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 1idn_1_2 DATA FIRST_RESID 433 DATA SEQUENCE SDIAFLIDGS GSIIPHDFRR MKEFVSTVME QLKKSKTLFS LMQYSEEFRI DATA SEQUENCE HFTFKEFQNN PNPRSLVKPI TQLLGRTHTA TGIRKVVREL FNITNGARKN DATA SEQUENCE AFKILVVITD GEKFGDPLGY EDVIPEADRE GVIRYVIGVG DAFRSEKSRQ DATA SEQUENCE ELNTIASKPP RDHVFQVNNF EALKTIQNQL REKIFAIEG 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 433 S HA 0.000 nan 4.470 nan 0.000 0.327 433 S C 0.000 174.499 174.600 -0.168 0.000 1.055 433 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 433 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 434 D N 2.712 123.031 120.400 -0.135 0.000 2.500 434 D HA 0.377 5.016 4.640 -0.003 0.000 0.219 434 D C -0.369 176.023 176.300 0.154 0.000 1.137 434 D CA 0.003 53.824 54.000 -0.297 0.000 0.946 434 D CB 0.306 40.804 40.800 -0.503 0.000 1.022 434 D HN 0.397 nan 8.370 nan 0.000 0.518 435 I N 1.635 122.273 120.570 0.114 0.000 2.315 435 I HA 0.482 4.650 4.170 -0.003 0.000 0.291 435 I C 0.290 176.619 176.117 0.353 0.000 1.006 435 I CA -0.616 60.783 61.300 0.164 0.000 1.265 435 I CB 1.376 39.325 38.000 -0.084 0.000 1.387 435 I HN 0.166 nan 8.210 nan 0.000 0.475 436 A N 6.689 129.667 122.820 0.262 0.000 2.401 436 A HA 0.844 5.162 4.320 -0.003 0.000 0.310 436 A C -1.275 176.287 177.584 -0.036 0.000 1.075 436 A CA -0.388 51.699 52.037 0.083 0.000 0.746 436 A CB 1.042 19.936 19.000 -0.177 0.000 1.277 436 A HN 0.506 nan 8.150 nan 0.000 0.425 437 F N 0.822 120.790 119.950 0.030 0.000 2.458 437 F HA 0.565 5.090 4.527 -0.003 0.000 0.336 437 F C -0.170 175.668 175.800 0.064 0.000 1.114 437 F CA -0.608 57.434 58.000 0.069 0.000 0.987 437 F CB 2.098 41.130 39.000 0.054 0.000 1.130 437 F HN 0.378 nan 8.300 nan 0.000 0.458 438 L N 6.374 127.785 121.223 0.314 0.000 2.301 438 L HA 0.573 4.911 4.340 -0.003 0.000 0.278 438 L C -0.554 176.564 176.870 0.413 0.000 1.022 438 L CA -0.437 54.599 54.840 0.327 0.000 0.854 438 L CB 0.196 42.418 42.059 0.272 0.000 1.226 438 L HN 0.481 nan 8.230 nan 0.000 0.429 439 I N 0.142 120.927 120.570 0.358 0.000 2.412 439 I HA 0.489 4.657 4.170 -0.003 0.000 0.296 439 I C -0.414 175.743 176.117 0.068 0.000 0.987 439 I CA -0.792 60.651 61.300 0.239 0.000 1.180 439 I CB 1.628 39.705 38.000 0.128 0.000 1.340 439 I HN 0.384 nan 8.210 nan 0.000 0.455 440 D N 5.008 125.351 120.400 -0.095 0.000 2.344 440 D HA 0.203 4.841 4.640 -0.003 0.000 0.253 440 D C 0.725 176.966 176.300 -0.099 0.000 1.255 440 D CA -0.015 53.735 54.000 -0.416 0.000 0.894 440 D CB 1.431 42.154 40.800 -0.129 0.000 1.067 440 D HN 0.863 nan 8.370 nan 0.000 0.492 441 G N 2.626 111.338 108.800 -0.146 0.000 3.702 441 G HA2 0.084 4.043 3.960 -0.003 0.000 0.288 441 G HA3 0.084 4.043 3.960 -0.003 0.000 0.288 441 G C 0.241 175.060 174.900 -0.136 0.000 1.193 441 G CA -0.406 44.696 45.100 0.004 0.000 0.952 441 G HN 0.377 nan 8.290 nan 0.000 0.544 442 S N 0.003 115.633 115.700 -0.117 0.000 2.533 442 S HA 0.332 4.800 4.470 -0.003 0.000 0.282 442 S C 1.470 176.012 174.600 -0.098 0.000 1.304 442 S CA 0.090 58.236 58.200 -0.091 0.000 1.063 442 S CB 1.486 64.666 63.200 -0.034 0.000 0.881 442 S HN 0.391 nan 8.310 nan 0.000 0.493 443 G N 1.442 110.178 108.800 -0.107 0.000 3.318 443 G HA2 0.077 4.036 3.960 -0.003 0.000 0.230 443 G HA3 0.077 4.036 3.960 -0.003 0.000 0.230 443 G C 0.903 175.754 174.900 -0.081 0.000 1.317 443 G CA 0.136 45.168 45.100 -0.114 0.000 1.197 443 G HN 0.729 nan 8.290 nan 0.000 0.514 444 S N -0.874 114.789 115.700 -0.062 0.000 2.520 444 S HA 0.298 4.767 4.470 -0.003 0.000 0.219 444 S C 0.632 175.222 174.600 -0.015 0.000 1.028 444 S CA -0.325 57.853 58.200 -0.036 0.000 0.921 444 S CB 0.323 63.508 63.200 -0.025 0.000 0.844 444 S HN 0.177 nan 8.310 nan 0.000 0.495 445 I N 4.546 125.089 120.570 -0.045 0.000 2.306 445 I HA 0.346 4.514 4.170 -0.003 0.000 0.288 445 I C 0.023 176.045 176.117 -0.159 0.000 1.036 445 I CA -1.055 60.183 61.300 -0.103 0.000 1.221 445 I CB 1.129 39.059 38.000 -0.117 0.000 1.385 445 I HN 0.338 nan 8.210 nan 0.000 0.472 446 I N 6.375 126.840 120.570 -0.176 0.000 2.683 446 I HA 0.132 4.300 4.170 -0.003 0.000 0.286 446 I C -1.297 174.670 176.117 -0.250 0.000 1.175 446 I CA -1.294 59.895 61.300 -0.184 0.000 1.429 446 I CB 0.016 37.927 38.000 -0.148 0.000 1.371 446 I HN 0.365 nan 8.210 nan 0.000 0.569 447 P HA -0.349 nan 4.420 nan 0.000 0.225 447 P C 1.358 178.681 177.300 0.039 0.000 1.154 447 P CA 2.577 65.663 63.100 -0.024 0.000 0.933 447 P CB -0.591 31.122 31.700 0.023 0.000 0.790 448 H N -0.490 118.583 119.070 0.005 0.000 2.333 448 H HA -0.044 4.510 4.556 -0.003 0.000 0.302 448 H C 1.392 176.701 175.328 -0.033 0.000 1.075 448 H CA 1.558 57.608 56.048 0.003 0.000 1.348 448 H CB -1.411 28.356 29.762 0.009 0.000 1.393 448 H HN 0.093 nan 8.280 nan 0.000 0.509 449 D N 0.614 120.599 120.400 -0.692 0.000 2.182 449 D HA -0.126 4.513 4.640 -0.003 0.000 0.201 449 D C 1.789 177.672 176.300 -0.695 0.000 0.986 449 D CA 1.111 54.762 54.000 -0.582 0.000 0.847 449 D CB -0.502 39.940 40.800 -0.597 0.000 0.942 449 D HN 0.360 nan 8.370 nan 0.000 0.467 