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 3gqi_1_A DATA FIRST_RESID 464 DATA SEQUENCE ELPEDPRWEL PRDRLVLGKP LGEGAFGQVV LAEAIGLDKD KPNRVTKVAV DATA SEQUENCE KMLKSDATEK DLSDLISEME MMKMIGKHKN IINLLGACTQ DGPLYVIVEY DATA SEQUENCE ASKGNLREYL QARRPPGLEF SFNPSHNPEE QLSSKDLVSC AYQVARGMEY DATA SEQUENCE LASKKCIHRD LAARNVLVTE DNVMKIADFG LARDIHHIDX XKKTTNGRLP DATA SEQUENCE VKWMAPEALF DRIYTHQSDV WSFGVLLWEI FTLGGSPYPG VPVEELFKLL DATA SEQUENCE KEGHRMDKPS NCTNELYMMM RDCWHAVPSQ RPTFKQLVED LDRIVALTSN DATA SEQUENCE QEXLDLS 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 56.386 56.400 -0.022 0.000 0.976 464 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 465 L N 1.749 122.963 121.223 -0.016 0.000 2.279 465 L HA 0.751 5.091 4.340 0.000 0.000 0.262 465 L C -1.968 174.901 176.870 -0.002 0.000 1.019 465 L CA -2.076 52.758 54.840 -0.010 0.000 0.823 465 L CB 1.732 43.783 42.059 -0.013 0.000 1.358 465 L HN 0.529 nan 8.230 nan 0.000 0.432 466 P HA -0.112 nan 4.420 nan 0.000 0.248 466 P C -0.134 177.178 177.300 0.021 0.000 1.127 466 P CA 0.609 63.716 63.100 0.010 0.000 0.801 466 P CB 0.232 31.939 31.700 0.011 0.000 0.732 467 E N 2.724 122.937 120.200 0.022 0.000 2.392 467 E HA 0.068 4.418 4.350 0.000 0.000 0.256 467 E C -0.419 176.212 176.600 0.052 0.000 1.145 467 E CA -0.358 56.062 56.400 0.034 0.000 0.929 467 E CB 0.503 30.218 29.700 0.025 0.000 0.998 467 E HN 0.298 nan 8.360 nan 0.000 0.442 468 D N 2.708 123.155 120.400 0.078 0.000 2.402 468 D HA 0.171 4.811 4.640 0.000 0.000 0.252 468 D C -1.936 174.407 176.300 0.071 0.000 1.294 468 D CA -1.907 52.156 54.000 0.104 0.000 0.948 468 D CB 1.539 42.466 40.800 0.211 0.000 1.202 468 D HN 0.224 nan 8.370 nan 0.000 0.561 469 P HA -0.142 nan 4.420 nan 0.000 0.222 469 P C 1.008 178.261 177.300 -0.078 0.000 1.142 469 P CA 0.658 63.748 63.100 -0.017 0.000 0.788 469 P CB 0.566 32.252 31.700 -0.025 0.000 0.767 470 R N -1.741 118.683 120.500 -0.126 0.000 2.119 470 R HA -0.036 4.305 4.340 0.000 0.000 0.222 470 R C 1.875 177.817 176.300 -0.598 0.000 1.088 470 R CA 1.477 57.343 56.100 -0.391 0.000 0.984 470 R CB -0.395 29.619 30.300 -0.478 0.000 0.884 470 R HN 0.342 nan 8.270 nan 0.000 0.447 471 W N 0.222 121.525 121.300 0.005 0.000 2.968 471 W HA 0.182 4.842 4.660 -0.000 0.000 0.253 471 W C 0.289 176.817 176.519 0.014 0.000 1.150 471 W CA -0.752 56.598 57.345 0.009 0.000 1.463 471 W CB 0.030 29.495 29.460 0.009 0.000 0.906 471 W HN -0.161 nan 8.180 nan 0.000 0.650 472 E N 2.295 122.617 120.200 0.204 0.000 2.608 472 E HA 0.091 4.441 4.350 0.000 0.000 0.259 472 E C -0.969 175.687 176.600 0.093 0.000 0.951 472 E CA 0.493 56.970 56.400 0.128 0.000 0.945 472 E CB 0.209 29.958 29.700 0.081 0.000 0.916 472 E HN 0.069 nan 8.360 nan 0.000 0.477 473 L N 6.339 127.620 121.223 0.096 0.000 2.386 473 L HA 0.542 4.882 4.340 0.000 0.000 0.271 473 L C -2.508 174.403 176.870 0.068 0.000 0.993 473 L CA -2.235 52.651 54.840 0.076 0.000 0.819 473 L CB 2.125 44.238 42.059 0.092 0.000 1.294 473 L HN 0.491 nan 8.230 nan 0.000 0.414 474 P HA 0.076 nan 4.420 nan 0.000 0.256 474 P C 0.153 177.490 177.300 0.062 0.000 1.173 474 P CA 0.302 63.428 63.100 0.045 0.000 0.768 474 P CB 0.371 32.090 31.700 0.031 0.000 0.758 475 R N 4.026 124.567 120.500 0.069 0.000 2.226 475 R HA -0.193 4.147 4.340 0.000 0.000 0.246 475 R C 1.190 177.546 176.300 0.093 0.000 1.161 475 R CA 1.859 58.021 56.100 0.103 0.000 0.997 475 R CB -0.128 30.220 30.300 0.079 0.000 0.870 475 R HN 0.549 nan 8.270 nan 0.000 0.465 476 D N -1.131 119.304 120.400 0.059 0.000 2.350 476 D HA -0.088 4.552 4.640 0.000 0.000 0.213 476 D C 0.529 176.849 176.300 0.034 0.000 1.031 476 D CA 0.197 54.224 54.000 0.044 0.000 0.861 476 D CB -0.035 40.783 40.800 0.031 0.000 0.926 476 D HN 0.162 nan 8.370 nan 0.000 0.520 477 R N 0.276 120.798 120.500 0.037 0.000 3.351 477 R HA 0.307 4.647 4.340 0.000 0.000 0.296 477 R C -0.706 175.608 176.300 0.023 0.000 1.427 477 R CA -0.307 55.808 56.100 0.026 0.000 1.257 477 R CB 0.085 30.401 30.300 0.026 0.000 1.378 477 R HN 0.063 nan 8.270 nan 0.000 0.610 478 L N -0.108 121.126 121.223 0.019 0.000 2.580 478 L HA 0.281 4.621 4.340 0.000 0.000 0.266 478 L C -1.303 175.553 176.870 -0.024 0.000 0.955 478 L CA -0.603 54.234 54.840 -0.004 0.000 0.886 478 L CB 2.216 44.277 42.059 0.004 0.000 1.263 478 L HN -0.186 nan 8.230 nan 0.000 0.406 479 V N 6.131 126.021 119.914 -0.041 0.000 2.293 479 V HA 0.392 4.512 4.120 0.000 0.000 0.275 479 V C 0.455 176.505 176.094 -0.073 0.000 1.021 479 V CA -0.666 61.607 62.300 -0.046 0.000 0.815 479 V CB 0.971 32.773 31.823 -0.035 0.000 1.025 479 V HN 0.616 nan 8.190 nan 0.000 0.448 480 L N 3.997 125.168 121.223 -0.086 0.000 2.483 480 L HA 0.495 4.835 4.340 0.000 0.000 0.276 480 L C 1.160 177.981 176.870 -0.082 0.000 1.213 480 L CA 0.677 55.453 54.840 -0.106 0.000 0.843 480 L CB 0.076 42.066 42.059 -0.115 0.000 1.107 480 L HN 0.747 nan 8.230 nan 0.000 0.487 481 G N 1.426 110.172 108.800 -0.090 0.000 3.247 481 G HA2 0.404 4.364 3.960 0.000 0.000 0.199 481 G HA3 0.404 4.364 3.960 0.000 0.000 0.199 481 G C -1.081 173.781 174.900 -0.062 0.000 1.172 481 G CA -0.710 44.344 45.100 -0.076 0.000 0.844 481 G HN 0.642 nan 8.290 nan 0.000 0.619 482 K N 0.298 120.665 120.400 -0.056 0.000 2.219 482 K HA 0.462 4.782 4.320 0.000 0.000 0.258 482 K C -2.631 173.950 176.600 -0.032 0.000 1.008 482 K CA -0.932 55.333 56.287 -0.036 0.000 0.928 482 K CB 0.902 33.386 32.500 -0.026 0.000 0.983 482 K HN 0.055 nan 8.250 nan 0.000 0.484 483 P HA 0.018 nan 4.420 nan 0.000 0.270 483 P C -0.321 176.982 177.300 0.005 0.000 1.223 483 P CA -0.222 62.873 63.100 -0.008 0.000 0.785 483 P CB 0.468 32.166 31.700 -0.004 0.000 0.923 484 L N -0.392 120.840 121.223 0.016 0.000 2.902 484 L HA 0.482 4.822 4.340 0.000 0.000 0.254 484 L C 0.851 177.738 176.870 0.028 0.000 1.115 484 L CA 0.077 54.940 54.840 0.038 0.000 0.947 484 L CB 0.510 42.611 42.059 0.070 0.000 1.369 484 L HN 0.567 nan 8.230 nan 0.000 0.538 485 G N 0.040 108.849 108.800 0.016 0.000 2.429 485 G HA2 0.435 4.395 3.960 0.000 0.000 0.300 485 G HA3 0.435 4.395 3.960 0.000 0.000 0.300 485 G C -1.624 173.276 174.900 -0.000 0.000 1.598 485 G CA -0.510 44.594 45.100 0.007 0.000 0.863 485 G HN -0.086 nan 8.290 nan 0.000 0.614 486 E N -0.922 119.272 120.200 -0.011 0.000 2.447 486 E HA 0.826 5.176 4.350 0.000 0.000 0.258 486 E C 0.175 176.753 176.600 -0.036 0.000 0.916 486 E CA -0.763 55.625 56.400 -0.019 0.000 0.846 486 E CB 2.470 32.156 29.700 -0.024 0.000 1.517 486 E HN 1.025 nan 8.360 nan 0.000 0.418 487 G N -0.854 107.911 108.800 -0.058 0.000 2.570 487 G HA2 0.441 4.401 3.960 0.000 0.000 0.310 487 G HA3 0.441 4.401 3.960 0.000 0.000 0.310 487 G C 0.050 174.840 174.900 -0.184 0.000 1.266 487 G CA -0.026 45.020 45.100 -0.090 0.000 0.825 487 G HN 0.465 nan 8.290 nan 0.000 0.483 488 A N -0.707 121.944 122.820 -0.282 0.000 1.841 488 A HA 0.285 4.605 4.320 0.000 0.000 0.216 488 A C 0.642 177.633 177.584 -0.988 0.000 1.199 488 A CA 1.776 53.386 52.037 -0.712 0.000 0.621 488 A CB -0.595 17.966 19.000 -0.732 0.000 0.835 488 A HN 0.854 nan 8.150 nan 0.000 0.445 489 F N -1.348 118.606 119.950 0.007 0.000 2.769 489 F HA 0.599 5.126 4.527 0.000 0.000 0.358 489 F C 0.312 176.118 175.800 0.009 0.000 1.285 489 F CA -0.041 57.965 58.000 0.008 0.000 1.199 489 F CB 1.283 40.287 39.000 0.007 0.000 1.558 489 F HN 0.416 nan 8.300 nan 0.000 0.583 490 G N 1.946 110.807 108.800 0.102 0.000 2.402 490 G HA2 0.508 4.468 3.960 0.000 0.000 0.301 490 G HA3 0.508 4.468 3.960 0.000 0.000 0.301 490 G C -2.232 172.692 174.900 0.040 0.000 1.615 490 G CA -0.973 44.173 45.100 0.078 0.000 0.889 490 G HN 0.475 nan 8.290 nan 0.000 0.647 491 Q N -0.592 119.234 119.800 0.043 0.000 2.391 491 Q HA 0.734 5.074 4.340 0.000 0.000 0.279 491 Q C -1.794 174.220 176.000 0.023 0.000 1.028 491 Q CA -1.140 54.679 55.803 0.026 0.000 0.836 491 Q CB 2.592 31.343 28.738 0.022 0.000 1.414 491 Q HN 0.639 nan 8.270 nan 0.000 0.397 492 V N 1.791 121.713 119.914 0.014 0.000 2.448 492 V HA 0.664 4.784 4.120 0.000 0.000 0.295 492 V C -0.187 175.905 176.094 -0.003 0.000 1.025 492 V CA -0.634 61.673 62.300 0.011 0.000 0.859 492 V CB 1.421 33.260 31.823 0.026 0.000 0.988 492 V HN 0.679 nan 8.190 nan 0.000 0.431 493 V N 3.376 123.272 119.914 -0.029 0.000 2.789 493 V HA 0.741 4.861 4.120 0.000 0.000 0.311 493 V C -0.565 175.482 176.094 -0.077 0.000 1.073 493 V CA -1.024 61.245 62.300 -0.051 0.000 0.921 493 V CB 1.757 33.537 31.823 -0.071 0.000 1.009 493 V HN 0.694 nan 8.190 nan 0.000 0.426 494 L N 3.808 124.973 121.223 -0.096 0.000 2.473 494 L HA 0.798 5.138 4.340 0.000 0.000 0.268 494 L C 0.341 177.109 176.870 -0.170 0.000 1.215 494 L CA 1.544 56.274 54.840 -0.183 0.000 0.823 494 L CB 0.741 42.649 42.059 -0.251 0.000 1.099 494 L HN 1.482 nan 8.230 nan 0.000 0.483 495 A N 2.887 125.593 122.820 -0.190 0.000 2.540 495 A HA 0.668 4.989 4.320 0.000 0.000 0.291 495 A C -1.643 175.864 177.584 -0.127 0.000 1.083 495 A CA -0.792 51.159 52.037 -0.143 0.000 0.650 495 A CB 0.968 19.887 19.000 -0.136 0.000 1.292 495 A HN 0.586 nan 8.150 nan 0.000 0.435 496 E N 0.265 120.411 120.200 -0.090 0.000 2.158 496 E HA 0.582 4.932 4.350 0.000 0.000 0.271 496 E C -0.648 175.928 176.600 -0.039 0.000 0.911 496 E CA -0.536 55.826 56.400 -0.064 0.000 0.767 496 E CB 2.102 31.770 29.700 -0.053 0.000 1.120 496 E HN 0.930 nan 8.360 nan 0.000 0.405 497 A N 3.905 126.711 122.820 -0.023 0.000 2.273 497 A HA 0.521 4.842 4.320 0.000 0.000 0.315 497 A C -0.346 177.239 177.584 0.002 0.000 1.256 497 A CA -0.662 51.373 52.037 -0.004 0.000 0.851 497 A CB 0.038 19.044 19.000 0.011 0.000 1.172 497 A HN 0.474 nan 8.150 nan 0.000 0.508 498 I N 1.919 122.492 120.570 0.004 0.000 2.395 498 I HA 0.466 4.636 4.170 0.000 0.000 0.289 498 I C 1.334 177.456 176.117 0.009 0.000 1.023 498 I CA 0.823 62.125 61.300 0.004 0.000 1.350 498 I CB 1.206 39.208 38.000 0.003 0.000 1.409 498 I HN 1.001 nan 8.210 nan 0.000 0.507 499 G N 5.504 114.308 108.800 0.006 0.000 2.366 499 G HA2 -0.256 3.704 3.960 0.000 0.000 0.299 499 G HA3 -0.256 3.704 3.960 0.000 0.000 0.299 499 G C 0.883 175.788 174.900 0.009 0.000 1.020 499 G CA 0.309 45.412 45.100 0.006 0.000 1.026 499 G HN 0.680 nan 8.290 nan 0.000 0.512 500 L N -0.727 120.505 121.223 0.014 0.000 2.012 500 L HA -0.005 4.335 4.340 0.000 0.000 0.210 500 L C 1.682 178.557 176.870 0.008 0.000 1.073 500 L CA 1.651 56.504 54.840 0.022 0.000 0.748 500 L CB -0.153 41.926 42.059 0.033 0.000 0.891 500 L HN 0.496 nan 8.230 nan 0.000 