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 2pvy_1_A DATA FIRST_RESID 467 DATA SEQUENCE ELPEDPKWEF PRDKLTLGKP LXXXXXXQVV MAEAVGIDKD KPKEAVTVAV DATA SEQUENCE KMLKDDATEK DLSDLVSEME MMKMIGKHKN IINLLGACTQ DGPLYVIVEY DATA SEQUENCE ASKGNLREYL RARRPPGMXX XXDINRVPEE QMTFKDLVSC TYQLARGMEY DATA SEQUENCE LASQKCIHRD LAARNVLVTE NNVMKIADFG LARDINNIDY YKNTTNGRLP 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 0.000 176.598 176.600 -0.004 0.000 1.382 467 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 467 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 468 L N 4.086 125.307 121.223 -0.004 0.000 2.377 468 L HA 0.443 4.783 4.340 0.000 0.000 0.270 468 L C -2.579 174.295 176.870 0.007 0.000 0.991 468 L CA -1.724 53.116 54.840 0.001 0.000 0.851 468 L CB 0.948 43.005 42.059 -0.002 0.000 1.218 468 L HN -0.256 nan 8.230 nan 0.000 0.420 469 P HA 0.168 nan 4.420 nan 0.000 0.265 469 P C -0.142 177.175 177.300 0.028 0.000 1.193 469 P CA 0.163 63.273 63.100 0.017 0.000 0.765 469 P CB 0.315 32.025 31.700 0.017 0.000 0.823 470 E N 1.879 122.097 120.200 0.030 0.000 2.422 470 E HA 0.031 4.381 4.350 0.000 0.000 0.260 470 E C -0.009 176.628 176.600 0.062 0.000 1.108 470 E CA 0.056 56.482 56.400 0.044 0.000 0.943 470 E CB 0.170 29.892 29.700 0.035 0.000 0.961 470 E HN 0.602 nan 8.360 nan 0.000 0.443 471 D N 1.676 122.131 120.400 0.091 0.000 2.429 471 D HA 0.306 4.946 4.640 0.000 0.000 0.255 471 D C -2.155 174.223 176.300 0.129 0.000 1.257 471 D CA -2.025 52.050 54.000 0.126 0.000 0.890 471 D CB 1.343 42.257 40.800 0.190 0.000 1.267 471 D HN 0.080 nan 8.370 nan 0.000 0.521 472 P HA -0.230 nan 4.420 nan 0.000 0.219 472 P C 1.306 178.610 177.300 0.006 0.000 1.151 472 P CA 1.214 64.337 63.100 0.038 0.000 0.850 472 P CB 0.350 32.058 31.700 0.013 0.000 0.784 473 K N -1.810 118.572 120.400 -0.030 0.000 2.097 473 K HA -0.161 4.159 4.320 0.000 0.000 0.206 473 K C 1.276 177.655 176.600 -0.369 0.000 1.049 473 K CA 1.539 57.686 56.287 -0.233 0.000 0.933 473 K CB -0.331 31.979 32.500 -0.317 0.000 0.717 473 K HN 0.220 nan 8.250 nan 0.000 0.442 474 W N 0.879 122.207 121.300 0.046 0.000 2.993 474 W HA 0.209 4.869 4.660 0.000 0.000 0.290 474 W C 0.079 176.659 176.519 0.101 0.000 1.203 474 W CA -0.769 56.613 57.345 0.061 0.000 1.582 474 W CB 0.310 29.795 29.460 0.042 0.000 1.033 474 W HN -0.030 nan 8.180 nan 0.000 0.594 475 E N 1.308 121.671 120.200 0.271 0.000 2.529 475 E HA 0.003 4.353 4.350 0.000 0.000 0.259 475 E C -1.115 175.642 176.600 0.261 0.000 0.966 475 E CA 0.311 56.844 56.400 0.222 0.000 0.937 475 E CB 0.053 29.830 29.700 0.128 0.000 0.923 475 E HN -0.041 nan 8.360 nan 0.000 0.468 476 F N 6.466 126.476 119.950 0.101 0.000 2.529 476 F HA 0.459 4.986 4.527 0.000 0.000 0.320 476 F C -2.210 173.634 175.800 0.074 0.000 1.118 476 F CA -2.711 55.340 58.000 0.084 0.000 0.915 476 F CB 1.670 40.731 39.000 0.103 0.000 1.161 476 F HN 0.360 nan 8.300 nan 0.000 0.445 477 P HA 0.136 nan 4.420 nan 0.000 0.266 477 P C 0.045 177.178 177.300 -0.278 0.000 1.215 477 P CA 0.052 62.932 63.100 -0.368 0.000 0.763 477 P CB 0.971 32.435 31.700 -0.394 0.000 0.806 478 R N 2.458 122.931 120.500 -0.045 0.000 2.105 478 R HA -0.148 4.192 4.340 0.000 0.000 0.239 478 R C 1.714 178.036 176.300 0.036 0.000 1.135 478 R CA 1.939 58.083 56.100 0.073 0.000 0.967 478 R CB -0.392 29.965 30.300 0.095 0.000 0.861 478 R HN 0.615 nan 8.270 nan 0.000 0.442 479 D N 0.347 120.730 120.400 -0.029 0.000 2.350 479 D HA -0.153 4.487 4.640 0.000 0.000 0.216 479 D C 0.948 177.231 176.300 -0.029 0.000 0.968 479 D CA 0.901 54.887 54.000 -0.022 0.000 0.894 479 D CB 0.004 40.782 40.800 -0.038 0.000 0.909 479 D HN 0.026 nan 8.370 nan 0.000 0.520 480 K N -0.157 120.192 120.400 -0.084 0.000 2.387 480 K HA 0.197 4.517 4.320 0.000 0.000 0.198 480 K C 0.036 176.746 176.600 0.183 0.000 1.022 480 K CA -0.388 55.877 56.287 -0.037 0.000 1.128 480 K CB 0.565 32.907 32.500 -0.264 0.000 0.853 480 K HN 0.201 nan 8.250 nan 0.000 0.523 481 L N 0.629 121.962 121.223 0.184 0.000 2.349 481 L HA 0.327 4.668 4.340 0.000 0.000 0.278 481 L C -1.021 175.904 176.870 0.093 0.000 0.996 481 L CA 0.012 54.985 54.840 0.221 0.000 0.825 481 L CB 2.028 44.265 42.059 0.297 0.000 1.243 481 L HN -0.138 nan 8.230 nan 0.000 0.412 482 T N 6.100 120.682 114.554 0.048 0.000 2.809 482 T HA 0.510 4.860 4.350 0.000 0.000 0.296 482 T C -0.045 174.634 174.700 -0.036 0.000 1.015 482 T CA -0.375 61.729 62.100 0.008 0.000 0.954 482 T CB 0.543 69.415 68.868 0.006 0.000 0.950 482 T HN 0.395 nan 8.240 nan 0.000 0.450 483 L N 2.599 123.786 121.223 -0.059 0.000 2.417 483 L HA 0.637 4.977 4.340 0.000 0.000 0.268 483 L C 1.174 178.000 176.870 -0.075 0.000 1.158 483 L CA -0.246 54.533 54.840 -0.102 0.000 0.819 483 L CB 0.556 42.532 42.059 -0.138 0.000 1.112 483 L HN 0.756 nan 8.230 nan 0.000 0.458 484 G N 1.636 110.383 108.800 -0.087 0.000 3.217 484 G HA2 0.459 4.419 3.960 0.000 0.000 0.213 484 G HA3 0.459 4.419 3.960 0.000 0.000 0.213 484 G C -1.037 173.827 174.900 -0.060 0.000 1.294 484 G CA -0.784 44.273 45.100 -0.071 0.000 0.987 484 G HN 0.504 nan 8.290 nan 0.000 0.584 485 K N 1.565 121.934 120.400 -0.052 0.000 2.237 485 K HA 0.319 4.639 4.320 0.000 0.000 0.270 485 K C -2.282 174.298 176.600 -0.034 0.000 1.015 485 K CA -1.271 54.995 56.287 -0.035 0.000 0.949 485 K CB 1.146 33.630 32.500 -0.026 0.000 0.976 485 K HN 0.248 nan 8.250 nan 0.000 0.472 486 P HA 0.003 nan 4.420 nan 0.000 0.269 486 P C -0.503 176.800 177.300 0.005 0.000 1.215 486 P CA 0.091 63.186 63.100 -0.008 0.000 0.780 486 P CB 0.652 32.352 31.700 -0.001 0.000 0.898 495 V N 4.168 124.090 119.914 0.013 0.000 2.409 495 V HA 0.690 4.810 4.120 0.000 0.000 0.291 495 V C -0.065 176.028 176.094 -0.001 0.000 1.020 495 V CA -0.510 61.796 62.300 0.010 0.000 0.848 495 V CB 1.507 33.343 31.823 0.023 0.000 0.990 495 V HN 0.583 nan 8.190 nan 0.000 0.430 496 V N 2.959 122.855 119.914 -0.029 0.000 2.715 496 V HA 0.678 4.798 4.120 0.000 0.000 0.310 496 V C -0.119 175.932 176.094 -0.072 0.000 1.054 496 V CA -0.922 61.349 62.300 -0.049 0.000 0.928 496 V CB 1.869 33.648 31.823 -0.072 0.000 1.007 496 V HN 0.891 nan 8.190 nan 0.000 0.437 497 M N 3.442 122.987 119.600 -0.090 0.000 2.240 497 M HA 0.673 5.153 4.480 0.000 0.000 0.333 497 M C -0.049 176.160 176.300 -0.152 0.000 1.110 497 M CA 0.502 55.704 55.300 -0.163 0.000 1.173 497 M CB 0.994 33.455 32.600 -0.233 0.000 1.458 497 M HN 1.286 nan 8.290 nan 0.000 0.458 498 A N 3.447 126.167 122.820 -0.166 0.000 2.599 498 A HA 0.571 4.891 4.320 0.000 0.000 0.290 498 A C -1.645 175.874 177.584 -0.109 0.000 1.101 498 A CA -0.782 51.179 52.037 -0.126 0.000 0.674 498 A CB 1.545 20.470 19.000 -0.125 0.000 1.277 498 A HN 0.781 nan 8.150 nan 0.000 0.419 499 E N 0.193 120.355 120.200 -0.064 0.000 2.165 499 E HA 0.562 4.912 4.350 0.000 0.000 0.266 499 E C -0.775 175.837 176.600 0.019 0.000 0.889 499 E CA -0.589 55.791 56.400 -0.033 0.000 0.756 499 E CB 1.961 31.648 29.700 -0.021 0.000 1.131 499 E HN 0.834 nan 8.360 nan 0.000 0.411 500 A N 3.476 126.306 122.820 0.018 0.000 2.267 500 A HA 0.373 4.693 4.320 0.000 0.000 0.315 500 A C -0.254 177.431 177.584 0.168 0.000 1.297 500 A CA -0.623 51.477 52.037 0.105 0.000 0.865 500 A CB 0.741 19.638 19.000 -0.172 0.000 1.165 500 A HN 0.399 nan 8.150 nan 0.000 0.513 501 V N 2.656 122.721 119.914 0.252 0.000 2.439 501 V HA 0.421 4.541 4.120 0.000 0.000 0.271 501 V C 1.460 177.697 176.094 0.238 0.000 1.040 501 V CA 1.203 63.609 62.300 0.177 0.000 1.002 501 V CB 0.195 32.084 31.823 0.109 0.000 1.000 501 V HN 1.799 nan 8.190 nan 0.000 0.477 502 G N 4.661 113.555 108.800 0.156 0.000 2.273 502 G HA2 -0.290 3.670 3.960 0.000 0.000 0.280 502 G HA3 -0.290 3.670 3.960 0.000 0.000 0.280 502 G C 0.648 175.683 174.900 0.225 0.000 1.047 502 G CA 0.466 45.655 45.100 0.148 0.000 0.869 502 G HN 0.853 nan 8.290 nan 0.000 0.502 503 I N -0.567 120.111 120.570 0.179 0.000 3.369 503 I HA 0.057 4.227 4.170 0.000 0.000 0.288 503 I C 0.290 176.436 176.117 0.048 0.000 1.321 503 I CA 0.720 62.058 61.300 0.064 0.000 1.358 503 I CB 0.138 37.898 38.000 -0.399 0.000 1.038 503 I HN 0.211 nan 8.210 nan 0.000 0.516 504 D N 0.807 121.244 120.400 0.062 0.000 2.421 504 D HA 0.165 4.805 4.640 0.000 0.000 0.254 504 D C 1.141 177.464 176.300 0.038 0.000 1.238 504 D CA 0.163 54.183 54.000 0.032 0.000 0.919 504 D CB 1.636 42.444 40.800 0.014 0.000 1.152 504 D HN 0.102 nan 8.370 nan 0.000 0.552 505 K N 2.144 122.564 120.400 0.033 0.000 2.189 505 K HA -0.279 4.041 4.320 0.000 0.000 0.207 505 K C 1.622 178.231 176.600 0.014 0.000 1.046 505 K CA 2.687 58.988 56.287 0.023 0.000 0.928 505 K CB -1.566 30.937 32.500 0.005 0.000 0.720 505 K HN 0.697 nan 8.250 nan 0.000 0.458 506 D N -0.217 120.187 120.400 0.008 0.000 2.116 506 D HA 0.000 4.640 4.640 0.000 0.000 0.193 506 D C 1.729 178.035 176.300 0.009 0.000 0.998 506 D CA 2.268 56.271 54.000 0.004 0.000 0.836 506 D CB -0.559 40.242 40.800 0.001 0.000 0.951 506 D HN 0.820 nan 8.370 nan 0.000 0.449 507 K N 0.741 121.150 120.400 0.016 0.000 2.526 507 K HA 0.577 4.897 4.320 0.000 0.000 0.214 507 K C -1.661 174.955 176.600 0.028 0.000 1.088 507 K CA -0.643 55.655 56.287 0.018 0.000 1.058 507 K CB 0.463 32.974 32.500 0.017 0.000 1.653 507 K HN 0.222 nan 8.250 nan 0.000 0.521 508 P HA -0.269 nan 4.420 nan 0.000 0.217 508 P C 1.589 178.910 177.300 0.034 0.000 1.162 508 P CA 2.593 65.711 63.100 0.030 0.000 0.901 508 P CB 0.306 32.016 31.700 0.017 0.000 0.793 509 K N -0.100 120.315 120.400 0.025 0.000 2.437 509 K HA 0.050 4.370 4.320 0.000 0.000 0.198 509 K C 0.703 177.320 176.600 0.028 0.000 1.024 509 K CA 0.214 56.516 56.287 0.024 0.000 1.148 509 K CB -0.895 31.614 32.500 0.015 0.000 0.860 509 K HN 0.323 nan 8.250 nan 0.000 0.515 510 E N 0.925 121.145 120.200 0.032 0.000 2.167 510 E HA 0.511 4.861 4.350 0.000 0.000 0.284 510 E C -0.726 175.897 176.600 0.038 0.000 1.016 510 E CA -0.527 55.890 56.400 0.029 0.000 