450 F N 0.353 119.952 119.950 -0.585 0.000 2.558 450 F HA 0.103 4.628 4.527 -0.003 0.000 0.298 450 F C 2.055 177.708 175.800 -0.245 0.000 1.119 450 F CA 0.379 58.117 58.000 -0.437 0.000 1.451 450 F CB 0.239 39.054 39.000 -0.308 0.000 1.091 450 F HN -0.266 nan 8.300 nan 0.000 0.563 451 R N 0.704 121.163 120.500 -0.067 0.000 2.080 451 R HA 0.047 4.385 4.340 -0.003 0.000 0.222 451 R C 2.241 178.481 176.300 -0.101 0.000 1.107 451 R CA 1.425 57.498 56.100 -0.045 0.000 0.980 451 R CB -0.398 29.935 30.300 0.054 0.000 0.879 451 R HN 0.172 nan 8.270 nan 0.000 0.439 452 R N -0.177 120.282 120.500 -0.068 0.000 2.081 452 R HA -0.095 4.243 4.340 -0.003 0.000 0.235 452 R C 2.376 178.681 176.300 0.009 0.000 1.131 452 R CA 1.959 58.066 56.100 0.012 0.000 0.960 452 R CB -0.512 29.842 30.300 0.089 0.000 0.856 452 R HN 0.301 nan 8.270 nan 0.000 0.436 453 M N 1.240 120.773 119.600 -0.112 0.000 2.065 453 M HA -0.256 4.222 4.480 -0.003 0.000 0.259 453 M C 2.285 178.498 176.300 -0.146 0.000 1.069 453 M CA 1.839 57.075 55.300 -0.107 0.000 1.110 453 M CB -0.101 32.322 32.600 -0.296 0.000 1.328 453 M HN -0.034 nan 8.290 nan 0.000 0.405 454 K N -0.180 120.017 120.400 -0.338 0.000 2.063 454 K HA -0.266 4.052 4.320 -0.003 0.000 0.208 454 K C 1.879 178.381 176.600 -0.163 0.000 1.048 454 K CA 2.042 58.141 56.287 -0.314 0.000 0.928 454 K CB -0.163 32.117 32.500 -0.365 0.000 0.713 454 K HN 0.360 nan 8.250 nan 0.000 0.442 455 E N 0.394 120.537 120.200 -0.095 0.000 2.051 455 E HA -0.209 4.140 4.350 -0.003 0.000 0.192 455 E C 1.695 178.270 176.600 -0.043 0.000 0.991 455 E CA 1.498 57.866 56.400 -0.053 0.000 0.799 455 E CB -0.510 29.182 29.700 -0.012 0.000 0.748 455 E HN 0.368 nan 8.360 nan 0.000 0.449 456 F N 0.354 120.232 119.950 -0.119 0.000 2.065 456 F HA -0.256 4.269 4.527 -0.003 0.000 0.298 456 F C 2.122 177.816 175.800 -0.177 0.000 1.112 456 F CA 1.918 59.852 58.000 -0.110 0.000 1.212 456 F CB -0.572 38.392 39.000 -0.060 0.000 0.975 456 F HN -0.035 nan 8.300 nan 0.000 0.476 457 V N -0.313 119.546 119.914 -0.091 0.000 2.324 457 V HA -0.367 3.752 4.120 -0.003 0.000 0.250 457 V C 2.500 178.300 176.094 -0.490 0.000 1.060 457 V CA 2.190 64.251 62.300 -0.398 0.000 1.042 457 V CB -1.152 30.435 31.823 -0.393 0.000 0.650 457 V HN 0.409 nan 8.190 nan 0.000 0.450 458 S N -0.355 115.148 115.700 -0.329 0.000 2.356 458 S HA -0.216 4.253 4.470 -0.003 0.000 0.223 458 S C 2.087 176.519 174.600 -0.280 0.000 1.032 458 S CA 2.040 60.076 58.200 -0.274 0.000 1.005 458 S CB -0.478 62.615 63.200 -0.179 0.000 0.867 458 S HN 0.730 nan 8.310 nan 0.000 0.449 459 T N 2.091 116.473 114.554 -0.287 0.000 2.708 459 T HA -0.073 4.275 4.350 -0.003 0.000 0.266 459 T C 1.934 176.453 174.700 -0.302 0.000 1.037 459 T CA 1.369 63.309 62.100 -0.266 0.000 1.146 459 T CB -0.548 68.164 68.868 -0.261 0.000 0.865 459 T HN 0.192 nan 8.240 nan 0.000 0.435 460 V N 1.608 121.265 119.914 -0.427 0.000 2.490 460 V HA -0.186 3.932 4.120 -0.003 0.000 0.250 460 V C 2.460 178.435 176.094 -0.198 0.000 1.061 460 V CA 1.579 63.687 62.300 -0.319 0.000 1.064 460 V CB -0.701 30.921 31.823 -0.334 0.000 0.670 460 V HN 0.505 nan 8.190 nan 0.000 0.461 461 M N -0.699 118.695 119.600 -0.343 0.000 2.159 461 M HA -0.186 4.292 4.480 -0.003 0.000 0.263 461 M C 2.159 178.300 176.300 -0.264 0.000 1.063 461 M CA 1.831 56.783 55.300 -0.580 0.000 1.110 461 M CB -0.434 31.641 32.600 -0.874 0.000 1.374 461 M HN 0.398 nan 8.290 nan 0.000 0.411 462 E N -0.011 120.098 120.200 -0.151 0.000 2.076 462 E HA -0.156 4.193 4.350 -0.003 0.000 0.190 462 E C 2.045 178.665 176.600 0.034 0.000 0.979 462 E CA 0.818 57.200 56.400 -0.030 0.000 0.807 462 E CB -0.077 29.591 29.700 -0.053 0.000 0.761 462 E HN 0.594 nan 8.360 nan 0.000 0.454 463 Q N 0.184 119.975 119.800 -0.014 0.000 2.230 463 Q HA -0.038 4.300 4.340 -0.003 0.000 0.202 463 Q C 1.952 178.029 176.000 0.128 0.000 0.963 463 Q CA 0.792 56.610 55.803 0.024 0.000 0.866 463 Q CB 0.191 28.887 28.738 -0.069 0.000 0.931 463 Q HN 0.311 nan 8.270 nan 0.000 0.452 464 L N 0.049 121.346 121.223 0.122 0.000 2.616 464 L HA 0.137 4.475 4.340 -0.003 0.000 0.229 464 L C 0.839 177.995 176.870 0.476 0.000 1.110 464 L CA -0.129 54.847 54.840 0.228 0.000 0.884 464 L CB 0.229 42.384 42.059 0.160 0.000 1.115 464 L HN -0.045 nan 8.230 nan 0.000 0.481 465 K N 2.353 123.009 120.400 0.425 0.000 2.250 465 K HA 0.007 4.326 4.320 -0.003 0.000 0.277 465 K C 0.398 177.195 176.600 0.328 0.000 1.091 465 K CA 0.130 56.701 56.287 0.473 0.000 1.046 465 K CB 0.322 33.087 32.500 0.443 0.000 0.982 465 K HN 0.166 nan 8.250 nan 0.000 0.429 466 K N 0.503 121.072 120.400 0.282 0.000 3.054 466 K HA -0.010 4.309 4.320 -0.003 0.000 0.348 466 K C 1.626 178.312 176.600 0.144 0.000 1.024 466 K CA 0.611 56.995 56.287 0.162 0.000 1.316 466 K CB 0.009 32.571 32.500 0.103 0.000 1.328 466 K HN 0.589 nan 8.250 nan 0.000 0.534 467 S N 0.100 115.858 115.700 0.098 0.000 2.620 467 S HA 0.067 4.535 4.470 -0.003 0.000 0.234 467 S C 1.427 176.088 174.600 0.101 0.000 1.064 467 S CA 0.024 58.280 58.200 0.093 0.000 0.920 467 S CB -0.030 63.204 