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 2pwl_1_A DATA FIRST_RESID 467 DATA SEQUENCE ELPEDPKWEF PRDKLTLGKP LGEGAFGQVV MAEAVGIDKD KPKEAVTVAV DATA SEQUENCE KMLKDDATEK DLSDLVSEME MMKMIGKHKN IIHLLGACTQ DGPLYVIVEY DATA SEQUENCE ASKGNLREYL RARRPXXXXX 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 0.000 176.590 176.600 -0.016 0.000 1.382 467 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 467 E CB 0.000 29.688 29.700 -0.019 0.000 0.812 468 L N 3.031 124.245 121.223 -0.015 0.000 2.376 468 L HA 0.484 4.816 4.340 -0.014 0.000 0.275 468 L C -2.641 174.227 176.870 -0.004 0.000 0.987 468 L CA -2.029 52.804 54.840 -0.012 0.000 0.828 468 L CB 1.119 43.170 42.059 -0.015 0.000 1.249 468 L HN -0.139 nan 8.230 nan 0.000 0.409 469 P HA 0.098 nan 4.420 nan 0.000 0.266 469 P C -0.687 176.625 177.300 0.020 0.000 1.195 469 P CA -0.144 62.961 63.100 0.008 0.000 0.768 469 P CB 0.472 32.177 31.700 0.008 0.000 0.838 470 E N 1.514 121.728 120.200 0.022 0.000 2.360 470 E HA 0.115 4.456 4.350 -0.014 0.000 0.269 470 E C -0.344 176.288 176.600 0.053 0.000 1.022 470 E CA 0.294 56.714 56.400 0.034 0.000 0.887 470 E CB 0.316 30.030 29.700 0.024 0.000 0.990 470 E HN 0.327 nan 8.360 nan 0.000 0.426 471 D N 3.966 124.415 120.400 0.081 0.000 2.517 471 D HA 0.200 4.832 4.640 -0.014 0.000 0.263 471 D C -2.187 174.191 176.300 0.129 0.000 1.233 471 D CA -2.108 51.967 54.000 0.125 0.000 0.849 471 D CB 1.032 41.946 40.800 0.190 0.000 1.261 471 D HN 0.076 nan 8.370 nan 0.000 0.516 472 P HA -0.223 nan 4.420 nan 0.000 0.216 472 P C 1.285 178.596 177.300 0.017 0.000 1.154 472 P CA 1.636 64.760 63.100 0.039 0.000 0.865 472 P CB 0.153 31.861 31.700 0.013 0.000 0.789 473 K N -1.838 118.543 120.400 -0.031 0.000 2.152 473 K HA -0.155 4.157 4.320 -0.014 0.000 0.206 473 K C 1.648 178.082 176.600 -0.278 0.000 1.048 473 K CA 1.545 57.716 56.287 -0.194 0.000 0.933 473 K CB -1.020 31.294 32.500 -0.309 0.000 0.721 473 K HN 0.288 nan 8.250 nan 0.000 0.447 474 W N 1.506 122.827 121.300 0.035 0.000 3.013 474 W HA 0.206 4.858 4.660 -0.014 0.000 0.280 474 W C 0.228 176.791 176.519 0.073 0.000 1.249 474 W CA -0.815 56.554 57.345 0.041 0.000 1.577 474 W CB 0.456 29.928 29.460 0.021 0.000 1.057 474 W HN 0.006 nan 8.180 nan 0.000 0.613 475 E N 1.189 121.546 120.200 0.262 0.000 2.465 475 E HA 0.021 4.363 4.350 -0.014 0.000 0.260 475 E C -1.080 175.664 176.600 0.239 0.000 0.980 475 E CA 0.198 56.723 56.400 0.207 0.000 0.927 475 E CB 0.103 29.872 29.700 0.116 0.000 0.934 475 E HN -0.046 nan 8.360 nan 0.000 0.459 476 F N 6.215 126.215 119.950 0.084 0.000 2.520 476 F HA 0.495 5.014 4.527 -0.014 0.000 0.322 476 F C -2.182 173.652 175.800 0.056 0.000 1.103 476 F CA -2.689 55.352 58.000 0.068 0.000 0.926 476 F CB 1.645 40.695 39.000 0.084 0.000 1.154 476 F HN 0.362 nan 8.300 nan 0.000 0.453 477 P HA 0.146 nan 4.420 nan 0.000 0.271 477 P C -0.063 177.081 177.300 -0.261 0.000 1.233 477 P CA 0.037 62.888 63.100 -0.415 0.000 0.764 477 P CB 0.949 32.373 31.700 -0.461 0.000 0.825 478 R N 2.491 122.969 120.500 -0.036 0.000 2.127 478 R HA -0.182 4.149 4.340 -0.014 0.000 0.238 478 R C 1.408 177.746 176.300 0.063 0.000 1.134 478 R CA 2.210 58.360 56.100 0.084 0.000 0.975 478 R CB -0.510 29.825 30.300 0.059 0.000 0.865 478 R HN 0.608 nan 8.270 nan 0.000 0.447 479 D N -0.065 120.325 120.400 -0.016 0.000 2.378 479 D HA -0.104 4.528 4.640 -0.014 0.000 0.227 479 D C 0.955 177.253 176.300 -0.003 0.000 1.012 479 D CA 0.806 54.801 54.000 -0.007 0.000 0.905 479 D CB 0.098 40.879 40.800 -0.030 0.000 0.895 479 D HN 0.076 nan 8.370 nan 0.000 0.532 480 K N -0.616 119.771 120.400 -0.022 0.000 2.373 480 K HA 0.215 4.526 4.320 -0.014 0.000 0.202 480 K C -0.483 176.275 176.600 0.264 0.000 1.025 480 K CA -0.495 55.821 56.287 0.048 0.000 1.115 480 K CB 0.706 33.141 32.500 -0.108 0.000 0.858 480 K HN 0.137 nan 8.250 nan 0.000 0.525 481 L N 0.652 122.038 121.223 0.271 0.000 2.322 481 L HA 0.342 4.674 4.340 -0.014 0.000 0.281 481 L C -0.986 175.952 176.870 0.114 0.000 1.014 481 L CA 0.150 55.143 54.840 0.255 0.000 0.815 481 L CB 2.020 44.273 42.059 0.323 0.000 1.247 481 L HN -0.165 nan 8.230 nan 0.000 0.421 482 T N 6.122 120.706 114.554 0.050 0.000 2.934 482 T HA 0.459 4.800 4.350 -0.014 0.000 0.328 482 T C -0.148 174.528 174.700 -0.040 0.000 1.068 482 T CA -0.411 61.695 62.100 0.010 0.000 1.018 482 T CB 0.263 69.136 68.868 0.009 0.000 1.009 482 T HN 0.432 nan 8.240 nan 0.000 0.471 483 L N 2.564 123.750 121.223 -0.062 0.000 2.485 483 L HA 0.484 4.816 4.340 -0.014 0.000 0.275 483 L C 1.266 178.086 176.870 -0.084 0.000 1.207 483 L CA 0.011 54.786 54.840 -0.107 0.000 0.855 483 L CB 0.196 42.174 42.059 -0.134 0.000 1.114 483 L HN 0.725 nan 8.230 nan 0.000 0.485 484 G N 2.306 111.045 108.800 -0.101 0.000 3.234 484 G HA2 0.352 4.304 3.960 -0.014 0.000 0.159 484 G HA3 0.352 4.304 3.960 -0.014 0.000 0.159 484 G C -0.865 173.988 174.900 -0.078 0.000 1.175 484 G CA -0.687 44.362 45.100 -0.086 0.000 0.900 484 G HN 0.641 nan 8.290 nan 0.000 0.621 485 K N 0.693 121.048 120.400 -0.075 0.000 2.326 485 K HA 0.361 4.673 4.320 -0.014 0.000 0.275 485 K C -2.705 173.859 176.600 -0.060 0.000 1.018 485 K CA -0.962 55.291 56.287 -0.057 0.000 0.962 485 K CB 1.069 33.541 32.500 -0.046 0.000 0.953 485 K HN 0.003 nan 8.250 nan 0.000 0.475 486 P HA 0.018 nan 4.420 nan 0.000 0.271 486 P C -0.183 177.102 177.300 -0.026 0.000 1.218 486 P CA -0.202 62.873 63.100 -0.040 0.000 0.780 486 P CB 0.541 32.222 31.700 -0.031 0.000 0.901 487 L N 0.834 122.045 121.223 -0.021 0.000 2.638 487 L HA 0.440 4.772 4.340 -0.014 0.000 0.232 487 L C 0.854 177.723 176.870 -0.001 0.000 1.099 487 L CA 0.185 55.029 54.840 0.006 0.000 0.883 487 L CB 0.020 42.098 42.059 0.032 0.000 1.136 487 L HN 0.632 nan 8.230 nan 0.000 0.492 488 G N -0.131 108.658 108.800 -0.018 0.000 2.306 488 G HA2 0.285 4.237 3.960 -0.014 0.000 0.340 488 G HA3 0.285 4.237 3.960 -0.014 0.000 0.340 488 G C -1.074 173.800 174.900 -0.042 0.000 1.630 488 G CA -0.419 44.666 45.100 -0.024 0.000 0.937 488 G HN -0.035 nan 8.290 nan 0.000 0.693 489 E N -0.365 119.811 120.200 -0.041 0.000 2.283 489 E HA 0.831 5.172 4.350 -0.014 0.000 0.278 489 E C 0.776 177.332 176.600 -0.073 0.000 1.027 489 E CA 0.153 56.522 56.400 -0.053 0.000 0.843 489 E CB 1.783 31.463 29.700 -0.034 0.000 1.062 489 E HN 2.028 nan 8.360 nan 0.000 0.401 490 G N -0.941 107.790 108.800 -0.114 0.000 3.013 490 G HA2 0.593 4.545 3.960 -0.014 0.000 0.278 490 G HA3 0.593 4.545 3.960 -0.014 0.000 0.278 490 G C 1.209 176.018 174.900 -0.151 0.000 1.353 490 G CA 0.409 45.416 45.100 -0.155 0.000 1.043 490 G HN 1.131 nan 8.290 nan 0.000 0.523 491 A N -0.294 122.431 122.820 -0.157 0.000 1.870 491 A HA -0.058 4.254 4.320 -0.014 0.000 0.219 491 A C 1.729 179.323 177.584 0.017 0.000 1.224 491 A CA 2.711 54.715 52.037 -0.054 0.000 0.650 491 A CB -0.837 18.169 19.000 0.010 0.000 0.836 491 A HN 1.342 nan 8.150 nan 0.000 0.454 492 F N -2.833 117.107 119.950 -0.016 0.000 2.683 492 F HA 0.632 5.150 4.527 -0.014 0.000 0.306 492 F C 0.448 176.245 175.800 -0.005 0.000 1.102 492 F CA -0.374 57.619 58.000 -0.013 0.000 1.244 492 F CB -0.159 38.830 39.000 -0.019 0.000 1.029 492 F HN 0.369 nan 8.300 nan 0.000 0.545 493 G N 0.183 108.806 108.800 -0.296 0.000 2.606 493 G HA2 0.473 4.425 3.960 -0.014 0.000 0.300 493 G HA3 0.473 4.425 3.960 -0.014 0.000 0.300 493 G C -2.392 172.418 174.900 -0.150 0.000 1.360 493 G CA -0.848 44.145 45.100 -0.178 0.000 0.783 493 G HN 0.272 nan 8.290 nan 0.000 0.484 494 Q N -0.705 119.044 119.800 -0.086 0.000 2.394 494 Q HA 0.691 5.023 4.340 -0.014 0.000 0.273 494 Q C -1.640 174.319 176.000 -0.069 0.000 1.089 494 Q CA -0.714 55.048 55.803 -0.069 0.000 0.812 494 Q CB 2.767 31.484 28.738 -0.035 0.000 1.353 494 Q HN 0.419 nan 8.270 nan 0.000 0.438 495 V N 3.205 123.079 119.914 -0.066 0.000 2.588 495 V HA 0.618 4.729 4.120 -0.014 0.000 0.304 495 V C -0.483 175.575 176.094 -0.059 0.000 1.042 495 V CA -0.652 61.612 62.300 -0.060 0.000 0.877 495 V CB 1.688 33.484 31.823 -0.045 0.000 0.996 495 V HN 0.637 nan 8.190 nan 0.000 0.425 496 V N 2.169 122.034 119.914 -0.082 0.000 2.962 496 V HA 0.683 4.795 4.120 -0.014 0.000 0.313 496 V C -0.336 175.685 176.094 -0.120 0.000 1.099 496 V CA -0.908 61.335 62.300 -0.095 0.000 0.971 496 V CB 2.010 33.763 31.823 -0.116 0.000 1.028 496 V HN 0.882 nan 8.190 nan 0.000 0.430 497 M N 2.889 122.404 119.600 -0.142 0.000 2.240 497 M HA 0.722 5.194 4.480 -0.014 0.000 0.333 497 M C -0.015 176.166 176.300 -0.198 0.000 1.110 497 M CA 0.424 55.586 55.300 -0.230 0.000 1.173 497 M CB 1.163 33.588 32.600 -0.291 0.000 1.458 497 M HN 1.308 nan 8.290 nan 0.000 0.458 498 A N 2.962 125.654 122.820 -0.213 0.000 2.610 498 A HA 0.499 4.810 4.320 -0.014 0.000 0.291 498 A C -1.673 175.829 177.584 -0.137 0.000 1.086 498 A CA -0.749 51.194 52.037 -0.157 0.000 0.677 498 A CB 1.537 20.447 19.000 -0.151 0.000 1.278 498 A HN 0.784 nan 8.150 nan 0.000 0.414 499 E N 0.523 120.671 120.200 -0.086 0.000 2.155 499 E HA 0.612 4.953 4.350 -0.014 0.000 0.264 499 E C -0.729 175.863 176.600 -0.013 0.000 0.886 499 E CA -0.603 55.766 56.400 -0.052 0.000 0.752 499 E CB 1.476 31.157 29.700 -0.031 0.000 1.133 499 E HN 0.975 nan 8.360 nan 0.000 0.414 500 A N 4.385 127.190 122.820 -0.025 0.000 2.291 500 A HA 0.426 4.737 4.320 -0.014 0.000 0.311 500 A C -0.676 176.978 177.584 0.116 0.000 1.224 500 A CA -0.631 51.415 52.037 0.016 0.000 0.821 500 A CB 1.181 20.010 19.000 -0.286 0.000 1.172 500 A HN 0.425 nan 8.150 nan 0.000 0.494 501 V N 2.558 122.625 119.914 0.255 0.000 2.432 501 V HA 0.500 4.612 4.120 -0.014 0.000 0.271 501 V C 1.430 177.681 176.094 0.262 0.000 1.046 501 V CA 1.236 63.653 62.300 0.194 0.000 0.945 501 V CB 0.589 32.489 31.823 0.129 0.000 0.992 501 V HN 1.856 nan 8.190 nan 0.000 0.471 502 G N 4.688 113.589 108.800 0.169 0.000 2.153 502 G HA2 -0.299 3.653 3.960 -0.014 0.000 0.252 502 G HA3 -0.299 3.653 