0.817 510 E CB 1.231 30.945 29.700 0.023 0.000 1.080 510 E HN 0.398 nan 8.360 nan 0.000 0.397 511 A N 4.154 126.992 122.820 0.031 0.000 2.366 511 A HA 0.400 4.720 4.320 0.000 0.000 0.272 511 A C -0.613 176.981 177.584 0.017 0.000 1.135 511 A CA -0.551 51.506 52.037 0.032 0.000 0.804 511 A CB 1.159 20.173 19.000 0.024 0.000 1.064 511 A HN 0.461 nan 8.150 nan 0.000 0.499 512 V N 2.922 122.842 119.914 0.010 0.000 2.735 512 V HA 0.607 4.727 4.120 0.000 0.000 0.310 512 V C 0.119 176.197 176.094 -0.026 0.000 1.061 512 V CA -0.349 61.949 62.300 -0.004 0.000 0.913 512 V CB 2.167 33.989 31.823 -0.002 0.000 1.005 512 V HN 0.924 nan 8.190 nan 0.000 0.428 513 T N 6.388 120.923 114.554 -0.031 0.000 2.870 513 T HA 0.526 4.876 4.350 0.000 0.000 0.300 513 T C -0.120 174.551 174.700 -0.047 0.000 0.989 513 T CA 0.360 62.407 62.100 -0.088 0.000 1.139 513 T CB 0.759 69.537 68.868 -0.149 0.000 0.920 513 T HN 1.225 nan 8.240 nan 0.000 0.537 514 V N -0.091 119.773 119.914 -0.084 0.000 3.167 514 V HA 1.012 5.132 4.120 0.000 0.000 0.310 514 V C -0.672 175.407 176.094 -0.025 0.000 1.207 514 V CA -1.660 60.632 62.300 -0.014 0.000 1.059 514 V CB 1.705 33.490 31.823 -0.063 0.000 1.079 514 V HN 0.954 nan 8.190 nan 0.000 0.446 515 A N 0.928 123.778 122.820 0.050 0.000 2.317 515 A HA 0.866 5.186 4.320 0.000 0.000 0.327 515 A C -0.699 176.881 177.584 -0.008 0.000 1.178 515 A CA -0.680 51.386 52.037 0.049 0.000 0.817 515 A CB 1.442 20.523 19.000 0.135 0.000 1.189 515 A HN 1.374 nan 8.150 nan 0.000 0.489 516 V N 2.860 122.749 119.914 -0.042 0.000 2.409 516 V HA 0.360 4.480 4.120 0.000 0.000 0.291 516 V C 0.083 176.159 176.094 -0.029 0.000 1.020 516 V CA -0.588 61.672 62.300 -0.066 0.000 0.848 516 V CB 1.505 33.216 31.823 -0.185 0.000 0.990 516 V HN 0.935 nan 8.190 nan 0.000 0.430 517 K N 6.544 126.955 120.400 0.017 0.000 2.183 517 K HA 0.822 5.142 4.320 0.000 0.000 0.274 517 K C -0.418 176.241 176.600 0.097 0.000 1.009 517 K CA -0.457 55.855 56.287 0.042 0.000 0.888 517 K CB 1.014 33.536 32.500 0.037 0.000 1.078 517 K HN 0.822 nan 8.250 nan 0.000 0.459 518 M N 2.112 121.773 119.600 0.102 0.000 2.843 518 M HA 0.435 4.915 4.480 0.000 0.000 0.273 518 M C -1.472 174.886 176.300 0.097 0.000 1.286 518 M CA -1.180 54.220 55.300 0.167 0.000 0.807 518 M CB 1.115 33.883 32.600 0.280 0.000 1.684 518 M HN 0.283 nan 8.290 nan 0.000 0.458 519 L N 1.571 122.848 121.223 0.090 0.000 2.379 519 L HA 0.514 4.854 4.340 0.000 0.000 0.269 519 L C 0.007 176.908 176.870 0.052 0.000 1.084 519 L CA -0.743 54.128 54.840 0.052 0.000 0.802 519 L CB 1.272 43.351 42.059 0.033 0.000 1.175 519 L HN 0.693 nan 8.230 nan 0.000 0.448 520 K N 0.487 120.908 120.400 0.035 0.000 2.102 520 K HA 0.046 4.366 4.320 0.000 0.000 0.244 520 K C 0.307 176.923 176.600 0.027 0.000 1.021 520 K CA -0.599 55.706 56.287 0.031 0.000 0.913 520 K CB 0.678 33.191 32.500 0.022 0.000 1.062 520 K HN 0.435 nan 8.250 nan 0.000 0.485 521 D N 1.164 121.579 120.400 0.025 0.000 2.218 521 D HA -0.138 4.502 4.640 0.000 0.000 0.204 521 D C 0.484 176.793 176.300 0.015 0.000 0.976 521 D CA 1.157 55.170 54.000 0.020 0.000 0.853 521 D CB 0.087 40.898 40.800 0.019 0.000 0.939 521 D HN 0.532 nan 8.370 nan 0.000 0.481 522 D N -0.655 119.753 120.400 0.014 0.000 2.491 522 D HA 0.183 4.823 4.640 0.000 0.000 0.228 522 D C 0.094 176.400 176.300 0.010 0.000 1.183 522 D CA -0.379 53.627 54.000 0.011 0.000 0.827 522 D CB -0.575 40.231 40.800 0.010 0.000 0.989 522 D HN 0.057 nan 8.370 nan 0.000 0.494 523 A N 0.760 123.586 122.820 0.011 0.000 2.483 523 A HA 0.462 4.782 4.320 0.000 0.000 0.238 523 A C 0.978 178.566 177.584 0.006 0.000 1.070 523 A CA 0.050 52.093 52.037 0.009 0.000 0.770 523 A CB 0.109 19.115 19.000 0.011 0.000 1.008 523 A HN 0.405 nan 8.150 nan 0.000 0.497 524 T N -1.172 113.385 114.554 0.004 0.000 2.884 524 T HA 0.370 4.720 4.350 0.000 0.000 0.277 524 T C 0.960 175.661 174.700 0.001 0.000 0.976 524 T CA 0.236 62.338 62.100 0.003 0.000 0.956 524 T CB 0.989 69.859 68.868 0.002 0.000 1.113 524 T HN 0.713 nan 8.240 nan 0.000 0.554 525 E N 0.024 120.224 120.200 0.000 0.000 2.077 525 E HA -0.168 4.182 4.350 0.000 0.000 0.193 525 E C 1.924 178.523 176.600 -0.002 0.000 0.989 525 E CA 0.996 57.395 56.400 -0.001 0.000 0.800 525 E CB -0.091 29.608 29.700 -0.001 0.000 0.746 525 E HN 0.575 nan 8.360 nan 0.000 0.452 526 K N 1.090 121.489 120.400 -0.001 0.000 2.152 526 K HA -0.162 4.158 4.320 0.000 0.000 0.206 526 K C 1.473 178.070 176.600 -0.004 0.000 1.048 526 K CA 1.786 58.071 56.287 -0.002 0.000 0.933 526 K CB -0.117 32.382 32.500 -0.001 0.000 0.721 526 K HN 0.200 nan 8.250 nan 0.000 0.447 527 D N -0.131 120.267 120.400 -0.002 0.000 2.144 527 D HA -0.145 4.495 4.640 0.000 0.000 0.200 527 D C 1.774 178.073 176.300 -0.002 0.000 0.978 527 D CA 0.793 54.791 54.000 -0.002 0.000 0.833 527 D CB -0.153 40.648 40.800 0.002 0.000 0.961 527 D HN 0.141 nan 8.370 nan 0.000 0.470 528 L N 1.292 122.513 121.223 -0.002 0.000 2.027 528 L HA -0.151 4.189 4.340 0.000 0.000 0.206 528 L C 2.337 179.203 176.870 -0.007 0.000 1.074 528 L CA 1.980 56.818 54.840 -0.004 0.000 0.745 528 L CB -0.955 41.100 42.059 -0.006 0.000 0.898 528 L HN 0.017 nan 8.230 nan 0.000 0.433 529 S N -1.679 114.016 115.700 -0.007 0.000 2.402 529 S HA -0.170 4.300 4.470 0.000 0.000 0.229 529 S C 1.747 176.339 174.600 -0.013 0.000 1.021 529 S CA 1.194 59.389 58.200 -0.009 0.000 0.974 529 S CB -0.633 62.563 63.200 -0.006 0.000 0.800 529 S HN 0.526 nan 8.310 nan 0.000 0.484 530 D N 1.075 121.467 120.400 -0.014 0.000 2.149 530 D HA 0.037 4.677 4.640 0.000 0.000 0.201 530 D C 1.801 178.089 176.300 -0.020 0.000 0.972 530 D CA 0.714 54.701 54.000 -0.021 0.000 0.835 530 D CB -0.413 40.374 40.800 -0.021 0.000 0.966 530 D HN 0.390 nan 8.370 nan 0.000 0.476 531 L N 0.123 121.338 121.223 -0.012 0.000 2.093 531 L HA -0.077 4.263 4.340 0.000 0.000 0.208 531 L C 2.041 178.901 176.870 -0.017 0.000 1.085 531 L CA 1.141 55.977 54.840 -0.008 0.000 0.755 531 L CB -0.296 41.766 42.059 0.006 0.000 0.904 531 L HN -0.124 nan 8.230 nan 0.000 0.435 532 V N -1.109 118.794 119.914 -0.019 0.000 2.244 532 V HA -0.273 3.847 4.120 0.000 0.000 0.244 532 V C 2.706 178.776 176.094 -0.039 0.000 1.042 532 V CA 1.859 64.143 62.300 -0.026 0.000 1.006 532 V CB -0.946 30.865 31.823 -0.020 0.000 0.641 532 V HN 0.644 nan 8.190 nan 0.000 0.446 533 S N -0.588 115.092 115.700 -0.034 0.000 2.374 533 S HA -0.337 4.133 4.470 0.000 0.000 0.227 533 S C 2.091 176.660 174.600 -0.052 0.000 1.037 533 S CA 2.416 60.592 58.200 -0.041 0.000 1.024 533 S CB -0.395 62.784 63.200 -0.034 0.000 0.861 533 S HN 0.712 nan 8.310 nan 0.000 0.456 534 E N -0.077 120.098 120.200 -0.042 0.000 2.077 534 E HA -0.175 4.175 4.350 0.000 0.000 0.193 534 E C 2.191 178.750 176.600 -0.068 0.000 0.989 534 E CA 1.319 57.701 56.400 -0.031 0.000 0.800 534 E CB -0.294 29.401 29.700 -0.009 0.000 0.746 534 E HN 0.714 nan 8.360 nan 0.000 0.452 535 M N 0.581 120.131 119.600 -0.084 0.000 2.086 535 M HA -0.173 4.307 4.480 0.000 0.000 0.261 535 M C 1.732 177.904 176.300 -0.214 0.000 1.067 535 M CA 1.579 56.793 55.300 -0.144 0.000 1.116 535 M CB -0.008 32.525 32.600 -0.112 0.000 1.348 535 M HN 0.013 nan 8.290 nan 0.000 0.407 536 E N 0.270 120.377 120.200 -0.155 0.000 2.110 536 E HA -0.197 4.153 4.350 0.000 0.000 0.193 536 E C 2.029 178.531 176.600 -0.163 0.000 0.988 536 E CA 1.229 57.537 56.400 -0.153 0.000 0.804 536 E CB -0.476 29.173 29.700 -0.085 0.000 0.745 536 E HN 0.555 nan 8.360 nan 0.000 0.458 537 M N 0.022 119.536 119.600 -0.143 0.000 2.159 537 M HA -0.066 4.414 4.480 0.000 0.000 0.263 537 M C 2.306 178.456 176.300 -0.249 0.000 1.063 537 M CA 1.249 56.458 55.300 -0.152 0.000 1.110 537 M CB -0.636 31.900 32.600 -0.107 0.000 1.374 537 M HN 0.134 nan 8.290 nan 0.000 0.411 538 M N -0.759 118.652 119.600 -0.314 0.000 2.229 538 M HA -0.204 4.276 4.480 0.000 0.000 0.264 538 M C 1.958 178.032 176.300 -0.376 0.000 1.063 538 M CA 1.355 56.407 55.300 -0.413 0.000 1.114 538 M CB -0.333 32.039 32.600 -0.380 0.000 1.387 538 M HN 0.176 nan 8.290 nan 0.000 0.420 539 K N 0.776 120.929 120.400 -0.411 0.000 2.025 539 K HA -0.145 4.176 4.320 0.000 0.000 0.207 539 K C 2.003 178.555 176.600 -0.081 0.000 1.049 539 K CA 1.805 57.865 56.287 -0.378 0.000 0.933 539 K CB -0.297 31.975 32.500 -0.380 0.000 0.714 539 K HN 0.463 nan 8.250 nan 0.000 0.438 540 M N -0.240 119.306 119.600 -0.090 0.000 2.349 540 M HA 0.001 4.481 4.480 0.000 0.000 0.266 540 M C 1.728 178.008 176.300 -0.033 0.000 1.076 540 M CA 1.504 56.786 55.300 -0.029 0.000 1.126 540 M CB -0.278 32.300 32.600 -0.037 0.000 1.392 540 M HN -0.029 nan 8.290 nan 0.000 0.440 541 I N 1.617 122.131 120.570 -0.093 0.000 2.361 541 I HA -0.016 4.154 4.170 0.000 0.000 0.251 541 I C 1.396 177.561 176.117 0.080 0.000 1.133 541 I CA 1.225 62.479 61.300 -0.076 0.000 1.413 541 I CB -1.030 36.834 38.000 -0.226 0.000 1.073 541 I HN 0.707 nan 8.210 nan 0.000 0.424 542 G N 1.057 109.916 108.800 0.100 0.000 2.710 542 G HA2 -0.184 3.777 3.960 0.000 0.000 0.668 542 G HA3 -0.184 3.777 3.960 0.000 0.000 0.668 542 G C -0.646 174.359 174.900 0.174 0.000 1.320 542 G CA -0.788 44.437 45.100 0.207 0.000 0.860 542 G HN 0.222 nan 8.290 nan 0.000 0.538 543 K N 0.480 120.944 120.400 0.107 0.000 2.159 543 K HA 0.655 4.975 4.320 0.000 0.000 0.266 543 K C -0.188 176.276 176.600 -0.227 0.000 0.975 543 K CA -0.843 55.433 56.287 -0.017 0.000 0.865 543 K CB 1.723 34.222 32.500 -0.001 0.000 1.087 543 K HN 0.701 nan 8.250 nan 0.000 0.446 544 H N 1.010 119.869 119.070 -0.352 0.000 3.046 544 H HA 0.174 4.731 4.556 0.000 0.000 0.363 544 H C 0.369 175.556 175.328 -0.234 0.000 1.203 544 H CA -0.018 55.736 56.048 -0.489 0.000 1.169 544 H CB 1.742 30.999 29.762 -0.842 0.000 1.851 544 H HN 0.588 nan 8.280 nan 0.000 0.546 545 K N 2.709 122.808 120.400 -0.501 0.000 2.152 545 K HA -0.131 4.189 4.320 0.000 0.000 0.206 545 K C 0.997 177.597 176.600 -0.000 0.000 