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 3ppk_1_A DATA FIRST_RESID 448 DATA SEQUENCE DDWEIPDGQI TVGQRIGSGS FGTVYKGKWH GDVAVKMLNV TAPTPQQLQA DATA SEQUENCE FKNEVGVLRK TRHVNILLFM GYSTKPQLAI VTQWCEGSSL YHHLHIIETK DATA SEQUENCE FEMIKLIDIA RQTAQGMDYL HAKSIIHRDL KSNNIFLHED LTVKIGDFGL DATA SEQUENCE ATVXXXXXXX XXXXXXXGSI LWMAPEVIRM QDKNPYSFQS DVYAFGIVLY DATA SEQUENCE ELMTGQLPYS NINNRDQIIF MVGRGYLSPD LSKVRSNCPK AMKRLMAECL DATA SEQUENCE KKKRDERPLF PQILASIELL ARSLPK 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 448 D HA 0.000 nan 4.640 nan 0.000 0.175 448 D C 0.000 175.831 176.300 -0.782 0.000 2.045 448 D CA 0.000 53.733 54.000 -0.445 0.000 0.868 448 D CB 0.000 40.658 40.800 -0.237 0.000 0.688 449 D N -0.634 119.463 120.400 -0.505 0.000 2.378 449 D HA 0.040 4.681 4.640 0.000 0.000 0.238 449 D C 0.371 176.339 176.300 -0.552 0.000 1.180 449 D CA 0.340 54.081 54.000 -0.432 0.000 0.895 449 D CB 0.384 41.093 40.800 -0.152 0.000 1.192 449 D HN 0.250 nan 8.370 nan 0.000 0.438 450 W N 0.307 121.643 121.300 0.059 0.000 2.862 450 W HA 0.192 4.852 4.660 0.000 0.000 0.376 450 W C 0.826 177.062 176.519 -0.472 0.000 1.028 450 W CA -0.614 56.704 57.345 -0.045 0.000 1.757 450 W CB 0.277 29.878 29.460 0.235 0.000 1.128 450 W HN 0.273 nan 8.180 nan 0.000 0.566 451 E N 1.529 121.463 120.200 -0.443 0.000 2.383 451 E HA 0.275 4.625 4.350 0.000 0.000 0.264 451 E C -0.503 175.893 176.600 -0.340 0.000 1.050 451 E CA 0.082 56.056 56.400 -0.710 0.000 0.896 451 E CB 0.707 30.175 29.700 -0.386 0.000 0.982 451 E HN 0.025 nan 8.360 nan 0.000 0.424 452 I N 5.370 125.742 120.570 -0.329 0.000 2.418 452 I HA 0.268 4.438 4.170 0.000 0.000 0.287 452 I C -2.268 173.781 176.117 -0.113 0.000 1.008 452 I CA -2.414 58.756 61.300 -0.216 0.000 1.104 452 I CB 1.833 39.560 38.000 -0.454 0.000 1.264 452 I HN 0.352 nan 8.210 nan 0.000 0.438 453 P HA 0.031 nan 4.420 nan 0.000 0.271 453 P C -0.711 176.584 177.300 -0.008 0.000 1.216 453 P CA -0.254 62.842 63.100 -0.007 0.000 0.776 453 P CB 0.456 32.171 31.700 0.025 0.000 0.881 454 D N 1.675 122.068 120.400 -0.013 0.000 2.472 454 D HA 0.203 4.843 4.640 0.000 0.000 0.248 454 D C 1.427 177.723 176.300 -0.006 0.000 1.174 454 D CA 2.059 56.049 54.000 -0.017 0.000 0.883 454 D CB -0.253 40.537 40.800 -0.017 0.000 1.149 454 D HN 0.626 nan 8.370 nan 0.000 0.488 455 G N 3.631 112.427 108.800 -0.007 0.000 2.391 455 G HA2 -0.268 3.692 3.960 0.000 0.000 0.204 455 G HA3 -0.268 3.692 3.960 0.000 0.000 0.204 455 G C 1.132 176.045 174.900 0.022 0.000 1.012 455 G CA 0.397 45.498 45.100 0.001 0.000 0.651 455 G HN 0.531 nan 8.290 nan 0.000 0.494 456 Q N 0.141 119.975 119.800 0.056 0.000 2.124 456 Q HA 0.091 4.431 4.340 0.000 0.000 0.202 456 Q C 1.078 177.195 176.000 0.195 0.000 0.977 456 Q CA 0.983 56.872 55.803 0.143 0.000 0.850 456 Q CB 0.083 28.990 28.738 0.282 0.000 0.901 456 Q HN 0.658 nan 8.270 nan 0.000 0.429 457 I N 1.713 122.334 120.570 0.085 0.000 2.416 457 I HA 0.037 4.207 4.170 0.000 0.000 0.288 457 I C -0.267 175.857 176.117 0.012 0.000 1.051 457 I CA -0.004 61.325 61.300 0.048 0.000 1.375 457 I CB 1.346 39.300 38.000 -0.077 0.000 1.407 457 I HN -0.108 nan 8.210 nan 0.000 0.516 458 T N 5.838 120.402 114.554 0.016 0.000 2.758 458 T HA 0.374 4.724 4.350 0.000 0.000 0.285 458 T C -0.091 174.582 174.700 -0.045 0.000 0.981 458 T CA -0.521 61.564 62.100 -0.024 0.000 0.965 458 T CB 1.471 70.325 68.868 -0.024 0.000 0.927 458 T HN 0.168 nan 8.240 nan 0.000 0.448 459 V N 3.563 123.428 119.914 -0.082 0.000 2.432 459 V HA 0.626 4.746 4.120 0.000 0.000 0.275 459 V C 0.961 177.010 176.094 -0.075 0.000 1.043 459 V CA 0.019 62.249 62.300 -0.117 0.000 0.925 459 V CB 1.241 32.898 31.823 -0.277 0.000 0.985 459 V HN 1.075 nan 8.190 nan 0.000 0.466 460 G N 3.020 111.808 108.800 -0.021 0.000 3.310 460 G HA2 0.221 4.181 3.960 0.000 0.000 0.176 460 G HA3 0.221 4.181 3.960 0.000 0.000 0.176 460 G C -0.110 174.856 174.900 0.110 0.000 1.307 460 G CA -0.338 44.766 45.100 0.006 0.000 0.935 460 G HN 0.472 nan 8.290 nan 0.000 0.628 461 Q N 0.679 120.526 119.800 0.079 0.000 2.315 461 Q HA 0.036 4.376 4.340 0.000 0.000 0.289 461 Q C 0.203 176.319 176.000 0.194 0.000 1.044 461 Q CA 0.209 56.080 55.803 0.113 0.000 0.920 461 Q CB 0.710 29.478 28.738 0.050 0.000 1.214 461 Q HN 0.392 nan 8.270 nan 0.000 0.392 462 R N 4.785 125.364 120.500 0.130 0.000 2.248 462 R HA 0.062 4.402 4.340 0.000 0.000 0.328 462 R C 1.231 177.475 176.300 -0.094 0.000 1.067 462 R CA -0.056 55.947 56.100 -0.162 0.000 0.924 462 R CB 0.110 30.313 30.300 -0.162 0.000 1.013 462 R HN 0.653 nan 8.270 nan 0.000 0.454 463 I N 1.021 121.535 120.570 -0.094 0.000 3.854 463 I HA 0.356 4.526 4.170 0.000 0.000 0.312 463 I C 0.458 176.561 176.117 -0.024 0.000 1.273 463 I CA 0.677 61.982 61.300 0.007 0.000 1.298 463 I CB 0.226 38.309 38.000 0.139 0.000 1.071 463 I HN 0.719 nan 8.210 nan 0.000 0.428 464 G N 0.739 109.486 108.800 -0.089 0.000 2.441 464 G HA2 0.220 4.180 3.960 0.000 0.000 0.222 464 G HA3 0.220 4.180 3.960 0.000 0.000 0.222 464 G C -1.530 173.327 174.900 -0.071 0.000 1.254 464 G CA -0.087 44.979 45.100 -0.057 0.000 0.959 464 G HN 0.220 nan 8.290 nan 0.000 0.474 465 S N -1.203 114.482 115.700 -0.026 0.000 2.600 465 S HA 0.915 5.385 4.470 0.000 0.000 0.300 465 S C 0.099 174.705 174.600 0.009 0.000 1.087 465 S CA 0.115 58.306 58.200 -0.016 0.000 0.965 465 S CB 1.691 64.880 63.200 -0.019 0.000 1.089 465 S HN 1.778 nan 8.310 nan 0.000 0.496 466 G N 0.568 109.379 108.800 0.018 0.000 2.692 466 G HA2 0.520 4.480 3.960 0.000 0.000 0.291 466 G HA3 0.520 4.480 3.960 0.000 0.000 0.291 466 G C -0.761 174.138 174.900 -0.002 0.000 1.423 466 G CA -0.704 44.413 45.100 0.030 0.000 0.843 466 G HN 0.891 nan 8.290 nan 0.000 0.486 467 S N -0.457 115.216 115.700 -0.045 0.000 2.673 467 S HA 0.167 4.637 4.470 0.000 0.000 0.308 467 S C 0.437 175.009 174.600 -0.048 0.000 1.246 467 S CA 0.623 58.697 58.200 -0.210 0.000 1.077 467 S CB -0.673 62.398 63.200 -0.215 0.000 0.814 467 S HN 1.435 nan 8.310 nan 0.000 0.503 468 F N 1.060 121.034 119.950 0.040 0.000 3.057 468 F HA -0.141 4.387 4.527 0.000 0.000 0.287 468 F C 1.124 176.964 175.800 0.066 0.000 0.834 468 F CA 0.761 58.792 58.000 0.051 0.000 1.147 468 F CB -1.801 37.235 39.000 0.060 0.000 1.245 468 F HN 1.236 nan 8.300 nan 0.000 0.509 469 G N -1.117 107.780 108.800 0.162 0.000 2.360 469 G HA2 0.496 4.456 3.960 0.000 0.000 0.276 469 G HA3 0.496 4.456 3.960 0.000 0.000 0.276 469 G C -1.199 173.757 174.900 0.093 0.000 1.256 469 G CA -0.096 45.091 45.100 0.145 0.000 0.890 469 G HN 0.051 nan 8.290 nan 0.000 0.486 470 T N 0.409 115.028 114.554 0.109 0.000 2.824 470 T HA 0.607 4.957 4.350 0.000 0.000 0.282 470 T C -0.203 174.500 174.700 0.004 0.000 0.993 470 T CA -0.376 61.732 62.100 0.012 0.000 0.967 470 T CB 1.799 70.668 68.868 0.001 0.000 0.960 470 T HN 0.672 nan 8.240 nan 0.000 0.441 471 V N 3.683 123.537 119.914 -0.100 0.000 2.509 471 V HA 0.491 4.611 4.120 0.000 0.000 0.284 471 V C -0.972 175.009 176.094 -0.188 0.000 1.047 471 V CA -0.661 61.627 62.300 -0.019 0.000 0.952 471 V CB 0.234 32.076 31.823 0.032 0.000 0.988 471 V HN 0.790 nan 8.190 nan 0.000 0.469 472 Y N 1.905 122.274 120.300 0.115 0.000 2.536 472 Y HA 0.494 5.044 4.550 0.000 0.000 0.347 472 Y C 0.213 176.183 175.900 0.117 0.000 1.000 472 Y CA -1.011 57.146 58.100 0.096 0.000 1.051 472 Y CB 1.870 40.360 38.460 0.050 0.000 1.259 472 Y HN 0.492 nan 8.280 nan 0.000 0.468 473 K N 1.065 121.575 120.400 0.182 0.000 2.249 473 K HA 0.637 4.957 4.320 0.000 0.000 0.280 473 K C -0.216 176.334 176.600 -0.085 0.000 1.033 473 K CA -0.114 56.086 56.287 -0.146 0.000 0.946 473 K CB 0.476 32.649 32.500 -0.545 0.000 1.005 473 K HN 0.924 nan 8.250 nan 0.000 0.469 474 G N 2.470 111.197 108.800 -0.121 0.000 2.725 474 G HA2 0.391 4.351 3.960 0.000 0.000 0.288 474 G HA3 0.391 4.351 3.960 0.000 0.000 0.288 474 G C -1.517 173.346 174.900 -0.062 0.000 1.399 474 G CA -0.693 44.375 45.100 -0.054 0.000 0.859 474 G HN 0.436 nan 8.290 nan 0.000 0.479 475 K N -0.096 120.296 120.400 -0.013 0.000 2.394 475 K HA 0.349 4.669 4.320 0.000 0.000 0.260 475 K C -2.028 174.641 176.600 0.115 0.000 0.967 475 K CA -0.494 55.796 56.287 0.006 0.000 0.855 475 K CB 2.740 35.217 32.500 -0.038 0.000 1.101 475 K HN 0.545 nan 8.250 nan 0.000 0.433 476 W N 4.219 125.459 121.300 -0.100 0.000 2.916 476 W HA 0.146 4.806 4.660 -0.000 0.000 0.317 476 W C -0.472 175.993 176.519 -0.089 0.000 1.047 476 W CA -0.146 57.106 57.345 -0.154 0.000 1.234 476 W CB 0.297 29.694 29.460 -0.105 0.000 1.143 476 W HN 0.722 nan 8.180 nan 0.000 0.372 477 H N 2.935 121.722 119.070 -0.472 0.000 2.626 477 H HA -0.110 4.446 4.556 0.000 0.000 0.317 477 H C 0.742 175.969 175.328 -0.168 0.000 1.140 477 H CA 2.220 58.019 56.048 -0.414 0.000 1.134 477 H CB -1.244 28.116 29.762 -0.671 0.000 1.486 477 H HN 1.243 nan 8.280 nan 0.000 0.417 478 G N -0.412 108.370 108.800 -0.029 0.000 2.483 478 G HA2 -0.132 3.828 3.960 0.000 0.000 0.521 478 G HA3 -0.132 3.828 3.960 0.000 0.000 0.521 478 G C -0.996 173.915 174.900 0.018 0.000 1.278 478 G CA -0.387 44.717 45.100 0.005 0.000 0.965 478 G HN 0.234 nan 8.290 nan 0.000 0.504 479 D N 0.507 