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 2ce8_1_D DATA FIRST_RESID 434 DATA SEQUENCE DYFQGAMGSK PAYSFHVTAD GQMQPVPFPP DALIGPGIPR HARQINTLNH DATA SEQUENCE GEVVCAVTIS NPTRHVYTGG KGCVKVWDIS HPGNKSPVSQ LDCLNRDNYI DATA SEQUENCE RSCKLLPDGC TLIVGGEAST LSIWDLAAPT PRIKAELTSS APACYALAIS DATA SEQUENCE PDSKVCFSCC SDGNIAVWDL HNQTLVRQFQ GHTDGASCID ISNDGTKLWT DATA SEQUENCE GGLDNTVRSW DLREGRQLQQ HDFTSQIFSL GYCPTGEWLA VGMESSNVEV DATA SEQUENCE LHVNKPDKYQ LHLHESCVLS LKFAYCGKWF VSTGKDNLLN AWRTPYGASI DATA SEQUENCE FQSKESSSVL SCDISVDDKY IVTGSGDKKA TVYEVIY 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 434 D HA 0.000 nan 4.640 nan 0.000 0.175 434 D C 0.000 175.913 176.300 -0.644 0.000 2.045 434 D CA 0.000 53.785 54.000 -0.359 0.000 0.868 434 D CB 0.000 40.673 40.800 -0.211 0.000 0.688 435 Y N 0.774 120.702 120.300 -0.621 0.000 2.468 435 Y HA 0.719 5.268 4.550 -0.002 0.000 0.342 435 Y C -0.151 175.173 175.900 -0.960 0.000 1.021 435 Y CA -0.693 57.089 58.100 -0.530 0.000 1.079 435 Y CB 1.555 39.852 38.460 -0.272 0.000 1.226 435 Y HN 0.178 nan 8.280 nan 0.000 0.460 436 F N 0.301 120.235 119.950 -0.027 0.000 2.599 436 F HA 0.600 5.125 4.527 -0.003 0.000 0.311 436 F C -0.588 175.156 175.800 -0.094 0.000 1.076 436 F CA -1.017 56.872 58.000 -0.184 0.000 0.937 436 F CB 2.199 40.897 39.000 -0.504 0.000 1.282 436 F HN 0.285 nan 8.300 nan 0.000 0.460 437 Q N 0.276 120.119 119.800 0.071 0.000 2.397 437 Q HA 0.572 4.911 4.340 -0.002 0.000 0.275 437 Q C -0.142 175.879 176.000 0.035 0.000 1.090 437 Q CA -1.088 54.739 55.803 0.040 0.000 0.809 437 Q CB 2.666 31.408 28.738 0.006 0.000 1.362 437 Q HN 0.910 nan 8.270 nan 0.000 0.431 438 G N 0.418 109.233 108.800 0.025 0.000 2.594 438 G HA2 0.474 4.433 3.960 -0.002 0.000 0.243 438 G HA3 0.474 4.433 3.960 -0.002 0.000 0.243 438 G C -0.890 174.017 174.900 0.011 0.000 1.229 438 G CA 0.006 45.115 45.100 0.015 0.000 0.843 438 G HN 0.563 nan 8.290 nan 0.000 0.578 439 A N 1.486 124.311 122.820 0.009 0.000 2.442 439 A HA 0.560 4.879 4.320 -0.002 0.000 0.284 439 A C -0.354 177.233 177.584 0.006 0.000 1.058 439 A CA -0.629 51.412 52.037 0.007 0.000 0.738 439 A CB 1.541 20.546 19.000 0.008 0.000 1.242 439 A HN 0.838 nan 8.150 nan 0.000 0.421 440 M N 2.794 122.399 119.600 0.008 0.000 2.238 440 M HA 0.559 5.038 4.480 -0.002 0.000 0.347 440 M C 0.556 176.865 176.300 0.015 0.000 1.173 440 M CA 0.753 56.060 55.300 0.013 0.000 1.147 440 M CB 0.622 33.233 32.600 0.017 0.000 1.547 440 M HN 0.871 nan 8.290 nan 0.000 0.455 441 G N 1.356 110.169 108.800 0.022 0.000 3.211 441 G HA2 0.769 4.727 3.960 -0.002 0.000 0.262 441 G HA3 0.769 4.727 3.960 -0.002 0.000 0.262 441 G C -1.665 173.264 174.900 0.050 0.000 1.352 441 G CA -0.595 44.520 45.100 0.025 0.000 1.004 441 G HN 0.782 nan 8.290 nan 0.000 0.559 442 S N -1.386 114.347 115.700 0.055 0.000 2.535 442 S HA 0.662 5.130 4.470 -0.002 0.000 0.272 442 S C -1.348 173.305 174.600 0.089 0.000 1.149 442 S CA -0.698 57.548 58.200 0.076 0.000 0.888 442 S CB 1.461 64.686 63.200 0.042 0.000 1.110 442 S HN 0.581 nan 8.310 nan 0.000 0.463 443 K N 2.056 122.542 120.400 0.144 0.000 2.508 443 K HA 0.568 4.887 4.320 -0.002 0.000 0.260 443 K C -2.823 173.867 176.600 0.149 0.000 0.949 443 K CA -2.011 54.374 56.287 0.164 0.000 0.834 443 K CB 1.249 33.907 32.500 0.263 0.000 1.365 443 K HN 0.390 nan 8.250 nan 0.000 0.437 444 P HA -0.041 nan 4.420 nan 0.000 0.264 444 P C -0.940 176.439 177.300 0.132 0.000 1.179 444 P CA -0.076 63.085 63.100 0.102 0.000 0.763 444 P CB 0.294 32.059 31.700 0.108 0.000 0.806 445 A N 3.026 125.842 122.820 -0.008 0.000 2.591 445 A HA 0.018 4.336 4.320 -0.002 0.000 0.244 445 A C 0.341 177.930 177.584 0.010 0.000 1.031 445 A CA 0.422 52.324 52.037 -0.226 0.000 0.767 445 A CB -0.873 17.904 19.000 -0.372 0.000 0.942 445 A HN 0.737 nan 8.150 nan 0.000 0.514 446 Y N 0.700 121.022 120.300 0.037 0.000 2.471 446 Y HA 0.510 5.058 4.550 -0.003 0.000 0.249 446 Y C 0.609 176.727 175.900 0.363 0.000 1.116 446 Y CA -0.104 58.182 58.100 0.309 0.000 1.240 446 Y CB -0.206 38.431 38.460 0.295 0.000 1.251 446 Y HN 0.535 nan 8.280 nan 0.000 0.527 447 S N 0.881 116.442 115.700 -0.232 0.000 2.605 447 S HA 0.712 5.181 4.470 -0.002 0.000 0.308 447 S C -1.584 172.845 174.600 -0.286 0.000 1.113 447 S CA -0.415 57.796 58.200 0.019 0.000 1.049 447 S CB 0.168 63.448 63.200 0.134 0.000 1.001 447 S HN 0.181 nan 8.310 nan 0.000 0.480 448 F N 3.474 123.582 119.950 0.263 0.000 2.540 448 F HA 0.396 4.922 4.527 -0.002 0.000 0.317 448 F C 0.381 176.365 175.800 0.307 0.000 1.104 448 F CA -0.857 57.281 58.000 0.230 0.000 0.913 448 F CB 1.646 40.753 39.000 0.178 0.000 1.170 448 F HN 0.620 nan 8.300 nan 0.000 0.450 449 H N 3.111 122.356 119.070 0.290 0.000 2.562 449 H HA 0.603 5.157 4.556 -0.003 0.000 0.314 449 H C -1.357 173.990 175.328 0.031 0.000 1.079 449 H CA -0.355 55.703 56.048 0.017 0.000 1.349 449 H CB 1.326 31.064 29.762 -0.039 0.000 1.432 449 H HN 0.433 nan 8.280 nan 0.000 0.479 450 V N 5.724 125.343 119.914 -0.491 0.000 2.417 450 V HA 0.187 4.305 4.120 -0.002 0.000 0.291 450 V C 0.393 176.221 176.094 -0.443 0.000 1.024 450 V CA -0.747 61.368 62.300 -0.308 0.000 0.861 450 V CB 1.629 33.378 31.823 -0.123 0.000 0.985 450 V HN 0.821 nan 8.190 nan 0.000 0.436 451 T N 2.710 117.114 114.554 -0.251 0.000 2.897 451 T HA 0.493 4.841 4.350 -0.002 0.000 0.278 451 T C 1.557 176.207 174.700 -0.084 0.000 0.981 451 T CA 0.225 62.233 62.100 -0.153 0.000 0.973 451 T CB 1.674 70.509 68.868 -0.055 0.000 1.092 451 T HN 0.813 nan 8.240 nan 0.000 0.543 452 A N 1.081 123.872 122.820 -0.048 0.000 1.927 452 A HA -0.220 4.099 4.320 -0.002 0.000 0.220 452 A C 1.848 179.411 177.584 -0.034 0.000 1.185 452 A CA 2.270 54.286 52.037 -0.035 0.000 0.639 452 A CB -1.040 17.947 19.000 -0.022 0.000 0.820 452 A HN 0.869 nan 8.150 nan 0.000 0.451 453 D N -1.161 119.222 120.400 -0.028 0.000 2.191 453 D HA -0.031 4.607 4.640 -0.002 0.000 0.195 453 D C 1.623 177.906 176.300 -0.028 0.000 1.003 453 D CA 1.948 55.934 54.000 -0.023 0.000 0.867 453 D CB -0.667 40.124 40.800 -0.014 0.000 0.926 453 D HN 0.945 nan 8.370 nan 0.000 0.450 454 G N -0.281 108.497 108.800 -0.037 0.000 2.195 454 G HA2 -0.318 3.640 3.960 -0.002 0.000 0.246 454 G HA3 -0.318 3.640 3.960 -0.002 0.000 0.246 454 G C 0.272 175.151 174.900 -0.034 0.000 0.984 454 G CA 0.314 45.391 45.100 -0.038 0.000 0.633 454 G HN 0.533 nan 8.290 nan 0.000 0.525 455 Q N 1.545 121.330 119.800 -0.026 0.000 2.264 455 Q HA 0.300 4.638 4.340 -0.002 0.000 0.296 455 Q C 0.076 176.072 176.000 -0.006 0.000 1.103 455 Q CA 0.613 56.410 55.803 -0.010 0.000 0.967 455 Q CB -0.037 28.702 28.738 0.003 0.000 1.090 455 Q HN 0.578 nan 8.270 nan 0.000 0.379 456 M N 4.048 123.657 119.600 0.015 0.000 2.268 456 M HA 0.326 4.805 4.480 -0.002 0.000 0.344 456 M C -0.377 176.028 176.300 0.176 0.000 1.106 456 M CA -0.542 54.803 55.300 0.076 0.000 1.010 456 M CB 1.945 34.542 32.600 -0.005 0.000 1.649 456 M HN 0.449 nan 8.290 nan 0.000 0.443 457 Q N 3.985 123.942 119.800 0.261 0.000 2.337 457 Q HA 0.513 4.852 4.340 -0.002 0.000 0.270 457 Q C -2.508 173.634 176.000 0.237 0.000 1.043 457 Q CA -1.825 54.121 55.803 0.239 0.000 0.794 457 Q CB 2.378 31.205 28.738 0.149 0.000 1.281 457 Q HN 0.354 nan 8.270 nan 0.000 0.446 458 P HA 0.008 nan 4.420 nan 0.000 0.268 458 P C -0.105 177.032 177.300 -0.271 0.000 1.204 458 P CA -0.082 62.770 63.100 -0.413 0.000 0.768 458 P CB 0.587 32.025 31.700 -0.437 0.000 0.842 459 V N 6.206 125.933 119.914 -0.312 0.000 2.529 459 V HA 0.091 4.209 4.120 -0.002 0.000 0.292 459 V C -1.527 174.288 176.094 -0.465 0.000 1.028 459 V CA -0.895 61.280 62.300 -0.208 0.000 1.074 459 V CB -0.039 31.799 31.823 0.025 0.000 0.958 459 V HN 0.587 nan 8.190 nan 0.000 0.481 460 P HA 0.332 nan 4.420 nan 0.000 0.288 460 P C -0.576 176.573 177.300 -0.252 0.000 1.363 460 P CA -0.251 62.657 63.100 -0.319 0.000 0.837 460 P CB 0.147 31.737 31.700 -0.184 0.000 0.981 461 F N 5.216 124.997 119.950 -0.282 0.000 2.484 461 F HA 0.205 4.730 4.527 -0.002 0.000 0.360 461 F C -0.635 174.991 175.800 -0.290 0.000 1.101 461 F CA -1.863 55.907 58.000 -0.384 0.000 1.251 461 F CB 0.360 39.221 39.000 -0.231 0.000 1.132 461 F HN 0.244 nan 8.300 nan 0.000 0.570 462 P HA 0.181 nan 4.420 nan 0.000 0.277 462 P C -2.385 174.915 177.300 0.000 0.000 1.271 462 P CA -1.363 61.695 63.100 -0.070 0.000 0.795 462 P CB 0.319 31.968 31.700 -0.085 0.000 1.101 463 P HA -0.107 nan 4.420 nan 0.000 0.220 463 P C 0.594 177.913 177.300 0.032 0.000 1.148 463 P CA 1.396 64.509 63.100 0.023 0.000 0.803 463 P CB -0.164 31.547 31.700 0.018 0.000 0.782 464 D N -1.463 118.963 120.400 0.043 0.000 2.395 464 D HA 0.168 4.807 4.640 -0.002 0.000 0.226 464 D C 1.351 177.691 176.300 0.066 0.000 1.146 464 D CA -0.224 53.806 54.000 0.051 0.000 0.830 464 D CB -0.558 40.278 40.800 0.059 0.000 0.958 464 D HN 0.020 nan 8.370 nan 0.000 0.501 465 A N 0.418 123.279 122.820 0.068 0.000 1.933 465 A HA 0.009 4.328 4.320 -0.002 0.000 0.218 465 A C 2.015 179.571 177.584 -0.046 0.000 1.175 465 A CA 0.897 52.976 52.037 0.071 0.000 0.628 465 A CB -0.299 18.677 19.000 -0.039 0.000 0.814 465 A HN 0.354 nan 8.150 nan 0.000 0.444 466 L N -1.293 119.905 121.223 -0.042 0.000 2.966 466 L HA 0.357 4.696 4.340 -0.002 0.000 0.262 466 L C -0.789 176.051 176.870 -0.049 0.000 1.165 466 L CA -0.172 54.626 54.840 -0.070 0.000 0.978 466 L CB 0.825 42.855 42.059 -0.048 0.000 1.337 466 L HN 0.138 nan 8.230 nan 0.000 0.563 467 I N 0.213 120.771 120.570 -0.020 0.000 2.656 467 I HA 0.733 4.902 4.170 -0.002 0.000 0.292 467 I C -0.040 176.084 176.117 0.012 0.000 1.144 467 I CA -0.474 60.824 61.300 -0.004 0.000 1.038 467 I CB 1.543 39.547 38.000 0.007 0.000 1.244 467 I HN 0.021 nan 8.210 nan 0.000 0.420 468 G N 6.142 114.955 108.800 0.021 0.000 2.358 468 G HA2 0.322 4.280 3.960 -0.002 0.000 0.303 468 G HA3 0.322 4.280 3.960 -0.002 0.000 0.303 468 G C -3.403 171.524 174.900 0.045 0.000 1.537 468 G CA -0.818 44.302 45.100 0.034 0.000 0.928 468 G HN 0.281 nan 8.290 nan 0.000 0.656 469 P HA 0.353 nan 4.420 nan 0.000 0.260 469 P C 1.110 178.427 177.300 0.028 0.000 1.185 469 P CA 2.059 65.173 63.100 0.024 0.000 0.763 469 P CB 0.789 32.498 31.700 0.016 0.000 0.776 470 G N 2.865 111.654 108.800 -0.018 0.000 2.159 470 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.256 470 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.256 470 G C 0.044 175.083 174.900 0.232 0.000 0.977 470 G CA -0.533 44.558 45.100 -0.015 0.000 0.652 470 G HN 0.460 nan 8.290 nan 0.000 0.531 471 I N 1.691 122.359 120.570 0.163 0.000 2.315 471 I HA 0.357 4.526 4.170 -0.002 0.000 0.291 471 I C -1.855 174.226 176.117 -0.061 0.000 1.006 471 I CA -3.515 57.770 61.300 -0.025 0.000 1.265 471 I CB 0.716 38.690 38.000 -0.044 0.000 1.387 471 I HN -0.169 nan 8.210 nan 0.000 0.475 472 P HA 0.179 nan 4.420 nan 0.000 0.267 472 P C 0.511 177.630 177.300 -0.303 0.000 1.201 472 P CA 0.049 62.794 63.100 -0.592 0.000 0.775 472 P CB 0.832 32.072 31.700 -0.768 0.000 0.854 473 R N 0.342 120.686 120.500 -0.260 0.000 2.221 473 R HA 0.165 4.504 4.340 -0.002 0.000 0.195 473 R C 0.300 176.527 176.300 -0.121 0.000 0.956 473 R CA 0.341 56.367 56.100 -0.124 0.000 1.064 473 R CB 0.119 30.394 30.300 -0.042 0.000 1.049 473 R HN 0.613 nan 8.270 nan 0.000 0.534 474 H N -1.019 117.801 119.070 -0.417 0.000 3.094 474 H HA 0.479 5.034 4.556 -0.003 0.000 0.346 474 H C -1.968 172.873 175.328 -0.811 0.000 1.238 474 H CA -0.616 55.084 56.048 -0.579 0.000 1.209 474 H CB 1.727 31.177 29.762 -0.519 0.000 1.911 474 H HN 0.087 nan 8.280 nan 0.000 0.540 475 A N 4.468 126.347 122.820 -1.568 0.000 2.267 475 A HA 0.517 4.835 4.320 -0.002 0.000 0.315 475 A C -0.489 176.536 177.584 -0.932 0.000 1.297 475 A CA -0.702 50.614 52.037 -1.201 0.000 0.865 475 A CB 0.371 18.426 19.000 -1.575 0.000 1.165 475 A HN 0.703 nan 8.150 nan 0.000 0.513 476 R N 3.002 123.202 