.370 nan 0.000 0.486 520 A N 0.793 123.618 122.820 0.007 0.000 2.354 520 A HA 0.557 4.894 4.320 0.029 0.000 0.269 520 A C 0.981 178.567 177.584 0.003 0.000 1.109 520 A CA -0.498 51.542 52.037 0.006 0.000 0.800 520 A CB 0.322 19.326 19.000 0.008 0.000 1.045 520 A HN 0.416 nan 8.150 nan 0.000 0.489 521 T N -0.642 113.913 114.554 0.002 0.000 2.814 521 T HA 0.284 4.652 4.350 0.029 0.000 0.284 521 T C 1.136 175.835 174.700 -0.001 0.000 0.998 521 T CA 0.240 62.340 62.100 0.000 0.000 0.935 521 T CB 0.633 69.501 68.868 0.001 0.000 1.167 521 T HN 0.748 nan 8.240 nan 0.000 0.545 522 E N 0.195 120.394 120.200 -0.002 0.000 2.208 522 E HA -0.148 4.219 4.350 0.029 0.000 0.193 522 E C 1.689 178.287 176.600 -0.003 0.000 0.988 522 E CA 1.055 57.453 56.400 -0.003 0.000 0.828 522 E CB -0.208 29.490 29.700 -0.003 0.000 0.763 522 E HN 0.530 nan 8.360 nan 0.000 0.478 523 K N 1.162 121.562 120.400 -0.001 0.000 2.167 523 K HA -0.059 4.278 4.320 0.029 0.000 0.203 523 K C 1.596 178.194 176.600 -0.002 0.000 1.052 523 K CA 1.364 57.651 56.287 -0.000 0.000 0.956 523 K CB -0.148 32.356 32.500 0.006 0.000 0.735 523 K HN 0.049 nan 8.250 nan 0.000 0.451 524 D N 0.138 120.537 120.400 -0.001 0.000 2.144 524 D HA -0.154 4.504 4.640 0.029 0.000 0.199 524 D C 1.735 178.032 176.300 -0.006 0.000 0.984 524 D CA 0.785 54.783 54.000 -0.002 0.000 0.834 524 D CB -0.099 40.702 40.800 0.002 0.000 0.955 524 D HN 0.120 nan 8.370 nan 0.000 0.465 525 L N 0.850 122.069 121.223 -0.007 0.000 2.027 525 L HA -0.103 4.255 4.340 0.029 0.000 0.206 525 L C 2.203 179.064 176.870 -0.015 0.000 1.074 525 L CA 1.575 56.409 54.840 -0.011 0.000 0.745 525 L CB -0.715 41.337 42.059 -0.011 0.000 0.898 525 L HN -0.166 nan 8.230 nan 0.000 0.433 526 S N -0.155 115.537 115.700 -0.013 0.000 2.370 526 S HA -0.204 4.284 4.470 0.029 0.000 0.226 526 S C 1.578 176.165 174.600 -0.022 0.000 1.033 526 S CA 1.518 59.708 58.200 -0.016 0.000 1.011 526 S CB -0.508 62.685 63.200 -0.012 0.000 0.852 526 S HN 0.558 nan 8.310 nan 0.000 0.457 527 D N 0.900 121.288 120.400 -0.021 0.000 2.117 527 D HA -0.028 4.630 4.640 0.029 0.000 0.198 527 D C 1.845 178.123 176.300 -0.037 0.000 0.982 527 D CA 0.502 54.485 54.000 -0.028 0.000 0.828 527 D CB -0.410 40.377 40.800 -0.022 0.000 0.967 527 D HN 0.219 nan 8.370 nan 0.000 0.464 528 L N 0.640 121.845 121.223 -0.030 0.000 2.093 528 L HA -0.015 4.343 4.340 0.029 0.000 0.208 528 L C 2.000 178.841 176.870 -0.047 0.000 1.085 528 L CA 1.159 55.977 54.840 -0.036 0.000 0.755 528 L CB -0.351 41.696 42.059 -0.019 0.000 0.904 528 L HN -0.012 nan 8.230 nan 0.000 0.435 529 I N -1.380 119.167 120.570 -0.039 0.000 2.202 529 I HA -0.281 3.906 4.170 0.029 0.000 0.242 529 I C 2.402 178.487 176.117 -0.053 0.000 1.091 529 I CA 1.263 62.537 61.300 -0.043 0.000 1.368 529 I CB -0.435 37.547 38.000 -0.030 0.000 1.058 529 I HN 0.175 nan 8.210 nan 0.000 0.410 530 S N 0.127 115.798 115.700 -0.048 0.000 2.359 530 S HA -0.277 4.211 4.470 0.029 0.000 0.224 530 S C 1.942 176.499 174.600 -0.071 0.000 1.035 530 S CA 1.649 59.818 58.200 -0.050 0.000 1.018 530 S CB -0.326 62.847 63.200 -0.045 0.000 0.876 530 S HN 0.441 nan 8.310 nan 0.000 0.448 531 E N 0.662 120.809 120.200 -0.087 0.000 2.038 531 E HA -0.223 4.145 4.350 0.029 0.000 0.195 531 E C 2.110 178.624 176.600 -0.143 0.000 1.000 531 E CA 1.338 57.662 56.400 -0.126 0.000 0.803 531 E CB -0.197 29.426 29.700 -0.128 0.000 0.750 531 E HN 0.507 nan 8.360 nan 0.000 0.448 532 M N 0.536 120.057 119.600 -0.132 0.000 2.065 532 M HA -0.198 4.299 4.480 0.029 0.000 0.259 532 M C 1.842 178.033 176.300 -0.182 0.000 1.069 532 M CA 1.662 56.859 55.300 -0.170 0.000 1.110 532 M CB -0.003 32.510 32.600 -0.146 0.000 1.328 532 M HN -0.005 nan 8.290 nan 0.000 0.405 533 E N 0.243 120.371 120.200 -0.120 0.000 2.110 533 E HA -0.242 4.126 4.350 0.029 0.000 0.193 533 E C 1.862 178.427 176.600 -0.059 0.000 0.988 533 E CA 1.582 57.931 56.400 -0.085 0.000 0.804 533 E CB -0.623 29.051 29.700 -0.044 0.000 0.745 533 E HN 0.559 nan 8.360 nan 0.000 0.458 534 M N 0.249 119.818 119.600 -0.051 0.000 2.080 534 M HA -0.114 4.384 4.480 0.029 0.000 0.260 534 M C 2.151 178.470 176.300 0.032 0.000 1.068 534 M CA 1.514 56.810 55.300 -0.008 0.000 1.109 534 M CB -0.253 32.334 32.600 -0.021 0.000 1.342 534 M HN 0.013 nan 8.290 nan 0.000 0.405 535 M N -0.690 118.897 119.600 -0.021 0.000 2.159 535 M HA -0.230 4.267 4.480 0.029 0.000 0.263 535 M C 1.979 178.250 176.300 -0.049 0.000 1.063 535 M CA 1.639 56.951 55.300 0.020 0.000 1.110 535 M CB -0.402 32.136 32.600 -0.104 0.000 1.374 535 M HN 0.226 nan 8.290 nan 0.000 0.411 536 K N -0.189 120.111 120.400 -0.167 0.000 2.057 536 K HA -0.079 4.258 4.320 0.029 0.000 0.207 536 K C 1.967 178.624 176.600 0.095 0.000 1.049 536 K CA 1.124 57.338 56.287 -0.120 0.000 0.931 536 K CB -0.055 32.360 32.500 -0.140 0.000 0.714 536 K HN 0.310 nan 8.250 nan 0.000 0.440 537 M N 0.339 119.980 119.600 0.069 0.000 2.200 537 M HA -0.061 4.436 4.480 0.029 0.000 0.265 537 M C 2.201 178.561 176.300 0.101 0.000 1.066 537 M CA 1.344 56.697 55.300 0.088 0.000 1.127 537 M CB -0.411 32.224 32.600 0.057 0.000 1.379 537 M HN 0.146 nan 8.290 nan 0.000 0.420 538 I N 0.004 120.643 120.570 0.114 0.000 2.493 538 I HA -0.104 4.084 4.170 0.029 0.000 0.254 538 I C 1.260 177.501 176.117 0.207 0.000 1.160 538 I CA 0.664 62.035 61.300 0.118 0.000 1.445 538 I CB -0.572 37.510 38.000 0.137 0.000 1.086 538 I HN 0.457 nan 8.210 nan 0.000 0.433 539 G N 1.167 110.101 108.800 0.224 0.000 2.796 539 G HA2 -0.203 3.774 3.960 0.029 0.000 0.571 539 G HA3 -0.203 3.774 3.960 0.029 0.000 0.571 539 G C -0.415 174.618 174.900 0.222 0.000 1.370 539 G CA -0.789 44.467 45.100 0.260 0.000 0.856 539 G HN 0.122 nan 8.290 nan 0.000 0.538 540 K N 0.678 121.156 120.400 0.130 0.000 2.205 540 K HA 0.474 4.811 4.320 0.029 0.000 0.279 540 K C -0.163 176.277 176.600 -0.267 0.000 1.027 540 K CA -0.450 55.829 56.287 -0.013 0.000 0.932 540 K CB 1.440 33.949 32.500 0.014 0.000 1.032 540 K HN 0.716 nan 8.250 nan 0.000 0.466 541 H N 1.650 120.460 119.070 -0.433 0.000 3.029 541 H HA 0.035 4.608 4.556 0.029 0.000 0.358 541 H C 0.293 175.435 175.328 -0.310 0.000 1.129 541 H CA -0.289 55.404 56.048 -0.592 0.000 1.230 541 H CB 1.864 30.928 29.762 -1.163 0.000 1.827 541 H HN 0.618 nan 8.280 nan 0.000 0.530 542 K N 2.924 122.948 120.400 -0.626 0.000 2.218 542 K HA -0.140 4.198 4.320 0.029 0.000 0.205 542 K C -0.051 176.465 176.600 -0.140 0.000 1.046 542 K CA 2.019 58.107 56.287 -0.333 0.000 0.933 542 K CB 0.117 32.401 32.500 -0.360 0.000 0.728 542 K HN 0.480 nan 8.250 nan 0.000 0.454 543 N N 0.617 119.332 118.700 0.025 0.000 2.321 543 N HA 0.205 4.963 4.740 0.029 0.000 0.242 543 N C -0.672 174.855 175.510 0.029 0.000 1.141 543 N CA -0.241 52.841 53.050 0.054 0.000 0.864 543 N CB 0.509 39.034 38.487 0.064 0.000 1.100 543 N HN 0.276 nan 8.380 nan 0.000 0.510 544 I N -3.862 116.713 120.570 0.008 0.000 3.002 544 I HA 0.528 4.715 4.170 0.029 0.000 0.310 544 I C -0.730 175.443 176.117 0.093 0.000 1.087 544 I CA -1.160 60.149 61.300 0.015 0.000 1.017 544 I CB 1.613 39.485 38.000 -0.213 0.000 1.226 544 I HN -0.259 nan 8.210 nan 0.000 0.443 545 I N 4.080 124.788 120.570 0.231 0.000 2.421 545 I HA 0.169 4.356 4.170 0.029 0.000 0.291 545 I C -0.063 176.171 176.117 0.195 0.000 1.089 545 I CA 0.201 61.589 61.300 0.148 0.000 1.354 545 I CB -0.470 37.573 38.000 0.072 0.000 1.413 545 I HN 0.617 nan 8.210 nan 0.000 0.513 546 N N 5.722 124.487 118.700 0.108 0.000 2.518 546 N HA 0.207 4.965 4.740 0.029 0.000 0.283 546 N C -0.256 175.296 175.510 0.070 0.000 1.119 546 N CA -0.675 52.441 53.050 0.111 0.000 0.983 546 N CB 2.144 40.682 38.487 0.085 0.000 1.139 546 N HN 0.359 nan 8.380 nan 0.000 0.465 547 L N 2.030 123.269 121.223 0.027 0.000 2.426 547 L HA 0.108 4.465 4.340 0.029 0.000 0.271 547 L C 0.671 177.595 176.870 0.090 0.000 1.169 547 L CA 0.558 55.347 54.840 -0.085 0.000 0.836 547 L CB 0.309 42.125 42.059 -0.404 0.000 1.112 547 L HN 0.567 nan 8.230 nan 0.000 0.465 548 L N 3.837 125.144 121.223 0.141 0.000 2.803 548 L HA 0.550 4.908 4.340 0.029 0.000 0.246 548 L C 0.795 177.899 176.870 0.390 