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 3bz3_1_A DATA FIRST_RESID 414 DATA SEQUENCE DYEIQRERIE LGRCIGEGQF GDVHQGIYMS PXXXXLAVAI KTCKNCTSDS DATA SEQUENCE VREKFLQEAL TMRQFDHPHI VKLIGVITEN PVWIIMELCT LGELRSFLQV DATA SEQUENCE RKYSLDLASL ILYAYQLSTA LAYLESKRFV HRDIAARNVL VSSNDCVKLG DATA SEQUENCE DFGLSRYXXX XXXXXXXXXX LPIKWMAPES INFRRFTSAS DVWMFGVCMW DATA SEQUENCE EILMHGVKPF QGVKNNDVIG RIENGERLPM PPNCPPTLYS LMTKCWAYDP DATA SEQUENCE SRRPRFTELK AQLSTILEEE KAQQEE 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 414 D HA 0.000 nan 4.640 nan 0.000 0.175 414 D C 0.000 176.235 176.300 -0.108 0.000 2.045 414 D CA 0.000 53.980 54.000 -0.034 0.000 0.868 414 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 415 Y N 1.004 121.288 120.300 -0.026 0.000 2.457 415 Y HA 0.222 4.775 4.550 0.005 0.000 0.263 415 Y C 0.783 176.659 175.900 -0.040 0.000 1.164 415 Y CA -0.256 57.822 58.100 -0.037 0.000 1.274 415 Y CB 0.614 39.043 38.460 -0.052 0.000 1.097 415 Y HN 0.307 nan 8.280 nan 0.000 0.523 416 E N 1.512 121.766 120.200 0.090 0.000 2.290 416 E HA 0.273 4.626 4.350 0.005 0.000 0.277 416 E C -0.976 175.637 176.600 0.021 0.000 1.035 416 E CA 0.229 56.655 56.400 0.044 0.000 0.873 416 E CB 0.262 29.978 29.700 0.027 0.000 1.029 416 E HN 0.230 nan 8.360 nan 0.000 0.419 417 I N 4.234 124.807 120.570 0.005 0.000 2.441 417 I HA 0.166 4.339 4.170 0.005 0.000 0.295 417 I C -0.004 176.123 176.117 0.017 0.000 0.994 417 I CA -0.793 60.505 61.300 -0.003 0.000 1.144 417 I CB 1.744 39.679 38.000 -0.108 0.000 1.314 417 I HN 0.480 nan 8.210 nan 0.000 0.445 418 Q N 4.992 124.823 119.800 0.051 0.000 2.297 418 Q HA 0.148 4.492 4.340 0.005 0.000 0.267 418 Q C 1.045 177.078 176.000 0.055 0.000 1.006 418 Q CA -0.010 55.818 55.803 0.041 0.000 0.896 418 Q CB 1.041 29.810 28.738 0.052 0.000 1.186 418 Q HN 0.439 nan 8.270 nan 0.000 0.392 419 R N 2.372 122.876 120.500 0.006 0.000 2.152 419 R HA -0.197 4.146 4.340 0.005 0.000 0.232 419 R C 0.689 177.038 176.300 0.082 0.000 1.117 419 R CA 1.439 57.546 56.100 0.011 0.000 0.981 419 R CB 0.345 30.558 30.300 -0.146 0.000 0.870 419 R HN 0.644 nan 8.270 nan 0.000 0.451 420 E N -0.189 120.047 120.200 0.059 0.000 2.333 420 E HA -0.127 4.226 4.350 0.005 0.000 0.198 420 E C 1.494 178.156 176.600 0.103 0.000 1.007 420 E CA 0.873 57.313 56.400 0.068 0.000 0.845 420 E CB 0.068 29.793 29.700 0.041 0.000 0.766 420 E HN 0.294 nan 8.360 nan 0.000 0.507 421 R N -0.011 120.576 120.500 0.146 0.000 2.297 421 R HA 0.123 4.466 4.340 0.005 0.000 0.197 421 R C -0.053 176.410 176.300 0.273 0.000 0.943 421 R CA 0.157 56.378 56.100 0.202 0.000 1.038 421 R CB 0.460 30.936 30.300 0.293 0.000 0.957 421 R HN 0.079 nan 8.270 nan 0.000 0.484 422 I N 1.444 122.159 120.570 0.242 0.000 2.321 422 I HA 0.176 4.349 4.170 0.005 0.000 0.291 422 I C -0.232 175.996 176.117 0.185 0.000 0.998 422 I CA -0.806 60.636 61.300 0.238 0.000 1.227 422 I CB 1.453 39.634 38.000 0.301 0.000 1.368 422 I HN -0.100 nan 8.210 nan 0.000 0.466 423 E N 5.223 125.498 120.200 0.126 0.000 2.109 423 E HA 0.364 4.717 4.350 0.005 0.000 0.278 423 E C -1.072 175.549 176.600 0.033 0.000 0.954 423 E CA -0.632 55.818 56.400 0.084 0.000 0.779 423 E CB 1.131 30.870 29.700 0.065 0.000 1.093 423 E HN 0.363 nan 8.360 nan 0.000 0.401 424 L N 4.278 125.498 121.223 -0.004 0.000 2.367 424 L HA 0.509 4.852 4.340 0.005 0.000 0.275 424 L C 0.622 177.478 176.870 -0.024 0.000 1.129 424 L CA 0.681 55.454 54.840 -0.111 0.000 0.839 424 L CB 0.967 42.880 42.059 -0.244 0.000 1.133 424 L HN 0.650 nan 8.230 nan 0.000 0.453 425 G N 4.372 113.183 108.800 0.019 0.000 2.890 425 G HA2 0.441 4.404 3.960 0.005 0.000 0.189 425 G HA3 0.441 4.404 3.960 0.005 0.000 0.189 425 G C -0.577 174.420 174.900 0.163 0.000 1.342 425 G CA -0.829 44.311 45.100 0.068 0.000 1.026 425 G HN 0.778 nan 8.290 nan 0.000 0.579 426 R N -2.033 118.519 120.500 0.087 0.000 2.707 426 R HA 0.373 4.716 4.340 0.005 0.000 0.270 426 R C -0.168 176.059 176.300 -0.123 0.000 1.083 426 R CA -0.509 55.616 56.100 0.041 0.000 1.182 426 R CB 0.152 30.451 30.300 -0.001 0.000 1.084 426 R HN 0.383 nan 8.270 nan 0.000 0.528 427 C N 3.438 122.538 119.300 -0.335 0.000 2.585 427 C HA 0.294 4.758 4.460 0.005 0.000 0.406 427 C C 1.477 176.307 174.990 -0.266 0.000 1.312 427 C CA -0.591 58.064 59.018 -0.605 0.000 1.924 427 C CB -1.206 26.236 27.740 -0.498 0.000 2.578 427 C HN 0.927 nan 8.230 nan 0.000 0.580 428 I N 4.080 124.517 120.570 -0.222 0.000 4.050 428 I HA 0.584 4.757 4.170 0.005 0.000 0.327 428 I C 0.520 176.593 176.117 -0.073 0.000 1.473 428 I CA 0.262 61.499 61.300 -0.104 0.000 1.124 428 I CB -0.433 37.528 38.000 -0.065 0.000 1.129 428 I HN 0.843 nan 8.210 nan 0.000 0.428 429 G N 1.094 109.839 108.800 -0.092 0.000 2.356 429 G HA2 0.184 4.147 3.960 0.005 0.000 0.300 429 G HA3 0.184 4.147 3.960 0.005 0.000 0.300 429 G C -1.959 172.920 174.900 -0.035 0.000 1.331 429 G CA -0.834 44.239 45.100 -0.045 0.000 0.905 429 G HN 0.229 nan 8.290 nan 0.000 0.587 430 E N -0.528 119.668 120.200 -0.007 0.000 2.165 430 E HA 0.562 4.915 4.350 0.005 0.000 0.266 430 E C 0.544 177.165 176.600 0.036 0.000 0.889 430 E CA -0.289 56.117 56.400 0.011 0.000 0.756 430 E CB 1.896 31.596 29.700 -0.000 0.000 1.131 430 E HN 0.804 nan 8.360 nan 0.000 0.411 431 G N 1.448 110.294 108.800 0.077 0.000 2.522 431 G HA2 0.049 4.012 3.960 0.005 0.000 0.304 431 G HA3 0.049 4.012 3.960 0.005 0.000 0.304 431 G C 0.368 175.332 174.900 0.105 0.000 1.210 431 G CA -0.302 44.873 45.100 0.126 0.000 0.960 431 G HN 0.462 nan 8.290 nan 0.000 0.497 432 Q N -0.753 119.124 119.800 0.127 0.000 2.226 432 Q HA -0.001 4.342 4.340 0.005 0.000 0.204 432 Q C 1.554 177.459 176.000 -0.158 0.000 0.975 432 Q CA 1.630 57.414 55.803 -0.031 0.000 0.866 432 Q CB -0.129 28.575 28.738 -0.057 0.000 0.915 432 Q HN 0.609 nan 8.270 nan 0.000 0.440 433 F N -1.641 118.355 119.950 0.076 0.000 2.717 433 F HA 0.420 4.949 4.527 0.003 0.000 0.297 433 F C 1.045 176.819 175.800 -0.043 0.000 1.113 433 F CA 0.368 58.376 58.000 0.014 0.000 1.319 433 F CB 1.161 40.176 39.000 0.026 0.000 1.097 433 F HN 0.052 nan 8.300 nan 0.000 0.595 434 G N -0.700 108.196 108.800 0.160 0.000 2.341 434 G HA2 0.067 4.030 3.960 0.005 0.000 0.293 434 G HA3 0.067 4.030 3.960 0.005 0.000 0.293 434 G C -1.980 172.985 174.900 0.108 0.000 1.298 434 G CA -1.141 44.017 45.100 0.096 0.000 0.868 434 G HN -0.252 nan 8.290 nan 0.000 0.540 435 D N -0.325 120.135 120.400 0.100 0.000 2.399 435 D HA 0.413 5.056 4.640 0.005 0.000 0.241 435 D C 0.465 176.834 176.300 0.116 0.000 1.133 435 D CA 0.310 54.361 54.000 0.086 0.000 0.890 435 D CB 1.659 42.535 40.800 0.128 0.000 1.201 435 D HN 0.311 nan 8.370 nan 0.000 0.432 436 V N 2.674 122.607 119.914 0.031 0.000 2.435 436 V HA 0.291 4.414 4.120 0.005 0.000 0.290 436 V C -0.238 175.798 176.094 -0.097 0.000 1.030 436 V CA -0.601 61.717 62.300 0.030 0.000 0.881 436 V CB 1.416 33.250 31.823 0.018 0.000 0.983 436 V HN 0.485 nan 8.190 nan 0.000 0.445 437 H N 1.927 120.931 119.070 -0.110 0.000 2.670 437 H HA 0.567 5.134 4.556 0.017 0.000 0.361 437 H C -0.054 175.213 175.328 -0.102 0.000 1.169 437 H CA -0.622 55.356 56.048 -0.116 0.000 1.198 437 H CB 1.583 31.235 29.762 -0.184 0.000 1.700 437 H HN 0.747 nan 8.280 nan 0.000 0.542 438 Q N 1.138 120.950 119.800 0.020 0.000 2.221 438 Q HA 0.706 5.049 4.340 0.005 0.000 0.242 438 Q C -0.444 175.566 176.000 0.017 0.000 0.940 438 Q CA -0.924 54.884 55.803 0.008 0.000 0.896 438 Q CB 2.024 30.761 28.738 -0.000 0.000 1.226 438 Q HN 0.783 nan 8.270 nan 0.000 0.463 439 G N 0.789 109.593 108.800 0.006 0.000 2.490 439 G HA2 0.427 4.390 3.960 0.005 0.000 0.308 439 G HA3 0.427 4.390 3.960 0.005 0.000 0.308 439 G C -1.601 173.321 174.900 0.036 0.000 1.286 439 G CA -0.748 44.358 45.100 0.010 0.000 0.825 439 G HN 0.509 nan 8.290 nan 0.000 0.479 440 I N 0.381 120.986 120.570 0.058 0.000 2.545 440 I HA 0.388 4.561 4.170 0.005 0.000 0.292 440 I C -1.517 174.698 176.117 0.163 0.000 1.040 440 I CA -0.836 60.516 61.300 0.087 0.000 1.068 440 I CB 1.803 39.837 38.000 0.057 0.000 1.251 440 I HN 0.553 nan 8.210 nan 0.000 0.424 441 Y N 6.862 127.171 120.300 0.016 0.000 2.334 441 Y HA 0.542 5.095 4.550 0.005 0.000 0.336 441 Y C -0.737 175.173 175.900 0.017 0.000 0.960 441 Y CA -1.667 56.448 58.100 0.024 0.000 1.164 441 Y CB 1.551 40.025 38.460 0.023 0.000 1.155 441 Y HN 0.492 nan 8.280 nan 0.000 0.478 442 M N 6.659 126.185 119.600 -0.125 0.000 2.151 442 M HA 0.293 4.776 4.480 0.005 0.000 0.349 442 M C 0.082 176.087 176.300 -0.491 0.000 1.284 442 M CA -0.307 54.841 55.300 -0.254 0.000 1.173 442 M CB 0.425 32.985 32.600 -0.067 0.000 1.469 442 M HN 0.681 nan 8.290 nan 0.000 0.439 443 S N 2.855 118.137 115.700 -0.696 0.000 2.617 443 S HA 0.792 5.265 4.470 0.005 0.000 0.283 443 S C -1.932 172.530 174.600 -0.230 0.000 1.189 443 S CA -1.216 56.657 58.200 -0.544 0.000 1.036 443 S CB 0.436 63.265 63.200 -0.619 0.000 1.014 443 S HN 0.467 nan 8.310 nan 0.000 0.522 450 A N 4.071 126.919 