120.912 120.400 0.007 0.000 2.458 479 D HA 0.427 5.067 4.640 0.000 0.000 0.243 479 D C 0.908 177.263 176.300 0.092 0.000 1.146 479 D CA 1.204 55.173 54.000 -0.051 0.000 0.877 479 D CB 1.324 42.053 40.800 -0.118 0.000 1.176 479 D HN 1.357 nan 8.370 nan 0.000 0.461 480 V N -1.395 118.563 119.914 0.074 0.000 3.114 480 V HA 0.864 4.984 4.120 0.000 0.000 0.308 480 V C -0.632 175.628 176.094 0.277 0.000 1.168 480 V CA -1.323 61.102 62.300 0.209 0.000 1.015 480 V CB 1.732 33.673 31.823 0.196 0.000 1.050 480 V HN 0.519 nan 8.190 nan 0.000 0.433 481 A N 1.896 124.923 122.820 0.346 0.000 2.301 481 A HA 0.852 5.173 4.320 0.000 0.000 0.312 481 A C -0.495 177.207 177.584 0.197 0.000 1.182 481 A CA -0.598 51.644 52.037 0.341 0.000 0.826 481 A CB 1.117 20.251 19.000 0.224 0.000 1.134 481 A HN 1.464 nan 8.150 nan 0.000 0.501 482 V N 3.045 123.085 119.914 0.210 0.000 2.483 482 V HA 0.403 4.523 4.120 0.000 0.000 0.297 482 V C -0.053 176.186 176.094 0.242 0.000 1.027 482 V CA -0.654 61.755 62.300 0.182 0.000 0.855 482 V CB 1.613 33.517 31.823 0.135 0.000 0.995 482 V HN 0.919 nan 8.190 nan 0.000 0.424 483 K N 4.974 125.503 120.400 0.215 0.000 2.274 483 K HA 0.728 5.048 4.320 0.000 0.000 0.262 483 K C -1.025 175.719 176.600 0.240 0.000 0.961 483 K CA -0.586 55.840 56.287 0.230 0.000 0.833 483 K CB 1.350 33.968 32.500 0.196 0.000 1.102 483 K HN 0.658 nan 8.250 nan 0.000 0.436 484 M N 5.115 124.866 119.600 0.251 0.000 2.364 484 M HA 0.310 4.790 4.480 0.000 0.000 0.334 484 M C -0.008 176.393 176.300 0.169 0.000 1.107 484 M CA -0.544 54.870 55.300 0.191 0.000 0.988 484 M CB 1.556 34.255 32.600 0.164 0.000 1.673 484 M HN 0.478 nan 8.290 nan 0.000 0.441 485 L N 3.295 124.586 121.223 0.114 0.000 2.928 485 L HA 0.394 4.734 4.340 0.000 0.000 0.246 485 L C -0.508 176.391 176.870 0.048 0.000 1.239 485 L CA -0.204 54.700 54.840 0.107 0.000 1.035 485 L CB -1.100 41.029 42.059 0.117 0.000 1.360 485 L HN 0.741 nan 8.230 nan 0.000 0.529 486 N N -1.107 117.620 118.700 0.044 0.000 2.961 486 N HA 0.268 5.008 4.740 0.000 0.000 0.245 486 N C -0.425 175.113 175.510 0.046 0.000 1.404 486 N CA -1.025 52.040 53.050 0.024 0.000 0.880 486 N CB 2.481 40.955 38.487 -0.022 0.000 1.461 486 N HN -0.153 nan 8.380 nan 0.000 0.510 487 V N -0.947 118.992 119.914 0.042 0.000 3.202 487 V HA -0.158 3.962 4.120 0.000 0.000 0.258 487 V C 0.439 176.538 176.094 0.008 0.000 1.750 487 V CA 0.854 63.169 62.300 0.024 0.000 1.639 487 V CB -2.194 29.649 31.823 0.034 0.000 0.838 487 V HN 1.158 nan 8.190 nan 0.000 0.434 488 T N 1.249 115.802 114.554 -0.002 0.000 0.541 488 T HA 0.049 4.399 4.350 0.000 0.000 0.774 488 T C 0.501 175.189 174.700 -0.019 0.000 0.992 488 T CA 0.781 62.877 62.100 -0.008 0.000 4.077 488 T CB -1.364 67.505 68.868 0.001 0.000 2.303 488 T HN 2.685 nan 8.240 nan 0.000 0.398 489 A N 2.322 125.131 122.820 -0.018 0.000 2.540 489 A HA 0.507 4.827 4.320 0.000 0.000 0.239 489 A C -1.458 176.110 177.584 -0.026 0.000 1.061 489 A CA -0.388 51.634 52.037 -0.025 0.000 0.758 489 A CB -0.598 18.392 19.000 -0.018 0.000 0.991 489 A HN 0.713 nan 8.150 nan 0.000 0.502 490 P HA 0.415 nan 4.420 nan 0.000 0.284 490 P C -0.269 177.012 177.300 -0.032 0.000 1.258 490 P CA -0.381 62.693 63.100 -0.043 0.000 0.824 490 P CB 0.888 32.539 31.700 -0.082 0.000 1.038 491 T N 2.113 116.653 114.554 -0.023 0.000 2.899 491 T HA 0.155 4.505 4.350 0.000 0.000 0.295 491 T C -1.378 173.304 174.700 -0.030 0.000 1.033 491 T CA -1.118 60.972 62.100 -0.018 0.000 1.084 491 T CB -0.247 68.618 68.868 -0.005 0.000 0.979 491 T HN 0.349 nan 8.240 nan 0.000 0.532 492 P HA -0.193 nan 4.420 nan 0.000 0.218 492 P C 1.498 178.771 177.300 -0.045 0.000 1.146 492 P CA 1.034 64.117 63.100 -0.030 0.000 0.813 492 P CB 0.251 31.939 31.700 -0.020 0.000 0.778 493 Q N 0.659 120.435 119.800 -0.040 0.000 2.045 493 Q HA -0.221 4.119 4.340 0.000 0.000 0.206 493 Q C 2.405 178.326 176.000 -0.132 0.000 0.991 493 Q CA 2.035 57.802 55.803 -0.059 0.000 0.851 493 Q CB -0.881 27.851 28.738 -0.010 0.000 0.911 493 Q HN 0.234 nan 8.270 nan 0.000 0.418 494 Q N -0.457 119.286 119.800 -0.095 0.000 2.020 494 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 494 Q C 2.082 178.021 176.000 -0.102 0.000 0.982 494 Q CA 1.030 56.762 55.803 -0.117 0.000 0.838 494 Q CB -0.444 28.262 28.738 -0.055 0.000 0.899 494 Q HN 0.354 nan 8.270 nan 0.000 0.423 495 L N 1.223 122.407 121.223 -0.065 0.000 2.021 495 L HA -0.244 4.096 4.340 0.000 0.000 0.215 495 L C 2.458 179.324 176.870 -0.007 0.000 1.074 495 L CA 1.915 56.744 54.840 -0.018 0.000 0.760 495 L CB -1.205 40.840 42.059 -0.023 0.000 0.889 495 L HN 0.319 nan 8.230 nan 0.000 0.433 496 Q N -0.501 119.257 119.800 -0.071 0.000 2.119 496 Q HA -0.061 4.279 4.340 0.000 0.000 0.201 496 Q C 2.144 178.050 176.000 -0.157 0.000 0.972 496 Q CA 1.827 57.574 55.803 -0.093 0.000 0.847 496 Q CB -0.195 28.488 28.738 -0.091 0.000 0.903 496 Q HN 0.427 nan 8.270 nan 0.000 0.433 497 A N -0.550 122.101 122.820 -0.282 0.000 1.930 497 A HA -0.109 4.211 4.320 0.000 0.000 0.217 497 A C 1.956 179.415 177.584 -0.210 0.000 1.175 497 A CA 1.212 52.966 52.037 -0.473 0.000 0.627 497 A CB -0.865 17.392 19.000 -1.238 0.000 0.815 497 A HN 0.500 nan 8.150 nan 0.000 0.443 498 F N 0.780 120.585 119.950 -0.242 0.000 2.060 498 F HA -0.112 4.415 4.527 0.000 0.000 0.295 498 F C 2.162 177.858 175.800 -0.172 0.000 1.120 498 F CA 1.998 59.905 58.000 -0.155 0.000 1.205 498 F CB -0.070 38.861 39.000 -0.116 0.000 0.986 498 F HN -0.009 nan 8.300 nan 0.000 0.470 499 K N 0.532 120.856 120.400 -0.127 0.000 2.147 499 K HA -0.213 4.107 4.320 0.000 0.000 0.205 499 K C 1.832 178.279 176.600 -0.255 0.000 1.049 499 K CA 1.313 57.457 56.287 -0.238 0.000 0.936 499 K CB -1.050 31.393 32.500 -0.095 0.000 0.722 499 K HN 0.332 nan 8.250 nan 0.000 0.446 500 N N 1.658 120.243 118.700 -0.192 0.000 2.013 500 N HA -0.207 4.533 4.740 0.000 0.000 0.195 500 N C 1.749 177.141 175.510 -0.198 0.000 1.051 500 N CA 1.941 54.893 53.050 -0.163 0.000 0.851 500 N CB -0.168 38.246 38.487 -0.120 0.000 1.044 500 N HN 0.305 nan 8.380 nan 0.000 0.422 501 E N -0.475 119.602 120.200 -0.206 0.000 2.058 501 E HA -0.144 4.207 4.350 0.000 0.000 0.194 501 E C 1.928 178.311 176.600 -0.361 0.000 0.997 501 E CA 1.401 57.686 56.400 -0.192 0.000 0.801 501 E CB -0.057 29.582 29.700 -0.102 0.000 0.746 501 E HN 0.205 nan 8.360 nan 0.000 0.450 502 V N 0.749 120.344 119.914 -0.532 0.000 2.282 502 V HA -0.272 3.848 4.120 0.000 0.000 0.249 502 V C 2.443 178.176 176.094 -0.602 0.000 1.057 502 V CA 2.076 63.952 62.300 -0.707 0.000 1.032 502 V CB -1.145 30.146 31.823 -0.886 0.000 0.645 502 V HN 0.541 nan 8.190 nan 0.000 0.447 503 G N -0.459 108.094 108.800 -0.412 0.000 2.442 503 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 503 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 503 G C 1.628 176.368 174.900 -0.266 0.000 1.141 503 G CA 1.343 46.275 45.100 -0.280 0.000 0.763 503 G HN 0.416 nan 8.290 nan 0.000 0.554 504 V N 0.625 120.375 119.914 -0.274 0.000 2.379 504 V HA -0.045 4.076 4.120 0.000 0.000 0.245 504 V C 2.875 178.740 176.094 -0.382 0.000 1.044 504 V CA 1.260 63.416 62.300 -0.241 0.000 1.036 504 V CB -0.355 31.384 31.823 -0.140 0.000 0.664 504 V HN 0.327 nan 8.190 nan 0.000 0.453 505 L N 0.494 121.385 121.223 -0.553 0.000 2.056 505 L HA -0.159 4.181 4.340 0.000 0.000 0.207 505 L C 2.699 179.183 176.870 -0.642 0.000 1.078 505 L CA 1.838 56.255 54.840 -0.705 0.000 0.749 505 L CB -0.620 40.908 42.059 -0.885 0.000 0.901 505 L HN 0.409 nan 8.230 nan 0.000 0.433 506 R N 0.341 120.405 120.500 -0.726 0.000 2.341 506 R HA -0.135 4.205 4.340 0.000 0.000 0.213 506 R C 1.620 177.835 176.300 -0.142 0.000 1.082 506 R CA 1.059 56.929 56.100 -0.382 0.000 1.017 506 R CB -0.377 29.802 30.300 -0.201 0.000 0.860 506 R HN 0.249 nan 8.270 nan 0.000 0.473 507 K N 0.747 121.045 120.400 -0.170 0.000 2.393 507 K HA 0.037 4.357 4.320 0.000 0.000 0.193 507 K C -0.169 176.423 176.600 -0.014 0.000 1.026 507 K CA 0.705 56.947 56.287 -0.075 0.000 1.064 507 K CB 0.890 33.335 32.500 -0.091 0.000 0.833 507 K HN 0.345 nan 8.250 nan 0.000 0.521 508 T N -0.676 113.850 114.554 -0.046 0.000 2.758 508 T HA 0.472 4.822 4.350 0.000 0.000 0.285 508 T C -0.323 174.410 174.700 0.055 0.000 0.981 508 T CA -0.916 61.237 62.100 0.089 0.000 0.965 508 T CB 1.457 70.280 68.868 -0.075 0.000 0.927 508 T HN -0.055 nan 8.240 nan 0.000 0.448 509 R N 2.515 123.090 120.500 0.126 0.000 2.625 509 R HA 0.370 4.710 4.340 0.000 0.000 0.286 509 R C -1.296 174.906 176.300 -0.163 0.000 1.406 509 R CA -0.677 55.423 56.100 0.001 0.000 1.052 509 R CB 0.847 31.186 30.300 0.066 0.000 1.203 509 R HN 0.816 nan 8.270 nan 0.000 0.502 510 H N 1.895 120.723 119.070 -0.404 0.000 3.123 510 H HA 0.019 4.575 4.556 0.000 0.000 0.346 510 H C 0.908 176.057 175.328 -0.298 0.000 1.138 510 H CA -0.319 55.408 56.048 -0.535 0.000 1.273 510 H CB 1.706 30.744 29.762 -1.206 0.000 1.926 510 H HN 0.232 nan 8.280 nan 0.000 0.524 511 V N 2.648 122.151 119.914 -0.685 0.000 2.250 511 V HA -0.317 3.803 4.120 0.000 0.000 0.253 511 V C 1.260 177.260 176.094 -0.157 0.000 1.065 511 V CA 2.448 64.524 62.300 -0.373 0.000 1.039 511 V CB -0.814 30.790 31.823 -0.364 0.000 0.647 511 V HN 0.656 nan 8.190 nan 0.000 0.446 512 N N 0.352 119.045 118.700 -0.011 0.000 2.449 512 N HA 0.199 4.939 4.740 0.000 0.000 0.191 512 N C -0.136 175.451 175.510 0.128 0.000 1.161 512 N CA 0.178 53.301 53.050 0.121 0.000 0.863 512 N CB 0.063 38.662 38.487 0.186 0.000 0.980 512 N HN 0.410 nan 8.380 nan 0.000 0.458 513 I N 1.307 121.938 120.570 0.103 0.000 2.406 513 I HA 0.174 4.344 4.170 0.000 0.000 0.290 513 I C -0.063 176.097 176.117 0.072 0.000 0.999 513 I CA -1.354 60.015 61.300 0.115 0.000 1.124 513 I CB 1.163 39.199 38.000 0.060 0.000 1.289 513 I HN -0.030 nan 8.210 nan 0.000 0.441 514 L N 6.975 128.285 121.223 0.145 0.000 2.700 514 L HA -0.065 4.275 4.340 0.000 0.000 0.276 514 L C 0.073 176.959 176.870 0.026 0.000 1.200 514 L CA 0.228 55.118 54.840 0.083 0.000 0.951 514 L CB -0.093 42.055 42.059 0.149 0.000 1.226 514 L HN 0.487 nan 8.230 nan 0.000 0.489 515 L N 7.195 128.401 121.223 -0.028 0.000 2.565 515 L HA 0.140 4.481 4.340 0.000 0.000 0.275 515 L C -0.364 176.495 176.870 -0.018 0.000 1.137 515 L CA 0.411 55.226 54.840 -0.042 0.000 0.915 515 L CB -0.462 41.551 42.059 -0.076 0.000 1.232 515 L HN 0.523 nan 8.230 nan 0.000 0.473 516 F N 6.038 125.886 119.950 -0.169 0.000 2.538 516 F HA 0.150 4.677 4.527 -0.000 0.000 0.371 516 F C 0.861 176.523 175.800 -0.230 0.000 1.087 516 F CA 0.343 58.224 58.000 -0.197 0.000 1.250 516 F CB 0.681 39.516 39.000 -0.274 0.000 1.110 516 F HN 0.694 nan 8.300 nan 0.000 0.570 517 M N 3.968 123.030 119.600 -0.897 0.000 2.638 517 M HA 0.354 4.834 4.480 0.000 0.000 0.256 517 M C 0.698 176.442 176.300 -0.926 0.000 1.282 517 M CA 0.580 55.474 55.300 -0.676 0.000 1.155 517 M CB 0.716 33.218 32.600 -0.162 0.000 1.345 517 M HN 0.806 nan 8.290 nan 0.000 0.523 518 G N -0.197 107.844 108.800 -1.265 0.000 2.320 518 G HA2 0.387 4.347 3.960 0.000 0.000 0.296 518 G HA3 0.387 4.347 3.960 0.000 0.000 0.296 518 G C -2.352 172.419 174.900 -0.215 0.000 1.306 518 G CA -0.756 43.908 45.100 -0.727 0.000 0.836 518 G HN 0.244 nan 8.290 nan 0.000 0.517 519 Y N -1.703 118.570 120.300 -0.046 0.000 2.597 519 Y HA 0.882 5.432 4.550 -0.000 0.000 0.340 519 Y C -0.463 175.498 175.900 0.101 0.000 1.097 519 Y CA -1.089 57.086 58.100 0.126 0.000 1.037 519 Y CB 1.784 40.404 38.460 0.266 0.000 1.305 519 Y HN 1.016 nan 8.280 nan 0.000 0.463 520 S N 0.040 115.937 115.700 0.328 0.000 2.541 520 S HA 0.572 5.042 4.470 0.000 0.000 0.280 520 S C 0.013 174.732 174.600 0.198 0.000 1.112 520 S CA 0.116 58.404 58.200 0.146 0.000 0.925 520 S CB 1.480 64.670 63.200 -0.016 0.000 1.067 520 S HN 1.191 nan 8.310 nan 0.000 0.479 521 T N 1.722 116.344 114.554 0.114 0.000 2.987 521 T HA 0.252 4.602 4.350 0.000 0.000 0.248 521 T C 1.331 176.004 174.700 -0.046 0.000 0.997 521 T CA -0.144 61.943 62.100 -0.022 0.000 1.013 521 T CB -0.306 68.593 68.868 0.053 0.000 1.077 521 T HN 0.578 nan 8.240 nan 0.000 0.483 522 K N 2.251 122.643 120.400 -0.013 0.000 2.001 522 K HA -0.049 4.271 4.320 0.000 0.000 0.214 522 K C -0.268 176.312 176.600 -0.035 0.000 1.050 522 K CA 2.005 58.280 56.287 -0.020 0.000 0.934 522 K CB -1.215 31.278 32.500 -0.013 0.000 0.718 522 K HN 0.411 nan 8.250 nan 0.000 0.443 523 P HA -0.029 nan 4.420 nan 0.000 0.216 523 P C -0.081 177.184 177.300 -0.059 0.000 1.154 523 P CA 1.070 64.142 63.100 -0.046 0.000 0.857 523 P CB 0.431 32.102 31.700 -0.048 0.000 0.787 524 Q N -0.944 118.813 119.800 -0.072 0.000 2.353 524 Q HA 0.402 4.742 4.340 0.000 0.000 0.275 524 Q C -1.001 174.916 176.000 -0.138 0.000 1.029 524 Q CA -0.725 55.024 55.803 -0.091 0.000 0.848 524 Q CB 2.312 31.012 28.738 -0.064 0.000 1.390 524 Q HN -0.037 nan 8.270 nan 0.000 0.401 525 L N 2.038 123.109 121.223 -0.253 0.000 2.654 525 L HA 0.311 4.651 4.340 0.000 0.000 0.271 525 L C -0.138 176.631 176.870 -0.169 0.000 1.169 525 L CA 0.231 54.745 54.840 -0.542 0.000 0.947 525 L CB -0.185 41.372 42.059 -0.837 0.000 1.232 525 L HN 0.591 nan 8.230 nan 0.000 0.486 526 A N 5.897 128.771 122.820 0.091 0.000 2.449 526 A HA 0.818 5.138 4.320 0.000 0.000 0.302 526 A C -0.824 177.038 177.584 0.463 0.000 1.048 526 A CA -0.517 51.678 52.037 0.264 0.000 0.708 526 A CB 1.355 20.422 19.000 0.112 0.000 1.274 526 A HN 0.589 nan 8.150 nan 0.000 0.410 527 I N 1.883 122.666 120.570 0.356 0.000 2.433 527 I HA 0.470 4.640 4.170 0.000 0.000 0.292 527 I C -0.808 175.412 176.117 0.172 0.000 1.001 527 I CA -0.939 60.538 61.300 0.294 0.000 1.119 527 I CB 2.058 40.207 38.000 0.248 0.000 1.289 527 I HN 0.317 nan 8.210 nan 0.000 0.438 528 V N 4.943 124.902 119.914 0.075 0.000 2.448 528 V HA 0.565 4.685 4.120 0.000 0.000 0.295 528 V C 0.208 176.260 176.094 -0.071 0.000 1.025 528 V CA -0.346 61.932 62.300 -0.036 0.000 0.859 528 V CB 1.701 33.398 31.823 -0.211 0.000 0.988 528 V HN 0.916 nan 8.190 nan 0.000 0.431 529 T N 1.297 115.860 114.554 0.015 0.000 2.858 529 T HA 0.589 4.939 4.350 0.000 0.000 0.285 529 T C -0.266 174.461 174.700 0.046 0.000 1.052 529 T CA -0.844 61.259 62.100 0.005 0.000 1.009 529 T CB 1.763 70.655 68.868 0.039 0.000 1.241 529 T HN 0.731 nan 8.240 nan 0.000 0.542 530 Q N 0.351 120.163 119.800 0.019 0.000 2.584 530 Q HA 0.088 4.428 4.340 0.000 0.000 0.235 530 Q C -0.786 175.279 176.000 0.108 0.000 1.079 530 Q CA -0.802 55.032 55.803 0.051 0.000 0.977 530 Q CB 0.754 29.465 28.738 -0.045 0.000 1.293 530 Q HN 0.784 nan 8.270 nan 0.000 0.553 531 W N 1.634 122.913 121.300 -0.035 0.000 2.478 531 W HA 0.469 5.129 4.660 -0.000 0.000 0.318 531 W C -1.872 174.673 176.519 0.044 0.000 1.062 531 W CA -1.127 56.211 57.345 -0.012 0.000 1.210 531 W CB 1.638 31.114 29.460 0.026 0.000 1.325 531 W HN 0.674 nan 8.180 nan 0.000 0.496 532 C N 5.424 124.277 119.300 -0.745 0.000 2.264 532 C HA 0.207 4.667 4.460 0.000 0.000 0.322 532 C C 0.295 174.858 174.990 -0.712 0.000 1.210 532 C CA -0.600 58.180 59.018 -0.396 0.000 1.539 532 C CB 0.188 27.819 27.740 -0.182 0.000 2.167 532 C HN 0.616 nan 8.230 nan 0.000 0.463 533 E N 1.577 121.627 120.200 -0.250 0.000 2.354 533 E HA 0.497 4.847 4.350 0.000 0.000 0.269 533 E C 0.510 177.110 176.600 -0.000 0.000 1.036 533 E CA 1.220 57.616 56.400 -0.006 0.000 0.876 533 E CB 0.639 30.489 29.700 0.250 0.000 1.009 533 E HN 1.170 nan 8.360 nan 0.000 0.416 534 G N 2.506 111.324 108.800 0.031 0.000 3.402 534 G HA2 -0.156 3.804 3.960 0.000 0.000 0.686 534 G HA3 -0.156 3.804 3.960 0.000 0.000 0.686 534 G C 0.051 175.023 174.900 0.120 0.000 0.983 534 G CA -0.067 45.095 45.100 0.103 0.000 0.821 534 G HN 0.589 nan 8.290 nan 0.000 0.500 535 S N 0.606 116.362 115.700 0.094 0.000 2.596 535 S HA 0.785 5.255 4.470 0.000 0.000 0.262 535 S C 1.697 176.473 174.600 0.294 0.000 1.218 535 S CA 0.601 58.861 58.200 0.099 0.000 0.998 535 S CB 0.162 63.278 63.200 -0.140 0.000 1.060 535 S HN 2.303 nan 8.310 nan 0.000 0.552 536 S N 0.872 116.724 115.700 0.254 0.000 2.576 536 S HA 0.113 4.583 4.470 0.000 0.000 0.272 536 S C 1.175 175.900 174.600 0.209 0.000 1.352 536 S CA -0.456 57.800 58.200 0.093 0.000 1.021 536 S CB 0.291 63.422 63.200 -0.116 0.000 0.887 536 S HN 0.627 nan 8.310 nan 0.000 0.542 537 L N 1.300 122.562 121.223 0.064 0.000 2.079 537 L HA -0.065 4.275 4.340 0.000 0.000 0.210 537 L C 2.087 179.022 176.870 0.108 0.000 1.081 537 L CA 1.837 56.714 54.840 0.062 0.000 0.752 537 L CB -1.331 40.687 42.059 -0.068 0.000 0.896 537 L HN 0.887 nan 8.230 nan 0.000 0.433 538 Y N -0.691 119.624 120.300 0.025 0.000 2.070 538 Y HA -0.361 4.189 4.550 0.000 0.000 0.280 538 Y C 2.898 178.868 175.900 0.118 0.000 1.148 538 Y CA 2.387 60.557 58.100 0.116 0.000 1.125 538 Y CB -0.521 38.018 38.460 0.130 0.000 0.975 538 Y HN 0.397 nan 8.280 nan 0.000 0.492 539 H N -0.901 118.289 119.070 0.200 0.000 2.319 539 H HA -0.223 4.333 4.556 0.000 0.000 0.299 539 H C 2.207 177.515 175.328 -0.034 0.000 1.092 539 H CA 2.240 58.339 56.048 0.083 0.000 1.302 539 H CB -0.439 29.379 29.762 0.093 0.000 1.373 539 H HN 0.496 nan 8.280 nan 0.000 0.497 540 H N -0.149 118.954 119.070 0.056 0.000 2.289 540 H HA -0.151 4.405 4.556 0.000 0.000 0.296 540 H C 2.495 177.751 175.328 -0.120 0.000 1.091 540 H CA 1.693 57.754 56.048 0.021 0.000 1.274 540 H CB 0.026 29.934 29.762 0.244 0.000 1.364 540 H HN 0.264 nan 8.280 nan 0.000 0.490 541 L N -0.019 121.136 121.223 -0.113 0.000 2.044 541 L HA -0.121 4.219 4.340 0.000 0.000 0.205 541 L C 2.161 178.723 176.870 -0.513 0.000 1.075 541 L CA 1.708 56.311 54.840 -0.395 0.000 0.747 541 L CB -0.695 40.929 42.059 -0.725 0.000 0.903 541 L HN 0.395 nan 8.230 nan 0.000 0.435 542 H N -2.234 116.668 119.070 -0.280 0.000 2.705 542 H HA 0.279 4.835 4.556 0.000 0.000 0.269 542 H C 1.568 176.731 175.328 -0.276 0.000 0.998 542 H CA 0.162 56.012 56.048 -0.329 0.000 1.193 542 H CB 1.214 30.648 29.762 -0.547 0.000 1.485 542 H HN 0.158 nan 8.280 nan 0.000 0.521 543 I N 0.834 121.263 120.570 -0.236 0.000 3.341 543 I HA -0.035 4.135 4.170 0.000 0.000 0.243 543 I C 2.323 178.285 176.117 -0.258 0.000 1.094 543 I CA 0.543 61.708 61.300 -0.226 0.000 1.507 543 I CB -0.786 37.048 38.000 -0.277 0.000 1.441 543 I HN 0.066 nan 8.210 nan 0.000 0.465 544 I N -0.814 119.517 120.570 -0.399 0.000 3.578 544 I HA 0.162 4.332 4.170 0.000 