0.000 1.100 548 L CA 0.296 55.307 54.840 0.286 0.000 0.919 548 L CB 0.313 42.464 42.059 0.153 0.000 1.285 548 L HN 0.818 nan 8.230 nan 0.000 0.522 549 G N -0.180 108.796 108.800 0.294 0.000 2.340 549 G HA2 0.670 4.648 3.960 0.029 0.000 0.299 549 G HA3 0.670 4.648 3.960 0.029 0.000 0.299 549 G C -2.209 172.797 174.900 0.177 0.000 1.291 549 G CA 0.136 45.434 45.100 0.330 0.000 0.841 549 G HN 0.081 nan 8.290 nan 0.000 0.500 550 A N -1.738 121.191 122.820 0.181 0.000 2.604 550 A HA 0.661 4.998 4.320 0.029 0.000 0.295 550 A C -1.128 176.528 177.584 0.121 0.000 1.067 550 A CA -0.241 51.870 52.037 0.124 0.000 0.683 550 A CB 1.040 20.088 19.000 0.081 0.000 1.281 550 A HN 1.745 nan 8.150 nan 0.000 0.407 551 C N 1.853 121.214 119.300 0.102 0.000 2.316 551 C HA 0.643 5.121 4.460 0.029 0.000 0.324 551 C C 1.430 176.397 174.990 -0.039 0.000 1.226 551 C CA 0.241 59.285 59.018 0.042 0.000 1.450 551 C CB 0.016 27.786 27.740 0.049 0.000 2.123 551 C HN 1.008 nan 8.230 nan 0.000 0.454 552 T N -1.592 112.947 114.554 -0.026 0.000 3.003 552 T HA 0.139 4.506 4.350 0.029 0.000 0.261 552 T C 0.257 174.926 174.700 -0.052 0.000 1.003 552 T CA 0.211 62.285 62.100 -0.043 0.000 0.917 552 T CB 0.193 69.057 68.868 -0.006 0.000 1.084 552 T HN 0.575 nan 8.240 nan 0.000 0.522 553 Q N 1.954 121.726 119.800 -0.046 0.000 2.282 553 Q HA 0.339 4.696 4.340 0.029 0.000 0.260 553 Q C -0.688 175.280 176.000 -0.053 0.000 0.964 553 Q CA -0.270 55.510 55.803 -0.038 0.000 0.880 553 Q CB 1.219 29.948 28.738 -0.015 0.000 1.286 553 Q HN 0.328 nan 8.270 nan 0.000 0.445 554 D N 1.551 121.922 120.400 -0.047 0.000 2.904 554 D HA -0.145 4.513 4.640 0.029 0.000 0.231 554 D C 0.272 176.530 176.300 -0.069 0.000 1.185 554 D CA 1.752 55.724 54.000 -0.046 0.000 0.783 554 D CB -0.848 39.935 40.800 -0.029 0.000 0.961 554 D HN 0.885 nan 8.370 nan 0.000 0.409 555 G N -0.075 108.668 108.800 -0.096 0.000 2.368 555 G HA2 0.279 4.256 3.960 0.029 0.000 0.302 555 G HA3 0.279 4.256 3.960 0.029 0.000 0.302 555 G C -2.955 171.821 174.900 -0.206 0.000 1.329 555 G CA -0.790 44.225 45.100 -0.141 0.000 0.935 555 G HN 0.105 nan 8.290 nan 0.000 0.590 556 P HA 0.414 nan 4.420 nan 0.000 0.269 556 P C -0.176 176.849 177.300 -0.458 0.000 1.209 556 P CA -0.419 62.509 63.100 -0.286 0.000 0.776 556 P CB 1.112 32.689 31.700 -0.204 0.000 0.876 557 L N 4.052 125.135 121.223 -0.234 0.000 2.410 557 L HA 0.171 4.528 4.340 0.029 0.000 0.273 557 L C -0.972 175.862 176.870 -0.059 0.000 1.144 557 L CA 0.069 54.810 54.840 -0.164 0.000 0.863 557 L CB -1.003 41.021 42.059 -0.059 0.000 1.140 557 L HN 0.165 nan 8.230 nan 0.000 0.463 558 Y N 4.305 124.601 120.300 -0.007 0.000 2.393 558 Y HA 0.558 5.125 4.550 0.027 0.000 0.341 558 Y C -0.183 175.707 175.900 -0.017 0.000 0.988 558 Y CA -1.343 56.751 58.100 -0.010 0.000 1.078 558 Y CB 1.941 40.399 38.460 -0.003 0.000 1.203 558 Y HN 0.272 nan 8.280 nan 0.000 0.453 559 V N 5.799 125.792 119.914 0.133 0.000 2.326 559 V HA 0.384 4.521 4.120 0.029 0.000 0.281 559 V C -0.127 175.978 176.094 0.018 0.000 1.015 559 V CA -0.766 61.554 62.300 0.034 0.000 0.823 559 V CB 0.848 32.657 31.823 -0.024 0.000 1.009 559 V HN 0.553 nan 8.190 nan 0.000 0.436 560 I N 6.459 127.046 120.570 0.028 0.000 2.325 560 I HA 0.543 4.731 4.170 0.029 0.000 0.291 560 I C 0.116 176.238 176.117 0.009 0.000 1.019 560 I CA -0.331 60.982 61.300 0.022 0.000 1.302 560 I CB 1.353 39.387 38.000 0.056 0.000 1.401 560 I HN 0.533 nan 8.210 nan 0.000 0.485 561 V N 1.820 121.731 119.914 -0.004 0.000 3.158 561 V HA 0.549 4.687 4.120 0.029 0.000 0.311 561 V C -0.262 175.847 176.094 0.024 0.000 1.181 561 V CA -1.028 61.271 62.300 -0.002 0.000 1.054 561 V CB 1.712 33.508 31.823 -0.044 0.000 1.085 561 V HN 0.673 nan 8.190 nan 0.000 0.446 562 E N 0.908 121.127 120.200 0.031 0.000 2.413 562 E HA 0.175 4.543 4.350 0.029 0.000 0.263 562 E C -1.408 175.233 176.600 0.069 0.000 1.015 562 E CA 0.017 56.447 56.400 0.050 0.000 0.916 562 E CB 0.649 30.366 29.700 0.028 0.000 0.947 562 E HN 0.686 nan 8.360 nan 0.000 0.440 563 Y N 1.518 121.791 120.300 -0.044 0.000 2.308 563 Y HA 0.413 4.980 4.550 0.028 0.000 0.329 563 Y C -0.716 175.153 175.900 -0.050 0.000 1.111 563 Y CA -1.353 56.715 58.100 -0.053 0.000 1.179 563 Y CB 1.040 39.477 38.460 -0.038 0.000 1.201 563 Y HN 0.426 nan 8.280 nan 0.000 0.483 564 A N 4.350 126.839 122.820 -0.552 0.000 2.536 564 A HA 0.394 4.731 4.320 0.029 0.000 0.329 564 A C 0.726 177.860 177.584 -0.751 0.000 1.321 564 A CA -0.021 51.691 52.037 -0.541 0.000 0.804 564 A CB -0.377 18.464 19.000 -0.264 0.000 1.126 564 A HN 0.948 nan 8.150 nan 0.000 0.480 565 S N 1.604 116.716 115.700 -0.980 0.000 2.469 565 S HA -0.113 4.375 4.470 0.029 0.000 0.238 565 S C 1.082 175.582 174.600 -0.167 0.000 0.998 565 S CA 1.282 59.140 58.200 -0.570 0.000 0.957 565 S CB -0.229 62.789 63.200 -0.304 0.000 0.764 565 S HN 0.647 nan 8.310 nan 0.000 0.514 566 K N 1.303 121.624 120.400 -0.132 0.000 2.397 566 K HA 0.378 4.716 4.320 0.029 0.000 0.202 566 K C 1.059 177.688 176.600 0.047 0.000 1.022 566 K CA 0.229 56.522 56.287 0.010 0.000 1.141 566 K CB 0.324 32.870 32.500 0.077 0.000 0.857 566 K HN 0.503 nan 8.250 nan 0.000 0.514 567 G N 2.553 111.351 108.800 -0.004 0.000 2.693 567 G HA2 -0.305 3.672 3.960 0.029 0.000 0.226 567 G HA3 -0.305 3.672 3.960 0.029 0.000 0.226 567 G C -0.564 174.368 174.900 0.054 0.000 1.354 567 G CA -0.329 44.801 45.100 0.049 0.000 0.873 567 G HN 0.526 nan 8.290 nan 0.000 0.562 568 N N -0.558 118.209 118.700 0.111 0.000 2.467 568 N HA 0.430 5.188 4.740 0.029 0.000 0.262 568 N C 1.338 176.911 175.510 0.105 0.000 1.234 568 N CA 0.061 53.183 53.050 0.120 0.000 0.952 568 N CB 0.984 39.573 38.487 0.170 0.000 1.158 568 N HN 1.069 nan 8.380 nan 0.000 0.463 569 L N 0.519 121.789 121.223 0.079 0.000 2.083 569 L HA -0.035 4.322 4.340 0.029 0.000 0.209 569 L C 2.383 179.341 176.870 0.148 0.000 1.083 569 L CA 1.595 56.489 54.840 0.091 0.000 0.752 569 L CB -0.705 41.380 42.059 0.043 0.000 0.899 569 L HN 0.773 nan 8.230 nan 0.000 0.433 570 R N -0.123 120.448 120.500 0.119 0.000 2.080 570 R HA -0.206 4.151 4.340 0.029 0.000 0.236 570 R C 2.134 178.498 176.300 0.106 0.000 1.137 570 R CA 2.219 58.386 56.100 0.113 0.000 0.943 570 R CB -0.296 30.068 30.300 0.107 0.000 0.846 570 R HN 0.560 nan 8.270 nan 0.000 0.431 571 E N -0.771 119.495 120.200 0.110 0.000 2.051 571 E HA -0.250 4.118 4.350 0.029 0.000 0.192 571 E C 1.869 178.534 176.600 0.107 0.000 0.991 571 E CA 1.613 58.071 56.400 0.095 0.000 0.799 571 E CB -0.405 29.352 29.700 0.096 0.000 0.748 571 E HN 0.407 nan 8.360 nan 0.000 0.449 572 Y N 1.592 121.899 120.300 0.012 0.000 2.114 572 Y HA -0.290 4.279 4.550 0.031 0.000 0.282 572 Y C 1.984 177.879 175.900 -0.008 0.000 1.165 572 Y CA 1.670 59.770 58.100 0.000 0.000 1.148 572 Y CB -0.198 38.260 38.460 -0.003 0.000 0.972 572 Y HN -0.044 nan 8.280 nan 0.000 0.504 573 L N -0.149 121.123 121.223 0.082 0.000 2.056 573 L HA -0.240 4.117 4.340 0.029 0.000 0.207 573 L C 2.614 179.441 176.870 -0.072 0.000 1.078 573 L CA 1.580 56.399 54.840 -0.035 0.000 0.749 573 L CB -0.694 41.382 42.059 0.027 0.000 0.901 573 L HN 0.297 nan 8.230 nan 0.000 0.433 574 Q N -0.178 119.608 119.800 -0.023 0.000 2.096 574 Q HA -0.214 4.143 4.340 0.029 0.000 0.204 574 Q C 2.344 178.316 176.000 -0.048 0.000 0.982 574 Q CA 1.699 57.487 55.803 -0.025 0.000 0.850 574 Q CB -0.277 28.465 28.738 0.008 0.000 0.901 574 Q HN 0.568 nan 8.270 nan 0.000 0.422 575 A N 0.748 123.531 122.820 -0.062 0.000 2.121 575 A HA -0.107 4.230 4.320 0.029 0.000 0.218 575 A C 1.627 179.144 177.584 -0.111 0.000 1.154 575 A CA 0.830 52.823 52.037 -0.073 0.000 0.679 575 A CB -0.101 18.860 19.000 -0.065 0.000 0.795 575 A HN 0.164 nan 8.150 nan 0.000 0.458 576 R N -0.507 119.896 120.500 -0.162 0.000 2.388 576 R HA 0.168 4.526 4.340 0.029 0.000 0.247 576 R C 0.106 176.339 176.300 -0.112 0.000 0.931 576 R CA -0.251 55.746 56.100 -0.172 0.000 1.082 576 R CB 0.176 30.304 30.300 -0.287 0.000 1.135 576 R HN 0.394 nan 8.270 nan 0.000 0.525 577 R N 1.256 121.706 120.500 -0.084 0.000 2.679 577 R HA 0.135 4.493 4.340 0.029 0.000 0.269 577 R C -2.270 174.000 