122.820 0.046 0.000 2.488 450 A HA 0.644 4.967 4.320 0.005 0.000 0.249 450 A C -0.141 177.473 177.584 0.050 0.000 1.083 450 A CA 0.475 52.538 52.037 0.043 0.000 0.768 450 A CB 0.170 19.184 19.000 0.022 0.000 1.017 450 A HN 1.586 nan 8.150 nan 0.000 0.496 451 V N -0.839 119.103 119.914 0.046 0.000 3.078 451 V HA 0.932 5.055 4.120 0.005 0.000 0.311 451 V C 0.038 176.131 176.094 -0.001 0.000 1.138 451 V CA -0.545 61.772 62.300 0.028 0.000 1.007 451 V CB 1.328 33.175 31.823 0.040 0.000 1.045 451 V HN 1.628 nan 8.190 nan 0.000 0.432 452 A N 2.707 125.517 122.820 -0.016 0.000 2.312 452 A HA 0.931 5.254 4.320 0.005 0.000 0.326 452 A C -0.740 176.813 177.584 -0.052 0.000 1.172 452 A CA -0.579 51.442 52.037 -0.027 0.000 0.821 452 A CB 0.689 19.677 19.000 -0.019 0.000 1.166 452 A HN 0.959 nan 8.150 nan 0.000 0.493 453 I N 2.058 122.580 120.570 -0.079 0.000 2.466 453 I HA 0.221 4.394 4.170 0.005 0.000 0.279 453 I C -0.184 175.880 176.117 -0.088 0.000 1.033 453 I CA -0.074 61.134 61.300 -0.154 0.000 1.123 453 I CB 1.660 39.409 38.000 -0.419 0.000 1.237 453 I HN 0.540 nan 8.210 nan 0.000 0.460 454 K N 4.576 124.992 120.400 0.027 0.000 2.383 454 K HA 0.358 4.681 4.320 0.005 0.000 0.286 454 K C 0.525 177.301 176.600 0.294 0.000 1.051 454 K CA -0.154 56.243 56.287 0.185 0.000 0.974 454 K CB 0.544 33.182 32.500 0.230 0.000 0.968 454 K HN 0.706 nan 8.250 nan 0.000 0.475 455 T N -1.277 113.388 114.554 0.184 0.000 2.938 455 T HA 0.449 4.802 4.350 0.005 0.000 0.285 455 T C -0.583 174.071 174.700 -0.076 0.000 1.028 455 T CA -0.912 61.276 62.100 0.147 0.000 1.005 455 T CB 1.583 70.494 68.868 0.072 0.000 1.157 455 T HN 0.653 nan 8.240 nan 0.000 0.550 456 C N 2.309 121.480 119.300 -0.215 0.000 2.660 456 C HA 0.566 5.029 4.460 0.005 0.000 0.336 456 C C 1.261 176.164 174.990 -0.146 0.000 1.058 456 C CA -0.692 58.060 59.018 -0.443 0.000 1.368 456 C CB -0.352 26.705 27.740 -1.138 0.000 1.884 456 C HN 1.123 nan 8.230 nan 0.000 0.454 457 K N 2.416 122.790 120.400 -0.043 0.000 2.044 457 K HA -0.082 4.241 4.320 0.005 0.000 0.210 457 K C 0.923 177.513 176.600 -0.015 0.000 1.049 457 K CA 2.014 58.296 56.287 -0.007 0.000 0.927 457 K CB -0.029 32.474 32.500 0.006 0.000 0.713 457 K HN 0.811 nan 8.250 nan 0.000 0.443 458 N N -1.233 117.460 118.700 -0.012 0.000 2.467 458 N HA 0.108 4.851 4.740 0.005 0.000 0.278 458 N C -0.487 175.025 175.510 0.003 0.000 1.306 458 N CA -0.329 52.720 53.050 -0.001 0.000 0.905 458 N CB 0.628 39.119 38.487 0.006 0.000 1.236 458 N HN 0.043 nan 8.380 nan 0.000 0.509 459 C N -0.374 118.907 119.300 -0.030 0.000 2.576 459 C HA 0.000 4.463 4.460 0.005 0.000 0.267 459 C C 2.784 177.763 174.990 -0.018 0.000 1.364 459 C CA 0.564 59.563 59.018 -0.032 0.000 1.723 459 C CB -1.379 26.296 27.740 -0.109 0.000 1.778 459 C HN 0.573 nan 8.230 nan 0.000 0.572 460 T N 0.121 114.664 114.554 -0.018 0.000 2.760 460 T HA -0.173 4.180 4.350 0.005 0.000 0.269 460 T C 0.958 175.657 174.700 -0.001 0.000 1.047 460 T CA 1.998 64.091 62.100 -0.013 0.000 1.139 460 T CB -0.187 68.674 68.868 -0.012 0.000 0.855 460 T HN 0.568 nan 8.240 nan 0.000 0.471 461 S N -0.157 115.548 115.700 0.010 0.000 2.562 461 S HA 0.262 4.735 4.470 0.005 0.000 0.275 461 S C 0.624 175.242 174.600 0.031 0.000 1.281 461 S CA -0.284 57.928 58.200 0.019 0.000 1.045 461 S CB 1.358 64.573 63.200 0.025 0.000 0.962 461 S HN 0.443 nan 8.310 nan 0.000 0.503 462 D N 2.674 123.091 120.400 0.028 0.000 2.213 462 D HA -0.057 4.586 4.640 0.005 0.000 0.205 462 D C 2.037 178.366 176.300 0.048 0.000 0.961 462 D CA 1.475 55.493 54.000 0.031 0.000 0.853 462 D CB 0.002 40.814 40.800 0.020 0.000 0.967 462 D HN 0.598 nan 8.370 nan 0.000 0.496 463 S N -0.542 115.189 115.700 0.051 0.000 2.356 463 S HA -0.167 4.306 4.470 0.005 0.000 0.223 463 S C 2.192 176.859 174.600 0.111 0.000 1.032 463 S CA 1.248 59.488 58.200 0.067 0.000 1.005 463 S CB -0.879 62.355 63.200 0.056 0.000 0.867 463 S HN 0.136 nan 8.310 nan 0.000 0.449 464 V N 2.645 122.636 119.914 0.128 0.000 2.343 464 V HA -0.148 3.975 4.120 0.005 0.000 0.247 464 V C 2.903 179.123 176.094 0.210 0.000 1.051 464 V CA 2.141 64.580 62.300 0.230 0.000 1.036 464 V CB -0.908 31.030 31.823 0.193 0.000 0.654 464 V HN 0.522 nan 8.190 nan 0.000 0.451 465 R N 0.072 120.640 120.500 0.113 0.000 2.081 465 R HA -0.212 4.131 4.340 0.005 0.000 0.235 465 R C 2.370 178.724 176.300 0.090 0.000 1.131 465 R CA 2.016 58.170 56.100 0.089 0.000 0.960 465 R CB -0.228 30.103 30.300 0.052 0.000 0.856 465 R HN 0.670 nan 8.270 nan 0.000 0.436 466 E N 0.490 120.732 120.200 0.070 0.000 2.072 466 E HA -0.196 4.157 4.350 0.005 0.000 0.191 466 E C 1.722 178.342 176.600 0.032 0.000 0.985 466 E CA 1.229 57.654 56.400 0.041 0.000 0.801 466 E CB 0.164 29.887 29.700 0.038 0.000 0.750 466 E HN 0.291 nan 8.360 nan 0.000 0.452 467 K N -0.119 120.331 120.400 0.083 0.000 2.026 467 K HA -0.169 4.154 4.320 0.005 0.000 0.208 467 K C 2.005 178.559 176.600 -0.076 0.000 1.048 467 K CA 1.513 57.860 56.287 0.101 0.000 0.929 467 K CB -0.351 32.333 32.500 0.307 0.000 0.713 467 K HN 0.112 nan 8.250 nan 0.000 0.439 468 F N 1.745 121.411 119.950 -0.473 0.000 2.069 468 F HA -0.198 4.330 4.527 0.001 0.000 0.298 468 F C 1.734 177.308 175.800 -0.377 0.000 1.113 468 F CA 1.526 59.031 58.000 -0.826 0.000 1.214 468 F CB -0.312 38.233 39.000 -0.759 0.000 0.978 468 F HN -0.095 nan 8.300 nan 0.000 0.474 469 L N -0.226 120.875 121.223 -0.203 0.000 2.201 469 L HA -0.175 4.168 4.340 0.005 0.000 0.212 469 L C 2.360 179.095 176.870 -0.224 0.000 1.105 469 L CA 1.032 55.731 54.840 -0.235 0.000 0.775 469 L CB -0.727 41.289 42.059 -0.072 0.000 0.913 469 L HN 0.219 nan 8.230 nan 0.000 0.440 470 Q N 0.808 120.511 119.800 -0.161 0.000 2.234 470 Q HA -0.229 4.114 4.340 0.005 0.000 0.206 470 Q C 1.886 177.798 176.000 -0.148 0.000 0.980 470 Q CA 1.578 57.310 55.803 -0.119 0.000 0.869 470 Q CB -0.041 28.666 28.738 -0.052 0.000 0.912 470 Q HN 0.472 nan 8.270 nan 0.000 0.436 471 E N -0.919 119.149 120.200 -0.219 0.000 2.204 471 E HA -0.135 4.218 4.350 0.005 0.000 0.194 471 E C 1.732 178.188 176.600 -0.240 0.000 0.989 471 E CA 0.703 56.981 56.400 -0.204 0.000 0.824 471 E CB -0.110 29.429 29.700 -0.267 0.000 0.756 471 E HN 0.485 nan 8.360 nan 0.000 0.477 472 A N 1.207 123.842 122.820 -0.308 0.000 1.873 472 A HA -0.123 4.200 4.320 0.005 0.000 0.215 472 A C 2.167 179.584 177.584 -0.278 0.000 1.186 472 A CA 0.844 52.706 52.037 -0.292 0.000 0.616 472 A CB -0.546 18.274 19.000 -0.300 0.000 0.823 472 A HN 0.123 nan 8.150 nan 0.000 0.442 473 L N -0.498 120.576 121.223 -0.247 0.000 2.131 473 L HA -0.164 4.179 4.340 0.005 0.000 0.210 473 L C 2.702 179.433 176.870 -0.231 0.000 1.092 473 L CA 1.667 56.361 54.840 -0.242 0.000 0.759 473 L CB -1.041 40.911 42.059 -0.178 0.000 0.903 473 L HN 0.337 nan 8.230 nan 0.000 0.435 474 T N -0.443 114.010 114.554 -0.168 0.000 2.746 474 T HA -0.142 4.211 4.350 0.005 0.000 0.267 474 T C 1.915 176.496 174.700 -0.198 0.000 1.039 474 T CA 1.195 63.225 62.100 -0.116 0.000 1.142 474 T CB -0.086 68.804 68.868 0.037 0.000 0.866 474 T HN 0.131 nan 8.240 nan 0.000 0.444 475 M N 0.665 120.132 119.600 -0.221 0.000 2.394 475 M HA 0.146 4.629 4.480 0.005 0.000 0.264 475 M C 2.183 178.343 176.300 -0.233 0.000 1.073 475 M CA 0.759 55.917 55.300 -0.238 0.000 1.111 475 M CB -0.995 31.446 32.600 -0.265 0.000 1.401 475 M HN 0.091 nan 8.290 nan 0.000 0.448 476 R N 0.725 121.044 120.500 -0.302 0.000 2.152 476 R HA -0.123 4.220 4.340 0.005 0.000 0.232 476 R C 1.772 177.883 176.300 -0.316 0.000 1.117 476 R CA 1.120 57.029 56.100 -0.318 0.000 0.981 476 R CB -0.070 29.967 30.300 -0.438 0.000 0.870 476 R HN 0.554 nan 8.270 nan 0.000 0.451 477 Q N -0.969 118.523 119.800 -0.512 0.000 2.291 477 Q HA -0.070 4.273 4.340 0.005 0.000 0.205 477 Q C -0.283 175.310 176.000 -0.679 0.000 0.970 477 Q CA 0.801 56.182 55.803 -0.702 0.000 0.876 477 Q CB 0.099 28.169 28.738 -1.112 0.000 0.935 477 Q HN 0.076 nan 8.270 nan 0.000 0.455 478 F N 0.117 120.021 119.950 -0.075 0.000 2.492 478 F HA 0.362 4.892 4.527 0.005 0.000 0.327 478 F C -0.170 175.648 175.800 0.030 0.000 1.079 478 F CA -1.768 56.261 58.000 0.048 0.000 0.967 478 F CB 1.441 40.429 39.000 -0.019 0.000 1.169 478 F HN -0.256 nan 8.300 nan 0.000 0.472 479 D N 1.540 122.098 120.400 0.263 0.000 2.323 479 D HA 0.166 4.809 4.640 0.005 0.000 0.242 479 D C -1.620 174.572 176.300 -0.181 0.000 1.347 479 D CA -0.091 53.929 54.000 0.033 0.000 0.988 479 D CB 0.308 41.127 40.800 0.032 0.000 1.314 479 D HN 0.583 nan 8.370 nan 0.000 0.564 480 H N 3.022 121.902 119.070 -0.317 0.000 2.974 480 H HA 0.313 4.872 4.556 0.005 0.000 0.366 480 H C -2.308 172.846 175.328 -0.290 0.000 1.155 480 H CA -1.484 54.294 56.048 -0.449 0.000 1.186 480 H CB 2.614 31.948 29.762 -0.714 0.000 1.799 480 H HN 0.059 nan 8.280 nan 0.000 0.541 481 P HA -0.020 nan 4.420 nan 0.000 0.230 481 P C 0.331 177.287 177.300 -0.574 0.000 1.158 481 P CA 1.110 63.898 63.100 -0.521 0.000 0.769 481 P CB 0.185 31.500 31.700 -0.642 0.000 0.807 482 H N -1.577 117.620 119.070 0.210 0.000 2.567 482 H HA 0.368 4.926 4.556 0.004 0.000 0.267 482 H C 0.308 175.684 175.328 0.080 0.000 1.148 482 H CA -0.240 55.895 56.048 0.145 0.000 1.031 482 H CB 0.571 30.420 29.762 0.146 0.000 1.691 482 H HN 0.184 nan 8.280 nan 0.000 0.588 483 I N 1.511 122.144 120.570 0.105 0.000 2.498 483 I HA 0.161 4.334 4.170 0.005 0.000 0.290 483 I C 0.501 176.606 176.117 -0.020 0.000 1.032 483 I CA -1.434 59.888 61.300 0.036 0.000 1.073 483 I CB 2.770 40.772 38.000 0.002 0.000 1.251 483 I HN -0.194 nan 8.210 nan 0.000 0.426 484 V N 2.178 122.073 119.914 -0.031 0.000 2.694 484 V HA 0.163 4.286 4.120 0.005 0.000 0.306 484 V C 0.086 176.134 176.094 -0.077 0.000 1.054 484 V CA -0.223 62.047 62.300 -0.050 0.000 1.161 484 V CB 0.293 32.092 31.823 -0.040 0.000 0.916 484 V HN 0.721 nan 8.190 nan 0.000 0.490 485 K N 3.560 123.927 120.400 -0.056 0.000 2.156 485 K HA 0.577 4.900 4.320 0.005 0.000 0.271 485 K C -0.688 175.887 176.600 -0.041 0.000 0.995 485 K CA -0.860 55.401 56.287 -0.043 0.000 0.890 485 K CB 1.387 33.873 32.500 -0.024 0.000 1.073 485 K HN 0.846 nan 8.250 nan 0.000 0.454 486 L N 5.951 127.149 121.223 -0.042 0.000 2.410 486 L HA 0.122 4.466 4.340 0.005 0.000 0.273 486 L C 0.305 177.215 176.870 0.066 0.000 1.144 486 L CA 0.415 55.238 54.840 -0.028 0.000 0.863 486 L CB 0.282 42.283 42.059 -0.095 0.000 1.140 486 L HN 0.748 nan 8.230 nan 0.000 0.463 487 I N 3.691 124.284 120.570 0.039 0.000 2.512 487 I HA 0.379 4.552 4.170 0.005 0.000 0.247 487 I C 1.187 177.357 176.117 0.088 0.000 1.094 487 I CA 0.980 62.308 61.300 0.047 0.000 1.427 487 I CB -1.499 36.487 38.000 -0.023 0.000 1.149 487 I HN 0.734 nan 8.210 nan 0.000 0.438 488 G N 0.024 108.848 108.800 0.041 0.000 2.427 488 G HA2 0.522 4.485 3.960 0.005 0.000 0.306 488 G HA3 0.522 4.485 3.960 0.005 0.000 0.306 488 G C -1.528 173.383 174.900 0.020 0.000 1.280 488 G CA 0.219 45.383 45.100 0.108 0.000 0.837 488 G HN 0.146 nan 8.290 nan 0.000 0.482 489 V N -2.356 117.579 119.914 0.034 0.000 3.040 489 V HA 0.881 5.004 4.120 0.005 0.000 0.312 489 V C -0.725 175.392 176.094 0.039 0.000 1.115 489 V CA -1.199 61.117 62.300 0.027 0.000 0.998 489 V CB 1.948 33.767 31.823 -0.006 0.000 1.042 489 V HN 0.816 nan 8.190 nan 0.000 0.433 490 I N 2.479 123.088 120.570 0.065 0.000 2.439 490 I HA 0.393 4.566 4.170 0.005 0.000 0.283 490 I C 0.813 176.922 176.117 -0.014 0.000 1.023 490 I CA -0.116 61.187 61.300 0.005 0.000 1.100 490 I CB 2.244 40.219 38.000 -0.042 0.000 1.238 490 I HN 0.950 nan 8.210 nan 0.000 0.445 491 T N 0.328 114.867 114.554 -0.026 0.000 3.069 491 T HA 0.180 4.533 4.350 0.005 0.000 0.252 491 T C 0.448 175.124 174.700 -0.039 0.000 1.053 491 T CA -0.277 61.816 62.100 -0.013 0.000 0.964 491 T CB -0.023 68.841 68.868 -0.006 0.000 1.005 491 T HN 0.600 nan 8.240 nan 0.000 0.532 492 E N 1.439 121.591 120.200 -0.079 0.000 2.232 492 E HA 0.356 4.709 4.350 0.005 0.000 0.264 492 E C -0.919 175.591 176.600 -0.149 0.000 0.973 492 E CA -1.038 55.305 56.400 -0.095 0.000 0.849 492 E CB 0.816 30.461 29.700 -0.091 0.000 1.198 492 E HN 0.024 nan 8.360 nan 0.000 0.407 493 N N 2.253 120.875 118.700 -0.130 0.000 2.518 493 N HA 0.175 4.918 4.740 0.005 0.000 0.266 493 N C -1.995 173.382 175.510 -0.222 0.000 1.196 493 N CA -0.771 52.188 53.050 -0.152 0.000 0.947 493 N CB -0.003 38.426 38.487 -0.096 0.000 1.098 493 N HN 0.393 nan 8.380 nan 0.000 0.450 494 P HA 0.084 nan 4.420 nan 0.000 0.271 494 P C -0.421 176.645 177.300 -0.391 0.000 1.220 494 P CA -0.207 62.739 63.100 -0.256 0.000 0.768 494 P CB 0.592 32.201 31.700 -0.151 0.000 0.848 495 V N 4.340 124.158 119.914 -0.160 0.000 2.508 495 V HA 0.137 4.260 4.120 0.005 0.000 0.281 495 V C 0.026 176.280 176.094 0.267 0.000 1.041 495 V CA 0.023 62.308 62.300 -0.026 0.000 1.016 495 V CB -0.249 31.604 31.823 0.049 0.000 0.984 495 V HN 0.549 nan 8.190 nan 0.000 0.478 496 W N 4.568 125.952 121.300 0.141 0.000 2.781 496 W HA 0.690 5.356 4.660 0.011 0.000 0.345 496 W C -0.418 176.203 176.519 0.170 0.000 1.085 496 W CA -1.638 55.818 57.345 0.184 0.000 1.198 496 W CB 1.414 30.911 29.460 0.061 0.000 1.423 496 W HN 0.314 nan 8.180 nan 0.000 0.532 497 I N 4.543 125.317 120.570 0.340 0.000 2.404 497 I HA 0.282 4.455 4.170 0.005 0.000 0.293 497 I C -0.289 175.846 176.117 0.031 0.000 0.992 497 I CA -0.955 60.373 61.300 0.048 0.000 1.149 497 I CB 1.226 39.097 38.000 -0.216 0.000 1.315 497 I HN -0.042 nan 8.210 nan 0.000 0.446 498 I N 6.722 127.288 120.570 -0.006 0.000 2.321 498 I HA 0.421 4.594 4.170 0.005 0.000 0.291 498 I C -0.031 176.051 176.117 -0.058 0.000 0.998 498 I CA -0.371 60.900 61.300 -0.047 0.000 1.227 498 I CB 0.993 38.923 38.000 -0.116 0.000 1.368 498 I HN 0.460 nan 8.210 nan 0.000 0.466 499 M N 3.914 123.484 119.600 -0.050 0.000 2.664 499 M HA 0.358 4.841 4.480 0.005 0.000 0.314 499 M C 0.222 176.507 176.300 -0.024 0.000 1.200 499 M CA -0.784 54.489 55.300 -0.044 0.000 0.916 499 M CB 1.786 34.356 32.600 -0.049 0.000 1.717 499 M HN 0.538 nan 8.290 nan 0.000 0.470 500 E N 1.517 121.706 120.200 -0.019 0.000 2.414 500 E HA 0.119 4.472 4.350 0.005 0.000 0.263 500 E C -1.437 175.155 176.600 -0.013 0.000 1.000 500 E CA -0.292 56.103 56.400 -0.009 0.000 0.914 500 E CB 0.767 30.457 29.700 -0.017 0.000 0.948 500 E HN 0.471 nan 8.360 nan 0.000 0.444 501 L N 5.644 126.864 121.223 -0.006 0.000 2.276 501 L HA 0.217 4.560 4.340 0.005 0.000 0.286 501 L C -1.027 175.831 176.870 -0.019 0.000 1.061 501 L CA -0.345 54.489 54.840 -0.010 0.000 0.807 501 L CB 0.819 42.877 42.059 -0.001 0.000 1.177 501 L HN 0.655 nan 8.230 nan 0.000 0.429 502 C N 4.351 123.634 119.300 -0.028 0.000 2.192 502 C HA 0.183 4.646 4.460 0.005 0.000 0.337 502 C C 1.980 176.942 174.990 -0.046 0.000 1.103 502 C CA -0.375 58.616 59.018 -0.045 0.000 1.581 502 C CB -0.799 26.907 27.740 -0.057 0.000 2.070 502 C HN 1.013 nan 8.230 nan 0.000 0.485 503 T N 2.509 117.040 114.554 -0.038 0.000 2.685 503 T HA -0.164 4.189 4.350 0.005 0.000 0.268 503 T C 1.566 176.253 174.700 -0.020 0.000 1.034 503 T CA 1.633 63.721 62.100 -0.021 0.000 1.149 503 T CB -0.049 68.812 68.868 -0.011 0.000 0.860 503 T HN 0.654 nan 8.240 nan 0.000 0.449 504 L N -0.048 121.143 121.223 -0.054 0.000 2.591 504 L HA 0.267 4.610 4.340 0.005 0.000 0.228 504 L C 1.645 178.497 176.870 -0.030 0.000 1.133 504 L CA 0.126 54.943 54.840 -0.039 0.000 0.880 504 L CB -0.826 41.150 42.059 -0.139 0.000 1.033 504 L HN 0.516 nan 8.230 nan 0.000 0.450 505 G N 0.874 109.644 108.800 -0.051 0.000 2.499 505 G HA2 -0.230 3.733 3.960 0.005 0.000 0.232 505 G HA3 -0.230 3.733 3.960 0.005 0.000 0.232 505 G C -0.380 174.502 174.900 -0.030 0.000 1.251 505 G CA -0.572 44.517 45.100 -0.018 0.000 0.917 505 G HN 0.295 nan 8.290 nan 0.000 0.580 506 E N 0.200 120.412 120.200 0.019 0.000 2.354 506 E HA 0.389 4.742 4.350 0.005 0.000 0.269 506 E C 1.377 178.012 176.600 0.058 0.000 1.036 506 E CA -0.291 56.127 56.400 0.030 0.000 0.876 506 E CB 1.567 31.298 29.700 0.053 0.000 1.009 506 E HN 0.539 nan 8.360 nan 0.000 0.416 507 L N 4.248 125.491 121.223 0.033 0.000 2.027 507 L HA -0.155 4.188 4.340 0.005 0.000 0.206 507 L C 2.024 178.992 176.870 0.163 0.000 1.074 507 L CA 1.788 56.665 54.840 0.061 0.000 0.745 507 L CB -0.185 41.881 42.059 0.012 0.000 0.898 507 L HN 0.483 nan 8.230 nan 0.000 0.433 508 R N -0.904 119.675 120.500 0.133 0.000 2.083 508 R HA -0.178 4.165 4.340 0.005 0.000 0.237 508 R C 2.536 178.915 176.300 0.132 0.000 1.137 508 R CA 1.645 57.828 56.100 0.137 0.000 0.951 508 R CB -0.789 29.591 30.300 0.132 0.000 0.851 508 R HN 0.541 nan 8.270 nan 0.000 0.434 509 S N 0.427 116.205 115.700 0.129 0.000 2.356 509 S HA -0.183 4.290 4.470 0.005 0.000 0.223 509 S C 1.796 176.476 174.600 0.134 0.000 1.032 509 S CA 1.075 59.343 58.200 0.113 0.000 1.005 509 S CB -0.345 62.917 63.200 0.102 0.000 0.867 509 S HN 0.346 nan 8.310 nan 0.000 0.449 510 F N 1.968 121.933 119.950 0.025 0.000 2.120 510 F HA -0.087 4.440 4.527 -0.000 0.000 0.300 510 F C 1.898 177.726 175.800 0.047 0.000 1.095 510 F CA 1.774 59.789 58.000 0.026 0.000 1.249 510 F CB -0.325 38.676 39.000 0.001 0.000 0.995 510 F HN 0.229 nan 8.300 nan 0.000 0.480 511 L N -0.700 120.611 121.223 0.148 0.000 2.131 511 L HA -0.169 4.174 4.340 0.005 0.000 0.206 511 L C 2.419 179.287 176.870 -0.004 0.000 1.087 511 L CA 1.087 55.978 54.840 0.086 0.000 0.767 511 L CB -0.678 41.486 42.059 0.175 0.000 0.917 511 L HN 0.199 nan 8.230 nan 0.000 0.441 512 Q N -0.641 119.164 119.800 0.009 0.000 2.046 512 Q HA -0.163 4.180 4.340 0.005 0.000 0.200 512 Q C 2.326 178.283 176.000 -0.073 0.000 0.975 512 Q CA 1.311 57.099 55.803 -0.025 0.000 0.836 512 Q CB -0.142 28.607 28.738 0.018 0.000 0.896 512 Q HN 0.259 nan 8.270 nan 0.000 0.428 513 V N 0.965 120.839 119.914 -0.067 0.000 2.490 513 V HA -0.200 3.923 4.120 0.005 0.000 0.250 513 V C 1.481 177.497 176.094 -0.129 0.000 1.061 513 V CA 1.581 63.835 62.300 -0.076 0.000 1.064 513 V CB -0.266 31.518 31.823 -0.064 0.000 