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 2pvf_1_A DATA FIRST_RESID 467 DATA SEQUENCE ELPEDPKWEF PRDKLTLGKP LGEGAFGQVV MAEAVGIDKD KPXXXVTVAV DATA SEQUENCE KMLKDDATEK DLSDLVSEME MMKMIGKHKN IINLLGACTQ DGPLYVIVEY DATA SEQUENCE ASKGNLREYL RARRPPGMEX SYXXXXXXXX QMTFKDLVSC TYQLARGMEY DATA SEQUENCE LASQKCIHRD LAARNVLVTE NNVMKIADFG LARDINNIDX XKKTTNGRLP DATA SEQUENCE VKWMAPEALF DRVYTHQSDV WSFGVLMWEI FTLGGSPYPG IPVEELFKLL DATA SEQUENCE KEGHRMDKPA NCTNELYMMM RDCWHAVPSQ RPTFKQLVED LDRILTLTT 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 0.000 176.593 176.600 -0.011 0.000 1.382 467 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 467 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 468 L N 5.923 127.137 121.223 -0.014 0.000 2.410 468 L HA 0.219 4.589 4.340 0.050 0.000 0.273 468 L C -1.959 174.909 176.870 -0.003 0.000 1.144 468 L CA -1.338 53.495 54.840 -0.011 0.000 0.863 468 L CB -0.068 41.980 42.059 -0.017 0.000 1.140 468 L HN -0.016 nan 8.230 nan 0.000 0.463 469 P HA 0.014 nan 4.420 nan 0.000 0.265 469 P C -0.406 176.905 177.300 0.020 0.000 1.222 469 P CA -0.394 62.712 63.100 0.009 0.000 0.767 469 P CB 0.349 32.055 31.700 0.009 0.000 0.801 470 E N 2.807 123.021 120.200 0.024 0.000 2.436 470 E HA 0.006 4.386 4.350 0.050 0.000 0.262 470 E C -0.487 176.148 176.600 0.058 0.000 1.063 470 E CA 0.274 56.697 56.400 0.038 0.000 0.944 470 E CB 0.561 30.280 29.700 0.032 0.000 0.950 470 E HN 0.344 nan 8.360 nan 0.000 0.444 471 D N 2.951 123.405 120.400 0.089 0.000 2.405 471 D HA 0.243 4.913 4.640 0.050 0.000 0.264 471 D C -2.053 174.333 176.300 0.143 0.000 1.240 471 D CA -2.247 51.831 54.000 0.131 0.000 0.893 471 D CB 1.141 42.056 40.800 0.191 0.000 1.198 471 D HN 0.019 nan 8.370 nan 0.000 0.514 472 P HA -0.247 nan 4.420 nan 0.000 0.217 472 P C 1.315 178.641 177.300 0.043 0.000 1.162 472 P CA 1.981 65.115 63.100 0.057 0.000 0.901 472 P CB 0.147 31.863 31.700 0.027 0.000 0.793 473 K N -2.194 118.208 120.400 0.003 0.000 2.281 473 K HA -0.160 4.190 4.320 0.050 0.000 0.203 473 K C 1.585 178.045 176.600 -0.234 0.000 1.046 473 K CA 1.584 57.787 56.287 -0.140 0.000 0.938 473 K CB -0.944 31.427 32.500 -0.216 0.000 0.737 473 K HN 0.309 nan 8.250 nan 0.000 0.458 474 W N 1.274 122.598 121.300 0.039 0.000 2.940 474 W HA 0.233 4.923 4.660 0.051 0.000 0.297 474 W C 0.200 176.771 176.519 0.086 0.000 1.149 474 W CA -0.803 56.571 57.345 0.049 0.000 1.564 474 W CB 0.576 30.053 29.460 0.029 0.000 1.010 474 W HN -0.022 nan 8.180 nan 0.000 0.578 475 E N 1.115 121.484 120.200 0.281 0.000 2.442 475 E HA 0.075 4.454 4.350 0.050 0.000 0.262 475 E C -1.134 175.630 176.600 0.273 0.000 1.004 475 E CA 0.306 56.844 56.400 0.229 0.000 0.928 475 E CB 0.223 30.005 29.700 0.136 0.000 0.937 475 E HN -0.056 nan 8.360 nan 0.000 0.446 476 F N 5.460 125.470 119.950 0.099 0.000 2.547 476 F HA 0.460 5.017 4.527 0.050 0.000 0.316 476 F C -2.306 173.538 175.800 0.073 0.000 1.121 476 F CA -2.579 55.471 58.000 0.082 0.000 0.911 476 F CB 1.771 40.829 39.000 0.097 0.000 1.179 476 F HN 0.352 nan 8.300 nan 0.000 0.443 477 P HA 0.137 nan 4.420 nan 0.000 0.266 477 P C -0.067 177.041 177.300 -0.321 0.000 1.215 477 P CA 0.074 62.912 63.100 -0.437 0.000 0.763 477 P CB 0.985 32.406 31.700 -0.465 0.000 0.806 478 R N 2.496 122.965 120.500 -0.051 0.000 2.120 478 R HA -0.163 4.207 4.340 0.050 0.000 0.234 478 R C 1.528 177.847 176.300 0.031 0.000 1.123 478 R CA 2.145 58.293 56.100 0.080 0.000 0.975 478 R CB -0.536 29.836 30.300 0.120 0.000 0.866 478 R HN 0.586 nan 8.270 nan 0.000 0.446 479 D N 0.465 120.844 120.400 -0.035 0.000 2.309 479 D HA -0.159 4.510 4.640 0.050 0.000 0.212 479 D C 0.904 177.185 176.300 -0.033 0.000 0.968 479 D CA 1.077 55.059 54.000 -0.030 0.000 0.882 479 D CB -0.052 40.720 40.800 -0.046 0.000 0.918 479 D HN 0.129 nan 8.370 nan 0.000 0.503 480 K N -0.772 119.581 120.400 -0.079 0.000 2.397 480 K HA 0.243 4.593 4.320 0.050 0.000 0.202 480 K C -0.494 176.219 176.600 0.187 0.000 1.022 480 K CA -0.428 55.851 56.287 -0.012 0.000 1.141 480 K CB 0.564 32.961 32.500 -0.171 0.000 0.857 480 K HN 0.128 nan 8.250 nan 0.000 0.514 481 L N 0.518 121.846 121.223 0.175 0.000 2.381 481 L HA 0.313 4.683 4.340 0.050 0.000 0.274 481 L C -1.125 175.780 176.870 0.059 0.000 0.988 481 L CA -0.023 54.928 54.840 0.185 0.000 0.824 481 L CB 2.151 44.362 42.059 0.254 0.000 1.263 481 L HN -0.167 nan 8.230 nan 0.000 0.410 482 T N 6.048 120.612 114.554 0.017 0.000 2.842 482 T HA 0.483 4.863 4.350 0.050 0.000 0.308 482 T C 0.018 174.682 174.700 -0.059 0.000 1.041 482 T CA -0.410 61.680 62.100 -0.017 0.000 0.964 482 T CB 0.340 69.201 68.868 -0.011 0.000 0.972 482 T HN 0.410 nan 8.240 nan 0.000 0.460 483 L N 2.558 123.729 121.223 -0.087 0.000 2.483 483 L HA 0.513 4.883 4.340 0.050 0.000 0.276 483 L C 1.224 178.045 176.870 -0.081 0.000 1.213 483 L CA 0.018 54.788 54.840 -0.117 0.000 0.843 483 L CB 0.240 42.211 42.059 -0.148 0.000 1.107 483 L HN 0.760 nan 8.230 nan 0.000 0.487 484 G N 1.682 110.430 108.800 -0.086 0.000 3.264 484 G HA2 0.355 4.345 3.960 0.050 0.000 0.168 484 G HA3 0.355 4.345 3.960 0.050 0.000 0.168 484 G C -1.048 173.819 174.900 -0.055 0.000 1.145 484 G CA -0.700 44.358 45.100 -0.069 0.000 0.855 484 G HN 0.625 nan 8.290 nan 0.000 0.629 485 K N 0.575 120.945 120.400 -0.050 0.000 2.355 485 K HA 0.356 4.706 4.320 0.050 0.000 0.270 485 K C -2.690 173.897 176.600 -0.022 0.000 1.003 485 K CA -0.890 55.380 56.287 -0.029 0.000 0.957 485 K CB 0.899 33.386 32.500 -0.021 0.000 0.939 485 K HN 0.007 nan 8.250 nan 0.000 0.482 486 P HA 0.030 nan 4.420 nan 0.000 0.271 486 P C -0.204 177.109 177.300 0.022 0.000 1.216 486 P CA -0.189 62.915 63.100 0.006 0.000 0.776 486 P CB 0.621 32.328 31.700 0.011 0.000 0.881 487 L N 1.006 122.250 121.223 0.034 0.000 2.537 487 L HA 0.427 4.797 4.340 0.050 0.000 0.224 487 L C 1.061 177.959 176.870 0.046 0.000 1.065 487 L CA 0.338 55.213 54.840 0.059 0.000 0.860 487 L CB 0.082 42.197 42.059 0.092 0.000 1.086 487 L HN 0.523 nan 8.230 nan 0.000 0.482 488 G N -0.412 108.409 108.800 0.035 0.000 2.702 488 G HA2 0.552 4.542 3.960 0.050 0.000 0.296 488 G HA3 0.552 4.542 3.960 0.050 0.000 0.296 488 G C -1.723 173.191 174.900 0.024 0.000 1.463 488 G CA 0.053 45.170 45.100 0.029 0.000 0.890 488 G HN -0.072 nan 8.290 nan 0.000 0.534 489 E N -1.007 119.206 120.200 0.022 0.000 2.312 489 E HA 0.939 5.318 4.350 0.050 0.000 0.267 489 E C 0.148 176.758 176.600 0.017 0.000 0.894 489 E CA -0.491 55.921 56.400 0.020 0.000 0.773 489 E CB 2.237 31.950 29.700 0.021 0.000 1.241 489 E HN 1.964 nan 8.360 nan 0.000 0.432 490 G N -1.506 107.304 108.800 0.016 0.000 2.921 490 G HA2 0.629 4.618 3.960 0.050 0.000 0.291 490 G HA3 0.629 4.618 3.960 0.050 0.000 0.291 490 G C 0.313 175.221 174.900 0.014 0.000 1.370 490 G CA 0.292 45.400 45.100 0.013 0.000 0.847 490 G HN 1.336 nan 8.290 nan 0.000 0.532 491 A N -1.998 120.829 122.820 0.012 0.000 2.302 491 A HA 0.553 4.903 4.320 0.050 0.000 0.219 491 A C 0.833 178.424 177.584 0.011 0.000 1.243 491 A CA 1.429 53.474 52.037 0.013 0.000 0.856 491 A CB -0.966 18.042 19.000 0.014 0.000 0.893 491 A HN 1.941 nan 8.150 nan 0.000 0.491 492 F N -2.382 117.574 119.950 0.010 0.000 3.169 492 F HA 0.508 5.065 4.527 0.050 0.000 0.342 492 F C 0.491 176.298 175.800 0.011 0.000 1.268 492 F CA 0.218 58.223 58.000 0.008 0.000 0.940 492 F CB -0.380 38.622 39.000 0.003 0.000 1.561 492 F HN 0.663 nan 8.300 nan 0.000 0.495 493 G N -0.815 107.995 108.800 0.016 0.000 2.753 493 G HA2 0.598 4.588 3.960 0.050 0.000 0.303 493 G HA3 0.598 4.588 3.960 0.050 0.000 0.303 493 G C -1.391 173.525 174.900 0.028 0.000 1.242 493 G CA 0.042 45.155 45.100 0.022 0.000 0.810 493 G HN 0.984 nan 8.290 nan 0.000 0.515 494 Q N -0.857 118.963 119.800 0.033 0.000 2.795 494 Q HA 0.421 4.791 4.340 0.050 0.000 0.225 494 Q C -2.274 173.747 176.000 0.034 0.000 0.967 494 Q CA -0.507 55.316 55.803 0.033 0.000 1.105 494 Q CB 1.827 30.588 28.738 0.038 0.000 1.759 494 Q HN 0.615 nan 8.270 nan 0.000 0.514 495 V N 3.939 123.870 119.914 0.028 0.000 2.448 495 V HA 0.773 4.923 4.120 0.050 0.000 0.295 495 V C -0.121 175.983 176.094 0.017 0.000 1.025 495 V CA -0.481 61.835 62.300 0.026 0.000 0.859 495 V CB 1.524 33.368 31.823 0.035 0.000 0.988 495 V HN 0.587 nan 8.190 nan 0.000 0.431 496 V N 2.394 122.305 119.914 -0.005 0.000 2.962 496 V HA 0.685 4.834 4.120 0.050 0.000 0.313 496 V C -0.274 175.791 176.094 -0.048 0.000 1.099 496 V CA -0.953 61.332 62.300 -0.025 0.000 0.971 496 V CB 2.035 33.829 31.823 -0.048 0.000 1.028 496 V HN 0.879 nan 8.190 nan 0.000 0.430 497 M N 2.671 122.229 119.600 -0.071 0.000 2.228 497 M HA 0.740 5.250 4.480 0.050 0.000 0.326 497 M C -0.091 176.118 176.300 -0.150 0.000 1.122 497 M CA 0.364 55.575 55.300 -0.150 0.000 1.161 497 M CB 1.232 33.699 32.600 -0.221 0.000 1.437 497 M HN 1.344 nan 8.290 nan 0.000 0.465 498 A N 2.568 125.283 122.820 -0.176 0.000 2.586 498 A HA 0.625 4.975 4.320 0.050 0.000 0.290 498 A C -1.792 175.718 177.584 -0.124 0.000 1.086 498 A CA -0.820 51.135 52.037 -0.136 0.000 0.665 498 A CB 1.526 20.448 19.000 -0.130 0.000 1.279 498 A HN 0.670 nan 8.150 nan 0.000 0.423 499 E N 0.533 120.687 120.200 -0.077 0.000 2.155 499 E HA 0.562 4.942 4.350 0.050 0.000 0.264 499 E C -0.705 175.898 176.600 0.005 0.000 0.886 499 E CA -0.365 56.007 56.400 -0.046 0.000 0.752 499 E CB 1.832 31.512 29.700 -0.032 0.000 1.133 499 E HN 0.876 nan 8.360 nan 0.000 0.414 500 A N 3.347 126.166 122.820 -0.002 0.000 2.258 500 A HA 0.432 4.782 4.320 0.050 0.000 0.316 500 A C -0.073 177.599 177.584 0.148 0.000 1.279 500 A CA -0.648 51.428 52.037 0.064 0.000 0.876 500 A CB 0.560 19.434 19.000 -0.211 0.000 1.170 500 A HN 0.344 nan 8.150 nan 0.000 0.520 501 V N 2.860 