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 2wd6_1_B DATA FIRST_RESID 468 DATA SEQUENCE AYTAALAEAE SKKKQDGYLS EPRSQSLNFK SEPNAIRTID SSVHQYGQQE DATA SEQUENCE LDALVKSWGI SPTNPDRKKS RAYSYFNAIN SNNTYAKLVL EKDKPVDVTY DATA SEQUENCE TGLKNSSFNG KKISKVVYTY TLKETGFNDG TKMTMFASSD PTVTAWYNDY DATA SEQUENCE FTSTNINVKV KFYDEEGQLM NLTGGLVNFS SLNRGNGSGA IDKDAIESVR DATA SEQUENCE NFNGRYIPIS GSSIKIHENN SAYADSSNAE KSLGARWNTS EWDTTSSPNN DATA SEQUENCE WYGAIVGEIT QSEISFNMAS SKSGNIWFAF NSNINAIGVP TKP 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 468 A HA 0.000 nan 4.320 nan 0.000 0.244 468 A C 0.000 177.629 177.584 0.075 0.000 1.274 468 A CA 0.000 52.071 52.037 0.057 0.000 0.836 468 A CB 0.000 19.038 19.000 0.063 0.000 0.831 469 Y N 2.168 122.462 120.300 -0.009 0.000 2.193 469 Y HA -0.143 4.407 4.550 -0.000 0.000 0.285 469 Y C 2.345 178.242 175.900 -0.006 0.000 1.166 469 Y CA 3.087 61.181 58.100 -0.010 0.000 1.181 469 Y CB -0.567 37.883 38.460 -0.017 0.000 0.976 469 Y HN 0.320 nan 8.280 nan 0.000 0.520 470 T N 0.591 115.050 114.554 -0.159 0.000 2.737 470 T HA -0.117 4.232 4.350 -0.000 0.000 0.265 470 T C 2.108 176.710 174.700 -0.163 0.000 1.038 470 T CA 1.568 63.533 62.100 -0.224 0.000 1.144 470 T CB -0.715 68.121 68.868 -0.053 0.000 0.866 470 T HN 0.514 nan 8.240 nan 0.000 0.434 471 A N 1.009 123.780 122.820 -0.081 0.000 2.019 471 A HA 0.200 4.520 4.320 -0.000 0.000 0.219 471 A C 2.495 180.042 177.584 -0.062 0.000 1.164 471 A CA 1.757 53.760 52.037 -0.056 0.000 0.644 471 A CB -0.784 18.201 19.000 -0.024 0.000 0.805 471 A HN 0.506 nan 8.150 nan 0.000 0.449 472 A N -0.398 122.376 122.820 -0.078 0.000 1.930 472 A HA 0.118 4.438 4.320 -0.000 0.000 0.215 472 A C 2.096 179.630 177.584 -0.084 0.000 1.176 472 A CA 1.142 53.145 52.037 -0.056 0.000 0.632 472 A CB -0.455 18.530 19.000 -0.026 0.000 0.819 472 A HN 0.439 nan 8.150 nan 0.000 0.445 473 L N -0.672 120.436 121.223 -0.192 0.000 2.093 473 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 473 L C 3.094 179.900 176.870 -0.107 0.000 1.085 473 L CA 0.897 55.631 54.840 -0.178 0.000 0.755 473 L CB -0.543 41.327 42.059 -0.314 0.000 0.904 473 L HN 0.446 nan 8.230 nan 0.000 0.435 474 A N 0.154 122.910 122.820 -0.107 0.000 1.865 474 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 474 A C 2.262 179.814 177.584 -0.052 0.000 1.191 474 A CA 2.160 54.154 52.037 -0.072 0.000 0.623 474 A CB -0.576 18.384 19.000 -0.066 0.000 0.826 474 A HN 0.490 nan 8.150 nan 0.000 0.444 475 E N -0.324 119.853 120.200 -0.038 0.000 2.106 475 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 475 E C 2.086 178.679 176.600 -0.011 0.000 0.984 475 E CA 0.931 57.316 56.400 -0.025 0.000 0.806 475 E CB -0.285 29.417 29.700 0.004 0.000 0.750 475 E HN 0.516 nan 8.360 nan 0.000 0.458 476 A N 1.084 123.934 122.820 0.051 0.000 1.917 476 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 476 A C 2.067 179.665 177.584 0.024 0.000 1.182 476 A CA 1.968 54.078 52.037 0.123 0.000 0.633 476 A CB -0.639 18.418 19.000 0.096 0.000 0.819 476 A HN 0.366 nan 8.150 nan 0.000 0.448 477 E N 0.305 120.492 120.200 -0.021 0.000 2.047 477 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 477 E C 2.174 178.730 176.600 -0.074 0.000 0.987 477 E CA 1.734 58.110 56.400 -0.041 0.000 0.799 477 E CB -0.404 29.271 29.700 -0.041 0.000 0.752 477 E HN 0.477 nan 8.360 nan 0.000 0.449 478 S N 0.355 116.002 115.700 -0.090 0.000 2.370 478 S HA -0.107 4.363 4.470 -0.000 0.000 0.226 478 S C 1.479 175.972 174.600 -0.179 0.000 1.033 478 S CA 1.477 59.609 58.200 -0.113 0.000 1.011 478 S CB -0.193 62.946 63.200 -0.102 0.000 0.852 478 S HN 0.268 nan 8.310 nan 0.000 0.457 479 K N 1.361 121.589 120.400 -0.287 0.000 2.417 479 K HA 0.095 4.414 4.320 -0.000 0.000 0.196 479 K C 1.718 178.012 176.600 -0.511 0.000 1.023 479 K CA -0.009 55.956 56.287 -0.536 0.000 1.122 479 K CB 0.126 32.019 32.500 -1.011 0.000 0.850 479 K HN 0.447 nan 8.250 nan 0.000 0.521 480 K N 1.194 121.458 120.400 -0.226 0.000 2.211 480 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 480 K C 1.254 177.814 176.600 -0.065 0.000 1.047 480 K CA 1.389 57.630 56.287 -0.076 0.000 0.935 480 K CB -0.043 32.440 32.500 -0.028 0.000 0.728 480 K HN -0.008 nan 8.250 nan 0.000 0.452 481 K N 0.793 121.130 120.400 -0.106 0.000 2.426 481 K HA 0.048 4.368 4.320 -0.000 0.000 0.193 481 K C 0.144 176.686 176.600 -0.096 0.000 1.028 481 K CA 0.061 56.300 56.287 -0.079 0.000 1.047 481 K CB 0.275 32.736 32.500 -0.066 0.000 0.821 481 K HN 0.273 nan 8.250 nan 0.000 0.513 482 Q N 1.727 121.430 119.800 -0.162 0.000 2.332 482 Q HA 0.001 4.340 4.340 -0.000 0.000 0.263 482 Q C -0.732 175.202 176.000 -0.110 0.000 0.979 482 Q CA -0.348 55.366 55.803 -0.147 0.000 0.885 482 Q CB 0.586 29.175 28.738 -0.249 0.000 1.218 482 Q HN 0.069 nan 8.270 nan 0.000 0.405 483 D N 1.390 121.703 120.400 -0.146 0.000 3.146 483 D HA -0.132 4.508 4.640 -0.000 0.000 0.205 483 D C 1.211 177.076 176.300 -0.725 0.000 1.060 483 D CA 2.050 55.802 54.000 -0.413 0.000 0.765 483 D CB 0.204 40.888 40.800 -0.193 0.000 1.160 483 D HN 0.864 nan 8.370 nan 0.000 0.523 484 G N 1.261 109.216 108.800 -1.409 0.000 2.304 484 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.252 484 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.252 484 G C 0.207 174.753 174.900 -0.590 0.000 1.014 484 G CA 0.384 44.579 45.100 -1.508 0.000 0.619 484 G HN 0.487 nan 8.290 nan 0.000 0.525 485 Y N 0.194 120.253 120.300 -0.403 0.000 2.304 485 Y HA 0.585 5.135 4.550 -0.000 0.000 0.327 485 Y C 0.936 176.751 175.900 -0.141 0.000 1.209 485 Y CA -1.030 56.942 58.100 -0.213 0.000 1.299 485 Y CB 0.709 39.072 38.460 -0.162 0.000 1.249 485 Y HN 0.105 nan 8.280 nan 0.000 0.519 486 L N 2.527 123.768 121.223 0.030 0.000 2.513 486 L HA -0.051 4.289 4.340 -0.000 0.000 0.272 486 L C 1.426 178.331 176.870 0.058 0.000 1.187 486 L CA 0.448 55.310 54.840 0.036 0.000 0.895 486 L CB 0.397 42.474 42.059 0.031 0.000 1.147 486 L HN 0.880 nan 8.230 nan 0.000 0.483 487 S N 1.890 117.613 115.700 0.039 0.000 2.419 487 S HA -0.077 4.393 4.470 -0.000 0.000 0.235 487 S C 0.453 175.069 174.600 0.026 0.000 1.019 487 S CA 0.737 58.952 58.200 0.026 0.000 0.982 487 S CB -0.255 62.957 63.200 0.020 0.000 0.789 487 S HN 0.681 nan 8.310 nan 0.000 0.490 488 E N 2.156 122.378 120.200 0.037 0.000 2.182 488 E HA 0.398 4.747 4.350 -0.000 0.000 0.258 488 E C -2.970 173.653 176.600 0.038 0.000 0.879 488 E CA -2.735 53.685 56.400 0.034 0.000 0.754 488 E CB 1.641 31.366 29.700 0.041 0.000 1.162 488 E HN 0.196 nan 8.360 nan 0.000 0.419 489 P HA 0.054 nan 4.420 nan 0.000 0.266 489 P C -0.681 176.637 177.300 0.030 0.000 1.195 489 P CA 0.016 63.135 63.100 0.032 0.000 0.768 489 P CB 0.653 32.361 31.700 0.014 0.000 0.838 490 R N 0.669 121.189 120.500 0.033 0.000 2.764 490 R HA 0.551 4.890 4.340 -0.000 0.000 0.270 490 R C -0.379 175.955 176.300 0.057 0.000 1.014 490 R CA -0.708 55.420 56.100 0.047 0.000 0.904 490 R CB 1.738 32.071 30.300 0.054 0.000 1.236 490 R HN 0.567 nan 8.270 nan 0.000 0.466 491 S N 0.009 115.768 115.700 0.098 0.000 2.681 491 S HA 0.523 4.993 4.470 -0.000 0.000 0.299 491 S C -0.493 174.156 174.600 0.082 0.000 1.113 491 S CA -0.705 57.577 58.200 0.137 0.000 1.013 491 S CB 2.165 65.563 63.200 0.329 0.000 1.076 491 S HN 0.396 nan 8.310 nan 0.000 0.534 492 Q N 0.492 120.326 119.800 0.056 0.000 2.322 492 Q HA 0.584 4.924 4.340 -0.000 0.000 0.265 492 Q C -0.012 175.976 176.000 -0.020 0.000 0.985 492 Q CA -0.270 55.547 55.803 0.022 0.000 0.849 492 Q CB 1.688 30.429 28.738 0.006 0.000 1.274 492 Q HN 0.846 nan 8.270 nan 0.000 0.449 493 S N 3.313 118.995 115.700 -0.029 0.000 2.666 493 S HA 0.278 4.748 4.470 -0.000 0.000 0.239 493 S C 0.206 174.744 174.600 -0.103 0.000 1.031 493 S CA -0.451 57.651 58.200 -0.164 0.000 1.015 493 S CB 0.280 63.284 63.200 -0.327 0.000 0.981 493 S HN 0.578 nan 8.310 nan 0.000 0.547 494 L N 2.847 124.130 121.223 0.100 0.000 2.292 494 L HA 0.493 4.833 4.340 -0.000 0.000 0.284 494 L C -0.730 176.173 176.870 0.055 0.000 1.065 494 L CA -0.267 54.669 54.840 0.160 0.000 0.806 494 L CB 1.271 43.388 42.059 0.097 0.000 1.175 494 L HN 0.323 nan 8.230 nan 0.000 0.431 495 N N 4.236 122.975 118.700 0.065 0.000 2.626 495 N HA 0.261 5.000 4.740 -0.000 0.000 0.242 495 N C -1.385 174.222 175.510 0.162 0.000 1.005 495 N CA -0.451 52.640 53.050 0.067 0.000 0.905 495 N CB 0.575 39.086 38.487 0.040 0.000 1.128 495 N HN 0.430 nan 8.380 nan 0.000 0.512 496 F N 4.127 124.049 119.950 -0.048 0.000 2.710 496 F HA 0.451 4.978 4.527 -0.000 0.000 0.345 496 F C -0.065 175.727 175.800 -0.013 0.000 1.362 496 F CA -0.588 57.406 58.000 -0.010 0.000 1.175 496 F CB 0.478 39.459 39.000 -0.031 0.000 1.561 496 F HN 0.325 nan 8.300 nan 0.000 0.593 497 K N 0.656 120.949 120.400 -0.179 0.000 2.306 497 K HA 0.315 4.635 4.320 -0.000 0.000 0.200 497 K C -0.004 176.470 176.600 -0.209 0.000 1.083 497 K CA 0.322 56.500 56.287 -0.181 0.000 0.959 497 K CB 0.744 33.198 32.500 -0.077 0.000 0.994 497 K HN 0.239 nan 8.250 nan 0.000 0.492 498 S N 0.754 116.357 115.700 -0.163 0.000 2.584 498 S HA 0.182 4.652 4.470 -0.000 0.000 0.280 498 S C -1.936 172.634 174.600 -0.050 0.000 1.162 498 S CA -0.615 57.519 58.200 -0.111 0.000 0.951 498 S CB 1.151 64.321 63.200 -0.051 0.000 1.108 498 S HN 0.071 nan 8.310 nan 0.000 0.464 499 E N 4.705 124.883 120.200 -0.037 0.000 3.374 499 E HA 0.249 4.599 4.350 -0.000 0.000 0.223 499 E C -2.139 174.493 176.600 0.053 0.000 1.210 499 E CA -1.440 54.987 56.400 0.045 0.000 0.987 499 E CB 1.553 31.322 29.700 0.115 0.000 1.322 499 E HN 0.453 nan 8.360 nan 0.000 0.404 500 P HA 0.023 nan 4.420 nan 0.000 0.231 500 P C 0.369 177.703 177.300 0.056 0.000 1.168 500 P CA 0.485 63.608 63.100 0.038 0.000 0.779 500 P CB 0.633 32.345 31.700 0.020 0.000 0.844 501 N N -0.031 118.710 118.700 0.070 0.000 2.273 501 N HA 0.205 4.945 4.740 -0.000 0.000 0.231 501 N C 0.532 176.107 175.510 0.109 0.000 1.134 501 N CA -0.170 52.926 53.050 0.076 0.000 0.856 501 N CB 0.396 38.918 38.487 0.058 0.000 1.068 501 N HN 0.092 nan 8.380 nan 0.000 0.510 502 A N 0.660 123.571 122.820 0.151 0.000 2.448 502 A HA 0.329 4.649 4.320 -0.000 0.000 0.239 502 A C 0.349 178.061 177.584 0.213 0.000 1.080 502 A CA 0.053 52.221 52.037 0.219 0.000 0.779 502 A CB 0.164 19.355 19.000 0.317 0.000 1.026 502 A HN 0.250 nan 8.150 nan 0.000 0.499 503 I N 1.666 122.354 120.570 0.197 0.000 2.321 503 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 