0.000 0.295 544 I C -0.106 175.903 176.117 -0.179 0.000 1.280 544 I CA 0.310 61.444 61.300 -0.277 0.000 1.347 544 I CB -0.488 37.321 38.000 -0.319 0.000 1.051 544 I HN 0.271 nan 8.210 nan 0.000 0.460 545 E N 1.825 121.924 120.200 -0.169 0.000 2.271 545 E HA -0.151 4.199 4.350 0.000 0.000 0.223 545 E C -0.515 176.018 176.600 -0.112 0.000 1.223 545 E CA 0.476 56.806 56.400 -0.117 0.000 0.704 545 E CB -1.788 27.859 29.700 -0.088 0.000 1.194 545 E HN 0.537 nan 8.360 nan 0.000 0.375 546 T N 1.867 116.357 114.554 -0.107 0.000 2.784 546 T HA 0.060 4.410 4.350 0.000 0.000 0.291 546 T C 0.512 175.050 174.700 -0.270 0.000 0.942 546 T CA 0.013 61.978 62.100 -0.224 0.000 1.161 546 T CB 0.512 69.220 68.868 -0.266 0.000 0.885 546 T HN 0.075 nan 8.240 nan 0.000 0.534 547 K N 4.439 124.689 120.400 -0.250 0.000 2.219 547 K HA 0.218 4.538 4.320 0.000 0.000 0.280 547 K C -0.350 176.131 176.600 -0.198 0.000 1.104 547 K CA -0.145 56.053 56.287 -0.147 0.000 0.925 547 K CB 0.216 32.661 32.500 -0.092 0.000 1.261 547 K HN 0.458 nan 8.250 nan 0.000 0.445 548 F N 1.340 121.255 119.950 -0.058 0.000 2.406 548 F HA 0.086 4.613 4.527 0.000 0.000 0.327 548 F C 1.286 177.053 175.800 -0.054 0.000 1.153 548 F CA -0.285 57.677 58.000 -0.062 0.000 1.218 548 F CB 0.598 39.546 39.000 -0.086 0.000 1.215 548 F HN 0.356 nan 8.300 nan 0.000 0.570 549 E N 0.775 121.070 120.200 0.159 0.000 2.318 549 E HA 0.095 4.445 4.350 0.000 0.000 0.265 549 E C 0.782 177.418 176.600 0.059 0.000 1.069 549 E CA -0.592 55.852 56.400 0.074 0.000 0.893 549 E CB 1.007 30.734 29.700 0.046 0.000 1.076 549 E HN 0.554 nan 8.360 nan 0.000 0.414 550 M N 1.887 121.501 119.600 0.023 0.000 2.149 550 M HA -0.139 4.341 4.480 0.000 0.000 0.261 550 M C 1.317 177.615 176.300 -0.004 0.000 1.064 550 M CA 1.673 56.973 55.300 0.001 0.000 1.102 550 M CB -0.221 32.375 32.600 -0.007 0.000 1.369 550 M HN 0.632 nan 8.290 nan 0.000 0.408 551 I N -0.404 120.168 120.570 0.005 0.000 2.286 551 I HA -0.273 3.897 4.170 0.000 0.000 0.248 551 I C 2.424 178.539 176.117 -0.003 0.000 1.115 551 I CA 1.346 62.647 61.300 0.002 0.000 1.392 551 I CB -0.822 37.183 38.000 0.008 0.000 1.065 551 I HN 0.215 nan 8.210 nan 0.000 0.418 552 K N 0.552 120.957 120.400 0.009 0.000 2.076 552 K HA 0.017 4.337 4.320 0.000 0.000 0.204 552 K C 2.134 178.676 176.600 -0.097 0.000 1.051 552 K CA 1.212 57.496 56.287 -0.006 0.000 0.949 552 K CB -0.284 32.274 32.500 0.097 0.000 0.726 552 K HN 0.293 nan 8.250 nan 0.000 0.443 553 L N 0.521 121.690 121.223 -0.089 0.000 2.046 553 L HA -0.163 4.177 4.340 0.000 0.000 0.208 553 L C 2.439 179.240 176.870 -0.116 0.000 1.077 553 L CA 1.061 55.809 54.840 -0.153 0.000 0.747 553 L CB -0.363 41.639 42.059 -0.096 0.000 0.896 553 L HN 0.091 nan 8.230 nan 0.000 0.432 554 I N -0.142 120.391 120.570 -0.063 0.000 2.226 554 I HA -0.310 3.860 4.170 0.000 0.000 0.245 554 I C 2.169 178.271 176.117 -0.024 0.000 1.100 554 I CA 1.441 62.721 61.300 -0.033 0.000 1.374 554 I CB -0.267 37.726 38.000 -0.013 0.000 1.057 554 I HN 0.291 nan 8.210 nan 0.000 0.413 555 D N 1.160 121.538 120.400 -0.037 0.000 2.117 555 D HA -0.181 4.459 4.640 0.000 0.000 0.197 555 D C 2.126 178.401 176.300 -0.043 0.000 0.987 555 D CA 1.398 55.380 54.000 -0.029 0.000 0.829 555 D CB -0.045 40.736 40.800 -0.032 0.000 0.961 555 D HN 0.274 nan 8.370 nan 0.000 0.460 556 I N 0.294 120.803 120.570 -0.102 0.000 2.264 556 I HA -0.268 3.902 4.170 0.000 0.000 0.248 556 I C 2.400 178.487 176.117 -0.049 0.000 1.111 556 I CA 1.080 62.304 61.300 -0.127 0.000 1.382 556 I CB -0.260 37.580 38.000 -0.267 0.000 1.060 556 I HN 0.054 nan 8.210 nan 0.000 0.418 557 A N 0.493 123.298 122.820 -0.024 0.000 1.873 557 A HA -0.200 4.120 4.320 0.000 0.000 0.215 557 A C 2.475 180.181 177.584 0.204 0.000 1.186 557 A CA 1.330 53.417 52.037 0.084 0.000 0.616 557 A CB -0.564 18.463 19.000 0.044 0.000 0.823 557 A HN 0.280 nan 8.150 nan 0.000 0.442 558 R N -0.430 120.137 120.500 0.112 0.000 2.091 558 R HA -0.173 4.167 4.340 0.000 0.000 0.238 558 R C 2.383 178.727 176.300 0.074 0.000 1.136 558 R CA 1.904 58.061 56.100 0.096 0.000 0.959 558 R CB -0.306 30.027 30.300 0.054 0.000 0.856 558 R HN 0.704 nan 8.270 nan 0.000 0.437 559 Q N -0.998 118.833 119.800 0.053 0.000 2.079 559 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 559 Q C 1.969 177.994 176.000 0.041 0.000 0.974 559 Q CA 1.982 57.810 55.803 0.041 0.000 0.840 559 Q CB 0.016 28.767 28.738 0.021 0.000 0.898 559 Q HN 0.380 nan 8.270 nan 0.000 0.430 560 T N 1.013 115.612 114.554 0.075 0.000 2.708 560 T HA -0.137 4.213 4.350 0.000 0.000 0.266 560 T C 1.949 176.638 174.700 -0.019 0.000 1.037 560 T CA 1.217 63.369 62.100 0.087 0.000 1.146 560 T CB -0.307 68.693 68.868 0.219 0.000 0.865 560 T HN 0.382 nan 8.240 nan 0.000 0.435 561 A N 1.251 124.097 122.820 0.043 0.000 1.940 561 A HA -0.203 4.117 4.320 0.000 0.000 0.219 561 A C 2.280 179.715 177.584 -0.249 0.000 1.176 561 A CA 1.993 53.900 52.037 -0.218 0.000 0.631 561 A CB -0.740 18.250 19.000 -0.016 0.000 0.814 561 A HN 0.422 nan 8.150 nan 0.000 0.446 562 Q N -0.219 119.519 119.800 -0.102 0.000 2.084 562 Q HA -0.033 4.307 4.340 0.000 0.000 0.202 562 Q C 1.967 177.854 176.000 -0.188 0.000 0.978 562 Q CA 2.143 57.902 55.803 -0.073 0.000 0.844 562 Q CB -0.934 27.836 28.738 0.053 0.000 0.898 562 Q HN 0.503 nan 8.270 nan 0.000 0.426 563 G N -0.323 108.371 108.800 -0.178 0.000 2.403 563 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 563 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 563 G C 1.259 175.978 174.900 -0.300 0.000 1.154 563 G CA 0.875 45.845 45.100 -0.217 0.000 0.784 563 G HN 0.251 nan 8.290 nan 0.000 0.538 564 M N 0.914 120.183 119.600 -0.551 0.000 2.132 564 M HA 0.005 4.485 4.480 0.000 0.000 0.263 564 M C 2.018 177.777 176.300 -0.901 0.000 1.065 564 M CA 0.906 55.632 55.300 -0.956 0.000 1.122 564 M CB -0.975 30.443 32.600 -1.970 0.000 1.365 564 M HN 0.148 nan 8.290 nan 0.000 0.411 565 D N -0.280 119.721 120.400 -0.665 0.000 2.104 565 D HA -0.224 4.416 4.640 0.000 0.000 0.194 565 D C 1.971 178.134 176.300 -0.229 0.000 0.994 565 D CA 1.293 55.093 54.000 -0.333 0.000 0.830 565 D CB -0.270 40.429 40.800 -0.168 0.000 0.959 565 D HN 0.394 nan 8.370 nan 0.000 0.452 566 Y N 0.976 121.057 120.300 -0.365 0.000 2.097 566 Y HA -0.202 4.348 4.550 0.000 0.000 0.282 566 Y C 2.340 178.121 175.900 -0.197 0.000 1.152 566 Y CA 1.700 59.608 58.100 -0.319 0.000 1.136 566 Y CB -0.458 37.660 38.460 -0.571 0.000 0.975 566 Y HN -0.011 nan 8.280 nan 0.000 0.498 567 L N -0.902 120.275 121.223 -0.077 0.000 2.042 567 L HA -0.301 4.039 4.340 0.000 0.000 0.210 567 L C 2.453 179.327 176.870 0.008 0.000 1.076 567 L CA 1.907 56.743 54.840 -0.005 0.000 0.749 567 L CB -0.823 41.305 42.059 0.116 0.000 0.893 567 L HN 0.412 nan 8.230 nan 0.000 0.432 568 H N -0.866 118.038 119.070 -0.277 0.000 2.395 568 H HA -0.043 4.513 4.556 0.000 0.000 0.299 568 H C 2.270 177.402 175.328 -0.328 0.000 1.070 568 H CA 0.605 56.355 56.048 -0.496 0.000 1.356 568 H CB 0.197 29.437 29.762 -0.870 0.000 1.401 568 H HN 0.377 nan 8.280 nan 0.000 0.524 569 A N 1.000 123.734 122.820 -0.142 0.000 2.125 569 A HA -0.106 4.214 4.320 0.000 0.000 0.219 569 A C 1.887 179.392 177.584 -0.132 0.000 1.156 569 A CA 1.086 53.048 52.037 -0.125 0.000 0.671 569 A CB -0.016 18.892 19.000 -0.153 0.000 0.794 569 A HN 0.192 nan 8.150 nan 0.000 0.459 570 K N -0.581 119.715 120.400 -0.173 0.000 2.358 570 K HA 0.197 4.517 4.320 0.000 0.000 0.197 570 K C 0.161 176.754 176.600 -0.012 0.000 1.025 570 K CA 0.556 56.752 56.287 -0.152 0.000 1.104 570 K CB 0.333 32.662 32.500 -0.286 0.000 0.855 570 K HN 0.329 nan 8.250 nan 0.000 0.531 571 S N 0.830 116.588 115.700 0.097 0.000 3.586 571 S HA -0.152 4.318 4.470 0.000 0.000 0.309 571 S C 0.083 174.808 174.600 0.208 0.000 1.195 571 S CA 0.397 58.737 58.200 0.233 0.000 0.895 571 S CB -1.530 61.746 63.200 0.127 0.000 0.983 571 S HN 0.318 nan 8.310 nan 0.000 0.563 572 I N 1.604 122.299 120.570 0.208 0.000 2.321 572 I HA 0.418 4.588 4.170 0.000 0.000 0.291 572 I C 0.234 176.558 176.117 0.345 0.000 0.998 572 I CA -0.393 61.037 61.300 0.217 0.000 1.227 572 I CB 1.110 39.216 38.000 0.176 0.000 1.368 572 I HN 0.164 nan 8.210 nan 0.000 0.466 573 I N 5.790 126.532 120.570 0.287 0.000 2.330 573 I HA 0.148 4.318 4.170 0.000 0.000 0.289 573 I C 1.296 177.551 176.117 0.231 0.000 1.001 573 I CA -0.459 61.034 61.300 0.323 0.000 1.193 573 I CB 1.186 39.328 38.000 0.237 0.000 1.345 573 I HN 0.660 nan 8.210 nan 0.000 0.461 574 H N 7.334 126.493 119.070 0.150 0.000 2.357 574 H HA -0.034 4.522 4.556 0.000 0.000 0.301 574 H C 1.022 176.312 175.328 -0.064 0.000 1.082 574 H CA 1.696 57.721 56.048 -0.038 0.000 1.342 574 H CB 0.404 30.073 29.762 -0.155 0.000 1.389 574 H HN 0.612 nan 8.280 nan 0.000 0.511 575 R N -0.575 120.064 120.500 0.232 0.000 3.994 575 R HA -0.195 4.145 4.340 0.000 0.000 0.403 575 R C -0.352 176.046 176.300 0.164 0.000 1.126 575 R CA 1.152 57.316 56.100 0.107 0.000 1.143 575 R CB -1.443 28.671 30.300 -0.310 0.000 1.695 575 R HN 0.350 nan 8.270 nan 0.000 0.555 576 D N -0.483 120.128 120.400 0.351 0.000 2.848 576 D HA 0.082 4.722 4.640 0.000 0.000 0.303 576 D