122.934 119.914 0.266 0.000 2.408 501 V HA 0.495 4.645 4.120 0.050 0.000 0.267 501 V C 1.410 177.653 176.094 0.248 0.000 1.047 501 V CA 1.164 63.575 62.300 0.185 0.000 0.937 501 V CB 0.318 32.207 31.823 0.111 0.000 0.999 501 V HN 1.778 nan 8.190 nan 0.000 0.472 502 G N 4.898 113.797 108.800 0.165 0.000 2.148 502 G HA2 -0.279 3.711 3.960 0.050 0.000 0.254 502 G HA3 -0.279 3.711 3.960 0.050 0.000 0.254 502 G C 0.686 175.724 174.900 0.230 0.000 0.981 502 G CA 0.372 45.568 45.100 0.160 0.000 0.670 502 G HN 0.770 nan 8.290 nan 0.000 0.528 503 I N 0.956 121.647 120.570 0.203 0.000 2.700 503 I HA 0.072 4.272 4.170 0.050 0.000 0.261 503 I C 0.915 177.051 176.117 0.032 0.000 1.219 503 I CA 0.701 62.030 61.300 0.048 0.000 1.463 503 I CB 0.058 37.901 38.000 -0.261 0.000 1.092 503 I HN 0.252 nan 8.210 nan 0.000 0.452 504 D N 0.725 121.149 120.400 0.041 0.000 2.347 504 D HA 0.172 4.842 4.640 0.050 0.000 0.235 504 D C 1.262 177.579 176.300 0.029 0.000 1.149 504 D CA 0.369 54.381 54.000 0.020 0.000 0.850 504 D CB 1.488 42.296 40.800 0.013 0.000 1.061 504 D HN 0.267 nan 8.370 nan 0.000 0.487 505 K N 2.911 123.319 120.400 0.015 0.000 2.442 505 K HA -0.128 4.222 4.320 0.050 0.000 0.199 505 K C 0.643 177.246 176.600 0.004 0.000 1.044 505 K CA 1.241 57.533 56.287 0.008 0.000 0.941 505 K CB -0.144 32.346 32.500 -0.016 0.000 0.759 505 K HN 0.518 nan 8.250 nan 0.000 0.472 506 D N -0.689 119.713 120.400 0.004 0.000 2.788 506 D HA 0.185 4.854 4.640 0.050 0.000 0.289 506 D C -0.526 175.778 176.300 0.006 0.000 1.340 506 D CA -0.056 53.945 54.000 0.001 0.000 0.831 506 D CB 0.571 41.368 40.800 -0.004 0.000 1.103 506 D HN 0.450 nan 8.370 nan 0.000 0.476 507 K N 1.417 121.826 120.400 0.014 0.000 3.118 507 K HA 0.148 4.498 4.320 0.050 0.000 0.199 507 K C -2.877 173.739 176.600 0.028 0.000 1.379 507 K CA -0.637 55.660 56.287 0.017 0.000 0.742 507 K CB 0.704 33.212 32.500 0.015 0.000 1.201 507 K HN -0.152 nan 8.250 nan 0.000 0.499 513 T N 5.245 119.772 114.554 -0.044 0.000 2.799 513 T HA 0.628 5.008 4.350 0.050 0.000 0.296 513 T C 0.364 175.019 174.700 -0.075 0.000 0.947 513 T CA 0.679 62.710 62.100 -0.115 0.000 1.141 513 T CB 0.904 69.664 68.868 -0.180 0.000 0.891 513 T HN 2.045 nan 8.240 nan 0.000 0.533 514 V N 0.307 120.153 119.914 -0.112 0.000 3.119 514 V HA 1.044 5.194 4.120 0.050 0.000 0.311 514 V C -0.669 175.401 176.094 -0.040 0.000 1.259 514 V CA -1.585 60.698 62.300 -0.028 0.000 1.067 514 V CB 1.637 33.419 31.823 -0.068 0.000 1.123 514 V HN 0.916 nan 8.190 nan 0.000 0.463 515 A N 0.250 123.092 122.820 0.037 0.000 2.350 515 A HA 0.899 5.249 4.320 0.050 0.000 0.324 515 A C -0.911 176.670 177.584 -0.005 0.000 1.118 515 A CA -0.699 51.363 52.037 0.042 0.000 0.783 515 A CB 1.758 20.836 19.000 0.131 0.000 1.236 515 A HN 1.422 nan 8.150 nan 0.000 0.457 516 V N 2.290 122.187 119.914 -0.029 0.000 2.444 516 V HA 0.401 4.551 4.120 0.050 0.000 0.294 516 V C -0.014 176.082 176.094 0.003 0.000 1.022 516 V CA -0.647 61.631 62.300 -0.038 0.000 0.850 516 V CB 1.554 33.291 31.823 -0.144 0.000 0.992 516 V HN 0.936 nan 8.190 nan 0.000 0.426 517 K N 6.262 126.687 120.400 0.041 0.000 2.156 517 K HA 0.853 5.203 4.320 0.050 0.000 0.271 517 K C -0.480 176.184 176.600 0.107 0.000 0.995 517 K CA -0.490 55.831 56.287 0.058 0.000 0.890 517 K CB 1.132 33.660 32.500 0.046 0.000 1.073 517 K HN 0.843 nan 8.250 nan 0.000 0.454 518 M N 2.091 121.756 119.600 0.108 0.000 2.755 518 M HA 0.410 4.920 4.480 0.050 0.000 0.273 518 M C -1.497 174.855 176.300 0.087 0.000 1.278 518 M CA -1.147 54.243 55.300 0.150 0.000 0.819 518 M CB 1.086 33.852 32.600 0.276 0.000 1.694 518 M HN 0.307 nan 8.290 nan 0.000 0.460 519 L N 1.514 122.780 121.223 0.070 0.000 2.439 519 L HA 0.483 4.853 4.340 0.050 0.000 0.259 519 L C 0.216 177.113 176.870 0.045 0.000 1.129 519 L CA -0.815 54.050 54.840 0.041 0.000 0.803 519 L CB 0.942 43.012 42.059 0.019 0.000 1.161 519 L HN 0.699 nan 8.230 nan 0.000 0.462 520 K N 0.522 120.941 120.400 0.032 0.000 2.187 520 K HA 0.024 4.374 4.320 0.050 0.000 0.247 520 K C 0.425 177.042 176.600 0.028 0.000 1.019 520 K CA -0.659 55.646 56.287 0.030 0.000 0.893 520 K CB 0.535 33.049 32.500 0.022 0.000 1.025 520 K HN 0.477 nan 8.250 nan 0.000 0.500 521 D N 0.832 121.249 120.400 0.028 0.000 2.149 521 D HA -0.155 4.514 4.640 0.050 0.000 0.198 521 D C 0.271 176.580 176.300 0.016 0.000 0.990 521 D CA 1.522 55.537 54.000 0.024 0.000 0.839 521 D CB 0.031 40.845 40.800 0.024 0.000 0.948 521 D HN 0.451 nan 8.370 nan 0.000 0.460 522 D N 0.136 120.544 120.400 0.014 0.000 2.930 522 D HA 0.369 5.039 4.640 0.050 0.000 0.304 522 D C -0.831 175.473 176.300 0.008 0.000 1.298 522 D CA -0.375 53.631 54.000 0.010 0.000 0.949 522 D CB -0.061 40.745 40.800 0.010 0.000 1.013 522 D HN -0.053 nan 8.370 nan 0.000 0.510 523 A N 0.751 123.575 122.820 0.007 0.000 2.279 523 A HA 0.676 5.026 4.320 0.050 0.000 0.303 523 A C 0.775 178.359 177.584 0.000 0.000 1.108 523 A CA -0.459 51.581 52.037 0.004 0.000 0.830 523 A CB 0.666 19.668 19.000 0.004 0.000 1.106 523 A HN 0.396 nan 8.150 nan 0.000 0.493 524 T N -1.471 113.083 114.554 -0.001 0.000 2.910 524 T HA 0.398 4.777 4.350 0.050 0.000 0.279 524 T C 0.687 175.383 174.700 -0.006 0.000 0.989 524 T CA 0.031 62.129 62.100 -0.003 0.000 0.968 524 T CB 0.671 69.537 68.868 -0.002 0.000 1.135 524 T HN 0.629 nan 8.240 nan 0.000 0.562 525 E N 0.001 120.197 120.200 -0.007 0.000 2.118 525 E HA -0.149 4.231 4.350 0.050 0.000 0.195 525 E C 2.065 178.658 176.600 -0.011 0.000 0.992 525 E CA 1.098 57.492 56.400 -0.010 0.000 0.804 525 E CB -0.100 29.595 29.700 -0.009 0.000 0.741 525 E HN 0.680 nan 8.360 nan 0.000 0.458 526 K N 0.824 121.219 120.400 -0.009 0.000 2.097 526 K HA -0.165 4.184 4.320 0.050 0.000 0.205 526 K C 1.542 178.135 176.600 -0.011 0.000 1.050 526 K CA 1.478 57.759 56.287 -0.011 0.000 0.938 526 K CB 0.164 32.658 32.500 -0.009 0.000 0.718 526 K HN -0.008 nan 8.250 nan 0.000 0.442 527 D N 0.900 121.295 120.400 -0.008 0.000 2.149 527 D HA -0.179 4.490 4.640 0.050 0.000 0.198 527 D C 1.846 178.140 176.300 -0.010 0.000 0.990 527 D CA 0.829 54.825 54.000 -0.007 0.000 0.839 527 D CB -0.089 40.709 40.800 -0.003 0.000 0.948 527 D HN 0.171 nan 8.370 nan 0.000 0.460 528 L N 0.899 122.115 121.223 -0.012 0.000 2.027 528 L HA -0.084 4.286 4.340 0.050 0.000 0.206 528 L C 2.211 179.069 176.870 -0.019 0.000 1.074 528 L CA 1.606 56.436 54.840 -0.016 0.000 0.745 528 L CB -0.757 41.290 42.059 -0.019 0.000 0.898 528 L HN -0.177 nan 8.230 nan 0.000 0.433 529 S N -0.060 115.629 115.700 -0.019 0.000 2.383 529 S HA -0.195 4.305 4.470 0.050 0.000 0.229 529 S C 1.569 176.154 174.600 -0.024 0.000 1.030 529 S CA 1.425 59.612 58.200 -0.022 0.000 1.002 529 S CB -0.532 62.656 63.200 -0.020 0.000 0.829 529 S HN 0.555 nan 8.310 nan 0.000 0.467 530 D N 1.050 121.436 120.400 -0.022 0.000 2.097 530 D HA -0.050 4.620 4.640 0.050 0.000 0.195 530 D C 1.868 178.153 176.300 -0.024 0.000 0.989 530 D CA 0.607 54.593 54.000 -0.025 0.000 0.827 530 D CB -0.446 40.341 40.800 -0.022 0.000 0.966 530 D HN 0.220 nan 8.370 nan 0.000 0.456 531 L N 0.541 121.752 121.223 -0.019 0.000 2.093 531 L HA -0.092 4.278 4.340 0.050 0.000 0.208 531 L C 2.140 178.992 176.870 -0.030 0.000 1.085 531 L CA 1.120 55.950 54.840 -0.017 0.000 0.755 531 L CB -0.321 41.734 42.059 -0.007 0.000 0.904 531 L HN -0.135 nan 8.230 nan 0.000 0.435 532 V N -1.113 118.781 119.914 -0.033 0.000 2.343 532 V HA -0.253 3.897 4.120 0.050 0.000 0.247 532 V C 2.555 178.617 176.094 -0.055 0.000 1.051 532 V CA 1.860 64.133 62.300 -0.044 0.000 1.036 532 V CB -0.723 31.078 31.823 -0.037 0.000 0.654 532 V HN 0.477 nan 8.190 nan 0.000 0.451 533 S N -0.763 114.909 115.700 -0.045 0.000 2.382 533 S HA -0.246 4.253 4.470 0.050 0.000 0.228 533 S C 2.006 176.573 174.600 -0.055 0.000 1.027 533 S CA 1.703 59.874 58.200 -0.049 0.000 0.991 533 S CB -0.273 62.902 63.200 -0.041 0.000 0.823 533 S HN 0.730 nan 8.310 nan 0.000 0.469 534 E N 0.868 121.042 120.200 -0.043 0.000 2.077 534 E HA -0.183 4.197 4.350 0.050 0.000 0.193 534 E C 2.074 178.629 176.600 -0.075 0.000 0.989 534 E CA 1.064 57.447 56.400 -0.027 0.000 0.800 534 E CB -0.170 29.527 29.700 -0.004 0.000 0.746 534 E HN 0.515 nan 8.360 nan 0.000 0.452 535 M N 0.523 120.062 119.600 -0.101 0.000 2.086 535 M HA -0.171 4.338 4.480 0.050 0.000 0.261 535 M C 1.792 177.948 176.300 -0.240 0.000 1.067 535 M CA 1.540 56.735 55.300 -0.175 0.000 1.116 535 M CB 0.034 32.542 32.600 -0.154 0.000 1.348 535 M HN -0.021 nan 8.290 nan 0.000 0.407 536 E N 0.363 120.456 120.200 -0.177 0.000 2.118 536 E HA -0.204 4.176 4.350 0.050 0.000 0.195 536 E C 2.003 178.500 176.600 -0.173 0.000 0.992 536 E CA 1.340 57.637 56.400 -0.171 0.000 0.804 536 E CB -0.414 29.225 29.700 -0.102 0.000 0.741 536 E HN 0.560 nan 8.360 nan 0.000 0.458 537 M N -0.232 119.277 119.600 -0.153 0.000 2.159 537 M HA -0.065 4.445 4.480 0.050 0.000 0.263 537 M C 2.318 178.446 176.300 -0.287 0.000 1.063 537 M CA 1.238 56.446 55.300 -0.152 0.000 1.110 537 M CB -0.750 31.806 32.600 -0.074 0.000 1.374 537 M HN 0.139 nan 8.290 nan 0.000 0.411 538 M N -0.523 118.840 119.600 -0.395 0.000 2.175 538 M HA -0.214 4.295 4.480 0.050 0.000 0.264 538 M C 2.033 178.100 176.300 -0.388 0.000 1.063 538 M CA 1.528 56.514 55.300 -0.523 0.000 1.119 538 M CB -0.462 31.847 32.600 -0.485 0.000 1.377 538 M HN 0.179 nan 8.290 nan 0.000 0.415 539 K N 0.194 120.345 120.400 -0.414 0.000 2.057 539 K HA -0.147 4.203 4.320 0.050 0.000 0.207 539 K C 2.020 178.580 176.600 -0.066 0.000 1.049 539 K CA 1.471 57.532 56.287 -0.376 0.000 0.931 539 K CB -0.232 31.983 32.500 -0.474 0.000 0.714 539 K HN 0.382 nan 8.250 nan 0.000 0.440 540 M N 0.820 120.369 119.600 -0.087 0.000 2.236 540 M HA -0.071 4.438 4.480 0.050 0.000 0.266 540 M C 1.843 178.142 176.300 -0.001 0.000 1.070 540 M CA 1.404 56.693 55.300 -0.018 0.000 1.137 540 M CB 0.043 32.623 32.600 -0.033 0.000 1.378 540 M HN 0.051 nan 8.290 nan 0.000 0.426 541 I N 1.109 121.651 120.570 -0.047 0.000 2.264 541 I HA -0.096 4.104 4.170 0.050 0.000 0.248 541 I C 1.279 177.498 176.117 0.170 0.000 1.111 541 I CA 1.023 62.330 61.300 0.011 0.000 1.382 541 I CB -0.976 36.983 38.000 -0.068 0.000 1.060 541 I HN 0.631 nan 8.210 nan 0.000 0.418 542 G N 0.006 108.893 108.800 0.145 0.000 2.712 542 G HA2 -0.012 3.978 3.960 0.050 0.000 0.683 542 G HA3 -0.012 3.978 3.960 0.050 0.000 0.683 542 G C -0.397 174.593 174.900 0.151 0.000 1.320 542 G CA -0.397 44.832 45.100 0.216 0.000 0.847 542 G HN 0.441 nan 8.290 nan 0.000 0.553 543 K N 0.412 120.855 120.400 0.072 0.000 2.174 543 K HA 0.757 5.107 4.320 0.050 0.000 0.275 543 K C 0.059 176.520 176.600 -0.232 0.000 1.015 543 K CA 0.326 56.589 56.287 -0.039 0.000 0.933 543 K CB 1.222 33.709 32.500 -0.021 0.000 1.025 543 K HN 1.585 nan 8.250 nan 0.000 0.463 544 H N 1.061 119.929 119.070 -0.337 0.000 3.085 544 H HA 0.249 4.835 4.556 0.050 0.000 0.356 544 H C 0.385 175.579 175.328 -0.223 0.000 1.178 544 H CA -0.562 55.216 56.048 -0.450 0.000 1.214 544 H CB 2.223 31.518 29.762 -0.780 0.000 1.881 544 H HN 0.614 nan 8.280 nan 0.000 0.538 545 K N 2.580 122.615 120.400 -0.608 0.000 2.160 545 K HA -0.120 4.230 4.320 0.050 0.000 0.206 545 K C 0.173 176.742 176.600 -0.052 0.000 1.047 545 K CA 2.048 58.161 56.287 -0.290 0.000 0.930 545 K CB 0.038 32.331 32.500 -0.344 0.000 0.720 545 K HN 0.522 nan 8.250 nan 0.000 0.450 546 N N -0.399 118.428 118.700 0.211 0.000 2.389 546 N HA 0.275 5.045 4.740 0.050 0.000 0.260 546 N C -1.127 174.463 175.510 0.134 0.000 1.191 546 N CA -0.123 53.023 53.050 0.160 0.000 0.885 546 N CB 0.721 39.290 38.487 0.136 0.000 1.162 546 N HN 0.040 nan 8.380 nan 0.000 0.512 547 I N 0.611 121.264 120.570 0.138 0.000 2.533 547 I HA 0.293 4.493 4.170 0.050 0.000 0.290 547 I C -0.599 175.587 176.117 0.115 0.000 1.056 547 I CA -1.211 60.186 61.300 0.162 0.000 1.057 547 I CB 2.100 40.212 38.000 0.186 0.000 1.240 547 I HN -0.050 nan 8.210 nan 0.000 0.423 548 I N 5.595 126.254 120.570 0.148 0.000 2.752 548 I HA -0.070 4.130 4.170 0.050 0.000 0.289 548 I C 0.411 176.561 176.117 0.055 0.000 1.197 548 I CA 0.565 61.919 61.300 0.090 0.000 1.432 548 I CB 0.099 38.164 38.000 0.110 0.000 1.359 548 I HN 0.512 nan 8.210 nan 0.000 0.571 549 N N 5.816 124.533 118.700 0.027 0.000 2.458 549 N HA 0.220 4.989 4.740 0.050 0.000 0.270 549 N C -1.020 174.501 175.510 0.018 0.000 1.102 549 N CA -0.386 52.677 53.050 0.021 0.000 0.967 549 N CB 0.553 39.053 38.487 0.022 0.000 1.078 549 N HN 0.538 nan 8.380 nan 0.000 0.471 550 L N 4.675 125.901 121.223 0.004 0.000 2.313 550 L HA 0.296 4.666 4.340 0.050 0.000 0.282 550 L C 0.192 177.145 176.870 0.139 0.000 1.092 550 L CA 0.304 55.128 54.840 -0.026 0.000 0.831 550 L CB 0.517 42.437 42.059 -0.232 0.000 1.159 550 L HN 0.725 nan 8.230 nan 0.000 0.442 551 L N 4.769 126.055 121.223 0.105 0.000 2.470 551 L HA 0.543 4.913 4.340 0.050 0.000 0.219 551 L C 1.017 178.010 176.870 0.205 0.000 1.071 551 L CA 0.431 55.348 54.840 0.128 0.000 0.850 551 L CB -0.166 41.879 42.059 -0.023 0.000 1.040 551 L HN 0.857 nan 8.230 nan 0.000 0.475 552 G N -0.580 108.335 108.800 0.191 0.000 2.317 552 G HA2 0.591 4.581 3.960 0.050 0.000 0.293 552 G HA3 0.591 4.581 3.960 0.050 0.000 0.293 552 G C -2.194 172.805 174.900 0.165 0.000 1.287 552 G CA 0.045 45.314 45.100 0.281 0.000 0.850 552 G HN 0.128 nan 8.290 nan 0.000 0.515 553 A N -1.781 121.177 122.820 0.230 0.000 2.605 553 A HA 0.630 4.980 4.320 0.050 0.000 0.294 553 A C -1.086 176.637 177.584 0.231 0.000 1.062 553 A CA -0.145 52.001 52.037 0.182 0.000 0.682 553 A CB 1.039 20.091 19.000 0.088 0.000 1.278 553 A HN 1.754 nan 8.150 nan 0.000 0.410 554 C N 2.230 121.662 119.300 0.219 0.000 2.258 554 C HA 0.610 5.099 4.460 0.050 0.000 0.321 554 C C 1.530 176.543 174.990 0.040 0.000 1.168 554 C CA 0.331 59.453 59.018 0.174 0.000 1.531 554 C CB -0.375 27.533 27.740 0.279 0.000 2.095 554 C HN 0.977 nan 8.230 nan 0.000 0.449 555 T N -1.328 113.244 114.554 0.030 0.000 3.040 555 T HA 0.151 4.531 4.350 0.050 0.000 0.266 555 T C 0.249 174.935 174.700 -0.024 0.000 1.005 555 T CA 0.145 62.238 62.100 -0.012 0.000 0.906 555 T CB 0.188 69.061 68.868 0.010 0.000 1.082 555 T HN 0.567 nan 8.240 nan 0.000 0.531 556 Q N 1.895 121.688 119.800 -0.012 0.000 2.309 556 Q HA 0.317 4.687 4.340 0.050 0.000 0.264 556 Q C -0.661 175.322 176.000 -0.029 0.000 1.008 556 Q CA -0.333 55.461 55.803 -0.016 0.000 0.853 556 Q CB 1.295 30.034 28.738 0.001 0.000 1.314 556 Q HN 0.361 nan 8.270 nan 0.000 0.448 557 D N 1.471 121.854 120.400 -0.030 0.000 2.810 557 D HA -0.160 4.510 4.640 0.050 0.000 0.224 557 D C 0.284 176.557 176.300 -0.044 0.000 1.222 557 D CA 1.676 55.658 54.000 -0.030 0.000 0.698 557 D CB -0.908 39.881 40.800 -0.018 0.000 0.961 557 D HN 0.855 nan 8.370 nan 0.000 0.403 558 G N -0.003 108.752 108.800 -0.074 0.000 2.356 558 G HA2 0.318 4.307 3.960 0.050 0.000 0.300 558 G HA3 0.318 4.307 3.960 0.050 0.000 0.300 558 G C -2.979 171.798 174.900 -0.205 0.000 1.331 558 G CA -0.851 44.180 45.100 -0.115 0.000 0.905 558 G HN 0.083 nan 8.290 nan 0.000 0.587 559 P HA 0.388 nan 4.420 nan 0.000 0.269 559 P C -0.262 176.676 177.300 -0.605 0.000 1.215 559 P CA -0.375 62.492 63.100 -0.390 0.000 0.780 559 P CB 1.183 32.675 31.700 -0.347 0.000 0.898 560 L N 3.681 124.699 121.223 -0.341 0.000 2.360 560 L HA 0.210 4.580 4.340 0.050 0.000 0.276 560 L C -1.049 175.727 176.870 -0.155 0.000 1.121 560 L CA 0.023 54.727 54.840 -0.227 0.000 0.845 560 L CB -0.855 41.151 42.059 -0.088 0.000 1.143 560 L HN 0.160 nan 8.230 nan 0.000 0.452 561 Y N 4.379 124.695 120.300 0.027 0.000 2.331 561 Y HA 0.511 5.091 4.550 0.049 0.000 0.334 561 Y C -0.263 175.649 175.900 0.019 0.000 0.960 561 Y CA -1.221 56.896 58.100 0.028 0.000 1.130 561 Y CB 1.849 40.338 38.460 0.049 0.000 1.164 561 Y HN 0.263 nan 8.280 nan 0.000 0.458 562 V N 5.883 125.895 119.914 0.164 0.000 2.328 562 V HA 0.364 4.514 4.120 0.050 0.000 0.278 562 V C 0.075 176.195 176.094 0.044 0.000 1.021 562 V CA -0.713 61.625 62.300 0.063 0.000 0.838 562 V CB 0.605 32.438 31.823 0.016 0.000 0.999 562 V HN 0.569 nan 8.190 nan 0.000 0.447 563 I N 6.577 127.161 120.570 0.024 0.000 2.325 563 I HA 0.530 4.729 4.170 0.050 0.000 0.291 563 I C 0.030 176.133 176.117 -0.022 0.000 1.019 563 I CA -0.391 60.897 61.300 -0.020 0.000 1.302 563 I CB 1.330 39.278 38.000 -0.087 0.000 1.401 563 I HN 0.514 nan 8.210 nan 0.000 0.485 564 V N 2.102 122.011 119.914 -0.009 0.000 3.102 564 V HA 0.506 4.656 4.120 0.050 0.000 0.312 564 V C -0.217 175.894 176.094 0.028 0.000 1.135 564 V CA -0.995 61.310 62.300 0.008 0.000 1.022 564 V CB 1.830 33.665 31.823 0.021 0.000 1.056 564 V HN 0.844 nan 8.190 nan 0.000 0.436 565 E N 1.348 121.567 120.200 0.032 0.000 2.442 565 E HA 0.027 4.407 4.350 0.050 0.000 0.262 565 E C -1.393 175.258 176.600 0.085 0.000 1.004 565 E CA -0.231 56.196 56.400 0.046 0.000 0.928 565 E CB 0.438 30.152 29.700 0.022 0.000 0.937 565 E HN 0.811 nan 8.360 nan 0.000 0.446 566 Y N 3.323 123.609 120.300 -0.024 0.000 2.336 566 Y HA 0.429 5.009 4.550 0.050 0.000 0.335 566 Y C -0.750 175.139 175.900 -0.019 0.000 1.046 566 Y CA -0.803 57.284 58.100 -0.021 0.000 1.198 566 Y CB 1.049 39.495 38.460 -0.024 0.000 1.182 566 Y HN 0.485 nan 8.280 nan 0.000 0.502 567 A N 4.591 127.033 122.820 -0.631 0.000 2.322 567 A HA 0.383 4.733 4.320 0.050 0.000 0.327 567 A C 0.891 177.945 177.584 -0.883 0.000 1.394 567 A CA -0.030 51.657 52.037 -0.583 0.000 0.921 567 A CB -0.176 18.653 19.000 -0.284 0.000 1.153 567 A HN 0.997 nan 8.150 nan 0.000 0.523 568 S N 2.291 117.464 115.700 -0.878 0.000 2.469 568 S HA -0.121 4.379 4.470 0.050 0.000 0.238 568 S C 1.023 175.513 174.600 -0.183 0.000 0.998 568 S CA 1.315 59.199 58.200 -0.527 0.000 0.957 568 S CB -0.233 62.863 63.200 -0.173 0.000 0.764 568 S HN 0.679 nan 8.310 nan 0.000 0.514 569 K N 1.449 121.750 120.400 -0.164 0.000 2.397 569 K HA 0.368 4.718 4.320 0.050 0.000 0.202 569 K C 1.136 177.730 176.600 -0.009 0.000 1.022 569 K CA 0.223 56.492 56.287 -0.029 0.000 1.141 569 K CB 0.219 32.728 32.500 0.016 0.000 0.857 569 K HN 0.495 nan 8.250 nan 0.000 0.514 570 G N 2.780 111.539 108.800 -0.068 0.000 2.697 570 G HA2 -0.326 3.664 3.960 0.050 0.000 0.240 570 G HA3 -0.326 3.664 3.960 0.050 0.000 0.240 570 G C -0.453 174.421 174.900 -0.044 0.000 1.346 570 G CA -0.207 44.876 45.100 -0.028 0.000 0.887 570 G HN 0.571 nan 8.290 nan 0.000 0.569 571 N N -0.629 118.064 118.700 -0.011 0.000 2.467 571 N HA 0.442 5.212 4.740 0.050 0.000 0.262 571 N C 1.353 176.869 175.510 0.009 0.000 1.234 571 N CA 0.001 53.039 53.050 -0.020 0.000 0.952 571 N CB 0.988 39.469 38.487 -0.010 0.000 1.158 571 N HN 0.916 nan 8.380 nan 0.000 0.463 572 L N 0.588 121.799 121.223 -0.020 0.000 2.042 572 L HA -0.125 4.245 4.340 0.050 0.000 0.210 572 L C 2.469 179.398 176.870 0.099 0.000 1.076 572 L CA 1.777 56.629 54.840 0.020 0.000 0.749 572 L CB -0.896 41.148 42.059 -0.026 0.000 0.893 572 L HN 0.830 nan 8.230 nan 0.000 0.432 573 R N 0.174 120.714 120.500 0.067 0.000 2.103 573 R HA -0.207 4.163 4.340 0.050 0.000 0.234 573 R C 2.167 178.510 176.300 0.072 0.000 1.132 573 R CA 2.333 58.478 56.100 0.075 0.000 0.925 573 R CB -0.549 29.796 30.300 0.073 0.000 0.842 573 R HN 0.560 nan 8.270 nan 0.000 0.430 574 E N -1.132 119.110 120.200 0.071 0.000 2.110 574 E HA -0.238 4.141 4.350 0.050 0.000 0.193 574 E C 1.833 178.476 176.600 0.073 0.000 0.988 574 E CA 1.330 57.765 56.400 0.059 0.000 0.804 574 E CB -0.350 29.382 29.700 