120.500 -0.500 0.000 2.207 476 R HA 0.283 4.622 4.340 -0.002 0.000 0.334 476 R C -0.501 175.710 176.300 -0.149 0.000 1.013 476 R CA -0.267 55.655 56.100 -0.296 0.000 0.858 476 R CB 0.441 30.642 30.300 -0.165 0.000 1.094 476 R HN 0.815 nan 8.270 nan 0.000 0.457 477 Q N 4.848 124.521 119.800 -0.211 0.000 2.244 477 Q HA 0.039 4.378 4.340 -0.002 0.000 0.278 477 Q C 0.817 176.701 176.000 -0.193 0.000 1.093 477 Q CA 0.258 55.835 55.803 -0.376 0.000 0.916 477 Q CB 0.697 29.180 28.738 -0.425 0.000 1.159 477 Q HN 0.749 nan 8.270 nan 0.000 0.384 478 I N -0.965 119.508 120.570 -0.162 0.000 4.032 478 I HA 0.240 4.408 4.170 -0.002 0.000 0.313 478 I C -0.040 176.030 176.117 -0.078 0.000 1.272 478 I CA -0.044 61.217 61.300 -0.065 0.000 1.307 478 I CB 0.605 38.617 38.000 0.020 0.000 1.155 478 I HN 0.268 nan 8.210 nan 0.000 0.431 479 N N 1.128 119.745 118.700 -0.138 0.000 2.264 479 N HA 0.378 5.117 4.740 -0.002 0.000 0.288 479 N C -1.285 174.101 175.510 -0.206 0.000 1.094 479 N CA -0.284 52.682 53.050 -0.140 0.000 0.817 479 N CB 2.615 41.015 38.487 -0.146 0.000 1.604 479 N HN -0.055 nan 8.380 nan 0.000 0.473 480 T N 1.724 116.165 114.554 -0.187 0.000 2.779 480 T HA 0.478 4.827 4.350 -0.002 0.000 0.280 480 T C 0.114 174.636 174.700 -0.297 0.000 0.987 480 T CA -0.466 61.502 62.100 -0.220 0.000 0.966 480 T CB 0.834 69.612 68.868 -0.151 0.000 0.933 480 T HN 0.180 nan 8.240 nan 0.000 0.442 481 L N 4.142 125.078 121.223 -0.479 0.000 2.283 481 L HA 0.433 4.771 4.340 -0.002 0.000 0.281 481 L C 0.231 176.749 176.870 -0.587 0.000 1.033 481 L CA -0.681 53.568 54.840 -0.984 0.000 0.848 481 L CB 0.242 41.305 42.059 -1.659 0.000 1.226 481 L HN 0.612 nan 8.230 nan 0.000 0.429 482 N N 1.224 119.796 118.700 -0.213 0.000 3.050 482 N HA 0.016 4.755 4.740 -0.002 0.000 0.289 482 N C 1.039 176.726 175.510 0.296 0.000 1.209 482 N CA -0.136 52.955 53.050 0.068 0.000 1.154 482 N CB 0.194 38.736 38.487 0.093 0.000 1.444 482 N HN 0.493 nan 8.380 nan 0.000 0.529 483 H N 1.484 120.686 119.070 0.219 0.000 2.319 483 H HA -0.069 4.486 4.556 -0.002 0.000 0.299 483 H C 1.733 177.170 175.328 0.183 0.000 1.092 483 H CA 2.229 58.479 56.048 0.337 0.000 1.302 483 H CB 0.216 30.135 29.762 0.262 0.000 1.373 483 H HN 0.599 nan 8.280 nan 0.000 0.497 484 G N -0.814 108.177 108.800 0.317 0.000 2.179 484 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.220 484 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.220 484 G C -0.127 174.898 174.900 0.208 0.000 0.990 484 G CA 0.402 45.626 45.100 0.207 0.000 0.646 484 G HN 0.570 nan 8.290 nan 0.000 0.517 485 E N -0.393 119.967 120.200 0.267 0.000 2.383 485 E HA 0.619 4.968 4.350 -0.002 0.000 0.275 485 E C 0.342 176.999 176.600 0.094 0.000 0.918 485 E CA -0.630 55.872 56.400 0.170 0.000 0.764 485 E CB 1.896 31.686 29.700 0.151 0.000 1.252 485 E HN 0.498 nan 8.360 nan 0.000 0.449 486 V N 2.666 122.668 119.914 0.147 0.000 2.625 486 V HA -0.012 4.107 4.120 -0.002 0.000 0.305 486 V C 0.038 176.131 176.094 -0.002 0.000 1.055 486 V CA 0.284 62.620 62.300 0.060 0.000 1.209 486 V CB 0.416 32.241 31.823 0.004 0.000 0.877 486 V HN 0.451 nan 8.190 nan 0.000 0.489 487 V N 6.103 125.982 119.914 -0.059 0.000 2.304 487 V HA 0.078 4.197 4.120 -0.002 0.000 0.262 487 V C 0.823 176.886 176.094 -0.051 0.000 1.061 487 V CA -0.231 62.014 62.300 -0.092 0.000 0.872 487 V CB 0.496 32.272 31.823 -0.078 0.000 1.077 487 V HN 1.155 nan 8.190 nan 0.000 0.480 488 C N 3.390 122.669 119.300 -0.035 0.000 2.594 488 C HA 0.573 5.031 4.460 -0.002 0.000 0.265 488 C C 1.262 176.253 174.990 0.002 0.000 1.351 488 C CA 0.303 59.298 59.018 -0.039 0.000 1.744 488 C CB -1.063 26.656 27.740 -0.036 0.000 1.890 488 C HN 0.880 nan 8.230 nan 0.000 0.551 489 A N 0.271 123.107 122.820 0.027 0.000 2.488 489 A HA 0.705 5.024 4.320 -0.002 0.000 0.298 489 A C -0.919 176.714 177.584 0.081 0.000 1.044 489 A CA -0.250 51.822 52.037 0.058 0.000 0.693 489 A CB 1.121 20.166 19.000 0.075 0.000 1.272 489 A HN 0.666 nan 8.150 nan 0.000 0.402 490 V N -1.149 118.823 119.914 0.098 0.000 2.925 490 V HA 0.990 5.108 4.120 -0.002 0.000 0.311 490 V C -0.557 175.631 176.094 0.158 0.000 1.104 490 V CA -0.235 62.145 62.300 0.133 0.000 0.954 490 V CB 1.397 33.284 31.823 0.107 0.000 1.022 490 V HN 1.316 nan 8.190 nan 0.000 0.427 491 T N 3.189 117.874 114.554 0.217 0.000 2.868 491 T HA 0.770 5.119 4.350 -0.002 0.000 0.306 491 T C -1.390 173.498 174.700 0.312 0.000 1.224 491 T CA -0.418 61.815 62.100 0.222 0.000 1.012 491 T CB 1.516 70.476 68.868 0.153 0.000 1.221 491 T HN 0.798 nan 8.240 nan 0.000 0.499 492 I N 2.644 123.370 120.570 0.260 0.000 2.545 492 I HA 0.428 4.597 4.170 -0.002 0.000 0.292 492 I C 0.614 176.874 176.117 0.238 0.000 1.040 492 I CA -1.000 60.449 61.300 0.247 0.000 1.068 492 I CB 2.319 40.423 38.000 0.174 0.000 1.251 492 I HN 0.718 nan 8.210 nan 0.000 0.424 493 S N 3.408 119.275 115.700 0.277 0.000 2.584 493 S HA 0.226 4.695 4.470 -0.002 0.000 0.270 493 S C -0.317 174.352 174.600 0.116 0.000 1.346 493 S CA -0.461 57.875 58.200 0.225 0.000 1.018 493 S CB 1.018 64.397 63.200 0.298 0.000 0.899 493 S HN 0.670 nan 8.310 nan 0.000 0.542 494 N N 1.931 120.680 118.700 0.082 0.000 2.442 494 N HA 0.508 5.247 4.740 -0.002 0.000 0.274 494 N C -2.737 172.799 175.510 0.043 0.000 1.002 494 N CA -1.784 51.288 53.050 0.037 0.000 0.910 494 N CB 0.982 39.469 38.487 0.000 0.000 1.244 494 N HN 0.531 nan 8.380 nan 0.000 0.492 495 P HA 0.161 nan 4.420 nan 0.000 0.272 495 P C -0.554 176.763 177.300 0.028 0.000 1.240 495 P CA -0.186 62.930 63.100 0.028 0.000 0.791 495 P CB 0.212 31.926 31.700 0.023 0.000 0.978 496 T N 1.947 116.514 114.554 0.022 0.000 2.799 496 T HA 0.164 4.512 4.350 -0.002 0.000 0.296 496 T C 0.939 175.582 174.700 -0.095 0.000 0.947 496 T CA 0.096 62.188 62.100 -0.013 0.000 1.141 496 T CB 0.798 69.676 68.868 0.017 0.000 0.891 496 T HN 0.547 nan 8.240 nan 0.000 0.533 497 R N 1.772 122.187 120.500 -0.142 0.000 3.643 497 R HA 0.074 4.413 4.340 -0.002 0.000 0.069 497 R C -0.512 175.537 176.300 -0.419 0.000 0.766 497 R CA -0.143 55.773 56.100 -0.306 0.000 2.179 497 R CB 0.476 30.569 30.300 -0.344 0.000 1.514 497 R HN 0.690 nan 8.270 nan 0.000 0.455 498 H N 0.234 119.272 119.070 -0.053 0.000 2.472 498 H HA 0.487 5.042 4.556 -0.002 0.000 0.338 498 H C -1.034 174.218 175.328 -0.127 0.000 1.133 498 H CA -0.672 55.295 56.048 -0.134 0.000 1.216 498 H CB 2.501 32.144 29.762 -0.199 0.000 1.497 498 H HN -0.149 nan 8.280 nan 0.000 0.500 499 V N 3.361 123.251 119.914 -0.039 0.000 2.581 499 V HA 0.220 4.338 4.120 -0.002 0.000 0.303 499 V C -0.964 175.066 176.094 -0.107 0.000 1.041 499 V CA -0.788 61.525 62.300 0.021 0.000 0.907 499 V CB 0.974 32.819 31.823 0.036 0.000 0.994 499 V HN 0.651 nan 8.190 nan 0.000 0.442 500 Y N 1.735 122.169 120.300 0.223 0.000 2.335 500 Y HA 0.577 5.126 4.550 -0.002 0.000 0.338 500 Y C 0.686 176.725 175.900 0.232 0.000 0.977 500 Y CA -0.837 57.386 58.100 0.205 0.000 1.114 500 Y CB 1.876 40.390 38.460 0.090 0.000 1.182 500 Y HN 0.678 nan 8.280 nan 0.000 0.463 501 T N -0.410 114.407 114.554 0.438 0.000 2.797 501 T HA 0.716 5.065 4.350 -0.002 0.000 0.279 501 T C 0.145 175.027 174.700 0.303 0.000 0.991 501 T CA -0.952 61.374 62.100 0.376 0.000 0.979 501 T CB 1.480 70.662 68.868 0.525 0.000 0.943 501 T HN 0.877 nan 8.240 nan 0.000 0.444 502 G N 1.173 110.052 108.800 0.130 0.000 2.347 502 G HA2 0.593 4.552 3.960 -0.002 0.000 0.314 502 G HA3 0.593 4.552 3.960 -0.002 0.000 0.314 502 G C 0.271 175.122 174.900 -0.082 0.000 1.126 502 G CA -0.474 44.667 45.100 0.068 0.000 0.929 502 G HN 1.044 nan 8.290 nan 0.000 0.441 503 G N 1.184 109.902 108.800 -0.136 0.000 3.410 503 G HA2 0.500 4.459 3.960 -0.002 0.000 0.189 503 G HA3 0.500 4.459 3.960 -0.002 0.000 0.189 503 G C -0.316 174.607 174.900 0.038 0.000 1.404 503 G CA -0.524 44.459 45.100 -0.194 0.000 0.898 503 G HN 0.654 nan 8.290 nan 0.000 0.650 504 K N -0.116 120.239 120.400 -0.076 0.000 2.449 504 K HA 0.500 4.819 4.320 -0.002 0.000 0.257 504 K C 0.479 176.996 176.600 -0.140 0.000 0.989 504 K CA 0.253 56.328 56.287 -0.354 0.000 0.916 504 K CB 0.548 32.590 32.500 -0.763 0.000 1.136 504 K HN 1.150 nan 8.250 nan 0.000 0.439 505 G N 2.338 111.092 108.800 -0.078 0.000 2.179 505 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.260 505 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.260 505 G C -0.279 174.639 174.900 0.029 0.000 0.977 505 G CA 0.086 45.176 45.100 -0.017 0.000 0.641 505 G HN 0.741 nan 8.290 nan 0.000 0.533 506 C N -0.065 119.273 119.300 0.062 0.000 3.006 506 C HA 0.613 5.071 4.460 -0.002 0.000 0.359 506 C C -0.351 174.715 174.990 0.126 0.000 1.103 506 C CA -0.327 58.727 59.018 0.060 0.000 1.286 506 C CB 1.298 29.082 27.740 0.074 0.000 1.694 506 C HN 0.736 nan 8.230 nan 0.000 0.511 507 V N 6.116 126.024 119.914 -0.009 0.000 2.398 507 V HA 0.479 4.598 4.120 -0.002 0.000 0.286 507 V C 0.040 176.111 176.094 -0.039 0.000 1.026 507 V CA -0.342 61.989 62.300 0.051 0.000 0.868 507 V CB 1.559 33.326 31.823 -0.093 0.000 0.982 507 V HN 0.827 nan 8.190 nan 0.000 0.443 508 K N 3.089 123.520 120.400 0.052 0.000 2.123 508 K HA 0.764 5.083 4.320 -0.002 0.000 0.259 508 K C -1.163 175.220 176.600 -0.360 0.000 0.960 508 K CA -0.659 55.445 56.287 -0.304 0.000 0.872 508 K CB 2.233 34.385 32.500 -0.579 0.000 1.079 508 K HN 0.457 nan 8.250 nan 0.000 0.440 509 V N 2.223 121.748 119.914 -0.648 0.000 2.448 509 V HA 0.422 4.541 4.120 -0.002 0.000 0.295 509 V C -1.286 174.414 176.094 -0.656 0.000 1.025 509 V CA -0.951 60.982 62.300 -0.611 0.000 0.859 509 V CB 0.738 32.245 31.823 -0.527 0.000 0.988 509 V HN 0.688 nan 8.190 nan 0.000 0.431 510 W N 1.644 122.801 121.300 -0.239 0.000 2.702 510 W HA 0.542 5.201 4.660 -0.002 0.000 0.331 510 W C -0.374 176.100 176.519 -0.075 0.000 1.049 510 W CA -0.602 56.668 57.345 -0.126 0.000 1.230 510 W CB 1.244 30.631 29.460 -0.123 0.000 1.408 510 W HN 0.431 nan 8.180 nan 0.000 0.492 511 D N 3.804 124.279 120.400 0.124 0.000 2.412 511 D HA 0.181 4.820 4.640 -0.002 0.000 0.224 511 D C 0.637 176.768 176.300 -0.281 0.000 1.093 511 D CA -0.309 53.642 54.000 -0.082 0.000 0.850 511 D CB 0.925 41.684 40.800 -0.068 0.000 1.046 511 D HN 0.553 nan 8.370 nan 0.000 0.507 512 I N 0.932 121.314 120.570 -0.313 0.000 3.793 512 I HA 0.106 4.274 4.170 -0.002 0.000 0.315 512 I C 0.662 176.514 176.117 -0.443 0.000 1.275 512 I CA -0.405 60.674 61.300 -0.369 0.000 1.214 512 I CB -0.068 37.754 38.000 -0.296 0.000 1.018 512 I HN 0.131 nan 8.210 nan 0.000 0.439 513 S N 2.846 118.276 115.700 -0.450 0.000 3.716 513 S HA 0.232 4.701 4.470 -0.002 0.000 0.254 513 S C -0.153 174.288 174.600 -0.265 0.000 1.209 513 S CA 0.030 58.050 58.200 -0.299 0.000 1.026 513 S CB -1.449 61.628 63.200 -0.205 0.000 1.625 513 S HN 0.888 nan 8.310 nan 0.000 0.500 514 H N -2.155 116.888 119.070 -0.046 0.000 4.147 514 H HA 0.166 4.720 4.556 -0.002 0.000 0.549 514 H C -3.722 171.592 175.328 -0.023 0.000 1.742 514 H CA -1.128 54.906 56.048 -0.022 0.000 1.830 514 H CB -1.486 28.267 29.762 -0.016 0.000 3.355 514 H HN 0.371 nan 8.280 nan 0.000 0.545 515 P HA 0.600 nan 4.420 nan 0.000 0.302 515 P C 1.054 178.454 177.300 0.166 0.000 1.301 515 P CA 1.219 64.397 63.100 0.130 0.000 0.745 515 P CB 0.411 32.153 31.700 0.069 0.000 1.331 516 G N -0.999 107.844 108.800 0.072 0.000 2.482 516 G HA2 -0.139 3.819 3.960 -0.002 0.000 0.214 516 G HA3 -0.139 3.819 3.960 -0.002 0.000 0.214 516 G C -0.872 174.056 174.900 0.046 0.000 1.271 516 G CA -0.347 44.780 45.100 0.045 0.000 0.944 516 G HN 0.671 nan 8.290 nan 0.000 0.568 517 N N 0.029 118.759 118.700 0.051 0.000 2.619 517 N HA 0.703 5.441 4.740 -0.002 0.000 0.294 517 N C -0.470 175.127 175.510 0.145 0.000 1.279 517 N CA -1.038 52.049 53.050 0.062 0.000 0.867 517 N CB 1.484 39.986 38.487 0.025 0.000 1.329 517 N HN 0.559 nan 8.380 nan 0.000 0.557 518 K N 0.334 120.862 120.400 0.213 0.000 2.378 518 K HA 0.688 