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 1agw_1_B DATA FIRST_RESID 461 DATA SEQUENCE SEYELPEDPR WELPRDRLVL GKPLGEGAFG QVVLAEAIGL XXXXPNRVTK DATA SEQUENCE VAVKMLKSDA TEKDLSDLIS EMEMMKMIGK HKNIINLLGA CTQDGPLYVI DATA SEQUENCE VEYASKGNLR EYLQARRXXX XXXXXXXXXX XXXQLSSKDL VSCAYQVARG DATA SEQUENCE MEYLASKKCI HRDLAARNVL VTEDNVMKIA DFGLAXXXXX XDYYKKXXXG DATA SEQUENCE RLPVKWMAPE ALFDRIYTHQ SDVWSFGVLL WEIFTLGGSP YPGVPVEELF DATA SEQUENCE KLLKEGHRMD KPSNCTNELY MMMRDCWHAV PSQRPTFKQL VEDLDRIVAL DATA SEQUENCE T 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 461 S HA 0.000 nan 4.470 nan 0.000 0.327 461 S C 0.000 174.565 174.600 -0.059 0.000 1.055 461 S CA 0.000 58.185 58.200 -0.024 0.000 1.107 461 S CB 0.000 63.179 63.200 -0.034 0.000 0.593 462 E N 0.376 120.528 120.200 -0.079 0.000 2.051 462 E HA -0.008 4.342 4.350 0.001 0.000 0.192 462 E C 1.548 177.932 176.600 -0.360 0.000 0.991 462 E CA 1.792 58.056 56.400 -0.227 0.000 0.799 462 E CB -0.794 28.755 29.700 -0.252 0.000 0.748 462 E HN 0.832 nan 8.360 nan 0.000 0.449 463 Y N 0.302 120.590 120.300 -0.019 0.000 2.524 463 Y HA 0.260 4.810 4.550 0.001 0.000 0.270 463 Y C 0.732 176.619 175.900 -0.022 0.000 1.094 463 Y CA 0.691 58.780 58.100 -0.019 0.000 1.276 463 Y CB 1.030 39.480 38.460 -0.015 0.000 1.130 463 Y HN 0.485 nan 8.280 nan 0.000 0.536 464 E N -0.392 119.869 120.200 0.102 0.000 2.378 464 E HA 0.407 4.757 4.350 0.001 0.000 0.283 464 E C -1.681 174.932 176.600 0.021 0.000 0.979 464 E CA -0.645 55.785 56.400 0.050 0.000 0.795 464 E CB 1.258 30.993 29.700 0.058 0.000 1.221 464 E HN -0.049 nan 8.360 nan 0.000 0.428 465 L N 1.349 122.574 121.223 0.002 0.000 2.375 465 L HA 0.551 4.892 4.340 0.001 0.000 0.268 465 L C -2.088 174.785 176.870 0.005 0.000 1.058 465 L CA -2.261 52.576 54.840 -0.004 0.000 0.803 465 L CB 0.456 42.503 42.059 -0.020 0.000 1.212 465 L HN 0.414 nan 8.230 nan 0.000 0.451 466 P HA 0.090 nan 4.420 nan 0.000 0.269 466 P C -0.847 176.465 177.300 0.022 0.000 1.215 466 P CA -0.175 62.934 63.100 0.015 0.000 0.780 466 P CB 0.650 32.359 31.700 0.015 0.000 0.898 467 E N 1.202 121.418 120.200 0.027 0.000 2.242 467 E HA 0.277 4.627 4.350 0.001 0.000 0.275 467 E C -0.924 175.708 176.600 0.053 0.000 1.002 467 E CA -0.419 56.003 56.400 0.036 0.000 0.841 467 E CB 0.625 30.342 29.700 0.029 0.000 1.109 467 E HN 0.243 nan 8.360 nan 0.000 0.394 468 D N 4.331 124.777 120.400 0.076 0.000 2.411 468 D HA 0.219 4.860 4.640 0.001 0.000 0.239 468 D C -2.224 174.143 176.300 0.112 0.000 1.307 468 D CA -1.796 52.270 54.000 0.109 0.000 0.930 468 D CB 1.353 42.254 40.800 0.168 0.000 1.395 468 D HN 0.192 nan 8.370 nan 0.000 0.536 469 P HA -0.143 nan 4.420 nan 0.000 0.217 469 P C 1.194 178.491 177.300 -0.004 0.000 1.148 469 P CA 1.073 64.191 63.100 0.030 0.000 0.834 469 P CB 0.296 32.002 31.700 0.010 0.000 0.783 470 R N -2.315 118.164 120.500 -0.035 0.000 2.127 470 R HA -0.123 4.218 4.340 0.001 0.000 0.238 470 R C 1.621 177.701 176.300 -0.366 0.000 1.134 470 R CA 1.538 57.507 56.100 -0.220 0.000 0.975 470 R CB -0.645 29.486 30.300 -0.281 0.000 0.865 470 R HN 0.373 nan 8.270 nan 0.000 0.447 471 W N 0.199 121.509 121.300 0.017 0.000 2.975 471 W HA 0.191 4.852 4.660 0.001 0.000 0.316 471 W C 0.181 176.712 176.519 0.020 0.000 1.131 471 W CA -0.835 56.522 57.345 0.020 0.000 1.624 471 W CB 0.524 29.997 29.460 0.021 0.000 1.038 471 W HN -0.129 nan 8.180 nan 0.000 0.571 472 E N 1.812 122.136 120.200 0.206 0.000 2.415 472 E HA 0.206 4.556 4.350 0.001 0.000 0.263 472 E C -0.997 175.666 176.600 0.105 0.000 0.995 472 E CA 0.186 56.668 56.400 0.137 0.000 0.915 472 E CB 0.447 30.200 29.700 0.088 0.000 0.951 472 E HN -0.057 nan 8.360 nan 0.000 0.449 473 L N 6.668 127.954 121.223 0.106 0.000 2.362 473 L HA 0.539 4.880 4.340 0.001 0.000 0.275 473 L C -2.494 174.420 176.870 0.073 0.000 0.998 473 L CA -2.143 52.750 54.840 0.087 0.000 0.820 473 L CB 1.958 44.079 42.059 0.104 0.000 1.270 473 L HN 0.492 nan 8.230 nan 0.000 0.415 474 P HA 0.236 nan 4.420 nan 0.000 0.267 474 P C 0.011 177.347 177.300 0.060 0.000 1.205 474 P CA -0.082 63.046 63.100 0.047 0.000 0.765 474 P CB 0.629 32.349 31.700 0.034 0.000 0.828 475 R N 2.317 122.857 120.500 0.066 0.000 2.139 475 R HA -0.196 4.144 4.340 0.001 0.000 0.243 475 R C 1.272 177.614 176.300 0.071 0.000 1.145 475 R CA 1.945 58.101 56.100 0.092 0.000 0.976 475 R CB -0.537 29.817 30.300 0.090 0.000 0.866 475 R HN 0.633 nan 8.270 nan 0.000 0.449 476 D N -0.009 120.420 120.400 0.047 0.000 2.310 476 D HA -0.145 4.496 4.640 0.001 0.000 0.212 476 D C 1.054 177.371 176.300 0.027 0.000 0.965 476 D CA 0.861 54.881 54.000 0.034 0.000 0.879 476 D CB -0.199 40.615 40.800 0.025 0.000 0.921 476 D HN 0.148 nan 8.370 nan 0.000 0.510 477 R N -0.717 119.802 120.500 0.032 0.000 2.391 477 R HA 0.327 4.668 4.340 0.001 0.000 0.249 477 R C -0.398 175.915 176.300 0.022 0.000 0.957 477 R CA -0.294 55.821 56.100 0.025 0.000 1.093 477 R CB 0.121 30.438 30.300 0.028 0.000 1.156 477 R HN 0.144 nan 8.270 nan 0.000 0.526 478 L N 0.041 121.278 121.223 0.022 0.000 2.438 478 L HA 0.367 4.707 4.340 0.001 0.000 0.270 478 L C -1.211 175.648 176.870 -0.018 0.000 0.972 478 L CA -0.745 54.096 54.840 0.002 0.000 0.831 478 L CB 2.325 44.394 42.059 0.017 0.000 1.273 478 L HN -0.270 nan 8.230 nan 0.000 0.405 479 V N 6.386 126.275 119.914 -0.041 0.000 2.304 479 V HA 0.366 4.486 4.120 0.001 0.000 0.278 479 V C 0.231 176.275 176.094 -0.084 0.000 1.018 479 V CA -0.595 61.676 62.300 -0.049 0.000 0.814 479 V CB 1.201 33.001 31.823 -0.037 0.000 1.021 479 V HN 0.620 nan 8.190 nan 0.000 0.440 480 L N 4.318 125.478 121.223 -0.105 0.000 2.485 480 L HA 0.490 4.831 4.340 0.001 0.000 0.275 480 L C 1.121 177.928 176.870 -0.105 0.000 1.207 480 L CA 0.750 55.505 54.840 -0.141 0.000 0.855 480 L CB 0.330 42.286 42.059 -0.173 0.000 1.114 480 L HN 0.751 nan 8.230 nan 0.000 0.485 481 G N 0.521 109.252 108.800 -0.116 0.000 3.195 481 G HA2 0.528 4.488 3.960 0.001 0.000 0.217 481 G HA3 0.528 4.488 3.960 0.001 0.000 0.217 481 G C -0.647 174.203 174.900 -0.085 0.000 1.166 481 G CA -0.212 44.832 45.100 -0.094 0.000 0.812 481 G HN 0.564 nan 8.290 nan 0.000 0.617 482 K N 1.762 122.117 120.400 -0.076 0.000 2.504 482 K HA 0.368 4.689 4.320 0.001 0.000 0.278 482 K C -2.080 174.488 176.600 -0.054 0.000 1.025 482 K CA -0.481 55.774 56.287 -0.055 0.000 1.093 482 K CB -0.974 31.500 32.500 -0.044 0.000 0.873 482 K HN 0.475 nan 8.250 nan 0.000 0.483 483 P HA 0.129 nan 4.420 nan 0.000 0.271 483 P C 0.153 177.448 177.300 -0.008 0.000 1.220 483 P CA -0.168 62.915 63.100 -0.028 0.000 0.768 483 P CB 0.762 32.450 31.700 -0.019 0.000 0.848 484 L N 1.978 123.201 121.223 0.000 0.000 2.168 484 L HA 0.262 4.602 4.340 0.001 0.000 0.203 484 L C 1.454 178.342 176.870 0.030 0.000 1.078 484 L CA 1.210 56.071 54.840 0.036 0.000 0.780 484 L CB -0.350 41.751 42.059 0.069 0.000 0.939 484 L HN 0.562 nan 8.230 nan 0.000 0.451 485 G N -1.431 107.378 108.800 0.015 0.000 2.550 485 G HA2 0.610 4.570 3.960 0.001 0.000 0.293 485 G HA3 0.610 4.570 3.960 0.001 0.000 0.293 485 G C -1.784 173.118 174.900 0.002 0.000 1.402 485 G CA 0.281 45.387 45.100 0.011 0.000 0.784 485 G HN 0.023 nan 8.290 nan 0.000 0.482 486 E N -2.167 118.033 120.200 0.001 0.000 2.447 486 E HA 0.930 5.281 4.350 0.001 0.000 0.279 486 E C -0.003 176.595 176.600 -0.003 0.000 1.053 486 E CA -0.083 56.316 56.400 -0.002 0.000 0.840 486 E CB 1.377 31.076 29.700 -0.001 0.000 1.409 486 E HN 2.368 nan 8.360 nan 0.000 0.461 487 G N -1.547 107.250 108.800 -0.005 0.000 2.490 487 G HA2 0.725 4.685 3.960 0.001 0.000 0.308 487 G HA3 0.725 4.685 3.960 0.001 0.000 0.308 487 G C -0.674 174.222 174.900 -0.007 0.000 1.286 487 G CA 0.419 45.516 45.100 -0.006 0.000 0.825 487 G HN 1.691 nan 8.290 nan 0.000 0.479 488 A N -0.857 121.959 122.820 -0.008 0.000 2.505 488 A HA 0.559 4.880 4.320 0.001 0.000 0.271 488 A C 1.232 178.808 177.584 -0.013 0.000 1.112 488 A CA 1.397 53.429 52.037 -0.009 0.000 0.781 488 A CB -1.903 17.092 19.000 -0.008 0.000 1.059 488 A HN 2.584 nan 8.150 nan 0.000 0.508 489 F N 0.741 120.684 119.950 -0.011 0.000 3.079 489 F HA 0.061 4.588 4.527 0.001 0.000 0.274 489 F C 0.867 176.659 175.800 -0.014 0.000 0.940 489 F CA 1.031 59.023 58.000 -0.013 0.000 0.932 489 F CB -1.546 37.444 39.000 -0.017 0.000 0.891 489 F HN 1.939 nan 8.300 nan 0.000 0.722 490 G N -0.947 107.846 108.800 -0.012 0.000 2.746 490 G HA2 0.644 4.605 3.960 0.001 0.000 0.297 490 G HA3 0.644 4.605 3.960 0.001 0.000 0.297 490 G C -1.336 173.559 174.900 -0.008 0.000 1.426 490 G CA 0.107 45.200 45.100 -0.012 0.000 0.989 490 G HN 1.350 nan 8.290 nan 0.000 0.520 491 Q N 0.299 120.096 119.800 -0.005 0.000 2.416 491 Q HA 0.687 5.027 4.340 0.001 0.000 0.281 491 Q C -1.822 174.170 176.000 -0.013 0.000 1.067 491 Q CA -0.763 55.036 55.803 -0.007 0.000 0.809 491 Q CB 3.110 31.847 28.738 -0.002 0.000 1.418 491 Q HN 0.449 nan 8.270 nan 0.000 0.411 492 V N 3.151 123.055 119.914 -0.017 0.000 2.525 492 V HA 0.534 4.654 4.120 0.001 0.000 0.299 492 V C -0.498 175.577 176.094 -0.032 0.000 1.034 492 V CA -0.674 61.613 62.300 -0.022 0.000 0.863 492 V CB 1.552 33.372 31.823 -0.006 0.000 0.999 492 V HN 0.594 nan 8.190 nan 0.000 0.423 493 V N 4.014 123.890 119.914 -0.063 0.000 2.769 493 V HA 0.783 4.903 4.120 0.001 0.000 0.312 