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 3c4d_1_B DATA FIRST_RESID 448 DATA SEQUENCE DDWEIPDGQI TVGQRIGSGS FGTVYKGKWH GDVAVKMLNV TAPTPQQLQA DATA SEQUENCE FKNEVGVLRK TRHVNILLFM GYSTKPQLAI VTQWCEGSSL YHHLHASETK DATA SEQUENCE FEMKKLIDIA RQTARGMDYL HAKSIIHRDL KSNNIFLHED NTVKIGDFXX DATA SEQUENCE XXXXXXXXXX XXXXXXSGSI LWMAPEVIRM QDSNPYSFQS DVYAFGIVLY DATA SEQUENCE ELMTGQLPYS NINNRDQIIE MVGRGSLSPD LSKVRSNCPK RMKRLMAECL DATA SEQUENCE KKKRDERPSF PRILAEIEEL ARELS 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 0.000 176.171 176.300 -0.215 0.000 2.045 448 D CA 0.000 53.896 54.000 -0.173 0.000 0.868 448 D CB 0.000 40.688 40.800 -0.187 0.000 0.688 449 D N 1.389 121.594 120.400 -0.326 0.000 2.593 449 D HA 0.285 4.924 4.640 -0.001 0.000 0.251 449 D C -0.597 175.474 176.300 -0.381 0.000 1.140 449 D CA -0.509 53.356 54.000 -0.224 0.000 0.855 449 D CB 1.121 41.877 40.800 -0.073 0.000 1.267 449 D HN 0.581 nan 8.370 nan 0.000 0.532 450 W N 0.876 122.304 121.300 0.214 0.000 3.316 450 W HA 0.115 4.774 4.660 -0.001 0.000 0.327 450 W C 0.876 177.422 176.519 0.046 0.000 1.232 450 W CA -0.588 56.868 57.345 0.186 0.000 1.805 450 W CB 0.345 30.039 29.460 0.390 0.000 1.090 450 W HN 0.343 nan 8.180 nan 0.000 0.654 451 E N 1.852 122.052 120.200 0.001 0.000 2.376 451 E HA 0.119 4.469 4.350 -0.001 0.000 0.266 451 E C -0.271 176.172 176.600 -0.262 0.000 1.009 451 E CA 0.098 56.197 56.400 -0.502 0.000 0.902 451 E CB 0.399 29.832 29.700 -0.446 0.000 0.972 451 E HN 0.144 nan 8.360 nan 0.000 0.439 452 I N 8.061 128.434 120.570 -0.329 0.000 2.388 452 I HA 0.256 4.425 4.170 -0.001 0.000 0.281 452 I C -2.024 173.969 176.117 -0.207 0.000 1.046 452 I CA -2.399 58.746 61.300 -0.258 0.000 1.187 452 I CB 1.060 38.768 38.000 -0.487 0.000 1.351 452 I HN 0.441 nan 8.210 nan 0.000 0.472 453 P HA 0.081 nan 4.420 nan 0.000 0.268 453 P C -0.681 176.578 177.300 -0.069 0.000 1.205 453 P CA -0.127 62.919 63.100 -0.089 0.000 0.771 453 P CB 0.722 32.393 31.700 -0.048 0.000 0.858 454 D N 0.669 121.027 120.400 -0.070 0.000 2.378 454 D HA 0.350 4.989 4.640 -0.001 0.000 0.238 454 D C 1.621 177.901 176.300 -0.033 0.000 1.180 454 D CA 1.444 55.407 54.000 -0.062 0.000 0.895 454 D CB -0.006 40.757 40.800 -0.062 0.000 1.192 454 D HN 0.659 nan 8.370 nan 0.000 0.438 455 G N 0.038 108.821 108.800 -0.029 0.000 2.397 455 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.211 455 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.211 455 G C 1.116 176.026 174.900 0.015 0.000 1.077 455 G CA 0.357 45.450 45.100 -0.011 0.000 0.649 455 G HN 0.499 nan 8.290 nan 0.000 0.511 456 Q N 0.380 120.211 119.800 0.052 0.000 2.170 456 Q HA 0.117 4.457 4.340 -0.001 0.000 0.203 456 Q C 1.139 177.238 176.000 0.165 0.000 0.976 456 Q CA 1.240 57.133 55.803 0.150 0.000 0.858 456 Q CB -0.063 28.864 28.738 0.315 0.000 0.907 456 Q HN 0.740 nan 8.270 nan 0.000 0.433 457 I N 0.977 121.575 120.570 0.046 0.000 2.304 457 I HA 0.158 4.328 4.170 -0.001 0.000 0.291 457 I C -0.365 175.745 176.117 -0.011 0.000 1.018 457 I CA -0.287 61.022 61.300 0.014 0.000 1.260 457 I CB 1.375 39.314 38.000 -0.103 0.000 1.390 457 I HN -0.226 nan 8.210 nan 0.000 0.475 458 T N 6.238 120.794 114.554 0.003 0.000 2.910 458 T HA 0.222 4.571 4.350 -0.001 0.000 0.323 458 T C 0.007 174.675 174.700 -0.054 0.000 1.091 458 T CA -0.178 61.903 62.100 -0.032 0.000 0.960 458 T CB 0.771 69.622 68.868 -0.028 0.000 1.024 458 T HN 0.317 nan 8.240 nan 0.000 0.509 459 V N 3.690 123.549 119.914 -0.091 0.000 2.686 459 V HA 0.706 4.825 4.120 -0.001 0.000 0.295 459 V C 0.831 176.857 176.094 -0.114 0.000 1.055 459 V CA 0.679 62.904 62.300 -0.125 0.000 1.050 459 V CB 1.356 33.023 31.823 -0.260 0.000 0.984 459 V HN 0.958 nan 8.190 nan 0.000 0.482 460 G N 4.191 112.959 108.800 -0.053 0.000 3.259 460 G HA2 0.327 4.287 3.960 -0.001 0.000 0.193 460 G HA3 0.327 4.287 3.960 -0.001 0.000 0.193 460 G C -0.394 174.565 174.900 0.099 0.000 1.457 460 G CA -0.188 44.904 45.100 -0.014 0.000 0.771 460 G HN 0.745 nan 8.290 nan 0.000 0.765 461 Q N 0.485 120.338 119.800 0.090 0.000 2.243 461 Q HA 0.647 4.987 4.340 -0.001 0.000 0.252 461 Q C -0.331 175.783 176.000 0.190 0.000 0.909 461 Q CA -0.553 55.332 55.803 0.137 0.000 0.922 461 Q CB 1.873 30.657 28.738 0.077 0.000 1.215 461 Q HN 0.283 nan 8.270 nan 0.000 0.427 462 R N 1.839 122.440 120.500 0.170 0.000 2.582 462 R HA 0.262 4.601 4.340 -0.001 0.000 0.271 462 R C 0.225 176.578 176.300 0.088 0.000 1.078 462 R CA -0.315 55.805 56.100 0.034 0.000 1.127 462 R CB 0.626 30.893 30.300 -0.055 0.000 1.038 462 R HN 0.720 nan 8.270 nan 0.000 0.500 463 I N -0.460 120.159 120.570 0.081 0.000 3.623 463 I HA 0.183 4.352 4.170 -0.001 0.000 0.253 463 I C 1.178 177.358 176.117 0.106 0.000 1.144 463 I CA 0.677 62.059 61.300 0.137 0.000 1.461 463 I CB -0.720 37.414 38.000 0.223 0.000 1.575 463 I HN 0.672 nan 8.210 nan 0.000 0.445 464 G N -0.082 108.778 108.800 0.100 0.000 2.537 464 G HA2 0.599 4.559 3.960 -0.001 0.000 0.323 464 G HA3 0.599 4.559 3.960 -0.001 0.000 0.323 464 G C -0.990 173.915 174.900 0.009 0.000 1.207 464 G CA -0.100 45.069 45.100 0.115 0.000 0.976 464 G HN 0.179 nan 8.290 nan 0.000 0.487 465 S N -2.404 113.298 115.700 0.003 0.000 2.688 465 S HA 0.864 5.334 4.470 -0.001 0.000 0.275 465 S C 0.325 174.903 174.600 -0.037 0.000 1.175 465 S CA 0.814 58.994 58.200 -0.033 0.000 0.818 465 S CB 1.275 64.468 63.200 -0.011 0.000 1.157 465 S HN 2.262 nan 8.310 nan 0.000 0.482 466 G N 1.343 110.132 108.800 -0.019 0.000 2.055 466 G HA2 0.007 3.966 3.960 -0.001 0.000 0.160 466 G HA3 0.007 3.966 3.960 -0.001 0.000 0.160 466 G C -0.142 174.766 174.900 0.013 0.000 1.087 466 G CA 0.715 45.811 45.100 -0.006 0.000 1.269 466 G HN 1.809 nan 8.290 nan 0.000 0.461 467 S N -0.955 114.762 115.700 0.029 0.000 3.025 467 S HA 0.520 4.990 4.470 -0.001 0.000 0.251 467 S C 0.311 174.979 174.600 0.114 0.000 0.954 467 S CA 0.581 58.811 58.200 0.049 0.000 1.092 467 S CB -0.029 63.193 63.200 0.037 0.000 1.079 467 S HN 1.135 nan 8.310 nan 0.000 0.543 468 F N 2.472 122.374 119.950 -0.080 0.000 2.661 468 F HA 0.534 5.060 4.527 -0.001 0.000 0.306 468 F C 0.725 176.497 175.800 -0.048 0.000 1.094 468 F CA 0.626 58.579 58.000 -0.079 0.000 1.254 468 F CB 0.497 39.405 39.000 -0.154 0.000 1.040 468 F HN 0.544 nan 8.300 nan 0.000 0.562 469 G N 2.403 111.174 108.800 -0.049 0.000 3.322 469 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.686 469 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.686 469 G C -0.324 174.543 174.900 -0.055 0.000 1.015 469 G CA -0.441 44.608 45.100 -0.084 0.000 0.826 469 G HN 0.501 nan 8.290 nan 0.000 0.538 470 T N -1.337 113.180 114.554 -0.062 0.000 2.919 470 T HA 0.542 4.891 4.350 -0.001 0.000 0.302 470 T C 0.579 175.122 174.700 -0.263 0.000 1.031 470 T CA -0.028 61.965 62.100 -0.179 0.000 1.127 470 T CB 2.161 70.876 68.868 -0.254 0.000 0.952 470 T HN 1.976 nan 8.240 nan 0.000 0.540 471 V N 4.851 124.598 119.914 -0.278 0.000 2.313 471 V HA 0.474 4.594 4.120 -0.001 0.000 0.278 471 V C -1.593 174.390 176.094 -0.186 0.000 1.017 471 V CA -0.972 61.247 62.300 -0.135 0.000 0.823 471 V CB -0.378 31.466 31.823 0.034 0.000 1.010 471 V HN 0.848 nan 8.190 nan 0.000 0.443 472 Y N 4.491 124.860 120.300 0.115 0.000 2.334 472 Y HA 0.450 5.000 4.550 -0.001 0.000 0.328 472 Y C 0.588 176.545 175.900 0.095 0.000 1.130 472 Y CA -0.511 57.645 58.100 0.092 0.000 1.163 472 Y CB 1.148 39.629 38.460 0.034 0.000 1.207 472 Y HN 0.508 nan 8.280 nan 0.000 0.471 473 K N 2.188 122.666 120.400 0.130 0.000 2.312 473 K HA 0.538 4.857 4.320 -0.001 0.000 0.287 473 K C -0.062 176.399 176.600 -0.232 0.000 1.062 473 K CA 0.017 56.095 56.287 -0.349 0.000 0.934 473 K CB 0.171 32.135 32.500 -0.894 0.000 1.027 473 K HN 0.995 nan 8.250 nan 0.000 0.478 474 G N 2.938 111.613 108.800 -0.210 0.000 3.058 474 G HA2 0.401 4.360 3.960 -0.001 0.000 0.282 474 G HA3 0.401 4.360 3.960 -0.001 0.000 0.282 474 G C -1.446 173.402 174.900 -0.088 0.000 1.248 474 G CA -0.628 44.404 45.100 -0.112 0.000 0.822 474 G HN 0.446 nan 8.290 nan 0.000 0.579 475 K N -0.436 119.959 120.400 -0.008 0.000 2.507 475 K HA 0.375 4.695 4.320 -0.001 0.000 0.252 475 K C -2.216 174.480 176.600 0.160 0.000 0.943 475 K CA -0.427 55.876 56.287 0.027 0.000 0.808 475 K CB 2.964 35.450 32.500 -0.024 0.000 1.142 475 K HN 0.503 nan 8.250 nan 0.000 0.426 476 W N 3.537 124.802 121.300 -0.058 0.000 2.725 476 W HA 0.154 4.814 4.660 -0.001 0.000 0.305 476 W C -0.791 175.762 176.519 0.057 0.000 1.045 476 W CA -0.143 57.169 57.345 -0.055 0.000 1.202 476 W CB -0.003 29.477 29.460 0.034 0.000 1.083 476 W HN 0.896 nan 8.180 nan 0.000 0.343 477 H N 2.559 121.419 119.070 -0.350 0.000 2.713 477 H HA 0.051 4.607 4.556 -0.001 0.000 0.311 477 H C 0.731 175.968 175.328 -0.151 0.000 1.175 477 H CA 2.182 58.024 56.048 -0.343 0.000 1.143 477 H CB -1.262 28.136 29.762 -0.607 0.000 1.434 477 H HN 1.131 nan 8.280 nan 0.000 0.418 478 G N -1.192 107.605 108.800 -0.006 0.000 2.343 478 G HA2 0.032 3.992 3.960 -0.001 0.000 0.465 478 G HA3 0.032 3.992 3.960 -0.001 0.000 0.465 