1.048 545 K CA 2.021 58.175 56.287 -0.221 0.000 0.933 545 K CB -0.764 31.564 32.500 -0.286 0.000 0.721 545 K HN 0.728 nan 8.250 nan 0.000 0.447 546 N N -0.577 118.276 118.700 0.256 0.000 2.320 546 N HA 0.325 5.066 4.740 0.000 0.000 0.237 546 N C -0.974 174.612 175.510 0.127 0.000 1.129 546 N CA -0.157 52.991 53.050 0.163 0.000 0.854 546 N CB 0.332 38.903 38.487 0.140 0.000 1.083 546 N HN 0.372 nan 8.380 nan 0.000 0.504 547 I N 0.827 121.478 120.570 0.135 0.000 2.569 547 I HA 0.254 4.424 4.170 0.000 0.000 0.290 547 I C -0.470 175.715 176.117 0.113 0.000 1.088 547 I CA -0.928 60.464 61.300 0.154 0.000 1.047 547 I CB 2.173 40.268 38.000 0.158 0.000 1.237 547 I HN -0.064 nan 8.210 nan 0.000 0.421 548 I N 5.557 126.217 120.570 0.151 0.000 2.741 548 I HA -0.074 4.096 4.170 0.000 0.000 0.288 548 I C 0.308 176.469 176.117 0.074 0.000 1.192 548 I CA 0.654 62.014 61.300 0.100 0.000 1.426 548 I CB -0.323 37.750 38.000 0.123 0.000 1.367 548 I HN 0.683 nan 8.210 nan 0.000 0.563 549 N N 6.067 124.787 118.700 0.034 0.000 2.456 549 N HA 0.427 5.167 4.740 0.000 0.000 0.288 549 N C -0.481 175.035 175.510 0.010 0.000 1.059 549 N CA -0.930 52.129 53.050 0.015 0.000 0.946 549 N CB 1.787 40.292 38.487 0.029 0.000 1.150 549 N HN 0.356 nan 8.380 nan 0.000 0.479 550 L N 2.117 123.318 121.223 -0.037 0.000 2.416 550 L HA 0.153 4.493 4.340 0.000 0.000 0.272 550 L C 0.054 176.983 176.870 0.097 0.000 1.161 550 L CA 0.244 55.037 54.840 -0.077 0.000 0.845 550 L CB 0.492 42.344 42.059 -0.345 0.000 1.119 550 L HN 0.797 nan 8.230 nan 0.000 0.464 551 L N 4.241 125.525 121.223 0.101 0.000 2.749 551 L HA 0.558 4.898 4.340 0.000 0.000 0.242 551 L C 0.833 177.842 176.870 0.232 0.000 1.103 551 L CA 0.327 55.261 54.840 0.157 0.000 0.906 551 L CB 0.160 42.217 42.059 -0.003 0.000 1.228 551 L HN 0.871 nan 8.230 nan 0.000 0.517 552 G N -0.170 108.760 108.800 0.216 0.000 2.327 552 G HA2 0.565 4.525 3.960 0.000 0.000 0.291 552 G HA3 0.565 4.525 3.960 0.000 0.000 0.291 552 G C -2.166 172.841 174.900 0.178 0.000 1.290 552 G CA 0.024 45.302 45.100 0.297 0.000 0.857 552 G HN 0.138 nan 8.290 nan 0.000 0.520 553 A N -1.858 121.110 122.820 0.246 0.000 2.608 553 A HA 0.653 4.973 4.320 0.000 0.000 0.292 553 A C -1.068 176.666 177.584 0.250 0.000 1.066 553 A CA -0.023 52.137 52.037 0.205 0.000 0.676 553 A CB 1.013 20.086 19.000 0.122 0.000 1.277 553 A HN 1.883 nan 8.150 nan 0.000 0.413 554 C N 2.073 121.511 119.300 0.230 0.000 2.294 554 C HA 0.594 5.054 4.460 0.000 0.000 0.319 554 C C 1.525 176.544 174.990 0.049 0.000 1.164 554 C CA 0.281 59.401 59.018 0.171 0.000 1.497 554 C CB -0.406 27.474 27.740 0.234 0.000 2.061 554 C HN 0.981 nan 8.230 nan 0.000 0.438 555 T N -1.552 113.028 114.554 0.043 0.000 3.010 555 T HA 0.128 4.478 4.350 0.000 0.000 0.257 555 T C 0.362 175.054 174.700 -0.013 0.000 1.020 555 T CA 0.237 62.340 62.100 0.005 0.000 0.938 555 T CB 0.213 69.098 68.868 0.029 0.000 1.049 555 T HN 0.559 nan 8.240 nan 0.000 0.522 556 Q N 1.843 121.639 119.800 -0.006 0.000 2.266 556 Q HA 0.309 4.649 4.340 0.000 0.000 0.261 556 Q C -0.617 175.365 176.000 -0.030 0.000 0.985 556 Q CA -0.373 55.422 55.803 -0.013 0.000 0.873 556 Q CB 1.013 29.753 28.738 0.002 0.000 1.306 556 Q HN 0.366 nan 8.270 nan 0.000 0.447 557 D N 1.490 121.873 120.400 -0.030 0.000 3.163 557 D HA -0.142 4.498 4.640 0.000 0.000 0.207 557 D C 0.321 176.589 176.300 -0.053 0.000 1.209 557 D CA 1.808 55.788 54.000 -0.033 0.000 0.905 557 D CB -0.684 40.103 40.800 -0.022 0.000 0.832 557 D HN 0.849 nan 8.370 nan 0.000 0.387 558 G N 0.998 109.752 108.800 -0.077 0.000 2.361 558 G HA2 0.162 4.122 3.960 0.000 0.000 0.331 558 G HA3 0.162 4.122 3.960 0.000 0.000 0.331 558 G C -2.913 171.868 174.900 -0.199 0.000 1.324 558 G CA -0.802 44.224 45.100 -0.124 0.000 0.984 558 G HN 0.190 nan 8.290 nan 0.000 0.586 559 P HA 0.391 nan 4.420 nan 0.000 0.269 559 P C -0.167 176.808 177.300 -0.541 0.000 1.209 559 P CA -0.331 62.547 63.100 -0.370 0.000 0.776 559 P CB 1.232 32.709 31.700 -0.371 0.000 0.876 560 L N 4.435 125.491 121.223 -0.278 0.000 2.418 560 L HA 0.190 4.530 4.340 0.000 0.000 0.274 560 L C -1.054 175.785 176.870 -0.052 0.000 1.135 560 L CA 0.051 54.796 54.840 -0.159 0.000 0.870 560 L CB -0.910 41.120 42.059 -0.049 0.000 1.154 560 L HN 0.173 nan 8.230 nan 0.000 0.462 561 Y N 4.599 124.920 120.300 0.034 0.000 2.326 561 Y HA 0.469 5.019 4.550 0.000 0.000 0.331 561 Y C -0.238 175.679 175.900 0.029 0.000 0.962 561 Y CA -1.246 56.875 58.100 0.035 0.000 1.167 561 Y CB 1.733 40.226 38.460 0.055 0.000 1.148 561 Y HN 0.270 nan 8.280 nan 0.000 0.463 562 V N 5.970 125.986 119.914 0.169 0.000 2.348 562 V HA 0.334 4.454 4.120 0.000 0.000 0.270 562 V C 0.162 176.284 176.094 0.047 0.000 1.037 562 V CA -0.653 61.692 62.300 0.074 0.000 0.872 562 V CB 0.516 32.356 31.823 0.028 0.000 1.002 562 V HN 0.550 nan 8.190 nan 0.000 0.464 563 I N 6.718 127.306 120.570 0.030 0.000 2.312 563 I HA 0.475 4.645 4.170 0.000 0.000 0.291 563 I C 0.096 176.200 176.117 -0.021 0.000 1.031 563 I CA -0.328 60.962 61.300 -0.017 0.000 1.293 563 I CB 1.203 39.157 38.000 -0.076 0.000 1.403 563 I HN 0.530 nan 8.210 nan 0.000 0.484 564 V N 2.132 122.041 119.914 -0.008 0.000 3.126 564 V HA 0.524 4.644 4.120 0.000 0.000 0.314 564 V C -0.111 175.999 176.094 0.026 0.000 1.138 564 V CA -0.988 61.316 62.300 0.008 0.000 1.034 564 V CB 1.803 33.639 31.823 0.023 0.000 1.075 564 V HN 0.820 nan 8.190 nan 0.000 0.442 565 E N 1.007 121.226 120.200 0.032 0.000 2.442 565 E HA 0.057 4.407 4.350 0.000 0.000 0.262 565 E C -1.430 175.218 176.600 0.081 0.000 1.004 565 E CA -0.302 56.125 56.400 0.045 0.000 0.928 565 E CB 0.506 30.220 29.700 0.023 0.000 0.937 565 E HN 0.798 nan 8.360 nan 0.000 0.446 566 Y N 3.157 123.444 120.300 -0.023 0.000 2.313 566 Y HA 0.452 5.002 4.550 0.000 0.000 0.332 566 Y C -0.828 175.061 175.900 -0.018 0.000 1.071 566 Y CA -0.778 57.310 58.100 -0.021 0.000 1.169 566 Y CB 1.214 39.659 38.460 -0.024 0.000 1.192 566 Y HN 0.495 nan 8.280 nan 0.000 0.487 567 A N 4.577 126.959 122.820 -0.730 0.000 2.316 567 A HA 0.385 4.705 4.320 0.000 0.000 0.324 567 A C 0.944 177.975 177.584 -0.923 0.000 1.375 567 A CA -0.028 51.635 52.037 -0.623 0.000 0.882 567 A CB -0.103 18.712 19.000 -0.307 0.000 1.152 567 A HN 1.044 nan 8.150 nan 0.000 0.512 568 S N 2.468 117.650 115.700 -0.864 0.000 2.420 568 S HA -0.196 4.274 4.470 0.000 0.000 0.237 568 S C 1.099 175.600 174.600 -0.165 0.000 1.023 568 S CA 1.748 59.668 58.200 -0.466 0.000 0.991 568 S CB -0.306 62.835 63.200 -0.098 0.000 0.792 568 S HN 0.685 nan 8.310 nan 0.000 0.488 569 K N 1.382 121.695 120.400 -0.144 0.000 2.397 569 K HA 0.376 4.696 4.320 0.000 0.000 0.202 569 K C 1.193 177.795 176.600 0.003 0.000 1.022 569 K CA 0.220 56.501 56.287 -0.009 0.000 1.141 569 K CB 0.179 32.723 32.500 0.073 0.000 0.857 569 K HN 0.528 nan 8.250 nan 0.000 0.514 570 G N 2.777 111.536 108.800 -0.069 0.000 2.645 570 G HA2 -0.331 3.629 3.960 0.000 0.000 0.246 570 G HA3 -0.331 3.629 3.960 0.000 0.000 0.246 570 G C -0.498 174.377 174.900 -0.043 0.000 1.322 570 G CA -0.183 44.896 45.100 -0.034 0.000 0.898 570 G HN 0.575 nan 8.290 nan 0.000 0.573 571 N N -0.289 118.402 118.700 -0.015 0.000 2.525 571 N HA 0.406 5.146 4.740 0.000 0.000 0.271 571 N C 1.344 176.861 175.510 0.012 0.000 1.194 571 N CA 0.076 53.111 53.050 -0.024 0.000 0.964 571 N CB 1.123 39.598 38.487 -0.020 0.000 1.126 571 N HN 1.052 nan 8.380 nan 0.000 0.452 572 L N 1.335 122.543 121.223 -0.025 0.000 2.081 572 L HA -0.150 4.190 4.340 0.000 0.000 0.212 572 L C 2.411 179.335 176.870 0.090 0.000 1.080 572 L CA 1.763 56.609 54.840 0.009 0.000 0.754 572 L CB -0.758 41.271 42.059 -0.051 0.000 0.893 572 L HN 0.848 nan 8.230 nan 0.000 0.433 573 R N -0.424 120.112 120.500 0.059 0.000 2.070 573 R HA -0.188 4.152 4.340 0.000 0.000 0.233 573 R C 2.150 178.492 176.300 0.070 0.000 1.137 573 R CA 2.038 58.181 56.100 0.070 0.000 0.945 573 R CB -0.273 30.069 30.300 0.071 0.000 0.845 573 R HN 0.553 nan 8.270 nan 0.000 0.430 574 E N -0.716 119.526 120.200 0.069 0.000 2.072 574 E HA -0.236 4.114 4.350 0.000 0.000 0.191 574 E C 1.788 178.428 176.600 0.067 0.000 0.985 574 E CA 1.301 57.735 56.400 0.056 0.000 0.801 574 E CB -0.305 29.425 29.700 0.050 0.000 0.750 574 E HN 0.410 nan 8.360 nan 0.000 0.452 575 Y N 1.714 121.996 120.300 -0.029 0.000 2.114 575 Y HA -0.270 4.280 4.550 0.000 0.000 0.282 575 Y C 1.913 177.788 175.900 -0.042 0.000 1.165 575 Y CA 1.627 59.704 58.100 -0.038 0.000 1.148 575 Y CB -0.184 38.247 38.460 -0.048 0.000 0.972 575 Y HN -0.059 nan 8.280 nan 0.000 0.504 576 L N -0.371 120.881 121.223 0.048 0.000 2.027 576 L HA -0.185 4.155 4.340 0.000 0.000 0.206 576 L C 2.639 179.449 176.870 -0.100 0.000 1.074 576 L CA 1.491 56.293 54.840 -0.063 0.000 0.745 576 L CB -0.558 41.505 42.059 0.007 0.000 0.898 576 L HN 0.113 nan 8.230 nan 0.000 0.433 577 R N 0.109 120.580 120.500 -0.049 0.000 2.091 577 R HA -0.160 4.181 4.340 0.000 0.000 0.238 577 R C 2.421 178.678 176.300 -0.072 0.000 1.136 577 R CA 1.400 57.473 56.100 -0.045 0.000 0.959 577 R CB -0.547 29.746 30.300 -0.010 0.000 0.856 577 R HN 0.362 nan 8.270 nan 0.000 0.437 578 A N 1.849 124.612 122.820 -0.094 0.000 1.972 578 A HA -0.138 4.182 4.320 0.000 0.000 0.219 578 A C 1.440 178.937 177.584 -0.146 0.000 1.169 578 A CA 1.234 53.206 52.037 -0.109 0.000 0.635 578 A CB -0.189 18.743 19.000 -0.114 0.000 0.810 578 A HN 0.239 nan 8.150 nan 0.000 0.446 579 R N -0.024 120.349 120.500 -0.212 0.000 3.130 579 R HA 0.306 4.646 4.340 0.000 0.000 0.348 579 R C -0.752 175.465 176.300 -0.139 0.000 1.241 579 R CA -0.358 55.626 56.100 -0.194 0.000 1.141 579 R CB -0.401 29.733 30.300 -0.276 0.000 1.453 579 R HN 0.333 nan 8.270 nan 0.000 0.590 580 R N 1.404 121.843 120.500 -0.102 0.000 2.539 580 R HA 0.301 4.641 4.340 0.000 0.000 0.275 580 R C -2.219 174.048 176.300 -0.056 0.000 1.077 580 R CA -1.609 54.446 56.100 -0.074 0.000 1.097 580 R CB 0.409 