0.431 501 D N -0.457 119.945 120.400 0.002 0.000 2.264 501 D HA 0.029 4.669 4.640 0.000 0.000 0.250 501 D C 0.883 177.175 176.300 -0.013 0.000 1.113 501 D CA -0.173 53.821 54.000 -0.010 0.000 0.871 501 D CB 1.073 41.869 40.800 -0.008 0.000 1.167 501 D HN -0.182 nan 8.370 nan 0.000 0.447 502 K N 2.659 123.046 120.400 -0.023 0.000 2.280 502 K HA -0.101 4.219 4.320 0.000 0.000 0.202 502 K C 0.495 177.085 176.600 -0.017 0.000 1.047 502 K CA 0.890 57.164 56.287 -0.022 0.000 0.942 502 K CB -0.002 32.480 32.500 -0.031 0.000 0.739 502 K HN 0.502 nan 8.250 nan 0.000 0.457 503 D N 0.230 120.620 120.400 -0.017 0.000 2.340 503 D HA -0.012 4.628 4.640 0.000 0.000 0.220 503 D C -0.083 176.212 176.300 -0.009 0.000 1.039 503 D CA 0.600 54.591 54.000 -0.014 0.000 0.866 503 D CB 0.355 41.146 40.800 -0.015 0.000 0.913 503 D HN -0.105 nan 8.370 nan 0.000 0.523 504 K N 0.333 120.728 120.400 -0.008 0.000 2.920 504 K HA 0.220 4.540 4.320 0.000 0.000 0.175 504 K C -2.208 174.390 176.600 -0.003 0.000 1.099 504 K CA -1.412 54.873 56.287 -0.004 0.000 0.939 504 K CB 1.746 34.244 32.500 -0.002 0.000 1.148 504 K HN -0.088 nan 8.250 nan 0.000 0.613 505 P HA -0.050 nan 4.420 nan 0.000 0.222 505 P C 0.473 177.773 177.300 -0.000 0.000 1.147 505 P CA 1.014 64.113 63.100 -0.002 0.000 0.790 505 P CB 0.415 32.113 31.700 -0.003 0.000 0.780 506 N N -1.633 117.067 118.700 -0.000 0.000 2.184 506 N HA 0.073 4.813 4.740 0.000 0.000 0.206 506 N C 0.133 175.643 175.510 0.000 0.000 1.151 506 N CA 0.048 53.097 53.050 -0.000 0.000 0.878 506 N CB 0.346 38.832 38.487 -0.001 0.000 1.014 506 N HN 0.006 nan 8.380 nan 0.000 0.512 507 R N 1.410 121.910 120.500 0.001 0.000 2.267 507 R HA 0.252 4.592 4.340 0.000 0.000 0.319 507 R C -0.298 176.003 176.300 0.003 0.000 1.067 507 R CA -0.329 55.772 56.100 0.002 0.000 0.936 507 R CB 0.790 31.092 30.300 0.003 0.000 1.006 507 R HN -0.182 nan 8.270 nan 0.000 0.452 508 V N 3.802 123.717 119.914 0.001 0.000 2.488 508 V HA 0.178 4.298 4.120 0.000 0.000 0.277 508 V C 0.577 176.671 176.094 0.001 0.000 1.046 508 V CA -0.009 62.290 62.300 -0.002 0.000 0.986 508 V CB 1.399 33.217 31.823 -0.008 0.000 0.989 508 V HN 0.650 nan 8.190 nan 0.000 0.475 509 T N 5.702 120.257 114.554 0.002 0.000 2.792 509 T HA 0.339 4.689 4.350 0.000 0.000 0.280 509 T C -0.112 174.586 174.700 -0.004 0.000 0.990 509 T CA -0.741 61.365 62.100 0.011 0.000 0.960 509 T CB 0.941 69.823 68.868 0.023 0.000 0.939 509 T HN 0.558 nan 8.240 nan 0.000 0.439 510 K N 2.555 122.953 120.400 -0.004 0.000 2.412 510 K HA 0.461 4.781 4.320 0.000 0.000 0.281 510 K C 0.170 176.758 176.600 -0.020 0.000 1.027 510 K CA -0.326 55.921 56.287 -0.066 0.000 0.989 510 K CB 0.547 33.000 32.500 -0.079 0.000 0.935 510 K HN 0.487 nan 8.250 nan 0.000 0.475 511 V N -1.575 118.292 119.914 -0.079 0.000 3.165 511 V HA 0.864 4.984 4.120 0.000 0.000 0.309 511 V C -1.323 174.754 176.094 -0.029 0.000 1.267 511 V CA -1.249 61.057 62.300 0.010 0.000 1.067 511 V CB 1.838 33.672 31.823 0.018 0.000 1.082 511 V HN 0.737 nan 8.190 nan 0.000 0.451 512 A N 0.538 123.391 122.820 0.055 0.000 2.355 512 A HA 0.916 5.236 4.320 0.000 0.000 0.317 512 A C -0.910 176.680 177.584 0.010 0.000 1.094 512 A CA -0.714 51.349 52.037 0.044 0.000 0.764 512 A CB 1.758 20.840 19.000 0.136 0.000 1.230 512 A HN 1.473 nan 8.150 nan 0.000 0.448 513 V N 2.316 122.209 119.914 -0.034 0.000 2.487 513 V HA 0.440 4.560 4.120 0.000 0.000 0.298 513 V C 0.009 176.086 176.094 -0.029 0.000 1.028 513 V CA -0.661 61.605 62.300 -0.057 0.000 0.860 513 V CB 1.667 33.378 31.823 -0.186 0.000 0.991 513 V HN 0.941 nan 8.190 nan 0.000 0.427 514 K N 5.930 126.343 120.400 0.022 0.000 2.138 514 K HA 0.891 5.211 4.320 0.000 0.000 0.263 514 K C -0.638 176.019 176.600 0.096 0.000 0.965 514 K CA -0.573 55.742 56.287 0.046 0.000 0.868 514 K CB 1.387 33.918 32.500 0.052 0.000 1.083 514 K HN 0.849 nan 8.250 nan 0.000 0.443 515 M N 1.931 121.591 119.600 0.100 0.000 2.773 515 M HA 0.378 4.858 4.480 0.000 0.000 0.270 515 M C -1.566 174.802 176.300 0.114 0.000 1.238 515 M CA -1.114 54.283 55.300 0.161 0.000 0.832 515 M CB 1.094 33.853 32.600 0.265 0.000 1.672 515 M HN 0.310 nan 8.290 nan 0.000 0.480 516 L N 1.759 123.049 121.223 0.112 0.000 2.436 516 L HA 0.445 4.785 4.340 0.000 0.000 0.265 516 L C 0.447 177.376 176.870 0.097 0.000 1.168 516 L CA -0.516 54.381 54.840 0.094 0.000 0.815 516 L CB 0.547 42.648 42.059 0.070 0.000 1.109 516 L HN 0.702 nan 8.230 nan 0.000 0.462 517 K N 0.296 120.759 120.400 0.104 0.000 2.318 517 K HA 0.183 4.503 4.320 0.000 0.000 0.243 517 K C 1.229 177.881 176.600 0.087 0.000 1.047 517 K CA -0.351 55.993 56.287 0.094 0.000 0.937 517 K CB 0.672 33.234 32.500 0.103 0.000 1.225 517 K HN 0.594 nan 8.250 nan 0.000 0.506 518 S N 1.159 116.904 115.700 0.076 0.000 2.383 518 S HA -0.143 4.327 4.470 0.000 0.000 0.227 518 S C 1.014 175.656 174.600 0.070 0.000 1.026 518 S CA 1.502 59.739 58.200 0.063 0.000 0.981 518 S CB -0.257 62.974 63.200 0.052 0.000 0.818 518 S HN 0.764 nan 8.310 nan 0.000 0.472 519 D N 1.831 122.292 120.400 0.102 0.000 2.538 519 D HA 0.333 4.973 4.640 0.000 0.000 0.234 519 D C 0.164 176.536 176.300 0.121 0.000 1.191 519 D CA -0.224 53.846 54.000 0.116 0.000 0.828 519 D CB -0.198 40.697 40.800 0.159 0.000 0.981 519 D HN 0.282 nan 8.370 nan 0.000 0.490 520 A N 0.905 123.778 122.820 0.088 0.000 2.425 520 A HA 0.461 4.782 4.320 0.000 0.000 0.249 520 A C 0.897 178.459 177.584 -0.037 0.000 1.084 520 A CA -0.228 51.832 52.037 0.038 0.000 0.781 520 A CB 0.401 19.433 19.000 0.054 0.000 1.019 520 A HN 0.398 nan 8.150 nan 0.000 0.490 521 T N -0.050 114.436 114.554 -0.113 0.000 2.884 521 T HA 0.445 4.795 4.350 0.000 0.000 0.277 521 T C 0.735 175.388 174.700 -0.078 0.000 0.976 521 T CA -0.009 62.023 62.100 -0.113 0.000 0.956 521 T CB 0.594 69.354 68.868 -0.179 0.000 1.113 521 T HN 0.551 nan 8.240 nan 0.000 0.554 522 E N 0.314 120.473 120.200 -0.067 0.000 2.038 522 E HA -0.076 4.274 4.350 0.000 0.000 0.195 522 E C 2.009 178.577 176.600 -0.054 0.000 1.000 522 E CA 1.323 57.693 56.400 -0.050 0.000 0.803 522 E CB -0.396 29.278 29.700 -0.044 0.000 0.750 522 E HN 0.701 nan 8.360 nan 0.000 0.448 523 K N 1.180 121.538 120.400 -0.069 0.000 2.059 523 K HA -0.214 4.106 4.320 0.000 0.000 0.212 523 K C 1.472 178.035 176.600 -0.061 0.000 1.050 523 K CA 2.000 58.246 56.287 -0.067 0.000 0.927 523 K CB -0.499 31.950 32.500 -0.086 0.000 0.714 523 K HN 0.088 nan 8.250 nan 0.000 0.447 524 D N 0.006 120.360 120.400 -0.077 0.000 2.149 524 D HA -0.170 4.470 4.640 0.000 0.000 0.198 524 D C 1.869 178.158 176.300 -0.019 0.000 0.990 524 D CA 1.179 55.153 54.000 -0.044 0.000 0.839 524 D CB -0.197 40.577 40.800 -0.042 0.000 0.948 524 D HN 0.201 nan 8.370 nan 0.000 0.460 525 L N 1.204 122.413 121.223 -0.024 0.000 2.046 525 L HA -0.176 4.164 4.340 0.000 0.000 0.208 525 L C 2.361 179.220 176.870 -0.018 0.000 1.077 525 L CA 1.964 56.794 54.840 -0.016 0.000 0.747 525 L CB -0.746 41.300 42.059 -0.022 0.000 0.896 525 L HN 0.012 nan 8.230 nan 0.000 0.432 526 S N -1.608 114.077 115.700 -0.025 0.000 2.402 526 S HA -0.161 4.309 4.470 0.000 0.000 0.229 526 S C 1.680 176.266 174.600 -0.023 0.000 1.021 526 S CA 1.049 59.234 58.200 -0.025 0.000 0.974 526 S CB -0.699 62.484 63.200 -0.028 0.000 0.800 526 S HN 0.538 nan 8.310 nan 0.000 0.484 527 D N 1.452 121.839 120.400 -0.022 0.000 2.117 527 D HA -0.013 4.628 4.640 0.000 0.000 0.198 527 D C 1.878 178.171 176.300 -0.011 0.000 0.982 527 D CA 0.880 54.869 54.000 -0.019 0.000 0.828 527 D CB -0.474 40.317 40.800 -0.014 0.000 0.967 527 D HN 0.405 nan 8.370 nan 0.000 0.464 528 L N 0.851 122.072 121.223 -0.004 0.000 2.109 528 L HA -0.087 4.253 4.340 0.000 0.000 0.207 528 L C 1.989 178.854 176.870 -0.009 0.000 1.086 528 L CA 1.031 55.873 54.840 0.004 0.000 0.760 528 L CB -0.275 41.794 42.059 0.016 0.000 0.910 528 L HN -0.085 nan 8.230 nan 0.000 0.437 529 I N -0.855 119.705 120.570 -0.017 0.000 2.142 529 I HA -0.288 3.882 4.170 0.000 0.000 0.240 529 I C 2.705 178.801 176.117 -0.035 0.000 1.078 529 I CA 1.732 63.017 61.300 -0.025 0.000 1.343 529 I CB -1.580 36.405 38.000 -0.024 0.000 1.046 529 I HN 0.432 nan 8.210 nan 0.000 0.405 530 S N 0.513 116.194 115.700 -0.031 0.000 2.359 530 S HA -0.304 4.166 4.470 0.000 0.000 0.223 530 S C 2.070 176.647 174.600 -0.037 0.000 1.039 530 S CA 2.174 60.353 58.200 -0.035 0.000 1.042 530 S CB -0.405 62.776 63.200 -0.031 0.000 0.915 530 S HN 0.486 nan 8.310 nan 0.000 0.439 531 E N -0.012 120.175 120.200 -0.022 0.000 2.114 531 E HA -0.252 4.098 4.350 0.000 0.000 0.199 531 E C 2.169 178.742 176.600 -0.044 0.000 1.008 531 E CA 1.711 58.109 56.400 -0.002 0.000 0.810 531 E CB -0.308 29.404 29.700 0.020 0.000 0.739 531 E HN 0.738 nan 8.360 nan 0.000 0.456 532 M N 0.211 119.771 119.600 -0.067 0.000 2.175 532 M HA -0.148 4.332 4.480 0.000 0.000 0.264 532 M C 1.601 177.792 176.300 -0.183 0.000 1.063 532 M CA 1.403 56.626 55.300 -0.128 0.000 1.119 532 M CB 0.127 32.665 32.600 -0.103 0.000 1.377 532 M HN -0.017 nan 8.290 nan 0.000 0.415 533 E N 0.312 120.435 120.200 -0.128 0.000 2.107 533 E HA -0.187 4.163 4.350 0.000 0.000 0.191 533 E C 1.829 178.346 176.600 -0.138 0.000 0.982 533 E CA 1.251 57.577 56.400 -0.124 0.000 0.809 533 E CB -0.534 29.121 29.700 -0.075 0.000 0.756 533 E HN 0.494 nan 8.360 nan 0.000 0.459 534 M N 0.276 119.801 119.600 -0.125 0.000 2.080 534 M HA -0.093 4.387 4.480 0.000 0.000 0.260 534 M C 2.101 178.251 176.300 -0.250 0.000 1.068 534 M CA 1.475 56.693 55.300 -0.138 0.000 1.109 534 M CB -0.262 32.288 32.600 -0.083 0.000 1.342 534 M HN 0.018 nan 8.290 nan 0.000 0.405 535 M N -0.896 118.513 119.600 -0.319 0.000 2.374 535 M HA -0.206 4.274 4.480 0.000 0.000 0.264 535 M C 1.727 177.824 176.300 -0.338 0.000 1.067 535 M CA 1.374 56.424 55.300 -0.417 0.000 1.103 535 M CB -0.370 32.004 32.600 -0.377 0.000 1.402 535 M HN 0.195 nan 8.290 nan 0.000 0.444 536 K N -0.196 120.014 120.400 -0.316 0.000 2.186 536 K HA 0.023 4.343 4.320 0.000 0.000 0.202 536 K C 2.012 178.567 176.600 -0.075 0.000 1.052 536 K CA 0.766 56.901 56.287 -0.253 0.000 0.965 536 K CB -0.097 32.237 32.500 -0.276 0.000 0.746 536 K HN 0.307 nan 8.250 nan 0.000 0.457 537 M N 1.132 120.678 119.600 -0.090 0.000 2.349 537 M HA -0.011 4.469 4.480 0.000 0.000 0.266 537 M C 1.688 177.974 176.300 -0.023 0.000 1.076 537 M CA 1.387 56.663 55.300 -0.040 0.000 1.126 537 M CB -0.030 32.536 32.600 -0.056 0.000 1.392 537 M HN 0.080 nan 8.290 nan 0.000 0.440 538 I N 0.446 120.972 120.570 -0.073 0.000 2.406 538 