176.300 -0.050 0.000 1.076 577 R CA -1.617 54.446 56.100 -0.062 0.000 1.160 577 R CB 0.023 30.293 30.300 -0.049 0.000 1.054 577 R HN -0.128 nan 8.270 nan 0.000 0.507 578 P HA 0.062 nan 4.420 nan 0.000 0.268 578 P C -2.055 175.228 177.300 -0.028 0.000 1.204 578 P CA -0.755 62.325 63.100 -0.033 0.000 0.768 578 P CB 0.098 31.781 31.700 -0.028 0.000 0.842 593 E N 3.382 123.546 120.200 -0.060 0.000 3.197 593 E HA -0.098 4.269 4.350 0.029 0.000 0.251 593 E C -0.218 176.338 176.600 -0.075 0.000 0.912 593 E CA 0.859 57.227 56.400 -0.054 0.000 0.960 593 E CB -0.021 29.656 29.700 -0.038 0.000 0.897 593 E HN 0.168 nan 8.360 nan 0.000 0.550 594 Q N 1.689 121.454 119.800 -0.059 0.000 2.479 594 Q HA 0.133 4.490 4.340 0.029 0.000 0.267 594 Q C 0.011 175.979 176.000 -0.053 0.000 1.071 594 Q CA 0.183 55.949 55.803 -0.062 0.000 0.935 594 Q CB 0.515 29.228 28.738 -0.042 0.000 1.295 594 Q HN 0.413 nan 8.270 nan 0.000 0.476 595 L N 1.299 122.490 121.223 -0.053 0.000 2.309 595 L HA 0.310 4.668 4.340 0.029 0.000 0.282 595 L C 0.335 177.204 176.870 -0.002 0.000 1.036 595 L CA -0.628 54.196 54.840 -0.027 0.000 0.806 595 L CB 1.502 43.542 42.059 -0.032 0.000 1.220 595 L HN 0.689 nan 8.230 nan 0.000 0.429 596 S N 1.218 116.926 115.700 0.014 0.000 2.600 596 S HA 0.118 4.605 4.470 0.029 0.000 0.265 596 S C 1.130 175.756 174.600 0.044 0.000 1.325 596 S CA -0.407 57.806 58.200 0.023 0.000 1.002 596 S CB 1.458 64.671 63.200 0.021 0.000 0.921 596 S HN 0.599 nan 8.310 nan 0.000 0.554 597 S N 0.795 116.525 115.700 0.051 0.000 2.383 597 S HA -0.108 4.379 4.470 0.029 0.000 0.229 597 S C 1.803 176.464 174.600 0.101 0.000 1.030 597 S CA 1.443 59.695 58.200 0.086 0.000 1.002 597 S CB -0.491 62.743 63.200 0.058 0.000 0.829 597 S HN 0.803 nan 8.310 nan 0.000 0.467 598 K N 0.746 121.185 120.400 0.064 0.000 2.097 598 K HA -0.117 4.220 4.320 0.029 0.000 0.205 598 K C 1.291 177.931 176.600 0.067 0.000 1.050 598 K CA 1.453 57.775 56.287 0.058 0.000 0.938 598 K CB -0.087 32.430 32.500 0.030 0.000 0.718 598 K HN 0.218 nan 8.250 nan 0.000 0.442 599 D N 0.947 121.385 120.400 0.063 0.000 2.144 599 D HA -0.158 4.500 4.640 0.029 0.000 0.199 599 D C 1.958 178.304 176.300 0.077 0.000 0.984 599 D CA 0.958 55.000 54.000 0.070 0.000 0.834 599 D CB -0.056 40.785 40.800 0.069 0.000 0.955 599 D HN 0.248 nan 8.370 nan 0.000 0.465 600 L N 0.342 121.608 121.223 0.072 0.000 2.056 600 L HA -0.112 4.245 4.340 0.029 0.000 0.207 600 L C 2.537 179.436 176.870 0.048 0.000 1.078 600 L CA 0.525 55.368 54.840 0.005 0.000 0.749 600 L CB -0.274 41.777 42.059 -0.013 0.000 0.901 600 L HN -0.077 nan 8.230 nan 0.000 0.433 601 V N -1.121 118.912 119.914 0.197 0.000 2.427 601 V HA -0.254 3.883 4.120 0.029 0.000 0.248 601 V C 2.684 178.895 176.094 0.195 0.000 1.051 601 V CA 1.863 64.319 62.300 0.259 0.000 1.048 601 V CB -0.335 31.616 31.823 0.215 0.000 0.666 601 V HN 0.483 nan 8.190 nan 0.000 0.456 602 S N -1.187 114.595 115.700 0.136 0.000 2.383 602 S HA -0.264 4.224 4.470 0.029 0.000 0.229 602 S C 2.079 176.792 174.600 0.189 0.000 1.030 602 S CA 2.050 60.335 58.200 0.143 0.000 1.002 602 S CB -0.616 62.635 63.200 0.085 0.000 0.829 602 S HN 0.633 nan 8.310 nan 0.000 0.467 603 C N 1.259 120.631 119.300 0.121 0.000 2.432 603 C HA 0.110 4.588 4.460 0.029 0.000 0.277 603 C C 3.126 178.187 174.990 0.119 0.000 1.249 603 C CA 0.791 59.858 59.018 0.081 0.000 1.725 603 C CB -1.655 26.095 27.740 0.017 0.000 2.028 603 C HN 0.753 nan 8.230 nan 0.000 0.477 604 A N -1.157 121.748 122.820 0.142 0.000 1.902 604 A HA -0.222 4.116 4.320 0.029 0.000 0.217 604 A C 1.977 179.779 177.584 0.363 0.000 1.181 604 A CA 1.921 54.103 52.037 0.241 0.000 0.623 604 A CB -1.055 18.097 19.000 0.255 0.000 0.818 604 A HN 0.734 nan 8.150 nan 0.000 0.443 605 Y N 0.555 120.968 120.300 0.187 0.000 2.128 605 Y HA -0.272 4.298 4.550 0.033 0.000 0.284 605 Y C 2.499 178.465 175.900 0.109 0.000 1.154 605 Y CA 2.403 60.592 58.100 0.148 0.000 1.149 605 Y CB -0.490 38.033 38.460 0.106 0.000 0.976 605 Y HN 0.432 nan 8.280 nan 0.000 0.505 606 Q N -0.715 119.129 119.800 0.074 0.000 2.084 606 Q HA -0.172 4.186 4.340 0.029 0.000 0.202 606 Q C 2.314 178.274 176.000 -0.066 0.000 0.978 606 Q CA 2.031 57.807 55.803 -0.045 0.000 0.844 606 Q CB -0.272 28.503 28.738 0.061 0.000 0.898 606 Q HN 0.422 nan 8.270 nan 0.000 0.426 607 V N 0.729 120.666 119.914 0.037 0.000 2.427 607 V HA -0.231 3.907 4.120 0.029 0.000 0.248 607 V C 2.216 178.270 176.094 -0.067 0.000 1.051 607 V CA 1.668 64.005 62.300 0.061 0.000 1.048 607 V CB -0.865 31.093 31.823 0.224 0.000 0.666 607 V HN 0.376 nan 8.190 nan 0.000 0.456 608 A N -0.206 122.570 122.820 -0.073 0.000 1.972 608 A HA -0.237 4.100 4.320 0.029 0.000 0.219 608 A C 2.353 179.720 177.584 -0.362 0.000 1.169 608 A CA 1.961 53.787 52.037 -0.353 0.000 0.635 608 A CB -0.473 18.403 19.000 -0.207 0.000 0.810 608 A HN 0.477 nan 8.150 nan 0.000 0.446 609 R N -0.789 119.506 120.500 -0.342 0.000 2.073 609 R HA -0.027 4.330 4.340 0.029 0.000 0.229 609 R C 2.355 178.472 176.300 -0.305 0.000 1.120 609 R CA 1.312 57.225 56.100 -0.311 0.000 0.967 609 R CB -0.652 29.458 30.300 -0.317 0.000 0.862 609 R HN 0.479 nan 8.270 nan 0.000 0.436 610 G N 0.403 109.056 108.800 -0.244 0.000 2.446 610 G HA2 -0.264 3.713 3.960 0.029 0.000 0.217 610 G HA3 -0.264 3.713 3.960 0.029 0.000 0.217 610 G C 1.288 175.981 174.900 -0.346 0.000 1.168 610 G CA 0.789 45.735 45.100 -0.257 0.000 0.771 610 G HN 0.136 nan 8.290 nan 0.000 0.551 611 M N 0.543 119.858 119.600 -0.475 0.000 2.175 611 M HA 0.020 4.518 4.480 0.029 0.000 0.264 611 M C 2.248 178.157 176.300 -0.652 0.000 1.063 611 M CA 1.058 55.901 55.300 -0.761 0.000 1.119 611 M CB -1.005 30.630 32.600 -1.608 0.000 1.377 611 M HN 0.510 nan 8.290 nan 0.000 0.415 612 E N -0.500 119.423 120.200 -0.462 0.000 2.077 612 E HA -0.253 4.115 4.350 0.029 0.000 0.193 612 E C 2.075 178.541 176.600 -0.224 0.000 0.989 612 E CA 1.243 57.519 56.400 -0.207 0.000 0.800 612 E CB -0.232 29.392 29.700 -0.127 0.000 0.746 612 E HN 0.490 nan 8.360 nan 0.000 0.452 613 Y N 1.178 121.221 120.300 -0.428 0.000 2.145 613 Y HA -0.179 4.392 4.550 0.035 0.000 0.286 613 Y C 2.026 177.738 175.900 -0.314 0.000 1.145 613 Y CA 1.702 59.536 58.100 -0.442 0.000 1.148 613 Y CB -0.266 37.680 38.460 -0.857 0.000 0.981 613 Y HN 0.016 nan 8.280 nan 0.000 0.507 614 L N -0.235 120.806 121.223 -0.303 0.000 2.012 614 L HA -0.255 4.103 4.340 0.029 0.000 0.210 614 L C 2.790 179.538 176.870 -0.203 0.000 1.073 614 L CA 1.299 55.973 54.840 -0.277 0.000 0.748 614 L CB -1.028 40.914 42.059 -0.194 0.000 0.891 614 L HN 0.363 nan 8.230 nan 0.000 0.431 615 A N -0.033 122.692 122.820 -0.158 0.000 1.933 615 A HA -0.226 4.111 4.320 0.029 0.000 0.218 615 A C 2.509 179.945 177.584 -0.245 0.000 1.175 615 A CA 1.980 53.934 52.037 -0.140 0.000 0.628 615 A CB -0.685 18.227 19.000 -0.148 0.000 0.814 615 A HN 0.538 nan 8.150 nan 0.000 0.444 616 S N -0.820 114.713 115.700 -0.278 0.000 2.447 616 S HA -0.050 4.438 4.470 0.029 0.000 0.233 616 S C 1.353 175.796 174.600 -0.261 0.000 1.006 616 S CA 1.110 59.153 58.200 -0.261 0.000 0.957 616 S CB -0.124 62.920 63.200 -0.260 0.000 0.773 616 S HN 0.376 nan 8.310 nan 0.000 0.507 617 K N 1.095 121.293 120.400 -0.336 0.000 2.469 617 K HA 0.202 4.540 4.320 0.029 0.000 0.201 617 K C -0.033 176.511 176.600 -0.093 0.000 1.028 617 K CA -0.026 56.109 56.287 -0.252 0.000 1.170 617 K CB 0.070 32.345 32.500 -0.374 0.000 0.874 617 K HN 0.297 nan 8.250 nan 0.000 0.507 618 K N -1.237 119.151 120.400 -0.019 0.000 3.341 618 K HA -0.183 4.155 4.320 0.029 0.000 0.305 618 K C 0.111 176.796 176.600 0.143 0.000 1.270 618 K CA 0.550 56.908 56.287 0.117 0.000 0.897 618 K CB -3.085 29.454 32.500 0.066 0.000 1.264 618 K HN 0.377 nan 8.250 nan 0.000 0.468 619 C N 1.458 120.834 119.300 0.126 0.000 2.307 619 C HA 0.641 5.118 4.460 0.029 0.000 0.340 619 C C 0.716 175.801 174.990 0.158 0.000 1.275 619 C CA -0.896 58.183 59.018 0.103 0.000 1.811 619 C CB -0.346 27.432 27.740 0.063 0.000 2.372 619 C HN 0.326 nan 8.230 nan 0.000 0.531 620 I N 7.103 127.723 120.570 0.083 0.000 2.354 620 I HA 0.239 4.427 4.170 0.029 0.000 