30.674 30.300 -0.059 0.000 1.018 580 R HN 0.097 nan 8.270 nan 0.000 0.483 581 P HA 0.086 nan 4.420 nan 0.000 0.269 581 P C -2.347 174.936 177.300 -0.028 0.000 1.215 581 P CA -0.921 62.161 63.100 -0.030 0.000 0.780 581 P CB 0.154 31.843 31.700 -0.019 0.000 0.898 582 P HA 0.333 nan 4.420 nan 0.000 0.274 582 P C -0.307 176.982 177.300 -0.017 0.000 1.231 582 P CA 0.416 63.504 63.100 -0.021 0.000 0.790 582 P CB 0.412 32.101 31.700 -0.019 0.000 0.951 583 G N -0.191 108.600 108.800 -0.016 0.000 3.421 583 G HA2 0.392 4.352 3.960 0.000 0.000 0.656 583 G HA3 0.392 4.352 3.960 0.000 0.000 0.656 583 G C -0.250 174.642 174.900 -0.015 0.000 1.007 583 G CA 0.124 45.216 45.100 -0.014 0.000 0.811 583 G HN 1.020 nan 8.290 nan 0.000 0.433 590 I N -0.281 120.286 120.570 -0.004 0.000 1.550 590 I HA 0.748 4.918 4.170 0.000 0.000 0.289 590 I C 0.381 176.494 176.117 -0.007 0.000 0.353 590 I CA 0.112 61.410 61.300 -0.002 0.000 3.337 590 I CB -0.701 37.300 38.000 0.003 0.000 1.550 590 I HN 0.700 nan 8.210 nan 0.000 0.548 591 N N 2.403 121.098 118.700 -0.008 0.000 2.503 591 N HA 0.587 5.327 4.740 0.000 0.000 0.267 591 N C -0.575 174.920 175.510 -0.026 0.000 1.214 591 N CA -0.207 52.835 53.050 -0.013 0.000 0.959 591 N CB 0.736 39.218 38.487 -0.008 0.000 1.142 591 N HN 0.805 nan 8.380 nan 0.000 0.455 592 R N 0.271 120.753 120.500 -0.029 0.000 2.744 592 R HA 0.604 4.944 4.340 0.000 0.000 0.279 592 R C -1.325 174.946 176.300 -0.048 0.000 0.977 592 R CA -1.079 54.994 56.100 -0.044 0.000 0.906 592 R CB 2.085 32.363 30.300 -0.037 0.000 1.197 592 R HN 0.366 nan 8.270 nan 0.000 0.463 593 V N 3.241 123.113 119.914 -0.070 0.000 2.384 593 V HA 0.159 4.279 4.120 0.000 0.000 0.257 593 V C -1.591 174.459 176.094 -0.073 0.000 0.969 593 V CA -1.120 61.138 62.300 -0.070 0.000 0.910 593 V CB 1.130 32.897 31.823 -0.094 0.000 1.150 593 V HN 0.691 nan 8.190 nan 0.000 0.481 594 P HA -0.206 nan 4.420 nan 0.000 0.218 594 P C 1.281 178.556 177.300 -0.042 0.000 1.148 594 P CA 1.400 64.472 63.100 -0.046 0.000 0.822 594 P CB 0.351 32.032 31.700 -0.033 0.000 0.784 595 E N 0.692 120.871 120.200 -0.035 0.000 2.510 595 E HA -0.161 4.189 4.350 0.000 0.000 0.202 595 E C 0.766 177.346 176.600 -0.033 0.000 1.072 595 E CA 0.916 57.300 56.400 -0.027 0.000 0.883 595 E CB -0.567 29.122 29.700 -0.018 0.000 0.818 595 E HN 0.422 nan 8.360 nan 0.000 0.548 596 E N 0.541 120.707 120.200 -0.057 0.000 2.758 596 E HA 0.059 4.409 4.350 0.000 0.000 0.215 596 E C -0.292 176.247 176.600 -0.101 0.000 0.985 596 E CA -0.335 56.019 56.400 -0.075 0.000 1.102 596 E CB 0.565 30.201 29.700 -0.106 0.000 1.042 596 E HN 0.211 nan 8.360 nan 0.000 0.480 597 Q N 1.169 120.923 119.800 -0.078 0.000 2.348 597 Q HA -0.082 4.258 4.340 0.000 0.000 0.331 597 Q C -0.301 175.662 176.000 -0.060 0.000 1.099 597 Q CA 0.387 56.146 55.803 -0.073 0.000 1.021 597 Q CB 0.457 29.168 28.738 -0.044 0.000 1.166 597 Q HN 0.024 nan 8.270 nan 0.000 0.393 598 M N 3.319 122.878 119.600 -0.069 0.000 2.188 598 M HA 0.087 4.567 4.480 0.000 0.000 0.354 598 M C -0.161 176.137 176.300 -0.005 0.000 1.342 598 M CA 0.485 55.757 55.300 -0.047 0.000 1.117 598 M CB 1.020 33.575 32.600 -0.074 0.000 1.670 598 M HN 0.684 nan 8.290 nan 0.000 0.466 599 T N 1.022 115.586 114.554 0.017 0.000 2.874 599 T HA 0.295 4.645 4.350 0.000 0.000 0.281 599 T C 0.874 175.636 174.700 0.103 0.000 0.994 599 T CA -0.624 61.517 62.100 0.068 0.000 1.015 599 T CB 0.439 69.347 68.868 0.067 0.000 1.028 599 T HN 0.544 nan 8.240 nan 0.000 0.523 600 F N 1.043 121.009 119.950 0.026 0.000 2.171 600 F HA 0.046 4.573 4.527 0.000 0.000 0.300 600 F C 2.500 178.346 175.800 0.076 0.000 1.090 600 F CA 1.654 59.695 58.000 0.068 0.000 1.293 600 F CB -0.234 38.814 39.000 0.080 0.000 1.013 600 F HN 0.704 nan 8.300 nan 0.000 0.486 601 K N 0.154 120.642 120.400 0.146 0.000 2.097 601 K HA -0.195 4.125 4.320 0.000 0.000 0.206 601 K C 1.718 178.303 176.600 -0.025 0.000 1.049 601 K CA 1.833 58.153 56.287 0.054 0.000 0.933 601 K CB -0.322 32.225 32.500 0.078 0.000 0.717 601 K HN 0.246 nan 8.250 nan 0.000 0.442 602 D N 1.081 121.468 120.400 -0.022 0.000 2.104 602 D HA -0.186 4.454 4.640 0.000 0.000 0.194 602 D C 2.062 178.302 176.300 -0.099 0.000 0.994 602 D CA 1.093 55.075 54.000 -0.031 0.000 0.830 602 D CB -0.211 40.585 40.800 -0.006 0.000 0.959 602 D HN 0.252 nan 8.370 nan 0.000 0.452 603 L N 0.605 121.700 121.223 -0.214 0.000 2.012 603 L HA -0.163 4.177 4.340 0.000 0.000 0.210 603 L C 2.665 179.320 176.870 -0.359 0.000 1.073 603 L CA 0.749 55.329 54.840 -0.433 0.000 0.748 603 L CB -0.509 41.093 42.059 -0.761 0.000 0.891 603 L HN -0.062 nan 8.230 nan 0.000 0.431 604 V N -1.014 118.767 119.914 -0.223 0.000 2.407 604 V HA -0.282 3.839 4.120 0.000 0.000 0.248 604 V C 2.708 178.837 176.094 0.058 0.000 1.055 604 V CA 1.961 64.259 62.300 -0.004 0.000 1.049 604 V CB -0.221 31.586 31.823 -0.027 0.000 0.662 604 V HN 0.460 nan 8.190 nan 0.000 0.455 605 S N -0.979 114.732 115.700 0.019 0.000 2.368 605 S HA -0.250 4.220 4.470 0.000 0.000 0.224 605 S C 2.183 176.850 174.600 0.112 0.000 1.029 605 S CA 1.832 60.082 58.200 0.082 0.000 0.988 605 S CB -0.620 62.603 63.200 0.038 0.000 0.838 605 S HN 0.768 nan 8.310 nan 0.000 0.462 606 C N 1.245 120.555 119.300 0.016 0.000 2.413 606 C HA -0.068 4.392 4.460 0.000 0.000 0.277 606 C C 2.744 177.756 174.990 0.037 0.000 1.228 606 C CA 1.908 60.917 59.018 -0.015 0.000 1.731 606 C CB -1.867 25.817 27.740 -0.094 0.000 2.042 606 C HN 0.646 nan 8.230 nan 0.000 0.468 607 T N -0.458 114.131 114.554 0.057 0.000 2.746 607 T HA -0.182 4.168 4.350 0.000 0.000 0.267 607 T C 1.494 176.381 174.700 0.312 0.000 1.039 607 T CA 2.098 64.307 62.100 0.181 0.000 1.142 607 T CB -0.678 68.342 68.868 0.254 0.000 0.866 607 T HN 0.788 nan 8.240 nan 0.000 0.444 608 Y N 1.972 122.360 120.300 0.148 0.000 2.145 608 Y HA -0.179 4.371 4.550 0.000 0.000 0.286 608 Y C 2.527 178.491 175.900 0.107 0.000 1.145 608 Y CA 1.375 59.551 58.100 0.127 0.000 1.148 608 Y CB -0.464 38.044 38.460 0.080 0.000 0.981 608 Y HN 0.228 nan 8.280 nan 0.000 0.507 609 Q N 0.105 119.927 119.800 0.036 0.000 2.096 609 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 609 Q C 2.331 178.289 176.000 -0.070 0.000 0.982 609 Q CA 2.121 57.886 55.803 -0.064 0.000 0.850 609 Q CB -0.309 28.455 28.738 0.042 0.000 0.901 609 Q HN 0.525 nan 8.270 nan 0.000 0.422 610 L N 0.049 121.294 121.223 0.036 0.000 2.093 610 L HA -0.151 4.189 4.340 0.000 0.000 0.208 610 L C 2.495 179.420 176.870 0.091 0.000 1.085 610 L CA 0.797 55.695 54.840 0.096 0.000 0.755 610 L CB -0.557 41.605 42.059 0.171 0.000 0.904 610 L HN 0.220 nan 8.230 nan 0.000 0.435 611 A N -0.161 122.708 122.820 0.081 0.000 1.933 611 A HA -0.203 4.117 4.320 0.000 0.000 0.218 611 A C 2.425 179.834 177.584 -0.293 0.000 1.175 611 A CA 1.347 53.242 52.037 -0.236 0.000 0.628 611 A CB -0.455 18.431 19.000 -0.190 0.000 0.814 611 A HN 0.278 nan 8.150 nan 0.000 0.444 612 R N -1.001 119.319 120.500 -0.300 0.000 2.081 612 R HA -0.121 4.219 4.340 0.000 0.000 0.235 612 R C 2.418 178.548 176.300 -0.283 0.000 1.131 612 R CA 1.251 57.193 56.100 -0.263 0.000 0.960 612 R CB -0.621 29.517 30.300 -0.269 0.000 0.856 612 R HN 0.545 nan 8.270 nan 0.000 0.436 613 G N 0.584 109.222 108.800 -0.270 0.000 2.418 613 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 613 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 613 G C 1.360 176.061 174.900 -0.332 0.000 1.158 613 G CA 0.450 45.338 45.100 -0.353 0.000 0.771 613 G HN 0.094 nan 8.290 nan 0.000 0.545 614 M N 0.526 119.869 119.600 -0.429 0.000 2.175 614 M HA 0.030 4.510 4.480 0.000 0.000 0.264 614 M C 2.243 178.151 176.300 -0.653 0.000 1.063 614 M CA 1.048 55.910 55.300 -0.729 0.000 1.119 614 M CB -1.066 30.599 32.600 -1.558 0.000 1.377 614 M HN 0.490 nan 8.290 nan 0.000 0.415 615 E N -0.581 119.341 120.200 -0.462 0.000 2.085 615 E HA -0.270 4.080 4.350 0.000 0.000 0.194 615 E C 2.080 178.588 176.600 -0.153 0.000 0.994 615 E CA 1.458 57.752 56.400 -0.177 0.000 0.801 615 E CB -0.274 29.376 29.700 -0.083 0.000 0.743 615 E HN 0.530 nan 8.360 nan 0.000 0.453 616 Y N 0.384 120.504 120.300 -0.299 0.000 2.200 616 Y HA -0.199 4.351 4.550 0.000 0.000 0.290 616 Y C 2.096 177.889 175.900 -0.178 0.000 1.137 616 Y CA 1.351 59.303 58.100 -0.246 0.000 1.163 616 Y CB -0.200 37.971 38.460 -0.481 0.000 0.988 616 Y HN 0.147 nan 8.280 nan 0.000 0.518 617 L N 0.742 121.834 121.223 -0.219 0.000 1.989 617 L HA -0.158 4.182 4.340 0.000 0.000 0.211 617 L C 2.571 179.328 176.870 -0.187 0.000 1.071 617 L CA 2.223 56.967 54.840 -0.160 0.000 0.749 617 L CB -1.375 40.690 42.059 0.010 0.000 0.890 617 L HN 0.313 nan 8.230 nan 0.000 0.431 618 A N -1.208 121.483 122.820 -0.215 0.000 1.940 618 A HA -0.238 4.082 4.320 0.000 0.000 0.219 618 A C 2.477 179.820 177.584 -0.401 0.000 1.176 618 A CA 2.062 53.841 52.037 -0.430 0.000 0.631 618 A CB -1.128 17.640 19.000 -0.386 0.000 0.814 618 A HN 0.649 nan 8.150 nan 0.000 0.446 619 S N -1.131 114.389 115.700 -0.301 0.000 2.447 619 S HA -0.131 4.339 4.470 0.000 0.000 0.233 619 S C 1.455 175.910 174.600 -0.242 0.000 1.006 619 S CA 1.241 59.297 58.200 -0.240 0.000 0.957 619 S CB -0.243 62.828 63.200 -0.215 0.000 0.773 619 S HN 0.523 nan 8.310 nan 0.000 0.507 620 Q N 0.962 120.574 119.800 -0.314 0.000 2.320 620 Q HA 0.256 4.596 4.340 0.000 0.000 0.201 620 Q C -0.152 175.806 176.000 -0.071 0.000 0.910 620 Q CA 0.123 55.784 55.803 -0.235 0.000 0.946 620 Q CB -0.163 28.370 28.738 -0.342 0.000 1.062 620 Q HN 0.697 nan 8.270 nan 0.000 0.503 621 K N -0.493 119.907 120.400 -0.002 0.000 3.071 621 K HA -0.168 4.152 4.320 0.000 0.000 0.265 621 K C -0.780 175.958 176.600 0.229 0.000 1.060 621 K CA 0.402 56.806 56.287 0.194 0.000 0.767 621 K CB -2.326 30.248 32.500 0.123 0.000 1.241 621 K HN 0.236 nan 8.250 nan 0.000 0.486 622 C N 0.947 120.396 119.300 0.247 0.000 2.455 622 C HA 0.668 5.128 4.460 0.000 0.000 0.320 622 C C 0.653 175.817 