C -0.636 175.618 176.300 -0.077 0.000 1.665 576 D CA -0.301 53.806 54.000 0.178 0.000 0.807 576 D CB 0.420 41.279 40.800 0.097 0.000 1.288 576 D HN 0.063 nan 8.370 nan 0.000 0.441 577 L N 2.459 123.528 121.223 -0.257 0.000 2.615 577 L HA 0.151 4.491 4.340 0.000 0.000 0.271 577 L C -0.119 176.482 176.870 -0.448 0.000 1.183 577 L CA 1.204 55.726 54.840 -0.530 0.000 0.933 577 L CB -0.470 41.415 42.059 -0.290 0.000 1.199 577 L HN 0.219 nan 8.230 nan 0.000 0.487 578 K N 1.107 121.105 120.400 -0.669 0.000 2.579 578 K HA 0.287 4.607 4.320 0.000 0.000 0.284 578 K C 0.627 176.804 176.600 -0.706 0.000 0.990 578 K CA -0.227 55.363 56.287 -1.162 0.000 0.880 578 K CB 0.973 32.323 32.500 -1.918 0.000 1.488 578 K HN 0.319 nan 8.250 nan 0.000 0.425 579 S N 0.359 115.779 115.700 -0.468 0.000 2.419 579 S HA -0.201 4.269 4.470 0.000 0.000 0.235 579 S C 1.145 175.619 174.600 -0.209 0.000 1.019 579 S CA 1.229 59.354 58.200 -0.125 0.000 0.982 579 S CB -0.693 62.655 63.200 0.247 0.000 0.789 579 S HN 0.618 nan 8.310 nan 0.000 0.490 580 N N 2.557 121.035 118.700 -0.368 0.000 2.223 580 N HA -0.024 4.716 4.740 0.000 0.000 0.185 580 N C 0.678 175.833 175.510 -0.591 0.000 1.016 580 N CA 1.131 53.936 53.050 -0.408 0.000 0.863 580 N CB -0.427 37.760 38.487 -0.500 0.000 0.983 580 N HN 0.479 nan 8.380 nan 0.000 0.429 581 N N 0.404 118.740 118.700 -0.606 0.000 2.236 581 N HA 0.193 4.933 4.740 0.000 0.000 0.196 581 N C -0.221 174.857 175.510 -0.720 0.000 1.114 581 N CA 0.045 52.715 53.050 -0.634 0.000 0.859 581 N CB 0.861 39.155 38.487 -0.322 0.000 0.982 581 N HN 0.224 nan 8.380 nan 0.000 0.493 582 I N 1.424 121.591 120.570 -0.671 0.000 2.307 582 I HA 0.244 4.414 4.170 0.000 0.000 0.287 582 I C -0.698 175.151 176.117 -0.447 0.000 1.054 582 I CA -0.525 60.527 61.300 -0.413 0.000 1.218 582 I CB 0.103 37.962 38.000 -0.236 0.000 1.398 582 I HN -0.224 nan 8.210 nan 0.000 0.475 583 F N 6.206 126.149 119.950 -0.011 0.000 2.408 583 F HA 0.400 4.927 4.527 0.000 0.000 0.344 583 F C 0.221 176.031 175.800 0.017 0.000 1.112 583 F CA -0.621 57.380 58.000 0.002 0.000 1.096 583 F CB 1.088 40.069 39.000 -0.033 0.000 1.129 583 F HN 0.281 nan 8.300 nan 0.000 0.486 584 L N 4.741 126.085 121.223 0.202 0.000 2.287 584 L HA 0.215 4.555 4.340 0.000 0.000 0.280 584 L C 0.048 177.011 176.870 0.154 0.000 1.055 584 L CA -0.349 54.564 54.840 0.121 0.000 0.863 584 L CB -0.002 42.071 42.059 0.023 0.000 1.245 584 L HN 0.657 nan 8.230 nan 0.000 0.432 585 H N 5.826 124.927 119.070 0.051 0.000 2.722 585 H HA 0.010 4.566 4.556 0.000 0.000 0.328 585 H C -0.020 175.329 175.328 0.035 0.000 1.067 585 H CA -0.027 56.035 56.048 0.023 0.000 1.447 585 H CB 0.916 30.682 29.762 0.007 0.000 1.469 585 H HN 0.579 nan 8.280 nan 0.000 0.544 586 E N 3.819 123.713 120.200 -0.509 0.000 2.294 586 E HA -0.286 4.064 4.350 0.000 0.000 0.228 586 E C 0.121 176.644 176.600 -0.128 0.000 1.253 586 E CA 1.254 57.436 56.400 -0.364 0.000 0.716 586 E CB -1.087 28.294 29.700 -0.531 0.000 1.184 586 E HN 0.861 nan 8.360 nan 0.000 0.374 587 D N -1.617 118.769 120.400 -0.024 0.000 3.067 587 D HA -0.228 4.412 4.640 0.000 0.000 0.216 587 D C 0.800 177.114 176.300 0.024 0.000 1.162 587 D CA 1.596 55.620 54.000 0.041 0.000 0.960 587 D CB -0.432 40.407 40.800 0.065 0.000 1.129 587 D HN 0.398 nan 8.370 nan 0.000 0.408 588 L N -3.359 117.862 121.223 -0.004 0.000 3.759 588 L HA 0.394 4.734 4.340 0.000 0.000 0.355 588 L C -0.604 176.272 176.870 0.010 0.000 1.271 588 L CA 0.255 55.095 54.840 0.001 0.000 1.142 588 L CB -0.473 41.589 42.059 0.005 0.000 1.474 588 L HN -0.107 nan 8.230 nan 0.000 0.624 589 T N 0.620 115.196 114.554 0.037 0.000 2.949 589 T HA 0.588 4.938 4.350 0.000 0.000 0.300 589 T C -0.280 174.468 174.700 0.079 0.000 0.988 589 T CA -0.387 61.753 62.100 0.067 0.000 0.993 589 T CB 2.567 71.510 68.868 0.126 0.000 0.984 589 T HN -0.072 nan 8.240 nan 0.000 0.442 590 V N 5.053 124.992 119.914 0.040 0.000 2.488 590 V HA 0.335 4.455 4.120 0.000 0.000 0.277 590 V C -0.053 176.083 176.094 0.070 0.000 1.046 590 V CA -0.244 62.080 62.300 0.040 0.000 0.986 590 V CB 0.519 32.343 31.823 0.001 0.000 0.989 590 V HN 0.627 nan 8.190 nan 0.000 0.475 591 K N 6.210 126.678 120.400 0.114 0.000 2.413 591 K HA 0.558 4.878 4.320 0.000 0.000 0.257 591 K C -0.804 175.921 176.600 0.208 0.000 0.946 591 K CA -0.474 55.898 56.287 0.142 0.000 0.823 591 K CB 2.382 34.957 32.500 0.126 0.000 1.109 591 K HN 0.469 nan 8.250 nan 0.000 0.427 592 I N 1.916 122.598 120.570 0.186 0.000 2.371 592 I HA 0.293 4.463 4.170 0.000 0.000 0.290 592 I C 0.931 177.281 176.117 0.388 0.000 1.028 592 I CA -0.099 61.309 61.300 0.181 0.000 1.345 592 I CB 1.340 39.393 38.000 0.089 0.000 1.407 592 I HN 0.630 nan 8.210 nan 0.000 0.501 593 G N 3.186 112.235 108.800 0.414 0.000 3.013 593 G HA2 0.393 4.353 3.960 0.000 0.000 0.278 593 G HA3 0.393 4.353 3.960 0.000 0.000 0.278 593 G C -0.972 174.137 174.900 0.349 0.000 1.353 593 G CA -0.350 45.081 45.100 0.551 0.000 1.043 593 G HN 0.604 nan 8.290 nan 0.000 0.523 594 D N -1.620 118.996 120.400 0.360 0.000 4.621 594 D HA -0.167 4.473 4.640 0.000 0.000 0.241 594 D C -0.639 175.559 176.300 -0.171 0.000 1.065 594 D CA 0.448 54.549 54.000 0.168 0.000 1.247 594 D CB -0.729 40.149 40.800 0.130 0.000 0.793 594 D HN 0.235 nan 8.370 nan 0.000 0.391 595 F N 0.865 120.762 119.950 -0.089 0.000 2.735 595 F HA 0.343 4.870 4.527 0.000 0.000 0.304 595 F C 2.066 177.785 175.800 -0.136 0.000 1.119 595 F CA 0.110 57.978 58.000 -0.220 0.000 1.280 595 F CB 0.832 39.738 39.000 -0.157 0.000 0.994 595 F HN 0.373 nan 8.300 nan 0.000 0.520 596 G N 0.243 109.085 108.800 0.070 0.000 2.422 596 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 596 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 596 G C 1.513 176.531 174.900 0.196 0.000 1.146 596 G CA 0.783 46.003 45.100 0.200 0.000 0.769 596 G HN 0.382 nan 8.290 nan 0.000 0.547 597 L N 0.474 121.702 121.223 0.008 0.000 2.529 597 L HA 0.381 4.721 4.340 0.000 0.000 0.223 597 L C 1.850 178.650 176.870 -0.116 0.000 1.113 597 L CA -0.246 54.571 54.840 -0.040 0.000 0.861 597 L CB 0.004 41.989 42.059 -0.123 0.000 1.012 597 L HN 0.213 nan 8.230 nan 0.000 0.461 598 A N 0.263 123.003 122.820 -0.133 0.000 2.406 598 A HA 0.497 4.817 4.320 0.000 0.000 0.243 598 A C 0.394 177.963 177.584 -0.026 0.000 1.082 598 A CA 0.334 52.320 52.037 -0.085 0.000 0.786 598 A CB 0.120 19.115 19.000 -0.008 0.000 1.029 598 A HN 0.291 nan 8.150 nan 0.000 0.495 599 T N -2.326 112.230 114.554 0.003 0.000 2.841 599 T HA 0.690 5.040 4.350 0.000 0.000 0.296 599 T C -0.432 174.286 174.700 0.029 0.000 1.166 599 T CA -0.486 61.615 62.100 0.000 0.000 1.007 599 T CB 0.918 69.774 68.868 -0.021 0.000 1.253 599 T HN 0.894 nan 8.240 nan 0.000 0.511 616 S N 1.641 117.407 115.700 0.111 0.000 2.543 616 S HA 0.417 4.887 4.470 0.000 0.000 0.299 616 S C 1.392 176.181 174.600 0.316 0.000 1.125 616 S CA -0.590 57.739 58.200 0.214 0.000 1.098 616 S CB 0.303 63.585 63.200 0.136 0.000 1.063 616 S HN 0.869 nan 8.310 nan 0.000 0.493 617 I N -0.274 120.450 120.570 0.255 0.000 2.703 617 I HA 0.132 4.302 4.170 0.000 0.000 0.259 617 I C 1.536 177.770 176.117 0.196 0.000 1.151 617 I CA 0.213 61.633 61.300 0.200 0.000 1.470 617 I CB -0.364 37.708 38.000 0.121 0.000 1.112 617 I HN 0.397 nan 8.210 nan 0.000 0.437 618 L N 0.508 121.794 121.223 0.105 0.000 2.263 618 L HA -0.138 4.202 4.340 0.000 0.000 0.216 618 L C 1.896 178.594 176.870 -0.288 0.000 1.111 618 L CA 1.776 56.488 54.840 -0.214 0.000 0.773 618 L CB -0.846 40.775 42.059 -0.729 0.000 0.906 618 L HN 0.521 nan 8.230 nan 0.000 0.439 619 W N -2.429 118.946 121.300 0.125 0.000 3.177 619 W HA 0.256 4.916 4.660 0.000 0.000 0.309 619 W C 0.627 177.320 176.519 0.290 0.000 1.224 619 W CA -0.553 56.881 57.345 0.149 0.000 1.718 619 W CB -0.084 29.430 29.460 0.091 0.000 1.078 619 W HN 0.066 nan 8.180 nan 0.000 0.618 620 M N 1.007 120.852 119.600 0.408 0.000 2.219 620 M HA 0.270 4.750 4.480 0.000 0.000 0.353 620 M C 0.730 177.081 176.300 0.085 0.000 1.304 620 M CA -0.020 55.435 55.300 0.258 0.000 1.115 620 M CB 0.924 33.612 32.600 0.147 0.000 1.664 620 M HN -0.235 nan 8.290 nan 0.000 0.459 621 A N 5.839 128.557 122.820 -0.169 0.000 2.445 621 A HA 0.250 4.570 4.320 0.000 0.000 0.242 621 A C -1.778 175.512 177.584 -0.490 0.000 1.075 621 A CA -1.235 50.318 52.037 -0.808 0.000 0.777 621 A CB -0.361 18.320 19.000 -0.532 0.000 1.013 621 A HN 0.634 nan 8.150 nan 0.000 0.493 622 P HA -0.240 nan 4.420 nan 0.000 0.216 622 P C 0.932 178.080 177.300 -0.253 0.000 1.157 622 P CA 2.123 65.031 63.100 -0.320 0.000 0.880 622 P CB 0.022 31.543 31.700 -0.297 0.000 0.791 623 E N -0.765 119.285 120.200 -0.251 0.000 2.097 623 E HA -0.153 4.197 4.350 0.000 0.000 0.196 623 E C 1.909 178.376 176.600 -0.221 0.000 1.000 623 E CA 1.305 57.582 56.400 -0.205 0.000 0.804 623 E CB -1.258 28.329 29.700 -0.188 0.000 0.740 623 E HN 0.087 nan 8.360 nan 0.000 0.454 624 V N 1.359 121.112 119.914 -0.269 0.000 2.453 624 V HA -0.208 3.912 4.120 0.000 0.000 0.247 624 V C 2.208 178.191 176.094 -0.185 0.000 1.048 624 V CA 1.109 63.220 62.300 -0.316 0.000 1.049 624 V CB -0.424 31.177 31.823 -0.369 0.000 0.672 624 