493 V C -0.677 175.349 176.094 -0.113 0.000 1.061 493 V CA -1.007 61.243 62.300 -0.083 0.000 0.931 493 V CB 1.930 33.689 31.823 -0.107 0.000 1.010 493 V HN 0.711 nan 8.190 nan 0.000 0.433 494 L N 4.243 125.384 121.223 -0.136 0.000 2.426 494 L HA 0.841 5.181 4.340 0.001 0.000 0.271 494 L C 0.292 177.035 176.870 -0.211 0.000 1.169 494 L CA 1.247 55.944 54.840 -0.238 0.000 0.836 494 L CB 0.582 42.455 42.059 -0.309 0.000 1.112 494 L HN 1.350 nan 8.230 nan 0.000 0.465 495 A N 3.821 126.507 122.820 -0.224 0.000 2.567 495 A HA 0.749 5.070 4.320 0.001 0.000 0.289 495 A C -1.282 176.214 177.584 -0.147 0.000 1.177 495 A CA -0.614 51.322 52.037 -0.168 0.000 0.694 495 A CB 1.080 19.986 19.000 -0.156 0.000 1.292 495 A HN 0.662 nan 8.150 nan 0.000 0.425 496 E N -0.233 119.907 120.200 -0.100 0.000 2.279 496 E HA 0.574 4.925 4.350 0.001 0.000 0.252 496 E C -0.548 176.027 176.600 -0.041 0.000 0.894 496 E CA -0.360 55.998 56.400 -0.069 0.000 0.785 496 E CB 1.628 31.293 29.700 -0.059 0.000 1.237 496 E HN 0.987 nan 8.360 nan 0.000 0.418 497 A N 3.771 126.576 122.820 -0.025 0.000 2.304 497 A HA 0.655 4.975 4.320 0.001 0.000 0.301 497 A C -0.679 176.907 177.584 0.005 0.000 1.132 497 A CA -0.456 51.579 52.037 -0.003 0.000 0.819 497 A CB 0.442 19.450 19.000 0.014 0.000 1.094 497 A HN 0.546 nan 8.150 nan 0.000 0.492 498 I N 0.860 121.437 120.570 0.010 0.000 2.406 498 I HA 0.557 4.727 4.170 0.001 0.000 0.290 498 I C 1.004 177.130 176.117 0.015 0.000 0.999 498 I CA 0.529 61.835 61.300 0.010 0.000 1.124 498 I CB 1.687 39.691 38.000 0.007 0.000 1.289 498 I HN 1.087 nan 8.210 nan 0.000 0.441 499 G N 5.539 114.346 108.800 0.013 0.000 2.273 499 G HA2 -0.229 3.731 3.960 0.001 0.000 0.280 499 G HA3 -0.229 3.731 3.960 0.001 0.000 0.280 499 G C 0.389 175.299 174.900 0.016 0.000 1.047 499 G CA -0.173 44.934 45.100 0.011 0.000 0.869 499 G HN 0.546 nan 8.290 nan 0.000 0.502 506 N N -0.017 118.685 118.700 0.003 0.000 2.113 506 N HA 0.403 5.143 4.740 0.001 0.000 0.223 506 N C 0.988 176.501 175.510 0.004 0.000 1.310 506 N CA 0.547 53.599 53.050 0.003 0.000 0.896 506 N CB 0.478 38.966 38.487 0.002 0.000 1.097 506 N HN 0.582 nan 8.380 nan 0.000 0.507 507 R N 0.903 121.406 120.500 0.005 0.000 2.390 507 R HA 0.722 5.062 4.340 0.001 0.000 0.291 507 R C 0.709 177.013 176.300 0.007 0.000 1.070 507 R CA 0.127 56.230 56.100 0.006 0.000 1.014 507 R CB -0.555 29.749 30.300 0.007 0.000 1.007 507 R HN 1.051 nan 8.270 nan 0.000 0.466 508 V N -0.448 119.469 119.914 0.005 0.000 2.686 508 V HA 0.802 4.923 4.120 0.001 0.000 0.295 508 V C -0.050 176.049 176.094 0.007 0.000 1.057 508 V CA -0.354 61.948 62.300 0.003 0.000 1.012 508 V CB 1.809 33.629 31.823 -0.004 0.000 1.006 508 V HN 0.830 nan 8.190 nan 0.000 0.477 509 T N 3.666 118.223 114.554 0.007 0.000 2.881 509 T HA 0.416 4.767 4.350 0.001 0.000 0.291 509 T C -0.434 174.267 174.700 0.001 0.000 0.990 509 T CA -0.572 61.538 62.100 0.016 0.000 0.976 509 T CB 1.268 70.153 68.868 0.028 0.000 0.970 509 T HN 0.922 nan 8.240 nan 0.000 0.438 510 K N 3.324 123.726 120.400 0.002 0.000 2.383 510 K HA 0.435 4.755 4.320 0.001 0.000 0.286 510 K C -0.060 176.522 176.600 -0.029 0.000 1.051 510 K CA -0.269 55.982 56.287 -0.060 0.000 0.974 510 K CB -0.073 32.394 32.500 -0.056 0.000 0.968 510 K HN 0.536 nan 8.250 nan 0.000 0.475 511 V N 0.333 120.192 119.914 -0.092 0.000 3.156 511 V HA 0.921 5.041 4.120 0.001 0.000 0.311 511 V C -0.936 175.115 176.094 -0.072 0.000 1.208 511 V CA -1.133 61.159 62.300 -0.013 0.000 1.063 511 V CB 1.647 33.476 31.823 0.010 0.000 1.098 511 V HN 0.716 nan 8.190 nan 0.000 0.452 512 A N 0.558 123.390 122.820 0.020 0.000 2.318 512 A HA 0.857 5.177 4.320 0.001 0.000 0.324 512 A C -0.786 176.783 177.584 -0.025 0.000 1.170 512 A CA -0.654 51.387 52.037 0.007 0.000 0.810 512 A CB 1.480 20.538 19.000 0.098 0.000 1.198 512 A HN 1.376 nan 8.150 nan 0.000 0.484 513 V N 3.675 123.548 119.914 -0.068 0.000 2.350 513 V HA 0.280 4.400 4.120 0.001 0.000 0.285 513 V C -0.096 175.960 176.094 -0.064 0.000 1.014 513 V CA -0.647 61.602 62.300 -0.086 0.000 0.831 513 V CB 1.258 32.961 31.823 -0.201 0.000 1.000 513 V HN 0.907 nan 8.190 nan 0.000 0.433 514 K N 6.650 127.035 120.400 -0.024 0.000 2.174 514 K HA 0.830 5.150 4.320 0.001 0.000 0.275 514 K C -0.265 176.359 176.600 0.041 0.000 1.015 514 K CA -0.308 55.972 56.287 -0.011 0.000 0.933 514 K CB 1.403 33.885 32.500 -0.030 0.000 1.025 514 K HN 0.814 nan 8.250 nan 0.000 0.463 515 M N 0.062 119.691 119.600 0.048 0.000 3.008 515 M HA 0.436 4.916 4.480 0.001 0.000 0.271 515 M C -1.568 174.763 176.300 0.051 0.000 1.265 515 M CA -1.118 54.248 55.300 0.110 0.000 0.817 515 M CB 0.945 33.678 32.600 0.222 0.000 1.638 515 M HN 0.296 nan 8.290 nan 0.000 0.479 516 L N 1.225 122.478 121.223 0.049 0.000 2.416 516 L HA 0.584 4.924 4.340 0.001 0.000 0.262 516 L C -0.038 176.844 176.870 0.021 0.000 1.093 516 L CA -0.916 53.933 54.840 0.016 0.000 0.801 516 L CB 1.165 43.222 42.059 -0.003 0.000 1.191 516 L HN 0.643 nan 8.230 nan 0.000 0.459 517 K N -0.294 120.110 120.400 0.006 0.000 2.095 517 K HA 0.217 4.538 4.320 0.001 0.000 0.252 517 K C 0.973 177.573 176.600 0.001 0.000 0.977 517 K CA -0.337 55.953 56.287 0.006 0.000 0.900 517 K CB 1.522 34.022 32.500 0.000 0.000 1.060 517 K HN 0.668 nan 8.250 nan 0.000 0.449 518 S N 0.120 115.822 115.700 0.003 0.000 2.465 518 S HA -0.165 4.305 4.470 0.001 0.000 0.241 518 S C 0.892 175.487 174.600 -0.009 0.000 1.000 518 S CA 1.592 59.791 58.200 -0.002 0.000 0.964 518 S CB -0.466 62.734 63.200 0.001 0.000 0.763 518 S HN 0.738 nan 8.310 nan 0.000 0.512 519 D N 1.420 121.815 120.400 -0.009 0.000 2.340 519 D HA 0.457 5.098 4.640 0.001 0.000 0.217 519 D C 0.578 176.868 176.300 -0.017 0.000 1.081 519 D CA 0.078 54.071 54.000 -0.012 0.000 0.842 519 D CB -0.272 40.522 40.800 -0.009 0.000 0.934 519 D HN 0.496 nan 8.370 nan 0.000 0.511 520 A N 0.576 123.385 122.820 -0.018 0.000 2.406 520 A HA 0.522 4.842 4.320 0.001 0.000 0.243 520 A C 0.842 178.408 177.584 -0.030 0.000 1.082 520 A CA 0.061 52.084 52.037 -0.023 0.000 0.786 520 A CB 0.128 19.113 19.000 -0.024 0.000 1.029 520 A HN 0.344 nan 8.150 nan 0.000 0.495 521 T N -1.900 112.634 114.554 -0.033 0.000 2.938 521 T HA 0.452 4.802 4.350 0.001 0.000 0.285 521 T C 0.726 175.400 174.700 -0.044 0.000 1.028 521 T CA 0.058 62.135 62.100 -0.038 0.000 1.005 521 T CB 1.283 70.132 68.868 -0.033 0.000 1.157 521 T HN 0.655 nan 8.240 nan 0.000 0.550 522 E N -0.141 120.029 120.200 -0.049 0.000 2.268 522 E HA -0.116 4.235 4.350 0.001 0.000 0.195 522 E C 1.976 178.549 176.600 -0.044 0.000 0.995 522 E CA 0.640 57.008 56.400 -0.053 0.000 0.836 522 E CB 0.019 29.683 29.700 -0.059 0.000 0.763 522 E HN 0.570 nan 8.360 nan 0.000 0.491 523 K N 0.807 121.183 120.400 -0.039 0.000 2.097 523 K HA -0.165 4.155 4.320 0.001 0.000 0.205 523 K C 1.133 177.710 176.600 -0.038 0.000 1.050 523 K CA 1.406 57.672 56.287 -0.036 0.000 0.938 523 K CB 0.000 32.481 32.500 -0.032 0.000 0.718 523 K HN 0.157 nan 8.250 nan 0.000 0.442 524 D N 1.229 121.606 120.400 -0.038 0.000 2.117 524 D HA -0.169 4.472 4.640 0.001 0.000 0.198 524 D C 1.970 178.245 176.300 -0.042 0.000 0.982 524 D CA 0.696 54.673 54.000 -0.038 0.000 0.828 524 D CB -0.113 40.667 40.800 -0.033 0.000 0.967 524 D HN 0.146 nan 8.370 nan 0.000 0.464 525 L N 1.008 122.205 121.223 -0.044 0.000 2.012 525 L HA -0.167 4.174 4.340 0.001 0.000 0.210 525 L C 2.342 179.184 176.870 -0.048 0.000 1.073 525 L CA 1.754 56.566 54.840 -0.047 0.000 0.748 525 L CB -0.992 41.035 42.059 -0.053 0.000 0.891 525 L HN -0.095 nan 8.230 nan 0.000 0.431 526 S N -0.899 114.774 115.700 -0.046 0.000 2.383 526 S HA -0.219 4.251 4.470 0.001 0.000 0.229 526 S C 1.704 176.274 174.600 -0.050 0.000 1.030 526 S CA 1.696 59.870 58.200 -0.044 0.000 1.002 526 S CB -0.519 62.658 63.200 -0.039 0.000 0.829 526 S HN 0.630 nan 8.310 nan 0.000 0.467 527 D N 0.765 121.134 120.400 -0.052 0.000 2.149 527 D HA -0.017 4.623 4.640 0.001 0.000 0.201 527 D C 1.821 178.079 176.300 -0.071 0.000 0.972 527 D CA 0.645 54.609 54.000 -0.061 0.000 0.835 527 D CB -0.480 40.285 40.800 -0.058 0.000 0.966 527 D HN 0.363 nan 8.370 nan 0.000 0.476 528 L N 0.734 121.919 121.223 -0.064 0.000 2.109 528 L HA 0.001 4.342 4.340 0.001 0.000 0.207 528 L C 2.018 178.842 176.870 -0.076 0.000 1.086 528 L CA 1.183 55.981 54.840 -0.069 0.000 0.760 528 L CB -0.421 41.608 42.059 -0.051 0.000 0.910 528 L HN -0.018 nan 8.230 nan 0.000 0.437 529 I N -0.752 119.779 120.570 -0.066 0.000 2.226 529 I HA -0.285 3.885 4.170 0.001 0.000 0.245 529 I C 2.486 178.559 176.117 -0.074 0.000 1.100 529 I CA 1.388 62.649 61.300 -0.065 0.000 1.374 529 I CB -0.573 37.396 38.000 -0.051 0.000 1.057 529 I HN 0.387 nan 8.210 nan 0.000 0.413 530 S N 0.258 115.916 115.700 -0.070 0.000 2.399 530 S HA -0.265 4.205 4.470 0.001 0.000 0.231 530 S C 1.857 176.400 174.600 -0.095 0.000 1.022 530 S CA 1.477 59.634 58.200 -0.071 0.000 0.983 530 S CB -0.526 62.636 63.200 -0.064 0.000 0.803 530 S HN 0.557 nan 8.310 nan 0.000 0.480 531 E N 1.213 121.344 120.200 -0.116 0.000 2.072 531 E HA -0.165 4.185 4.350 0.001 0.000 0.191 531 E C 2.149 178.643 176.600 -0.176 0.000 0.985 531 E CA 1.146 57.450 56.400 -0.160 0.000 0.801 531 E CB -0.275 29.318 29.700 -0.179 0.000 0.750 531 E HN 0.681 nan 8.360 