174.990 0.290 0.000 1.226 622 C CA -1.169 57.959 59.018 0.182 0.000 1.569 622 C CB 0.475 28.262 27.740 0.079 0.000 2.200 622 C HN 0.432 nan 8.230 nan 0.000 0.491 623 I N 1.175 121.850 120.570 0.175 0.000 2.437 623 I HA 0.378 4.548 4.170 0.000 0.000 0.298 623 I C 1.076 177.268 176.117 0.126 0.000 0.984 623 I CA -0.235 61.198 61.300 0.223 0.000 1.214 623 I CB 0.950 39.045 38.000 0.158 0.000 1.365 623 I HN 0.747 nan 8.210 nan 0.000 0.469 624 H N 5.748 124.891 119.070 0.122 0.000 2.355 624 H HA 0.104 4.660 4.556 0.000 0.000 0.303 624 H C 0.988 176.249 175.328 -0.112 0.000 1.061 624 H CA 1.692 57.752 56.048 0.021 0.000 1.368 624 H CB 0.452 30.224 29.762 0.017 0.000 1.412 624 H HN 0.851 nan 8.280 nan 0.000 0.523 625 R N -0.822 119.728 120.500 0.084 0.000 3.870 625 R HA -0.187 4.153 4.340 0.000 0.000 0.463 625 R C -0.254 176.096 176.300 0.084 0.000 0.790 625 R CA 1.480 57.482 56.100 -0.164 0.000 1.576 625 R CB -1.445 28.507 30.300 -0.580 0.000 2.233 625 R HN 0.313 nan 8.270 nan 0.000 0.463 626 D N 0.343 120.914 120.400 0.285 0.000 2.945 626 D HA 0.185 4.825 4.640 0.000 0.000 0.366 626 D C -1.123 175.252 176.300 0.125 0.000 1.352 626 D CA -0.445 53.650 54.000 0.159 0.000 0.810 626 D CB 0.387 41.187 40.800 0.001 0.000 1.170 626 D HN 0.024 nan 8.370 nan 0.000 0.461 627 L N 1.557 122.816 121.223 0.060 0.000 2.360 627 L HA 0.685 5.025 4.340 0.000 0.000 0.276 627 L C -0.457 176.347 176.870 -0.109 0.000 1.121 627 L CA 0.151 54.880 54.840 -0.187 0.000 0.845 627 L CB 0.544 42.590 42.059 -0.021 0.000 1.143 627 L HN 0.229 nan 8.230 nan 0.000 0.452 628 A N 3.759 126.458 122.820 -0.202 0.000 2.583 628 A HA 0.652 4.973 4.320 0.000 0.000 0.292 628 A C 0.466 177.996 177.584 -0.090 0.000 1.045 628 A CA -0.138 51.788 52.037 -0.185 0.000 0.672 628 A CB 0.126 18.617 19.000 -0.847 0.000 1.283 628 A HN 1.025 nan 8.150 nan 0.000 0.419 629 A N 0.682 123.534 122.820 0.054 0.000 1.948 629 A HA -0.185 4.135 4.320 0.000 0.000 0.220 629 A C 1.895 179.462 177.584 -0.029 0.000 1.177 629 A CA 2.265 54.319 52.037 0.028 0.000 0.636 629 A CB -0.674 18.388 19.000 0.104 0.000 0.815 629 A HN 1.212 nan 8.150 nan 0.000 0.449 630 R N -0.363 120.102 120.500 -0.058 0.000 2.241 630 R HA -0.010 4.330 4.340 0.000 0.000 0.224 630 R C 0.859 177.097 176.300 -0.103 0.000 1.101 630 R CA 1.712 57.767 56.100 -0.076 0.000 0.995 630 R CB -0.688 29.549 30.300 -0.105 0.000 0.870 630 R HN 0.615 nan 8.270 nan 0.000 0.463 631 N N 0.131 118.747 118.700 -0.140 0.000 2.238 631 N HA 0.135 4.876 4.740 0.000 0.000 0.222 631 N C -1.239 174.183 175.510 -0.146 0.000 1.133 631 N CA -0.353 52.610 53.050 -0.145 0.000 0.854 631 N CB 1.207 39.591 38.487 -0.171 0.000 1.041 631 N HN -0.077 nan 8.380 nan 0.000 0.510 632 V N 1.907 121.749 119.914 -0.120 0.000 2.459 632 V HA 0.402 4.522 4.120 0.000 0.000 0.295 632 V C -0.133 175.897 176.094 -0.105 0.000 1.029 632 V CA -0.678 61.553 62.300 -0.114 0.000 0.874 632 V CB 1.984 33.742 31.823 -0.108 0.000 0.985 632 V HN 0.112 nan 8.190 nan 0.000 0.438 633 L N 4.599 125.757 121.223 -0.107 0.000 2.334 633 L HA 0.705 5.046 4.340 0.000 0.000 0.272 633 L C -0.724 176.040 176.870 -0.178 0.000 1.020 633 L CA -0.917 53.847 54.840 -0.125 0.000 0.812 633 L CB 2.129 44.125 42.059 -0.105 0.000 1.264 633 L HN 0.330 nan 8.230 nan 0.000 0.439 634 V N 0.419 120.194 119.914 -0.232 0.000 2.448 634 V HA 0.474 4.595 4.120 0.000 0.000 0.295 634 V C 0.174 176.117 176.094 -0.250 0.000 1.025 634 V CA -0.537 61.568 62.300 -0.325 0.000 0.859 634 V CB 1.737 33.177 31.823 -0.639 0.000 0.988 634 V HN 0.896 nan 8.190 nan 0.000 0.431 635 T N 0.178 114.608 114.554 -0.206 0.000 2.940 635 T HA 0.533 4.883 4.350 0.000 0.000 0.288 635 T C 0.810 175.442 174.700 -0.114 0.000 1.033 635 T CA -0.280 61.720 62.100 -0.167 0.000 1.033 635 T CB 2.017 70.805 68.868 -0.134 0.000 1.079 635 T HN 0.507 nan 8.240 nan 0.000 0.496 636 E N 2.234 122.386 120.200 -0.081 0.000 2.786 636 E HA -0.312 4.038 4.350 0.000 0.000 0.237 636 E C 0.619 177.208 176.600 -0.018 0.000 0.950 636 E CA 2.917 59.297 56.400 -0.033 0.000 1.380 636 E CB -0.935 28.755 29.700 -0.018 0.000 1.351 636 E HN 0.913 nan 8.360 nan 0.000 0.484 637 N N 1.259 119.945 118.700 -0.024 0.000 2.802 637 N HA 0.136 4.876 4.740 0.000 0.000 0.288 637 N C -0.945 174.553 175.510 -0.020 0.000 1.268 637 N CA 0.455 53.499 53.050 -0.010 0.000 1.035 637 N CB -0.059 38.423 38.487 -0.008 0.000 1.353 637 N HN 0.202 nan 8.380 nan 0.000 0.522 638 N N -1.318 117.357 118.700 -0.042 0.000 2.727 638 N HA -0.155 4.585 4.740 0.000 0.000 0.249 638 N C -1.111 174.332 175.510 -0.111 0.000 1.048 638 N CA 0.451 53.446 53.050 -0.093 0.000 0.714 638 N CB -1.674 36.823 38.487 0.017 0.000 0.959 638 N HN 0.169 nan 8.380 nan 0.000 0.544 639 V N 1.219 121.064 119.914 -0.115 0.000 2.383 639 V HA 0.298 4.418 4.120 0.000 0.000 0.275 639 V C 0.826 176.846 176.094 -0.123 0.000 1.036 639 V CA -0.520 61.728 62.300 -0.088 0.000 0.889 639 V CB 1.372 33.156 31.823 -0.065 0.000 0.985 639 V HN 0.141 nan 8.190 nan 0.000 0.459 640 M N 5.430 124.972 119.600 -0.098 0.000 2.185 640 M HA 0.427 4.907 4.480 0.000 0.000 0.357 640 M C -0.215 176.049 176.300 -0.061 0.000 1.260 640 M CA 0.110 55.348 55.300 -0.105 0.000 1.124 640 M CB 0.295 32.847 32.600 -0.080 0.000 1.600 640 M HN 0.493 nan 8.290 nan 0.000 0.467 641 K N 3.989 124.348 120.400 -0.067 0.000 2.545 641 K HA 0.561 4.881 4.320 0.000 0.000 0.252 641 K C -0.728 175.865 176.600 -0.012 0.000 0.948 641 K CA -0.565 55.711 56.287 -0.019 0.000 0.827 641 K CB 2.090 34.578 32.500 -0.020 0.000 1.128 641 K HN 0.623 nan 8.250 nan 0.000 0.429 642 I N 2.710 123.294 120.570 0.023 0.000 2.648 642 I HA 0.081 4.251 4.170 0.000 0.000 0.284 642 I C 0.478 176.622 176.117 0.045 0.000 1.153 642 I CA 0.402 61.692 61.300 -0.017 0.000 1.426 642 I CB 0.744 38.757 38.000 0.022 0.000 1.381 642 I HN 0.714 nan 8.210 nan 0.000 0.571 643 A N 4.303 127.048 122.820 -0.125 0.000 2.524 643 A HA 0.548 4.868 4.320 0.000 0.000 0.289 643 A C -0.500 176.911 177.584 -0.289 0.000 1.248 643 A CA -0.418 51.567 52.037 -0.086 0.000 0.712 643 A CB 1.226 20.225 19.000 -0.001 0.000 1.312 643 A HN 0.709 nan 8.150 nan 0.000 0.441 644 D N -1.441 118.872 120.400 -0.144 0.000 3.187 644 D HA -0.132 4.509 4.640 0.000 0.000 0.244 644 D C -0.849 175.220 176.300 -0.384 0.000 1.114 644 D CA 0.609 54.514 54.000 -0.158 0.000 0.920 644 D CB -1.092 39.635 40.800 -0.121 0.000 0.970 644 D HN 0.436 nan 8.370 nan 0.000 0.418 645 F N -0.197 119.677 119.950 -0.127 0.000 2.798 645 F HA 0.323 4.850 4.527 0.000 0.000 0.291 645 F C 2.208 177.869 175.800 -0.233 0.000 1.174 645 F CA 0.195 58.038 58.000 -0.262 0.000 1.392 645 F CB 0.540 39.439 39.000 -0.168 0.000 0.966 645 F HN 0.292 nan 8.300 nan 0.000 0.509 646 G N 0.034 108.767 108.800 -0.112 0.000 2.422 646 G HA2 -0.147 3.813 3.960 0.000 0.000 0.218 646 G HA3 -0.147 3.813 3.960 0.000 0.000 0.218 646 G C 1.403 176.225 174.900 -0.129 0.000 1.140 646 G CA 0.609 45.654 45.100 -0.090 0.000 0.775 646 G HN 0.426 nan 8.290 nan 0.000 0.545 647 L N 0.430 121.528 121.223 -0.208 0.000 2.693 647 L HA 0.421 4.761 4.340 0.000 0.000 0.235 647 L C 1.591 178.281 176.870 -0.300 0.000 1.127 647 L CA -0.443 54.259 54.840 -0.229 0.000 0.914 647 L CB 0.233 42.160 42.059 -0.220 0.000 1.193 647 L HN 0.168 nan 8.230 nan 0.000 0.502 648 A N 1.010 123.658 122.820 -0.287 0.000 2.466 648 A HA 0.448 4.768 4.320 0.000 0.000 0.238 648 A C 0.117 177.572 177.584 -0.215 0.000 1.074 648 A CA 0.295 52.193 52.037 -0.230 0.000 0.774 648 A CB 0.235 19.221 19.000 -0.023 0.000 1.015 648 A HN 0.201 nan 8.150 nan 0.000 0.498 649 R N 0.596 120.958 120.500 -0.230 0.000 2.740 649 R HA 0.354 4.694 4.340 0.000 0.000 0.273 649 R C -1.747 174.497 176.300 -0.094 0.000 0.998 649 R CA -0.817 55.141 56.100 -0.236 0.000 0.900 649 R CB 1.709 31.657 30.300 -0.587 0.000 1.223 649 R HN 0.832 nan 8.270 nan 0.000 0.466 650 D N 2.221 122.601 120.400 -0.032 0.000 2.317 650 D HA 0.227 4.867 4.640 0.000 0.000 0.234 650 D C 0.653 176.984 176.300 0.052 0.000 1.112 650 D CA -0.505 53.505 54.000 0.017 0.000 0.840 650 D CB 0.665 41.472 40.800 0.012 0.000 1.078 650 D HN 0.566 nan 8.370 nan 0.000 0.486 651 I N 1.008 121.615 120.570 0.061 0.000 3.736 651 I HA 0.319 4.489 4.170 0.000 0.000 0.338 651 I C 0.286 176.437 176.117 0.056 0.000 1.558 651 I CA -0.830 60.509 61.300 0.065 0.000 1.147 651 I CB -0.342 37.686 38.000 0.046 0.000 1.275 651 I HN 0.171 nan 8.210 nan 0.000 0.454 652 N N 2.624 121.356 118.700 0.053 0.000 2.483 652 N HA 0.002 4.742 4.740 0.000 0.000 0.264 652 N C 0.053 175.578 175.510 0.025 0.000 1.197 652 N CA 0.395 53.472 53.050 0.044 0.000 0.927 652 N CB 0.173 38.679 38.487 0.033 0.000 1.065 652 N HN 0.569 nan 8.380 nan 0.000 0.461 653 N N 0.622 119.335 118.700 0.022 0.000 2.878 653 N HA -0.194 4.546 4.740 0.000 0.000 0.247 653 N C -0.960 174.541 175.510 -0.016 0.000 1.021 653 N CA 0.743 53.797 53.050 0.005 0.000 0.873 653 N CB -1.166 37.322 38.487 0.002 0.000 1.128 653 N HN 0.571 nan 8.380 nan 0.000 0.571 654 I N -4.242 116.315 120.570 -0.022 0.000 2.769 654 I HA 0.450 4.620 4.170 0.000 0.000 0.298 654 I C 0.076 176.149 176.117 -0.073 0.000 1.128 654 I CA -0.917 60.336 61.300 -0.078 0.000 1.031 654 I CB 1.970 39.906 38.000 -0.107 0.000 1.235 654 I HN -0.321 nan 8.210 nan 0.000 0.423 655 D N 2.781 123.103 120.400 -0.131 0.000 2.224 655 D HA 0.020 4.660 4.640 0.000 0.000 0.205 655 D C -0.443 175.907 176.300 0.083 0.000 0.965 655 D CA 2.071 56.059 54.000 -0.020 0.000 0.852 655 D CB -0.040 40.787 40.800 0.045 0.000 0.947 655 D HN 0.661 nan 8.370 nan 0.000 0.494 656 Y N -3.242 117.082 120.300 0.040 0.000 2.732 656 Y HA 0.398 4.948 4.550 0.000 0.000 0.342 656 Y C -1.651 174.315 175.900 0.110 0.000 1.203 656 Y CA -1.876 56.266 58.100 0.070 0.000 1.092 656 Y CB 0.227 38.719 38.460 0.053 0.000 1.345 656 Y HN -0.197 nan 8.280 nan 0.000 0.458 657 Y N 2.499 122.958 120.300 0.265 0.000 2.320 657 Y HA 0.584 5.134 4.550 