0.292 620 I C 1.367 177.568 176.117 0.140 0.000 0.989 620 I CA -0.423 60.935 61.300 0.097 0.000 1.188 620 I CB 1.067 39.054 38.000 -0.022 0.000 1.342 620 I HN 0.816 nan 8.210 nan 0.000 0.457 621 H N 7.115 126.273 119.070 0.147 0.000 2.276 621 H HA -0.014 4.564 4.556 0.037 0.000 0.301 621 H C 1.134 176.524 175.328 0.103 0.000 1.073 621 H CA 2.098 58.234 56.048 0.147 0.000 1.311 621 H CB 0.446 30.313 29.762 0.175 0.000 1.379 621 H HN 0.631 nan 8.280 nan 0.000 0.494 622 R N -1.147 119.588 120.500 0.392 0.000 3.590 622 R HA -0.179 4.179 4.340 0.029 0.000 0.463 622 R C -0.350 176.157 176.300 0.346 0.000 0.657 622 R CA 1.328 57.608 56.100 0.300 0.000 1.512 622 R CB -1.559 28.672 30.300 -0.115 0.000 2.154 622 R HN 0.360 nan 8.270 nan 0.000 0.409 623 D N 0.481 121.147 120.400 0.443 0.000 2.997 623 D HA 0.194 4.852 4.640 0.029 0.000 0.362 623 D C -1.153 175.109 176.300 -0.064 0.000 1.298 623 D CA -0.430 53.700 54.000 0.218 0.000 0.756 623 D CB 0.452 41.346 40.800 0.157 0.000 1.216 623 D HN 0.056 nan 8.370 nan 0.000 0.496 624 L N 1.605 122.735 121.223 -0.156 0.000 2.410 624 L HA 0.666 5.023 4.340 0.029 0.000 0.273 624 L C -0.453 176.405 176.870 -0.019 0.000 1.144 624 L CA 0.369 55.036 54.840 -0.288 0.000 0.863 624 L CB 0.393 42.422 42.059 -0.051 0.000 1.140 624 L HN 0.265 nan 8.230 nan 0.000 0.463 625 A N 3.845 126.609 122.820 -0.094 0.000 2.586 625 A HA 0.679 5.016 4.320 0.029 0.000 0.291 625 A C 0.432 178.007 177.584 -0.015 0.000 1.062 625 A CA -0.153 51.817 52.037 -0.112 0.000 0.666 625 A CB 0.251 18.780 19.000 -0.784 0.000 1.281 625 A HN 1.012 nan 8.150 nan 0.000 0.421 626 A N 0.480 123.356 122.820 0.093 0.000 1.978 626 A HA -0.136 4.201 4.320 0.029 0.000 0.220 626 A C 1.943 179.557 177.584 0.050 0.000 1.170 626 A CA 2.040 54.136 52.037 0.098 0.000 0.636 626 A CB -0.625 18.469 19.000 0.157 0.000 0.810 626 A HN 1.082 nan 8.150 nan 0.000 0.448 627 R N -0.904 119.579 120.500 -0.027 0.000 2.189 627 R HA -0.012 4.345 4.340 0.029 0.000 0.223 627 R C 0.315 176.642 176.300 0.045 0.000 1.092 627 R CA 1.490 57.571 56.100 -0.032 0.000 0.989 627 R CB -0.418 29.787 30.300 -0.158 0.000 0.876 627 R HN 0.309 nan 8.270 nan 0.000 0.457 628 N N 0.857 119.585 118.700 0.047 0.000 2.279 628 N HA 0.138 4.896 4.740 0.029 0.000 0.226 628 N C -1.122 174.502 175.510 0.188 0.000 1.126 628 N CA 0.059 53.222 53.050 0.187 0.000 0.846 628 N CB 1.321 39.906 38.487 0.164 0.000 1.050 628 N HN -0.022 nan 8.380 nan 0.000 0.502 629 V N 1.726 121.719 119.914 0.132 0.000 2.448 629 V HA 0.450 4.587 4.120 0.029 0.000 0.295 629 V C 0.102 176.232 176.094 0.061 0.000 1.025 629 V CA -0.698 61.655 62.300 0.089 0.000 0.859 629 V CB 2.164 34.022 31.823 0.057 0.000 0.988 629 V HN -0.008 nan 8.190 nan 0.000 0.431 630 L N 4.663 125.894 121.223 0.013 0.000 2.334 630 L HA 0.751 5.108 4.340 0.029 0.000 0.270 630 L C -0.715 176.086 176.870 -0.115 0.000 1.018 630 L CA -0.963 53.850 54.840 -0.045 0.000 0.811 630 L CB 2.203 44.207 42.059 -0.091 0.000 1.271 630 L HN 0.330 nan 8.230 nan 0.000 0.443 631 V N -0.208 119.605 119.914 -0.168 0.000 2.487 631 V HA 0.399 4.536 4.120 0.029 0.000 0.298 631 V C 0.335 176.299 176.094 -0.217 0.000 1.028 631 V CA -0.686 61.461 62.300 -0.256 0.000 0.860 631 V CB 1.717 33.261 31.823 -0.466 0.000 0.991 631 V HN 0.932 nan 8.190 nan 0.000 0.427 632 T N 0.515 114.953 114.554 -0.193 0.000 2.770 632 T HA 0.250 4.617 4.350 0.029 0.000 0.281 632 T C 1.025 175.639 174.700 -0.143 0.000 0.981 632 T CA 0.029 62.017 62.100 -0.186 0.000 0.955 632 T CB 1.046 69.833 68.868 -0.136 0.000 1.060 632 T HN 0.595 nan 8.240 nan 0.000 0.531 633 E N 0.263 120.387 120.200 -0.127 0.000 2.153 633 E HA -0.119 4.249 4.350 0.029 0.000 0.194 633 E C 0.851 177.436 176.600 -0.026 0.000 0.988 633 E CA 1.307 57.671 56.400 -0.060 0.000 0.811 633 E CB -0.477 29.204 29.700 -0.032 0.000 0.746 633 E HN 0.650 nan 8.360 nan 0.000 0.466 634 D N 0.545 120.923 120.400 -0.036 0.000 2.460 634 D HA 0.055 4.713 4.640 0.029 0.000 0.229 634 D C -0.323 175.962 176.300 -0.024 0.000 1.170 634 D CA -0.043 53.946 54.000 -0.019 0.000 0.827 634 D CB -0.174 40.615 40.800 -0.018 0.000 0.973 634 D HN 0.124 nan 8.370 nan 0.000 0.496 635 N N -0.144 118.530 118.700 -0.043 0.000 2.725 635 N HA -0.154 4.603 4.740 0.029 0.000 0.249 635 N C -0.423 175.026 175.510 -0.101 0.000 1.103 635 N CA 0.338 53.342 53.050 -0.076 0.000 0.707 635 N CB -1.587 36.913 38.487 0.021 0.000 1.043 635 N HN 0.150 nan 8.380 nan 0.000 0.553 636 V N 1.412 121.266 119.914 -0.099 0.000 2.498 636 V HA 0.276 4.414 4.120 0.029 0.000 0.279 636 V C 0.954 176.980 176.094 -0.113 0.000 1.048 636 V CA -0.310 61.941 62.300 -0.081 0.000 0.967 636 V CB 1.484 33.267 31.823 -0.067 0.000 0.988 636 V HN 0.094 nan 8.190 nan 0.000 0.473 637 M N 5.118 124.665 119.600 -0.088 0.000 2.180 637 M HA 0.471 4.969 4.480 0.029 0.000 0.358 637 M C -0.323 175.949 176.300 -0.047 0.000 1.233 637 M CA -0.004 55.244 55.300 -0.086 0.000 1.114 637 M CB 0.671 33.240 32.600 -0.053 0.000 1.594 637 M HN 0.535 nan 8.290 nan 0.000 0.467 638 K N 3.450 123.828 120.400 -0.037 0.000 2.507 638 K HA 0.569 4.906 4.320 0.029 0.000 0.252 638 K C -1.001 175.630 176.600 0.050 0.000 0.943 638 K CA -0.614 55.673 56.287 -0.000 0.000 0.808 638 K CB 2.311 34.801 32.500 -0.017 0.000 1.142 638 K HN 0.579 nan 8.250 nan 0.000 0.426 639 I N 2.723 123.350 120.570 0.094 0.000 2.496 639 I HA 0.115 4.303 4.170 0.029 0.000 0.285 639 I C 0.384 176.702 176.117 0.335 0.000 1.080 639 I CA 0.168 61.584 61.300 0.194 0.000 1.404 639 I CB 1.051 39.157 38.000 0.177 0.000 1.403 639 I HN 0.616 nan 8.210 nan 0.000 0.539 640 A N 3.743 126.751 122.820 0.314 0.000 2.330 640 A HA 0.570 4.908 4.320 0.029 0.000 0.329 640 A C 0.087 177.812 177.584 0.235 0.000 1.135 640 A CA -0.456 51.710 52.037 0.215 0.000 0.817 640 A CB 0.679 19.735 19.000 0.093 0.000 1.269 640 A HN 0.788 nan 8.150 nan 0.000 0.469 641 D N -1.058 119.300 120.400 -0.071 0.000 2.837 641 D HA -0.205 4.453 4.640 0.029 0.000 0.230 641 D C 0.221 176.287 176.300 -0.390 0.000 1.152 641 D CA 1.851 55.751 54.000 -0.167 0.000 0.736 641 D CB -1.755 39.102 40.800 0.096 0.000 1.084 641 D HN 0.653 nan 8.370 nan 0.000 0.429 642 F N -2.294 117.496 119.950 -0.266 0.000 2.710 642 F HA 0.358 4.885 4.527 0.001 0.000 0.298 642 F C 1.890 177.524 175.800 -0.277 0.000 1.137 642 F CA 0.400 58.120 58.000 -0.467 0.000 1.444 642 F CB -0.065 38.839 39.000 -0.159 0.000 1.111 642 F HN 0.033 nan 8.300 nan 0.000 0.580 643 G N 1.032 109.556 108.800 -0.460 0.000 3.774 643 G HA2 0.331 4.309 3.960 0.029 0.000 0.287 643 G HA3 0.331 4.309 3.960 0.029 0.000 0.287 643 G C -0.427 174.348 174.900 -0.208 0.000 1.030 643 G CA -0.217 44.746 45.100 -0.228 0.000 0.824 643 G HN 0.167 nan 8.290 nan 0.000 0.518 644 L N 2.091 123.183 121.223 -0.218 0.000 2.456 644 L HA 0.601 4.959 4.340 0.029 0.000 0.272 644 L C 0.764 177.568 176.870 -0.110 0.000 1.189 644 L CA -0.229 54.521 54.840 -0.149 0.000 0.846 644 L CB 0.950 42.934 42.059 -0.124 0.000 1.111 644 L HN 0.147 nan 8.230 nan 0.000 0.475 645 A N 5.840 128.610 122.820 -0.083 0.000 2.363 645 A HA 0.749 5.086 4.320 0.029 0.000 0.270 645 A C -0.454 177.095 177.584 -0.058 0.000 1.121 645 A CA -0.427 51.571 52.037 -0.065 0.000 0.800 645 A CB 0.189 19.160 19.000 -0.049 0.000 1.052 645 A HN 0.785 nan 8.150 nan 0.000 0.493 646 R N 1.546 122.008 120.500 -0.063 0.000 2.561 646 R HA 0.438 4.795 4.340 0.029 0.000 0.266 646 R C -1.958 174.306 176.300 -0.059 0.000 1.091 646 R CA -0.788 55.278 56.100 -0.057 0.000 0.927 646 R CB 1.213 31.465 30.300 -0.080 0.000 1.240 646 R HN 0.438 nan 8.270 nan 0.000 0.449 647 D N 3.941 124.323 120.400 -0.030 0.000 2.428 647 D HA 0.142 4.800 4.640 0.029 0.000 0.221 647 D C 1.151 177.426 176.300 -0.042 0.000 1.123 647 D CA -0.944 53.030 54.000 -0.043 0.000 0.869 647 D CB 0.972 41.746 40.800 -0.044 0.000 1.032 647 D HN 0.687 nan 8.370 nan 0.000 0.506 648 I N 1.147 121.682 120.570 -0.058 0.000 2.700 648 I HA -0.136 4.051 4.170 0.029 0.000 0.261 648 I C 1.059 177.107 176.117 -0.114 0.000 1.219 648 I CA 1.078 62.337 61.300 -0.068 0.000 1.463 648 I CB -0.412 37.533 38.000 -0.092 0.000 1.092 648 