5.006 4.320 -0.002 0.000 0.244 518 K C -0.468 176.311 176.600 0.298 0.000 1.039 518 K CA -0.592 55.899 56.287 0.339 0.000 0.863 518 K CB 1.750 34.654 32.500 0.674 0.000 1.326 518 K HN 0.633 nan 8.250 nan 0.000 0.460 519 S N -0.472 115.329 115.700 0.168 0.000 4.095 519 S HA -0.092 4.376 4.470 -0.002 0.000 0.637 519 S C -2.797 171.606 174.600 -0.328 0.000 1.451 519 S CA -0.478 57.721 58.200 -0.000 0.000 1.682 519 S CB -1.489 61.786 63.200 0.125 0.000 0.328 519 S HN 0.730 nan 8.310 nan 0.000 1.698 520 P HA 0.205 nan 4.420 nan 0.000 0.272 520 P C 1.051 178.083 177.300 -0.447 0.000 1.254 520 P CA 0.507 62.988 63.100 -1.032 0.000 0.795 520 P CB -0.001 30.872 31.700 -1.379 0.000 1.022 521 V N -3.309 116.399 119.914 -0.344 0.000 3.235 521 V HA 0.155 4.273 4.120 -0.002 0.000 0.259 521 V C 0.908 176.866 176.094 -0.228 0.000 1.133 521 V CA 1.100 63.283 62.300 -0.195 0.000 1.128 521 V CB -0.316 31.456 31.823 -0.085 0.000 0.757 521 V HN 0.658 nan 8.190 nan 0.000 0.469 522 S N -0.441 115.063 115.700 -0.326 0.000 2.643 522 S HA 0.618 5.087 4.470 -0.002 0.000 0.270 522 S C -1.733 172.661 174.600 -0.343 0.000 1.166 522 S CA -0.295 57.739 58.200 -0.277 0.000 0.815 522 S CB 1.973 65.042 63.200 -0.219 0.000 1.139 522 S HN 0.889 nan 8.310 nan 0.000 0.472 523 Q N 1.633 121.269 119.800 -0.273 0.000 2.472 523 Q HA 0.597 4.936 4.340 -0.002 0.000 0.281 523 Q C -2.039 173.791 176.000 -0.284 0.000 0.997 523 Q CA -1.004 54.622 55.803 -0.295 0.000 0.828 523 Q CB 1.187 29.753 28.738 -0.286 0.000 1.443 523 Q HN 0.601 nan 8.270 nan 0.000 0.390 524 L N 2.527 123.512 121.223 -0.397 0.000 2.318 524 L HA 0.486 4.824 4.340 -0.002 0.000 0.277 524 L C -1.029 175.618 176.870 -0.371 0.000 1.008 524 L CA -0.931 53.475 54.840 -0.722 0.000 0.846 524 L CB 1.384 42.546 42.059 -1.494 0.000 1.220 524 L HN 0.620 nan 8.230 nan 0.000 0.423 525 D N 2.285 122.652 120.400 -0.054 0.000 2.295 525 D HA 0.223 4.862 4.640 -0.002 0.000 0.248 525 D C -0.141 176.296 176.300 0.228 0.000 1.154 525 D CA -0.175 53.865 54.000 0.067 0.000 0.857 525 D CB 1.862 42.699 40.800 0.062 0.000 1.117 525 D HN 0.404 nan 8.370 nan 0.000 0.468 526 C N 2.099 121.498 119.300 0.164 0.000 2.520 526 C HA 0.191 4.650 4.460 -0.002 0.000 0.376 526 C C 2.581 177.639 174.990 0.112 0.000 1.268 526 C CA -0.780 58.354 59.018 0.193 0.000 2.414 526 C CB 0.200 28.023 27.740 0.138 0.000 2.521 526 C HN 0.606 nan 8.230 nan 0.000 0.618 527 L N 1.237 122.513 121.223 0.088 0.000 1.989 527 L HA -0.088 4.250 4.340 -0.002 0.000 0.211 527 L C 1.128 178.015 176.870 0.028 0.000 1.071 527 L CA 1.468 56.334 54.840 0.043 0.000 0.749 527 L CB -0.738 41.333 42.059 0.020 0.000 0.890 527 L HN 0.684 nan 8.230 nan 0.000 0.431 528 N N 0.680 119.395 118.700 0.025 0.000 2.462 528 N HA 0.071 4.809 4.740 -0.002 0.000 0.242 528 N C 0.887 176.396 175.510 -0.002 0.000 1.010 528 N CA -0.232 52.824 53.050 0.010 0.000 0.939 528 N CB 1.078 39.569 38.487 0.008 0.000 1.127 528 N HN 0.215 nan 8.380 nan 0.000 0.509 529 R N 1.761 122.255 120.500 -0.010 0.000 2.339 529 R HA 0.076 4.415 4.340 -0.002 0.000 0.199 529 R C -0.266 175.991 176.300 -0.072 0.000 1.018 529 R CA 0.768 56.851 56.100 -0.029 0.000 1.036 529 R CB 0.228 30.517 30.300 -0.017 0.000 0.899 529 R HN 0.303 nan 8.270 nan 0.000 0.473 530 D N 0.338 120.697 120.400 -0.068 0.000 2.360 530 D HA 0.071 4.710 4.640 -0.002 0.000 0.210 530 D C -0.476 175.737 176.300 -0.145 0.000 1.047 530 D CA 0.132 54.070 54.000 -0.104 0.000 0.854 530 D CB 0.281 41.052 40.800 -0.048 0.000 0.936 530 D HN 0.197 nan 8.370 nan 0.000 0.514 531 N N 0.755 119.395 118.700 -0.100 0.000 2.434 531 N HA 0.091 4.829 4.740 -0.002 0.000 0.272 531 N C -0.516 174.946 175.510 -0.081 0.000 1.040 531 N CA -0.225 52.795 53.050 -0.049 0.000 0.956 531 N CB 0.657 39.155 38.487 0.019 0.000 1.108 531 N HN -0.014 nan 8.380 nan 0.000 0.481 532 Y N 1.247 121.573 120.300 0.043 0.000 2.425 532 Y HA 0.147 4.696 4.550 -0.002 0.000 0.331 532 Y C 0.969 176.897 175.900 0.046 0.000 1.157 532 Y CA -0.013 58.108 58.100 0.035 0.000 1.372 532 Y CB 0.448 38.922 38.460 0.023 0.000 1.253 532 Y HN 0.358 nan 8.280 nan 0.000 0.536 533 I N 4.542 125.235 120.570 0.205 0.000 2.474 533 I HA 0.129 4.298 4.170 -0.002 0.000 0.287 533 I C 1.010 177.218 176.117 0.151 0.000 1.048 533 I CA 0.176 61.565 61.300 0.148 0.000 1.383 533 I CB 0.755 38.818 38.000 0.105 0.000 1.412 533 I HN 0.574 nan 8.210 nan 0.000 0.531 534 R N 2.445 123.027 120.500 0.136 0.000 2.344 534 R HA 0.348 4.686 4.340 -0.002 0.000 0.209 534 R C -0.075 176.288 176.300 0.105 0.000 0.886 534 R CA 0.114 56.291 56.100 0.127 0.000 1.040 534 R CB 0.532 30.951 30.300 0.198 0.000 1.114 534 R HN 0.592 nan 8.270 nan 0.000 0.547 535 S N -0.051 115.709 115.700 0.101 0.000 2.542 535 S HA 0.464 4.933 4.470 -0.002 0.000 0.276 535 S C -1.496 173.152 174.600 0.080 0.000 1.148 535 S CA -0.693 57.562 58.200 0.092 0.000 0.886 535 S CB 1.003 64.263 63.200 0.100 0.000 1.109 535 S HN 0.314 nan 8.310 nan 0.000 0.458 536 C N 3.340 122.685 119.300 0.074 0.000 2.686 536 C HA 0.906 5.364 4.460 -0.002 0.000 0.318 536 C C -1.410 173.600 174.990 0.034 0.000 1.160 536 C CA -1.011 58.036 59.018 0.048 0.000 1.396 536 C CB 1.251 29.013 27.740 0.036 0.000 1.924 536 C HN 0.741 nan 8.230 nan 0.000 0.471 537 K N 2.730 123.136 120.400 0.010 0.000 2.468 537 K HA 0.627 4.946 4.320 -0.002 0.000 0.252 537 K C -1.172 175.402 176.600 -0.042 0.000 0.932 537 K CA -0.403 55.890 56.287 0.011 0.000 0.794 537 K CB 2.451 34.984 32.500 0.055 0.000 1.241 537 K HN 0.826 nan 8.250 nan 0.000 0.428 538 L N 2.880 124.066 121.223 -0.061 0.000 2.350 538 L HA 0.410 4.748 4.340 -0.002 0.000 0.275 538 L C 0.416 177.282 176.870 -0.007 0.000 1.099 538 L CA -0.853 53.938 54.840 -0.080 0.000 0.808 538 L CB 0.548 42.546 42.059 -0.102 0.000 1.149 538 L HN 0.296 nan 8.230 nan 0.000 0.442 539 L N 3.574 124.794 121.223 -0.004 0.000 2.439 539 L HA 0.138 4.477 4.340 -0.002 0.000 0.269 539 L C -1.241 175.644 176.870 0.026 0.000 1.179 539 L CA -1.533 53.320 54.840 0.021 0.000 0.828 539 L CB 0.315 42.387 42.059 0.022 0.000 1.106 539 L HN 0.422 nan 8.230 nan 0.000 0.467 540 P HA -0.240 nan 4.420 nan 0.000 0.219 540 P C 0.498 177.817 177.300 0.033 0.000 1.153 540 P CA 1.626 64.748 63.100 0.035 0.000 0.865 540 P CB -0.032 31.689 31.700 0.036 0.000 0.788 541 D N -2.716 117.703 120.400 0.031 0.000 2.323 541 D HA 0.163 4.802 4.640 -0.002 0.000 0.239 541 D C 1.289 177.614 176.300 0.042 0.000 1.129 541 D CA 0.322 54.342 54.000 0.034 0.000 0.865 541 D CB -1.164 39.654 40.800 0.030 0.000 0.913 541 D HN 0.099 nan 8.370 nan 0.000 0.517 542 G N -0.148 108.676 108.800 0.040 0.000 2.320 542 G HA2 -0.414 3.545 3.960 -0.002 0.000 0.291 542 G HA3 -0.414 3.545 3.960 -0.002 0.000 0.291 542 G C 0.934 175.863 174.900 0.048 0.000 0.994 542 G CA 0.773 45.903 45.100 0.050 0.000 0.760 542 G HN 0.548 nan 8.290 nan 0.000 0.514 543 C N -0.394 118.927 119.300 0.035 0.000 2.926 543 C HA 0.446 4.904 4.460 -0.002 0.000 0.272 543 C C 1.196 176.205 174.990 0.032 0.000 1.249 543 C CA 0.544 59.586 59.018 0.039 0.000 1.691 543 C CB -0.461 27.302 27.740 0.039 0.000 1.983 543 C HN 0.501 nan 8.230 nan 0.000 0.615 544 T N 1.423 115.984 114.554 0.012 0.000 2.879 544 T HA 0.554 4.902 4.350 -0.002 0.000 0.290 544 T C -1.140 173.546 174.700 -0.023 0.000 0.993 544 T CA -0.128 61.983 62.100 0.018 0.000 0.975 544 T CB 1.971 70.853 68.868 0.024 0.000 0.981 544 T HN 0.001 nan 8.240 nan 0.000 0.439 545 L N 4.169 125.394 121.223 0.003 0.000 2.341 545 L HA 0.704 5.043 4.340 -0.002 0.000 0.278 545 L C -1.260 175.648 176.870 0.062 0.000 1.005 545 L CA -0.637 54.172 54.840 -0.052 0.000 0.818 545 L CB 1.074 43.027 42.059 -0.177 0.000 1.259 545 L HN 0.634 nan 8.230 nan 0.000 0.418 546 I N 5.310 125.895 120.570 0.026 0.000 2.336 546 I HA 0.489 4.657 4.170 -0.002 0.000 0.292 546 I C -0.817 175.336 176.117 0.061 0.000 0.991 546 I CA -0.749 60.580 61.300 0.048 0.000 1.227 546 I CB 1.693 39.697 38.000 0.008 0.000 1.366 546 I HN 0.216 nan 8.210 nan 0.000 0.466 547 V N 4.982 124.959 119.914 0.104 0.000 2.487 547 V HA 0.765 4.884 4.120 -0.002 0.000 0.298 547 V C 0.309 176.447 176.094 0.073 0.000 1.028 547 V CA -0.457 61.905 62.300 0.104 0.000 0.860 547 V CB 1.616 33.540 31.823 0.169 0.000 0.991 547 V HN 0.908 nan 8.190 nan 0.000 0.427 548 G N 1.723 110.562 108.800 0.064 0.000 2.519 548 G HA2 0.880 4.838 3.960 -0.002 0.000 0.307 548 G HA3 0.880 4.838 3.960 -0.002 0.000 0.307 548 G C -0.248 174.699 174.900 0.078 0.000 1.266 548 G CA -0.052 45.079 45.100 0.052 0.000 0.970 548 G HN 1.189 nan 8.290 nan 0.000 0.481 549 G N -0.609 108.234 108.800 0.071 0.000 2.474 549 G HA2 0.364 4.322 3.960 -0.002 0.000 0.234 549 G HA3 0.364 4.322 3.960 -0.002 0.000 0.234 549 G C -0.741 174.213 174.900 0.089 0.000 1.204 549 G CA -0.624 44.541 45.100 0.107 0.000 0.939 549 G HN 0.453 nan 8.290 nan 0.000 0.491 550 E N 1.274 121.553 120.200 0.132 0.000 2.676 550 E HA 0.474 4.823 4.350 -0.002 0.000 0.318 550 E C 0.207 176.850 176.600 0.072 0.000 1.514 550 E CA 0.515 56.989 56.400 0.123 0.000 1.667 550 E CB 0.153 29.962 29.700 0.182 0.000 1.336 550 E HN 0.854 nan 8.360 nan 0.000 0.492 551 A N 0.334 123.177 122.820 0.039 0.000 2.608 551 A HA 0.338 4.657 4.320 -0.002 0.000 0.292 551 A C 0.766 178.354 177.584 0.006 0.000 1.066 551 A CA -0.436 51.617 52.037 0.025 0.000 0.676 551 A CB 0.936 19.954 19.000 0.030 0.000 1.277 551 A HN 0.178 nan 8.150 nan 0.000 0.413 552 S N -0.430 115.273 115.700 0.006 0.000 2.481 552 S HA 0.091 4.560 4.470 -0.002 0.000 0.231 552 S C 0.857 175.456 174.600 -0.002 0.000 0.996 552 S CA 1.400 59.604 58.200 0.006 0.000 0.942 552 S CB -0.217 62.990 63.200 0.013 0.000 0.768 552 S HN 1.177 nan 8.310 nan 0.000 0.520 553 T N 1.778 116.319 114.554 -0.022 0.000 2.824 553 T HA 0.591 4.939 4.350 -0.002 0.000 0.280 553 T C -0.655 173.991 174.700 -0.089 0.000 0.995 553 T CA -0.867 61.194 62.100 -0.066 0.000 1.009 553 T CB 0.511 69.339 68.868 -0.066 0.000 0.955 553 T HN 0.269 nan 8.240 nan 0.000 0.452 554 L N 3.970 125.081 121.223 -0.188 0.000 2.276 554 L HA 0.439 4.777 4.340 -0.002 0.000 0.286 554 L C 0.373 177.130 176.870 -0.188 0.000 1.061 554 L CA -0.636 54.087 54.840 -0.196 0.000 0.807 554 L CB 1.575 43.418 42.059 -0.360 0.000 1.177 554 L HN 0.587 nan 8.230 nan 0.000 0.429 555 S N 4.359 120.019 115.700 -0.066 0.000 2.429 555 S HA 0.551 5.019 4.470 -0.002 0.000 0.302 555 S C -0.144 174.436 174.600 -0.033 0.000 1.115 555 S CA -0.479 57.674 58.200 -0.077 0.000 1.095 555 S CB 0.916 64.169 63.200 0.088 0.000 0.987 555 S HN 0.337 nan 8.310 nan 0.000 0.474 556 I N 2.993 123.457 120.570 -0.175 0.000 2.315 556 I HA 0.333 4.502 4.170 -0.002 0.000 0.291 556 I C -0.948 175.075 176.117 -0.156 0.000 1.006 556 I CA -0.408 60.838 61.300 -0.090 0.000 1.265 556 I CB 0.825 38.757 38.000 -0.115 0.000 1.387 556 I HN 0.570 nan 8.210 nan 0.000 0.475 557 W N 5.002 126.264 121.300 -0.062 0.000 2.475 557 W HA 0.287 4.946 4.660 -0.002 0.000 0.317 557 W C -0.025 176.468 176.519 -0.042 0.000 1.046 557 W CA -0.426 56.891 57.345 -0.047 0.000 1.215 557 W CB 1.068 30.504 29.460 -0.039 0.000 1.335 557 W HN 0.333 nan 8.180 nan 0.000 0.471 558 D N 3.215 123.706 120.400 0.151 0.000 2.317 558 D HA 0.117 4.756 4.640 -0.002 0.000 0.252 558 D C 0.776 177.154 176.300 0.131 0.000 1.174 558 D CA 0.181 54.240 54.000 0.099 0.000 0.866 558 D CB 1.240 42.064 40.800 0.040 0.000 1.127 558 D HN 0.390 nan 8.370 nan 0.000 0.467 559 L N 2.801 124.081 121.223 0.094 0.000 2.095 559 L HA 0.011 4.350 4.340 -0.002 0.000 0.204 559 L C 1.705 178.606 176.870 0.052 0.000 1.080 559 L CA 1.245 56.133 54.840 0.080 0.000 0.759 559 L CB -0.214 41.884 42.059 0.065 0.000 0.914 559 L HN 0.527 nan 8.230 nan 0.000 0.439 560 A N -1.562 121.284 122.820 0.043 0.000 1.852 560 A HA 0.588 4.907 4.320 -0.002 0.000 0.205 560 A C 0.854 178.460 177.584 0.036 0.000 1.757 560 A CA 0.650 52.712 52.037 0.042 0.000 