63.200 0.057 0.000 0.826 467 S HN 0.275 nan 8.310 nan 0.000 0.557 468 K N 1.829 122.272 120.400 0.072 0.000 2.437 468 K HA 0.259 4.578 4.320 -0.003 0.000 0.198 468 K C -0.364 176.259 176.600 0.038 0.000 1.024 468 K CA 0.004 56.327 56.287 0.059 0.000 1.148 468 K CB 0.198 32.720 32.500 0.038 0.000 0.860 468 K HN 0.288 nan 8.250 nan 0.000 0.515 469 T N 1.633 116.210 114.554 0.038 0.000 2.907 469 T HA 0.327 4.675 4.350 -0.003 0.000 0.298 469 T C -0.079 174.565 174.700 -0.094 0.000 1.017 469 T CA -0.015 62.031 62.100 -0.091 0.000 1.118 469 T CB 0.752 69.562 68.868 -0.097 0.000 0.948 469 T HN 0.046 nan 8.240 nan 0.000 0.531 470 L N 2.795 123.863 121.223 -0.257 0.000 2.354 470 L HA 0.709 5.048 4.340 -0.003 0.000 0.264 470 L C -1.141 175.599 176.870 -0.216 0.000 1.008 470 L CA -0.969 53.844 54.840 -0.045 0.000 0.819 470 L CB 1.768 43.910 42.059 0.139 0.000 1.339 470 L HN 0.576 nan 8.230 nan 0.000 0.420 471 F N -0.127 119.822 119.950 -0.002 0.000 2.603 471 F HA 0.675 5.200 4.527 -0.003 0.000 0.317 471 F C 0.054 175.717 175.800 -0.228 0.000 1.066 471 F CA -0.718 57.228 58.000 -0.089 0.000 0.941 471 F CB 2.306 41.079 39.000 -0.378 0.000 1.291 471 F HN 0.288 nan 8.300 nan 0.000 0.472 472 S N 1.876 117.398 115.700 -0.297 0.000 2.536 472 S HA 0.802 5.271 4.470 -0.003 0.000 0.271 472 S C -2.203 171.980 174.600 -0.694 0.000 1.134 472 S CA -0.440 57.247 58.200 -0.856 0.000 0.897 472 S CB 1.463 63.872 63.200 -1.319 0.000 1.094 472 S HN 0.648 nan 8.310 nan 0.000 0.473 473 L N 5.130 125.775 121.223 -0.964 0.000 2.422 473 L HA 0.866 5.204 4.340 -0.003 0.000 0.264 473 L C -1.052 175.710 176.870 -0.181 0.000 0.984 473 L CA -0.443 54.135 54.840 -0.437 0.000 0.819 473 L CB 1.892 43.720 42.059 -0.386 0.000 1.330 473 L HN 0.920 nan 8.230 nan 0.000 0.410 474 M N 2.348 121.955 119.600 0.013 0.000 2.501 474 M HA 0.596 5.074 4.480 -0.003 0.000 0.293 474 M C -1.481 174.971 176.300 0.253 0.000 1.192 474 M CA -0.633 54.732 55.300 0.109 0.000 0.886 474 M CB 2.054 34.701 32.600 0.078 0.000 1.710 474 M HN 0.620 nan 8.290 nan 0.000 0.457 475 Q N 2.779 122.749 119.800 0.283 0.000 2.333 475 Q HA 0.566 4.904 4.340 -0.003 0.000 0.267 475 Q C -2.183 173.987 176.000 0.283 0.000 1.012 475 Q CA -0.731 55.247 55.803 0.292 0.000 0.824 475 Q CB 1.860 30.818 28.738 0.367 0.000 1.290 475 Q HN 0.812 nan 8.270 nan 0.000 0.449 476 Y N 1.379 121.795 120.300 0.194 0.000 2.499 476 Y HA 0.789 5.338 4.550 -0.002 0.000 0.347 476 Y C -0.585 175.296 175.900 -0.031 0.000 0.987 476 Y CA -0.302 57.886 58.100 0.148 0.000 1.044 476 Y CB 1.707 40.418 38.460 0.419 0.000 1.245 476 Y HN 0.704 nan 8.280 nan 0.000 0.461 477 S N 1.343 116.937 115.700 -0.177 0.000 4.244 477 S HA 0.187 4.655 4.470 -0.003 0.000 0.239 477 S C 0.482 174.771 174.600 -0.519 0.000 1.097 477 S CA -0.071 57.993 58.200 -0.226 0.000 1.376 477 S CB 0.203 63.257 63.200 -0.243 0.000 1.691 477 S HN 0.824 nan 8.310 nan 0.000 0.661 478 E N 0.970 120.829 120.200 -0.569 0.000 2.385 478 E HA 0.252 4.600 4.350 -0.003 0.000 0.194 478 E C 0.070 176.196 176.600 -0.789 0.000 1.013 478 E CA 0.283 56.167 56.400 -0.859 0.000 0.866 478 E CB -0.014 29.418 29.700 -0.447 0.000 0.832 478 E HN 0.629 nan 8.360 nan 0.000 0.500 479 E N 0.003 119.792 120.200 -0.686 0.000 2.281 479 E HA 0.542 4.890 4.350 -0.003 0.000 0.262 479 E C -1.276 174.886 176.600 -0.730 0.000 0.933 479 E CA -0.854 55.232 56.400 -0.523 0.000 0.809 479 E CB 1.566 31.124 29.700 -0.238 0.000 1.242 479 E HN -0.029 nan 8.360 nan 0.000 0.418 480 F N 0.333 120.289 119.950 0.010 0.000 2.569 480 F HA 0.456 4.981 4.527 -0.003 0.000 0.312 480 F C -0.086 175.700 175.800 -0.024 0.000 1.109 480 F CA -1.035 56.987 58.000 0.037 0.000 0.919 480 F CB 1.545 40.577 39.000 0.052 0.000 1.211 480 F HN -0.000 nan 8.300 nan 0.000 0.446 481 R N 3.153 123.718 120.500 0.107 0.000 2.393 481 R HA 0.506 4.844 4.340 -0.003 0.000 0.315 481 R C -0.909 175.289 176.300 -0.170 0.000 0.952 481 R CA -0.556 55.470 56.100 -0.123 0.000 0.842 481 R CB 1.867 31.922 30.300 -0.408 0.000 1.163 481 R HN 0.717 nan 8.270 nan 0.000 0.450 482 I N 5.151 125.634 120.570 -0.144 0.000 2.241 482 I HA 0.074 4.242 4.170 -0.003 0.000 0.294 482 I C 1.441 177.503 176.117 -0.091 0.000 1.145 482 I CA -0.302 60.937 61.300 -0.101 0.000 1.261 482 I CB 0.356 38.322 38.000 -0.056 0.000 1.475 482 I HN 0.447 nan 8.210 nan 0.000 0.533 483 H N 5.867 124.954 119.070 0.027 0.000 2.389 483 H HA -0.030 4.525 4.556 -0.003 0.000 0.299 483 H C 0.000 175.475 175.328 0.244 0.000 1.081 483 H CA 1.317 57.435 56.048 0.116 0.000 1.345 483 H CB 0.143 29.990 29.762 0.142 0.000 1.393 483 H HN 0.595 nan 8.280 nan 0.000 0.520 484 F N -1.691 118.318 119.950 0.097 0.000 2.740 484 F HA 0.364 4.890 4.527 -0.002 0.000 0.312 484 F C -1.206 174.572 175.800 -0.036 0.000 1.121 484 F CA -1.185 56.850 58.000 0.059 0.000 0.977 484 F CB 0.694 39.760 39.000 0.111 0.000 1.265 484 F HN -0.154 nan 8.300 nan 0.000 0.443 485 T N -0.266 114.356 114.554 0.113 0.000 2.885 485 T HA 0.502 4.850 4.350 -0.003 0.000 0.285 485 T C 0.549 175.346 174.700 0.162 0.000 1.019 485 T CA -0.576 