I HN 0.238 nan 8.210 nan 0.000 0.452 649 H N -0.244 118.752 119.070 -0.123 0.000 2.555 649 H HA 0.137 4.709 4.556 0.027 0.000 0.269 649 H C 0.457 175.740 175.328 -0.074 0.000 0.988 649 H CA 0.989 56.949 56.048 -0.146 0.000 1.178 649 H CB -0.160 29.461 29.762 -0.235 0.000 1.373 649 H HN 0.579 nan 8.280 nan 0.000 0.588 650 H N -0.729 118.370 119.070 0.048 0.000 2.492 650 H HA 0.239 4.813 4.556 0.031 0.000 0.264 650 H C -0.333 174.982 175.328 -0.022 0.000 1.150 650 H CA -0.454 55.598 56.048 0.007 0.000 0.962 650 H CB 0.503 30.278 29.762 0.022 0.000 1.766 650 H HN 0.116 nan 8.280 nan 0.000 0.589 651 I N 1.158 121.754 120.570 0.043 0.000 2.575 651 I HA -0.027 4.161 4.170 0.029 0.000 0.285 651 I C 0.355 176.445 176.117 -0.045 0.000 1.085 651 I CA -0.088 61.227 61.300 0.025 0.000 1.403 651 I CB 0.716 38.767 38.000 0.084 0.000 1.409 651 I HN 0.210 nan 8.210 nan 0.000 0.557 652 D N 4.996 125.428 120.400 0.054 0.000 2.428 652 D HA 0.112 4.769 4.640 0.029 0.000 0.221 652 D C 0.496 176.917 176.300 0.202 0.000 1.123 652 D CA -0.252 53.807 54.000 0.098 0.000 0.869 652 D CB 0.526 41.395 40.800 0.115 0.000 1.032 652 D HN 0.285 nan 8.370 nan 0.000 0.506 653 Y N 2.485 122.833 120.300 0.079 0.000 2.483 653 Y HA -0.137 4.430 4.550 0.028 0.000 0.291 653 Y C 1.056 176.789 175.900 -0.278 0.000 1.143 653 Y CA 0.696 58.733 58.100 -0.105 0.000 1.289 653 Y CB -0.505 37.854 38.460 -0.168 0.000 0.983 653 Y HN 0.568 nan 8.280 nan 0.000 0.556 654 Y N -0.742 119.662 120.300 0.173 0.000 2.478 654 Y HA 0.139 4.707 4.550 0.030 0.000 0.261 654 Y C 1.268 177.208 175.900 0.067 0.000 1.127 654 Y CA -0.410 57.742 58.100 0.087 0.000 1.288 654 Y CB 0.112 38.607 38.460 0.060 0.000 1.084 654 Y HN -0.270 nan 8.280 nan 0.000 0.530 655 K N 2.034 122.548 120.400 0.189 0.000 2.382 655 K HA 0.098 4.436 4.320 0.029 0.000 0.275 655 K C -0.272 176.381 176.600 0.088 0.000 1.009 655 K CA 0.172 56.531 56.287 0.121 0.000 0.970 655 K CB 0.544 33.102 32.500 0.096 0.000 0.934 655 K HN 0.128 nan 8.250 nan 0.000 0.479 656 K N 0.904 121.344 120.400 0.067 0.000 2.185 656 K HA 0.203 4.541 4.320 0.029 0.000 0.240 656 K C -0.047 176.565 176.600 0.021 0.000 0.983 656 K CA -0.753 55.565 56.287 0.052 0.000 0.873 656 K CB 1.436 33.969 32.500 0.055 0.000 1.118 656 K HN 0.645 nan 8.250 nan 0.000 0.441 657 T N -2.363 112.193 114.554 0.004 0.000 2.868 657 T HA -0.027 4.340 4.350 0.029 0.000 0.292 657 T C 1.402 176.090 174.700 -0.020 0.000 1.028 657 T CA -0.362 61.715 62.100 -0.038 0.000 1.059 657 T CB 1.335 70.159 68.868 -0.074 0.000 0.991 657 T HN 0.669 nan 8.240 nan 0.000 0.531 658 T N 0.662 115.193 114.554 -0.038 0.000 2.803 658 T HA -0.216 4.151 4.350 0.029 0.000 0.269 658 T C 1.737 176.436 174.700 -0.001 0.000 1.052 658 T CA 1.930 64.019 62.100 -0.018 0.000 1.136 658 T CB -0.894 67.957 68.868 -0.028 0.000 0.864 658 T HN 0.769 nan 8.240 nan 0.000 0.467 659 N N 0.263 118.962 118.700 -0.002 0.000 2.573 659 N HA 0.084 4.841 4.740 0.029 0.000 0.187 659 N C 1.312 176.846 175.510 0.040 0.000 1.107 659 N CA 1.406 54.468 53.050 0.020 0.000 0.918 659 N CB -0.555 37.946 38.487 0.022 0.000 0.966 659 N HN 0.635 nan 8.380 nan 0.000 0.448 660 G N -0.720 108.104 108.800 0.040 0.000 2.176 660 G HA2 -0.261 3.717 3.960 0.029 0.000 0.232 660 G HA3 -0.261 3.717 3.960 0.029 0.000 0.232 660 G C 0.151 175.097 174.900 0.077 0.000 0.986 660 G CA 0.135 45.267 45.100 0.054 0.000 0.643 660 G HN 0.452 nan 8.290 nan 0.000 0.522 661 R N -0.805 119.754 120.500 0.098 0.000 2.608 661 R HA 0.793 5.151 4.340 0.029 0.000 0.255 661 R C -0.076 176.314 176.300 0.150 0.000 1.086 661 R CA -0.751 55.444 56.100 0.159 0.000 1.125 661 R CB 0.799 31.262 30.300 0.272 0.000 1.193 661 R HN 0.144 nan 8.270 nan 0.000 0.553 662 L N 2.190 123.542 121.223 0.215 0.000 2.294 662 L HA 0.299 4.657 4.340 0.029 0.000 0.283 662 L C -1.761 175.283 176.870 0.289 0.000 1.015 662 L CA -1.923 53.018 54.840 0.169 0.000 0.831 662 L CB 1.920 44.024 42.059 0.074 0.000 1.217 662 L HN 0.327 nan 8.230 nan 0.000 0.420 663 P HA -0.202 nan 4.420 nan 0.000 0.218 663 P C 1.663 179.132 177.300 0.281 0.000 1.146 663 P CA 1.000 64.209 63.100 0.183 0.000 0.820 663 P CB 0.021 31.751 31.700 0.050 0.000 0.778 664 V N -2.247 117.731 119.914 0.107 0.000 2.828 664 V HA -0.195 3.942 4.120 0.029 0.000 0.260 664 V C 1.743 177.852 176.094 0.025 0.000 1.101 664 V CA 1.539 63.808 62.300 -0.052 0.000 1.123 664 V CB -1.506 30.131 31.823 -0.311 0.000 0.704 664 V HN 0.101 nan 8.190 nan 0.000 0.493 665 K N -0.878 119.631 120.400 0.182 0.000 2.486 665 K HA 0.045 4.383 4.320 0.029 0.000 0.194 665 K C 1.527 178.120 176.600 -0.013 0.000 1.033 665 K CA 1.003 57.318 56.287 0.047 0.000 1.004 665 K CB -0.082 32.373 32.500 -0.076 0.000 0.798 665 K HN 0.658 nan 8.250 nan 0.000 0.495 666 W N 0.294 121.654 121.300 0.101 0.000 3.127 666 W HA 0.259 4.937 4.660 0.031 0.000 0.344 666 W C 0.079 176.733 176.519 0.225 0.000 1.151 666 W CA -0.421 57.039 57.345 0.192 0.000 1.765 666 W CB 0.317 29.876 29.460 0.165 0.000 1.085 666 W HN -0.017 nan 8.180 nan 0.000 0.596 667 M N 0.711 120.450 119.600 0.233 0.000 2.216 667 M HA 0.389 4.886 4.480 0.029 0.000 0.356 667 M C 0.609 176.632 176.300 -0.461 0.000 1.205 667 M CA -0.236 55.041 55.300 -0.037 0.000 1.122 667 M CB 1.238 33.745 32.600 -0.155 0.000 1.571 667 M HN -0.270 nan 8.290 nan 0.000 0.464 668 A N 4.344 126.739 122.820 -0.708 0.000 2.425 668 A HA 0.304 4.642 4.320 0.029 0.000 0.242 668 A C -1.812 175.181 177.584 -0.984 0.000 1.077 668 A CA -1.217 50.005 52.037 -1.359 0.000 0.781 668 A CB -0.397 18.145 19.000 -0.763 0.000 1.020 668 A HN 0.617 nan 8.150 nan 0.000 0.494 669 P HA -0.220 nan 4.420 nan 0.000 0.215 669 P C 1.394 178.426 177.300 -0.447 0.000 1.153 669 P CA 1.702 64.412 63.100 -0.649 0.000 0.853 669 P CB 0.017 31.552 31.700 -0.275 0.000 0.788 670 E N 0.336 120.333 120.200 -0.339 0.000 2.153 670 E HA -0.184 4.183 4.350 0.029 0.000 0.194 670 E C 1.821 178.223 176.600 -0.329 0.000 0.988 670 E CA 1.822 58.086 56.400 -0.227 0.000 0.811 670 E CB -1.099 28.504 29.700 -0.161 0.000 0.746 670 E HN 0.171 nan 8.360 nan 0.000 0.466 671 A N 1.264 123.780 122.820 -0.507 0.000 1.898 671 A HA 0.004 4.342 4.320 0.029 0.000 0.214 671 A C 2.236 179.492 177.584 -0.546 0.000 1.183 671 A CA 1.053 52.647 52.037 -0.738 0.000 0.622 671 A CB -0.519 17.865 19.000 -1.027 0.000 0.824 671 A HN 0.267 nan 8.150 nan 0.000 0.444 672 L N -1.747 119.124 121.223 -0.588 0.000 2.072 672 L HA 0.034 4.391 4.340 0.029 0.000 0.205 672 L C 1.970 178.526 176.870 -0.523 0.000 1.079 672 L CA 1.917 56.369 54.840 -0.648 0.000 0.752 672 L CB -0.458 41.001 42.059 -0.999 0.000 0.906 672 L HN 0.352 nan 8.230 nan 0.000 0.436 673 F N -0.910 118.888 119.950 -0.252 0.000 2.317 673 F HA 0.088 4.633 4.527 0.031 0.000 0.290 673 F C 1.847 177.558 175.800 -0.148 0.000 1.075 673 F CA 0.453 58.313 58.000 -0.233 0.000 1.380 673 F CB -0.458 38.385 39.000 -0.263 0.000 1.093 673 F HN 0.074 nan 8.300 nan 0.000 0.524 674 D N -0.227 120.183 120.400 0.017 0.000 2.398 674 D HA 0.124 4.781 4.640 0.029 0.000 0.210 674 D C 0.349 176.619 176.300 -0.050 0.000 1.094 674 D CA 0.047 54.041 54.000 -0.010 0.000 0.839 674 D CB 0.133 40.926 40.800 -0.011 0.000 0.963 674 D HN 0.107 nan 8.370 nan 0.000 0.506 675 R N 0.277 120.718 120.500 -0.098 0.000 3.516 675 R HA -0.181 4.177 4.340 0.029 0.000 0.271 675 R C -0.418 175.855 176.300 -0.045 0.000 1.098 675 R CA 0.402 56.450 56.100 -0.086 0.000 0.732 675 R CB -2.167 28.043 30.300 -0.150 0.000 1.152 675 R HN 0.256 nan 8.270 nan 0.000 0.455 676 I N 1.238 121.715 120.570 -0.155 0.000 2.330 676 I HA 0.209 4.397 4.170 0.029 0.000 0.286 676 I C -0.048 175.959 176.117 -0.183 0.000 1.025 676 I CA -0.556 60.697 61.300 -0.078 0.000 1.197 676 I CB 0.524 38.486 38.000 -0.064 0.000 1.358 676 I HN -0.052 nan 8.210 nan 0.000 0.467 677 Y N 4.743 125.026 120.300 -0.029 0.000 2.330 677 Y HA 0.575 5.145 4.550 0.033 0.000 0.336 677 Y C 0.805 176.684 175.900 -0.035 0.000 1.036 677 Y CA -0.484 57.604 58.100 -0.019 0.000 1.125 677 Y CB 1.726 40.181 38.460 -0.007 0.000 1.194 677 Y HN 0.550 nan 8.280 nan 0.000 0.469 678 T N -2.600 112.014 114.554 