0.670 513 V HN 0.273 nan 8.190 nan 0.000 0.461 514 R N -0.307 120.058 120.500 -0.225 0.000 2.609 514 R HA 0.131 4.474 4.340 0.005 0.000 0.326 514 R C 1.753 177.919 176.300 -0.223 0.000 1.090 514 R CA -0.182 55.773 56.100 -0.241 0.000 1.072 514 R CB 0.014 30.059 30.300 -0.424 0.000 1.330 514 R HN 0.439 nan 8.270 nan 0.000 0.572 515 K N 0.512 120.725 120.400 -0.312 0.000 2.113 515 K HA -0.173 4.150 4.320 0.005 0.000 0.208 515 K C 0.363 176.483 176.600 -0.800 0.000 1.047 515 K CA 1.669 57.550 56.287 -0.678 0.000 0.928 515 K CB 0.107 32.029 32.500 -0.963 0.000 0.716 515 K HN 0.212 nan 8.250 nan 0.000 0.446 516 Y N -0.571 119.608 120.300 -0.202 0.000 2.584 516 Y HA 0.176 4.729 4.550 0.005 0.000 0.254 516 Y C 1.178 177.020 175.900 -0.098 0.000 1.177 516 Y CA -0.026 57.981 58.100 -0.154 0.000 1.216 516 Y CB 0.992 39.377 38.460 -0.127 0.000 1.172 516 Y HN 0.167 nan 8.280 nan 0.000 0.529 517 S N -1.692 114.003 115.700 -0.008 0.000 2.787 517 S HA 0.270 4.743 4.470 0.005 0.000 0.255 517 S C -0.394 174.195 174.600 -0.018 0.000 1.051 517 S CA -0.234 57.964 58.200 -0.004 0.000 1.124 517 S CB 0.234 63.427 63.200 -0.012 0.000 1.104 517 S HN 0.050 nan 8.310 nan 0.000 0.623 518 L N 4.774 125.979 121.223 -0.030 0.000 2.272 518 L HA 0.485 4.828 4.340 0.005 0.000 0.289 518 L C -0.430 176.445 176.870 0.009 0.000 1.032 518 L CA -0.743 54.099 54.840 0.002 0.000 0.810 518 L CB 1.206 43.279 42.059 0.024 0.000 1.205 518 L HN 0.336 nan 8.230 nan 0.000 0.422 519 D N 3.036 123.437 120.400 0.000 0.000 2.368 519 D HA -0.074 4.569 4.640 0.005 0.000 0.240 519 D C 1.131 177.410 176.300 -0.035 0.000 1.169 519 D CA -0.502 53.491 54.000 -0.012 0.000 0.906 519 D CB 1.159 41.950 40.800 -0.016 0.000 1.187 519 D HN 0.424 nan 8.370 nan 0.000 0.435 520 L N 2.278 123.481 121.223 -0.032 0.000 2.083 520 L HA -0.092 4.251 4.340 0.005 0.000 0.209 520 L C 2.403 179.220 176.870 -0.087 0.000 1.083 520 L CA 2.195 57.003 54.840 -0.053 0.000 0.752 520 L CB -1.254 40.782 42.059 -0.039 0.000 0.899 520 L HN 0.656 nan 8.230 nan 0.000 0.433 521 A N -1.760 121.013 122.820 -0.079 0.000 1.978 521 A HA -0.195 4.128 4.320 0.005 0.000 0.220 521 A C 2.425 179.917 177.584 -0.154 0.000 1.170 521 A CA 1.976 53.958 52.037 -0.092 0.000 0.636 521 A CB -0.805 18.156 19.000 -0.066 0.000 0.810 521 A HN 0.520 nan 8.150 nan 0.000 0.448 522 S N -0.263 115.319 115.700 -0.196 0.000 2.355 522 S HA -0.043 4.430 4.470 0.005 0.000 0.222 522 S C 1.831 175.984 174.600 -0.745 0.000 1.031 522 S CA 1.264 59.224 58.200 -0.399 0.000 0.993 522 S CB -0.424 62.616 63.200 -0.267 0.000 0.859 522 S HN 0.533 nan 8.310 nan 0.000 0.453 523 L N 1.039 122.008 121.223 -0.424 0.000 2.042 523 L HA -0.146 4.197 4.340 0.005 0.000 0.210 523 L C 2.190 178.948 176.870 -0.187 0.000 1.076 523 L CA 1.303 55.974 54.840 -0.282 0.000 0.749 523 L CB -0.681 41.302 42.059 -0.127 0.000 0.893 523 L HN 0.318 nan 8.230 nan 0.000 0.432 524 I N -0.628 119.854 120.570 -0.147 0.000 2.315 524 I HA -0.294 3.879 4.170 0.005 0.000 0.248 524 I C 2.515 178.629 176.117 -0.005 0.000 1.117 524 I CA 0.779 62.046 61.300 -0.055 0.000 1.404 524 I CB -0.236 37.732 38.000 -0.052 0.000 1.071 524 I HN 0.210 nan 8.210 nan 0.000 0.419 525 L N 0.551 121.721 121.223 -0.089 0.000 2.013 525 L HA -0.277 4.066 4.340 0.005 0.000 0.212 525 L C 2.454 179.414 176.870 0.150 0.000 1.073 525 L CA 2.148 56.991 54.840 0.005 0.000 0.753 525 L CB -0.861 41.147 42.059 -0.084 0.000 0.890 525 L HN 0.151 nan 8.230 nan 0.000 0.432 526 Y N -0.074 120.280 120.300 0.090 0.000 2.181 526 Y HA -0.102 4.453 4.550 0.008 0.000 0.288 526 Y C 2.620 178.578 175.900 0.097 0.000 1.146 526 Y CA 0.658 58.801 58.100 0.071 0.000 1.164 526 Y CB -1.734 36.772 38.460 0.076 0.000 0.982 526 Y HN 0.313 nan 8.280 nan 0.000 0.515 527 A N -0.288 122.693 122.820 0.269 0.000 1.865 527 A HA -0.284 4.039 4.320 0.005 0.000 0.217 527 A C 2.180 179.968 177.584 0.339 0.000 1.191 527 A CA 1.846 54.049 52.037 0.277 0.000 0.623 527 A CB -1.522 17.567 19.000 0.148 0.000 0.826 527 A HN 0.510 nan 8.150 nan 0.000 0.444 528 Y N 0.618 121.001 120.300 0.139 0.000 2.128 528 Y HA -0.277 4.276 4.550 0.005 0.000 0.284 528 Y C 2.541 178.451 175.900 0.018 0.000 1.154 528 Y CA 2.385 60.538 58.100 0.088 0.000 1.149 528 Y CB -0.560 37.923 38.460 0.038 0.000 0.976 528 Y HN 0.464 nan 8.280 nan 0.000 0.505 529 Q N -0.138 119.583 119.800 -0.132 0.000 2.050 529 Q HA -0.186 4.157 4.340 0.005 0.000 0.202 529 Q C 2.376 178.146 176.000 -0.383 0.000 0.980 529 Q CA 1.962 57.474 55.803 -0.485 0.000 0.840 529 Q CB -0.318 28.060 28.738 -0.600 0.000 0.898 529 Q HN 0.517 nan 8.270 nan 0.000 0.424 530 L N 0.719 121.854 121.223 -0.145 0.000 2.079 530 L HA -0.223 4.120 4.340 0.005 0.000 0.210 530 L C 2.696 179.351 176.870 -0.359 0.000 1.081 530 L CA 1.442 56.212 54.840 -0.117 0.000 0.752 530 L CB -0.679 41.473 42.059 0.155 0.000 0.896 530 L HN 0.318 nan 8.230 nan 0.000 0.433 531 S N -1.116 114.375 115.700 -0.348 0.000 2.402 531 S HA -0.171 4.302 4.470 0.005 0.000 0.229 531 S C 2.065 176.429 174.600 -0.393 0.000 1.021 531 S CA 1.291 59.201 58.200 -0.483 0.000 0.974 531 S CB -0.771 62.333 63.200 -0.161 0.000 0.800 531 S HN 0.591 nan 8.310 nan 0.000 0.484 532 T N -0.098 114.217 114.554 -0.399 0.000 2.821 532 T HA 0.170 4.523 4.350 0.005 0.000 0.267 532 T C 1.982 176.516 174.700 -0.276 0.000 1.046 532 T CA 1.084 63.040 62.100 -0.240 0.000 1.139 532 T CB -0.846 67.931 68.868 -0.151 0.000 0.871 532 T HN 0.553 nan 8.240 nan 0.000 0.454 533 A N 1.310 123.857 122.820 -0.456 0.000 1.929 533 A HA 0.303 4.626 4.320 0.005 0.000 0.216 533 A C 2.427 179.726 177.584 -0.476 0.000 1.176 533 A CA 0.953 52.555 52.037 -0.725 0.000 0.628 533 A CB -0.733 18.008 19.000 -0.432 0.000 0.816 533 A HN 0.531 nan 8.150 nan 0.000 0.444 534 L N -0.924 119.936 121.223 -0.605 0.000 2.109 534 L HA -0.097 4.246 4.340 0.005 0.000 0.207 534 L C 3.031 179.435 176.870 -0.777 0.000 1.086 534 L CA 0.855 55.138 54.840 -0.930 0.000 0.760 534 L CB -0.446 40.627 42.059 -1.642 0.000 0.910 534 L HN 0.422 nan 8.230 nan 0.000 0.437 535 A N -0.531 122.024 122.820 -0.442 0.000 1.930 535 A HA -0.277 4.046 4.320 0.005 0.000 0.217 535 A C 2.178 179.734 177.584 -0.046 0.000 1.175 535 A CA 1.421 53.393 52.037 -0.108 0.000 0.627 535 A CB -0.780 18.219 19.000 -0.002 0.000 0.815 535 A HN 0.495 nan 8.150 nan 0.000 0.443 536 Y N 0.528 120.713 120.300 -0.193 0.000 2.145 536 Y HA -0.148 4.404 4.550 0.004 0.000 0.286 536 Y C 1.878 177.736 175.900 -0.070 0.000 1.145 536 Y CA 1.829 59.869 58.100 -0.100 0.000 1.148 536 Y CB -0.353 38.013 38.460 -0.157 0.000 0.981 536 Y HN 0.198 nan 8.280 nan 0.000 0.507 537 L N 0.341 121.394 121.223 -0.284 0.000 2.046 537 L HA -0.218 4.125 4.340 0.005 0.000 0.208 537 L C 2.594 179.399 176.870 -0.108 0.000 1.077 537 L CA 1.963 56.641 54.840 -0.270 0.000 0.747 537 L CB -0.644 41.314 42.059 -0.168 0.000 0.896 537 L HN 0.334 nan 8.230 nan 0.000 0.432 538 E N 0.242 120.392 120.200 -0.083 0.000 2.085 538 E HA -0.254 4.100 4.350 0.005 0.000 0.194 538 E C 2.203 178.812 176.600 0.015 0.000 0.994 538 E CA 1.604 58.023 56.400 0.032 0.000 0.801 538 E CB 0.048 29.828 29.700 0.134 0.000 0.743 538 E HN 0.504 nan 8.360 nan 0.000 0.453 539 S N -0.208 115.470 115.700 -0.036 0.000 2.447 539 S HA -0.033 4.440 4.470 0.005 0.000 0.233 539 S C 1.546 176.114 174.600 -0.053 0.000 1.006 539 S CA 0.461 58.645 58.200 -0.027 0.000 0.957 539 S CB 0.029 63.224 63.200 -0.010 0.000 0.773 539 S HN 0.098 nan 8.310 nan 0.000 0.507 540 K N 1.085 121.419 120.400 -0.110 0.000 2.444 540 K HA 0.210 4.533 4.320 0.005 0.000 0.193 540 K C 0.125 176.783 176.600 0.096 0.000 1.024 540 K CA -0.020 56.252 56.287 -0.026 0.000 1.077 540 K CB -0.218 32.269 32.500 -0.022 0.000 0.833 540 K HN 0.468 nan 8.250 nan 0.000 0.517 541 R N 0.062 120.613 120.500 0.085 0.000 3.422 541 R HA -0.191 4.152 4.340 0.005 0.000 0.267 541 R C -0.697 175.708 176.300 0.175 0.000 1.074 541 R CA 0.356 56.519 56.100 0.104 0.000 0.718 541 R CB -2.424 27.923 30.300 0.079 0.000 1.157 541 R HN 0.116 nan 8.270 nan 0.000 0.440 542 F N 0.316 120.291 119.950 0.040 0.000 2.427 542 F HA 0.425 4.954 4.527 0.003 0.000 0.348 542 F C 0.024 175.834 175.800 0.016 0.000 1.125 542 F CA -0.921 57.118 58.000 0.065 0.000 0.989 542 F CB 1.302 40.389 39.000 0.144 0.000 1.165 542 F HN -0.183 nan 8.300 nan 0.000 0.442 543 V N 6.949 126.553 119.914 -0.516 0.000 2.407 543 V HA 0.104 4.227 4.120 0.005 0.000 0.278 543 V C 0.917 176.670 176.094 -0.570 0.000 1.037 543 V CA -0.263 61.837 62.300 -0.333 0.000 0.900 543 V CB 1.015 32.742 31.823 -0.161 0.000 0.983 543 V HN 0.872 nan 8.190 nan 0.000 0.459 544 H N 5.193 124.073 119.070 -0.316 0.000 2.320 544 H HA 0.111 4.669 4.556 0.003 0.000 0.309 544 H C 1.450 176.637 175.328 -0.235 0.000 1.057 544 H CA 1.718 57.599 56.048 -0.280 0.000 1.374 544 H CB 0.443 30.077 29.762 -0.214 0.000 1.421 544 H HN 0.714 nan 8.280 nan 0.000 0.532 545 R N -0.959 119.604 120.500 0.106 0.000 3.224 545 R HA -0.109 4.234 4.340 