0.000 0.000 0.324 657 Y C -0.345 175.745 175.900 0.318 0.000 1.190 657 Y CA -0.843 57.365 58.100 0.181 0.000 1.215 657 Y CB 1.383 39.923 38.460 0.134 0.000 1.221 657 Y HN 0.729 nan 8.280 nan 0.000 0.486 658 K N 4.634 124.799 120.400 -0.391 0.000 2.316 658 K HA 0.301 4.621 4.320 0.000 0.000 0.267 658 K C -1.136 175.332 176.600 -0.219 0.000 1.025 658 K CA -0.350 55.857 56.287 -0.133 0.000 0.896 658 K CB 0.083 32.519 32.500 -0.106 0.000 1.124 658 K HN 0.663 nan 8.250 nan 0.000 0.451 659 N N 1.478 120.247 118.700 0.114 0.000 2.415 659 N HA 0.082 4.822 4.740 0.000 0.000 0.248 659 N C -0.495 175.056 175.510 0.069 0.000 1.271 659 N CA 0.045 53.206 53.050 0.185 0.000 0.913 659 N CB 0.666 39.268 38.487 0.192 0.000 1.129 659 N HN 0.765 nan 8.380 nan 0.000 0.444 660 T N -2.531 112.069 114.554 0.076 0.000 2.828 660 T HA 0.144 4.494 4.350 0.000 0.000 0.290 660 T C 1.301 176.015 174.700 0.024 0.000 1.019 660 T CA -0.482 61.638 62.100 0.034 0.000 1.031 660 T CB 0.382 69.272 68.868 0.035 0.000 1.001 660 T HN 0.398 nan 8.240 nan 0.000 0.531 661 T N 1.307 115.865 114.554 0.007 0.000 2.607 661 T HA -0.096 4.254 4.350 0.000 0.000 0.267 661 T C 0.779 175.472 174.700 -0.010 0.000 1.049 661 T CA 1.247 63.344 62.100 -0.006 0.000 1.162 661 T CB -0.404 68.457 68.868 -0.012 0.000 0.863 661 T HN 0.636 nan 8.240 nan 0.000 0.424 662 N N 1.813 120.511 118.700 -0.003 0.000 2.707 662 N HA 0.425 5.165 4.740 0.000 0.000 0.235 662 N C 0.167 175.687 175.510 0.017 0.000 1.028 662 N CA -0.138 52.913 53.050 0.000 0.000 0.906 662 N CB 1.322 39.809 38.487 0.000 0.000 1.131 662 N HN 0.374 nan 8.380 nan 0.000 0.509 663 G N 0.327 109.142 108.800 0.024 0.000 2.588 663 G HA2 0.175 4.135 3.960 0.000 0.000 0.278 663 G HA3 0.175 4.135 3.960 0.000 0.000 0.278 663 G C 0.440 175.358 174.900 0.029 0.000 1.307 663 G CA -0.460 44.659 45.100 0.032 0.000 1.016 663 G HN 0.473 nan 8.290 nan 0.000 0.503 664 R N -0.704 119.806 120.500 0.017 0.000 2.696 664 R HA 0.241 4.581 4.340 0.000 0.000 0.355 664 R C -0.379 175.923 176.300 0.004 0.000 1.138 664 R CA -0.159 55.946 56.100 0.009 0.000 1.059 664 R CB 0.064 30.360 30.300 -0.007 0.000 1.380 664 R HN 0.192 nan 8.270 nan 0.000 0.578 665 L N 1.642 122.881 121.223 0.026 0.000 2.282 665 L HA 0.439 4.779 4.340 0.000 0.000 0.288 665 L C -2.186 174.738 176.870 0.090 0.000 1.033 665 L CA -2.425 52.440 54.840 0.042 0.000 0.807 665 L CB 1.219 43.316 42.059 0.063 0.000 1.209 665 L HN -0.236 nan 8.230 nan 0.000 0.423 666 P HA -0.044 nan 4.420 nan 0.000 0.260 666 P C 1.017 178.502 177.300 0.308 0.000 1.185 666 P CA -0.011 63.203 63.100 0.190 0.000 0.763 666 P CB 0.775 32.535 31.700 0.101 0.000 0.776 667 V N 4.786 124.833 119.914 0.222 0.000 2.332 667 V HA -0.271 3.849 4.120 0.000 0.000 0.248 667 V C 1.967 178.137 176.094 0.126 0.000 1.055 667 V CA 1.781 64.162 62.300 0.136 0.000 1.038 667 V CB -0.815 31.026 31.823 0.031 0.000 0.651 667 V HN 0.618 nan 8.190 nan 0.000 0.450 668 K N -1.312 119.197 120.400 0.181 0.000 2.442 668 K HA -0.145 4.175 4.320 0.000 0.000 0.198 668 K C 1.586 178.191 176.600 0.009 0.000 1.044 668 K CA 1.131 57.414 56.287 -0.008 0.000 0.948 668 K CB -0.107 32.244 32.500 -0.249 0.000 0.762 668 K HN 0.602 nan 8.250 nan 0.000 0.472 669 W N 0.141 121.558 121.300 0.196 0.000 3.008 669 W HA 0.254 4.914 4.660 0.000 0.000 0.355 669 W C 0.127 176.825 176.519 0.299 0.000 1.095 669 W CA -0.514 56.997 57.345 0.277 0.000 1.738 669 W CB 0.276 29.866 29.460 0.216 0.000 1.091 669 W HN -0.042 nan 8.180 nan 0.000 0.574 670 M N 1.047 120.838 119.600 0.320 0.000 2.162 670 M HA 0.322 4.803 4.480 0.000 0.000 0.356 670 M C 0.673 176.728 176.300 -0.409 0.000 1.303 670 M CA -0.101 55.242 55.300 0.071 0.000 1.116 670 M CB 1.072 33.676 32.600 0.008 0.000 1.632 670 M HN -0.241 nan 8.290 nan 0.000 0.469 671 A N 5.537 128.007 122.820 -0.585 0.000 2.445 671 A HA 0.259 4.579 4.320 0.000 0.000 0.242 671 A C -1.818 175.228 177.584 -0.897 0.000 1.075 671 A CA -1.181 50.106 52.037 -1.250 0.000 0.777 671 A CB -0.330 18.334 19.000 -0.560 0.000 1.013 671 A HN 0.619 nan 8.150 nan 0.000 0.493 672 P HA -0.163 nan 4.420 nan 0.000 0.216 672 P C 0.779 177.915 177.300 -0.274 0.000 1.150 672 P CA 1.652 64.446 63.100 -0.510 0.000 0.837 672 P CB 0.142 31.707 31.700 -0.225 0.000 0.786 673 E N -0.107 119.957 120.200 -0.226 0.000 2.085 673 E HA -0.156 4.194 4.350 0.000 0.000 0.194 673 E C 2.108 178.626 176.600 -0.137 0.000 0.994 673 E CA 1.600 57.921 56.400 -0.132 0.000 0.801 673 E CB -1.297 28.315 29.700 -0.147 0.000 0.743 673 E HN 0.188 nan 8.360 nan 0.000 0.453 674 A N 0.736 123.448 122.820 -0.180 0.000 1.873 674 A HA -0.105 4.215 4.320 0.000 0.000 0.215 674 A C 2.168 179.676 177.584 -0.126 0.000 1.186 674 A CA 1.163 53.166 52.037 -0.058 0.000 0.616 674 A CB -0.704 18.330 19.000 0.056 0.000 0.823 674 A HN 0.240 nan 8.150 nan 0.000 0.442 675 L N -1.281 119.750 121.223 -0.320 0.000 2.017 675 L HA -0.065 4.275 4.340 0.000 0.000 0.208 675 L C 2.142 178.719 176.870 -0.489 0.000 1.073 675 L CA 2.055 56.594 54.840 -0.501 0.000 0.745 675 L CB -0.604 40.921 42.059 -0.889 0.000 0.894 675 L HN 0.456 nan 8.230 nan 0.000 0.432 676 F N -1.554 118.342 119.950 -0.091 0.000 2.505 676 F HA 0.071 4.598 4.527 0.000 0.000 0.289 676 F C 1.634 177.384 175.800 -0.085 0.000 1.101 676 F CA 0.110 58.053 58.000 -0.096 0.000 1.446 676 F CB 0.010 38.954 39.000 -0.094 0.000 1.123 676 F HN 0.057 nan 8.300 nan 0.000 0.564 677 D N -0.248 120.192 120.400 0.066 0.000 2.441 677 D HA 0.114 4.754 4.640 0.000 0.000 0.210 677 D C 0.559 176.843 176.300 -0.027 0.000 1.102 677 D CA 0.107 54.109 54.000 0.004 0.000 0.840 677 D CB 0.143 40.922 40.800 -0.034 0.000 0.990 677 D HN 0.051 nan 8.370 nan 0.000 0.505 678 R N 0.029 120.520 120.500 -0.015 0.000 3.875 678 R HA -0.139 4.201 4.340 0.000 0.000 0.321 678 R C -0.004 176.324 176.300 0.046 0.000 1.196 678 R CA 0.502 56.615 56.100 0.022 0.000 0.868 678 R CB -2.474 27.837 30.300 0.018 0.000 1.333 678 R HN 0.219 nan 8.270 nan 0.000 0.522 679 V N -2.606 117.299 119.914 -0.015 0.000 2.483 679 V HA 0.710 4.830 4.120 0.000 0.000 0.295 679 V C -0.490 175.656 176.094 0.086 0.000 1.035 679 V CA -0.863 61.410 62.300 -0.045 0.000 0.896 679 V CB 1.862 33.462 31.823 -0.371 0.000 0.986 679 V HN 0.165 nan 8.190 nan 0.000 0.447 680 Y N 3.355 123.743 120.300 0.147 0.000 2.346 680 Y HA 0.698 5.248 4.550 0.000 0.000 0.332 680 Y C 0.279 176.270 175.900 0.150 0.000 0.985 680 Y CA 0.163 58.353 58.100 0.150 0.000 1.112 680 Y CB 2.073 40.652 38.460 0.198 0.000 1.170 680 Y HN 1.151 nan 8.280 nan 0.000 0.447 681 T N -0.429 114.097 114.554 -0.047 0.000 2.831 681 T HA 0.265 4.615 4.350 0.000 0.000 0.287 681 T C 0.652 175.345 174.700 -0.012 0.000 1.070 681 T CA -0.632 61.471 62.100 0.006 0.000 1.010 681 T CB 1.138 70.016 68.868 0.017 0.000 1.264 681 T HN 0.664 nan 8.240 nan 0.000 0.532 682 H N 0.238 119.411 119.070 0.172 0.000 2.422 682 H HA -0.052 4.504 4.556 0.000 0.000 0.298 682 H C 2.101 177.489 175.328 0.099 0.000 1.098 682 H CA 1.660 57.835 56.048 0.212 0.000 1.315 682 H CB -0.013 29.864 29.762 0.193 0.000 1.382 682 H HN 0.502 nan 8.280 nan 0.000 0.523 683 Q N 0.239 120.100 119.800 0.102 0.000 2.364 683 Q HA -0.029 4.312 4.340 0.000 0.000 0.207 683 Q C 2.285 178.297 176.000 0.020 0.000 0.970 683 Q CA 0.479 56.286 55.803 0.005 0.000 0.888 683 Q CB -0.030 28.711 28.738 0.004 0.000 0.951 683 Q HN 0.356 nan 8.270 nan 0.000 0.469 684 S N 1.126 116.764 115.700 -0.103 0.000 2.387 684 S HA -0.087 4.383 4.470 0.000 0.000 0.226 684 S C 1.313 175.952 174.600 0.065 0.000 1.026 684 S CA 0.826 58.855 58.200 -0.284 0.000 0.972 684 S CB -0.007 62.450 63.200 -1.238 0.000 0.814 684 S HN 0.305 nan 8.310 nan 0.000 0.477 685 D N 1.304 121.859 120.400 0.257 0.000 2.144 685 D HA -0.033 4.607 4.640 0.000 0.000 0.200 685 D C 1.937 178.591 176.300 0.589 0.000 0.978 685 D CA 0.553 54.895 54.000 0.571 0.000 0.833 685 D CB -0.316 40.928 40.800 0.739 0.000 0.961 685 D HN 0.155 nan 8.370 nan 0.000 0.470 686 V N 0.824 120.871 119.914 0.221 0.000 2.407 686 V HA -0.201 3.919 4.120 0.000 0.000 0.248 686 V C 2.153 178.426 176.094 0.300 0.000 1.055 686 V CA 1.230 63.499 62.300 -0.052 0.000 1.049 686 V CB -0.450 31.149 31.823 -0.373 0.000 0.662 686 V HN 0.413 nan 8.190 nan 0.000 0.455 687 W N 1.196 122.616 121.300 0.200 0.000 2.355 687 W HA -0.191 4.469 4.660 0.000 0.000 0.309 687 W C 2.504 179.285 176.519 0.438 0.000 1.206 687 W CA 2.048 59.588 57.345 0.326 0.000 1.284 687 W CB -0.612 28.989 29.460 0.235 0.000 1.145 687 W HN 0.330 nan 8.180 nan 0.000 0.502 688 S N 0.823 116.978 115.700 0.759 0.000 2.383 688 S HA -0.251 4.220 4.470 0.000 0.000 0.229 688 S C 1.589 176.517 174.600 0.547 0.000 1.030 688 S CA 1.691 60.301 58.200 0.683 0.000 1.002 688 S CB -1.097 62.468 63.200 0.609 0.000 0.829 688 S HN 0.333 nan 8.310 nan 0.000 0.467 689 F N 2.493 122.689 119.950 0.409 0.000 2.216 689 F HA -0.037 4.490 4.527 0.000 0.000 0.300 689 F C 2.233 178.181 175.800 0.245 0.000 1.085 689 F CA 1.156 59.358 58.000 0.338 0.000 1.326 689 F CB -0.787 38.481 39.000 0.447 0.000 1.027 689 F HN 0.229 nan 8.300 nan 0.000 0.497 690 G N -0.248 108.726 108.800 0.290 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 1.695 176.774 174.900 0.299 0.000 1.158 690 G CA 1.152 46.273 45.100 0.034 0.000 0.771 690 G HN 0.320 nan 8.290 nan 0.000 0.545 691 V N 0.808 120.996 119.914 0.456 0.000 2.427 691 V HA -0.111 4.009 4.120 0.000 0.000 0.248 691 V C 2.652 178.915 176.094 0.283 0.000 1.051 691 V CA 1.501 63.976 62.300 0.291 0.000 1.048 691 V CB -0.436 31.385 31.823 -0.003 0.000 0.666 691 V HN 0.357 nan 8.190 nan 0.000 0.456 692 L N -0.330 121.033 121.223 0.233 0.000 2.046 692 L HA -0.169 4.171 4.340 0.000 0.000 0.208 692 L C 2.296 179.181 176.870 0.026 0.000 1.077 692 L CA 2.023 56.937 54.840 0.124 0.000 0.747 692 L CB -0.512 41.504 42.059 -0.071 0.000 0.896 692 L HN 0.217 nan 8.230 nan 0.000 0.432 693 M N -2.296 117.261 119.600 -0.072 