503 I C 0.727 176.898 176.117 0.090 0.000 0.998 503 I CA -0.120 61.254 61.300 0.123 0.000 1.227 503 I CB 1.006 39.056 38.000 0.083 0.000 1.368 503 I HN 0.607 nan 8.210 nan 0.000 0.466 504 R N 4.822 125.333 120.500 0.017 0.000 2.294 504 R HA 0.570 4.910 4.340 -0.000 0.000 0.319 504 R C -1.221 175.000 176.300 -0.132 0.000 0.984 504 R CA -0.205 55.782 56.100 -0.188 0.000 0.861 504 R CB 1.418 31.625 30.300 -0.156 0.000 1.104 504 R HN 0.567 nan 8.270 nan 0.000 0.451 505 T N 5.367 119.816 114.554 -0.175 0.000 2.881 505 T HA 0.506 4.855 4.350 -0.000 0.000 0.290 505 T C -0.319 174.331 174.700 -0.084 0.000 1.000 505 T CA -0.470 61.575 62.100 -0.091 0.000 0.978 505 T CB 1.436 70.269 68.868 -0.059 0.000 0.997 505 T HN 0.462 nan 8.240 nan 0.000 0.443 506 I N 2.163 122.710 120.570 -0.037 0.000 2.447 506 I HA 0.249 4.419 4.170 -0.000 0.000 0.287 506 I C 0.067 176.188 176.117 0.005 0.000 1.023 506 I CA -0.915 60.381 61.300 -0.006 0.000 1.083 506 I CB 1.721 39.731 38.000 0.018 0.000 1.245 506 I HN 0.568 nan 8.210 nan 0.000 0.434 507 D N 3.819 124.224 120.400 0.009 0.000 2.703 507 D HA -0.117 4.523 4.640 -0.000 0.000 0.225 507 D C 1.328 177.642 176.300 0.022 0.000 1.119 507 D CA 0.573 54.580 54.000 0.012 0.000 0.845 507 D CB 0.996 41.805 40.800 0.015 0.000 1.182 507 D HN 0.694 nan 8.370 nan 0.000 0.493 508 S N 1.390 117.101 115.700 0.019 0.000 2.547 508 S HA -0.157 4.312 4.470 -0.000 0.000 0.235 508 S C 1.778 176.400 174.600 0.037 0.000 0.980 508 S CA 1.027 59.242 58.200 0.026 0.000 0.941 508 S CB -0.171 63.041 63.200 0.019 0.000 0.763 508 S HN 0.453 nan 8.310 nan 0.000 0.532 509 S N 0.841 116.562 115.700 0.035 0.000 2.436 509 S HA 0.095 4.565 4.470 -0.000 0.000 0.228 509 S C 0.763 175.401 174.600 0.063 0.000 1.014 509 S CA 0.287 58.511 58.200 0.040 0.000 0.950 509 S CB -0.799 62.419 63.200 0.030 0.000 0.784 509 S HN 0.659 nan 8.310 nan 0.000 0.504 510 V N 2.751 122.708 119.914 0.073 0.000 2.498 510 V HA 0.390 4.510 4.120 -0.000 0.000 0.279 510 V C -0.402 175.776 176.094 0.139 0.000 1.048 510 V CA -0.677 61.687 62.300 0.106 0.000 0.967 510 V CB 0.337 32.217 31.823 0.095 0.000 0.988 510 V HN 0.537 nan 8.190 nan 0.000 0.473 511 H N 5.520 124.622 119.070 0.054 0.000 3.004 511 H HA 0.317 4.873 4.556 -0.000 0.000 0.267 511 H C 0.397 175.790 175.328 0.109 0.000 1.165 511 H CA 0.220 56.279 56.048 0.019 0.000 1.450 511 H CB 0.167 29.890 29.762 -0.065 0.000 1.488 511 H HN 0.776 nan 8.280 nan 0.000 0.478 512 Q N 5.313 125.013 119.800 -0.168 0.000 2.359 512 Q HA 0.031 4.371 4.340 -0.000 0.000 0.249 512 Q C -0.095 175.709 176.000 -0.327 0.000 1.181 512 Q CA 0.045 55.763 55.803 -0.142 0.000 0.897 512 Q CB 0.168 28.875 28.738 -0.053 0.000 1.424 512 Q HN 0.668 nan 8.270 nan 0.000 0.478 513 Y N 0.767 120.843 120.300 -0.374 0.000 2.139 513 Y HA 0.114 4.664 4.550 -0.000 0.000 0.368 513 Y C 1.413 177.245 175.900 -0.112 0.000 1.260 513 Y CA 0.298 58.236 58.100 -0.271 0.000 1.696 513 Y CB 0.465 38.883 38.460 -0.070 0.000 1.439 513 Y HN 0.582 nan 8.280 nan 0.000 0.707 514 G N -0.907 107.991 108.800 0.165 0.000 2.605 514 G HA2 0.299 4.258 3.960 -0.000 0.000 0.296 514 G HA3 0.299 4.258 3.960 -0.000 0.000 0.296 514 G C -0.404 174.588 174.900 0.152 0.000 1.304 514 G CA -0.625 44.541 45.100 0.111 0.000 0.941 514 G HN 0.614 nan 8.290 nan 0.000 0.475 515 Q N -0.401 119.463 119.800 0.107 0.000 2.016 515 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 515 Q C 2.240 178.315 176.000 0.125 0.000 0.978 515 Q CA 1.966 57.829 55.803 0.099 0.000 0.833 515 Q CB -0.047 28.715 28.738 0.040 0.000 0.895 515 Q HN 0.651 nan 8.270 nan 0.000 0.427 516 Q N 0.158 120.019 119.800 0.101 0.000 2.137 516 Q HA -0.155 4.185 4.340 -0.000 0.000 0.198 516 Q C 1.809 177.879 176.000 0.118 0.000 0.960 516 Q CA 1.410 57.272 55.803 0.098 0.000 0.847 516 Q CB 0.084 28.862 28.738 0.066 0.000 0.915 516 Q HN 0.475 nan 8.270 nan 0.000 0.448 517 E N 0.088 120.369 120.200 0.135 0.000 2.048 517 E HA -0.269 4.081 4.350 -0.000 0.000 0.202 517 E C 1.719 178.461 176.600 0.236 0.000 1.021 517 E CA 1.439 57.945 56.400 0.177 0.000 0.825 517 E CB -0.151 29.662 29.700 0.188 0.000 0.756 517 E HN 0.303 nan 8.360 nan 0.000 0.454 518 L N 0.933 122.328 121.223 0.286 0.000 2.291 518 L HA -0.078 4.262 4.340 -0.000 0.000 0.214 518 L C 1.783 178.729 176.870 0.127 0.000 1.120 518 L CA 2.042 56.999 54.840 0.195 0.000 0.799 518 L CB -0.214 41.964 42.059 0.198 0.000 0.925 518 L HN 0.235 nan 8.230 nan 0.000 0.446 519 D N -0.989 119.540 120.400 0.214 0.000 2.149 519 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 519 D C 2.120 178.461 176.300 0.067 0.000 0.972 519 D CA 1.168 55.322 54.000 0.257 0.000 0.835 519 D CB 0.144 41.120 40.800 0.293 0.000 0.966 519 D HN 0.366 nan 8.370 nan 0.000 0.476 520 A N 0.366 123.200 122.820 0.023 0.000 1.898 520 A HA 0.011 4.331 4.320 -0.000 0.000 0.214 520 A C 2.280 179.772 177.584 -0.154 0.000 1.183 520 A CA 0.627 52.639 52.037 -0.041 0.000 0.622 520 A CB -0.978 18.022 19.000 -0.001 0.000 0.824 520 A HN 0.394 nan 8.150 nan 0.000 0.444 521 L N 0.131 121.250 121.223 -0.173 0.000 2.058 521 L HA -0.298 4.042 4.340 -0.000 0.000 0.226 521 L C 2.588 178.878 176.870 -0.966 0.000 1.089 521 L CA 2.645 57.241 54.840 -0.407 0.000 0.799 521 L CB -0.200 41.687 42.059 -0.287 0.000 0.900 521 L HN 0.469 nan 8.230 nan 0.000 0.442 522 V N -4.151 115.215 119.914 -0.913 0.000 2.992 522 V HA -0.096 4.023 4.120 -0.000 0.000 0.250 522 V C 2.317 178.083 176.094 -0.547 0.000 1.090 522 V CA 0.974 62.602 62.300 -1.120 0.000 1.101 522 V CB -0.260 30.840 31.823 -1.206 0.000 0.743 522 V HN 0.357 nan 8.190 nan 0.000 0.468 523 K N 1.621 121.818 120.400 -0.337 0.000 2.044 523 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 523 K C 2.467 178.989 176.600 -0.130 0.000 1.049 523 K CA 2.088 58.263 56.287 -0.187 0.000 0.927 523 K CB -0.468 31.944 32.500 -0.148 0.000 0.713 523 K HN 0.689 nan 8.250 nan 0.000 0.443 524 S N -0.188 115.402 115.700 -0.182 0.000 2.462 524 S HA -0.154 4.315 4.470 -0.000 0.000 0.243 524 S C 1.045 175.747 174.600 0.170 0.000 1.003 524 S CA 0.891 59.065 58.200 -0.042 0.000 0.970 524 S CB -0.203 62.966 63.200 -0.051 0.000 0.762 524 S HN 0.395 nan 8.310 nan 0.000 0.510 525 W N 0.558 121.883 121.300 0.041 0.000 3.127 525 W HA 0.559 5.219 4.660 -0.000 0.000 0.344 525 W C 1.686 178.278 176.519 0.121 0.000 1.151 525 W CA -0.393 57.019 57.345 0.113 0.000 1.765 525 W CB -0.821 28.799 29.460 0.267 0.000 1.085 525 W HN 0.492 nan 8.180 nan 0.000 0.596 526 G N 0.604 109.535 108.800 0.219 0.000 2.195 526 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.224 526 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.224 526 G C 0.084 175.024 174.900 0.066 0.000 0.990 526 G CA -0.339 44.842 45.100 0.134 0.000 0.639 526 G HN -0.014 nan 8.290 nan 0.000 0.514 527 I N 2.500 123.071 120.570 0.002 0.000 2.357 527 I HA 0.559 4.729 4.170 -0.000 0.000 0.300 527 I C 0.545 176.625 176.117 -0.062 0.000 1.159 527 I CA 0.150 61.374 61.300 -0.126 0.000 1.339 527 I CB -0.094 37.592 38.000 -0.523 0.000 1.458 527 I HN 0.126 nan 8.210 nan 0.000 0.577 528 S N 8.037 123.680 115.700 -0.095 0.000 2.536 528 S HA 0.545 5.015 4.470 -0.000 0.000 0.271 528 S C -1.801 172.592 174.600 -0.345 0.000 1.134 528 S CA -0.989 57.006 58.200 -0.341 0.000 0.897 528 S CB 2.218 65.297 63.200 -0.202 0.000 1.094 528 S HN 0.291 nan 8.310 nan 0.000 0.473 529 P HA -0.052 nan 4.420 nan 0.000 0.220 529 P C 1.058 178.280 177.300 -0.130 0.000 1.148 529 P CA 1.329 64.268 63.100 -0.269 0.000 0.803 529 P CB -0.380 31.144 31.700 -0.294 0.000 0.782 530 T N -5.234 109.230 114.554 -0.149 0.000 3.086 530 T HA 0.058 4.407 4.350 -0.000 0.000 0.250 530 T C 0.903 175.570 174.700 -0.055 0.000 1.074 530 T CA -0.436 61.614 62.100 -0.083 0.000 0.988 530 T CB -0.834 67.985 68.868 -0.081 0.000 0.988 530 T HN -0.068 nan 8.240 nan 0.000 0.530 531 N N 3.365 122.032 118.700 -0.055 0.000 2.440 531 N HA 0.065 4.805 4.740 -0.000 0.000 0.265 531 N C -1.275 174.232 175.510 -0.006 0.000 1.239 531 N CA -1.444 51.593 53.050 -0.021 0.000 0.909 531 N CB 1.490 39.973 38.487 -0.007 0.000 1.066 531 N HN 0.074 nan 8.380 nan 0.000 0.474 532 P HA -0.166 nan 4.420 nan 0.000 0.217 532 P C 0.078 177.383 177.300 0.008 0.000 1.151 532 P CA 1.153 64.254 63.100 0.002 0.000 0.849 532 P CB 0.092 31.794 31.700 0.004 0.000 0.787 533 D N -0.083 120.326 120.400 0.016 0.000 2.348 533 D HA -0.001 4.639 4.640 -0.000 0.000 0.253 533 D C 1.468 177.779 176.300 0.019 0.000 1.161 533 D CA -0.241 53.771 54.000 0.021 0.000 0.876 533 D CB 0.632 41.454 40.800 0.036 0.000 1.160 533 D HN 0.097 nan 8.370 nan 0.000 0.459 534 R N 3.208 123.712 120.500 0.005 0.000 2.275 534 R HA 0.052 4.392 4.340 -0.000 0.000 0.199 534 R C 1.257 177.541 176.300 -0.027 0.000 0.989 534 R CA 0.379 56.476 56.100 -0.005 0.000 1.016 534 R CB 0.124 30.413 30.300 -0.018 0.000 0.918 534 R HN 0.250 nan 8.270 nan 0.000 0.473 535 K N 1.331 121.719 120.400 -0.020 0.000 2.057 535 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 535 K C 1.743 178.385 176.600 0.070 0.000 1.050 535 K CA 1.656 57.930 56.287 -0.021 0.000 0.935 535 K CB 0.077 32.591 32.500 0.024 0.000 0.715 535 K HN 0.235 nan 8.250 nan 0.000 0.439 536 K N 0.184 120.637 120.400 0.088 0.000 2.186 536 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 536 K C 2.278 178.941 176.600 0.105 0.000 1.052 536 K CA 1.187 57.538 56.287 0.107 0.000 0.965 536 K CB 0.081 32.641 32.500 0.100 0.000 0.746 536 K HN 0.081 nan 8.250 nan 0.000 0.457 537 S N 1.306 117.056 115.700 0.083 0.000 2.406 537 S HA -0.082 4.388 4.470 -0.000 0.000 0.228 537 S C 1.998 176.702 174.600 0.173 0.000 1.020 537 S CA 0.618 58.880 58.200 0.104 0.000 0.965 537 S CB -0.020 63.210 63.200 0.051 0.000 0.798 537 S HN 0.192 nan 8.310 nan 0.000 0.488 538 R N 0.798 121.370 120.500 0.121 0.000 2.119 538 R HA 0.245 4.584 4.340 -0.000 0.000 0.222 538 R C 2.730 179.256 176.300 0.376 0.000 1.088 538 R CA 0.983 57.173 56.100 0.150 0.000 0.984 538 R CB -0.619 29.620 30.300 -0.102 0.000 0.884 538 R HN 0.561 nan 8.270 nan 0.000 0.447 539 A N 0.432 123.487 122.820 0.392 0.000 1.908 539 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 539 A C 1.939 179.715 177.584 0.320 0.000 1.181 539 A CA 1.286 53.602 52.037 0.464 0.000 0.627 539 A CB -0.714 18.458 19.000 0.287 0.000 0.818 539 A HN 0.456 nan 8.150 nan 0.000 0.445 540 Y N 1.120 121.505 120.300 0.142 0.000 2.181 540 Y HA -0.189 4.361 4.550 -0.000 