0.005 0.000 0.473 545 R C -0.549 175.826 176.300 0.123 0.000 0.599 545 R CA 1.151 57.278 56.100 0.046 0.000 1.436 545 R CB -1.331 28.822 30.300 -0.245 0.000 2.091 545 R HN 0.357 nan 8.270 nan 0.000 0.386 546 D N 0.578 121.167 120.400 0.316 0.000 2.908 546 D HA 0.247 4.890 4.640 0.005 0.000 0.361 546 D C -0.458 175.957 176.300 0.193 0.000 1.416 546 D CA -0.116 54.002 54.000 0.197 0.000 0.796 546 D CB 0.379 41.228 40.800 0.083 0.000 1.185 546 D HN 0.142 nan 8.370 nan 0.000 0.451 547 I N 1.834 122.475 120.570 0.119 0.000 2.347 547 I HA 0.360 4.533 4.170 0.005 0.000 0.294 547 I C 0.313 176.506 176.117 0.127 0.000 1.090 547 I CA 0.126 61.434 61.300 0.013 0.000 1.314 547 I CB 0.822 38.868 38.000 0.077 0.000 1.423 547 I HN -0.004 nan 8.210 nan 0.000 0.503 548 A N 4.552 127.403 122.820 0.053 0.000 2.594 548 A HA 0.738 5.061 4.320 0.005 0.000 0.295 548 A C 0.510 178.166 177.584 0.121 0.000 1.071 548 A CA -0.165 51.907 52.037 0.059 0.000 0.685 548 A CB 1.159 19.873 19.000 -0.478 0.000 1.285 548 A HN 0.684 nan 8.150 nan 0.000 0.405 549 A N 0.721 123.679 122.820 0.230 0.000 2.024 549 A HA -0.143 4.180 4.320 0.005 0.000 0.220 549 A C 1.889 179.544 177.584 0.119 0.000 1.164 549 A CA 1.909 54.055 52.037 0.182 0.000 0.643 549 A CB -0.598 18.536 19.000 0.224 0.000 0.806 549 A HN 1.002 nan 8.150 nan 0.000 0.451 550 R N -0.760 119.792 120.500 0.086 0.000 2.237 550 R HA 0.002 4.345 4.340 0.005 0.000 0.219 550 R C 0.350 176.678 176.300 0.046 0.000 1.080 550 R CA 1.450 57.583 56.100 0.055 0.000 0.995 550 R CB -0.365 29.944 30.300 0.015 0.000 0.875 550 R HN 0.306 nan 8.270 nan 0.000 0.462 551 N N 0.541 119.269 118.700 0.047 0.000 2.238 551 N HA 0.153 4.896 4.740 0.005 0.000 0.222 551 N C -1.073 174.481 175.510 0.073 0.000 1.133 551 N CA -0.002 53.089 53.050 0.069 0.000 0.854 551 N CB 1.313 39.853 38.487 0.089 0.000 1.041 551 N HN -0.035 nan 8.380 nan 0.000 0.510 552 V N 1.231 121.178 119.914 0.056 0.000 2.667 552 V HA 0.555 4.678 4.120 0.005 0.000 0.308 552 V C 0.049 176.142 176.094 -0.002 0.000 1.048 552 V CA -0.709 61.611 62.300 0.033 0.000 0.928 552 V CB 2.420 34.264 31.823 0.035 0.000 1.004 552 V HN -0.049 nan 8.190 nan 0.000 0.444 553 L N 3.134 124.335 121.223 -0.036 0.000 2.350 553 L HA 0.724 5.067 4.340 0.005 0.000 0.260 553 L C -1.088 175.682 176.870 -0.166 0.000 1.015 553 L CA -1.015 53.779 54.840 -0.077 0.000 0.821 553 L CB 2.485 44.520 42.059 -0.040 0.000 1.370 553 L HN 0.322 nan 8.230 nan 0.000 0.416 554 V N 0.450 120.217 119.914 -0.244 0.000 2.350 554 V HA 0.245 4.368 4.120 0.005 0.000 0.285 554 V C 0.484 176.423 176.094 -0.258 0.000 1.014 554 V CA -0.151 61.910 62.300 -0.398 0.000 0.831 554 V CB 1.200 32.530 31.823 -0.823 0.000 1.000 554 V HN 0.884 nan 8.190 nan 0.000 0.433 555 S N 2.731 118.325 115.700 -0.177 0.000 2.377 555 S HA 0.038 4.511 4.470 0.005 0.000 0.223 555 S C 0.888 175.433 174.600 -0.091 0.000 1.030 555 S CA 1.054 59.194 58.200 -0.101 0.000 0.970 555 S CB 0.186 63.351 63.200 -0.059 0.000 0.830 555 S HN 0.943 nan 8.310 nan 0.000 0.473 556 S N 0.977 116.617 115.700 -0.099 0.000 2.776 556 S HA 0.345 4.818 4.470 0.005 0.000 0.292 556 S C -0.133 174.433 174.600 -0.057 0.000 1.187 556 S CA -0.600 57.571 58.200 -0.049 0.000 0.834 556 S CB 0.684 63.893 63.200 0.016 0.000 1.199 556 S HN 0.272 nan 8.310 nan 0.000 0.514 557 N N 0.304 119.058 118.700 0.090 0.000 2.521 557 N HA 0.020 4.763 4.740 0.005 0.000 0.188 557 N C 0.083 175.787 175.510 0.323 0.000 1.146 557 N CA 0.737 53.944 53.050 0.260 0.000 0.893 557 N CB -0.392 38.339 38.487 0.406 0.000 0.975 557 N HN 0.710 nan 8.380 nan 0.000 0.451 558 D N -1.499 119.034 120.400 0.221 0.000 2.593 558 D HA 0.178 4.821 4.640 0.005 0.000 0.241 558 D C -0.861 175.588 176.300 0.248 0.000 1.257 558 D CA -0.758 53.393 54.000 0.251 0.000 0.828 558 D CB -0.746 40.148 40.800 0.156 0.000 1.049 558 D HN 0.163 nan 8.370 nan 0.000 0.490 559 C N 1.193 120.612 119.300 0.197 0.000 2.924 559 C HA 0.569 5.032 4.460 0.005 0.000 0.400 559 C C -0.760 174.228 174.990 -0.003 0.000 1.032 559 C CA -0.581 58.536 59.018 0.165 0.000 1.236 559 C CB 0.214 28.031 27.740 0.128 0.000 1.660 559 C HN 0.276 nan 8.230 nan 0.000 0.510 560 V N 3.611 123.534 119.914 0.015 0.000 2.881 560 V HA 0.803 4.926 4.120 0.005 0.000 0.316 560 V C -0.731 175.426 176.094 0.106 0.000 1.070 560 V CA -0.549 61.695 62.300 -0.093 0.000 0.976 560 V CB 1.864 33.551 31.823 -0.227 0.000 1.038 560 V HN 0.857 nan 8.190 nan 0.000 0.446 561 K N 2.534 122.959 120.400 0.042 0.000 2.502 561 K HA 0.570 4.893 4.320 0.005 0.000 0.257 561 K C -1.308 175.327 176.600 0.060 0.000 0.938 561 K CA -0.862 55.480 56.287 0.091 0.000 0.819 561 K CB 2.658 35.189 32.500 0.051 0.000 1.333 561 K HN 0.665 nan 8.250 nan 0.000 0.434 562 L N 2.088 123.360 121.223 0.082 0.000 2.525 562 L HA 0.040 4.383 4.340 0.005 0.000 0.278 562 L C 1.134 178.093 176.870 0.148 0.000 1.218 562 L CA 0.147 55.058 54.840 0.118 0.000 0.878 562 L CB 0.102 42.266 42.059 0.175 0.000 1.127 562 L HN 0.816 nan 8.230 nan 0.000 0.492 563 G N 1.776 110.676 108.800 0.166 0.000 2.612 563 G HA2 0.084 4.047 3.960 0.005 0.000 0.275 563 G HA3 0.084 4.047 3.960 0.005 0.000 0.275 563 G C -0.600 174.430 174.900 0.217 0.000 1.268 563 G CA -0.536 44.649 45.100 0.142 0.000 0.989 563 G HN 0.717 nan 8.290 nan 0.000 0.505 564 D N -1.222 119.254 120.400 0.126 0.000 2.488 564 D HA 0.019 4.662 4.640 0.005 0.000 0.238 564 D C 0.897 177.372 176.300 0.293 0.000 1.138 564 D CA -0.125 53.935 54.000 0.100 0.000 0.873 564 D CB 0.226 41.046 40.800 0.033 0.000 1.183 564 D HN 0.039 nan 8.370 nan 0.000 0.458 565 F N 2.379 122.330 119.950 0.001 0.000 2.206 565 F HA 0.126 4.654 4.527 0.002 0.000 0.298 565 F C 2.447 178.242 175.800 -0.008 0.000 1.090 565 F CA 0.972 58.960 58.000 -0.020 0.000 1.323 565 F CB -1.208 37.771 39.000 -0.035 0.000 1.028 565 F HN 0.573 nan 8.300 nan 0.000 0.492 566 G N 0.358 109.273 108.800 0.192 0.000 2.421 566 G HA2 -0.208 3.755 3.960 0.005 0.000 0.216 566 G HA3 -0.208 3.755 3.960 0.005 0.000 0.216 566 G C 1.827 176.814 174.900 0.145 0.000 1.171 566 G CA 0.612 45.793 45.100 0.136 0.000 0.775 566 G HN 0.330 nan 8.290 nan 0.000 0.543 567 L N 0.908 122.210 121.223 0.132 0.000 2.275 567 L HA -0.029 4.314 4.340 0.005 0.000 0.215 567 L C 2.929 179.861 176.870 0.103 0.000 1.119 567 L CA 0.739 55.651 54.840 0.120 0.000 0.790 567 L CB -0.097 42.022 42.059 0.101 0.000 0.919 567 L HN 0.162 nan 8.230 nan 0.000 0.443 568 S N -1.059 114.713 115.700 0.119 0.000 2.461 568 S HA 0.028 4.501 4.470 0.005 0.000 0.228 568 S C 0.869 175.510 174.600 0.068 0.000 1.005 568 S CA 0.145 58.406 58.200 0.101 0.000 0.942 568 S CB -0.090 63.188 63.200 0.129 0.000 0.776 568 S HN 0.306 nan 8.310 nan 0.000 0.514 569 R N 1.207 121.743 120.500 0.059 0.000 2.502 569 R HA 0.056 4.399 4.340 0.005 0.000 0.292 569 R C -0.120 176.222 176.300 0.070 0.000 0.998 569 R CA 0.087 56.216 56.100 0.048 0.000 1.056 569 R CB 0.091 30.421 30.300 0.049 0.000 0.939 569 R HN 0.328 nan 8.270 nan 0.000 0.411 585 P HA 0.209 nan 4.420 nan 0.000 0.231 585 P C 1.068 178.380 177.300 0.021 0.000 1.811 585 P CA -0.267 62.514 63.100 -0.532 0.000 1.051 585 P CB 0.158 31.428 31.700 -0.717 0.000 1.951 586 I N 1.520 122.100 120.570 0.017 0.000 2.194 586 I HA -0.229 3.944 4.170 0.005 0.000 0.246 586 I C 1.852 177.985 176.117 0.026 0.000 1.093 586 I CA 1.624 62.922 61.300 -0.002 0.000 1.355 586 I CB -0.953 37.017 38.000 -0.049 0.000 1.046 586 I HN 0.244 nan 8.210 nan 0.000 0.413 587 K N -0.953 119.502 120.400 0.091 0.000 2.439 587 K HA -0.142 4.181 4.320 0.005 0.000 0.197 587 K C 1.872 178.442 176.600 -0.050 0.000 1.041 587 K CA 0.745 57.002 56.287 -0.049 0.000 0.970 587 K CB 0.013 32.436 32.500 -0.128 0.000 0.773 587 K HN 0.424 nan 8.250 nan 0.000 0.479 588 W N 0.174 121.534 121.300 0.100 0.000 3.013 588 W HA 0.232 4.896 4.660 0.007 0.000 0.280 588 W C 0.419 177.085 176.519 0.245 0.000 1.249 588 W CA -0.306 57.147 57.345 0.181 0.000 1.577 588 W CB 0.257 29.791 29.460 0.123 0.000 1.057 588 W HN 0.015 nan 8.180 nan 0.000 0.613 589 M N 0.363 120.123 119.600 0.267 0.000 2.288 589 M HA 0.382 4.865 4.480 0.005 0.000 0.334 589 M C 0.562 176.622 176.300 -0.400 0.000 1.150 589 M CA -0.245 55.086 55.300 0.053 0.000 1.118 589 M CB 1.181 33.772 32.600 -0.016 0.000 1.501 589 M HN -0.280 nan 8.290 nan 0.000 0.462 590 A N 3.343 125.783 122.820 -0.634 0.000 2.407 590 A HA 0.322 4.645 4.320 0.005 0.000 0.248 590 A C -1.666 175.336 177.584 -0.970 0.000 1.082 590 A CA -1.305 49.948 52.037 -1.308 0.000 0.785 590 A CB -0.476 18.112 19.000 -0.687 0.000 1.020 590 A HN 0.655 nan 8.150 nan 0.000 0.489 591 P HA -0.249 nan 4.420 nan 0.000 0.216 591 P C 1.106 178.040 177.300 -0.609 0.000 1.153 591 P CA 1.855 64.493 63.100 -0.771 0.000 0.858 591 P CB 0.041 31.190 31.700 -0.919 0.000 0.789 592 E N -0.150 119.714 120.200 -0.560 0.000 2.274 592 E HA -0.058 4.295 4.350 0.005 0.000 0.194 592 E C 1.712 178.069 176.600 -0.404 0.000 0.996 592 E CA 0.965 57.160 56.400 -0.341 