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 1gjo_1_A DATA FIRST_RESID 467 DATA SEQUENCE ELPEDPKWEF PRDKLTLGKP LGEGCFGQVV MAEAVGIXXX KPKEAVTVAV DATA SEQUENCE KMLKDDATEK DLSDLVSEME MMKMIGKHKN IINLLGACTQ DGPLYVIVEY DATA SEQUENCE ASKGNLREYL RARRXXXXXX XXXXXXXXXE QMTFKDLVSC TYQLARGMEY DATA SEQUENCE LASQKCIHRD LAARNVLVTE NNVMKIADFG LARDINNIDY YKKTTNGRLP DATA SEQUENCE VKWMAPEALF DRVYTHQSDV WSFGVLMWEI FTLGGSPYPG IPVEELFKLL DATA SEQUENCE KEGHRMDKPA NCTNELYMMM RDCWHAVPSQ RPTFKQLVED LDRILTLT 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 467 E HA 0.000 nan 4.350 nan 0.000 0.291 467 E C 0.000 176.600 176.600 -0.001 0.000 1.382 467 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 467 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 468 L N 5.519 126.742 121.223 -0.001 0.000 2.499 468 L HA 0.150 4.490 4.340 0.000 0.000 0.273 468 L C -1.522 175.354 176.870 0.009 0.000 1.195 468 L CA -0.480 54.362 54.840 0.004 0.000 0.882 468 L CB -0.825 41.236 42.059 0.004 0.000 1.133 468 L HN 0.114 nan 8.230 nan 0.000 0.483 469 P HA 0.130 nan 4.420 nan 0.000 0.282 469 P C -0.850 176.467 177.300 0.028 0.000 1.286 469 P CA -0.484 62.627 63.100 0.018 0.000 0.777 469 P CB 0.503 32.215 31.700 0.019 0.000 1.184 470 E N 0.205 120.425 120.200 0.034 0.000 2.207 470 E HA 0.389 4.739 4.350 0.000 0.000 0.270 470 E C -1.400 175.240 176.600 0.066 0.000 0.927 470 E CA -0.570 55.858 56.400 0.046 0.000 0.799 470 E CB 1.482 31.204 29.700 0.037 0.000 1.172 470 E HN 0.234 nan 8.360 nan 0.000 0.404 471 D N 3.160 123.617 120.400 0.094 0.000 2.358 471 D HA 0.335 4.976 4.640 0.000 0.000 0.253 471 D C -2.092 174.289 176.300 0.134 0.000 1.288 471 D CA -2.241 51.839 54.000 0.134 0.000 0.950 471 D CB 1.794 42.713 40.800 0.199 0.000 1.197 471 D HN 0.063 nan 8.370 nan 0.000 0.550 472 P HA -0.196 nan 4.420 nan 0.000 0.215 472 P C 1.111 178.421 177.300 0.017 0.000 1.157 472 P CA 1.671 64.798 63.100 0.045 0.000 0.874 472 P CB 0.160 31.873 31.700 0.022 0.000 0.790 473 K N -2.070 118.317 120.400 -0.020 0.000 2.283 473 K HA -0.119 4.202 4.320 0.000 0.000 0.202 473 K C 1.369 177.750 176.600 -0.366 0.000 1.048 473 K CA 1.305 57.473 56.287 -0.198 0.000 0.948 473 K CB -0.830 31.515 32.500 -0.258 0.000 0.742 473 K HN 0.281 nan 8.250 nan 0.000 0.458 474 W N 1.552 122.880 121.300 0.046 0.000 2.998 474 W HA 0.254 4.914 4.660 0.000 0.000 0.336 474 W C 0.109 176.684 176.519 0.092 0.000 1.112 474 W CA -0.778 56.601 57.345 0.056 0.000 1.682 474 W CB 0.619 30.101 29.460 0.036 0.000 1.065 474 W HN -0.004 nan 8.180 nan 0.000 0.570 475 E N 1.044 121.391 120.200 0.246 0.000 2.392 475 E HA 0.155 4.505 4.350 0.000 0.000 0.264 475 E C -1.196 175.568 176.600 0.275 0.000 1.024 475 E CA 0.186 56.717 56.400 0.219 0.000 0.903 475 E CB 0.294 30.071 29.700 0.128 0.000 0.963 475 E HN -0.063 nan 8.360 nan 0.000 0.432 476 F N 5.328 125.331 119.950 0.088 0.000 2.561 476 F HA 0.424 4.951 4.527 0.000 0.000 0.313 476 F C -2.299 173.539 175.800 0.065 0.000 1.126 476 F CA -2.485 55.559 58.000 0.073 0.000 0.918 476 F CB 1.698 40.756 39.000 0.097 0.000 1.199 476 F HN 0.363 nan 8.300 nan 0.000 0.444 477 P HA 0.103 nan 4.420 nan 0.000 0.264 477 P C 0.053 177.214 177.300 -0.232 0.000 1.193 477 P CA 0.091 62.988 63.100 -0.338 0.000 0.763 477 P CB 0.888 32.342 31.700 -0.410 0.000 0.810 478 R N 2.262 122.732 120.500 -0.051 0.000 2.152 478 R HA -0.113 4.227 4.340 0.000 0.000 0.232 478 R C 1.656 177.981 176.300 0.042 0.000 1.117 478 R CA 1.695 57.827 56.100 0.054 0.000 0.981 478 R CB -0.277 30.046 30.300 0.039 0.000 0.870 478 R HN 0.638 nan 8.270 nan 0.000 0.451 479 D N 0.322 120.705 120.400 -0.030 0.000 2.277 479 D HA -0.118 4.522 4.640 0.000 0.000 0.208 479 D C 1.005 177.294 176.300 -0.019 0.000 0.962 479 D CA 0.640 54.629 54.000 -0.019 0.000 0.865 479 D CB 0.015 40.793 40.800 -0.037 0.000 0.939 479 D HN -0.007 nan 8.370 nan 0.000 0.510 480 K N 0.111 120.464 120.400 -0.079 0.000 2.487 480 K HA 0.140 4.460 4.320 0.000 0.000 0.192 480 K C 0.511 177.216 176.600 0.176 0.000 1.027 480 K CA -0.252 56.018 56.287 -0.028 0.000 1.054 480 K CB 0.077 32.426 32.500 -0.253 0.000 0.824 480 K HN 0.239 nan 8.250 nan 0.000 0.510 481 L N 0.462 121.805 121.223 0.199 0.000 2.317 481 L HA 0.336 4.676 4.340 0.000 0.000 0.281 481 L C -0.846 176.089 176.870 0.110 0.000 1.024 481 L CA 0.087 55.059 54.840 0.220 0.000 0.810 481 L CB 2.048 44.280 42.059 0.289 0.000 1.240 481 L HN -0.141 nan 8.230 nan 0.000 0.427 482 T N 5.828 120.418 114.554 0.059 0.000 2.934 482 T HA 0.448 4.799 4.350 0.000 0.000 0.328 482 T C -0.061 174.632 174.700 -0.013 0.000 1.068 482 T CA -0.456 61.659 62.100 0.025 0.000 1.018 482 T CB 0.267 69.144 68.868 0.016 0.000 1.009 482 T HN 0.432 nan 8.240 nan 0.000 0.471 483 L N 2.395 123.607 121.223 -0.019 0.000 2.506 483 L HA 0.480 4.820 4.340 0.000 0.000 0.281 483 L C 1.214 178.056 176.870 -0.046 0.000 1.228 483 L CA 0.236 55.042 54.840 -0.057 0.000 0.850 483 L CB 0.197 42.223 42.059 -0.054 0.000 1.110 483 L HN 0.801 nan 8.230 nan 0.000 0.496 484 G N 1.801 110.563 108.800 -0.063 0.000 3.265 484 G HA2 0.174 4.135 3.960 0.000 0.000 0.171 484 G HA3 0.174 4.135 3.960 0.000 0.000 0.171 484 G C -0.911 173.961 174.900 -0.045 0.000 1.110 484 G CA -0.408 44.661 45.100 -0.052 0.000 0.855 484 G HN 0.361 nan 8.290 nan 0.000 0.658 485 K N 2.579 122.951 120.400 -0.047 0.000 2.412 485 K HA 0.200 4.520 4.320 0.000 0.000 0.281 485 K C -2.219 174.366 176.600 -0.025 0.000 1.027 485 K CA -1.246 55.023 56.287 -0.029 0.000 0.989 485 K CB 1.039 33.525 32.500 -0.023 0.000 0.935 485 K HN 0.129 nan 8.250 nan 0.000 0.475 486 P HA 0.081 nan 4.420 nan 0.000 0.281 486 P C 0.582 177.888 177.300 0.010 0.000 1.286 486 P CA -0.043 63.053 63.100 -0.006 0.000 0.772 486 P CB 0.517 32.216 31.700 -0.002 0.000 0.862 487 L N 2.152 123.387 121.223 0.019 0.000 2.456 487 L HA 0.153 4.493 4.340 0.000 0.000 0.224 487 L C 1.212 178.100 176.870 0.030 0.000 1.148 487 L CA 0.966 55.832 54.840 0.043 0.000 0.825 487 L CB -0.665 41.438 42.059 0.072 0.000 0.937 487 L HN 0.661 nan 8.230 nan 0.000 0.450 488 G N -0.026 108.784 108.800 0.017 0.000 2.462 488 G HA2 -0.023 3.937 3.960 0.000 0.000 0.424 488 G HA3 -0.023 3.937 3.960 0.000 0.000 0.424 488 G C -0.779 174.125 174.900 0.006 0.000 1.573 488 G CA -0.919 44.188 45.100 0.012 0.000 0.913 488 G HN 0.037 nan 8.290 nan 0.000 0.672 489 E N -0.324 119.879 120.200 0.005 0.000 2.435 489 E HA 0.599 4.949 4.350 0.000 0.000 0.254 489 E C 1.124 177.723 176.600 -0.003 0.000 1.289 489 E CA 0.713 57.114 56.400 0.002 0.000 0.983 489 E CB 0.844 30.546 29.700 0.004 0.000 1.010 489 E HN 1.141 nan 8.360 nan 0.000 0.509 490 G N -1.702 107.094 108.800 -0.006 0.000 2.565 490 G HA2 0.244 4.205 3.960 0.000 0.000 0.142 490 G HA3 0.244 4.205 3.960 0.000 0.000 0.142 490 G C 0.560 175.450 174.900 -0.016 0.000 1.181 490 G CA -0.070 45.022 45.100 -0.013 0.000 1.066 490 G HN 0.742 nan 8.290 nan 0.000 0.530 491 C N -0.358 118.927 119.300 -0.025 0.000 2.994 491 C HA 0.479 4.939 4.460 0.000 0.000 0.292 491 C C 2.282 177.259 174.990 -0.022 0.000 1.228 491 C CA 3.357 62.358 59.018 -0.029 0.000 1.790 491 C CB -1.404 26.310 27.740 -0.043 0.000 2.061 491 C HN 1.574 nan 8.230 nan 0.000 0.440 492 F N 0.843 120.780 119.950 -0.022 0.000 2.893 492 F HA 0.616 5.143 4.527 0.000 0.000 0.340 492 F C 0.772 176.569 175.800 -0.005 0.000 1.300 492 F CA 0.559 58.550 58.000 -0.015 0.000 1.227 492 F CB -0.366 38.621 39.000 -0.021 0.000 1.044 492 F HN 1.688 nan 8.300 nan 0.000 0.512 493 G N 0.046 108.844 108.800 -0.002 0.000 2.320 493 G HA2 0.476 4.436 3.960 0.000 0.000 0.274 493 G HA3 0.476 4.436 3.960 0.000 0.000 0.274 493 G C -1.259 173.644 174.900 0.005 0.000 1.324 493 G CA -0.025 45.079 45.100 0.007 0.000 0.957 493 G HN 1.391 nan 8.290 nan 0.000 0.481 494 Q N -1.545 118.260 119.800 0.009 0.000 2.456 494 Q HA 0.776 5.116 4.340 0.000 0.000 0.284 494 Q C -1.421 174.578 176.000 -0.003 0.000 1.061 494 Q CA -1.136 54.669 55.803 0.003 0.000 0.799 494 Q CB 2.697 31.438 28.738 0.005 0.000 1.445 494 Q HN 0.862 nan 8.270 nan 0.000 0.411 495 V N 1.458 121.369 119.914 -0.006 0.000 2.555 495 V HA 0.714 4.834 4.120 0.000 0.000 0.302 495 V C -0.253 175.830 176.094 -0.018 0.000 1.038 495 V CA -0.690 61.603 62.300 -0.012 0.000 0.887 495 V CB 1.409 33.234 31.823 0.004 0.000 0.991 495 V HN 0.713 nan 8.190 nan 0.000 0.434 496 V N 2.109 121.996 119.914 -0.046 0.000 2.789 496 V HA 0.645 4.766 4.120 0.000 0.000 0.311 496 V C -0.302 175.745 176.094 -0.077 0.000 1.073 496 V CA -0.905 61.363 62.300 -0.054 0.000 0.921 496 V CB 1.906 33.686 31.823 -0.072 0.000 1.009 496 V HN 0.913 nan 8.190 nan 0.000 0.426 497 M N 3.808 123.359 119.600 -0.082 0.000 2.239 497 M HA 0.628 5.108 4.480 0.000 0.000 0.348 497 M C 0.057 176.259 176.300 -0.164 0.000 1.239 497 M CA 0.554 55.754 55.300 -0.167 0.000 1.114 497 M CB 0.639 33.110 32.600 -0.216 0.000 1.641 497 M HN 1.246 nan 8.290 nan 0.000 0.453 498 A N 4.660 127.370 122.820 -0.184 0.000 2.564 498 A HA 0.733 5.053 4.320 0.000 0.000 0.288 498 A C -1.524 175.983 177.584 -0.127 0.000 1.164 498 A CA -0.768 51.188 52.037 -0.135 0.000 0.712 498 A CB 1.607 20.533 19.000 -0.123 0.000 1.303 498 A HN 0.792 nan 8.150 nan 0.000 0.418 499 E N -0.425 119.733 120.200 -0.069 0.000 2.234 499 E HA 0.596 4.946 4.350 0.000 0.000 0.266 499 E C -0.801 175.810 176.600 0.019 0.000 0.877 499 E CA -0.710 55.665 56.400 -0.042 0.000 0.758 499 E CB 2.263 31.944 29.700 -0.032 0.000 1.170 499 E HN 0.892 nan 8.360 nan 0.000 0.415 500 A N 2.218 125.055 122.820 0.029 0.000 2.374 500 A HA 0.605 4.925 4.320 0.000 0.000 0.317 500 A C -0.819 176.860 177.584 0.158 0.000 1.094 500 A CA -0.649 51.464 52.037 0.126 0.000 0.765 500 A CB 1.376 20.355 19.000 -0.035 