3.960 -0.014 0.000 0.252 502 G C 0.726 175.771 174.900 0.242 0.000 0.994 502 G CA 0.545 45.743 45.100 0.164 0.000 0.698 502 G HN 0.780 nan 8.290 nan 0.000 0.521 503 I N 0.817 121.519 120.570 0.219 0.000 2.361 503 I HA 0.040 4.201 4.170 -0.014 0.000 0.251 503 I C 1.156 177.317 176.117 0.075 0.000 1.133 503 I CA 1.380 62.743 61.300 0.104 0.000 1.413 503 I CB 0.074 37.950 38.000 -0.208 0.000 1.073 503 I HN 0.230 nan 8.210 nan 0.000 0.424 504 D N 0.723 121.159 120.400 0.060 0.000 2.393 504 D HA 0.038 4.670 4.640 -0.014 0.000 0.232 504 D C 0.953 177.284 176.300 0.052 0.000 1.192 504 D CA 0.049 54.076 54.000 0.045 0.000 0.882 504 D CB 0.646 41.467 40.800 0.035 0.000 1.038 504 D HN 0.203 nan 8.370 nan 0.000 0.499 505 K N 2.138 122.565 120.400 0.046 0.000 2.442 505 K HA -0.111 4.201 4.320 -0.014 0.000 0.199 505 K C 0.523 177.137 176.600 0.023 0.000 1.044 505 K CA 0.726 57.035 56.287 0.037 0.000 0.941 505 K CB 0.388 32.900 32.500 0.019 0.000 0.759 505 K HN 0.443 nan 8.250 nan 0.000 0.472 506 D N 0.546 120.958 120.400 0.020 0.000 2.348 506 D HA -0.020 4.612 4.640 -0.014 0.000 0.211 506 D C -0.045 176.266 176.300 0.017 0.000 0.998 506 D CA 0.853 54.862 54.000 0.014 0.000 0.873 506 D CB 0.389 41.195 40.800 0.010 0.000 0.925 506 D HN -0.066 nan 8.370 nan 0.000 0.524 507 K N 0.303 120.718 120.400 0.025 0.000 2.762 507 K HA 0.252 4.564 4.320 -0.014 0.000 0.180 507 K C -2.026 174.596 176.600 0.037 0.000 1.067 507 K CA -1.667 54.636 56.287 0.027 0.000 0.973 507 K CB 1.770 34.286 32.500 0.027 0.000 1.290 507 K HN -0.192 nan 8.250 nan 0.000 0.604 508 P HA -0.241 nan 4.420 nan 0.000 0.220 508 P C 0.780 178.103 177.300 0.038 0.000 1.144 508 P CA 1.383 64.505 63.100 0.036 0.000 0.800 508 P CB 0.389 32.101 31.700 0.020 0.000 0.772 509 K N -1.829 118.590 120.400 0.031 0.000 2.358 509 K HA 0.378 4.689 4.320 -0.014 0.000 0.200 509 K C 0.932 177.553 176.600 0.033 0.000 1.030 509 K CA 0.760 57.064 56.287 0.029 0.000 1.097 509 K CB -0.886 31.625 32.500 0.019 0.000 0.862 509 K HN 0.297 nan 8.250 nan 0.000 0.534 510 E N 0.381 120.603 120.200 0.037 0.000 2.338 510 E HA 0.636 4.978 4.350 -0.014 0.000 0.272 510 E C 0.064 176.689 176.600 0.043 0.000 1.029 510 E CA -0.247 56.173 56.400 0.034 0.000 0.872 510 E CB 0.914 30.631 29.700 0.030 0.000 1.015 510 E HN 0.895 nan 8.360 nan 0.000 0.417 511 A N 2.169 125.009 122.820 0.033 0.000 2.269 511 A HA 0.572 4.884 4.320 -0.014 0.000 0.302 511 A C -0.269 177.325 177.584 0.016 0.000 1.266 511 A CA -0.388 51.668 52.037 0.031 0.000 0.894 511 A CB 0.424 19.437 19.000 0.022 0.000 1.147 511 A HN 0.684 nan 8.150 nan 0.000 0.537 512 V N 2.968 122.887 119.914 0.008 0.000 2.435 512 V HA 0.313 4.425 4.120 -0.014 0.000 0.290 512 V C 0.517 176.592 176.094 -0.032 0.000 1.030 512 V CA -0.444 61.853 62.300 -0.005 0.000 0.881 512 V CB 1.763 33.581 31.823 -0.008 0.000 0.983 512 V HN 0.906 nan 8.190 nan 0.000 0.445 513 T N 5.456 119.995 114.554 -0.026 0.000 2.799 513 T HA 0.442 4.784 4.350 -0.014 0.000 0.296 513 T C 0.060 174.726 174.700 -0.056 0.000 0.947 513 T CA -0.023 62.029 62.100 -0.081 0.000 1.141 513 T CB 0.697 69.508 68.868 -0.096 0.000 0.891 513 T HN 0.733 nan 8.240 nan 0.000 0.533 514 V N 0.206 120.051 119.914 -0.115 0.000 3.119 514 V HA 1.042 5.154 4.120 -0.014 0.000 0.311 514 V C -0.611 175.430 176.094 -0.088 0.000 1.259 514 V CA -1.627 60.637 62.300 -0.060 0.000 1.067 514 V CB 1.627 33.387 31.823 -0.105 0.000 1.123 514 V HN 0.917 nan 8.190 nan 0.000 0.463 515 A N 0.257 123.065 122.820 -0.019 0.000 2.342 515 A HA 0.890 5.202 4.320 -0.014 0.000 0.323 515 A C -0.888 176.660 177.584 -0.061 0.000 1.125 515 A CA -0.673 51.354 52.037 -0.017 0.000 0.785 515 A CB 1.661 20.710 19.000 0.081 0.000 1.221 515 A HN 1.394 nan 8.150 nan 0.000 0.463 516 V N 2.274 122.132 119.914 -0.093 0.000 2.487 516 V HA 0.441 4.552 4.120 -0.014 0.000 0.298 516 V C -0.037 176.004 176.094 -0.088 0.000 1.028 516 V CA -0.676 61.555 62.300 -0.116 0.000 0.860 516 V CB 1.598 33.282 31.823 -0.232 0.000 0.991 516 V HN 0.921 nan 8.190 nan 0.000 0.427 517 K N 6.144 126.524 120.400 -0.033 0.000 2.185 517 K HA 0.857 5.168 4.320 -0.014 0.000 0.269 517 K C -0.583 176.050 176.600 0.055 0.000 0.987 517 K CA -0.537 55.745 56.287 -0.009 0.000 0.865 517 K CB 1.262 33.763 32.500 0.003 0.000 1.090 517 K HN 0.861 nan 8.250 nan 0.000 0.450 518 M N 2.079 121.712 119.600 0.055 0.000 2.755 518 M HA 0.414 4.886 4.480 -0.014 0.000 0.273 518 M C -1.279 175.081 176.300 0.100 0.000 1.278 518 M CA -1.168 54.217 55.300 0.141 0.000 0.819 518 M CB 1.037 33.755 32.600 0.197 0.000 1.694 518 M HN 0.278 nan 8.290 nan 0.000 0.460 519 L N 1.651 122.947 121.223 0.122 0.000 2.464 519 L HA 0.355 4.687 4.340 -0.014 0.000 0.264 519 L C 0.217 177.127 176.870 0.067 0.000 1.199 519 L CA -0.300 54.599 54.840 0.098 0.000 0.818 519 L CB 0.314 42.428 42.059 0.090 0.000 1.102 519 L HN 0.678 nan 8.230 nan 0.000 0.473 520 K N 0.491 120.921 120.400 0.050 0.000 2.098 520 K HA 0.061 4.373 4.320 -0.014 0.000 0.244 520 K C 0.376 176.997 176.600 0.035 0.000 1.014 520 K CA -0.688 55.618 56.287 0.031 0.000 0.917 520 K CB 0.706 33.217 32.500 0.019 0.000 1.072 520 K HN 0.433 nan 8.250 nan 0.000 0.477 521 D N 1.225 121.641 120.400 0.026 0.000 2.178 521 D HA -0.146 4.486 4.640 -0.014 0.000 0.201 521 D C 0.602 176.915 176.300 0.023 0.000 0.980 521 D CA 1.234 55.249 54.000 0.025 0.000 0.842 521 D CB 0.086 40.898 40.800 0.019 0.000 0.948 521 D HN 0.550 nan 8.370 nan 0.000 0.472 522 D N -0.530 119.884 120.400 0.022 0.000 2.460 522 D HA 0.163 4.794 4.640 -0.014 0.000 0.229 522 D C 0.149 176.465 176.300 0.026 0.000 1.170 522 D CA -0.319 53.693 54.000 0.020 0.000 0.827 522 D CB -0.626 40.184 40.800 0.016 0.000 0.973 522 D HN 0.076 nan 8.370 nan 0.000 0.496 523 A N 0.821 123.661 122.820 0.034 0.000 2.520 523 A HA 0.435 4.747 4.320 -0.014 0.000 0.235 523 A C 0.912 178.516 177.584 0.033 0.000 1.065 523 A CA 0.190 52.253 52.037 0.045 0.000 0.764 523 A CB 0.044 19.077 19.000 0.055 0.000 1.002 523 A HN 0.417 nan 8.150 nan 0.000 0.502 524 T N -1.377 113.198 114.554 0.035 0.000 2.948 524 T HA 0.421 4.762 4.350 -0.014 0.000 0.285 524 T C 0.890 175.596 174.700 0.009 0.000 1.019 524 T CA 0.108 62.218 62.100 0.018 0.000 1.013 524 T CB 1.319 70.196 68.868 0.015 0.000 1.117 524 T HN 0.726 nan 8.240 nan 0.000 0.533 525 E N 0.130 120.328 120.200 -0.004 0.000 2.110 525 E HA -0.204 4.138 4.350 -0.014 0.000 0.193 525 E C 1.830 178.412 176.600 -0.031 0.000 0.988 525 E CA 1.144 57.535 56.400 -0.015 0.000 0.804 525 E CB -0.058 29.631 29.700 -0.018 0.000 0.745 525 E HN 0.598 nan 8.360 nan 0.000 0.458 526 K N 1.028 121.407 120.400 -0.036 0.000 2.148 526 K HA -0.141 4.170 4.320 -0.014 0.000 0.204 526 K C 1.500 178.045 176.600 -0.092 0.000 1.050 526 K CA 1.721 57.969 56.287 -0.066 0.000 0.942 526 K CB -0.102 32.365 32.500 -0.056 0.000 0.724 526 K HN 0.147 nan 8.250 nan 0.000 0.446 527 D N 0.129 120.512 120.400 -0.029 0.000 2.117 527 D HA -0.160 4.471 4.640 -0.014 0.000 0.197 527 D C 1.765 178.056 176.300 -0.015 0.000 0.987 527 D CA 0.989 55.003 54.000 0.024 0.000 0.829 527 D CB -0.199 40.677 40.800 0.128 0.000 0.961 527 D HN 0.168 nan 8.370 nan 0.000 0.460 528 L N 0.633 121.851 121.223 -0.009 0.000 2.046 528 L HA -0.121 4.211 4.340 -0.014 0.000 0.208 528 L C 2.281 179.108 176.870 -0.072 0.000 1.077 528 L CA 1.635 56.468 54.840 -0.012 0.000 0.747 528 L CB -0.863 41.191 42.059 -0.008 0.000 0.896 528 L HN -0.090 nan 8.230 nan 0.000 0.432 529 S N -0.908 114.730 115.700 -0.103 0.000 2.383 529 S HA -0.208 4.254 4.470 -0.014 0.000 0.229 529 S C 1.741 176.213 174.600 -0.214 0.000 1.030 529 S CA 1.631 59.753 58.200 -0.130 0.000 1.002 529 S CB -0.484 62.645 63.200 -0.119 0.000 0.829 529 S HN 0.606 nan 8.310 nan 0.000 0.467 530 D N 0.812 120.998 120.400 -0.357 0.000 2.117 530 D HA -0.037 4.594 4.640 -0.014 0.000 0.198 530 D C 1.891 177.829 176.300 -0.604 0.000 0.982 530 D CA 0.766 54.368 54.000 -0.664 0.000 0.828 530 D CB -0.471 39.558 40.800 -1.285 0.000 0.967 530 D HN 0.368 nan 8.370 nan 0.000 0.464 531 L N 0.657 121.686 121.223 -0.322 0.000 2.056 531 L HA -0.108 4.224 4.340 -0.014 0.000 0.207 531 L C 2.221 179.087 176.870 -0.008 0.000 1.078 531 L CA 1.174 56.054 54.840 0.067 0.000 0.749 531 L CB -0.393 41.791 42.059 0.208 0.000 0.901 531 L HN -0.157 nan 8.230 nan 0.000 0.433 532 V N -1.169 118.709 119.914 -0.060 0.000 2.295 532 V HA -0.290 3.822 4.120 -0.014 0.000 0.246 532 V C 2.749 178.793 176.094 -0.083 0.000 1.049 532 V CA 1.913 64.176 62.300 -0.061 0.000 1.024 532 V CB -0.732 31.053 31.823 -0.064 0.000 0.648 532 V HN 0.632 nan 8.190 nan 0.000 0.447 533 S N -0.764 114.867 115.700 -0.115 0.000 2.368 533 S HA -0.284 4.178 4.470 -0.014 0.000 0.225 533 S C 2.092 176.637 174.600 -0.091 0.000 1.030 533 S CA 2.128 60.259 58.200 -0.115 0.000 0.999 533 S CB -0.301 62.809 63.200 -0.151 0.000 0.844 533 S HN 0.739 nan 8.310 nan 0.000 0.459 534 E N 0.153 120.313 120.200 -0.068 0.000 2.077 534 E HA -0.198 4.144 4.350 -0.014 0.000 0.193 534 E C 2.169 178.743 176.600 -0.043 0.000 0.989 534 E CA 1.366 57.775 56.400 0.014 0.000 0.800 534 E CB -0.309 29.483 29.700 0.153 0.000 0.746 534 E HN 0.694 nan 8.360 nan 0.000 0.452 535 M N 0.517 120.076 119.600 -0.069 0.000 2.086 535 M HA -0.175 4.297 4.480 -0.014 0.000 0.261 535 M C 1.802 177.970 176.300 -0.221 0.000 1.067 535 M CA 1.611 56.820 55.300 -0.150 0.000 1.116 535 M CB 0.022 32.549 32.600 -0.122 0.000 1.348 535 M HN -0.010 nan 8.290 nan 0.000 0.407 536 E N 0.312 120.415 120.200 -0.161 0.000 2.118 536 E HA -0.198 4.144 4.350 -0.014 0.000 0.195 536 E C 2.009 178.515 176.600 -0.156 0.000 0.992 536 E CA 1.290 57.596 56.400 -0.156 0.000 0.804 536 E CB -0.417 29.224 29.700 -0.100 0.000 0.741 536 E HN 0.548 nan 8.360 nan 0.000 0.458 537 M N -0.238 119.280 119.600 -0.136 0.000 2.086 537 M HA -0.046 4.426 4.480 -0.014 0.000 0.261 537 M C 2.304 178.467 176.300 -0.228 0.000 1.067 537 M CA 