0.000 0.288 540 Y C 2.763 178.802 175.900 0.232 0.000 1.146 540 Y CA 1.745 59.931 58.100 0.144 0.000 1.164 540 Y CB -0.377 38.117 38.460 0.057 0.000 0.982 540 Y HN 0.304 nan 8.280 nan 0.000 0.515 541 S N -0.456 115.414 115.700 0.283 0.000 2.374 541 S HA -0.238 4.231 4.470 -0.000 0.000 0.227 541 S C 1.662 176.295 174.600 0.055 0.000 1.037 541 S CA 1.754 60.053 58.200 0.166 0.000 1.024 541 S CB -0.635 62.714 63.200 0.247 0.000 0.861 541 S HN 0.552 nan 8.310 nan 0.000 0.456 542 Y N 0.358 120.686 120.300 0.048 0.000 2.184 542 Y HA 0.003 4.553 4.550 -0.000 0.000 0.290 542 Y C 2.100 177.917 175.900 -0.138 0.000 1.129 542 Y CA 0.674 58.770 58.100 -0.006 0.000 1.144 542 Y CB -0.913 37.610 38.460 0.105 0.000 0.995 542 Y HN 0.326 nan 8.280 nan 0.000 0.513 543 F N 1.353 121.276 119.950 -0.045 0.000 2.065 543 F HA -0.321 4.206 4.527 -0.000 0.000 0.298 543 F C 2.251 177.841 175.800 -0.349 0.000 1.112 543 F CA 2.199 60.106 58.000 -0.155 0.000 1.212 543 F CB -0.829 38.103 39.000 -0.114 0.000 0.975 543 F HN 0.072 nan 8.300 nan 0.000 0.476 544 N N 0.562 118.831 118.700 -0.719 0.000 2.149 544 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 544 N C 1.831 176.961 175.510 -0.633 0.000 1.019 544 N CA 1.592 54.159 53.050 -0.806 0.000 0.857 544 N CB -0.490 37.578 38.487 -0.698 0.000 0.997 544 N HN 0.451 nan 8.380 nan 0.000 0.426 545 A N 0.330 122.831 122.820 -0.531 0.000 1.865 545 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 545 A C 2.251 179.444 177.584 -0.652 0.000 1.191 545 A CA 1.482 53.217 52.037 -0.503 0.000 0.623 545 A CB -0.874 17.847 19.000 -0.465 0.000 0.826 545 A HN 0.408 nan 8.150 nan 0.000 0.444 546 I N 0.164 120.224 120.570 -0.849 0.000 2.439 546 I HA -0.139 4.030 4.170 -0.000 0.000 0.251 546 I C 1.711 177.103 176.117 -1.207 0.000 1.139 546 I CA 1.425 62.018 61.300 -1.178 0.000 1.438 546 I CB -0.434 36.690 38.000 -1.460 0.000 1.085 546 I HN 0.352 nan 8.210 nan 0.000 0.427 547 N N -0.104 117.938 118.700 -1.098 0.000 2.585 547 N HA -0.154 4.585 4.740 -0.000 0.000 0.188 547 N C 1.854 177.108 175.510 -0.427 0.000 1.102 547 N CA 1.166 53.777 53.050 -0.732 0.000 0.920 547 N CB -0.213 37.724 38.487 -0.917 0.000 0.963 547 N HN 0.527 nan 8.380 nan 0.000 0.447 548 S N -1.748 113.692 115.700 -0.433 0.000 2.496 548 S HA 0.016 4.485 4.470 -0.000 0.000 0.224 548 S C 0.689 175.177 174.600 -0.186 0.000 0.996 548 S CA -0.158 57.881 58.200 -0.268 0.000 0.927 548 S CB -0.162 62.883 63.200 -0.259 0.000 0.774 548 S HN 0.198 nan 8.310 nan 0.000 0.524 549 N N 2.344 120.930 118.700 -0.189 0.000 2.500 549 N HA 0.280 5.020 4.740 -0.000 0.000 0.236 549 N C -0.621 174.920 175.510 0.051 0.000 1.022 549 N CA -0.292 52.725 53.050 -0.055 0.000 0.935 549 N CB 0.429 38.930 38.487 0.023 0.000 1.147 549 N HN 0.142 nan 8.380 nan 0.000 0.512 550 N N 0.971 119.677 118.700 0.010 0.000 2.383 550 N HA -0.055 4.685 4.740 -0.000 0.000 0.192 550 N C 1.253 176.784 175.510 0.035 0.000 1.141 550 N CA 0.327 53.404 53.050 0.044 0.000 0.851 550 N CB 0.132 38.630 38.487 0.018 0.000 0.976 550 N HN 0.632 nan 8.380 nan 0.000 0.465 551 T N -3.063 111.475 114.554 -0.026 0.000 3.055 551 T HA -0.025 4.324 4.350 -0.000 0.000 0.265 551 T C 0.629 175.264 174.700 -0.108 0.000 1.111 551 T CA 0.345 62.389 62.100 -0.092 0.000 1.118 551 T CB -0.382 68.383 68.868 -0.173 0.000 0.909 551 T HN -0.004 nan 8.240 nan 0.000 0.501 552 Y N 2.075 122.411 120.300 0.061 0.000 2.346 552 Y HA 0.520 5.069 4.550 -0.000 0.000 0.330 552 Y C 0.871 176.854 175.900 0.139 0.000 1.178 552 Y CA -1.130 57.051 58.100 0.135 0.000 1.331 552 Y CB 0.417 38.988 38.460 0.185 0.000 1.253 552 Y HN 0.226 nan 8.280 nan 0.000 0.529 553 A N 4.096 127.097 122.820 0.302 0.000 2.354 553 A HA 0.405 4.725 4.320 -0.000 0.000 0.281 553 A C -0.330 177.351 177.584 0.161 0.000 1.174 553 A CA -0.848 51.298 52.037 0.181 0.000 0.828 553 A CB -0.193 18.884 19.000 0.128 0.000 1.099 553 A HN 0.729 nan 8.150 nan 0.000 0.516 554 K N 2.159 122.621 120.400 0.103 0.000 2.248 554 K HA 0.601 4.921 4.320 -0.000 0.000 0.281 554 K C -0.893 175.643 176.600 -0.107 0.000 1.054 554 K CA 0.397 56.648 56.287 -0.060 0.000 0.903 554 K CB 0.965 33.504 32.500 0.066 0.000 1.077 554 K HN 0.628 nan 8.250 nan 0.000 0.474 555 L N 2.525 123.574 121.223 -0.290 0.000 2.401 555 L HA 0.501 4.841 4.340 -0.000 0.000 0.266 555 L C -0.859 175.872 176.870 -0.231 0.000 0.991 555 L CA -1.376 53.374 54.840 -0.149 0.000 0.818 555 L CB 2.164 44.169 42.059 -0.090 0.000 1.321 555 L HN 0.239 nan 8.230 nan 0.000 0.413 556 V N 4.202 124.047 119.914 -0.116 0.000 2.277 556 V HA 0.299 4.419 4.120 -0.000 0.000 0.269 556 V C 0.292 176.412 176.094 0.044 0.000 1.036 556 V CA -0.424 61.851 62.300 -0.043 0.000 0.821 556 V CB 1.105 32.927 31.823 -0.001 0.000 1.052 556 V HN 0.498 nan 8.190 nan 0.000 0.462 557 L N 4.534 125.761 121.223 0.006 0.000 2.453 557 L HA 0.288 4.628 4.340 -0.000 0.000 0.272 557 L C 0.600 177.487 176.870 0.030 0.000 1.182 557 L CA 0.250 55.101 54.840 0.020 0.000 0.858 557 L CB 0.345 42.397 42.059 -0.011 0.000 1.120 557 L HN 0.589 nan 8.230 nan 0.000 0.474 558 E N 2.441 122.662 120.200 0.035 0.000 2.204 558 E HA 0.199 4.549 4.350 -0.000 0.000 0.276 558 E C -0.557 176.044 176.600 0.002 0.000 0.974 558 E CA -0.953 55.459 56.400 0.019 0.000 0.815 558 E CB 1.618 31.336 29.700 0.030 0.000 1.119 558 E HN 0.301 nan 8.360 nan 0.000 0.393 559 K N 2.731 123.123 120.400 -0.014 0.000 2.466 559 K HA -0.144 4.176 4.320 -0.000 0.000 0.278 559 K C -0.650 175.940 176.600 -0.015 0.000 1.048 559 K CA 0.458 56.732 56.287 -0.020 0.000 1.088 559 K CB 0.094 32.576 32.500 -0.029 0.000 0.884 559 K HN 0.478 nan 8.250 nan 0.000 0.478 560 D N 1.811 122.201 120.400 -0.017 0.000 3.041 560 D HA -0.166 4.474 4.640 -0.000 0.000 0.220 560 D C -0.856 175.439 176.300 -0.008 0.000 1.157 560 D CA 1.131 55.121 54.000 -0.016 0.000 0.876 560 D CB -0.703 40.087 40.800 -0.018 0.000 1.107 560 D HN 0.573 nan 8.370 nan 0.000 0.422 561 K N 0.817 121.217 120.400 0.000 0.000 2.473 561 K HA 0.381 4.701 4.320 -0.000 0.000 0.246 561 K C -2.701 173.911 176.600 0.019 0.000 1.011 561 K CA -1.656 54.637 56.287 0.011 0.000 0.984 561 K CB 1.562 34.074 32.500 0.020 0.000 1.250 561 K HN -0.218 nan 8.250 nan 0.000 0.454 562 P HA -0.000 nan 4.420 nan 0.000 0.268 562 P C -1.085 176.239 177.300 0.039 0.000 1.204 562 P CA -0.397 62.712 63.100 0.015 0.000 0.768 562 P CB 0.911 32.606 31.700 -0.008 0.000 0.842 563 V N 3.923 123.881 119.914 0.072 0.000 2.444 563 V HA 0.227 4.346 4.120 -0.000 0.000 0.294 563 V C -0.182 175.975 176.094 0.104 0.000 1.022 563 V CA -0.583 61.779 62.300 0.103 0.000 0.850 563 V CB 1.729 33.642 31.823 0.151 0.000 0.992 563 V HN 0.452 nan 8.190 nan 0.000 0.426 564 D N 3.214 123.653 120.400 0.064 0.000 2.255 564 D HA 0.485 5.125 4.640 -0.000 0.000 0.249 564 D C -0.481 175.871 176.300 0.087 0.000 1.078 564 D CA 0.025 54.051 54.000 0.044 0.000 0.896 564 D CB 2.289 43.095 40.800 0.009 0.000 1.194 564 D HN 0.273 nan 8.370 nan 0.000 0.429 565 V N 2.372 122.358 119.914 0.119 0.000 2.409 565 V HA 0.267 4.387 4.120 -0.000 0.000 0.290 565 V C 0.147 176.262 176.094 0.035 0.000 1.017 565 V CA -0.692 61.662 62.300 0.090 0.000 0.841 565 V CB 1.714 33.689 31.823 0.254 0.000 1.003 565 V HN 0.452 nan 8.190 nan 0.000 0.426 566 T N 4.849 119.341 114.554 -0.103 0.000 2.837 566 T HA 0.656 5.006 4.350 -0.000 0.000 0.285 566 T C -0.932 173.656 174.700 -0.187 0.000 0.984 566 T CA -0.128 61.942 62.100 -0.051 0.000 1.049 566 T CB 0.674 69.512 68.868 -0.050 0.000 0.947 566 T HN 0.442 nan 8.240 nan 0.000 0.472 567 Y N 1.706 122.090 120.300 0.139 0.000 2.350 567 Y HA 0.525 5.075 4.550 -0.000 0.000 0.338 567 Y C 1.020 176.994 175.900 0.124 0.000 0.961 567 Y CA -1.001 57.194 58.100 0.159 0.000 1.100 567 Y CB 1.590 40.198 38.460 0.246 0.000 1.179 567 Y HN 0.740 nan 8.280 nan 0.000 0.454 568 T N -2.026 112.667 114.554 0.231 0.000 2.883 568 T HA 0.638 4.987 4.350 -0.000 0.000 0.284 568 T C 0.821 175.621 174.700 0.168 0.000 1.041 568 T CA -0.627 61.569 62.100 0.160 0.000 1.007 568 T CB 1.411 70.329 68.868 0.084 0.000 1.220 568 T HN 1.202 nan 8.240 nan 0.000 0.552 569 G N 0.158 109.036 108.800 0.129 0.000 2.249 569 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.273 569 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.273 569 G C -0.202 174.781 174.900 0.139 0.000 1.036 569 G CA -0.088 45.082 45.100 0.117 0.000 0.824 569 G HN 0.730 nan 8.290 nan 0.000 0.504 570 L N -0.819 120.504 121.223 0.167 0.000 2.410 570 L HA 0.455 4.795 4.340 -0.000 0.000 0.273 570 L C 1.353 178.309 176.870 0.144 0.000 1.152 570 L CA 0.952 55.903 54.840 0.186 0.000 0.855 570 L CB 1.269 43.473 42.059 0.242 0.000 1.129 570 L HN 0.262 nan 8.230 nan 0.000 0.463 571 K N 1.193 121.671 120.400 0.129 0.000 2.450 571 K HA 0.239 4.559 4.320 -0.000 0.000 0.206 571 K C 0.752 177.404 176.600 0.087 0.000 1.148 571 K CA 0.103 56.447 56.287 0.095 0.000 1.014 571 K CB 0.566 33.112 32.500 0.077 0.000 0.966 571 K HN 0.447 nan 8.250 nan 0.000 0.566 572 N N -0.351 118.411 118.700 0.103 0.000 2.227 572 N HA 0.119 4.858 4.740 -0.000 0.000 0.196 572 N C -0.503 175.071 175.510 0.106 0.000 1.142 572 N CA 0.161 53.263 53.050 0.086 0.000 0.887 572 N CB 1.182 39.709 38.487 0.067 0.000 1.022 572 N HN -0.130 nan 8.380 nan 0.000 0.500 573 S N 0.346 116.140 115.700 0.156 0.000 2.525 573 S HA 0.663 5.133 4.470 -0.000 0.000 0.290 573 S C 0.162 174.848 174.600 0.143 0.000 1.152 573 S CA -0.606 57.715 58.200 0.202 0.000 1.072 573 S CB 1.970 65.389 63.200 0.365 0.000 1.027 573 S HN 0.310 nan 8.310 nan 0.000 0.500 574 S N 1.450 117.221 115.700 0.117 0.000 2.587 574 S HA 0.755 5.224 4.470 -0.000 0.000 0.269 574 S C -1.633 173.030 174.600 0.106 0.000 1.154 574 S CA -0.894 57.358 58.200 0.087 0.000 0.824 574 S CB 1.117 64.344 63.200 0.044 0.000 1.118 574 S HN 0.578 nan 8.310 nan 0.000 0.462 575 F N 2.270 122.179 119.950 -0.068 0.000 2.539 575 F HA 0.617 5.144 4.527 -0.000 0.000 0.328 575 F C 0.302 176.062 175.800 -0.068 0.000 1.148 575 F CA -0.348 57.594 58.000 -0.095 0.000 0.940 575 F CB 1.283 40.196 39.000 -0.145 0.000 1.194 575 F HN 0.948 nan 8.300 nan 0.000 0.438 576 N N 4.433 122.674 118.700 -0.765 0.000 2.707 576 N HA -0.186 4.554 4.740 -0.000 0.000 0.253 576 N C 0.834 176.158 175.510 -0.310 0.000 0.998 576 N CA 1.780 54.443 53.050 -0.645 0.000 0.751 576 N CB -0.949 36.963 38.487 -0.959 0.000 0.920 576 N HN 1.542 nan 8.380 nan 0.000 0.539 577 G N -1.486 107.202 