0.000 1.268 500 A HN 0.358 nan 8.150 nan 0.000 0.438 501 V N 1.607 121.692 119.914 0.284 0.000 2.275 501 V HA 0.711 4.832 4.120 0.000 0.000 0.272 501 V C 0.460 176.731 176.094 0.295 0.000 1.028 501 V CA 0.521 62.940 62.300 0.198 0.000 0.810 501 V CB 0.457 32.347 31.823 0.112 0.000 1.043 501 V HN 1.690 nan 8.190 nan 0.000 0.453 502 G N 3.044 111.984 108.800 0.233 0.000 1.956 502 G HA2 0.581 4.541 3.960 0.000 0.000 0.189 502 G HA3 0.581 4.541 3.960 0.000 0.000 0.189 502 G C -1.235 173.749 174.900 0.141 0.000 1.568 502 G CA 0.174 45.427 45.100 0.254 0.000 1.002 502 G HN 1.125 nan 8.290 nan 0.000 0.653 508 P HA 0.101 nan 4.420 nan 0.000 0.221 508 P C 0.692 178.003 177.300 0.018 0.000 1.155 508 P CA 1.430 64.538 63.100 0.012 0.000 0.812 508 P CB 0.114 31.821 31.700 0.012 0.000 0.801 509 K N -0.581 119.836 120.400 0.029 0.000 3.372 509 K HA 0.082 4.402 4.320 0.000 0.000 0.272 509 K C 0.120 176.741 176.600 0.036 0.000 1.037 509 K CA 1.607 57.917 56.287 0.038 0.000 0.777 509 K CB -2.820 29.696 32.500 0.027 0.000 1.347 509 K HN 1.001 nan 8.250 nan 0.000 0.460 510 E N -1.229 118.994 120.200 0.038 0.000 2.393 510 E HA 0.908 5.259 4.350 0.000 0.000 0.273 510 E C 0.082 176.705 176.600 0.039 0.000 0.918 510 E CA -0.278 56.141 56.400 0.032 0.000 0.773 510 E CB 1.319 31.032 29.700 0.021 0.000 1.275 510 E HN 2.041 nan 8.360 nan 0.000 0.451 511 A N 0.757 123.597 122.820 0.032 0.000 2.438 511 A HA 0.523 4.843 4.320 0.000 0.000 0.280 511 A C 0.220 177.813 177.584 0.014 0.000 1.160 511 A CA 0.268 52.323 52.037 0.030 0.000 0.821 511 A CB -0.564 18.449 19.000 0.022 0.000 1.101 511 A HN 1.469 nan 8.150 nan 0.000 0.515 512 V N 3.801 123.720 119.914 0.010 0.000 2.628 512 V HA 0.563 4.683 4.120 0.000 0.000 0.306 512 V C 0.367 176.443 176.094 -0.029 0.000 1.045 512 V CA -0.360 61.938 62.300 -0.003 0.000 0.905 512 V CB 1.997 33.821 31.823 0.002 0.000 0.997 512 V HN 0.873 nan 8.190 nan 0.000 0.436 513 T N 6.562 121.090 114.554 -0.044 0.000 2.888 513 T HA 0.485 4.835 4.350 0.000 0.000 0.301 513 T C -0.060 174.586 174.700 -0.089 0.000 1.001 513 T CA 0.439 62.464 62.100 -0.125 0.000 1.147 513 T CB 0.789 69.532 68.868 -0.207 0.000 0.931 513 T HN 1.186 nan 8.240 nan 0.000 0.541 514 V N -0.421 119.410 119.914 -0.139 0.000 3.156 514 V HA 1.025 5.145 4.120 0.000 0.000 0.310 514 V C -0.860 175.191 176.094 -0.073 0.000 1.234 514 V CA -1.630 60.637 62.300 -0.055 0.000 1.065 514 V CB 1.717 33.495 31.823 -0.075 0.000 1.088 514 V HN 0.988 nan 8.190 nan 0.000 0.451 515 A N 0.578 123.404 122.820 0.010 0.000 2.343 515 A HA 0.858 5.179 4.320 0.000 0.000 0.316 515 A C -0.882 176.680 177.584 -0.035 0.000 1.104 515 A CA -0.657 51.391 52.037 0.018 0.000 0.768 515 A CB 1.596 20.664 19.000 0.113 0.000 1.213 515 A HN 1.368 nan 8.150 nan 0.000 0.456 516 V N 3.726 123.592 119.914 -0.081 0.000 2.357 516 V HA 0.277 4.397 4.120 0.000 0.000 0.284 516 V C -0.129 175.906 176.094 -0.100 0.000 1.018 516 V CA -0.578 61.644 62.300 -0.130 0.000 0.841 516 V CB 1.364 33.020 31.823 -0.278 0.000 0.991 516 V HN 0.876 nan 8.190 nan 0.000 0.437 517 K N 7.125 127.498 120.400 -0.046 0.000 2.201 517 K HA 0.783 5.104 4.320 0.000 0.000 0.278 517 K C -0.347 176.266 176.600 0.022 0.000 1.027 517 K CA -0.247 56.034 56.287 -0.010 0.000 0.909 517 K CB 1.340 33.846 32.500 0.010 0.000 1.062 517 K HN 0.804 nan 8.250 nan 0.000 0.465 518 M N 0.564 120.184 119.600 0.033 0.000 2.683 518 M HA 0.451 4.931 4.480 0.000 0.000 0.274 518 M C -1.464 174.879 176.300 0.072 0.000 1.272 518 M CA -1.145 54.215 55.300 0.101 0.000 0.833 518 M CB 1.103 33.797 32.600 0.155 0.000 1.708 518 M HN 0.284 nan 8.290 nan 0.000 0.463 519 L N 1.525 122.799 121.223 0.085 0.000 2.439 519 L HA 0.517 4.857 4.340 0.000 0.000 0.261 519 L C 0.105 177.004 176.870 0.049 0.000 1.153 519 L CA -0.678 54.193 54.840 0.052 0.000 0.808 519 L CB 0.943 43.028 42.059 0.042 0.000 1.126 519 L HN 0.724 nan 8.230 nan 0.000 0.460 520 K N 0.249 120.667 120.400 0.031 0.000 2.419 520 K HA 0.149 4.469 4.320 0.000 0.000 0.246 520 K C 0.161 176.775 176.600 0.024 0.000 1.037 520 K CA -0.776 55.527 56.287 0.027 0.000 0.982 520 K CB 0.656 33.166 32.500 0.017 0.000 1.283 520 K HN 0.396 nan 8.250 nan 0.000 0.500 521 D N 1.020 121.432 120.400 0.020 0.000 2.219 521 D HA -0.123 4.518 4.640 0.000 0.000 0.205 521 D C 0.455 176.762 176.300 0.011 0.000 0.970 521 D CA 1.172 55.181 54.000 0.016 0.000 0.851 521 D CB 0.019 40.827 40.800 0.014 0.000 0.943 521 D HN 0.507 nan 8.370 nan 0.000 0.488 522 D N -0.558 119.847 120.400 0.010 0.000 2.336 522 D HA 0.202 4.843 4.640 0.000 0.000 0.228 522 D C 0.199 176.502 176.300 0.005 0.000 1.120 522 D CA -0.292 53.711 54.000 0.006 0.000 0.839 522 D CB -0.476 40.327 40.800 0.005 0.000 0.932 522 D HN 0.072 nan 8.370 nan 0.000 0.509 523 A N 0.703 123.527 122.820 0.007 0.000 2.555 523 A HA 0.437 4.757 4.320 0.000 0.000 0.233 523 A C 0.946 178.531 177.584 0.001 0.000 1.060 523 A CA 0.302 52.342 52.037 0.004 0.000 0.759 523 A CB -0.020 18.985 19.000 0.008 0.000 0.995 523 A HN 0.420 nan 8.150 nan 0.000 0.506 524 T N -0.990 113.563 114.554 -0.003 0.000 2.938 524 T HA 0.485 4.835 4.350 0.000 0.000 0.285 524 T C 0.651 175.347 174.700 -0.007 0.000 1.028 524 T CA -0.138 61.959 62.100 -0.005 0.000 1.005 524 T CB 1.113 69.977 68.868 -0.008 0.000 1.157 524 T HN 0.611 nan 8.240 nan 0.000 0.550 525 E N -0.151 120.044 120.200 -0.008 0.000 2.204 525 E HA -0.079 4.272 4.350 0.000 0.000 0.194 525 E C 2.033 178.625 176.600 -0.013 0.000 0.989 525 E CA 0.781 57.175 56.400 -0.009 0.000 0.824 525 E CB 0.008 29.702 29.700 -0.009 0.000 0.756 525 E HN 0.534 nan 8.360 nan 0.000 0.477 526 K N 0.608 120.999 120.400 -0.016 0.000 2.057 526 K HA -0.141 4.180 4.320 0.000 0.000 0.206 526 K C 1.578 178.165 176.600 -0.021 0.000 1.050 526 K CA 1.244 57.518 56.287 -0.022 0.000 0.935 526 K CB 0.055 32.541 32.500 -0.025 0.000 0.715 526 K HN 0.058 nan 8.250 nan 0.000 0.439 527 D N 1.160 121.551 120.400 -0.016 0.000 2.104 527 D HA -0.190 4.451 4.640 0.000 0.000 0.194 527 D C 1.836 178.131 176.300 -0.010 0.000 0.994 527 D CA 0.844 54.836 54.000 -0.013 0.000 0.830 527 D CB -0.247 40.549 40.800 -0.007 0.000 0.959 527 D HN 0.052 nan 8.370 nan 0.000 0.452 528 L N 1.145 122.364 121.223 -0.007 0.000 2.017 528 L HA -0.168 4.173 4.340 0.000 0.000 0.208 528 L C 2.268 179.133 176.870 -0.009 0.000 1.073 528 L CA 2.163 57.001 54.840 -0.004 0.000 0.745 528 L CB -0.950 41.107 42.059 -0.004 0.000 0.894 528 L HN 0.066 nan 8.230 nan 0.000 0.432 529 S N -1.693 113.999 115.700 -0.014 0.000 2.402 529 S HA -0.159 4.311 4.470 0.000 0.000 0.229 529 S C 1.696 176.281 174.600 -0.025 0.000 1.021 529 S CA 1.044 59.233 58.200 -0.019 0.000 0.974 529 S CB -0.739 62.448 63.200 -0.021 0.000 0.800 529 S HN 0.515 nan 8.310 nan 0.000 0.484 530 D N 1.536 121.919 120.400 -0.028 0.000 2.097 530 D HA 0.014 4.654 4.640 0.000 0.000 0.197 530 D C 1.906 178.190 176.300 -0.027 0.000 0.984 530 D CA 0.813 54.792 54.000 -0.036 0.000 0.826 530 D CB -0.562 40.213 40.800 -0.041 0.000 0.973 530 D HN 0.341 nan 8.370 nan 0.000 0.460 531 L N 0.712 121.925 121.223 -0.016 0.000 2.046 531 L HA -0.128 4.212 4.340 0.000 0.000 0.208 531 L C 2.183 179.047 176.870 -0.010 0.000 1.077 531 L CA 1.305 56.142 54.840 -0.006 0.000 0.747 531 L CB -0.430 41.633 42.059 0.008 0.000 0.896 531 L HN -0.126 nan 8.230 nan 0.000 0.432 532 V N -1.443 118.464 119.914 -0.012 0.000 2.358 532 V HA -0.237 3.883 4.120 0.000 0.000 0.246 532 V C 2.717 178.792 176.094 -0.031 0.000 1.047 532 V CA 1.704 63.993 62.300 -0.018 0.000 1.035 532 V CB -0.466 31.349 31.823 -0.013 0.000 0.658 532 V HN 0.595 nan 8.190 nan 0.000 0.452 533 S N -0.621 115.061 115.700 -0.030 0.000 2.368 533 S HA -0.281 4.190 4.470 0.000 0.000 0.225 533 S C 2.084 176.661 174.600 -0.039 0.000 1.030 533 S CA 2.135 60.314 58.200 -0.035 0.000 0.999 533 S CB -0.242 62.934 63.200 -0.038 0.000 0.844 533 S HN 0.742 nan 8.310 nan 0.000 0.459 534 E N 0.324 120.509 120.200 -0.025 0.000 2.051 534 E HA -0.207 4.143 4.350 0.000 0.000 0.192 534 E C 2.185 178.751 176.600 -0.057 0.000 0.991 534 E CA 1.443 57.843 56.400 0.001 0.000 0.799 534 E CB -0.334 29.383 29.700 0.028 0.000 0.748 534 E HN 0.663 nan 8.360 nan 0.000 0.449 535 M N 0.539 120.094 119.600 -0.076 0.000 2.108 535 M HA -0.216 4.264 4.480 0.000 0.000 0.261 535 M C 1.644 177.823 176.300 -0.202 0.000 1.066 535 M CA 1.894 57.110 55.300 -0.140 0.000 1.107 535 M CB -0.090 32.448 32.600 -0.103 0.000 1.356 535 M HN 0.099 nan 8.290 nan 0.000 0.406 536 E N -0.092 120.024 120.200 -0.140 0.000 2.106 536 E HA -0.171 4.179 4.350 0.000 0.000 0.192 536 E C 2.060 178.571 176.600 -0.149 0.000 0.984 536 E CA 1.170 57.489 56.400 -0.135 0.000 0.806 536 E CB -0.109 29.547 29.700 -0.075 0.000 0.750 536 E HN 0.518 nan 8.360 nan 0.000 0.458 537 M N 0.090 119.606 119.600 -0.141 0.000 2.132 537 M HA -0.062 4.419 4.480 0.000 0.000 0.263 537 M C 2.239 178.368 176.300 -0.286 0.000 1.065 537 M CA 1.446 56.648 55.300 -0.163 0.000 1.122 537 M CB -0.585 31.952 32.600 -0.106 0.000 1.365 537 M HN 0.186 nan 8.290 nan 0.000 0.411 538 M N -0.570 118.814 119.600 -0.359 0.000 2.446 538 M HA -0.209 4.272 4.480 0.000 0.000 0.263 538 M C 1.806 177.889 176.300 -0.362 0.000 1.066 538 M CA 1.329 56.364 55.300 -0.441 0.000 1.087 538 M CB -0.309 32.055 32.600 -0.393 0.000 1.406 538 M HN 0.189 nan 8.290 nan 0.000 0.459 539 K N 0.332 120.523 120.400 -0.349 0.000 2.186 539 K HA -0.028 4.292 4.320 0.000 0.000 0.202 539 K C 1.952 178.487 176.600 -0.108 0.000 1.052 539 K CA 1.213 57.318 56.287 -0.302 0.000 0.965 539 K CB -0.074 32.221 32.500 -0.342 0.000 0.746 539 K HN 0.452 nan 8.250 nan 0.000 0.457 540 M N -0.623 118.911 119.600 -0.109 0.000 2.388 540 M HA 0.072 4.552 4.480 