I HA 0.023 4.193 4.170 0.000 0.000 0.249 538 I C 1.252 177.427 176.117 0.098 0.000 1.122 538 I CA 0.758 62.029 61.300 -0.050 0.000 1.431 538 I CB -0.511 37.387 38.000 -0.170 0.000 1.087 538 I HN 0.500 nan 8.210 nan 0.000 0.424 539 G N 0.532 109.382 108.800 0.084 0.000 2.746 539 G HA2 -0.095 3.865 3.960 0.000 0.000 0.685 539 G HA3 -0.095 3.865 3.960 0.000 0.000 0.685 539 G C -0.276 174.715 174.900 0.151 0.000 1.350 539 G CA -0.389 44.811 45.100 0.167 0.000 0.837 539 G HN 0.444 nan 8.290 nan 0.000 0.564 540 K N 0.665 121.116 120.400 0.085 0.000 2.270 540 K HA 0.679 4.999 4.320 0.000 0.000 0.276 540 K C 0.162 176.662 176.600 -0.167 0.000 1.023 540 K CA 0.571 56.853 56.287 -0.009 0.000 0.955 540 K CB 0.973 33.471 32.500 -0.004 0.000 0.975 540 K HN 1.562 nan 8.250 nan 0.000 0.471 541 H N 1.285 120.188 119.070 -0.278 0.000 3.038 541 H HA 0.248 4.804 4.556 0.000 0.000 0.362 541 H C 0.508 175.700 175.328 -0.225 0.000 1.167 541 H CA -0.649 55.143 56.048 -0.427 0.000 1.197 541 H CB 2.223 31.553 29.762 -0.720 0.000 1.840 541 H HN 0.581 nan 8.280 nan 0.000 0.540 542 K N 2.997 123.006 120.400 -0.651 0.000 2.144 542 K HA -0.165 4.155 4.320 0.000 0.000 0.209 542 K C 0.200 176.773 176.600 -0.046 0.000 1.047 542 K CA 2.244 58.341 56.287 -0.315 0.000 0.927 542 K CB -0.103 32.158 32.500 -0.398 0.000 0.716 542 K HN 0.611 nan 8.250 nan 0.000 0.454 543 N N -0.759 118.088 118.700 0.244 0.000 2.275 543 N HA 0.284 5.024 4.740 0.000 0.000 0.236 543 N C -0.950 174.633 175.510 0.121 0.000 1.154 543 N CA -0.169 52.971 53.050 0.150 0.000 0.866 543 N CB 0.768 39.316 38.487 0.102 0.000 1.093 543 N HN 0.054 nan 8.380 nan 0.000 0.515 544 I N 0.833 121.489 120.570 0.144 0.000 2.498 544 I HA 0.287 4.457 4.170 0.000 0.000 0.290 544 I C -0.505 175.683 176.117 0.119 0.000 1.032 544 I CA -1.166 60.230 61.300 0.159 0.000 1.073 544 I CB 2.094 40.205 38.000 0.185 0.000 1.251 544 I HN -0.048 nan 8.210 nan 0.000 0.426 545 I N 6.755 127.415 120.570 0.150 0.000 2.741 545 I HA -0.075 4.095 4.170 0.000 0.000 0.288 545 I C 0.222 176.383 176.117 0.074 0.000 1.192 545 I CA 0.731 62.092 61.300 0.102 0.000 1.426 545 I CB -0.153 37.919 38.000 0.120 0.000 1.367 545 I HN 0.512 nan 8.210 nan 0.000 0.563 546 N N 6.467 125.194 118.700 0.044 0.000 2.479 546 N HA 0.314 5.054 4.740 0.000 0.000 0.285 546 N C -0.953 174.571 175.510 0.022 0.000 1.075 546 N CA -0.898 52.168 53.050 0.028 0.000 0.967 546 N CB 1.051 39.561 38.487 0.039 0.000 1.137 546 N HN 0.436 nan 8.380 nan 0.000 0.472 547 L N 3.285 124.485 121.223 -0.038 0.000 2.360 547 L HA 0.142 4.482 4.340 0.000 0.000 0.276 547 L C 0.350 177.262 176.870 0.071 0.000 1.121 547 L CA 0.385 55.167 54.840 -0.096 0.000 0.845 547 L CB 0.443 42.269 42.059 -0.388 0.000 1.143 547 L HN 0.642 nan 8.230 nan 0.000 0.452 548 L N 4.703 126.001 121.223 0.125 0.000 2.298 548 L HA 0.486 4.826 4.340 0.000 0.000 0.209 548 L C 1.098 178.189 176.870 0.370 0.000 1.084 548 L CA 0.509 55.490 54.840 0.236 0.000 0.816 548 L CB -0.353 41.790 42.059 0.141 0.000 0.967 548 L HN 0.872 nan 8.230 nan 0.000 0.460 549 G N -0.918 108.062 108.800 0.301 0.000 2.336 549 G HA2 0.588 4.548 3.960 0.000 0.000 0.286 549 G HA3 0.588 4.548 3.960 0.000 0.000 0.286 549 G C -2.156 172.864 174.900 0.201 0.000 1.269 549 G CA 0.037 45.361 45.100 0.374 0.000 0.873 549 G HN 0.186 nan 8.290 nan 0.000 0.494 550 A N -2.039 120.903 122.820 0.203 0.000 2.601 550 A HA 0.656 4.976 4.320 0.000 0.000 0.291 550 A C -1.362 176.307 177.584 0.142 0.000 1.075 550 A CA -0.018 52.108 52.037 0.148 0.000 0.671 550 A CB 1.076 20.134 19.000 0.096 0.000 1.277 550 A HN 1.812 nan 8.150 nan 0.000 0.417 551 C N 1.697 121.076 119.300 0.131 0.000 2.335 551 C HA 0.604 5.064 4.460 0.000 0.000 0.318 551 C C 1.508 176.485 174.990 -0.021 0.000 1.150 551 C CA 0.309 59.371 59.018 0.074 0.000 1.466 551 C CB -0.140 27.681 27.740 0.134 0.000 2.024 551 C HN 1.018 nan 8.230 nan 0.000 0.429 552 T N -1.367 113.181 114.554 -0.011 0.000 2.969 552 T HA 0.110 4.460 4.350 0.000 0.000 0.250 552 T C 0.448 175.120 174.700 -0.046 0.000 1.021 552 T CA 0.278 62.358 62.100 -0.033 0.000 1.003 552 T CB 0.191 69.059 68.868 -0.000 0.000 1.040 552 T HN 0.556 nan 8.240 nan 0.000 0.492 553 Q N 2.115 121.895 119.800 -0.034 0.000 2.230 553 Q HA 0.255 4.595 4.340 0.000 0.000 0.248 553 Q C -0.457 175.516 176.000 -0.045 0.000 0.915 553 Q CA -0.142 55.642 55.803 -0.031 0.000 0.900 553 Q CB 0.778 29.509 28.738 -0.011 0.000 1.229 553 Q HN 0.435 nan 8.270 nan 0.000 0.439 554 D N 1.238 121.615 120.400 -0.040 0.000 2.755 554 D HA -0.189 4.451 4.640 0.000 0.000 0.227 554 D C 0.402 176.667 176.300 -0.059 0.000 1.211 554 D CA 1.490 55.466 54.000 -0.039 0.000 0.663 554 D CB -1.050 39.736 40.800 -0.024 0.000 0.983 554 D HN 0.848 nan 8.370 nan 0.000 0.407 555 G N -0.058 108.691 108.800 -0.086 0.000 2.352 555 G HA2 0.296 4.256 3.960 0.000 0.000 0.283 555 G HA3 0.296 4.256 3.960 0.000 0.000 0.283 555 G C -2.958 171.824 174.900 -0.196 0.000 1.308 555 G CA -0.712 44.313 45.100 -0.124 0.000 0.892 555 G HN 0.104 nan 8.290 nan 0.000 0.504 556 P HA 0.431 nan 4.420 nan 0.000 0.271 556 P C -0.328 176.634 177.300 -0.563 0.000 1.216 556 P CA -0.346 62.537 63.100 -0.362 0.000 0.776 556 P CB 1.433 32.947 31.700 -0.310 0.000 0.881 557 L N 4.740 125.792 121.223 -0.285 0.000 2.418 557 L HA 0.179 4.519 4.340 0.000 0.000 0.274 557 L C -1.087 175.739 176.870 -0.073 0.000 1.135 557 L CA 0.072 54.806 54.840 -0.177 0.000 0.870 557 L CB -0.948 41.076 42.059 -0.059 0.000 1.154 557 L HN 0.176 nan 8.230 nan 0.000 0.462 558 Y N 4.560 124.868 120.300 0.013 0.000 2.328 558 Y HA 0.496 5.047 4.550 0.000 0.000 0.336 558 Y C -0.179 175.728 175.900 0.013 0.000 0.960 558 Y CA -1.246 56.863 58.100 0.015 0.000 1.134 558 Y CB 1.807 40.278 38.460 0.019 0.000 1.166 558 Y HN 0.282 nan 8.280 nan 0.000 0.464 559 V N 6.113 126.132 119.914 0.175 0.000 2.333 559 V HA 0.367 4.487 4.120 0.000 0.000 0.274 559 V C 0.035 176.171 176.094 0.069 0.000 1.028 559 V CA -0.682 61.666 62.300 0.080 0.000 0.851 559 V CB 0.676 32.522 31.823 0.040 0.000 1.000 559 V HN 0.546 nan 8.190 nan 0.000 0.456 560 I N 6.670 127.280 120.570 0.067 0.000 2.315 560 I HA 0.563 4.733 4.170 0.000 0.000 0.291 560 I C 0.014 176.162 176.117 0.051 0.000 1.006 560 I CA -0.450 60.885 61.300 0.057 0.000 1.265 560 I CB 1.434 39.479 38.000 0.077 0.000 1.387 560 I HN 0.519 nan 8.210 nan 0.000 0.475 561 V N 1.968 121.913 119.914 0.051 0.000 3.141 561 V HA 0.526 4.646 4.120 0.000 0.000 0.312 561 V C -0.199 175.943 176.094 0.081 0.000 1.157 561 V CA -0.982 61.353 62.300 0.058 0.000 1.041 561 V CB 1.802 33.658 31.823 0.055 0.000 1.071 561 V HN 0.828 nan 8.190 nan 0.000 0.441 562 E N 1.028 121.276 120.200 0.080 0.000 2.442 562 E HA 0.029 4.379 4.350 0.000 0.000 0.262 562 E C -1.429 175.249 176.600 0.130 0.000 1.004 562 E CA -0.277 56.178 56.400 0.093 0.000 0.928 562 E CB 0.455 30.191 29.700 0.059 0.000 0.937 562 E HN 0.799 nan 8.360 nan 0.000 0.446 563 Y N 3.403 123.706 120.300 0.005 0.000 2.350 563 Y HA 0.414 4.964 4.550 0.000 0.000 0.340 563 Y C -0.683 175.213 175.900 -0.006 0.000 1.006 563 Y CA -0.975 57.124 58.100 -0.002 0.000 1.166 563 Y CB 0.924 39.381 38.460 -0.004 0.000 1.168 563 Y HN 0.488 nan 8.280 nan 0.000 0.502 564 A N 4.776 127.309 122.820 -0.477 0.000 2.444 564 A HA 0.342 4.662 4.320 0.000 0.000 0.332 564 A C 1.034 178.152 177.584 -0.775 0.000 1.430 564 A CA 0.049 51.788 52.037 -0.496 0.000 0.975 564 A CB -0.541 18.322 19.000 -0.229 0.000 1.147 564 A HN 0.993 nan 8.150 nan 0.000 0.524 565 S N 1.922 117.055 115.700 -0.944 0.000 2.528 565 S HA -0.112 4.358 4.470 0.000 0.000 0.244 565 S C 0.996 175.457 174.600 -0.232 0.000 0.982 565 S CA 1.414 59.225 58.200 -0.648 0.000 0.953 565 S CB -0.234 62.774 63.200 -0.320 0.000 0.754 565 S HN 0.666 nan 8.310 nan 0.000 0.529 566 K N 0.834 121.116 120.400 -0.196 0.000 2.387 566 K HA 0.364 4.684 4.320 0.000 0.000 0.203 566 K C 1.080 177.660 176.600 -0.032 0.000 1.030 566 K CA 0.227 56.477 56.287 -0.063 0.000 1.099 566 K CB 0.662 33.152 32.500 -0.016 0.000 0.863 566 K HN 0.481 nan 8.250 nan 0.000 0.529 567 G N 2.745 111.499 108.800 -0.077 0.000 2.642 567 G HA2 -0.310 3.650 3.960 0.000 0.000 0.231 567 G HA3 -0.310 3.650 3.960 0.000 0.000 0.231 567 G C -0.534 174.338 174.900 -0.046 0.000 1.338 567 G CA -0.207 44.871 45.100 -0.036 0.000 0.883 567 G HN 0.502 nan 8.290 nan 0.000 0.570 568 N N -0.440 118.250 118.700 -0.017 0.000 2.483 568 N HA 0.483 5.223 4.740 0.000 0.000 0.269 568 N C 1.285 176.797 175.510 0.004 0.000 1.209 568 N CA -0.079 52.956 53.050 -0.025 0.000 0.969 568 N CB 1.091 39.566 38.487 -0.019 0.000 1.173 568 N HN 0.934 nan 8.380 nan 0.000 0.475 569 L N 0.612 121.824 121.223 -0.017 0.000 2.081 569 L HA -0.104 4.236 4.340 0.000 0.000 0.212 569 L C 2.442 179.365 176.870 0.088 0.000 1.080 569 L CA 1.725 56.579 54.840 0.022 0.000 0.754 569 L CB -0.752 41.296 42.059 -0.018 0.000 0.893 569 L HN 0.828 nan 8.230 nan 0.000 0.433 570 R N -0.423 120.113 120.500 0.061 0.000 2.070 570 R HA -0.190 4.150 4.340 0.000 0.000 0.233 570 R C 2.129 178.467 176.300 0.063 0.000 1.137 570 R CA 2.025 58.168 56.100 0.071 0.000 0.945 570 R CB -0.235 30.109 30.300 0.074 0.000 0.845 570 R HN 0.542 nan 8.270 nan 0.000 0.430 571 E N -0.754 119.481 120.200 0.058 0.000 2.072 571 E HA -0.243 4.107 4.350 0.000 0.000 0.191 571 E C 1.800 178.428 176.600 0.047 0.000 0.985 571 E CA 1.321 57.745 56.400 0.039 0.000 0.801 571 E CB -0.317 29.402 29.700 0.033 0.000 0.750 571 E HN 0.410 nan 8.360 nan 0.000 0.452 572 Y N 1.805 122.071 120.300 -0.057 0.000 2.097 572 Y HA -0.253 4.297 4.550 -0.000 0.000 0.282 572 Y C 1.995 177.847 175.900 -0.079 0.000 1.152 572 Y CA 1.589 59.645 58.100 -0.072 0.000 1.136 572 Y CB -0.302 38.117 38.460 -0.068 0.000 0.975 572 Y HN -0.074 nan 8.280 nan 0.000 0.498 573 L N 0.056 121.290 121.223 0.019 0.000 2.017 573 L HA -0.285 4.055 4.340 0.000 0.000 0.208 573 L C 2.591 179.380 176.870 -0.136 0.000 1.073 573 L CA 1.794 56.572 54.840 -0.103 0.000 0.745 573 L CB -0.741 41.309 42.059 -0.017 0.000 0.894 573 L HN 0.331 nan 8.230 nan 0.000 0.432 574 Q N -0.168 119.586 119.800 -0.076 0.000 2.135 574 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 574 Q C 2.169 178.101 176.000 -0.114 0.000 0.981 574 Q CA 1.541 57.306 55.803 -0.063 0.000 0.856 574 Q CB -0.298 28.427 28.738 -0.022 0.000 0.902 574 Q HN 0.564 nan 8.270 nan 0.000 0.425 575 A N 0.632 123.341 122.820 -0.185 0.000 2.235 575 A HA -0.036 4.284 4.320 0.000 0.000 0.208 575 A C 1.363 178.711 177.584 -0.394 