V HN 0.276 nan 8.190 nan 0.000 0.457 625 I N 1.145 121.625 120.570 -0.149 0.000 2.099 625 I HA -0.174 3.996 4.170 0.000 0.000 0.239 625 I C 1.602 177.669 176.117 -0.083 0.000 1.066 625 I CA 1.424 62.667 61.300 -0.095 0.000 1.324 625 I CB -0.784 37.148 38.000 -0.112 0.000 1.037 625 I HN 0.452 nan 8.210 nan 0.000 0.401 626 R N 1.852 122.286 120.500 -0.109 0.000 2.608 626 R HA 0.223 4.563 4.340 0.000 0.000 0.277 626 R C -0.115 176.137 176.300 -0.081 0.000 1.341 626 R CA -0.278 55.771 56.100 -0.085 0.000 1.199 626 R CB -0.014 30.225 30.300 -0.102 0.000 1.156 626 R HN 0.064 nan 8.270 nan 0.000 0.558 627 M N 3.135 122.700 119.600 -0.059 0.000 3.353 627 M HA -0.050 4.430 4.480 0.000 0.000 0.233 627 M C -0.262 176.012 176.300 -0.044 0.000 1.712 627 M CA 1.236 56.505 55.300 -0.052 0.000 1.722 627 M CB -0.864 31.725 32.600 -0.018 0.000 1.419 627 M HN 0.598 nan 8.290 nan 0.000 0.508 628 Q N 2.235 121.998 119.800 -0.061 0.000 2.230 628 Q HA 0.264 4.604 4.340 0.000 0.000 0.253 628 Q C 0.417 176.391 176.000 -0.043 0.000 0.919 628 Q CA -0.582 55.192 55.803 -0.049 0.000 0.908 628 Q CB 1.492 30.195 28.738 -0.058 0.000 1.245 628 Q HN 0.725 nan 8.270 nan 0.000 0.437 629 D N 0.888 121.271 120.400 -0.029 0.000 4.959 629 D HA -0.283 4.357 4.640 0.000 0.000 0.313 629 D C -0.206 176.088 176.300 -0.010 0.000 2.491 629 D CA 0.971 54.959 54.000 -0.020 0.000 1.123 629 D CB 0.097 40.882 40.800 -0.025 0.000 1.160 629 D HN 0.638 nan 8.370 nan 0.000 1.324 630 K N 0.095 120.494 120.400 -0.002 0.000 2.002 630 K HA -0.111 4.209 4.320 0.000 0.000 0.209 630 K C 0.994 177.612 176.600 0.030 0.000 1.048 630 K CA 1.639 57.935 56.287 0.014 0.000 0.930 630 K CB -0.258 32.249 32.500 0.012 0.000 0.714 630 K HN 0.368 nan 8.250 nan 0.000 0.438 631 N N 0.321 119.033 118.700 0.019 0.000 2.626 631 N HA 0.113 4.853 4.740 0.000 0.000 0.242 631 N C -2.171 173.335 175.510 -0.006 0.000 1.005 631 N CA -1.348 51.728 53.050 0.044 0.000 0.905 631 N CB 1.560 40.072 38.487 0.042 0.000 1.128 631 N HN -0.075 nan 8.380 nan 0.000 0.512 632 P HA -0.029 nan 4.420 nan 0.000 0.235 632 P C -0.553 176.623 177.300 -0.207 0.000 1.177 632 P CA 0.499 63.488 63.100 -0.185 0.000 0.785 632 P CB 0.216 31.728 31.700 -0.312 0.000 0.885 633 Y N 1.439 121.740 120.300 0.000 0.000 2.402 633 Y HA 0.309 4.859 4.550 0.000 0.000 0.333 633 Y C 1.463 177.360 175.900 -0.005 0.000 1.076 633 Y CA 0.321 58.434 58.100 0.021 0.000 1.299 633 Y CB 0.662 39.144 38.460 0.038 0.000 1.197 633 Y HN 0.021 nan 8.280 nan 0.000 0.517 634 S N 1.801 117.601 115.700 0.166 0.000 2.656 634 S HA 0.409 4.879 4.470 0.000 0.000 0.273 634 S C 0.325 175.032 174.600 0.178 0.000 1.168 634 S CA -1.003 57.224 58.200 0.045 0.000 0.817 634 S CB 0.258 63.442 63.200 -0.026 0.000 1.146 634 S HN 0.593 nan 8.310 nan 0.000 0.475 635 F N 0.975 120.899 119.950 -0.043 0.000 2.115 635 F HA -0.255 4.272 4.527 -0.000 0.000 0.300 635 F C 2.735 178.636 175.800 0.169 0.000 1.092 635 F CA 1.587 59.533 58.000 -0.091 0.000 1.245 635 F CB -0.261 38.619 39.000 -0.199 0.000 0.995 635 F HN 0.561 nan 8.300 nan 0.000 0.481 636 Q N 0.258 120.232 119.800 0.290 0.000 2.119 636 Q HA -0.158 4.182 4.340 0.000 0.000 0.201 636 Q C 2.354 178.492 176.000 0.231 0.000 0.972 636 Q CA 1.870 57.795 55.803 0.205 0.000 0.847 636 Q CB -0.450 28.357 28.738 0.115 0.000 0.903 636 Q HN 0.411 nan 8.270 nan 0.000 0.433 637 S N 0.096 115.932 115.700 0.226 0.000 2.383 637 S HA -0.149 4.321 4.470 0.000 0.000 0.227 637 S C 1.304 176.127 174.600 0.371 0.000 1.026 637 S CA 1.213 59.558 58.200 0.242 0.000 0.981 637 S CB -0.224 63.076 63.200 0.167 0.000 0.818 637 S HN 0.196 nan 8.310 nan 0.000 0.472 638 D N 1.679 122.336 120.400 0.428 0.000 2.097 638 D HA -0.023 4.617 4.640 0.000 0.000 0.195 638 D C 2.111 178.715 176.300 0.506 0.000 0.989 638 D CA 1.010 55.306 54.000 0.493 0.000 0.827 638 D CB -0.675 40.511 40.800 0.645 0.000 0.966 638 D HN 0.292 nan 8.370 nan 0.000 0.456 639 V N 0.494 120.654 119.914 0.411 0.000 2.324 639 V HA -0.297 3.824 4.120 0.000 0.000 0.250 639 V C 2.142 178.390 176.094 0.256 0.000 1.060 639 V CA 1.626 64.001 62.300 0.125 0.000 1.042 639 V CB -0.636 31.144 31.823 -0.071 0.000 0.650 639 V HN 0.248 nan 8.190 nan 0.000 0.450 640 Y N 1.163 121.569 120.300 0.177 0.000 2.114 640 Y HA -0.227 4.323 4.550 0.000 0.000 0.284 640 Y C 2.410 178.437 175.900 0.212 0.000 1.143 640 Y CA 1.766 59.959 58.100 0.155 0.000 1.135 640 Y CB -0.592 37.935 38.460 0.111 0.000 0.980 640 Y HN 0.153 nan 8.280 nan 0.000 0.499 641 A N -0.013 123.043 122.820 0.394 0.000 1.908 641 A HA -0.276 4.044 4.320 0.000 0.000 0.218 641 A C 2.201 179.973 177.584 0.313 0.000 1.181 641 A CA 1.777 54.040 52.037 0.377 0.000 0.627 641 A CB -1.662 17.566 19.000 0.380 0.000 0.818 641 A HN 0.685 nan 8.150 nan 0.000 0.445 642 F N 1.226 121.286 119.950 0.183 0.000 2.161 642 F HA -0.060 4.467 4.527 0.000 0.000 0.300 642 F C 2.257 178.099 175.800 0.070 0.000 1.089 642 F CA 1.416 59.516 58.000 0.167 0.000 1.282 642 F CB -0.609 38.589 39.000 0.329 0.000 1.010 642 F HN 0.207 nan 8.300 nan 0.000 0.485 643 G N 1.094 109.915 108.800 0.036 0.000 2.440 643 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 643 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 643 G C 1.627 176.399 174.900 -0.214 0.000 1.154 643 G CA 1.139 46.152 45.100 -0.145 0.000 0.767 643 G HN 0.381 nan 8.290 nan 0.000 0.552 644 I N 1.608 122.049 120.570 -0.215 0.000 2.394 644 I HA -0.111 4.059 4.170 0.000 0.000 0.251 644 I C 3.120 179.247 176.117 0.016 0.000 1.136 644 I CA 1.241 62.429 61.300 -0.187 0.000 1.425 644 I CB -1.127 36.662 38.000 -0.352 0.000 1.079 644 I HN 0.234 nan 8.210 nan 0.000 0.425 645 V N -0.361 119.582 119.914 0.049 0.000 2.427 645 V HA -0.177 3.943 4.120 0.000 0.000 0.248 645 V C 2.346 178.342 176.094 -0.164 0.000 1.051 645 V CA 1.240 63.544 62.300 0.007 0.000 1.048 645 V CB -0.816 30.966 31.823 -0.067 0.000 0.666 645 V HN 0.286 nan 8.190 nan 0.000 0.456 646 L N -1.075 119.950 121.223 -0.330 0.000 2.042 646 L HA -0.157 4.183 4.340 0.000 0.000 0.210 646 L C 2.645 179.446 176.870 -0.114 0.000 1.076 646 L CA 2.613 57.291 54.840 -0.270 0.000 0.749 646 L CB -0.783 41.107 42.059 -0.282 0.000 0.893 646 L HN 0.509 nan 8.230 nan 0.000 0.432 647 Y N 1.123 121.310 120.300 -0.188 0.000 2.114 647 Y HA -0.282 4.268 4.550 0.000 0.000 0.284 647 Y C 2.537 178.370 175.900 -0.111 0.000 1.143 647 Y CA 1.871 59.877 58.100 -0.157 0.000 1.135 647 Y CB -0.114 38.220 38.460 -0.210 0.000 0.980 647 Y HN 0.156 nan 8.280 nan 0.000 0.499 648 E N 0.126 120.375 120.200 0.082 0.000 2.118 648 E HA -0.240 4.111 4.350 0.000 0.000 0.195 648 E C 2.152 178.719 176.600 -0.055 0.000 0.992 648 E CA 1.619 58.067 56.400 0.080 0.000 0.804 648 E CB -0.297 29.554 29.700 0.251 0.000 0.741 648 E HN 0.519 nan 8.360 nan 0.000 0.458 649 L N -0.040 121.125 121.223 -0.097 0.000 2.109 649 L HA -0.120 4.220 4.340 0.000 0.000 0.207 649 L C 2.298 179.087 176.870 -0.135 0.000 1.086 649 L CA 0.611 55.373 54.840 -0.131 0.000 0.760 649 L CB -0.089 41.874 42.059 -0.159 0.000 0.910 649 L HN 0.202 nan 8.230 nan 0.000 0.437 650 M N -1.257 118.241 119.600 -0.169 0.000 2.514 650 M HA 0.022 4.502 4.480 0.000 0.000 0.258 650 M C 2.179 178.348 176.300 -0.219 0.000 1.119 650 M CA 1.245 56.444 55.300 -0.169 0.000 1.111 650 M CB -0.970 31.538 32.600 -0.154 0.000 1.390 650 M HN 0.361 nan 8.290 nan 0.000 0.475 651 T N -3.865 110.491 114.554 -0.328 0.000 3.034 651 T HA 0.348 4.698 4.350 0.000 0.000 0.248 651 T C 1.552 176.133 174.700 -0.198 0.000 1.040 651 T CA 0.932 62.820 62.100 -0.354 0.000 1.107 651 T CB 0.137 68.578 68.868 -0.712 0.000 0.932 651 T HN 0.450 nan 8.240 nan 0.000 0.474 652 G N 1.242 109.957 108.800 -0.142 0.000 2.143 652 G HA2 -0.205 3.755 3.960 0.000 0.000 0.249 652 G HA3 -0.205 3.755 3.960 0.000 0.000 0.249 652 G C -0.219 174.713 174.900 0.052 0.000 0.981 652 G CA 0.272 45.341 45.100 -0.052 0.000 0.665 652 G HN 0.735 nan 8.290 nan 0.000 0.528 653 Q N -0.957 118.871 119.800 0.047 0.000 2.413 653 Q HA 0.684 5.024 4.340 0.000 0.000 0.276 653 Q C -0.005 176.046 176.000 0.085 0.000 1.099 653 Q CA -1.029 54.826 55.803 0.086 0.000 0.814 653 Q CB 2.052 30.785 28.738 -0.009 0.000 1.379 653 Q HN 0.250 nan 8.270 nan 0.000 0.436 654 L N 3.472 124.571 121.223 -0.207 0.000 2.380 654 L HA 0.309 4.649 4.340 0.000 0.000 0.273 654 L C -1.926 174.845 176.870 -0.166 0.000 1.138 654 L CA -1.651 53.017 54.840 -0.288 0.000 0.832 654 L CB 0.283 42.086 42.059 -0.427 0.000 1.124 654 L HN 0.321 nan 8.230 nan 0.000 0.454 655 P HA -0.028 nan 4.420 nan 0.000 0.272 655 P C -0.871 176.042 177.300 -0.644 0.000 1.230 655 P CA -0.019 62.605 63.100 -0.794 0.000 0.788 655 P CB 0.265 30.925 31.700 -1.733 0.000 0.949 656 Y N -1.407 118.815 120.300 -0.129 0.000 4.177 656 Y HA -0.228 4.322 4.550 0.000 0.000 0.227 656 Y C 1.595 177.467 175.900 -0.047 0.000 1.154 656 Y CA 0.709 58.759 58.100 -0.083 0.000 1.887 656 Y CB -3.448 34.950 38.460 -0.103 0.000 1.594 656 Y HN 0.420 nan 8.280 nan 0.000 0.668 657 S N -0.264 115.465 115.700 0.047 0.000 2.507 657 S HA -0.127 4.343 4.470 0.000 0.000 0.235 657 S C 1.461 176.084 174.600 0.039 0.000 0.988 657 S CA 0.790 59.004 58.200 0.025 0.000 