1.088 560 A CB 0.252 19.276 19.000 0.040 0.000 1.079 560 A HN 0.319 nan 8.150 nan 0.000 0.524 561 A N -0.529 122.309 122.820 0.030 0.000 2.451 561 A HA 0.117 4.435 4.320 -0.002 0.000 0.273 561 A C -0.754 176.843 177.584 0.022 0.000 1.384 561 A CA 0.313 52.365 52.037 0.026 0.000 0.719 561 A CB -2.475 16.542 19.000 0.029 0.000 1.146 561 A HN 0.337 nan 8.150 nan 0.000 0.353 562 P HA -0.328 nan 4.420 nan 0.000 0.256 562 P C 0.928 178.221 177.300 -0.011 0.000 0.769 562 P CA 3.058 66.161 63.100 0.004 0.000 1.071 562 P CB -0.152 31.551 31.700 0.004 0.000 0.817 563 T N -3.399 111.147 114.554 -0.013 0.000 4.214 563 T HA -0.052 4.296 4.350 -0.002 0.000 0.355 563 T C -2.727 172.001 174.700 0.046 0.000 0.756 563 T CA 0.034 62.139 62.100 0.009 0.000 2.003 563 T CB -1.503 67.370 68.868 0.008 0.000 1.846 563 T HN 0.034 nan 8.240 nan 0.000 0.919 564 P HA 0.458 nan 4.420 nan 0.000 0.266 564 P C 0.026 177.475 177.300 0.248 0.000 1.193 564 P CA 0.204 63.411 63.100 0.177 0.000 0.770 564 P CB 0.449 32.246 31.700 0.162 0.000 0.836 565 R N 1.880 122.536 120.500 0.261 0.000 2.548 565 R HA 0.441 4.780 4.340 -0.002 0.000 0.280 565 R C -0.629 175.586 176.300 -0.142 0.000 1.061 565 R CA -0.549 55.600 56.100 0.082 0.000 0.915 565 R CB 1.206 31.511 30.300 0.008 0.000 1.210 565 R HN 0.423 nan 8.270 nan 0.000 0.442 566 I N 4.053 124.272 120.570 -0.586 0.000 2.578 566 I HA -0.067 4.102 4.170 -0.002 0.000 0.286 566 I C 1.397 177.261 176.117 -0.422 0.000 1.126 566 I CA 0.471 61.249 61.300 -0.871 0.000 1.380 566 I CB 0.833 38.205 38.000 -1.046 0.000 1.408 566 I HN 0.651 nan 8.210 nan 0.000 0.532 567 K N 5.703 125.909 120.400 -0.324 0.000 2.021 567 K HA 0.125 4.444 4.320 -0.002 0.000 0.205 567 K C 0.517 177.000 176.600 -0.196 0.000 1.047 567 K CA 0.953 57.126 56.287 -0.190 0.000 0.943 567 K CB 0.295 32.722 32.500 -0.122 0.000 0.725 567 K HN 0.753 nan 8.250 nan 0.000 0.439 568 A N 0.426 123.105 122.820 -0.235 0.000 2.606 568 A HA 0.470 4.789 4.320 -0.002 0.000 0.293 568 A C -1.735 175.700 177.584 -0.248 0.000 1.082 568 A CA -0.824 51.088 52.037 -0.208 0.000 0.685 568 A CB 1.427 20.328 19.000 -0.165 0.000 1.284 568 A HN 0.169 nan 8.150 nan 0.000 0.408 569 E N 0.971 121.040 120.200 -0.218 0.000 2.234 569 E HA 0.505 4.853 4.350 -0.002 0.000 0.266 569 E C -1.505 174.947 176.600 -0.246 0.000 0.877 569 E CA -0.536 55.728 56.400 -0.225 0.000 0.758 569 E CB 2.110 31.703 29.700 -0.178 0.000 1.170 569 E HN 0.531 nan 8.360 nan 0.000 0.415 570 L N 2.537 123.532 121.223 -0.380 0.000 2.295 570 L HA 0.354 4.693 4.340 -0.002 0.000 0.281 570 L C -0.042 176.597 176.870 -0.385 0.000 1.018 570 L CA -0.639 53.824 54.840 -0.629 0.000 0.841 570 L CB 1.162 42.325 42.059 -1.494 0.000 1.218 570 L HN 0.346 nan 8.230 nan 0.000 0.424 571 T N 1.258 115.779 114.554 -0.055 0.000 2.817 571 T HA 0.221 4.569 4.350 -0.002 0.000 0.293 571 T C 0.256 175.097 174.700 0.236 0.000 0.964 571 T CA -0.078 62.059 62.100 0.062 0.000 1.085 571 T CB 1.568 70.465 68.868 0.048 0.000 0.921 571 T HN 0.557 nan 8.240 nan 0.000 0.502 572 S N 1.127 116.931 115.700 0.172 0.000 2.651 572 S HA 0.376 4.844 4.470 -0.002 0.000 0.291 572 S C 1.587 176.245 174.600 0.096 0.000 1.141 572 S CA -0.458 57.856 58.200 0.191 0.000 1.027 572 S CB 1.012 64.309 63.200 0.162 0.000 1.043 572 S HN 0.760 nan 8.310 nan 0.000 0.530 573 S N 2.887 118.630 115.700 0.071 0.000 2.436 573 S HA 0.206 4.675 4.470 -0.002 0.000 0.228 573 S C 0.877 175.494 174.600 0.030 0.000 1.014 573 S CA 0.352 58.576 58.200 0.039 0.000 0.950 573 S CB -0.611 62.603 63.200 0.024 0.000 0.784 573 S HN 1.007 nan 8.310 nan 0.000 0.504 574 A N 2.756 125.594 122.820 0.030 0.000 2.425 574 A HA 0.520 4.839 4.320 -0.002 0.000 0.249 574 A C -1.179 176.401 177.584 -0.007 0.000 1.084 574 A CA -1.388 50.653 52.037 0.006 0.000 0.781 574 A CB -0.016 18.978 19.000 -0.010 0.000 1.019 574 A HN 0.274 nan 8.150 nan 0.000 0.490 575 P HA 0.056 nan 4.420 nan 0.000 0.222 575 P C 0.119 177.396 177.300 -0.038 0.000 1.147 575 P CA 1.897 64.991 63.100 -0.010 0.000 0.790 575 P CB 0.211 31.917 31.700 0.009 0.000 0.780 576 A N -2.087 120.663 122.820 -0.117 0.000 2.604 576 A HA 0.545 4.864 4.320 -0.002 0.000 0.295 576 A C -1.354 176.033 177.584 -0.327 0.000 1.067 576 A CA -0.556 51.366 52.037 -0.193 0.000 0.683 576 A CB 0.804 19.676 19.000 -0.214 0.000 1.281 576 A HN 0.075 nan 8.150 nan 0.000 0.407 577 C N 1.020 120.190 119.300 -0.216 0.000 2.351 577 C HA 0.791 5.250 4.460 -0.002 0.000 0.326 577 C C 0.252 175.202 174.990 -0.066 0.000 1.272 577 C CA -0.384 58.538 59.018 -0.161 0.000 1.650 577 C CB -0.551 27.179 27.740 -0.017 0.000 2.257 577 C HN 0.848 nan 8.230 nan 0.000 0.505 578 Y N 3.217 123.554 120.300 0.062 0.000 2.498 578 Y HA 0.464 5.013 4.550 -0.002 0.000 0.259 578 Y C 1.223 177.152 175.900 0.049 0.000 1.086 578 Y CA 0.201 58.329 58.100 0.046 0.000 1.287 578 Y CB 0.462 38.944 38.460 0.037 0.000 1.146 578 Y HN 0.895 nan 8.280 nan 0.000 0.523 579 A N 0.468 123.407 122.820 0.199 0.000 2.599 579 A HA 0.678 4.997 4.320 -0.002 0.000 0.294 579 A C -1.908 175.760 177.584 0.140 0.000 1.055 579 A CA -0.596 51.532 52.037 0.152 0.000 0.683 579 A CB 0.898 19.985 19.000 0.145 0.000 1.278 579 A HN 0.116 nan 8.150 nan 0.000 0.412 580 L N 0.535 121.838 121.223 0.134 0.000 2.354 580 L HA 0.923 5.261 4.340 -0.002 0.000 0.264 580 L C 0.200 177.169 176.870 0.165 0.000 1.008 580 L CA -0.735 54.196 54.840 0.151 0.000 0.819 580 L CB 2.271 44.402 42.059 0.121 0.000 1.339 580 L HN 1.069 nan 8.230 nan 0.000 0.420 581 A N 2.357 125.314 122.820 0.229 0.000 2.498 581 A HA 0.865 5.183 4.320 -0.002 0.000 0.298 581 A C -1.236 176.539 177.584 0.318 0.000 1.075 581 A CA -0.495 51.685 52.037 0.239 0.000 0.714 581 A CB 1.673 20.792 19.000 0.198 0.000 1.299 581 A HN 0.454 nan 8.150 nan 0.000 0.407 582 I N 1.967 122.685 120.570 0.247 0.000 2.441 582 I HA 0.338 4.507 4.170 -0.002 0.000 0.295 582 I C 0.960 177.231 176.117 0.256 0.000 0.994 582 I CA -0.292 61.136 61.300 0.213 0.000 1.144 582 I CB 1.365 39.444 38.000 0.131 0.000 1.314 582 I HN 0.814 nan 8.210 nan 0.000 0.445 583 S N 6.162 122.024 115.700 0.269 0.000 2.573 583 S HA 0.175 4.643 4.470 -0.002 0.000 0.277 583 S C -1.813 172.883 174.600 0.161 0.000 1.346 583 S CA -0.699 57.667 58.200 0.276 0.000 1.034 583 S CB 0.170 63.502 63.200 0.221 0.000 0.879 583 S HN 0.479 nan 8.310 nan 0.000 0.528 584 P HA -0.050 nan 4.420 nan 0.000 0.225 584 P C 0.589 177.935 177.300 0.078 0.000 1.148 584 P CA 1.062 64.220 63.100 0.097 0.000 0.779 584 P CB -0.148 31.599 31.700 0.079 0.000 0.780 585 D N -2.597 117.848 120.400 0.076 0.000 2.339 585 D HA 0.055 4.694 4.640 -0.002 0.000 0.217 585 D C 0.419 176.747 176.300 0.047 0.000 1.050 585 D CA -0.013 54.019 54.000 0.054 0.000 0.856 585 D CB -0.561 40.267 40.800 0.046 0.000 0.922 585 D HN -0.140 nan 8.370 nan 0.000 0.518 586 S N -0.903 114.833 115.700 0.060 0.000 3.261 586 S HA -0.253 4.215 4.470 -0.002 0.000 0.287 586 S C 1.012 175.636 174.600 0.040 0.000 1.281 586 S CA 1.200 59.432 58.200 0.052 0.000 1.053 586 S CB -1.627 61.599 63.200 0.044 0.000 1.251 586 S HN 0.535 nan 8.310 nan 0.000 0.659 587 K N 0.516 120.936 120.400 0.034 0.000 2.400 587 K HA 0.339 4.657 4.320 -0.002 0.000 0.194 587 K C 0.031 176.637 176.600 0.009 0.000 1.033 587 K CA 0.671 56.973 56.287 0.026 0.000 1.021 587 K CB 0.503 33.015 32.500 0.020 0.000 0.808 587 K HN 0.276 nan 8.250 nan 0.000 0.505 588 V N 0.227 120.128 119.914 -0.022 0.000 2.760 588 V HA 0.267 4.386 4.120 -0.002 0.000 0.309 588 V C -1.230 174.774 176.094 -0.150 0.000 1.077 588 V CA -1.215 61.008 62.300 -0.129 0.000 0.910 588 V CB 1.623 33.291 31.823 -0.257 0.000 1.008 588 V HN 0.168 nan 8.190 nan 0.000 0.424 589 C N 5.663 124.882 119.300 -0.135 0.000 2.351 589 C HA 0.769 5.228 4.460 -0.002 0.000 0.326 589 C C -0.679 174.235 174.990 -0.127 0.000 1.272 589 C CA -0.697 58.294 59.018 -0.045 0.000 1.650 589 C CB -0.079 27.694 27.740 0.054 0.000 2.257 589 C HN 0.679 nan 8.230 nan 0.000 0.505 590 F N 4.017 124.057 119.950 0.149 0.000 2.415 590 F HA 0.484 5.010 4.527 -0.002 0.000 0.348 590 F C 0.724 176.609 175.800 0.142 0.000 1.119 590 F CA -0.033 58.050 58.000 0.139 0.000 1.069 590 F CB 1.592 40.634 39.000 0.071 0.000 1.124 590 F HN 0.568 nan 8.300 nan 0.000 0.472 591 S N 2.846 118.740 115.700 0.323 0.000 2.449 591 S HA 0.415 4.884 4.470 -0.002 0.000 0.310 591 S C -0.753 173.954 174.600 0.179 0.000 1.096 591 S CA -0.632 57.709 58.200 0.235 0.000 1.095 591 S CB 0.398 63.750 63.200 0.253 0.000 1.007 591 S HN 0.729 nan 8.310 nan 0.000 0.474 592 C N 5.883 125.267 119.300 0.139 0.000 2.492 592 C HA 0.341 4.799 4.460 -0.002 0.000 0.362 592 C C 0.819 175.832 174.990 0.038 0.000 1.207 592 C CA -0.895 58.187 59.018 0.107 0.000 1.626 592 C CB -2.251 25.569 27.740 0.133 0.000 2.239 592 C HN 0.857 nan 8.230 nan 0.000 0.547 593 C N 3.043 122.358 119.300 0.025 0.000 2.534 593 C HA 0.252 4.711 4.460 -0.002 0.000 0.385 593 C C 2.010 176.925 174.990 -0.124 0.000 1.264 593 C CA -0.265 58.719 59.018 -0.056 0.000 2.342 593 C CB 0.839 28.583 27.740 0.007 0.000 2.564 593 C HN 0.980 nan 8.230 nan 0.000 0.603 594 S N 0.734 116.254 115.700 -0.299 0.000 2.474 594 S HA -0.155 4.314 4.470 -0.002 0.000 0.235 594 S C 1.017 175.626 174.600 0.015 0.000 0.997 594 S CA 1.496 59.542 58.200 -0.257 0.000 0.949 594 S CB -0.422 62.540 63.200 -0.397 0.000 0.766 594 S HN 0.908 nan 8.310 nan 0.000 0.517 595 D N 0.246 120.654 120.400 0.014 0.000 2.349 595 D HA 0.244 4.883 4.640 -0.002 0.000 0.224 595 D C 1.463 177.823 176.300 0.101 0.000 1.029 595 D CA 0.643 54.680 54.000 0.062 0.000 0.879 595 D CB -0.613 40.214 40.800 0.044 0.000 0.906 595 D HN 0.570 nan 8.370 nan 0.000 0.528 596 G N -0.169 108.701 108.800 0.117 0.000 2.213 596 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.236 596 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.236 596 G C 0.107 175.124 174.900 0.195 0.000 0.991 596 G CA -0.158 45.054 45.100 0.187 0.000 0.629 596 G HN 0.391 nan 8.290 nan 0.000 0.517 597 N N 1.025 119.795 118.700 0.117 0.000 2.530 597 N HA 0.440 5.178 4.740 -0.002 0.000 0.273 597 N C 0.404 175.957 175.510 0.071 0.000 1.173 597 N CA -0.108 52.991 53.050 0.081 0.000 0.967 597 N CB 0.615 39.123 38.487 0.035 0.000 1.109 597 N HN 0.181 nan 8.380 nan 0.000 0.453 598 I N 1.302 121.894 120.570 0.037 0.000 2.301 598 I HA 0.239 4.408 4.170 -0.002 0.000 0.292 598 I C 0.614 176.792 176.117 0.102 0.000 1.046 598 I CA -1.258 60.087 61.300 0.075 0.000 1.282 598 I CB -0.459 37.539 38.000 -0.004 0.000 1.409 598 I HN 0.336 nan 8.210 nan 0.000 0.484 599 A N 7.150 130.029 122.820 0.099 0.000 2.362 599 A HA 0.548 4.867 4.320 -0.002 0.000 0.276 599 A C -0.026 177.571 177.584 0.022 0.000 1.153 599 A CA -0.379 51.657 52.037 -0.001 0.000 0.813 599 A CB 0.425 19.450 19.000 0.042 0.000 1.081 599 A HN 0.482 nan 8.150 nan 0.000 0.507 600 V N 2.994 122.806 119.914 -0.169 0.000 2.333 600 V HA 0.267 4.386 4.120 -0.002 0.000 0.274 600 V C -0.760 175.121 176.094 -0.356 0.000 1.028 600 V CA -0.299 61.865 62.300 -0.226 0.000 0.851 600 V CB 0.139 31.852 31.823 -0.182 0.000 1.000 600 V HN 0.877 nan 8.190 nan 0.000 0.456 601 W N 2.409 123.596 121.300 -0.188 0.000 2.478 601 W HA 0.415 5.073 4.660 -0.002 0.000 0.318 601 W C 0.284 176.719 176.519 -0.139 0.000 1.062 601 W CA -0.511 56.756 57.345 -0.131 0.000 1.210 601 W CB 1.040 30.445 29.460 -0.092 0.000 1.325 601 W HN 0.477 nan 8.180 nan 0.000 0.496 602 D N 3.872 124.347 120.400 0.126 0.000 2.336 602 D HA 0.063 4.701 4.640 -0.002 0.000 0.249 602 D C 0.756 177.133 176.300 0.129 0.000 1.213 602 D CA 0.192 54.241 54.000 0.081 0.000 0.870 602 D CB 1.110 41.937 40.800 0.046 0.000 1.076 602 D HN 0.422 nan 8.370 nan 0.000 0.483 603 L N 3.556 124.838 121.223 0.098 0.000 1.988 603 L HA -0.144 4.195 4.340 -0.002 0.000 0.207 603 L C 2.490 179.413 176.870 0.088 0.000 1.071 603 L CA 0.676 55.565 54.840 0.080 0.000 0.744 