0.000 1.172 575 A CA 0.439 52.298 52.037 -0.297 0.000 0.786 575 A CB 0.129 18.956 19.000 -0.289 0.000 0.804 575 A HN 0.080 nan 8.150 nan 0.000 0.479 576 R N -0.347 119.971 120.500 -0.303 0.000 2.476 576 R HA 0.197 4.537 4.340 0.000 0.000 0.276 576 R C -0.010 176.224 176.300 -0.110 0.000 0.941 576 R CA -0.141 55.799 56.100 -0.266 0.000 1.088 576 R CB -0.024 30.065 30.300 -0.351 0.000 1.216 576 R HN 0.441 nan 8.270 nan 0.000 0.533 577 R N 1.726 122.197 120.500 -0.050 0.000 2.694 577 R HA 0.160 4.500 4.340 0.000 0.000 0.268 577 R C -2.113 174.322 176.300 0.225 0.000 1.061 577 R CA -1.275 54.860 56.100 0.059 0.000 1.133 577 R CB -0.100 30.242 30.300 0.070 0.000 1.020 577 R HN -0.108 nan 8.270 nan 0.000 0.475 578 P HA 0.101 nan 4.420 nan 0.000 0.274 578 P C -2.066 175.346 177.300 0.187 0.000 1.256 578 P CA -1.043 62.191 63.100 0.223 0.000 0.795 578 P CB 0.377 32.125 31.700 0.081 0.000 1.038 579 P HA 0.150 nan 4.420 nan 0.000 0.217 579 P C 0.161 177.302 177.300 -0.265 0.000 1.153 579 P CA 0.825 63.608 63.100 -0.528 0.000 0.843 579 P CB -0.068 31.332 31.700 -0.500 0.000 0.794 580 G N -1.147 107.585 108.800 -0.113 0.000 2.497 580 G HA2 -0.070 3.890 3.960 0.000 0.000 0.686 580 G HA3 -0.070 3.890 3.960 0.000 0.000 0.686 580 G C -1.255 173.656 174.900 0.019 0.000 1.288 580 G CA -1.009 44.042 45.100 -0.081 0.000 0.899 580 G HN 0.146 nan 8.290 nan 0.000 0.608 581 L N 1.073 122.320 121.223 0.039 0.000 2.417 581 L HA 0.398 4.738 4.340 0.000 0.000 0.268 581 L C 1.417 178.394 176.870 0.178 0.000 1.158 581 L CA 0.235 55.119 54.840 0.073 0.000 0.819 581 L CB 0.655 42.740 42.059 0.043 0.000 1.112 581 L HN 0.902 nan 8.230 nan 0.000 0.458 582 E N 0.064 120.324 120.200 0.100 0.000 3.799 582 E HA -0.270 4.080 4.350 0.000 0.000 0.320 582 E C -0.636 175.918 176.600 -0.076 0.000 0.760 582 E CA 1.345 57.764 56.400 0.033 0.000 1.153 582 E CB -1.386 28.350 29.700 0.059 0.000 1.589 582 E HN 0.339 nan 8.360 nan 0.000 0.448 583 F N 0.100 119.988 119.950 -0.104 0.000 2.538 583 F HA 0.586 5.113 4.527 -0.000 0.000 0.325 583 F C 0.641 176.328 175.800 -0.188 0.000 1.066 583 F CA -0.541 57.370 58.000 -0.149 0.000 0.946 583 F CB 2.137 41.024 39.000 -0.189 0.000 1.199 583 F HN -0.304 nan 8.300 nan 0.000 0.473 584 S N 1.062 116.724 115.700 -0.064 0.000 2.595 584 S HA 0.619 5.089 4.470 0.000 0.000 0.281 584 S C -1.342 173.161 174.600 -0.161 0.000 1.117 584 S CA -0.623 57.510 58.200 -0.111 0.000 0.873 584 S CB 1.436 64.599 63.200 -0.063 0.000 1.108 584 S HN 0.267 nan 8.310 nan 0.000 0.477 585 F N 2.415 122.322 119.950 -0.071 0.000 2.375 585 F HA 0.520 5.048 4.527 0.000 0.000 0.333 585 F C 0.663 176.393 175.800 -0.116 0.000 1.104 585 F CA -0.428 57.494 58.000 -0.131 0.000 1.149 585 F CB 0.848 39.602 39.000 -0.410 0.000 1.190 585 F HN 0.539 nan 8.300 nan 0.000 0.533 586 N N 2.257 121.092 118.700 0.226 0.000 2.249 586 N HA 0.443 5.183 4.740 0.000 0.000 0.296 586 N C -2.626 172.964 175.510 0.134 0.000 1.051 586 N CA -1.586 51.535 53.050 0.119 0.000 0.815 586 N CB 1.746 40.286 38.487 0.089 0.000 1.487 586 N HN 0.224 nan 8.380 nan 0.000 0.475 587 P HA 0.148 nan 4.420 nan 0.000 0.220 587 P C -0.899 176.414 177.300 0.022 0.000 1.778 587 P CA -0.156 62.973 63.100 0.048 0.000 0.912 587 P CB -0.826 30.899 31.700 0.042 0.000 1.861 588 S N -0.831 114.867 115.700 -0.004 0.000 3.628 588 S HA -0.234 4.236 4.470 0.000 0.000 0.373 588 S C 0.597 175.124 174.600 -0.121 0.000 0.968 588 S CA 0.788 58.944 58.200 -0.074 0.000 1.215 588 S CB -3.087 60.100 63.200 -0.021 0.000 0.912 588 S HN 0.813 nan 8.310 nan 0.000 0.495 589 H N -0.002 119.055 119.070 -0.021 0.000 3.045 589 H HA 0.287 4.843 4.556 0.000 0.000 0.372 589 H C 0.424 175.708 175.328 -0.073 0.000 1.298 589 H CA 0.132 56.130 56.048 -0.084 0.000 1.416 589 H CB 0.099 29.750 29.762 -0.186 0.000 1.369 589 H HN 0.411 nan 8.280 nan 0.000 0.604 590 N N 3.085 121.876 118.700 0.153 0.000 2.202 590 N HA -0.080 4.660 4.740 0.000 0.000 0.283 590 N C -1.491 174.078 175.510 0.098 0.000 1.391 590 N CA 0.126 53.223 53.050 0.078 0.000 0.910 590 N CB 0.302 38.799 38.487 0.017 0.000 1.267 590 N HN 0.674 nan 8.380 nan 0.000 0.493 591 P HA -0.051 nan 4.420 nan 0.000 0.249 591 P C 0.631 177.950 177.300 0.032 0.000 1.229 591 P CA 0.697 63.830 63.100 0.054 0.000 0.788 591 P CB 0.309 32.030 31.700 0.035 0.000 1.072 592 E N 0.427 120.639 120.200 0.021 0.000 2.385 592 E HA -0.036 4.314 4.350 0.000 0.000 0.194 592 E C 1.351 177.951 176.600 -0.000 0.000 1.013 592 E CA 0.376 56.783 56.400 0.011 0.000 0.866 592 E CB -0.372 29.334 29.700 0.011 0.000 0.832 592 E HN 0.259 nan 8.360 nan 0.000 0.500 593 E N 0.964 121.154 120.200 -0.017 0.000 2.474 593 E HA 0.021 4.371 4.350 0.000 0.000 0.195 593 E C -0.132 176.416 176.600 -0.086 0.000 1.039 593 E CA -0.133 56.236 56.400 -0.052 0.000 0.881 593 E CB 0.358 30.004 29.700 -0.089 0.000 0.970 593 E HN 0.248 nan 8.360 nan 0.000 0.486 594 Q N 1.365 121.137 119.800 -0.046 0.000 2.262 594 Q HA 0.090 4.430 4.340 0.000 0.000 0.272 594 Q C 0.148 176.124 176.000 -0.040 0.000 1.076 594 Q CA 0.449 56.226 55.803 -0.044 0.000 0.905 594 Q CB 0.286 29.033 28.738 0.014 0.000 1.182 594 Q HN 0.235 nan 8.270 nan 0.000 0.390 595 L N 1.637 122.818 121.223 -0.070 0.000 2.461 595 L HA 0.120 4.460 4.340 0.000 0.000 0.272 595 L C 1.003 177.866 176.870 -0.012 0.000 1.197 595 L CA -0.143 54.674 54.840 -0.038 0.000 0.836 595 L CB 0.102 42.126 42.059 -0.058 0.000 1.105 595 L HN 0.599 nan 8.230 nan 0.000 0.477 596 S N -0.223 115.482 115.700 0.008 0.000 2.745 596 S HA 0.308 4.778 4.470 0.000 0.000 0.292 596 S C 1.049 175.669 174.600 0.034 0.000 1.133 596 S CA -0.193 58.018 58.200 0.019 0.000 0.998 596 S CB 1.536 64.749 63.200 0.021 0.000 1.087 596 S HN 0.687 nan 8.310 nan 0.000 0.551 597 S N 0.519 116.249 115.700 0.050 0.000 2.399 597 S HA -0.181 4.289 4.470 0.000 0.000 0.231 597 S C 1.703 176.359 174.600 0.094 0.000 1.022 597 S CA 1.266 59.520 58.200 0.091 0.000 0.983 597 S CB -0.701 62.544 63.200 0.076 0.000 0.803 597 S HN 0.788 nan 8.310 nan 0.000 0.480 598 K N 2.244 122.678 120.400 0.057 0.000 2.025 598 K HA -0.104 4.216 4.320 0.000 0.000 0.207 598 K C 1.506 178.139 176.600 0.054 0.000 1.049 598 K CA 2.027 58.343 56.287 0.048 0.000 0.933 598 K CB -0.882 31.635 32.500 0.027 0.000 0.714 598 K HN 0.280 nan 8.250 nan 0.000 0.438 599 D N 0.518 120.946 120.400 0.047 0.000 2.178 599 D HA -0.141 4.499 4.640 0.000 0.000 0.201 599 D C 1.965 178.289 176.300 0.042 0.000 0.980 599 D CA 1.184 55.215 54.000 0.050 0.000 0.842 599 D CB -0.001 40.830 40.800 0.052 0.000 0.948 599 D HN 0.261 nan 8.370 nan 0.000 0.472 600 L N 0.452 121.685 121.223 0.017 0.000 2.072 600 L HA -0.119 4.221 4.340 0.000 0.000 0.205 600 L C 2.592 179.460 176.870 -0.004 0.000 1.079 600 L CA 0.556 55.343 54.840 -0.088 0.000 0.752 600 L CB -0.365 41.574 42.059 -0.200 0.000 0.906 600 L HN -0.078 nan 8.230 nan 0.000 0.436 601 V N -1.096 118.913 119.914 0.158 0.000 2.407 601 V HA -0.278 3.842 4.120 0.000 0.000 0.248 601 V C 2.685 178.886 176.094 0.179 0.000 1.055 601 V CA 1.929 64.368 62.300 0.232 0.000 1.049 601 V CB -0.488 31.438 31.823 0.172 0.000 0.662 601 V HN 0.441 nan 8.190 nan 0.000 0.455 602 S N -0.959 114.817 115.700 0.127 0.000 2.383 602 S HA -0.248 4.222 4.470 0.000 0.000 0.229 602 S C 2.012 176.725 174.600 0.189 0.000 1.030 602 S CA 2.108 60.406 58.200 0.163 0.000 1.002 602 S CB -0.534 62.730 63.200 0.106 0.000 0.829 602 S HN 0.694 nan 8.310 nan 0.000 0.467 603 C N 1.249 120.612 119.300 0.104 0.000 2.440 603 C HA 0.209 4.669 4.460 0.000 0.000 0.278 603 C C 3.036 178.088 174.990 0.103 0.000 1.295 603 C CA 0.429 59.482 59.018 0.058 0.000 1.738 603 C CB -1.603 26.130 27.740 -0.012 0.000 1.987 603 C HN 0.736 nan 8.230 nan 0.000 0.492 604 A N -0.581 122.331 122.820 0.152 0.000 1.897 604 A HA -0.153 4.168 4.320 0.000 0.000 0.215 604 A C 1.969 179.788 177.584 0.392 0.000 1.181 604 A CA 1.432 53.623 52.037 0.256 0.000 0.620 604 A CB -0.918 18.258 19.000 0.293 0.000 0.821 604 A HN 0.615 nan 8.150 nan 0.000 0.443 605 Y N 0.858 121.270 120.300 0.187 0.000 2.097 605 Y HA -0.274 4.276 4.550 -0.000 0.000 0.282 605 Y C 2.463 178.428 175.900 0.110 0.000 1.152 605 Y CA 2.328 60.515 58.100 0.144 0.000 1.136 605 Y CB -0.635 37.886 38.460 0.101 0.000 0.975 605 Y HN 0.442 nan 8.280 nan 0.000 0.498 606 Q N -0.805 119.018 119.800 0.039 0.000 2.135 606 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 606 Q C 2.303 178.264 176.000 -0.065 0.000 0.981 606 Q CA 2.050 57.798 55.803 -0.092 0.000 0.856 606 Q CB -0.313 28.428 28.738 0.005 0.000 0.902 606 Q HN 0.423 nan 8.270 nan 0.000 0.425 607 V N 0.691 120.632 119.914 0.044 0.000 2.453 607 V HA -0.208 3.912 4.120 0.000 0.000 0.247 607 V C 2.223 178.300 176.094 -0.028 0.000 1.048 607 V CA 1.559 63.897 62.300 0.063 0.000 1.049 607 V CB -0.847 31.106 31.823 0.217 0.000 0.672 607 V HN 0.360 nan 8.190 nan 0.000 0.457 608 A N 0.136 122.953 122.820 -0.006 0.000 1.902 608 A HA -0.217 4.103 4.320 0.000 0.000 0.217 608 A C 2.393 179.812 177.584 -0.274 0.000 1.181 608 A CA 1.705 53.598 52.037 -0.241 0.000 0.623 608 A CB -0.490 18.456 19.000 -0.090 0.000 0.818 608 A HN 0.471 nan 8.150 nan 0.000 0.443 609 R N -1.007 119.335 120.500 -0.263 0.000 2.096 609 R HA -0.122 4.218 4.340 0.000 0.000 0.235 609 R C 2.329 178.453 176.300 -0.294 0.000 1.127 609 R CA 1.188 57.137 56.100 -0.251 0.000 0.968 609 R CB -0.546 29.581 30.300 -0.288 0.000 0.861 609 R HN 0.550 nan 8.270 nan 0.000 0.440 610 G N 0.312 108.933 108.800 -0.298 0.000 2.403 610 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 610 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 610 G C 1.378 176.060 174.900 -0.363 0.000 1.154 610 G CA 0.188 45.053 45.100 -0.392 0.000 0.784 610 G HN 0.054 nan 8.290 nan 0.000 0.538 611 M N 0.564 119.870 119.600 -0.491 0.000 2.254 611 M HA 0.064 4.544 4.480 0.000 0.000 0.265 611 M C 2.183 178.071 176.300 -0.687 0.000 1.066 611 M CA 0.779 55.602 55.300 -0.794 0.000 1.123 611 M CB -0.812 30.765 32.600 -1.705 0.000 1.388 611 M HN 0.460 nan 8.290 nan 0.000 0.425 612 E N -0.486 119.434 120.200 -0.467 0.000 2.077 612 E HA -0.249 4.101 4.350 0.000 0.000 0.193 612 E C 2.034 178.527 176.600 -0.178 0.000 0.989 612 E CA 1.174 57.448 56.400 -0.210 0.000 0.800 612 E CB -0.183 29.455 29.700 -0.104 0.000 0.746 612 E HN 0.488 nan 8.360 nan 0.000 0.452 613 Y N 0.809 120.913 120.300 -0.328 0.000 2.200 613 Y HA -0.177 4.374 4.550 0.000 0.000 0.290 613 Y C 2.033 177.810 175.900 -0.205 0.000 1.137 613 Y CA 1.374 59.310 58.100 -0.273 