1.249 56.472 55.300 -0.127 0.000 1.116 537 M CB -0.747 31.820 32.600 -0.055 0.000 1.348 537 M HN 0.133 nan 8.290 nan 0.000 0.407 538 M N -0.735 118.671 119.600 -0.324 0.000 2.358 538 M HA -0.212 4.260 4.480 -0.014 0.000 0.264 538 M C 1.909 177.996 176.300 -0.356 0.000 1.064 538 M CA 1.320 56.366 55.300 -0.424 0.000 1.093 538 M CB -0.368 31.978 32.600 -0.422 0.000 1.401 538 M HN 0.196 nan 8.290 nan 0.000 0.440 539 K N -0.010 120.156 120.400 -0.390 0.000 2.031 539 K HA -0.007 4.305 4.320 -0.014 0.000 0.205 539 K C 1.860 178.442 176.600 -0.030 0.000 1.049 539 K CA 1.015 57.080 56.287 -0.371 0.000 0.939 539 K CB -0.004 32.249 32.500 -0.410 0.000 0.717 539 K HN 0.233 nan 8.250 nan 0.000 0.438 540 M N 0.534 120.104 119.600 -0.051 0.000 2.476 540 M HA -0.014 4.458 4.480 -0.014 0.000 0.262 540 M C 1.916 178.222 176.300 0.010 0.000 1.079 540 M CA 1.194 56.498 55.300 0.008 0.000 1.104 540 M CB -0.482 32.110 32.600 -0.013 0.000 1.409 540 M HN 0.155 nan 8.290 nan 0.000 0.467 541 I N -0.579 119.977 120.570 -0.023 0.000 2.406 541 I HA 0.037 4.199 4.170 -0.014 0.000 0.249 541 I C 1.448 177.655 176.117 0.149 0.000 1.122 541 I CA 0.744 62.045 61.300 0.001 0.000 1.431 541 I CB -0.308 37.642 38.000 -0.084 0.000 1.087 541 I HN 0.427 nan 8.210 nan 0.000 0.424 542 G N 1.213 110.123 108.800 0.182 0.000 2.587 542 G HA2 -0.177 3.775 3.960 -0.014 0.000 0.212 542 G HA3 -0.177 3.775 3.960 -0.014 0.000 0.212 542 G C -0.606 174.399 174.900 0.174 0.000 1.327 542 G CA -0.716 44.537 45.100 0.255 0.000 0.898 542 G HN 0.204 nan 8.290 nan 0.000 0.551 543 K N 0.338 120.737 120.400 -0.001 0.000 2.123 543 K HA 0.688 5.000 4.320 -0.014 0.000 0.259 543 K C -0.374 176.043 176.600 -0.304 0.000 0.960 543 K CA -0.862 55.229 56.287 -0.327 0.000 0.872 543 K CB 2.002 34.192 32.500 -0.516 0.000 1.079 543 K HN 0.773 nan 8.250 nan 0.000 0.440 544 H N 1.489 120.313 119.070 -0.409 0.000 3.112 544 H HA 0.058 4.606 4.556 -0.013 0.000 0.347 544 H C -0.179 174.992 175.328 -0.261 0.000 1.188 544 H CA -0.426 55.337 56.048 -0.475 0.000 1.240 544 H CB 1.946 31.283 29.762 -0.708 0.000 1.920 544 H HN 0.639 nan 8.280 nan 0.000 0.535 545 K N 2.448 122.480 120.400 -0.614 0.000 2.103 545 K HA -0.125 4.187 4.320 -0.014 0.000 0.207 545 K C 0.055 176.638 176.600 -0.027 0.000 1.048 545 K CA 1.964 58.083 56.287 -0.280 0.000 0.930 545 K CB 0.084 32.386 32.500 -0.330 0.000 0.716 545 K HN 0.483 nan 8.250 nan 0.000 0.444 546 N N 0.107 118.953 118.700 0.242 0.000 2.451 546 N HA 0.246 4.978 4.740 -0.014 0.000 0.264 546 N C -1.172 174.432 175.510 0.156 0.000 1.167 546 N CA -0.053 53.101 53.050 0.174 0.000 0.898 546 N CB 0.683 39.249 38.487 0.132 0.000 1.176 546 N HN 0.046 nan 8.380 nan 0.000 0.507 547 I N 0.476 121.151 120.570 0.175 0.000 2.569 547 I HA 0.275 4.437 4.170 -0.014 0.000 0.290 547 I C -0.601 175.625 176.117 0.182 0.000 1.088 547 I CA -1.190 60.235 61.300 0.208 0.000 1.047 547 I CB 2.060 40.204 38.000 0.240 0.000 1.237 547 I HN -0.055 nan 8.210 nan 0.000 0.421 548 I N 5.986 126.687 120.570 0.219 0.000 2.775 548 I HA -0.052 4.109 4.170 -0.014 0.000 0.290 548 I C 0.188 176.416 176.117 0.185 0.000 1.203 548 I CA 0.858 62.263 61.300 0.174 0.000 1.433 548 I CB -0.004 38.104 38.000 0.180 0.000 1.354 548 I HN 0.494 nan 8.210 nan 0.000 0.579 549 H N 6.801 125.889 119.070 0.031 0.000 2.457 549 H HA 0.351 4.899 4.556 -0.013 0.000 0.335 549 H C -0.916 174.414 175.328 0.003 0.000 1.115 549 H CA -1.329 54.727 56.048 0.014 0.000 1.219 549 H CB 1.455 31.239 29.762 0.037 0.000 1.471 549 H HN 0.541 nan 8.280 nan 0.000 0.491 550 L N 5.548 126.549 121.223 -0.371 0.000 2.367 550 L HA 0.064 4.396 4.340 -0.014 0.000 0.275 550 L C -0.179 176.431 176.870 -0.434 0.000 1.129 550 L CA 0.374 54.979 54.840 -0.393 0.000 0.839 550 L CB 0.361 42.119 42.059 -0.501 0.000 1.133 550 L HN 0.727 nan 8.230 nan 0.000 0.453 551 L N 4.554 125.668 121.223 -0.182 0.000 2.575 551 L HA 0.549 4.880 4.340 -0.014 0.000 0.228 551 L C 0.895 177.826 176.870 0.101 0.000 1.075 551 L CA 0.350 55.151 54.840 -0.065 0.000 0.867 551 L CB -0.010 41.977 42.059 -0.120 0.000 1.097 551 L HN 0.868 nan 8.230 nan 0.000 0.485 552 G N -0.183 108.690 108.800 0.122 0.000 2.341 552 G HA2 0.530 4.482 3.960 -0.014 0.000 0.293 552 G HA3 0.530 4.482 3.960 -0.014 0.000 0.293 552 G C -2.163 172.819 174.900 0.137 0.000 1.298 552 G CA -0.021 45.226 45.100 0.246 0.000 0.868 552 G HN 0.141 nan 8.290 nan 0.000 0.540 553 A N -1.713 121.237 122.820 0.217 0.000 2.604 553 A HA 0.659 4.971 4.320 -0.014 0.000 0.295 553 A C -0.894 176.817 177.584 0.212 0.000 1.067 553 A CA -0.083 52.058 52.037 0.172 0.000 0.683 553 A CB 1.054 20.107 19.000 0.089 0.000 1.281 553 A HN 1.860 nan 8.150 nan 0.000 0.407 554 C N 2.140 121.553 119.300 0.188 0.000 2.239 554 C HA 0.613 5.065 4.460 -0.014 0.000 0.323 554 C C 1.580 176.572 174.990 0.003 0.000 1.205 554 C CA 0.342 59.427 59.018 0.112 0.000 1.584 554 C CB -0.494 27.312 27.740 0.109 0.000 2.201 554 C HN 0.989 nan 8.230 nan 0.000 0.475 555 T N -1.373 113.188 114.554 0.012 0.000 2.975 555 T HA 0.120 4.461 4.350 -0.014 0.000 0.261 555 T C 0.323 175.007 174.700 -0.026 0.000 0.984 555 T CA 0.160 62.252 62.100 -0.013 0.000 0.911 555 T CB 0.162 69.039 68.868 0.015 0.000 1.127 555 T HN 0.532 nan 8.240 nan 0.000 0.514 556 Q N 3.011 122.798 119.800 -0.021 0.000 2.241 556 Q HA 0.334 4.666 4.340 -0.014 0.000 0.254 556 Q C -0.658 175.317 176.000 -0.042 0.000 0.917 556 Q CA -0.095 55.694 55.803 -0.024 0.000 0.919 556 Q CB 1.154 29.886 28.738 -0.010 0.000 1.237 556 Q HN 0.769 nan 8.270 nan 0.000 0.434 557 D N 0.108 120.485 120.400 -0.039 0.000 3.306 557 D HA 0.008 4.640 4.640 -0.014 0.000 0.194 557 D C 0.176 176.439 176.300 -0.063 0.000 1.231 557 D CA 1.350 55.325 54.000 -0.043 0.000 0.840 557 D CB -0.888 39.894 40.800 -0.031 0.000 0.851 557 D HN 0.828 nan 8.370 nan 0.000 0.406 558 G N 0.517 109.265 108.800 -0.086 0.000 2.352 558 G HA2 0.393 4.345 3.960 -0.014 0.000 0.302 558 G HA3 0.393 4.345 3.960 -0.014 0.000 0.302 558 G C -3.004 171.780 174.900 -0.193 0.000 1.370 558 G CA -0.713 44.309 45.100 -0.130 0.000 0.918 558 G HN 0.424 nan 8.290 nan 0.000 0.610 559 P HA 0.383 nan 4.420 nan 0.000 0.270 559 P C -0.352 176.683 177.300 -0.442 0.000 1.223 559 P CA -0.404 62.520 63.100 -0.294 0.000 0.785 559 P CB 1.035 32.592 31.700 -0.238 0.000 0.923 560 L N 3.025 124.127 121.223 -0.203 0.000 2.313 560 L HA 0.253 4.585 4.340 -0.014 0.000 0.282 560 L C -1.052 175.864 176.870 0.077 0.000 1.092 560 L CA -0.191 54.590 54.840 -0.098 0.000 0.831 560 L CB -0.943 41.114 42.059 -0.003 0.000 1.159 560 L HN 0.149 nan 8.230 nan 0.000 0.442 561 Y N 4.596 124.916 120.300 0.033 0.000 2.331 561 Y HA 0.507 5.049 4.550 -0.014 0.000 0.334 561 Y C -0.254 175.656 175.900 0.016 0.000 0.960 561 Y CA -1.382 56.734 58.100 0.028 0.000 1.130 561 Y CB 1.853 40.338 38.460 0.041 0.000 1.164 561 Y HN 0.246 nan 8.280 nan 0.000 0.458 562 V N 5.928 125.937 119.914 0.157 0.000 2.328 562 V HA 0.380 4.492 4.120 -0.014 0.000 0.278 562 V C 0.065 176.166 176.094 0.010 0.000 1.021 562 V CA -0.725 61.608 62.300 0.054 0.000 0.838 562 V CB 0.739 32.580 31.823 0.030 0.000 0.999 562 V HN 0.548 nan 8.190 nan 0.000 0.447 563 I N 6.500 127.058 120.570 -0.019 0.000 2.325 563 I HA 0.537 4.698 4.170 -0.014 0.000 0.291 563 I C 0.072 176.136 176.117 -0.087 0.000 1.019 563 I CA -0.421 60.834 61.300 -0.075 0.000 1.302 563 I CB 1.321 39.232 38.000 -0.149 0.000 1.401 563 I HN 0.528 nan 8.210 nan 0.000 0.485 564 V N 2.777 122.652 119.914 -0.064 0.000 3.126 564 V HA 0.569 4.681 4.120 -0.014 0.000 0.314 564 V C -0.254 175.834 176.094 -0.010 0.000 1.138 564 V CA -0.964 61.305 62.300 -0.050 0.000 1.034 564 V CB 1.879 33.691 31.823 -0.017 0.000 1.075 564 V HN 0.836 nan 8.190 nan 0.000 0.442 565 E N 1.375 121.585 120.200 0.016 0.000 2.418 565 E HA 0.195 4.537 4.350 -0.014 0.000 0.261 565 E C -1.213 175.449 176.600 0.104 0.000 1.070 565 E CA -0.334 56.101 56.400 0.058 0.000 0.931 565 E CB 0.484 30.225 29.700 0.069 0.000 0.954 565 E HN 0.819 nan 8.360 nan 0.000 0.439 566 Y N 1.273 121.561 120.300 -0.020 0.000 2.326 566 Y HA 0.437 4.979 4.550 -0.013 0.000 0.337 566 Y C -0.863 175.029 175.900 -0.013 0.000 1.023 566 Y CA -1.169 56.918 58.100 -0.021 0.000 1.143 566 Y CB 1.107 39.550 38.460 -0.028 0.000 1.183 566 Y HN 0.620 nan 8.280 nan 0.000 0.485 567 A N 4.426 126.933 122.820 -0.521 0.000 2.273 567 A HA 0.386 4.698 4.320 -0.014 0.000 0.320 567 A C 0.854 177.930 177.584 -0.847 0.000 1.358 567 A CA -0.038 51.691 52.037 -0.513 0.000 0.910 567 A CB -0.179 18.672 19.000 -0.248 0.000 1.159 567 A HN 1.001 nan 8.150 nan 0.000 0.526 568 S N 2.221 117.398 115.700 -0.870 0.000 2.500 568 S HA -0.118 4.344 4.470 -0.014 0.000 0.239 568 S C 0.956 175.421 174.600 -0.224 0.000 0.989 568 S CA 1.337 59.168 58.200 -0.614 0.000 0.951 568 S CB -0.256 62.796 63.200 -0.245 0.000 0.759 568 S HN 0.694 nan 8.310 nan 0.000 0.523 569 K N 1.279 121.571 120.400 -0.180 0.000 2.399 569 K HA 0.408 4.720 4.320 -0.014 0.000 0.204 569 K C 1.012 177.607 176.600 -0.007 0.000 1.023 569 K CA 0.163 56.428 56.287 -0.036 0.000 1.127 569 K CB 0.469 32.986 32.500 0.028 0.000 0.856 569 K HN 0.460 nan 8.250 nan 0.000 0.514 570 G N 2.733 111.496 108.800 -0.062 0.000 2.750 570 G HA2 -0.312 3.640 3.960 -0.014 0.000 0.228 570 G HA3 -0.312 3.640 3.960 -0.014 0.000 0.228 570 G C -0.532 174.349 174.900 -0.032 0.000 1.367 570 G CA -0.350 44.736 45.100 -0.023 0.000 0.871 570 G HN 0.554 nan 8.290 nan 0.000 0.560 571 N N -0.611 118.083 118.700 -0.010 0.000 2.482 571 N HA 0.388 5.120 4.740 -0.014 0.000 0.260 571 N C 1.394 176.911 175.510 0.012 0.000 1.236 571 N CA 0.082 53.121 53.050 -0.018 0.000 0.938 571 N CB 0.833 39.311 38.487 -0.015 0.000 1.128 571 N HN 1.010 nan 8.380 nan 0.000 0.448 572 L N 0.700 121.915 121.223 -0.014 0.000 2.043 572 L HA -0.134 4.198 4.340 -0.014 0.000 0.212 572 L C 2.468 179.397 176.870 0.098 0.000 1.075 572 L CA 1.742 