0.000 0.840 592 E CB -0.950 28.631 29.700 -0.199 0.000 0.772 592 E HN 0.154 nan 8.360 nan 0.000 0.491 593 S N 1.152 116.534 115.700 -0.530 0.000 2.371 593 S HA 0.021 4.494 4.470 0.005 0.000 0.224 593 S C 2.107 176.416 174.600 -0.484 0.000 1.029 593 S CA 0.871 58.653 58.200 -0.698 0.000 0.978 593 S CB -0.199 62.617 63.200 -0.640 0.000 0.833 593 S HN 0.224 nan 8.310 nan 0.000 0.466 594 I N 2.035 122.358 120.570 -0.412 0.000 2.202 594 I HA -0.196 3.977 4.170 0.005 0.000 0.242 594 I C 1.965 177.854 176.117 -0.380 0.000 1.091 594 I CA 1.241 62.347 61.300 -0.324 0.000 1.368 594 I CB -0.445 37.367 38.000 -0.313 0.000 1.058 594 I HN 0.311 nan 8.210 nan 0.000 0.410 595 N N -0.108 118.241 118.700 -0.585 0.000 2.250 595 N HA -0.069 4.674 4.740 0.005 0.000 0.181 595 N C 0.665 175.616 175.510 -0.932 0.000 1.017 595 N CA 1.093 53.583 53.050 -0.933 0.000 0.866 595 N CB 0.157 37.705 38.487 -1.565 0.000 0.985 595 N HN 0.195 nan 8.380 nan 0.000 0.429 596 F N -0.459 119.390 119.950 -0.169 0.000 2.838 596 F HA 0.420 4.951 4.527 0.006 0.000 0.329 596 F C -0.066 175.635 175.800 -0.166 0.000 1.116 596 F CA -0.594 57.322 58.000 -0.139 0.000 1.155 596 F CB 0.198 39.121 39.000 -0.129 0.000 1.106 596 F HN -0.270 nan 8.300 nan 0.000 0.538 597 R N 0.426 120.830 120.500 -0.160 0.000 3.516 597 R HA -0.240 4.103 4.340 0.005 0.000 0.271 597 R C 0.032 176.100 176.300 -0.387 0.000 1.098 597 R CA 0.237 56.189 56.100 -0.246 0.000 0.732 597 R CB -1.588 28.762 30.300 0.083 0.000 1.152 597 R HN 0.188 nan 8.270 nan 0.000 0.455 598 R N 1.187 121.410 120.500 -0.462 0.000 2.267 598 R HA 0.285 4.628 4.340 0.005 0.000 0.319 598 R C -0.952 174.972 176.300 -0.627 0.000 1.067 598 R CA 0.208 56.104 56.100 -0.340 0.000 0.936 598 R CB 0.320 30.517 30.300 -0.172 0.000 1.006 598 R HN 0.077 nan 8.270 nan 0.000 0.452 599 F N 3.679 123.614 119.950 -0.024 0.000 2.496 599 F HA 0.388 4.918 4.527 0.005 0.000 0.341 599 F C 0.232 176.017 175.800 -0.026 0.000 1.134 599 F CA -0.398 57.584 58.000 -0.031 0.000 0.968 599 F CB 1.960 40.933 39.000 -0.045 0.000 1.205 599 F HN 0.608 nan 8.300 nan 0.000 0.436 600 T N -2.071 112.556 114.554 0.121 0.000 2.838 600 T HA 0.328 4.681 4.350 0.005 0.000 0.292 600 T C 0.814 175.580 174.700 0.111 0.000 1.113 600 T CA -0.685 61.465 62.100 0.083 0.000 1.008 600 T CB 1.590 70.482 68.868 0.040 0.000 1.259 600 T HN 0.191 nan 8.240 nan 0.000 0.520 601 S N 0.084 115.851 115.700 0.111 0.000 2.419 601 S HA -0.036 4.437 4.470 0.005 0.000 0.235 601 S C 2.283 176.961 174.600 0.129 0.000 1.019 601 S CA 1.200 59.511 58.200 0.185 0.000 0.982 601 S CB -0.863 62.454 63.200 0.195 0.000 0.789 601 S HN 0.872 nan 8.310 nan 0.000 0.490 602 A N 1.513 124.367 122.820 0.057 0.000 1.968 602 A HA -0.050 4.273 4.320 0.005 0.000 0.217 602 A C 2.303 179.932 177.584 0.075 0.000 1.169 602 A CA 1.629 53.675 52.037 0.015 0.000 0.638 602 A CB -0.690 18.315 19.000 0.009 0.000 0.812 602 A HN 0.610 nan 8.150 nan 0.000 0.446 603 S N -0.010 115.743 115.700 0.090 0.000 2.406 603 S HA -0.135 4.338 4.470 0.005 0.000 0.228 603 S C 1.342 176.091 174.600 0.249 0.000 1.020 603 S CA 1.207 59.478 58.200 0.118 0.000 0.965 603 S CB -0.408 62.797 63.200 0.009 0.000 0.798 603 S HN 0.439 nan 8.310 nan 0.000 0.488 604 D N 1.721 122.281 120.400 0.267 0.000 2.149 604 D HA -0.040 4.603 4.640 0.005 0.000 0.198 604 D C 2.040 178.613 176.300 0.455 0.000 0.990 604 D CA 0.864 55.095 54.000 0.385 0.000 0.839 604 D CB -0.543 40.531 40.800 0.457 0.000 0.948 604 D HN 0.302 nan 8.370 nan 0.000 0.460 605 V N 0.734 120.738 119.914 0.149 0.000 2.295 605 V HA -0.215 3.908 4.120 0.005 0.000 0.246 605 V C 2.177 178.402 176.094 0.219 0.000 1.049 605 V CA 1.434 63.675 62.300 -0.098 0.000 1.024 605 V CB -0.492 31.097 31.823 -0.390 0.000 0.648 605 V HN 0.412 nan 8.190 nan 0.000 0.447 606 W N 0.540 121.909 121.300 0.115 0.000 2.302 606 W HA -0.290 4.372 4.660 0.002 0.000 0.320 606 W C 2.412 179.140 176.519 0.348 0.000 1.241 606 W CA 2.570 60.061 57.345 0.243 0.000 1.264 606 W CB -0.571 28.994 29.460 0.175 0.000 1.154 606 W HN 0.259 nan 8.180 nan 0.000 0.483 607 M N -0.705 119.291 119.600 0.660 0.000 2.108 607 M HA -0.247 4.236 4.480 0.005 0.000 0.261 607 M C 2.208 178.812 176.300 0.508 0.000 1.066 607 M CA 2.045 57.700 55.300 0.592 0.000 1.107 607 M CB -1.225 31.673 32.600 0.497 0.000 1.356 607 M HN -0.084 nan 8.290 nan 0.000 0.406 608 F N 1.272 121.416 119.950 0.323 0.000 2.216 608 F HA -0.026 4.503 4.527 0.003 0.000 0.300 608 F C 2.164 178.080 175.800 0.194 0.000 1.085 608 F CA 1.467 59.627 58.000 0.267 0.000 1.326 608 F CB -0.911 38.310 39.000 0.368 0.000 1.027 608 F HN 0.064 nan 8.300 nan 0.000 0.497 609 G N -0.016 108.794 108.800 0.017 0.000 2.440 609 G HA2 -0.217 3.746 3.960 0.005 0.000 0.218 609 G HA3 -0.217 3.746 3.960 0.005 0.000 0.218 609 G C 1.748 176.774 174.900 0.209 0.000 1.154 609 G CA 1.268 46.236 45.100 -0.221 0.000 0.767 609 G HN 0.343 nan 8.290 nan 0.000 0.552 610 V N 0.029 120.190 119.914 0.412 0.000 2.453 610 V HA -0.165 3.958 4.120 0.005 0.000 0.247 610 V C 2.904 179.201 176.094 0.338 0.000 1.048 610 V CA 1.486 63.985 62.300 0.331 0.000 1.049 610 V CB -0.546 31.355 31.823 0.130 0.000 0.672 610 V HN 0.567 nan 8.190 nan 0.000 0.457 611 C N 0.008 119.492 119.300 0.307 0.000 2.413 611 C HA -0.204 4.259 4.460 0.005 0.000 0.276 611 C C 2.840 177.884 174.990 0.090 0.000 1.248 611 C CA 1.487 60.659 59.018 0.256 0.000 1.742 611 C CB -0.823 27.076 27.740 0.266 0.000 2.017 611 C HN 0.551 nan 8.230 nan 0.000 0.481 612 M N -1.246 118.273 119.600 -0.136 0.000 2.117 612 M HA -0.136 4.347 4.480 0.005 0.000 0.262 612 M C 2.093 178.404 176.300 0.018 0.000 1.065 612 M CA 2.133 57.326 55.300 -0.178 0.000 1.114 612 M CB -0.686 31.670 32.600 -0.407 0.000 1.361 612 M HN 0.713 nan 8.290 nan 0.000 0.408 613 W N 1.883 123.167 121.300 -0.026 0.000 2.338 613 W HA -0.207 4.453 4.660 0.000 0.000 0.304 613 W C 1.998 178.510 176.519 -0.011 0.000 1.212 613 W CA 1.831 59.199 57.345 0.038 0.000 1.264 613 W CB -0.121 29.436 29.460 0.163 0.000 1.142 613 W HN 0.213 nan 8.180 nan 0.000 0.512 614 E N 0.036 120.390 120.200 0.257 0.000 2.077 614 E HA -0.260 4.093 4.350 0.005 0.000 0.193 614 E C 2.087 178.646 176.600 -0.068 0.000 0.989 614 E CA 1.917 58.382 56.400 0.109 0.000 0.800 614 E CB -0.505 29.372 29.700 0.296 0.000 0.746 614 E HN 0.390 nan 8.360 nan 0.000 0.452 615 I N 0.853 121.408 120.570 -0.025 0.000 2.252 615 I HA -0.243 3.930 4.170 0.005 0.000 0.245 615 I C 2.156 178.140 176.117 -0.221 0.000 1.102 615 I CA 0.666 61.946 61.300 -0.034 0.000 1.385 615 I CB -0.097 37.936 38.000 0.055 0.000 1.064 615 I HN 0.158 nan 8.210 nan 0.000 0.414 616 L N 0.016 121.059 121.223 -0.300 0.000 2.291 616 L HA -0.047 4.296 4.340 0.005 0.000 0.214 616 L C 2.070 178.520 176.870 -0.699 0.000 1.120 616 L CA 1.272 55.844 54.840 -0.446 0.000 0.799 616 L CB -0.567 41.306 42.059 -0.310 0.000 0.925 616 L HN 0.353 nan 8.230 nan 0.000 0.446 617 M N -1.076 118.109 119.600 -0.692 0.000 2.563 617 M HA 0.065 4.548 4.480 0.005 0.000 0.231 617 M C 0.139 176.223 176.300 -0.361 0.000 1.136 617 M CA 0.219 55.123 55.300 -0.660 0.000 1.026 617 M CB -0.642 31.369 32.600 -0.982 0.000 1.597 617 M HN 0.273 nan 8.290 nan 0.000 0.495 618 H N -0.405 118.549 119.070 -0.192 0.000 2.839 618 H HA -0.148 4.410 4.556 0.003 0.000 0.298 618 H C 1.107 176.391 175.328 -0.073 0.000 1.224 618 H CA 0.793 56.764 56.048 -0.128 0.000 1.144 618 H CB -2.240 27.404 29.762 -0.196 0.000 1.372 618 H HN 0.673 nan 8.280 nan 0.000 0.408 619 G N -0.999 107.814 108.800 0.021 0.000 2.142 619 G HA2 -0.245 3.718 3.960 0.005 0.000 0.225 619 G HA3 -0.245 3.718 3.960 0.005 0.000 0.225 619 G C 0.196 175.149 174.900 0.089 0.000 1.015 619 G CA 0.102 45.251 45.100 0.081 0.000 0.716 619 G HN 0.454 nan 8.290 nan 0.000 0.508 620 V N 0.747 120.685 119.914 0.041 0.000 2.546 620 V HA 0.345 4.468 4.120 0.005 0.000 0.284 620 V C 1.068 177.292 176.094 0.218 0.000 1.050 620 V CA -0.379 61.974 62.300 0.088 0.000 0.981 620 V CB 1.477 33.305 31.823 0.009 0.000 0.990 620 V HN 0.358 nan 8.190 nan 0.000 0.474 621 K N 5.973 126.522 120.400 0.248 0.000 2.295 621 K HA 0.277 4.600 4.320 0.005 0.000 0.270 621 K C -2.325 174.391 176.600 0.193 0.000 1.011 621 K CA -1.205 55.247 56.287 0.276 0.000 0.953 621 K CB 0.476 33.143 32.500 0.279 0.000 0.956 621 K HN 0.457 nan 8.250 nan 0.000 0.477 622 P HA 0.061 nan 4.420 nan 0.000 0.275 622 P C -0.621 176.450 177.300 -0.382 0.000 1.228 622 P CA -0.190 62.553 63.100 -0.596 0.000 0.786 622 P CB 0.212 31.314 31.700 -0.996 0.000 0.927 623 F N -1.656 118.091 119.950 -0.339 0.000 3.074 623 F HA -0.182 4.346 4.527 0.002 0.000 0.287 623 F C 0.708 176.443 175.800 -0.108 0.000 0.932 623 F CA 0.784 58.645 58.000 -0.231 0.000 0.995 623 F CB -2.349 36.485 39.000 -0.277 0.000 0.966 623 F HN 0.312 nan 8.300 nan 0.000 0.721 624 Q N 0.796 120.640 119.800 0.072 0.000 2.332 624 Q HA 0.503 4.846 4.340 0.005 0.000 0.263 624 Q C 1.398 177.445 176.000 0.079 0.000 0.979 624 Q CA 0.918 