603 L CB -0.632 41.462 42.059 0.058 0.000 0.893 603 L HN 0.639 nan 8.230 nan 0.000 0.433 604 H N 0.993 120.071 119.070 0.013 0.000 2.319 604 H HA -0.188 4.366 4.556 -0.002 0.000 0.297 604 H C 1.478 176.812 175.328 0.011 0.000 1.097 604 H CA 2.389 58.442 56.048 0.008 0.000 1.285 604 H CB 0.164 29.930 29.762 0.006 0.000 1.368 604 H HN 0.405 nan 8.280 nan 0.000 0.495 605 N N 0.497 119.176 118.700 -0.035 0.000 2.353 605 N HA -0.012 4.727 4.740 -0.002 0.000 0.185 605 N C -0.264 175.238 175.510 -0.013 0.000 1.098 605 N CA 0.130 53.131 53.050 -0.082 0.000 0.872 605 N CB 0.323 38.801 38.487 -0.014 0.000 0.970 605 N HN 0.328 nan 8.380 nan 0.000 0.467 606 Q N -0.314 119.511 119.800 0.042 0.000 2.463 606 Q HA -0.180 4.159 4.340 -0.002 0.000 0.299 606 Q C -0.849 175.301 176.000 0.250 0.000 1.353 606 Q CA 0.571 56.429 55.803 0.092 0.000 0.828 606 Q CB -2.157 26.575 28.738 -0.010 0.000 1.157 606 Q HN 0.251 nan 8.270 nan 0.000 0.436 607 T N 0.121 114.869 114.554 0.323 0.000 2.952 607 T HA 0.543 4.892 4.350 -0.002 0.000 0.305 607 T C -1.374 173.298 174.700 -0.047 0.000 1.064 607 T CA -0.795 61.418 62.100 0.189 0.000 1.008 607 T CB 1.296 70.189 68.868 0.042 0.000 1.078 607 T HN 0.280 nan 8.240 nan 0.000 0.459 608 L N 6.836 127.754 121.223 -0.508 0.000 2.315 608 L HA 0.453 4.791 4.340 -0.002 0.000 0.283 608 L C 1.154 177.749 176.870 -0.458 0.000 1.089 608 L CA 0.349 54.630 54.840 -0.933 0.000 0.833 608 L CB 0.790 42.132 42.059 -1.195 0.000 1.170 608 L HN 0.595 nan 8.230 nan 0.000 0.442 609 V N 2.808 122.491 119.914 -0.384 0.000 3.263 609 V HA 0.419 4.537 4.120 -0.002 0.000 0.248 609 V C 0.551 176.497 176.094 -0.245 0.000 1.145 609 V CA 0.605 62.758 62.300 -0.245 0.000 1.107 609 V CB -0.587 31.137 31.823 -0.165 0.000 0.797 609 V HN 0.939 nan 8.190 nan 0.000 0.467 610 R N -0.251 120.070 120.500 -0.299 0.000 2.774 610 R HA 0.504 4.842 4.340 -0.002 0.000 0.279 610 R C -1.981 174.123 176.300 -0.326 0.000 1.022 610 R CA -0.733 55.185 56.100 -0.303 0.000 0.855 610 R CB 1.018 31.123 30.300 -0.326 0.000 1.279 610 R HN 0.288 nan 8.270 nan 0.000 0.485 611 Q N 0.913 120.510 119.800 -0.337 0.000 2.347 611 Q HA 0.412 4.751 4.340 -0.002 0.000 0.271 611 Q C -1.567 174.200 176.000 -0.389 0.000 1.064 611 Q CA -0.730 54.910 55.803 -0.272 0.000 0.800 611 Q CB 2.609 31.244 28.738 -0.171 0.000 1.304 611 Q HN 0.400 nan 8.270 nan 0.000 0.438 612 F N 2.100 121.876 119.950 -0.291 0.000 2.390 612 F HA 0.248 4.774 4.527 -0.002 0.000 0.361 612 F C 0.474 176.015 175.800 -0.432 0.000 1.124 612 F CA -0.228 57.437 58.000 -0.558 0.000 1.149 612 F CB 0.930 39.182 39.000 -1.246 0.000 1.160 612 F HN 0.201 nan 8.300 nan 0.000 0.501 613 Q N 1.969 121.775 119.800 0.010 0.000 2.312 613 Q HA 0.663 5.002 4.340 -0.002 0.000 0.263 613 Q C 0.485 176.704 176.000 0.366 0.000 0.995 613 Q CA -0.374 55.512 55.803 0.139 0.000 0.853 613 Q CB 2.404 31.189 28.738 0.080 0.000 1.300 613 Q HN 0.964 nan 8.270 nan 0.000 0.448 614 G N 0.894 109.898 108.800 0.341 0.000 4.338 614 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.195 614 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.195 614 G C -0.141 174.877 174.900 0.196 0.000 1.164 614 G CA -0.534 44.746 45.100 0.300 0.000 0.872 614 G HN 0.587 nan 8.290 nan 0.000 0.301 615 H N 1.944 121.205 119.070 0.318 0.000 3.038 615 H HA 0.204 4.758 4.556 -0.002 0.000 0.338 615 H C 1.836 177.261 175.328 0.163 0.000 1.041 615 H CA 1.427 57.611 56.048 0.227 0.000 1.394 615 H CB 1.557 31.464 29.762 0.241 0.000 1.357 615 H HN 0.474 nan 8.280 nan 0.000 0.600 616 T N -0.758 113.964 114.554 0.280 0.000 3.033 616 T HA 0.002 4.350 4.350 -0.002 0.000 0.248 616 T C 0.842 175.643 174.700 0.167 0.000 1.040 616 T CA 0.079 62.290 62.100 0.185 0.000 1.133 616 T CB 0.698 69.646 68.868 0.134 0.000 0.895 616 T HN 0.427 nan 8.240 nan 0.000 0.465 617 D N 1.009 121.513 120.400 0.174 0.000 2.541 617 D HA 0.445 5.083 4.640 -0.002 0.000 0.276 617 D C 0.701 177.114 176.300 0.188 0.000 1.190 617 D CA -0.146 53.952 54.000 0.164 0.000 1.095 617 D CB 1.063 41.954 40.800 0.151 0.000 1.173 617 D HN 0.335 nan 8.370 nan 0.000 0.604 618 G N -0.503 108.441 108.800 0.240 0.000 2.368 618 G HA2 0.346 4.304 3.960 -0.002 0.000 0.233 618 G HA3 0.346 4.304 3.960 -0.002 0.000 0.233 618 G C -0.137 174.875 174.900 0.187 0.000 1.267 618 G CA 0.345 45.634 45.100 0.315 0.000 0.873 618 G HN 0.433 nan 8.290 nan 0.000 0.539 619 A N 1.589 124.478 122.820 0.114 0.000 2.401 619 A HA 0.534 4.852 4.320 -0.002 0.000 0.259 619 A C 1.369 179.042 177.584 0.148 0.000 1.103 619 A CA 0.301 52.302 52.037 -0.061 0.000 0.789 619 A CB 0.694 19.677 19.000 -0.029 0.000 1.035 619 A HN 1.487 nan 8.150 nan 0.000 0.491 620 S N -0.121 115.625 115.700 0.077 0.000 2.520 620 S HA 0.291 4.760 4.470 -0.002 0.000 0.219 620 S C 0.475 175.148 174.600 0.120 0.000 1.028 620 S CA 0.433 58.713 58.200 0.133 0.000 0.921 620 S CB -1.116 62.146 63.200 0.104 0.000 0.844 620 S HN 1.833 nan 8.310 nan 0.000 0.495 621 C N -0.623 118.736 119.300 0.098 0.000 3.292 621 C HA 0.864 5.322 4.460 -0.002 0.000 0.338 621 C C -1.289 173.768 174.990 0.112 0.000 1.323 621 C CA -1.287 57.791 59.018 0.100 0.000 1.232 621 C CB 0.458 28.248 27.740 0.082 0.000 1.517 621 C HN 0.580 nan 8.230 nan 0.000 0.470 622 I N 1.045 121.683 120.570 0.113 0.000 2.828 622 I HA 0.704 4.873 4.170 -0.002 0.000 0.295 622 I C -2.164 174.013 176.117 0.101 0.000 1.459 622 I CA 0.314 61.681 61.300 0.112 0.000 1.015 622 I CB 2.023 40.071 38.000 0.080 0.000 1.345 622 I HN 1.034 nan 8.210 nan 0.000 0.449 623 D N 5.176 125.641 120.400 0.109 0.000 2.665 623 D HA 0.579 5.218 4.640 -0.002 0.000 0.287 623 D C -1.608 174.717 176.300 0.043 0.000 1.266 623 D CA -0.191 53.858 54.000 0.083 0.000 0.830 623 D CB 2.508 43.379 40.800 0.117 0.000 1.356 623 D HN 0.429 nan 8.370 nan 0.000 0.437 624 I N 1.235 121.790 120.570 -0.026 0.000 2.474 624 I HA 0.285 4.453 4.170 -0.002 0.000 0.294 624 I C 0.703 176.659 176.117 -0.269 0.000 1.005 624 I CA -0.842 60.390 61.300 -0.113 0.000 1.113 624 I CB 1.920 39.850 38.000 -0.117 0.000 1.289 624 I HN 0.393 nan 8.210 nan 0.000 0.436 625 S N 4.005 119.440 115.700 -0.442 0.000 2.560 625 S HA -0.044 4.425 4.470 -0.002 0.000 0.276 625 S C 1.115 175.404 174.600 -0.519 0.000 1.350 625 S CA -0.299 57.263 58.200 -1.064 0.000 1.024 625 S CB 0.422 63.250 63.200 -0.620 0.000 0.864 625 S HN 0.823 nan 8.310 nan 0.000 0.536 626 N N 1.217 119.686 118.700 -0.385 0.000 2.459 626 N HA -0.160 4.578 4.740 -0.002 0.000 0.181 626 N C 0.699 176.178 175.510 -0.052 0.000 1.046 626 N CA 1.219 54.214 53.050 -0.091 0.000 0.904 626 N CB -0.647 37.858 38.487 0.030 0.000 0.964 626 N HN 0.854 nan 8.380 nan 0.000 0.444 627 D N -0.572 119.790 120.400 -0.063 0.000 2.355 627 D HA 0.084 4.723 4.640 -0.002 0.000 0.218 627 D C 1.291 177.577 176.300 -0.022 0.000 1.004 627 D CA 0.713 54.700 54.000 -0.023 0.000 0.880 627 D CB -0.537 40.260 40.800 -0.005 0.000 0.911 627 D HN 0.350 nan 8.370 nan 0.000 0.528 628 G N 0.075 108.843 108.800 -0.052 0.000 2.148 628 G HA2 -0.335 3.623 3.960 -0.002 0.000 0.254 628 G HA3 -0.335 3.623 3.960 -0.002 0.000 0.254 628 G C 1.026 175.920 174.900 -0.010 0.000 0.981 628 G CA 1.133 46.218 45.100 -0.025 0.000 0.670 628 G HN 0.674 nan 8.290 nan 0.000 0.528 629 T N -3.578 110.962 114.554 -0.024 0.000 3.022 629 T HA 0.472 4.821 4.350 -0.002 0.000 0.250 629 T C 0.745 175.433 174.700 -0.021 0.000 1.060 629 T CA 0.647 62.747 62.100 -0.000 0.000 1.013 629 T CB 0.674 69.548 68.868 0.010 0.000 0.982 629 T HN 0.179 nan 8.240 nan 0.000 0.508 630 K N 1.237 121.600 120.400 -0.062 0.000 2.270 630 K HA 0.632 4.950 4.320 -0.002 0.000 0.255 630 K C -1.278 175.229 176.600 -0.156 0.000 0.936 630 K CA -1.043 55.181 56.287 -0.104 0.000 0.809 630 K CB 2.364 34.838 32.500 -0.044 0.000 1.131 630 K HN 0.174 nan 8.250 nan 0.000 0.427 631 L N 2.202 123.264 121.223 -0.269 0.000 2.309 631 L HA 0.522 4.861 4.340 -0.002 0.000 0.282 631 L C -1.485 175.265 176.870 -0.200 0.000 1.036 631 L CA -0.154 54.507 54.840 -0.299 0.000 0.806 631 L CB 0.717 42.398 42.059 -0.630 0.000 1.220 631 L HN 0.490 nan 8.230 nan 0.000 0.429 632 W N 3.313 124.599 121.300 -0.024 0.000 2.632 632 W HA 0.724 5.383 4.660 -0.002 0.000 0.328 632 W C -0.465 176.144 176.519 0.150 0.000 1.044 632 W CA -0.312 57.099 57.345 0.110 0.000 1.225 632 W CB 2.231 31.765 29.460 0.123 0.000 1.396 632 W HN 0.639 nan 8.180 nan 0.000 0.499 633 T N -0.194 114.642 114.554 0.470 0.000 2.916 633 T HA 0.841 5.190 4.350 -0.002 0.000 0.305 633 T C -0.450 174.512 174.700 0.436 0.000 1.119 633 T CA -0.878 61.481 62.100 0.431 0.000 1.008 633 T CB 1.754 70.958 68.868 0.559 0.000 1.129 633 T HN 0.640 nan 8.240 nan 0.000 0.480 634 G N -0.511 108.426 108.800 0.228 0.000 2.453 634 G HA2 0.743 4.702 3.960 -0.002 0.000 0.323 634 G HA3 0.743 4.702 3.960 -0.002 0.000 0.323 634 G C -0.390 174.446 174.900 -0.106 0.000 1.198 634 G CA -0.820 44.359 45.100 0.133 0.000 0.959 634 G HN 1.054 nan 8.290 nan 0.000 0.482 635 G N -0.298 108.473 108.800 -0.050 0.000 2.519 635 G HA2 0.462 4.421 3.960 -0.002 0.000 0.307 635 G HA3 0.462 4.421 3.960 -0.002 0.000 0.307 635 G C 0.771 175.683 174.900 0.020 0.000 1.266 635 G CA -0.796 44.223 45.100 -0.135 0.000 0.970 635 G HN 0.556 nan 8.290 nan 0.000 0.481 636 L N 0.592 121.844 121.223 0.048 0.000 2.265 636 L HA -0.029 4.310 4.340 -0.002 0.000 0.215 636 L C 2.205 179.129 176.870 0.091 0.000 1.117 636 L CA 1.147 56.035 54.840 0.080 0.000 0.782 636 L CB -0.166 41.960 42.059 0.111 0.000 0.914 636 L HN 0.701 nan 8.230 nan 0.000 0.441 637 D N -0.911 119.570 120.400 0.136 0.000 2.390 637 D HA -0.181 4.458 4.640 -0.002 0.000 0.235 637 D C 0.304 176.693 176.300 0.149 0.000 1.040 637 D CA 0.257 54.351 54.000 0.156 0.000 0.923 637 D CB -0.528 40.400 40.800 0.213 0.000 0.886 637 D HN 0.235 nan 8.370 nan 0.000 0.532 638 N N -1.030 117.746 118.700 0.127 0.000 2.829 638 N HA -0.160 4.579 4.740 -0.002 0.000 0.250 638 N C -0.648 175.028 175.510 0.277 0.000 1.090 638 N CA 1.440 54.578 53.050 0.146 0.000 0.781 638 N CB -2.167 36.395 38.487 0.124 0.000 1.124 638 N HN 0.674 nan 8.380 nan 0.000 0.559 639 T N -3.808 110.928 114.554 0.303 0.000 2.912 639 T HA 0.773 5.122 4.350 -0.002 0.000 0.288 639 T C -0.126 174.843 174.700 0.449 0.000 1.030 639 T CA -0.775 61.550 62.100 0.375 0.000 1.020 639 T CB 2.616 71.630 68.868 0.243 0.000 1.056 639 T HN -0.092 nan 8.240 nan 0.000 0.480 640 V N 2.335 122.553 119.914 0.506 0.000 2.513 640 V HA 0.653 4.772 4.120 -0.002 0.000 0.299 640 V C 0.036 176.330 176.094 0.333 0.000 1.035 640 V CA -0.877 61.703 62.300 0.467 0.000 0.889 640 V CB 1.587 33.721 31.823 0.519 0.000 0.988 640 V HN 0.893 nan 8.190 nan 0.000 0.440 641 R N 1.972 122.591 120.500 0.199 0.000 2.854 641 R HA 0.750 5.089 4.340 -0.002 0.000 0.271 641 R C -0.909 175.094 176.300 -0.494 0.000 0.994 641 R CA -0.573 55.377 56.100 -0.249 0.000 0.945 641 R CB 2.193 32.131 30.300 -0.604 0.000 1.194 641 R HN 0.651 nan 8.270 nan 0.000 0.476 642 S N 0.670 115.787 115.700 -0.973 0.000 2.513 642 S HA 0.682 5.150 4.470 -0.002 0.000 0.299 642 S C -1.801 172.175 174.600 -1.040 0.000 1.087 642 S CA -0.637 56.786 58.200 -1.295 0.000 1.012 642 S CB 0.634 62.968 63.200 -1.443 0.000 1.044 642 S HN 0.434 nan 8.310 nan 0.000 0.485 643 W N 1.720 122.659 121.300 -0.603 0.000 3.022 643 W HA 0.384 5.043 4.660 -0.002 0.000 0.335 643 W C -0.561 175.789 176.519 -0.283 0.000 1.133 643 W CA -0.731 56.384 57.345 -0.384 0.000 1.219 643 W CB 0.878 29.990 29.460 -0.579 0.000 1.409 643 W HN 0.516 nan 8.180 nan 0.000 0.507 644 D N 2.688 123.170 120.400 0.137 0.000 2.339 644 D HA 0.109 4.747 4.640 -0.002 0.000 0.256 644 D C 0.715 177.160 176.300 0.241 0.000 1.214 644 D CA 0.126 54.199 54.000 0.121 0.000 0.877 644 D CB 1.162 42.024 40.800 0.103 0.000 1.111 644 D HN 0.518 nan 8.370 nan 0.000 0.478 645 L N 3.702 125.018 121.223 0.156 0.000 2.610 645 L HA -0.026 4.313 4.340 -0.002 0.000 0.232 645 L C 2.117 179.113 176.870 0.210 0.000 1.149 645 L CA 0.387 55.377 54.840 0.250 0.000 0.872 645 L CB 0.030 42.188 42.059 0.164 0.000 0.992 645 L HN 0.274 nan 8.230 nan 0.000 0.447 646 R N -0.279 120.309 120.500 0.147 0.000 2.064 646 R HA 0.033 4.371 4.340 -0.002 0.000 0.210 646 R C 1.992 178.346 176.300 0.089 0.000 1.221 646 R CA 0.386 56.545 56.100 0.099 0.000 1.055 646 R CB -0.195 30.144 30.300 0.065 0.000 0.946 646 R HN 0.187 nan 8.270 nan 0.000 0.459 647 E N 0.087 120.341 120.200 0.091 0.000 2.033 647 E HA -0.132 4.216 4.350 -0.002 0.000 0.199 647 E C 0.948 177.596 176.600 0.080 0.000 1.011 647 E CA 1.376 57.821 56.400 0.075 0.000 0.815 647 E CB -0.074 29.672 29.700 0.076 0.000 0.755 647 E HN 0.603 nan 8.360 nan 0.000 0.451 648 G N 0.907 109.818 108.800 0.185 0.000 2.163 648 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.213 648 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.213 648 G C 0.169 175.258 174.900 0.314 0.000 0.991 648 G CA 0.119 45.305 45.100 0.143 0.000 0.653 648 G HN 0.167 nan 8.290 nan 0.000 0.518 649 R N 0.685 121.372 120.500 0.312 0.000 2.486 649 R HA 0.513 4.852 4.340 -0.002 0.000 0.286 649 R C 0.259 176.732 176.300 0.289 0.000 0.999 649 R CA -0.538 55.715 56.100 0.256 0.000 0.993 649 R CB 0.634 30.996 30.300 0.103 0.000 1.084 649 R HN 0.321 nan 8.270 nan 0.000 0.487 650 Q N 3.288 123.165 119.800 0.128 0.000 2.313 650 Q HA 0.048 4.387 4.340 -0.002 0.000 0.266 650 Q C 0.223 176.036 176.000 -0.312 0.000 0.989 650 Q CA 0.022 55.590 55.803 -0.392 0.000 0.890 650 Q CB 0.945 29.236 28.738 -0.744 0.000 1.200 650 Q HN 0.701 nan 8.270 nan 0.000 0.396 651 L N 2.255 123.238 121.223 -0.400 0.000 2.296 651 L HA 0.133 4.472 4.340 -0.002 0.000 0.193 651 L C 0.636 177.318 176.870 -0.314 0.000 1.123 651 L CA 0.392 55.059 54.840 -0.288 0.000 0.805 651 L CB -0.021 41.890 42.059 -0.247 0.000 1.004 651 L HN 0.611 nan 8.230 nan 0.000 0.478 652 Q N -0.156 119.406 119.800 -0.397 0.000 2.297 652 Q HA 0.486 4.825 4.340 -0.002 0.000 0.269 652 Q C -1.046 174.743 176.000 -0.352 0.000 1.051 652 Q CA -0.429 55.185 55.803 -0.315 0.000 0.869 652 Q CB 2.442 31.082 28.738 -0.164 0.000 1.346 652 Q HN 0.070 nan 8.270 nan 0.000 0.457 653 Q N 0.701 120.312 119.800 -0.315 0.000 2.289 653 Q HA 0.348 4.687 4.340 -0.002 0.000 0.270 653 Q C -1.840 173.969 176.000 -0.318 0.000 1.038 653 Q CA -0.543 55.120 55.803 -0.232 0.000 0.812 653 Q CB 1.412 30.013 28.738 -0.228 0.000 1.300 653 Q HN 0.651 nan 8.270 nan 0.000 0.427 654 H N 1.607 120.672 119.070 -0.009 0.000 2.539 654 H HA 0.356 4.911 4.556 -0.002 0.000 0.332 654 H C -1.249 173.987 175.328 -0.154 0.000 1.031 654 H CA -0.616 55.376 56.048 -0.093 0.000 1.206 654 H CB 1.312 31.070 29.762 -0.007 0.000 1.446 654 H HN 0.436 nan 8.280 nan 0.000 0.496 655 D N 3.793 124.061 120.400 -0.220 0.000 2.232 655 D HA 0.191 4.830 4.640 -0.002 0.000 0.242 655 D C -0.224 175.868 176.300 -0.346 0.000 1.093 655 D CA -0.056 53.860 54.000 -0.140 0.000 0.845 655 D CB 1.119 41.866 40.800 -0.087 0.000 1.124 655 D HN 0.248 nan 8.370 nan 0.000 0.467 656 F N -0.274 119.699 119.950 0.038 0.000 2.572 656 F HA 0.263 4.788 4.527 -0.003 0.000 0.342 656 F C 1.918 177.717 175.800 -0.001 0.000 1.064 656 F CA -0.864 57.145 58.000 0.014 0.000 1.008 656 F CB 1.059 40.058 39.000 -0.001 0.000 1.303 656 F HN 0.138 nan 8.300 nan 0.000 0.492 657 T N -3.212 111.452 114.554 0.185 0.000 3.105 657 T HA 0.303 4.651 4.350 -0.002 0.000 0.253 657 T C 0.030 174.766 174.700 0.060 0.000 1.047 657 T CA 0.265 62.418 62.100 0.089 0.000 0.944 657 T CB -0.527 68.375 68.868 0.056 0.000 1.016 657 T HN 0.556 nan 8.240 nan 0.000 0.544 658 S N 0.060 115.792 115.700 0.055 0.000 2.638 658 S HA 0.479 4.947 4.470 -0.002 0.000 0.274 658 S C -1.144 173.386 174.600 -0.118 0.000 1.157 658 S CA -1.059 57.116 58.200 -0.042 0.000 0.826 658 S CB 1.402 64.553 63.200 -0.081 0.000 1.139 658 S HN 0.321 nan 8.310 nan 0.000 0.474 659 Q N 0.563 120.229 119.800 -0.224 0.000 2.349 659 Q HA 0.221 4.560 4.340 -0.002 0.000 0.287 659 Q C -0.705 174.948 176.000 -0.579 0.000 1.044 659 Q CA 0.087 55.687 55.803 -0.340 0.000 0.918 659 Q CB 0.113 28.631 28.738 -0.366 0.000 1.242 659 Q HN 0.522 nan 8.270 nan 0.000 0.405 660 I N 2.549 122.894 120.570 -0.376 0.000 2.342 660 I HA 0.058 4.226 4.170 -0.002 0.000 0.291 660 I C 0.142 176.138 176.117 -0.201 0.000 1.010 660 I CA 0.164 61.255 61.300 -0.350 0.000 1.308 660 I CB 0.139 38.022 38.000 -0.194 0.000 1.400 660 I HN 0.665 nan 8.210 nan 0.000 0.488 661 F N 2.408 122.289 119.950 -0.115 0.000 2.653 661 F HA 0.150 4.676 4.527 -0.002 0.000 0.288 661 F C 0.854 176.603 175.800 -0.084 0.000 1.121 661 F CA -0.123 57.815 58.000 -0.103 0.000 1.384 661 F CB 0.492 39.425 39.000 -0.111 0.000 1.115 661 F HN 0.533 nan 8.300 nan 0.000 0.599 662 S N 0.411 116.155 115.700 0.074 0.000 2.570 662 S HA 0.728 5.197 4.470 -0.002 0.000 0.270 662 S C -1.230 173.353 174.600 -0.028 0.000 1.149 662 S CA -0.801 57.416 58.200 0.029 0.000 0.837 662 S CB 2.585 65.799 63.200 0.023 0.000 1.124 662 S HN 0.206 nan 8.310 nan 0.000 0.465 663 L N -0.309 120.907 121.223 -0.011 0.000 2.582 663 L HA 0.910 5.249 4.340 -0.002 0.000 0.257 663 L C -1.184 175.686 176.870 -0.001 0.000 0.974 663 L CA -0.381 54.443 54.840 -0.026 0.000 0.851 663 L CB 1.633 43.710 42.059 0.030 0.000 1.424 663 L HN 1.203 nan 8.230 nan 0.000 0.412 664 G N 1.169 109.963 108.800 -0.010 0.000 2.753 664 G HA2 0.448 4.406 3.960 -0.002 0.000 0.297 664 G HA3 0.448 4.406 3.960 -0.002 0.000 0.297 664 G C -2.727 172.250 174.900 0.129 0.000 1.430 664 G CA -0.419 44.745 45.100 0.105 0.000 1.040 664 G HN 0.638 nan 8.290 nan 0.000 0.530 665 Y N 1.716 121.969 120.300 -0.080 0.000 2.335 665 Y HA 0.449 4.998 4.550 -0.002 0.000 0.339 665 Y C 0.887 176.417 175.900 -0.616 0.000 0.987 665 Y CA -0.759 57.153 58.100 -0.314 0.000 1.140 665 Y CB 1.203 39.485 38.460 -0.297 0.000 1.173 665 Y HN 0.697 nan 8.280 nan 0.000 0.486 666 C N 9.758 128.374 119.300 -1.140 0.000 2.590 666 C HA 0.084 4.543 4.460 -0.002 0.000 0.411 666 C C -1.165 173.493 174.990 -0.554 0.000 1.420 666 C CA -1.275 56.846 59.018 -1.495 0.000 1.643 666 C CB -0.055 27.082 27.740 -1.006 0.000 2.528 666 C HN 0.811 nan 8.230 nan 0.000 0.606 667 P HA -0.038 nan 4.420 nan 0.000 0.226 667 P C 1.180 178.435 177.300 -0.074 0.000 1.153 667 P CA 1.586 64.588 63.100 -0.164 0.000 0.777 667 P CB -0.055 31.555 31.700 -0.149 0.000 0.794 668 T N -4.779 109.716 114.554 -0.099 0.000 3.145 668 T HA 0.513 4.862 4.350 -0.002 0.000 0.255 668 T C 0.892 175.589 174.700 -0.005 0.000 1.039 668 T CA 0.043 62.130 62.100 -0.021 0.000 0.928 668 T CB -0.579 68.293 68.868 0.007 0.000 1.029 668 T HN 0.265 nan 8.240 nan 0.000 0.554 669 G N 1.343 110.130 108.800 -0.021 0.000 2.728 669 G HA2 -0.071 3.887 3.960 -0.002 0.000 0.294 669 G HA3 -0.071 3.887 3.960 -0.002 0.000 0.294 669 G C 0.066 174.845 174.900 -0.202 0.000 1.342 669 G CA 0.530 45.631 45.100 0.002 0.000 0.866 669 G HN 0.616 nan 8.290 nan 0.000 0.534 670 E N -2.843 117.168 120.200 -0.316 0.000 4.562 670 E HA -0.225 4.123 4.350 -0.002 0.000 0.293 670 E C 0.153 176.189 176.600 -0.941 0.000 0.724 670 E CA 2.166 58.200 56.400 -0.609 0.000 1.636 670 E CB -1.219 28.082 29.700 -0.665 0.000 1.797 670 E HN 0.964 nan 8.360 nan 0.000 0.420 671 W N 0.368 121.391 121.300 -0.463 0.000 2.915 671 W HA 0.665 5.324 4.660 -0.001 0.000 0.337 671 W C -0.907 175.179 176.519 -0.722 0.000 1.102 671 W CA -0.935 56.152 57.345 -0.430 0.000 1.224 671 W CB 1.346 30.658 29.460 -0.248 0.000 1.416 671 W HN 0.101 nan 8.180 nan 0.000 0.503 672 L N 3.164 124.204 121.223 -0.304 0.000 2.404 672 L HA 0.834 5.173 4.340 -0.002 0.000 0.272 672 L C -0.400 176.339 176.870 -0.217 0.000 0.980 672 L CA -0.502 54.083 54.840 -0.425 0.000 0.836 672 L CB 1.121 42.766 42.059 -0.689 0.000 1.238 672 L HN 0.516 nan 8.230 nan 0.000 0.408 673 A N 4.846 127.531 122.820 -0.224 0.000 2.331 673 A HA 0.759 5.077 4.320 -0.002 0.000 0.283 673 A C -0.924 176.495 177.584 -0.276 0.000 1.142 673 A CA -0.397 51.408 52.037 -0.387 0.000 0.812 673 A CB 0.825 19.246 19.000 -0.965 0.000 1.074 673 A HN 0.548 nan 8.150 nan 0.000 0.497 674 V N 1.760 121.521 119.914 -0.255 0.000 2.577 674 V HA 0.679 4.798 4.120 -0.002 0.000 0.303 674 V C 0.543 176.487 176.094 -0.250 0.000 1.042 674 V CA -0.244 61.904 62.300 -0.252 0.000 0.872 674 V CB 1.906 33.516 31.823 -0.355 0.000 0.998 674 V HN 1.176 nan 8.190 nan 0.000 0.423 675 G N 3.578 112.256 108.800 -0.204 0.000 2.368 675 G HA2 0.688 4.647 3.960 -0.002 0.000 0.320 675 G HA3 0.688 4.647 3.960 -0.002 0.000 0.320 675 G C -0.994 173.777 174.900 -0.214 0.000 1.158 675 G CA -0.495 44.509 45.100 -0.159 0.000 0.912 675 G HN 0.505 nan 8.290 nan 0.000 0.456 676 M N 1.058 120.516 119.600 -0.236 0.000 2.578 676 M HA 0.285 4.764 4.480 -0.002 0.000 0.321 676 M C 1.496 177.601 176.300 -0.325 0.000 1.182 676 M CA -0.777 54.322 55.300 -0.335 0.000 0.965 676 M CB 2.317 34.751 32.600 -0.277 0.000 1.694 676 M HN 0.768 nan 8.290 nan 0.000 0.461 677 E N 0.521 120.377 120.200 -0.574 0.000 2.171 677 E HA -0.222 4.127 4.350 -0.002 0.000 0.197 677 E C 1.146 177.683 176.600 -0.106 0.000 0.997 677 E CA 1.964 58.132 56.400 -0.387 0.000 0.810 677 E CB 0.055 29.441 29.700 -0.524 0.000 0.738 677 E HN 0.781 nan 8.360 nan 0.000 0.467 678 S N -0.154 115.484 115.700 -0.104 0.000 2.474 678 S HA -0.138 4.331 4.470 -0.002 0.000 0.235 678 S C 1.506 176.120 174.600 0.024 0.000 0.997 678 S CA 1.347 59.535 58.200 -0.021 0.000 0.949 678 S CB -0.263 62.931 63.200 -0.010 0.000 0.766 678 S HN 0.698 nan 8.310 nan 0.000 0.517 679 S N -1.354 114.352 115.700 0.010 0.000 1.830 679 S HA -0.175 4.294 4.470 -0.002 0.000 0.248 679 S C -0.259 174.382 174.600 0.069 0.000 1.098 679 S CA 0.276 58.517 58.200 0.068 0.000 1.269 679 S CB -2.653 60.628 63.200 0.134 0.000 1.554 679 S HN 0.543 nan 8.310 nan 0.000 0.560 680 N N 1.741 120.438 118.700 -0.005 0.000 2.525 680 N HA 0.566 5.305 4.740 -0.002 0.000 0.271 680 N C -0.530 174.907 175.510 -0.120 0.000 1.194 680 N CA 0.250 53.240 53.050 -0.100 0.000 0.964 680 N CB 1.351 39.764 38.487 -0.123 0.000 1.126 680 N HN 0.426 nan 8.380 nan 0.000 0.452 681 V N 2.132 121.941 119.914 -0.176 0.000 2.394 681 V HA 0.253 4.372 4.120 -0.002 0.000 0.282 681 V C 0.049 176.009 176.094 -0.223 0.000 1.031 681 V CA -0.607 61.562 62.300 -0.218 0.000 0.881 681 V CB 1.050 32.675 31.823 -0.330 0.000 0.982 681 V HN 0.524 nan 8.190 nan 0.000 0.451 682 E N 3.815 123.913 120.200 -0.171 0.000 2.158 682 E HA 0.456 4.805 4.350 -0.002 0.000 0.271 682 E C -1.239 175.314 176.600 -0.079 0.000 0.911 682 E CA -0.628 55.728 56.400 -0.074 0.000 0.767 682 E CB 2.670 32.381 29.700 0.018 0.000 1.120 682 E HN 0.398 nan 8.360 nan 0.000 0.405 683 V N 4.301 124.217 119.914 0.005 0.000 2.311 683 V HA 0.160 4.279 4.120 -0.002 0.000 0.275 683 V C -0.184 176.038 176.094 0.214 0.000 1.022 683 V CA -0.743 61.583 62.300 0.043 0.000 0.830 683 V CB 0.440 32.270 31.823 0.011 0.000 1.012 683 V HN 0.471 nan 8.190 nan 0.000 0.452 684 L N 3.999 125.300 121.223 0.130 0.000 2.326 684 L HA 0.371 4.709 4.340 -0.002 0.000 0.278 684 L C 0.440 177.426 176.870 0.194 0.000 1.092 684 L CA 0.034 54.942 54.840 0.114 0.000 0.810 684 L CB 0.265 42.280 42.059 -0.074 0.000 1.153 684 L HN 0.594 nan 8.230 nan 0.000 0.439 685 H N 2.765 121.868 119.070 0.054 0.000 2.934 685 H HA 0.254 4.809 4.556 -0.002 0.000 0.273 685 H C -0.508 174.641 175.328 -0.298 0.000 1.121 685 H CA -0.897 54.969 56.048 -0.303 0.000 1.451 685 H CB 0.718 30.347 29.762 -0.221 0.000 1.469 685 H HN 0.371 nan 8.280 nan 0.000 0.476 686 V N 6.693 126.434 119.914 -0.289 0.000 2.509 686 V HA -0.191 3.927 4.120 -0.002 0.000 0.297 686 V C 0.752 176.742 176.094 -0.174 0.000 1.014 686 V CA 0.394 62.568 62.300 -0.211 0.000 1.127 686 V CB 0.172 31.855 31.823 -0.234 0.000 0.925 686 V HN 1.066 nan 8.190 nan 0.000 0.480 687 N N 1.816 120.511 