nan 0.000 0.452 532 M N 0.582 120.086 119.600 -0.160 0.000 2.117 532 M HA -0.177 4.303 4.480 0.001 0.000 0.262 532 M C 1.690 177.872 176.300 -0.196 0.000 1.065 532 M CA 1.611 56.795 55.300 -0.193 0.000 1.114 532 M CB 0.030 32.530 32.600 -0.167 0.000 1.361 532 M HN -0.004 nan 8.290 nan 0.000 0.408 533 E N 0.337 120.456 120.200 -0.134 0.000 2.072 533 E HA -0.221 4.130 4.350 0.001 0.000 0.191 533 E C 1.884 178.442 176.600 -0.070 0.000 0.985 533 E CA 1.572 57.915 56.400 -0.095 0.000 0.801 533 E CB -0.574 29.091 29.700 -0.057 0.000 0.750 533 E HN 0.584 nan 8.360 nan 0.000 0.452 534 M N 0.198 119.755 119.600 -0.072 0.000 2.086 534 M HA -0.110 4.370 4.480 0.001 0.000 0.261 534 M C 2.191 178.494 176.300 0.005 0.000 1.067 534 M CA 1.413 56.693 55.300 -0.033 0.000 1.116 534 M CB -0.173 32.394 32.600 -0.056 0.000 1.348 534 M HN 0.010 nan 8.290 nan 0.000 0.407 535 M N -0.584 118.986 119.600 -0.048 0.000 2.149 535 M HA -0.273 4.207 4.480 0.001 0.000 0.261 535 M C 2.034 178.334 176.300 -0.000 0.000 1.064 535 M CA 1.757 57.068 55.300 0.018 0.000 1.102 535 M CB -0.539 31.993 32.600 -0.112 0.000 1.369 535 M HN 0.229 nan 8.290 nan 0.000 0.408 536 K N -0.178 120.162 120.400 -0.101 0.000 2.026 536 K HA -0.110 4.211 4.320 0.001 0.000 0.208 536 K C 2.019 178.671 176.600 0.088 0.000 1.048 536 K CA 1.208 57.471 56.287 -0.040 0.000 0.929 536 K CB -0.101 32.356 32.500 -0.073 0.000 0.713 536 K HN 0.281 nan 8.250 nan 0.000 0.439 537 M N 0.487 120.123 119.600 0.061 0.000 2.117 537 M HA -0.119 4.362 4.480 0.001 0.000 0.262 537 M C 2.249 178.600 176.300 0.085 0.000 1.065 537 M CA 1.518 56.860 55.300 0.071 0.000 1.114 537 M CB -0.660 31.966 32.600 0.043 0.000 1.361 537 M HN 0.159 nan 8.290 nan 0.000 0.408 538 I N -0.337 120.298 120.570 0.108 0.000 2.226 538 I HA -0.100 4.070 4.170 0.001 0.000 0.245 538 I C 1.294 177.528 176.117 0.196 0.000 1.100 538 I CA 0.874 62.244 61.300 0.117 0.000 1.374 538 I CB -0.635 37.472 38.000 0.178 0.000 1.057 538 I HN 0.460 nan 8.210 nan 0.000 0.413 539 G N 1.015 109.958 108.800 0.239 0.000 2.712 539 G HA2 -0.185 3.776 3.960 0.001 0.000 0.683 539 G HA3 -0.185 3.776 3.960 0.001 0.000 0.683 539 G C -0.552 174.519 174.900 0.285 0.000 1.320 539 G CA -0.797 44.474 45.100 0.286 0.000 0.847 539 G HN 0.196 nan 8.290 nan 0.000 0.553 540 K N 0.350 120.853 120.400 0.173 0.000 2.154 540 K HA 0.604 4.924 4.320 0.001 0.000 0.264 540 K C 0.021 176.446 176.600 -0.291 0.000 1.008 540 K CA -0.591 55.701 56.287 0.009 0.000 0.937 540 K CB 1.152 33.671 32.500 0.032 0.000 1.002 540 K HN 0.708 nan 8.250 nan 0.000 0.469 541 H N 0.193 118.997 119.070 -0.442 0.000 3.112 541 H HA 0.116 4.672 4.556 0.001 0.000 0.347 541 H C 0.264 175.404 175.328 -0.313 0.000 1.188 541 H CA 0.075 55.760 56.048 -0.605 0.000 1.240 541 H CB 1.542 30.625 29.762 -1.131 0.000 1.920 541 H HN 0.598 nan 8.280 nan 0.000 0.535 542 K N 2.870 122.877 120.400 -0.656 0.000 2.152 542 K HA -0.136 4.184 4.320 0.001 0.000 0.206 542 K C 0.899 177.440 176.600 -0.097 0.000 1.048 542 K CA 2.024 58.124 56.287 -0.312 0.000 0.933 542 K CB -0.717 31.581 32.500 -0.336 0.000 0.721 542 K HN 0.694 nan 8.250 nan 0.000 0.447 543 N N 0.177 118.947 118.700 0.118 0.000 2.455 543 N HA 0.301 5.042 4.740 0.001 0.000 0.258 543 N C -0.301 175.222 175.510 0.022 0.000 1.158 543 N CA 0.055 53.159 53.050 0.089 0.000 0.893 543 N CB -0.027 38.504 38.487 0.073 0.000 1.173 543 N HN 0.741 nan 8.380 nan 0.000 0.503 544 I N -4.159 116.414 120.570 0.006 0.000 2.913 544 I HA 0.488 4.658 4.170 0.001 0.000 0.302 544 I C -1.089 175.073 176.117 0.075 0.000 1.246 544 I CA -1.175 60.103 61.300 -0.037 0.000 1.010 544 I CB 1.646 39.473 38.000 -0.287 0.000 1.259 544 I HN -0.263 nan 8.210 nan 0.000 0.434 545 I N 4.293 124.998 120.570 0.226 0.000 2.517 545 I HA 0.187 4.358 4.170 0.001 0.000 0.285 545 I C -0.033 176.233 176.117 0.249 0.000 1.106 545 I CA 0.290 61.712 61.300 0.204 0.000 1.402 545 I CB -0.199 37.912 38.000 0.185 0.000 1.399 545 I HN 0.633 nan 8.210 nan 0.000 0.535 546 N N 5.592 124.377 118.700 0.143 0.000 2.456 546 N HA 0.276 5.016 4.740 0.001 0.000 0.296 546 N C -0.494 175.067 175.510 0.085 0.000 1.102 546 N CA -0.757 52.373 53.050 0.134 0.000 0.924 546 N CB 2.388 40.936 38.487 0.102 0.000 1.186 546 N HN 0.329 nan 8.380 nan 0.000 0.492 547 L N 2.185 123.426 121.223 0.029 0.000 2.361 547 L HA 0.161 4.501 4.340 0.001 0.000 0.278 547 L C 0.650 177.561 176.870 0.068 0.000 1.113 547 L CA 0.458 55.224 54.840 -0.123 0.000 0.849 547 L CB 0.039 41.799 42.059 -0.498 0.000 1.155 547 L HN 0.554 nan 8.230 nan 0.000 0.452 548 L N 4.619 125.925 121.223 0.138 0.000 2.537 548 L HA 0.538 4.878 4.340 0.001 0.000 0.224 548 L C 0.970 178.091 176.870 0.418 0.000 1.065 548 L CA 0.341 55.363 54.840 0.303 0.000 0.860 548 L CB -0.086 42.073 42.059 0.167 0.000 1.086 548 L HN 0.808 nan 8.230 nan 0.000 0.482 549 G N -0.311 108.670 108.800 0.301 0.000 2.342 549 G HA2 0.643 4.603 3.960 0.001 0.000 0.297 549 G HA3 0.643 4.603 3.960 0.001 0.000 0.297 549 G C -2.203 172.802 174.900 0.175 0.000 1.313 549 G CA 0.102 45.413 45.100 0.351 0.000 0.830 549 G HN 0.090 nan 8.290 nan 0.000 0.506 550 A N -1.592 121.339 122.820 0.184 0.000 2.577 550 A HA 0.599 4.919 4.320 0.001 0.000 0.297 550 A C -1.056 176.599 177.584 0.118 0.000 1.060 550 A CA -0.256 51.853 52.037 0.120 0.000 0.697 550 A CB 0.928 19.964 19.000 0.060 0.000 1.281 550 A HN 1.676 nan 8.150 nan 0.000 0.402 551 C N 2.598 121.962 119.300 0.107 0.000 2.258 551 C HA 0.594 5.055 4.460 0.001 0.000 0.321 551 C C 1.661 176.625 174.990 -0.044 0.000 1.168 551 C CA 0.319 59.368 59.018 0.052 0.000 1.531 551 C CB -0.408 27.392 27.740 0.099 0.000 2.095 551 C HN 0.990 nan 8.230 nan 0.000 0.449 552 T N -1.247 113.291 114.554 -0.027 0.000 2.969 552 T HA 0.104 4.455 4.350 0.001 0.000 0.250 552 T C 0.442 175.110 174.700 -0.054 0.000 1.021 552 T CA 0.266 62.338 62.100 -0.048 0.000 1.003 552 T CB 0.202 69.064 68.868 -0.010 0.000 1.040 552 T HN 0.569 nan 8.240 nan 0.000 0.492 553 Q N 1.936 121.714 119.800 -0.037 0.000 2.222 553 Q HA 0.291 4.631 4.340 0.001 0.000 0.252 553 Q C -0.563 175.411 176.000 -0.043 0.000 0.926 553 Q CA -0.224 55.562 55.803 -0.028 0.000 0.899 553 Q CB 0.848 29.583 28.738 -0.005 0.000 1.250 553 Q HN 0.384 nan 8.270 nan 0.000 0.441 554 D N 1.098 121.479 120.400 -0.033 0.000 2.803 554 D HA -0.163 4.477 4.640 0.001 0.000 0.233 554 D C 0.347 176.612 176.300 -0.058 0.000 1.182 554 D CA 1.636 55.617 54.000 -0.031 0.000 0.726 554 D CB -1.014 39.777 40.800 -0.015 0.000 0.987 554 D HN 0.888 nan 8.370 nan 0.000 0.412 555 G N -0.130 108.617 108.800 -0.087 0.000 2.369 555 G HA2 0.212 4.172 3.960 0.001 0.000 0.295 555 G HA3 0.212 4.172 3.960 0.001 0.000 0.295 555 G C -2.895 171.876 174.900 -0.216 0.000 1.298 555 G CA -0.702 44.318 45.100 -0.132 0.000 0.940 555 G HN 0.106 nan 8.290 nan 0.000 0.536 556 P HA 0.391 nan 4.420 nan 0.000 0.269 556 P C -0.156 176.810 177.300 -0.558 0.000 1.209 556 P CA -0.284 62.614 63.100 -0.338 0.000 0.776 556 P CB 1.103 32.654 31.700 -0.250 0.000 0.876 557 L N 3.924 124.963 121.223 -0.307 0.000 2.410 557 L HA 0.215 4.555 4.340 0.001 0.000 0.273 557 L C -0.983 175.821 176.870 -0.111 0.000 1.152 557 L CA 0.075 54.781 54.840 -0.224 0.000 0.855 557 L CB -0.593 41.409 42.059 -0.095 0.000 1.129 557 L HN 0.167 nan 8.230 nan 0.000 0.463 558 Y N 4.470 124.759 120.300 -0.019 0.000 2.331 558 Y HA 0.491 5.042 4.550 0.001 0.000 0.334 558 Y C -0.285 175.598 175.900 -0.029 0.000 0.960 558 Y CA -1.291 56.797 58.100 -0.021 0.000 1.130 558 Y CB 1.866 40.319 38.460 -0.010 0.000 1.164 558 Y HN 0.270 nan 8.280 nan 0.000 0.458 559 V N 6.126 126.112 119.914 0.120 0.000 2.294 559 V HA 0.327 4.447 4.120 0.001 0.000 0.272 559 V C 0.081 176.181 176.094 0.009 0.000 1.027 559 V CA -0.686 61.625 62.300 0.018 0.000 0.823 559 V CB 0.279 32.078 31.823 -0.040 0.000 1.030 559 V HN 0.557 nan 8.190 nan 0.000 0.457 560 I N 6.486 127.070 120.570 0.024 0.000 2.379 560 I HA 0.396 4.566 4.170 0.001 0.000 0.290 560 I C 0.242 176.369 176.117 0.017 0.000 1.063 560 I CA -0.062 61.253 61.300 0.025 0.000 1.351 560 I CB 0.893 38.928 38.000 0.058 0.000 1.410 560 I HN 0.503 nan 8.210 nan 0.000 0.505 561 V N 1.913 121.836 119.914 0.016 0.000 3.155 561 V HA 0.540 4.660 4.120 0.001 0.000 0.313 561 V C -0.134 175.999 176.094 0.065 0.000 1.162 561 V CA -1.126 61.192 62.300 0.030 0.000 1.048 561 V CB 1.483 33.309 31.823 0.005 0.000 1.092 561 V HN 0.627 nan 8.190 nan 0.000 0.447 562 E N 0.540 120.787 120.200 0.078 0.000 2.413 562 E HA 0.178 4.528 4.350 0.001 0.000 0.263 562 E C -1.478 175.204 176.600 0.137 0.000 1.015 562 E CA 0.035 56.493 56.400 0.097 0.000 0.916 562 E CB 0.594 30.336 29.700 0.071 0.000 0.947 562 E HN 0.666 nan 8.360 nan 0.000 0.440 563 Y N 1.332 121.635 120.300 0.004 0.000 2.320 563 Y HA 0.426 4.976 4.550 0.001 0.000 0.334 563 Y C -0.713 175.186 175.900 -0.002 0.000 1.055 563 Y CA -1.368 56.731 58.100 -0.001 0.000 1.143 563 Y CB 1.108 39.566 38.460 -0.003 0.000 1.193 563 Y HN 0.448 nan 8.280 nan 0.000 0.477 564 A N 4.408 126.919 122.820 -0.514 0.000 2.511 564 A HA 0.380 4.701 4.320 0.001 0.000 0.340 564 A C 0.896 178.019 177.584 -0.769 0.000 1.396 564 A CA 0.006 51.744 52.037 -0.498 0.000 0.887 564 A CB -0.501 18.361 19.000 -0.230 0.000 1.145 564 A HN 0.972 nan 8.150 nan 