56.773 55.803 0.088 0.000 0.885 624 Q CB 1.031 29.825 28.738 0.093 0.000 1.218 624 Q HN 0.716 nan 8.270 nan 0.000 0.405 625 G N 1.432 110.275 108.800 0.072 0.000 2.162 625 G HA2 -0.225 3.738 3.960 0.005 0.000 0.260 625 G HA3 -0.225 3.738 3.960 0.005 0.000 0.260 625 G C -0.149 174.780 174.900 0.047 0.000 0.976 625 G CA 0.230 45.363 45.100 0.055 0.000 0.655 625 G HN 0.429 nan 8.290 nan 0.000 0.533 626 V N 1.239 121.186 119.914 0.055 0.000 2.459 626 V HA 0.423 4.546 4.120 0.005 0.000 0.295 626 V C 0.615 176.704 176.094 -0.008 0.000 1.029 626 V CA -1.172 61.142 62.300 0.023 0.000 0.874 626 V CB 1.800 33.645 31.823 0.037 0.000 0.985 626 V HN 0.262 nan 8.190 nan 0.000 0.438 627 K N 3.190 123.574 120.400 -0.027 0.000 2.350 627 K HA 0.150 4.473 4.320 0.005 0.000 0.279 627 K C 0.757 177.312 176.600 -0.075 0.000 1.027 627 K CA -0.296 55.972 56.287 -0.032 0.000 0.969 627 K CB 0.516 33.000 32.500 -0.028 0.000 0.954 627 K HN 0.506 nan 8.250 nan 0.000 0.474 628 N N 2.171 120.836 118.700 -0.058 0.000 2.184 628 N HA -0.212 4.532 4.740 0.005 0.000 0.190 628 N C 1.069 176.502 175.510 -0.128 0.000 1.011 628 N CA 1.220 54.215 53.050 -0.092 0.000 0.867 628 N CB -0.087 38.379 38.487 -0.036 0.000 0.993 628 N HN 0.530 nan 8.380 nan 0.000 0.433 629 N N 0.146 118.789 118.700 -0.096 0.000 2.270 629 N HA -0.082 4.661 4.740 0.005 0.000 0.181 629 N C 0.067 175.505 175.510 -0.119 0.000 1.016 629 N CA 0.793 53.784 53.050 -0.097 0.000 0.870 629 N CB 0.058 38.505 38.487 -0.065 0.000 0.979 629 N HN 0.257 nan 8.380 nan 0.000 0.431 630 D N 0.176 120.501 120.400 -0.125 0.000 2.347 630 D HA -0.010 4.633 4.640 0.005 0.000 0.213 630 D C 1.949 178.123 176.300 -0.210 0.000 0.985 630 D CA 0.159 54.080 54.000 -0.132 0.000 0.879 630 D CB 0.064 40.805 40.800 -0.098 0.000 0.919 630 D HN 0.011 nan 8.370 nan 0.000 0.526 631 V N 0.761 120.491 119.914 -0.307 0.000 2.307 631 V HA -0.218 3.905 4.120 0.005 0.000 0.245 631 V C 2.222 178.090 176.094 -0.376 0.000 1.045 631 V CA 1.123 63.100 62.300 -0.537 0.000 1.024 631 V CB -0.309 31.104 31.823 -0.684 0.000 0.651 631 V HN 0.117 nan 8.190 nan 0.000 0.449 632 I N 1.236 121.651 120.570 -0.258 0.000 2.179 632 I HA -0.149 4.024 4.170 0.005 0.000 0.242 632 I C 2.610 178.655 176.117 -0.121 0.000 1.088 632 I CA 1.999 63.189 61.300 -0.182 0.000 1.357 632 I CB -1.176 36.725 38.000 -0.165 0.000 1.051 632 I HN 0.305 nan 8.210 nan 0.000 0.409 633 G N 0.213 108.944 108.800 -0.115 0.000 2.418 633 G HA2 -0.208 3.755 3.960 0.005 0.000 0.217 633 G HA3 -0.208 3.755 3.960 0.005 0.000 0.217 633 G C 1.871 176.730 174.900 -0.069 0.000 1.158 633 G CA 0.499 45.551 45.100 -0.081 0.000 0.771 633 G HN 0.251 nan 8.290 nan 0.000 0.545 634 R N -0.181 120.265 120.500 -0.091 0.000 2.073 634 R HA 0.019 4.362 4.340 0.005 0.000 0.234 634 R C 2.605 178.890 176.300 -0.025 0.000 1.134 634 R CA 1.203 57.266 56.100 -0.062 0.000 0.952 634 R CB -0.446 29.803 30.300 -0.084 0.000 0.850 634 R HN 0.377 nan 8.270 nan 0.000 0.433 635 I N 0.928 121.482 120.570 -0.027 0.000 2.208 635 I HA -0.275 3.898 4.170 0.005 0.000 0.245 635 I C 1.981 178.159 176.117 0.101 0.000 1.097 635 I CA 1.513 62.859 61.300 0.077 0.000 1.363 635 I CB -0.290 37.778 38.000 0.114 0.000 1.051 635 I HN 0.245 nan 8.210 nan 0.000 0.413 636 E N 0.597 120.822 120.200 0.041 0.000 2.204 636 E HA -0.198 4.155 4.350 0.005 0.000 0.195 636 E C 1.420 177.979 176.600 -0.068 0.000 0.990 636 E CA 0.878 57.252 56.400 -0.043 0.000 0.821 636 E CB -0.100 29.566 29.700 -0.057 0.000 0.750 636 E HN 0.433 nan 8.360 nan 0.000 0.477 637 N N -0.731 117.949 118.700 -0.032 0.000 2.461 637 N HA 0.006 4.749 4.740 0.005 0.000 0.188 637 N C 0.915 176.419 175.510 -0.010 0.000 1.134 637 N CA 0.938 53.971 53.050 -0.028 0.000 0.878 637 N CB 1.083 39.556 38.487 -0.022 0.000 0.972 637 N HN 0.302 nan 8.380 nan 0.000 0.456 638 G N 0.132 108.939 108.800 0.011 0.000 2.195 638 G HA2 -0.240 3.723 3.960 0.005 0.000 0.224 638 G HA3 -0.240 3.723 3.960 0.005 0.000 0.224 638 G C -0.163 174.768 174.900 0.051 0.000 0.990 638 G CA -0.336 44.785 45.100 0.035 0.000 0.639 638 G HN 0.393 nan 8.290 nan 0.000 0.514 639 E N 0.989 121.212 120.200 0.040 0.000 2.373 639 E HA 0.553 4.906 4.350 0.005 0.000 0.267 639 E C 0.504 177.120 176.600 0.027 0.000 1.032 639 E CA -0.071 56.352 56.400 0.037 0.000 0.889 639 E CB 0.623 30.341 29.700 0.030 0.000 0.984 639 E HN 0.201 nan 8.360 nan 0.000 0.425 640 R N 1.542 122.042 120.500 0.000 0.000 2.888 640 R HA 0.421 4.764 4.340 0.005 0.000 0.264 640 R C -0.414 175.752 176.300 -0.224 0.000 1.045 640 R CA -1.119 54.898 56.100 -0.139 0.000 0.962 640 R CB 0.679 30.965 30.300 -0.023 0.000 1.210 640 R HN 0.446 nan 8.270 nan 0.000 0.479 641 L N 3.838 124.678 121.223 -0.638 0.000 2.525 641 L HA 0.081 4.424 4.340 0.005 0.000 0.278 641 L C -1.586 175.266 176.870 -0.030 0.000 1.218 641 L CA -0.919 53.478 54.840 -0.738 0.000 0.878 641 L CB 0.020 41.077 42.059 -1.669 0.000 1.127 641 L HN 0.229 nan 8.230 nan 0.000 0.492 642 P HA 0.044 nan 4.420 nan 0.000 0.276 642 P C -0.575 176.771 177.300 0.076 0.000 1.252 642 P CA -0.782 62.402 63.100 0.140 0.000 0.802 642 P CB 0.790 32.534 31.700 0.073 0.000 1.035 643 M N 2.511 121.748 119.600 -0.605 0.000 2.356 643 M HA 0.129 4.612 4.480 0.005 0.000 0.348 643 M C -2.116 174.003 176.300 -0.303 0.000 1.595 643 M CA -1.368 53.394 55.300 -0.898 0.000 1.095 643 M CB -0.262 31.764 32.600 -0.957 0.000 1.963 643 M HN 0.147 nan 8.290 nan 0.000 0.459 644 P HA 0.138 nan 4.420 nan 0.000 0.266 644 P C -2.549 174.631 177.300 -0.199 0.000 1.195 644 P CA -0.689 62.235 63.100 -0.293 0.000 0.768 644 P CB -0.371 31.055 31.700 -0.456 0.000 0.838 645 P HA -0.109 nan 4.420 nan 0.000 0.260 645 P C 0.179 177.439 177.300 -0.067 0.000 1.172 645 P CA 0.998 64.049 63.100 -0.081 0.000 0.760 645 P CB -0.126 31.550 31.700 -0.040 0.000 0.773 646 N N -1.078 117.588 118.700 -0.056 0.000 2.965 646 N HA -0.174 4.569 4.740 0.005 0.000 0.232 646 N C 0.024 175.501 175.510 -0.055 0.000 0.913 646 N CA 0.537 53.564 53.050 -0.038 0.000 0.981 646 N CB -2.090 36.393 38.487 -0.006 0.000 1.077 646 N HN 0.459 nan 8.380 nan 0.000 0.589 647 C N 3.457 122.705 119.300 -0.085 0.000 2.648 647 C HA 0.255 4.718 4.460 0.005 0.000 0.415 647 C C -1.667 173.300 174.990 -0.038 0.000 1.366 647 C CA -1.053 57.920 59.018 -0.076 0.000 1.756 647 C CB -0.451 27.234 27.740 -0.092 0.000 2.549 647 C HN 0.170 nan 8.230 nan 0.000 0.597 648 P HA 0.103 nan 4.420 nan 0.000 0.262 648 P C -1.991 175.326 177.300 0.029 0.000 1.182 648 P CA -0.585 62.512 63.100 -0.005 0.000 0.761 648 P CB 0.147 31.841 31.700 -0.011 0.000 0.795 649 P HA -0.200 nan 4.420 nan 0.000 0.218 649 P C 1.434 178.778 177.300 0.074 0.000 1.148 649 P CA 1.759 64.908 63.100 0.081 0.000 0.822 649 P CB -0.484 31.248 31.700 0.053 0.000 0.784 650 T N -2.297 112.275 114.554 0.029 0.000 2.788 650 T HA -0.164 4.190 4.350 0.005 0.000 0.268 650 T C 1.704 176.397 174.700 -0.011 0.000 1.044 650 T CA 0.953 63.056 62.100 0.004 0.000 1.139 650 T CB -1.191 67.674 68.868 -0.005 0.000 0.867 650 T HN -0.051 nan 8.240 nan 0.000 0.454 651 L N -0.079 121.145 121.223 0.002 0.000 2.072 651 L HA 0.141 4.484 4.340 0.005 0.000 0.205 651 L C 2.319 179.176 176.870 -0.023 0.000 1.079 651 L CA 1.368 56.197 54.840 -0.018 0.000 0.752 651 L CB -1.311 40.740 42.059 -0.013 0.000 0.906 651 L HN 0.321 nan 8.230 nan 0.000 0.436 652 Y N -0.426 119.822 120.300 -0.086 0.000 2.181 652 Y HA -0.219 4.333 4.550 0.004 0.000 0.288 652 Y C 2.956 178.780 175.900 -0.127 0.000 1.146 652 Y CA 1.681 59.730 58.100 -0.084 0.000 1.164 652 Y CB -0.731 37.718 38.460 -0.018 0.000 0.982 652 Y HN 0.337 nan 8.280 nan 0.000 0.515 653 S N -0.217 115.384 115.700 -0.165 0.000 2.374 653 S HA -0.227 4.246 4.470 0.005 0.000 0.227 653 S C 2.101 176.511 174.600 -0.316 0.000 1.037 653 S CA 1.653 59.708 58.200 -0.242 0.000 1.024 653 S CB -0.808 62.335 63.200 -0.095 0.000 0.861 653 S HN 0.490 nan 8.310 nan 0.000 0.456 654 L N 1.216 122.286 121.223 -0.255 0.000 2.093 654 L HA 0.074 4.417 4.340 0.005 0.000 0.208 654 L C 2.347 178.953 176.870 -0.441 0.000 1.085 654 L CA 1.796 56.480 54.840 -0.259 0.000 0.755 654 L CB -0.607 41.358 42.059 -0.155 0.000 0.904 654 L HN 0.397 nan 8.230 nan 0.000 0.435 655 M N -0.921 118.325 119.600 -0.589 0.000 2.082 655 M HA -0.239 4.244 4.480 0.005 0.000 0.258 655 M C 2.124 177.529 176.300 -1.492 0.000 1.069 655 M CA 2.582 57.238 55.300 -1.073 0.000 1.102 655 M CB -0.969 31.012 32.600 -1.033 0.000 1.336 655 M HN 0.540 nan 8.290 nan 0.000 0.404 656 T N -1.747 112.173 114.554 -1.057 0.000 2.962 656 T HA -0.074 4.279 4.350 0.005 0.000 0.270 656 T C 1.563 176.010 174.700 -0.421 0.000 1.088 656 T CA 0.955 62.660 62.100 -0.658 0.000 1.127 656 T CB -0.276 68.331 68.868 -0.435 0.000 0.883 656 T HN 0.403 nan 8.240 nan 0.000 0.493 657 K N 0.142 120.286 120.400 -0.426 0.000 2.167 657 K HA 0.114 4.437 4.320 0.005 0.000 0.203 657 K C 2.387 178.828 176.600 -0.265 0.000 1.052 657 K CA 0.958 57.091 56.287 -0.256 0.000 0.956 