108.800 -0.187 0.000 2.195 577 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.246 577 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.246 577 G C 0.038 174.910 174.900 -0.047 0.000 0.984 577 G CA 0.603 45.642 45.100 -0.101 0.000 0.633 577 G HN 0.741 nan 8.290 nan 0.000 0.525 578 K N 1.114 121.500 120.400 -0.025 0.000 2.235 578 K HA 0.569 4.889 4.320 -0.000 0.000 0.266 578 K C 0.382 177.021 176.600 0.064 0.000 0.980 578 K CA -0.838 55.468 56.287 0.033 0.000 0.849 578 K CB 0.825 33.364 32.500 0.064 0.000 1.098 578 K HN 0.186 nan 8.250 nan 0.000 0.445 579 K N 5.204 125.641 120.400 0.062 0.000 2.416 579 K HA 0.100 4.420 4.320 -0.000 0.000 0.283 579 K C -0.639 176.022 176.600 0.102 0.000 1.037 579 K CA -0.108 56.225 56.287 0.077 0.000 0.995 579 K CB 0.276 32.817 32.500 0.068 0.000 0.938 579 K HN 0.609 nan 8.250 nan 0.000 0.475 580 I N 3.959 124.601 120.570 0.120 0.000 2.371 580 I HA -0.009 4.161 4.170 -0.000 0.000 0.290 580 I C 0.799 177.018 176.117 0.170 0.000 1.028 580 I CA 0.047 61.437 61.300 0.150 0.000 1.345 580 I CB 1.701 39.794 38.000 0.154 0.000 1.407 580 I HN 0.713 nan 8.210 nan 0.000 0.501 581 S N 4.666 120.470 115.700 0.172 0.000 2.505 581 S HA 0.171 4.641 4.470 -0.000 0.000 0.216 581 S C 0.256 174.962 174.600 0.177 0.000 1.018 581 S CA 0.074 58.369 58.200 0.158 0.000 0.911 581 S CB 0.202 63.478 63.200 0.127 0.000 0.818 581 S HN 0.608 nan 8.310 nan 0.000 0.497 582 K N 0.853 121.378 120.400 0.208 0.000 2.583 582 K HA 0.443 4.763 4.320 -0.000 0.000 0.260 582 K C -2.238 174.473 176.600 0.186 0.000 0.931 582 K CA -0.315 56.093 56.287 0.201 0.000 0.849 582 K CB 1.980 34.568 32.500 0.146 0.000 1.347 582 K HN -0.029 nan 8.250 nan 0.000 0.425 583 V N 4.361 124.345 119.914 0.117 0.000 2.709 583 V HA 0.638 4.758 4.120 -0.000 0.000 0.308 583 V C -1.507 174.581 176.094 -0.011 0.000 1.062 583 V CA -0.515 61.681 62.300 -0.174 0.000 0.901 583 V CB 2.009 33.515 31.823 -0.530 0.000 1.003 583 V HN 0.522 nan 8.190 nan 0.000 0.425 584 V N 7.256 127.082 119.914 -0.147 0.000 2.448 584 V HA 0.510 4.630 4.120 -0.000 0.000 0.295 584 V C -1.072 174.871 176.094 -0.252 0.000 1.025 584 V CA -0.646 61.625 62.300 -0.049 0.000 0.859 584 V CB 1.478 33.317 31.823 0.027 0.000 0.988 584 V HN 0.824 nan 8.190 nan 0.000 0.431 585 Y N 1.837 122.094 120.300 -0.071 0.000 2.330 585 Y HA 0.548 5.098 4.550 -0.000 0.000 0.336 585 Y C 0.837 176.481 175.900 -0.427 0.000 1.036 585 Y CA -0.418 57.498 58.100 -0.307 0.000 1.125 585 Y CB 1.959 40.224 38.460 -0.325 0.000 1.194 585 Y HN 0.558 nan 8.280 nan 0.000 0.469 586 T N 3.929 118.267 114.554 -0.360 0.000 2.770 586 T HA 0.391 4.741 4.350 -0.000 0.000 0.283 586 T C -1.232 173.222 174.700 -0.410 0.000 0.988 586 T CA -0.707 61.216 62.100 -0.294 0.000 0.957 586 T CB -0.006 68.758 68.868 -0.173 0.000 0.930 586 T HN 0.253 nan 8.240 nan 0.000 0.443 587 Y N 1.513 121.798 120.300 -0.025 0.000 2.341 587 Y HA 0.531 5.081 4.550 -0.000 0.000 0.337 587 Y C 0.757 176.614 175.900 -0.071 0.000 1.014 587 Y CA -0.947 57.111 58.100 -0.069 0.000 1.111 587 Y CB 1.674 40.108 38.460 -0.042 0.000 1.194 587 Y HN 0.506 nan 8.280 nan 0.000 0.462 588 T N 4.635 119.219 114.554 0.049 0.000 2.985 588 T HA 0.176 4.525 4.350 -0.000 0.000 0.315 588 T C -0.836 173.846 174.700 -0.029 0.000 1.001 588 T CA -0.661 61.440 62.100 0.001 0.000 1.016 588 T CB 0.591 69.439 68.868 -0.033 0.000 0.993 588 T HN 0.432 nan 8.240 nan 0.000 0.454 589 L N 4.164 125.371 121.223 -0.027 0.000 2.660 589 L HA 0.147 4.487 4.340 -0.000 0.000 0.272 589 L C 1.022 177.864 176.870 -0.046 0.000 1.194 589 L CA 0.910 55.720 54.840 -0.050 0.000 0.945 589 L CB 0.228 42.264 42.059 -0.037 0.000 1.212 589 L HN 0.423 nan 8.230 nan 0.000 0.490 590 K N 3.313 123.679 120.400 -0.057 0.000 2.286 590 K HA 0.264 4.584 4.320 -0.000 0.000 0.203 590 K C 0.061 176.639 176.600 -0.037 0.000 1.078 590 K CA 0.550 56.810 56.287 -0.046 0.000 0.957 590 K CB 0.304 32.774 32.500 -0.050 0.000 1.018 590 K HN 0.716 nan 8.250 nan 0.000 0.484 591 E N 0.040 120.217 120.200 -0.039 0.000 2.331 591 E HA 0.271 4.620 4.350 -0.000 0.000 0.275 591 E C -1.538 175.051 176.600 -0.019 0.000 0.895 591 E CA -0.212 56.173 56.400 -0.026 0.000 0.753 591 E CB 2.371 32.059 29.700 -0.019 0.000 1.216 591 E HN -0.051 nan 8.360 nan 0.000 0.434 592 T N 0.787 115.338 114.554 -0.005 0.000 2.900 592 T HA 0.530 4.880 4.350 -0.000 0.000 0.303 592 T C 0.299 175.022 174.700 0.039 0.000 1.142 592 T CA 0.073 62.186 62.100 0.023 0.000 1.007 592 T CB 1.394 70.284 68.868 0.037 0.000 1.156 592 T HN 0.481 nan 8.240 nan 0.000 0.490 593 G N 1.746 110.590 108.800 0.074 0.000 3.042 593 G HA2 0.217 4.176 3.960 -0.000 0.000 0.212 593 G HA3 0.217 4.176 3.960 -0.000 0.000 0.212 593 G C 0.070 175.051 174.900 0.135 0.000 1.166 593 G CA -0.311 44.836 45.100 0.079 0.000 0.767 593 G HN 0.627 nan 8.290 nan 0.000 0.546 594 F N 1.602 121.560 119.950 0.013 0.000 2.404 594 F HA 0.379 4.906 4.527 -0.000 0.000 0.345 594 F C 0.946 176.746 175.800 0.001 0.000 1.110 594 F CA -0.828 57.205 58.000 0.054 0.000 1.130 594 F CB 0.550 39.624 39.000 0.123 0.000 1.129 594 F HN 0.090 nan 8.300 nan 0.000 0.500 595 N N 2.824 121.054 118.700 -0.783 0.000 1.192 595 N HA -0.314 4.426 4.740 -0.000 0.000 0.127 595 N C 0.317 175.600 175.510 -0.378 0.000 0.811 595 N CA 1.893 54.478 53.050 -0.775 0.000 0.897 595 N CB -0.792 36.957 38.487 -1.231 0.000 1.110 595 N HN 0.857 nan 8.380 nan 0.000 0.573 596 D N 0.680 120.875 120.400 -0.342 0.000 2.319 596 D HA 0.267 4.907 4.640 -0.000 0.000 0.230 596 D C 1.239 177.449 176.300 -0.150 0.000 1.094 596 D CA 1.277 55.157 54.000 -0.201 0.000 0.856 596 D CB -0.713 39.978 40.800 -0.180 0.000 0.915 596 D HN 0.984 nan 8.370 nan 0.000 0.517 597 G N -0.435 108.277 108.800 -0.147 0.000 2.184 597 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.264 597 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.264 597 G C 1.014 175.870 174.900 -0.074 0.000 0.975 597 G CA 0.748 45.800 45.100 -0.080 0.000 0.642 597 G HN 0.505 nan 8.290 nan 0.000 0.536 598 T N -0.826 113.664 114.554 -0.108 0.000 3.037 598 T HA 0.341 4.690 4.350 -0.000 0.000 0.252 598 T C 0.915 175.569 174.700 -0.076 0.000 1.073 598 T CA 1.510 63.556 62.100 -0.090 0.000 1.091 598 T CB -0.062 68.745 68.868 -0.103 0.000 0.935 598 T HN 0.407 nan 8.240 nan 0.000 0.488 599 K N 0.710 121.053 120.400 -0.095 0.000 2.422 599 K HA 0.620 4.940 4.320 -0.000 0.000 0.251 599 K C -1.533 175.074 176.600 0.012 0.000 0.933 599 K CA -0.889 55.358 56.287 -0.067 0.000 0.798 599 K CB 2.148 34.524 32.500 -0.207 0.000 1.238 599 K HN 0.068 nan 8.250 nan 0.000 0.428 600 M N 1.035 120.659 119.600 0.039 0.000 2.471 600 M HA 0.183 4.662 4.480 -0.000 0.000 0.284 600 M C -1.482 174.824 176.300 0.010 0.000 1.203 600 M CA -0.529 54.780 55.300 0.015 0.000 0.915 600 M CB 2.038 34.608 32.600 -0.051 0.000 1.734 600 M HN 0.623 nan 8.290 nan 0.000 0.485 601 T N 2.090 116.641 114.554 -0.006 0.000 2.817 601 T HA 0.745 5.095 4.350 -0.000 0.000 0.293 601 T C 0.024 174.642 174.700 -0.136 0.000 0.964 601 T CA -0.734 61.311 62.100 -0.092 0.000 1.085 601 T CB 0.278 69.167 68.868 0.035 0.000 0.921 601 T HN 0.830 nan 8.240 nan 0.000 0.502 602 M N 1.053 120.452 119.600 -0.335 0.000 2.631 602 M HA 0.841 5.321 4.480 -0.000 0.000 0.288 602 M C -2.056 173.899 176.300 -0.575 0.000 1.260 602 M CA -1.172 53.984 55.300 -0.240 0.000 0.842 602 M CB 1.955 34.468 32.600 -0.144 0.000 1.743 602 M HN 0.437 nan 8.290 nan 0.000 0.461 603 F N 0.972 120.926 119.950 0.007 0.000 2.536 603 F HA 0.788 5.315 4.527 -0.000 0.000 0.322 603 F C -0.376 175.525 175.800 0.168 0.000 1.144 603 F CA -0.823 57.186 58.000 0.015 0.000 0.924 603 F CB 2.299 41.135 39.000 -0.274 0.000 1.181 603 F HN 0.831 nan 8.300 nan 0.000 0.438 604 A N 2.364 125.419 122.820 0.392 0.000 2.260 604 A HA 0.584 4.904 4.320 -0.000 0.000 0.314 604 A C 0.115 178.037 177.584 0.562 0.000 1.257 604 A CA -0.533 51.747 52.037 0.405 0.000 0.871 604 A CB 0.874 20.042 19.000 0.280 0.000 1.166 604 A HN 0.687 nan 8.150 nan 0.000 0.522 605 S N 1.560 117.601 115.700 0.568 0.000 2.584 605 S HA 0.175 4.645 4.470 -0.000 0.000 0.270 605 S C 1.636 176.389 174.600 0.255 0.000 1.346 605 S CA 0.154 58.522 58.200 0.281 0.000 1.018 605 S CB 0.451 63.847 63.200 0.327 0.000 0.899 605 S HN 1.439 nan 8.310 nan 0.000 0.542 606 S N 1.405 117.142 115.700 0.062 0.000 2.474 606 S HA -0.001 4.469 4.470 -0.000 0.000 0.235 606 S C 0.262 175.022 174.600 0.267 0.000 0.997 606 S CA 0.470 58.769 58.200 0.166 0.000 0.949 606 S CB -0.213 62.999 63.200 0.020 0.000 0.766 606 S HN 0.758 nan 8.310 nan 0.000 0.517 607 D N 1.587 122.079 120.400 0.154 0.000 2.481 607 D HA 0.340 4.980 4.640 -0.000 0.000 0.246 607 D C -2.190 174.062 176.300 -0.081 0.000 1.109 607 D CA -2.394 51.635 54.000 0.049 0.000 0.845 607 D CB 2.294 43.115 40.800 0.035 0.000 1.160 607 D HN -0.064 nan 8.370 nan 0.000 0.534 608 P HA -0.077 nan 4.420 nan 0.000 0.226 608 P C 1.074 178.410 177.300 0.059 0.000 1.153 608 P CA 0.972 63.832 63.100 -0.400 0.000 0.777 608 P CB 0.062 31.546 31.700 -0.362 0.000 0.794 609 T N -4.374 110.123 114.554 -0.096 0.000 3.065 609 T HA 0.091 4.441 4.350 -0.000 0.000 0.252 609 T C 1.712 176.432 174.700 0.034 0.000 1.099 609 T CA 0.242 62.227 62.100 -0.192 0.000 1.063 609 T CB -0.894 67.714 68.868 -0.433 0.000 0.948 609 T HN -0.128 nan 8.240 nan 0.000 0.506 610 V N 1.143 121.141 119.914 0.140 0.000 2.500 610 V HA 0.049 4.169 4.120 -0.000 0.000 0.243 610 V C 2.026 178.401 176.094 0.469 0.000 1.039 610 V CA 1.641 64.160 62.300 0.364 0.000 1.053 610 V CB -0.979 31.014 31.823 0.283 0.000 0.695 610 V HN 0.754 nan 8.190 nan 0.000 0.463 611 T N -0.901 113.834 114.554 0.302 0.000 13.915 611 T HA -0.220 4.130 4.350 -0.000 0.000 0.419 611 T C 0.276 175.189 174.700 0.355 0.000 1.442 611 T CA 0.982 63.224 62.100 0.235 0.000 2.341 611 T CB -1.386 67.648 68.868 0.277 0.000 2.771 611 T HN 1.524 nan 8.240 nan 0.000 0.389 612 A N -0.109 122.983 122.820 0.454 0.000 2.594 612 A HA 0.633 4.953 4.320 -0.000 0.000 0.295 612 A C -2.228 175.630 177.584 0.456 0.000 1.071 612 A CA -0.688 51.602 52.037 0.422 0.000 0.685 612 A CB 1.018 20.149 19.000 0.218 0.000 1.285 612 A HN 0.461 nan 8.150 nan 0.000 0.405 613 W N 0.671 122.136 121.300 0.274 0.000 2.627 613 W HA 0.674 5.334 4.660 -0.000 0.000 0.339 613 W C -0.379 176.318 176.519 0.296 0.000 1.058 613 W CA 0.171 57.638 57.345 0.204 0.000 1.223 613 W CB 1.536 30.930 29.460 -0.110 0.000 1.389 