61.475 62.100 -0.082 0.000 1.010 485 T CB 1.305 70.139 68.868 -0.055 0.000 1.022 485 T HN 0.555 nan 8.240 nan 0.000 0.466 486 F N 0.830 120.897 119.950 0.195 0.000 2.082 486 F HA -0.169 4.356 4.527 -0.003 0.000 0.298 486 F C 2.650 178.614 175.800 0.274 0.000 1.091 486 F CA 1.970 60.115 58.000 0.242 0.000 1.230 486 F CB -0.651 38.428 39.000 0.131 0.000 0.983 486 F HN 0.648 nan 8.300 nan 0.000 0.485 487 K N 0.227 120.860 120.400 0.388 0.000 2.160 487 K HA -0.241 4.077 4.320 -0.003 0.000 0.206 487 K C 1.877 178.614 176.600 0.229 0.000 1.047 487 K CA 1.982 58.425 56.287 0.259 0.000 0.930 487 K CB -0.136 32.479 32.500 0.191 0.000 0.720 487 K HN 0.432 nan 8.250 nan 0.000 0.450 488 E N -0.525 119.831 120.200 0.260 0.000 2.030 488 E HA -0.135 4.214 4.350 -0.003 0.000 0.189 488 E C 1.781 178.503 176.600 0.204 0.000 0.974 488 E CA 0.834 57.361 56.400 0.211 0.000 0.807 488 E CB -0.245 29.599 29.700 0.240 0.000 0.771 488 E HN 0.265 nan 8.360 nan 0.000 0.451 489 F N 2.947 123.027 119.950 0.218 0.000 2.225 489 F HA -0.265 4.260 4.527 -0.003 0.000 0.302 489 F C 2.317 178.217 175.800 0.166 0.000 1.068 489 F CA 1.962 60.081 58.000 0.199 0.000 1.327 489 F CB -0.023 39.243 39.000 0.443 0.000 1.043 489 F HN 0.013 nan 8.300 nan 0.000 0.506 490 Q N 0.164 120.095 119.800 0.219 0.000 2.451 490 Q HA -0.071 4.267 4.340 -0.003 0.000 0.206 490 Q C 0.005 175.998 176.000 -0.010 0.000 0.947 490 Q CA 0.931 56.797 55.803 0.105 0.000 0.937 490 Q CB -0.621 28.236 28.738 0.198 0.000 1.025 490 Q HN 0.575 nan 8.270 nan 0.000 0.511 491 N N 0.419 119.101 118.700 -0.030 0.000 2.541 491 N HA 0.158 4.897 4.740 -0.003 0.000 0.297 491 N C -1.054 174.396 175.510 -0.101 0.000 1.503 491 N CA -0.543 52.481 53.050 -0.043 0.000 0.919 491 N CB 0.631 39.119 38.487 0.002 0.000 1.305 491 N HN 0.193 nan 8.380 nan 0.000 0.501 492 N N -0.098 118.480 118.700 -0.203 0.000 4.003 492 N HA -0.037 4.701 4.740 -0.003 0.000 0.106 492 N C -3.163 172.014 175.510 -0.555 0.000 0.950 492 N CA -0.375 52.512 53.050 -0.271 0.000 2.625 492 N CB 0.099 38.470 38.487 -0.194 0.000 1.453 492 N HN 0.067 nan 8.380 nan 0.000 0.786 493 P HA 0.262 nan 4.420 nan 0.000 0.220 493 P C -0.910 176.014 177.300 -0.626 0.000 1.806 493 P CA 0.072 62.358 63.100 -1.356 0.000 0.976 493 P CB -0.343 30.908 31.700 -0.748 0.000 1.952 494 N N 2.400 120.831 118.700 -0.450 0.000 2.664 494 N HA 0.222 4.960 4.740 -0.003 0.000 0.257 494 N C -1.979 173.482 175.510 -0.081 0.000 1.108 494 N CA -2.252 50.701 53.050 -0.161 0.000 0.822 494 N CB 1.435 39.826 38.487 -0.160 0.000 1.199 494 N HN -0.144 nan 8.380 nan 0.000 0.529 495 P HA -0.184 nan 4.420 nan 0.000 0.217 495 P C 1.217 178.470 177.300 -0.079 0.000 1.158 495 P CA 1.342 64.431 63.100 -0.018 0.000 0.887 495 P CB 0.430 32.086 31.700 -0.073 0.000 0.792 496 R N -0.863 119.589 120.500 -0.079 0.000 2.115 496 R HA -0.042 4.296 4.340 -0.003 0.000 0.230 496 R C 2.406 178.656 176.300 -0.083 0.000 1.111 496 R CA 1.247 57.299 56.100 -0.079 0.000 0.976 496 R CB -1.639 28.622 30.300 -0.066 0.000 0.870 496 R HN 0.274 nan 8.270 nan 0.000 0.445 497 S N 0.875 116.516 115.700 -0.099 0.000 2.336 497 S HA -0.048 4.420 4.470 -0.003 0.000 0.214 497 S C 2.096 176.623 174.600 -0.123 0.000 1.032 497 S CA 0.853 58.988 58.200 -0.108 0.000 1.001 497 S CB -0.217 62.903 63.200 -0.132 0.000 0.953 497 S HN 0.190 nan 8.310 nan 0.000 0.430 498 L N 1.318 122.424 121.223 -0.195 0.000 1.989 498 L HA -0.093 4.246 4.340 -0.003 0.000 0.211 498 L C 2.613 179.441 176.870 -0.069 0.000 1.071 498 L CA 1.405 56.096 54.840 -0.248 0.000 0.749 498 L CB -0.979 40.625 42.059 -0.758 0.000 0.890 498 L HN 0.238 nan 8.230 nan 0.000 0.431 499 V N 0.775 120.662 119.914 -0.044 0.000 2.324 499 V HA -0.337 3.781 4.120 -0.003 0.000 0.250 499 V C 2.619 178.671 176.094 -0.070 0.000 1.060 499 V CA 2.384 64.661 62.300 -0.038 0.000 1.042 499 V CB -0.997 30.775 31.823 -0.085 0.000 0.650 499 V HN 0.606 nan 8.190 nan 0.000 0.450 500 K N 1.554 121.915 120.400 -0.066 0.000 2.015 500 K HA -0.214 4.105 4.320 -0.003 0.000 0.220 500 K C -0.162 176.415 176.600 -0.038 0.000 1.055 500 K CA 2.147 58.403 56.287 -0.052 0.000 0.951 500 K CB -2.397 30.076 32.500 -0.045 0.000 0.725 500 K HN 0.484 nan 8.250 nan 0.000 0.449 501 P HA -0.025 nan 4.420 nan 0.000 0.231 501 P C 0.422 177.709 177.300 -0.022 0.000 1.158 501 P CA 0.599 63.692 63.100 -0.013 0.000 0.763 501 P CB -0.241 31.462 31.700 0.005 0.000 0.805 502 I N 1.158 121.670 120.570 -0.097 0.000 2.880 502 I HA -0.057 4.112 4.170 -0.003 0.000 0.296 502 I C 0.876 177.006 176.117 0.022 0.000 1.220 502 I CA 0.941 62.122 61.300 -0.197 0.000 1.435 502 I CB 0.061 37.875 38.000 -0.311 0.000 1.339 502 I HN 0.045 nan 8.210 nan 0.000 0.583 503 T N 3.372 117.974 114.554 0.079 0.000 2.812 503 T HA 0.307 4.655 4.350 -0.003 0.000 0.282 503 T C -0.504 174.196 174.700 -0.001 0.000 0.990 503 T CA -0.920 61.214 62.100 0.057 0.000 0.960 503 T CB 1.709 70.606 68.868 0.049 0.000 0.948 503 T HN 0.642 nan 8.240 nan 0.000 0.438 504 Q N 2.184 121.806 119.800 -0.297 0.000 2.432 504 Q HA 0.228 4.566 4.340 -0.003 0.000 0.264 