0.000 0.497 565 S N 1.828 116.984 115.700 -0.907 0.000 2.440 565 S HA -0.183 4.287 4.470 0.001 0.000 0.240 565 S C 1.041 175.507 174.600 -0.223 0.000 1.014 565 S CA 1.632 59.471 58.200 -0.603 0.000 0.980 565 S CB -0.294 62.750 63.200 -0.261 0.000 0.775 565 S HN 0.658 nan 8.310 nan 0.000 0.499 566 K N 1.483 121.779 120.400 -0.173 0.000 2.498 566 K HA 0.412 4.732 4.320 0.001 0.000 0.207 566 K C 1.170 177.764 176.600 -0.010 0.000 1.033 566 K CA 0.173 56.442 56.287 -0.030 0.000 1.138 566 K CB 0.265 32.798 32.500 0.055 0.000 0.860 566 K HN 0.470 nan 8.250 nan 0.000 0.490 567 G N 2.436 111.198 108.800 -0.063 0.000 2.601 567 G HA2 -0.369 3.591 3.960 0.001 0.000 0.261 567 G HA3 -0.369 3.591 3.960 0.001 0.000 0.261 567 G C -0.343 174.541 174.900 -0.028 0.000 1.289 567 G CA 0.009 45.095 45.100 -0.023 0.000 0.920 567 G HN 0.572 nan 8.290 nan 0.000 0.571 568 N N -0.588 118.115 118.700 0.005 0.000 2.445 568 N HA 0.451 5.191 4.740 0.001 0.000 0.264 568 N C 1.313 176.843 175.510 0.033 0.000 1.227 568 N CA 0.043 53.095 53.050 0.003 0.000 0.963 568 N CB 0.763 39.256 38.487 0.010 0.000 1.188 568 N HN 0.952 nan 8.380 nan 0.000 0.491 569 L N 0.164 121.400 121.223 0.021 0.000 2.083 569 L HA -0.014 4.326 4.340 0.001 0.000 0.209 569 L C 2.445 179.387 176.870 0.121 0.000 1.083 569 L CA 1.624 56.502 54.840 0.063 0.000 0.752 569 L CB -0.828 41.250 42.059 0.032 0.000 0.899 569 L HN 0.793 nan 8.230 nan 0.000 0.433 570 R N -0.233 120.320 120.500 0.089 0.000 2.080 570 R HA -0.216 4.124 4.340 0.001 0.000 0.236 570 R C 2.126 178.480 176.300 0.090 0.000 1.137 570 R CA 2.234 58.391 56.100 0.093 0.000 0.943 570 R CB -0.291 30.061 30.300 0.087 0.000 0.846 570 R HN 0.544 nan 8.270 nan 0.000 0.431 571 E N -0.762 119.490 120.200 0.088 0.000 2.077 571 E HA -0.245 4.106 4.350 0.001 0.000 0.193 571 E C 1.844 178.505 176.600 0.101 0.000 0.989 571 E CA 1.437 57.884 56.400 0.078 0.000 0.800 571 E CB -0.350 29.391 29.700 0.068 0.000 0.746 571 E HN 0.405 nan 8.360 nan 0.000 0.452 572 Y N 1.664 121.960 120.300 -0.007 0.000 2.114 572 Y HA -0.261 4.289 4.550 0.001 0.000 0.282 572 Y C 1.933 177.824 175.900 -0.016 0.000 1.165 572 Y CA 1.554 59.646 58.100 -0.013 0.000 1.148 572 Y CB -0.226 38.223 38.460 -0.018 0.000 0.972 572 Y HN -0.049 nan 8.280 nan 0.000 0.504 573 L N -0.213 121.057 121.223 0.080 0.000 2.017 573 L HA -0.279 4.061 4.340 0.001 0.000 0.208 573 L C 2.550 179.376 176.870 -0.073 0.000 1.073 573 L CA 1.830 56.651 54.840 -0.032 0.000 0.745 573 L CB -0.709 41.362 42.059 0.020 0.000 0.894 573 L HN 0.290 nan 8.230 nan 0.000 0.432 574 Q N -0.273 119.511 119.800 -0.028 0.000 2.170 574 Q HA -0.153 4.187 4.340 0.001 0.000 0.203 574 Q C 2.206 178.176 176.000 -0.051 0.000 0.976 574 Q CA 1.408 57.194 55.803 -0.029 0.000 0.858 574 Q CB -0.240 28.500 28.738 0.004 0.000 0.907 574 Q HN 0.546 nan 8.270 nan 0.000 0.433 575 A N 0.775 123.554 122.820 -0.068 0.000 2.239 575 A HA -0.054 4.267 4.320 0.001 0.000 0.209 575 A C 1.254 178.764 177.584 -0.122 0.000 1.171 575 A CA 0.567 52.556 52.037 -0.079 0.000 0.768 575 A CB 0.054 19.012 19.000 -0.070 0.000 0.790 575 A HN 0.157 nan 8.150 nan 0.000 0.478 576 R N -0.717 119.688 120.500 -0.159 0.000 2.629 576 R HA 0.209 4.549 4.340 0.001 0.000 0.408 576 R C 0.153 176.383 176.300 -0.117 0.000 1.057 576 R CA -0.372 55.626 56.100 -0.170 0.000 1.119 576 R CB 0.548 30.673 30.300 -0.292 0.000 1.403 576 R HN 0.337 nan 8.270 nan 0.000 0.576 595 L N 1.593 122.781 121.223 -0.058 0.000 2.421 595 L HA 0.863 5.204 4.340 0.001 0.000 0.263 595 L C 1.179 178.050 176.870 0.001 0.000 1.122 595 L CA -0.570 54.259 54.840 -0.018 0.000 0.804 595 L CB 1.811 43.863 42.059 -0.013 0.000 1.150 595 L HN 0.922 nan 8.230 nan 0.000 0.457 596 S N -0.655 115.058 115.700 0.022 0.000 2.718 596 S HA 0.319 4.789 4.470 0.001 0.000 0.300 596 S C 0.821 175.451 174.600 0.050 0.000 1.117 596 S CA -0.547 57.669 58.200 0.026 0.000 1.002 596 S CB 1.701 64.915 63.200 0.024 0.000 1.092 596 S HN 0.544 nan 8.310 nan 0.000 0.542 597 S N 0.930 116.661 115.700 0.051 0.000 2.374 597 S HA -0.151 4.319 4.470 0.001 0.000 0.227 597 S C 1.740 176.398 174.600 0.097 0.000 1.037 597 S CA 1.575 59.823 58.200 0.080 0.000 1.024 597 S CB -0.537 62.689 63.200 0.044 0.000 0.861 597 S HN 0.778 nan 8.310 nan 0.000 0.456 598 K N 0.740 121.178 120.400 0.063 0.000 2.057 598 K HA -0.158 4.162 4.320 0.001 0.000 0.207 598 K C 1.480 178.129 176.600 0.082 0.000 1.049 598 K CA 1.606 57.930 56.287 0.062 0.000 0.931 598 K CB -0.164 32.357 32.500 0.036 0.000 0.714 598 K HN 0.210 nan 8.250 nan 0.000 0.440 599 D N 0.850 121.295 120.400 0.076 0.000 2.123 599 D HA -0.175 4.465 4.640 0.001 0.000 0.196 599 D C 1.900 178.259 176.300 0.100 0.000 0.992 599 D CA 1.001 55.053 54.000 0.085 0.000 0.833 599 D CB -0.200 40.644 40.800 0.074 0.000 0.954 599 D HN 0.203 nan 8.370 nan 0.000 0.455 600 L N 0.370 121.654 121.223 0.102 0.000 2.046 600 L HA -0.130 4.210 4.340 0.001 0.000 0.208 600 L C 2.434 179.388 176.870 0.140 0.000 1.077 600 L CA 0.705 55.589 54.840 0.074 0.000 0.747 600 L CB -0.460 41.668 42.059 0.116 0.000 0.896 600 L HN -0.007 nan 8.230 nan 0.000 0.432 601 V N -1.331 118.725 119.914 0.236 0.000 2.427 601 V HA -0.235 3.886 4.120 0.001 0.000 0.248 601 V C 2.670 178.895 176.094 0.219 0.000 1.051 601 V CA 1.752 64.211 62.300 0.264 0.000 1.048 601 V CB -0.413 31.521 31.823 0.186 0.000 0.666 601 V HN 0.418 nan 8.190 nan 0.000 0.456 602 S N -0.386 115.415 115.700 0.168 0.000 2.353 602 S HA -0.267 4.204 4.470 0.001 0.000 0.222 602 S C 2.119 176.840 174.600 0.203 0.000 1.035 602 S CA 2.263 60.573 58.200 0.182 0.000 1.025 602 S CB -0.647 62.629 63.200 0.127 0.000 0.902 602 S HN 0.673 nan 8.310 nan 0.000 0.440 603 C N 1.647 121.029 119.300 0.138 0.000 2.403 603 C HA -0.024 4.436 4.460 0.001 0.000 0.277 603 C C 3.064 178.135 174.990 0.135 0.000 1.248 603 C CA 0.752 59.830 59.018 0.099 0.000 1.762 603 C CB -1.827 25.945 27.740 0.054 0.000 2.014 603 C HN 0.738 nan 8.230 nan 0.000 0.486 604 A N -1.071 121.855 122.820 0.177 0.000 1.929 604 A HA -0.138 4.183 4.320 0.001 0.000 0.216 604 A C 1.960 179.772 177.584 0.380 0.000 1.176 604 A CA 1.454 53.659 52.037 0.279 0.000 0.628 604 A CB -0.837 18.328 19.000 0.273 0.000 0.816 604 A HN 0.643 nan 8.150 nan 0.000 0.444 605 Y N 0.685 121.103 120.300 0.197 0.000 2.114 605 Y HA -0.229 4.322 4.550 0.000 0.000 0.284 605 Y C 2.449 178.419 175.900 0.116 0.000 1.143 605 Y CA 2.237 60.431 58.100 0.156 0.000 1.135 605 Y CB -0.612 37.916 38.460 0.113 0.000 0.980 605 Y HN 0.421 nan 8.280 nan 0.000 0.499 606 Q N -0.715 119.099 119.800 0.024 0.000 2.135 606 Q HA -0.188 4.152 4.340 0.001 0.000 0.204 606 Q C 2.315 178.266 176.000 -0.081 0.000 0.981 606 Q CA 2.081 57.835 55.803 -0.080 0.000 0.856 606 Q CB -0.330 28.424 28.738 0.026 0.000 0.902 606 Q HN 0.414 nan 8.270 nan 0.000 0.425 607 V N 0.597 120.525 119.914 0.024 0.000 2.358 607 V HA -0.238 3.882 4.120 0.001 0.000 0.246 607 V C 2.203 178.231 176.094 -0.110 0.000 1.047 607 V CA 1.708 64.034 62.300 0.044 0.000 1.035 607 V CB -0.822 31.152 31.823 0.252 0.000 0.658 607 V HN 0.390 nan 8.190 nan 0.000 0.452 608 A N 0.014 122.754 122.820 -0.133 0.000 1.933 608 A HA -0.191 4.129 4.320 0.001 0.000 0.218 608 A C 2.364 179.742 177.584 -0.343 0.000 1.175 608 A CA 1.511 53.338 52.037 -0.350 0.000 0.628 608 A CB -0.415 18.474 19.000 -0.185 0.000 0.814 608 A HN 0.514 nan 8.150 nan 0.000 0.444 609 R N -0.858 119.443 120.500 -0.333 0.000 2.070 609 R HA -0.116 4.225 4.340 0.001 0.000 0.232 609 R C 2.474 178.534 176.300 -0.401 0.000 1.138 609 R CA 1.317 57.223 56.100 -0.324 0.000 0.936 609 R CB -0.991 29.128 30.300 -0.302 0.000 0.839 609 R HN 0.501 nan 8.270 nan 0.000 0.429 610 G N 1.469 110.047 108.800 -0.371 0.000 2.469 610 G HA2 -0.268 3.692 3.960 0.001 0.000 0.219 610 G HA3 -0.268 3.692 3.960 0.001 0.000 0.219 610 G C 1.445 176.074 174.900 -0.452 0.000 1.150 610 G CA 0.807 45.641 45.100 -0.444 0.000 0.763 610 G HN 0.089 nan 8.290 nan 0.000 0.561 611 M N 0.389 119.667 119.600 -0.537 0.000 2.175 611 M HA 0.025 4.505 4.480 0.001 0.000 0.264 611 M C 2.252 178.116 176.300 -0.727 0.000 1.063 611 M CA 1.046 55.865 55.300 -0.801 0.000 1.119 611 M CB -0.952 30.731 32.600 -1.527 0.000 1.377 611 M HN 0.498 nan 8.290 nan 0.000 0.415 612 E N -0.590 119.295 120.200 -0.526 0.000 2.077 612 E HA -0.244 4.106 4.350 0.001 0.000 0.193 612 E C 2.048 178.518 176.600 -0.216 0.000 0.989 612 E CA 1.167 57.423 56.400 -0.239 0.000 0.800 612 E CB -0.176 29.448 29.700 -0.127 0.000 0.746 612 E HN 0.457 nan 8.360 nan 0.000 0.452 613 Y N 1.341 121.392 120.300 -0.415 0.000 2.089 613 Y HA -0.214 4.337 4.550 0.000 0.000 0.282 613 Y C 2.074 177.804 175.900 -0.284 0.000 1.139 613 Y CA 1.911 59.778 58.100 -0.389 0.000 1.123 613 Y CB -0.410 37.619 38.460 -0.718 0.000 0.980 613 Y HN 0.011 nan 8.280 nan 0.000 0.493 614 L N -0.205 120.839 121.223 -0.300 0.000 2.043 614 L HA -0.284 4.056 4.340 0.001 0.000 0.212 614 L C 2.763 179.537 176.870 -0.159 0.000 1.075 614 L CA 1.294 55.970 54.840 -0.274 0.000 0.752 614 L CB -1.134 40.783 42.059 -0.236 0.000 0.891 614 L HN 0.369 nan 8.230 nan 0.000 0.432 615 A N 0.316 123.070 122.820 -0.110 0.000 1.902 615 A HA -0.222 4.098 4.320 0.001 0.000 0.217 615 A C 2.521 180.029 177.584 -0.126 0.000 1.181 615 A CA 1.975 54.040 52.037 