0.055 0.000 0.745 574 E HN 0.434 nan 8.360 nan 0.000 0.458 575 Y N 1.590 121.873 120.300 -0.027 0.000 2.128 575 Y HA -0.251 4.327 4.550 0.047 0.000 0.284 575 Y C 1.874 177.748 175.900 -0.044 0.000 1.154 575 Y CA 1.599 59.677 58.100 -0.037 0.000 1.149 575 Y CB -0.170 38.262 38.460 -0.046 0.000 0.976 575 Y HN -0.065 nan 8.280 nan 0.000 0.505 576 L N -0.358 120.880 121.223 0.025 0.000 2.023 576 L HA -0.174 4.196 4.340 0.050 0.000 0.205 576 L C 2.632 179.432 176.870 -0.116 0.000 1.073 576 L CA 1.452 56.236 54.840 -0.093 0.000 0.745 576 L CB -0.623 41.428 42.059 -0.013 0.000 0.900 576 L HN 0.068 nan 8.230 nan 0.000 0.435 577 R N 0.213 120.678 120.500 -0.058 0.000 2.139 577 R HA -0.166 4.204 4.340 0.050 0.000 0.243 577 R C 2.143 178.398 176.300 -0.074 0.000 1.145 577 R CA 1.413 57.479 56.100 -0.056 0.000 0.976 577 R CB -0.445 29.842 30.300 -0.021 0.000 0.866 577 R HN 0.372 nan 8.270 nan 0.000 0.449 578 A N 0.536 123.302 122.820 -0.090 0.000 2.208 578 A HA -0.001 4.349 4.320 0.050 0.000 0.209 578 A C 1.253 178.755 177.584 -0.136 0.000 1.161 578 A CA 0.457 52.437 52.037 -0.094 0.000 0.782 578 A CB 0.115 19.068 19.000 -0.079 0.000 0.816 578 A HN 0.177 nan 8.150 nan 0.000 0.477 579 R N -0.300 120.090 120.500 -0.183 0.000 2.652 579 R HA 0.217 4.586 4.340 0.050 0.000 0.372 579 R C -0.174 176.041 176.300 -0.143 0.000 1.104 579 R CA -0.284 55.697 56.100 -0.198 0.000 1.072 579 R CB 0.521 30.621 30.300 -0.334 0.000 1.367 579 R HN 0.325 nan 8.270 nan 0.000 0.577 580 R N 1.187 121.621 120.500 -0.110 0.000 2.577 580 R HA 0.251 4.621 4.340 0.050 0.000 0.269 580 R C -2.236 174.023 176.300 -0.068 0.000 1.084 580 R CA -1.609 54.439 56.100 -0.087 0.000 1.163 580 R CB 0.091 30.344 30.300 -0.078 0.000 1.100 580 R HN -0.120 nan 8.270 nan 0.000 0.547 581 P HA 0.124 nan 4.420 nan 0.000 0.272 581 P C -2.451 174.826 177.300 -0.037 0.000 1.223 581 P CA -1.200 61.875 63.100 -0.042 0.000 0.784 581 P CB 0.093 31.773 31.700 -0.035 0.000 0.923 582 P HA 0.068 nan 4.420 nan 0.000 0.261 582 P C 0.893 178.180 177.300 -0.021 0.000 1.183 582 P CA 1.366 64.452 63.100 -0.023 0.000 0.761 582 P CB 0.008 31.698 31.700 -0.017 0.000 0.785 583 G N 2.994 111.781 108.800 -0.020 0.000 2.175 583 G HA2 -0.238 3.751 3.960 0.050 0.000 0.244 583 G HA3 -0.238 3.751 3.960 0.050 0.000 0.244 583 G C 0.609 175.490 174.900 -0.032 0.000 0.982 583 G CA -0.165 44.923 45.100 -0.020 0.000 0.641 583 G HN 0.451 nan 8.290 nan 0.000 0.527 584 M N 1.198 120.774 119.600 -0.040 0.000 2.405 584 M HA 0.387 4.897 4.480 0.050 0.000 0.292 584 M C 1.250 177.513 176.300 -0.061 0.000 1.111 584 M CA 0.389 55.659 55.300 -0.050 0.000 0.979 584 M CB -0.539 32.031 32.600 -0.050 0.000 1.426 584 M HN 0.624 nan 8.290 nan 0.000 0.509 598 M N 3.678 123.224 119.600 -0.091 0.000 2.108 598 M HA 0.325 4.835 4.480 0.050 0.000 0.347 598 M C 0.772 177.051 176.300 -0.036 0.000 1.326 598 M CA -0.293 54.961 55.300 -0.076 0.000 1.126 598 M CB 0.571 33.105 32.600 -0.110 0.000 1.606 598 M HN 1.056 nan 8.290 nan 0.000 0.462 599 T N -0.375 114.174 114.554 -0.009 0.000 2.828 599 T HA 0.156 4.536 4.350 0.050 0.000 0.290 599 T C 1.032 175.774 174.700 0.070 0.000 1.019 599 T CA -0.545 61.582 62.100 0.045 0.000 1.031 599 T CB 0.881 69.781 68.868 0.053 0.000 1.001 599 T HN 0.524 nan 8.240 nan 0.000 0.531 600 F N 1.509 121.463 119.950 0.007 0.000 2.091 600 F HA -0.067 4.488 4.527 0.047 0.000 0.299 600 F C 2.472 178.303 175.800 0.051 0.000 1.103 600 F CA 2.020 60.050 58.000 0.050 0.000 1.228 600 F CB -0.273 38.768 39.000 0.069 0.000 0.984 600 F HN 0.612 nan 8.300 nan 0.000 0.477 601 K N 0.707 121.140 120.400 0.054 0.000 2.103 601 K HA -0.210 4.140 4.320 0.050 0.000 0.207 601 K C 1.647 178.179 176.600 -0.113 0.000 1.048 601 K CA 2.045 58.302 56.287 -0.049 0.000 0.930 601 K CB -0.823 31.714 32.500 0.062 0.000 0.716 601 K HN 0.343 nan 8.250 nan 0.000 0.444 602 D N 1.014 121.366 120.400 -0.080 0.000 2.144 602 D HA -0.145 4.525 4.640 0.050 0.000 0.199 602 D C 2.122 178.329 176.300 -0.155 0.000 0.984 602 D CA 0.919 54.874 54.000 -0.075 0.000 0.834 602 D CB -0.113 40.664 40.800 -0.039 0.000 0.955 602 D HN 0.248 nan 8.370 nan 0.000 0.465 603 L N 0.466 121.517 121.223 -0.287 0.000 2.046 603 L HA -0.135 4.235 4.340 0.050 0.000 0.208 603 L C 2.604 179.211 176.870 -0.440 0.000 1.077 603 L CA 0.639 55.162 54.840 -0.529 0.000 0.747 603 L CB -0.488 41.031 42.059 -0.899 0.000 0.896 603 L HN -0.067 nan 8.230 nan 0.000 0.432 604 V N -1.037 118.686 119.914 -0.318 0.000 2.358 604 V HA -0.271 3.879 4.120 0.050 0.000 0.246 604 V C 2.707 178.804 176.094 0.005 0.000 1.047 604 V CA 1.954 64.196 62.300 -0.096 0.000 1.035 604 V CB -0.345 31.373 31.823 -0.176 0.000 0.658 604 V HN 0.430 nan 8.190 nan 0.000 0.452 605 S N -0.996 114.687 115.700 -0.028 0.000 2.356 605 S HA -0.279 4.221 4.470 0.050 0.000 0.223 605 S C 2.176 176.839 174.600 0.105 0.000 1.032 605 S CA 1.984 60.220 58.200 0.061 0.000 1.005 605 S CB -0.685 62.526 63.200 0.019 0.000 0.867 605 S HN 0.725 nan 8.310 nan 0.000 0.449 606 C N 1.164 120.468 119.300 0.006 0.000 2.393 606 C HA -0.097 4.393 4.460 0.050 0.000 0.276 606 C C 2.787 177.801 174.990 0.040 0.000 1.215 606 C CA 2.038 61.048 59.018 -0.013 0.000 1.743 606 C CB -1.882 25.805 27.740 -0.088 0.000 2.044 606 C HN 0.692 nan 8.230 nan 0.000 0.464 607 T N -0.596 113.990 114.554 0.052 0.000 2.684 607 T HA -0.203 4.177 4.350 0.050 0.000 0.267 607 T C 1.493 176.384 174.700 0.318 0.000 1.036 607 T CA 2.078 64.283 62.100 0.175 0.000 1.148 607 T CB -0.697 68.304 68.868 0.222 0.000 0.863 607 T HN 0.770 nan 8.240 nan 0.000 0.436 608 Y N 1.991 122.376 120.300 0.142 0.000 2.165 608 Y HA -0.203 4.376 4.550 0.049 0.000 0.286 608 Y C 2.514 178.479 175.900 0.109 0.000 1.155 608 Y CA 1.434 59.609 58.100 0.124 0.000 1.164 608 Y CB -0.481 38.022 38.460 0.071 0.000 0.978 608 Y HN 0.251 nan 8.280 nan 0.000 0.513 609 Q N -0.060 119.743 119.800 0.005 0.000 2.084 609 Q HA -0.179 4.191 4.340 0.050 0.000 0.202 609 Q C 2.309 178.266 176.000 -0.072 0.000 0.978 609 Q CA 1.982 57.728 55.803 -0.095 0.000 0.844 609 Q CB -0.249 28.501 28.738 0.020 0.000 0.898 609 Q HN 0.525 nan 8.270 nan 0.000 0.426 610 L N -0.068 121.182 121.223 0.045 0.000 2.156 610 L HA -0.110 4.259 4.340 0.050 0.000 0.208 610 L C 2.456 179.376 176.870 0.083 0.000 1.095 610 L CA 0.706 55.614 54.840 0.114 0.000 0.770 610 L CB -0.486 41.711 42.059 0.231 0.000 0.914 610 L HN 0.196 nan 8.230 nan 0.000 0.439 611 A N 0.180 123.038 122.820 0.063 0.000 1.930 611 A HA -0.177 4.173 4.320 0.050 0.000 0.217 611 A C 2.400 179.815 177.584 -0.282 0.000 1.175 611 A CA 1.258 53.148 52.037 -0.245 0.000 0.627 611 A CB -0.388 18.529 19.000 -0.139 0.000 0.815 611 A HN 0.302 nan 8.150 nan 0.000 0.443 612 R N -0.890 119.433 120.500 -0.295 0.000 2.081 612 R HA -0.099 4.271 4.340 0.050 0.000 0.235 612 R C 2.405 178.523 176.300 -0.304 0.000 1.131 612 R CA 1.126 57.070 56.100 -0.261 0.000 0.960 612 R CB -0.648 29.497 30.300 -0.258 0.000 0.856 612 R HN 0.530 nan 8.270 nan 0.000 0.436 613 G N 0.943 109.574 108.800 -0.283 0.000 2.418 613 G HA2 -0.233 3.757 3.960 0.050 0.000 0.217 613 G HA3 -0.233 3.757 3.960 0.050 0.000 0.217 613 G C 1.401 176.093 174.900 -0.348 0.000 1.158 613 G CA 0.505 45.387 45.100 -0.363 0.000 0.771 613 G HN 0.070 nan 8.290 nan 0.000 0.545 614 M N 0.454 119.776 119.600 -0.463 0.000 2.254 614 M HA 0.072 4.582 4.480 0.050 0.000 0.265 614 M C 2.218 178.105 176.300 -0.689 0.000 1.066 614 M CA 0.808 55.639 55.300 -0.782 0.000 1.123 614 M CB -0.837 30.758 32.600 -1.674 0.000 1.388 614 M HN 0.490 nan 8.290 nan 0.000 0.425 615 E N -0.419 119.514 120.200 -0.445 0.000 2.110 615 E HA -0.257 4.123 4.350 0.050 0.000 0.193 615 E C 2.048 178.552 176.600 -0.161 0.000 0.988 615 E CA 1.280 57.574 56.400 -0.177 0.000 0.804 615 E CB -0.221 29.430 29.700 -0.083 0.000 0.745 615 E HN 0.515 nan 8.360 nan 0.000 0.458 616 Y N 0.654 120.766 120.300 -0.313 0.000 2.163 616 Y HA -0.219 4.361 4.550 0.049 0.000 0.288 616 Y C 2.162 177.960 175.900 -0.170 0.000 1.136 616 Y CA 1.587 59.533 58.100 -0.256 0.000 1.147 616 Y CB -0.325 37.837 38.460 -0.495 0.000 0.987 616 Y HN 0.166 nan 8.280 nan 0.000 0.509 617 L N 0.917 122.027 121.223 -0.189 0.000 2.012 617 L HA -0.149 4.221 4.340 0.050 0.000 0.210 617 L C 2.471 179.250 176.870 -0.152 0.000 1.073 617 L CA 2.241 57.001 54.840 -0.134 0.000 0.748 617 L CB -1.315 40.762 42.059 0.029 0.000 0.891 617 L HN 0.316 nan 8.230 nan 0.000 0.431 618 A N -1.142 121.572 122.820 -0.177 0.000 1.972 618 A HA -0.193 4.157 4.320 0.050 0.000 0.219 618 A C 2.416 179.804 177.584 -0.326 0.000 1.169 618 A CA 1.760 53.636 52.037 -0.269 0.000 0.635 618 A CB -1.023 17.831 19.000 -0.244 0.000 0.810 618 A HN 0.666 nan 8.150 nan 0.000 0.446 619 S N -1.114 114.423 115.700 -0.272 0.000 2.515 619 S HA -0.084 4.416 4.470 0.050 0.000 0.231 619 S C 1.355 175.826 174.600 -0.215 0.000 0.987 619 S CA 0.962 59.025 58.200 -0.228 0.000 0.936 619 S CB -0.153 62.923 63.200 -0.208 0.000 0.766 619 S HN 0.521 nan 8.310 nan 0.000 0.528 620 Q N 1.032 120.681 119.800 -0.251 0.000 2.360 620 Q HA 0.281 4.651 4.340 0.050 0.000 0.202 620 Q C -0.133 175.842 176.000 -0.041 0.000 0.915 620 Q CA 0.112 55.809 55.803 -0.176 0.000 0.943 620 Q CB -0.269 28.326 28.738 -0.238 0.000 1.064 620 Q HN 0.674 nan 8.270 nan 0.000 0.511 621 K N -0.256 120.155 120.400 0.017 0.000 3.096 621 K HA -0.172 4.178 4.320 0.050 0.000 0.266 621 K C -0.809 175.921 176.600 0.217 0.000 1.043 621 K CA 0.311 56.717 56.287 0.199 0.000 0.758 621 K CB -2.068 30.511 32.500 0.132 0.000 1.260 621 K HN 0.244 nan 8.250 nan 0.000 0.481 622 C N 0.567 120.010 119.300 0.239 0.000 2.561 622 C HA 0.746 5.236 4.460 0.050 0.000 0.319 622 C C 0.514 175.642 174.990 0.231 0.000 1.198 