0.000 1.163 613 Y CB -0.288 37.870 38.460 -0.504 0.000 0.988 613 Y HN 0.172 nan 8.280 nan 0.000 0.518 614 L N 0.790 121.847 121.223 -0.277 0.000 2.083 614 L HA -0.055 4.285 4.340 0.000 0.000 0.209 614 L C 2.355 179.090 176.870 -0.224 0.000 1.083 614 L CA 2.137 56.845 54.840 -0.221 0.000 0.752 614 L CB -1.287 40.753 42.059 -0.033 0.000 0.899 614 L HN 0.272 nan 8.230 nan 0.000 0.433 615 A N -1.050 121.612 122.820 -0.263 0.000 1.929 615 A HA -0.153 4.167 4.320 0.000 0.000 0.216 615 A C 2.454 179.816 177.584 -0.371 0.000 1.176 615 A CA 1.557 53.353 52.037 -0.402 0.000 0.628 615 A CB -1.013 17.721 19.000 -0.443 0.000 0.816 615 A HN 0.639 nan 8.150 nan 0.000 0.444 616 S N -0.693 114.817 115.700 -0.318 0.000 2.442 616 S HA -0.065 4.405 4.470 0.000 0.000 0.236 616 S C 1.431 175.843 174.600 -0.313 0.000 1.007 616 S CA 1.185 59.221 58.200 -0.273 0.000 0.965 616 S CB -0.155 62.912 63.200 -0.221 0.000 0.773 616 S HN 0.351 nan 8.310 nan 0.000 0.504 617 K N 0.912 121.083 120.400 -0.382 0.000 2.437 617 K HA 0.206 4.526 4.320 0.000 0.000 0.198 617 K C -0.322 176.082 176.600 -0.326 0.000 1.024 617 K CA 0.029 56.114 56.287 -0.336 0.000 1.148 617 K CB -0.043 32.241 32.500 -0.361 0.000 0.860 617 K HN 0.349 nan 8.250 nan 0.000 0.515 618 K N -0.521 119.712 120.400 -0.278 0.000 3.150 618 K HA -0.174 4.147 4.320 0.000 0.000 0.267 618 K C -0.847 175.768 176.600 0.025 0.000 1.028 618 K CA 0.382 56.566 56.287 -0.172 0.000 0.753 618 K CB -2.415 29.726 32.500 -0.599 0.000 1.288 618 K HN 0.207 nan 8.250 nan 0.000 0.473 619 C N 0.349 119.746 119.300 0.161 0.000 2.626 619 C HA 0.755 5.215 4.460 0.000 0.000 0.310 619 C C 0.292 175.437 174.990 0.259 0.000 1.191 619 C CA -1.245 57.874 59.018 0.167 0.000 1.517 619 C CB 0.932 28.737 27.740 0.108 0.000 2.102 619 C HN 0.552 nan 8.230 nan 0.000 0.479 620 I N 0.606 121.281 120.570 0.174 0.000 2.441 620 I HA 0.412 4.582 4.170 0.000 0.000 0.295 620 I C 1.078 177.312 176.117 0.195 0.000 0.994 620 I CA -0.256 61.169 61.300 0.209 0.000 1.144 620 I CB 1.035 39.104 38.000 0.114 0.000 1.314 620 I HN 0.771 nan 8.210 nan 0.000 0.445 621 H N 6.032 125.185 119.070 0.137 0.000 2.343 621 H HA 0.083 4.639 4.556 0.000 0.000 0.303 621 H C 0.784 176.126 175.328 0.024 0.000 1.068 621 H CA 1.729 57.811 56.048 0.058 0.000 1.359 621 H CB 0.415 30.167 29.762 -0.017 0.000 1.402 621 H HN 0.799 nan 8.280 nan 0.000 0.515 622 R N -0.534 120.104 120.500 0.229 0.000 3.922 622 R HA -0.169 4.171 4.340 0.000 0.000 0.447 622 R C -0.523 175.896 176.300 0.198 0.000 1.035 622 R CA 1.196 57.402 56.100 0.177 0.000 1.289 622 R CB -1.463 28.794 30.300 -0.072 0.000 1.906 622 R HN 0.332 nan 8.270 nan 0.000 0.540 623 D N 0.382 120.978 120.400 0.326 0.000 2.992 623 D HA 0.163 4.803 4.640 0.000 0.000 0.372 623 D C -1.155 175.300 176.300 0.258 0.000 1.374 623 D CA -0.375 53.760 54.000 0.226 0.000 0.769 623 D CB 0.312 41.129 40.800 0.030 0.000 1.215 623 D HN 0.010 nan 8.370 nan 0.000 0.473 624 L N 1.567 122.903 121.223 0.189 0.000 2.313 624 L HA 0.700 5.040 4.340 0.000 0.000 0.282 624 L C -0.529 176.340 176.870 -0.002 0.000 1.092 624 L CA 0.153 54.964 54.840 -0.049 0.000 0.831 624 L CB 0.633 42.732 42.059 0.067 0.000 1.159 624 L HN 0.190 nan 8.230 nan 0.000 0.442 625 A N 3.823 126.562 122.820 -0.135 0.000 2.608 625 A HA 0.699 5.019 4.320 0.000 0.000 0.292 625 A C 0.473 178.011 177.584 -0.077 0.000 1.066 625 A CA -0.124 51.778 52.037 -0.225 0.000 0.676 625 A CB 0.535 18.997 19.000 -0.897 0.000 1.277 625 A HN 0.953 nan 8.150 nan 0.000 0.413 626 A N 0.664 123.519 122.820 0.060 0.000 1.940 626 A HA -0.151 4.169 4.320 0.000 0.000 0.219 626 A C 1.888 179.459 177.584 -0.022 0.000 1.176 626 A CA 2.030 54.093 52.037 0.043 0.000 0.631 626 A CB -0.633 18.437 19.000 0.117 0.000 0.814 626 A HN 1.090 nan 8.150 nan 0.000 0.446 627 R N -0.630 119.830 120.500 -0.066 0.000 2.293 627 R HA 0.004 4.344 4.340 0.000 0.000 0.219 627 R C 0.338 176.584 176.300 -0.090 0.000 1.091 627 R CA 1.439 57.492 56.100 -0.077 0.000 1.004 627 R CB -0.389 29.841 30.300 -0.116 0.000 0.865 627 R HN 0.352 nan 8.270 nan 0.000 0.469 628 N N 0.570 119.200 118.700 -0.116 0.000 2.238 628 N HA 0.125 4.865 4.740 0.000 0.000 0.222 628 N C -1.110 174.331 175.510 -0.116 0.000 1.133 628 N CA 0.041 53.025 53.050 -0.110 0.000 0.854 628 N CB 1.541 39.959 38.487 -0.114 0.000 1.041 628 N HN -0.035 nan 8.380 nan 0.000 0.510 629 V N 2.215 122.074 119.914 -0.092 0.000 2.378 629 V HA 0.402 4.522 4.120 0.000 0.000 0.288 629 V C 0.076 176.119 176.094 -0.086 0.000 1.016 629 V CA -0.667 61.579 62.300 -0.089 0.000 0.840 629 V CB 1.957 33.735 31.823 -0.074 0.000 0.994 629 V HN 0.020 nan 8.190 nan 0.000 0.431 630 L N 5.094 126.265 121.223 -0.086 0.000 2.360 630 L HA 0.678 5.018 4.340 0.000 0.000 0.271 630 L C -0.495 176.280 176.870 -0.159 0.000 1.057 630 L CA -0.844 53.934 54.840 -0.104 0.000 0.803 630 L CB 1.821 43.833 42.059 -0.079 0.000 1.207 630 L HN 0.304 nan 8.230 nan 0.000 0.445 631 V N 0.303 120.089 119.914 -0.214 0.000 2.409 631 V HA 0.335 4.455 4.120 0.000 0.000 0.291 631 V C 0.437 176.379 176.094 -0.253 0.000 1.020 631 V CA -0.658 61.455 62.300 -0.312 0.000 0.848 631 V CB 1.638 33.102 31.823 -0.598 0.000 0.990 631 V HN 0.950 nan 8.190 nan 0.000 0.430 632 T N 0.692 115.118 114.554 -0.213 0.000 2.771 632 T HA 0.248 4.598 4.350 0.000 0.000 0.290 632 T C 1.090 175.699 174.700 -0.152 0.000 1.005 632 T CA 0.081 62.070 62.100 -0.185 0.000 0.944 632 T CB 1.050 69.838 68.868 -0.134 0.000 1.147 632 T HN 0.558 nan 8.240 nan 0.000 0.534 633 E N 1.070 121.195 120.200 -0.124 0.000 2.058 633 E HA -0.163 4.187 4.350 0.000 0.000 0.194 633 E C 1.255 177.830 176.600 -0.042 0.000 0.997 633 E CA 2.005 58.363 56.400 -0.070 0.000 0.801 633 E CB -0.722 28.949 29.700 -0.048 0.000 0.746 633 E HN 0.860 nan 8.360 nan 0.000 0.450 634 D N -0.552 119.820 120.400 -0.046 0.000 2.352 634 D HA 0.025 4.665 4.640 0.000 0.000 0.236 634 D C -0.350 175.928 176.300 -0.037 0.000 1.148 634 D CA 0.007 53.990 54.000 -0.028 0.000 0.844 634 D CB -0.448 40.339 40.800 -0.023 0.000 0.933 634 D HN 0.090 nan 8.370 nan 0.000 0.507 635 N N -0.845 117.812 118.700 -0.072 0.000 2.776 635 N HA -0.137 4.603 4.740 0.000 0.000 0.250 635 N C -0.839 174.590 175.510 -0.134 0.000 1.112 635 N CA 0.483 53.459 53.050 -0.122 0.000 0.733 635 N CB -1.720 36.753 38.487 -0.024 0.000 1.097 635 N HN 0.227 nan 8.380 nan 0.000 0.558 636 V N 1.551 121.394 119.914 -0.118 0.000 2.465 636 V HA 0.304 4.424 4.120 0.000 0.000 0.279 636 V C 1.027 177.049 176.094 -0.119 0.000 1.045 636 V CA -0.447 61.798 62.300 -0.091 0.000 0.938 636 V CB 1.481 33.264 31.823 -0.066 0.000 0.986 636 V HN 0.082 nan 8.190 nan 0.000 0.467 637 M N 5.375 124.917 119.600 -0.097 0.000 2.200 637 M HA 0.377 4.857 4.480 0.000 0.000 0.355 637 M C -0.184 176.079 176.300 -0.062 0.000 1.283 637 M CA 0.045 55.286 55.300 -0.100 0.000 1.124 637 M CB 0.443 33.001 32.600 -0.069 0.000 1.625 637 M HN 0.462 nan 8.290 nan 0.000 0.463 638 K N 4.721 125.083 120.400 -0.064 0.000 2.535 638 K HA 0.522 4.843 4.320 0.000 0.000 0.253 638 K C -0.643 175.948 176.600 -0.015 0.000 0.953 638 K CA -0.446 55.828 56.287 -0.021 0.000 0.863 638 K CB 1.677 34.164 32.500 -0.021 0.000 1.111 638 K HN 0.677 nan 8.250 nan 0.000 0.431 639 I N 2.541 123.113 120.570 0.003 0.000 2.598 639 I HA 0.073 4.243 4.170 0.000 0.000 0.284 639 I C 0.679 176.806 176.117 0.017 0.000 1.140 639 I CA 0.219 61.486 61.300 -0.055 0.000 1.420 639 I CB 0.692 38.638 38.000 -0.090 0.000 1.387 639 I HN 0.598 nan 8.210 nan 0.000 0.553 640 A N 4.482 127.252 122.820 -0.084 0.000 2.443 640 A HA 0.579 4.899 4.320 0.000 0.000 0.278 640 A C -0.217 177.278 177.584 -0.148 0.000 1.252 640 A CA -0.429 51.595 52.037 -0.021 0.000 0.816 640 A CB 0.969 19.985 19.000 0.027 0.000 1.369 640 A HN 0.715 nan 8.150 nan 0.000 0.446 641 D N -1.682 118.691 120.400 -0.045 0.000 3.187 641 D HA -0.142 4.498 4.640 0.000 0.000 0.244 641 D C -0.677 175.442 176.300 -0.301 0.000 1.114 641 D CA 0.590 54.541 54.000 -0.082 0.000 0.920 641 D CB -1.273 39.489 40.800 -0.064 0.000 0.970 641 D HN 0.417 nan 8.370 nan 0.000 0.418 642 F N -0.307 119.585 119.950 -0.096 0.000 2.664 642 F HA 0.301 4.828 4.527 -0.000 0.000 0.301 642 F C 2.363 178.044 175.800 -0.198 0.000 1.126 642 F CA 0.314 58.180 58.000 -0.223 0.000 1.373 642 F CB 0.458 39.392 39.000 -0.110 0.000 1.042 642 F HN 0.334 nan 8.300 nan 0.000 0.535 643 G N -0.393 108.375 108.800 -0.054 0.000 2.498 643 G HA2 -0.168 3.792 3.960 0.000 0.000 0.219 643 G HA3 -0.168 3.792 3.960 0.000 0.000 0.219 643 G C 1.367 176.219 174.900 -0.080 0.000 1.119 643 G CA 0.624 45.698 45.100 -0.043 0.000 0.766 643 G HN 0.281 nan 8.290 nan 0.000 0.552 644 L N 0.119 121.251 121.223 -0.151 0.000 2.766 644 L HA 0.554 4.894 4.340 0.000 0.000 0.242 644 L C 1.639 178.407 176.870 -0.170 0.000 1.136 644 L CA -0.645 54.102 54.840 -0.155 0.000 0.933 644 L CB 0.002 41.969 42.059 -0.154 0.000 1.241 644 L HN 0.162 nan 8.230 nan 0.000 0.522 645 A N 0.477 123.205 122.820 -0.155 0.000 2.466 645 A HA 0.512 4.832 4.320 0.000 0.000 0.238 645 A C 0.137 177.701 177.584 -0.033 0.000 1.074 645 A CA 0.118 52.118 52.037 -0.062 0.000 0.774 645 A CB 0.213 19.277 19.000 0.106 0.000 1.015 645 A HN 0.222 nan 8.150 nan 0.000 0.498 646 R N 0.771 121.267 120.500 -0.007 0.000 2.707 646 R HA 0.319 4.659 4.340 0.000 0.000 0.272 646 R C -1.666 174.653 176.300 0.030 0.000 1.011 646 R CA -0.793 55.300 56.100 -0.012 0.000 0.893 646 R CB 1.649 31.917 30.300 -0.052 0.000 1.233 646 R HN 0.880 nan 8.270 nan 0.000 0.464 647 D N 2.763 123.185 120.400 0.036 0.000 2.249 647 D HA 0.268 4.908 4.640 0.000 0.000 0.246 647 D C 0.455 176.807 176.300 0.087 0.000 1.114 647 D CA -0.322 53.734 54.000 0.094 0.000 0.854 647 D CB 0.925 41.761 40.800 0.060 0.000 1.132 647 D HN 0.574 nan 8.370 nan 0.000 0.461 648 I N 0.926 121.560 120.570 0.107 0.000 3.241 648 I HA 0.193 4.363 4.170 0.000 0.000 0.333 648 I C 0.404 176.552 176.117 0.052 0.000 1.534 648 I CA -0.616 60.718 61.300 0.056 0.000 0.979 648 I CB 0.048 38.042 38.000 -0.010 0.000 1.497 648 I HN 0.176 nan 8.210 nan 0.000 0.530 649 H N 1.169 120.169 119.070 -0.116 0.000 2.362 649 H HA -0.151 4.405 4.556 0.000 0.000 0.294 649 H C 1.650 176.777 175.328 -0.336 0.000 1.113 649 H CA 2.617 58.506 56.048 -0.265 0.000 1.253 649 H CB -0.086 29.412 29.762 -0.440 0.000 1.363 649 H HN 0.547 nan 8.280 nan 0.000 0.494 650 H N -2.058 117.096 119.070 0.140 0.000 2.695 650 H HA 0.160 4.716 4.556 0.000 0.000 0.267 650 H C 2.298 177.657 175.328 0.052 0.000 0.973 