0.000 0.000 0.265 540 M C 1.695 177.962 176.300 -0.056 0.000 1.088 540 M CA 1.337 56.605 55.300 -0.054 0.000 1.134 540 M CB -0.165 32.404 32.600 -0.051 0.000 1.384 540 M HN -0.079 nan 8.290 nan 0.000 0.447 541 I N 1.421 121.927 120.570 -0.106 0.000 2.202 541 I HA 0.032 4.202 4.170 0.000 0.000 0.242 541 I C 1.594 177.753 176.117 0.071 0.000 1.091 541 I CA 1.460 62.709 61.300 -0.086 0.000 1.368 541 I CB -0.867 37.011 38.000 -0.203 0.000 1.058 541 I HN 0.707 nan 8.210 nan 0.000 0.410 542 G N 0.834 109.667 108.800 0.056 0.000 2.512 542 G HA2 -0.224 3.736 3.960 0.000 0.000 0.210 542 G HA3 -0.224 3.736 3.960 0.000 0.000 0.210 542 G C -0.359 174.625 174.900 0.140 0.000 1.295 542 G CA -0.376 44.812 45.100 0.147 0.000 0.934 542 G HN 0.272 nan 8.290 nan 0.000 0.554 543 K N 0.411 120.886 120.400 0.126 0.000 2.183 543 K HA 0.571 4.891 4.320 0.000 0.000 0.274 543 K C -0.775 175.760 176.600 -0.108 0.000 1.009 543 K CA -0.658 55.648 56.287 0.032 0.000 0.888 543 K CB 0.789 33.304 32.500 0.026 0.000 1.078 543 K HN 0.863 nan 8.250 nan 0.000 0.459 544 H N 2.826 121.753 119.070 -0.239 0.000 3.094 544 H HA 0.146 4.703 4.556 0.001 0.000 0.346 544 H C -0.564 174.649 175.328 -0.191 0.000 1.238 544 H CA -0.441 55.380 56.048 -0.377 0.000 1.209 544 H CB 1.736 31.090 29.762 -0.679 0.000 1.911 544 H HN 0.530 nan 8.280 nan 0.000 0.540 545 K N 1.638 121.797 120.400 -0.403 0.000 2.439 545 K HA 0.056 4.376 4.320 0.000 0.000 0.197 545 K C 0.675 177.309 176.600 0.057 0.000 1.041 545 K CA 0.820 57.017 56.287 -0.150 0.000 0.970 545 K CB 0.097 32.457 32.500 -0.234 0.000 0.773 545 K HN 0.418 nan 8.250 nan 0.000 0.479 546 N N 0.326 119.231 118.700 0.343 0.000 2.275 546 N HA 0.218 4.958 4.740 0.000 0.000 0.236 546 N C -0.779 174.792 175.510 0.102 0.000 1.154 546 N CA -0.206 52.942 53.050 0.164 0.000 0.866 546 N CB 0.379 38.937 38.487 0.118 0.000 1.093 546 N HN 0.180 nan 8.380 nan 0.000 0.515 547 I N -3.466 117.184 120.570 0.133 0.000 2.802 547 I HA 0.488 4.658 4.170 0.000 0.000 0.298 547 I C -0.739 175.462 176.117 0.140 0.000 1.176 547 I CA -1.131 60.270 61.300 0.168 0.000 1.025 547 I CB 1.814 39.950 38.000 0.227 0.000 1.243 547 I HN -0.225 nan 8.210 nan 0.000 0.424 548 I N 4.062 124.739 120.570 0.178 0.000 2.587 548 I HA 0.028 4.198 4.170 0.000 0.000 0.284 548 I C -0.113 176.057 176.117 0.089 0.000 1.134 548 I CA 0.527 61.900 61.300 0.120 0.000 1.410 548 I CB -0.023 38.056 38.000 0.131 0.000 1.392 548 I HN 0.623 nan 8.210 nan 0.000 0.545 549 N N 5.680 124.407 118.700 0.045 0.000 2.498 549 N HA 0.316 5.056 4.740 0.000 0.000 0.287 549 N C -0.625 174.888 175.510 0.005 0.000 1.097 549 N CA -0.610 52.451 53.050 0.018 0.000 0.973 549 N CB 1.168 39.677 38.487 0.037 0.000 1.153 549 N HN 0.361 nan 8.380 nan 0.000 0.472 550 L N 2.927 124.119 121.223 -0.051 0.000 2.369 550 L HA 0.214 4.555 4.340 0.000 0.000 0.279 550 L C 0.251 177.181 176.870 0.100 0.000 1.108 550 L CA 0.444 55.222 54.840 -0.104 0.000 0.852 550 L CB -0.001 41.814 42.059 -0.407 0.000 1.169 550 L HN 0.657 nan 8.230 nan 0.000 0.452 551 L N 4.632 125.922 121.223 0.111 0.000 2.221 551 L HA 0.465 4.805 4.340 0.000 0.000 0.202 551 L C 1.116 178.139 176.870 0.255 0.000 1.074 551 L CA 0.524 55.462 54.840 0.164 0.000 0.795 551 L CB -0.465 41.589 42.059 -0.008 0.000 0.960 551 L HN 0.799 nan 8.230 nan 0.000 0.458 552 G N -0.963 107.937 108.800 0.168 0.000 2.548 552 G HA2 0.680 4.640 3.960 0.000 0.000 0.301 552 G HA3 0.680 4.640 3.960 0.000 0.000 0.301 552 G C -2.188 172.818 174.900 0.176 0.000 1.349 552 G CA 0.126 45.367 45.100 0.235 0.000 0.792 552 G HN 0.127 nan 8.290 nan 0.000 0.481 553 A N -1.340 121.628 122.820 0.246 0.000 2.540 553 A HA 0.577 4.897 4.320 0.000 0.000 0.297 553 A C -0.989 176.737 177.584 0.237 0.000 1.056 553 A CA -0.398 51.760 52.037 0.203 0.000 0.700 553 A CB 0.959 20.040 19.000 0.135 0.000 1.280 553 A HN 1.447 nan 8.150 nan 0.000 0.398 554 C N 2.903 122.343 119.300 0.234 0.000 2.203 554 C HA 0.559 5.020 4.460 0.000 0.000 0.325 554 C C 1.780 176.809 174.990 0.064 0.000 1.156 554 C CA 0.353 59.472 59.018 0.168 0.000 1.597 554 C CB -0.705 27.147 27.740 0.187 0.000 2.148 554 C HN 0.979 nan 8.230 nan 0.000 0.472 555 T N -0.235 114.352 114.554 0.055 0.000 3.038 555 T HA 0.088 4.438 4.350 0.000 0.000 0.244 555 T C 0.477 175.175 174.700 -0.004 0.000 1.016 555 T CA 0.156 62.269 62.100 0.021 0.000 1.098 555 T CB -0.038 68.855 68.868 0.041 0.000 0.954 555 T HN 0.675 nan 8.240 nan 0.000 0.469 556 Q N 2.321 122.125 119.800 0.006 0.000 2.313 556 Q HA 0.237 4.578 4.340 0.000 0.000 0.266 556 Q C -0.806 175.177 176.000 -0.027 0.000 0.989 556 Q CA -0.239 55.560 55.803 -0.006 0.000 0.890 556 Q CB 0.273 29.015 28.738 0.006 0.000 1.200 556 Q HN 0.317 nan 8.270 nan 0.000 0.396 557 D N 2.131 122.513 120.400 -0.030 0.000 3.142 557 D HA -0.170 4.470 4.640 0.000 0.000 0.221 557 D C 0.087 176.349 176.300 -0.063 0.000 1.193 557 D CA 1.678 55.655 54.000 -0.039 0.000 0.900 557 D CB -0.936 39.846 40.800 -0.030 0.000 0.886 557 D HN 0.925 nan 8.370 nan 0.000 0.399 558 G N 0.503 109.255 108.800 -0.080 0.000 2.369 558 G HA2 0.254 4.214 3.960 0.000 0.000 0.295 558 G HA3 0.254 4.214 3.960 0.000 0.000 0.295 558 G C -2.944 171.856 174.900 -0.167 0.000 1.298 558 G CA -0.741 44.283 45.100 -0.126 0.000 0.940 558 G HN 0.181 nan 8.290 nan 0.000 0.536 559 P HA 0.430 nan 4.420 nan 0.000 0.271 559 P C -0.088 177.007 177.300 -0.342 0.000 1.216 559 P CA -0.379 62.569 63.100 -0.253 0.000 0.771 559 P CB 1.362 32.918 31.700 -0.239 0.000 0.864 560 L N 4.921 126.074 121.223 -0.116 0.000 2.540 560 L HA 0.079 4.419 4.340 0.000 0.000 0.276 560 L C -0.963 176.007 176.870 0.166 0.000 1.212 560 L CA 0.526 55.357 54.840 -0.014 0.000 0.893 560 L CB -0.929 41.148 42.059 0.029 0.000 1.138 560 L HN 0.229 nan 8.230 nan 0.000 0.491 561 Y N 4.682 125.003 120.300 0.035 0.000 2.329 561 Y HA 0.433 4.983 4.550 0.000 0.000 0.328 561 Y C -0.424 175.495 175.900 0.033 0.000 0.992 561 Y CA -1.263 56.859 58.100 0.038 0.000 1.151 561 Y CB 1.918 40.414 38.460 0.060 0.000 1.150 561 Y HN 0.275 nan 8.280 nan 0.000 0.450 562 V N 6.314 126.317 119.914 0.149 0.000 2.333 562 V HA 0.359 4.480 4.120 0.000 0.000 0.274 562 V C 0.147 176.255 176.094 0.024 0.000 1.028 562 V CA -0.612 61.727 62.300 0.064 0.000 0.851 562 V CB 0.878 32.718 31.823 0.028 0.000 1.000 562 V HN 0.524 nan 8.190 nan 0.000 0.456 563 I N 6.775 127.355 120.570 0.017 0.000 2.301 563 I HA 0.436 4.606 4.170 0.000 0.000 0.292 563 I C 0.139 176.241 176.117 -0.024 0.000 1.046 563 I CA -0.209 61.074 61.300 -0.027 0.000 1.282 563 I CB 1.152 39.106 38.000 -0.077 0.000 1.409 563 I HN 0.542 nan 8.210 nan 0.000 0.484 564 V N 2.833 122.739 119.914 -0.014 0.000 3.158 564 V HA 0.593 4.713 4.120 0.000 0.000 0.315 564 V C -0.211 175.897 176.094 0.023 0.000 1.148 564 V CA -0.939 61.365 62.300 0.006 0.000 1.042 564 V CB 1.797 33.633 31.823 0.022 0.000 1.101 564 V HN 0.798 nan 8.190 nan 0.000 0.448 565 E N 0.950 121.173 120.200 0.038 0.000 2.383 565 E HA 0.228 4.578 4.350 0.000 0.000 0.264 565 E C -1.161 175.499 176.600 0.099 0.000 1.050 565 E CA -0.508 55.926 56.400 0.058 0.000 0.896 565 E CB 0.812 30.536 29.700 0.040 0.000 0.982 565 E HN 0.773 nan 8.360 nan 0.000 0.424 566 Y N 1.968 122.253 120.300 -0.026 0.000 2.359 566 Y HA 0.351 4.901 4.550 0.000 0.000 0.330 566 Y C -0.652 175.233 175.900 -0.027 0.000 1.143 566 Y CA -0.778 57.306 58.100 -0.027 0.000 1.318 566 Y CB 1.039 39.483 38.460 -0.028 0.000 1.234 566 Y HN 0.626 nan 8.280 nan 0.000 0.522 567 A N 4.482 126.965 122.820 -0.562 0.000 2.536 567 A HA 0.401 4.721 4.320 0.000 0.000 0.329 567 A C 0.823 177.923 177.584 -0.807 0.000 1.321 567 A CA -0.025 51.691 52.037 -0.536 0.000 0.804 567 A CB -0.226 18.617 19.000 -0.262 0.000 1.126 567 A HN 0.936 nan 8.150 nan 0.000 0.480 568 S N 2.060 117.195 115.700 -0.942 0.000 2.400 568 S HA -0.168 4.302 4.470 0.000 0.000 0.232 568 S C 1.447 175.898 174.600 -0.249 0.000 1.025 568 S CA 1.304 59.131 58.200 -0.621 0.000 0.993 568 S CB -0.159 62.866 63.200 -0.292 0.000 0.808 568 S HN 0.590 nan 8.310 nan 0.000 0.478 569 K N 1.551 121.819 120.400 -0.220 0.000 2.365 569 K HA 0.274 4.595 4.320 0.000 0.000 0.197 569 K C 1.448 178.003 176.600 -0.075 0.000 1.042 569 K CA 0.708 56.927 56.287 -0.114 0.000 0.987 569 K CB -0.467 31.928 32.500 -0.176 0.000 0.779 569 K HN 0.599 nan 8.250 nan 0.000 0.484 570 G N 1.921 110.648 108.800 -0.122 0.000 2.548 570 G HA2 -0.249 3.711 3.960 0.000 0.000 0.208 570 G HA3 -0.249 3.711 3.960 0.000 0.000 0.208 570 G C -0.779 174.076 174.900 -0.075 0.000 1.308 570 G CA -0.360 44.702 45.100 -0.064 0.000 0.924 570 G HN 0.453 nan 8.290 nan 0.000 0.540 571 N N -0.369 118.314 118.700 -0.028 0.000 2.515 571 N HA 0.499 5.239 4.740 0.000 0.000 0.279 571 N C 1.386 176.904 175.510 0.015 0.000 1.164 571 N CA -0.133 52.900 53.050 -0.028 0.000 0.982 571 N CB 1.538 40.014 38.487 -0.018 0.000 1.170 571 N HN 0.937 nan 8.380 nan 0.000 0.474 572 L N 1.167 122.386 121.223 -0.006 0.000 2.081 572 L HA -0.179 4.161 4.340 0.000 0.000 0.212 572 L C 2.471 179.418 176.870 0.128 0.000 1.080 572 L CA 1.758 56.634 54.840 0.060 0.000 0.754 572 L CB -0.739 41.326 42.059 0.011 0.000 0.893 572 L HN 0.826 nan 8.230 nan 0.000 0.433 573 R N -0.340 120.209 120.500 0.081 0.000 2.075 573 R HA -0.196 4.144 4.340 0.000 0.000 0.230 573 R C 2.194 178.542 176.300 0.079 0.000 1.140 573 R CA 2.157 58.307 56.100 0.084 0.000 0.928 573 R CB -0.377 29.971 30.300 0.080 0.000 0.834 573 R HN 0.521 nan 8.270 nan 0.000 0.429 574 E N -0.708 119.538 120.200 0.076 0.000 2.153 574 E HA -0.249 4.101 4.350 0.000 0.000 0.194 574 E C 1.769 178.417 176.600 0.079 0.000 0.988 574 E CA 1.370 57.808 56.400 0.063 0.000 0.811 574 E CB -0.281 29.452 29.700 