0.047 0.000 0.623 615 A CB -0.760 18.268 19.000 0.046 0.000 0.818 615 A HN 0.533 nan 8.150 nan 0.000 0.443 616 S N -0.710 114.863 115.700 -0.211 0.000 2.442 616 S HA -0.081 4.389 4.470 0.001 0.000 0.236 616 S C 1.273 175.740 174.600 -0.222 0.000 1.007 616 S CA 1.279 59.347 58.200 -0.219 0.000 0.965 616 S CB -0.139 62.921 63.200 -0.233 0.000 0.773 616 S HN 0.390 nan 8.310 nan 0.000 0.504 617 K N 1.193 121.437 120.400 -0.261 0.000 2.446 617 K HA 0.265 4.585 4.320 0.001 0.000 0.203 617 K C 0.056 176.630 176.600 -0.044 0.000 1.027 617 K CA -0.044 56.124 56.287 -0.199 0.000 1.166 617 K CB -0.124 32.193 32.500 -0.306 0.000 0.869 617 K HN 0.507 nan 8.250 nan 0.000 0.504 618 K N -0.498 119.931 120.400 0.049 0.000 3.160 618 K HA -0.202 4.118 4.320 0.001 0.000 0.280 618 K C -0.038 176.658 176.600 0.161 0.000 1.154 618 K CA 0.660 57.069 56.287 0.204 0.000 0.822 618 K CB -2.362 30.202 32.500 0.106 0.000 1.239 618 K HN 0.299 nan 8.250 nan 0.000 0.489 619 C N 1.295 120.672 119.300 0.129 0.000 2.285 619 C HA 0.536 4.996 4.460 0.001 0.000 0.335 619 C C 0.419 175.383 174.990 -0.043 0.000 1.267 619 C CA -0.761 58.277 59.018 0.034 0.000 1.762 619 C CB -0.323 27.444 27.740 0.044 0.000 2.365 619 C HN 0.321 nan 8.230 nan 0.000 0.527 620 I N 7.437 127.942 120.570 -0.107 0.000 2.328 620 I HA 0.209 4.379 4.170 0.001 0.000 0.287 620 I C 1.346 177.487 176.117 0.040 0.000 1.012 620 I CA -0.365 60.873 61.300 -0.104 0.000 1.195 620 I CB 0.852 38.761 38.000 -0.152 0.000 1.350 620 I HN 0.806 nan 8.210 nan 0.000 0.464 621 H N 7.228 126.320 119.070 0.037 0.000 2.389 621 H HA -0.030 4.527 4.556 0.001 0.000 0.299 621 H C 1.194 176.549 175.328 0.046 0.000 1.081 621 H CA 1.596 57.686 56.048 0.070 0.000 1.345 621 H CB 0.392 30.216 29.762 0.103 0.000 1.393 621 H HN 0.589 nan 8.280 nan 0.000 0.520 622 R N -0.708 119.963 120.500 0.285 0.000 4.010 622 R HA -0.221 4.119 4.340 0.001 0.000 0.409 622 R C -0.359 176.109 176.300 0.279 0.000 1.120 622 R CA 1.369 57.597 56.100 0.214 0.000 1.244 622 R CB -1.382 28.825 30.300 -0.155 0.000 1.799 622 R HN 0.356 nan 8.270 nan 0.000 0.559 623 D N -0.302 120.317 120.400 0.366 0.000 3.279 623 D HA 0.113 4.753 4.640 0.001 0.000 0.336 623 D C -1.033 175.184 176.300 -0.138 0.000 1.512 623 D CA -0.430 53.682 54.000 0.187 0.000 0.754 623 D CB 0.306 41.215 40.800 0.183 0.000 1.278 623 D HN 0.054 nan 8.370 nan 0.000 0.553 624 L N 1.611 122.690 121.223 -0.239 0.000 2.455 624 L HA 0.632 4.972 4.340 0.001 0.000 0.272 624 L C -0.407 176.401 176.870 -0.104 0.000 1.174 624 L CA 0.490 55.117 54.840 -0.355 0.000 0.869 624 L CB 0.407 42.443 42.059 -0.038 0.000 1.130 624 L HN 0.246 nan 8.230 nan 0.000 0.474 625 A N 3.815 126.533 122.820 -0.170 0.000 2.586 625 A HA 0.677 4.997 4.320 0.001 0.000 0.291 625 A C 0.452 177.990 177.584 -0.077 0.000 1.062 625 A CA -0.175 51.725 52.037 -0.228 0.000 0.666 625 A CB 0.252 18.748 19.000 -0.840 0.000 1.281 625 A HN 1.125 nan 8.150 nan 0.000 0.421 626 A N 0.658 123.502 122.820 0.040 0.000 1.978 626 A HA -0.161 4.159 4.320 0.001 0.000 0.220 626 A C 1.954 179.536 177.584 -0.002 0.000 1.170 626 A CA 2.136 54.209 52.037 0.059 0.000 0.636 626 A CB -0.673 18.403 19.000 0.127 0.000 0.810 626 A HN 1.144 nan 8.150 nan 0.000 0.448 627 R N -0.729 119.728 120.500 -0.071 0.000 2.152 627 R HA -0.050 4.290 4.340 0.001 0.000 0.232 627 R C 0.502 176.774 176.300 -0.048 0.000 1.117 627 R CA 1.596 57.653 56.100 -0.071 0.000 0.981 627 R CB -0.478 29.738 30.300 -0.140 0.000 0.870 627 R HN 0.343 nan 8.270 nan 0.000 0.451 628 N N 0.701 119.369 118.700 -0.054 0.000 2.276 628 N HA 0.131 4.871 4.740 0.001 0.000 0.212 628 N C -1.079 174.460 175.510 0.049 0.000 1.127 628 N CA 0.095 53.154 53.050 0.014 0.000 0.834 628 N CB 1.272 39.782 38.487 0.038 0.000 1.014 628 N HN -0.015 nan 8.380 nan 0.000 0.491 629 V N 1.816 121.742 119.914 0.019 0.000 2.448 629 V HA 0.450 4.570 4.120 0.001 0.000 0.295 629 V C 0.006 176.093 176.094 -0.012 0.000 1.025 629 V CA -0.714 61.597 62.300 0.019 0.000 0.859 629 V CB 2.252 34.085 31.823 0.016 0.000 0.988 629 V HN -0.020 nan 8.190 nan 0.000 0.431 630 L N 4.766 125.974 121.223 -0.024 0.000 2.330 630 L HA 0.742 5.082 4.340 0.001 0.000 0.271 630 L C -0.720 176.072 176.870 -0.129 0.000 1.013 630 L CA -1.000 53.801 54.840 -0.065 0.000 0.816 630 L CB 2.141 44.172 42.059 -0.046 0.000 1.287 630 L HN 0.321 nan 8.230 nan 0.000 0.435 631 V N -0.029 119.766 119.914 -0.198 0.000 2.448 631 V HA 0.367 4.488 4.120 0.001 0.000 0.295 631 V C 0.419 176.367 176.094 -0.244 0.000 1.025 631 V CA -0.687 61.434 62.300 -0.298 0.000 0.859 631 V CB 1.578 33.031 31.823 -0.615 0.000 0.988 631 V HN 0.932 nan 8.190 nan 0.000 0.431 632 T N 0.591 115.026 114.554 -0.198 0.000 2.754 632 T HA 0.221 4.571 4.350 0.001 0.000 0.286 632 T C 1.010 175.633 174.700 -0.129 0.000 0.997 632 T CA -0.019 61.981 62.100 -0.166 0.000 0.982 632 T CB 1.061 69.863 68.868 -0.110 0.000 1.027 632 T HN 0.627 nan 8.240 nan 0.000 0.529 633 E N -0.054 120.087 120.200 -0.098 0.000 2.265 633 E HA -0.119 4.232 4.350 0.001 0.000 0.196 633 E C 0.890 177.481 176.600 -0.014 0.000 0.996 633 E CA 1.182 57.557 56.400 -0.041 0.000 0.832 633 E CB -0.341 29.349 29.700 -0.016 0.000 0.756 633 E HN 0.637 nan 8.360 nan 0.000 0.491 634 D N 0.458 120.843 120.400 -0.026 0.000 2.491 634 D HA 0.055 4.696 4.640 0.001 0.000 0.228 634 D C -0.360 175.930 176.300 -0.017 0.000 1.183 634 D CA -0.053 53.941 54.000 -0.010 0.000 0.827 634 D CB -0.039 40.756 40.800 -0.009 0.000 0.989 634 D HN 0.134 nan 8.370 nan 0.000 0.494 635 N N 0.213 118.890 118.700 -0.038 0.000 2.721 635 N HA -0.157 4.583 4.740 0.001 0.000 0.249 635 N C -0.461 174.990 175.510 -0.099 0.000 1.072 635 N CA 0.344 53.349 53.050 -0.075 0.000 0.710 635 N CB -1.371 37.138 38.487 0.036 0.000 0.993 635 N HN 0.133 nan 8.380 nan 0.000 0.547 636 V N 1.549 121.402 119.914 -0.102 0.000 2.432 636 V HA 0.277 4.397 4.120 0.001 0.000 0.275 636 V C 0.923 176.951 176.094 -0.109 0.000 1.043 636 V CA -0.466 61.786 62.300 -0.080 0.000 0.925 636 V CB 1.553 33.341 31.823 -0.059 0.000 0.985 636 V HN 0.105 nan 8.190 nan 0.000 0.466 637 M N 5.222 124.771 119.600 -0.084 0.000 2.200 637 M HA 0.408 4.888 4.480 0.001 0.000 0.355 637 M C -0.253 176.019 176.300 -0.048 0.000 1.283 637 M CA 0.313 55.566 55.300 -0.079 0.000 1.124 637 M CB 0.132 32.707 32.600 -0.042 0.000 1.625 637 M HN 0.522 nan 8.290 nan 0.000 0.463 638 K N 3.413 123.790 120.400 -0.039 0.000 2.578 638 K HA 0.478 4.799 4.320 0.001 0.000 0.250 638 K C -0.909 175.712 176.600 0.035 0.000 0.955 638 K CA -0.718 55.566 56.287 -0.005 0.000 0.825 638 K CB 2.166 34.665 32.500 -0.001 0.000 1.151 638 K HN 0.501 nan 8.250 nan 0.000 0.432 639 I N 2.728 123.325 120.570 0.045 0.000 2.618 639 I HA 0.098 4.269 4.170 0.001 0.000 0.284 639 I C 0.667 176.957 176.117 0.289 0.000 1.146 639 I CA 0.309 61.687 61.300 0.130 0.000 1.425 639 I CB 0.134 38.181 38.000 0.078 0.000 1.383 639 I HN 0.657 nan 8.210 nan 0.000 0.562 640 A N 4.430 127.430 122.820 0.299 0.000 2.350 640 A HA 0.646 4.966 4.320 0.001 0.000 0.318 640 A C 0.269 177.983 177.584 0.217 0.000 1.132 640 A CA -0.416 51.769 52.037 0.247 0.000 0.811 640 A CB 0.867 19.935 19.000 0.114 0.000 1.313 640 A HN 0.755 nan 8.150 nan 0.000 0.454 641 D N -1.171 119.184 120.400 -0.075 0.000 3.012 641 D HA -0.217 4.423 4.640 0.001 0.000 0.222 641 D C 0.318 176.308 176.300 -0.516 0.000 1.167 641 D CA 1.954 55.802 54.000 -0.254 0.000 0.854 641 D CB -1.898 38.849 40.800 -0.089 0.000 1.107 641 D HN 0.704 nan 8.370 nan 0.000 0.421 642 F N -1.862 117.848 119.950 -0.400 0.000 2.748 642 F HA 0.331 4.859 4.527 0.000 0.000 0.299 642 F C 1.915 177.538 175.800 -0.294 0.000 1.154 642 F CA 0.574 58.271 58.000 -0.505 0.000 1.446 642 F CB -0.163 38.728 39.000 -0.181 0.000 1.112 642 F HN 0.013 nan 8.300 nan 0.000 0.584 643 G N 1.229 109.630 108.800 -0.665 0.000 3.453 643 G HA2 0.313 4.273 3.960 0.001 0.000 0.263 643 G HA3 0.313 4.273 3.960 0.001 0.000 0.263 643 G C 0.244 174.964 174.900 -0.300 0.000 1.060 643 G CA -0.356 44.498 45.100 -0.410 0.000 0.793 643 G HN 0.191 nan 8.290 nan 0.000 0.532 644 L N 1.383 122.429 121.223 -0.294 0.000 2.461 644 L HA 0.418 4.759 4.340 0.001 0.000 0.272 644 L C 1.388 178.164 176.870 -0.156 0.000 1.197 644 L CA -0.638 54.079 54.840 -0.205 0.000 0.836 644 L CB 0.798 42.749 42.059 -0.181 0.000 1.105 644 L HN 0.192 nan 8.230 nan 0.000 0.477 653 Y N 1.302 121.748 120.300 0.242 0.000 2.403 653 Y HA -0.073 4.477 4.550 0.001 0.000 0.291 653 Y C 1.166 177.009 175.900 -0.095 0.000 1.143 653 Y CA 1.004 59.159 58.100 0.092 0.000 1.257 653 Y CB -0.377 38.146 38.460 0.105 0.000 0.984 653 Y HN 0.521 nan 8.280 nan 0.000 0.550 654 Y N -0.211 120.203 120.300 0.189 0.000 2.461 654 Y HA 0.159 4.709 4.550 0.000 0.000 0.277 654 Y C 1.040 176.984 175.900 0.074 0.000 1.182 654 Y CA -0.697 57.463 58.100 0.099 0.000 1.276 654 Y CB -0.189 38.315 38.460 0.074 0.000 1.087 654 Y HN -0.171 nan 8.280 nan 0.000 0.519 655 K N 1.873 122.388 120.400 0.191 0.000 2.297 655 K HA 0.163 4.483 4.320 0.001 0.000 0.286 655 K C 0.069 176.726 176.600 0.096 0.000 1.053 655 K CA -0.328 56.035 56.287 0.127 0.000 0.940 655 K CB 0.590 33.153 32.500 0.106 0.000 1.019 655 K HN 0.049 nan 8.250 nan 0.000 0.475 661 R N -0.072 120.493 120.500 0.108 0.000 2.528 661 R HA 0.641 4.981 