0.000 2.108 693 M HA -0.269 4.212 4.480 0.000 0.000 0.261 693 M C 2.187 178.676 176.300 0.315 0.000 1.066 693 M CA 2.297 57.635 55.300 0.065 0.000 1.107 693 M CB -0.686 31.942 32.600 0.046 0.000 1.356 693 M HN 0.508 nan 8.290 nan 0.000 0.406 694 W N 1.533 122.914 121.300 0.135 0.000 2.363 694 W HA -0.161 4.499 4.660 0.000 0.000 0.296 694 W C 2.019 178.605 176.519 0.111 0.000 1.212 694 W CA 1.548 58.993 57.345 0.166 0.000 1.260 694 W CB 0.014 29.579 29.460 0.175 0.000 1.131 694 W HN 0.209 nan 8.180 nan 0.000 0.530 695 E N 0.050 120.476 120.200 0.376 0.000 2.072 695 E HA -0.238 4.112 4.350 0.000 0.000 0.191 695 E C 2.100 178.703 176.600 0.005 0.000 0.985 695 E CA 1.749 58.284 56.400 0.225 0.000 0.801 695 E CB -0.455 29.412 29.700 0.278 0.000 0.750 695 E HN 0.342 nan 8.360 nan 0.000 0.452 696 I N 0.260 120.804 120.570 -0.044 0.000 2.127 696 I HA -0.266 3.905 4.170 0.000 0.000 0.241 696 I C 1.814 177.681 176.117 -0.416 0.000 1.075 696 I CA 1.268 62.417 61.300 -0.251 0.000 1.334 696 I CB -0.198 37.572 38.000 -0.382 0.000 1.040 696 I HN 0.048 nan 8.210 nan 0.000 0.405 697 F N 0.514 120.374 119.950 -0.151 0.000 2.748 697 F HA -0.076 4.451 4.527 0.000 0.000 0.299 697 F C 2.269 177.908 175.800 -0.267 0.000 1.154 697 F CA 1.010 58.902 58.000 -0.180 0.000 1.446 697 F CB -0.594 38.317 39.000 -0.148 0.000 1.112 697 F HN 0.141 nan 8.300 nan 0.000 0.584 698 T N -3.062 111.324 114.554 -0.280 0.000 3.105 698 T HA 0.231 4.582 4.350 0.000 0.000 0.253 698 T C 0.690 175.265 174.700 -0.209 0.000 1.047 698 T CA -0.193 61.681 62.100 -0.376 0.000 0.944 698 T CB -0.590 67.835 68.868 -0.738 0.000 1.016 698 T HN 0.180 nan 8.240 nan 0.000 0.544 699 L N 0.868 121.990 121.223 -0.168 0.000 3.660 699 L HA -0.205 4.135 4.340 0.000 0.000 0.440 699 L C 1.186 178.015 176.870 -0.069 0.000 1.262 699 L CA 0.488 55.257 54.840 -0.117 0.000 0.837 699 L CB -2.472 39.527 42.059 -0.099 0.000 1.689 699 L HN 0.727 nan 8.230 nan 0.000 0.890 700 G N -1.393 107.382 108.800 -0.042 0.000 2.130 700 G HA2 -0.095 3.865 3.960 0.000 0.000 0.216 700 G HA3 -0.095 3.865 3.960 0.000 0.000 0.216 700 G C 0.553 175.490 174.900 0.061 0.000 0.999 700 G CA 0.052 45.169 45.100 0.028 0.000 0.686 700 G HN 1.106 nan 8.290 nan 0.000 0.515 701 G N 0.028 108.840 108.800 0.019 0.000 2.636 701 G HA2 0.587 4.547 3.960 0.000 0.000 0.246 701 G HA3 0.587 4.547 3.960 0.000 0.000 0.246 701 G C 0.569 175.650 174.900 0.301 0.000 1.216 701 G CA 0.708 45.863 45.100 0.092 0.000 0.854 701 G HN 1.572 nan 8.290 nan 0.000 0.572 702 S N 1.641 117.529 115.700 0.314 0.000 2.457 702 S HA 0.538 5.008 4.470 0.000 0.000 0.289 702 S C -2.288 172.423 174.600 0.186 0.000 1.163 702 S CA -1.353 57.006 58.200 0.264 0.000 1.078 702 S CB 1.857 65.166 63.200 0.182 0.000 0.987 702 S HN 0.562 nan 8.310 nan 0.000 0.482 703 P HA -0.051 nan 4.420 nan 0.000 0.266 703 P C -0.684 176.294 177.300 -0.537 0.000 1.193 703 P CA 0.289 62.931 63.100 -0.763 0.000 0.770 703 P CB -0.253 30.854 31.700 -0.989 0.000 0.836 704 Y N -1.092 118.830 120.300 -0.629 0.000 3.001 704 Y HA -0.170 4.380 4.550 0.000 0.000 0.199 704 Y C -1.366 174.428 175.900 -0.175 0.000 1.320 704 Y CA -0.127 57.771 58.100 -0.337 0.000 0.974 704 Y CB -2.629 35.654 38.460 -0.295 0.000 1.291 704 Y HN 0.416 nan 8.280 nan 0.000 0.465 705 P HA 0.133 nan 4.420 nan 0.000 0.262 705 P C 1.181 178.510 177.300 0.048 0.000 1.182 705 P CA 1.671 64.808 63.100 0.063 0.000 0.761 705 P CB 1.226 33.009 31.700 0.138 0.000 0.795 706 G N 2.967 111.788 108.800 0.034 0.000 2.162 706 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 706 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 706 G C 0.067 174.959 174.900 -0.013 0.000 0.976 706 G CA -0.121 44.988 45.100 0.015 0.000 0.655 706 G HN 0.558 nan 8.290 nan 0.000 0.533 707 I N 2.786 123.342 120.570 -0.022 0.000 2.354 707 I HA 0.291 4.461 4.170 0.000 0.000 0.286 707 I C -1.857 174.204 176.117 -0.092 0.000 1.007 707 I CA -2.323 58.934 61.300 -0.073 0.000 1.167 707 I CB 1.904 39.843 38.000 -0.102 0.000 1.320 707 I HN -0.089 nan 8.210 nan 0.000 0.458 708 P HA 0.014 nan 4.420 nan 0.000 0.271 708 P C 1.166 178.349 177.300 -0.195 0.000 1.218 708 P CA -0.224 62.813 63.100 -0.105 0.000 0.780 708 P CB 1.483 33.138 31.700 -0.074 0.000 0.901 709 V N 1.244 121.032 119.914 -0.210 0.000 2.380 709 V HA -0.282 3.838 4.120 0.000 0.000 0.251 709 V C 2.053 177.773 176.094 -0.624 0.000 1.063 709 V CA 2.223 64.292 62.300 -0.385 0.000 1.055 709 V CB -1.662 30.002 31.823 -0.265 0.000 0.657 709 V HN 0.593 nan 8.190 nan 0.000 0.455 710 E N 0.991 120.992 120.200 -0.332 0.000 2.333 710 E HA -0.239 4.111 4.350 0.000 0.000 0.198 710 E C 1.775 178.278 176.600 -0.162 0.000 1.007 710 E CA 1.754 58.038 56.400 -0.192 0.000 0.845 710 E CB -0.415 29.288 29.700 0.005 0.000 0.766 710 E HN 0.854 nan 8.360 nan 0.000 0.507 711 E N 0.041 120.109 120.200 -0.220 0.000 2.431 711 E HA 0.051 4.401 4.350 0.000 0.000 0.200 711 E C 1.840 178.310 176.600 -0.216 0.000 0.995 711 E CA -0.181 56.129 56.400 -0.150 0.000 0.915 711 E CB 0.086 29.711 29.700 -0.126 0.000 0.930 711 E HN 0.056 nan 8.360 nan 0.000 0.496 712 L N 0.588 121.579 121.223 -0.386 0.000 2.093 712 L HA -0.093 4.247 4.340 0.000 0.000 0.208 712 L C 1.708 178.443 176.870 -0.226 0.000 1.085 712 L CA 1.547 56.137 54.840 -0.417 0.000 0.755 712 L CB -0.449 41.257 42.059 -0.588 0.000 0.904 712 L HN 0.055 nan 8.230 nan 0.000 0.435 713 F N 0.214 120.139 119.950 -0.041 0.000 2.027 713 F HA -0.376 4.151 4.527 0.000 0.000 0.297 713 F C 2.695 178.567 175.800 0.120 0.000 1.129 713 F CA 1.977 60.038 58.000 0.102 0.000 1.195 713 F CB -0.674 38.393 39.000 0.111 0.000 0.960 713 F HN 0.052 nan 8.300 nan 0.000 0.485 714 K N 0.981 121.515 120.400 0.224 0.000 2.032 714 K HA -0.202 4.118 4.320 0.000 0.000 0.209 714 K C 2.026 178.648 176.600 0.036 0.000 1.048 714 K CA 1.556 57.892 56.287 0.082 0.000 0.927 714 K CB -0.453 32.071 32.500 0.040 0.000 0.712 714 K HN 0.276 nan 8.250 nan 0.000 0.441 715 L N 0.990 122.210 121.223 -0.005 0.000 2.043 715 L HA -0.236 4.104 4.340 0.000 0.000 0.212 715 L C 2.468 179.384 176.870 0.077 0.000 1.075 715 L CA 1.159 55.986 54.840 -0.021 0.000 0.752 715 L CB -0.457 41.494 42.059 -0.181 0.000 0.891 715 L HN 0.258 nan 8.230 nan 0.000 0.432 716 L N -0.661 120.621 121.223 0.097 0.000 2.093 716 L HA -0.160 4.180 4.340 0.000 0.000 0.208 716 L C 2.679 179.646 176.870 0.160 0.000 1.085 716 L CA 0.919 55.861 54.840 0.171 0.000 0.755 716 L CB -0.464 41.727 42.059 0.220 0.000 0.904 716 L HN 0.198 nan 8.230 nan 0.000 0.435 717 K N 0.605 121.045 120.400 0.067 0.000 2.209 717 K HA -0.128 4.192 4.320 0.000 0.000 0.204 717 K C 1.168 177.742 176.600 -0.044 0.000 1.048 717 K CA 1.106 57.317 56.287 -0.125 0.000 0.940 717 K CB -0.068 32.282 32.500 -0.251 0.000 0.729 717 K HN 0.488 nan 8.250 nan 0.000 0.451 718 E N -0.193 120.013 120.200 0.011 0.000 2.394 718 E HA 0.121 4.471 4.350 0.000 0.000 0.191 718 E C 0.428 177.066 176.600 0.062 0.000 1.044 718 E CA 0.036 56.450 56.400 0.023 0.000 0.939 718 E CB 0.290 30.003 29.700 0.021 0.000 1.089 718 E HN 0.333 nan 8.360 nan 0.000 0.456 719 G N 2.406 111.256 108.800 0.083 0.000 2.179 719 G HA2 -0.343 3.617 3.960 0.000 0.000 0.257 719 G HA3 -0.343 3.617 3.960 0.000 0.000 0.257 719 G C 0.063 175.033 174.900 0.117 0.000 1.010 719 G CA 0.640 45.801 45.100 0.101 0.000 0.736 719 G HN 0.570 nan 8.290 nan 0.000 0.513 720 H N 0.892 119.991 119.070 0.048 0.000 2.897 720 H HA 0.595 5.151 4.556 0.000 0.000 0.347 720 H C 0.673 176.035 175.328 0.057 0.000 1.068 720 H CA 0.405 56.477 56.048 0.040 0.000 1.426 720 H CB 0.476 30.240 29.762 0.003 0.000 1.410 720 H HN 0.255 nan 8.280 nan 0.000 0.597 721 R N 4.482 124.572 120.500 -0.683 0.000 2.651 721 R HA 0.226 4.566 4.340 0.000 0.000 0.278 721 R C -0.499 175.459 176.300 -0.570 0.000 1.010 721 R CA -0.934 54.878 56.100 -0.480 0.000 0.896 721 R CB 1.579 31.834 30.300 -0.074 0.000 1.211 721 R HN 0.755 nan 8.270 nan 0.000 0.456 722 M N 2.189 121.456 119.600 -0.556 0.000 2.245 722 M HA 0.032 4.512 4.480 0.000 0.000 0.344 722 M C 0.122 176.519 176.300 0.162 0.000 1.170 722 M CA 0.364 55.450 55.300 -0.356 0.000 1.135 722 M CB 0.304 32.363 32.600 -0.901 0.000 1.574 722 M HN 0.469 nan 8.290 nan 0.000 0.452 723 D N 1.795 122.297 120.400 0.170 0.000 2.398 723 D HA 0.194 4.834 4.640 0.000 0.000 0.247 723 D C -0.303 175.992 176.300 -0.008 0.000 1.227 723 D CA -0.726 53.360 54.000 0.144 0.000 0.980 723 D CB 0.486 41.317 40.800 0.051 0.000 1.106 723 D HN 0.397 nan 8.370 nan 0.000 0.493 724 K N 0.209 120.174 120.400 -0.725 0.000 2.451 724 K HA 0.111 4.431 4.320 0.000 0.000 0.280 724 K C -2.267 174.168 176.600 -0.275 0.000 1.020 724 K CA -1.137 54.613 56.287 -0.895 0.000 1.008 724 K CB 0.084 31.937 32.500 -1.079 0.000 0.917 724 K HN 0.229 nan 8.250 nan 0.000 0.478 725 P HA 0.043 nan 4.420 nan 0.000 0.271 725 P C -1.214 175.995 177.300 -0.152 0.000 1.216 725 P CA -0.255 62.698 63.100 -0.245 0.000 0.776 725 P CB 1.181 32.658 31.700 -0.371 0.000 0.881 726 A N 3.224 125.972 122.820 -0.119 0.000 2.520 726 A HA 0.169 4.489 4.320 0.000 0.000 0.235 726 A C 0.761 178.322 177.584 -0.037 0.000 1.065 726 A CA 0.287 52.279 52.037 -0.075 0.000 0.764 726 A CB -0.943 18.021 19.000 -0.059 0.000 1.002 726 A HN 0.749 nan 8.150 nan 0.000 0.502 727 N N -1.472 117.213 118.700 -0.025 0.000 2.681 727 N HA -0.161 4.579 4.740 0.000 0.000 0.259 727 N C -0.912 174.677 175.510 0.132 0.000 1.066 727 N CA 1.116 54.178 53.050 0.020 0.000 0.717 727 N CB -1.483 37.032 38.487 0.047 0.000 0.885 727 N HN 1.297 nan 8.380 nan 0.000 0.547 728 C N 1.801 121.134 119.300 0.056 0.000 2.931 728 C HA 0.708 5.168 4.460 0.000 0.000 0.370 728 C C 0.526 175.508 174.990 -0.014 0.000 1.071 728 C CA 0.154 59.229 59.018 0.095 0.000 1.266 728 C CB 0.406 28.119 27.740 -0.045 0.000 1.691 728 C HN 0.666 nan 8.230 nan 0.000 0.511 729 T N 2.983 117.550 114.554 0.022 0.000 2.900 729 T HA 0.174 4.524 4.350 0.000 