56.595 54.840 0.022 0.000 0.752 572 L CB -0.701 41.342 42.059 -0.026 0.000 0.891 572 L HN 0.805 nan 8.230 nan 0.000 0.432 573 R N -0.496 120.045 120.500 0.068 0.000 2.083 573 R HA -0.223 4.108 4.340 -0.014 0.000 0.237 573 R C 2.214 178.561 176.300 0.078 0.000 1.137 573 R CA 2.106 58.255 56.100 0.080 0.000 0.951 573 R CB -0.337 30.014 30.300 0.084 0.000 0.851 573 R HN 0.601 nan 8.270 nan 0.000 0.434 574 E N 0.076 120.322 120.200 0.076 0.000 2.072 574 E HA -0.233 4.109 4.350 -0.014 0.000 0.191 574 E C 1.591 178.238 176.600 0.079 0.000 0.985 574 E CA 1.289 57.728 56.400 0.064 0.000 0.801 574 E CB -1.101 28.633 29.700 0.055 0.000 0.750 574 E HN 0.644 nan 8.360 nan 0.000 0.452 575 Y N 0.953 121.239 120.300 -0.024 0.000 2.081 575 Y HA -0.192 4.350 4.550 -0.014 0.000 0.280 575 Y C 2.268 178.147 175.900 -0.036 0.000 1.163 575 Y CA 2.306 60.386 58.100 -0.033 0.000 1.135 575 Y CB -0.276 38.159 38.460 -0.042 0.000 0.970 575 Y HN 0.188 nan 8.280 nan 0.000 0.498 576 L N -0.182 121.076 121.223 0.059 0.000 2.056 576 L HA -0.190 4.142 4.340 -0.014 0.000 0.207 576 L C 2.552 179.369 176.870 -0.088 0.000 1.078 576 L CA 1.457 56.264 54.840 -0.055 0.000 0.749 576 L CB -0.534 41.534 42.059 0.015 0.000 0.901 576 L HN 0.152 nan 8.230 nan 0.000 0.433 577 R N 0.139 120.616 120.500 -0.039 0.000 2.148 577 R HA -0.073 4.259 4.340 -0.014 0.000 0.227 577 R C 2.210 178.475 176.300 -0.058 0.000 1.103 577 R CA 1.133 57.212 56.100 -0.035 0.000 0.983 577 R CB -0.372 29.928 30.300 -0.000 0.000 0.874 577 R HN 0.329 nan 8.270 nan 0.000 0.451 578 A N 1.001 123.769 122.820 -0.087 0.000 2.123 578 A HA -0.011 4.301 4.320 -0.014 0.000 0.214 578 A C 1.454 178.956 177.584 -0.136 0.000 1.152 578 A CA 0.482 52.461 52.037 -0.098 0.000 0.728 578 A CB 0.090 19.033 19.000 -0.096 0.000 0.814 578 A HN 0.142 nan 8.150 nan 0.000 0.464 579 R N -0.034 120.352 120.500 -0.189 0.000 2.694 579 R HA 0.206 4.538 4.340 -0.014 0.000 0.334 579 R C -0.460 175.764 176.300 -0.126 0.000 1.143 579 R CA -0.206 55.778 56.100 -0.193 0.000 1.073 579 R CB 0.278 30.387 30.300 -0.319 0.000 1.366 579 R HN 0.276 nan 8.270 nan 0.000 0.577 580 R N 1.558 122.003 120.500 -0.092 0.000 2.265 580 R HA 0.227 4.559 4.340 -0.014 0.000 0.314 580 R C -1.770 174.500 176.300 -0.050 0.000 1.053 580 R CA -1.509 54.553 56.100 -0.065 0.000 0.931 580 R CB 0.425 30.695 30.300 -0.051 0.000 1.024 580 R HN 0.004 nan 8.270 nan 0.000 0.457 597 Q N 2.020 121.782 119.800 -0.064 0.000 2.450 597 Q HA 0.556 4.888 4.340 -0.014 0.000 0.294 597 Q C 0.759 176.723 176.000 -0.060 0.000 1.129 597 Q CA 0.549 56.312 55.803 -0.066 0.000 0.970 597 Q CB -0.046 28.668 28.738 -0.040 0.000 1.294 597 Q HN 0.766 nan 8.270 nan 0.000 0.453 598 M N 2.325 121.888 119.600 -0.062 0.000 2.233 598 M HA 0.348 4.820 4.480 -0.014 0.000 0.355 598 M C 0.527 176.826 176.300 -0.002 0.000 1.191 598 M CA -0.326 54.949 55.300 -0.042 0.000 1.101 598 M CB 1.026 33.586 32.600 -0.066 0.000 1.592 598 M HN 1.017 nan 8.290 nan 0.000 0.461 599 T N -1.160 113.406 114.554 0.019 0.000 2.912 599 T HA 0.348 4.690 4.350 -0.014 0.000 0.280 599 T C 0.913 175.676 174.700 0.105 0.000 0.989 599 T CA -0.660 61.482 62.100 0.070 0.000 0.995 599 T CB 1.039 69.950 68.868 0.070 0.000 1.077 599 T HN 0.508 nan 8.240 nan 0.000 0.531 600 F N 1.295 121.269 119.950 0.040 0.000 2.095 600 F HA -0.005 4.513 4.527 -0.015 0.000 0.298 600 F C 2.452 178.309 175.800 0.094 0.000 1.104 600 F CA 1.922 59.977 58.000 0.090 0.000 1.232 600 F CB -0.326 38.725 39.000 0.085 0.000 0.987 600 F HN 0.730 nan 8.300 nan 0.000 0.475 601 K N 0.226 120.634 120.400 0.012 0.000 2.063 601 K HA -0.214 4.097 4.320 -0.014 0.000 0.208 601 K C 1.853 178.384 176.600 -0.114 0.000 1.048 601 K CA 1.958 58.194 56.287 -0.086 0.000 0.928 601 K CB -0.417 32.102 32.500 0.032 0.000 0.713 601 K HN 0.303 nan 8.250 nan 0.000 0.442 602 D N 0.989 121.352 120.400 -0.061 0.000 2.092 602 D HA -0.206 4.426 4.640 -0.014 0.000 0.193 602 D C 2.075 178.303 176.300 -0.119 0.000 0.994 602 D CA 1.301 55.270 54.000 -0.052 0.000 0.828 602 D CB -0.270 40.522 40.800 -0.015 0.000 0.963 602 D HN 0.262 nan 8.370 nan 0.000 0.450 603 L N 0.720 121.815 121.223 -0.213 0.000 2.012 603 L HA -0.168 4.164 4.340 -0.014 0.000 0.210 603 L C 2.700 179.364 176.870 -0.344 0.000 1.073 603 L CA 0.746 55.336 54.840 -0.417 0.000 0.748 603 L CB -0.583 41.069 42.059 -0.679 0.000 0.891 603 L HN -0.066 nan 8.230 nan 0.000 0.431 604 V N -1.054 118.713 119.914 -0.244 0.000 2.407 604 V HA -0.275 3.837 4.120 -0.014 0.000 0.248 604 V C 2.700 178.799 176.094 0.008 0.000 1.055 604 V CA 1.928 64.184 62.300 -0.073 0.000 1.049 604 V CB -0.283 31.406 31.823 -0.224 0.000 0.662 604 V HN 0.446 nan 8.190 nan 0.000 0.455 605 S N -1.031 114.653 115.700 -0.027 0.000 2.356 605 S HA -0.234 4.227 4.470 -0.014 0.000 0.223 605 S C 2.136 176.791 174.600 0.092 0.000 1.032 605 S CA 2.015 60.252 58.200 0.061 0.000 1.005 605 S CB -0.544 62.671 63.200 0.024 0.000 0.867 605 S HN 0.671 nan 8.310 nan 0.000 0.449 606 C N 1.277 120.577 119.300 0.000 0.000 2.398 606 C HA -0.086 4.366 4.460 -0.014 0.000 0.276 606 C C 2.882 177.888 174.990 0.026 0.000 1.222 606 C CA 1.613 60.618 59.018 -0.021 0.000 1.746 606 C CB -1.888 25.798 27.740 -0.091 0.000 2.039 606 C HN 0.685 nan 8.230 nan 0.000 0.470 607 T N -0.273 114.305 114.554 0.040 0.000 2.708 607 T HA -0.228 4.113 4.350 -0.014 0.000 0.266 607 T C 1.577 176.456 174.700 0.298 0.000 1.037 607 T CA 1.957 64.146 62.100 0.149 0.000 1.146 607 T CB -0.568 68.419 68.868 0.199 0.000 0.865 607 T HN 0.651 nan 8.240 nan 0.000 0.435 608 Y N 2.121 122.503 120.300 0.136 0.000 2.128 608 Y HA -0.216 4.324 4.550 -0.016 0.000 0.284 608 Y C 2.518 178.488 175.900 0.117 0.000 1.154 608 Y CA 1.446 59.621 58.100 0.125 0.000 1.149 608 Y CB -0.604 37.897 38.460 0.069 0.000 0.976 608 Y HN 0.260 nan 8.280 nan 0.000 0.505 609 Q N -0.068 119.719 119.800 -0.023 0.000 2.096 609 Q HA -0.196 4.136 4.340 -0.014 0.000 0.204 609 Q C 2.324 178.284 176.000 -0.068 0.000 0.982 609 Q CA 2.156 57.890 55.803 -0.115 0.000 0.850 609 Q CB -0.326 28.413 28.738 0.001 0.000 0.901 609 Q HN 0.520 nan 8.270 nan 0.000 0.422 610 L N -0.022 121.232 121.223 0.052 0.000 2.141 610 L HA -0.127 4.205 4.340 -0.014 0.000 0.209 610 L C 2.483 179.450 176.870 0.162 0.000 1.094 610 L CA 0.752 55.672 54.840 0.133 0.000 0.763 610 L CB -0.548 41.630 42.059 0.198 0.000 0.908 610 L HN 0.205 nan 8.230 nan 0.000 0.437 611 A N 0.207 123.128 122.820 0.169 0.000 1.898 611 A HA -0.233 4.079 4.320 -0.014 0.000 0.216 611 A C 2.448 179.885 177.584 -0.246 0.000 1.181 611 A CA 1.666 53.600 52.037 -0.173 0.000 0.620 611 A CB -0.529 18.436 19.000 -0.058 0.000 0.819 611 A HN 0.330 nan 8.150 nan 0.000 0.442 612 R N -0.598 119.746 120.500 -0.261 0.000 2.096 612 R HA -0.098 4.234 4.340 -0.014 0.000 0.235 612 R C 2.233 178.381 176.300 -0.254 0.000 1.127 612 R CA 1.477 57.429 56.100 -0.246 0.000 0.968 612 R CB -0.623 29.475 30.300 -0.336 0.000 0.861 612 R HN 0.467 nan 8.270 nan 0.000 0.440 613 G N 0.566 109.217 108.800 -0.249 0.000 2.418 613 G HA2 -0.228 3.724 3.960 -0.014 0.000 0.217 613 G HA3 -0.228 3.724 3.960 -0.014 0.000 0.217 613 G C 1.333 176.027 174.900 -0.344 0.000 1.158 613 G CA 0.519 45.403 45.100 -0.359 0.000 0.771 613 G HN 0.166 nan 8.290 nan 0.000 0.545 614 M N 0.580 119.921 119.600 -0.431 0.000 2.229 614 M HA 0.048 4.520 4.480 -0.014 0.000 0.264 614 M C 2.211 178.093 176.300 -0.695 0.000 1.063 614 M CA 0.842 55.691 55.300 -0.751 0.000 1.114 614 M CB -0.820 30.860 32.600 -1.534 0.000 1.387 614 M HN 0.508 nan 8.290 nan 0.000 0.420 615 E N -0.453 119.491 120.200 -0.426 0.000 2.077 615 E HA -0.254 4.088 4.350 -0.014 0.000 0.193 615 E C 2.079 178.603 176.600 -0.127 0.000 0.989 615 E CA 1.265 57.571 56.400 -0.157 0.000 0.800 615 E CB -0.267 29.401 29.700 -0.053 0.000 0.746 615 E HN 0.529 nan 8.360 nan 0.000 0.452 616 Y N 0.523 120.658 120.300 -0.276 0.000 2.163 616 Y HA -0.219 4.323 4.550 -0.014 0.000 0.288 616 Y C 2.151 177.953 175.900 -0.162 0.000 1.136 616 Y CA 1.379 59.346 58.100 -0.222 0.000 1.147 616 Y CB -0.227 37.984 38.460 -0.414 0.000 0.987 616 Y HN 0.133 nan 8.280 nan 0.000 0.509 617 L N 0.765 121.843 121.223 -0.242 0.000 2.012 617 L HA -0.202 4.130 4.340 -0.014 0.000 0.210 617 L C 2.614 179.378 176.870 -0.177 0.000 1.073 617 L CA 2.177 56.904 54.840 -0.188 0.000 0.748 617 L CB -1.320 40.725 42.059 -0.023 0.000 0.891 617 L HN 0.359 nan 8.230 nan 0.000 0.431 618 A N -1.224 121.482 122.820 -0.190 0.000 1.908 618 A HA -0.235 4.077 4.320 -0.014 0.000 0.218 618 A C 2.418 179.803 177.584 -0.330 0.000 1.181 618 A CA 2.064 53.925 52.037 -0.292 0.000 0.627 618 A CB -1.075 17.753 19.000 -0.287 0.000 0.818 618 A HN 0.630 nan 8.150 nan 0.000 0.445 619 S N -1.161 114.383 115.700 -0.259 0.000 2.507 619 S HA -0.084 4.378 4.470 -0.014 0.000 0.235 619 S C 1.335 175.815 174.600 -0.200 0.000 0.988 619 S CA 0.995 59.075 58.200 -0.200 0.000 0.944 619 S CB -0.161 62.948 63.200 -0.151 0.000 0.762 619 S HN 0.541 nan 8.310 nan 0.000 0.526 620 Q N 1.023 120.664 119.800 -0.264 0.000 2.280 620 Q HA 0.254 4.585 4.340 -0.014 0.000 0.202 620 Q C -0.209 175.759 176.000 -0.053 0.000 0.903 620 Q CA 0.075 55.753 55.803 -0.208 0.000 0.948 620 Q CB -0.153 28.386 28.738 -0.332 0.000 1.058 620 Q HN 0.692 nan 8.270 nan 0.000 0.493 621 K N -0.505 119.907 120.400 0.020 0.000 3.129 621 K HA -0.184 4.128 4.320 -0.014 0.000 0.273 621 K C -0.239 176.476 176.600 0.193 0.000 1.123 621 K CA 0.650 57.038 56.287 0.168 0.000 0.800 621 K CB -2.336 30.226 32.500 0.102 0.000 1.238 621 K HN 0.353 nan 8.250 nan 0.000 0.492 622 C N 1.320 120.742 119.300 0.204 0.000 2.322 622 C HA 0.688 5.140 4.460 -0.014 0.000 0.324 622 C C 0.244 175.389 174.990 0.258 0.000 1.284 622 C CA -1.046 58.076 59.018 0.173 0.000 1.606 622 C CB 0.047 27.858 27.740 0.119 0.000 2.251 622 C HN 0.376 nan 8.230 nan 0.000 0.502 623 I N 4.851 125.529 120.570 0.180 0.000 2.359 623 I HA 0.348 