4.340 0.001 0.000 0.271 661 R C -0.427 175.967 176.300 0.157 0.000 1.056 661 R CA -0.439 55.761 56.100 0.166 0.000 1.117 661 R CB 1.207 31.672 30.300 0.274 0.000 1.085 661 R HN 0.084 nan 8.270 nan 0.000 0.530 662 L N 3.010 124.347 121.223 0.189 0.000 2.262 662 L HA 0.261 4.602 4.340 0.001 0.000 0.288 662 L C -1.713 175.321 176.870 0.273 0.000 1.035 662 L CA -1.887 53.040 54.840 0.145 0.000 0.820 662 L CB 1.749 43.827 42.059 0.031 0.000 1.204 662 L HN 0.314 nan 8.230 nan 0.000 0.424 663 P HA -0.187 nan 4.420 nan 0.000 0.218 663 P C 1.702 179.207 177.300 0.342 0.000 1.146 663 P CA 0.881 64.136 63.100 0.257 0.000 0.813 663 P CB 0.112 31.880 31.700 0.112 0.000 0.778 664 V N -1.850 118.174 119.914 0.182 0.000 2.660 664 V HA -0.253 3.868 4.120 0.001 0.000 0.257 664 V C 1.705 177.848 176.094 0.082 0.000 1.088 664 V CA 1.620 63.954 62.300 0.057 0.000 1.106 664 V CB -1.461 30.274 31.823 -0.146 0.000 0.686 664 V HN 0.140 nan 8.190 nan 0.000 0.481 665 K N -0.995 119.517 120.400 0.188 0.000 2.504 665 K HA -0.020 4.300 4.320 0.001 0.000 0.195 665 K C 1.656 178.255 176.600 -0.002 0.000 1.036 665 K CA 1.300 57.621 56.287 0.058 0.000 0.984 665 K CB -0.126 32.346 32.500 -0.046 0.000 0.788 665 K HN 0.666 nan 8.250 nan 0.000 0.488 666 W N 0.334 121.707 121.300 0.122 0.000 3.058 666 W HA 0.239 4.900 4.660 0.001 0.000 0.306 666 W C 0.315 177.005 176.519 0.285 0.000 1.188 666 W CA -0.458 57.016 57.345 0.214 0.000 1.651 666 W CB 0.347 29.915 29.460 0.180 0.000 1.051 666 W HN -0.017 nan 8.180 nan 0.000 0.592 667 M N 1.077 120.858 119.600 0.301 0.000 2.219 667 M HA 0.242 4.723 4.480 0.001 0.000 0.353 667 M C 0.663 176.712 176.300 -0.418 0.000 1.304 667 M CA -0.011 55.307 55.300 0.030 0.000 1.115 667 M CB 0.931 33.491 32.600 -0.068 0.000 1.664 667 M HN -0.252 nan 8.290 nan 0.000 0.459 668 A N 5.717 128.124 122.820 -0.688 0.000 2.425 668 A HA 0.270 4.590 4.320 0.001 0.000 0.242 668 A C -1.846 175.104 177.584 -1.058 0.000 1.077 668 A CA -1.242 49.919 52.037 -1.460 0.000 0.781 668 A CB -0.310 18.272 19.000 -0.696 0.000 1.020 668 A HN 0.614 nan 8.150 nan 0.000 0.494 669 P HA -0.248 nan 4.420 nan 0.000 0.214 669 P C 1.459 178.470 177.300 -0.483 0.000 1.163 669 P CA 1.842 64.520 63.100 -0.703 0.000 0.889 669 P CB 0.045 31.525 31.700 -0.367 0.000 0.790 670 E N 0.153 120.157 120.200 -0.327 0.000 2.118 670 E HA -0.204 4.147 4.350 0.001 0.000 0.195 670 E C 1.893 178.308 176.600 -0.309 0.000 0.992 670 E CA 1.913 58.190 56.400 -0.205 0.000 0.804 670 E CB -1.226 28.387 29.700 -0.145 0.000 0.741 670 E HN 0.170 nan 8.360 nan 0.000 0.458 671 A N 1.239 123.761 122.820 -0.497 0.000 1.929 671 A HA -0.032 4.288 4.320 0.001 0.000 0.216 671 A C 2.233 179.509 177.584 -0.512 0.000 1.176 671 A CA 1.215 52.803 52.037 -0.748 0.000 0.628 671 A CB -0.488 17.847 19.000 -1.109 0.000 0.816 671 A HN 0.273 nan 8.150 nan 0.000 0.444 672 L N -1.965 118.926 121.223 -0.553 0.000 2.131 672 L HA 0.116 4.456 4.340 0.001 0.000 0.206 672 L C 1.828 178.408 176.870 -0.485 0.000 1.087 672 L CA 1.716 56.198 54.840 -0.597 0.000 0.767 672 L CB -0.496 40.980 42.059 -0.971 0.000 0.917 672 L HN 0.344 nan 8.230 nan 0.000 0.441 673 F N -0.838 118.969 119.950 -0.238 0.000 2.315 673 F HA 0.122 4.649 4.527 0.000 0.000 0.284 673 F C 1.954 177.681 175.800 -0.122 0.000 1.049 673 F CA 0.431 58.310 58.000 -0.201 0.000 1.323 673 F CB -0.720 38.149 39.000 -0.220 0.000 1.113 673 F HN 0.009 nan 8.300 nan 0.000 0.544 674 D N 0.457 120.889 120.400 0.054 0.000 2.342 674 D HA 0.075 4.715 4.640 0.001 0.000 0.221 674 D C 0.228 176.518 176.300 -0.016 0.000 1.101 674 D CA 0.047 54.055 54.000 0.013 0.000 0.837 674 D CB 0.021 40.821 40.800 0.001 0.000 0.938 674 D HN 0.171 nan 8.370 nan 0.000 0.508 675 R N 0.558 121.032 120.500 -0.043 0.000 3.484 675 R HA -0.182 4.158 4.340 0.001 0.000 0.260 675 R C -0.164 176.125 176.300 -0.018 0.000 1.053 675 R CA 0.419 56.514 56.100 -0.008 0.000 0.703 675 R CB -1.897 28.462 30.300 0.099 0.000 1.089 675 R HN 0.330 nan 8.270 nan 0.000 0.459 676 I N 1.497 121.977 120.570 -0.149 0.000 2.310 676 I HA 0.132 4.303 4.170 0.001 0.000 0.287 676 I C -0.095 175.928 176.117 -0.156 0.000 1.073 676 I CA -0.510 60.742 61.300 -0.080 0.000 1.216 676 I CB 0.354 38.319 38.000 -0.059 0.000 1.415 676 I HN -0.002 nan 8.210 nan 0.000 0.480 677 Y N 4.799 125.106 120.300 0.012 0.000 2.383 677 Y HA 0.331 4.881 4.550 0.001 0.000 0.344 677 Y C 1.007 176.914 175.900 0.012 0.000 0.986 677 Y CA -0.343 57.766 58.100 0.015 0.000 1.175 677 Y CB 1.167 39.637 38.460 0.017 0.000 1.152 677 Y HN 0.492 nan 8.280 nan 0.000 0.511 678 T N -2.321 112.319 114.554 0.144 0.000 2.831 678 T HA 0.278 4.628 4.350 0.001 0.000 0.287 678 T C 0.715 175.495 174.700 0.133 0.000 1.070 678 T CA -0.794 61.375 62.100 0.115 0.000 1.010 678 T CB 1.109 70.050 68.868 0.122 0.000 1.264 678 T HN 0.661 nan 8.240 nan 0.000 0.532 679 H N -0.079 119.085 119.070 0.156 0.000 2.491 679 H HA -0.014 4.542 4.556 0.000 0.000 0.290 679 H C 1.841 177.288 175.328 0.197 0.000 1.050 679 H CA 1.180 57.350 56.048 0.204 0.000 1.309 679 H CB 0.321 30.187 29.762 0.174 0.000 1.392 679 H HN 0.474 nan 8.280 nan 0.000 0.554 680 Q N 0.364 120.309 119.800 0.242 0.000 2.245 680 Q HA -0.046 4.294 4.340 0.001 0.000 0.201 680 Q C 2.410 178.527 176.000 0.194 0.000 0.955 680 Q CA 0.884 56.781 55.803 0.157 0.000 0.870 680 Q CB 0.015 28.820 28.738 0.111 0.000 0.945 680 Q HN 0.502 nan 8.270 nan 0.000 0.461 681 S N 0.513 116.325 115.700 0.186 0.000 2.428 681 S HA -0.096 4.375 4.470 0.001 0.000 0.230 681 S C 1.349 176.138 174.600 0.315 0.000 1.014 681 S CA 0.965 59.270 58.200 0.175 0.000 0.957 681 S CB -0.042 63.185 63.200 0.045 0.000 0.784 681 S HN 0.116 nan 8.310 nan 0.000 0.499 682 D N 1.508 122.114 120.400 0.345 0.000 2.178 682 D HA 0.027 4.668 4.640 0.001 0.000 0.202 682 D C 1.937 178.543 176.300 0.510 0.000 0.974 682 D CA 0.508 54.778 54.000 0.450 0.000 0.841 682 D CB -0.369 40.734 40.800 0.505 0.000 0.953 682 D HN 0.268 nan 8.370 nan 0.000 0.478 683 V N 0.698 120.785 119.914 0.289 0.000 2.490 683 V HA -0.178 3.942 4.120 0.001 0.000 0.250 683 V C 2.048 178.331 176.094 0.316 0.000 1.061 683 V CA 1.099 63.412 62.300 0.022 0.000 1.064 683 V CB -0.330 31.359 31.823 -0.224 0.000 0.670 683 V HN 0.433 nan 8.190 nan 0.000 0.461 684 W N 0.888 122.321 121.300 0.221 0.000 2.379 684 W HA -0.170 4.490 4.660 0.000 0.000 0.307 684 W C 2.455 179.213 176.519 0.399 0.000 1.200 684 W CA 1.876 59.410 57.345 0.316 0.000 1.297 684 W CB -0.555 29.047 29.460 0.237 0.000 1.140 684 W HN 0.323 nan 8.180 nan 0.000 0.507 685 S N 1.021 117.158 115.700 0.729 0.000 2.383 685 S HA -0.244 4.226 4.470 0.001 0.000 0.229 685 S C 1.551 176.494 174.600 0.572 0.000 1.030 685 S CA 1.663 60.259 58.200 0.660 0.000 1.002 685 S CB -1.080 62.460 63.200 0.567 0.000 0.829 685 S HN 0.326 nan 8.310 nan 0.000 0.467 686 F N 2.707 122.885 119.950 0.380 0.000 2.171 686 F HA -0.011 4.516 4.527 0.001 0.000 0.300 686 F C 2.233 178.164 175.800 0.218 0.000 1.090 686 F CA 1.078 59.267 58.000 0.314 0.000 1.293 686 F CB -1.036 38.171 39.000 0.345 0.000 1.013 686 F HN 0.202 nan 8.300 nan 0.000 0.486 687 G N -0.166 108.653 108.800 0.033 0.000 2.422 687 G HA2 -0.202 3.758 3.960 0.001 0.000 0.218 687 G HA3 -0.202 3.758 3.960 0.001 0.000 0.218 687 G C 1.710 176.672 174.900 0.103 0.000 1.146 687 G CA 1.195 46.131 45.100 -0.273 0.000 0.769 687 G HN 0.344 nan 8.290 nan 0.000 0.547 688 V N 0.637 120.783 119.914 0.387 0.000 2.548 688 V HA -0.024 4.096 4.120 0.001 0.000 0.249 688 V C 2.607 178.880 176.094 0.298 0.000 1.055 688 V CA 1.259 63.719 62.300 0.266 0.000 1.065 688 V CB -0.249 31.435 31.823 -0.233 0.000 0.681 688 V HN 0.386 nan 8.190 nan 0.000 0.462 689 L N -0.727 120.671 121.223 0.292 0.000 2.093 689 L HA -0.128 4.213 4.340 0.001 0.000 0.208 689 L C 2.298 179.193 176.870 0.042 0.000 1.085 689 L CA 1.486 56.480 54.840 0.256 0.000 0.755 689 L CB -0.092 42.106 42.059 0.232 0.000 0.904 689 L HN 0.245 nan 8.230 nan 0.000 0.435 690 L N -1.591 119.545 121.223 -0.146 0.000 2.017 690 L HA -0.258 4.083 4.340 0.001 0.000 0.208 690 L C 2.333 179.242 176.870 0.065 0.000 1.073 690 L CA 1.771 56.515 54.840 -0.161 0.000 0.745 690 L CB -0.681 41.252 42.059 -0.210 0.000 0.894 690 L HN 0.483 nan 8.230 nan 0.000 0.432 691 W N 1.396 122.718 121.300 0.035 0.000 2.338 691 W HA -0.225 4.435 4.660 -0.000 0.000 0.304 691 W C 2.405 178.957 176.519 0.054 0.000 1.212 691 W CA 1.764 59.187 57.345 0.129 0.000 1.264 691 W CB 0.002 29.580 29.460 0.196 0.000 1.142 691 W HN 0.105 nan 8.180 nan 0.000 0.512 692 E N -0.047 120.344 120.200 0.319 0.000 2.110 692 E HA -0.247 4.103 4.350 0.001 0.000 0.193 692 E C 2.079 178.616 176.600 -0.104 0.000 0.988 692 E CA 1.717 58.224 56.400 0.177 0.000 0.804 692 E CB -0.419 29.473 29.700 0.321 0.000 0.745 692 E HN 0.414 nan 8.360 nan 0.000 0.458 693 I N 0.099 120.525 120.570 -0.241 0.000 2.233 693 I HA -0.217 3.953 4.170 0.001 0.000 0.243 693 I C 1.636 177.389 176.117 -0.607 0.000 1.093 693 I CA 0.959 61.975 61.300 -0.473 0.000 1.380 693 I CB -0.151 37.410 38.000 -0.732 0.000 1.067 693 I HN 0.034 nan 8.210 nan 0.000 0.413 694 F N 0.625 120.476 119.950 -0.164 0.000 2.771 694 F HA -0.066 4.461 4.527 0.000 0.000 0.299 694 F C 2.258 177.870 175.800 -0.313 0.000 1.177 694 F CA 0.926 58.800 58.000 -0.209 