0.101 0.000 2.812 678 T HA 0.261 4.629 4.350 0.029 0.000 0.294 678 T C 0.502 175.216 174.700 0.023 0.000 1.159 678 T CA -0.837 61.265 62.100 0.002 0.000 1.008 678 T CB 1.156 70.041 68.868 0.028 0.000 1.289 678 T HN 0.631 nan 8.240 nan 0.000 0.514 679 H N 0.139 119.293 119.070 0.139 0.000 2.387 679 H HA -0.068 4.500 4.556 0.019 0.000 0.299 679 H C 2.077 177.474 175.328 0.115 0.000 1.099 679 H CA 2.061 58.208 56.048 0.165 0.000 1.315 679 H CB -0.105 29.732 29.762 0.124 0.000 1.380 679 H HN 0.604 nan 8.280 nan 0.000 0.513 680 Q N 0.372 120.278 119.800 0.176 0.000 2.170 680 Q HA -0.105 4.252 4.340 0.029 0.000 0.203 680 Q C 2.585 178.684 176.000 0.165 0.000 0.976 680 Q CA 1.818 57.690 55.803 0.115 0.000 0.858 680 Q CB 0.023 28.819 28.738 0.097 0.000 0.907 680 Q HN 0.496 nan 8.270 nan 0.000 0.433 681 S N -0.048 115.744 115.700 0.153 0.000 2.414 681 S HA -0.108 4.380 4.470 0.029 0.000 0.227 681 S C 1.327 176.107 174.600 0.301 0.000 1.022 681 S CA 0.942 59.235 58.200 0.154 0.000 0.958 681 S CB -0.132 63.060 63.200 -0.012 0.000 0.797 681 S HN 0.179 nan 8.310 nan 0.000 0.493 682 D N 1.705 122.309 120.400 0.339 0.000 2.149 682 D HA -0.036 4.621 4.640 0.029 0.000 0.198 682 D C 2.004 178.621 176.300 0.527 0.000 0.990 682 D CA 0.842 55.123 54.000 0.469 0.000 0.839 682 D CB -0.459 40.684 40.800 0.572 0.000 0.948 682 D HN 0.316 nan 8.370 nan 0.000 0.460 683 V N 0.721 120.793 119.914 0.262 0.000 2.427 683 V HA -0.181 3.956 4.120 0.029 0.000 0.248 683 V C 2.106 178.402 176.094 0.337 0.000 1.051 683 V CA 1.121 63.443 62.300 0.037 0.000 1.048 683 V CB -0.383 31.271 31.823 -0.280 0.000 0.666 683 V HN 0.408 nan 8.190 nan 0.000 0.456 684 W N 1.001 122.438 121.300 0.229 0.000 2.358 684 W HA -0.175 4.502 4.660 0.027 0.000 0.303 684 W C 2.430 179.212 176.519 0.437 0.000 1.208 684 W CA 1.919 59.475 57.345 0.350 0.000 1.274 684 W CB -0.579 29.037 29.460 0.259 0.000 1.138 684 W HN 0.312 nan 8.180 nan 0.000 0.515 685 S N 0.808 116.969 115.700 0.768 0.000 2.382 685 S HA -0.231 4.256 4.470 0.029 0.000 0.228 685 S C 1.561 176.509 174.600 0.579 0.000 1.027 685 S CA 1.596 60.199 58.200 0.673 0.000 0.991 685 S CB -1.010 62.527 63.200 0.561 0.000 0.823 685 S HN 0.322 nan 8.310 nan 0.000 0.469 686 F N 2.552 122.745 119.950 0.405 0.000 2.216 686 F HA -0.001 4.545 4.527 0.032 0.000 0.300 686 F C 2.179 178.119 175.800 0.234 0.000 1.085 686 F CA 1.056 59.259 58.000 0.338 0.000 1.326 686 F CB -0.855 38.405 39.000 0.433 0.000 1.027 686 F HN 0.209 nan 8.300 nan 0.000 0.497 687 G N -0.101 108.782 108.800 0.138 0.000 2.418 687 G HA2 -0.212 3.765 3.960 0.029 0.000 0.217 687 G HA3 -0.212 3.765 3.960 0.029 0.000 0.217 687 G C 1.730 176.728 174.900 0.163 0.000 1.158 687 G CA 1.188 46.169 45.100 -0.199 0.000 0.771 687 G HN 0.323 nan 8.290 nan 0.000 0.545 688 V N 0.793 120.975 119.914 0.447 0.000 2.343 688 V HA -0.110 4.027 4.120 0.029 0.000 0.247 688 V C 2.673 178.944 176.094 0.296 0.000 1.051 688 V CA 1.555 64.035 62.300 0.299 0.000 1.036 688 V CB -0.445 31.332 31.823 -0.076 0.000 0.654 688 V HN 0.379 nan 8.190 nan 0.000 0.451 689 L N -0.850 120.531 121.223 0.263 0.000 2.093 689 L HA -0.132 4.226 4.340 0.029 0.000 0.208 689 L C 2.324 179.188 176.870 -0.011 0.000 1.085 689 L CA 1.408 56.359 54.840 0.185 0.000 0.755 689 L CB -0.127 42.017 42.059 0.141 0.000 0.904 689 L HN 0.256 nan 8.230 nan 0.000 0.435 690 L N -1.553 119.565 121.223 -0.175 0.000 2.046 690 L HA -0.271 4.087 4.340 0.029 0.000 0.208 690 L C 2.281 179.257 176.870 0.177 0.000 1.077 690 L CA 1.741 56.518 54.840 -0.106 0.000 0.747 690 L CB -0.523 41.450 42.059 -0.143 0.000 0.896 690 L HN 0.507 nan 8.230 nan 0.000 0.432 691 W N 1.078 122.419 121.300 0.068 0.000 2.402 691 W HA -0.167 4.510 4.660 0.028 0.000 0.286 691 W C 2.364 178.931 176.519 0.079 0.000 1.221 691 W CA 1.353 58.784 57.345 0.142 0.000 1.257 691 W CB 0.092 29.666 29.460 0.190 0.000 1.120 691 W HN 0.094 nan 8.180 nan 0.000 0.551 692 E N 0.106 120.474 120.200 0.280 0.000 2.072 692 E HA -0.237 4.131 4.350 0.029 0.000 0.191 692 E C 2.104 178.650 176.600 -0.089 0.000 0.985 692 E CA 1.726 58.202 56.400 0.127 0.000 0.801 692 E CB -0.428 29.430 29.700 0.263 0.000 0.750 692 E HN 0.363 nan 8.360 nan 0.000 0.452 693 I N 0.176 120.635 120.570 -0.185 0.000 2.202 693 I HA -0.235 3.953 4.170 0.029 0.000 0.242 693 I C 1.667 177.468 176.117 -0.526 0.000 1.091 693 I CA 1.077 62.135 61.300 -0.403 0.000 1.368 693 I CB -0.112 37.507 38.000 -0.636 0.000 1.058 693 I HN 0.045 nan 8.210 nan 0.000 0.410 694 F N 0.369 120.237 119.950 -0.137 0.000 2.748 694 F HA -0.051 4.494 4.527 0.029 0.000 0.299 694 F C 2.290 177.919 175.800 -0.285 0.000 1.154 694 F CA 0.855 58.749 58.000 -0.178 0.000 1.446 694 F CB -0.809 38.105 39.000 -0.144 0.000 1.112 694 F HN 0.101 nan 8.300 nan 0.000 0.584 695 T N -2.861 111.499 114.554 -0.323 0.000 3.145 695 T HA 0.255 4.622 4.350 0.029 0.000 0.255 695 T C 0.648 175.206 174.700 -0.236 0.000 1.039 695 T CA -0.199 61.661 62.100 -0.400 0.000 0.928 695 T CB -0.763 67.620 68.868 -0.810 0.000 1.029 695 T HN 0.171 nan 8.240 nan 0.000 0.554 696 L N 0.979 122.097 121.223 -0.175 0.000 3.795 696 L HA -0.193 4.165 4.340 0.029 0.000 0.489 696 L C 1.206 178.033 176.870 -0.072 0.000 1.259 696 L CA 0.526 55.300 54.840 -0.111 0.000 0.765 696 L CB -2.376 39.630 42.059 -0.089 0.000 1.519 696 L HN 0.711 nan 8.230 nan 0.000 0.842 697 G N -1.151 107.619 108.800 -0.050 0.000 2.132 697 G HA2 -0.097 3.881 3.960 0.029 0.000 0.228 697 G HA3 -0.097 3.881 3.960 0.029 0.000 0.228 697 G C 0.557 175.479 174.900 0.036 0.000 1.000 697 G CA 0.010 45.124 45.100 0.024 0.000 0.693 697 G HN 1.141 nan 8.290 nan 0.000 0.515 698 G N -0.273 108.498 108.800 -0.048 0.000 2.614 698 G HA2 0.485 4.462 3.960 0.029 0.000 0.239 698 G HA3 0.485 4.462 3.960 0.029 0.000 0.239 698 G C 0.378 175.419 174.900 0.234 0.000 1.240 698 G CA 0.859 45.941 45.100 -0.029 0.000 0.842 698 G HN 1.182 nan 8.290 nan 0.000 0.584 699 S N 1.594 117.469 115.700 0.292 0.000 2.438 699 S HA 0.552 5.040 4.470 0.029 0.000 0.293 699 S C -2.272 172.494 174.600 0.278 0.000 1.141 699 S CA -1.437 56.942 58.200 0.299 0.000 1.080 699 S CB 1.053 64.371 63.200 0.196 0.000 0.978 699 S HN 0.359 nan 8.310 nan 0.000 0.479 700 P HA 0.248 nan 4.420 nan 0.000 0.276 700 P C -0.997 176.079 177.300 -0.374 0.000 1.230 700 P CA -0.038 62.685 63.100 -0.627 0.000 0.776 700 P CB -0.108 30.994 31.700 -0.996 0.000 0.888 701 Y N 0.494 120.603 120.300 -0.319 0.000 3.001 701 Y HA -0.162 4.406 4.550 0.028 0.000 0.199 701 Y C -1.647 174.190 175.900 -0.105 0.000 1.320 701 Y CA -0.370 57.603 58.100 -0.212 0.000 0.974 701 Y CB -2.555 35.748 38.460 -0.260 0.000 1.291 701 Y HN 0.392 nan 8.280 nan 0.000 0.465 702 P HA 0.276 nan 4.420 nan 0.000 0.271 702 P C 1.201 178.533 177.300 0.054 0.000 1.220 702 P CA 1.440 64.584 63.100 0.073 0.000 0.768 702 P CB 1.488 33.238 31.700 0.083 0.000 0.848 703 G N 1.940 110.766 108.800 0.042 0.000 2.205 703 G HA2 -0.229 3.749 3.960 0.029 0.000 0.261 703 G HA3 -0.229 3.749 3.960 0.029 0.000 0.261 703 G C 0.022 174.920 174.900 -0.003 0.000 0.980 703 G CA 0.015 45.128 45.100 0.022 0.000 0.632 703 G HN 0.537 nan 8.290 nan 0.000 0.533 704 V N 4.012 123.918 119.914 -0.014 0.000 2.427 704 V HA 0.425 4.563 4.120 0.029 0.000 0.268 704 V C -0.821 175.213 176.094 -0.100 0.000 1.046 704 V CA -0.893 61.361 62.300 -0.078 0.000 0.970 704 V CB 1.131 32.873 31.823 -0.136 0.000 1.001 704 V HN 0.313 nan 8.190 nan 0.000 0.476 705 P HA 0.262 nan 4.420 nan 0.000 0.278 705 P C 1.142 178.302 177.300 -0.234 0.000 1.266 705 P CA -0.333 62.702 63.100 -0.109 0.000 0.807 705 P CB 1.363 33.037 31.700 -0.045 0.000 1.094 706 V N 1.122 120.854 119.914 -0.303 0.000 2.250 706 V HA -0.305 3.832 4.120 0.029 0.000 0.250 706 V C 2.631 178.219 176.094 -0.842 0.000 1.060 706 V CA 2.818 64.732 62.300 -0.643 0.000 1.030 706 V CB -1.697 29.598 31.823 -0.879 0.000 0.643 706 V HN 0.749 nan 8.190 nan 0.000 0.445 707 E N 0.134 120.068 120.200 -0.443 0.000 2.118 707 E HA -0.260 4.108 4.350 0.029 0.000 0.195 707 E C 1.917 178.404 176.600 -0.188 0.000 0.992 707 E CA 1.631 57.880 56.400 -0.253 0.000 0.804 707 E CB -0.337 