504 Q C 0.044 175.870 176.000 -0.290 0.000 1.035 504 Q CA -0.181 55.245 55.803 -0.629 0.000 0.908 504 Q CB 0.508 28.446 28.738 -1.334 0.000 1.280 504 Q HN 0.840 nan 8.270 nan 0.000 0.455 505 L N 3.484 124.563 121.223 -0.239 0.000 2.575 505 L HA 0.078 4.416 4.340 -0.003 0.000 0.228 505 L C 1.213 177.984 176.870 -0.165 0.000 1.075 505 L CA 0.054 54.799 54.840 -0.159 0.000 0.867 505 L CB 0.101 42.092 42.059 -0.114 0.000 1.097 505 L HN 0.875 nan 8.230 nan 0.000 0.485 506 L N -0.709 120.398 121.223 -0.192 0.000 5.146 506 L HA -0.342 3.996 4.340 -0.003 0.000 0.452 506 L C 1.635 178.438 176.870 -0.112 0.000 1.055 506 L CA 0.741 55.488 54.840 -0.156 0.000 0.960 506 L CB -2.208 39.765 42.059 -0.143 0.000 1.736 506 L HN 0.486 nan 8.230 nan 0.000 0.812 507 G N -0.035 108.696 108.800 -0.114 0.000 2.199 507 G HA2 0.050 4.008 3.960 -0.003 0.000 0.364 507 G HA3 0.050 4.008 3.960 -0.003 0.000 0.364 507 G C 0.626 175.502 174.900 -0.041 0.000 1.465 507 G CA 0.661 45.709 45.100 -0.087 0.000 1.049 507 G HN 0.333 nan 8.290 nan 0.000 0.522 508 R N -2.161 118.338 120.500 -0.000 0.000 2.917 508 R HA 0.517 4.855 4.340 -0.003 0.000 0.220 508 R C -0.681 175.718 176.300 0.165 0.000 1.485 508 R CA -0.508 55.667 56.100 0.126 0.000 1.037 508 R CB 0.336 30.817 30.300 0.301 0.000 1.929 508 R HN 0.386 nan 8.270 nan 0.000 0.526 509 T N 1.322 116.072 114.554 0.326 0.000 2.788 509 T HA 0.251 4.600 4.350 -0.003 0.000 0.296 509 T C -0.709 174.322 174.700 0.552 0.000 1.009 509 T CA -0.522 61.835 62.100 0.429 0.000 0.949 509 T CB 0.526 69.617 68.868 0.371 0.000 0.946 509 T HN 0.420 nan 8.240 nan 0.000 0.453 510 H N 1.560 120.847 119.070 0.362 0.000 2.507 510 H HA 0.284 4.839 4.556 -0.002 0.000 0.281 510 H C 1.669 177.097 175.328 0.167 0.000 1.160 510 H CA -0.792 55.417 56.048 0.269 0.000 0.981 510 H CB -0.262 29.696 29.762 0.325 0.000 1.665 510 H HN 0.564 nan 8.280 nan 0.000 0.554 511 T N 0.274 114.915 114.554 0.145 0.000 2.567 511 T HA -0.371 3.977 4.350 -0.003 0.000 0.261 511 T C 2.406 177.077 174.700 -0.049 0.000 1.123 511 T CA 2.358 64.382 62.100 -0.127 0.000 1.166 511 T CB -0.378 68.637 68.868 0.244 0.000 0.860 511 T HN 0.611 nan 8.240 nan 0.000 0.436 512 A N 1.144 123.960 122.820 -0.007 0.000 1.869 512 A HA -0.228 4.090 4.320 -0.003 0.000 0.218 512 A C 2.613 180.167 177.584 -0.050 0.000 1.203 512 A CA 2.775 54.778 52.037 -0.056 0.000 0.638 512 A CB -1.576 17.238 19.000 -0.310 0.000 0.831 512 A HN 0.544 nan 8.150 nan 0.000 0.450 513 T N -0.338 114.209 114.554 -0.012 0.000 2.699 513 T HA -0.104 4.245 4.350 -0.003 0.000 0.268 513 T C 1.906 176.417 174.700 -0.314 0.000 1.036 513 T CA 1.714 63.774 62.100 -0.065 0.000 1.147 513 T CB -0.741 68.211 68.868 0.140 0.000 0.862 513 T HN 0.666 nan 8.240 nan 0.000 0.446 514 G N 1.354 110.043 108.800 -0.184 0.000 2.459 514 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.217 514 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.217 514 G C 1.487 176.279 174.900 -0.180 0.000 1.183 514 G CA 0.774 45.730 45.100 -0.239 0.000 0.776 514 G HN 0.502 nan 8.290 nan 0.000 0.552 515 I N 0.361 120.867 120.570 -0.106 0.000 2.052 515 I HA -0.263 3.905 4.170 -0.003 0.000 0.235 515 I C 2.776 178.874 176.117 -0.031 0.000 1.046 515 I CA 1.825 63.114 61.300 -0.020 0.000 1.308 515 I CB -0.506 37.525 38.000 0.051 0.000 1.031 515 I HN 0.142 nan 8.210 nan 0.000 0.395 516 R N 1.552 122.021 120.500 -0.050 0.000 2.178 516 R HA -0.251 4.087 4.340 -0.003 0.000 0.257 516 R C 2.167 178.419 176.300 -0.079 0.000 1.163 516 R CA 1.980 58.046 56.100 -0.056 0.000 0.981 516 R CB -0.180 30.075 30.300 -0.075 0.000 0.878 516 R HN 0.395 nan 8.270 nan 0.000 0.454 517 K N -0.404 119.898 120.400 -0.162 0.000 2.217 517 K HA -0.042 4.276 4.320 -0.003 0.000 0.202 517 K C 2.024 178.568 176.600 -0.093 0.000 1.051 517 K CA 1.154 57.331 56.287 -0.184 0.000 0.952 517 K CB 0.138 32.419 32.500 -0.365 0.000 0.736 517 K HN 0.073 nan 8.250 nan 0.000 0.453 518 V N 1.184 121.071 119.914 -0.045 0.000 2.270 518 V HA -0.199 3.919 4.120 -0.003 0.000 0.245 518 V C 2.275 178.438 176.094 0.115 0.000 1.043 518 V CA 1.463 63.760 62.300 -0.004 0.000 1.014 518 V CB -0.206 31.649 31.823 0.054 0.000 0.645 518 V HN 0.035 nan 8.190 nan 0.000 0.447 519 V N 0.002 120.029 119.914 0.188 0.000 2.515 519 V HA -0.184 3.935 4.120 -0.003 0.000 0.250 519 V C 2.480 178.675 176.094 0.169 0.000 1.058 519 V CA 2.027 64.483 62.300 0.261 0.000 1.064 519 V CB -0.824 31.077 31.823 0.130 0.000 0.675 519 V HN 0.418 nan 8.190 nan 0.000 0.461 520 R N -0.135 120.411 120.500 0.078 0.000 2.127 520 R HA 0.008 4.347 4.340 -0.003 0.000 0.217 520 R C 2.001 178.326 176.300 0.042 0.000 1.074 520 R CA 1.367 57.492 56.100 0.042 0.000 0.991 520 R CB 0.032 30.331 30.300 -0.002 0.000 0.895 520 R HN 0.651 nan 8.270 nan 0.000 0.450 521 E N -1.114 119.099 120.200 0.022 0.000 2.419 521 E HA 0.098 4.446 4.350 -0.003 0.000 0.197 521 E C 1.838 178.426 176.600 -0.019 0.000 0.920 521 E CA 0.137 56.537 56.400 0.000 0.000 1.085 521 E CB -0.102 29.579 29.700 -0.033 0.000 1.084 521 E HN 0.058 nan 8.360 nan 0.000 0.490 522 L N 