0.000 1.450 694 F CB -0.959 37.931 39.000 -0.183 0.000 1.114 694 F HN 0.139 nan 8.300 nan 0.000 0.587 695 T N -3.473 110.861 114.554 -0.367 0.000 3.085 695 T HA 0.261 4.612 4.350 0.001 0.000 0.264 695 T C 0.640 175.194 174.700 -0.244 0.000 1.019 695 T CA -0.176 61.672 62.100 -0.420 0.000 0.910 695 T CB -0.586 67.769 68.868 -0.855 0.000 1.059 695 T HN 0.156 nan 8.240 nan 0.000 0.542 696 L N 0.991 122.100 121.223 -0.189 0.000 3.677 696 L HA -0.193 4.148 4.340 0.001 0.000 0.464 696 L C 1.143 177.974 176.870 -0.065 0.000 1.278 696 L CA 0.568 55.339 54.840 -0.114 0.000 0.806 696 L CB -2.342 39.663 42.059 -0.091 0.000 1.610 696 L HN 0.760 nan 8.230 nan 0.000 0.867 697 G N -1.326 107.451 108.800 -0.038 0.000 2.131 697 G HA2 -0.064 3.896 3.960 0.001 0.000 0.201 697 G HA3 -0.064 3.896 3.960 0.001 0.000 0.201 697 G C 0.499 175.448 174.900 0.081 0.000 1.000 697 G CA -0.081 45.043 45.100 0.042 0.000 0.680 697 G HN 1.087 nan 8.290 nan 0.000 0.514 698 G N -0.097 108.725 108.800 0.036 0.000 2.544 698 G HA2 0.486 4.447 3.960 0.001 0.000 0.242 698 G HA3 0.486 4.447 3.960 0.001 0.000 0.242 698 G C 0.416 175.560 174.900 0.408 0.000 1.247 698 G CA 0.875 46.055 45.100 0.134 0.000 0.840 698 G HN 1.230 nan 8.290 nan 0.000 0.578 699 S N 2.483 118.395 115.700 0.354 0.000 2.422 699 S HA 0.494 4.965 4.470 0.001 0.000 0.298 699 S C -1.964 172.729 174.600 0.156 0.000 1.118 699 S CA -1.489 56.877 58.200 0.276 0.000 1.083 699 S CB 1.011 64.321 63.200 0.184 0.000 0.971 699 S HN 0.476 nan 8.310 nan 0.000 0.478 700 P HA 0.172 nan 4.420 nan 0.000 0.276 700 P C -0.901 176.176 177.300 -0.371 0.000 1.230 700 P CA -0.003 62.688 63.100 -0.682 0.000 0.776 700 P CB -0.040 31.046 31.700 -1.024 0.000 0.888 701 Y N 0.055 120.164 120.300 -0.319 0.000 3.078 701 Y HA -0.156 4.394 4.550 0.000 0.000 0.202 701 Y C -1.539 174.293 175.900 -0.114 0.000 1.322 701 Y CA -0.167 57.809 58.100 -0.207 0.000 1.118 701 Y CB -2.713 35.600 38.460 -0.245 0.000 1.343 701 Y HN 0.412 nan 8.280 nan 0.000 0.499 702 P HA 0.250 nan 4.420 nan 0.000 0.267 702 P C 1.180 178.506 177.300 0.043 0.000 1.209 702 P CA 1.699 64.833 63.100 0.056 0.000 0.763 702 P CB 1.280 33.018 31.700 0.063 0.000 0.816 703 G N 2.094 110.912 108.800 0.030 0.000 2.175 703 G HA2 -0.205 3.756 3.960 0.001 0.000 0.244 703 G HA3 -0.205 3.756 3.960 0.001 0.000 0.244 703 G C -0.062 174.828 174.900 -0.017 0.000 0.982 703 G CA -0.158 44.948 45.100 0.010 0.000 0.641 703 G HN 0.516 nan 8.290 nan 0.000 0.527 704 V N 4.012 123.908 119.914 -0.029 0.000 2.353 704 V HA 0.412 4.532 4.120 0.001 0.000 0.264 704 V C -0.917 175.094 176.094 -0.139 0.000 1.049 704 V CA -1.140 61.100 62.300 -0.100 0.000 0.896 704 V CB 1.099 32.826 31.823 -0.160 0.000 1.025 704 V HN 0.297 nan 8.190 nan 0.000 0.475 705 P HA 0.188 nan 4.420 nan 0.000 0.274 705 P C 1.223 178.333 177.300 -0.316 0.000 1.246 705 P CA -0.220 62.780 63.100 -0.167 0.000 0.795 705 P CB 1.405 33.048 31.700 -0.094 0.000 1.006 706 V N 0.856 120.508 119.914 -0.437 0.000 2.278 706 V HA -0.333 3.787 4.120 0.001 0.000 0.251 706 V C 3.076 178.563 176.094 -1.012 0.000 1.062 706 V CA 3.153 64.952 62.300 -0.836 0.000 1.038 706 V CB -2.236 28.886 31.823 -1.169 0.000 0.646 706 V HN 0.738 nan 8.190 nan 0.000 0.447 707 E N -0.260 119.640 120.200 -0.501 0.000 2.110 707 E HA -0.270 4.081 4.350 0.001 0.000 0.193 707 E C 2.007 178.501 176.600 -0.177 0.000 0.988 707 E CA 1.416 57.681 56.400 -0.225 0.000 0.804 707 E CB -0.451 29.255 29.700 0.010 0.000 0.745 707 E HN 0.736 nan 8.360 nan 0.000 0.458 708 E N -0.408 119.658 120.200 -0.224 0.000 2.107 708 E HA -0.044 4.306 4.350 0.001 0.000 0.191 708 E C 2.243 178.689 176.600 -0.256 0.000 0.982 708 E CA 0.969 57.255 56.400 -0.190 0.000 0.809 708 E CB -0.292 29.300 29.700 -0.181 0.000 0.756 708 E HN 0.488 nan 8.360 nan 0.000 0.459 709 L N 0.521 121.512 121.223 -0.386 0.000 2.017 709 L HA -0.142 4.198 4.340 0.001 0.000 0.208 709 L C 2.116 178.899 176.870 -0.144 0.000 1.073 709 L CA 1.478 56.061 54.840 -0.429 0.000 0.745 709 L CB -0.535 41.215 42.059 -0.515 0.000 0.894 709 L HN -0.101 nan 8.230 nan 0.000 0.432 710 F N 0.614 120.489 119.950 -0.126 0.000 2.091 710 F HA -0.237 4.290 4.527 0.001 0.000 0.299 710 F C 2.633 178.446 175.800 0.022 0.000 1.103 710 F CA 1.693 59.714 58.000 0.034 0.000 1.228 710 F CB -1.251 37.793 39.000 0.074 0.000 0.984 710 F HN 0.207 nan 8.300 nan 0.000 0.477 711 K N 0.501 120.986 120.400 0.141 0.000 2.026 711 K HA -0.150 4.170 4.320 0.001 0.000 0.208 711 K C 2.224 178.824 176.600 -0.001 0.000 1.048 711 K CA 1.039 57.350 56.287 0.041 0.000 0.929 711 K CB -0.351 32.146 32.500 -0.005 0.000 0.713 711 K HN 0.225 nan 8.250 nan 0.000 0.439 712 L N 1.027 122.204 121.223 -0.077 0.000 2.012 712 L HA -0.243 4.098 4.340 0.001 0.000 0.210 712 L C 2.435 179.321 176.870 0.027 0.000 1.073 712 L CA 1.226 55.999 54.840 -0.113 0.000 0.748 712 L CB -0.398 41.445 42.059 -0.360 0.000 0.891 712 L HN 0.275 nan 8.230 nan 0.000 0.431 713 L N -0.500 120.757 121.223 0.057 0.000 2.017 713 L HA -0.243 4.098 4.340 0.001 0.000 0.208 713 L C 2.614 179.574 176.870 0.150 0.000 1.073 713 L CA 1.408 56.338 54.840 0.150 0.000 0.745 713 L CB -0.529 41.657 42.059 0.212 0.000 0.894 713 L HN 0.230 nan 8.230 nan 0.000 0.432 714 K N 0.198 120.661 120.400 0.104 0.000 2.280 714 K HA -0.168 4.153 4.320 0.001 0.000 0.202 714 K C 1.420 178.028 176.600 0.014 0.000 1.047 714 K CA 1.126 57.414 56.287 0.001 0.000 0.942 714 K CB -0.094 32.358 32.500 -0.080 0.000 0.739 714 K HN 0.468 nan 8.250 nan 0.000 0.457 715 E N -0.193 120.031 120.200 0.041 0.000 2.465 715 E HA 0.043 4.394 4.350 0.001 0.000 0.191 715 E C 0.609 177.253 176.600 0.073 0.000 1.053 715 E CA 0.095 56.522 56.400 0.046 0.000 0.869 715 E CB 0.393 30.120 29.700 0.046 0.000 0.977 715 E HN 0.413 nan 8.360 nan 0.000 0.483 716 G N 2.524 111.377 108.800 0.088 0.000 2.179 716 G HA2 -0.332 3.629 3.960 0.001 0.000 0.257 716 G HA3 -0.332 3.629 3.960 0.001 0.000 0.257 716 G C 0.072 175.030 174.900 0.097 0.000 1.010 716 G CA 0.437 45.592 45.100 0.091 0.000 0.736 716 G HN 0.552 nan 8.290 nan 0.000 0.513 717 H N 0.819 119.913 119.070 0.040 0.000 2.848 717 H HA 0.461 5.017 4.556 0.000 0.000 0.341 717 H C 0.108 175.457 175.328 0.034 0.000 1.060 717 H CA 0.241 56.311 56.048 0.036 0.000 1.444 717 H CB 0.491 30.264 29.762 0.017 0.000 1.446 717 H HN 0.185 nan 8.280 nan 0.000 0.583 718 R N 4.767 124.872 120.500 -0.659 0.000 2.686 718 R HA 0.258 4.598 4.340 0.001 0.000 0.283 718 R C 0.047 175.999 176.300 -0.580 0.000 0.978 718 R CA -0.994 54.830 56.100 -0.461 0.000 0.897 718 R CB 1.698 31.935 30.300 -0.106 0.000 1.192 718 R HN 0.704 nan 8.270 nan 0.000 0.457 719 M N 1.483 120.811 119.600 -0.454 0.000 2.250 719 M HA 0.050 4.530 4.480 0.001 0.000 0.325 719 M C -0.070 176.302 176.300 0.121 0.000 1.084 719 M CA 0.337 55.474 55.300 -0.272 0.000 1.161 719 M CB 0.285 32.493 32.600 -0.654 0.000 1.481 719 M HN 0.313 nan 8.290 nan 0.000 0.449 720 D N 1.803 122.274 120.400 0.119 0.000 2.368 720 D HA 0.069 4.709 4.640 0.001 0.000 0.240 720 D C -0.066 176.280 176.300 0.076 0.000 1.169 720 D CA 0.074 54.132 54.000 0.095 0.000 0.906 720 D CB 0.487 41.323 40.800 0.060 0.000 1.187 720 D HN 0.327 nan 8.370 nan 0.000 0.435 721 K N 1.727 121.851 120.400 -0.460 0.000 2.379 721 K HA 0.181 4.502 4.320 0.001 0.000 0.284 721 K C -2.369 174.084 176.600 -0.245 0.000 1.044 721 K CA -1.218 54.587 56.287 -0.803 0.000 0.974 721 K CB 0.336 32.015 32.500 -1.368 0.000 0.962 721 K HN 0.113 nan 8.250 nan 0.000 0.474 722 P HA -0.008 nan 4.420 nan 0.000 0.272 722 P C -1.042 176.176 177.300 -0.136 0.000 1.240 722 P CA -0.418 62.602 63.100 -0.133 0.000 0.791 722 P CB 0.816 32.371 31.700 -0.242 0.000 0.978 723 S N 1.116 116.750 115.700 -0.110 0.000 2.565 723 S HA 0.235 4.705 4.470 0.001 0.000 0.274 723 S C 0.248 174.799 174.600 -0.082 0.000 1.309 723 S CA -0.525 57.620 58.200 -0.091 0.000 1.043 723 S CB -0.178 62.981 63.200 -0.068 0.000 0.939 723 S HN 0.548 nan 8.310 nan 0.000 0.504 724 N N -0.435 118.219 118.700 -0.076 0.000 2.862 724 N HA -0.155 4.585 4.740 0.001 0.000 0.246 724 N C -0.941 174.517 175.510 -0.085 0.000 1.101 724 N CA 0.805 53.820 53.050 -0.058 0.000 0.679 724 N CB -1.674 36.798 38.487 -0.025 0.000 0.986 724 N HN 0.815 nan 8.380 nan 0.000 0.557 725 C N 0.929 120.140 119.300 -0.149 0.000 2.811 725 C HA 0.511 4.972 4.460 0.001 0.000 0.352 725 C C 0.687 175.550 174.990 -0.211 0.000 1.098 725 C CA 0.108 58.965 59.018 -0.268 0.000 1.295 725 C CB 1.041 28.630 27.740 -0.252 0.000 1.758 725 C HN 0.506 nan 8.230 nan 0.000 0.488 726 T N 2.801 117.214 114.554 -0.235 0.000 2.860 726 T HA 0.194 4.545 4.350 0.001 0.000 0.299 726 T C 1.286 175.927 174.700 -0.098 0.000 1.045 726 T CA 0.343 62.355 62.100 -0.147 0.000 1.071 726 T CB 0.733 69.517 68.868 -0.139 0.000 0.985 726 T HN 0.868 nan 8.240 nan 0.000 0.537 727 N N 0.874 119.543 118.700 -0.051 0.000 2.289 727 N HA -0.174 4.567 4.740 0.001 0.000 0.184 727 N C 1.494 177.009 175.510 0.008 0.000 1.016 727 N CA 1.567 54.625 53.050 0.013 0.000 0.872 727 N CB -0.574 37.917 38.487 0.007 0.000 0.973 727 N HN 0.918 nan 8.380 nan 0.000 0.433 728 E N 0.861 121.035 120.200 -0.045 0.000 2.017 728 E HA -0.084 4.267 4.350 0.001 0.000 0.193 728 E C 1.922 178.466 176.600 -0.094 0.000 0.997 728 E CA 0.930 57.293 