29.358 29.700 -0.009 0.000 0.741 707 E HN 0.588 nan 8.360 nan 0.000 0.458 708 E N 0.612 120.686 120.200 -0.210 0.000 2.158 708 E HA -0.085 4.282 4.350 0.029 0.000 0.191 708 E C 2.140 178.591 176.600 -0.247 0.000 0.982 708 E CA 0.523 56.818 56.400 -0.176 0.000 0.823 708 E CB -0.217 29.385 29.700 -0.163 0.000 0.766 708 E HN 0.307 nan 8.360 nan 0.000 0.468 709 L N 0.612 121.616 121.223 -0.366 0.000 2.017 709 L HA -0.141 4.216 4.340 0.029 0.000 0.208 709 L C 2.067 178.842 176.870 -0.158 0.000 1.073 709 L CA 1.567 56.151 54.840 -0.427 0.000 0.745 709 L CB -0.655 41.105 42.059 -0.498 0.000 0.894 709 L HN -0.103 nan 8.230 nan 0.000 0.432 710 F N 0.651 120.539 119.950 -0.104 0.000 2.095 710 F HA -0.227 4.317 4.527 0.029 0.000 0.298 710 F C 2.646 178.469 175.800 0.039 0.000 1.104 710 F CA 1.654 59.706 58.000 0.086 0.000 1.232 710 F CB -1.306 37.784 39.000 0.150 0.000 0.987 710 F HN 0.210 nan 8.300 nan 0.000 0.475 711 K N 0.554 121.045 120.400 0.151 0.000 2.026 711 K HA -0.170 4.168 4.320 0.029 0.000 0.208 711 K C 2.183 178.782 176.600 -0.001 0.000 1.048 711 K CA 1.196 57.509 56.287 0.043 0.000 0.929 711 K CB -0.368 32.132 32.500 -0.001 0.000 0.713 711 K HN 0.239 nan 8.250 nan 0.000 0.439 712 L N 0.930 122.105 121.223 -0.080 0.000 2.012 712 L HA -0.232 4.126 4.340 0.029 0.000 0.210 712 L C 2.450 179.332 176.870 0.019 0.000 1.073 712 L CA 1.160 55.932 54.840 -0.114 0.000 0.748 712 L CB -0.420 41.414 42.059 -0.375 0.000 0.891 712 L HN 0.238 nan 8.230 nan 0.000 0.431 713 L N -0.646 120.605 121.223 0.047 0.000 2.046 713 L HA -0.192 4.165 4.340 0.029 0.000 0.208 713 L C 2.763 179.715 176.870 0.137 0.000 1.077 713 L CA 1.063 55.984 54.840 0.135 0.000 0.747 713 L CB -0.515 41.651 42.059 0.180 0.000 0.896 713 L HN 0.202 nan 8.230 nan 0.000 0.432 714 K N 0.478 120.934 120.400 0.093 0.000 2.097 714 K HA -0.169 4.169 4.320 0.029 0.000 0.206 714 K C 1.740 178.342 176.600 0.003 0.000 1.049 714 K CA 1.308 57.584 56.287 -0.019 0.000 0.933 714 K CB -0.242 32.191 32.500 -0.111 0.000 0.717 714 K HN 0.449 nan 8.250 nan 0.000 0.442 715 E N -0.385 119.832 120.200 0.029 0.000 2.511 715 E HA 0.013 4.381 4.350 0.029 0.000 0.196 715 E C 0.627 177.266 176.600 0.065 0.000 1.066 715 E CA 0.314 56.737 56.400 0.039 0.000 0.871 715 E CB 0.061 29.788 29.700 0.045 0.000 0.863 715 E HN 0.458 nan 8.360 nan 0.000 0.520 716 G N 2.017 110.867 108.800 0.083 0.000 2.147 716 G HA2 -0.332 3.645 3.960 0.029 0.000 0.244 716 G HA3 -0.332 3.645 3.960 0.029 0.000 0.244 716 G C -0.069 174.895 174.900 0.106 0.000 1.005 716 G CA 0.464 45.618 45.100 0.090 0.000 0.713 716 G HN 0.542 nan 8.290 nan 0.000 0.515 717 H N 0.827 119.921 119.070 0.040 0.000 2.815 717 H HA 0.643 5.217 4.556 0.029 0.000 0.350 717 H C 0.642 175.989 175.328 0.032 0.000 1.080 717 H CA 0.227 56.298 56.048 0.037 0.000 1.433 717 H CB 0.477 30.251 29.762 0.020 0.000 1.432 717 H HN 0.209 nan 8.280 nan 0.000 0.592 718 R N 4.557 124.784 120.500 -0.454 0.000 2.621 718 R HA 0.218 4.576 4.340 0.029 0.000 0.284 718 R C -0.546 175.531 176.300 -0.371 0.000 0.998 718 R CA -0.940 54.992 56.100 -0.280 0.000 0.895 718 R CB 1.768 32.034 30.300 -0.056 0.000 1.195 718 R HN 0.756 nan 8.270 nan 0.000 0.450 719 M N 1.635 121.041 119.600 -0.323 0.000 2.252 719 M HA 0.035 4.532 4.480 0.029 0.000 0.333 719 M C 0.011 176.385 176.300 0.123 0.000 1.111 719 M CA 0.401 55.548 55.300 -0.255 0.000 1.140 719 M CB 0.351 32.458 32.600 -0.821 0.000 1.538 719 M HN 0.286 nan 8.290 nan 0.000 0.448 720 D N 2.103 122.591 120.400 0.148 0.000 2.368 720 D HA 0.069 4.727 4.640 0.029 0.000 0.240 720 D C -0.114 176.274 176.300 0.146 0.000 1.169 720 D CA 0.036 54.125 54.000 0.148 0.000 0.906 720 D CB 0.535 41.389 40.800 0.091 0.000 1.187 720 D HN 0.342 nan 8.370 nan 0.000 0.435 721 K N 1.793 121.929 120.400 -0.440 0.000 2.416 721 K HA 0.131 4.469 4.320 0.029 0.000 0.283 721 K C -2.297 174.185 176.600 -0.197 0.000 1.037 721 K CA -1.097 54.744 56.287 -0.744 0.000 0.995 721 K CB 0.261 32.029 32.500 -1.220 0.000 0.938 721 K HN 0.099 nan 8.250 nan 0.000 0.475 722 P HA -0.023 nan 4.420 nan 0.000 0.269 722 P C -0.939 176.284 177.300 -0.129 0.000 1.215 722 P CA -0.338 62.686 63.100 -0.127 0.000 0.780 722 P CB 0.786 32.348 31.700 -0.229 0.000 0.898 723 S N 1.247 116.883 115.700 -0.107 0.000 2.576 723 S HA 0.167 4.655 4.470 0.029 0.000 0.276 723 S C 0.265 174.819 174.600 -0.077 0.000 1.339 723 S CA -0.595 57.553 58.200 -0.087 0.000 1.039 723 S CB -0.319 62.841 63.200 -0.065 0.000 0.902 723 S HN 0.534 nan 8.310 nan 0.000 0.516 724 N N -1.103 117.555 118.700 -0.071 0.000 2.756 724 N HA -0.162 4.595 4.740 0.029 0.000 0.248 724 N C -0.721 174.746 175.510 -0.072 0.000 1.062 724 N CA 0.893 53.911 53.050 -0.054 0.000 0.696 724 N CB -1.969 36.502 38.487 -0.027 0.000 0.946 724 N HN 0.818 nan 8.380 nan 0.000 0.548 725 C N 0.740 119.958 119.300 -0.136 0.000 2.608 725 C HA 0.598 5.075 4.460 0.029 0.000 0.325 725 C C 0.898 175.765 174.990 -0.206 0.000 1.147 725 C CA 0.111 58.972 59.018 -0.261 0.000 1.359 725 C CB 0.911 28.501 27.740 -0.250 0.000 1.912 725 C HN 0.534 nan 8.230 nan 0.000 0.466 726 T N 3.050 117.467 114.554 -0.229 0.000 2.766 726 T HA 0.196 4.564 4.350 0.029 0.000 0.295 726 T C 1.177 175.826 174.700 -0.085 0.000 1.024 726 T CA -0.146 61.873 62.100 -0.135 0.000 1.018 726 T CB 0.557 69.352 68.868 -0.121 0.000 1.002 726 T HN 0.759 nan 8.240 nan 0.000 0.532 727 N N 0.426 119.101 118.700 -0.042 0.000 2.166 727 N HA -0.127 4.631 4.740 0.029 0.000 0.186 727 N C 1.760 177.276 175.510 0.010 0.000 1.019 727 N CA 1.317 54.376 53.050 0.014 0.000 0.856 727 N CB -0.331 38.161 38.487 0.008 0.000 0.993 727 N HN 0.876 nan 8.380 nan 0.000 0.426 728 E N 1.005 121.185 120.200 -0.034 0.000 2.072 728 E HA -0.087 4.281 4.350 0.029 0.000 0.191 728 E C 1.965 178.520 176.600 -0.074 0.000 0.985 728 E CA 0.618 56.989 56.400 -0.047 0.000 0.801 728 E CB 0.023 29.695 29.700 -0.045 0.000 0.750 728 E HN 0.253 nan 8.360 nan 0.000 0.452 729 L N -0.013 121.139 121.223 -0.117 0.000 2.156 729 L HA -0.128 4.230 4.340 0.029 0.000 0.208 729 L C 2.465 179.256 176.870 -0.133 0.000 1.095 729 L CA 0.797 55.531 54.840 -0.176 0.000 0.770 729 L CB -0.410 41.404 42.059 -0.408 0.000 0.914 729 L HN 0.253 nan 8.230 nan 0.000 0.439 730 Y N 0.284 120.461 120.300 -0.204 0.000 2.200 730 Y HA -0.279 4.289 4.550 0.030 0.000 0.290 730 Y C 2.572 178.373 175.900 -0.165 0.000 1.137 730 Y CA 1.559 59.563 58.100 -0.160 0.000 1.163 730 Y CB -0.144 38.258 38.460 -0.098 0.000 0.988 730 Y HN 0.070 nan 8.280 nan 0.000 0.518 731 M N -0.679 118.808 119.600 -0.188 0.000 2.213 731 M HA -0.232 4.266 4.480 0.029 0.000 0.263 731 M C 2.361 178.501 176.300 -0.266 0.000 1.062 731 M CA 1.952 57.109 55.300 -0.238 0.000 1.105 731 M CB -0.168 32.367 32.600 -0.109 0.000 1.385 731 M HN 0.507 nan 8.290 nan 0.000 0.417 732 M N 0.006 119.476 119.600 -0.217 0.000 2.086 732 M HA -0.247 4.251 4.480 0.029 0.000 0.261 732 M C 2.050 178.140 176.300 -0.350 0.000 1.067 732 M CA 1.793 56.977 55.300 -0.193 0.000 1.116 732 M CB -0.108 32.438 32.600 -0.091 0.000 1.348 732 M HN 0.333 nan 8.290 nan 0.000 0.407 733 M N -0.203 119.098 119.600 -0.498 0.000 2.073 733 M HA -0.253 4.245 4.480 0.029 0.000 0.258 733 M C 2.151 177.704 176.300 -1.244 0.000 1.070 733 M CA 1.692 56.415 55.300 -0.961 0.000 1.103 733 M CB -0.546 31.454 32.600 -1.000 0.000 1.321 733 M HN 0.201 nan 8.290 nan 0.000 0.405 734 R N 0.630 120.588 120.500 -0.903 0.000 2.103 734 R HA -0.150 4.208 4.340 0.029 0.000 0.242 734 R C 1.631 177.752 176.300 -0.298 0.000 1.142 734 R CA 1.531 57.302 56.100 -0.549 0.000 0.960 734 R CB -1.386 28.642 30.300 -0.455 0.000 0.858 734 R HN 0.458 nan 8.270 nan 0.000 0.439 735 D N 0.134 120.373 120.400 -0.267 0.000 2.123 735 D HA -0.134 4.524 4.640 0.029 0.000 0.196 735 D C 1.963 178.196 176.300 -0.111 0.000 0.992 735 D CA 1.031 54.949 54.000 -0.136 0.000 0.833 735 D CB -0.437 40.270 40.800 -0.155 0.000 0.954 735 D HN 0.187 nan 8.370 nan 0.000 0.455 736 C N 0.177 119.317 119.300 -0.267 0.000 2.419 736 C HA -0.122 4.356 4.460 0.029 0.000 0.281 736 C C 1.527 176.453 174.990 -0.107 0.000 1.336 736 C CA -0.087 58.808 59.018 -0.206 0.000 1.770 736 C CB -0.929 26.623 27.740 -0.313 0.000 1.929 736 C HN 0.431 nan 8.230 nan 0.000 0.509 737 W N 0.334 121.445 121.300 -0.315 0.000 3.213 737 W HA 0.295 4.972 4.660 0.027 0.000 0.430 737 W C 0.653 177.148 176.519 -0.041 0.000 0.975 737 W CA -0.973 56.000 57.345 -0.619 0.000 2.015 737 W CB -1.879 26.992 29.460 -0.982 0.000 1.047 737 W HN 0.423 nan 8.180 nan 0.000 0.797 738 H N 0.715 119.898 119.070 0.189 0.000 2.964 738 H HA 0.230 4.804 4.556 0.029 0.000 0.328 738 H C 1.560 177.064 175.328 0.293 0.000 1.030 738 H CA 0.817 56.972 56.048 0.178 0.000 1.445 738 H CB 1.286 31.106 29.762 0.097 0.000 1.449 738 H HN 0.134 nan 8.280 nan 0.000 0.581 739 A N 4.367 127.118 122.820 -0.115 0.000 1.978 739 A HA -0.072 4.266 4.320 0.029 0.000 0.220 739 A C 0.673 178.278 177.584 0.036 0.000 1.170 739 A CA 1.304 53.345 52.037 0.006 0.000 0.636 739 A CB -0.122 18.828 19.000 -0.084 0.000 0.810 739 A HN 0.395 nan 8.150 nan 0.000 0.448 740 V N 0.689 120.632 119.914 0.050 0.000 2.348 740 V HA 0.176 4.314 4.120 0.029 0.000 0.270 740 V C -1.625 174.600 176.094 0.219 0.000 1.037 740 V CA -1.066 61.328 62.300 0.155 0.000 0.872 740 V CB 1.141 33.076 31.823 0.186 0.000 1.002 740 V HN 0.185 nan 8.190 nan 0.000 0.464 741 P HA -0.202 nan 4.420 nan 0.000 0.217 741 P C 1.846 179.214 177.300 0.114 0.000 1.151 741 P CA 1.844 65.027 63.100 0.138 0.000 0.849 741 P CB 0.166 31.916 31.700 0.082 0.000 0.787 742 S N -1.530 114.227 115.700 0.094 0.000 2.474 742 S HA -0.137 4.351 4.470 0.029 0.000 0.235 742 S C 1.673 176.295 174.600 0.036 0.000 0.997 742 S CA 0.769 59.004 58.200 0.058 0.000 0.949 742 S CB -0.862 62.367 63.200 0.048 0.000 0.766 742 S HN 0.122 nan 8.310 nan 0.000 0.517 743 Q N 0.770 120.608 119.800 0.063 0.000 2.360 743 Q HA 0.269 4.627 4.340 0.029 0.000 0.202 743 Q C 0.289 176.196 176.000 -0.155 0.000 0.915 743 Q CA 0.185 55.945 55.803 -0.071 0.000 0.943 743 Q CB 0.014 28.686 28.738 -0.110 0.000 1.064 743 Q HN 0.649 nan 8.270 nan 0.000 0.511 744 R N 1.936 122.428 120.500 -0.013 0.000 2.615 744 R HA 0.255 4.612 4.340 0.029 0.000 0.270 744 R C -2.051 174.203 176.300 -0.077 0.000 1.081 744 R CA -1.463 54.624 56.100 -0.022 0.000 1.154 744 R CB -0.263 30.072 30.300 0.059 0.000 1.063 744 R HN -0.016 nan 8.270 nan 0.000 0.519 745 P HA 0.015 nan 4.420 nan 0.000 0.274 745 P C -0.408 176.785 177.300 -0.178 0.000 1.237 745 P CA -0.341 62.688 63.100 -0.118 0.000 0.793 745 P CB 0.656 32.293 31.700 -0.105 0.000 0.977 746 T N -2.054 112.401 114.554 -0.166 0.000 2.847 746 T HA 0.276 4.643 4.350 0.029 0.000 0.279 746 T C 1.063 175.601 174.700 -0.270 0.000 0.984 746 T CA -0.316 61.651 62.100 -0.222 0.000 0.988 746 T CB 0.038 68.838 68.868 -0.113 0.000 1.040 746 T HN 0.076 nan 8.240 nan 0.000 0.528 747 F N 0.268 120.149 119.950 -0.116 0.000 2.216 747 F HA 0.119 4.663 4.527 0.029 0.000 0.300 747 F C 2.564 178.277 175.800 -0.145 0.000 1.085 747 F CA 1.067 58.955 58.000 -0.186 0.000 1.326 747 F CB -0.576 38.294 39.000 -0.217 0.000 1.027 747 F HN 0.660 nan 8.300 nan 0.000 0.497 748 K N 0.263 120.687 120.400 0.040 0.000 2.009 748 K HA -0.309 4.029 4.320 0.029 0.000 0.210 748 K C 2.262 178.867 176.600 0.009 0.000 1.049 748 K CA 1.935 58.228 56.287 0.010 0.000 0.929 748 K CB -0.270 32.224 32.500 -0.010 0.000 0.714 748 K HN 0.145 nan 8.250 nan 0.000 0.440 749 Q N 0.912 120.705 119.800 -0.012 0.000 2.084 749 Q HA -0.099 4.258 4.340 0.029 0.000 0.202 749 Q C 1.980 177.988 176.000 0.012 0.000 0.978 749 Q CA 1.561 57.359 55.803 -0.007 0.000 0.844 749 Q CB -0.201 28.518 28.738 -0.032 0.000 0.898 749 Q HN 0.441 nan 8.270 nan 0.000 0.426 750 L N -0.917 120.307 121.223 0.002 0.000 2.083 750 L HA -0.156 4.201 4.340 0.029 0.000 0.209 750 L C 2.260 179.186 176.870 0.094 0.000 1.083 750 L CA 0.766 55.633 54.840 0.044 0.000 0.752 750 L CB -0.417 41.643 42.059 0.002 0.000 0.899 750 L HN 0.127 nan 8.230 nan 0.000 0.433 751 V N -0.228 119.725 119.914 0.065 0.000 2.358 751 V HA -0.263 3.874 4.120 0.029 0.000 0.246 751 V C 2.346 178.563 176.094 0.206 0.000 1.047 751 V CA 1.752 64.109 62.300 0.094 0.000 1.035 751 V CB -0.333 31.486 31.823 -0.005 0.000 0.658 751 V HN 0.456 nan 8.190 nan 0.000 0.452 752 E N -0.342 119.934 120.200 0.126 0.000 2.072 752 E HA -0.210 4.158 4.350 0.029 0.000 0.191 752 E C 1.977 178.637 176.600 0.100 0.000 0.985 752 E CA 1.404 57.869 56.400 0.109 0.000 0.801 752 E CB -0.140 29.596 29.700 0.061 0.000 0.750 752 E HN 0.583 nan 8.360 nan 0.000 0.452 753 D N 0.734 121.188 120.400 0.090 0.000 2.084 753 D HA -0.125 4.533 4.640 0.029 0.000 0.196 753 D C 2.109 178.470 176.300 0.101 0.000 0.985 753 D CA 0.821 54.865 54.000 0.073 0.000 0.826 753 D CB -0.227 40.607 40.800 0.057 0.000 0.978 753 D HN 0.125 nan 8.370 nan 0.000 0.456 754 L N 0.628 121.955 121.223 0.173 0.000 2.083 754 L HA -0.203 4.155 4.340 0.029 0.000 0.209 754 L C 2.175 179.128 176.870 0.139 0.000 1.083 754 L CA 1.118 56.092 54.840 0.223 0.000 0.752 754 L CB -0.335 41.955 42.059 0.385 0.000 0.899 754 L HN -0.013 nan 8.230 nan 0.000 0.433 755 D N 0.159 120.645 120.400 0.145 0.000 2.104 755 D HA -0.256 4.402 4.640 0.029 0.000 0.194 755 D C 2.314 178.567 176.300 -0.078 0.000 0.994 755 D CA 1.415 55.354 54.000 -0.103 0.000 0.830 755 D CB 0.022 40.846 40.800 0.039 0.000 0.959 755 D HN 0.055 nan 8.370 nan 0.000 0.452 756 R N -0.152 120.345 120.500 -0.005 0.000 2.073 756 R HA -0.102 4.256 4.340 0.029 0.000 0.234 756 R C 2.493 178.786 176.300 -0.012 0.000 1.134 756 R CA 1.432 57.527 56.100 -0.008 0.000 0.952 756 R CB -0.374 29.931 30.300 0.009 0.000 0.850 756 R HN 0.291 nan 8.270 nan 0.000 0.433 757 I N 0.301 120.875 120.570 0.006 0.000 2.315 757 I HA -0.238 3.950 4.170 0.029 0.000 0.248 757 I C 2.263 178.379 176.117 -0.002 0.000 1.117 757 I CA 0.779 62.085 61.300 0.009 0.000 1.404 757 I CB -0.109 37.909 38.000 0.031 0.000 1.071 757 I HN 0.026 nan 8.210 nan 0.000 0.419 758 V N 1.119 121.019 119.914 -0.023 0.000 2.287 758 V HA -0.336 3.802 4.120 0.029 0.000 0.248 758 V C 2.754 178.817 176.094 -0.051 0.000 1.053 758 V CA 2.096 64.367 62.300 -0.048 0.000 1.027 758 V CB -1.078 30.658 31.823 -0.146 0.000 0.646 758 V HN 0.522 nan 8.190 nan 0.000 0.447 759 A N -0.542 122.240 122.820 -0.064 0.000 1.978 759 A HA -0.116 4.221 4.320 0.029 0.000 0.220 759 A C 1.990 179.557 177.584 -0.028 0.000 1.170 759 A CA 1.662 53.670 52.037 -0.049 0.000 0.636 759 A CB -0.409 18.563 19.000 -0.048 0.000 0.810 759 A HN 0.555 nan 8.150 nan 0.000 0.448 760 L N -0.575 120.636 121.223 -0.021 0.000 2.728 760 L HA 0.126 4.483 4.340 0.029 0.000 0.238 760 L C -0.011 176.853 176.870 -0.010 0.000 1.143 760 L CA -0.185 54.646 54.840 -0.014 0.000 0.937 760 L CB -0.038 42.013 42.059 -0.013 0.000 1.225 760 L HN 0.092 nan 8.230 nan 0.000 0.507 761 T N -0.015 114.536 114.554 -0.006 0.000 2.845 761 T HA 0.140 4.508 4.350 0.029 0.000 0.288 761 T C 0.341 175.043 174.700 0.004 0.000 0.980 761 T CA 0.047 62.148 62.100 0.003 0.000 1.071 761 T CB 2.015 70.895 68.868 0.019 0.000 0.941 761 T HN 0.011 nan 8.240 nan 0.000 0.487 762 S N 2.206 117.908 115.700 0.004 0.000 2.531 762 S HA 0.066 4.553 4.470 0.029 0.000 0.279 762 S C 1.327 175.932 174.600 0.009 0.000 1.305 762 S CA -0.546 57.656 58.200 0.003 0.000 1.058 762 S CB 0.127 63.327 63.200 0.000 0.000 0.899 762 S HN 0.638 nan 8.310 nan 0.000 0.493 763 N N 2.272 120.976 118.700 0.006 0.000 2.463 763 N HA 0.040 4.798 4.740 0.029 0.000 0.181 763 N C 0.902 176.415 175.510 0.006 0.000 1.078 763 N CA 0.549 53.605 53.050 0.008 0.000 0.902 763 N CB 0.029 38.519 38.487 0.005 0.000 0.970 763 N HN 0.772 nan 8.380 nan 0.000 0.451 764 Q N -1.420 118.382 119.800 0.003 0.000 7.902 764 Q HA -0.076 4.282 4.340 0.029 0.000 0.367 764 Q C -0.280 175.719 176.000 -0.001 0.000 0.996 764 Q CA 0.812 56.615 55.803 0.000 0.000 0.537 764 Q CB -0.810 27.928 28.738 -0.000 0.000 0.157 764 Q HN 0.259 nan 8.270 nan 0.000 0.894 765 E N 0.000 120.199 120.200 -0.001 0.000 2.725 765 E HA 0.000 4.368 4.350 0.029 0.000 0.291 765 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 765 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 765 E HN 0.000 nan 8.360 nan 0.000 0.440