118.700 -0.008 0.000 2.909 687 N HA -0.162 4.577 4.740 -0.002 0.000 0.242 687 N C -0.222 175.222 175.510 -0.110 0.000 0.975 687 N CA 1.280 54.318 53.050 -0.020 0.000 0.921 687 N CB -0.706 37.764 38.487 -0.029 0.000 1.112 687 N HN 0.734 nan 8.380 nan 0.000 0.581 688 K N -0.427 119.875 120.400 -0.164 0.000 2.400 688 K HA 0.549 4.867 4.320 -0.002 0.000 0.246 688 K C -1.738 174.840 176.600 -0.036 0.000 0.995 688 K CA -1.411 54.757 56.287 -0.199 0.000 0.840 688 K CB 1.768 33.919 32.500 -0.582 0.000 1.293 688 K HN -0.237 nan 8.250 nan 0.000 0.445 689 P HA 0.007 nan 4.420 nan 0.000 0.245 689 P C -0.733 176.585 177.300 0.029 0.000 1.203 689 P CA 0.475 63.586 63.100 0.019 0.000 0.792 689 P CB 0.183 31.885 31.700 0.003 0.000 0.997 690 D N 0.944 121.387 120.400 0.073 0.000 2.385 690 D HA 0.377 5.016 4.640 -0.002 0.000 0.254 690 D C -0.073 176.253 176.300 0.044 0.000 1.053 690 D CA -0.427 53.576 54.000 0.004 0.000 0.992 690 D CB 2.057 42.888 40.800 0.052 0.000 1.145 690 D HN 0.148 nan 8.370 nan 0.000 0.523 691 K N -1.474 118.850 120.400 -0.127 0.000 2.615 691 K HA 0.421 4.740 4.320 -0.002 0.000 0.291 691 K C -1.691 174.776 176.600 -0.221 0.000 1.017 691 K CA -0.950 55.329 56.287 -0.014 0.000 0.882 691 K CB 0.803 33.340 32.500 0.061 0.000 1.522 691 K HN 0.357 nan 8.250 nan 0.000 0.412 692 Y N 0.705 121.087 120.300 0.137 0.000 2.420 692 Y HA 0.338 4.887 4.550 -0.003 0.000 0.334 692 Y C -0.235 175.696 175.900 0.051 0.000 1.094 692 Y CA -0.586 57.584 58.100 0.116 0.000 1.126 692 Y CB 2.347 40.852 38.460 0.074 0.000 1.217 692 Y HN 0.362 nan 8.280 nan 0.000 0.462 693 Q N 3.620 123.563 119.800 0.238 0.000 2.330 693 Q HA 0.628 4.966 4.340 -0.002 0.000 0.269 693 Q C -1.544 174.485 176.000 0.048 0.000 1.022 693 Q CA -0.716 55.131 55.803 0.073 0.000 0.796 693 Q CB 2.459 31.251 28.738 0.090 0.000 1.271 693 Q HN 0.562 nan 8.270 nan 0.000 0.450 694 L N 2.573 123.656 121.223 -0.232 0.000 2.341 694 L HA 0.525 4.863 4.340 -0.002 0.000 0.278 694 L C -0.381 176.340 176.870 -0.249 0.000 1.005 694 L CA -0.845 53.879 54.840 -0.193 0.000 0.818 694 L CB 1.407 43.039 42.059 -0.712 0.000 1.259 694 L HN 0.615 nan 8.230 nan 0.000 0.418 695 H N 5.711 124.978 119.070 0.328 0.000 2.340 695 H HA 0.340 4.895 4.556 -0.002 0.000 0.233 695 H C 0.018 175.533 175.328 0.313 0.000 1.435 695 H CA -0.155 56.077 56.048 0.307 0.000 1.389 695 H CB 1.359 31.305 29.762 0.307 0.000 1.491 695 H HN 0.574 nan 8.280 nan 0.000 0.518 696 L N 1.010 122.449 121.223 0.361 0.000 3.229 696 L HA 0.191 4.530 4.340 -0.002 0.000 0.286 696 L C 0.095 176.917 176.870 -0.079 0.000 1.239 696 L CA 0.009 54.908 54.840 0.099 0.000 1.035 696 L CB 0.397 42.397 42.059 -0.099 0.000 1.408 696 L HN 0.404 nan 8.230 nan 0.000 0.593 697 H N 0.194 119.373 119.070 0.181 0.000 2.524 697 H HA 0.300 4.855 4.556 -0.002 0.000 0.353 697 H C -0.095 175.298 175.328 0.108 0.000 1.136 697 H CA -0.295 55.825 56.048 0.121 0.000 1.193 697 H CB 2.053 31.886 29.762 0.119 0.000 1.558 697 H HN 0.102 nan 8.280 nan 0.000 0.515 698 E N 0.829 121.154 120.200 0.209 0.000 2.481 698 E HA 0.121 4.470 4.350 -0.002 0.000 0.198 698 E C 0.154 176.827 176.600 0.122 0.000 1.027 698 E CA 0.010 56.493 56.400 0.139 0.000 0.900 698 E CB 0.967 30.725 29.700 0.096 0.000 0.993 698 E HN 0.230 nan 8.360 nan 0.000 0.482 699 S N -0.838 114.945 115.700 0.137 0.000 2.819 699 S HA 0.265 4.733 4.470 -0.002 0.000 0.299 699 S C -0.774 173.866 174.600 0.068 0.000 1.192 699 S CA -0.883 57.372 58.200 0.092 0.000 0.847 699 S CB 0.797 64.040 63.200 0.073 0.000 1.224 699 S HN 0.240 nan 8.310 nan 0.000 0.537 700 C N 2.306 121.650 119.300 0.073 0.000 2.502 700 C HA 0.220 4.679 4.460 -0.002 0.000 0.404 700 C C 0.448 175.437 174.990 -0.001 0.000 1.409 700 C CA -0.587 58.499 59.018 0.114 0.000 1.648 700 C CB -1.283 26.622 27.740 0.275 0.000 2.571 700 C HN 0.485 nan 8.230 nan 0.000 0.601 701 V N 6.708 126.599 119.914 -0.037 0.000 2.372 701 V HA 0.061 4.180 4.120 -0.002 0.000 0.261 701 V C 0.961 177.075 176.094 0.032 0.000 1.055 701 V CA 0.335 62.535 62.300 -0.168 0.000 0.930 701 V CB 0.357 32.072 31.823 -0.180 0.000 1.031 701 V HN 0.817 nan 8.190 nan 0.000 0.479 702 L N 3.458 124.666 121.223 -0.024 0.000 2.249 702 L HA 0.151 4.489 4.340 -0.002 0.000 0.207 702 L C 1.042 177.910 176.870 -0.004 0.000 1.090 702 L CA 0.747 55.578 54.840 -0.015 0.000 0.802 702 L CB 0.204 42.200 42.059 -0.106 0.000 0.947 702 L HN 0.821 nan 8.230 nan 0.000 0.453 703 S N -1.101 114.597 115.700 -0.003 0.000 2.596 703 S HA 0.694 5.163 4.470 -0.002 0.000 0.270 703 S C -1.122 173.495 174.600 0.028 0.000 1.155 703 S CA -0.762 57.447 58.200 0.015 0.000 0.827 703 S CB 2.539 65.749 63.200 0.016 0.000 1.130 703 S HN 0.047 nan 8.310 nan 0.000 0.467 704 L N 0.463 121.703 121.223 0.028 0.000 2.556 704 L HA 0.868 5.206 4.340 -0.002 0.000 0.257 704 L C -2.117 174.755 176.870 0.003 0.000 0.955 704 L CA -0.474 54.384 54.840 0.030 0.000 0.850 704 L CB 2.044 44.085 42.059 -0.030 0.000 1.398 704 L HN 1.065 nan 8.230 nan 0.000 0.412 705 K N 2.839 123.233 120.400 -0.010 0.000 2.561 705 K HA 0.486 4.805 4.320 -0.002 0.000 0.254 705 K C -1.856 174.672 176.600 -0.120 0.000 0.942 705 K CA -0.306 55.957 56.287 -0.041 0.000 0.818 705 K CB 1.216 33.715 32.500 -0.002 0.000 1.306 705 K HN 0.353 nan 8.250 nan 0.000 0.435 706 F N 2.587 122.439 119.950 -0.163 0.000 2.459 706 F HA 0.444 4.970 4.527 -0.002 0.000 0.346 706 F C 1.105 176.650 175.800 -0.426 0.000 1.128 706 F CA 0.394 58.251 58.000 -0.238 0.000 1.268 706 F CB 1.120 39.960 39.000 -0.266 0.000 1.161 706 F HN 0.679 nan 8.300 nan 0.000 0.583 707 A N 3.354 125.907 122.820 -0.445 0.000 2.483 707 A HA 0.028 4.346 4.320 -0.002 0.000 0.238 707 A C 0.427 177.867 177.584 -0.241 0.000 1.070 707 A CA -0.175 51.528 52.037 -0.556 0.000 0.770 707 A CB -0.097 18.177 19.000 -1.210 0.000 1.008 707 A HN 0.853 nan 8.150 nan 0.000 0.497 708 Y N 1.177 121.428 120.300 -0.081 0.000 2.274 708 Y HA -0.236 4.312 4.550 -0.002 0.000 0.290 708 Y C 2.692 178.586 175.900 -0.010 0.000 1.145 708 Y CA 2.138 60.230 58.100 -0.013 0.000 1.203 708 Y CB -0.521 37.951 38.460 0.021 0.000 0.984 708 Y HN 0.855 nan 8.280 nan 0.000 0.533 709 C N -1.451 117.918 119.300 0.116 0.000 2.472 709 C HA 0.380 4.838 4.460 -0.002 0.000 0.278 709 C C 2.312 177.331 174.990 0.050 0.000 1.447 709 C CA 0.274 59.347 59.018 0.092 0.000 1.773 709 C CB -1.028 26.789 27.740 0.129 0.000 1.793 709 C HN 0.773 nan 8.230 nan 0.000 0.544 710 G N 0.798 109.597 108.800 -0.002 0.000 2.184 710 G HA2 -0.332 3.626 3.960 -0.002 0.000 0.264 710 G HA3 -0.332 3.626 3.960 -0.002 0.000 0.264 710 G C 0.875 175.854 174.900 0.132 0.000 0.975 710 G CA 0.794 45.894 45.100 -0.000 0.000 0.642 710 G HN 0.642 nan 8.290 nan 0.000 0.536 711 K N -0.749 119.742 120.400 0.151 0.000 2.418 711 K HA 0.176 4.495 4.320 -0.002 0.000 0.195 711 K C 0.912 177.705 176.600 0.320 0.000 1.035 711 K CA 1.001 57.422 56.287 0.223 0.000 1.003 711 K CB 0.102 32.767 32.500 0.274 0.000 0.793 711 K HN 0.743 nan 8.250 nan 0.000 0.494 712 W N 0.015 121.404 121.300 0.149 0.000 3.005 712 W HA 0.438 5.097 4.660 -0.002 0.000 0.343 712 W C -1.696 174.901 176.519 0.130 0.000 1.243 712 W CA -1.503 55.859 57.345 0.028 0.000 1.186 712 W CB 0.160 29.563 29.460 -0.095 0.000 1.453 712 W HN -0.155 nan 8.180 nan 0.000 0.575 713 F N 0.214 120.102 119.950 -0.105 0.000 2.779 713 F HA 0.784 5.310 4.527 -0.002 0.000 0.316 713 F C -1.143 174.613 175.800 -0.073 0.000 1.164 713 F CA -1.396 56.363 58.000 -0.401 0.000 0.924 713 F CB 0.687 39.081 39.000 -1.010 0.000 1.348 713 F HN 0.442 nan 8.300 nan 0.000 0.467 714 V N -0.159 119.775 119.914 0.033 0.000 2.960 714 V HA 0.960 5.078 4.120 -0.002 0.000 0.315 714 V C -0.646 175.576 176.094 0.214 0.000 1.087 714 V CA -0.300 62.012 62.300 0.020 0.000 0.982 714 V CB 1.138 32.964 31.823 0.006 0.000 1.039 714 V HN 1.426 nan 8.190 nan 0.000 0.437 715 S N 1.136 116.986 115.700 0.250 0.000 2.570 715 S HA 0.891 5.360 4.470 -0.002 0.000 0.286 715 S C -0.330 174.418 174.600 0.246 0.000 1.099 715 S CA -0.069 58.317 58.200 0.310 0.000 0.913 715 S CB 1.831 65.346 63.200 0.526 0.000 1.085 715 S HN 1.912 nan 8.310 nan 0.000 0.480 716 T N -1.233 113.391 114.554 0.116 0.000 2.876 716 T HA 0.821 5.169 4.350 -0.002 0.000 0.289 716 T C 0.047 174.692 174.700 -0.091 0.000 1.014 716 T CA -0.579 61.568 62.100 0.078 0.000 0.986 716 T CB 1.223 70.120 68.868 0.050 0.000 1.021 716 T HN 1.209 nan 8.240 nan 0.000 0.458 717 G N 0.955 109.746 108.800 -0.014 0.000 2.481 717 G HA2 0.461 4.420 3.960 -0.002 0.000 0.315 717 G HA3 0.461 4.420 3.960 -0.002 0.000 0.315 717 G C 0.326 175.221 174.900 -0.009 0.000 1.231 717 G CA -1.001 44.027 45.100 -0.121 0.000 0.968 717 G HN 0.897 nan 8.290 nan 0.000 0.482 718 K N 0.024 120.410 120.400 -0.025 0.000 2.360 718 K HA -0.128 4.190 4.320 -0.002 0.000 0.201 718 K C 1.488 178.105 176.600 0.028 0.000 1.046 718 K CA 1.722 58.005 56.287 -0.007 0.000 0.940 718 K CB 0.171 32.665 32.500 -0.010 0.000 0.748 718 K HN 0.583 nan 8.250 nan 0.000 0.465 719 D N -0.486 119.956 120.400 0.069 0.000 2.336 719 D HA -0.112 4.527 4.640 -0.002 0.000 0.229 719 D C -0.336 176.010 176.300 0.077 0.000 1.061 719 D CA 0.470 54.522 54.000 0.087 0.000 0.875 719 D CB -0.510 40.370 40.800 0.134 0.000 0.904 719 D HN 0.424 nan 8.370 nan 0.000 0.525 720 N N -1.485 117.257 118.700 0.069 0.000 3.002 720 N HA -0.142 4.597 4.740 -0.002 0.000 0.229 720 N C -0.700 174.850 175.510 0.066 0.000 0.927 720 N CA 0.067 53.149 53.050 0.053 0.000 0.980 720 N CB -1.170 37.338 38.487 0.035 0.000 1.077 720 N HN 0.230 nan 8.380 nan 0.000 0.572 721 L N 1.653 122.940 121.223 0.107 0.000 2.309 721 L HA 0.532 4.871 4.340 -0.002 0.000 0.282 721 L C -0.195 176.742 176.870 0.113 0.000 1.036 721 L CA -0.741 54.145 54.840 0.077 0.000 0.806 721 L CB 1.382 43.450 42.059 0.015 0.000 1.220 721 L HN 0.052 nan 8.230 nan 0.000 0.429 722 L N 4.217 125.453 121.223 0.022 0.000 2.262 722 L HA 0.380 4.718 4.340 -0.002 0.000 0.288 722 L C -0.683 176.081 176.870 -0.176 0.000 1.035 722 L CA 0.205 55.030 54.840 -0.025 0.000 0.820 722 L CB 0.602 42.621 42.059 -0.067 0.000 1.204 722 L HN 0.503 nan 8.230 nan 0.000 0.424 723 N N 3.986 122.517 118.700 -0.281 0.000 2.400 723 N HA 0.748 5.487 4.740 -0.002 0.000 0.288 723 N C -0.972 173.916 175.510 -1.036 0.000 1.024 723 N CA -0.608 52.006 53.050 -0.727 0.000 0.894 723 N CB 1.650 39.643 38.487 -0.823 0.000 1.173 723 N HN 0.762 nan 8.380 nan 0.000 0.487 724 A N 2.333 124.286 122.820 -1.446 0.000 2.305 724 A HA 0.635 4.953 4.320 -0.002 0.000 0.322 724 A C -1.486 175.332 177.584 -1.277 0.000 1.187 724 A CA -0.463 50.742 52.037 -1.387 0.000 0.825 724 A CB 0.327 18.073 19.000 -2.089 0.000 1.164 724 A HN 0.739 nan 8.150 nan 0.000 0.498 725 W N 1.091 121.899 121.300 -0.820 0.000 2.883 725 W HA 0.610 5.268 4.660 -0.003 0.000 0.335 725 W C 0.179 176.288 176.519 -0.684 0.000 1.083 725 W CA -0.733 56.088 57.345 -0.872 0.000 1.233 725 W CB 1.491 30.073 29.460 -1.462 0.000 1.412 725 W HN 0.710 nan 8.180 nan 0.000 0.490 726 R N 1.404 121.744 120.500 -0.266 0.000 2.442 726 R HA 0.322 4.661 4.340 -0.002 0.000 0.291 726 R C -0.036 176.020 176.300 -0.407 0.000 1.069 726 R CA 0.330 56.247 56.100 -0.306 0.000 1.022 726 R CB 0.328 30.375 30.300 -0.423 0.000 0.976 726 R HN 0.401 nan 8.270 nan 0.000 0.443 727 T N 7.993 122.408 114.554 -0.233 0.000 2.832 727 T HA 0.213 4.562 4.350 -0.002 0.000 0.296 727 T C -1.671 172.604 174.700 -0.708 0.000 0.968 727 T CA -1.012 60.937 62.100 -0.252 0.000 1.107 727 T CB 1.392 70.305 68.868 0.075 0.000 0.916 727 T HN 0.580 nan 8.240 nan 0.000 0.517 728 P HA 0.090 nan 4.420 nan 0.000 0.252 728 P C 0.759 177.349 177.300 -1.183 0.000 1.211 728 P CA 0.291 62.664 63.100 -1.212 0.000 0.824 728 P CB 0.082 30.404 31.700 -2.296 0.000 1.077 729 Y N -1.256 118.404 120.300 -1.066 0.000 2.529 729 Y HA 0.525 5.074 4.550 -0.002 0.000 0.290 729 Y C 1.435 177.027 175.900 -0.513 0.000 1.177 729 Y CA -0.401 56.908 58.100 -1.319 0.000 1.305 729 Y CB -1.396 36.529 38.460 -0.892 0.000 1.047 729 Y HN -0.008 nan 8.280 nan 0.000 0.522 730 G N 0.591 109.158 108.800 -0.388 0.000 2.225 730 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.264 730 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.264 730 G C 0.374 175.415 174.900 0.236 0.000 1.060 730 G CA -0.102 44.981 45.100 -0.028 0.000 0.833 730 G HN 0.996 nan 8.290 nan 0.000 0.498 731 A N -0.115 122.586 122.820 -0.199 0.000 2.531 731 A HA 0.568 4.887 4.320 -0.002 0.000 0.236 731 A C 1.101 178.620 177.584 -0.108 0.000 1.062 731 A CA 1.141 52.867 52.037 -0.518 0.000 0.760 731 A CB 0.494 18.863 19.000 -1.052 0.000 0.995 731 A HN 1.704 nan 8.150 nan 0.000 0.501 732 S N 1.921 117.618 115.700 -0.004 0.000 2.405 732 S HA 0.321 4.790 4.470 -0.002 0.000 0.291 732 S C 0.977 175.347 174.600 -0.383 0.000 1.137 732 S CA -0.552 57.408 58.200 -0.400 0.000 1.061 732 S CB -0.539 62.289 63.200 -0.621 0.000 1.001 732 S HN 0.491 nan 8.310 nan 0.000 0.507 733 I N 4.667 124.926 120.570 -0.518 0.000 2.480 733 I HA 0.184 4.352 4.170 -0.002 0.000 0.251 733 I C 0.191 176.113 176.117 -0.324 0.000 1.124 733 I CA 0.413 61.463 61.300 -0.416 0.000 1.444 733 I CB 0.090 37.792 38.000 -0.496 0.000 1.098 733 I HN 0.731 nan 8.210 nan 0.000 0.428 734 F N -1.209 118.459 119.950 -0.470 0.000 2.773 734 F HA 0.634 5.159 4.527 -0.003 0.000 0.314 734 F C -1.549 173.958 175.800 -0.488 0.000 1.160 734 F CA -1.278 56.467 58.000 -0.426 0.000 0.920 734 F CB 0.910 39.658 39.000 -0.420 0.000 1.323 734 F HN -0.273 nan 8.300 nan 0.000 0.457 735 Q N 0.930 120.683 119.800 -0.079 0.000 2.359 735 Q HA 0.613 4.951 4.340 -0.002 0.000 0.274 735 Q C -1.620 174.370 176.000 -0.016 0.000 1.074 735 Q CA -1.225 54.481 55.803 -0.161 0.000 0.810 735 Q CB 2.559 31.138 28.738 -0.265 0.000 1.342 735 Q HN 0.822 nan 8.270 nan 0.000 0.427 736 S N 1.444 117.130 115.700 -0.024 0.000 2.561 736 S HA 0.467 4.936 4.470 -0.002 0.000 0.303 736 S C -1.367 173.229 174.600 -0.007 0.000 1.110 736 S CA -0.687 57.498 58.200 -0.026 0.000 1.034 736 S CB 0.940 64.120 63.200 -0.033 0.000 1.010 736 S HN 0.487 nan 8.310 nan 0.000 0.482 737 K N 3.956 124.354 120.400 -0.004 0.000 2.253 737 K HA 0.387 4.706 4.320 -0.002 0.000 0.277 737 K C -0.052 176.566 176.600 0.029 0.000 1.053 737 K CA -0.168 56.123 56.287 0.006 0.000 0.892 737 K CB 0.542 33.037 32.500 -0.008 0.000 1.102 737 K HN 0.698 nan 8.250 nan 0.000 0.469 738 E N 1.372 121.598 120.200 0.045 0.000 2.292 738 E HA 0.072 4.420 4.350 -0.002 0.000 0.258 738 E C 0.625 177.238 176.600 0.021 0.000 1.115 738 E CA -0.138 56.288 56.400 0.043 0.000 0.929 738 E CB 1.025 30.764 29.700 0.065 0.000 1.161 738 E HN 0.766 nan 8.360 nan 0.000 0.453 739 S N -0.428 115.277 115.700 0.009 0.000 2.447 739 S HA -0.069 4.399 4.470 -0.002 0.000 0.233 739 S C 0.971 175.575 174.600 0.007 0.000 1.006 739 S CA 0.707 58.910 58.200 0.004 0.000 0.957 739 S CB 0.140 63.337 63.200 -0.004 0.000 0.773 739 S HN 0.314 nan 8.310 nan 0.000 0.507 740 S N -0.643 115.063 115.700 0.010 0.000 2.752 740 S HA 0.560 5.029 4.470 -0.002 0.000 0.284 740 S C -0.661 173.945 174.600 0.009 0.000 1.189 740 S CA -0.479 57.725 58.200 0.007 0.000 0.835 740 S CB 1.264 64.465 63.200 0.000 0.000 1.192 740 S HN 0.297 nan 8.310 nan 0.000 0.506 741 S N 0.798 116.497 115.700 -0.001 0.000 2.642 741 S HA 0.153 4.622 4.470 -0.002 0.000 0.308 741 S C -0.546 174.049 174.600 -0.008 0.000 1.255 741 S CA 0.015 58.210 58.200 -0.010 0.000 1.057 741 S CB -0.431 62.748 63.200 -0.035 0.000 0.785 741 S HN 0.528 nan 8.310 nan 0.000 0.500 742 V N 8.023 127.937 119.914 0.001 0.000 2.311 742 V HA 0.256 4.374 4.120 -0.002 0.000 0.275 742 V C 0.632 176.716 176.094 -0.018 0.000 1.022 742 V CA -0.360 61.946 62.300 0.010 0.000 0.830 742 V CB 1.183 33.034 31.823 0.046 0.000 1.012 742 V HN 0.828 nan 8.190 nan 0.000 0.452 743 L N 3.485 124.687 121.223 -0.035 0.000 2.375 743 L HA 0.197 4.535 4.340 -0.002 0.000 0.215 743 L C 1.033 177.875 176.870 -0.046 0.000 1.108 743 L CA 0.889 55.687 54.840 -0.069 0.000 0.830 743 L CB 0.188 42.190 42.059 -0.095 0.000 0.959 743 L HN 0.846 nan 8.230 nan 0.000 0.457 744 S N -1.894 113.800 115.700 -0.009 0.000 2.570 744 S HA 0.726 5.195 4.470 -0.002 0.000 0.270 744 S C -0.746 173.881 174.600 0.045 0.000 1.149 744 S CA -0.959 57.251 58.200 0.016 0.000 0.837 744 S CB 1.735 64.946 63.200 0.019 0.000 1.124 744 S HN 0.146 nan 8.310 nan 0.000 0.465 745 C N -0.301 119.035 119.300 0.060 0.000 3.288 745 C HA 0.952 5.411 4.460 -0.002 0.000 0.318 745 C C -1.681 173.368 174.990 0.098 0.000 1.356 745 C CA -0.507 58.562 59.018 0.084 0.000 1.359 745 C CB 0.877 28.664 27.740 0.078 0.000 1.688 745 C HN 1.046 nan 8.230 nan 0.000 0.467 746 D N -0.440 120.034 120.400 0.124 0.000 2.596 746 D HA 0.732 5.371 4.640 -0.002 0.000 0.234 746 D C -1.317 175.087 176.300 0.173 0.000 1.181 746 D CA -0.402 53.685 54.000 0.147 0.000 0.856 746 D CB 1.905 42.805 40.800 0.167 0.000 1.498 746 D HN 0.740 nan 8.370 nan 0.000 0.446 747 I N 1.411 122.100 120.570 0.199 0.000 2.474 747 I HA 0.299 4.468 4.170 -0.002 0.000 0.294 747 I C 0.636 176.960 176.117 0.345 0.000 1.005 747 I CA -0.860 60.588 61.300 0.247 0.000 1.113 747 I CB 1.911 39.998 38.000 0.145 0.000 1.289 747 I HN 0.356 nan 8.210 nan 0.000 0.436 748 S N 4.011 119.896 115.700 0.308 0.000 2.584 748 S HA 0.080 4.548 4.470 -0.002 0.000 0.270 748 S C 1.256 175.911 174.600 0.093 0.000 1.346 748 S CA -0.533 57.805 58.200 0.229 0.000 1.018 748 S CB 1.430 64.796 63.200 0.277 0.000 0.899 748 S HN 0.598 nan 8.310 nan 0.000 0.542 749 V N -1.229 118.562 119.914 -0.206 0.000 2.759 749 V HA -0.088 4.031 4.120 -0.002 0.000 0.256 749 V C 1.474 177.399 176.094 -0.282 0.000 1.080 749 V CA 1.693 63.560 62.300 -0.722 0.000 1.101 749 V CB -1.392 30.049 31.823 -0.637 0.000 0.698 749 V HN 0.938 nan 8.190 nan 0.000 0.477 750 D N -1.260 119.120 120.400 -0.033 0.000 2.340 750 D HA 0.013 4.652 4.640 -0.002 0.000 0.220 750 D C 0.779 177.167 176.300 0.146 0.000 1.039 750 D CA 0.624 54.659 54.000 0.058 0.000 0.866 750 D CB -0.430 40.425 40.800 0.090 0.000 0.913 750 D HN 0.431 nan 8.370 nan 0.000 0.523 751 D N -0.405 120.127 120.400 0.221 0.000 3.076 751 D HA -0.172 4.467 4.640 -0.002 0.000 0.218 751 D C 0.731 177.279 176.300 0.413 0.000 1.156 751 D CA 0.810 55.024 54.000 0.357 0.000 0.921 751 D CB -1.114 39.918 40.800 0.386 0.000 1.113 751 D HN 0.427 nan 8.370 nan 0.000 0.418 752 K N -1.223 119.312 120.400 0.225 0.000 2.352 752 K HA 0.074 4.392 4.320 -0.002 0.000 0.194 752 K C 0.161 176.473 176.600 -0.481 0.000 1.038 752 K CA 0.606 56.854 56.287 -0.064 0.000 1.023 752 K CB 0.601 32.976 32.500 -0.209 0.000 0.840 752 K HN 0.209 nan 8.250 nan 0.000 0.519 753 Y N -0.099 120.321 120.300 0.201 0.000 2.524 753 Y HA 0.452 5.001 4.550 -0.002 0.000 0.347 753 Y C -0.404 175.614 175.900 0.197 0.000 1.005 753 Y CA -1.142 57.055 58.100 0.162 0.000 1.025 753 Y CB 1.638 40.165 38.460 0.113 0.000 1.275 753 Y HN -0.234 nan 8.280 nan 0.000 0.460 754 I N 2.777 123.559 120.570 0.353 0.000 2.509 754 I HA 0.592 4.761 4.170 -0.002 0.000 0.293 754 I C -1.107 175.205 176.117 0.325 0.000 1.020 754 I CA -1.082 60.396 61.300 0.297 0.000 1.088 754 I CB 1.907 40.031 38.000 0.207 0.000 1.267 754 I HN 0.230 nan 8.210 nan 0.000 0.430 755 V N 3.706 123.766 119.914 0.242 0.000 2.604 755 V HA 0.594 4.712 4.120 -0.002 0.000 0.305 755 V C -0.058 176.140 176.094 0.174 0.000 1.043 755 V CA -0.449 61.965 62.300 0.191 0.000 0.888 755 V CB 2.196 34.085 31.823 0.110 0.000 0.995 755 V HN 0.888 nan 8.190 nan 0.000 0.429 756 T N 0.849 115.508 114.554 0.174 0.000 2.887 756 T HA 0.785 5.134 4.350 -0.002 0.000 0.288 756 T C -0.012 174.724 174.700 0.061 0.000 1.021 756 T CA -0.564 61.615 62.100 0.131 0.000 1.000 756 T CB 1.896 70.878 68.868 0.190 0.000 1.034 756 T HN 0.942 nan 8.240 nan 0.000 0.467 757 G N 0.321 109.144 108.800 0.038 0.000 2.371 757 G HA2 0.535 4.494 3.960 -0.002 0.000 0.326 757 G HA3 0.535 4.494 3.960 -0.002 0.000 0.326 757 G C -0.729 174.169 174.900 -0.005 0.000 1.127 757 G CA -0.647 44.455 45.100 0.003 0.000 0.885 757 G HN 0.848 nan 8.290 nan 0.000 0.477 758 S N 0.123 115.812 115.700 -0.017 0.000 2.532 758 S HA 0.570 5.039 4.470 -0.002 0.000 0.301 758 S C 1.480 176.066 174.600 -0.023 0.000 1.083 758 S CA 0.090 58.281 58.200 -0.014 0.000 1.025 758 S CB 1.519 64.712 63.200 -0.012 0.000 1.056 758 S HN 0.881 nan 8.310 nan 0.000 0.494 759 G N 1.668 110.452 108.800 -0.026 0.000 2.498 759 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.219 759 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.219 759 G C 0.562 175.459 174.900 -0.005 0.000 1.119 759 G CA 0.392 45.476 45.100 -0.027 0.000 0.766 759 G HN 0.722 nan 8.290 nan 0.000 0.552 760 D N 0.581 120.981 120.400 -0.001 0.000 2.325 760 D HA 0.125 4.763 4.640 -0.002 0.000 0.234 760 D C 0.592 176.903 176.300 0.020 0.000 1.122 760 D CA -0.006 53.999 54.000 0.008 0.000 0.850 760 D CB -0.146 40.655 40.800 0.001 0.000 0.921 760 D HN 0.288 nan 8.370 nan 0.000 0.513 761 K N -0.055 120.361 120.400 0.027 0.000 3.161 761 K HA -0.235 4.083 4.320 -0.002 0.000 0.270 761 K C -0.076 176.565 176.600 0.070 0.000 1.115 761 K CA 0.617 56.939 56.287 0.059 0.000 0.789 761 K CB -1.592 30.958 32.500 0.083 0.000 1.256 761 K HN 0.390 nan 8.250 nan 0.000 0.492 762 K N -1.815 118.599 120.400 0.024 0.000 2.533 762 K HA 0.831 5.149 4.320 -0.002 0.000 0.284 762 K C -1.367 175.196 176.600 -0.062 0.000 1.025 762 K CA -0.872 55.405 56.287 -0.018 0.000 0.900 762 K CB 1.916 34.384 32.500 -0.053 0.000 1.519 762 K HN 0.064 nan 8.250 nan 0.000 0.432 763 A N 0.529 123.258 122.820 -0.152 0.000 2.384 763 A HA 0.752 5.071 4.320 -0.002 0.000 0.312 763 A C -1.098 176.361 177.584 -0.208 0.000 1.113 763 A CA -0.747 51.197 52.037 -0.156 0.000 0.779 763 A CB 1.924 20.813 19.000 -0.186 0.000 1.307 763 A HN 0.597 nan 8.150 nan 0.000 0.436 764 T N 0.909 115.371 114.554 -0.153 0.000 2.824 764 T HA 0.542 4.891 4.350 -0.002 0.000 0.282 764 T C -0.682 173.898 174.700 -0.200 0.000 0.993 764 T CA -0.332 61.620 62.100 -0.246 0.000 0.967 764 T CB 1.335 70.012 68.868 -0.319 0.000 0.960 764 T HN 0.488 nan 8.240 nan 0.000 0.441 765 V N 3.851 123.616 119.914 -0.247 0.000 2.427 765 V HA 0.458 4.577 4.120 -0.002 0.000 0.286 765 V C -1.130 174.875 176.094 -0.149 0.000 1.034 765 V CA -0.797 61.445 62.300 -0.096 0.000 0.893 765 V CB 0.615 32.385 31.823 -0.089 0.000 0.982 765 V HN 0.793 nan 8.190 nan 0.000 0.452 766 Y N 1.937 122.257 120.300 0.033 0.000 2.364 766 Y HA 0.436 4.984 4.550 -0.002 0.000 0.340 766 Y C 0.368 176.291 175.900 0.038 0.000 0.975 766 Y CA -0.747 57.333 58.100 -0.034 0.000 1.089 766 Y CB 1.527 39.913 38.460 -0.123 0.000 1.192 766 Y HN 0.643 nan 8.280 nan 0.000 0.454 767 E N 2.599 122.858 120.200 0.099 0.000 2.229 767 E HA 0.354 4.703 4.350 -0.002 0.000 0.283 767 E C -1.207 175.251 176.600 -0.237 0.000 1.030 767 E CA -0.504 55.835 56.400 -0.103 0.000 0.836 767 E CB 0.847 30.513 29.700 -0.058 0.000 1.068 767 E HN 0.473 nan 8.360 nan 0.000 0.401 768 V N 6.663 126.382 119.914 -0.326 0.000 2.415 768 V HA 0.065 4.183 4.120 -0.002 0.000 0.267 768 V C 0.259 176.028 176.094 -0.541 0.000 1.042 768 V CA -0.292 61.736 62.300 -0.453 0.000 1.000 768 V CB 0.355 31.957 31.823 -0.367 0.000 1.015 768 V HN 0.605 nan 8.190 nan 0.000 0.478 769 I N 6.489 126.749 120.570 -0.516 0.000 2.312 769 I HA 0.371 4.540 4.170 -0.002 0.000 0.291 769 I C 0.060 175.924 176.117 -0.423 0.000 1.031 769 I CA -0.339 60.769 61.300 -0.319 0.000 1.293 769 I CB 0.039 37.970 38.000 -0.115 0.000 1.403 769 I HN 0.482 nan 8.210 nan 0.000 0.484 770 Y N 0.000 120.267 120.300 -0.054 0.000 2.660 770 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 770 Y CA 0.000 58.072 58.100 -0.046 0.000 1.940 770 Y CB 0.000 38.444 38.460 -0.026 0.000 1.050 770 Y HN 0.000 nan 8.280 nan 0.000 0.758