613 W HN 0.743 nan 8.180 nan 0.000 0.541 614 Y N -0.121 120.390 120.300 0.351 0.000 2.605 614 Y HA 0.694 5.244 4.550 -0.000 0.000 0.343 614 Y C -0.729 175.284 175.900 0.188 0.000 1.036 614 Y CA -1.978 56.249 58.100 0.212 0.000 1.065 614 Y CB 0.824 39.316 38.460 0.053 0.000 1.288 614 Y HN 0.459 nan 8.280 nan 0.000 0.481 615 N N -0.158 118.648 118.700 0.176 0.000 2.483 615 N HA 0.377 5.117 4.740 -0.000 0.000 0.285 615 N C -0.855 174.550 175.510 -0.174 0.000 1.210 615 N CA -0.386 52.630 53.050 -0.057 0.000 0.931 615 N CB 1.117 39.545 38.487 -0.098 0.000 1.220 615 N HN 0.832 nan 8.380 nan 0.000 0.542 616 D N -1.270 118.943 120.400 -0.312 0.000 2.480 616 D HA 0.002 4.642 4.640 -0.000 0.000 0.276 616 D C -0.683 175.473 176.300 -0.240 0.000 1.294 616 D CA -0.249 53.594 54.000 -0.261 0.000 0.829 616 D CB -0.277 40.477 40.800 -0.076 0.000 1.242 616 D HN 0.475 nan 8.370 nan 0.000 0.513 617 Y N 0.588 120.750 120.300 -0.231 0.000 3.491 617 Y HA -0.253 4.297 4.550 -0.000 0.000 0.215 617 Y C 0.087 175.973 175.900 -0.024 0.000 1.219 617 Y CA 0.112 58.089 58.100 -0.204 0.000 1.485 617 Y CB -3.102 35.160 38.460 -0.330 0.000 1.450 617 Y HN 0.157 nan 8.280 nan 0.000 0.603 618 F N -2.396 117.593 119.950 0.065 0.000 3.057 618 F HA -0.378 4.148 4.527 -0.000 0.000 0.287 618 F C 1.390 177.227 175.800 0.062 0.000 0.834 618 F CA 1.301 59.311 58.000 0.017 0.000 1.147 618 F CB -1.801 37.181 39.000 -0.029 0.000 1.245 618 F HN 0.448 nan 8.300 nan 0.000 0.509 619 T N -3.547 111.105 114.554 0.163 0.000 3.166 619 T HA 0.677 5.027 4.350 -0.000 0.000 0.182 619 T C 0.566 175.319 174.700 0.088 0.000 0.810 619 T CA 0.533 62.723 62.100 0.151 0.000 1.441 619 T CB 1.091 70.083 68.868 0.208 0.000 2.201 619 T HN 0.825 nan 8.240 nan 0.000 0.414 620 S N -0.482 115.260 115.700 0.071 0.000 2.556 620 S HA 0.594 5.064 4.470 -0.000 0.000 0.280 620 S C -1.368 173.263 174.600 0.052 0.000 1.141 620 S CA -0.819 57.412 58.200 0.052 0.000 0.883 620 S CB 1.574 64.798 63.200 0.040 0.000 1.103 620 S HN 0.749 nan 8.310 nan 0.000 0.453 621 T N 2.528 117.127 114.554 0.075 0.000 2.909 621 T HA 0.658 5.007 4.350 -0.000 0.000 0.299 621 T C -1.485 173.222 174.700 0.011 0.000 1.073 621 T CA -0.730 61.405 62.100 0.058 0.000 0.999 621 T CB 1.696 70.650 68.868 0.143 0.000 1.098 621 T HN 0.702 nan 8.240 nan 0.000 0.477 622 N N 2.524 121.185 118.700 -0.066 0.000 2.519 622 N HA 0.413 5.153 4.740 -0.000 0.000 0.286 622 N C -1.624 173.791 175.510 -0.158 0.000 1.079 622 N CA -0.354 52.634 53.050 -0.103 0.000 0.878 622 N CB 0.918 39.375 38.487 -0.050 0.000 1.375 622 N HN 0.567 nan 8.380 nan 0.000 0.514 623 I N 2.411 122.825 120.570 -0.260 0.000 2.389 623 I HA 0.259 4.429 4.170 -0.000 0.000 0.288 623 I C 0.620 176.612 176.117 -0.208 0.000 0.999 623 I CA -0.791 60.364 61.300 -0.240 0.000 1.129 623 I CB 1.497 39.291 38.000 -0.342 0.000 1.288 623 I HN 0.394 nan 8.210 nan 0.000 0.444 624 N N 5.802 124.409 118.700 -0.155 0.000 2.518 624 N HA 0.292 5.031 4.740 -0.000 0.000 0.266 624 N C -1.307 174.044 175.510 -0.266 0.000 1.196 624 N CA 0.040 52.973 53.050 -0.194 0.000 0.947 624 N CB 1.262 39.666 38.487 -0.140 0.000 1.098 624 N HN 0.297 nan 8.380 nan 0.000 0.450 625 V N 3.476 123.094 119.914 -0.494 0.000 2.638 625 V HA 0.364 4.483 4.120 -0.000 0.000 0.306 625 V C -0.485 175.207 176.094 -0.671 0.000 1.052 625 V CA -0.923 60.986 62.300 -0.652 0.000 0.885 625 V CB 1.870 33.102 31.823 -0.986 0.000 0.999 625 V HN 0.614 nan 8.190 nan 0.000 0.424 626 K N 3.310 123.429 120.400 -0.468 0.000 2.207 626 K HA 0.815 5.134 4.320 -0.000 0.000 0.255 626 K C -1.127 175.241 176.600 -0.386 0.000 0.941 626 K CA -0.701 55.371 56.287 -0.358 0.000 0.825 626 K CB 2.721 35.079 32.500 -0.236 0.000 1.119 626 K HN 0.411 nan 8.250 nan 0.000 0.430 627 V N 2.187 121.891 119.914 -0.350 0.000 2.577 627 V HA 0.440 4.559 4.120 -0.000 0.000 0.303 627 V C -0.518 175.340 176.094 -0.394 0.000 1.042 627 V CA -0.970 61.035 62.300 -0.492 0.000 0.872 627 V CB 1.878 33.399 31.823 -0.503 0.000 0.998 627 V HN 0.603 nan 8.190 nan 0.000 0.423 628 K N 3.864 123.951 120.400 -0.522 0.000 2.378 628 K HA 0.719 5.039 4.320 -0.000 0.000 0.252 628 K C -1.748 174.457 176.600 -0.658 0.000 0.931 628 K CA -0.476 55.540 56.287 -0.452 0.000 0.794 628 K CB 2.576 34.887 32.500 -0.315 0.000 1.181 628 K HN 0.482 nan 8.250 nan 0.000 0.425 629 F N 2.070 121.740 119.950 -0.467 0.000 2.467 629 F HA 0.413 4.939 4.527 -0.000 0.000 0.336 629 F C -0.542 174.992 175.800 -0.444 0.000 1.123 629 F CA -0.662 57.130 58.000 -0.348 0.000 0.964 629 F CB 1.076 39.887 39.000 -0.314 0.000 1.136 629 F HN 0.372 nan 8.300 nan 0.000 0.447 630 Y N 1.299 121.644 120.300 0.074 0.000 2.429 630 Y HA 0.352 4.901 4.550 -0.000 0.000 0.342 630 Y C 0.142 176.082 175.900 0.067 0.000 1.004 630 Y CA -1.341 56.788 58.100 0.048 0.000 1.075 630 Y CB 1.216 39.685 38.460 0.016 0.000 1.214 630 Y HN 0.584 nan 8.280 nan 0.000 0.455 631 D N -0.010 120.511 120.400 0.201 0.000 2.425 631 D HA 0.044 4.684 4.640 -0.000 0.000 0.274 631 D C 0.489 176.868 176.300 0.132 0.000 1.242 631 D CA -0.256 53.829 54.000 0.142 0.000 1.060 631 D CB 0.416 41.277 40.800 0.102 0.000 1.112 631 D HN 0.657 nan 8.370 nan 0.000 0.561 632 E N -0.957 119.301 120.200 0.097 0.000 2.204 632 E HA -0.139 4.210 4.350 -0.000 0.000 0.195 632 E C 0.913 177.552 176.600 0.065 0.000 0.990 632 E CA 1.098 57.544 56.400 0.077 0.000 0.821 632 E CB 0.049 29.786 29.700 0.062 0.000 0.750 632 E HN 0.506 nan 8.360 nan 0.000 0.477 633 E N -0.851 119.390 120.200 0.068 0.000 2.501 633 E HA 0.148 4.498 4.350 -0.000 0.000 0.200 633 E C 0.943 177.579 176.600 0.061 0.000 1.016 633 E CA 0.464 56.896 56.400 0.054 0.000 0.921 633 E CB 0.813 30.541 29.700 0.046 0.000 1.034 633 E HN 0.223 nan 8.360 nan 0.000 0.468 634 G N 1.730 110.582 108.800 0.087 0.000 2.148 634 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.254 634 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.254 634 G C 0.086 175.118 174.900 0.220 0.000 0.981 634 G CA 0.352 45.509 45.100 0.095 0.000 0.670 634 G HN 0.355 nan 8.290 nan 0.000 0.528 635 Q N -0.419 119.493 119.800 0.188 0.000 2.297 635 Q HA 0.528 4.868 4.340 -0.000 0.000 0.267 635 Q C 0.745 176.846 176.000 0.168 0.000 1.006 635 Q CA -0.644 55.259 55.803 0.166 0.000 0.896 635 Q CB 0.933 29.723 28.738 0.086 0.000 1.186 635 Q HN 0.406 nan 8.270 nan 0.000 0.392 636 L N 3.340 124.613 121.223 0.084 0.000 2.559 636 L HA -0.020 4.320 4.340 -0.000 0.000 0.282 636 L C -0.664 176.110 176.870 -0.161 0.000 1.232 636 L CA 1.468 56.152 54.840 -0.259 0.000 0.885 636 L CB 0.224 42.149 42.059 -0.223 0.000 1.131 636 L HN 0.680 nan 8.230 nan 0.000 0.498 637 M N 4.516 123.987 119.600 -0.216 0.000 2.404 637 M HA 0.297 4.777 4.480 -0.000 0.000 0.338 637 M C -0.239 175.946 176.300 -0.193 0.000 1.150 637 M CA -0.520 54.694 55.300 -0.144 0.000 1.016 637 M CB 1.521 34.055 32.600 -0.111 0.000 1.672 637 M HN 0.557 nan 8.290 nan 0.000 0.448 638 N N 3.397 121.983 118.700 -0.189 0.000 2.527 638 N HA 0.296 5.035 4.740 -0.000 0.000 0.236 638 N C -0.718 174.524 175.510 -0.446 0.000 0.999 638 N CA -0.156 52.759 53.050 -0.225 0.000 0.935 638 N CB 0.560 38.972 38.487 -0.125 0.000 1.132 638 N HN 0.702 nan 8.380 nan 0.000 0.511 639 L N 2.214 123.069 121.223 -0.614 0.000 2.805 639 L HA 0.179 4.519 4.340 -0.000 0.000 0.237 639 L C 0.466 176.958 176.870 -0.630 0.000 1.252 639 L CA -0.165 53.968 54.840 -1.179 0.000 1.064 639 L CB -0.854 40.604 42.059 -1.003 0.000 1.361 639 L HN 0.283 nan 8.230 nan 0.000 0.474 640 T N 1.159 115.532 114.554 -0.302 0.000 2.866 640 T HA 0.216 4.566 4.350 -0.000 0.000 0.293 640 T C 1.311 176.051 174.700 0.066 0.000 1.005 640 T CA 1.239 63.294 62.100 -0.075 0.000 1.162 640 T CB 0.934 69.784 68.868 -0.030 0.000 0.968 640 T HN 0.757 nan 8.240 nan 0.000 0.530 641 G N 2.787 111.635 108.800 0.079 0.000 2.254 641 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.225 641 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.225 641 G C 0.546 175.544 174.900 0.162 0.000 1.003 641 G CA -0.116 45.065 45.100 0.135 0.000 0.622 641 G HN 1.128 nan 8.290 nan 0.000 0.507 642 G N 0.192 109.104 108.800 0.187 0.000 2.491 642 G HA2 0.509 4.469 3.960 -0.000 0.000 0.238 642 G HA3 0.509 4.469 3.960 -0.000 0.000 0.238 642 G C 0.049 174.994 174.900 0.075 0.000 1.277 642 G CA -0.065 45.134 45.100 0.166 0.000 0.851 642 G HN 0.812 nan 8.290 nan 0.000 0.573 643 L N 1.402 122.648 121.223 0.039 0.000 2.322 643 L HA 0.525 4.865 4.340 -0.000 0.000 0.281 643 L C 0.243 177.058 176.870 -0.092 0.000 1.014 643 L CA -1.106 53.735 54.840 0.003 0.000 0.815 643 L CB 1.741 43.804 42.059 0.007 0.000 1.247 643 L HN 0.448 nan 8.230 nan 0.000 0.421 644 V N -0.196 119.621 119.914 -0.162 0.000 2.769 644 V HA 0.575 4.695 4.120 -0.000 0.000 0.312 644 V C -0.526 175.272 176.094 -0.493 0.000 1.058 644 V CA -0.779 61.273 62.300 -0.414 0.000 0.952 644 V CB 1.920 33.395 31.823 -0.580 0.000 1.019 644 V HN 0.790 nan 8.190 nan 0.000 0.445 645 N N 1.984 120.337 118.700 -0.579 0.000 2.501 645 N HA 0.443 5.183 4.740 -0.000 0.000 0.245 645 N C -1.404 173.778 175.510 -0.548 0.000 0.974 645 N CA -0.528 52.268 53.050 -0.422 0.000 0.941 645 N CB 0.441 38.743 38.487 -0.308 0.000 1.122 645 N HN 0.656 nan 8.380 nan 0.000 0.507 646 F N 2.395 122.225 119.950 -0.199 0.000 2.335 646 F HA 0.309 4.836 4.527 -0.000 0.000 0.365 646 F C 0.869 176.512 175.800 -0.262 0.000 1.122 646 F CA -0.630 57.211 58.000 -0.265 0.000 1.151 646 F CB 0.676 39.560 39.000 -0.194 0.000 1.282 646 F HN 0.392 nan 8.300 nan 0.000 0.513 647 S N 0.858 116.439 115.700 -0.198 0.000 2.704 647 S HA 0.541 5.010 4.470 -0.000 0.000 0.305 647 S C 0.427 174.908 174.600 -0.197 0.000 1.107 647 S CA -0.429 57.664 58.200 -0.179 0.000 0.993 647 S CB 1.621 64.679 63.200 -0.237 0.000 1.110 647 S HN 0.741 nan 8.310 nan 0.000 0.534 648 S N -0.242 115.450 115.700 -0.013 0.000 3.682 648 S HA -0.142 4.327 4.470 -0.000 0.000 0.354 648 S C -0.281 174.348 174.600 0.048 0.000 1.034 648 S CA 0.137 58.377 58.200 0.067 0.000 1.084 648 S CB -2.156 60.909 63.200 -0.225 0.000 0.903 648 S HN 0.700 nan 8.310 nan 0.000 0.470 649 L N 2.445 123.714 121.223 0.078 0.000 2.389 649 L HA 0.325 4.665 4.340 -0.000 0.000 0.265 649 L C 0.566 177.514 176.870 0.131 0.000 1.167 649 L CA -0.549 54.320 54.840 0.048 0.000 1.045 649 L CB -0.229 41.829 42.059 -0.002 0.000 1.351 649 L HN 0.350 nan 8.230 nan 0.000 0.419 650 N N 2.591 121.403 118.700 0.187 0.000 2.492 650 N HA 