0.812 121.968 121.223 -0.111 0.000 1.963 522 L HA -0.191 4.147 4.340 -0.003 0.000 0.220 522 L C 1.769 178.583 176.870 -0.094 0.000 1.076 522 L CA 1.416 56.091 54.840 -0.275 0.000 0.772 522 L CB -0.539 41.170 42.059 -0.584 0.000 0.892 522 L HN 0.104 nan 8.230 nan 0.000 0.435 523 F N 0.482 120.537 119.950 0.175 0.000 2.697 523 F HA 0.016 4.541 4.527 -0.003 0.000 0.298 523 F C 0.957 176.832 175.800 0.124 0.000 1.308 523 F CA -0.064 58.058 58.000 0.204 0.000 1.447 523 F CB -1.329 37.752 39.000 0.135 0.000 1.082 523 F HN 0.137 nan 8.300 nan 0.000 0.517 524 N N 0.369 119.204 118.700 0.226 0.000 2.472 524 N HA 0.152 4.890 4.740 -0.003 0.000 0.289 524 N C 1.203 176.806 175.510 0.154 0.000 1.156 524 N CA -0.432 52.709 53.050 0.152 0.000 0.940 524 N CB 1.084 39.630 38.487 0.098 0.000 1.200 524 N HN 0.096 nan 8.380 nan 0.000 0.511 525 I N 1.654 122.291 120.570 0.111 0.000 2.226 525 I HA -0.196 3.973 4.170 -0.003 0.000 0.245 525 I C 1.957 178.132 176.117 0.097 0.000 1.100 525 I CA 1.947 63.304 61.300 0.094 0.000 1.374 525 I CB -0.744 37.293 38.000 0.062 0.000 1.057 525 I HN 0.789 nan 8.210 nan 0.000 0.413 526 T N -1.819 112.786 114.554 0.085 0.000 3.163 526 T HA 0.029 4.377 4.350 -0.003 0.000 0.260 526 T C 1.032 175.792 174.700 0.100 0.000 1.156 526 T CA 0.565 62.713 62.100 0.080 0.000 1.072 526 T CB -0.744 68.160 68.868 0.060 0.000 0.937 526 T HN 0.336 nan 8.240 nan 0.000 0.528 527 N N 0.570 119.349 118.700 0.132 0.000 2.328 527 N HA 0.325 5.063 4.740 -0.003 0.000 0.247 527 N C 1.443 177.120 175.510 0.279 0.000 1.165 527 N CA 0.525 53.671 53.050 0.160 0.000 0.873 527 N CB 0.778 39.328 38.487 0.105 0.000 1.125 527 N HN 0.605 nan 8.380 nan 0.000 0.513 528 G N 1.044 109.992 108.800 0.246 0.000 2.454 528 G HA2 -0.320 3.639 3.960 -0.003 0.000 0.225 528 G HA3 -0.320 3.639 3.960 -0.003 0.000 0.225 528 G C 0.423 175.429 174.900 0.177 0.000 1.138 528 G CA -0.038 45.224 45.100 0.270 0.000 0.667 528 G HN 0.622 nan 8.290 nan 0.000 0.512 529 A N 1.482 124.442 122.820 0.235 0.000 2.581 529 A HA 0.406 4.725 4.320 -0.003 0.000 0.257 529 A C 0.819 178.415 177.584 0.020 0.000 1.022 529 A CA 1.230 53.295 52.037 0.045 0.000 0.812 529 A CB -0.168 18.982 19.000 0.250 0.000 0.918 529 A HN 0.682 nan 8.150 nan 0.000 0.516 530 R N 2.139 122.603 120.500 -0.060 0.000 2.312 530 R HA 0.225 4.564 4.340 -0.003 0.000 0.311 530 R C 1.374 177.648 176.300 -0.044 0.000 1.004 530 R CA -0.143 55.934 56.100 -0.039 0.000 0.902 530 R CB 1.362 31.629 30.300 -0.055 0.000 1.073 530 R HN 0.899 nan 8.270 nan 0.000 0.457 531 K N 1.632 122.014 120.400 -0.030 0.000 2.057 531 K HA -0.167 4.151 4.320 -0.003 0.000 0.207 531 K C 0.681 177.237 176.600 -0.073 0.000 1.049 531 K CA 1.963 58.224 56.287 -0.044 0.000 0.931 531 K CB -0.107 32.374 32.500 -0.031 0.000 0.714 531 K HN 0.540 nan 8.250 nan 0.000 0.440 532 N N 0.938 119.600 118.700 -0.065 0.000 2.421 532 N HA 0.108 4.847 4.740 -0.003 0.000 0.201 532 N C -0.285 175.168 175.510 -0.096 0.000 1.198 532 N CA 0.016 53.017 53.050 -0.082 0.000 0.838 532 N CB 0.611 39.067 38.487 -0.051 0.000 1.011 532 N HN 0.364 nan 8.380 nan 0.000 0.463 533 A N -0.183 122.579 122.820 -0.097 0.000 2.311 533 A HA 0.632 4.950 4.320 -0.003 0.000 0.334 533 A C -0.673 176.849 177.584 -0.103 0.000 1.139 533 A CA -0.781 51.219 52.037 -0.060 0.000 0.830 533 A CB 0.490 19.464 19.000 -0.043 0.000 1.234 533 A HN 0.183 nan 8.150 nan 0.000 0.483 534 F N 1.408 121.305 119.950 -0.088 0.000 2.572 534 F HA 0.226 4.751 4.527 -0.003 0.000 0.370 534 F C 0.891 176.616 175.800 -0.126 0.000 1.103 534 F CA 0.885 58.831 58.000 -0.090 0.000 1.286 534 F CB 0.791 39.763 39.000 -0.047 0.000 1.105 534 F HN 0.260 nan 8.300 nan 0.000 0.583 535 K N 5.631 126.022 120.400 -0.014 0.000 2.265 535 K HA 0.582 4.901 4.320 -0.003 0.000 0.267 535 K C -0.728 175.837 176.600 -0.059 0.000 0.994 535 K CA -0.269 55.885 56.287 -0.223 0.000 0.860 535 K CB 1.760 33.867 32.500 -0.656 0.000 1.099 535 K HN 0.530 nan 8.250 nan 0.000 0.448 536 I N 3.384 124.015 120.570 0.102 0.000 2.534 536 I HA 0.308 4.476 4.170 -0.003 0.000 0.288 536 I C -1.057 175.200 176.117 0.233 0.000 1.077 536 I CA -1.177 60.220 61.300 0.163 0.000 1.051 536 I CB 1.891 39.993 38.000 0.170 0.000 1.234 536 I HN 0.240 nan 8.210 nan 0.000 0.425 537 L N 7.682 129.022 121.223 0.194 0.000 2.333 537 L HA 0.641 4.979 4.340 -0.003 0.000 0.280 537 L C -1.047 175.886 176.870 0.105 0.000 1.004 537 L CA -0.452 54.486 54.840 0.164 0.000 0.820 537 L CB 1.855 44.045 42.059 0.219 0.000 1.247 537 L HN 0.349 nan 8.230 nan 0.000 0.416 538 V N 6.033 125.920 119.914 -0.045 0.000 2.357 538 V HA 0.508 4.626 4.120 -0.003 0.000 0.284 538 V C -0.363 175.799 176.094 0.113 0.000 1.018 538 V CA -0.603 61.684 62.300 -0.021 0.000 0.841 538 V CB 1.723 33.392 31.823 -0.258 0.000 0.991 538 V HN 0.534 nan 8.190 nan 0.000 0.437 539 V N 6.622 126.643 119.914 0.178 0.000 2.547 539 V HA 0.575 4.694 4.120 -0.003 0.000 0.299 539 V C -0.181 176.052 176.094 0.231 0.000 1.040 539 V CA -0.519 61.915 62.300 0.224 0.000 0.913 539 V CB 1.920 33.847 31.823 0.174 0.000 0.992 539 V HN 