622 C CA -1.081 58.034 59.018 0.162 0.000 1.665 622 C CB 0.742 28.544 27.740 0.103 0.000 2.258 622 C HN 0.467 nan 8.230 nan 0.000 0.493 623 I N 0.667 121.314 120.570 0.129 0.000 2.562 623 I HA 0.418 4.618 4.170 0.050 0.000 0.301 623 I C 0.934 177.141 176.117 0.150 0.000 1.003 623 I CA -0.334 61.060 61.300 0.157 0.000 1.127 623 I CB 1.154 39.195 38.000 0.069 0.000 1.304 623 I HN 0.740 nan 8.210 nan 0.000 0.446 624 H N 5.089 124.212 119.070 0.089 0.000 2.370 624 H HA 0.160 4.746 4.556 0.050 0.000 0.304 624 H C 0.848 176.165 175.328 -0.017 0.000 1.055 624 H CA 1.550 57.596 56.048 -0.004 0.000 1.373 624 H CB 0.457 30.177 29.762 -0.070 0.000 1.423 624 H HN 0.817 nan 8.280 nan 0.000 0.533 625 R N -0.511 120.137 120.500 0.246 0.000 3.922 625 R HA -0.171 4.199 4.340 0.050 0.000 0.447 625 R C -0.498 175.927 176.300 0.207 0.000 1.035 625 R CA 1.205 57.419 56.100 0.189 0.000 1.289 625 R CB -1.331 28.950 30.300 -0.031 0.000 1.906 625 R HN 0.309 nan 8.270 nan 0.000 0.540 626 D N 0.111 120.733 120.400 0.371 0.000 2.865 626 D HA 0.132 4.802 4.640 0.050 0.000 0.347 626 D C -1.028 175.331 176.300 0.097 0.000 1.498 626 D CA -0.398 53.717 54.000 0.191 0.000 0.787 626 D CB 0.323 41.155 40.800 0.053 0.000 1.190 626 D HN -0.003 nan 8.370 nan 0.000 0.445 627 L N 1.687 122.930 121.223 0.034 0.000 2.410 627 L HA 0.595 4.964 4.340 0.050 0.000 0.273 627 L C -0.350 176.471 176.870 -0.081 0.000 1.144 627 L CA 0.347 55.090 54.840 -0.161 0.000 0.863 627 L CB 0.401 42.464 42.059 0.007 0.000 1.140 627 L HN 0.214 nan 8.230 nan 0.000 0.463 628 A N 3.808 126.526 122.820 -0.170 0.000 2.583 628 A HA 0.642 4.992 4.320 0.050 0.000 0.292 628 A C 0.432 177.966 177.584 -0.083 0.000 1.045 628 A CA -0.155 51.761 52.037 -0.203 0.000 0.672 628 A CB 0.096 18.548 19.000 -0.912 0.000 1.283 628 A HN 1.028 nan 8.150 nan 0.000 0.419 629 A N 0.808 123.666 122.820 0.062 0.000 1.978 629 A HA -0.165 4.185 4.320 0.050 0.000 0.220 629 A C 1.910 179.484 177.584 -0.017 0.000 1.170 629 A CA 2.130 54.191 52.037 0.040 0.000 0.636 629 A CB -0.623 18.445 19.000 0.114 0.000 0.810 629 A HN 1.188 nan 8.150 nan 0.000 0.448 630 R N -0.505 119.960 120.500 -0.057 0.000 2.237 630 R HA 0.007 4.377 4.340 0.050 0.000 0.219 630 R C 0.610 176.859 176.300 -0.085 0.000 1.080 630 R CA 1.641 57.699 56.100 -0.069 0.000 0.995 630 R CB -0.612 29.624 30.300 -0.108 0.000 0.875 630 R HN 0.597 nan 8.270 nan 0.000 0.462 631 N N 0.347 118.979 118.700 -0.113 0.000 2.273 631 N HA 0.151 4.921 4.740 0.050 0.000 0.231 631 N C -1.349 174.104 175.510 -0.095 0.000 1.134 631 N CA -0.382 52.608 53.050 -0.099 0.000 0.856 631 N CB 1.401 39.821 38.487 -0.111 0.000 1.068 631 N HN -0.083 nan 8.380 nan 0.000 0.510 632 V N 1.814 121.679 119.914 -0.082 0.000 2.540 632 V HA 0.442 4.592 4.120 0.050 0.000 0.302 632 V C -0.243 175.802 176.094 -0.082 0.000 1.035 632 V CA -0.694 61.556 62.300 -0.082 0.000 0.873 632 V CB 2.182 33.955 31.823 -0.083 0.000 0.992 632 V HN 0.102 nan 8.190 nan 0.000 0.428 633 L N 4.383 125.555 121.223 -0.086 0.000 2.330 633 L HA 0.751 5.121 4.340 0.050 0.000 0.271 633 L C -0.807 175.959 176.870 -0.173 0.000 1.013 633 L CA -0.984 53.789 54.840 -0.111 0.000 0.816 633 L CB 2.194 44.201 42.059 -0.085 0.000 1.287 633 L HN 0.332 nan 8.230 nan 0.000 0.435 634 V N -0.087 119.687 119.914 -0.233 0.000 2.487 634 V HA 0.389 4.539 4.120 0.050 0.000 0.298 634 V C 0.351 176.292 176.094 -0.255 0.000 1.028 634 V CA -0.671 61.435 62.300 -0.322 0.000 0.860 634 V CB 1.666 33.117 31.823 -0.620 0.000 0.991 634 V HN 0.929 nan 8.190 nan 0.000 0.427 635 T N 0.620 115.048 114.554 -0.210 0.000 2.770 635 T HA 0.269 4.649 4.350 0.050 0.000 0.281 635 T C 1.099 175.717 174.700 -0.138 0.000 0.981 635 T CA -0.130 61.861 62.100 -0.182 0.000 0.955 635 T CB 0.841 69.630 68.868 -0.131 0.000 1.060 635 T HN 0.759 nan 8.240 nan 0.000 0.531 636 E N 0.446 120.582 120.200 -0.106 0.000 2.204 636 E HA -0.181 4.198 4.350 0.050 0.000 0.195 636 E C 1.253 177.836 176.600 -0.028 0.000 0.990 636 E CA 1.253 57.624 56.400 -0.049 0.000 0.821 636 E CB -0.560 29.126 29.700 -0.023 0.000 0.750 636 E HN 0.718 nan 8.360 nan 0.000 0.477 637 N N 0.986 119.662 118.700 -0.040 0.000 2.276 637 N HA 0.053 4.823 4.740 0.050 0.000 0.212 637 N C -0.554 174.936 175.510 -0.034 0.000 1.127 637 N CA -0.191 52.843 53.050 -0.026 0.000 0.834 637 N CB 0.284 38.756 38.487 -0.025 0.000 1.014 637 N HN 0.073 nan 8.380 nan 0.000 0.491 638 N N -0.118 118.546 118.700 -0.060 0.000 2.741 638 N HA -0.144 4.626 4.740 0.050 0.000 0.250 638 N C -0.830 174.609 175.510 -0.118 0.000 1.115 638 N CA 0.438 53.429 53.050 -0.098 0.000 0.724 638 N CB -1.444 37.036 38.487 -0.010 0.000 1.090 638 N HN 0.032 nan 8.380 nan 0.000 0.558 639 V N 1.794 121.644 119.914 -0.107 0.000 2.530 639 V HA 0.180 4.330 4.120 0.050 0.000 0.282 639 V C 1.063 177.087 176.094 -0.117 0.000 1.048 639 V CA -0.139 62.109 62.300 -0.086 0.000 0.997 639 V CB 1.251 33.035 31.823 -0.066 0.000 0.987 639 V HN 0.102 nan 8.190 nan 0.000 0.477 640 M N 5.859 125.402 119.600 -0.094 0.000 2.162 640 M HA 0.377 4.887 4.480 0.050 0.000 0.356 640 M C -0.190 176.075 176.300 -0.058 0.000 1.303 640 M CA -0.042 55.198 55.300 -0.100 0.000 1.116 640 M CB 0.626 33.182 32.600 -0.073 0.000 1.632 640 M HN 0.457 nan 8.290 nan 0.000 0.469 641 K N 4.610 124.972 120.400 -0.062 0.000 2.463 641 K HA 0.553 4.903 4.320 0.050 0.000 0.255 641 K C -0.568 176.030 176.600 -0.003 0.000 0.942 641 K CA -0.517 55.761 56.287 -0.016 0.000 0.814 641 K CB 1.973 34.462 32.500 -0.019 0.000 1.122 641 K HN 0.668 nan 8.250 nan 0.000 0.425 642 I N 2.275 122.863 120.570 0.031 0.000 2.588 642 I HA 0.159 4.359 4.170 0.050 0.000 0.283 642 I C 0.571 176.743 176.117 0.092 0.000 1.119 642 I CA 0.214 61.514 61.300 -0.000 0.000 1.419 642 I CB 0.931 38.923 38.000 -0.012 0.000 1.394 642 I HN 0.667 nan 8.210 nan 0.000 0.562 643 A N 4.173 126.994 122.820 0.002 0.000 2.504 643 A HA 0.560 4.910 4.320 0.050 0.000 0.285 643 A C -0.565 176.978 177.584 -0.070 0.000 1.261 643 A CA -0.449 51.631 52.037 0.072 0.000 0.741 643 A CB 1.043 20.082 19.000 0.066 0.000 1.327 643 A HN 0.701 nan 8.150 nan 0.000 0.441 644 D N -1.553 118.859 120.400 0.019 0.000 3.508 644 D HA -0.148 4.522 4.640 0.050 0.000 0.232 644 D C -0.759 175.370 176.300 -0.285 0.000 1.131 644 D CA 0.600 54.572 54.000 -0.045 0.000 1.040 644 D CB -1.190 39.580 40.800 -0.050 0.000 0.879 644 D HN 0.423 nan 8.370 nan 0.000 0.407 645 F N 0.555 120.416 119.950 -0.148 0.000 2.663 645 F HA 0.321 4.880 4.527 0.054 0.000 0.299 645 F C 2.301 177.972 175.800 -0.216 0.000 1.143 645 F CA 0.245 58.081 58.000 -0.273 0.000 1.387 645 F CB 0.255 39.145 39.000 -0.183 0.000 1.019 645 F HN 0.365 nan 8.300 nan 0.000 0.523 646 G N 0.266 109.018 108.800 -0.080 0.000 2.469 646 G HA2 -0.214 3.776 3.960 0.050 0.000 0.220 646 G HA3 -0.214 3.776 3.960 0.050 0.000 0.220 646 G C 1.473 176.318 174.900 -0.092 0.000 1.136 646 G CA 0.763 45.825 45.100 -0.064 0.000 0.759 646 G HN 0.436 nan 8.290 nan 0.000 0.562 647 L N 0.441 121.575 121.223 -0.149 0.000 2.640 647 L HA 0.405 4.775 4.340 0.050 0.000 0.230 647 L C 1.562 178.333 176.870 -0.165 0.000 1.123 647 L CA -0.424 54.326 54.840 -0.149 0.000 0.900 647 L CB 0.115 42.091 42.059 -0.138 0.000 1.146 647 L HN 0.191 nan 8.230 nan 0.000 0.484 648 A N 1.280 123.998 122.820 -0.171 0.000 2.531 648 A HA 0.367 4.717 4.320 0.050 0.000 0.236 648 A C 0.087 177.641 177.584 -0.049 0.000 1.062 648 A CA 0.367 52.346 52.037 -0.096 0.000 0.760 648 A CB 0.148 19.176 19.000 0.047 0.000 0.995 648 A HN 0.209 nan 8.150 nan 0.000 0.501 649 R N 1.237 121.718 120.500 -0.033 0.000 2.725 649 R HA 0.338 4.708 4.340 0.050 0.000 0.277 649 R C -1.546 174.750 176.300 -0.007 0.000 0.987 649 R CA -0.860 55.218 56.100 -0.037 0.000 0.901 649 R CB 1.639 31.893 30.300 -0.077 0.000 1.207 649 R HN 0.824 nan 8.270 nan 0.000 0.463 650 D N 2.845 123.239 120.400 -0.009 0.000 2.347 650 D HA 0.170 4.840 4.640 0.050 0.000 0.235 650 D C 0.569 176.868 176.300 -0.002 0.000 1.149 650 D CA -0.417 53.585 54.000 0.003 0.000 0.850 650 D CB 0.545 41.344 40.800 -0.002 0.000 1.061 650 D HN 0.574 nan 8.370 nan 0.000 0.487 651 I N 0.922 121.495 120.570 0.004 0.000 3.637 651 I HA 0.300 4.499 4.170 0.050 0.000 0.342 651 I C 0.778 176.906 176.117 0.020 0.000 1.545 651 I CA -0.695 60.601 61.300 -0.007 0.000 1.126 651 I CB 0.046 38.013 38.000 -0.054 0.000 1.375 651 I HN 0.091 nan 8.210 nan 0.000 0.467 652 N N 2.208 120.924 118.700 0.027 0.000 2.309 652 N HA -0.102 4.667 4.740 0.050 0.000 0.182 652 N C 0.825 176.350 175.510 0.025 0.000 1.018 652 N CA 1.192 54.262 53.050 0.033 0.000 0.876 652 N CB 0.080 38.581 38.487 0.023 0.000 0.972 652 N HN 0.555 nan 8.380 nan 0.000 0.434 653 N N 0.369 119.079 118.700 0.016 0.000 2.356 653 N HA 0.117 4.887 4.740 0.050 0.000 0.178 653 N C 1.556 177.074 175.510 0.013 0.000 1.075 653 N CA 0.213 53.271 53.050 0.013 0.000 0.889 653 N CB 0.491 38.983 38.487 0.009 0.000 0.999 653 N HN 0.439 nan 8.380 nan 0.000 0.464 654 I N -4.482 116.095 120.570 0.012 0.000 4.471 654 I HA 0.280 4.480 4.170 0.050 0.000 0.326 654 I C -0.823 175.301 176.117 0.012 0.000 1.300 654 I CA -0.262 61.044 61.300 0.011 0.000 1.237 654 I CB 0.390 38.395 38.000 0.008 0.000 1.195 654 I HN -0.290 nan 8.210 nan 0.000 0.427 659 K N 3.306 123.788 120.400 0.137 0.000 2.349 659 K HA 0.219 4.569 4.320 0.050 0.000 0.289 659 K C 0.936 177.574 176.600 0.062 0.000 1.064 659 K CA 0.869 57.203 56.287 0.079 0.000 0.947 659 K CB 0.926 33.501 32.500 0.125 0.000 1.007 659 K HN 0.820 nan 8.250 nan 0.000 0.478 660 T N 1.692 116.265 114.554 0.031 0.000 2.995 660 T HA -0.057 4.323 4.350 0.050 0.000 0.269 660 T C 0.931 175.642 174.700 0.019 0.000 1.091 660 T CA 1.621 63.734 62.100 0.023 0.000 