0.267 5.007 4.740 -0.000 0.000 0.260 650 N C -0.170 175.433 175.510 0.155 0.000 1.215 650 N CA 0.018 53.209 53.050 0.237 0.000 0.923 650 N CB 0.661 39.255 38.487 0.179 0.000 1.092 650 N HN 0.402 nan 8.380 nan 0.000 0.448 651 R N 1.066 121.664 120.500 0.162 0.000 2.514 651 R HA 0.495 4.835 4.340 -0.000 0.000 0.296 651 R C -0.217 176.166 176.300 0.138 0.000 1.012 651 R CA -0.335 55.839 56.100 0.123 0.000 0.897 651 R CB 0.762 31.122 30.300 0.100 0.000 1.184 651 R HN 0.764 nan 8.270 nan 0.000 0.440 652 G N 3.396 112.268 108.800 0.120 0.000 2.143 652 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.175 652 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.175 652 G C -0.287 174.688 174.900 0.124 0.000 1.004 652 G CA 0.136 45.306 45.100 0.117 0.000 0.671 652 G HN 0.711 nan 8.290 nan 0.000 0.512 653 N N 0.676 119.455 118.700 0.132 0.000 2.458 653 N HA 0.407 5.147 4.740 -0.000 0.000 0.274 653 N C 0.815 176.414 175.510 0.148 0.000 1.242 653 N CA 0.460 53.590 53.050 0.133 0.000 0.904 653 N CB 0.296 38.862 38.487 0.131 0.000 1.206 653 N HN 0.575 nan 8.380 nan 0.000 0.510 654 G N -0.004 108.879 108.800 0.138 0.000 2.621 654 G HA2 0.218 4.178 3.960 -0.000 0.000 0.271 654 G HA3 0.218 4.178 3.960 -0.000 0.000 0.271 654 G C -0.447 174.539 174.900 0.143 0.000 1.236 654 G CA -0.494 44.704 45.100 0.164 0.000 0.958 654 G HN 0.276 nan 8.290 nan 0.000 0.512 655 S N -1.297 114.461 115.700 0.098 0.000 2.549 655 S HA 0.342 4.812 4.470 -0.000 0.000 0.283 655 S C 1.520 176.091 174.600 -0.047 0.000 1.320 655 S CA 0.166 58.355 58.200 -0.018 0.000 1.058 655 S CB 0.785 63.803 63.200 -0.304 0.000 0.882 655 S HN 0.949 nan 8.310 nan 0.000 0.498 656 G N 2.954 111.748 108.800 -0.010 0.000 3.026 656 G HA2 0.292 4.252 3.960 -0.000 0.000 0.208 656 G HA3 0.292 4.252 3.960 -0.000 0.000 0.208 656 G C 1.150 176.027 174.900 -0.037 0.000 1.169 656 G CA 0.348 45.442 45.100 -0.010 0.000 0.788 656 G HN 0.902 nan 8.290 nan 0.000 0.533 657 A N 0.090 122.862 122.820 -0.080 0.000 1.975 657 A HA 0.347 4.667 4.320 -0.000 0.000 0.215 657 A C 2.084 179.596 177.584 -0.120 0.000 1.170 657 A CA 0.787 52.765 52.037 -0.098 0.000 0.656 657 A CB 0.015 18.941 19.000 -0.122 0.000 0.821 657 A HN 0.354 nan 8.150 nan 0.000 0.449 658 I N -2.276 118.190 120.570 -0.175 0.000 3.345 658 I HA 0.218 4.388 4.170 -0.000 0.000 0.258 658 I C -0.370 175.705 176.117 -0.069 0.000 1.134 658 I CA 0.353 61.551 61.300 -0.170 0.000 1.457 658 I CB 0.678 38.461 38.000 -0.361 0.000 1.425 658 I HN 0.124 nan 8.210 nan 0.000 0.461 659 D N -0.272 120.100 120.400 -0.046 0.000 2.414 659 D HA 0.086 4.725 4.640 -0.000 0.000 0.187 659 D C 0.173 176.495 176.300 0.037 0.000 1.255 659 D CA -0.182 53.824 54.000 0.010 0.000 0.825 659 D CB 1.156 41.976 40.800 0.034 0.000 1.912 659 D HN -0.269 nan 8.370 nan 0.000 0.530 660 K N 1.100 121.523 120.400 0.039 0.000 2.097 660 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 660 K C 0.388 177.032 176.600 0.073 0.000 1.049 660 K CA 0.820 57.142 56.287 0.059 0.000 0.933 660 K CB -0.067 32.466 32.500 0.054 0.000 0.717 660 K HN 0.384 nan 8.250 nan 0.000 0.442 661 D N 1.001 121.438 120.400 0.063 0.000 2.767 661 D HA 0.109 4.749 4.640 -0.000 0.000 0.231 661 D C -0.869 175.469 176.300 0.062 0.000 1.105 661 D CA -0.083 53.955 54.000 0.062 0.000 1.024 661 D CB -0.356 40.473 40.800 0.049 0.000 1.123 661 D HN 0.109 nan 8.370 nan 0.000 0.470 662 A N 1.758 124.626 122.820 0.081 0.000 2.371 662 A HA 0.539 4.859 4.320 -0.000 0.000 0.257 662 A C 0.070 177.689 177.584 0.058 0.000 1.089 662 A CA -0.255 51.830 52.037 0.079 0.000 0.794 662 A CB 0.408 19.472 19.000 0.107 0.000 1.029 662 A HN 0.500 nan 8.150 nan 0.000 0.488 663 I N 1.455 122.043 120.570 0.029 0.000 2.499 663 I HA 0.296 4.466 4.170 -0.000 0.000 0.288 663 I C -0.352 175.777 176.117 0.020 0.000 1.048 663 I CA -0.177 61.126 61.300 0.006 0.000 1.062 663 I CB 2.037 39.986 38.000 -0.085 0.000 1.238 663 I HN 0.706 nan 8.210 nan 0.000 0.426 664 E N 4.535 124.769 120.200 0.057 0.000 2.191 664 E HA 0.660 5.010 4.350 -0.000 0.000 0.274 664 E C -0.827 175.841 176.600 0.114 0.000 0.948 664 E CA -0.587 55.871 56.400 0.097 0.000 0.802 664 E CB 2.192 31.950 29.700 0.095 0.000 1.137 664 E HN 0.689 nan 8.360 nan 0.000 0.397 665 S N 0.459 116.256 115.700 0.161 0.000 2.607 665 S HA 0.552 5.022 4.470 -0.000 0.000 0.273 665 S C -1.278 173.466 174.600 0.239 0.000 1.148 665 S CA -0.925 57.385 58.200 0.183 0.000 0.833 665 S CB 1.812 65.080 63.200 0.113 0.000 1.130 665 S HN 0.297 nan 8.310 nan 0.000 0.470 666 V N 1.478 121.496 119.914 0.173 0.000 2.448 666 V HA 0.712 4.831 4.120 -0.000 0.000 0.295 666 V C -0.867 175.330 176.094 0.171 0.000 1.025 666 V CA -0.540 61.838 62.300 0.130 0.000 0.859 666 V CB 1.380 33.080 31.823 -0.205 0.000 0.988 666 V HN 0.985 nan 8.190 nan 0.000 0.431 667 R N 4.150 124.769 120.500 0.198 0.000 2.832 667 R HA 0.524 4.864 4.340 -0.000 0.000 0.271 667 R C 0.228 176.669 176.300 0.235 0.000 0.996 667 R CA -0.469 55.760 56.100 0.215 0.000 0.977 667 R CB 1.194 31.582 30.300 0.146 0.000 1.168 667 R HN 0.936 nan 8.270 nan 0.000 0.482 668 N N 0.125 118.958 118.700 0.221 0.000 2.721 668 N HA -0.261 4.479 4.740 -0.000 0.000 0.249 668 N C -0.798 174.848 175.510 0.226 0.000 1.072 668 N CA 0.397 53.551 53.050 0.173 0.000 0.710 668 N CB -1.170 37.380 38.487 0.103 0.000 0.993 668 N HN 0.360 nan 8.380 nan 0.000 0.547 669 F N 2.511 122.507 119.950 0.076 0.000 2.543 669 F HA 0.143 4.670 4.527 -0.000 0.000 0.375 669 F C 1.480 177.266 175.800 -0.023 0.000 1.075 669 F CA -1.101 56.910 58.000 0.018 0.000 1.225 669 F CB 0.509 39.352 39.000 -0.261 0.000 1.099 669 F HN 0.219 nan 8.300 nan 0.000 0.561 670 N N 3.277 121.735 118.700 -0.404 0.000 2.322 670 N HA 0.142 4.881 4.740 -0.000 0.000 0.194 670 N C 0.511 175.602 175.510 -0.699 0.000 1.126 670 N CA 0.442 53.235 53.050 -0.427 0.000 0.845 670 N CB -0.134 38.244 38.487 -0.182 0.000 0.976 670 N HN 0.617 nan 8.380 nan 0.000 0.475 671 G N -0.205 107.642 108.800 -1.588 0.000 2.890 671 G HA2 0.443 4.402 3.960 -0.000 0.000 0.189 671 G HA3 0.443 4.402 3.960 -0.000 0.000 0.189 671 G C -1.047 173.394 174.900 -0.765 0.000 1.342 671 G CA -0.882 43.568 45.100 -1.083 0.000 1.026 671 G HN 0.255 nan 8.290 nan 0.000 0.579 672 R N -0.496 119.869 120.500 -0.226 0.000 2.409 672 R HA 0.405 4.745 4.340 -0.000 0.000 0.313 672 R C -1.267 175.190 176.300 0.261 0.000 0.953 672 R CA -0.592 55.511 56.100 0.005 0.000 0.849 672 R CB 0.784 31.098 30.300 0.023 0.000 1.171 672 R HN 0.452 nan 8.270 nan 0.000 0.458 673 Y N 4.065 124.601 120.300 0.392 0.000 2.497 673 Y HA 0.106 4.655 4.550 -0.000 0.000 0.334 673 Y C 0.714 176.715 175.900 0.167 0.000 1.199 673 Y CA -0.123 58.151 58.100 0.289 0.000 1.425 673 Y CB 0.645 39.226 38.460 0.201 0.000 1.291 673 Y HN 0.297 nan 8.280 nan 0.000 0.562 674 I N 5.428 126.185 120.570 0.312 0.000 2.359 674 I HA 0.260 4.430 4.170 -0.000 0.000 0.284 674 I C -2.558 173.638 176.117 0.132 0.000 1.018 674 I CA -2.445 58.962 61.300 0.178 0.000 1.173 674 I CB 1.037 39.113 38.000 0.127 0.000 1.326 674 I HN 0.293 nan 8.210 nan 0.000 0.462 675 P HA 0.116 nan 4.420 nan 0.000 0.264 675 P C -0.125 177.197 177.300 0.037 0.000 1.183 675 P CA 0.262 63.383 63.100 0.034 0.000 0.763 675 P CB 0.640 32.345 31.700 0.009 0.000 0.807 676 I N 1.924 122.515 120.570 0.035 0.000 2.342 676 I HA 0.066 4.236 4.170 -0.000 0.000 0.291 676 I C 0.645 176.782 176.117 0.032 0.000 1.010 676 I CA -0.287 61.035 61.300 0.037 0.000 1.308 676 I CB 0.602 38.654 38.000 0.086 0.000 1.400 676 I HN 0.260 nan 8.210 nan 0.000 0.488 677 S N 4.593 120.288 115.700 -0.008 0.000 2.546 677 S HA 0.177 4.647 4.470 -0.000 0.000 0.290 677 S C 1.218 175.816 174.600 -0.003 0.000 1.290 677 S CA 0.643 58.834 58.200 -0.014 0.000 1.069 677 S CB 0.754 63.932 63.200 -0.036 0.000 0.846 677 S HN 1.110 nan 8.310 nan 0.000 0.495 678 G N 2.299 111.158 108.800 0.098 0.000 2.234 678 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 678 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 678 G C 0.371 175.569 174.900 0.497 0.000 0.987 678 G CA 0.388 45.654 45.100 0.277 0.000 0.625 678 G HN 0.939 nan 8.290 nan 0.000 0.532 679 S N 0.425 116.347 115.700 0.370 0.000 2.579 679 S HA 0.463 4.933 4.470 -0.000 0.000 0.275 679 S C 1.974 176.566 174.600 -0.014 0.000 1.345 679 S CA 0.945 59.298 58.200 0.254 0.000 1.031 679 S CB 0.962 64.244 63.200 0.136 0.000 0.892 679 S HN 1.509 nan 8.310 nan 0.000 0.529 680 S N 3.781 119.247 115.700 -0.390 0.000 2.481 680 S HA 0.072 4.542 4.470 -0.000 0.000 0.231 680 S C 0.682 175.133 174.600 -0.249 0.000 0.996 680 S CA 0.110 58.069 58.200 -0.401 0.000 0.942 680 S CB -0.355 62.372 63.200 -0.789 0.000 0.768 680 S HN 0.609 nan 8.310 nan 0.000 0.520 681 I N 3.005 123.434 120.570 -0.236 0.000 2.352 681 I HA 0.445 4.614 4.170 -0.000 0.000 0.290 681 I C 0.292 176.294 176.117 -0.191 0.000 1.036 681 I CA -0.265 60.922 61.300 -0.188 0.000 1.336 681 I CB 0.422 38.310 38.000 -0.186 0.000 1.407 681 I HN 0.148 nan 8.210 nan 0.000 0.497 682 K N 6.454 126.719 120.400 -0.226 0.000 2.295 682 K HA 0.651 4.971 4.320 -0.000 0.000 0.239 682 K C -0.459 175.836 176.600 -0.509 0.000 0.991 682 K CA -0.874 55.203 56.287 -0.350 0.000 0.845 682 K CB 2.604 34.858 32.500 -0.411 0.000 1.197 682 K HN 0.381 nan 8.250 nan 0.000 0.441 683 I N 1.890 122.148 120.570 -0.520 0.000 2.385 683 I HA 0.256 4.426 4.170 -0.000 0.000 0.294 683 I C -0.148 175.629 176.117 -0.567 0.000 0.988 683 I CA -0.461 60.593 61.300 -0.410 0.000 1.265 683 I CB 0.701 38.606 38.000 -0.158 0.000 1.388 683 I HN 0.463 nan 8.210 nan 0.000 0.480 684 H N 1.981 120.958 119.070 -0.155 0.000 2.949 684 H HA 0.282 4.838 4.556 -0.000 0.000 0.356 684 H C -0.740 174.608 175.328 0.033 0.000 1.212 684 H CA -1.041 54.954 56.048 -0.089 0.000 1.136 684 H CB 0.865 30.531 29.762 -0.161 0.000 1.869 684 H HN 0.557 nan 8.280 nan 0.000 0.556 685 E N 0.992 121.304 120.200 0.187 0.000 2.467 685 E HA -0.112 4.238 4.350 -0.000 0.000 0.264 685 E C -0.484 176.210 176.600 0.156 0.000 1.020 685 E CA 0.021 56.504 56.400 0.138 0.000 0.945 685 E CB 0.206 29.972 29.700 0.111 0.000 0.942 685 E HN 0.662 nan 8.360 nan 0.000 0.449 686 N N 1.283 120.060 118.700 0.128 0.000 2.818 686 N HA -0.208 4.532 4.740 -0.000 0.000 0.250 686 N C -0.756 174.861 175.510 0.179 0.000 1.108 686 N CA 1.037 54.164 53.050 0.129 0.000 0.745 686 N CB -1.815 36.744 38.487 0.120 0.000 1.104 686 N HN 0.802 nan 8.380 nan 0.000 0.557 687 N N -0.443 118.385 118.700 0.213 0.000 2.688 687 N HA -0.189 4.551 4.740 -0.000 0.000 0.258 687 N C -1.369 174.438 175.510 0.496 0.000 1.016 687 N CA 1.341 54.601 53.050 0.351 0.000 0.747 687 N CB -0.723 37.896 38.487 0.219 0.000 0.895 687 N HN 0.424 nan 8.380 nan 0.000 0.543 688 S N -0.089 115.830 115.700 0.365 0.000 2.454 688 S HA 0.801 5.271 4.470 -0.000 0.000 0.306 688 S C -0.052 174.643 174.600 0.158 0.000 1.100 688 S CA -0.320 58.070 58.200 0.316 0.000 1.087 688 S CB 1.950 65.356 63.200 0.344 0.000 1.019 688 S HN 0.499 nan 8.310 nan 0.000 0.480 689 A N 3.180 126.017 122.820 0.029 0.000 2.318 689 A HA 0.877 5.197 4.320 -0.000 0.000 0.317 689 A C -0.958 176.654 177.584 0.047 0.000 1.159 689 A CA -0.679 51.224 52.037 -0.224 0.000 0.799 689 A CB 0.322 18.917 19.000 -0.675 0.000 1.194 689 A HN 0.946 nan 8.150 nan 0.000 0.479 690 Y N -1.147 119.166 120.300 0.021 0.000 2.741 690 Y HA 0.729 5.279 4.550 -0.000 0.000 0.339 690 Y C -0.146 175.784 175.900 0.049 0.000 1.226 690 Y CA -0.980 57.115 58.100 -0.009 0.000 1.072 690 Y CB 0.557 38.984 38.460 -0.054 0.000 1.331 690 Y HN 0.940 nan 8.280 nan 0.000 0.453 691 A N 0.700 123.622 122.820 0.170 0.000 2.322 691 A HA 0.433 4.752 4.320 -0.000 0.000 0.269 691 A C 0.005 177.702 177.584 0.187 0.000 1.094 691 A CA -0.101 51.979 52.037 0.073 0.000 0.807 691 A CB 0.097 19.090 19.000 -0.012 0.000 1.047 691 A HN 0.802 nan 8.150 nan 0.000 0.487 692 D N -0.228 120.246 120.400 0.123 0.000 2.354 692 D HA 0.121 4.761 4.640 -0.000 0.000 0.209 692 D C 0.600 176.969 176.300 0.114 0.000 1.015 692 D CA 1.418 55.512 54.000 0.156 0.000 0.867 692 D CB 0.280 41.154 40.800 0.122 0.000 0.933 692 D HN 0.628 nan 8.370 nan 0.000 0.520 693 S N -1.889 113.863 115.700 0.086 0.000 2.672 693 S HA 0.272 4.742 4.470 -0.000 0.000 0.271 693 S C -0.418 174.228 174.600 0.076 0.000 1.171 693 S CA -0.812 57.434 58.200 0.076 0.000 0.817 693 S CB 1.671 64.910 63.200 0.066 0.000 1.150 693 S HN -0.157 nan 8.310 nan 0.000 0.478 694 S N 1.263 117.015 115.700 0.086 0.000 2.596 694 S HA 0.103 4.573 4.470 -0.000 0.000 0.298 694 S C 0.676 175.355 174.600 0.132 0.000 1.255 694 S CA 0.307 58.574 58.200 0.112 0.000 1.083 694 S CB -0.905 62.364 63.200 0.114 0.000 0.837 694 S HN 0.771 nan 8.310 nan 0.000 0.499 695 N N 3.751 122.539 118.700 0.148 0.000 2.273 695 N HA 0.337 5.077 4.740 -0.000 0.000 0.231 695 N C 0.446 176.253 175.510 0.495 0.000 1.134 695 N CA 0.155 53.336 53.050 0.218 0.000 0.856 695 N CB 0.476 38.849 38.487 -0.189 0.000 1.068 695 N HN 0.395 nan 8.380 nan 0.000 0.510 696 A N -0.075 122.961 122.820 0.359 0.000 2.055 696 A HA 0.261 4.581 4.320 -0.000 0.000 0.205 696 A C 0.219 177.957 177.584 0.256 0.000 1.235 696 A CA 0.219 52.458 52.037 0.336 0.000 0.822 696 A CB 0.314 19.450 19.000 0.227 0.000 0.903 696 A HN 0.273 nan 8.150 nan 0.000 0.473 697 E N -0.330 119.990 120.200 0.201 0.000 2.241 697 E HA 0.286 4.635 4.350 -0.000 0.000 0.263 697 E C -0.421 176.247 176.600 0.113 0.000 0.882 697 E CA -0.483 56.001 56.400 0.139 0.000 0.769 697 E CB 1.876 31.638 29.700 0.103 0.000 1.185 697 E HN 0.197 nan 8.360 nan 0.000 0.415 698 K N 0.674 121.127 120.400 0.088 0.000 2.113 698 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 698 K C 1.977 178.593 176.600 0.028 0.000 1.047 698 K CA 1.957 58.266 56.287 0.037 0.000 0.928 698 K CB -0.065 32.441 32.500 0.010 0.000 0.716 698 K HN 0.433 nan 8.250 nan 0.000 0.446 699 S N 0.645 116.367 115.700 0.037 0.000 2.474 699 S HA -0.065 4.405 4.470 -0.000 0.000 0.235 699 S C 1.441 176.062 174.600 0.034 0.000 0.997 699 S CA 0.730 58.948 58.200 0.030 0.000 0.949 699 S CB -0.148 63.071 63.200 0.031 0.000 0.766 699 S HN 0.225 nan 8.310 nan 0.000 0.517 700 L N 0.984 122.235 121.223 0.048 0.000 2.872 700 L HA 0.414 4.754 4.340 -0.000 0.000 0.245 700 L C 1.534 178.435 176.870 0.051 0.000 1.211 700 L CA 0.172 55.042 54.840 0.051 0.000 1.013 700 L CB -0.326 41.771 42.059 0.063 0.000 1.326 700 L HN 0.549 nan 8.230 nan 0.000 0.525 701 G N 0.374 109.197 108.800 0.037 0.000 2.179 701 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 701 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 701 G C 0.541 175.466 174.900 0.042 0.000 0.977 701 G CA 0.115 45.231 45.100 0.027 0.000 0.641 701 G HN 0.535 nan 8.290 nan 0.000 0.533 702 A N 0.012 122.880 122.820 0.080 0.000 2.531 702 A HA 0.570 4.890 4.320 -0.000 0.000 0.236 702 A C 1.485 179.048 177.584 -0.036 0.000 1.062 702 A CA 1.079 53.198 52.037 0.137 0.000 0.760 702 A CB 0.132 19.273 19.000 0.235 0.000 0.995 702 A HN 0.468 nan 8.150 nan 0.000 0.501 703 R N 0.749 121.130 120.500 -0.198 0.000 2.081 703 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 703 R C -0.294 175.513 176.300 -0.821 0.000 1.131 703 R CA 1.175 56.861 56.100 -0.691 0.000 0.960 703 R CB 0.079 29.666 30.300 -1.189 0.000 0.856 703 R HN 0.818 nan 8.270 nan 0.000 0.436 704 W N 0.686 121.802 121.300 -0.307 0.000 2.915 704 W HA 0.320 4.980 4.660 -0.000 0.000 0.337 704 W C -0.590 176.054 176.519 0.209 0.000 1.102 704 W CA -1.090 56.230 57.345 -0.042 0.000 1.224 704 W CB 0.811 30.267 29.460 -0.007 0.000 1.416 704 W HN -0.064 nan 8.180 nan 0.000 0.503 705 N N 0.845 119.770 118.700 0.374 0.000 2.441 705 N HA -0.008 4.732 4.740 -0.000 0.000 0.251 705 N C 1.192 176.875 175.510 0.288 0.000 1.242 705 N CA 0.629 53.858 53.050 0.298 0.000 0.898 705 N CB 0.889 39.473 38.487 0.162 0.000 1.100 705 N HN 0.285 nan 8.380 nan 0.000 0.443 706 T N 0.862 115.512 114.554 0.160 0.000 2.620 706 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 706 T C 1.884 176.303 174.700 -0.468 0.000 1.044 706 T CA 2.332 64.281 62.100 -0.251 0.000 1.161 706 T CB -0.367 68.414 68.868 -0.145 0.000 0.862 706 T HN 0.744 nan 8.240 nan 0.000 0.438 707 S N 1.117 116.699 115.700 -0.197 0.000 2.507 707 S HA -0.029 4.441 4.470 -0.000 0.000 0.235 707 S C 1.644 176.150 174.600 -0.157 0.000 0.988 707 S CA 0.829 58.922 58.200 -0.178 0.000 0.944 707 S CB -0.321 62.830 63.200 -0.081 0.000 0.762 707 S HN 0.603 nan 8.310 nan 0.000 0.526 708 E N 0.079 120.222 120.200 -0.095 0.000 2.385 708 E HA 0.077 4.427 4.350 -0.000 0.000 0.194 708 E C 1.529 178.041 176.600 -0.147 0.000 1.013 708 E CA 0.753 57.133 56.400 -0.034 0.000 0.866 708 E CB 0.032 29.841 29.700 0.181 0.000 0.832 708 E HN 0.964 nan 8.360 nan 0.000 0.500 709 W N -1.026 120.148 121.300 -0.210 0.000 2.701 709 W HA 0.268 4.928 4.660 -0.000 0.000 0.254 709 W C 0.076 176.478 176.519 -0.195 0.000 1.017 709 W CA -0.311 56.832 57.345 -0.338 0.000 1.326 709 W CB 0.072 29.316 29.460 -0.360 0.000 0.881 709 W HN -0.188 nan 8.180 nan 0.000 0.647 710 D N 3.556 123.429 120.400 -0.880 0.000 2.741 710 D HA 0.214 4.854 4.640 -0.000 0.000 0.233 710 D C -0.097 175.979 176.300 -0.374 0.000 1.160 710 D CA 0.770 54.211 54.000 -0.933 0.000 1.003 710 D CB 0.119 40.028 40.800 -1.484 0.000 1.064 710 D HN 0.100 nan 8.370 nan 0.000 0.503 711 T N -3.119 111.323 114.554 -0.187 0.000 2.841 711 T HA 0.321 4.670 4.350 -0.000 0.000 0.296 711 T C 1.362 176.040 174.700 -0.037 0.000 1.166 711 T CA -0.256 61.798 62.100 -0.077 0.000 1.007 711 T CB 1.224 70.050 68.868 -0.069 0.000 1.253 711 T HN -0.007 nan 8.240 nan 0.000 0.511 712 T N -1.396 113.163 114.554 0.008 0.000 2.951 712 T HA 0.046 4.396 4.350 -0.000 0.000 0.268 712 T C 1.776 176.469 174.700 -0.012 0.000 1.073 712 T CA 1.230 63.331 62.100 0.001 0.000 1.134 712 T CB -0.443 68.454 68.868 0.047 0.000 0.884 712 T HN 0.460 nan 8.240 nan 0.000 0.479 713 S N 0.632 116.323 115.700 -0.014 0.000 2.511 713 S HA 0.338 4.808 4.470 -0.000 0.000 0.214 713 S C 0.861 175.442 174.600 -0.033 0.000 0.997 713 S CA -0.294 57.895 58.200 -0.019 0.000 0.908 713 S CB -0.080 63.111 63.200 -0.015 0.000 0.803 713 S HN 0.626 nan 8.310 nan 0.000 0.504 714 S N 3.185 118.853 115.700 -0.053 0.000 2.563 714 S HA 0.050 4.519 4.470 -0.000 0.000 0.294 714 S C -1.604 172.946 174.600 -0.082 0.000 1.279 714 S CA -0.942 57.206 58.200 -0.088 0.000 1.069 714 S CB 0.705 63.827 63.200 -0.130 0.000 0.828 714 S HN 0.169 nan 8.310 nan 0.000 0.497 715 P HA -0.014 nan 4.420 nan 0.000 0.231 715 P C 0.162 177.416 177.300 -0.076 0.000 1.158 715 P CA 0.800 63.888 63.100 -0.020 0.000 0.763 715 P CB -0.040 31.663 31.700 0.004 0.000 0.805 716 N N 0.019 118.492 118.700 -0.378 0.000 2.230 716 N HA -0.017 4.723 4.740 -0.000 0.000 0.202 716 N C 1.038 176.025 175.510 -0.870 0.000 1.119 716 N CA 0.088 52.566 53.050 -0.952 0.000 0.851 716 N CB -0.523 37.068 38.487 -1.494 0.000 0.990 716 N HN 0.262 nan 8.380 nan 0.000 0.497 717 N N 1.343 119.841 118.700 -0.337 0.000 2.520 717 N HA -0.150 4.590 4.740 -0.000 0.000 0.185 717 N C 1.544 177.013 175.510 -0.069 0.000 1.068 717 N CA 0.472 53.495 53.050 -0.045 0.000 0.911 717 N CB -0.806 37.701 38.487 0.033 0.000 0.961 717 N HN 0.474 nan 8.380 nan 0.000 0.446 718 W N -0.755 120.542 121.300 -0.004 0.000 2.468 718 W HA -0.072 4.588 4.660 -0.000 0.000 0.262 718 W C 1.226 177.711 176.519 -0.057 0.000 1.241 718 W CA 0.005 57.331 57.345 -0.032 0.000 1.232 718 W CB -1.173 28.269 29.460 -0.030 0.000 1.124 718 W HN -0.010 nan 8.180 nan 0.000 0.597 719 Y N 2.885 122.738 120.300 -0.746 0.000 2.293 719 Y HA 0.077 4.627 4.550 -0.000 0.000 0.291 719 Y C 2.300 177.741 175.900 -0.765 0.000 1.137 719 Y CA 2.001 59.612 58.100 -0.814 0.000 1.202 719 Y CB -0.683 37.096 38.460 -1.135 0.000 0.990 719 Y HN -0.108 nan 8.280 nan 0.000 0.537 720 G N -0.451 107.722 108.800 -1.044 0.000 3.707 720 G HA2 0.514 4.473 3.960 -0.000 0.000 0.286 720 G HA3 0.514 4.473 3.960 -0.000 0.000 0.286 720 G C -0.420 174.313 174.900 -0.279 0.000 1.112 720 G CA 0.266 44.819 45.100 -0.912 0.000 0.861 720 G HN 0.519 nan 8.290 nan 0.000 0.534 721 A N -0.094 122.621 122.820 -0.174 0.000 2.430 721 A HA 0.892 5.212 4.320 -0.000 0.000 0.300 721 A C -1.320 176.248 177.584 -0.027 0.000 1.124 721 A CA -0.773 51.232 52.037 -0.053 0.000 0.766 721 A CB 1.941 20.944 19.000 0.005 0.000 1.328 721 A HN 0.373 nan 8.150 nan 0.000 0.424 722 I N 0.132 120.710 120.570 0.014 0.000 2.994 722 I HA 0.590 4.759 4.170 -0.000 0.000 0.306 722 I C -1.337 174.854 176.117 0.123 0.000 1.195 722 I CA -0.899 60.428 61.300 0.046 0.000 1.001 722 I CB 2.294 40.260 38.000 -0.057 0.000 1.244 722 I HN 0.442 nan 8.210 nan 0.000 0.437 723 V N 3.835 123.835 119.914 0.144 0.000 2.532 723 V HA 0.709 4.829 4.120 -0.000 0.000 0.295 723 V C 0.373 176.637 176.094 0.282 0.000 1.041 723 V CA -0.355 62.022 62.300 0.129 0.000 0.926 723 V CB 1.401 33.266 31.823 