4.510 4.170 -0.014 0.000 0.294 623 I C 1.125 177.314 176.117 0.119 0.000 0.987 623 I CA -0.412 61.018 61.300 0.217 0.000 1.225 623 I CB 0.966 39.072 38.000 0.177 0.000 1.366 623 I HN 0.792 nan 8.210 nan 0.000 0.466 624 H N 6.635 125.758 119.070 0.090 0.000 2.343 624 H HA 0.036 4.584 4.556 -0.014 0.000 0.303 624 H C 0.969 176.227 175.328 -0.118 0.000 1.068 624 H CA 1.843 57.875 56.048 -0.027 0.000 1.359 624 H CB 0.419 30.153 29.762 -0.047 0.000 1.402 624 H HN 0.811 nan 8.280 nan 0.000 0.515 625 R N -0.769 119.769 120.500 0.064 0.000 3.884 625 R HA -0.182 4.149 4.340 -0.014 0.000 0.464 625 R C -0.309 176.057 176.300 0.111 0.000 0.963 625 R CA 1.324 57.331 56.100 -0.155 0.000 1.408 625 R CB -1.413 28.549 30.300 -0.564 0.000 2.054 625 R HN 0.305 nan 8.270 nan 0.000 0.522 626 D N 0.133 120.718 120.400 0.307 0.000 2.908 626 D HA 0.179 4.811 4.640 -0.014 0.000 0.361 626 D C -1.058 175.360 176.300 0.197 0.000 1.416 626 D CA -0.424 53.697 54.000 0.203 0.000 0.796 626 D CB 0.344 41.168 40.800 0.041 0.000 1.185 626 D HN -0.036 nan 8.370 nan 0.000 0.451 627 L N 1.590 122.910 121.223 0.162 0.000 2.410 627 L HA 0.625 4.957 4.340 -0.014 0.000 0.273 627 L C -0.083 176.772 176.870 -0.024 0.000 1.144 627 L CA 0.277 55.086 54.840 -0.052 0.000 0.863 627 L CB 0.596 42.718 42.059 0.106 0.000 1.140 627 L HN 0.276 nan 8.230 nan 0.000 0.463 628 A N 3.432 126.175 122.820 -0.128 0.000 2.569 628 A HA 0.624 4.936 4.320 -0.014 0.000 0.292 628 A C 0.411 177.953 177.584 -0.068 0.000 1.032 628 A CA -0.116 51.822 52.037 -0.164 0.000 0.669 628 A CB -0.029 18.465 19.000 -0.842 0.000 1.290 628 A HN 0.890 nan 8.150 nan 0.000 0.422 629 A N 0.865 123.724 122.820 0.066 0.000 1.940 629 A HA -0.167 4.145 4.320 -0.014 0.000 0.219 629 A C 1.906 179.483 177.584 -0.011 0.000 1.176 629 A CA 2.172 54.234 52.037 0.043 0.000 0.631 629 A CB -0.631 18.439 19.000 0.116 0.000 0.814 629 A HN 1.215 nan 8.150 nan 0.000 0.446 630 R N -0.404 120.069 120.500 -0.044 0.000 2.237 630 R HA 0.006 4.338 4.340 -0.014 0.000 0.219 630 R C 0.722 176.973 176.300 -0.081 0.000 1.080 630 R CA 1.608 57.671 56.100 -0.061 0.000 0.995 630 R CB -0.647 29.597 30.300 -0.093 0.000 0.875 630 R HN 0.601 nan 8.270 nan 0.000 0.462 631 N N 0.476 119.112 118.700 -0.107 0.000 2.279 631 N HA 0.136 4.868 4.740 -0.014 0.000 0.226 631 N C -1.268 174.191 175.510 -0.085 0.000 1.126 631 N CA -0.359 52.635 53.050 -0.093 0.000 0.846 631 N CB 1.205 39.632 38.487 -0.100 0.000 1.050 631 N HN -0.072 nan 8.380 nan 0.000 0.502 632 V N 1.760 121.630 119.914 -0.072 0.000 2.540 632 V HA 0.435 4.547 4.120 -0.014 0.000 0.302 632 V C -0.222 175.831 176.094 -0.067 0.000 1.035 632 V CA -0.690 61.569 62.300 -0.068 0.000 0.873 632 V CB 2.205 33.985 31.823 -0.073 0.000 0.992 632 V HN 0.097 nan 8.190 nan 0.000 0.428 633 L N 4.272 125.455 121.223 -0.067 0.000 2.322 633 L HA 0.762 5.093 4.340 -0.014 0.000 0.269 633 L C -0.536 176.245 176.870 -0.148 0.000 1.012 633 L CA -0.969 53.816 54.840 -0.092 0.000 0.815 633 L CB 2.137 44.157 42.059 -0.065 0.000 1.295 633 L HN 0.471 nan 8.230 nan 0.000 0.438 634 V N 0.981 120.771 119.914 -0.207 0.000 2.483 634 V HA 0.483 4.595 4.120 -0.014 0.000 0.297 634 V C 0.207 176.157 176.094 -0.239 0.000 1.027 634 V CA -0.210 61.915 62.300 -0.292 0.000 0.855 634 V CB 1.925 33.395 31.823 -0.588 0.000 0.995 634 V HN 0.926 nan 8.190 nan 0.000 0.424 635 T N 2.301 116.738 114.554 -0.195 0.000 2.732 635 T HA 0.240 4.582 4.350 -0.014 0.000 0.287 635 T C 1.009 175.626 174.700 -0.138 0.000 0.993 635 T CA 0.721 62.718 62.100 -0.171 0.000 0.966 635 T CB 0.796 69.594 68.868 -0.117 0.000 1.047 635 T HN 0.792 nan 8.240 nan 0.000 0.527 636 E N 0.338 120.472 120.200 -0.110 0.000 2.204 636 E HA -0.140 4.202 4.350 -0.014 0.000 0.195 636 E C 1.511 178.091 176.600 -0.034 0.000 0.990 636 E CA 1.574 57.940 56.400 -0.057 0.000 0.821 636 E CB -0.623 29.057 29.700 -0.033 0.000 0.750 636 E HN 0.758 nan 8.360 nan 0.000 0.477 637 N N 0.312 118.986 118.700 -0.044 0.000 2.370 637 N HA 0.037 4.769 4.740 -0.014 0.000 0.198 637 N C -0.523 174.962 175.510 -0.041 0.000 1.156 637 N CA 0.247 53.279 53.050 -0.030 0.000 0.839 637 N CB 0.153 38.623 38.487 -0.029 0.000 0.989 637 N HN 0.109 nan 8.380 nan 0.000 0.468 638 N N 0.008 118.666 118.700 -0.070 0.000 2.714 638 N HA -0.148 4.584 4.740 -0.014 0.000 0.250 638 N C -0.944 174.487 175.510 -0.132 0.000 1.117 638 N CA 0.454 53.434 53.050 -0.117 0.000 0.719 638 N CB -1.372 37.100 38.487 -0.024 0.000 1.081 638 N HN 0.029 nan 8.380 nan 0.000 0.557 639 V N 1.700 121.546 119.914 -0.115 0.000 2.498 639 V HA 0.240 4.352 4.120 -0.014 0.000 0.279 639 V C 1.006 177.030 176.094 -0.116 0.000 1.048 639 V CA -0.342 61.904 62.300 -0.090 0.000 0.967 639 V CB 1.429 33.214 31.823 -0.063 0.000 0.988 639 V HN 0.091 nan 8.190 nan 0.000 0.473 640 M N 5.597 125.140 119.600 -0.095 0.000 2.200 640 M HA 0.375 4.847 4.480 -0.014 0.000 0.355 640 M C -0.204 176.068 176.300 -0.045 0.000 1.283 640 M CA -0.018 55.225 55.300 -0.094 0.000 1.124 640 M CB 0.442 33.000 32.600 -0.071 0.000 1.625 640 M HN 0.434 nan 8.290 nan 0.000 0.463 641 K N 4.553 124.928 120.400 -0.043 0.000 2.502 641 K HA 0.535 4.847 4.320 -0.014 0.000 0.254 641 K C -0.583 176.035 176.600 0.029 0.000 0.947 641 K CA -0.470 55.825 56.287 0.013 0.000 0.834 641 K CB 1.863 34.372 32.500 0.015 0.000 1.112 641 K HN 0.687 nan 8.250 nan 0.000 0.427 642 I N 2.593 123.202 120.570 0.065 0.000 2.533 642 I HA 0.078 4.240 4.170 -0.014 0.000 0.284 642 I C 0.664 176.869 176.117 0.146 0.000 1.109 642 I CA 0.260 61.577 61.300 0.027 0.000 1.412 642 I CB 0.773 38.782 38.000 0.015 0.000 1.396 642 I HN 0.643 nan 8.210 nan 0.000 0.543 643 A N 4.593 127.436 122.820 0.038 0.000 2.539 643 A HA 0.494 4.805 4.320 -0.014 0.000 0.272 643 A C -0.264 177.305 177.584 -0.025 0.000 1.286 643 A CA -0.423 51.702 52.037 0.146 0.000 0.792 643 A CB 0.915 19.983 19.000 0.112 0.000 1.355 643 A HN 0.715 nan 8.150 nan 0.000 0.472 644 D N -1.416 119.034 120.400 0.084 0.000 3.133 644 D HA -0.134 4.498 4.640 -0.014 0.000 0.239 644 D C -0.877 175.327 176.300 -0.161 0.000 1.136 644 D CA 0.524 54.534 54.000 0.016 0.000 0.898 644 D CB -0.886 39.899 40.800 -0.026 0.000 0.959 644 D HN 0.400 nan 8.370 nan 0.000 0.415 645 F N -0.166 119.769 119.950 -0.025 0.000 2.701 645 F HA 0.286 4.804 4.527 -0.015 0.000 0.295 645 F C 2.280 178.023 175.800 -0.095 0.000 1.165 645 F CA 0.259 58.167 58.000 -0.153 0.000 1.399 645 F CB 0.418 39.364 39.000 -0.090 0.000 0.996 645 F HN 0.295 nan 8.300 nan 0.000 0.513 646 G N -0.141 108.741 108.800 0.137 0.000 2.470 646 G HA2 -0.146 3.805 3.960 -0.014 0.000 0.220 646 G HA3 -0.146 3.805 3.960 -0.014 0.000 0.220 646 G C 1.391 176.269 174.900 -0.037 0.000 1.121 646 G CA 0.673 45.892 45.100 0.199 0.000 0.766 646 G HN 0.448 nan 8.290 nan 0.000 0.553 647 L N 0.003 121.160 121.223 -0.109 0.000 2.858 647 L HA 0.425 4.757 4.340 -0.014 0.000 0.251 647 L C 1.564 178.307 176.870 -0.212 0.000 1.149 647 L CA -0.405 54.337 54.840 -0.164 0.000 0.955 647 L CB 0.392 42.360 42.059 -0.152 0.000 1.289 647 L HN 0.151 nan 8.230 nan 0.000 0.542 648 A N 1.158 123.849 122.820 -0.215 0.000 2.520 648 A HA 0.415 4.727 4.320 -0.014 0.000 0.235 648 A C 0.134 177.661 177.584 -0.096 0.000 1.065 648 A CA 0.487 52.432 52.037 -0.153 0.000 0.764 648 A CB 0.186 19.200 19.000 0.023 0.000 1.002 648 A HN 0.238 nan 8.150 nan 0.000 0.502 649 R N 0.688 121.141 120.500 -0.078 0.000 2.764 649 R HA 0.283 4.615 4.340 -0.014 0.000 0.270 649 R C -1.302 174.984 176.300 -0.024 0.000 1.014 649 R CA -0.819 55.238 56.100 -0.072 0.000 0.904 649 R CB 1.368 31.595 30.300 -0.121 0.000 1.236 649 R HN 0.951 nan 8.270 nan 0.000 0.466 650 D N 1.274 121.659 120.400 -0.024 0.000 2.350 650 D HA -0.006 4.626 4.640 -0.014 0.000 0.249 650 D C 1.169 177.472 176.300 0.004 0.000 1.119 650 D CA -0.292 53.711 54.000 0.005 0.000 0.886 650 D CB 1.223 42.022 40.800 -0.002 0.000 1.195 650 D HN 0.368 nan 8.370 nan 0.000 0.437 651 I N 4.123 124.714 120.570 0.034 0.000 2.300 651 I HA -0.289 3.872 4.170 -0.014 0.000 0.252 651 I C 1.451 177.594 176.117 0.044 0.000 1.119 651 I CA 1.415 62.725 61.300 0.017 0.000 1.384 651 I CB -0.272 37.736 38.000 0.014 0.000 1.062 651 I HN 0.425 nan 8.210 nan 0.000 0.426 652 N N 0.309 119.034 118.700 0.043 0.000 2.336 652 N HA -0.022 4.709 4.740 -0.014 0.000 0.189 652 N C 0.406 175.902 175.510 -0.022 0.000 1.113 652 N CA 0.186 53.271 53.050 0.058 0.000 0.858 652 N CB -0.270 38.255 38.487 0.063 0.000 0.970 652 N HN 0.353 nan 8.380 nan 0.000 0.471 653 N N 1.250 119.911 118.700 -0.064 0.000 3.131 653 N HA 0.163 4.894 4.740 -0.014 0.000 0.312 653 N C -1.303 174.094 175.510 -0.188 0.000 1.433 653 N CA -0.011 52.972 53.050 -0.113 0.000 1.141 653 N CB -0.088 38.351 38.487 -0.081 0.000 1.431 653 N HN -0.067 nan 8.380 nan 0.000 0.523 654 I N -0.180 120.193 120.570 -0.329 0.000 2.647 654 I HA 0.243 4.405 4.170 -0.014 0.000 0.295 654 I C -0.531 175.149 176.117 -0.727 0.000 1.078 654 I CA -0.665 60.364 61.300 -0.452 0.000 1.048 654 I CB 2.082 39.828 38.000 -0.425 0.000 1.239 654 I HN 0.120 nan 8.210 nan 0.000 0.421 655 D N 5.966 126.074 120.400 -0.486 0.000 2.500 655 D HA 0.199 4.831 4.640 -0.014 0.000 0.219 655 D C -0.505 175.574 176.300 -0.368 0.000 1.137 655 D CA -0.283 53.477 54.000 -0.400 0.000 0.946 655 D CB 0.164 40.848 40.800 -0.194 0.000 1.022 655 D HN 0.140 nan 8.370 nan 0.000 0.518 656 Y N 1.268 121.441 120.300 -0.212 0.000 2.683 656 Y HA -0.072 4.471 4.550 -0.012 0.000 0.340 656 Y C 1.179 176.855 175.900 -0.373 0.000 1.245 656 Y CA -0.121 57.690 58.100 -0.481 0.000 1.485 656 Y CB -0.125 37.830 38.460 -0.841 0.000 1.328 656 Y HN 0.365 nan 8.280 nan 0.000 0.603 657 Y N -1.493 118.918 120.300 0.186 0.000 4.538 657 Y HA -0.350 4.190 4.550 -0.016 0.000 0.225 657 Y C 0.761 176.703 175.900 0.069 0.000 1.074 657 Y CA 0.790 58.957 58.100 0.111 0.000 1.942 657 Y CB -1.296 37.225 38.460 0.103 0.000 1.618 657 Y HN 