650 H CA 0.484 56.580 56.048 0.080 0.000 1.223 650 H CB 0.096 29.898 29.762 0.065 0.000 1.442 650 H HN 0.302 nan 8.280 nan 0.000 0.478 651 I N 1.097 121.758 120.570 0.151 0.000 2.617 651 I HA -0.113 4.058 4.170 0.000 0.000 0.256 651 I C -0.493 175.657 176.117 0.056 0.000 1.167 651 I CA 0.706 62.061 61.300 0.092 0.000 1.469 651 I CB 0.056 38.100 38.000 0.072 0.000 1.098 651 I HN 0.119 nan 8.210 nan 0.000 0.436 656 K N 2.840 123.346 120.400 0.177 0.000 2.419 656 K HA 0.038 4.359 4.320 0.000 0.000 0.282 656 K C 0.826 177.470 176.600 0.073 0.000 1.056 656 K CA 0.903 57.260 56.287 0.116 0.000 1.035 656 K CB 0.620 33.242 32.500 0.204 0.000 0.921 656 K HN 0.626 nan 8.250 nan 0.000 0.472 657 T N -0.078 114.500 114.554 0.040 0.000 2.837 657 T HA -0.043 4.307 4.350 0.000 0.000 0.248 657 T C 1.120 175.832 174.700 0.022 0.000 1.033 657 T CA 0.853 62.970 62.100 0.027 0.000 1.150 657 T CB -0.759 68.118 68.868 0.016 0.000 0.865 657 T HN 0.650 nan 8.240 nan 0.000 0.425 658 T N 0.703 115.266 114.554 0.015 0.000 2.801 658 T HA 0.558 4.908 4.350 0.000 0.000 0.324 658 T C 0.350 175.061 174.700 0.019 0.000 1.088 658 T CA -0.045 62.061 62.100 0.010 0.000 0.975 658 T CB -0.450 68.418 68.868 -0.000 0.000 1.316 658 T HN 0.837 nan 8.240 nan 0.000 0.533 659 N N -2.195 116.514 118.700 0.015 0.000 2.890 659 N HA 0.817 5.557 4.740 0.000 0.000 0.317 659 N C 0.322 175.846 175.510 0.024 0.000 1.355 659 N CA -0.639 52.426 53.050 0.024 0.000 0.803 659 N CB 1.205 39.703 38.487 0.019 0.000 1.465 659 N HN 1.643 nan 8.380 nan 0.000 0.591 660 G N -3.074 105.748 108.800 0.036 0.000 2.369 660 G HA2 0.525 4.485 3.960 0.000 0.000 0.295 660 G HA3 0.525 4.485 3.960 0.000 0.000 0.295 660 G C -0.182 174.757 174.900 0.064 0.000 1.298 660 G CA 0.398 45.523 45.100 0.042 0.000 0.940 660 G HN 1.563 nan 8.290 nan 0.000 0.536 661 R N -0.887 119.657 120.500 0.074 0.000 2.585 661 R HA 0.640 4.980 4.340 0.000 0.000 0.275 661 R C 0.091 176.442 176.300 0.085 0.000 1.018 661 R CA 0.888 57.042 56.100 0.090 0.000 1.072 661 R CB -0.483 29.882 30.300 0.109 0.000 0.953 661 R HN 1.194 nan 8.270 nan 0.000 0.419 662 L N 3.840 125.123 121.223 0.100 0.000 2.482 662 L HA 0.452 4.792 4.340 0.000 0.000 0.263 662 L C -2.000 174.950 176.870 0.133 0.000 0.957 662 L CA -2.109 52.801 54.840 0.116 0.000 0.836 662 L CB 3.087 45.229 42.059 0.139 0.000 1.324 662 L HN 0.643 nan 8.230 nan 0.000 0.406 663 P HA 0.015 nan 4.420 nan 0.000 0.230 663 P C 1.093 178.585 177.300 0.320 0.000 1.791 663 P CA -0.225 62.998 63.100 0.204 0.000 1.020 663 P CB 0.271 32.031 31.700 0.101 0.000 1.977 664 V N 0.697 120.742 119.914 0.219 0.000 2.313 664 V HA -0.315 3.805 4.120 0.000 0.000 0.253 664 V C 1.943 178.098 176.094 0.101 0.000 1.070 664 V CA 1.513 63.886 62.300 0.122 0.000 1.057 664 V CB -1.345 30.493 31.823 0.025 0.000 0.653 664 V HN 0.201 nan 8.190 nan 0.000 0.450 665 K N -1.195 119.317 120.400 0.187 0.000 2.442 665 K HA -0.078 4.243 4.320 0.000 0.000 0.198 665 K C 1.711 178.313 176.600 0.003 0.000 1.042 665 K CA 1.577 57.861 56.287 -0.005 0.000 0.958 665 K CB -0.185 32.193 32.500 -0.203 0.000 0.766 665 K HN 0.733 nan 8.250 nan 0.000 0.474 666 W N 0.159 121.573 121.300 0.191 0.000 3.103 666 W HA 0.247 4.907 4.660 -0.000 0.000 0.325 666 W C 0.279 176.996 176.519 0.330 0.000 1.170 666 W CA -0.450 57.066 57.345 0.286 0.000 1.712 666 W CB 0.299 29.895 29.460 0.226 0.000 1.068 666 W HN -0.041 nan 8.180 nan 0.000 0.592 667 M N 0.609 120.395 119.600 0.310 0.000 2.249 667 M HA 0.401 4.881 4.480 0.000 0.000 0.351 667 M C 0.522 176.543 176.300 -0.466 0.000 1.180 667 M CA -0.194 55.127 55.300 0.035 0.000 1.127 667 M CB 1.341 33.930 32.600 -0.019 0.000 1.546 667 M HN -0.268 nan 8.290 nan 0.000 0.461 668 A N 4.176 126.562 122.820 -0.723 0.000 2.371 668 A HA 0.383 4.703 4.320 0.000 0.000 0.257 668 A C -1.904 175.095 177.584 -0.974 0.000 1.089 668 A CA -1.394 49.804 52.037 -1.398 0.000 0.794 668 A CB -0.249 18.327 19.000 -0.707 0.000 1.029 668 A HN 0.630 nan 8.150 nan 0.000 0.488 669 P HA -0.286 nan 4.420 nan 0.000 0.218 669 P C 0.907 177.856 177.300 -0.585 0.000 1.165 669 P CA 2.348 65.011 63.100 -0.729 0.000 0.922 669 P CB 0.028 31.563 31.700 -0.276 0.000 0.794 670 E N -0.347 119.659 120.200 -0.324 0.000 2.118 670 E HA -0.149 4.201 4.350 0.000 0.000 0.195 670 E C 2.026 178.432 176.600 -0.324 0.000 0.992 670 E CA 1.509 57.788 56.400 -0.201 0.000 0.804 670 E CB -1.177 28.444 29.700 -0.132 0.000 0.741 670 E HN 0.226 nan 8.360 nan 0.000 0.458 671 A N 0.535 123.058 122.820 -0.495 0.000 2.016 671 A HA -0.002 4.319 4.320 0.000 0.000 0.217 671 A C 2.038 179.298 177.584 -0.540 0.000 1.162 671 A CA 0.626 52.220 52.037 -0.738 0.000 0.662 671 A CB -0.261 18.142 19.000 -0.994 0.000 0.812 671 A HN 0.187 nan 8.150 nan 0.000 0.450 672 L N -1.511 119.378 121.223 -0.557 0.000 2.049 672 L HA 0.073 4.414 4.340 0.000 0.000 0.203 672 L C 2.066 178.699 176.870 -0.395 0.000 1.074 672 L CA 1.907 56.426 54.840 -0.535 0.000 0.749 672 L CB -0.878 40.657 42.059 -0.872 0.000 0.907 672 L HN 0.427 nan 8.230 nan 0.000 0.439 673 F N -0.802 119.086 119.950 -0.104 0.000 2.317 673 F HA 0.057 4.584 4.527 0.000 0.000 0.290 673 F C 1.944 177.690 175.800 -0.089 0.000 1.075 673 F CA 0.363 58.307 58.000 -0.094 0.000 1.380 673 F CB -0.775 38.174 39.000 -0.085 0.000 1.093 673 F HN 0.090 nan 8.300 nan 0.000 0.524 674 D N 0.038 120.478 120.400 0.066 0.000 2.349 674 D HA 0.079 4.719 4.640 0.000 0.000 0.214 674 D C 0.510 176.792 176.300 -0.031 0.000 1.063 674 D CA 0.073 54.084 54.000 0.018 0.000 0.847 674 D CB -0.025 40.784 40.800 0.015 0.000 0.933 674 D HN 0.166 nan 8.370 nan 0.000 0.513 675 R N 0.293 120.739 120.500 -0.090 0.000 3.641 675 R HA -0.153 4.187 4.340 0.000 0.000 0.286 675 R C -0.449 175.804 176.300 -0.079 0.000 1.153 675 R CA 0.428 56.484 56.100 -0.074 0.000 0.775 675 R CB -1.453 28.878 30.300 0.051 0.000 1.215 675 R HN 0.180 nan 8.270 nan 0.000 0.474 676 I N 1.374 121.823 120.570 -0.202 0.000 2.312 676 I HA 0.236 4.406 4.170 0.000 0.000 0.290 676 I C 0.297 176.282 176.117 -0.219 0.000 1.008 676 I CA -0.536 60.698 61.300 -0.110 0.000 1.226 676 I CB 0.509 38.471 38.000 -0.063 0.000 1.371 676 I HN -0.045 nan 8.210 nan 0.000 0.468 677 Y N 4.683 124.976 120.300 -0.011 0.000 2.377 677 Y HA 0.620 5.170 4.550 0.000 0.000 0.339 677 Y C 0.912 176.795 175.900 -0.028 0.000 1.011 677 Y CA -0.420 57.677 58.100 -0.005 0.000 1.093 677 Y CB 2.033 40.496 38.460 0.005 0.000 1.201 677 Y HN 0.670 nan 8.280 nan 0.000 0.455 678 T N -3.230 111.400 114.554 0.127 0.000 2.648 678 T HA 0.224 4.574 4.350 0.000 0.000 0.304 678 T C 0.250 174.967 174.700 0.027 0.000 1.312 678 T CA -0.754 61.335 62.100 -0.019 0.000 1.023 678 T CB 0.977 69.837 68.868 -0.013 0.000 1.612 678 T HN 0.621 nan 8.240 nan 0.000 0.487 679 H N 0.056 119.211 119.070 0.141 0.000 2.491 679 H HA 0.068 4.624 4.556 0.000 0.000 0.290 679 H C 2.095 177.489 175.328 0.110 0.000 1.050 679 H CA 1.594 57.746 56.048 0.173 0.000 1.309 679 H CB -0.040 29.806 29.762 0.140 0.000 1.392 679 H HN 0.604 nan 8.280 nan 0.000 0.554 680 Q N 0.444 120.345 119.800 0.169 0.000 2.119 680 Q HA -0.097 4.243 4.340 0.000 0.000 0.201 680 Q C 2.472 178.580 176.000 0.179 0.000 0.972 680 Q CA 1.840 57.712 55.803 0.117 0.000 0.847 680 Q CB 0.130 28.923 28.738 0.092 0.000 0.903 680 Q HN 0.457 nan 8.270 nan 0.000 0.433 681 S N 0.357 116.169 115.700 0.186 0.000 2.428 681 S HA -0.109 4.362 4.470 0.000 0.000 0.230 681 S C 1.212 176.029 174.600 0.360 0.000 1.014 681 S CA 0.975 59.310 58.200 0.225 0.000 0.957 681 S CB -0.036 63.221 63.200 0.096 0.000 0.784 681 S HN 0.197 nan 8.310 nan 0.000 0.499 682 D N 1.791 122.416 120.400 0.374 0.000 2.117 682 D HA -0.001 4.639 4.640 0.000 0.000 0.198 682 D C 2.025 178.638 176.300 0.522 0.000 0.982 682 D CA 0.714 55.011 54.000 0.495 0.000 0.828 682 D CB -0.484 40.676 40.800 0.601 0.000 0.967 682 D HN 0.265 nan 8.370 nan 0.000 0.464 683 V N 0.944 120.987 119.914 0.215 0.000 2.392 683 V HA -0.210 3.910 4.120 0.000 0.000 0.249 683 V C 2.125 178.388 176.094 0.282 0.000 1.059 683 V CA 1.274 63.548 62.300 -0.043 0.000 1.051 683 V CB -0.423 31.203 31.823 -0.329 0.000 0.658 683 V HN 0.422 nan 8.190 nan 0.000 0.455 684 W N 1.059 122.484 121.300 0.208 0.000 2.354 684 W HA -0.210 4.450 4.660 0.000 0.000 0.315 684 W C 2.535 179.303 176.519 0.415 0.000 1.206 684 W CA 2.104 59.639 57.345 0.317 0.000 1.290 684 W CB -0.661 28.963 29.460 0.273 0.000 1.152 684 W HN 0.330 nan 8.180 nan 0.000 0.489 685 S N 0.795 116.930 115.700 0.725 0.000 2.387 685 S HA -0.264 4.207 4.470 0.000 0.000 0.230 685 S C 1.561 176.480 174.600 0.531 0.000 1.035 685 S CA 1.775 60.372 58.200 0.662 0.000 1.014 685 S CB -1.063 62.494 63.200 0.594 0.000 0.836 685 S HN 0.339 nan 8.310 nan 0.000 0.466 686 F N 2.406 122.568 119.950 0.353 0.000 2.234 686 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 686 F C 2.176 178.062 175.800 0.142 0.000 1.087 686 F CA 0.952 59.119 58.000 0.279 0.000 1.340 686 F CB -0.783 38.437 39.000 0.366 0.000 1.031 686 F HN 0.208 nan 8.300 nan 0.000 0.500 687 G N -0.127 108.701 108.800 0.047 0.000 2.402 687 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 687 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 687 G C 1.714 176.611 174.900 -0.004 0.000 1.162 687 G CA 1.152 46.025 45.100 -0.377 0.000 0.777 687 G HN 0.306 nan 8.290 nan 0.000 0.539 688 V N 0.909 121.028 119.914 0.341 0.000 2.343 688 V HA -0.137 3.984 4.120 0.000 0.000 0.247 688 V C 2.675 178.920 176.094 0.251 0.000 1.051 688 V CA 1.597 64.067 62.300 0.283 0.000 1.036 688 V CB -0.554 31.293 31.823 0.039 0.000 0.654 688 V HN 0.360 nan 8.190 nan 0.000 0.451 689 L N -0.241 121.103 121.223 0.201 0.000 2.042 689 L HA -0.174 4.166 4.340 0.000 0.000 0.210 689 L C 2.239 179.103 176.870 -0.010 0.000 1.076 689 L CA 1.875 56.787 54.840 0.119 0.000 0.749 689 L CB -0.483 41.569 42.059 -0.013 0.000 0.893 689 L HN 0.196 nan 8.230 nan 0.000 0.432 690 L N -1.892 119.227 121.223 -0.172 0.000 2.042 690 L HA -0.270 4.070 4.340 0.000 0.000 0.210 690 L C 2.396 179.397 176.870 0.218 0.000 1.076 690 L CA 1.996 56.809 54.840 -0.044 0.000 0.749 690 L CB -0.727 41.261 42.059 -0.117 0.000 0.893 690 L HN 0.526 nan 8.230 nan 0.000 0.432 691 W N 1.181 122.525 121.300 0.074 0.000 2.355 691 W HA -0.214 4.446 4.660 0.000 0.000 0.309 691 W C 2.493 179.058 176.519 0.076 0.000 1.206 691 W CA 1.806 59.231 57.345 0.132 0.000 1.284 691 W CB -0.026 29.522 29.460 0.147 0.000 1.145 691 W HN 0.085 nan 8.180 nan 0.000 0.502 692 E N 0.047 120.489 120.200 