657 K CB -0.361 32.019 32.500 -0.200 0.000 0.735 657 K HN 0.373 nan 8.250 nan 0.000 0.451 658 C N 0.163 119.185 119.300 -0.463 0.000 2.419 658 C HA -0.079 4.384 4.460 0.005 0.000 0.283 658 C C 1.184 176.000 174.990 -0.290 0.000 1.373 658 C CA 0.118 58.892 59.018 -0.407 0.000 1.781 658 C CB -0.819 26.578 27.740 -0.571 0.000 1.886 658 C HN 0.561 nan 8.230 nan 0.000 0.520 659 W N 0.960 122.008 121.300 -0.420 0.000 3.151 659 W HA 0.550 5.213 4.660 0.004 0.000 0.424 659 W C 0.736 177.168 176.519 -0.145 0.000 1.012 659 W CA -1.455 55.444 57.345 -0.745 0.000 2.018 659 W CB -1.204 27.719 29.460 -0.894 0.000 1.087 659 W HN 0.184 nan 8.180 nan 0.000 0.740 660 A N 0.419 123.353 122.820 0.191 0.000 2.488 660 A HA -0.012 4.311 4.320 0.005 0.000 0.249 660 A C 0.778 178.608 177.584 0.410 0.000 1.083 660 A CA -0.025 52.159 52.037 0.246 0.000 0.768 660 A CB 0.214 19.295 19.000 0.135 0.000 1.017 660 A HN 0.378 nan 8.150 nan 0.000 0.496 661 Y N 1.971 122.437 120.300 0.275 0.000 2.181 661 Y HA -0.142 4.411 4.550 0.005 0.000 0.288 661 Y C 1.067 177.045 175.900 0.131 0.000 1.146 661 Y CA 2.144 60.381 58.100 0.228 0.000 1.164 661 Y CB 0.233 38.773 38.460 0.133 0.000 0.982 661 Y HN 0.693 nan 8.280 nan 0.000 0.515 662 D N 0.475 121.027 120.400 0.253 0.000 2.336 662 D HA 0.080 4.723 4.640 0.005 0.000 0.249 662 D C -1.983 174.365 176.300 0.081 0.000 1.213 662 D CA -2.426 51.658 54.000 0.140 0.000 0.870 662 D CB 1.319 42.204 40.800 0.142 0.000 1.076 662 D HN 0.079 nan 8.370 nan 0.000 0.483 663 P HA -0.168 nan 4.420 nan 0.000 0.218 663 P C 1.351 178.666 177.300 0.026 0.000 1.148 663 P CA 1.169 64.285 63.100 0.026 0.000 0.822 663 P CB 0.013 31.703 31.700 -0.017 0.000 0.784 664 S N -0.641 115.072 115.700 0.023 0.000 2.440 664 S HA -0.130 4.343 4.470 0.005 0.000 0.238 664 S C 1.834 176.446 174.600 0.019 0.000 1.010 664 S CA 0.879 59.090 58.200 0.018 0.000 0.972 664 S CB -0.848 62.363 63.200 0.018 0.000 0.774 664 S HN 0.152 nan 8.310 nan 0.000 0.501 665 R N 0.496 121.016 120.500 0.033 0.000 2.334 665 R HA 0.287 4.630 4.340 0.005 0.000 0.216 665 R C 0.203 176.513 176.300 0.015 0.000 0.905 665 R CA -0.180 55.937 56.100 0.029 0.000 1.064 665 R CB 0.270 30.598 30.300 0.047 0.000 1.046 665 R HN 0.376 nan 8.270 nan 0.000 0.508 666 R N 1.520 122.027 120.500 0.012 0.000 2.531 666 R HA 0.188 4.531 4.340 0.005 0.000 0.273 666 R C -2.155 174.110 176.300 -0.057 0.000 1.070 666 R CA -1.653 54.434 56.100 -0.023 0.000 1.112 666 R CB 0.140 30.436 30.300 -0.007 0.000 1.049 666 R HN -0.047 nan 8.270 nan 0.000 0.508 667 P HA 0.054 nan 4.420 nan 0.000 0.272 667 P C -0.762 176.458 177.300 -0.134 0.000 1.230 667 P CA -0.172 62.876 63.100 -0.087 0.000 0.788 667 P CB 0.622 32.272 31.700 -0.084 0.000 0.949 668 R N 0.975 121.422 120.500 -0.088 0.000 2.582 668 R HA 0.170 4.513 4.340 0.005 0.000 0.271 668 R C 1.298 177.547 176.300 -0.086 0.000 1.078 668 R CA -0.399 55.646 56.100 -0.092 0.000 1.127 668 R CB -0.447 29.852 30.300 -0.003 0.000 1.038 668 R HN 0.429 nan 8.270 nan 0.000 0.500 669 F N 0.640 120.580 119.950 -0.016 0.000 2.154 669 F HA -0.241 4.289 4.527 0.005 0.000 0.301 669 F C 2.617 178.391 175.800 -0.044 0.000 1.087 669 F CA 1.908 59.870 58.000 -0.062 0.000 1.274 669 F CB -0.541 38.387 39.000 -0.119 0.000 1.009 669 F HN 0.541 nan 8.300 nan 0.000 0.485 670 T N -1.165 113.484 114.554 0.158 0.000 2.867 670 T HA -0.207 4.146 4.350 0.005 0.000 0.268 670 T C 1.959 176.711 174.700 0.087 0.000 1.057 670 T CA 1.593 63.757 62.100 0.106 0.000 1.136 670 T CB -0.163 68.758 68.868 0.088 0.000 0.874 670 T HN 0.269 nan 8.240 nan 0.000 0.466 671 E N 0.547 120.785 120.200 0.064 0.000 2.107 671 E HA 0.025 4.378 4.350 0.005 0.000 0.191 671 E C 2.088 178.726 176.600 0.062 0.000 0.982 671 E CA 1.006 57.435 56.400 0.048 0.000 0.809 671 E CB -0.593 29.117 29.700 0.016 0.000 0.756 671 E HN 0.552 nan 8.360 nan 0.000 0.459 672 L N 0.556 121.823 121.223 0.073 0.000 2.046 672 L HA -0.159 4.184 4.340 0.005 0.000 0.208 672 L C 2.680 179.651 176.870 0.169 0.000 1.077 672 L CA 1.656 56.569 54.840 0.122 0.000 0.747 672 L CB -0.505 41.667 42.059 0.190 0.000 0.896 672 L HN 0.147 nan 8.230 nan 0.000 0.432 673 K N 0.406 120.897 120.400 0.152 0.000 2.020 673 K HA -0.252 4.071 4.320 0.005 0.000 0.212 673 K C 2.157 178.920 176.600 0.272 0.000 1.050 673 K CA 1.696 58.090 56.287 0.177 0.000 0.929 673 K CB -0.187 32.365 32.500 0.088 0.000 0.714 673 K HN 0.270 nan 8.250 nan 0.000 0.443 674 A N 1.013 123.937 122.820 0.174 0.000 1.883 674 A HA -0.199 4.124 4.320 0.005 0.000 0.217 674 A C 2.113 179.761 177.584 0.106 0.000 1.186 674 A CA 1.523 53.642 52.037 0.135 0.000 0.624 674 A CB -0.567 18.486 19.000 0.087 0.000 0.822 674 A HN 0.428 nan 8.150 nan 0.000 0.444 675 Q N -0.512 119.344 119.800 0.093 0.000 2.167 675 Q HA -0.040 4.303 4.340 0.005 0.000 0.202 675 Q C 2.137 178.180 176.000 0.072 0.000 0.970 675 Q CA 1.053 56.892 55.803 0.060 0.000 0.855 675 Q CB -0.349 28.412 28.738 0.038 0.000 0.911 675 Q HN 0.719 nan 8.270 nan 0.000 0.438 676 L N 0.129 121.437 121.223 0.142 0.000 2.156 676 L HA -0.114 4.229 4.340 0.005 0.000 0.208 676 L C 2.610 179.528 176.870 0.080 0.000 1.095 676 L CA 0.861 55.802 54.840 0.169 0.000 0.770 676 L CB -0.386 41.866 42.059 0.321 0.000 0.914 676 L HN 0.151 nan 8.230 nan 0.000 0.439 677 S N -0.423 115.303 115.700 0.043 0.000 2.370 677 S HA -0.223 4.250 4.470 0.005 0.000 0.226 677 S C 2.188 176.711 174.600 -0.127 0.000 1.033 677 S CA 2.141 60.208 58.200 -0.222 0.000 1.011 677 S CB -0.331 62.771 63.200 -0.163 0.000 0.852 677 S HN 0.637 nan 8.310 nan 0.000 0.457 678 T N 0.042 114.569 114.554 -0.045 0.000 2.821 678 T HA 0.040 4.393 4.350 0.005 0.000 0.267 678 T C 1.833 176.510 174.700 -0.040 0.000 1.046 678 T CA 1.345 63.423 62.100 -0.037 0.000 1.139 678 T CB -0.655 68.205 68.868 -0.013 0.000 0.871 678 T HN 0.476 nan 8.240 nan 0.000 0.454 679 I N 0.479 121.031 120.570 -0.030 0.000 2.286 679 I HA -0.005 4.168 4.170 0.005 0.000 0.245 679 I C 2.441 178.531 176.117 -0.046 0.000 1.104 679 I CA 0.674 61.958 61.300 -0.028 0.000 1.397 679 I CB -0.421 37.571 38.000 -0.012 0.000 1.072 679 I HN 0.201 nan 8.210 nan 0.000 0.417 680 L N 0.971 122.152 121.223 -0.069 0.000 1.989 680 L HA -0.222 4.122 4.340 0.005 0.000 0.211 680 L C 2.493 179.308 176.870 -0.091 0.000 1.071 680 L CA 1.997 56.780 54.840 -0.096 0.000 0.749 680 L CB -0.758 41.200 42.059 -0.169 0.000 0.890 680 L HN 0.159 nan 8.230 nan 0.000 0.431 681 E N -0.353 119.788 120.200 -0.098 0.000 2.110 681 E HA -0.264 4.089 4.350 0.005 0.000 0.193 681 E C 2.071 178.641 176.600 -0.051 0.000 0.988 681 E CA 1.287 57.642 56.400 -0.075 0.000 0.804 681 E CB -0.203 29.454 29.700 -0.072 0.000 0.745 681 E HN 0.624 nan 8.360 nan 0.000 0.458 682 E N 1.450 121.623 120.200 -0.044 0.000 2.077 682 E HA -0.211 4.142 4.350 0.005 0.000 0.193 682 E C 1.930 178.511 176.600 -0.032 0.000 0.989 682 E CA 1.553 57.933 56.400 -0.032 0.000 0.800 682 E CB -0.092 29.592 29.700 -0.027 0.000 0.746 682 E HN 0.047 nan 8.360 nan 0.000 0.452 683 E N 0.467 120.645 120.200 -0.038 0.000 2.072 683 E HA -0.092 4.261 4.350 0.005 0.000 0.191 683 E C 1.795 178.373 176.600 -0.036 0.000 0.985 683 E CA 1.312 57.690 56.400 -0.036 0.000 0.801 683 E CB -0.023 29.651 29.700 -0.043 0.000 0.750 683 E HN 0.240 nan 8.360 nan 0.000 0.452 684 K N -0.201 120.174 120.400 -0.042 0.000 2.103 684 K HA -0.138 4.185 4.320 0.005 0.000 0.207 684 K C 2.098 178.682 176.600 -0.028 0.000 1.048 684 K CA 1.193 57.458 56.287 -0.037 0.000 0.930 684 K CB -0.198 32.276 32.500 -0.043 0.000 0.716 684 K HN 0.152 nan 8.250 nan 0.000 0.444 685 A N 1.539 124.343 122.820 -0.027 0.000 1.930 685 A HA -0.180 4.143 4.320 0.005 0.000 0.217 685 A C 2.064 179.638 177.584 -0.017 0.000 1.175 685 A CA 1.104 53.129 52.037 -0.021 0.000 0.627 685 A CB -0.318 18.669 19.000 -0.020 0.000 0.815 685 A HN 0.279 nan 8.150 nan 0.000 0.443 686 Q N -0.389 119.400 119.800 -0.019 0.000 2.084 686 Q HA -0.203 4.140 4.340 0.005 0.000 0.202 686 Q C 1.669 177.661 176.000 -0.014 0.000 0.978 686 Q CA 1.517 57.310 55.803 -0.016 0.000 0.844 686 Q CB -0.227 28.501 28.738 -0.017 0.000 0.898 686 Q HN 0.763 nan 8.270 nan 0.000 0.426 687 Q N 0.435 120.225 119.800 -0.017 0.000 2.415 687 Q HA -0.015 4.328 4.340 0.005 0.000 0.206 687 Q C -0.719 175.274 176.000 -0.012 0.000 0.946 687 Q CA 0.011 55.805 55.803 -0.014 0.000 0.951 687 Q CB 0.261 28.988 28.738 -0.018 0.000 1.026 687 Q HN 0.306 nan 8.270 nan 0.000 0.510 688 E N 0.877 121.070 120.200 -0.012 0.000 2.246 688 E HA -0.223 4.130 4.350 0.005 0.000 0.211 688 E C -0.360 176.234 176.600 -0.009 0.000 1.278 688 E CA 0.542 56.936 56.400 -0.010 0.000 0.694 688 E CB -0.893 28.802 29.700 -0.007 0.000 1.166 688 E HN 0.330 nan 8.360 nan 0.000 0.370 689 E N 0.000 120.193 120.200 -0.012 0.000 2.725 689 E HA 0.000 4.353 4.350 0.005 0.000 0.291 689 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 689 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 689 E HN 0.000 nan 8.360 nan 0.000 0.440