0.524 nan 8.280 nan 0.000 0.642 658 K N 1.639 122.110 120.400 0.118 0.000 2.227 658 K HA 0.458 4.770 4.320 -0.014 0.000 0.280 658 K C 1.216 177.847 176.600 0.053 0.000 1.041 658 K CA 0.573 56.902 56.287 0.070 0.000 0.905 658 K CB 1.171 33.679 32.500 0.013 0.000 1.068 658 K HN 0.167 nan 8.250 nan 0.000 0.470 659 K N 1.384 121.814 120.400 0.051 0.000 2.242 659 K HA -0.164 4.147 4.320 -0.014 0.000 0.206 659 K C 1.530 178.137 176.600 0.011 0.000 1.045 659 K CA 2.560 58.869 56.287 0.036 0.000 0.930 659 K CB -1.287 31.230 32.500 0.027 0.000 0.726 659 K HN 0.876 nan 8.250 nan 0.000 0.462 660 T N -2.770 111.782 114.554 -0.002 0.000 3.107 660 T HA 0.113 4.454 4.350 -0.014 0.000 0.249 660 T C 0.835 175.517 174.700 -0.031 0.000 1.096 660 T CA 0.366 62.454 62.100 -0.020 0.000 1.012 660 T CB -0.255 68.597 68.868 -0.027 0.000 0.977 660 T HN 0.297 nan 8.240 nan 0.000 0.527 661 T N 4.164 118.703 114.554 -0.024 0.000 2.888 661 T HA 0.196 4.538 4.350 -0.014 0.000 0.301 661 T C 0.540 175.228 174.700 -0.020 0.000 1.001 661 T CA -0.221 61.857 62.100 -0.036 0.000 1.147 661 T CB 0.178 69.022 68.868 -0.039 0.000 0.931 661 T HN 0.420 nan 8.240 nan 0.000 0.541 662 N N 1.049 119.731 118.700 -0.030 0.000 2.828 662 N HA -0.162 4.570 4.740 -0.014 0.000 0.248 662 N C 1.312 176.804 175.510 -0.030 0.000 1.044 662 N CA 1.068 54.112 53.050 -0.010 0.000 0.851 662 N CB -1.408 37.115 38.487 0.061 0.000 1.136 662 N HN 0.852 nan 8.380 nan 0.000 0.572 663 G N -0.230 108.543 108.800 -0.044 0.000 2.559 663 G HA2 -0.186 3.765 3.960 -0.014 0.000 0.216 663 G HA3 -0.186 3.765 3.960 -0.014 0.000 0.216 663 G C 1.295 176.167 174.900 -0.046 0.000 1.126 663 G CA 0.474 45.542 45.100 -0.052 0.000 0.778 663 G HN 0.413 nan 8.290 nan 0.000 0.543 664 R N -0.458 120.019 120.500 -0.040 0.000 2.586 664 R HA 0.321 4.653 4.340 -0.014 0.000 0.336 664 R C -0.319 175.974 176.300 -0.012 0.000 1.060 664 R CA -0.265 55.819 56.100 -0.027 0.000 1.079 664 R CB 0.343 30.623 30.300 -0.033 0.000 1.317 664 R HN 0.237 nan 8.270 nan 0.000 0.568 665 L N 2.012 123.234 121.223 -0.001 0.000 2.312 665 L HA 0.405 4.737 4.340 -0.014 0.000 0.281 665 L C -2.148 174.769 176.870 0.078 0.000 1.070 665 L CA -2.292 52.573 54.840 0.043 0.000 0.805 665 L CB 0.839 42.948 42.059 0.083 0.000 1.174 665 L HN -0.298 nan 8.230 nan 0.000 0.434 666 P HA -0.008 nan 4.420 nan 0.000 0.262 666 P C 0.980 178.460 177.300 0.300 0.000 1.199 666 P CA -0.111 63.108 63.100 0.198 0.000 0.763 666 P CB 0.856 32.663 31.700 0.177 0.000 0.790 667 V N 4.691 124.724 119.914 0.198 0.000 2.282 667 V HA -0.283 3.829 4.120 -0.014 0.000 0.249 667 V C 1.908 178.165 176.094 0.272 0.000 1.057 667 V CA 1.852 64.238 62.300 0.144 0.000 1.032 667 V CB -0.776 31.036 31.823 -0.018 0.000 0.645 667 V HN 0.625 nan 8.190 nan 0.000 0.447 668 K N -1.589 118.984 120.400 0.289 0.000 2.515 668 K HA -0.114 4.198 4.320 -0.014 0.000 0.196 668 K C 1.447 178.115 176.600 0.114 0.000 1.038 668 K CA 0.862 57.221 56.287 0.119 0.000 0.967 668 K CB -0.062 32.384 32.500 -0.090 0.000 0.780 668 K HN 0.594 nan 8.250 nan 0.000 0.483 669 W N 0.147 121.631 121.300 0.307 0.000 2.870 669 W HA 0.257 4.908 4.660 -0.015 0.000 0.358 669 W C 0.274 177.042 176.519 0.414 0.000 1.043 669 W CA -0.630 56.934 57.345 0.365 0.000 1.692 669 W CB 0.333 29.960 29.460 0.278 0.000 1.100 669 W HN -0.006 nan 8.180 nan 0.000 0.557 670 M N 1.419 121.311 119.600 0.487 0.000 2.233 670 M HA 0.536 5.008 4.480 -0.014 0.000 0.355 670 M C 0.413 176.610 176.300 -0.171 0.000 1.191 670 M CA 0.073 55.545 55.300 0.286 0.000 1.101 670 M CB 1.198 33.960 32.600 0.270 0.000 1.592 670 M HN -0.129 nan 8.290 nan 0.000 0.461 671 A N 6.266 128.867 122.820 -0.365 0.000 2.445 671 A HA 0.350 4.662 4.320 -0.014 0.000 0.242 671 A C -2.183 174.954 177.584 -0.745 0.000 1.075 671 A CA -1.255 50.193 52.037 -0.981 0.000 0.777 671 A CB -0.437 18.291 19.000 -0.453 0.000 1.013 671 A HN 0.762 nan 8.150 nan 0.000 0.493 672 P HA -0.156 nan 4.420 nan 0.000 0.216 672 P C 0.726 177.838 177.300 -0.313 0.000 1.150 672 P CA 1.634 64.259 63.100 -0.791 0.000 0.837 672 P CB 0.131 31.452 31.700 -0.631 0.000 0.786 673 E N 0.043 120.140 120.200 -0.173 0.000 2.204 673 E HA -0.122 4.219 4.350 -0.014 0.000 0.195 673 E C 2.040 178.639 176.600 -0.001 0.000 0.990 673 E CA 1.263 57.659 56.400 -0.006 0.000 0.821 673 E CB -1.340 28.351 29.700 -0.015 0.000 0.750 673 E HN 0.170 nan 8.360 nan 0.000 0.477 674 A N 0.353 123.138 122.820 -0.059 0.000 1.978 674 A HA -0.145 4.167 4.320 -0.014 0.000 0.220 674 A C 1.991 179.590 177.584 0.026 0.000 1.170 674 A CA 1.266 53.322 52.037 0.033 0.000 0.636 674 A CB -0.280 18.779 19.000 0.098 0.000 0.810 674 A HN 0.228 nan 8.150 nan 0.000 0.448 675 L N -2.821 118.376 121.223 -0.044 0.000 2.349 675 L HA 0.283 4.615 4.340 -0.014 0.000 0.200 675 L C 1.932 178.809 176.870 0.011 0.000 1.064 675 L CA 1.080 55.850 54.840 -0.117 0.000 0.821 675 L CB -0.563 41.265 42.059 -0.385 0.000 1.027 675 L HN 0.334 nan 8.230 nan 0.000 0.476 676 F N 0.030 120.067 119.950 0.144 0.000 2.234 676 F HA -0.109 4.408 4.527 -0.016 0.000 0.299 676 F C 1.881 177.737 175.800 0.093 0.000 1.087 676 F CA 0.963 59.024 58.000 0.101 0.000 1.340 676 F CB -0.494 38.552 39.000 0.078 0.000 1.031 676 F HN 0.179 nan 8.300 nan 0.000 0.500 677 D N -1.116 119.452 120.400 0.279 0.000 2.474 677 D HA 0.057 4.689 4.640 -0.014 0.000 0.213 677 D C 0.268 176.742 176.300 0.290 0.000 1.120 677 D CA 0.099 54.262 54.000 0.271 0.000 0.836 677 D CB 0.441 41.388 40.800 0.245 0.000 1.019 677 D HN -0.052 nan 8.370 nan 0.000 0.507 678 R N 0.529 121.140 120.500 0.185 0.000 3.422 678 R HA -0.126 4.206 4.340 -0.014 0.000 0.267 678 R C -0.047 176.300 176.300 0.079 0.000 1.074 678 R CA 0.352 56.528 56.100 0.127 0.000 0.718 678 R CB -2.870 27.519 30.300 0.148 0.000 1.157 678 R HN 0.291 nan 8.270 nan 0.000 0.440 679 V N -3.813 116.161 119.914 0.101 0.000 3.155 679 V HA 0.895 5.006 4.120 -0.014 0.000 0.313 679 V C -0.735 175.452 176.094 0.155 0.000 1.162 679 V CA -1.113 61.257 62.300 0.115 0.000 1.048 679 V CB 3.168 35.040 31.823 0.082 0.000 1.092 679 V HN 0.169 nan 8.190 nan 0.000 0.447 680 Y N 0.534 120.868 120.300 0.057 0.000 2.348 680 Y HA 0.634 5.178 4.550 -0.011 0.000 0.321 680 Y C -0.192 175.719 175.900 0.018 0.000 1.163 680 Y CA 0.448 58.569 58.100 0.034 0.000 1.070 680 Y CB 1.890 40.357 38.460 0.012 0.000 1.250 680 Y HN 1.269 nan 8.280 nan 0.000 0.425 681 T N -0.417 114.067 114.554 -0.117 0.000 2.742 681 T HA 0.301 4.643 4.350 -0.014 0.000 0.282 681 T C 0.545 175.217 174.700 -0.047 0.000 1.025 681 T CA -0.619 61.440 62.100 -0.069 0.000 1.020 681 T CB 1.229 70.063 68.868 -0.057 0.000 1.317 681 T HN 0.683 nan 8.240 nan 0.000 0.538 682 H N 0.175 119.336 119.070 0.152 0.000 2.421 682 H HA -0.027 4.520 4.556 -0.016 0.000 0.298 682 H C 2.077 177.472 175.328 0.112 0.000 1.087 682 H CA 1.470 57.647 56.048 0.214 0.000 1.330 682 H CB -0.015 29.866 29.762 0.198 0.000 1.388 682 H HN 0.486 nan 8.280 nan 0.000 0.526 683 Q N 0.347 120.208 119.800 0.102 0.000 2.364 683 Q HA -0.032 4.300 4.340 -0.014 0.000 0.207 683 Q C 2.281 178.292 176.000 0.019 0.000 0.970 683 Q CA 0.467 56.278 55.803 0.014 0.000 0.888 683 Q CB -0.070 28.669 28.738 0.002 0.000 0.951 683 Q HN 0.335 nan 8.270 nan 0.000 0.469 684 S N 1.044 116.682 115.700 -0.104 0.000 2.395 684 S HA -0.082 4.380 4.470 -0.014 0.000 0.225 684 S C 1.310 175.957 174.600 0.079 0.000 1.027 684 S CA 0.782 58.821 58.200 -0.268 0.000 0.965 684 S CB 0.004 62.487 63.200 -1.195 0.000 0.812 684 S HN 0.308 nan 8.310 nan 0.000 0.482 685 D N 1.223 121.791 120.400 0.280 0.000 2.178 685 D HA -0.029 4.603 4.640 -0.014 0.000 0.202 685 D C 1.918 178.576 176.300 0.598 0.000 0.974 685 D CA 0.526 54.875 54.000 0.582 0.000 0.841 685 D CB -0.268 40.967 40.800 0.724 0.000 0.953 685 D HN 0.149 nan 8.370 nan 0.000 0.478 686 V N 0.805 120.881 119.914 0.269 0.000 2.407 686 V HA -0.194 3.918 4.120 -0.014 0.000 0.248 686 V C 2.155 178.427 176.094 0.297 0.000 1.055 686 V CA 1.212 63.504 62.300 -0.014 0.000 1.049 686 V CB -0.421 31.188 31.823 -0.356 0.000 0.662 686 V HN 0.416 nan 8.190 nan 0.000 0.455 687 W N 1.092 122.509 121.300 0.194 0.000 2.355 687 W HA -0.198 4.451 4.660 -0.019 0.000 0.309 687 W C 2.485 179.268 176.519 0.440 0.000 1.206 687 W CA 2.054 59.589 57.345 0.317 0.000 1.284 687 W CB -0.603 28.997 29.460 0.232 0.000 1.145 687 W HN 0.325 nan 8.180 nan 0.000 0.502 688 S N 0.838 116.992 115.700 0.757 0.000 2.370 688 S HA -0.249 4.212 4.470 -0.014 0.000 0.226 688 S C 1.589 176.530 174.600 0.569 0.000 1.033 688 S CA 1.699 60.315 58.200 0.694 0.000 1.011 688 S CB -1.109 62.470 63.200 0.632 0.000 0.852 688 S HN 0.323 nan 8.310 nan 0.000 0.457 689 F N 2.481 122.671 119.950 0.400 0.000 2.202 689 F HA -0.056 4.464 4.527 -0.011 0.000 0.301 689 F C 2.245 178.183 175.800 0.230 0.000 1.082 689 F CA 1.146 59.342 58.000 0.326 0.000 1.313 689 F CB -0.811 38.440 39.000 0.418 0.000 1.024 689 F HN 0.234 nan 8.300 nan 0.000 0.495 690 G N -0.314 108.649 108.800 0.273 0.000 2.418 690 G HA2 -0.220 3.732 3.960 -0.014 0.000 0.217 690 G HA3 -0.220 3.732 3.960 -0.014 0.000 0.217 690 G C 1.719 176.788 174.900 0.282 0.000 1.158 690 G CA 1.175 46.247 45.100 -0.046 0.000 0.771 690 G HN 0.321 nan 8.290 nan 0.000 0.545 691 V N 0.764 120.986 119.914 0.513 0.000 2.427 691 V HA -0.114 3.997 4.120 -0.014 0.000 0.248 691 V C 2.656 178.960 176.094 0.350 0.000 1.051 691 V CA 1.528 64.054 62.300 0.377 0.000 1.048 691 V CB -0.444 31.450 31.823 0.117 0.000 0.666 691 V HN 0.358 nan 8.190 nan 0.000 0.456 692 L N -0.282 121.111 121.223 0.283 0.000 2.012 692 L HA -0.181 4.151 4.340 -0.014 0.000 0.210 692 L C 2.313 179.212 176.870 0.048 0.000 1.073 692 L CA 2.071 57.006 54.840 0.158 0.000 0.748 692 L CB -0.534 41.492 42.059 -0.054 0.000 0.891 692 L HN 0.219 nan 8.230 nan 0.000 0.431 693 M N -2.272 117.291 119.600 -0.063 0.000 2.108 693 M HA -0.275 4.197 4.480 -0.014 0.000 0.261 693 M C 