0.405 0.000 2.070 692 E HA -0.286 4.064 4.350 0.000 0.000 0.197 692 E C 2.080 178.676 176.600 -0.007 0.000 1.004 692 E CA 2.026 58.578 56.400 0.253 0.000 0.805 692 E CB -0.545 29.342 29.700 0.311 0.000 0.744 692 E HN 0.387 nan 8.360 nan 0.000 0.451 693 I N 0.119 120.638 120.570 -0.086 0.000 2.142 693 I HA -0.257 3.913 4.170 0.000 0.000 0.240 693 I C 1.781 177.609 176.117 -0.482 0.000 1.078 693 I CA 1.160 62.277 61.300 -0.305 0.000 1.343 693 I CB -0.202 37.508 38.000 -0.484 0.000 1.046 693 I HN 0.043 nan 8.210 nan 0.000 0.405 694 F N 0.617 120.477 119.950 -0.149 0.000 2.771 694 F HA -0.076 4.450 4.527 -0.000 0.000 0.299 694 F C 2.162 177.783 175.800 -0.298 0.000 1.177 694 F CA 0.970 58.853 58.000 -0.196 0.000 1.450 694 F CB -0.730 38.163 39.000 -0.178 0.000 1.114 694 F HN 0.157 nan 8.300 nan 0.000 0.587 695 T N -3.683 110.681 114.554 -0.317 0.000 3.044 695 T HA 0.256 4.606 4.350 0.000 0.000 0.260 695 T C 0.693 175.261 174.700 -0.220 0.000 1.019 695 T CA -0.195 61.671 62.100 -0.389 0.000 0.921 695 T CB -0.437 67.971 68.868 -0.767 0.000 1.053 695 T HN 0.141 nan 8.240 nan 0.000 0.533 696 L N 1.112 122.226 121.223 -0.181 0.000 3.660 696 L HA -0.184 4.156 4.340 0.000 0.000 0.440 696 L C 1.145 177.975 176.870 -0.067 0.000 1.262 696 L CA 0.540 55.308 54.840 -0.121 0.000 0.837 696 L CB -2.210 39.790 42.059 -0.099 0.000 1.689 696 L HN 0.750 nan 8.230 nan 0.000 0.890 697 G N -1.461 107.318 108.800 -0.035 0.000 2.131 697 G HA2 -0.059 3.901 3.960 0.000 0.000 0.201 697 G HA3 -0.059 3.901 3.960 0.000 0.000 0.201 697 G C 0.518 175.469 174.900 0.085 0.000 1.000 697 G CA -0.039 45.085 45.100 0.040 0.000 0.680 697 G HN 1.040 nan 8.290 nan 0.000 0.514 698 G N -0.302 108.536 108.800 0.064 0.000 2.651 698 G HA2 0.524 4.484 3.960 0.000 0.000 0.260 698 G HA3 0.524 4.484 3.960 0.000 0.000 0.260 698 G C 0.223 175.366 174.900 0.406 0.000 1.216 698 G CA 0.576 45.783 45.100 0.178 0.000 0.913 698 G HN 0.830 nan 8.290 nan 0.000 0.535 699 S N 1.324 117.268 115.700 0.407 0.000 2.462 699 S HA 0.481 4.951 4.470 0.000 0.000 0.294 699 S C -2.381 172.217 174.600 -0.004 0.000 1.144 699 S CA -0.746 57.603 58.200 0.248 0.000 1.088 699 S CB 1.897 65.191 63.200 0.157 0.000 1.009 699 S HN 0.331 nan 8.310 nan 0.000 0.484 700 P HA 0.107 nan 4.420 nan 0.000 0.268 700 P C -0.923 175.979 177.300 -0.664 0.000 1.205 700 P CA 0.017 62.510 63.100 -1.011 0.000 0.771 700 P CB -0.173 30.867 31.700 -1.100 0.000 0.858 701 Y N 0.938 120.803 120.300 -0.725 0.000 2.982 701 Y HA -0.186 4.364 4.550 0.000 0.000 0.192 701 Y C -1.504 174.258 175.900 -0.230 0.000 1.397 701 Y CA -0.659 57.203 58.100 -0.397 0.000 0.844 701 Y CB -2.165 36.094 38.460 -0.336 0.000 1.290 701 Y HN 0.385 nan 8.280 nan 0.000 0.408 702 P HA 0.163 nan 4.420 nan 0.000 0.267 702 P C 1.203 178.518 177.300 0.025 0.000 1.209 702 P CA 1.498 64.611 63.100 0.021 0.000 0.763 702 P CB 1.485 33.236 31.700 0.085 0.000 0.816 703 G N 2.162 110.975 108.800 0.020 0.000 2.234 703 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 703 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 703 G C 0.039 174.933 174.900 -0.011 0.000 0.987 703 G CA 0.051 45.157 45.100 0.010 0.000 0.625 703 G HN 0.541 nan 8.290 nan 0.000 0.532 704 V N 3.017 122.917 119.914 -0.022 0.000 2.427 704 V HA 0.396 4.516 4.120 0.000 0.000 0.268 704 V C -1.347 174.698 176.094 -0.082 0.000 1.046 704 V CA -1.186 61.077 62.300 -0.062 0.000 0.970 704 V CB 1.067 32.838 31.823 -0.087 0.000 1.001 704 V HN 0.169 nan 8.190 nan 0.000 0.476 705 P HA 0.101 nan 4.420 nan 0.000 0.268 705 P C 1.071 178.294 177.300 -0.128 0.000 1.205 705 P CA -0.093 62.967 63.100 -0.067 0.000 0.771 705 P CB 0.798 32.475 31.700 -0.038 0.000 0.858 706 V N 2.117 121.953 119.914 -0.130 0.000 2.392 706 V HA -0.247 3.873 4.120 0.000 0.000 0.249 706 V C 2.219 178.116 176.094 -0.328 0.000 1.059 706 V CA 2.111 64.255 62.300 -0.260 0.000 1.051 706 V CB -0.974 30.761 31.823 -0.147 0.000 0.658 706 V HN 0.609 nan 8.190 nan 0.000 0.455 707 E N 0.273 120.461 120.200 -0.019 0.000 2.265 707 E HA -0.225 4.125 4.350 0.000 0.000 0.196 707 E C 2.144 178.837 176.600 0.156 0.000 0.996 707 E CA 1.346 57.876 56.400 0.218 0.000 0.832 707 E CB -0.147 29.657 29.700 0.173 0.000 0.756 707 E HN 0.717 nan 8.360 nan 0.000 0.491 708 E N -0.740 119.439 120.200 -0.035 0.000 2.400 708 E HA 0.014 4.364 4.350 0.000 0.000 0.195 708 E C 1.903 178.413 176.600 -0.150 0.000 1.012 708 E CA -0.073 56.294 56.400 -0.055 0.000 0.875 708 E CB 0.044 29.700 29.700 -0.073 0.000 0.859 708 E HN 0.313 nan 8.360 nan 0.000 0.498 709 L N 0.338 121.362 121.223 -0.332 0.000 2.046 709 L HA -0.169 4.171 4.340 0.000 0.000 0.208 709 L C 1.752 178.419 176.870 -0.337 0.000 1.077 709 L CA 1.087 55.643 54.840 -0.474 0.000 0.747 709 L CB -0.204 41.424 42.059 -0.717 0.000 0.896 709 L HN 0.203 nan 8.230 nan 0.000 0.432 710 F N 0.327 120.258 119.950 -0.030 0.000 2.095 710 F HA -0.289 4.239 4.527 0.000 0.000 0.298 710 F C 2.645 178.479 175.800 0.057 0.000 1.104 710 F CA 1.719 59.780 58.000 0.102 0.000 1.232 710 F CB -0.822 38.250 39.000 0.121 0.000 0.987 710 F HN 0.031 nan 8.300 nan 0.000 0.475 711 K N 0.807 121.307 120.400 0.167 0.000 2.057 711 K HA -0.148 4.172 4.320 0.000 0.000 0.207 711 K C 2.100 178.711 176.600 0.018 0.000 1.049 711 K CA 1.230 57.551 56.287 0.057 0.000 0.931 711 K CB -0.373 32.140 32.500 0.022 0.000 0.714 711 K HN 0.279 nan 8.250 nan 0.000 0.440 712 L N 1.007 122.213 121.223 -0.029 0.000 2.046 712 L HA -0.213 4.128 4.340 0.000 0.000 0.208 712 L C 2.497 179.406 176.870 0.065 0.000 1.077 712 L CA 1.115 55.929 54.840 -0.043 0.000 0.747 712 L CB -0.411 41.546 42.059 -0.170 0.000 0.896 712 L HN 0.267 nan 8.230 nan 0.000 0.432 713 L N -0.361 120.899 121.223 0.061 0.000 2.027 713 L HA -0.199 4.141 4.340 0.000 0.000 0.206 713 L C 2.514 179.476 176.870 0.155 0.000 1.074 713 L CA 1.341 56.255 54.840 0.123 0.000 0.745 713 L CB -0.455 41.674 42.059 0.117 0.000 0.898 713 L HN 0.211 nan 8.230 nan 0.000 0.433 714 K N 0.167 120.650 120.400 0.138 0.000 2.360 714 K HA -0.171 4.149 4.320 0.000 0.000 0.201 714 K C 1.242 177.849 176.600 0.012 0.000 1.046 714 K CA 1.062 57.353 56.287 0.007 0.000 0.940 714 K CB -0.030 32.387 32.500 -0.139 0.000 0.748 714 K HN 0.408 nan 8.250 nan 0.000 0.465 715 E N -0.456 119.769 120.200 0.041 0.000 2.465 715 E HA 0.087 4.437 4.350 0.000 0.000 0.195 715 E C 0.250 176.891 176.600 0.067 0.000 1.028 715 E CA 0.016 56.439 56.400 0.038 0.000 0.899 715 E CB 0.881 30.596 29.700 0.026 0.000 1.032 715 E HN 0.385 nan 8.360 nan 0.000 0.468 716 G N 2.458 111.312 108.800 0.090 0.000 2.182 716 G HA2 -0.290 3.670 3.960 0.000 0.000 0.248 716 G HA3 -0.290 3.670 3.960 0.000 0.000 0.248 716 G C -0.260 174.708 174.900 0.113 0.000 1.042 716 G CA 0.372 45.529 45.100 0.095 0.000 0.775 716 G HN 0.482 nan 8.290 nan 0.000 0.501 717 H N 0.039 119.131 119.070 0.036 0.000 2.580 717 H HA 0.803 5.359 4.556 0.000 0.000 0.322 717 H C 0.517 175.860 175.328 0.024 0.000 1.082 717 H CA -0.271 55.791 56.048 0.023 0.000 1.383 717 H CB 0.690 30.448 29.762 -0.006 0.000 1.450 717 H HN 0.246 nan 8.280 nan 0.000 0.505 718 R N 3.240 123.359 120.500 -0.637 0.000 2.854 718 R HA 0.366 4.706 4.340 0.000 0.000 0.271 718 R C -0.404 175.453 176.300 -0.739 0.000 0.994 718 R CA -0.895 54.870 56.100 -0.559 0.000 0.945 718 R CB 1.203 31.379 30.300 -0.206 0.000 1.194 718 R HN 0.737 nan 8.270 nan 0.000 0.476 719 M N 0.425 119.598 119.600 -0.711 0.000 2.198 719 M HA 0.131 4.611 4.480 0.000 0.000 0.315 719 M C 0.036 176.336 176.300 -0.001 0.000 1.134 719 M CA 0.251 55.253 55.300 -0.497 0.000 1.171 719 M CB 0.503 32.523 32.600 -0.966 0.000 1.413 719 M HN 0.476 nan 8.290 nan 0.000 0.467 720 D N 0.440 120.909 120.400 0.115 0.000 2.423 720 D HA 0.174 4.814 4.640 0.000 0.000 0.255 720 D C -0.640 175.706 176.300 0.077 0.000 1.174 720 D CA -0.310 53.770 54.000 0.132 0.000 1.008 720 D CB 0.849 41.688 40.800 0.066 0.000 1.101 720 D HN 0.299 nan 8.370 nan 0.000 0.516 721 K N 1.073 121.156 120.400 -0.529 0.000 2.379 721 K HA 0.231 4.551 4.320 0.000 0.000 0.284 721 K C -2.332 174.095 176.600 -0.288 0.000 1.044 721 K CA -1.278 54.512 56.287 -0.827 0.000 0.974 721 K CB 0.599 32.380 32.500 -1.198 0.000 0.962 721 K HN 0.202 nan 8.250 nan 0.000 0.474 722 P HA -0.003 nan 4.420 nan 0.000 0.276 722 P C -0.871 176.315 177.300 -0.190 0.000 1.235 722 P CA -0.303 62.639 63.100 -0.263 0.000 0.772 722 P CB 1.031 32.471 31.700 -0.432 0.000 0.871 723 S N 2.869 118.481 115.700 -0.147 0.000 2.559 723 S HA 0.002 4.472 4.470 0.000 0.000 0.282 723 S C 0.313 174.858 174.600 -0.091 0.000 1.336 723 S CA -0.420 57.714 58.200 -0.109 0.000 1.037 723 S CB -0.407 62.744 63.200 -0.082 0.000 0.853 723 S HN 0.571 nan 8.310 nan 0.000 0.523 724 N N -0.980 117.677 118.700 -0.071 0.000 2.663 724 N HA -0.164 4.576 4.740 0.000 0.000 0.263 724 N C -0.699 174.787 175.510 -0.041 0.000 1.109 724 N CA 0.965 53.989 53.050 -0.044 0.000 0.701 724 N CB -1.975 36.498 38.487 -0.023 0.000 0.879 724 N HN 0.989 nan 8.380 nan 0.000 0.550 725 C N 0.841 120.086 119.300 -0.091 0.000 3.018 725 C HA 0.394 4.854 4.460 0.000 0.000 0.413 725 C C 0.803 175.691 174.990 -0.169 0.000 1.015 725 C CA 0.090 59.004 59.018 -0.172 0.000 1.233 725 C CB 0.425 28.040 27.740 -0.208 0.000 1.630 725 C HN 0.678 nan 8.230 nan 0.000 0.532 726 T N 3.146 117.594 114.554 -0.178 0.000 2.709 726 T HA 0.045 4.395 4.350 0.000 0.000 0.345 726 T C 1.148 175.793 174.700 -0.092 0.000 1.086 726 T CA 0.479 62.506 62.100 -0.121 0.000 1.084 726 T CB 0.496 69.293 68.868 -0.118 0.000 1.000 726 T HN 0.781 nan 8.240 nan 0.000 0.549 727 N N 0.800 119.475 118.700 -0.043 0.000 2.354 727 N HA -0.066 4.675 4.740 0.000 0.000 0.179 727 N C 2.008 177.521 175.510 0.005 0.000 1.021 727 N CA 1.308 54.368 53.050 0.017 0.000 0.887 727 N CB -0.197 38.303 38.487 0.020 0.000 0.974 727 N HN 0.934 nan 8.380 nan 0.000 0.437 728 E N 1.125 121.298 120.200 -0.045 0.000 2.072 728 E HA -0.095 4.255 4.350 0.000 0.000 0.191 728 E C 1.885 178.424 176.600 -0.102 0.000 0.985 728 E CA 0.696 57.058 56.400 -0.063 0.000 0.801 728 E CB -0.533 29.131 29.700 -0.060 0.000 0.750 728 E HN 0.220 nan 8.360 nan 0.000 0.452 729 L N -0.127 121.003 121.223 -0.154 0.000 2.201 729 L HA -0.125 4.215 4.340 0.000 0.000 0.212 729 L C 2.530 179.293 176.870 -0.179 0.000 1.105 729 L CA 0.962 55.657 54.840 -0.242 0.000 0.775 729 L CB -0.368 41.375 42.059 -0.527 0.000 0.913 729 L HN 0.203 nan 8.230 nan 0.000 0.440 730 Y N -0.423 119.741 120.300 -0.226 0.000 2.337 730 Y HA -0.155 4.395 4.550 -0.000 0.000 0.293 730 Y C 2.469 178.274 175.900 -0.157 0.000 1.123 730 Y CA 1.102 59.102 58.100 -0.167 0.000 1.201 730 Y CB 0.057 38.458 38.460 -0.098 0.000 1.011 730 Y HN 0.045 nan 8.280 nan 0.000 0.545 731 M N -0.408 119.061 119.600 -0.218 0.000 2.229 731 M HA -0.202 4.278 4.480 0.000 0.000 0.264 731 M C 2.323 178.450 176.300 -0.289 0.000 1.063 731 M CA 1.428 56.567 55.300 -0.269 0.000 1.114 731 M CB -1.075 31.450 32.600 -0.126 0.000 1.387 731 M HN 0.488 nan 8.290 nan 0.000 0.420 732 M N -0.543 118.912 119.600 -0.242 0.000 2.117 732 M HA -0.232 4.248 4.480 0.000 0.000 0.262 732 M C 2.071 178.141 176.300 -0.383 0.000 1.065 732 M CA 1.567 56.736 55.300 -0.219 0.000 1.114 732 M CB -0.037 32.488 32.600 -0.125 0.000 1.361 732 M HN 0.160 nan 8.290 nan 0.000 0.408 733 M N -0.538 118.728 119.600 -0.556 0.000 2.117 733 M HA -0.197 4.283 4.480 0.000 0.000 0.262 733 M C 2.085 177.579 176.300 -1.344 0.000 1.065 733 M CA 1.395 56.055 55.300 -1.067 0.000 1.114 733 M CB -0.390 31.564 32.600 -1.076 0.000 1.361 733 M HN 0.168 nan 8.290 nan 0.000 0.408 734 R N 0.664 120.667 120.500 -0.828 0.000 2.073 734 R HA -0.119 4.221 4.340 0.000 0.000 0.234 734 R C 1.638 177.766 176.300 -0.288 0.000 1.134 734 R CA 1.427 57.255 56.100 -0.454 0.000 0.952 734 R CB -1.236 28.832 30.300 -0.386 0.000 0.850 734 R HN 0.440 nan 8.270 nan 0.000 0.433 735 D N 0.433 120.680 120.400 -0.255 0.000 2.104 735 D HA -0.145 4.495 4.640 0.000 0.000 0.194 735 D C 2.001 178.232 176.300 -0.116 0.000 0.994 735 D CA 1.078 55.019 54.000 -0.099 0.000 0.830 735 D CB -0.505 40.236 40.800 -0.099 0.000 0.959 735 D HN 0.179 nan 8.370 nan 0.000 0.452 736 C N 0.296 119.407 119.300 -0.315 0.000 2.419 736 C HA -0.130 4.330 4.460 0.000 0.000 0.281 736 C C 1.900 176.750 174.990 -0.233 0.000 1.336 736 C CA -0.035 58.807 59.018 -0.293 0.000 1.770 736 C CB -1.014 26.467 27.740 -0.432 0.000 1.929 736 C HN 0.449 nan 8.230 nan 0.000 0.509 737 W N -0.153 120.924 121.300 -0.372 0.000 3.388 737 W HA 0.277 4.937 4.660 0.001 0.000 0.324 737 W C 0.932 177.416 176.519 -0.058 0.000 1.250 737 W CA -0.742 56.176 57.345 -0.711 0.000 1.809 737 W CB -1.699 27.197 29.460 -0.939 0.000 1.083 737 W HN 0.494 nan 8.180 nan 0.000 0.685 738 H N 0.416 119.600 119.070 0.189 0.000 3.064 738 H HA 0.161 4.717 4.556 0.000 0.000 0.329 738 H C 1.594 177.107 175.328 0.309 0.000 1.020 738 H CA 1.030 57.197 56.048 0.197 0.000 1.402 738 H CB 1.331 31.155 29.762 0.103 0.000 1.379 738 H HN 0.061 nan 8.280 nan 0.000 0.594 739 A N 4.450 127.307 122.820 0.061 0.000 1.972 739 A HA -0.028 4.292 4.320 0.000 0.000 0.219 739 A C 0.609 178.375 177.584 0.304 0.000 1.169 739 A CA 1.056 53.217 52.037 0.207 0.000 0.635 739 A CB -0.050 18.998 19.000 0.081 0.000 0.810 739 A HN 0.401 nan 8.150 nan 0.000 0.446 740 V N 0.868 121.104 119.914 0.537 0.000 2.368 740 V HA 0.150 4.270 4.120 0.000 0.000 0.266 740 V C -1.618 174.606 176.094 0.217 0.000 1.045 740 V CA -1.018 61.461 62.300 0.298 0.000 0.899 740 V CB 1.036 32.973 31.823 0.189 0.000 1.006 740 V HN 0.195 nan 8.190 nan 0.000 0.470 741 P HA -0.163 nan 4.420 nan 0.000 0.215 741 P C 1.851 179.188 177.300 0.063 0.000 1.157 741 P CA 1.774 64.948 63.100 0.123 0.000 0.874 741 P CB 0.116 31.867 31.700 0.085 0.000 0.790 742 S N -1.232 114.486 115.700 0.030 0.000 2.500 742 S HA -0.187 4.284 4.470 0.000 0.000 0.239 742 S C 2.009 176.575 174.600 -0.057 0.000 0.989 742 S CA 1.023 59.220 58.200 -0.005 0.000 0.951 742 S CB -0.872 62.327 63.200 -0.002 0.000 0.759 742 S HN 0.085 nan 8.310 nan 0.000 0.523 743 Q N 1.426 121.156 119.800 -0.117 0.000 2.402 743 Q HA 0.235 4.575 4.340 0.000 0.000 0.206 743 Q C 0.580 176.453 176.000 -0.212 0.000 0.919 743 Q CA 0.179 55.816 55.803 -0.275 0.000 0.923 743 Q CB 0.039 28.343 28.738 -0.723 0.000 1.048 743 Q HN 0.572 nan 8.270 nan 0.000 0.515 744 R N 1.860 122.317 120.500 -0.072 0.000 2.694 744 R HA 0.200 4.540 4.340 0.000 0.000 0.268 744 R C -2.078 174.176 176.300 -0.075 0.000 1.061 744 R CA -1.399 54.690 56.100 -0.018 0.000 1.133 744 R CB -0.292 30.038 30.300 0.050 0.000 1.020 744 R HN 0.198 nan 8.270 nan 0.000 0.475 745 P HA 0.004 nan 4.420 nan 0.000 0.272 745 P C -0.419 176.769 177.300 -0.187 0.000 1.230 745 P CA -0.241 62.788 63.100 -0.120 0.000 0.788 745 P CB 0.692 32.324 31.700 -0.112 0.000 0.949 746 T N -2.131 112.322 114.554 -0.168 0.000 2.862 746 T HA 0.310 4.660 4.350 0.000 0.000 0.276 746 T C 1.067 175.605 174.700 -0.270 0.000 0.974 746 T CA -0.367 61.602 62.100 -0.219 0.000 0.966 746 T CB 0.064 68.874 68.868 -0.096 0.000 1.072 746 T HN 0.070 nan 8.240 nan 0.000 0.538 747 F N 0.208 120.079 119.950 -0.131 0.000 2.269 747 F HA 0.134 4.661 4.527 0.000 0.000 0.301 747 F C 2.558 178.267 175.800 -0.151 0.000 1.082 747 F CA 0.928 58.808 58.000 -0.199 0.000 1.360 747 F CB -0.460 38.401 39.000 -0.231 0.000 1.041 747 F HN 0.616 nan 8.300 nan 0.000 0.512 748 K N 0.287 120.714 120.400 0.046 0.000 2.097 748 K HA -0.207 4.114 4.320 0.000 0.000 0.206 748 K C 1.957 178.565 176.600 0.013 0.000 1.049 748 K CA 1.460 57.760 56.287 0.021 0.000 0.933 748 K CB -0.104 32.397 32.500 0.003 0.000 0.717 748 K HN 0.328 nan 8.250 nan 0.000 0.442 749 Q N 0.292 120.084 119.800 -0.013 0.000 2.123 749 Q HA -0.076 4.264 4.340 0.000 0.000 0.199 749 Q C 2.212 178.212 176.000 -0.000 0.000 0.966 749 Q CA 1.109 56.904 55.803 -0.014 0.000 0.845 749 Q CB 0.034 28.748 28.738 -0.040 0.000 0.907 749 Q HN 0.311 nan 8.270 nan 0.000 0.439 750 L N -0.202 121.009 121.223 -0.020 0.000 2.046 750 L HA -0.179 4.161 4.340 0.000 0.000 0.208 750 L C 2.312 179.230 176.870 0.081 0.000 1.077 750 L CA 0.720 55.567 54.840 0.011 0.000 0.747 750 L CB -0.422 41.587 42.059 -0.084 0.000 0.896 750 L HN 0.091 nan 8.230 nan 0.000 0.432 751 V N -0.149 119.809 119.914 0.073 0.000 2.295 751 V HA -0.285 3.836 4.120 0.000 0.000 0.246 751 V C 2.354 178.567 176.094 0.198 0.000 1.049 751 V CA 1.903 64.285 62.300 0.137 0.000 1.024 751 V CB -0.481 31.378 31.823 0.060 0.000 0.648 751 V HN 0.443 nan 8.190 nan 0.000 0.447 752 E N -0.178 120.092 120.200 0.117 0.000 2.077 752 E HA -0.218 4.132 4.350 0.000 0.000 0.193 752 E C 2.006 178.651 176.600 0.075 0.000 0.989 752 E CA 1.431 57.888 56.400 0.095 0.000 0.800 752 E CB -0.162 29.571 29.700 0.055 0.000 0.746 752 E HN 0.619 nan 8.360 nan 0.000 0.452 753 D N 0.493 120.932 120.400 0.066 0.000 2.084 753 D HA -0.135 4.505 4.640 0.000 0.000 0.196 753 D C 1.901 178.237 176.300 0.060 0.000 0.985 753 D CA 0.764 54.791 54.000 0.046 0.000 0.826 753 D CB -0.139 40.682 40.800 0.035 0.000 0.978 753 D HN 0.067 nan 8.370 nan 0.000 0.456 754 L N 1.592 122.887 121.223 0.121 0.000 2.187 754 L HA -0.134 4.206 4.340 0.000 0.000 0.213 754 L C 1.910 178.792 176.870 0.020 0.000 1.100 754 L CA 1.360 56.290 54.840 0.149 0.000 0.765 754 L CB -0.896 41.355 42.059 0.320 0.000 0.904 754 L HN 0.049 nan 8.230 nan 0.000 0.437 755 D N -0.542 119.884 120.400 0.043 0.000 2.097 755 D HA -0.233 4.408 4.640 0.000 0.000 0.197 755 D C 2.291 178.504 176.300 -0.144 0.000 0.984 755 D CA 0.937 54.848 54.000 -0.147 0.000 0.826 755 D CB 0.197 41.038 40.800 0.068 0.000 0.973 755 D HN 0.264 nan 8.370 nan 0.000 0.460 756 R N 0.381 120.851 120.500 -0.050 0.000 2.081 756 R HA -0.103 4.237 4.340 0.000 0.000 0.235 756 R C 2.670 178.939 176.300 -0.052 0.000 1.131 756 R CA 0.993 57.068 56.100 -0.042 0.000 0.960 756 R CB -0.300 29.991 30.300 -0.016 0.000 0.856 756 R HN 0.240 nan 8.270 nan 0.000 0.436 757 I N 0.369 120.913 120.570 -0.043 0.000 2.315 757 I HA -0.228 3.942 4.170 0.000 0.000 0.248 757 I C 2.241 178.324 176.117 -0.055 0.000 1.117 757 I CA 0.768 62.047 61.300 -0.035 0.000 1.404 757 I CB -0.069 37.925 38.000 -0.009 0.000 1.071 757 I HN 0.053 nan 8.210 nan 0.000 0.419 758 V N 1.014 120.858 119.914 -0.116 0.000 2.358 758 V HA -0.269 3.851 4.120 0.000 0.000 0.246 758 V C 2.718 178.743 176.094 -0.116 0.000 1.047 758 V CA 1.966 64.177 62.300 -0.149 0.000 1.035 758 V CB -0.822 30.793 31.823 -0.347 0.000 0.658 758 V HN 0.488 nan 8.190 nan 0.000 0.452 759 A N -0.370 122.378 122.820 -0.121 0.000 1.933 759 A HA -0.191 4.129 4.320 0.000 0.000 0.218 759 A C 2.211 179.766 177.584 -0.048 0.000 1.175 759 A CA 2.179 54.170 52.037 -0.078 0.000 0.628 759 A CB -0.443 18.516 19.000 -0.068 0.000 0.814 759 A HN 0.564 nan 8.150 nan 0.000 0.444 760 L N -1.557 119.640 121.223 -0.043 0.000 2.249 760 L HA 0.009 4.349 4.340 0.000 0.000 0.207 760 L C 2.218 179.075 176.870 -0.021 0.000 1.090 760 L CA 1.808 56.631 54.840 -0.028 0.000 0.802 760 L CB -0.224 41.820 42.059 -0.025 0.000 0.947 760 L HN 0.280 nan 8.230 nan 0.000 0.453 761 T N -0.248 114.293 114.554 -0.021 0.000 2.896 761 T HA -0.034 4.316 4.350 0.000 0.000 0.263 761 T C 0.999 175.695 174.700 -0.006 0.000 1.050 761 T CA 0.967 63.063 62.100 -0.008 0.000 1.140 761 T CB -0.286 68.586 68.868 0.006 0.000 0.877 761 T HN 0.580 nan 8.240 nan 0.000 0.457 762 S N 2.712 118.404 115.700 -0.014 0.000 2.400 762 S HA 0.209 4.679 4.470 0.000 0.000 0.295 762 S C 0.056 174.648 174.600 -0.012 0.000 1.113 762 S CA -0.785 57.409 58.200 -0.010 0.000 1.064 762 S CB 0.073 63.264 63.200 -0.015 0.000 0.990 762 S HN 0.222 nan 8.310 nan 0.000 0.502 763 N N 4.073 122.769 118.700 -0.007 0.000 3.027 763 N HA -0.008 4.732 4.740 0.000 0.000 0.309 763 N C -0.701 174.806 175.510 -0.006 0.000 1.222 763 N CA 0.182 53.228 53.050 -0.007 0.000 1.187 763 N CB 0.002 38.487 38.487 -0.004 0.000 1.458 763 N HN 0.670 nan 8.380 nan 0.000 0.535 764 Q N 1.653 121.448 119.800 -0.009 0.000 2.339 764 Q HA 0.235 4.575 4.340 0.000 0.000 0.268 764 Q C -0.286 175.709 176.000 -0.009 0.000 1.027 764 Q CA -0.364 55.434 55.803 -0.007 0.000 0.759 764 Q CB 1.907 30.640 28.738 -0.008 0.000 1.244 764 Q HN 0.468 nan 8.270 nan 0.000 0.464 768 D N 3.586 123.985 120.400 -0.001 0.000 2.359 768 D HA 0.427 5.067 4.640 0.000 0.000 0.230 768 D C -0.315 175.986 176.300 0.001 0.000 1.118 768 D CA -0.117 53.883 54.000 -0.000 0.000 0.844 768 D CB 1.016 41.815 40.800 -0.001 0.000 1.059 768 D HN 0.413 nan 8.370 nan 0.000 0.493 769 L N 3.798 125.023 121.223 0.002 0.000 2.865 769 L HA 0.329 4.669 4.340 0.000 0.000 0.233 769 L C -0.094 176.778 176.870 0.003 0.000 1.320 769 L CA -0.368 54.474 54.840 0.003 0.000 1.225 769 L CB -1.029 41.032 42.059 0.004 0.000 1.542 769 L HN 0.388 nan 8.230 nan 0.000 0.432 770 S N 0.000 115.701 115.700 0.002 0.000 2.498 770 S HA 0.000 4.470 4.470 0.000 0.000 0.327 770 S CA 0.000 58.201 58.200 0.002 0.000 1.107 770 S CB 0.000 63.202 63.200 0.003 0.000 0.593 770 S HN 0.000 nan 8.310 nan 0.000 0.517