1.128 660 T CB -0.244 68.631 68.868 0.012 0.000 0.891 660 T HN 0.714 nan 8.240 nan 0.000 0.492 661 T N -0.293 114.272 114.554 0.019 0.000 2.807 661 T HA 0.550 4.929 4.350 0.050 0.000 0.277 661 T C -0.321 174.391 174.700 0.021 0.000 1.006 661 T CA -0.819 61.289 62.100 0.014 0.000 1.006 661 T CB 1.288 70.160 68.868 0.007 0.000 1.274 661 T HN 0.353 nan 8.240 nan 0.000 0.569 662 N N -0.268 118.440 118.700 0.014 0.000 2.434 662 N HA 0.647 5.417 4.740 0.050 0.000 0.266 662 N C 0.142 175.663 175.510 0.019 0.000 1.223 662 N CA -0.414 52.646 53.050 0.016 0.000 0.972 662 N CB 1.104 39.593 38.487 0.003 0.000 1.207 662 N HN 1.254 nan 8.380 nan 0.000 0.525 663 G N -0.750 108.066 108.800 0.026 0.000 2.328 663 G HA2 0.256 4.246 3.960 0.050 0.000 0.295 663 G HA3 0.256 4.246 3.960 0.050 0.000 0.295 663 G C -1.581 173.345 174.900 0.043 0.000 1.413 663 G CA -1.009 44.107 45.100 0.027 0.000 0.817 663 G HN 0.497 nan 8.290 nan 0.000 0.546 664 R N 0.025 120.549 120.500 0.041 0.000 2.216 664 R HA 0.556 4.926 4.340 0.050 0.000 0.332 664 R C -0.371 175.966 176.300 0.062 0.000 1.056 664 R CA -0.107 56.027 56.100 0.056 0.000 0.901 664 R CB 0.528 30.855 30.300 0.046 0.000 1.039 664 R HN 0.359 nan 8.270 nan 0.000 0.456 665 L N 4.119 125.397 121.223 0.092 0.000 2.309 665 L HA 0.504 4.873 4.340 0.050 0.000 0.261 665 L C -1.862 175.087 176.870 0.132 0.000 1.021 665 L CA -2.255 52.649 54.840 0.106 0.000 0.823 665 L CB 2.119 44.261 42.059 0.138 0.000 1.366 665 L HN 0.457 nan 8.230 nan 0.000 0.423 666 P HA 0.005 nan 4.420 nan 0.000 0.235 666 P C 0.991 178.481 177.300 0.316 0.000 1.765 666 P CA -0.166 63.058 63.100 0.208 0.000 1.034 666 P CB 0.109 31.874 31.700 0.108 0.000 1.984 667 V N 0.940 120.986 119.914 0.220 0.000 2.317 667 V HA -0.301 3.848 4.120 0.050 0.000 0.251 667 V C 1.952 178.076 176.094 0.050 0.000 1.065 667 V CA 1.516 63.878 62.300 0.104 0.000 1.049 667 V CB -1.446 30.384 31.823 0.011 0.000 0.651 667 V HN 0.204 nan 8.190 nan 0.000 0.450 668 K N -1.216 119.265 120.400 0.136 0.000 2.504 668 K HA -0.028 4.322 4.320 0.050 0.000 0.195 668 K C 1.630 178.199 176.600 -0.051 0.000 1.036 668 K CA 1.318 57.577 56.287 -0.047 0.000 0.984 668 K CB -0.145 32.216 32.500 -0.232 0.000 0.788 668 K HN 0.694 nan 8.250 nan 0.000 0.488 669 W N 0.291 121.688 121.300 0.161 0.000 3.008 669 W HA 0.266 4.983 4.660 0.096 0.000 0.355 669 W C 0.119 176.799 176.519 0.268 0.000 1.095 669 W CA -0.431 57.061 57.345 0.246 0.000 1.738 669 W CB 0.298 29.878 29.460 0.199 0.000 1.091 669 W HN -0.033 nan 8.180 nan 0.000 0.574 670 M N 0.531 120.283 119.600 0.253 0.000 2.277 670 M HA 0.422 4.932 4.480 0.050 0.000 0.350 670 M C 0.576 176.523 176.300 -0.589 0.000 1.180 670 M CA -0.259 55.020 55.300 -0.035 0.000 1.103 670 M CB 1.447 34.005 32.600 -0.070 0.000 1.577 670 M HN -0.259 nan 8.290 nan 0.000 0.459 671 A N 4.106 126.431 122.820 -0.825 0.000 2.386 671 A HA 0.327 4.676 4.320 0.050 0.000 0.248 671 A C -1.922 175.049 177.584 -1.021 0.000 1.082 671 A CA -1.249 49.908 52.037 -1.466 0.000 0.789 671 A CB -0.346 18.253 19.000 -0.667 0.000 1.025 671 A HN 0.626 nan 8.150 nan 0.000 0.490 672 P HA -0.238 nan 4.420 nan 0.000 0.215 672 P C 1.387 178.429 177.300 -0.430 0.000 1.157 672 P CA 1.784 64.521 63.100 -0.604 0.000 0.874 672 P CB 0.073 31.622 31.700 -0.252 0.000 0.790 673 E N -0.012 120.004 120.200 -0.307 0.000 2.265 673 E HA -0.155 4.225 4.350 0.050 0.000 0.196 673 E C 1.753 178.158 176.600 -0.325 0.000 0.996 673 E CA 1.657 57.936 56.400 -0.202 0.000 0.832 673 E CB -0.960 28.660 29.700 -0.134 0.000 0.756 673 E HN 0.177 nan 8.360 nan 0.000 0.491 674 A N 1.715 124.228 122.820 -0.512 0.000 1.874 674 A HA 0.076 4.425 4.320 0.050 0.000 0.214 674 A C 2.454 179.703 177.584 -0.559 0.000 1.189 674 A CA 0.690 52.273 52.037 -0.756 0.000 0.615 674 A CB -0.608 17.828 19.000 -0.939 0.000 0.830 674 A HN 0.211 nan 8.150 nan 0.000 0.443 675 L N -1.712 119.155 121.223 -0.593 0.000 2.017 675 L HA -0.158 4.212 4.340 0.050 0.000 0.208 675 L C 2.360 178.933 176.870 -0.495 0.000 1.073 675 L CA 1.591 56.066 54.840 -0.608 0.000 0.745 675 L CB -0.426 41.020 42.059 -1.023 0.000 0.894 675 L HN 0.517 nan 8.230 nan 0.000 0.432 676 F N -1.360 118.515 119.950 -0.124 0.000 2.582 676 F HA 0.021 4.575 4.527 0.046 0.000 0.290 676 F C 1.564 177.306 175.800 -0.097 0.000 1.115 676 F CA -0.096 57.840 58.000 -0.106 0.000 1.445 676 F CB 0.082 39.025 39.000 -0.096 0.000 1.126 676 F HN -0.003 nan 8.300 nan 0.000 0.574 677 D N -0.240 120.172 120.400 0.020 0.000 2.407 677 D HA 0.125 4.795 4.640 0.050 0.000 0.208 677 D C 0.348 176.625 176.300 -0.038 0.000 1.083 677 D CA 0.064 54.060 54.000 -0.006 0.000 0.844 677 D CB 0.105 40.895 40.800 -0.017 0.000 0.967 677 D HN -0.054 nan 8.370 nan 0.000 0.506 678 R N -0.564 119.880 120.500 -0.093 0.000 3.758 678 R HA -0.132 4.238 4.340 0.050 0.000 0.299 678 R C -0.866 175.435 176.300 0.003 0.000 1.182 678 R CA 0.137 56.221 56.100 -0.027 0.000 0.809 678 R CB -2.279 28.063 30.300 0.070 0.000 1.249 678 R HN 0.085 nan 8.270 nan 0.000 0.497 679 V N 1.518 121.333 119.914 -0.165 0.000 2.370 679 V HA 0.391 4.541 4.120 0.050 0.000 0.283 679 V C -0.256 175.717 176.094 -0.201 0.000 1.023 679 V CA -0.387 61.872 62.300 -0.069 0.000 0.857 679 V CB 0.989 32.778 31.823 -0.057 0.000 0.985 679 V HN 0.060 nan 8.190 nan 0.000 0.443 680 Y N 2.818 123.104 120.300 -0.024 0.000 2.393 680 Y HA 0.750 5.329 4.550 0.049 0.000 0.341 680 Y C 0.612 176.491 175.900 -0.036 0.000 0.988 680 Y CA -0.646 57.444 58.100 -0.017 0.000 1.078 680 Y CB 2.350 40.805 38.460 -0.009 0.000 1.203 680 Y HN 0.767 nan 8.280 nan 0.000 0.453 681 T N -3.315 111.304 114.554 0.109 0.000 2.681 681 T HA 0.266 4.646 4.350 0.050 0.000 0.296 681 T C 0.352 175.066 174.700 0.022 0.000 1.157 681 T CA -0.758 61.336 62.100 -0.009 0.000 1.025 681 T CB 1.149 70.025 68.868 0.014 0.000 1.441 681 T HN 0.640 nan 8.240 nan 0.000 0.504 682 H N 0.167 119.326 119.070 0.147 0.000 2.421 682 H HA 0.001 4.586 4.556 0.049 0.000 0.298 682 H C 2.004 177.418 175.328 0.144 0.000 1.087 682 H CA 1.447 57.611 56.048 0.194 0.000 1.330 682 H CB 0.073 29.933 29.762 0.164 0.000 1.388 682 H HN 0.451 nan 8.280 nan 0.000 0.526 683 Q N 0.403 120.311 119.800 0.181 0.000 2.297 683 Q HA -0.051 4.319 4.340 0.050 0.000 0.204 683 Q C 2.366 178.470 176.000 0.174 0.000 0.962 683 Q CA 1.035 56.905 55.803 0.112 0.000 0.879 683 Q CB -0.158 28.629 28.738 0.081 0.000 0.947 683 Q HN 0.546 nan 8.270 nan 0.000 0.462 684 S N 0.024 115.830 115.700 0.177 0.000 2.436 684 S HA -0.068 4.432 4.470 0.050 0.000 0.228 684 S C 1.353 176.151 174.600 0.330 0.000 1.014 684 S CA 0.736 59.053 58.200 0.194 0.000 0.950 684 S CB 0.041 63.277 63.200 0.060 0.000 0.784 684 S HN 0.081 nan 8.310 nan 0.000 0.504 685 D N 1.667 122.281 120.400 0.358 0.000 2.144 685 D HA 0.015 4.685 4.640 0.050 0.000 0.200 685 D C 1.981 178.609 176.300 0.547 0.000 0.978 685 D CA 0.649 54.940 54.000 0.484 0.000 0.833 685 D CB -0.335 40.811 40.800 0.578 0.000 0.961 685 D HN 0.296 nan 8.370 nan 0.000 0.470 686 V N 0.742 120.819 119.914 0.272 0.000 2.407 686 V HA -0.185 3.965 4.120 0.050 0.000 0.248 686 V C 2.138 178.423 176.094 0.319 0.000 1.055 686 V CA 1.116 63.428 62.300 0.021 0.000 1.049 686 V CB -0.408 31.230 31.823 -0.308 0.000 0.662 686 V HN 0.414 nan 8.190 nan 0.000 0.455 687 W N 1.179 122.618 121.300 0.231 0.000 2.355 687 W HA -0.197 4.485 4.660 0.038 0.000 0.309 687 W C 2.478 179.266 176.519 0.448 0.000 1.206 687 W CA 2.074 59.634 57.345 0.359 0.000 1.284 687 W CB -0.568 29.058 29.460 0.276 0.000 1.145 687 W HN 0.335 nan 8.180 nan 0.000 0.502 688 S N 0.733 116.880 115.700 0.745 0.000 2.382 688 S HA -0.237 4.263 4.470 0.050 0.000 0.228 688 S C 1.573 176.499 174.600 0.543 0.000 1.027 688 S CA 1.595 60.191 58.200 0.661 0.000 0.991 688 S CB -1.075 62.458 63.200 0.555 0.000 0.823 688 S HN 0.314 nan 8.310 nan 0.000 0.469 689 F N 2.566 122.745 119.950 0.381 0.000 2.171 689 F HA -0.020 4.541 4.527 0.056 0.000 0.300 689 F C 2.239 178.167 175.800 0.214 0.000 1.090 689 F CA 1.134 59.319 58.000 0.308 0.000 1.293 689 F CB -0.814 38.422 39.000 0.394 0.000 1.013 689 F HN 0.228 nan 8.300 nan 0.000 0.486 690 G N -0.362 108.565 108.800 0.211 0.000 2.408 690 G HA2 -0.191 3.799 3.960 0.050 0.000 0.217 690 G HA3 -0.191 3.799 3.960 0.050 0.000 0.217 690 G C 1.713 176.748 174.900 0.225 0.000 1.150 690 G CA 1.093 46.121 45.100 -0.121 0.000 0.776 690 G HN 0.321 nan 8.290 nan 0.000 0.542 691 V N 0.813 121.028 119.914 0.501 0.000 2.358 691 V HA -0.110 4.040 4.120 0.050 0.000 0.246 691 V C 2.648 178.944 176.094 0.337 0.000 1.047 691 V CA 1.520 64.053 62.300 0.389 0.000 1.035 691 V CB -0.424 31.466 31.823 0.111 0.000 0.658 691 V HN 0.367 nan 8.190 nan 0.000 0.452 692 L N -0.403 120.981 121.223 0.268 0.000 2.046 692 L HA -0.170 4.200 4.340 0.050 0.000 0.208 692 L C 2.276 179.162 176.870 0.026 0.000 1.077 692 L CA 2.019 56.950 54.840 0.151 0.000 0.747 692 L CB -0.547 41.495 42.059 -0.027 0.000 0.896 692 L HN 0.216 nan 8.230 nan 0.000 0.432 693 M N -2.244 117.298 119.600 -0.097 0.000 2.108 693 M HA -0.264 4.245 4.480 0.050 0.000 0.261 693 M C 2.171 178.630 176.300 0.265 0.000 1.066 693 M CA 2.296 57.602 55.300 0.010 0.000 1.107 693 M CB -0.636 31.934 32.600 -0.049 0.000 1.356 693 M HN 0.536 nan 8.290 nan 0.000 0.406 694 W N 1.623 122.992 121.300 0.116 0.000 2.358 694 W HA -0.189 4.479 4.660 0.013 0.000 0.303 694 W C 2.021 178.612 176.519 0.120 0.000 1.208 694 W CA 1.769 59.211 57.345 0.163 0.000 1.274 694 W CB -0.140 29.440 29.460 0.199 0.000 1.138 694 W HN 0.210 nan 8.180 nan 0.000 0.515 695 E N -0.024 120.351 120.200 0.292 0.000 2.110 695 E HA -0.249 4.131 4.350 0.050 0.000 0.193 695 E C 2.112 178.686 176.600 -0.044 0.000 0.988 695 E CA 1.749 