0.944 657 S CB -0.223 62.976 63.200 -0.001 0.000 0.762 657 S HN 0.711 nan 8.310 nan 0.000 0.526 658 N N 1.211 119.944 118.700 0.056 0.000 2.280 658 N HA 0.151 4.891 4.740 0.000 0.000 0.192 658 N C -0.115 175.422 175.510 0.045 0.000 1.109 658 N CA -0.170 52.907 53.050 0.045 0.000 0.855 658 N CB -0.187 38.326 38.487 0.044 0.000 0.974 658 N HN 0.460 nan 8.380 nan 0.000 0.482 659 I N 1.742 122.346 120.570 0.056 0.000 2.355 659 I HA 0.161 4.331 4.170 0.000 0.000 0.288 659 I C 0.188 176.330 176.117 0.042 0.000 0.999 659 I CA -0.703 60.624 61.300 0.045 0.000 1.163 659 I CB 1.274 39.300 38.000 0.043 0.000 1.316 659 I HN 0.141 nan 8.210 nan 0.000 0.454 660 N N 4.969 123.688 118.700 0.031 0.000 2.558 660 N HA 0.094 4.834 4.740 0.000 0.000 0.281 660 N C -0.310 175.217 175.510 0.027 0.000 1.219 660 N CA -0.371 52.696 53.050 0.029 0.000 0.942 660 N CB 0.279 38.781 38.487 0.024 0.000 1.241 660 N HN 0.467 nan 8.380 nan 0.000 0.511 661 N N 1.386 120.103 118.700 0.028 0.000 2.549 661 N HA 0.129 4.869 4.740 0.000 0.000 0.281 661 N C 0.216 175.744 175.510 0.030 0.000 1.084 661 N CA -0.394 52.672 53.050 0.026 0.000 0.862 661 N CB 1.734 40.234 38.487 0.022 0.000 1.333 661 N HN 0.205 nan 8.380 nan 0.000 0.523 662 R N 2.233 122.753 120.500 0.033 0.000 2.105 662 R HA -0.125 4.215 4.340 0.000 0.000 0.239 662 R C 0.189 176.511 176.300 0.037 0.000 1.135 662 R CA 2.064 58.187 56.100 0.039 0.000 0.967 662 R CB 0.329 30.655 30.300 0.043 0.000 0.861 662 R HN 0.543 nan 8.270 nan 0.000 0.442 663 D N -0.335 120.086 120.400 0.035 0.000 2.123 663 D HA -0.141 4.499 4.640 0.000 0.000 0.200 663 D C 1.946 178.290 176.300 0.073 0.000 0.976 663 D CA 0.725 54.751 54.000 0.043 0.000 0.831 663 D CB -0.064 40.750 40.800 0.023 0.000 0.974 663 D HN 0.095 nan 8.370 nan 0.000 0.469 664 Q N 0.123 119.962 119.800 0.064 0.000 2.170 664 Q HA -0.083 4.257 4.340 0.000 0.000 0.203 664 Q C 2.365 178.410 176.000 0.074 0.000 0.976 664 Q CA 0.710 56.578 55.803 0.108 0.000 0.858 664 Q CB -0.117 28.664 28.738 0.071 0.000 0.907 664 Q HN 0.456 nan 8.270 nan 0.000 0.433 665 I N 0.855 121.426 120.570 0.001 0.000 2.202 665 I HA -0.279 3.891 4.170 0.000 0.000 0.242 665 I C 2.421 178.479 176.117 -0.098 0.000 1.091 665 I CA 0.996 62.231 61.300 -0.107 0.000 1.368 665 I CB -0.478 37.476 38.000 -0.077 0.000 1.058 665 I HN 0.195 nan 8.210 nan 0.000 0.410 666 I N -1.215 119.350 120.570 -0.009 0.000 2.179 666 I HA -0.301 3.869 4.170 0.000 0.000 0.242 666 I C 2.634 178.755 176.117 0.006 0.000 1.088 666 I CA 1.662 62.962 61.300 -0.000 0.000 1.357 666 I CB -0.847 37.174 38.000 0.036 0.000 1.051 666 I HN 0.095 nan 8.210 nan 0.000 0.409 667 F N 1.679 121.587 119.950 -0.070 0.000 2.069 667 F HA -0.230 4.297 4.527 0.000 0.000 0.298 667 F C 2.368 178.102 175.800 -0.109 0.000 1.113 667 F CA 2.200 60.160 58.000 -0.068 0.000 1.214 667 F CB -0.426 38.562 39.000 -0.021 0.000 0.978 667 F HN 0.015 nan 8.300 nan 0.000 0.474 668 M N -0.379 119.062 119.600 -0.265 0.000 2.086 668 M HA -0.180 4.300 4.480 0.000 0.000 0.261 668 M C 2.023 178.060 176.300 -0.438 0.000 1.067 668 M CA 1.835 56.913 55.300 -0.370 0.000 1.116 668 M CB -0.355 32.186 32.600 -0.098 0.000 1.348 668 M HN 0.080 nan 8.290 nan 0.000 0.407 669 V N -0.268 119.440 119.914 -0.342 0.000 2.343 669 V HA -0.211 3.909 4.120 0.000 0.000 0.247 669 V C 2.451 178.352 176.094 -0.321 0.000 1.051 669 V CA 2.033 64.152 62.300 -0.301 0.000 1.036 669 V CB -1.827 29.855 31.823 -0.234 0.000 0.654 669 V HN 0.703 nan 8.190 nan 0.000 0.451 670 G N 0.154 108.759 108.800 -0.325 0.000 2.440 670 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 670 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 670 G C 1.606 176.254 174.900 -0.421 0.000 1.154 670 G CA 0.500 45.413 45.100 -0.311 0.000 0.767 670 G HN 0.396 nan 8.290 nan 0.000 0.552 671 R N 0.343 120.430 120.500 -0.689 0.000 2.310 671 R HA 0.138 4.478 4.340 0.000 0.000 0.202 671 R C 1.740 177.516 176.300 -0.873 0.000 0.933 671 R CA 0.651 56.218 56.100 -0.888 0.000 1.054 671 R CB -0.089 29.347 30.300 -1.440 0.000 0.985 671 R HN 0.476 nan 8.270 nan 0.000 0.489 672 G N 0.876 109.308 108.800 -0.613 0.000 2.143 672 G HA2 -0.324 3.636 3.960 0.000 0.000 0.248 672 G HA3 -0.324 3.636 3.960 0.000 0.000 0.248 672 G C 0.584 175.345 174.900 -0.231 0.000 0.991 672 G CA 0.405 45.292 45.100 -0.355 0.000 0.689 672 G HN 0.482 nan 8.290 nan 0.000 0.522 673 Y N -0.935 119.242 120.300 -0.204 0.000 2.337 673 Y HA 0.348 4.898 4.550 0.000 0.000 0.293 673 Y C 1.860 177.677 175.900 -0.139 0.000 1.123 673 Y CA 0.222 58.226 58.100 -0.159 0.000 1.201 673 Y CB 0.336 38.690 38.460 -0.177 0.000 1.011 673 Y HN 0.287 nan 8.280 nan 0.000 0.545 674 L N 1.325 122.509 121.223 -0.066 0.000 2.307 674 L HA 0.409 4.749 4.340 0.000 0.000 0.284 674 L C -0.512 176.293 176.870 -0.110 0.000 1.023 674 L CA -0.437 54.322 54.840 -0.135 0.000 0.810 674 L CB 1.324 43.187 42.059 -0.326 0.000 1.231 674 L HN 0.028 nan 8.230 nan 0.000 0.423 675 S N 3.326 119.028 115.700 0.004 0.000 2.564 675 S HA 0.662 5.132 4.470 0.000 0.000 0.274 675 S C -2.851 171.872 174.600 0.205 0.000 1.124 675 S CA -1.444 56.823 58.200 0.112 0.000 0.869 675 S CB 1.641 64.883 63.200 0.070 0.000 1.105 675 S HN 0.345 nan 8.310 nan 0.000 0.472 676 P HA 0.157 nan 4.420 nan 0.000 0.264 676 P C -0.899 176.400 177.300 -0.001 0.000 1.183 676 P CA 0.239 63.243 63.100 -0.160 0.000 0.763 676 P CB 0.163 31.525 31.700 -0.564 0.000 0.807 677 D N 3.091 123.536 120.400 0.076 0.000 2.402 677 D HA 0.038 4.678 4.640 0.000 0.000 0.235 677 D C 0.769 177.187 176.300 0.196 0.000 1.226 677 D CA 0.062 54.142 54.000 0.133 0.000 0.918 677 D CB -0.130 40.743 40.800 0.122 0.000 1.043 677 D HN 0.248 nan 8.370 nan 0.000 0.506 678 L N 2.236 123.541 121.223 0.137 0.000 2.622 678 L HA -0.016 4.324 4.340 0.000 0.000 0.233 678 L C 1.816 178.716 176.870 0.051 0.000 1.156 678 L CA 0.151 55.061 54.840 0.116 0.000 0.866 678 L CB -0.140 41.966 42.059 0.079 0.000 0.980 678 L HN 0.249 nan 8.230 nan 0.000 0.448 679 S N -0.358 115.370 115.700 0.047 0.000 2.607 679 S HA -0.014 4.456 4.470 0.000 0.000 0.224 679 S C 1.603 176.200 174.600 -0.004 0.000 0.969 679 S CA 0.589 58.800 58.200 0.018 0.000 0.927 679 S CB -0.005 63.208 63.200 0.021 0.000 0.772 679 S HN 0.419 nan 8.310 nan 0.000 0.533 680 K N 1.516 121.908 120.400 -0.013 0.000 2.404 680 K HA 0.106 4.426 4.320 0.000 0.000 0.194 680 K C 0.377 176.900 176.600 -0.127 0.000 1.023 680 K CA -0.007 56.242 56.287 -0.064 0.000 1.094 680 K CB 0.162 32.622 32.500 -0.067 0.000 0.841 680 K HN 0.325 nan 8.250 nan 0.000 0.523 681 V N 1.512 121.355 119.914 -0.119 0.000 2.585 681 V HA 0.061 4.182 4.120 0.000 0.000 0.296 681 V C 0.298 176.341 176.094 -0.085 0.000 1.035 681 V CA -1.017 61.206 62.300 -0.128 0.000 1.084 681 V CB 0.067 31.832 31.823 -0.097 0.000 0.953 681 V HN 0.290 nan 8.190 nan 0.000 0.483 682 R N 3.432 123.880 120.500 -0.086 0.000 2.698 682 R HA 0.155 4.495 4.340 0.000 0.000 0.266 682 R C 1.346 177.620 176.300 -0.043 0.000 1.026 682 R CA 0.379 56.444 56.100 -0.059 0.000 1.102 682 R CB 0.111 30.379 30.300 -0.054 0.000 0.978 682 R HN 0.951 nan 8.270 nan 0.000 0.436 683 S N 1.351 117.032 115.700 -0.032 0.000 2.442 683 S HA -0.243 4.227 4.470 0.000 0.000 0.236 683 S C 1.291 175.879 174.600 -0.021 0.000 1.007 683 S CA 1.251 59.436 58.200 -0.024 0.000 0.965 683 S CB -0.702 62.486 63.200 -0.019 0.000 0.773 683 S HN 0.926 nan 8.310 nan 0.000 0.504 684 N N 0.050 118.737 118.700 -0.022 0.000 2.412 684 N HA 0.040 4.780 4.740 0.000 0.000 0.184 684 N C 0.661 176.159 175.510 -0.019 0.000 1.101 684 N CA 0.070 53.110 53.050 -0.017 0.000 0.881 684 N CB -0.273 38.205 38.487 -0.015 0.000 0.969 684 N HN 0.400 nan 8.380 nan 0.000 0.459 685 C N 2.488 121.772 119.300 -0.026 0.000 2.633 685 C HA 0.252 4.712 4.460 0.000 0.000 0.415 685 C C -1.915 173.063 174.990 -0.020 0.000 1.393 685 C CA -1.740 57.261 59.018 -0.028 0.000 1.700 685 C CB -0.398 27.316 27.740 -0.043 0.000 2.541 685 C HN 0.396 nan 8.230 nan 0.000 0.603 686 P HA 0.161 nan 4.420 nan 0.000 0.269 686 P C 0.377 177.674 177.300 -0.006 0.000 1.209 686 P CA 0.058 63.153 63.100 -0.008 0.000 0.776 686 P CB 0.477 32.175 31.700 -0.003 0.000 0.876 687 K N 1.673 122.071 120.400 -0.003 0.000 2.097 687 K HA -0.154 4.166 4.320 0.000 0.000 0.206 687 K C 1.909 178.511 176.600 0.003 0.000 1.049 687 K CA 1.762 58.048 56.287 -0.001 0.000 0.933 687 K CB -0.492 32.008 32.500 0.001 0.000 0.717 687 K HN 0.475 nan 8.250 nan 0.000 0.442 688 A N 0.889 123.712 122.820 0.005 0.000 1.972 688 A HA -0.180 4.140 4.320 0.000 0.000 0.219 688 A C 2.043 179.635 177.584 0.012 0.000 1.169 688 A CA 1.363 53.406 52.037 0.009 0.000 0.635 688 A CB -0.329 18.677 19.000 0.011 0.000 0.810 688 A HN 0.245 nan 8.150 nan 0.000 0.446 689 M N -0.079 119.526 119.600 0.008 0.000 2.123 689 M HA -0.003 4.477 4.480 0.000 0.000 0.263 689 M C 1.901 178.204 176.300 0.004 0.000 1.069 689 M CA 2.060 57.365 55.300 0.008 0.000 1.133 689 M CB -0.449 32.149 32.600 -0.004 0.000 1.356 689 M HN 0.356 nan 8.290 nan 0.000 0.415 690 K N -0.696 119.704 120.400 -0.002 0.000 2.103 690 K HA -0.206 4.114 4.320 0.000 0.000 0.207 690 K C 2.337 178.943 176.600 0.010 0.000 