478 G C -1.506 173.422 174.900 0.046 0.000 1.282 478 G CA -0.604 44.514 45.100 0.031 0.000 0.996 478 G HN 0.200 nan 8.290 nan 0.000 0.521 479 D N 0.561 120.987 120.400 0.043 0.000 2.425 479 D HA 0.421 5.060 4.640 -0.001 0.000 0.247 479 D C 0.801 177.180 176.300 0.132 0.000 1.147 479 D CA 1.091 55.084 54.000 -0.011 0.000 0.879 479 D CB 1.590 42.371 40.800 -0.031 0.000 1.179 479 D HN 1.284 nan 8.370 nan 0.000 0.456 480 V N -1.877 118.100 119.914 0.105 0.000 3.087 480 V HA 0.839 4.958 4.120 -0.001 0.000 0.306 480 V C -0.767 175.500 176.094 0.287 0.000 1.187 480 V CA -1.207 61.243 62.300 0.250 0.000 0.999 480 V CB 1.694 33.677 31.823 0.267 0.000 1.049 480 V HN 0.582 nan 8.190 nan 0.000 0.431 481 A N 2.028 125.077 122.820 0.381 0.000 2.312 481 A HA 0.962 5.281 4.320 -0.001 0.000 0.328 481 A C -0.632 177.064 177.584 0.186 0.000 1.158 481 A CA -0.749 51.517 52.037 0.383 0.000 0.821 481 A CB 1.631 20.858 19.000 0.379 0.000 1.170 481 A HN 1.573 nan 8.150 nan 0.000 0.490 482 V N 1.849 121.874 119.914 0.184 0.000 2.808 482 V HA 0.466 4.585 4.120 -0.001 0.000 0.308 482 V C -0.226 175.956 176.094 0.145 0.000 1.099 482 V CA -0.703 61.676 62.300 0.132 0.000 0.920 482 V CB 2.223 34.119 31.823 0.121 0.000 1.014 482 V HN 0.890 nan 8.190 nan 0.000 0.425 483 K N 5.960 126.419 120.400 0.100 0.000 2.877 483 K HA 0.429 4.749 4.320 -0.001 0.000 0.176 483 K C -0.560 176.059 176.600 0.032 0.000 1.075 483 K CA -0.368 55.947 56.287 0.046 0.000 0.939 483 K CB 0.694 33.190 32.500 -0.006 0.000 1.237 483 K HN 0.834 nan 8.250 nan 0.000 0.607 484 M N 1.192 120.849 119.600 0.095 0.000 2.209 484 M HA 0.326 4.805 4.480 -0.001 0.000 0.355 484 M C -0.431 175.902 176.300 0.054 0.000 1.171 484 M CA -0.738 54.618 55.300 0.094 0.000 1.069 484 M CB 1.095 33.776 32.600 0.136 0.000 1.622 484 M HN -0.066 nan 8.290 nan 0.000 0.459 485 L N 4.622 125.847 121.223 0.003 0.000 2.562 485 L HA 0.011 4.350 4.340 -0.001 0.000 0.271 485 L C 0.256 177.133 176.870 0.011 0.000 1.167 485 L CA 0.750 55.582 54.840 -0.012 0.000 0.917 485 L CB -0.500 41.530 42.059 -0.048 0.000 1.187 485 L HN 0.918 nan 8.230 nan 0.000 0.482 486 N N 2.417 121.136 118.700 0.032 0.000 3.131 486 N HA 0.288 5.027 4.740 -0.001 0.000 0.312 486 N C -0.342 175.179 175.510 0.018 0.000 1.433 486 N CA -0.655 52.419 53.050 0.041 0.000 1.141 486 N CB 0.646 39.185 38.487 0.085 0.000 1.431 486 N HN 0.326 nan 8.380 nan 0.000 0.523 487 V N -2.884 117.029 119.914 -0.001 0.000 3.267 487 V HA 0.527 4.647 4.120 -0.001 0.000 0.317 487 V C 1.099 177.185 176.094 -0.012 0.000 1.131 487 V CA -0.530 61.766 62.300 -0.007 0.000 1.031 487 V CB 1.067 32.881 31.823 -0.015 0.000 1.159 487 V HN 0.245 nan 8.190 nan 0.000 0.454 488 T N 1.061 115.608 114.554 -0.012 0.000 2.571 488 T HA 0.310 4.659 4.350 -0.001 0.000 0.255 488 T C 0.688 175.374 174.700 -0.023 0.000 1.100 488 T CA 1.644 63.735 62.100 -0.015 0.000 1.199 488 T CB -0.330 68.531 68.868 -0.011 0.000 0.870 488 T HN 1.459 nan 8.240 nan 0.000 0.399 489 A N 2.239 125.045 122.820 -0.024 0.000 2.381 489 A HA 0.617 4.936 4.320 -0.001 0.000 0.299 489 A C -2.849 174.715 177.584 -0.034 0.000 1.049 489 A CA -1.708 50.309 52.037 -0.033 0.000 0.715 489 A CB 1.121 20.104 19.000 -0.029 0.000 1.222 489 A HN 0.221 nan 8.150 nan 0.000 0.428 490 P HA 0.139 nan 4.420 nan 0.000 0.274 490 P C -0.218 177.060 177.300 -0.037 0.000 1.291 490 P CA 0.343 63.416 63.100 -0.045 0.000 0.815 490 P CB 0.606 32.263 31.700 -0.072 0.000 0.897 491 T N 5.423 119.964 114.554 -0.022 0.000 2.782 491 T HA 0.271 4.620 4.350 -0.001 0.000 0.298 491 T C -2.193 172.500 174.700 -0.012 0.000 0.944 491 T CA -2.154 59.936 62.100 -0.017 0.000 1.001 491 T CB -0.590 68.272 68.868 -0.011 0.000 0.932 491 T HN 0.136 nan 8.240 nan 0.000 0.524 492 P HA -0.002 nan 4.420 nan 0.000 0.235 492 P C -0.209 177.091 177.300 0.000 0.000 1.080 492 P CA 0.454 63.549 63.100 -0.009 0.000 1.096 492 P CB 0.164 31.860 31.700 -0.006 0.000 1.085 493 Q N 1.391 121.193 119.800 0.003 0.000 2.471 493 Q HA 0.047 4.386 4.340 -0.001 0.000 0.259 493 Q C 1.647 177.659 176.000 0.020 0.000 0.850 493 Q CA 0.381 56.191 55.803 0.012 0.000 0.981 493 Q CB -0.417 28.329 28.738 0.013 0.000 1.180 493 Q HN 0.228 nan 8.270 nan 0.000 0.571 494 Q N 0.740 120.549 119.800 0.015 0.000 2.170 494 Q HA -0.040 4.299 4.340 -0.001 0.000 0.203 494 Q C 1.623 177.645 176.000 0.036 0.000 0.976 494 Q CA 0.971 56.788 55.803 0.023 0.000 0.858 494 Q CB -0.087 28.650 28.738 -0.002 0.000 0.907 494 Q HN 0.196 nan 8.270 nan 0.000 0.433 495 L N 0.277 121.507 121.223 0.013 0.000 2.265 495 L HA -0.182 4.157 4.340 -0.001 0.000 0.215 495 L C 1.898 178.813 176.870 0.074 0.000 1.117 495 L CA 1.558 56.411 54.840 0.022 0.000 0.782 495 L CB -0.096 41.959 42.059 -0.007 0.000 0.914 495 L HN 0.146 nan 8.230 nan 0.000 0.441 496 Q N -1.099 118.733 119.800 0.054 0.000 2.204 496 Q HA 0.144 4.483 4.340 -0.001 0.000 0.198 496 Q C 2.292 178.321 176.000 0.049 0.000 0.946 496 Q CA 1.264 57.094 55.803 0.045 0.000 0.859 496 Q CB -0.272 28.479 28.738 0.023 0.000 0.946 496 Q HN 0.522 nan 8.270 nan 0.000 0.474 497 A N -0.079 122.778 122.820 0.063 0.000 1.908 497 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 497 A C 1.991 179.607 177.584 0.054 0.000 1.181 497 A CA 1.462 53.534 52.037 0.058 0.000 0.627 497 A CB -0.875 18.172 19.000 0.078 0.000 0.818 497 A HN 0.415 nan 8.150 nan 0.000 0.445 498 F N 0.518 120.426 119.950 -0.070 0.000 2.084 498 F HA -0.123 4.404 4.527 -0.001 0.000 0.296 498 F C 2.255 177.984 175.800 -0.117 0.000 1.111 498 F CA 2.049 59.995 58.000 -0.090 0.000 1.224 498 F CB -0.091 38.872 39.000 -0.062 0.000 0.991 498 F HN -0.006 nan 8.300 nan 0.000 0.471 499 K N 0.710 121.142 120.400 0.053 0.000 2.044 499 K HA -0.201 4.118 4.320 -0.001 0.000 0.210 499 K C 1.807 178.290 176.600 -0.196 0.000 1.049 499 K CA 1.518 57.752 56.287 -0.088 0.000 0.927 499 K CB -0.948 31.555 32.500 0.004 0.000 0.713 499 K HN 0.332 nan 8.250 nan 0.000 0.443 500 N N 1.356 119.975 118.700 -0.136 0.000 2.007 500 N HA -0.175 4.564 4.740 -0.001 0.000 0.197 500 N C 1.681 177.059 175.510 -0.221 0.000 1.050 500 N CA 1.463 54.425 53.050 -0.147 0.000 0.856 500 N CB -0.482 37.948 38.487 -0.095 0.000 1.050 500 N HN 0.343 nan 8.380 nan 0.000 0.423 501 E N 0.134 120.192 120.200 -0.237 0.000 2.331 501 E HA -0.076 4.273 4.350 -0.001 0.000 0.199 501 E C 1.848 178.179 176.600 -0.449 0.000 1.008 501 E CA 0.243 56.469 56.400 -0.290 0.000 0.843 501 E CB 0.096 29.653 29.700 -0.239 0.000 0.761 501 E HN 0.086 nan 8.360 nan 0.000 0.507 502 V N 0.226 119.819 119.914 -0.535 0.000 2.302 502 V HA -0.133 3.987 4.120 -0.001 0.000 0.243 502 V C 2.278 178.039 176.094 -0.555 0.000 1.036 502 V CA 1.980 63.880 62.300 -0.666 0.000 1.020 502 V CB -0.712 30.683 31.823 -0.712 0.000 0.657 502 V HN 0.437 nan 8.190 nan 0.000 0.453 503 G N -0.814 107.767 108.800 -0.365 0.000 2.442 503 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.219 503 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.219 503 G C 1.771 176.518 174.900 -0.255 0.000 1.141 503 G CA 1.277 46.224 45.100 -0.254 0.000 0.763 503 G HN 0.364 nan 8.290 nan 0.000 0.554 504 V N 0.345 120.095 119.914 -0.272 0.000 2.323 504 V HA 0.039 4.159 4.120 -0.001 0.000 0.244 504 V C 2.850 178.773 176.094 -0.285 0.000 1.041 504 V CA 1.503 63.666 62.300 -0.229 0.000 1.025 504 V CB -0.179 31.526 31.823 -0.197 0.000 0.656 504 V HN 0.384 nan 8.190 nan 0.000 0.451 505 L N 0.728 121.684 121.223 -0.444 0.000 2.056 505 L HA -0.136 4.204 4.340 -0.001 0.000 0.207 505 L C 2.773 179.260 176.870 -0.639 0.000 1.078 505 L CA 2.123 56.633 54.840 -0.551 0.000 0.749 505 L CB -0.720 40.840 42.059 -0.830 0.000 0.901 505 L HN 0.429 nan 8.230 nan 0.000 0.433 506 R N 0.887 120.899 120.500 -0.814 0.000 2.293 506 R HA -0.151 4.189 4.340 -0.001 0.000 0.219 506 R C 1.133 177.299 176.300 -0.224 0.000 1.091 506 R CA 1.177 56.940 56.100 -0.561 0.000 1.004 506 R CB -0.355 29.724 30.300 -0.368 0.000 0.865 506 R HN 0.306 nan 8.270 nan 0.000 0.469 507 K N 1.439 121.733 120.400 -0.177 0.000 2.493 507 K HA 0.066 4.385 4.320 -0.001 0.000 0.207 507 K C -0.132 176.475 176.600 0.012 0.000 1.033 507 K CA 0.219 56.470 56.287 -0.061 0.000 1.161 507 K CB 1.198 33.659 32.500 -0.064 0.000 0.873 507 K HN 0.286 nan 8.250 nan 0.000 0.491 508 T N -1.362 113.203 114.554 0.018 0.000 2.908 508 T HA 0.513 4.862 4.350 -0.001 0.000 0.290 508 T C -0.512 174.247 174.700 0.098 0.000 1.034 508 T CA -0.903 61.305 62.100 0.180 0.000 1.010 508 T CB 1.775 70.729 68.868 0.143 0.000 1.068 508 T HN 0.078 nan 8.240 nan 0.000 0.481 509 R N 1.886 122.432 120.500 0.077 0.000 3.101 509 R HA 0.243 4.583 4.340 -0.001 0.000 0.242 509 R C -1.483 174.672 176.300 -0.243 0.000 1.831 509 R CA -0.540 55.536 56.100 -0.041 0.000 1.321 509 R CB 0.427 30.759 30.300 0.054 0.000 1.512 509 R HN 0.783 nan 8.270 nan 0.000 0.568 510 H N 1.227 120.051 119.070 -0.410 0.000 2.954 510 H HA 0.092 4.648 4.556 -0.001 0.000 0.361 510 H C 0.315 175.495 175.328 -0.247 0.000 1.122 510 H CA -0.345 55.417 56.048 -0.477 0.000 1.217 510 H CB 2.624 31.887 29.762 -0.831 0.000 1.776 510 H HN 0.181 nan 8.280 nan 0.000 0.533 511 V N 4.340 123.998 119.914 -0.427 0.000 2.392 511 V HA -0.236 3.883 4.120 -0.001 0.000 0.249 511 V C 0.792 176.853 176.094 -0.055 0.000 1.059 511 V CA 2.498 64.676 62.300 -0.202 0.000 1.051 511 V CB -0.343 31.360 31.823 -0.200 0.000 0.658 511 V HN 0.702 nan 8.190 nan 0.000 0.455 512 N N -0.205 118.541 118.700 0.076 0.000 2.313 512 N HA 0.204 4.944 4.740 -0.001 0.000 0.207 512 N C -0.447 175.113 175.510 0.083 0.000 1.141 512 N CA -0.188 52.943 53.050 0.136 0.000 0.830 512 N CB 0.336 38.928 38.487 0.175 0.000 1.008 512 N HN 0.321 nan 8.380 nan 0.000 0.481 513 I N 1.157 121.752 120.570 0.042 0.000 2.509 513 I HA 0.232 4.401 4.170 -0.001 0.000 0.293 513 I C 0.059 176.164 176.117 -0.019 0.000 1.020 513 I CA -1.183 60.115 61.300 -0.002 0.000 1.088 513 I CB 1.397 39.379 38.000 -0.029 0.000 1.267 513 I HN -0.063 nan 8.210 nan 0.000 0.430 514 L N 5.423 126.631 121.223 -0.024 0.000 2.514 514 L HA 0.039 4.378 4.340 -0.001 0.000 0.280 514 L C -0.160 176.690 176.870 -0.034 0.000 1.223 514 L CA 0.135 54.943 54.840 -0.054 0.000 0.864 514 L CB 0.169 42.181 42.059 -0.078 0.000 1.118 514 L HN 0.453 nan 8.230 nan 0.000 0.494 515 L N 5.950 127.147 121.223 -0.043 0.000 2.295 515 L HA 0.273 4.613 4.340 -0.001 0.000 0.288 515 L C -0.522 176.360 176.870 0.021 0.000 1.079 515 L CA 0.017 54.847 54.840 -0.018 0.000 0.830 515 L CB -0.232 41.805 42.059 -0.036 0.000 1.200 515 L HN 0.464 nan 8.230 nan 0.000 0.438 516 F N 5.672 125.541 119.950 -0.136 0.000 2.578 516 F HA 0.107 4.633 4.527 -0.000 0.000 0.376 516 F C 0.857 176.569 175.800 -0.146 0.000 1.085 516 F CA 0.533 58.437 58.000 -0.159 0.000 1.260 516 F CB 0.664 39.521 39.000 -0.237 0.000 1.095 516 F HN 0.674 nan 8.300 nan 0.000 0.573 517 M N 4.209 123.464 119.600 -0.575 0.000 2.338 517 M HA 0.348 4.828 4.480 -0.001 0.000 0.276 517 M C 0.670 176.547 176.300 -0.704 0.000 1.057 517 M CA 0.513 55.545 55.300 -0.446 0.000 1.079 517 M CB 0.704 33.267 32.600 -0.063 0.000 1.547 517 M HN 0.832 nan 8.290 nan 0.000 0.549 518 G N -0.019 108.034 108.800 -1.245 0.000 2.351 518 G HA2 0.242 4.201 3.960 -0.001 0.000 0.279 518 G HA3 0.242 4.201 3.960 -0.001 0.000 0.279 518 G C -2.171 172.615 174.900 -0.190 0.000 1.297 518 G CA -0.577 44.054 45.100 -0.780 0.000 0.886 518 G HN 0.262 nan 8.290 nan 0.000 0.493 519 Y N -2.184 118.093 120.300 -0.039 0.000 2.896 519 Y HA 0.889 5.438 4.550 -0.001 0.000 0.317 519 Y C -0.387 175.593 175.900 0.134 0.000 1.444 519 Y CA -0.672 57.515 58.100 0.145 0.000 1.084 519 Y CB 1.451 40.067 38.460 0.259 0.000 1.382 519 Y HN 1.333 nan 8.280 nan 0.000 0.471 520 S N -1.092 114.769 115.700 0.268 0.000 2.556 520 S HA 0.514 4.983 4.470 -0.001 0.000 0.280 520 S C -0.725 173.930 174.600 0.091 0.000 1.141 520 S CA 0.030 58.230 58.200 0.000 0.000 0.883 520 S CB 1.376 64.549 63.200 -0.045 0.000 1.103 520 S HN 0.955 nan 8.310 nan 0.000 0.453 521 T N 2.500 117.042 114.554 -0.020 0.000 3.125 521 T HA 0.213 4.563 4.350 -0.001 0.000 0.252 521 T C 1.713 176.365 174.700 -0.079 0.000 0.981 521 T CA -0.250 61.815 62.100 -0.058 0.000 1.069 521 T CB -0.309 68.576 68.868 0.028 0.000 1.091 521 T HN 0.424 nan 8.240 nan 0.000 0.460 522 K N 1.723 122.086 120.400 -0.061 0.000 1.998 522 K HA -0.091 4.228 4.320 -0.001 0.000 0.228 522 K C -1.297 175.268 176.600 -0.058 0.000 1.053 522 K CA 1.564 57.819 56.287 -0.054 0.000 0.988 522 K CB -1.480 30.989 32.500 -0.051 0.000 0.735 522 K HN 0.396 nan 8.250 nan 0.000 0.448 523 P HA 0.171 nan 4.420 nan 0.000 0.287 523 P C -1.162 176.095 177.300 -0.072 0.000 1.279 523 P CA -0.321 62.743 63.100 -0.061 0.000 0.867 523 P CB 0.980 32.648 31.700 -0.054 0.000 1.127 524 Q N 0.198 119.954 119.800 -0.073 0.000 3.048 524 Q HA -0.170 4.169 4.340 -0.001 0.000 0.057 524 Q C -0.340 175.599 176.000 -0.103 0.000 1.609 524 Q CA 0.889 56.649 55.803 -0.072 0.000 0.340 524 Q CB -1.316 27.399 28.738 -0.038 0.000 0.595 524 Q HN 0.486 nan 8.270 nan 0.000 0.321 525 L N 1.185 122.298 121.223 -0.183 0.000 2.490 525 L HA 0.418 4.757 4.340 -0.001 0.000 0.274 525 L C 0.742 177.607 176.870 -0.009 0.000 1.201 525 L CA 0.447 55.089 54.840 -0.331 0.000 0.869 525 L CB 0.437 42.093 42.059 -0.671 0.000 1.123 525 L HN 0.823 nan 8.230 nan 0.000 0.484 526 A N 4.724 127.696 122.820 0.254 0.000 2.604 526 A HA 0.724 5.043 4.320 -0.001 0.000 0.295 526 A C -1.088 176.729 177.584 0.388 0.000 1.067 526 A CA -0.484 51.724 52.037 0.285 0.000 0.683 526 A CB 1.399 20.474 19.000 0.125 0.000 1.281 526 A HN 0.590 nan 8.150 nan 0.000 0.407 527 I N 2.284 122.978 120.570 0.206 0.000 2.437 527 I HA 0.276 4.446 4.170 -0.001 0.000 0.279 527 I C -0.781 175.386 176.117 0.084 0.000 1.028 527 I CA -0.713 60.672 61.300 0.142 0.000 1.142 527 I CB 1.650 39.668 38.000 0.030 0.000 1.266 527 I HN 0.397 nan 8.210 nan 0.000 0.461 528 V N 5.827 125.747 119.914 0.010 0.000 2.455 528 V HA 0.307 4.427 4.120 -0.001 0.000 0.273 528 V C 0.651 176.688 176.094 -0.095 0.000 1.045 528 V CA -0.061 62.181 62.300 -0.096 0.000 0.976 528 V CB 0.952 32.604 31.823 -0.284 0.000 0.993 528 V HN 0.840 nan 8.190 nan 0.000 0.475 529 T N 2.195 116.745 114.554 -0.006 0.000 2.858 529 T HA 0.559 4.909 4.350 -0.001 0.000 0.285 529 T C -0.295 174.437 174.700 0.054 0.000 1.052 529 T CA -0.878 61.226 62.100 0.007 0.000 1.009 529 T CB 1.786 70.662 68.868 0.014 0.000 1.241 529 T HN 0.719 nan 8.240 nan 0.000 0.542 530 Q N 0.441 120.259 119.800 0.030 0.000 2.454 530 Q HA 0.141 4.481 4.340 -0.001 0.000 0.247 530 Q C -0.283 175.789 176.000 0.120 0.000 1.028 530 Q CA -0.925 54.918 55.803 0.066 0.000 0.910 530 Q CB 0.834 29.557 28.738 -0.025 0.000 1.276 530 Q HN 0.767 nan 8.270 nan 0.000 0.489 531 W N 1.581 122.867 121.300 -0.023 0.000 2.161 531 W HA 0.396 5.056 4.660 0.000 0.000 0.344 531 W C -1.152 175.338 176.519 -0.049 0.000 1.262 531 W CA -0.791 56.548 57.345 -0.010 0.000 1.270 531 W CB 1.517 31.002 29.460 0.043 0.000 1.126 531 W HN 0.672 nan 8.180 nan 0.000 0.598 532 C N 3.589 122.303 119.300 -0.976 0.000 2.707 532 C HA 0.378 4.837 4.460 -0.001 0.000 0.313 532 C C -0.732 174.005 174.990 -0.421 0.000 1.209 532 C CA -0.363 58.328 59.018 -0.546 0.000 1.635 532 C CB 1.926 29.408 27.740 -0.430 0.000 2.206 532 C HN 0.624 nan 8.230 nan 0.000 0.485 533 E N 0.998 121.249 120.200 0.086 0.000 2.235 533 E HA 0.615 4.965 4.350 -0.001 0.000 0.252 533 E C 0.105 176.801 176.600 0.159 0.000 0.886 533 E CA 0.980 57.480 56.400 0.167 0.000 0.767 533 E CB 1.023 30.893 29.700 0.285 0.000 1.205 533 E HN 1.257 nan 8.360 nan 0.000 0.421 534 G N 1.936 110.788 108.800 0.087 0.000 2.352 534 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.324 534 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.324 534 G C -0.651 174.169 174.900 -0.133 0.000 1.249 534 G CA -0.390 44.737 45.100 0.046 0.000 1.053 534 G HN 0.524 nan 8.290 nan 0.000 0.492 535 S N -0.754 114.867 115.700 -0.130 0.000 2.747 535 S HA 0.830 5.299 4.470 -0.001 0.000 0.300 535 S C 0.654 174.955 174.600 -0.498 0.000 1.121 535 S CA 0.119 58.097 58.200 -0.370 0.000 0.995 535 S CB 1.426 64.511 63.200 -0.192 0.000 1.113 535 S HN 1.875 nan 8.310 nan 0.000 0.547 536 S N 0.334 115.715 115.700 -0.531 0.000 2.603 536 S HA 0.286 4.755 4.470 -0.001 0.000 0.268 536 S C 0.966 175.610 174.600 0.073 0.000 1.317 536 S CA -0.702 57.308 58.200 -0.317 0.000 1.012 536 S CB 0.220 63.300 63.200 -0.199 0.000 0.926 536 S HN 0.545 nan 8.310 nan 0.000 0.539 537 L N 1.022 122.311 121.223 0.110 0.000 2.079 537 L HA -0.054 4.286 4.340 -0.001 0.000 0.210 537 L C 2.059 179.011 176.870 0.137 0.000 1.081 537 L CA 1.846 56.781 54.840 0.158 0.000 0.752 537 L CB -1.287 40.829 42.059 0.094 0.000 0.896 537 L HN 0.876 nan 8.230 nan 0.000 0.433 538 Y N -0.071 120.229 120.300 0.000 0.000 2.030 538 Y HA -0.371 4.179 4.550 -0.001 0.000 0.274 538 Y C 2.849 178.741 175.900 -0.013 0.000 1.153 538 Y CA 2.366 60.462 58.100 -0.005 0.000 1.115 538 Y CB -1.052 37.434 38.460 0.043 0.000 0.969 538 Y HN 0.412 nan 8.280 nan 0.000 0.488 539 H N -1.198 117.784 119.070 -0.147 0.000 2.472 539 H HA -0.269 4.287 4.556 -0.001 0.000 0.296 539 H C 1.818 176.954 175.328 -0.319 0.000 1.120 539 H CA 2.284 58.171 56.048 -0.269 0.000 1.250 539 H CB -0.080 29.521 29.762 -0.268 0.000 1.366 539 H HN 0.608 nan 8.280 nan 0.000 0.524 540 H N -1.236 117.729 119.070 -0.175 0.000 2.329 540 H HA -0.049 4.507 4.556 -0.001 0.000 0.306 540 H C 2.218 177.360 175.328 -0.310 0.000 1.062 540 H CA 0.873 56.803 56.048 -0.196 0.000 1.364 540 H CB 0.336 30.134 29.762 0.059 0.000 1.409 540 H HN 0.130 nan 8.280 nan 0.000 0.519 541 L N 0.018 121.120 121.223 -0.203 0.000 2.072 541 L HA -0.131 4.209 4.340 -0.001 0.000 0.205 541 L C 1.870 178.593 176.870 -0.245 0.000 1.079 541 L CA 1.737 56.391 54.840 -0.310 0.000 0.752 541 L CB -1.109 40.674 42.059 -0.460 0.000 0.906 541 L HN 0.466 nan 8.230 nan 0.000 0.436 542 H N -0.706 118.211 119.070 -0.255 0.000 2.334 542 H HA 0.317 4.873 4.556 -0.001 0.000 0.315 542 H C 1.736 176.848 175.328 -0.360 0.000 1.056 542 H CA 0.935 56.784 56.048 -0.331 0.000 1.418 542 H CB -0.297 29.165 29.762 -0.501 0.000 1.464 542 H HN 0.190 nan 8.280 nan 0.000 0.587 543 A N 0.861 123.472 122.820 -0.349 0.000 2.415 543 A HA 0.213 4.533 4.320 -0.001 0.000 0.248 543 A C 0.775 178.092 177.584 -0.445 0.000 1.299 543 A CA 0.586 52.447 52.037 -0.294 0.000 0.899 543 A CB -0.158 18.746 19.000 -0.159 0.000 0.997 543 A HN 0.380 nan 8.150 nan 0.000 0.506 544 S N -2.210 113.151 115.700 -0.565 0.000 3.101 544 S HA 0.299 4.769 4.470 -0.001 0.000 0.252 544 S C 0.494 174.898 174.600 -0.327 0.000 0.920 544 S CA 0.447 58.339 58.200 -0.512 0.000 1.158 544 S CB -0.102 62.603 63.200 -0.824 0.000 1.125 544 S HN 0.381 nan 8.310 nan 0.000 0.608 545 E N 1.797 121.837 120.200 -0.266 0.000 3.883 545 E HA -0.357 3.992 4.350 -0.001 0.000 0.217 545 E C 0.614 177.056 176.600 -0.264 0.000 1.230 545 E CA 3.025 59.294 56.400 -0.219 0.000 2.071 545 E CB -1.837 27.768 29.700 -0.157 0.000 1.857 545 E HN 0.857 nan 8.360 nan 0.000 0.270 546 T N -0.805 113.608 114.554 -0.236 0.000 0.563 546 T HA -0.251 4.098 4.350 -0.001 0.000 0.774 546 T C 0.009 174.499 174.700 -0.350 0.000 0.992 546 T CA 1.430 63.371 62.100 -0.265 0.000 4.077 546 T CB -0.558 68.152 68.868 -0.263 0.000 2.303 546 T HN 0.627 nan 8.240 nan 0.000 0.398 547 K N 0.371 120.453 120.400 -0.530 0.000 2.774 547 K HA 0.453 4.772 4.320 -0.001 0.000 0.283 547 K C -2.053 174.164 176.600 -0.638 0.000 1.050 547 K CA -0.688 55.276 56.287 -0.540 0.000 0.872 547 K CB 0.447 32.801 32.500 -0.244 0.000 1.434 547 K HN 0.598 nan 8.250 nan 0.000 0.372 548 F N 0.967 120.882 119.950 -0.059 0.000 2.572 548 F HA 0.476 5.003 4.527 -0.001 0.000 0.342 548 F C 1.137 176.906 175.800 -0.053 0.000 1.064 548 F CA -1.060 56.903 58.000 -0.062 0.000 1.008 548 F CB 1.117 40.070 39.000 -0.078 0.000 1.303 548 F HN 0.273 nan 8.300 nan 0.000 0.492 549 E N 0.360 120.668 120.200 0.180 0.000 2.314 549 E HA 0.098 4.448 4.350 -0.001 0.000 0.262 549 E C 0.726 177.364 176.600 0.063 0.000 1.093 549 E CA -0.352 56.093 56.400 0.075 0.000 0.908 549 E CB 1.090 30.815 29.700 0.042 0.000 1.091 549 E HN 0.566 nan 8.360 nan 0.000 0.425 550 M N 1.985 121.601 119.600 0.026 0.000 2.159 550 M HA -0.175 4.305 4.480 -0.001 0.000 0.263 550 M C 1.906 178.203 176.300 -0.005 0.000 1.063 550 M CA 1.775 57.080 55.300 0.008 0.000 1.110 550 M CB -0.435 32.164 32.600 -0.003 0.000 1.374 550 M HN 0.524 nan 8.290 nan 0.000 0.411 551 K N 0.007 120.403 120.400 -0.007 0.000 2.030 551 K HA -0.323 3.996 4.320 -0.001 0.000 0.222 551 K C 2.166 178.740 176.600 -0.043 0.000 1.056 551 K CA 2.654 58.929 56.287 -0.020 0.000 0.957 551 K CB -0.440 32.050 32.500 -0.016 0.000 0.727 551 K HN 0.395 nan 8.250 nan 0.000 0.452 552 K N 0.244 120.607 120.400 -0.062 0.000 2.057 552 K HA -0.081 4.238 4.320 -0.001 0.000 0.206 552 K C 2.235 178.733 176.600 -0.171 0.000 1.050 552 K CA 1.372 57.571 56.287 -0.146 0.000 0.935 552 K CB -0.096 32.264 32.500 -0.233 0.000 0.715 552 K HN 0.213 nan 8.250 nan 0.000 0.439 553 L N 0.807 121.969 121.223 -0.102 0.000 2.079 553 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 553 L C 2.195 179.023 176.870 -0.070 0.000 1.081 553 L CA 1.196 55.989 54.840 -0.078 0.000 0.752 553 L CB -0.306 41.757 42.059 0.007 0.000 0.896 553 L HN 0.243 nan 8.230 nan 0.000 0.433 554 I N -0.722 119.817 120.570 -0.050 0.000 2.617 554 I HA -0.220 3.949 4.170 -0.001 0.000 0.256 554 I C 2.084 178.184 176.117 -0.029 0.000 1.167 554 I CA 0.911 62.193 61.300 -0.030 0.000 1.469 554 I CB -0.279 37.711 38.000 -0.017 0.000 1.098 554 I HN 0.265 nan 8.210 nan 0.000 0.436 555 D N 1.826 122.192 120.400 -0.056 0.000 2.088 555 D HA -0.221 4.418 4.640 -0.001 0.000 0.191 555 D C 2.092 178.356 176.300 -0.059 0.000 0.992 555 D CA 1.809 55.773 54.000 -0.060 0.000 0.831 555 D CB -0.060 40.684 40.800 -0.094 0.000 0.973 555 D HN 0.223 nan 8.370 nan 0.000 0.447 556 I N 0.673 121.177 120.570 -0.110 0.000 2.315 556 I HA -0.286 3.883 4.170 -0.001 0.000 0.251 556 I C 2.459 178.564 176.117 -0.021 0.000 1.125 556 I CA 1.235 62.477 61.300 -0.096 0.000 1.392 556 I CB -0.364 37.538 38.000 -0.164 0.000 1.065 556 I HN 0.149 nan 8.210 nan 0.000 0.424 557 A N 0.615 123.427 122.820 -0.014 0.000 1.877 557 A HA -0.256 4.064 4.320 -0.001 0.000 0.216 557 A C 2.464 180.150 177.584 0.171 0.000 1.186 557 A CA 2.039 54.100 52.037 0.041 0.000 0.620 557 A CB -0.622 18.381 19.000 0.004 0.000 0.822 557 A HN 0.429 nan 8.150 nan 0.000 0.443 558 R N -0.566 119.998 120.500 0.108 0.000 2.062 558 R HA -0.123 4.216 4.340 -0.001 0.000 0.229 558 R C 2.314 178.669 176.300 0.093 0.000 1.128 558 R CA 1.537 57.703 56.100 0.110 0.000 0.960 558 R CB -0.426 29.909 30.300 0.058 0.000 0.855 558 R HN 0.628 nan 8.270 nan 0.000 0.432 559 Q N -0.413 119.422 119.800 0.058 0.000 2.152 559 Q HA -0.170 4.169 4.340 -0.001 0.000 0.206 559 Q C 1.869 177.912 176.000 0.072 0.000 0.985 559 Q CA 2.232 58.067 55.803 0.053 0.000 0.863 559 Q CB -0.092 28.656 28.738 0.018 0.000 0.904 559 Q HN 0.412 nan 8.270 nan 0.000 0.422 560 T N 0.366 114.985 114.554 0.110 0.000 2.942 560 T HA 0.006 4.355 4.350 -0.001 0.000 0.265 560 T C 1.821 176.599 174.700 0.131 0.000 1.062 560 T CA 0.889 63.079 62.100 0.149 0.000 1.139 560 T CB -0.081 68.925 68.868 0.230 0.000 0.883 560 T HN 0.373 nan 8.240 nan 0.000 0.468 561 A N 1.653 124.592 122.820 0.199 0.000 1.930 561 A HA -0.070 4.250 4.320 -0.001 0.000 0.217 561 A C 2.329 179.812 177.584 -0.169 0.000 1.175 561 A CA 1.301 53.341 52.037 0.005 0.000 0.627 561 A CB -0.401 18.710 19.000 0.185 0.000 0.815 561 A HN 0.364 nan 8.150 nan 0.000 0.443 562 R N -0.901 119.564 120.500 -0.058 0.000 2.073 562 R HA -0.094 4.246 4.340 -0.001 0.000 0.234 562 R C 2.352 178.495 176.300 -0.262 0.000 1.134 562 R CA 1.438 57.503 56.100 -0.058 0.000 0.952 562 R CB -0.548 29.818 30.300 0.111 0.000 0.850 562 R HN 0.520 nan 8.270 nan 0.000 0.433 563 G N -0.174 108.460 108.800 -0.278 0.000 2.430 563 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.216 563 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.216 563 G C 1.313 175.997 174.900 -0.361 0.000 1.146 563 G CA 0.137 45.001 45.100 -0.395 0.000 0.793 563 G HN 0.023 nan 8.290 nan 0.000 0.537 564 M N 1.212 120.502 119.600 -0.516 0.000 2.065 564 M HA -0.065 4.414 4.480 -0.001 0.000 0.259 564 M C 2.060 177.709 176.300 -1.085 0.000 1.069 564 M CA 1.565 56.289 55.300 -0.959 0.000 1.110 564 M CB -1.159 30.436 32.600 -1.676 0.000 1.328 564 M HN 0.294 nan 8.290 nan 0.000 0.405 565 D N -1.023 118.833 120.400 -0.907 0.000 2.190 565 D HA -0.244 4.396 4.640 -0.001 0.000 0.200 565 D C 1.942 178.072 176.300 -0.284 0.000 0.992 565 D CA 1.271 54.993 54.000 -0.464 0.000 0.854 565 D CB -0.100 40.575 40.800 -0.207 0.000 0.936 565 D HN 0.437 nan 8.370 nan 0.000 0.462 566 Y N 0.383 120.438 120.300 -0.410 0.000 2.206 566 Y HA -0.001 4.548 4.550 -0.001 0.000 0.292 566 Y C 1.915 177.682 175.900 -0.222 0.000 1.123 566 Y CA 1.175 59.081 58.100 -0.325 0.000 1.142 566 Y CB -0.201 37.937 38.460 -0.537 0.000 1.006 566 Y HN -0.032 nan 8.280 nan 0.000 0.518 567 L N -0.328 120.847 121.223 -0.081 0.000 1.956 567 L HA -0.349 3.990 4.340 -0.001 0.000 0.216 567 L C 2.431 179.284 176.870 -0.028 0.000 1.073 567 L CA 2.143 56.963 54.840 -0.032 0.000 0.762 567 L CB -1.205 40.879 42.059 0.042 0.000 0.889 567 L HN 0.351 nan 8.230 nan 0.000 0.433 568 H N -0.734 118.192 119.070 -0.240 0.000 2.492 568 H HA -0.144 4.411 4.556 -0.001 0.000 0.296 568 H C 2.115 177.189 175.328 -0.423 0.000 1.095 568 H CA 0.540 56.345 56.048 -0.406 0.000 1.281 568 H CB 0.153 29.557 29.762 -0.596 0.000 1.374 568 H HN 0.461 nan 8.280 nan 0.000 0.545 569 A N 0.792 123.482 122.820 -0.216 0.000 1.984 569 A HA -0.033 4.287 4.320 -0.001 0.000 0.214 569 A C 1.940 179.396 177.584 -0.214 0.000 1.173 569 A CA 0.410 52.314 52.037 -0.221 0.000 0.673 569 A CB 0.184 19.041 19.000 -0.238 0.000 0.830 569 A HN 0.047 nan 8.150 nan 0.000 0.453 570 K N 1.026 121.257 120.400 -0.281 0.000 2.551 570 K HA 0.058 4.377 4.320 -0.001 0.000 0.192 570 K C 0.150 176.707 176.600 -0.071 0.000 1.027 570 K CA 0.732 56.893 56.287 -0.210 0.000 1.059 570 K CB -0.462 31.868 32.500 -0.284 0.000 0.831 570 K HN 0.489 nan 8.250 nan 0.000 0.508 571 S N 0.368 116.071 115.700 0.004 0.000 3.706 571 S HA -0.182 4.287 4.470 -0.001 0.000 0.363 571 S C 0.117 174.798 174.600 0.136 0.000 0.999 571 S CA 0.365 58.658 58.200 0.154 0.000 1.143 571 S CB -1.917 61.341 63.200 0.097 0.000 0.902 571 S HN 0.348 nan 8.310 nan 0.000 0.476 572 I N 1.419 122.086 120.570 0.162 0.000 2.418 572 I HA 0.454 4.623 4.170 -0.001 0.000 0.287 572 I C 0.143 176.397 176.117 0.229 0.000 1.008 572 I CA -0.757 60.613 61.300 0.116 0.000 1.104 572 I CB 1.367 39.393 38.000 0.043 0.000 1.264 572 I HN 0.257 nan 8.210 nan 0.000 0.438 573 I N 5.430 126.079 120.570 0.131 0.000 2.353 573 I HA 0.148 4.317 4.170 -0.001 0.000 0.293 573 I C 1.313 177.498 176.117 0.114 0.000 0.992 573 I CA -0.504 60.886 61.300 0.150 0.000 1.268 573 I CB 1.282 39.288 38.000 0.010 0.000 1.387 573 I HN 0.664 nan 8.210 nan 0.000 0.478 574 H N 6.400 125.535 119.070 0.109 0.000 2.395 574 H HA -0.003 4.552 