0.055 0.000 0.746 574 E HN 0.418 nan 8.360 nan 0.000 0.466 575 Y N 1.617 121.905 120.300 -0.021 0.000 2.070 575 Y HA -0.257 4.293 4.550 0.000 0.000 0.280 575 Y C 1.933 177.815 175.900 -0.030 0.000 1.148 575 Y CA 1.607 59.690 58.100 -0.029 0.000 1.125 575 Y CB -0.420 38.017 38.460 -0.039 0.000 0.975 575 Y HN -0.071 nan 8.280 nan 0.000 0.492 576 L N 0.035 121.218 121.223 -0.067 0.000 2.012 576 L HA -0.262 4.079 4.340 0.000 0.000 0.210 576 L C 2.619 179.397 176.870 -0.153 0.000 1.073 576 L CA 1.837 56.569 54.840 -0.179 0.000 0.748 576 L CB -0.604 41.428 42.059 -0.045 0.000 0.891 576 L HN 0.180 nan 8.230 nan 0.000 0.431 577 R N -0.232 120.226 120.500 -0.070 0.000 2.200 577 R HA -0.140 4.201 4.340 0.000 0.000 0.234 577 R C 2.309 178.566 176.300 -0.071 0.000 1.127 577 R CA 0.978 57.046 56.100 -0.052 0.000 0.989 577 R CB -0.400 29.895 30.300 -0.010 0.000 0.869 577 R HN 0.401 nan 8.270 nan 0.000 0.459 578 A N 2.155 124.913 122.820 -0.103 0.000 1.841 578 A HA -0.119 4.201 4.320 0.000 0.000 0.214 578 A C 1.263 178.775 177.584 -0.121 0.000 1.195 578 A CA 0.941 52.918 52.037 -0.101 0.000 0.611 578 A CB -0.158 18.777 19.000 -0.109 0.000 0.835 578 A HN 0.186 nan 8.150 nan 0.000 0.443 579 R N 1.272 121.658 120.500 -0.190 0.000 3.657 579 R HA 0.248 4.588 4.340 0.000 0.000 0.220 579 R C -0.520 175.706 176.300 -0.125 0.000 1.548 579 R CA -0.250 55.754 56.100 -0.161 0.000 1.465 579 R CB -0.634 29.539 30.300 -0.213 0.000 1.330 579 R HN 0.725 nan 8.270 nan 0.000 0.707 597 Q N 0.019 119.798 119.800 -0.034 0.000 2.841 597 Q HA 0.800 5.140 4.340 0.000 0.000 0.198 597 Q C 0.695 176.668 176.000 -0.045 0.000 1.135 597 Q CA 0.926 56.703 55.803 -0.043 0.000 1.167 597 Q CB 0.264 nan 28.738 nan 0.000 1.288 597 Q HN 1.477 nan 8.270 nan 0.000 0.670 598 M N -0.060 119.513 119.600 -0.046 0.000 2.644 598 M HA 0.647 5.127 4.480 0.000 0.000 0.304 598 M C -0.359 175.944 176.300 0.004 0.000 1.215 598 M CA -0.293 54.984 55.300 -0.037 0.000 0.871 598 M CB 2.704 35.254 32.600 -0.083 0.000 1.740 598 M HN 0.960 nan 8.290 nan 0.000 0.464 599 T N -0.800 113.769 114.554 0.026 0.000 2.942 599 T HA 0.397 4.747 4.350 0.000 0.000 0.289 599 T C 0.316 175.088 174.700 0.121 0.000 1.044 599 T CA -0.706 61.441 62.100 0.078 0.000 1.023 599 T CB 1.015 69.929 68.868 0.077 0.000 1.123 599 T HN 0.653 nan 8.240 nan 0.000 0.512 600 F N 1.529 121.501 119.950 0.036 0.000 2.171 600 F HA 0.063 4.590 4.527 0.000 0.000 0.300 600 F C 2.318 178.171 175.800 0.089 0.000 1.090 600 F CA 1.617 59.666 58.000 0.081 0.000 1.293 600 F CB -0.227 38.819 39.000 0.075 0.000 1.013 600 F HN 0.656 nan 8.300 nan 0.000 0.486 601 K N 0.921 121.404 120.400 0.138 0.000 2.113 601 K HA -0.205 4.115 4.320 0.000 0.000 0.208 601 K C 1.620 178.193 176.600 -0.045 0.000 1.047 601 K CA 2.216 58.527 56.287 0.041 0.000 0.928 601 K CB -0.675 31.873 32.500 0.080 0.000 0.716 601 K HN 0.281 nan 8.250 nan 0.000 0.446 602 D N 0.281 120.664 120.400 -0.028 0.000 2.097 602 D HA -0.144 4.496 4.640 0.000 0.000 0.197 602 D C 1.962 178.205 176.300 -0.093 0.000 0.984 602 D CA 1.279 55.261 54.000 -0.031 0.000 0.826 602 D CB -0.241 40.559 40.800 -0.001 0.000 0.973 602 D HN 0.220 nan 8.370 nan 0.000 0.460 603 L N 0.635 121.748 121.223 -0.184 0.000 2.042 603 L HA -0.159 4.181 4.340 0.000 0.000 0.210 603 L C 2.539 179.223 176.870 -0.311 0.000 1.076 603 L CA 0.828 55.464 54.840 -0.341 0.000 0.749 603 L CB -0.607 41.157 42.059 -0.491 0.000 0.893 603 L HN -0.033 nan 8.230 nan 0.000 0.432 604 V N -1.190 118.574 119.914 -0.250 0.000 2.427 604 V HA -0.229 3.892 4.120 0.000 0.000 0.248 604 V C 2.667 178.773 176.094 0.020 0.000 1.051 604 V CA 1.847 64.100 62.300 -0.078 0.000 1.048 604 V CB -0.167 31.570 31.823 -0.144 0.000 0.666 604 V HN 0.421 nan 8.190 nan 0.000 0.456 605 S N -1.019 114.679 115.700 -0.003 0.000 2.387 605 S HA -0.231 4.240 4.470 0.000 0.000 0.226 605 S C 2.136 176.798 174.600 0.103 0.000 1.026 605 S CA 1.706 59.952 58.200 0.077 0.000 0.972 605 S CB -0.570 62.655 63.200 0.041 0.000 0.814 605 S HN 0.723 nan 8.310 nan 0.000 0.477 606 C N 1.231 120.542 119.300 0.017 0.000 2.432 606 C HA -0.044 4.416 4.460 0.000 0.000 0.277 606 C C 2.751 177.754 174.990 0.020 0.000 1.249 606 C CA 1.824 60.840 59.018 -0.004 0.000 1.725 606 C CB -1.793 25.910 27.740 -0.061 0.000 2.028 606 C HN 0.654 nan 8.230 nan 0.000 0.477 607 T N -0.685 113.879 114.554 0.017 0.000 2.821 607 T HA -0.134 4.216 4.350 0.000 0.000 0.267 607 T C 1.489 176.347 174.700 0.264 0.000 1.046 607 T CA 1.816 63.979 62.100 0.105 0.000 1.139 607 T CB -0.566 68.365 68.868 0.104 0.000 0.871 607 T HN 0.743 nan 8.240 nan 0.000 0.454 608 Y N 2.032 122.400 120.300 0.115 0.000 2.181 608 Y HA -0.142 4.409 4.550 0.001 0.000 0.288 608 Y C 2.468 178.426 175.900 0.097 0.000 1.146 608 Y CA 1.207 59.374 58.100 0.112 0.000 1.164 608 Y CB -0.436 38.065 38.460 0.067 0.000 0.982 608 Y HN 0.235 nan 8.280 nan 0.000 0.515 609 Q N -0.067 119.721 119.800 -0.021 0.000 2.050 609 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 609 Q C 2.329 178.280 176.000 -0.082 0.000 0.980 609 Q CA 2.127 57.873 55.803 -0.095 0.000 0.840 609 Q CB -0.358 28.383 28.738 0.005 0.000 0.898 609 Q HN 0.501 nan 8.270 nan 0.000 0.424 610 L N 0.177 121.418 121.223 0.029 0.000 2.079 610 L HA -0.195 4.146 4.340 0.000 0.000 0.210 610 L C 2.511 179.409 176.870 0.046 0.000 1.081 610 L CA 0.983 55.884 54.840 0.102 0.000 0.752 610 L CB -0.641 41.562 42.059 0.241 0.000 0.896 610 L HN 0.224 nan 8.230 nan 0.000 0.433 611 A N -0.214 122.626 122.820 0.033 0.000 1.969 611 A HA -0.165 4.155 4.320 0.000 0.000 0.218 611 A C 2.424 179.825 177.584 -0.306 0.000 1.169 611 A CA 1.216 53.085 52.037 -0.280 0.000 0.635 611 A CB -0.388 18.548 19.000 -0.108 0.000 0.810 611 A HN 0.303 nan 8.150 nan 0.000 0.445 612 R N -0.994 119.321 120.500 -0.309 0.000 2.073 612 R HA -0.071 4.269 4.340 0.000 0.000 0.229 612 R C 2.452 178.592 176.300 -0.267 0.000 1.120 612 R CA 1.055 56.989 56.100 -0.276 0.000 0.967 612 R CB -0.599 29.517 30.300 -0.307 0.000 0.862 612 R HN 0.527 nan 8.270 nan 0.000 0.436 613 G N 1.068 109.706 108.800 -0.270 0.000 2.421 613 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 613 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 613 G C 1.386 176.081 174.900 -0.342 0.000 1.171 613 G CA 0.511 45.401 45.100 -0.351 0.000 0.775 613 G HN 0.080 nan 8.290 nan 0.000 0.543 614 M N 0.576 119.906 119.600 -0.450 0.000 2.279 614 M HA 0.021 4.501 4.480 0.000 0.000 0.264 614 M C 2.185 177.996 176.300 -0.815 0.000 1.062 614 M CA 0.816 55.638 55.300 -0.796 0.000 1.099 614 M CB -0.874 30.864 32.600 -1.436 0.000 1.394 614 M HN 0.463 nan 8.290 nan 0.000 0.426 615 E N -0.665 119.239 120.200 -0.493 0.000 2.072 615 E HA -0.223 4.127 4.350 0.000 0.000 0.190 615 E C 2.053 178.566 176.600 -0.145 0.000 0.982 615 E CA 0.950 57.227 56.400 -0.206 0.000 0.803 615 E CB -0.146 29.511 29.700 -0.072 0.000 0.755 615 E HN 0.525 nan 8.360 nan 0.000 0.453 616 Y N 0.664 120.798 120.300 -0.277 0.000 2.145 616 Y HA -0.249 4.302 4.550 0.001 0.000 0.286 616 Y C 2.072 177.869 175.900 -0.172 0.000 1.145 616 Y CA 1.230 59.199 58.100 -0.220 0.000 1.148 616 Y CB -0.167 38.057 38.460 -0.393 0.000 0.981 616 Y HN 0.067 nan 8.280 nan 0.000 0.507 617 L N 0.638 121.741 121.223 -0.201 0.000 2.013 617 L HA -0.280 4.060 4.340 0.000 0.000 0.212 617 L C 2.708 179.481 176.870 -0.162 0.000 1.073 617 L CA 2.191 56.935 54.840 -0.160 0.000 0.753 617 L CB -1.540 40.497 42.059 -0.037 0.000 0.890 617 L HN 0.401 nan 8.230 nan 0.000 0.432 618 A N -1.224 121.484 122.820 -0.187 0.000 1.972 618 A HA -0.195 4.126 4.320 0.000 0.000 0.219 618 A C 2.459 179.868 177.584 -0.291 0.000 1.169 618 A CA 1.849 53.723 52.037 -0.271 0.000 0.635 618 A CB -0.802 18.034 19.000 -0.275 0.000 0.810 618 A HN 0.573 nan 8.150 nan 0.000 0.446 619 S N -1.096 114.456 115.700 -0.247 0.000 2.428 619 S HA -0.152 4.318 4.470 0.000 0.000 0.230 619 S C 1.752 176.228 174.600 -0.207 0.000 1.014 619 S CA 1.338 59.416 58.200 -0.202 0.000 0.957 619 S CB -0.267 62.827 63.200 -0.176 0.000 0.784 619 S HN 0.474 nan 8.310 nan 0.000 0.499 620 Q N 1.173 120.796 119.800 -0.295 0.000 2.444 620 Q HA 0.192 4.532 4.340 0.000 0.000 0.206 620 Q C -0.261 175.694 176.000 -0.074 0.000 0.948 620 Q CA 0.220 55.882 55.803 -0.235 0.000 0.946 620 Q CB -0.347 28.175 28.738 -0.360 0.000 1.027 620 Q HN 0.258 nan 8.270 nan 0.000 0.513 621 K N -1.336 119.067 120.400 0.006 0.000 3.117 621 K HA -0.192 4.128 4.320 0.000 0.000 0.269 621 K C -0.947 175.770 176.600 0.195 0.000 1.098 621 K CA 0.828 57.215 56.287 0.167 0.000 0.785 621 K CB -2.850 29.715 32.500 0.108 0.000 1.242 621 K HN 0.390 nan 8.250 nan 0.000 0.491 622 C N 1.044 120.465 119.300 0.201 0.000 2.379 622 C HA 0.763 5.224 4.460 0.000 0.000 0.323 622 C C 0.515 175.662 174.990 0.261 0.000 1.262 622 C CA -1.170 57.950 59.018 0.171 0.000 1.581 622 C CB 0.156 27.951 27.740 0.092 0.000 2.221 622 C HN 0.382 nan 8.230 nan 0.000 0.497 623 I N 4.760 125.449 120.570 0.197 0.000 2.339 623 I HA 0.353 4.523 4.170 0.000 0.000 0.290 623 I C 1.140 177.354 176.117 0.160 0.000 0.994 623 I CA -0.347 61.092 61.300 0.232 0.000 1.191 623 I CB 0.925 39.036 38.000 0.184 0.000 1.343 623 I HN 0.805 nan 8.210 nan 0.000 0.458 624 H N 7.017 126.164 119.070 0.128 0.000 2.363 624 H HA 0.001 4.557 4.556 0.000 0.000 0.301 624 H C 0.966 176.244 175.328 -0.083 0.000 1.074 624 H CA 1.939 58.013 56.048 0.044 0.000 1.354 624 H CB 0.383 30.172 29.762 0.045 0.000 1.397 624 H HN 0.822 nan 8.280 nan 0.000 0.516 625 R N -0.683 119.860 120.500 0.073 0.000 3.977 625 R HA -0.191 4.149 4.340 0.000 0.000 0.428 625 R C -0.336 176.007 176.300 0.072 0.000 1.079 625 R CA 1.258 57.244 56.100 -0.191 0.000 1.269 625 R CB -1.389 28.571 