58.222 56.400 0.122 0.000 0.804 695 E CB -0.482 29.374 29.700 0.260 0.000 0.745 695 E HN 0.380 nan 8.360 nan 0.000 0.458 696 I N 0.182 120.727 120.570 -0.042 0.000 2.142 696 I HA -0.250 3.949 4.170 0.050 0.000 0.240 696 I C 1.883 177.805 176.117 -0.325 0.000 1.078 696 I CA 1.211 62.395 61.300 -0.193 0.000 1.343 696 I CB -0.183 37.651 38.000 -0.276 0.000 1.046 696 I HN 0.031 nan 8.210 nan 0.000 0.405 697 F N 0.611 120.463 119.950 -0.164 0.000 2.604 697 F HA -0.110 4.442 4.527 0.042 0.000 0.298 697 F C 2.426 178.065 175.800 -0.269 0.000 1.131 697 F CA 1.226 59.118 58.000 -0.179 0.000 1.457 697 F CB -0.559 38.359 39.000 -0.136 0.000 1.095 697 F HN 0.150 nan 8.300 nan 0.000 0.574 698 T N -2.980 111.396 114.554 -0.297 0.000 3.122 698 T HA 0.206 4.586 4.350 0.050 0.000 0.250 698 T C 0.757 175.305 174.700 -0.254 0.000 1.067 698 T CA -0.159 61.697 62.100 -0.407 0.000 0.966 698 T CB -0.538 67.817 68.868 -0.854 0.000 1.002 698 T HN 0.185 nan 8.240 nan 0.000 0.542 699 L N 0.861 121.967 121.223 -0.196 0.000 3.597 699 L HA -0.194 4.176 4.340 0.050 0.000 0.440 699 L C 1.171 177.980 176.870 -0.102 0.000 1.277 699 L CA 0.502 55.258 54.840 -0.141 0.000 0.852 699 L CB -2.131 39.853 42.059 -0.124 0.000 1.708 699 L HN 0.742 nan 8.230 nan 0.000 0.885 700 G N -1.384 107.367 108.800 -0.081 0.000 2.130 700 G HA2 -0.095 3.894 3.960 0.050 0.000 0.216 700 G HA3 -0.095 3.894 3.960 0.050 0.000 0.216 700 G C 0.544 175.444 174.900 0.000 0.000 0.999 700 G CA 0.012 45.106 45.100 -0.011 0.000 0.686 700 G HN 1.068 nan 8.290 nan 0.000 0.515 701 G N -0.179 108.567 108.800 -0.089 0.000 2.636 701 G HA2 0.488 4.477 3.960 0.050 0.000 0.246 701 G HA3 0.488 4.477 3.960 0.050 0.000 0.246 701 G C 0.281 175.306 174.900 0.209 0.000 1.216 701 G CA 0.658 45.727 45.100 -0.052 0.000 0.854 701 G HN 0.834 nan 8.290 nan 0.000 0.572 702 S N 2.180 118.049 115.700 0.282 0.000 2.438 702 S HA 0.410 4.910 4.470 0.050 0.000 0.293 702 S C -2.194 172.566 174.600 0.267 0.000 1.141 702 S CA -0.736 57.630 58.200 0.278 0.000 1.080 702 S CB 1.622 64.928 63.200 0.176 0.000 0.978 702 S HN 0.382 nan 8.310 nan 0.000 0.479 703 P HA 0.003 nan 4.420 nan 0.000 0.264 703 P C -0.909 176.093 177.300 -0.496 0.000 1.179 703 P CA 0.209 62.903 63.100 -0.677 0.000 0.763 703 P CB -0.153 31.010 31.700 -0.896 0.000 0.806 704 Y N 0.314 120.282 120.300 -0.554 0.000 2.945 704 Y HA -0.223 4.324 4.550 -0.005 0.000 0.161 704 Y C -1.161 174.648 175.900 -0.152 0.000 1.672 704 Y CA -0.432 57.483 58.100 -0.310 0.000 0.920 704 Y CB -2.720 35.562 38.460 -0.298 0.000 1.489 704 Y HN 0.552 nan 8.280 nan 0.000 0.354 705 P HA -0.251 nan 4.420 nan 0.000 0.223 705 P C 1.313 178.640 177.300 0.046 0.000 0.816 705 P CA 2.439 65.579 63.100 0.067 0.000 1.074 705 P CB 0.119 31.871 31.700 0.086 0.000 0.700 706 G N -0.784 108.035 108.800 0.031 0.000 3.939 706 G HA2 0.447 4.437 3.960 0.050 0.000 0.268 706 G HA3 0.447 4.437 3.960 0.050 0.000 0.268 706 G C -0.331 174.563 174.900 -0.011 0.000 1.172 706 G CA -0.090 45.019 45.100 0.014 0.000 1.614 706 G HN 0.171 nan 8.290 nan 0.000 0.639 707 I N 1.186 121.746 120.570 -0.017 0.000 2.448 707 I HA 0.253 4.453 4.170 0.050 0.000 0.281 707 I C -2.371 173.700 176.117 -0.076 0.000 1.027 707 I CA -2.062 59.199 61.300 -0.065 0.000 1.111 707 I CB 2.708 40.649 38.000 -0.098 0.000 1.236 707 I HN 0.055 nan 8.210 nan 0.000 0.452 708 P HA 0.138 nan 4.420 nan 0.000 0.275 708 P C 1.178 178.420 177.300 -0.096 0.000 1.270 708 P CA -0.432 62.638 63.100 -0.050 0.000 0.791 708 P CB 0.757 32.446 31.700 -0.019 0.000 1.089 709 V N 0.177 120.062 119.914 -0.049 0.000 2.239 709 V HA -0.354 3.796 4.120 0.050 0.000 0.246 709 V C 2.754 178.825 176.094 -0.038 0.000 1.037 709 V CA 3.073 65.344 62.300 -0.049 0.000 1.012 709 V CB -2.223 29.670 31.823 0.117 0.000 0.650 709 V HN 0.705 nan 8.190 nan 0.000 0.467 710 E N -0.641 119.680 120.200 0.203 0.000 2.209 710 E HA -0.304 4.076 4.350 0.050 0.000 0.196 710 E C 1.961 178.652 176.600 0.151 0.000 0.993 710 E CA 1.606 58.213 56.400 0.345 0.000 0.819 710 E CB -0.735 29.078 29.700 0.188 0.000 0.745 710 E HN 0.808 nan 8.360 nan 0.000 0.477 711 E N -0.929 119.273 120.200 0.002 0.000 2.106 711 E HA -0.087 4.293 4.350 0.050 0.000 0.192 711 E C 2.148 178.657 176.600 -0.151 0.000 0.984 711 E CA 1.045 57.407 56.400 -0.064 0.000 0.806 711 E CB -0.071 29.580 29.700 -0.082 0.000 0.750 711 E HN 0.455 nan 8.360 nan 0.000 0.458 712 L N 0.136 121.187 121.223 -0.286 0.000 2.072 712 L HA -0.103 4.267 4.340 0.050 0.000 0.205 712 L C 1.821 178.489 176.870 -0.337 0.000 1.079 712 L CA 1.507 56.069 54.840 -0.464 0.000 0.752 712 L CB -0.435 41.203 42.059 -0.701 0.000 0.906 712 L HN -0.008 nan 8.230 nan 0.000 0.436 713 F N 0.220 120.130 119.950 -0.066 0.000 2.161 713 F HA -0.221 4.351 4.527 0.074 0.000 0.300 713 F C 2.513 178.339 175.800 0.042 0.000 1.089 713 F CA 1.723 59.769 58.000 0.077 0.000 1.282 713 F CB -0.894 38.174 39.000 0.114 0.000 1.010 713 F HN 0.118 nan 8.300 nan 0.000 0.485 714 K N 1.028 121.508 120.400 0.134 0.000 1.984 714 K HA -0.089 4.261 4.320 0.050 0.000 0.209 714 K C 1.960 178.557 176.600 -0.004 0.000 1.046 714 K CA 1.398 57.705 56.287 0.033 0.000 0.934 714 K CB -0.808 31.693 32.500 0.002 0.000 0.717 714 K HN 0.223 nan 8.250 nan 0.000 0.438 715 L N 0.564 121.752 121.223 -0.059 0.000 2.013 715 L HA -0.241 4.129 4.340 0.050 0.000 0.212 715 L C 2.471 179.363 176.870 0.036 0.000 1.073 715 L CA 1.496 56.295 54.840 -0.067 0.000 0.753 715 L CB -0.649 41.264 42.059 -0.243 0.000 0.890 715 L HN 0.208 nan 8.230 nan 0.000 0.432 716 L N -0.551 120.687 121.223 0.026 0.000 2.042 716 L HA -0.217 4.153 4.340 0.050 0.000 0.210 716 L C 2.823 179.772 176.870 0.132 0.000 1.076 716 L CA 1.164 56.064 54.840 0.099 0.000 0.749 716 L CB -0.580 41.531 42.059 0.087 0.000 0.893 716 L HN 0.246 nan 8.230 nan 0.000 0.432 717 K N 0.506 120.963 120.400 0.096 0.000 2.113 717 K HA -0.197 4.152 4.320 0.050 0.000 0.208 717 K C 1.805 178.407 176.600 0.003 0.000 1.047 717 K CA 1.488 57.765 56.287 -0.017 0.000 0.928 717 K CB -0.243 32.171 32.500 -0.143 0.000 0.716 717 K HN 0.519 nan 8.250 nan 0.000 0.446 718 E N -1.002 119.212 120.200 0.022 0.000 2.435 718 E HA 0.008 4.387 4.350 0.050 0.000 0.195 718 E C 0.855 177.488 176.600 0.055 0.000 1.029 718 E CA 0.513 56.930 56.400 0.027 0.000 0.865 718 E CB 0.223 29.936 29.700 0.023 0.000 0.833 718 E HN 0.473 nan 8.360 nan 0.000 0.510 719 G N 1.740 110.591 108.800 0.085 0.000 2.154 719 G HA2 -0.244 3.746 3.960 0.050 0.000 0.186 719 G HA3 -0.244 3.746 3.960 0.050 0.000 0.186 719 G C -0.060 174.902 174.900 0.103 0.000 1.000 719 G CA -0.038 45.116 45.100 0.091 0.000 0.664 719 G HN 0.433 nan 8.290 nan 0.000 0.513 720 H N 1.391 120.478 119.070 0.029 0.000 2.871 720 H HA 0.660 5.230 4.556 0.024 0.000 0.355 720 H C 0.553 175.898 175.328 0.027 0.000 1.092 720 H CA 0.566 56.626 56.048 0.020 0.000 1.420 720 H CB 0.481 30.238 29.762 -0.009 0.000 1.400 720 H HN 0.231 nan 8.280 nan 0.000 0.604 721 R N 4.321 124.386 120.500 -0.726 0.000 2.626 721 R HA 0.211 4.581 4.340 0.050 0.000 0.274 721 R C -0.483 175.416 176.300 -0.667 0.000 1.031 721 R CA -0.916 54.863 56.100 -0.535 0.000 0.898 721 R CB 1.589 31.794 30.300 -0.160 0.000 1.222 721 R HN 0.752 nan 8.270 nan 0.000 0.455 722 M N 1.751 120.969 119.600 -0.637 0.000 2.250 722 M HA 0.045 4.555 4.480 0.050 0.000 0.325 722 M C 0.189 176.508 176.300 0.031 0.000 1.084 722 M CA 0.605 55.623 55.300 -0.469 0.000 1.161 722 M CB 0.295 32.256 32.600 -1.064 0.000 1.481 722 M HN 0.276 nan 8.290 nan 0.000 0.449 723 D N 1.933 122.391 120.400 0.098 0.000 2.358 723 D HA 0.100 4.770 4.640 0.050 0.000 0.244 723 D C -0.163 176.199 176.300 0.102 0.000 1.163 723 D CA -0.136 53.941 54.000 0.129 0.000 0.945 723 D CB 0.613 41.458 40.800 0.076 0.000 1.152 723 D HN 0.393 nan 8.370 nan 0.000 0.451 724 K N 1.276 121.384 120.400 -0.487 0.000 2.416 724 K HA 0.149 4.498 4.320 0.050 0.000 0.283 724 K C -2.328 174.122 176.600 -0.249 0.000 1.037 724 K CA -1.032 54.755 56.287 -0.833 0.000 0.995 724 K CB 0.252 31.968 32.500 -1.306 0.000 0.938 724 K HN 0.032 nan 8.250 nan 0.000 0.475 725 P HA -0.045 nan 4.420 nan 0.000 0.268 725 P C -0.189 177.043 177.300 -0.112 0.000 1.208 725 P CA -0.030 62.981 63.100 -0.149 0.000 0.777 725 P CB 0.894 32.489 31.700 -0.176 0.000 0.875 726 A N 3.058 125.827 122.820 -0.085 0.000 1.865 726 A HA -0.195 4.155 4.320 0.050 0.000 0.217 726 A C 1.044 178.614 177.584 -0.024 0.000 1.191 726 A CA 2.011 54.014 52.037 -0.057 0.000 0.623 726 A CB -1.437 17.534 19.000 -0.048 0.000 0.826 726 A HN 0.777 nan 8.150 nan 0.000 0.444 727 N N -1.197 117.520 118.700 0.028 0.000 3.250 727 N HA 0.322 5.092 4.740 0.050 0.000 0.307 727 N C -0.771 174.862 175.510 0.206 0.000 1.355 727 N CA -0.193 52.921 53.050 0.106 0.000 1.192 727 N CB -0.142 38.437 38.487 0.153 0.000 1.478 727 N HN 0.263 nan 8.380 nan 0.000 0.543 728 C N 1.094 120.432 119.300 0.063 0.000 2.609 728 C HA 0.661 5.151 4.460 0.050 0.000 0.313 728 C C 0.402 175.373 174.990 -0.032 0.000 1.175 728 C CA -0.462 58.562 59.018 0.010 0.000 1.434 728 C CB 0.651 28.304 27.740 -0.146 0.000 2.005 728 C HN 0.725 nan 8.230 nan 0.000 0.471 729 T N 2.643 117.201 114.554 0.007 0.000 2.828 729 T HA 0.196 4.576 4.350 0.050 0.000 0.290 729 T C 1.108 175.806 174.700 -0.004 0.000 1.019 729 T CA -0.229 61.857 62.100 -0.023 0.000 1.031 729 T CB 0.611 69.486 68.868 0.012 0.000 1.001 729 T HN 0.724 nan 8.240 nan 0.000 0.531 730 N N 0.529 119.233 118.700 0.007 0.000 2.166 730 N HA -0.120 4.650 4.740 0.050 0.000 0.186 730 N C 1.749 177.285 175.510 0.043 0.000 1.019 730 N CA 1.261 54.343 53.050 0.053 0.000 0.856 730 N CB -0.368 38.140 38.487 0.035 0.000 0.993 730 N HN 0.890 nan 8.380 nan 0.000 0.426 731 E N 1.002 