4.556 -0.001 0.000 0.299 574 H C 1.048 176.355 175.328 -0.037 0.000 1.070 574 H CA 1.293 57.366 56.048 0.042 0.000 1.356 574 H CB 0.391 30.198 29.762 0.074 0.000 1.401 574 H HN 0.593 nan 8.280 nan 0.000 0.524 575 R N -0.077 120.499 120.500 0.127 0.000 4.000 575 R HA -0.174 4.166 4.340 -0.001 0.000 0.348 575 R C -0.350 175.946 176.300 -0.007 0.000 1.204 575 R CA 1.236 57.250 56.100 -0.144 0.000 0.987 575 R CB -1.173 28.829 30.300 -0.497 0.000 1.446 575 R HN 0.444 nan 8.270 nan 0.000 0.555 576 D N -0.479 120.092 120.400 0.285 0.000 3.888 576 D HA 0.023 4.662 4.640 -0.001 0.000 0.271 576 D C -1.097 175.173 176.300 -0.050 0.000 1.399 576 D CA -0.373 53.730 54.000 0.171 0.000 0.775 576 D CB -0.106 40.775 40.800 0.136 0.000 1.356 576 D HN 0.013 nan 8.370 nan 0.000 0.753 577 L N 2.290 123.406 121.223 -0.179 0.000 2.371 577 L HA 0.474 4.814 4.340 -0.001 0.000 0.272 577 L C -0.371 176.309 176.870 -0.317 0.000 1.124 577 L CA 0.693 55.307 54.840 -0.375 0.000 0.816 577 L CB 0.462 42.413 42.059 -0.180 0.000 1.129 577 L HN 0.205 nan 8.230 nan 0.000 0.448 578 K N 1.049 121.195 120.400 -0.424 0.000 2.653 578 K HA 0.183 4.503 4.320 -0.001 0.000 0.274 578 K C 0.326 176.707 176.600 -0.365 0.000 0.974 578 K CA -0.045 55.763 56.287 -0.799 0.000 0.868 578 K CB 0.393 31.914 32.500 -1.631 0.000 1.408 578 K HN 0.423 nan 8.250 nan 0.000 0.397 579 S N 1.086 116.731 115.700 -0.093 0.000 2.380 579 S HA -0.346 4.124 4.470 -0.001 0.000 0.229 579 S C 1.619 176.219 174.600 0.001 0.000 1.043 579 S CA 2.124 60.379 58.200 0.092 0.000 1.038 579 S CB -0.653 62.760 63.200 0.355 0.000 0.872 579 S HN 0.771 nan 8.310 nan 0.000 0.456 580 N N 2.911 121.485 118.700 -0.210 0.000 2.061 580 N HA -0.134 4.605 4.740 -0.001 0.000 0.193 580 N C 0.926 176.341 175.510 -0.158 0.000 1.030 580 N CA 1.824 54.714 53.050 -0.267 0.000 0.856 580 N CB -0.461 37.660 38.487 -0.610 0.000 1.023 580 N HN 0.485 nan 8.380 nan 0.000 0.424 581 N N -0.214 118.391 118.700 -0.157 0.000 2.383 581 N HA 0.110 4.850 4.740 -0.001 0.000 0.192 581 N C -0.636 174.926 175.510 0.087 0.000 1.141 581 N CA 0.257 53.307 53.050 -0.000 0.000 0.851 581 N CB 0.132 38.626 38.487 0.012 0.000 0.976 581 N HN 0.412 nan 8.380 nan 0.000 0.465 582 I N 0.666 121.283 120.570 0.079 0.000 2.312 582 I HA 0.230 4.400 4.170 -0.001 0.000 0.290 582 I C -0.186 176.050 176.117 0.197 0.000 1.008 582 I CA -0.669 60.704 61.300 0.123 0.000 1.226 582 I CB 0.418 38.460 38.000 0.071 0.000 1.371 582 I HN -0.214 nan 8.210 nan 0.000 0.468 583 F N 5.985 125.942 119.950 0.012 0.000 2.380 583 F HA 0.466 4.992 4.527 -0.001 0.000 0.321 583 F C 0.432 176.258 175.800 0.044 0.000 1.103 583 F CA -0.511 57.502 58.000 0.023 0.000 1.067 583 F CB 1.251 40.241 39.000 -0.018 0.000 1.265 583 F HN 0.245 nan 8.300 nan 0.000 0.517 584 L N 3.352 124.638 121.223 0.105 0.000 2.784 584 L HA 0.154 4.493 4.340 -0.001 0.000 0.241 584 L C -0.603 176.339 176.870 0.120 0.000 1.352 584 L CA -0.687 54.197 54.840 0.073 0.000 0.911 584 L CB -0.400 41.637 42.059 -0.036 0.000 1.227 584 L HN 0.578 nan 8.230 nan 0.000 0.501 585 H N 1.523 120.646 119.070 0.088 0.000 3.134 585 H HA -0.167 4.388 4.556 -0.001 0.000 0.326 585 H C 0.902 176.251 175.328 0.035 0.000 1.017 585 H CA 1.547 57.637 56.048 0.071 0.000 1.359 585 H CB 0.539 30.336 29.762 0.058 0.000 1.300 585 H HN 0.467 nan 8.280 nan 0.000 0.596 586 E N 1.915 121.908 120.200 -0.344 0.000 2.883 586 E HA -0.319 4.030 4.350 -0.001 0.000 0.271 586 E C 0.650 177.171 176.600 -0.132 0.000 1.049 586 E CA 1.295 57.493 56.400 -0.337 0.000 0.817 586 E CB -1.251 28.124 29.700 -0.541 0.000 1.407 586 E HN 0.881 nan 8.360 nan 0.000 0.434 587 D N -1.573 118.799 120.400 -0.045 0.000 2.394 587 D HA -0.276 4.364 4.640 -0.001 0.000 0.169 587 D C -0.171 176.071 176.300 -0.096 0.000 1.214 587 D CA 1.833 55.825 54.000 -0.014 0.000 1.131 587 D CB -1.150 39.658 40.800 0.013 0.000 1.157 587 D HN 0.578 nan 8.370 nan 0.000 0.455 588 N N -0.396 118.232 118.700 -0.120 0.000 2.581 588 N HA 0.156 4.896 4.740 -0.001 0.000 0.274 588 N C -1.569 173.863 175.510 -0.131 0.000 1.629 588 N CA -0.116 52.833 53.050 -0.169 0.000 0.884 588 N CB 0.239 38.612 38.487 -0.191 0.000 1.423 588 N HN -0.029 nan 8.380 nan 0.000 0.507 589 T N -0.608 113.902 114.554 -0.075 0.000 2.991 589 T HA 0.396 4.746 4.350 -0.001 0.000 0.303 589 T C -0.432 174.288 174.700 0.034 0.000 1.015 589 T CA -0.570 61.514 62.100 -0.028 0.000 1.007 589 T CB 1.937 70.797 68.868 -0.013 0.000 1.034 589 T HN -0.008 nan 8.240 nan 0.000 0.446 590 V N 4.047 123.976 119.914 0.025 0.000 2.686 590 V HA 0.358 4.477 4.120 -0.001 0.000 0.295 590 V C 0.076 176.219 176.094 0.081 0.000 1.055 590 V CA -0.163 62.169 62.300 0.052 0.000 1.050 590 V CB 0.651 32.496 31.823 0.036 0.000 0.984 590 V HN 0.714 nan 8.190 nan 0.000 0.482 591 K N 5.779 126.242 120.400 0.105 0.000 2.578 591 K HA 0.538 4.858 4.320 -0.001 0.000 0.250 591 K C -1.050 175.599 176.600 0.083 0.000 0.955 591 K CA -0.472 55.861 56.287 0.077 0.000 0.825 591 K CB 2.393 34.918 32.500 0.041 0.000 1.151 591 K HN 0.433 nan 8.250 nan 0.000 0.432 592 I N 1.131 121.738 120.570 0.063 0.000 2.612 592 I HA 0.432 4.602 4.170 -0.001 0.000 0.295 592 I C 0.975 177.148 176.117 0.093 0.000 1.011 592 I CA 0.124 61.475 61.300 0.084 0.000 1.326 592 I CB 1.494 39.538 38.000 0.073 0.000 1.427 592 I HN 0.833 nan 8.210 nan 0.000 0.537 593 G N 3.219 112.115 108.800 0.161 0.000 2.726 593 G HA2 0.254 4.213 3.960 -0.001 0.000 0.198 593 G HA3 0.254 4.213 3.960 -0.001 0.000 0.198 593 G C -1.937 173.063 174.900 0.167 0.000 1.195 593 G CA -0.228 44.943 45.100 0.118 0.000 0.951 593 G HN 0.483 nan 8.290 nan 0.000 0.532 594 D N -0.786 119.678 120.400 0.108 0.000 2.857 594 D HA 0.506 5.146 4.640 -0.001 0.000 0.227 594 D C -1.275 175.182 176.300 0.261 0.000 1.192 594 D CA -0.372 53.716 54.000 0.146 0.000 0.857 594 D CB 2.989 43.830 40.800 0.068 0.000 1.645 594 D HN 0.066 nan 8.370 nan 0.000 0.482 615 G N 2.395 111.263 108.800 0.114 0.000 2.336 615 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.233 615 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.233 615 G C 0.611 175.629 174.900 0.198 0.000 1.053 615 G CA 0.727 45.910 45.100 0.137 0.000 0.625 615 G HN 1.862 nan 8.290 nan 0.000 0.511 616 S N 0.484 116.294 115.700 0.182 0.000 2.849 616 S HA 0.615 5.084 4.470 -0.001 0.000 0.244 616 S C 1.353 176.184 174.600 0.386 0.000 1.297 616 S CA 0.158 58.505 58.200 0.245 0.000 1.241 616 S CB 0.301 63.557 63.200 0.093 0.000 0.958 616 S HN 0.542 nan 8.310 nan 0.000 0.489 617 I N 0.460 121.250 120.570 0.366 0.000 3.708 617 I HA 0.185 4.355 4.170 -0.001 0.000 0.302 617 I C 1.263 177.532 176.117 0.252 0.000 1.255 617 I CA 0.320 61.773 61.300 0.255 0.000 1.362 617 I CB 0.017 38.103 38.000 0.145 0.000 1.100 617 I HN 0.398 nan 8.210 nan 0.000 0.434 618 L N 0.116 121.476 121.223 0.229 0.000 2.265 618 L HA -0.148 4.192 4.340 -0.001 0.000 0.215 618 L C 1.625 178.450 176.870 -0.076 0.000 1.117 618 L CA 1.351 56.148 54.840 -0.072 0.000 0.782 618 L CB -0.451 41.227 42.059 -0.635 0.000 0.914 618 L HN 0.338 nan 8.230 nan 0.000 0.441 619 W N -1.074 120.356 121.300 0.216 0.000 3.067 619 W HA 0.346 5.005 4.660 -0.001 0.000 0.417 619 W C 0.218 176.933 176.519 0.326 0.000 1.029 619 W CA -0.497 57.008 57.345 0.267 0.000 1.992 619 W CB 0.050 29.619 29.460 0.181 0.000 1.122 619 W HN 0.054 nan 8.180 nan 0.000 0.681 620 M N 0.851 120.689 119.600 0.397 0.000 2.129 620 M HA 0.430 4.910 4.480 -0.001 0.000 0.348 620 M C 0.523 176.695 176.300 -0.213 0.000 1.116 620 M CA -0.229 55.172 55.300 0.168 0.000 1.022 620 M CB 1.474 34.134 32.600 0.101 0.000 1.599 620 M HN -0.163 nan 8.290 nan 0.000 0.449 621 A N 5.935 128.541 122.820 -0.358 0.000 2.531 621 A HA 0.240 4.560 4.320 -0.001 0.000 0.236 621 A C -1.869 175.449 177.584 -0.444 0.000 1.062 621 A CA -1.037 50.548 52.037 -0.754 0.000 0.760 621 A CB -0.470 18.339 19.000 -0.319 0.000 0.995 621 A HN 0.649 nan 8.150 nan 0.000 0.501 622 P HA -0.227 nan 4.420 nan 0.000 0.216 622 P C 1.299 178.490 177.300 -0.181 0.000 1.150 622 P CA 1.681 64.638 63.100 -0.238 0.000 0.843 622 P CB 0.074 31.664 31.700 -0.184 0.000 0.787 623 E N 0.022 120.118 120.200 -0.174 0.000 2.409 623 E HA -0.077 4.272 4.350 -0.001 0.000 0.198 623 E C 1.456 177.942 176.600 -0.191 0.000 1.024 623 E CA 1.045 57.357 56.400 -0.146 0.000 0.861 623 E CB -1.003 28.630 29.700 -0.112 0.000 0.788 623 E HN 0.133 nan 8.360 nan 0.000 0.521 624 V N 0.889 120.656 119.914 -0.244 0.000 2.599 624 V HA -0.039 4.081 4.120 -0.001 0.000 0.245 624 V C 2.499 178.467 176.094 -0.209 0.000 1.046 624 V CA 0.839 62.941 62.300 -0.331 0.000 1.065 624 V CB -0.345 31.231 31.823 -0.412 0.000 0.703 624 V HN 0.130 nan 8.190 nan 0.000 0.464 625 I N 0.763 121.237 120.570 -0.160 0.000 2.617 625 I HA -0.124 4.046 4.170 -0.001 0.000 0.256 625 I C 2.617 178.677 176.117 -0.096 0.000 1.167 625 I CA 1.444 62.678 61.300 -0.110 0.000 1.469 625 I CB -0.103 37.833 38.000 -0.106 0.000 1.098 625 I HN 0.365 nan 8.210 nan 0.000 0.436 626 R N -0.092 120.345 120.500 -0.105 0.000 2.167 626 R HA 0.238 4.577 