30.300 -0.566 0.000 1.856 625 R HN 0.338 nan 8.270 nan 0.000 0.551 626 D N -0.143 120.441 120.400 0.306 0.000 2.914 626 D HA 0.119 4.759 4.640 0.000 0.000 0.349 626 D C -1.017 175.369 176.300 0.143 0.000 1.540 626 D CA -0.435 53.670 54.000 0.175 0.000 0.778 626 D CB 0.361 41.164 40.800 0.006 0.000 1.213 626 D HN 0.045 nan 8.370 nan 0.000 0.451 627 L N 1.632 122.903 121.223 0.080 0.000 2.477 627 L HA 0.613 4.954 4.340 0.000 0.000 0.272 627 L C -0.340 176.504 176.870 -0.043 0.000 1.157 627 L CA 0.398 55.154 54.840 -0.141 0.000 0.889 627 L CB 0.290 42.337 42.059 -0.021 0.000 1.158 627 L HN 0.198 nan 8.230 nan 0.000 0.473 628 A N 3.902 126.639 122.820 -0.138 0.000 2.586 628 A HA 0.727 5.047 4.320 0.000 0.000 0.290 628 A C 0.437 177.990 177.584 -0.051 0.000 1.086 628 A CA -0.130 51.815 52.037 -0.153 0.000 0.665 628 A CB 0.312 18.885 19.000 -0.711 0.000 1.279 628 A HN 0.959 nan 8.150 nan 0.000 0.423 629 A N 0.314 123.172 122.820 0.063 0.000 1.930 629 A HA -0.098 4.222 4.320 0.000 0.000 0.217 629 A C 1.953 179.532 177.584 -0.008 0.000 1.175 629 A CA 1.943 54.010 52.037 0.051 0.000 0.627 629 A CB -0.625 18.450 19.000 0.125 0.000 0.815 629 A HN 1.057 nan 8.150 nan 0.000 0.443 630 R N -0.102 120.371 120.500 -0.045 0.000 2.193 630 R HA -0.035 4.305 4.340 0.000 0.000 0.229 630 R C 0.684 176.933 176.300 -0.086 0.000 1.110 630 R CA 1.722 57.784 56.100 -0.063 0.000 0.988 630 R CB -0.698 29.544 30.300 -0.096 0.000 0.871 630 R HN 0.604 nan 8.270 nan 0.000 0.458 631 N N 0.489 119.120 118.700 -0.115 0.000 2.276 631 N HA 0.118 4.859 4.740 0.000 0.000 0.212 631 N C -1.211 174.235 175.510 -0.106 0.000 1.127 631 N CA -0.353 52.629 53.050 -0.113 0.000 0.834 631 N CB 1.168 39.582 38.487 -0.122 0.000 1.014 631 N HN -0.066 nan 8.380 nan 0.000 0.491 632 V N 1.981 121.845 119.914 -0.084 0.000 2.487 632 V HA 0.393 4.513 4.120 0.000 0.000 0.298 632 V C -0.262 175.783 176.094 -0.081 0.000 1.028 632 V CA -0.693 61.560 62.300 -0.079 0.000 0.860 632 V CB 2.032 33.816 31.823 -0.066 0.000 0.991 632 V HN 0.114 nan 8.190 nan 0.000 0.427 633 L N 4.619 125.788 121.223 -0.090 0.000 2.334 633 L HA 0.753 5.094 4.340 0.000 0.000 0.272 633 L C -0.458 176.311 176.870 -0.168 0.000 1.020 633 L CA -0.992 53.777 54.840 -0.119 0.000 0.812 633 L CB 2.104 44.103 42.059 -0.101 0.000 1.264 633 L HN 0.466 nan 8.230 nan 0.000 0.439 634 V N 1.142 120.909 119.914 -0.246 0.000 2.487 634 V HA 0.494 4.614 4.120 0.000 0.000 0.298 634 V C 0.275 176.199 176.094 -0.284 0.000 1.028 634 V CA -0.142 61.968 62.300 -0.318 0.000 0.860 634 V CB 1.911 33.374 31.823 -0.599 0.000 0.991 634 V HN 0.964 nan 8.190 nan 0.000 0.427 635 T N 3.068 117.488 114.554 -0.224 0.000 2.833 635 T HA 0.470 4.820 4.350 0.000 0.000 0.312 635 T C 0.267 174.865 174.700 -0.170 0.000 1.085 635 T CA -0.165 61.811 62.100 -0.206 0.000 0.955 635 T CB 0.649 69.430 68.868 -0.146 0.000 1.353 635 T HN 0.794 nan 8.240 nan 0.000 0.544 636 E N 1.142 121.266 120.200 -0.125 0.000 2.373 636 E HA 0.159 4.510 4.350 0.000 0.000 0.263 636 E C 1.076 177.642 176.600 -0.057 0.000 1.073 636 E CA 0.790 57.147 56.400 -0.072 0.000 0.894 636 E CB 0.078 29.755 29.700 -0.039 0.000 1.008 636 E HN 0.896 nan 8.360 nan 0.000 0.420 637 N N 3.622 122.302 118.700 -0.033 0.000 2.936 637 N HA -0.351 4.389 4.740 0.000 0.000 0.236 637 N C -1.115 174.375 175.510 -0.032 0.000 0.930 637 N CA 1.115 54.152 53.050 -0.022 0.000 0.966 637 N CB -1.586 36.890 38.487 -0.019 0.000 1.090 637 N HN 0.726 nan 8.380 nan 0.000 0.592 638 N N -0.952 117.707 118.700 -0.067 0.000 2.699 638 N HA -0.129 4.611 4.740 0.000 0.000 0.257 638 N C -0.877 174.575 175.510 -0.097 0.000 1.077 638 N CA 1.081 54.067 53.050 -0.106 0.000 0.702 638 N CB -1.424 37.038 38.487 -0.042 0.000 0.886 638 N HN 0.310 nan 8.380 nan 0.000 0.549 639 V N 1.919 121.770 119.914 -0.105 0.000 2.394 639 V HA 0.342 4.462 4.120 0.000 0.000 0.282 639 V C 0.835 176.870 176.094 -0.100 0.000 1.031 639 V CA -0.542 61.712 62.300 -0.077 0.000 0.881 639 V CB 1.651 33.439 31.823 -0.059 0.000 0.982 639 V HN 0.195 nan 8.190 nan 0.000 0.451 640 M N 5.029 124.584 119.600 -0.075 0.000 2.162 640 M HA 0.432 4.912 4.480 0.000 0.000 0.356 640 M C -0.299 175.975 176.300 -0.044 0.000 1.303 640 M CA 0.038 55.292 55.300 -0.077 0.000 1.116 640 M CB 0.008 32.577 32.600 -0.051 0.000 1.632 640 M HN 0.507 nan 8.290 nan 0.000 0.469 641 K N 3.409 123.779 120.400 -0.051 0.000 2.507 641 K HA 0.592 4.912 4.320 0.000 0.000 0.252 641 K C -0.836 175.758 176.600 -0.010 0.000 0.943 641 K CA -0.436 55.844 56.287 -0.011 0.000 0.808 641 K CB 2.215 34.711 32.500 -0.006 0.000 1.142 641 K HN 0.590 nan 8.250 nan 0.000 0.426 642 I N 3.060 123.639 120.570 0.016 0.000 2.533 642 I HA 0.177 4.347 4.170 0.000 0.000 0.284 642 I C 0.393 176.512 176.117 0.004 0.000 1.109 642 I CA 0.214 61.496 61.300 -0.031 0.000 1.412 642 I CB 0.953 38.932 38.000 -0.035 0.000 1.396 642 I HN 0.693 nan 8.210 nan 0.000 0.543 643 A N 4.192 126.941 122.820 -0.119 0.000 2.470 643 A HA 0.643 4.963 4.320 0.000 0.000 0.271 643 A C -0.838 176.523 177.584 -0.371 0.000 1.269 643 A CA -0.561 51.390 52.037 -0.143 0.000 0.828 643 A CB 0.746 19.722 19.000 -0.039 0.000 1.374 643 A HN 0.727 nan 8.150 nan 0.000 0.454 644 D N -1.148 119.095 120.400 -0.262 0.000 3.357 644 D HA -0.142 4.498 4.640 0.000 0.000 0.238 644 D C -0.583 175.397 176.300 -0.532 0.000 1.126 644 D CA 0.969 54.813 54.000 -0.262 0.000 0.984 644 D CB -1.471 39.227 40.800 -0.170 0.000 0.925 644 D HN 0.421 nan 8.370 nan 0.000 0.414 645 F N -0.137 119.716 119.950 -0.162 0.000 2.663 645 F HA 0.297 4.824 4.527 0.000 0.000 0.299 645 F C 2.284 177.954 175.800 -0.217 0.000 1.143 645 F CA 0.065 57.911 58.000 -0.256 0.000 1.387 645 F CB 0.438 39.343 39.000 -0.159 0.000 1.019 645 F HN 0.352 nan 8.300 nan 0.000 0.523 646 G N 0.142 108.882 108.800 -0.100 0.000 2.432 646 G HA2 -0.152 3.809 3.960 0.000 0.000 0.219 646 G HA3 -0.152 3.809 3.960 0.000 0.000 0.219 646 G C 1.452 176.281 174.900 -0.119 0.000 1.135 646 G CA 0.597 45.646 45.100 -0.085 0.000 0.767 646 G HN 0.418 nan 8.290 nan 0.000 0.550 647 L N 0.309 121.420 121.223 -0.187 0.000 2.616 647 L HA 0.394 4.734 4.340 0.000 0.000 0.229 647 L C 1.775 178.512 176.870 -0.222 0.000 1.110 647 L CA -0.381 54.339 54.840 -0.199 0.000 0.884 647 L CB 0.062 41.998 42.059 -0.206 0.000 1.115 647 L HN 0.203 nan 8.230 nan 0.000 0.481 648 A N 1.081 123.777 122.820 -0.207 0.000 2.409 648 A HA 0.421 4.741 4.320 0.000 0.000 0.246 648 A C 0.255 177.787 177.584 -0.086 0.000 1.099 648 A CA 0.364 52.324 52.037 -0.128 0.000 0.789 648 A CB 0.302 19.314 19.000 0.022 0.000 1.053 648 A HN 0.332 nan 8.150 nan 0.000 0.503 649 R N -0.567 119.912 120.500 -0.035 0.000 2.774 649 R HA 0.340 4.680 4.340 0.000 0.000 0.272 649 R C -1.812 174.538 176.300 0.082 0.000 1.000 649 R CA -0.883 55.221 56.100 0.007 0.000 0.906 649 R CB 1.664 31.945 30.300 -0.032 0.000 1.227 649 R HN 0.775 nan 8.270 nan 0.000 0.468 650 D N 2.102 122.575 120.400 0.123 0.000 2.359 650 D HA 0.167 4.807 4.640 0.000 0.000 0.230 650 D C 0.349 176.730 176.300 0.134 0.000 1.118 650 D CA -0.330 53.732 54.000 0.103 0.000 0.844 650 D CB 0.828 41.670 40.800 0.070 0.000 1.059 650 D HN 0.361 nan 8.370 nan 0.000 0.493 651 I N 3.611 124.245 120.570 0.106 0.000 3.904 651 I HA 0.059 4.230 4.170 0.000 0.000 0.333 651 I C 1.307 177.451 176.117 0.045 0.000 1.361 651 I CA -0.106 61.240 61.300 0.077 0.000 1.116 651 I CB -1.098 36.940 38.000 0.063 0.000 1.028 651 I HN 0.330 nan 8.210 nan 0.000 0.398 652 N N 2.273 120.995 118.700 0.038 0.000 2.037 652 N HA -0.227 4.513 4.740 0.000 0.000 0.196 652 N C 1.206 176.718 175.510 0.004 0.000 1.034 652 N CA 2.179 55.243 53.050 0.024 0.000 0.861 652 N CB -0.018 38.478 38.487 0.014 0.000 1.039 652 N HN 0.437 nan 8.380 nan 0.000 0.427 653 N N -1.693 116.994 118.700 -0.022 0.000 2.317 653 N HA 0.227 4.967 4.740 0.000 0.000 0.199 653 N C -0.868 174.596 175.510 -0.077 0.000 1.145 653 N CA 0.054 53.081 53.050 -0.038 0.000 0.882 653 N CB 1.356 39.821 38.487 -0.037 0.000 1.113 653 N HN 0.023 nan 8.380 nan 0.000 0.486 654 I N 1.381 121.871 120.570 -0.133 0.000 2.465 654 I HA 0.172 4.342 4.170 0.000 0.000 0.291 654 I C -0.292 175.661 176.117 -0.274 0.000 1.014 654 I CA -0.573 60.574 61.300 -0.256 0.000 1.093 654 I CB 1.849 39.584 38.000 -0.441 0.000 1.267 654 I HN 0.089 nan 8.210 nan 0.000 0.431 655 D N 4.157 124.450 120.400 -0.178 0.000 2.407 655 D HA -0.021 4.619 4.640 0.000 0.000 0.208 655 D C 0.235 176.631 176.300 0.161 0.000 1.083 655 D CA -0.134 53.868 54.000 0.003 0.000 0.844 655 D CB -0.059 40.775 40.800 0.057 0.000 0.967 655 D HN 0.485 nan 8.370 nan 0.000 0.506 656 Y N -0.953 119.394 120.300 0.078 0.000 3.929 656 Y HA -0.296 4.255 4.550 0.000 0.000 0.225 656 Y C -0.278 175.673 175.900 0.084 0.000 1.200 656 Y CA -0.186 57.953 58.100 0.065 0.000 1.791 656 Y CB -2.997 35.484 38.460 0.034 0.000 1.561 656 Y HN 0.192 nan 8.280 nan 0.000 0.657 657 Y N 2.873 123.236 120.300 0.105 0.000 2.802 657 Y HA 0.143 4.693 4.550 -0.000 0.000 0.333 657 Y C 1.052 176.995 175.900 0.073 0.000 1.244 657 Y CA 0.093 58.240 58.100 0.078 0.000 1.558 657 Y CB 0.296 38.781 38.460 0.040 0.000 1.233 657 Y HN 0.225 nan 8.280 nan 0.000 0.547 658 K N 3.410 123.489 120.400 -0.536 0.000 3.341 658 K HA -0.264 4.056 4.320 0.000 0.000 0.305 658 K C 0.502 177.005 176.600 -0.162 0.000 1.270 658 K CA 1.513 57.533 56.287 -0.444 0.000 0.897 658 K CB -1.335 30.795 32.500 -0.616 0.000 1.264 658 K HN 0.864 nan 8.250 nan 0.000 0.468 659 K N -0.220 120.153 120.400 -0.046 0.000 2.387 659 K HA 0.047 4.367 4.320 0.000 0.000 0.197 659 K C 0.251 176.851 176.600 0.001 0.000 1.127 659 K CA 0.778 57.078 56.287 0.022 0.000 0.950 659 K CB 0.538 33.122 32.500 0.139 