0.000 0.307 729 T C 1.157 175.855 174.700 -0.003 0.000 1.065 729 T CA -0.019 62.065 62.100 -0.026 0.000 1.105 729 T CB 0.639 69.514 68.868 0.012 0.000 0.979 729 T HN 0.752 nan 8.240 nan 0.000 0.544 730 N N 0.941 119.645 118.700 0.007 0.000 2.223 730 N HA -0.140 4.600 4.740 0.000 0.000 0.185 730 N C 1.742 177.280 175.510 0.048 0.000 1.016 730 N CA 1.355 54.441 53.050 0.061 0.000 0.863 730 N CB -0.299 38.214 38.487 0.043 0.000 0.983 730 N HN 0.912 nan 8.380 nan 0.000 0.429 731 E N 0.995 121.202 120.200 0.010 0.000 2.051 731 E HA -0.131 4.219 4.350 0.000 0.000 0.192 731 E C 1.985 178.562 176.600 -0.039 0.000 0.991 731 E CA 0.769 57.163 56.400 -0.009 0.000 0.799 731 E CB -0.030 29.672 29.700 0.003 0.000 0.748 731 E HN 0.285 nan 8.360 nan 0.000 0.449 732 L N -0.000 121.187 121.223 -0.060 0.000 2.156 732 L HA -0.150 4.191 4.340 0.000 0.000 0.208 732 L C 2.559 179.343 176.870 -0.143 0.000 1.095 732 L CA 0.910 55.653 54.840 -0.161 0.000 0.770 732 L CB -0.472 41.351 42.059 -0.393 0.000 0.914 732 L HN 0.280 nan 8.230 nan 0.000 0.439 733 Y N 0.283 120.460 120.300 -0.205 0.000 2.200 733 Y HA -0.241 4.309 4.550 0.000 0.000 0.290 733 Y C 2.560 178.349 175.900 -0.186 0.000 1.137 733 Y CA 1.349 59.345 58.100 -0.174 0.000 1.163 733 Y CB -0.080 38.322 38.460 -0.097 0.000 0.988 733 Y HN 0.054 nan 8.280 nan 0.000 0.518 734 M N -0.416 119.037 119.600 -0.246 0.000 2.213 734 M HA -0.239 4.241 4.480 0.000 0.000 0.263 734 M C 2.365 178.481 176.300 -0.307 0.000 1.062 734 M CA 1.621 56.735 55.300 -0.310 0.000 1.105 734 M CB -1.163 31.349 32.600 -0.146 0.000 1.385 734 M HN 0.518 nan 8.290 nan 0.000 0.417 735 M N -0.332 119.126 119.600 -0.237 0.000 2.117 735 M HA -0.222 4.258 4.480 0.000 0.000 0.262 735 M C 2.096 178.190 176.300 -0.343 0.000 1.065 735 M CA 1.544 56.720 55.300 -0.206 0.000 1.114 735 M CB -0.035 32.501 32.600 -0.107 0.000 1.361 735 M HN 0.159 nan 8.290 nan 0.000 0.408 736 M N -0.404 118.903 119.600 -0.489 0.000 2.086 736 M HA -0.201 4.279 4.480 0.000 0.000 0.261 736 M C 2.099 177.608 176.300 -1.317 0.000 1.067 736 M CA 1.462 56.219 55.300 -0.905 0.000 1.116 736 M CB -0.522 31.538 32.600 -0.899 0.000 1.348 736 M HN 0.183 nan 8.290 nan 0.000 0.407 737 R N 0.677 120.595 120.500 -0.970 0.000 2.096 737 R HA -0.119 4.222 4.340 0.000 0.000 0.235 737 R C 1.546 177.609 176.300 -0.395 0.000 1.127 737 R CA 1.316 57.027 56.100 -0.649 0.000 0.968 737 R CB -1.133 28.843 30.300 -0.540 0.000 0.861 737 R HN 0.445 nan 8.270 nan 0.000 0.440 738 D N -0.000 120.198 120.400 -0.337 0.000 2.144 738 D HA -0.113 4.527 4.640 0.000 0.000 0.199 738 D C 1.875 178.084 176.300 -0.151 0.000 0.984 738 D CA 0.847 54.753 54.000 -0.157 0.000 0.834 738 D CB -0.397 40.322 40.800 -0.136 0.000 0.955 738 D HN 0.149 nan 8.370 nan 0.000 0.465 739 C N 0.250 119.351 119.300 -0.332 0.000 2.432 739 C HA -0.111 4.349 4.460 0.000 0.000 0.280 739 C C 1.336 176.191 174.990 -0.225 0.000 1.353 739 C CA -0.048 58.799 59.018 -0.285 0.000 1.766 739 C CB -0.851 26.660 27.740 -0.380 0.000 1.924 739 C HN 0.426 nan 8.230 nan 0.000 0.509 740 W N 0.508 121.585 121.300 -0.373 0.000 3.086 740 W HA 0.298 4.958 4.660 0.000 0.000 0.436 740 W C 0.818 177.265 176.519 -0.119 0.000 0.939 740 W CA -0.811 56.115 57.345 -0.698 0.000 2.108 740 W CB -1.635 27.253 29.460 -0.953 0.000 1.093 740 W HN 0.411 nan 8.180 nan 0.000 0.783 741 H N 0.666 119.832 119.070 0.160 0.000 2.764 741 H HA 0.238 4.794 4.556 0.000 0.000 0.341 741 H C 1.296 176.814 175.328 0.315 0.000 1.072 741 H CA 0.973 57.127 56.048 0.177 0.000 1.444 741 H CB 1.533 31.345 29.762 0.083 0.000 1.458 741 H HN 0.139 nan 8.280 nan 0.000 0.572 742 A N 5.211 128.213 122.820 0.304 0.000 1.978 742 A HA -0.081 4.239 4.320 0.000 0.000 0.220 742 A C 0.983 178.778 177.584 0.352 0.000 1.170 742 A CA 1.035 53.270 52.037 0.331 0.000 0.636 742 A CB -0.191 18.910 19.000 0.168 0.000 0.810 742 A HN 0.373 nan 8.150 nan 0.000 0.448 743 V N 0.847 121.082 119.914 0.535 0.000 2.368 743 V HA 0.145 4.265 4.120 0.000 0.000 0.266 743 V C -1.505 174.661 176.094 0.120 0.000 1.045 743 V CA -1.054 61.377 62.300 0.219 0.000 0.899 743 V CB 1.064 32.933 31.823 0.075 0.000 1.006 743 V HN 0.200 nan 8.190 nan 0.000 0.470 744 P HA -0.213 nan 4.420 nan 0.000 0.215 744 P C 1.903 179.205 177.300 0.003 0.000 1.163 744 P CA 2.027 65.161 63.100 0.057 0.000 0.894 744 P CB 0.091 31.802 31.700 0.019 0.000 0.791 745 S N -1.211 114.475 115.700 -0.023 0.000 2.469 745 S HA -0.183 4.287 4.470 0.000 0.000 0.238 745 S C 1.772 176.313 174.600 -0.097 0.000 0.998 745 S CA 0.941 59.114 58.200 -0.045 0.000 0.957 745 S CB -1.091 62.089 63.200 -0.034 0.000 0.764 745 S HN 0.267 nan 8.310 nan 0.000 0.514 746 Q N 0.277 119.974 119.800 -0.172 0.000 2.403 746 Q HA 0.206 4.546 4.340 0.000 0.000 0.203 746 Q C 0.275 176.139 176.000 -0.226 0.000 0.932 746 Q CA 0.083 55.695 55.803 -0.318 0.000 0.945 746 Q CB 0.248 28.516 28.738 -0.783 0.000 1.045 746 Q HN 0.579 nan 8.270 nan 0.000 0.511 747 R N 1.670 122.110 120.500 -0.100 0.000 2.500 747 R HA 0.253 4.593 4.340 0.000 0.000 0.275 747 R C -2.260 173.982 176.300 -0.097 0.000 1.051 747 R CA -1.802 54.269 56.100 -0.048 0.000 1.088 747 R CB 0.122 30.428 30.300 0.010 0.000 1.063 747 R HN -0.032 nan 8.270 nan 0.000 0.511 748 P HA -0.014 nan 4.420 nan 0.000 0.272 748 P C -0.453 176.726 177.300 -0.202 0.000 1.240 748 P CA -0.201 62.819 63.100 -0.134 0.000 0.791 748 P CB 0.565 32.191 31.700 -0.124 0.000 0.978 749 T N -2.372 112.077 114.554 -0.174 0.000 2.881 749 T HA 0.308 4.658 4.350 0.000 0.000 0.278 749 T C 1.028 175.583 174.700 -0.242 0.000 0.982 749 T CA -0.381 61.591 62.100 -0.213 0.000 0.989 749 T CB 0.102 68.916 68.868 -0.091 0.000 1.058 749 T HN 0.073 nan 8.240 nan 0.000 0.529 750 F N 0.267 120.145 119.950 -0.120 0.000 2.365 750 F HA 0.134 4.661 4.527 0.000 0.000 0.300 750 F C 2.481 178.189 175.800 -0.153 0.000 1.090 750 F CA 0.844 58.727 58.000 -0.195 0.000 1.408 750 F CB -0.509 38.371 39.000 -0.200 0.000 1.060 750 F HN 0.658 nan 8.300 nan 0.000 0.534 751 K N 0.458 120.892 120.400 0.056 0.000 2.057 751 K HA -0.193 4.127 4.320 0.000 0.000 0.206 751 K C 1.875 178.482 176.600 0.012 0.000 1.050 751 K CA 1.529 57.831 56.287 0.026 0.000 0.935 751 K CB -0.125 32.383 32.500 0.014 0.000 0.715 751 K HN 0.291 nan 8.250 nan 0.000 0.439 752 Q N 0.380 120.172 119.800 -0.014 0.000 2.172 752 Q HA -0.055 4.285 4.340 0.000 0.000 0.200 752 Q C 2.214 178.207 176.000 -0.011 0.000 0.964 752 Q CA 1.076 56.870 55.803 -0.016 0.000 0.855 752 Q CB -0.000 28.715 28.738 -0.038 0.000 0.918 752 Q HN 0.322 nan 8.270 nan 0.000 0.444 753 L N 0.014 121.214 121.223 -0.038 0.000 2.046 753 L HA -0.183 4.157 4.340 0.000 0.000 0.208 753 L C 2.334 179.222 176.870 0.029 0.000 1.077 753 L CA 0.837 55.656 54.840 -0.035 0.000 0.747 753 L CB -0.463 41.511 42.059 -0.141 0.000 0.896 753 L HN 0.110 nan 8.230 nan 0.000 0.432 754 V N -0.031 119.896 119.914 0.021 0.000 2.295 754 V HA -0.282 3.838 4.120 0.000 0.000 0.246 754 V C 2.368 178.566 176.094 0.174 0.000 1.049 754 V CA 1.869 64.209 62.300 0.066 0.000 1.024 754 V CB -0.519 31.303 31.823 -0.001 0.000 0.648 754 V HN 0.473 nan 8.190 nan 0.000 0.447 755 E N 0.023 120.286 120.200 0.105 0.000 2.058 755 E HA -0.250 4.100 4.350 0.000 0.000 0.194 755 E C 1.977 178.631 176.600 0.091 0.000 0.997 755 E CA 1.627 58.084 56.400 0.096 0.000 0.801 755 E CB -0.249 29.484 29.700 0.054 0.000 0.746 755 E HN 0.615 nan 8.360 nan 0.000 0.450 756 D N 0.740 121.184 120.400 0.073 0.000 2.097 756 D HA -0.108 4.532 4.640 0.000 0.000 0.197 756 D C 2.134 178.489 176.300 0.091 0.000 0.984 756 D CA 0.772 54.809 54.000 0.061 0.000 0.826 756 D CB -0.276 40.547 40.800 0.037 0.000 0.973 756 D HN 0.130 nan 8.370 nan 0.000 0.460 757 L N 0.725 122.039 121.223 0.151 0.000 2.083 757 L HA -0.177 4.163 4.340 0.000 0.000 0.209 757 L C 2.168 179.125 176.870 0.145 0.000 1.083 757 L CA 1.012 55.976 54.840 0.207 0.000 0.752 757 L CB -0.315 41.951 42.059 0.346 0.000 0.899 757 L HN -0.035 nan 8.230 nan 0.000 0.433 758 D N 0.311 120.804 120.400 0.156 0.000 2.117 758 D HA -0.229 4.411 4.640 0.000 0.000 0.197 758 D C 2.270 178.525 176.300 -0.075 0.000 0.987 758 D CA 1.242 55.185 54.000 -0.095 0.000 0.829 758 D CB 0.081 40.913 40.800 0.053 0.000 0.961 758 D HN 0.136 nan 8.370 nan 0.000 0.460 759 R N 0.062 120.564 120.500 0.002 0.000 2.066 759 R HA -0.058 4.282 4.340 0.000 0.000 0.232 759 R C 2.591 178.893 176.300 0.004 0.000 1.131 759 R CA 1.244 57.345 56.100 0.002 0.000 0.955 759 R CB -0.379 29.932 30.300 0.019 0.000 0.851 759 R HN 0.215 nan 8.270 nan 0.000 0.432 760 I N 1.049 121.634 120.570 0.026 0.000 2.264 760 I HA -0.282 3.888 4.170 0.000 0.000 0.248 760 I C 2.333 178.473 176.117 0.038 0.000 1.111 760 I CA 0.713 62.040 61.300 0.046 0.000 1.382 760 I CB -0.297 37.745 38.000 0.070 0.000 1.060 760 I HN 0.265 nan 8.210 nan 0.000 0.418 761 L N 0.425 121.643 121.223 -0.008 0.000 2.005 761 L HA -0.170 4.170 4.340 0.000 0.000 0.207 761 L C 2.519 179.362 176.870 -0.045 0.000 1.072 761 L CA 2.126 56.939 54.840 -0.046 0.000 0.744 761 L CB -1.001 40.951 42.059 -0.179 0.000 0.895 761 L HN 0.125 nan 8.230 nan 0.000 0.433 762 T N 0.325 114.838 114.554 -0.069 0.000 2.653 762 T HA -0.222 4.128 4.350 0.000 0.000 0.268 762 T C 1.746 176.438 174.700 -0.012 0.000 1.035 762 T CA 2.009 64.080 62.100 -0.048 0.000 1.154 762 T CB -0.384 68.457 68.868 -0.045 0.000 0.862 762 T HN 0.253 nan 8.240 nan 0.000 0.441 763 L N 0.262 121.487 121.223 0.004 0.000 1.871 763 L HA -0.042 4.298 4.340 0.000 0.000 0.229 763 L C 1.733 178.623 176.870 0.033 0.000 1.092 763 L CA 0.769 55.620 54.840 0.019 0.000 0.815 763 L CB -1.605 40.471 42.059 0.028 0.000 0.891 763 L HN 0.232 nan 8.230 nan 0.000 0.428 764 T N 0.000 114.592 114.554 0.064 0.000 3.816 764 T HA 0.000 4.350 4.350 0.000 0.000 0.228 764 T CA 0.000 62.158 62.100 0.097 0.000 1.349 764 T CB 0.000 68.963 68.868 0.159 0.000 0.612 764 T HN 0.000 nan 8.240 nan 0.000 0.658