4.340 -0.001 0.000 0.201 626 R C 0.183 176.439 176.300 -0.074 0.000 1.024 626 R CA -0.170 55.880 56.100 -0.083 0.000 1.053 626 R CB 0.268 30.519 30.300 -0.082 0.000 0.987 626 R HN -0.076 nan 8.270 nan 0.000 0.493 627 M N 0.618 120.167 119.600 -0.086 0.000 7.082 627 M HA -0.147 4.333 4.480 -0.001 0.000 0.157 627 M C -1.559 174.706 176.300 -0.058 0.000 0.651 627 M CA 1.317 56.573 55.300 -0.074 0.000 1.293 627 M CB -0.548 32.017 32.600 -0.059 0.000 0.572 627 M HN 0.614 nan 8.290 nan 0.000 0.190 628 Q N 2.074 121.842 119.800 -0.052 0.000 3.604 628 Q HA 0.311 4.650 4.340 -0.001 0.000 0.121 628 Q C -1.214 174.759 176.000 -0.045 0.000 0.960 628 Q CA 0.580 56.357 55.803 -0.044 0.000 1.290 628 Q CB 0.313 29.025 28.738 -0.044 0.000 1.364 628 Q HN 1.250 nan 8.270 nan 0.000 0.595 629 D N 1.384 121.763 120.400 -0.034 0.000 10.830 629 D HA -0.193 4.447 4.640 -0.001 0.000 0.342 629 D C 0.677 176.960 176.300 -0.028 0.000 3.116 629 D CA 1.651 55.633 54.000 -0.030 0.000 2.688 629 D CB -0.167 40.614 40.800 -0.033 0.000 1.183 629 D HN 0.823 nan 8.370 nan 0.000 0.934 630 S N 2.657 118.347 115.700 -0.016 0.000 2.353 630 S HA -0.243 4.226 4.470 -0.001 0.000 0.222 630 S C 0.926 175.529 174.600 0.005 0.000 1.035 630 S CA 1.571 59.768 58.200 -0.005 0.000 1.025 630 S CB -0.163 63.038 63.200 0.002 0.000 0.902 630 S HN 0.534 nan 8.310 nan 0.000 0.440 631 N N 2.659 121.363 118.700 0.006 0.000 2.439 631 N HA 0.361 5.100 4.740 -0.001 0.000 0.243 631 N C -1.614 173.880 175.510 -0.026 0.000 1.088 631 N CA -2.163 50.903 53.050 0.028 0.000 0.940 631 N CB 1.588 40.092 38.487 0.030 0.000 1.180 631 N HN 0.298 nan 8.380 nan 0.000 0.505 632 P HA -0.151 nan 4.420 nan 0.000 0.216 632 P C -0.156 177.054 177.300 -0.150 0.000 1.153 632 P CA 1.140 64.122 63.100 -0.196 0.000 0.848 632 P CB 0.066 31.518 31.700 -0.414 0.000 0.787 633 Y N 1.077 121.364 120.300 -0.022 0.000 2.425 633 Y HA 0.231 4.780 4.550 -0.001 0.000 0.331 633 Y C 1.588 177.446 175.900 -0.069 0.000 1.157 633 Y CA 0.218 58.308 58.100 -0.017 0.000 1.372 633 Y CB 0.375 38.835 38.460 0.001 0.000 1.253 633 Y HN 0.092 nan 8.280 nan 0.000 0.536 634 S N 1.249 117.015 115.700 0.110 0.000 2.688 634 S HA 0.425 4.894 4.470 -0.001 0.000 0.275 634 S C 0.266 174.870 174.600 0.006 0.000 1.175 634 S CA -1.035 57.115 58.200 -0.084 0.000 0.818 634 S CB 0.302 63.455 63.200 -0.078 0.000 1.157 634 S HN 0.555 nan 8.310 nan 0.000 0.482 635 F N 0.871 120.780 119.950 -0.069 0.000 2.087 635 F HA -0.217 4.309 4.527 -0.001 0.000 0.299 635 F C 2.928 178.825 175.800 0.161 0.000 1.100 635 F CA 1.604 59.500 58.000 -0.173 0.000 1.226 635 F CB -0.433 38.394 39.000 -0.288 0.000 0.983 635 F HN 0.525 nan 8.300 nan 0.000 0.479 636 Q N 0.483 120.460 119.800 0.295 0.000 2.217 636 Q HA -0.184 4.155 4.340 -0.001 0.000 0.209 636 Q C 2.207 178.368 176.000 0.268 0.000 0.988 636 Q CA 2.064 58.009 55.803 0.236 0.000 0.878 636 Q CB -0.510 28.316 28.738 0.146 0.000 0.909 636 Q HN 0.287 nan 8.270 nan 0.000 0.424 637 S N 0.365 116.223 115.700 0.263 0.000 2.357 637 S HA -0.116 4.353 4.470 -0.001 0.000 0.221 637 S C 1.350 176.193 174.600 0.404 0.000 1.031 637 S CA 1.124 59.502 58.200 0.297 0.000 0.982 637 S CB -0.318 63.062 63.200 0.299 0.000 0.853 637 S HN 0.388 nan 8.310 nan 0.000 0.458 638 D N 1.364 122.029 120.400 0.443 0.000 2.158 638 D HA -0.084 4.555 4.640 -0.001 0.000 0.197 638 D C 2.014 178.633 176.300 0.533 0.000 0.995 638 D CA 0.729 55.029 54.000 0.500 0.000 0.846 638 D CB -0.539 40.661 40.800 0.668 0.000 0.941 638 D HN 0.173 nan 8.370 nan 0.000 0.456 639 V N 0.364 120.571 119.914 0.488 0.000 2.261 639 V HA -0.285 3.835 4.120 -0.001 0.000 0.246 639 V C 2.180 178.461 176.094 0.312 0.000 1.047 639 V CA 1.637 64.109 62.300 0.287 0.000 1.015 639 V CB -0.736 31.156 31.823 0.114 0.000 0.642 639 V HN 0.215 nan 8.190 nan 0.000 0.446 640 Y N 1.401 121.830 120.300 0.215 0.000 2.114 640 Y HA -0.320 4.230 4.550 -0.001 0.000 0.282 640 Y C 2.397 178.438 175.900 0.234 0.000 1.165 640 Y CA 1.995 60.204 58.100 0.182 0.000 1.148 640 Y CB -0.506 38.039 38.460 0.142 0.000 0.972 640 Y HN 0.167 nan 8.280 nan 0.000 0.504 641 A N -0.431 122.675 122.820 0.477 0.000 2.024 641 A HA -0.238 4.081 4.320 -0.001 0.000 0.220 641 A C 2.104 179.915 177.584 0.378 0.000 1.164 641 A CA 1.627 53.945 52.037 0.468 0.000 0.643 641 A CB -1.453 17.838 19.000 0.485 0.000 0.806 641 A HN 0.693 nan 8.150 nan 0.000 0.451 642 F N 0.909 120.982 119.950 0.206 0.000 2.206 642 F HA 0.107 4.634 4.527 -0.001 0.000 0.298 642 F C 2.230 178.084 175.800 0.090 0.000 1.090 642 F CA 1.125 59.240 58.000 0.191 0.000 1.323 642 F CB -0.639 38.531 39.000 0.283 0.000 1.028 642 F HN 0.193 nan 8.300 nan 0.000 0.492 643 G N 1.172 109.984 108.800 0.020 0.000 2.442 643 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.219 643 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.219 643 G C 1.659 176.449 174.900 -0.184 0.000 1.141 643 G CA 1.059 46.070 45.100 -0.149 0.000 0.763 643 G HN 0.357 nan 8.290 nan 0.000 0.554 644 I N 0.808 121.280 120.570 -0.164 0.000 2.353 644 I HA -0.063 4.107 4.170 -0.001 0.000 0.248 644 I C 2.851 178.983 176.117 0.025 0.000 1.119 644 I CA 0.656 61.867 61.300 -0.149 0.000 1.417 644 I CB -0.760 37.094 38.000 -0.243 0.000 1.078 644 I HN 0.038 nan 8.210 nan 0.000 0.421 645 V N 0.793 120.759 119.914 0.086 0.000 2.515 645 V HA -0.206 3.913 4.120 -0.001 0.000 0.250 645 V C 2.530 178.595 176.094 -0.049 0.000 1.058 645 V CA 1.122 63.479 62.300 0.095 0.000 1.064 645 V CB -0.373 31.476 31.823 0.043 0.000 0.675 645 V HN 0.312 nan 8.190 nan 0.000 0.461 646 L N -1.352 119.762 121.223 -0.183 0.000 2.027 646 L HA -0.199 4.141 4.340 -0.001 0.000 0.206 646 L C 2.455 179.288 176.870 -0.061 0.000 1.074 646 L CA 2.022 56.756 54.840 -0.177 0.000 0.745 646 L CB -0.586 41.329 42.059 -0.241 0.000 0.898 646 L HN 0.398 nan 8.230 nan 0.000 0.433 647 Y N 1.225 121.441 120.300 -0.141 0.000 2.070 647 Y HA -0.342 4.207 4.550 -0.001 0.000 0.280 647 Y C 2.488 178.349 175.900 -0.066 0.000 1.148 647 Y CA 1.992 60.019 58.100 -0.121 0.000 1.125 647 Y CB -0.286 38.067 38.460 -0.178 0.000 0.975 647 Y HN 0.166 nan 8.280 nan 0.000 0.492 648 E N 0.133 120.389 120.200 0.093 0.000 2.095 648 E HA -0.333 4.016 4.350 -0.001 0.000 0.212 648 E C 2.181 178.773 176.600 -0.014 0.000 1.044 648 E CA 2.293 58.752 56.400 0.098 0.000 0.857 648 E CB -0.666 29.162 29.700 0.214 0.000 0.764 648 E HN 0.525 nan 8.360 nan 0.000 0.462 649 L N -0.041 121.167 121.223 -0.026 0.000 2.093 649 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 649 L C 2.271 179.106 176.870 -0.059 0.000 1.085 649 L CA 0.745 55.570 54.840 -0.025 0.000 0.755 649 L CB -0.167 41.872 42.059 -0.033 0.000 0.904 649 L HN 0.236 nan 8.230 nan 0.000 0.435 650 M N -1.260 118.271 119.600 -0.115 0.000 2.431 650 M HA 0.120 4.600 4.480 -0.001 0.000 0.237 650 M C 1.370 177.545 176.300 -0.207 0.000 1.130 650 M CA 0.629 55.852 55.300 -0.129 0.000 1.002 650 M CB -0.483 32.051 32.600 -0.110 0.000 1.524 650 M HN 0.322 nan 8.290 nan 0.000 0.482 651 T N -4.952 109.430 114.554 -0.288 0.000 3.016 651 T HA 0.338 4.687 4.350 -0.001 0.000 0.271 651 T C 1.438 176.024 174.700 -0.190 0.000 0.968 651 T CA 0.696 62.599 62.100 -0.329 0.000 0.891 651 T CB 0.426 68.880 68.868 -0.690 0.000 1.149 651 T HN 0.464 nan 8.240 nan 0.000 0.524 652 G N 1.443 110.178 108.800 -0.109 0.000 2.205 652 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.269 652 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.269 652 G C -0.145 174.837 174.900 0.137 0.000 0.977 652 G CA 0.747 45.840 45.100 -0.012 0.000 0.652 652 G HN 0.729 nan 8.290 nan 0.000 0.539 653 Q N -0.914 118.919 119.800 0.055 0.000 2.394 653 Q HA 0.681 5.020 4.340 -0.001 0.000 0.273 653 Q C 0.179 176.197 176.000 0.030 0.000 1.089 653 Q CA -0.982 54.823 55.803 0.002 0.000 0.812 653 Q CB 1.975 30.670 28.738 -0.072 0.000 1.353 653 Q HN 0.277 nan 8.270 nan 0.000 0.438 654 L N 3.347 124.452 121.223 -0.196 0.000 2.452 654 L HA 0.280 4.620 4.340 -0.001 0.000 0.267 654 L C -1.916 174.904 176.870 -0.083 0.000 1.188 654 L CA -1.602 53.148 54.840 -0.150 0.000 0.821 654 L CB 0.073 41.984 42.059 -0.247 0.000 1.102 654 L HN 0.356 nan 8.230 nan 0.000 0.470 655 P HA 0.032 nan 4.420 nan 0.000 0.271 655 P C -1.371 175.613 177.300 -0.525 0.000 1.216 655 P CA -0.013 62.650 63.100 -0.727 0.000 0.776 655 P CB 0.352 31.249 31.700 -1.338 0.000 0.881 656 Y N -0.457 119.781 120.300 -0.104 0.000 3.027 656 Y HA -0.185 4.365 4.550 -0.001 0.000 0.146 656 Y C 1.499 177.373 175.900 -0.044 0.000 1.924 656 Y CA 0.356 58.411 58.100 -0.074 0.000 1.039 656 Y CB -3.205 35.202 38.460 -0.088 0.000 1.555 656 Y HN 0.248 nan 8.280 nan 0.000 0.371 657 S N -0.056 115.684 115.700 0.067 0.000 2.338 657 S HA -0.182 4.287 4.470 -0.001 0.000 0.218 657 S C 1.348 175.975 174.600 0.046 0.000 1.032 657 S CA 1.459 59.682 58.200 0.038 0.000 0.999 657 S CB -0.216 62.995 63.200 0.019 0.000 0.905 657 S HN 0.741 nan 8.310 nan 0.000 0.439 658 N N 0.859 119.588 118.700 0.049 0.000 2.601 658 N HA 0.091 4.831 4.740 -0.001 0.000 0.201 658 N C -0.891 