0.000 1.017 659 K HN 0.269 nan 8.250 nan 0.000 0.519 660 T N 1.431 115.988 114.554 0.005 0.000 2.738 660 T HA 0.045 4.395 4.350 0.000 0.000 0.294 660 T C 1.010 175.690 174.700 -0.032 0.000 0.914 660 T CA -0.360 61.714 62.100 -0.044 0.000 1.052 660 T CB 0.998 69.851 68.868 -0.025 0.000 0.897 660 T HN 0.162 nan 8.240 nan 0.000 0.522 661 T N 0.035 114.560 114.554 -0.048 0.000 3.081 661 T HA 0.050 4.401 4.350 0.000 0.000 0.255 661 T C 0.829 175.505 174.700 -0.040 0.000 1.113 661 T CA -0.233 61.842 62.100 -0.042 0.000 1.082 661 T CB -0.783 68.059 68.868 -0.044 0.000 0.939 661 T HN 0.752 nan 8.240 nan 0.000 0.506 662 N N 1.083 119.756 118.700 -0.045 0.000 2.716 662 N HA -0.153 4.588 4.740 0.000 0.000 0.250 662 N C 0.880 176.372 175.510 -0.030 0.000 1.033 662 N CA 0.306 53.334 53.050 -0.037 0.000 0.727 662 N CB -1.252 37.243 38.487 0.013 0.000 0.950 662 N HN 0.627 nan 8.380 nan 0.000 0.541 663 G N -0.447 108.331 108.800 -0.036 0.000 2.744 663 G HA2 -0.145 3.815 3.960 0.000 0.000 0.211 663 G HA3 -0.145 3.815 3.960 0.000 0.000 0.211 663 G C 1.210 176.101 174.900 -0.015 0.000 1.143 663 G CA 0.078 45.165 45.100 -0.022 0.000 0.788 663 G HN 0.377 nan 8.290 nan 0.000 0.534 664 R N -0.507 119.975 120.500 -0.031 0.000 2.432 664 R HA 0.308 4.648 4.340 0.000 0.000 0.260 664 R C -0.108 176.173 176.300 -0.031 0.000 0.935 664 R CA -0.215 55.865 56.100 -0.033 0.000 1.080 664 R CB 0.294 30.562 30.300 -0.053 0.000 1.155 664 R HN 0.258 nan 8.270 nan 0.000 0.531 665 L N 3.072 124.288 121.223 -0.012 0.000 2.325 665 L HA 0.382 4.723 4.340 0.000 0.000 0.279 665 L C -1.968 174.934 176.870 0.053 0.000 1.054 665 L CA -2.203 52.644 54.840 0.011 0.000 0.804 665 L CB 0.906 42.989 42.059 0.040 0.000 1.200 665 L HN -0.225 nan 8.230 nan 0.000 0.436 666 P HA -0.020 nan 4.420 nan 0.000 0.271 666 P C 0.921 178.369 177.300 0.246 0.000 1.233 666 P CA -0.226 62.956 63.100 0.138 0.000 0.764 666 P CB 1.251 32.983 31.700 0.055 0.000 0.825 667 V N 2.825 122.833 119.914 0.158 0.000 2.392 667 V HA -0.263 3.857 4.120 0.000 0.000 0.249 667 V C 1.845 177.950 176.094 0.018 0.000 1.059 667 V CA 1.507 63.836 62.300 0.049 0.000 1.051 667 V CB -1.312 30.459 31.823 -0.086 0.000 0.658 667 V HN 0.381 nan 8.190 nan 0.000 0.455 668 K N -1.053 119.409 120.400 0.104 0.000 2.515 668 K HA -0.036 4.284 4.320 0.000 0.000 0.196 668 K C 1.587 178.132 176.600 -0.091 0.000 1.038 668 K CA 1.449 57.661 56.287 -0.125 0.000 0.967 668 K CB -0.161 32.155 32.500 -0.307 0.000 0.780 668 K HN 0.717 nan 8.250 nan 0.000 0.483 669 W N 0.044 121.419 121.300 0.125 0.000 3.008 669 W HA 0.261 4.921 4.660 0.000 0.000 0.355 669 W C 0.115 176.762 176.519 0.215 0.000 1.095 669 W CA -0.510 56.970 57.345 0.226 0.000 1.738 669 W CB 0.307 29.882 29.460 0.192 0.000 1.091 669 W HN -0.031 nan 8.180 nan 0.000 0.574 670 M N 0.709 120.433 119.600 0.207 0.000 2.249 670 M HA 0.388 4.868 4.480 0.000 0.000 0.351 670 M C 0.566 176.537 176.300 -0.549 0.000 1.180 670 M CA -0.112 55.163 55.300 -0.042 0.000 1.127 670 M CB 1.278 33.834 32.600 -0.074 0.000 1.546 670 M HN -0.251 nan 8.290 nan 0.000 0.461 671 A N 4.307 126.720 122.820 -0.678 0.000 2.351 671 A HA 0.397 4.717 4.320 0.000 0.000 0.257 671 A C -1.987 175.101 177.584 -0.827 0.000 1.087 671 A CA -1.423 49.904 52.037 -1.184 0.000 0.798 671 A CB -0.163 18.494 19.000 -0.572 0.000 1.033 671 A HN 0.608 nan 8.150 nan 0.000 0.488 672 P HA -0.187 nan 4.420 nan 0.000 0.216 672 P C 0.672 177.812 177.300 -0.267 0.000 1.153 672 P CA 1.797 64.632 63.100 -0.442 0.000 0.858 672 P CB 0.140 31.753 31.700 -0.146 0.000 0.789 673 E N -0.350 119.743 120.200 -0.179 0.000 2.204 673 E HA -0.083 4.268 4.350 0.000 0.000 0.194 673 E C 1.986 178.515 176.600 -0.119 0.000 0.989 673 E CA 1.279 57.636 56.400 -0.072 0.000 0.824 673 E CB -1.267 28.406 29.700 -0.045 0.000 0.756 673 E HN 0.203 nan 8.360 nan 0.000 0.477 674 A N 0.779 123.471 122.820 -0.213 0.000 1.897 674 A HA 0.002 4.323 4.320 0.000 0.000 0.215 674 A C 2.152 179.627 177.584 -0.182 0.000 1.181 674 A CA 0.797 52.759 52.037 -0.126 0.000 0.620 674 A CB -0.521 18.427 19.000 -0.086 0.000 0.821 674 A HN 0.218 nan 8.150 nan 0.000 0.443 675 L N -2.119 118.856 121.223 -0.413 0.000 2.156 675 L HA -0.059 4.282 4.340 0.000 0.000 0.208 675 L C 1.802 178.334 176.870 -0.563 0.000 1.095 675 L CA 1.090 55.568 54.840 -0.603 0.000 0.770 675 L CB -0.177 41.221 42.059 -1.101 0.000 0.914 675 L HN 0.470 nan 8.230 nan 0.000 0.439 676 F N -2.423 117.501 119.950 -0.045 0.000 2.711 676 F HA 0.112 4.639 4.527 0.000 0.000 0.296 676 F C 1.560 177.333 175.800 -0.046 0.000 1.096 676 F CA -0.377 57.594 58.000 -0.049 0.000 1.280 676 F CB -0.024 38.950 39.000 -0.044 0.000 1.060 676 F HN -0.071 nan 8.300 nan 0.000 0.608 677 D N 0.706 121.168 120.400 0.104 0.000 2.363 677 D HA 0.122 4.762 4.640 0.000 0.000 0.214 677 D C 0.242 176.536 176.300 -0.010 0.000 1.093 677 D CA 0.087 54.120 54.000 0.055 0.000 0.837 677 D CB 0.137 40.981 40.800 0.072 0.000 0.948 677 D HN 0.142 nan 8.370 nan 0.000 0.507 678 R N -0.059 120.429 120.500 -0.019 0.000 3.422 678 R HA -0.156 4.184 4.340 0.000 0.000 0.267 678 R C -0.252 176.029 176.300 -0.032 0.000 1.074 678 R CA 0.362 56.437 56.100 -0.041 0.000 0.718 678 R CB -2.305 27.945 30.300 -0.083 0.000 1.157 678 R HN 0.210 nan 8.270 nan 0.000 0.440 679 V N -4.409 115.521 119.914 0.027 0.000 3.159 679 V HA 0.846 4.967 4.120 0.000 0.000 0.308 679 V C -0.936 175.245 176.094 0.145 0.000 1.190 679 V CA -1.149 61.209 62.300 0.097 0.000 1.037 679 V CB 2.646 34.546 31.823 0.129 0.000 1.060 679 V HN 0.173 nan 8.190 nan 0.000 0.437 680 Y N 0.991 121.322 120.300 0.052 0.000 2.348 680 Y HA 0.645 5.196 4.550 0.000 0.000 0.321 680 Y C -0.190 175.731 175.900 0.036 0.000 1.163 680 Y CA 0.474 58.597 58.100 0.037 0.000 1.070 680 Y CB 1.948 40.419 38.460 0.019 0.000 1.250 680 Y HN 1.287 nan 8.280 nan 0.000 0.425 681 T N -0.339 114.201 114.554 -0.024 0.000 2.742 681 T HA 0.305 4.655 4.350 0.000 0.000 0.282 681 T C 0.549 175.260 174.700 0.017 0.000 1.025 681 T CA -0.592 61.505 62.100 -0.004 0.000 1.020 681 T CB 1.231 70.100 68.868 0.001 0.000 1.317 681 T HN 0.695 nan 8.240 nan 0.000 0.538 682 H N 0.136 119.311 119.070 0.175 0.000 2.421 682 H HA -0.023 4.533 4.556 0.001 0.000 0.298 682 H C 2.166 177.567 175.328 0.122 0.000 1.087 682 H CA 1.490 57.673 56.048 0.225 0.000 1.330 682 H CB 0.015 29.901 29.762 0.207 0.000 1.388 682 H HN 0.492 nan 8.280 nan 0.000 0.526 683 Q N 0.449 120.330 119.800 0.135 0.000 2.170 683 Q HA -0.053 4.287 4.340 0.000 0.000 0.203 683 Q C 2.366 178.388 176.000 0.036 0.000 0.976 683 Q CA 0.707 56.537 55.803 0.045 0.000 0.858 683 Q CB -0.167 28.598 28.738 0.044 0.000 0.907 683 Q HN 0.364 nan 8.270 nan 0.000 0.433 684 S N 1.345 116.987 115.700 -0.098 0.000 2.402 684 S HA -0.109 4.361 4.470 0.000 0.000 0.229 684 S C 1.350 175.946 174.600 -0.006 0.000 1.021 684 S CA 1.040 59.066 58.200 -0.291 0.000 0.974 684 S CB -0.078 62.451 63.200 -1.119 0.000 0.800 684 S HN 0.305 nan 8.310 nan 0.000 0.484 685 D N 1.271 121.790 120.400 0.200 0.000 2.178 685 D HA -0.065 4.575 4.640 0.000 0.000 0.202 685 D C 2.183 178.804 176.300 0.535 0.000 0.974 685 D CA 1.000 55.304 54.000 0.507 0.000 0.841 685 D CB -0.346 40.865 40.800 0.685 0.000 0.953 685 D HN 0.407 nan 8.370 nan 0.000 0.478 686 V N -1.205 118.851 119.914 0.236 0.000 2.515 686 V HA -0.117 4.003 4.120 0.000 0.000 0.250 686 V C 2.169 178.452 176.094 0.314 0.000 1.058 686 V CA 1.032 63.361 62.300 0.049 0.000 1.064 686 V CB -0.870 30.739 31.823 -0.356 0.000 0.675 686 V HN 0.261 nan 8.190 nan 0.000 0.461 687 W N 1.905 123.321 121.300 0.192 0.000 2.335 687 W HA -0.172 4.489 4.660 0.001 0.000 0.311 687 W C 2.442 179.219 176.519 0.430 0.000 1.213 687 W CA 2.543 60.081 57.345 0.321 0.000 1.274 687 W CB -0.791 28.812 29.460 0.238 0.000 1.148 687 W HN 0.431 nan 8.180 nan 0.000 0.498 688 S N 0.732 116.889 115.700 0.762 0.000 2.382 688 S HA -0.228 4.242 4.470 0.000 0.000 0.228 688 S C 1.575 176.519 174.600 0.572 0.000 1.027 688 S CA 1.550 60.166 58.200 0.693 0.000 0.991 688 S CB -1.045 62.522 63.200 0.612 0.000 0.823 688 S HN 0.307 nan 8.310 nan 0.000 0.469 689 F N 2.631 122.819 119.950 0.397 0.000 2.171 689 F HA -0.010 4.517 4.527 0.000 0.000 0.300 689 F C 2.281 178.219 175.800 0.231 0.000 1.090 689 F CA 1.149 59.338 58.000 0.315 0.000 1.293 689 F CB -0.937 38.288 39.000 0.375 0.000 1.013 689 F HN 0.223 nan 8.300 nan 0.000 0.486 690 G N -0.263 108.647 108.800 0.183 0.000 2.418 690 G HA2 -0.212 3.749 3.960 0.000 0.000 0.217 690 G HA3 -0.212 3.749 3.960 0.000 0.000 0.217 690 G C 1.704 176.751 174.900 0.246 0.000 1.158 690 G CA 1.198 46.239 45.100 -0.099 0.000 0.771 690 G HN 0.331 nan 8.290 nan 0.000 0.545 691 V N 0.656 120.851 119.914 0.468 0.000 2.515 691 V HA -0.088 4.033 4.120 0.000 0.000 0.250 691 V C 2.619 178.881 176.094 0.280 0.000 1.058 691 V CA 1.421 63.911 62.300 0.318 0.000 1.064 691 V CB -0.351 31.496 31.823 0.040 0.000 0.675 691 V HN 0.348 nan 8.190 nan 0.000 0.461 692 L N -0.450 120.911 121.223 0.231 0.000 2.093 692 L HA -0.115 4.225 4.340 0.000 0.000 0.208 692 L C 2.271 179.138 176.870 -0.006 0.000 1.085 692 L CA 1.923 56.846 54.840 0.138 0.000 0.755 692 L CB -0.481 41.577 42.059 -0.002 0.000 0.904 692 L HN 0.207 nan 8.230 nan 0.000 0.435 693 M N -2.285 117.236 119.600 -0.131 0.000 2.086 693 M HA -0.263 4.217 4.480 0.000 0.000 0.261 693 M C 2.203 178.621 176.300 0.197 0.000 1.067 693 M CA 2.302 57.570 55.300 -0.054 0.000 1.116 693 M CB -0.753 31.823 32.600 -0.041 0.000 1.348 693 M HN 0.490 nan 8.290 nan 0.000 0.407 694 W N 1.780 123.142 121.300 0.104 0.000 2.338 694 W HA -0.214 4.447 4.660 0.001 0.000 0.304 694 W C 2.069 178.639 176.519 0.086 0.000 1.212 694 W CA 1.810 59.248 57.345 