1.048 690 K CA 1.499 57.786 56.287 0.000 0.000 0.930 690 K CB -0.135 32.364 32.500 -0.003 0.000 0.716 690 K HN 0.342 nan 8.250 nan 0.000 0.444 691 R N 0.332 120.838 120.500 0.011 0.000 2.075 691 R HA -0.104 4.236 4.340 0.000 0.000 0.232 691 R C 2.369 178.680 176.300 0.018 0.000 1.126 691 R CA 1.190 57.299 56.100 0.014 0.000 0.963 691 R CB -0.201 30.106 30.300 0.012 0.000 0.858 691 R HN 0.200 nan 8.270 nan 0.000 0.435 692 L N 0.434 121.671 121.223 0.022 0.000 2.141 692 L HA -0.078 4.262 4.340 0.000 0.000 0.209 692 L C 2.218 179.110 176.870 0.036 0.000 1.094 692 L CA 1.530 56.389 54.840 0.032 0.000 0.763 692 L CB -0.218 41.870 42.059 0.049 0.000 0.908 692 L HN 0.236 nan 8.230 nan 0.000 0.437 693 M N -0.999 118.617 119.600 0.026 0.000 2.086 693 M HA -0.201 4.279 4.480 0.000 0.000 0.261 693 M C 2.221 178.528 176.300 0.012 0.000 1.067 693 M CA 1.964 57.272 55.300 0.014 0.000 1.116 693 M CB -0.186 32.418 32.600 0.007 0.000 1.348 693 M HN 0.420 nan 8.290 nan 0.000 0.407 694 A N 0.009 122.840 122.820 0.019 0.000 1.978 694 A HA -0.176 4.144 4.320 0.000 0.000 0.220 694 A C 1.881 179.483 177.584 0.030 0.000 1.170 694 A CA 1.689 53.740 52.037 0.024 0.000 0.636 694 A CB -0.684 18.331 19.000 0.024 0.000 0.810 694 A HN 0.550 nan 8.150 nan 0.000 0.448 695 E N -0.515 119.700 120.200 0.026 0.000 2.106 695 E HA -0.151 4.199 4.350 0.000 0.000 0.192 695 E C 2.105 178.726 176.600 0.035 0.000 0.984 695 E CA 1.334 57.750 56.400 0.026 0.000 0.806 695 E CB -0.531 29.178 29.700 0.015 0.000 0.750 695 E HN 0.677 nan 8.360 nan 0.000 0.458 696 C N 0.375 119.696 119.300 0.035 0.000 2.464 696 C HA 0.061 4.521 4.460 0.000 0.000 0.278 696 C C 2.390 177.425 174.990 0.075 0.000 1.375 696 C CA 0.050 59.096 59.018 0.048 0.000 1.761 696 C CB -0.722 27.058 27.740 0.067 0.000 1.944 696 C HN 0.296 nan 8.230 nan 0.000 0.509 697 L N 0.515 121.761 121.223 0.038 0.000 2.629 697 L HA 0.088 4.428 4.340 0.000 0.000 0.230 697 L C 0.552 177.556 176.870 0.224 0.000 1.151 697 L CA 0.211 55.091 54.840 0.068 0.000 0.924 697 L CB -0.447 41.580 42.059 -0.052 0.000 1.137 697 L HN 0.234 nan 8.230 nan 0.000 0.457 698 K N 1.301 121.798 120.400 0.161 0.000 2.489 698 K HA -0.047 4.273 4.320 0.000 0.000 0.278 698 K C 0.911 177.573 176.600 0.103 0.000 1.000 698 K CA 0.341 56.692 56.287 0.108 0.000 1.012 698 K CB 0.801 33.342 32.500 0.068 0.000 0.903 698 K HN 0.134 nan 8.250 nan 0.000 0.485 699 K N 1.859 122.284 120.400 0.042 0.000 2.217 699 K HA -0.080 4.240 4.320 0.000 0.000 0.202 699 K C 0.210 176.775 176.600 -0.058 0.000 1.051 699 K CA 1.137 57.409 56.287 -0.025 0.000 0.952 699 K CB 0.119 32.595 32.500 -0.040 0.000 0.736 699 K HN 0.305 nan 8.250 nan 0.000 0.453 700 K N 1.252 121.636 120.400 -0.027 0.000 2.234 700 K HA 0.105 4.425 4.320 0.000 0.000 0.277 700 K C 0.799 177.390 176.600 -0.015 0.000 1.038 700 K CA -0.318 55.950 56.287 -0.033 0.000 0.888 700 K CB 1.226 33.712 32.500 -0.023 0.000 1.091 700 K HN 0.100 nan 8.250 nan 0.000 0.467 701 R N 2.145 122.629 120.500 -0.027 0.000 2.127 701 R HA -0.171 4.170 4.340 0.000 0.000 0.238 701 R C 0.179 176.488 176.300 0.014 0.000 1.134 701 R CA 1.634 57.733 56.100 -0.003 0.000 0.975 701 R CB -0.094 30.195 30.300 -0.019 0.000 0.865 701 R HN 0.515 nan 8.270 nan 0.000 0.447 702 D N 1.224 121.625 120.400 0.002 0.000 2.269 702 D HA -0.102 4.538 4.640 0.000 0.000 0.208 702 D C 0.974 177.282 176.300 0.013 0.000 0.963 702 D CA 0.996 55.001 54.000 0.007 0.000 0.864 702 D CB -0.010 40.788 40.800 -0.002 0.000 0.936 702 D HN 0.560 nan 8.370 nan 0.000 0.505 703 E N 0.218 120.426 120.200 0.014 0.000 2.489 703 E HA 0.067 4.417 4.350 0.000 0.000 0.193 703 E C 0.353 176.966 176.600 0.021 0.000 1.057 703 E CA -0.062 56.347 56.400 0.016 0.000 0.866 703 E CB 0.467 30.175 29.700 0.014 0.000 0.916 703 E HN 0.141 nan 8.360 nan 0.000 0.500 704 R N 1.928 122.445 120.500 0.028 0.000 2.459 704 R HA 0.224 4.564 4.340 0.000 0.000 0.281 704 R C -2.266 174.035 176.300 0.001 0.000 1.050 704 R CA -1.686 54.429 56.100 0.025 0.000 1.055 704 R CB 0.381 30.711 30.300 0.050 0.000 1.045 704 R HN -0.046 nan 8.270 nan 0.000 0.495 705 P HA 0.170 nan 4.420 nan 0.000 0.281 705 P C -0.633 176.604 177.300 -0.105 0.000 1.249 705 P CA -0.362 62.705 63.100 -0.055 0.000 0.810 705 P CB 0.810 32.468 31.700 -0.068 0.000 1.008 706 L N 1.266 122.452 121.223 -0.062 0.000 2.421 706 L HA 0.242 4.582 4.340 0.000 0.000 0.263 706 L C 1.786 178.577 176.870 -0.130 0.000 1.122 706 L CA -0.654 54.155 54.840 -0.052 0.000 0.804 706 L CB 0.036 42.129 42.059 0.056 0.000 1.150 706 L HN 0.277 nan 8.230 nan 0.000 0.457 707 F N 1.190 121.088 119.950 -0.087 0.000 2.161 707 F HA -0.095 4.432 4.527 0.000 0.000 0.300 707 F C -0.497 175.212 175.800 -0.152 0.000 1.089 707 F CA 1.501 59.380 58.000 -0.202 0.000 1.282 707 F CB -1.481 37.311 39.000 -0.347 0.000 1.010 707 F HN 0.472 nan 8.300 nan 0.000 0.485 708 P HA -0.254 nan 4.420 nan 0.000 0.214 708 P C 1.654 178.960 177.300 0.010 0.000 1.163 708 P CA 1.807 64.923 63.100 0.026 0.000 0.889 708 P CB -0.152 31.560 31.700 0.019 0.000 0.790 709 Q N -0.607 119.189 119.800 -0.007 0.000 2.084 709 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 709 Q C 2.115 178.099 176.000 -0.027 0.000 0.978 709 Q CA 1.330 57.123 55.803 -0.016 0.000 0.844 709 Q CB -0.514 28.211 28.738 -0.021 0.000 0.898 709 Q HN 0.200 nan 8.270 nan 0.000 0.426 710 I N 0.578 121.105 120.570 -0.072 0.000 2.163 710 I HA -0.311 3.859 4.170 0.000 0.000 0.243 710 I C 2.374 178.489 176.117 -0.002 0.000 1.085 710 I CA 0.688 61.940 61.300 -0.080 0.000 1.347 710 I CB -0.356 37.479 38.000 -0.275 0.000 1.044 710 I HN 0.276 nan 8.210 nan 0.000 0.408 711 L N 1.327 122.561 121.223 0.018 0.000 2.012 711 L HA -0.202 4.138 4.340 0.000 0.000 0.210 711 L C 2.587 179.476 176.870 0.031 0.000 1.073 711 L CA 2.232 57.094 54.840 0.036 0.000 0.748 711 L CB -0.865 41.211 42.059 0.029 0.000 0.891 711 L HN 0.223 nan 8.230 nan 0.000 0.431 712 A N -1.653 121.180 122.820 0.022 0.000 1.978 712 A HA -0.198 4.122 4.320 0.000 0.000 0.220 712 A C 2.346 179.943 177.584 0.022 0.000 1.170 712 A CA 2.012 54.061 52.037 0.020 0.000 0.636 712 A CB -0.831 18.178 19.000 0.015 0.000 0.810 712 A HN 0.578 nan 8.150 nan 0.000 0.448 713 S N 0.025 115.739 115.700 0.023 0.000 2.355 713 S HA -0.079 4.391 4.470 0.000 0.000 0.222 713 S C 1.790 176.412 174.600 0.037 0.000 1.031 713 S CA 1.465 59.681 58.200 0.026 0.000 0.993 713 S CB -0.492 62.723 63.200 0.025 0.000 0.859 713 S HN 0.577 nan 8.310 nan 0.000 0.453 714 I N 1.701 122.302 120.570 0.052 0.000 2.315 714 I HA -0.148 4.022 4.170 0.000 0.000 0.248 714 I C 2.523 178.666 176.117 0.043 0.000 1.117 714 I CA 1.128 62.465 61.300 0.061 0.000 1.404 714 I CB -0.469 37.591 38.000 0.100 0.000 1.071 714 I HN 0.282 nan 8.210 nan 0.000 0.419 715 E N 1.042 121.265 120.200 0.038 0.000 2.058 715 E HA -0.257 4.093 4.350 0.000 0.000 0.194 715 E C 2.270 178.884 176.600 0.023 0.000 0.997 715 E CA 1.284 57.702 56.400 0.029 0.000 0.801 715 E CB -0.153 29.563 29.700 0.026 0.000 0.746 715 E HN 0.429 nan 8.360 nan 0.000 0.450 716 L N 0.965 122.201 121.223 0.022 0.000 1.994 716 L HA -0.203 4.137 4.340 0.000 0.000 0.208 716 L C 2.411 179.291 176.870 0.016 0.000 1.071 716 L CA 1.225 56.075 54.840 0.017 0.000 0.745 716 L CB -0.264 41.804 42.059 0.016 0.000 0.892 716 L HN 0.186 nan 8.230 nan 0.000 0.431 717 L N -1.558 119.676 121.223 0.018 0.000 2.131 717 L HA -0.014 4.326 4.340 0.000 0.000 0.210 717 L C 2.529 179.406 176.870 0.012 0.000 1.092 717 L CA 1.787 56.636 54.840 0.014 0.000 0.759 717 L CB -1.565 40.504 42.059 0.016 0.000 0.903 717 L HN 0.116 nan 8.230 nan 0.000 0.435 718 A N 0.312 123.141 122.820 0.015 0.000 1.933 718 A HA -0.135 4.185 4.320 0.000 0.000 0.218 718 A C 2.498 180.088 177.584 0.010 0.000 1.175 718 A CA 1.582 53.626 52.037 0.012 0.000 0.628 718 A CB -0.515 18.494 19.000 0.015 0.000 0.814 718 A HN 0.501 nan 8.150 nan 0.000 0.444 719 R N 0.453 120.959 120.500 0.011 0.000 2.073 719 R HA -0.080 4.260 4.340 0.000 0.000 0.234 719 R C 1.159 177.464 176.300 0.008 0.000 1.134 719 R CA 1.544 57.650 56.100 0.010 0.000 0.952 719 R CB -0.377 29.930 30.300 0.010 0.000 0.850 719 R HN 0.604 nan 8.270 nan 0.000 0.433 720 S N 0.250 115.954 115.700 0.008 0.000 2.945 720 S HA 0.180 4.650 4.470 0.000 0.000 0.227 720 S C 0.651 175.254 174.600 0.005 0.000 1.353 720 S CA -0.453 57.750 58.200 0.006 0.000 1.236 720 S CB 0.544 63.748 63.200 0.006 0.000 1.069 720 S HN 0.205 nan 8.310 nan 0.000 0.509 721 L N 0.710 121.935 121.223 0.005 0.000 2.664 721 L HA 0.458 4.798 4.340 0.000 0.000 0.198 721 L C -1.512 175.360 176.870 0.002 0.000 1.057 721 L CA 0.116 54.958 54.840 0.003 0.000 0.871 721 L CB -0.629 41.432 42.059 0.003 0.000 1.364 721 L HN 0.136 nan 8.230 nan 0.000 0.483 722 P HA -0.118 nan 4.420 nan 0.000 0.226 722 P C 0.239 177.540 177.300 0.002 0.000 1.146 722 P CA 0.992 64.094 63.100 0.003 0.000 0.773 722 P CB -0.074 31.628 31.700 0.004 0.000 0.772 723 K N 0.000 120.401 120.400 0.002 0.000 2.780 723 K HA 0.000 4.320 4.320 0.000 0.000 0.191 723 K CA 0.000 56.288 56.287 0.002 0.000 0.838 723 K CB 0.000 32.501 32.500 0.002 0.000 1.064 723 K HN 0.000 nan 8.250 nan 0.000 0.543