56.400 -0.062 0.000 0.804 728 E CB -0.188 29.474 29.700 -0.065 0.000 0.757 728 E HN 0.341 nan 8.360 nan 0.000 0.448 729 L N 0.169 121.304 121.223 -0.146 0.000 2.187 729 L HA -0.191 4.150 4.340 0.001 0.000 0.213 729 L C 2.528 179.297 176.870 -0.167 0.000 1.100 729 L CA 1.121 55.831 54.840 -0.217 0.000 0.765 729 L CB -0.436 41.330 42.059 -0.487 0.000 0.904 729 L HN 0.334 nan 8.230 nan 0.000 0.437 730 Y N -0.098 120.064 120.300 -0.229 0.000 2.263 730 Y HA -0.179 4.371 4.550 0.001 0.000 0.292 730 Y C 2.511 178.287 175.900 -0.207 0.000 1.130 730 Y CA 1.184 59.167 58.100 -0.195 0.000 1.179 730 Y CB 0.037 38.420 38.460 -0.127 0.000 0.998 730 Y HN 0.042 nan 8.280 nan 0.000 0.532 731 M N -0.367 119.076 119.600 -0.262 0.000 2.229 731 M HA -0.202 4.278 4.480 0.001 0.000 0.264 731 M C 2.333 178.436 176.300 -0.328 0.000 1.063 731 M CA 1.502 56.615 55.300 -0.311 0.000 1.114 731 M CB -1.254 31.262 32.600 -0.140 0.000 1.387 731 M HN 0.504 nan 8.290 nan 0.000 0.420 732 M N 0.021 119.461 119.600 -0.267 0.000 2.080 732 M HA -0.237 4.243 4.480 0.001 0.000 0.260 732 M C 2.153 178.203 176.300 -0.417 0.000 1.068 732 M CA 1.697 56.855 55.300 -0.236 0.000 1.109 732 M CB -0.065 32.455 32.600 -0.134 0.000 1.342 732 M HN 0.158 nan 8.290 nan 0.000 0.405 733 M N -0.394 118.841 119.600 -0.608 0.000 2.080 733 M HA -0.209 4.272 4.480 0.001 0.000 0.260 733 M C 2.070 177.509 176.300 -1.435 0.000 1.068 733 M CA 1.458 56.077 55.300 -1.134 0.000 1.109 733 M CB -0.537 31.351 32.600 -1.187 0.000 1.342 733 M HN 0.188 nan 8.290 nan 0.000 0.405 734 R N 0.693 120.595 120.500 -0.997 0.000 2.120 734 R HA -0.107 4.233 4.340 0.001 0.000 0.234 734 R C 1.579 177.674 176.300 -0.340 0.000 1.123 734 R CA 1.222 56.964 56.100 -0.597 0.000 0.975 734 R CB -1.209 28.782 30.300 -0.514 0.000 0.866 734 R HN 0.461 nan 8.270 nan 0.000 0.446 735 D N 0.287 120.493 120.400 -0.322 0.000 2.078 735 D HA -0.131 4.509 4.640 0.001 0.000 0.193 735 D C 1.962 178.198 176.300 -0.105 0.000 0.990 735 D CA 1.257 55.172 54.000 -0.142 0.000 0.827 735 D CB -0.431 40.287 40.800 -0.137 0.000 0.975 735 D HN 0.159 nan 8.370 nan 0.000 0.451 736 C N 0.359 119.503 119.300 -0.261 0.000 2.410 736 C HA -0.141 4.319 4.460 0.001 0.000 0.281 736 C C 1.836 176.803 174.990 -0.039 0.000 1.318 736 C CA -0.070 58.847 59.018 -0.169 0.000 1.776 736 C CB -1.143 26.423 27.740 -0.291 0.000 1.942 736 C HN 0.440 nan 8.230 nan 0.000 0.508 737 W N 0.077 121.181 121.300 -0.327 0.000 3.400 737 W HA 0.288 4.948 4.660 0.000 0.000 0.347 737 W C 0.893 177.402 176.519 -0.015 0.000 1.218 737 W CA -0.905 56.055 57.345 -0.641 0.000 1.837 737 W CB -1.740 27.191 29.460 -0.882 0.000 1.067 737 W HN 0.513 nan 8.180 nan 0.000 0.701 738 H N 0.159 119.373 119.070 0.240 0.000 2.848 738 H HA 0.299 4.856 4.556 0.001 0.000 0.341 738 H C 1.572 177.102 175.328 0.338 0.000 1.060 738 H CA 0.685 56.868 56.048 0.226 0.000 1.444 738 H CB 1.489 31.323 29.762 0.121 0.000 1.446 738 H HN 0.037 nan 8.280 nan 0.000 0.583 739 A N 4.470 127.460 122.820 0.283 0.000 1.883 739 A HA -0.097 4.223 4.320 0.001 0.000 0.217 739 A C 0.785 178.568 177.584 0.331 0.000 1.186 739 A CA 1.288 53.502 52.037 0.294 0.000 0.624 739 A CB -0.301 18.778 19.000 0.132 0.000 0.822 739 A HN 0.442 nan 8.150 nan 0.000 0.444 740 V N 1.313 121.542 119.914 0.524 0.000 2.405 740 V HA 0.121 4.241 4.120 0.001 0.000 0.264 740 V C -1.524 174.648 176.094 0.130 0.000 1.048 740 V CA -0.766 61.682 62.300 0.246 0.000 0.966 740 V CB 0.967 32.888 31.823 0.163 0.000 1.015 740 V HN 0.253 nan 8.190 nan 0.000 0.477 741 P HA -0.166 nan 4.420 nan 0.000 0.217 741 P C 1.677 178.989 177.300 0.020 0.000 1.148 741 P CA 1.619 64.767 63.100 0.079 0.000 0.828 741 P CB 0.140 31.878 31.700 0.063 0.000 0.783 742 S N -1.910 113.781 115.700 -0.014 0.000 2.515 742 S HA -0.079 4.392 4.470 0.001 0.000 0.231 742 S C 1.710 176.251 174.600 -0.099 0.000 0.987 742 S CA 0.656 58.832 58.200 -0.039 0.000 0.936 742 S CB -0.687 62.495 63.200 -0.029 0.000 0.766 742 S HN 0.118 nan 8.310 nan 0.000 0.528 743 Q N 0.870 120.550 119.800 -0.199 0.000 2.396 743 Q HA 0.255 4.595 4.340 0.001 0.000 0.209 743 Q C 0.409 176.271 176.000 -0.230 0.000 0.906 743 Q CA 0.234 55.831 55.803 -0.344 0.000 0.927 743 Q CB 0.097 28.296 28.738 -0.899 0.000 1.069 743 Q HN 0.629 nan 8.270 nan 0.000 0.523 744 R N 2.078 122.515 120.500 -0.105 0.000 2.694 744 R HA 0.170 4.510 4.340 0.001 0.000 0.268 744 R C -2.083 174.184 176.300 -0.056 0.000 1.061 744 R CA -1.273 54.818 56.100 -0.016 0.000 1.133 744 R CB -0.332 30.011 30.300 0.071 0.000 1.020 744 R HN 0.009 nan 8.270 nan 0.000 0.475 745 P HA 0.011 nan 4.420 nan 0.000 0.274 745 P C -0.377 176.840 177.300 -0.138 0.000 1.237 745 P CA -0.317 62.733 63.100 -0.083 0.000 0.793 745 P CB 0.833 32.491 31.700 -0.069 0.000 0.977 746 T N -1.810 112.673 114.554 -0.118 0.000 2.847 746 T HA 0.259 4.609 4.350 0.001 0.000 0.279 746 T C 1.047 175.634 174.700 -0.189 0.000 0.984 746 T CA -0.285 61.730 62.100 -0.142 0.000 0.988 746 T CB 0.019 68.855 68.868 -0.053 0.000 1.040 746 T HN 0.092 nan 8.240 nan 0.000 0.528 747 F N 0.292 120.205 119.950 -0.062 0.000 2.293 747 F HA 0.142 4.669 4.527 0.000 0.000 0.300 747 F C 2.530 178.271 175.800 -0.098 0.000 1.086 747 F CA 0.990 58.914 58.000 -0.127 0.000 1.375 747 F CB -0.417 38.487 39.000 -0.159 0.000 1.045 747 F HN 0.653 nan 8.300 nan 0.000 0.516 748 K N 0.266 120.720 120.400 0.090 0.000 2.057 748 K HA -0.206 4.114 4.320 0.001 0.000 0.207 748 K C 1.959 178.587 176.600 0.046 0.000 1.049 748 K CA 1.527 57.845 56.287 0.052 0.000 0.931 748 K CB -0.084 32.431 32.500 0.025 0.000 0.714 748 K HN 0.304 nan 8.250 nan 0.000 0.440 749 Q N 0.451 120.264 119.800 0.022 0.000 2.046 749 Q HA -0.116 4.224 4.340 0.001 0.000 0.200 749 Q C 2.264 178.292 176.000 0.046 0.000 0.975 749 Q CA 1.541 57.356 55.803 0.021 0.000 0.836 749 Q CB -0.123 28.610 28.738 -0.007 0.000 0.896 749 Q HN 0.292 nan 8.270 nan 0.000 0.428 750 L N 0.117 121.363 121.223 0.038 0.000 2.042 750 L HA -0.206 4.134 4.340 0.001 0.000 0.210 750 L C 2.361 179.324 176.870 0.155 0.000 1.076 750 L CA 0.799 55.695 54.840 0.093 0.000 0.749 750 L CB -0.579 41.516 42.059 0.059 0.000 0.893 750 L HN 0.098 nan 8.230 nan 0.000 0.432 751 V N -0.276 119.716 119.914 0.131 0.000 2.407 751 V HA -0.256 3.865 4.120 0.001 0.000 0.248 751 V C 2.380 178.638 176.094 0.274 0.000 1.055 751 V CA 1.762 64.175 62.300 0.188 0.000 1.049 751 V CB -0.481 31.390 31.823 0.080 0.000 0.662 751 V HN 0.468 nan 8.190 nan 0.000 0.455 752 E N -0.154 120.143 120.200 0.162 0.000 2.028 752 E HA -0.203 4.147 4.350 0.001 0.000 0.191 752 E C 2.042 178.703 176.600 0.101 0.000 0.988 752 E CA 1.410 57.884 56.400 0.123 0.000 0.799 752 E CB -0.216 29.528 29.700 0.074 0.000 0.755 752 E HN 0.591 nan 8.360 nan 0.000 0.447 753 D N 0.952 121.407 120.400 0.093 0.000 2.104 753 D HA -0.152 4.488 4.640 0.001 0.000 0.194 753 D C 2.179 178.531 176.300 0.086 0.000 0.994 753 D CA 0.932 54.974 54.000 0.070 0.000 0.830 753 D CB -0.206 40.631 40.800 0.062 0.000 0.959 753 D HN 0.133 nan 8.370 nan 0.000 0.452 754 L N 0.715 122.036 121.223 0.164 0.000 2.083 754 L HA -0.193 4.147 4.340 0.001 0.000 0.209 754 L C 2.246 179.144 176.870 0.046 0.000 1.083 754 L CA 0.935 55.895 54.840 0.200 0.000 0.752 754 L CB -0.324 41.971 42.059 0.393 0.000 0.899 754 L HN -0.043 nan 8.230 nan 0.000 0.433 755 D N 0.240 120.635 120.400 -0.007 0.000 2.092 755 D HA -0.238 4.402 4.640 0.001 0.000 0.193 755 D C 2.268 178.455 176.300 -0.188 0.000 0.994 755 D CA 1.392 55.185 54.000 -0.345 0.000 0.828 755 D CB 0.038 40.773 40.800 -0.110 0.000 0.963 755 D HN 0.095 nan 8.370 nan 0.000 0.450 756 R N 0.149 120.609 120.500 -0.067 0.000 2.082 756 R HA -0.119 4.221 4.340 0.001 0.000 0.234 756 R C 2.646 178.919 176.300 -0.045 0.000 1.136 756 R CA 1.655 57.729 56.100 -0.045 0.000 0.935 756 R CB -0.572 29.719 30.300 -0.014 0.000 0.842 756 R HN 0.245 nan 8.270 nan 0.000 0.430 757 I N 0.842 121.397 120.570 -0.024 0.000 2.194 757 I HA -0.311 3.859 4.170 0.001 0.000 0.246 757 I C 2.402 178.504 176.117 -0.026 0.000 1.093 757 I CA 1.328 62.617 61.300 -0.017 0.000 1.355 757 I CB -0.332 37.671 38.000 0.005 0.000 1.046 757 I HN 0.114 nan 8.210 nan 0.000 0.413 758 V N 1.140 121.026 119.914 -0.047 0.000 2.324 758 V HA -0.346 3.774 4.120 0.001 0.000 0.250 758 V C 2.708 178.768 176.094 -0.056 0.000 1.060 758 V CA 2.169 64.436 62.300 -0.054 0.000 1.042 758 V CB -1.045 30.693 31.823 -0.142 0.000 0.650 758 V HN 0.547 nan 8.190 nan 0.000 0.450 759 A N -0.706 122.070 122.820 -0.074 0.000 1.969 759 A HA -0.017 4.304 4.320 0.001 0.000 0.218 759 A C 1.926 179.489 177.584 -0.035 0.000 1.169 759 A CA 1.217 53.221 52.037 -0.056 0.000 0.635 759 A CB -0.379 18.584 19.000 -0.061 0.000 0.810 759 A HN 0.528 nan 8.150 nan 0.000 0.445 760 L N 0.296 121.500 121.223 -0.032 0.000 2.688 760 L HA 0.140 4.480 4.340 0.001 0.000 0.234 760 L C 0.126 176.983 176.870 -0.021 0.000 1.192 760 L CA -0.194 54.631 54.840 -0.025 0.000 0.984 760 L CB -0.247 41.798 42.059 -0.024 0.000 1.232 760 L HN 0.200 nan 8.230 nan 0.000 0.465 761 T N 0.000 114.543 114.554 -0.018 0.000 3.816 761 T HA 0.000 4.350 4.350 0.001 0.000 0.228 761 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 761 T CB 0.000 68.868 68.868 0.001 0.000 0.612 761 T HN 0.000 nan 8.240 nan 0.000 0.658