174.639 175.510 0.034 0.000 1.355 658 N CA 0.312 53.383 53.050 0.036 0.000 0.880 658 N CB 0.056 38.562 38.487 0.031 0.000 1.071 658 N HN 0.226 nan 8.380 nan 0.000 0.454 659 I N 0.702 121.300 120.570 0.046 0.000 2.521 659 I HA 0.131 4.300 4.170 -0.001 0.000 0.277 659 I C -0.449 175.682 176.117 0.024 0.000 1.054 659 I CA -0.420 60.892 61.300 0.020 0.000 1.117 659 I CB 1.103 39.097 38.000 -0.010 0.000 1.217 659 I HN -0.066 nan 8.210 nan 0.000 0.469 660 N N 5.638 124.348 118.700 0.016 0.000 3.234 660 N HA 0.245 4.985 4.740 -0.001 0.000 0.272 660 N C -0.784 174.733 175.510 0.012 0.000 1.254 660 N CA 0.139 53.201 53.050 0.019 0.000 1.087 660 N CB 0.114 38.613 38.487 0.019 0.000 1.356 660 N HN 0.465 nan 8.380 nan 0.000 0.511 661 N N 1.116 119.819 118.700 0.007 0.000 3.507 661 N HA -0.013 4.726 4.740 -0.001 0.000 0.212 661 N C 0.862 176.364 175.510 -0.014 0.000 1.340 661 N CA -0.086 52.962 53.050 -0.004 0.000 0.844 661 N CB 0.681 39.160 38.487 -0.013 0.000 1.647 661 N HN 0.468 nan 8.380 nan 0.000 0.694 662 R N 1.252 121.751 120.500 -0.002 0.000 2.133 662 R HA -0.130 4.209 4.340 -0.001 0.000 0.247 662 R C 0.098 176.381 176.300 -0.029 0.000 1.151 662 R CA 1.568 57.664 56.100 -0.007 0.000 0.971 662 R CB -0.135 30.172 30.300 0.011 0.000 0.866 662 R HN 0.239 nan 8.270 nan 0.000 0.447 663 D N 0.464 120.849 120.400 -0.026 0.000 2.224 663 D HA -0.098 4.541 4.640 -0.001 0.000 0.205 663 D C 2.052 178.321 176.300 -0.051 0.000 0.965 663 D CA 0.839 54.819 54.000 -0.033 0.000 0.852 663 D CB -0.063 40.724 40.800 -0.023 0.000 0.947 663 D HN 0.458 nan 8.370 nan 0.000 0.494 664 Q N 0.355 120.120 119.800 -0.058 0.000 1.994 664 Q HA -0.051 4.288 4.340 -0.001 0.000 0.198 664 Q C 2.630 178.550 176.000 -0.133 0.000 0.976 664 Q CA 0.646 56.400 55.803 -0.081 0.000 0.828 664 Q CB -0.060 28.636 28.738 -0.071 0.000 0.894 664 Q HN 0.333 nan 8.270 nan 0.000 0.432 665 I N 0.930 121.399 120.570 -0.168 0.000 2.087 665 I HA -0.352 3.818 4.170 -0.001 0.000 0.240 665 I C 2.400 178.393 176.117 -0.206 0.000 1.054 665 I CA 1.465 62.598 61.300 -0.279 0.000 1.311 665 I CB -0.498 37.355 38.000 -0.245 0.000 1.024 665 I HN 0.160 nan 8.210 nan 0.000 0.402 666 I N 0.465 120.960 120.570 -0.124 0.000 2.286 666 I HA -0.294 3.875 4.170 -0.001 0.000 0.248 666 I C 2.694 178.757 176.117 -0.092 0.000 1.115 666 I CA 1.794 63.039 61.300 -0.091 0.000 1.392 666 I CB -0.383 37.585 38.000 -0.054 0.000 1.065 666 I HN 0.379 nan 8.210 nan 0.000 0.418 667 E N 1.263 121.411 120.200 -0.087 0.000 2.028 667 E HA -0.218 4.131 4.350 -0.001 0.000 0.190 667 E C 2.261 178.807 176.600 -0.089 0.000 0.984 667 E CA 1.214 57.569 56.400 -0.076 0.000 0.800 667 E CB -0.181 29.482 29.700 -0.061 0.000 0.758 667 E HN 0.321 nan 8.360 nan 0.000 0.448 668 M N 0.271 119.804 119.600 -0.111 0.000 2.419 668 M HA -0.034 4.445 4.480 -0.001 0.000 0.264 668 M C 1.959 178.182 176.300 -0.128 0.000 1.082 668 M CA 0.494 55.727 55.300 -0.113 0.000 1.119 668 M CB 0.479 33.005 32.600 -0.124 0.000 1.398 668 M HN 0.066 nan 8.290 nan 0.000 0.453 669 V N -0.531 119.283 119.914 -0.167 0.000 2.548 669 V HA -0.106 4.013 4.120 -0.001 0.000 0.249 669 V C 2.407 178.428 176.094 -0.122 0.000 1.055 669 V CA 1.967 64.174 62.300 -0.156 0.000 1.065 669 V CB -1.291 30.419 31.823 -0.188 0.000 0.681 669 V HN 0.596 nan 8.190 nan 0.000 0.462 670 G N -0.466 108.266 108.800 -0.113 0.000 2.402 670 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.216 670 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.216 670 G C 1.758 176.611 174.900 -0.077 0.000 1.162 670 G CA 0.649 45.691 45.100 -0.096 0.000 0.777 670 G HN 0.392 nan 8.290 nan 0.000 0.539 671 R N -0.243 120.215 120.500 -0.070 0.000 2.148 671 R HA 0.159 4.498 4.340 -0.001 0.000 0.223 671 R C 1.530 177.803 176.300 -0.045 0.000 1.088 671 R CA 0.734 56.802 56.100 -0.054 0.000 0.985 671 R CB -0.121 30.149 30.300 -0.051 0.000 0.880 671 R HN 0.419 nan 8.270 nan 0.000 0.451 672 G N -0.053 108.718 108.800 -0.048 0.000 2.291 672 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.271 672 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.271 672 G C 0.244 175.131 174.900 -0.022 0.000 1.099 672 G CA 0.388 45.470 45.100 -0.030 0.000 0.919 672 G HN 0.437 nan 8.290 nan 0.000 0.496 673 S N -1.505 114.176 115.700 -0.032 0.000 2.604 673 S HA 0.485 4.954 4.470 -0.001 0.000 0.235 673 S C 0.593 175.181 174.600 -0.019 0.000 1.043 673 S CA -0.268 57.918 58.200 -0.023 0.000 0.997 673 S CB 0.953 64.135 63.200 -0.030 0.000 0.956 673 S HN 0.570 nan 8.310 nan 0.000 0.535 674 L N 2.090 123.293 121.223 -0.033 0.000 2.341 674 L HA 0.696 5.036 4.340 -0.001 0.000 0.278 674 L C -1.020 175.888 176.870 0.064 0.000 1.005 674 L CA -0.151 54.672 54.840 -0.028 0.000 0.818 674 L CB 1.967 43.921 42.059 -0.175 0.000 1.259 674 L HN 0.150 nan 8.230 nan 0.000 0.418 675 S N 3.479 119.266 115.700 0.145 0.000 2.627 675 S HA 0.638 5.107 4.470 -0.001 0.000 0.283 675 S C -2.599 172.080 174.600 0.132 0.000 1.127 675 S CA -0.912 57.387 58.200 0.165 0.000 0.863 675 S CB 2.418 65.660 63.200 0.070 0.000 1.121 675 S HN 0.433 nan 8.310 nan 0.000 0.479 676 P HA 0.182 nan 4.420 nan 0.000 0.271 676 P C -1.116 176.062 177.300 -0.202 0.000 1.216 676 P CA -0.304 62.487 63.100 -0.515 0.000 0.776 676 P CB 0.276 31.349 31.700 -1.044 0.000 0.881 677 D N 2.499 122.848 120.400 -0.086 0.000 2.359 677 D HA 0.019 4.658 4.640 -0.001 0.000 0.250 677 D C 0.926 177.356 176.300 0.217 0.000 1.264 677 D CA 0.198 54.248 54.000 0.082 0.000 0.911 677 D CB 0.082 40.940 40.800 0.096 0.000 1.056 677 D HN 0.266 nan 8.370 nan 0.000 0.499 678 L N 2.759 124.064 121.223 0.137 0.000 2.465 678 L HA -0.084 4.255 4.340 -0.001 0.000 0.224 678 L C 2.212 179.123 176.870 0.069 0.000 1.145 678 L CA 0.465 55.387 54.840 0.136 0.000 0.834 678 L CB -0.294 41.809 42.059 0.073 0.000 0.944 678 L HN 0.347 nan 8.230 nan 0.000 0.451 679 S N 0.302 116.034 115.700 0.053 0.000 2.515 679 S HA -0.085 4.385 4.470 -0.001 0.000 0.231 679 S C 1.604 176.204 174.600 -0.001 0.000 0.987 679 S CA 0.500 58.712 58.200 0.020 0.000 0.936 679 S CB -0.042 63.169 63.200 0.019 0.000 0.766 679 S HN 0.424 nan 8.310 nan 0.000 0.528 680 K N 1.952 122.349 120.400 -0.004 0.000 2.458 680 K HA 0.165 4.484 4.320 -0.001 0.000 0.194 680 K C 0.779 177.297 176.600 -0.136 0.000 1.024 680 K CA 0.169 56.419 56.287 -0.062 0.000 1.108 680 K CB -0.207 32.255 32.500 -0.064 0.000 0.846 680 K HN 0.507 nan 8.250 nan 0.000 0.518 681 V N -0.060 119.781 119.914 -0.121 0.000 3.139 681 V HA 0.067 4.187 4.120 -0.001 0.000 0.307 681 V C 0.593 176.630 176.094 -0.094 0.000 1.095 681 V CA -0.839 61.379 62.300 -0.136 0.000 1.160 681 V CB 0.208 31.978 31.823 -0.088 0.000 1.003 681 V HN 0.150 nan 8.190 nan 0.000 0.489 682 R N 2.072 122.518 120.500 -0.090 0.000 2.784 682 R HA 0.145 4.485 4.340 -0.001 0.000 0.266 682 R C 1.577 177.850 176.300 -0.045 0.000 1.044 682 R CA 0.570 56.632 56.100 -0.063 0.000 1.151 682 R CB 0.423 30.690 30.300 -0.056 0.000 1.037 682 R HN 1.073 nan 8.270 nan 0.000 0.478 683 S N 0.738 116.417 115.700 -0.036 0.000 2.631 683 S HA -0.034 4.436 4.470 -0.001 0.000 0.217 683 S C 0.491 175.078 174.600 -0.022 0.000 0.958 683 S CA 0.245 58.429 58.200 -0.026 0.000 0.920 683 S CB -0.118 63.068 63.200 -0.023 0.000 0.776 683 S HN 0.754 nan 8.310 nan 0.000 0.517 684 N N 0.037 118.723 118.700 -0.024 0.000 2.387 684 N HA 0.144 4.883 4.740 -0.001 0.000 0.259 684 N C -0.433 175.065 175.510 -0.021 0.000 1.369 684 N CA -0.475 52.564 53.050 -0.019 0.000 0.867 684 N CB -0.860 37.618 38.487 -0.016 0.000 1.341 684 N HN 0.274 nan 8.380 nan 0.000 0.495 685 C N 2.271 121.555 119.300 -0.027 0.000 2.637 685 C HA 0.406 4.865 4.460 -0.001 0.000 0.418 685 C C -1.804 173.174 174.990 -0.019 0.000 1.319 685 C CA -0.794 58.208 59.018 -0.028 0.000 1.949 685 C CB -0.367 27.349 27.740 -0.039 0.000 2.639 685 C HN 0.363 nan 8.230 nan 0.000 0.594 686 P HA 0.077 nan 4.420 nan 0.000 0.265 686 P C 0.188 177.483 177.300 -0.008 0.000 1.187 686 P CA 0.406 63.501 63.100 -0.009 0.000 0.766 686 P CB 0.389 32.085 31.700 -0.006 0.000 0.820 687 K N 1.562 121.959 120.400 -0.005 0.000 2.442 687 K HA -0.060 4.260 4.320 -0.001 0.000 0.198 687 K C 1.896 178.496 176.600 -0.000 0.000 1.042 687 K CA 0.913 57.198 56.287 -0.003 0.000 0.958 687 K CB -0.006 32.493 32.500 -0.002 0.000 0.766 687 K HN 0.282 nan 8.250 nan 0.000 0.474 688 R N -0.524 119.977 120.500 0.001 0.000 2.119 688 R HA -0.016 4.324 4.340 -0.001 0.000 0.222 688 R C 2.019 178.324 176.300 0.007 0.000 1.088 688 R CA 1.049 57.152 56.100 0.006 0.000 0.984 688 R CB -0.005 30.299 30.300 0.008 0.000 0.884 688 R HN 0.126 nan 8.270 nan 0.000 0.447 689 M N 0.876 120.477 119.600 0.003 0.000 2.160 689 M HA -0.077 4.403 4.480 -0.001 0.000 0.264 689 M C 1.905 178.203 176.300 -0.003 0.000 1.073 689 M CA 1.674 56.974 55.300 0.001 0.000 1.142 689 M CB -0.071 32.523 32.600 -0.010 0.000 1.358 689 M HN -0.212 nan 8.290 nan 0.000 0.422 690 K N -0.586 119.811 120.400 -0.005 0.000 2.160 690 K HA -0.218 4.102 4.320 -0.001 0.000 0.206 690 K C 2.233 178.837 176.600 0.006 0.000 1.047 