0.155 0.000 1.264 694 W CB -0.105 29.458 29.460 0.172 0.000 1.142 694 W HN 0.219 nan 8.180 nan 0.000 0.512 695 E N -0.133 120.289 120.200 0.370 0.000 2.110 695 E HA -0.248 4.102 4.350 0.000 0.000 0.193 695 E C 2.022 178.608 176.600 -0.023 0.000 0.988 695 E CA 1.764 58.295 56.400 0.219 0.000 0.804 695 E CB -0.425 29.451 29.700 0.294 0.000 0.745 695 E HN 0.425 nan 8.360 nan 0.000 0.458 696 I N -0.077 120.425 120.570 -0.112 0.000 2.233 696 I HA -0.204 3.967 4.170 0.000 0.000 0.243 696 I C 1.647 177.503 176.117 -0.436 0.000 1.093 696 I CA 0.915 62.025 61.300 -0.316 0.000 1.380 696 I CB -0.134 37.566 38.000 -0.501 0.000 1.067 696 I HN 0.003 nan 8.210 nan 0.000 0.413 697 F N 0.758 120.621 119.950 -0.146 0.000 2.802 697 F HA -0.058 4.469 4.527 0.000 0.000 0.300 697 F C 2.225 177.860 175.800 -0.274 0.000 1.168 697 F CA 0.938 58.838 58.000 -0.166 0.000 1.433 697 F CB -0.731 38.199 39.000 -0.116 0.000 1.115 697 F HN 0.141 nan 8.300 nan 0.000 0.582 698 T N -3.576 110.804 114.554 -0.289 0.000 3.044 698 T HA 0.255 4.605 4.350 0.000 0.000 0.260 698 T C 0.582 175.149 174.700 -0.221 0.000 1.019 698 T CA -0.179 61.684 62.100 -0.395 0.000 0.921 698 T CB -0.418 67.947 68.868 -0.839 0.000 1.053 698 T HN 0.113 nan 8.240 nan 0.000 0.533 699 L N 1.203 122.327 121.223 -0.166 0.000 3.664 699 L HA -0.165 4.175 4.340 0.000 0.000 0.560 699 L C 1.104 177.931 176.870 -0.072 0.000 1.285 699 L CA 0.435 55.205 54.840 -0.115 0.000 0.864 699 L CB -2.262 39.738 42.059 -0.099 0.000 1.512 699 L HN 0.741 nan 8.230 nan 0.000 0.853 700 G N -0.367 108.410 108.800 -0.037 0.000 2.160 700 G HA2 -0.126 3.834 3.960 0.000 0.000 0.244 700 G HA3 -0.126 3.834 3.960 0.000 0.000 0.244 700 G C 0.588 175.528 174.900 0.067 0.000 1.022 700 G CA 0.224 45.346 45.100 0.035 0.000 0.741 700 G HN 1.167 nan 8.290 nan 0.000 0.508 701 G N -0.408 108.411 108.800 0.032 0.000 2.539 701 G HA2 0.524 4.484 3.960 0.000 0.000 0.258 701 G HA3 0.524 4.484 3.960 0.000 0.000 0.258 701 G C 0.309 175.421 174.900 0.354 0.000 1.202 701 G CA 0.494 45.652 45.100 0.096 0.000 0.851 701 G HN 0.807 nan 8.290 nan 0.000 0.556 702 S N 3.007 118.919 115.700 0.354 0.000 2.439 702 S HA 0.354 4.824 4.470 0.000 0.000 0.282 702 S C -1.973 172.752 174.600 0.208 0.000 1.170 702 S CA -0.799 57.578 58.200 0.294 0.000 1.054 702 S CB 1.442 64.757 63.200 0.191 0.000 0.956 702 S HN 0.548 nan 8.310 nan 0.000 0.490 703 P HA -0.032 nan 4.420 nan 0.000 0.265 703 P C -0.779 176.252 177.300 -0.449 0.000 1.187 703 P CA 0.170 62.822 63.100 -0.745 0.000 0.766 703 P CB -0.125 31.057 31.700 -0.863 0.000 0.820 704 Y N -0.394 119.523 120.300 -0.639 0.000 3.027 704 Y HA -0.164 4.386 4.550 0.001 0.000 0.195 704 Y C -1.422 174.378 175.900 -0.167 0.000 1.381 704 Y CA -0.204 57.689 58.100 -0.344 0.000 1.015 704 Y CB -2.602 35.678 38.460 -0.301 0.000 1.329 704 Y HN 0.427 nan 8.280 nan 0.000 0.462 705 P HA 0.147 nan 4.420 nan 0.000 0.265 705 P C 1.206 178.541 177.300 0.058 0.000 1.193 705 P CA 1.663 64.804 63.100 0.069 0.000 0.765 705 P CB 1.292 33.077 31.700 0.141 0.000 0.823 706 G N 2.705 111.533 108.800 0.048 0.000 2.184 706 G HA2 -0.251 3.709 3.960 0.000 0.000 0.264 706 G HA3 -0.251 3.709 3.960 0.000 0.000 0.264 706 G C 0.050 174.956 174.900 0.010 0.000 0.975 706 G CA -0.017 45.101 45.100 0.030 0.000 0.642 706 G HN 0.549 nan 8.290 nan 0.000 0.536 707 I N 2.782 123.357 120.570 0.008 0.000 2.382 707 I HA 0.321 4.492 4.170 0.000 0.000 0.285 707 I C -1.902 174.182 176.117 -0.055 0.000 1.007 707 I CA -2.407 58.874 61.300 -0.032 0.000 1.142 707 I CB 2.129 40.108 38.000 -0.036 0.000 1.289 707 I HN -0.100 nan 8.210 nan 0.000 0.453 708 P HA -0.001 nan 4.420 nan 0.000 0.271 708 P C 1.117 178.333 177.300 -0.140 0.000 1.218 708 P CA -0.216 62.843 63.100 -0.068 0.000 0.780 708 P CB 1.630 33.305 31.700 -0.042 0.000 0.901 709 V N 1.493 121.319 119.914 -0.147 0.000 2.380 709 V HA -0.278 3.842 4.120 0.000 0.000 0.251 709 V C 2.061 177.925 176.094 -0.383 0.000 1.063 709 V CA 2.220 64.355 62.300 -0.276 0.000 1.055 709 V CB -1.430 30.286 31.823 -0.179 0.000 0.657 709 V HN 0.602 nan 8.190 nan 0.000 0.455 710 E N 2.534 122.641 120.200 -0.155 0.000 2.160 710 E HA -0.313 4.038 4.350 0.000 0.000 0.195 710 E C 1.972 178.560 176.600 -0.020 0.000 0.991 710 E CA 2.049 58.441 56.400 -0.013 0.000 0.810 710 E CB -0.500 29.235 29.700 0.058 0.000 0.742 710 E HN 1.016 nan 8.360 nan 0.000 0.466 711 E N 0.702 120.833 120.200 -0.115 0.000 2.474 711 E HA 0.101 4.451 4.350 0.000 0.000 0.195 711 E C 2.128 178.628 176.600 -0.168 0.000 1.039 711 E CA -0.160 56.190 56.400 -0.084 0.000 0.881 711 E CB -0.200 29.456 29.700 -0.073 0.000 0.970 711 E HN 0.184 nan 8.360 nan 0.000 0.486 712 L N 0.247 121.258 121.223 -0.354 0.000 2.275 712 L HA -0.026 4.314 4.340 0.000 0.000 0.215 712 L C 1.300 177.982 176.870 -0.315 0.000 1.119 712 L CA 0.749 55.328 54.840 -0.435 0.000 0.790 712 L CB -0.097 41.574 42.059 -0.647 0.000 0.919 712 L HN 0.094 nan 8.230 nan 0.000 0.443 713 F N -0.117 119.816 119.950 -0.028 0.000 2.171 713 F HA -0.192 4.336 4.527 0.001 0.000 0.300 713 F C 2.386 178.241 175.800 0.092 0.000 1.090 713 F CA 1.056 59.111 58.000 0.091 0.000 1.293 713 F CB -0.523 38.539 39.000 0.103 0.000 1.013 713 F HN -0.036 nan 8.300 nan 0.000 0.486 714 K N 0.210 120.715 120.400 0.175 0.000 2.098 714 K HA 0.092 4.412 4.320 0.000 0.000 0.203 714 K C 2.258 178.882 176.600 0.040 0.000 1.051 714 K CA 0.637 56.969 56.287 0.075 0.000 0.957 714 K CB -0.883 31.641 32.500 0.040 0.000 0.738 714 K HN 0.299 nan 8.250 nan 0.000 0.447 715 L N 0.584 121.806 121.223 -0.000 0.000 2.042 715 L HA -0.189 4.151 4.340 0.000 0.000 0.210 715 L C 2.325 179.248 176.870 0.089 0.000 1.076 715 L CA 0.708 55.543 54.840 -0.009 0.000 0.749 715 L CB -0.471 41.504 42.059 -0.140 0.000 0.893 715 L HN 0.053 nan 8.230 nan 0.000 0.432 716 L N -0.117 121.158 121.223 0.086 0.000 2.131 716 L HA -0.200 4.141 4.340 0.000 0.000 0.210 716 L C 2.460 179.434 176.870 0.174 0.000 1.092 716 L CA 1.736 56.665 54.840 0.149 0.000 0.759 716 L CB -0.486 41.644 42.059 0.119 0.000 0.903 716 L HN 0.131 nan 8.230 nan 0.000 0.435 717 K N -1.069 119.405 120.400 0.124 0.000 2.155 717 K HA -0.130 4.191 4.320 0.000 0.000 0.203 717 K C 1.802 178.434 176.600 0.054 0.000 1.052 717 K CA 0.862 57.176 56.287 0.044 0.000 0.948 717 K CB 0.024 32.477 32.500 -0.078 0.000 0.728 717 K HN 0.105 nan 8.250 nan 0.000 0.448 718 E N -0.309 119.931 120.200 0.067 0.000 2.409 718 E HA -0.049 4.302 4.350 0.000 0.000 0.198 718 E C 0.774 177.437 176.600 0.104 0.000 1.024 718 E CA 0.748 57.191 56.400 0.070 0.000 0.861 718 E CB 0.194 29.932 29.700 0.062 0.000 0.788 718 E HN 0.479 nan 8.360 nan 0.000 0.521 719 G N 0.212 109.095 108.800 0.139 0.000 2.144 719 G HA2 -0.317 3.643 3.960 0.000 0.000 0.218 719 G HA3 -0.317 3.643 3.960 0.000 0.000 0.218 719 G C -0.068 174.932 174.900 0.167 0.000 0.988 719 G CA 0.143 45.335 45.100 0.154 0.000 0.659 719 G HN 0.494 nan 8.290 nan 0.000 0.522 720 H N 1.271 120.395 119.070 0.091 0.000 2.815 720 H HA 0.712 5.268 4.556 0.000 0.000 0.350 720 H C 0.771 176.153 175.328 0.090 0.000 1.080 720 H CA 0.447 56.542 56.048 0.079 0.000 1.433 720 H CB 0.478 30.272 29.762 0.054 0.000 1.432 720 H HN 0.276 nan 8.280 nan 0.000 0.592 721 R N 3.512 123.664 120.500 -0.580 0.000 2.781 721 R HA 0.280 4.620 4.340 0.000 0.000 0.269 721 R C -0.610 175.327 176.300 -0.605 0.000 1.025 721 R CA -1.001 54.835 56.100 -0.439 0.000 0.914 721 R CB 1.357 31.581 30.300 -0.127 0.000 1.236 721 R HN 0.693 nan 8.270 nan 0.000 0.465 722 M N 1.197 120.439 119.600 -0.598 0.000 2.247 722 M HA 0.160 4.640 4.480 0.000 0.000 0.326 722 M C -0.010 176.336 176.300 0.077 0.000 1.134 722 M CA 0.045 55.077 55.300 -0.447 0.000 1.136 722 M CB 0.625 32.656 32.600 -0.950 0.000 1.454 722 M HN 0.497 nan 8.290 nan 0.000 0.467 723 D N 0.307 120.786 120.400 0.132 0.000 2.388 723 D HA 0.286 4.927 4.640 0.000 0.000 0.254 723 D C -0.691 175.655 176.300 0.077 0.000 1.111 723 D CA -0.936 53.147 54.000 0.139 0.000 0.993 723 D CB 0.706 41.524 40.800 0.030 0.000 1.118 723 D HN 0.363 nan 8.370 nan 0.000 0.502 724 K N 0.443 120.503 120.400 -0.566 0.000 2.472 724 K HA 0.111 4.431 4.320 0.000 0.000 0.280 724 K C -2.206 174.247 176.600 -0.245 0.000 1.028 724 K CA -1.077 54.782 56.287 -0.714 0.000 1.045 724 K CB 0.112 31.959 32.500 -1.090 0.000 0.902 724 K HN 0.292 nan 8.250 nan 0.000 0.478 725 P HA 0.062 nan 4.420 nan 0.000 0.276 725 P C -1.098 176.112 177.300 -0.150 0.000 1.230 725 P CA -0.232 62.747 63.100 -0.202 0.000 0.776 725 P CB 1.327 32.856 31.700 -0.285 0.000 0.888 726 A N 3.063 125.810 122.820 -0.121 0.000 2.900 726 A HA 0.061 4.381 4.320 0.000 0.000 0.246 726 A C 0.816 178.358 177.584 -0.069 0.000 1.725 726 A CA 0.469 52.449 52.037 -0.095 0.000 1.400 726 A CB -1.451 17.503 19.000 -0.077 0.000 0.973 726 A HN 0.599 nan 8.150 nan 0.000 0.635 727 N N -1.036 117.634 118.700 -0.050 0.000 2.300 727 N HA -0.007 4.733 4.740 0.000 0.000 0.231 727 N C -1.470 174.101 175.510 0.101 0.000 1.406 727 N CA -0.092 52.976 53.050 0.031 0.000 1.064 727 N CB 0.224 38.770 38.487 0.098 0.000 1.280 727 N HN 0.400 nan 8.380 nan 0.000 0.547 728 C N 0.780 120.041 119.300 -0.066 0.000 2.626 728 C HA 0.691 5.151 4.460 0.000 0.000 0.310 728 C C 0.752 175.636 174.990 -0.177 0.000 1.191 728 C CA 0.140 59.047 59.018 -0.186 0.000 1.517 728 C CB 0.724 28.292 27.740 -0.288 0.000 2.102 728 C HN 0.363 nan 8.230 nan 0.000 0.479 729 T N 4.294 118.756 114.554 -0.154 0.000 2.748 729 T HA 0.098 4.448 4.350 0.000 0.000 0.304 729 T C 1.346 176.003 174.700 -0.071 0.000 1.041 729 T CA -0.198 61.832 62.100 -0.117 0.000 1.033 729 T CB 0.435 69.280 68.868 -0.038 0.000 0.995 729 T HN 0.781 nan 8.240 nan 0.000 0.536 730 N N 0.615 