0.071 0.000 0.992 723 V HN 0.846 nan 8.190 nan 0.000 0.457 724 G N 2.288 111.197 108.800 0.181 0.000 2.478 724 G HA2 0.581 4.541 3.960 -0.000 0.000 0.317 724 G HA3 0.581 4.541 3.960 -0.000 0.000 0.317 724 G C -0.895 174.192 174.900 0.312 0.000 1.259 724 G CA -0.378 44.912 45.100 0.317 0.000 0.933 724 G HN 0.710 nan 8.290 nan 0.000 0.478 725 E N 2.675 123.092 120.200 0.363 0.000 2.200 725 E HA 0.328 4.678 4.350 -0.000 0.000 0.283 725 E C 0.076 176.815 176.600 0.232 0.000 1.015 725 E CA -0.623 55.913 56.400 0.225 0.000 0.819 725 E CB 0.901 30.690 29.700 0.148 0.000 1.081 725 E HN 0.379 nan 8.360 nan 0.000 0.397 726 I N 3.886 124.558 120.570 0.170 0.000 2.588 726 I HA -0.013 4.157 4.170 -0.000 0.000 0.283 726 I C 1.280 177.398 176.117 0.001 0.000 1.119 726 I CA 0.518 61.879 61.300 0.102 0.000 1.419 726 I CB 0.948 38.975 38.000 0.045 0.000 1.394 726 I HN 0.712 nan 8.210 nan 0.000 0.562 727 T N 1.134 115.656 114.554 -0.054 0.000 3.087 727 T HA 0.274 4.624 4.350 -0.000 0.000 0.283 727 T C 0.370 175.024 174.700 -0.077 0.000 0.956 727 T CA -0.331 61.727 62.100 -0.071 0.000 0.894 727 T CB 0.497 69.304 68.868 -0.102 0.000 1.160 727 T HN 0.473 nan 8.240 nan 0.000 0.532 728 Q N 0.054 119.808 119.800 -0.078 0.000 2.456 728 Q HA 0.564 4.903 4.340 -0.000 0.000 0.284 728 Q C 0.240 176.196 176.000 -0.074 0.000 1.061 728 Q CA -0.530 55.228 55.803 -0.075 0.000 0.799 728 Q CB 2.203 30.894 28.738 -0.078 0.000 1.445 728 Q HN 0.073 nan 8.270 nan 0.000 0.411 729 S N 0.455 116.105 115.700 -0.084 0.000 2.387 729 S HA -0.077 4.393 4.470 -0.000 0.000 0.226 729 S C 0.344 174.884 174.600 -0.099 0.000 1.026 729 S CA 0.906 59.044 58.200 -0.104 0.000 0.972 729 S CB 0.203 63.337 63.200 -0.110 0.000 0.814 729 S HN 0.419 nan 8.310 nan 0.000 0.477 730 E N 1.015 121.164 120.200 -0.085 0.000 2.115 730 E HA 0.328 4.678 4.350 -0.000 0.000 0.282 730 E C -1.050 175.523 176.600 -0.047 0.000 0.987 730 E CA -0.254 56.093 56.400 -0.087 0.000 0.797 730 E CB 0.545 30.190 29.700 -0.091 0.000 1.086 730 E HN 0.262 nan 8.360 nan 0.000 0.397 731 I N 2.813 123.378 120.570 -0.008 0.000 2.472 731 I HA 0.183 4.353 4.170 -0.000 0.000 0.290 731 I C 0.250 176.394 176.117 0.045 0.000 1.016 731 I CA -0.177 61.186 61.300 0.105 0.000 1.348 731 I CB 1.660 39.831 38.000 0.285 0.000 1.417 731 I HN 0.313 nan 8.210 nan 0.000 0.521 732 S N 6.190 121.977 115.700 0.145 0.000 2.572 732 S HA 0.806 5.275 4.470 -0.000 0.000 0.274 732 S C -1.004 173.750 174.600 0.257 0.000 1.150 732 S CA -0.523 57.685 58.200 0.012 0.000 0.944 732 S CB 0.772 63.944 63.200 -0.047 0.000 1.071 732 S HN 0.474 nan 8.310 nan 0.000 0.479 733 F N 1.312 121.317 119.950 0.092 0.000 2.713 733 F HA 0.710 5.237 4.527 -0.000 0.000 0.311 733 F C -1.321 174.471 175.800 -0.014 0.000 1.141 733 F CA -1.182 56.888 58.000 0.118 0.000 0.939 733 F CB 0.680 39.806 39.000 0.210 0.000 1.325 733 F HN 0.378 nan 8.300 nan 0.000 0.453 734 N N 1.313 120.105 118.700 0.154 0.000 2.342 734 N HA 0.606 5.345 4.740 -0.000 0.000 0.293 734 N C -1.275 174.265 175.510 0.049 0.000 1.026 734 N CA -0.702 52.348 53.050 -0.000 0.000 0.857 734 N CB 1.965 40.449 38.487 -0.006 0.000 1.256 734 N HN 0.642 nan 8.380 nan 0.000 0.484 735 M N 1.702 121.216 119.600 -0.144 0.000 2.146 735 M HA 0.617 5.097 4.480 -0.000 0.000 0.357 735 M C -0.337 175.907 176.300 -0.093 0.000 1.261 735 M CA -0.521 54.684 55.300 -0.159 0.000 1.106 735 M CB 1.007 33.299 32.600 -0.513 0.000 1.612 735 M HN 0.511 nan 8.290 nan 0.000 0.470 736 A N 2.529 125.428 122.820 0.132 0.000 2.422 736 A HA 0.861 5.181 4.320 -0.000 0.000 0.302 736 A C -0.622 177.079 177.584 0.194 0.000 1.041 736 A CA -0.612 51.491 52.037 0.110 0.000 0.708 736 A CB 1.605 20.630 19.000 0.041 0.000 1.257 736 A HN 0.817 nan 8.150 nan 0.000 0.414 737 S N 0.573 116.387 115.700 0.190 0.000 2.588 737 S HA 0.888 5.358 4.470 -0.000 0.000 0.275 737 S C -0.571 174.064 174.600 0.059 0.000 1.130 737 S CA 0.069 58.350 58.200 0.135 0.000 0.855 737 S CB 1.643 64.941 63.200 0.164 0.000 1.116 737 S HN 2.114 nan 8.310 nan 0.000 0.472 738 S N 0.599 116.313 115.700 0.023 0.000 2.538 738 S HA 0.627 5.097 4.470 -0.000 0.000 0.288 738 S C -0.535 174.089 174.600 0.040 0.000 1.108 738 S CA -0.919 57.295 58.200 0.024 0.000 0.971 738 S CB 1.075 64.277 63.200 0.004 0.000 1.041 738 S HN 0.997 nan 8.310 nan 0.000 0.483 739 K N 0.920 121.359 120.400 0.066 0.000 3.088 739 K HA -0.159 4.161 4.320 -0.000 0.000 0.273 739 K C 0.499 177.199 176.600 0.166 0.000 1.111 739 K CA 0.952 57.337 56.287 0.163 0.000 0.803 739 K CB -2.437 30.160 32.500 0.161 0.000 1.226 739 K HN 0.602 nan 8.250 nan 0.000 0.485 740 S N -1.189 114.464 115.700 -0.079 0.000 2.483 740 S HA 0.164 4.633 4.470 -0.000 0.000 0.221 740 S C 1.676 175.912 174.600 -0.607 0.000 1.030 740 S CA 0.722 58.824 58.200 -0.163 0.000 0.925 740 S CB 0.691 63.830 63.200 -0.102 0.000 0.795 740 S HN 0.765 nan 8.310 nan 0.000 0.511 741 G N 2.284 110.441 108.800 -1.070 0.000 5.229 741 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.250 741 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.250 741 G C -0.088 174.590 174.900 -0.370 0.000 1.380 741 G CA 0.369 44.719 45.100 -1.250 0.000 0.933 741 G HN 0.493 nan 8.290 nan 0.000 0.731 742 N N 0.783 119.427 118.700 -0.093 0.000 2.354 742 N HA 0.700 5.440 4.740 -0.000 0.000 0.287 742 N C -1.017 174.555 175.510 0.104 0.000 1.016 742 N CA -0.290 52.838 53.050 0.129 0.000 0.871 742 N CB 1.665 40.332 38.487 0.300 0.000 1.299 742 N HN 0.405 nan 8.380 nan 0.000 0.482 743 I N 1.383 121.901 120.570 -0.088 0.000 2.466 743 I HA 0.319 4.489 4.170 -0.000 0.000 0.289 743 I C -0.762 175.173 176.117 -0.303 0.000 1.026 743 I CA -0.731 60.374 61.300 -0.325 0.000 1.078 743 I CB 1.410 38.875 38.000 -0.892 0.000 1.249 743 I HN 0.420 nan 8.210 nan 0.000 0.429 744 W N 8.169 128.971 121.300 -0.831 0.000 2.390 744 W HA 0.546 5.206 4.660 -0.000 0.000 0.312 744 W C -1.778 174.507 176.519 -0.390 0.000 1.123 744 W CA -1.552 55.065 57.345 -1.213 0.000 1.202 744 W CB 1.046 29.434 29.460 -1.787 0.000 1.251 744 W HN 0.319 nan 8.180 nan 0.000 0.511 745 F N 5.759 125.626 119.950 -0.138 0.000 2.500 745 F HA 0.652 5.178 4.527 -0.000 0.000 0.349 745 F C -0.250 175.498 175.800 -0.086 0.000 1.127 745 F CA -0.957 56.986 58.000 -0.096 0.000 0.998 745 F CB 0.649 39.811 39.000 0.270 0.000 1.237 745 F HN 0.458 nan 8.300 nan 0.000 0.439 746 A N 5.549 128.107 122.820 -0.436 0.000 2.301 746 A HA 0.588 4.908 4.320 -0.000 0.000 0.298 746 A C -1.652 175.998 177.584 0.111 0.000 1.185 746 A CA -0.332 51.623 52.037 -0.138 0.000 0.830 746 A CB 0.203 18.922 19.000 -0.469 0.000 1.112 746 A HN 0.650 nan 8.150 nan 0.000 0.508 747 F N 4.211 124.289 119.950 0.214 0.000 2.427 747 F HA 0.570 5.097 4.527 -0.000 0.000 0.348 747 F C -0.189 175.749 175.800 0.231 0.000 1.125 747 F CA -0.619 57.553 58.000 0.286 0.000 0.989 747 F CB 1.133 40.544 39.000 0.684 0.000 1.165 747 F HN 0.832 nan 8.300 nan 0.000 0.442 748 N N 0.540 118.942 118.700 -0.497 0.000 3.308 748 N HA 0.235 4.975 4.740 -0.000 0.000 0.276 748 N C -0.900 174.372 175.510 -0.396 0.000 1.533 748 N CA -0.276 52.533 53.050 -0.402 0.000 0.878 748 N CB 0.856 39.114 38.487 -0.381 0.000 1.566 748 N HN 0.111 nan 8.380 nan 0.000 0.546 749 S N -1.735 113.828 115.700 -0.229 0.000 2.597 749 S HA 0.167 4.637 4.470 -0.000 0.000 0.224 749 S C -0.344 174.167 174.600 -0.149 0.000 0.955 749 S CA -0.543 57.555 58.200 -0.170 0.000 0.933 749 S CB -0.847 62.320 63.200 -0.054 0.000 0.788 749 S HN 0.482 nan 8.310 nan 0.000 0.488 750 N N 3.453 122.051 118.700 -0.170 0.000 3.027 750 N HA 0.131 4.871 4.740 -0.000 0.000 0.309 750 N C -0.370 175.070 175.510 -0.117 0.000 1.222 750 N CA -0.004 52.970 53.050 -0.127 0.000 1.187 750 N CB -0.337 38.075 38.487 -0.124 0.000 1.458 750 N HN 0.376 nan 8.380 nan 0.000 0.535 751 I N 1.246 121.754 120.570 -0.104 0.000 3.015 751 I HA -0.188 3.982 4.170 -0.000 0.000 0.309 751 I C 1.522 177.608 176.117 -0.052 0.000 1.229 751 I CA 0.427 61.677 61.300 -0.082 0.000 1.430 751 I CB -0.552 37.409 38.000 -0.065 0.000 1.347 751 I HN 0.327 nan 8.210 nan 0.000 0.544 752 N N 3.890 122.574 118.700 -0.027 0.000 2.457 752 N HA 0.057 4.797 4.740 -0.000 0.000 0.180 752 N C 0.766 176.320 175.510 0.073 0.000 1.050 752 N CA 0.005 53.077 53.050 0.038 0.000 0.906 752 N CB 0.286 38.815 38.487 0.070 0.000 0.968 752 N HN 0.778 nan 8.380 nan 0.000 0.445 753 A N 1.179 124.000 122.820 0.000 0.000 2.466 753 A HA 0.228 4.548 4.320 -0.000 0.000 0.238 753 A C 0.221 177.683 177.584 -0.202 0.000 1.074 753 A CA -0.024 51.958 52.037 -0.092 0.000 0.774 753 A CB 0.172 19.114 19.000 -0.097 0.000 1.015 753 A HN 0.129 nan 8.150 nan 0.000 0.498 754 I N 0.716 121.029 120.570 -0.429 0.000 2.472 754 I HA 0.458 4.627 4.170 -0.000 0.000 0.290 754 I C 1.372 177.012 176.117 -0.794 0.000 1.016 754 I CA 0.902 61.840 61.300 -0.603 0.000 1.348 754 I CB 1.144 38.658 38.000 -0.811 0.000 1.417 754 I HN 1.014 nan 8.210 nan 0.000 0.521 755 G N 4.173 112.689 108.800 -0.473 0.000 2.136 755 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.242 755 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.242 755 G C -0.064 174.760 174.900 -0.126 0.000 0.989 755 G CA -0.335 44.594 45.100 -0.285 0.000 0.682 755 G HN 0.437 nan 8.290 nan 0.000 0.522 756 V N 3.023 122.867 119.914 -0.118 0.000 2.356 756 V HA 0.374 4.494 4.120 -0.000 0.000 0.258 756 V C -0.859 175.233 176.094 -0.004 0.000 1.065 756 V CA -1.195 61.078 62.300 -0.045 0.000 0.935 756 V CB 0.858 32.652 31.823 -0.047 0.000 1.061 756 V HN 0.337 nan 8.190 nan 0.000 0.484 757 P HA 0.162 nan 4.420 nan 0.000 0.275 757 P C 0.053 177.421 177.300 0.112 0.000 1.228 757 P CA -0.038 63.114 63.100 0.088 0.000 0.786 757 P CB 0.854 32.639 31.700 0.140 0.000 0.927 758 T N 0.506 115.104 114.554 0.074 0.000 2.907 758 T HA 0.137 4.486 4.350 -0.000 0.000 0.298 758 T C 0.108 174.804 174.700 -0.008 0.000 1.017 758 T CA -0.629 61.486 62.100 0.024 0.000 1.118 758 T CB 0.165 69.022 68.868 -0.018 0.000 0.948 758 T HN 0.387 nan 8.240 nan 0.000 0.531 759 K N 5.081 125.410 120.400 -0.119 0.000 2.312 759 K HA 0.360 4.679 4.320 -0.000 0.000 0.287 759 K C -2.058 174.323 176.600 -0.364 0.000 1.062 759 K CA -1.548 54.498 56.287 -0.400 0.000 0.934 759 K CB 0.262 32.569 32.500 -0.322 0.000 1.027 759 K HN 0.506 nan 8.250 nan 0.000 0.478 760 P HA 0.000 nan 4.420 nan 0.000 0.216 760 P CA 0.000 62.937 63.100 -0.272 0.000 0.800 760 P CB 0.000 31.561 31.700 -0.231 0.000 0.726