690 K CA 1.515 57.802 56.287 0.000 0.000 0.930 690 K CB -0.043 32.457 32.500 -0.001 0.000 0.720 690 K HN 0.341 nan 8.250 nan 0.000 0.450 691 R N 0.042 120.546 120.500 0.006 0.000 2.080 691 R HA -0.058 4.281 4.340 -0.001 0.000 0.222 691 R C 2.373 178.679 176.300 0.010 0.000 1.107 691 R CA 0.654 56.758 56.100 0.008 0.000 0.980 691 R CB -0.162 30.143 30.300 0.008 0.000 0.879 691 R HN 0.110 nan 8.270 nan 0.000 0.439 692 L N 0.927 122.157 121.223 0.012 0.000 1.994 692 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 692 L C 2.244 179.124 176.870 0.017 0.000 1.071 692 L CA 1.832 56.684 54.840 0.019 0.000 0.745 692 L CB -0.498 41.582 42.059 0.034 0.000 0.892 692 L HN 0.180 nan 8.230 nan 0.000 0.431 693 M N -0.166 119.438 119.600 0.007 0.000 2.082 693 M HA -0.250 4.230 4.480 -0.001 0.000 0.258 693 M C 2.205 178.492 176.300 -0.021 0.000 1.071 693 M CA 2.656 57.949 55.300 -0.013 0.000 1.103 693 M CB -0.436 32.157 32.600 -0.012 0.000 1.307 693 M HN 0.352 nan 8.290 nan 0.000 0.409 694 A N -0.639 122.177 122.820 -0.007 0.000 2.084 694 A HA -0.224 4.096 4.320 -0.001 0.000 0.221 694 A C 1.929 179.516 177.584 0.005 0.000 1.161 694 A CA 2.143 54.177 52.037 -0.004 0.000 0.653 694 A CB -0.905 18.099 19.000 0.008 0.000 0.802 694 A HN 0.775 nan 8.150 nan 0.000 0.457 695 E N -1.610 118.595 120.200 0.007 0.000 2.400 695 E HA -0.017 4.333 4.350 -0.001 0.000 0.195 695 E C 1.274 177.885 176.600 0.018 0.000 1.012 695 E CA 0.411 56.820 56.400 0.015 0.000 0.875 695 E CB -0.007 29.699 29.700 0.011 0.000 0.859 695 E HN 0.693 nan 8.360 nan 0.000 0.498 696 C N 0.359 119.664 119.300 0.009 0.000 2.539 696 C HA 0.130 4.590 4.460 -0.001 0.000 0.268 696 C C 1.878 176.871 174.990 0.004 0.000 1.395 696 C CA 0.034 59.063 59.018 0.019 0.000 1.757 696 C CB -0.648 27.120 27.740 0.046 0.000 1.851 696 C HN 0.331 nan 8.230 nan 0.000 0.545 697 L N 0.155 121.359 121.223 -0.032 0.000 2.628 697 L HA 0.118 4.457 4.340 -0.001 0.000 0.229 697 L C 0.710 177.694 176.870 0.191 0.000 1.137 697 L CA 0.228 55.051 54.840 -0.029 0.000 0.909 697 L CB -0.413 41.557 42.059 -0.149 0.000 1.137 697 L HN 0.166 nan 8.230 nan 0.000 0.470 698 K N 1.766 122.250 120.400 0.140 0.000 2.472 698 K HA -0.018 4.302 4.320 -0.001 0.000 0.280 698 K C 0.857 177.542 176.600 0.141 0.000 1.028 698 K CA 0.149 56.506 56.287 0.116 0.000 1.045 698 K CB 0.952 33.496 32.500 0.073 0.000 0.902 698 K HN 0.174 nan 8.250 nan 0.000 0.478 699 K N 1.952 122.413 120.400 0.101 0.000 2.057 699 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 699 K C 0.290 176.907 176.600 0.030 0.000 1.049 699 K CA 1.123 57.447 56.287 0.062 0.000 0.931 699 K CB 0.079 32.600 32.500 0.036 0.000 0.714 699 K HN 0.313 nan 8.250 nan 0.000 0.440 700 K N 2.451 122.871 120.400 0.034 0.000 2.315 700 K HA 0.025 4.345 4.320 -0.001 0.000 0.291 700 K C 1.214 177.836 176.600 0.035 0.000 1.074 700 K CA 0.134 56.435 56.287 0.023 0.000 0.936 700 K CB 0.905 33.417 32.500 0.020 0.000 1.049 700 K HN 0.271 nan 8.250 nan 0.000 0.471 701 R N 1.803 122.319 120.500 0.026 0.000 2.113 701 R HA -0.236 4.103 4.340 -0.001 0.000 0.244 701 R C 0.563 176.892 176.300 0.049 0.000 1.142 701 R CA 1.657 57.783 56.100 0.043 0.000 0.953 701 R CB -0.320 29.996 30.300 0.026 0.000 0.860 701 R HN 0.337 nan 8.270 nan 0.000 0.438 702 D N 1.146 121.566 120.400 0.034 0.000 2.192 702 D HA -0.197 4.442 4.640 -0.001 0.000 0.189 702 D C 1.362 177.683 176.300 0.036 0.000 1.007 702 D CA 1.925 55.944 54.000 0.033 0.000 0.859 702 D CB -0.283 40.530 40.800 0.022 0.000 0.936 702 D HN 0.544 nan 8.370 nan 0.000 0.447 703 E N -0.209 120.012 120.200 0.036 0.000 2.512 703 E HA -0.003 4.346 4.350 -0.001 0.000 0.195 703 E C 0.003 176.626 176.600 0.038 0.000 1.083 703 E CA 0.045 56.465 56.400 0.033 0.000 0.873 703 E CB 0.190 29.908 29.700 0.030 0.000 0.897 703 E HN 0.308 nan 8.360 nan 0.000 0.514 704 R N 1.683 122.212 120.500 0.048 0.000 2.428 704 R HA 0.296 4.635 4.340 -0.001 0.000 0.294 704 R C -2.261 174.053 176.300 0.022 0.000 1.000 704 R CA -1.955 54.171 56.100 0.044 0.000 0.960 704 R CB 0.193 30.537 30.300 0.074 0.000 1.076 704 R HN -0.092 nan 8.270 nan 0.000 0.475 705 P HA 0.017 nan 4.420 nan 0.000 0.277 705 P C -0.564 176.695 177.300 -0.069 0.000 1.276 705 P CA -0.489 62.589 63.100 -0.037 0.000 0.788 705 P CB 0.656 32.320 31.700 -0.061 0.000 1.114 706 S N -1.512 114.149 115.700 -0.065 0.000 2.638 706 S HA 0.356 4.826 4.470 -0.001 0.000 0.298 706 S C 0.948 175.465 174.600 -0.138 0.000 1.111 706 S CA -0.507 57.660 58.200 -0.054 0.000 1.027 706 S CB 0.413 63.619 63.200 0.011 0.000 1.064 706 S HN 0.195 nan 8.310 nan 0.000 0.525 707 F N 1.603 121.493 119.950 -0.101 0.000 2.161 707 F HA 0.102 4.628 4.527 -0.001 0.000 0.300 707 F C -0.824 174.886 175.800 -0.149 0.000 1.089 707 F CA 1.033 58.908 58.000 -0.209 0.000 1.282 707 F CB -1.877 36.905 39.000 -0.364 0.000 1.010 707 F HN 0.483 nan 8.300 nan 0.000 0.485 708 P HA -0.219 nan 4.420 nan 0.000 0.216 708 P C 1.806 179.111 177.300 0.009 0.000 1.154 708 P CA 1.664 64.776 63.100 0.021 0.000 0.865 708 P CB -0.068 31.635 31.700 0.005 0.000 0.789 709 R N -0.605 119.888 120.500 -0.012 0.000 2.073 709 R HA 0.004 4.343 4.340 -0.001 0.000 0.229 709 R C 2.314 178.603 176.300 -0.018 0.000 1.120 709 R CA 1.022 57.113 56.100 -0.015 0.000 0.967 709 R CB -1.007 29.280 30.300 -0.022 0.000 0.862 709 R HN 0.221 nan 8.270 nan 0.000 0.436 710 I N 1.123 121.653 120.570 -0.066 0.000 2.091 710 I HA -0.369 3.800 4.170 -0.001 0.000 0.239 710 I C 2.452 178.593 176.117 0.041 0.000 1.061 710 I CA 1.142 62.409 61.300 -0.054 0.000 1.317 710 I CB -0.472 37.353 38.000 -0.293 0.000 1.031 710 I HN 0.149 nan 8.210 nan 0.000 0.401 711 L N 1.281 122.537 121.223 0.056 0.000 2.013 711 L HA -0.244 4.096 4.340 -0.001 0.000 0.212 711 L C 2.544 179.448 176.870 0.057 0.000 1.073 711 L CA 2.378 57.263 54.840 0.076 0.000 0.753 711 L CB -1.053 41.042 42.059 0.060 0.000 0.890 711 L HN 0.262 nan 8.230 nan 0.000 0.432 712 A N -1.412 121.430 122.820 0.037 0.000 1.930 712 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 712 A C 2.205 179.807 177.584 0.029 0.000 1.175 712 A CA 1.488 53.543 52.037 0.029 0.000 0.627 712 A CB -0.542 18.470 19.000 0.019 0.000 0.815 712 A HN 0.534 nan 8.150 nan 0.000 0.443 713 E N -0.134 120.085 120.200 0.030 0.000 2.106 713 E HA -0.134 4.215 4.350 -0.001 0.000 0.192 713 E C 1.976 178.599 176.600 0.038 0.000 0.984 713 E CA 0.895 57.313 56.400 0.030 0.000 0.806 713 E CB -0.263 29.454 29.700 0.028 0.000 0.750 713 E HN 0.710 nan 8.360 nan 0.000 0.458 714 I N 1.223 121.827 120.570 0.058 0.000 2.113 714 I HA -0.260 3.909 4.170 -0.001 0.000 0.238 714 I C 2.354 178.498 176.117 0.045 0.000 1.070 714 I CA 1.007 62.346 61.300 0.065 0.000 1.332 714 I CB -0.208 37.857 38.000 0.108 0.000 1.044 714 I HN 0.002 nan 8.210 nan 0.000 0.402 715 E N 0.816 121.042 120.200 0.043 0.000 2.169 715 E HA -0.287 4.063 4.350 -0.001 0.000 0.202 715 E C 1.984 178.597 176.600 0.022 0.000 1.016 715 E CA 1.657 58.076 56.400 0.031 0.000 0.817 715 E CB -0.248 29.470 29.700 0.030 0.000 0.736 715 E HN 0.601 nan 8.360 nan 0.000 0.462 716 E N -0.236 119.977 120.200 0.021 0.000 2.122 716 E HA -0.027 4.322 4.350 -0.001 0.000 0.190 716 E C 2.328 178.935 176.600 0.011 0.000 0.977 716 E CA 0.269 56.678 56.400 0.015 0.000 0.820 716 E CB -0.026 29.683 29.700 0.014 0.000 0.770 716 E HN 0.129 nan 8.360 nan 0.000 0.462 717 L N 1.031 122.262 121.223 0.013 0.000 1.943 717 L HA -0.227 4.113 4.340 -0.001 0.000 0.215 717 L C 2.620 179.493 176.870 0.005 0.000 1.074 717 L CA 1.320 56.165 54.840 0.008 0.000 0.759 717 L CB -0.729 41.336 42.059 0.010 0.000 0.888 717 L HN 0.139 nan 8.230 nan 0.000 0.433 718 A N -0.413 122.411 122.820 0.006 0.000 1.997 718 A HA -0.325 3.994 4.320 -0.001 0.000 0.226 718 A C 2.107 179.691 177.584 0.000 0.000 1.327 718 A CA 2.345 54.383 52.037 0.002 0.000 0.693 718 A CB -0.725 18.279 19.000 0.006 0.000 0.832 718 A HN 0.443 nan 8.150 nan 0.000 0.497 719 R N -1.248 119.254 120.500 0.003 0.000 3.335 719 R HA 0.279 4.619 4.340 -0.001 0.000 0.337 719 R C 0.579 176.881 176.300 0.002 0.000 1.283 719 R CA 0.513 56.615 56.100 0.002 0.000 1.246 719 R CB 0.077 30.380 30.300 0.004 0.000 1.464 719 R HN 0.737 nan 8.270 nan 0.000 0.607 720 E N -0.361 119.840 120.200 0.001 0.000 2.763 720 E HA 0.001 4.350 4.350 -0.001 0.000 0.282 720 E C -1.053 175.546 176.600 -0.000 0.000 1.124 720 E CA -0.106 56.294 56.400 0.001 0.000 2.045 720 E CB 0.305 30.007 29.700 0.003 0.000 2.468 720 E HN 0.112 nan 8.360 nan 0.000 1.058 721 L N 2.234 123.457 121.223 -0.001 0.000 2.287 721 L HA 0.513 4.852 4.340 -0.001 0.000 0.280 721 L C -0.762 176.106 176.870 -0.004 0.000 1.055 721 L CA 0.366 55.204 54.840 -0.002 0.000 0.863 721 L CB 0.940 42.997 42.059 -0.003 0.000 1.245 721 L HN 0.269 nan 8.230 nan 0.000 0.432 722 S N 0.000 115.697 115.700 -0.005 0.000 2.498 722 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 722 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 722 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 722 S HN 0.000 nan 8.310 nan 0.000 0.517