119.290 118.700 -0.042 0.000 2.354 730 N HA -0.075 4.665 4.740 0.000 0.000 0.179 730 N C 1.784 177.308 175.510 0.024 0.000 1.021 730 N CA 0.561 53.619 53.050 0.014 0.000 0.887 730 N CB 0.042 38.531 38.487 0.002 0.000 0.974 730 N HN 0.695 nan 8.380 nan 0.000 0.437 731 E N 1.085 121.280 120.200 -0.010 0.000 2.107 731 E HA 0.000 4.350 4.350 0.000 0.000 0.191 731 E C 1.989 178.564 176.600 -0.041 0.000 0.982 731 E CA 0.314 56.702 56.400 -0.019 0.000 0.809 731 E CB 0.154 29.848 29.700 -0.010 0.000 0.756 731 E HN 0.227 nan 8.360 nan 0.000 0.459 732 L N -0.019 121.169 121.223 -0.059 0.000 2.027 732 L HA -0.160 4.180 4.340 0.000 0.000 0.206 732 L C 2.468 179.271 176.870 -0.112 0.000 1.074 732 L CA 1.074 55.841 54.840 -0.121 0.000 0.745 732 L CB -0.528 41.345 42.059 -0.310 0.000 0.898 732 L HN 0.274 nan 8.230 nan 0.000 0.433 733 Y N 0.039 120.223 120.300 -0.194 0.000 2.333 733 Y HA -0.238 4.312 4.550 0.001 0.000 0.290 733 Y C 2.512 178.302 175.900 -0.183 0.000 1.144 733 Y CA 1.253 59.252 58.100 -0.169 0.000 1.228 733 Y CB -0.028 38.366 38.460 -0.111 0.000 0.985 733 Y HN 0.094 nan 8.280 nan 0.000 0.542 734 M N -0.874 118.577 119.600 -0.249 0.000 2.319 734 M HA -0.177 4.303 4.480 0.000 0.000 0.265 734 M C 2.044 178.138 176.300 -0.342 0.000 1.068 734 M CA 1.312 56.430 55.300 -0.304 0.000 1.118 734 M CB -0.799 31.716 32.600 -0.141 0.000 1.395 734 M HN 0.414 nan 8.290 nan 0.000 0.435 735 M N -0.847 118.586 119.600 -0.278 0.000 2.099 735 M HA -0.210 4.270 4.480 0.000 0.000 0.262 735 M C 2.257 178.283 176.300 -0.458 0.000 1.067 735 M CA 1.518 56.662 55.300 -0.261 0.000 1.124 735 M CB -0.363 32.162 32.600 -0.124 0.000 1.353 735 M HN 0.218 nan 8.290 nan 0.000 0.410 736 M N -0.448 118.797 119.600 -0.592 0.000 2.082 736 M HA -0.231 4.250 4.480 0.000 0.000 0.258 736 M C 2.172 177.597 176.300 -1.459 0.000 1.071 736 M CA 1.657 56.301 55.300 -1.093 0.000 1.103 736 M CB -0.655 31.344 32.600 -1.002 0.000 1.307 736 M HN 0.146 nan 8.290 nan 0.000 0.409 737 R N 0.487 120.343 120.500 -1.075 0.000 2.159 737 R HA -0.148 4.193 4.340 0.000 0.000 0.237 737 R C 1.400 177.268 176.300 -0.720 0.000 1.131 737 R CA 1.563 57.213 56.100 -0.750 0.000 0.982 737 R CB -0.983 28.949 30.300 -0.614 0.000 0.868 737 R HN 0.520 nan 8.270 nan 0.000 0.453 738 D N -0.846 119.124 120.400 -0.717 0.000 2.194 738 D HA -0.060 4.581 4.640 0.000 0.000 0.204 738 D C 1.510 177.406 176.300 -0.673 0.000 0.964 738 D CA 0.738 54.273 54.000 -0.774 0.000 0.846 738 D CB 0.119 40.682 40.800 -0.395 0.000 0.962 738 D HN 0.131 nan 8.370 nan 0.000 0.490 739 C N 0.243 119.170 119.300 -0.622 0.000 2.448 739 C HA -0.058 4.403 4.460 0.000 0.000 0.280 739 C C 0.950 175.723 174.990 -0.361 0.000 1.398 739 C CA -0.082 58.665 59.018 -0.452 0.000 1.774 739 C CB -0.813 26.628 27.740 -0.499 0.000 1.888 739 C HN 0.511 nan 8.230 nan 0.000 0.519 740 W N 0.503 121.454 121.300 -0.582 0.000 3.151 740 W HA 0.314 4.974 4.660 0.000 0.000 0.424 740 W C 0.547 176.941 176.519 -0.207 0.000 1.012 740 W CA -1.161 55.689 57.345 -0.824 0.000 2.018 740 W CB -1.728 27.098 29.460 -1.056 0.000 1.087 740 W HN 0.518 nan 8.180 nan 0.000 0.740 741 H N -0.306 118.868 119.070 0.173 0.000 2.683 741 H HA 0.262 4.818 4.556 0.000 0.000 0.339 741 H C 1.505 177.030 175.328 0.328 0.000 1.081 741 H CA 0.217 56.382 56.048 0.195 0.000 1.432 741 H CB 1.813 31.636 29.762 0.102 0.000 1.462 741 H HN 0.049 nan 8.280 nan 0.000 0.557 742 A N 3.887 126.956 122.820 0.414 0.000 1.908 742 A HA -0.110 4.211 4.320 0.000 0.000 0.218 742 A C 0.933 178.657 177.584 0.232 0.000 1.181 742 A CA 0.948 53.175 52.037 0.318 0.000 0.627 742 A CB -0.141 18.988 19.000 0.215 0.000 0.818 742 A HN 0.405 nan 8.150 nan 0.000 0.445 743 V N 1.131 121.158 119.914 0.189 0.000 2.408 743 V HA 0.129 4.250 4.120 0.000 0.000 0.267 743 V C -1.435 174.753 176.094 0.155 0.000 1.047 743 V CA -0.902 61.476 62.300 0.130 0.000 0.937 743 V CB 1.099 32.964 31.823 0.069 0.000 0.999 743 V HN 0.235 nan 8.190 nan 0.000 0.472 744 P HA -0.189 nan 4.420 nan 0.000 0.216 744 P C 1.863 179.219 177.300 0.093 0.000 1.157 744 P CA 1.888 65.057 63.100 0.115 0.000 0.880 744 P CB 0.091 31.835 31.700 0.073 0.000 0.791 745 S N -0.970 114.773 115.700 0.071 0.000 2.442 745 S HA -0.215 4.255 4.470 0.000 0.000 0.236 745 S C 1.854 176.489 174.600 0.058 0.000 1.007 745 S CA 1.064 59.295 58.200 0.053 0.000 0.965 745 S CB -1.193 62.030 63.200 0.038 0.000 0.773 745 S HN 0.281 nan 8.310 nan 0.000 0.504 746 Q N 0.520 120.370 119.800 0.085 0.000 2.451 746 Q HA 0.178 4.518 4.340 0.000 0.000 0.206 746 Q C 0.415 176.548 176.000 0.221 0.000 0.947 746 Q CA 0.161 56.029 55.803 0.108 0.000 0.937 746 Q CB 0.176 28.927 28.738 0.022 0.000 1.025 746 Q HN 0.567 nan 8.270 nan 0.000 0.511 747 R N 1.756 122.352 120.500 0.160 0.000 2.531 747 R HA 0.239 4.579 4.340 0.000 0.000 0.273 747 R C -2.280 174.014 176.300 -0.010 0.000 1.070 747 R CA -1.745 54.397 56.100 0.070 0.000 1.112 747 R CB -0.090 30.240 30.300 0.050 0.000 1.049 747 R HN -0.026 nan 8.270 nan 0.000 0.508 748 P HA 0.008 nan 4.420 nan 0.000 0.274 748 P C -0.345 176.848 177.300 -0.177 0.000 1.237 748 P CA -0.283 62.757 63.100 -0.100 0.000 0.793 748 P CB 0.820 32.454 31.700 -0.109 0.000 0.977 749 T N -1.773 112.692 114.554 -0.149 0.000 2.824 749 T HA 0.263 4.614 4.350 0.000 0.000 0.277 749 T C 1.029 175.579 174.700 -0.249 0.000 0.975 749 T CA -0.267 61.714 62.100 -0.197 0.000 0.966 749 T CB 0.019 68.843 68.868 -0.074 0.000 1.054 749 T HN 0.085 nan 8.240 nan 0.000 0.533 750 F N 0.116 120.009 119.950 -0.096 0.000 2.293 750 F HA 0.194 4.721 4.527 0.000 0.000 0.300 750 F C 2.526 178.253 175.800 -0.122 0.000 1.086 750 F CA 0.758 58.660 58.000 -0.164 0.000 1.375 750 F CB -0.470 38.415 39.000 -0.192 0.000 1.045 750 F HN 0.627 nan 8.300 nan 0.000 0.516 751 K N 0.244 120.688 120.400 0.073 0.000 2.057 751 K HA -0.195 4.125 4.320 0.000 0.000 0.206 751 K C 2.004 178.626 176.600 0.037 0.000 1.050 751 K CA 1.476 57.792 56.287 0.047 0.000 0.935 751 K CB -0.079 32.439 32.500 0.030 0.000 0.715 751 K HN 0.301 nan 8.250 nan 0.000 0.439 752 Q N 0.393 120.199 119.800 0.010 0.000 2.079 752 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 752 Q C 2.224 178.237 176.000 0.022 0.000 0.974 752 Q CA 1.316 57.124 55.803 0.009 0.000 0.840 752 Q CB -0.092 28.636 28.738 -0.016 0.000 0.898 752 Q HN 0.323 nan 8.270 nan 0.000 0.430 753 L N 0.131 121.356 121.223 0.003 0.000 2.127 753 L HA -0.187 4.153 4.340 0.000 0.000 0.211 753 L C 2.298 179.227 176.870 0.099 0.000 1.089 753 L CA 0.675 55.534 54.840 0.032 0.000 0.757 753 L CB -0.409 41.629 42.059 -0.034 0.000 0.899 753 L HN 0.101 nan 8.230 nan 0.000 0.434 754 V N -0.333 119.636 119.914 0.092 0.000 2.323 754 V HA -0.220 3.900 4.120 0.000 0.000 0.244 754 V C 2.324 178.557 176.094 0.233 0.000 1.041 754 V CA 1.632 64.029 62.300 0.162 0.000 1.025 754 V CB -0.367 31.506 31.823 0.083 0.000 0.656 754 V HN 0.427 nan 8.190 nan 0.000 0.451 755 E N 0.195 120.476 120.200 0.135 0.000 2.038 755 E HA -0.256 4.094 4.350 0.000 0.000 0.195 755 E C 1.991 178.642 176.600 0.085 0.000 1.000 755 E CA 1.691 58.153 56.400 0.102 0.000 0.803 755 E CB -0.249 29.488 29.700 0.063 0.000 0.750 755 E HN 0.565 nan 8.360 nan 0.000 0.448 756 D N 0.580 121.024 120.400 0.074 0.000 2.144 756 D HA -0.125 4.516 4.640 0.000 0.000 0.199 756 D C 2.015 178.359 176.300 0.072 0.000 0.984 756 D CA 0.799 54.833 54.000 0.056 0.000 0.834 756 D CB -0.158 40.667 40.800 0.041 0.000 0.955 756 D HN 0.136 nan 8.370 nan 0.000 0.465 757 L N 0.436 121.738 121.223 0.133 0.000 2.217 757 L HA -0.136 4.204 4.340 0.000 0.000 0.211 757 L C 2.050 178.933 176.870 0.020 0.000 1.107 757 L CA 0.725 55.661 54.840 0.160 0.000 0.783 757 L CB -0.136 42.129 42.059 0.344 0.000 0.919 757 L HN -0.068 nan 8.230 nan 0.000 0.442 758 D N 0.346 120.747 120.400 0.001 0.000 2.097 758 D HA -0.237 4.403 4.640 0.000 0.000 0.195 758 D C 2.281 178.500 176.300 -0.136 0.000 0.989 758 D CA 1.301 55.179 54.000 -0.204 0.000 0.827 758 D CB 0.080 40.861 40.800 -0.031 0.000 0.966 758 D HN 0.063 nan 8.370 nan 0.000 0.456 759 R N 0.150 120.624 120.500 -0.044 0.000 2.070 759 R HA -0.093 4.247 4.340 0.000 0.000 0.233 759 R C 2.569 178.853 176.300 -0.026 0.000 1.137 759 R CA 1.459 57.542 56.100 -0.027 0.000 0.945 759 R CB -0.487 29.812 30.300 -0.002 0.000 0.845 759 R HN 0.262 nan 8.270 nan 0.000 0.430 760 I N 1.217 121.783 120.570 -0.008 0.000 2.423 760 I HA -0.281 3.889 4.170 0.000 0.000 0.254 760 I C 2.258 178.378 176.117 0.005 0.000 1.151 760 I CA 0.610 61.920 61.300 0.016 0.000 1.421 760 I CB -0.242 37.784 38.000 0.043 0.000 1.079 760 I HN 0.280 nan 8.210 nan 0.000 0.431 761 L N 0.312 121.500 121.223 -0.058 0.000 2.095 761 L HA -0.099 4.241 4.340 0.000 0.000 0.204 761 L C 2.479 179.316 176.870 -0.056 0.000 1.080 761 L CA 1.996 56.786 54.840 -0.082 0.000 0.759 761 L CB -0.816 41.113 42.059 -0.218 0.000 0.914 761 L HN 0.102 nan 8.230 nan 0.000 0.439 762 T N 0.298 114.812 114.554 -0.067 0.000 2.720 762 T HA -0.151 4.199 4.350 0.000 0.000 0.268 762 T C 1.546 176.239 174.700 -0.012 0.000 1.037 762 T CA 1.524 63.600 62.100 -0.041 0.000 1.144 762 T CB -0.362 68.481 68.868 -0.041 0.000 0.864 762 T HN 0.265 nan 8.240 nan 0.000 0.444 763 L N 1.735 122.958 121.223 -0.001 0.000 2.718 763 L HA 0.195 4.536 4.340 0.000 0.000 0.242 763 L C 0.404 177.296 176.870 0.036 0.000 1.203 763 L CA -0.053 54.795 54.840 0.014 0.000 1.011 763 L CB -0.863 41.204 42.059 0.013 0.000 1.250 763 L HN 0.171 nan 8.230 nan 0.000 0.437 764 T N 0.000 114.582 114.554 0.046 0.000 3.816 764 T HA 0.000 4.350 4.350 0.000 0.000 0.228 764 T CA 0.000 62.151 62.100 0.086 0.000 1.349 764 T CB 0.000 68.953 68.868 0.142 0.000 0.612 764 T HN 0.000 nan 8.240 nan 0.000 0.658