121.211 120.200 0.014 0.000 2.058 731 E HA -0.121 4.259 4.350 0.050 0.000 0.194 731 E C 1.955 178.538 176.600 -0.029 0.000 0.997 731 E CA 0.808 57.207 56.400 -0.001 0.000 0.801 731 E CB -0.046 29.664 29.700 0.016 0.000 0.746 731 E HN 0.260 nan 8.360 nan 0.000 0.450 732 L N -0.061 121.137 121.223 -0.043 0.000 2.156 732 L HA -0.147 4.223 4.340 0.050 0.000 0.208 732 L C 2.486 179.262 176.870 -0.156 0.000 1.095 732 L CA 0.858 55.612 54.840 -0.144 0.000 0.770 732 L CB -0.380 41.487 42.059 -0.320 0.000 0.914 732 L HN 0.288 nan 8.230 nan 0.000 0.439 733 Y N -0.028 120.140 120.300 -0.221 0.000 2.263 733 Y HA -0.202 4.374 4.550 0.043 0.000 0.292 733 Y C 2.509 178.294 175.900 -0.191 0.000 1.130 733 Y CA 1.243 59.224 58.100 -0.198 0.000 1.179 733 Y CB -0.005 38.383 38.460 -0.119 0.000 0.998 733 Y HN 0.054 nan 8.280 nan 0.000 0.532 734 M N -0.431 119.042 119.600 -0.211 0.000 2.296 734 M HA -0.220 4.290 4.480 0.050 0.000 0.265 734 M C 2.319 178.446 176.300 -0.287 0.000 1.064 734 M CA 1.513 56.648 55.300 -0.275 0.000 1.109 734 M CB -1.080 31.445 32.600 -0.124 0.000 1.396 734 M HN 0.513 nan 8.290 nan 0.000 0.430 735 M N -0.528 118.932 119.600 -0.233 0.000 2.132 735 M HA -0.194 4.316 4.480 0.050 0.000 0.263 735 M C 2.101 178.192 176.300 -0.348 0.000 1.065 735 M CA 1.445 56.621 55.300 -0.206 0.000 1.122 735 M CB -0.012 32.522 32.600 -0.110 0.000 1.365 735 M HN 0.151 nan 8.290 nan 0.000 0.411 736 M N -0.308 118.998 119.600 -0.490 0.000 2.086 736 M HA -0.190 4.320 4.480 0.050 0.000 0.261 736 M C 2.100 177.653 176.300 -1.245 0.000 1.067 736 M CA 1.464 56.240 55.300 -0.874 0.000 1.116 736 M CB -0.411 31.687 32.600 -0.837 0.000 1.348 736 M HN 0.182 nan 8.290 nan 0.000 0.407 737 R N 0.564 120.506 120.500 -0.930 0.000 2.096 737 R HA -0.115 4.255 4.340 0.050 0.000 0.235 737 R C 1.530 177.593 176.300 -0.395 0.000 1.127 737 R CA 1.262 56.978 56.100 -0.640 0.000 0.968 737 R CB -1.147 28.822 30.300 -0.551 0.000 0.861 737 R HN 0.446 nan 8.270 nan 0.000 0.440 738 D N 0.140 120.342 120.400 -0.331 0.000 2.144 738 D HA -0.117 4.553 4.640 0.050 0.000 0.199 738 D C 1.853 178.064 176.300 -0.149 0.000 0.984 738 D CA 0.902 54.813 54.000 -0.148 0.000 0.834 738 D CB -0.349 40.376 40.800 -0.125 0.000 0.955 738 D HN 0.164 nan 8.370 nan 0.000 0.465 739 C N 0.244 119.341 119.300 -0.339 0.000 2.419 739 C HA -0.110 4.380 4.460 0.050 0.000 0.283 739 C C 1.431 176.295 174.990 -0.210 0.000 1.373 739 C CA -0.101 58.744 59.018 -0.288 0.000 1.781 739 C CB -0.902 26.601 27.740 -0.395 0.000 1.886 739 C HN 0.430 nan 8.230 nan 0.000 0.520 740 W N 0.300 121.364 121.300 -0.394 0.000 3.151 740 W HA 0.297 4.998 4.660 0.068 0.000 0.424 740 W C 0.859 177.297 176.519 -0.134 0.000 1.012 740 W CA -0.906 55.984 57.345 -0.757 0.000 2.018 740 W CB -1.608 27.167 29.460 -1.142 0.000 1.087 740 W HN 0.415 nan 8.180 nan 0.000 0.740 741 H N 0.803 119.959 119.070 0.144 0.000 2.928 741 H HA 0.171 4.757 4.556 0.051 0.000 0.338 741 H C 1.319 176.820 175.328 0.289 0.000 1.047 741 H CA 1.119 57.262 56.048 0.158 0.000 1.435 741 H CB 1.465 31.274 29.762 0.078 0.000 1.428 741 H HN 0.137 nan 8.280 nan 0.000 0.590 742 A N 5.181 128.158 122.820 0.262 0.000 2.024 742 A HA -0.058 4.292 4.320 0.050 0.000 0.220 742 A C 0.975 178.758 177.584 0.333 0.000 1.164 742 A CA 0.875 53.091 52.037 0.298 0.000 0.643 742 A CB -0.021 19.066 19.000 0.145 0.000 0.806 742 A HN 0.355 nan 8.150 nan 0.000 0.451 743 V N 0.804 121.032 119.914 0.523 0.000 2.348 743 V HA 0.161 4.311 4.120 0.050 0.000 0.270 743 V C -1.584 174.599 176.094 0.148 0.000 1.037 743 V CA -1.084 61.366 62.300 0.250 0.000 0.872 743 V CB 1.118 33.029 31.823 0.146 0.000 1.002 743 V HN 0.189 nan 8.190 nan 0.000 0.464 744 P HA -0.208 nan 4.420 nan 0.000 0.216 744 P C 1.848 179.166 177.300 0.030 0.000 1.157 744 P CA 1.938 65.095 63.100 0.095 0.000 0.880 744 P CB 0.129 31.869 31.700 0.067 0.000 0.791 745 S N -1.742 113.956 115.700 -0.003 0.000 2.507 745 S HA -0.132 4.368 4.470 0.050 0.000 0.235 745 S C 1.710 176.253 174.600 -0.095 0.000 0.988 745 S CA 0.781 58.960 58.200 -0.034 0.000 0.944 745 S CB -0.851 62.334 63.200 -0.025 0.000 0.762 745 S HN 0.111 nan 8.310 nan 0.000 0.526 746 Q N 0.722 120.411 119.800 -0.185 0.000 2.408 746 Q HA 0.267 4.637 4.340 0.050 0.000 0.205 746 Q C 0.415 176.265 176.000 -0.250 0.000 0.919 746 Q CA 0.206 55.801 55.803 -0.347 0.000 0.932 746 Q CB 0.035 28.241 28.738 -0.886 0.000 1.058 746 Q HN 0.638 nan 8.270 nan 0.000 0.517 747 R N 1.540 121.973 120.500 -0.113 0.000 2.641 747 R HA 0.169 4.539 4.340 0.050 0.000 0.269 747 R C -2.178 174.065 176.300 -0.096 0.000 1.074 747 R CA -1.438 54.634 56.100 -0.047 0.000 1.133 747 R CB -0.328 29.987 30.300 0.025 0.000 1.029 747 R HN -0.037 nan 8.270 nan 0.000 0.488 748 P HA 0.011 nan 4.420 nan 0.000 0.272 748 P C -0.437 176.740 177.300 -0.206 0.000 1.230 748 P CA -0.254 62.764 63.100 -0.137 0.000 0.788 748 P CB 0.578 32.197 31.700 -0.134 0.000 0.949 749 T N -2.092 112.355 114.554 -0.178 0.000 2.902 749 T HA 0.310 4.690 4.350 0.050 0.000 0.280 749 T C 0.848 175.392 174.700 -0.259 0.000 0.992 749 T CA -0.281 61.692 62.100 -0.211 0.000 1.015 749 T CB 0.086 68.897 68.868 -0.095 0.000 1.044 749 T HN 0.049 nan 8.240 nan 0.000 0.520 750 F N 0.347 120.218 119.950 -0.131 0.000 2.216 750 F HA 0.099 4.654 4.527 0.047 0.000 0.300 750 F C 2.562 178.266 175.800 -0.159 0.000 1.085 750 F CA 1.126 59.001 58.000 -0.207 0.000 1.326 750 F CB -0.434 38.429 39.000 -0.228 0.000 1.027 750 F HN 0.650 nan 8.300 nan 0.000 0.497 751 K N 0.382 120.811 120.400 0.048 0.000 2.057 751 K HA -0.221 4.128 4.320 0.050 0.000 0.207 751 K C 1.963 178.568 176.600 0.009 0.000 1.049 751 K CA 1.636 57.936 56.287 0.021 0.000 0.931 751 K CB -0.148 32.355 32.500 0.006 0.000 0.714 751 K HN 0.334 nan 8.250 nan 0.000 0.440 752 Q N 0.448 120.236 119.800 -0.020 0.000 2.079 752 Q HA -0.127 4.243 4.340 0.050 0.000 0.200 752 Q C 2.292 178.286 176.000 -0.010 0.000 0.974 752 Q CA 1.392 57.183 55.803 -0.020 0.000 0.840 752 Q CB -0.098 28.613 28.738 -0.045 0.000 0.898 752 Q HN 0.320 nan 8.270 nan 0.000 0.430 753 L N -0.008 121.193 121.223 -0.036 0.000 2.042 753 L HA -0.201 4.168 4.340 0.050 0.000 0.210 753 L C 2.383 179.288 176.870 0.058 0.000 1.076 753 L CA 0.840 55.673 54.840 -0.012 0.000 0.749 753 L CB -0.540 41.460 42.059 -0.099 0.000 0.893 753 L HN 0.097 nan 8.230 nan 0.000 0.432 754 V N -0.147 119.798 119.914 0.051 0.000 2.343 754 V HA -0.288 3.861 4.120 0.050 0.000 0.247 754 V C 2.384 178.591 176.094 0.189 0.000 1.051 754 V CA 1.888 64.257 62.300 0.115 0.000 1.036 754 V CB -0.496 31.351 31.823 0.040 0.000 0.654 754 V HN 0.468 nan 8.190 nan 0.000 0.451 755 E N -0.187 120.079 120.200 0.109 0.000 2.051 755 E HA -0.225 4.155 4.350 0.050 0.000 0.192 755 E C 2.002 178.651 176.600 0.081 0.000 0.991 755 E CA 1.488 57.943 56.400 0.091 0.000 0.799 755 E CB -0.195 29.536 29.700 0.052 0.000 0.748 755 E HN 0.596 nan 8.360 nan 0.000 0.449 756 D N 0.630 121.071 120.400 0.069 0.000 2.117 756 D HA -0.103 4.567 4.640 0.050 0.000 0.198 756 D C 2.090 178.438 176.300 0.080 0.000 0.982 756 D CA 0.742 54.776 54.000 0.057 0.000 0.828 756 D CB -0.124 40.699 40.800 0.038 0.000 0.967 756 D HN 0.136 nan 8.370 nan 0.000 0.464 757 L N 0.555 121.859 121.223 0.135 0.000 2.093 757 L HA -0.171 4.199 4.340 0.050 0.000 0.208 757 L C 2.151 179.066 176.870 0.075 0.000 1.085 757 L CA 1.037 55.978 54.840 0.169 0.000 0.755 757 L CB -0.252 41.998 42.059 0.318 0.000 0.904 757 L HN -0.045 nan 8.230 nan 0.000 0.435 758 D N 0.163 120.611 120.400 0.079 0.000 2.097 758 D HA -0.252 4.417 4.640 0.050 0.000 0.195 758 D C 2.313 178.569 176.300 -0.074 0.000 0.989 758 D CA 1.279 55.210 54.000 -0.114 0.000 0.827 758 D CB 0.046 40.864 40.800 0.030 0.000 0.966 758 D HN 0.049 nan 8.370 nan 0.000 0.456 759 R N -0.007 120.491 120.500 -0.004 0.000 2.091 759 R HA -0.110 4.259 4.340 0.050 0.000 0.238 759 R C 2.444 178.747 176.300 0.004 0.000 1.136 759 R CA 1.406 57.507 56.100 0.002 0.000 0.959 759 R CB -0.367 29.944 30.300 0.018 0.000 0.856 759 R HN 0.298 nan 8.270 nan 0.000 0.437 760 I N 0.776 121.357 120.570 0.019 0.000 2.226 760 I HA -0.300 3.900 4.170 0.050 0.000 0.245 760 I C 2.312 178.448 176.117 0.031 0.000 1.100 760 I CA 1.093 62.420 61.300 0.045 0.000 1.374 760 I CB -0.210 37.834 38.000 0.073 0.000 1.057 760 I HN 0.257 nan 8.210 nan 0.000 0.413 761 L N 0.052 121.258 121.223 -0.029 0.000 2.017 761 L HA -0.220 4.150 4.340 0.050 0.000 0.208 761 L C 2.672 179.515 176.870 -0.045 0.000 1.073 761 L CA 1.706 56.508 54.840 -0.063 0.000 0.745 761 L CB -0.822 41.121 42.059 -0.193 0.000 0.894 761 L HN 0.261 nan 8.230 nan 0.000 0.432 762 T N 0.291 114.809 114.554 -0.059 0.000 2.737 762 T HA -0.200 4.180 4.350 0.050 0.000 0.269 762 T C 1.890 176.586 174.700 -0.008 0.000 1.040 762 T CA 1.311 63.388 62.100 -0.038 0.000 1.142 762 T CB -0.216 68.631 68.868 -0.036 0.000 0.861 762 T HN 0.217 nan 8.240 nan 0.000 0.456 763 L N 0.325 121.553 121.223 0.008 0.000 2.179 763 L HA -0.022 4.348 4.340 0.050 0.000 0.208 763 L C 2.825 179.718 176.870 0.038 0.000 1.096 763 L CA 0.933 55.786 54.840 0.022 0.000 0.779 763 L CB -0.766 41.310 42.059 0.028 0.000 0.922 763 L HN 0.242 nan 8.230 nan 0.000 0.443 764 T N -0.814 113.776 114.554 0.059 0.000 2.904 764 T HA -0.055 4.325 4.350 0.050 0.000 0.267 764 T C 1.118 175.853 174.700 0.059 0.000 1.059 764 T CA 0.762 62.919 62.100 0.094 0.000 1.137 764 T CB -0.084 68.879 68.868 0.158 0.000 0.879 764 T HN 0.291 nan 8.240 nan 0.000 0.467 765 T N 0.000 114.572 114.554 0.030 0.000 3.816 765 T HA 0.000 4.380 4.350 0.050 0.000 0.228 765 T CA 0.000 62.109 62.100 0.015 0.000 1.349 765 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 765 T HN 0.000 nan 8.240 nan 0.000 0.658