2.169 178.644 176.300 0.291 0.000 1.066 693 M CA 2.331 57.659 55.300 0.046 0.000 1.107 693 M CB -0.662 31.951 32.600 0.021 0.000 1.356 693 M HN 0.526 nan 8.290 nan 0.000 0.406 694 W N 1.449 122.837 121.300 0.146 0.000 2.388 694 W HA -0.144 4.507 4.660 -0.015 0.000 0.294 694 W C 2.000 178.603 176.519 0.139 0.000 1.212 694 W CA 1.481 58.943 57.345 0.195 0.000 1.271 694 W CB 0.023 29.628 29.460 0.242 0.000 1.126 694 W HN 0.192 nan 8.180 nan 0.000 0.535 695 E N 0.159 120.590 120.200 0.385 0.000 2.047 695 E HA -0.242 4.099 4.350 -0.014 0.000 0.191 695 E C 2.119 178.720 176.600 0.001 0.000 0.987 695 E CA 1.774 58.310 56.400 0.225 0.000 0.799 695 E CB -0.493 29.396 29.700 0.315 0.000 0.752 695 E HN 0.341 nan 8.360 nan 0.000 0.449 696 I N 0.341 120.892 120.570 -0.031 0.000 2.127 696 I HA -0.274 3.888 4.170 -0.014 0.000 0.241 696 I C 1.888 177.784 176.117 -0.368 0.000 1.075 696 I CA 1.319 62.489 61.300 -0.217 0.000 1.334 696 I CB -0.220 37.581 38.000 -0.331 0.000 1.040 696 I HN 0.047 nan 8.210 nan 0.000 0.405 697 F N 0.542 120.414 119.950 -0.129 0.000 2.748 697 F HA -0.078 4.441 4.527 -0.014 0.000 0.299 697 F C 2.336 177.985 175.800 -0.251 0.000 1.154 697 F CA 1.077 58.986 58.000 -0.151 0.000 1.446 697 F CB -0.552 38.380 39.000 -0.114 0.000 1.112 697 F HN 0.142 nan 8.300 nan 0.000 0.584 698 T N -3.166 111.224 114.554 -0.273 0.000 3.105 698 T HA 0.228 4.570 4.350 -0.014 0.000 0.253 698 T C 0.720 175.296 174.700 -0.207 0.000 1.047 698 T CA -0.154 61.722 62.100 -0.373 0.000 0.944 698 T CB -0.568 67.827 68.868 -0.788 0.000 1.016 698 T HN 0.174 nan 8.240 nan 0.000 0.544 699 L N 0.843 121.971 121.223 -0.158 0.000 3.597 699 L HA -0.176 4.156 4.340 -0.014 0.000 0.440 699 L C 1.124 177.958 176.870 -0.060 0.000 1.277 699 L CA 0.431 55.207 54.840 -0.105 0.000 0.852 699 L CB -2.378 39.627 42.059 -0.090 0.000 1.708 699 L HN 0.716 nan 8.230 nan 0.000 0.885 700 G N -1.189 107.591 108.800 -0.034 0.000 2.142 700 G HA2 -0.070 3.881 3.960 -0.014 0.000 0.225 700 G HA3 -0.070 3.881 3.960 -0.014 0.000 0.225 700 G C 0.504 175.445 174.900 0.068 0.000 1.015 700 G CA 0.054 45.178 45.100 0.039 0.000 0.716 700 G HN 1.095 nan 8.290 nan 0.000 0.508 701 G N -0.335 108.478 108.800 0.021 0.000 2.572 701 G HA2 0.529 4.480 3.960 -0.014 0.000 0.261 701 G HA3 0.529 4.480 3.960 -0.014 0.000 0.261 701 G C 0.320 175.417 174.900 0.329 0.000 1.197 701 G CA 0.485 45.639 45.100 0.089 0.000 0.870 701 G HN 0.810 nan 8.290 nan 0.000 0.548 702 S N 2.745 118.648 115.700 0.338 0.000 2.465 702 S HA 0.362 4.823 4.470 -0.014 0.000 0.279 702 S C -1.914 172.831 174.600 0.241 0.000 1.201 702 S CA -0.783 57.597 58.200 0.300 0.000 1.053 702 S CB 1.446 64.770 63.200 0.206 0.000 0.953 702 S HN 0.545 nan 8.310 nan 0.000 0.488 703 P HA -0.026 nan 4.420 nan 0.000 0.267 703 P C -0.749 176.277 177.300 -0.457 0.000 1.200 703 P CA 0.048 62.736 63.100 -0.687 0.000 0.772 703 P CB -0.076 31.088 31.700 -0.893 0.000 0.855 704 Y N -1.019 118.952 120.300 -0.548 0.000 2.981 704 Y HA -0.171 4.370 4.550 -0.015 0.000 0.204 704 Y C -1.370 174.457 175.900 -0.121 0.000 1.265 704 Y CA -0.139 57.795 58.100 -0.276 0.000 0.941 704 Y CB -2.676 35.648 38.460 -0.227 0.000 1.254 704 Y HN 0.414 nan 8.280 nan 0.000 0.469 705 P HA 0.145 nan 4.420 nan 0.000 0.263 705 P C 1.216 178.559 177.300 0.072 0.000 1.195 705 P CA 1.711 64.862 63.100 0.085 0.000 0.762 705 P CB 1.272 33.051 31.700 0.133 0.000 0.799 706 G N 3.086 111.923 108.800 0.062 0.000 2.179 706 G HA2 -0.248 3.703 3.960 -0.014 0.000 0.260 706 G HA3 -0.248 3.703 3.960 -0.014 0.000 0.260 706 G C 0.089 175.002 174.900 0.022 0.000 0.977 706 G CA -0.171 44.953 45.100 0.041 0.000 0.641 706 G HN 0.536 nan 8.290 nan 0.000 0.533 707 I N 3.432 124.018 120.570 0.025 0.000 2.312 707 I HA 0.307 4.469 4.170 -0.014 0.000 0.290 707 I C -1.684 174.429 176.117 -0.008 0.000 1.008 707 I CA -2.334 58.959 61.300 -0.011 0.000 1.226 707 I CB 1.681 39.659 38.000 -0.037 0.000 1.371 707 I HN -0.072 nan 8.210 nan 0.000 0.468 708 P HA 0.042 nan 4.420 nan 0.000 0.271 708 P C 1.026 178.313 177.300 -0.022 0.000 1.216 708 P CA -0.164 62.932 63.100 -0.007 0.000 0.776 708 P CB 1.586 33.282 31.700 -0.007 0.000 0.881 709 V N 2.865 122.774 119.914 -0.008 0.000 2.380 709 V HA -0.265 3.847 4.120 -0.014 0.000 0.251 709 V C 2.287 178.360 176.094 -0.036 0.000 1.063 709 V CA 2.167 64.456 62.300 -0.019 0.000 1.055 709 V CB -1.323 30.501 31.823 0.002 0.000 0.657 709 V HN 0.561 nan 8.190 nan 0.000 0.455 710 E N 0.524 120.708 120.200 -0.028 0.000 2.204 710 E HA -0.206 4.136 4.350 -0.014 0.000 0.195 710 E C 1.882 178.471 176.600 -0.018 0.000 0.990 710 E CA 1.358 57.740 56.400 -0.029 0.000 0.821 710 E CB -0.134 29.555 29.700 -0.019 0.000 0.750 710 E HN 0.903 nan 8.360 nan 0.000 0.477 711 E N -0.112 120.076 120.200 -0.021 0.000 2.548 711 E HA 0.053 4.395 4.350 -0.014 0.000 0.206 711 E C 1.358 177.945 176.600 -0.021 0.000 1.005 711 E CA -0.157 56.235 56.400 -0.013 0.000 0.951 711 E CB 0.123 29.807 29.700 -0.027 0.000 1.035 711 E HN 0.116 nan 8.360 nan 0.000 0.470 712 L N 0.439 121.648 121.223 -0.023 0.000 2.005 712 L HA 0.007 4.338 4.340 -0.014 0.000 0.207 712 L C 1.741 178.640 176.870 0.048 0.000 1.072 712 L CA 1.731 56.528 54.840 -0.072 0.000 0.744 712 L CB -0.570 41.405 42.059 -0.140 0.000 0.895 712 L HN 0.075 nan 8.230 nan 0.000 0.433 713 F N 0.508 120.390 119.950 -0.112 0.000 2.269 713 F HA -0.165 4.355 4.527 -0.012 0.000 0.301 713 F C 2.532 178.404 175.800 0.120 0.000 1.082 713 F CA 1.479 59.471 58.000 -0.013 0.000 1.360 713 F CB -0.636 38.334 39.000 -0.049 0.000 1.041 713 F HN 0.205 nan 8.300 nan 0.000 0.512 714 K N 0.486 121.011 120.400 0.208 0.000 2.062 714 K HA -0.129 4.183 4.320 -0.014 0.000 0.205 714 K C 2.042 178.675 176.600 0.056 0.000 1.051 714 K CA 1.135 57.494 56.287 0.119 0.000 0.941 714 K CB -0.264 32.277 32.500 0.067 0.000 0.719 714 K HN 0.277 nan 8.250 nan 0.000 0.440 715 L N 0.894 122.129 121.223 0.020 0.000 2.093 715 L HA -0.169 4.162 4.340 -0.014 0.000 0.208 715 L C 2.337 179.240 176.870 0.057 0.000 1.085 715 L CA 0.308 55.152 54.840 0.006 0.000 0.755 715 L CB -0.306 41.698 42.059 -0.092 0.000 0.904 715 L HN 0.150 nan 8.230 nan 0.000 0.435 716 L N 0.699 121.924 121.223 0.003 0.000 2.017 716 L HA -0.210 4.121 4.340 -0.014 0.000 0.208 716 L C 3.101 179.980 176.870 0.014 0.000 1.073 716 L CA 2.416 57.242 54.840 -0.024 0.000 0.745 716 L CB -1.319 40.588 42.059 -0.254 0.000 0.894 716 L HN 0.190 nan 8.230 nan 0.000 0.432 717 K N -0.163 120.254 120.400 0.028 0.000 2.063 717 K HA -0.189 4.123 4.320 -0.014 0.000 0.208 717 K C 1.873 178.474 176.600 0.002 0.000 1.048 717 K CA 1.868 58.157 56.287 0.005 0.000 0.928 717 K CB -1.072 31.400 32.500 -0.047 0.000 0.713 717 K HN 0.597 nan 8.250 nan 0.000 0.442 718 E N -1.362 118.849 120.200 0.019 0.000 2.516 718 E HA 0.180 4.522 4.350 -0.014 0.000 0.199 718 E C 1.088 177.712 176.600 0.041 0.000 1.069 718 E CA 0.235 56.649 56.400 0.023 0.000 0.876 718 E CB 0.053 29.769 29.700 0.026 0.000 0.843 718 E HN 0.712 nan 8.360 nan 0.000 0.530 719 G N 1.722 110.554 108.800 0.053 0.000 2.176 719 G HA2 -0.291 3.661 3.960 -0.014 0.000 0.232 719 G HA3 -0.291 3.661 3.960 -0.014 0.000 0.232 719 G C 0.089 175.030 174.900 0.069 0.000 0.986 719 G CA 0.151 45.283 45.100 0.053 0.000 0.643 719 G HN 0.497 nan 8.290 nan 0.000 0.522 720 H N 1.442 120.519 119.070 0.012 0.000 2.897 720 H HA 0.650 5.198 4.556 -0.013 0.000 0.347 720 H C 0.551 175.889 175.328 0.017 0.000 1.068 720 H CA 0.552 56.609 56.048 0.015 0.000 1.426 720 H CB 0.454 30.216 29.762 0.000 0.000 1.410 720 H HN 0.246 nan 8.280 nan 0.000 0.597 721 R N 4.258 124.307 120.500 -0.752 0.000 2.604 721 R HA 0.193 4.525 4.340 -0.014 0.000 0.270 721 R C -0.514 175.408 176.300 -0.630 0.000 1.052 721 R CA -0.915 54.860 56.100 -0.543 0.000 0.902 721 R CB 1.435 31.647 30.300 -0.147 0.000 1.233 721 R HN 0.770 nan 8.270 nan 0.000 0.455 722 M N 1.676 120.881 119.600 -0.658 0.000 2.252 722 M HA 0.013 4.484 4.480 -0.014 0.000 0.329 722 M C 0.164 176.505 176.300 0.069 0.000 1.101 722 M CA 0.646 55.670 55.300 -0.459 0.000 1.117 722 M CB 0.263 32.239 32.600 -1.039 0.000 1.563 722 M HN 0.271 nan 8.290 nan 0.000 0.445 723 D N 2.004 122.484 120.400 0.134 0.000 2.371 723 D HA 0.107 4.739 4.640 -0.014 0.000 0.242 723 D C -0.111 176.259 176.300 0.115 0.000 1.218 723 D CA -0.115 53.977 54.000 0.153 0.000 0.945 723 D CB 0.565 41.415 40.800 0.084 0.000 1.137 723 D HN 0.370 nan 8.370 nan 0.000 0.464 724 K N 1.115 121.211 120.400 -0.506 0.000 2.368 724 K HA 0.209 4.521 4.320 -0.014 0.000 0.282 724 K C -2.418 174.024 176.600 -0.263 0.000 1.035 724 K CA -1.076 54.691 56.287 -0.866 0.000 0.973 724 K CB 0.342 32.023 32.500 -1.364 0.000 0.957 724 K HN 0.032 nan 8.250 nan 0.000 0.474 725 P HA 0.069 nan 4.420 nan 0.000 0.275 725 P C -0.295 176.927 177.300 -0.131 0.000 1.227 725 P CA -0.223 62.771 63.100 -0.176 0.000 0.781 725 P CB 1.406 32.950 31.700 -0.260 0.000 0.906 726 A N 3.324 126.085 122.820 -0.098 0.000 1.883 726 A HA -0.205 4.107 4.320 -0.014 0.000 0.217 726 A C 1.568 179.133 177.584 -0.032 0.000 1.186 726 A CA 1.592 53.588 52.037 -0.067 0.000 0.624 726 A CB -1.151 17.818 19.000 -0.052 0.000 0.822 726 A HN 0.565 nan 8.150 nan 0.000 0.444 727 N N -0.735 117.979 118.700 0.023 0.000 2.609 727 N HA -0.033 4.698 4.740 -0.014 0.000 0.190 727 N C 0.266 175.902 175.510 0.209 0.000 1.157 727 N CA 0.453 53.580 53.050 0.129 0.000 0.918 727 N CB -0.890 37.712 38.487 0.192 0.000 0.978 727 N HN 0.481 nan 8.380 nan 0.000 0.448 728 C N 0.428 119.753 119.300 0.041 0.000 2.405 728 C HA 0.388 4.840 4.460 -0.014 0.000 0.365 728 C C 0.895 175.819 174.990 -0.111 0.000 1.233 728 C CA -0.318 58.628 59.018 -0.120 0.000 2.230 728 C CB 0.500 28.111 27.740 -0.215 0.000 2.443 728 C HN 0.210 nan 8.230 nan 0.000 0.556 729 T N 3.863 118.353 114.554 -0.106 0.000 2.922 729 T HA 0.158 4.500 4.350 -0.014 0.000 0.285 729 T C 1.293 175.963 174.700 -0.049 0.000 1.005 729 T CA -0.192 61.859 62.100 -0.082 0.000 1.061 729 T CB 0.627 69.492 68.868 -0.005 0.000 1.007 729 T HN 0.827 nan 8.240 nan 0.000 0.502 730 N N 1.938 120.620 118.700 -0.030 0.000 2.094 730 N HA -0.118 4.614 4.740 -0.014 0.000 0.191 730 N C 1.759 177.295 175.510 0.043 0.000 1.023 730 N CA 1.252 54.318 53.050 0.027 0.000 0.857 730 N CB -0.187 38.306 38.487 0.011 0.000 1.013 730 N HN 0.751 nan 8.380 nan 0.000 0.426 731 E N 0.625 120.829 120.200 0.007 0.000 2.038 731 E HA -0.126 4.216 4.350 -0.014 0.000 0.195 731 E C 1.970 178.554 176.600 -0.027 0.000 1.000 731 E CA 0.837 57.234 56.400 -0.004 0.000 0.803 731 E CB -0.138 29.565 29.700 0.006 0.000 0.750 731 E HN 0.262 nan 8.360 nan 0.000 0.448 732 L N 0.102 121.297 121.223 -0.047 0.000 2.131 732 L HA -0.198 4.134 4.340 -0.014 0.000 0.210 732 L C 2.528 179.328 176.870 -0.117 0.000 1.092 732 L CA 1.149 55.916 54.840 -0.121 0.000 0.759 732 L CB -0.437 41.441 42.059 -0.302 0.000 0.903 732 L HN 0.316 nan 8.230 nan 0.000 0.435 733 Y N 0.204 120.387 120.300 -0.196 0.000 2.263 733 Y HA -0.202 4.342 4.550 -0.010 0.000 0.292 733 Y C 2.466 178.259 175.900 -0.179 0.000 1.130 733 Y CA 1.336 59.331 58.100 -0.174 0.000 1.179 733 Y CB -0.187 38.211 38.460 -0.105 0.000 0.998 733 Y HN 0.053 nan 8.280 nan 0.000 0.532 734 M N -0.651 118.836 119.600 -0.190 0.000 2.213 734 M HA -0.259 4.213 4.480 -0.014 0.000 0.263 734 M C 2.417 178.543 176.300 -0.290 0.000 1.062 734 M CA 1.959 57.105 55.300 -0.257 0.000 1.105 734 M CB -0.293 32.244 32.600 -0.105 0.000 1.385 734 M HN 0.434 nan 8.290 nan 0.000 0.417 735 M N -0.017 119.441 119.600 -0.235 0.000 2.132 735 M HA -0.197 4.274 4.480 -0.014 0.000 0.263 735 M C 2.088 178.165 176.300 -0.373 0.000 1.065 735 M CA 1.630 56.802 55.300 -0.212 0.000 1.122 735 M CB 0.019 32.556 32.600 -0.106 0.000 1.365 735 M HN 0.242 nan 8.290 nan 0.000 0.411 736 M N -0.392 118.884 119.600 -0.540 0.000 2.086 736 M HA -0.201 4.271 4.480 -0.014 0.000 0.261 736 M C 2.079 177.546 176.300 -1.388 0.000 1.067 736 M CA 1.434 56.127 55.300 -1.012 0.000 1.116 736 M CB -0.505 31.464 32.600 -1.052 0.000 1.348 736 M HN 0.181 nan 8.290 nan 0.000 0.407 737 R N 0.627 120.534 120.500 -0.988 0.000 2.096 737 R HA -0.114 4.218 4.340 -0.014 0.000 0.235 737 R C 1.581 177.667 176.300 -0.358 0.000 1.127 737 R CA 1.300 57.035 56.100 -0.609 0.000 0.968 737 R CB -1.103 28.889 30.300 -0.514 0.000 0.861 737 R HN 0.447 nan 8.270 nan 0.000 0.440 738 D N 0.154 120.367 120.400 -0.311 0.000 2.117 738 D HA -0.117 4.514 4.640 -0.014 0.000 0.197 738 D C 1.912 178.142 176.300 -0.117 0.000 0.987 738 D CA 0.949 54.875 54.000 -0.124 0.000 0.829 738 D CB -0.341 40.390 40.800 -0.114 0.000 0.961 738 D HN 0.162 nan 8.370 nan 0.000 0.460 739 C N 0.288 119.409 119.300 -0.298 0.000 2.419 739 C HA -0.121 4.331 4.460 -0.014 0.000 0.281 739 C C 1.570 176.469 174.990 -0.151 0.000 1.336 739 C CA -0.060 58.813 59.018 -0.242 0.000 1.770 739 C CB -0.944 26.588 27.740 -0.347 0.000 1.929 739 C HN 0.436 nan 8.230 nan 0.000 0.509 740 W N 0.142 121.216 121.300 -0.377 0.000 3.269 740 W HA 0.311 4.963 4.660 -0.013 0.000 0.413 740 W C 0.708 177.171 176.519 -0.093 0.000 1.057 740 W CA -1.032 55.859 57.345 -0.756 0.000 1.953 740 W CB -1.763 27.086 29.460 -1.017 0.000 1.053 740 W HN 0.495 nan 8.180 nan 0.000 0.753 741 H N 0.234 119.415 119.070 0.185 0.000 2.848 741 H HA 0.293 4.848 4.556 -0.001 0.000 0.341 741 H C 1.553 177.073 175.328 0.320 0.000 1.060 741 H CA 0.724 56.884 56.048 0.187 0.000 1.444 741 H CB 1.513 31.328 29.762 0.088 0.000 1.446 741 H HN 0.080 nan 8.280 nan 0.000 0.583 742 A N 4.498 127.514 122.820 0.327 0.000 1.908 742 A HA -0.088 4.224 4.320 -0.014 0.000 0.218 742 A C 0.705 178.458 177.584 0.282 0.000 1.181 742 A CA 1.207 53.417 52.037 0.289 0.000 0.627 742 A CB -0.287 18.799 19.000 0.144 0.000 0.818 742 A HN 0.439 nan 8.150 nan 0.000 0.445 743 V N 1.123 121.278 119.914 0.401 0.000 2.427 743 V HA 0.109 4.221 4.120 -0.014 0.000 0.268 743 V C -1.447 174.716 176.094 0.115 0.000 1.046 743 V CA -0.843 61.577 62.300 0.200 0.000 0.970 743 V CB 0.892 32.798 31.823 0.139 0.000 1.001 743 V HN 0.234 nan 8.190 nan 0.000 0.476 744 P HA -0.186 nan 4.420 nan 0.000 0.215 744 P C 1.829 179.124 177.300 -0.009 0.000 1.163 744 P CA 1.895 65.022 63.100 0.045 0.000 0.894 744 P CB 0.077 31.788 31.700 0.019 0.000 0.791 745 S N -1.739 113.942 115.700 -0.031 0.000 2.547 745 S HA -0.117 4.345 4.470 -0.014 0.000 0.235 745 S C 1.704 176.229 174.600 -0.126 0.000 0.980 745 S CA 0.760 58.925 58.200 -0.059 0.000 0.941 745 S CB -0.846 62.329 63.200 -0.041 0.000 0.763 745 S HN 0.091 nan 8.310 nan 0.000 0.532 746 Q N 0.720 120.383 119.800 -0.228 0.000 2.392 746 Q HA 0.277 4.609 4.340 -0.014 0.000 0.203 746 Q C 0.317 176.094 176.000 -0.372 0.000 0.917 746 Q CA 0.213 55.743 55.803 -0.455 0.000 0.939 746 Q CB 0.149 28.239 28.738 -1.079 0.000 1.063 746 Q HN 0.642 nan 8.270 nan 0.000 0.516 747 R N 1.661 122.056 120.500 -0.175 0.000 2.531 747 R HA 0.234 4.566 4.340 -0.014 0.000 0.273 747 R C -2.058 174.172 176.300 -0.116 0.000 1.070 747 R CA -1.444 54.610 56.100 -0.078 0.000 1.112 747 R CB 0.018 30.321 30.300 0.004 0.000 1.049 747 R HN 0.002 nan 8.270 nan 0.000 0.508 748 P HA 0.007 nan 4.420 nan 0.000 0.274 748 P C -0.470 176.705 177.300 -0.209 0.000 1.256 748 P CA -0.299 62.716 63.100 -0.141 0.000 0.795 748 P CB 0.669 32.293 31.700 -0.127 0.000 1.038 749 T N -2.628 111.818 114.554 -0.180 0.000 2.881 749 T HA 0.297 4.639 4.350 -0.014 0.000 0.278 749 T C 1.026 175.571 174.700 -0.259 0.000 0.982 749 T CA -0.352 61.620 62.100 -0.214 0.000 0.989 749 T CB 0.070 68.884 68.868 -0.091 0.000 1.058 749 T HN 0.086 nan 8.240 nan 0.000 0.529 750 F N 0.277 120.157 119.950 -0.116 0.000 2.293 750 F HA 0.148 4.670 4.527 -0.007 0.000 0.300 750 F C 2.516 178.233 175.800 -0.139 0.000 1.086 750 F CA 0.895 58.782 58.000 -0.189 0.000 1.375 750 F CB -0.455 38.421 39.000 -0.207 0.000 1.045 750 F HN 0.660 nan 8.300 nan 0.000 0.516 751 K N 0.424 120.860 120.400 0.061 0.000 2.026 751 K HA -0.220 4.092 4.320 -0.014 0.000 0.208 751 K C 1.949 178.562 176.600 0.022 0.000 1.048 751 K CA 1.688 57.997 56.287 0.036 0.000 0.929 751 K CB -0.141 32.371 32.500 0.019 0.000 0.713 751 K HN 0.312 nan 8.250 nan 0.000 0.439 752 Q N 0.393 120.188 119.800 -0.009 0.000 2.119 752 Q HA -0.109 4.223 4.340 -0.014 0.000 0.201 752 Q C 2.264 178.264 176.000 0.000 0.000 0.972 752 Q CA 1.255 57.052 55.803 -0.010 0.000 0.847 752 Q CB -0.061 28.655 28.738 -0.037 0.000 0.903 752 Q HN 0.325 nan 8.270 nan 0.000 0.433 753 L N -0.033 121.177 121.223 -0.022 0.000 2.046 753 L HA -0.186 4.146 4.340 -0.014 0.000 0.208 753 L C 2.356 179.271 176.870 0.075 0.000 1.077 753 L CA 0.762 55.603 54.840 0.001 0.000 0.747 753 L CB -0.493 41.517 42.059 -0.082 0.000 0.896 753 L HN 0.088 nan 8.230 nan 0.000 0.432 754 V N -0.114 119.844 119.914 0.073 0.000 2.343 754 V HA -0.290 3.822 4.120 -0.014 0.000 0.247 754 V C 2.384 178.601 176.094 0.205 0.000 1.051 754 V CA 1.883 64.271 62.300 0.147 0.000 1.036 754 V CB -0.456 31.415 31.823 0.080 0.000 0.654 754 V HN 0.458 nan 8.190 nan 0.000 0.451 755 E N -0.131 120.140 120.200 0.118 0.000 2.051 755 E HA -0.227 4.115 4.350 -0.014 0.000 0.192 755 E C 2.020 178.666 176.600 0.076 0.000 0.991 755 E CA 1.549 58.004 56.400 0.092 0.000 0.799 755 E CB -0.198 29.534 29.700 0.054 0.000 0.748 755 E HN 0.613 nan 8.360 nan 0.000 0.449 756 D N 0.621 121.060 120.400 0.066 0.000 2.117 756 D HA -0.125 4.507 4.640 -0.014 0.000 0.198 756 D C 2.118 178.460 176.300 0.070 0.000 0.982 756 D CA 0.802 54.833 54.000 0.052 0.000 0.828 756 D CB -0.162 40.660 40.800 0.037 0.000 0.967 756 D HN 0.155 nan 8.370 nan 0.000 0.464 757 L N 0.619 121.917 121.223 0.125 0.000 2.093 757 L HA -0.176 4.156 4.340 -0.014 0.000 0.208 757 L C 2.175 179.075 176.870 0.049 0.000 1.085 757 L CA 1.026 55.961 54.840 0.159 0.000 0.755 757 L CB -0.247 42.002 42.059 0.316 0.000 0.904 757 L HN -0.055 nan 8.230 nan 0.000 0.435 758 D N 0.079 120.500 120.400 0.034 0.000 2.117 758 D HA -0.233 4.399 4.640 -0.014 0.000 0.197 758 D C 2.306 178.528 176.300 -0.130 0.000 0.987 758 D CA 1.158 55.032 54.000 -0.209 0.000 0.829 758 D CB 0.084 40.867 40.800 -0.029 0.000 0.961 758 D HN 0.066 nan 8.370 nan 0.000 0.460 759 R N 0.067 120.546 120.500 -0.034 0.000 2.073 759 R HA -0.093 4.238 4.340 -0.014 0.000 0.234 759 R C 2.424 178.715 176.300 -0.015 0.000 1.134 759 R CA 1.452 57.541 56.100 -0.019 0.000 0.952 759 R CB -0.384 29.919 30.300 0.006 0.000 0.850 759 R HN 0.270 nan 8.270 nan 0.000 0.433 760 I N 0.880 121.452 120.570 0.002 0.000 2.226 760 I HA -0.263 3.899 4.170 -0.014 0.000 0.245 760 I C 2.355 178.478 176.117 0.011 0.000 1.100 760 I CA 0.635 61.952 61.300 0.029 0.000 1.374 760 I CB -0.293 37.741 38.000 0.056 0.000 1.057 760 I HN 0.260 nan 8.210 nan 0.000 0.413 761 L N 0.544 121.735 121.223 -0.054 0.000 2.017 761 L HA -0.190 4.142 4.340 -0.014 0.000 0.208 761 L C 2.472 179.296 176.870 -0.077 0.000 1.073 761 L CA 2.151 56.934 54.840 -0.096 0.000 0.745 761 L CB -1.002 40.917 42.059 -0.233 0.000 0.894 761 L HN 0.144 nan 8.230 nan 0.000 0.432 762 T N -0.083 114.415 114.554 -0.094 0.000 2.759 762 T HA -0.181 4.161 4.350 -0.014 0.000 0.269 762 T C 2.129 176.818 174.700 -0.020 0.000 1.042 762 T CA 2.152 64.215 62.100 -0.063 0.000 1.140 762 T CB -0.779 68.052 68.868 -0.062 0.000 0.864 762 T HN 0.420 nan 8.240 nan 0.000 0.455 763 L N 1.130 122.352 121.223 -0.001 0.000 2.093 763 L HA 0.129 4.460 4.340 -0.014 0.000 0.208 763 L C 2.008 178.904 176.870 0.044 0.000 1.085 763 L CA 1.500 56.353 54.840 0.022 0.000 0.755 763 L CB -1.894 40.184 42.059 0.032 0.000 0.904 763 L HN 0.306 nan 8.230 nan 0.000 0.435 764 T N 0.000 114.594 114.554 0.067 0.000 3.816 764 T HA 0.000 4.342 4.350 -0.014 0.000 0.228 764 T CA 0.000 62.168 62.100 0.113 0.000 1.349 764 T CB 0.000 68.974 68.868 0.176 0.000 0.612 764 T HN 0.000 nan 8.240 nan 0.000 0.658