0.673 nan 8.190 nan 0.000 0.449 540 I N 3.143 123.878 120.570 0.276 0.000 2.466 540 I HA 0.572 4.740 4.170 -0.003 0.000 0.289 540 I C -0.266 176.012 176.117 0.268 0.000 1.026 540 I CA -0.165 61.266 61.300 0.218 0.000 1.078 540 I CB 2.184 40.304 38.000 0.199 0.000 1.249 540 I HN 0.643 nan 8.210 nan 0.000 0.429 541 T N 1.853 116.551 114.554 0.241 0.000 2.896 541 T HA 0.284 4.633 4.350 -0.003 0.000 0.297 541 T C -0.275 174.703 174.700 0.464 0.000 1.108 541 T CA -0.234 62.084 62.100 0.362 0.000 1.004 541 T CB 2.057 71.168 68.868 0.405 0.000 1.159 541 T HN 0.747 nan 8.240 nan 0.000 0.499 542 D N 0.757 121.445 120.400 0.480 0.000 2.449 542 D HA 0.414 5.053 4.640 -0.003 0.000 0.210 542 D C 0.563 176.914 176.300 0.084 0.000 1.094 542 D CA 0.552 54.781 54.000 0.382 0.000 0.846 542 D CB 0.401 41.375 40.800 0.290 0.000 1.003 542 D HN 0.829 nan 8.370 nan 0.000 0.504 543 G N -0.699 108.151 108.800 0.083 0.000 2.489 543 G HA2 0.291 4.250 3.960 -0.003 0.000 0.305 543 G HA3 0.291 4.250 3.960 -0.003 0.000 0.305 543 G C -1.372 173.565 174.900 0.061 0.000 1.311 543 G CA -0.859 44.050 45.100 -0.318 0.000 0.813 543 G HN 0.056 nan 8.290 nan 0.000 0.480 544 E N 0.596 120.795 120.200 -0.002 0.000 2.366 544 E HA 0.211 4.559 4.350 -0.003 0.000 0.266 544 E C 0.062 176.808 176.600 0.243 0.000 1.051 544 E CA -0.495 56.019 56.400 0.189 0.000 0.884 544 E CB 1.451 31.230 29.700 0.130 0.000 1.006 544 E HN 0.436 nan 8.360 nan 0.000 0.417 545 K N 3.567 124.137 120.400 0.284 0.000 2.367 545 K HA -0.048 4.271 4.320 -0.003 0.000 0.275 545 K C -1.235 175.509 176.600 0.240 0.000 1.125 545 K CA 0.295 56.728 56.287 0.244 0.000 1.133 545 K CB -0.007 32.564 32.500 0.118 0.000 0.875 545 K HN 0.348 nan 8.250 nan 0.000 0.467 546 F N 3.291 123.294 119.950 0.088 0.000 2.444 546 F HA 0.381 4.907 4.527 -0.002 0.000 0.342 546 F C 0.591 176.410 175.800 0.032 0.000 1.121 546 F CA 0.204 58.235 58.000 0.051 0.000 0.997 546 F CB 1.527 40.565 39.000 0.063 0.000 1.130 546 F HN 0.788 nan 8.300 nan 0.000 0.454 547 G N 4.240 112.774 108.800 -0.443 0.000 2.359 547 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.298 547 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.298 547 G C -1.010 173.665 174.900 -0.375 0.000 1.030 547 G CA 0.454 45.304 45.100 -0.417 0.000 1.149 547 G HN 0.897 nan 8.290 nan 0.000 0.512 548 D N 0.120 120.291 120.400 -0.382 0.000 2.502 548 D HA 0.554 5.192 4.640 -0.003 0.000 0.249 548 D C -0.201 175.925 176.300 -0.289 0.000 1.092 548 D CA -2.117 51.569 54.000 -0.523 0.000 0.839 548 D CB 1.583 42.079 40.800 -0.507 0.000 1.264 548 D HN 0.011 nan 8.370 nan 0.000 0.511 549 P HA -0.108 nan 4.420 nan 0.000 0.216 549 P C 0.221 177.449 177.300 -0.121 0.000 1.157 549 P CA 0.898 63.921 63.100 -0.128 0.000 0.880 549 P CB 0.126 31.784 31.700 -0.070 0.000 0.791 550 L N -1.222 119.924 121.223 -0.128 0.000 2.456 550 L HA 0.513 4.851 4.340 -0.003 0.000 0.257 550 L C 1.325 178.081 176.870 -0.189 0.000 1.162 550 L CA 0.078 54.843 54.840 -0.124 0.000 0.808 550 L CB -0.012 41.990 42.059 -0.096 0.000 1.136 550 L HN -0.064 nan 8.230 nan 0.000 0.466 551 G N -1.295 107.399 108.800 -0.176 0.000 2.735 551 G HA2 0.396 4.354 3.960 -0.003 0.000 0.301 551 G HA3 0.396 4.354 3.960 -0.003 0.000 0.301 551 G C -0.275 174.494 174.900 -0.219 0.000 1.279 551 G CA -0.268 44.695 45.100 -0.229 0.000 1.019 551 G HN 0.467 nan 8.290 nan 0.000 0.497 552 Y N -0.310 119.985 120.300 -0.009 0.000 2.314 552 Y HA -0.001 4.548 4.550 -0.003 0.000 0.293 552 Y C 2.795 178.684 175.900 -0.018 0.000 1.129 552 Y CA 1.283 59.376 58.100 -0.011 0.000 1.201 552 Y CB -0.071 38.386 38.460 -0.004 0.000 0.999 552 Y HN 0.507 nan 8.280 nan 0.000 0.541 553 E N 0.138 120.396 120.200 0.097 0.000 2.110 553 E HA -0.170 4.178 4.350 -0.003 0.000 0.193 553 E C 1.597 178.209 176.600 0.020 0.000 0.988 553 E CA 1.501 57.929 56.400 0.047 0.000 0.804 553 E CB -0.376 29.337 29.700 0.021 0.000 0.745 553 E HN 0.396 nan 8.360 nan 0.000 0.458 554 D N -0.541 119.860 120.400 0.002 0.000 2.144 554 D HA -0.113 4.525 4.640 -0.003 0.000 0.199 554 D C 1.865 178.163 176.300 -0.003 0.000 0.984 554 D CA 1.665 55.656 54.000 -0.014 0.000 0.834 554 D CB 0.092 40.868 40.800 -0.040 0.000 0.955 554 D HN 0.330 nan 8.370 nan 0.000 0.465 555 V N -2.746 117.179 119.914 0.019 0.000 3.572 555 V HA 0.101 4.219 4.120 -0.003 0.000 0.260 555 V C 2.034 178.151 176.094 0.039 0.000 1.324 555 V CA -0.168 62.148 62.300 0.028 0.000 1.068 555 V CB 0.120 31.959 31.823 0.028 0.000 0.837 555 V HN -0.106 nan 8.190 nan 0.000 0.450 556 I N 1.439 122.045 120.570 0.060 0.000 2.127 556 I HA -0.073 4.095 4.170 -0.003 0.000 0.241 556 I C 0.333 176.447 176.117 -0.005 0.000 1.075 556 I CA 1.680 62.996 61.300 0.026 0.000 1.334 556 I CB -2.630 35.388 38.000 0.031 0.000 1.040 556 I HN 0.307 nan 8.210 nan 0.000 0.405 557 P HA -0.210 nan 4.420 nan 0.000 0.216 557 P C 1.405 178.692 177.300 -0.022 0.000 1.157 557 P CA 1.810 64.901 63.100 -0.016 0.000 0.880 557 P CB -0.182 31.512 31.700 -0.010 0.000 0.791 558 E N -0.899 119.292 120.200 -0.016 0.000 2.427 558 E HA 0.007 4.356 4.350 -0.003 0.000 0.196 558 E C 1.699 178.283 176.600 -0.026 0.000 1.028 558 E CA 0.764 57.153 56.400 -0.019 0.000 0.864 558 E CB -0.565 29.128 29.700 -0.011 0.000 0.813 558 E HN 0.130 nan 8.360 nan 0.000 0.514 559 A N 1.784 124.587 122.820 -0.028 0.000 1.935 559 A HA -0.104 4.214 4.320 -0.003 0.000 0.214 559 A C 1.686 179.225 177.584 -0.074 0.000 1.178 559 A CA 1.168 53.179 52.037 -0.042 0.000 0.640 559 A CB -0.086 18.897 19.000 -0.028 0.000 0.825 559 A HN 0.106 nan 8.150 nan 0.000 0.447 560 D N -0.334 120.024 120.400 -0.070 0.000 2.117 560 D HA -0.131 4.508 4.640 -0.003 0.000 0.198 560 D C 2.010 178.261 176.300 -0.080 0.000 0.982 560 D CA 1.015 54.966 54.000 -0.082 0.000 0.828 560 D CB -0.357 40.399 40.800 -0.073 0.000 0.967 560 D HN 0.458 nan 8.370 nan 0.000 0.464 561 R N 0.828 121.289 120.500 -0.065 0.000 2.143 561 R HA -0.216 4.123 4.340 -0.003 0.000 0.239 561 R C 1.401 177.656 176.300 -0.076 0.000 1.126 561 R CA 1.785 57.849 56.100 -0.060 0.000 0.927 561 R CB -0.022 30.251 30.300 -0.045 0.000 0.860 561 R HN -0.000 nan 8.270 nan 0.000 0.433 562 E N -0.804 119.346 120.200 -0.084 0.000 2.511 562 E HA 0.132 4.481 4.350 -0.003 0.000 0.196 562 E C 0.266 176.773 176.600 -0.154 0.000 1.066 562 E CA 0.708 57.043 56.400 -0.109 0.000 0.871 562 E CB 0.397 30.034 29.700 -0.104 0.000 0.863 562 E HN 0.636 nan 8.360 nan 0.000 0.520 563 G N 0.837 109.551 108.800 -0.142 0.000 2.381 563 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.281 563 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.281 563 G C -0.118 174.667 174.900 -0.191 0.000 0.984 563 G CA 0.126 45.135 45.100 -0.152 0.000 1.339 563 G HN 0.146 nan 8.290 nan 0.000 0.485 564 V N 3.371 123.164 119.914 -0.202 0.000 2.407 564 V HA 0.490 4.608 4.120 -0.003 0.000 0.278 564 V C 1.107 177.118 176.094 -0.138 0.000 1.037 564 V CA -0.696 61.463 62.300 -0.234 0.000 0.900 564 V CB 1.490 33.168 31.823 -0.242 0.000 0.983 564 V HN 0.501 nan 8.190 nan 0.000 0.459 565 I N 5.506 126.022 120.570 -0.090 0.000 2.428 565 I HA 0.484 4.652 4.170 -0.003 0.000 0.289 565 I C 0.312 176.361 176.117 -0.114 0.000 1.019 565 I CA -0.388 60.845 61.300 -0.112 0.000 1.351 565 I CB 0.825 38.802 38.000 -0.039 0.000 1.412 565 I HN 0.500 nan 8.210 nan 0.000 0.513 566 R N 5.501 125.864 120.500 -0.229 0.000 2.480 566 R HA 0.559 4.897 4.340 -0.003 0.000 0.306 566 R C -1.730 174.477 176.300 -0.156 0.000 0.958 566 R CA -0.767 55.257 56.100 -0.127 0.000 0.861 566 R CB 1.727 31.952 30.300 -0.125 0.000 1.171 566 R HN 0.437 nan 8.270 nan 0.000 0.445 567 Y N 1.172 121.525 120.300 0.089 0.000 2.338 567 Y HA 0.388 4.937 4.550 -0.002 0.000 0.333 567 Y C -0.295 175.674 175.900 0.115 0.000 0.968 567 Y CA -0.936 57.255 58.100 0.151 0.000 1.123 567 Y CB 2.075 40.655 38.460 0.200 0.000 1.165 567 Y HN 0.192 nan 8.280 nan 0.000 0.452 568 V N 5.428 125.481 119.914 0.232 0.000 2.495 568 V HA 0.430 4.549 4.120 -0.003 0.000 0.298 568 V C -0.392 175.786 176.094 0.140 0.000 1.031 568 V CA -0.809 61.570 62.300 0.131 0.000 0.871 568 V CB 1.657 33.485 31.823 0.009 0.000 0.988 568 V HN 0.528 nan 8.190 nan 0.000 0.432 569 I N 3.952 124.589 120.570 0.113 0.000 2.336 569 I HA 0.602 4.770 4.170 -0.003 0.000 0.292 569 I C 0.702 176.763 176.117 -0.093 0.000 0.991 569 I CA -0.019 61.316 61.300 0.058 0.000 1.227 569 I CB 1.356 39.367 38.000 0.018 0.000 1.366 569 I HN 0.720 nan 8.210 nan 0.000 0.466 570 G N 5.659 114.336 108.800 -0.206 0.000 2.530 570 G HA2 0.599 4.557 3.960 -0.003 0.000 0.316 570 G HA3 0.599 4.557 3.960 -0.003 0.000 0.316 570 G C -1.076 173.711 174.900 -0.189 0.000 1.298 570 G CA -0.323 44.480 45.100 -0.494 0.000 0.948 570 G HN 0.313 nan 8.290 nan 0.000 0.486 571 V N 2.177 122.122 119.914 0.051 0.000 2.417 571 V HA 0.854 4.973 4.120 -0.003 0.000 0.291 571 V C 1.010 177.165 176.094 0.102 0.000 1.024 571 V CA 0.554 62.822 62.300 -0.052 0.000 0.861 571 V CB 0.443 32.001 31.823 -0.442 0.000 0.985 571 V HN 1.733 nan 8.190 nan 0.000 0.436 572 G N 4.482 113.285 108.800 0.004 0.000 2.752 572 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.234 572 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.234 572 G C 0.638 175.576 174.900 0.063 0.000 1.367 572 G CA 0.239 45.348 45.100 0.015 0.000 0.879 572 G HN 0.977 nan 8.290 nan 0.000 0.563 573 D N -0.436 119.966 120.400 0.004 0.000 2.218 573 D HA -0.257 4.381 4.640 -0.003 0.000 0.194 573 D C 2.407 178.668 176.300 -0.066 0.000 1.007 573 D CA 3.031 57.020 54.000 -0.017 0.000 0.879 573 D CB -0.941 39.845 40.800 -0.024 0.000 0.918 573 D HN 1.475 nan 8.370 nan 0.000 0.449 574 A N 0.526 123.248 122.820 -0.163 0.000 1.917 574 A HA -0.122 4.197 4.320 -0.003 0.000 0.219 574 A C 1.602 178.945 177.584 -0.401 0.000 1.182 574 A CA 1.243 53.058 52.037 -0.369 0.000 0.633 574 A CB -0.951 17.675 19.000 -0.623 0.000 0.819 574 A HN 0.290 nan 8.150 nan 0.000 0.448 575 F N -1.177 118.779 119.950 0.010 0.000 2.819 575 F HA 0.352 4.878 4.527 -0.003 0.000 0.294 575 F C 1.409 177.212 175.800 0.005 0.000 1.166 575 F CA -0.128 57.880 58.000 0.013 0.000 1.374 575 F CB 0.074 39.082 39.000 0.013 0.000 0.956 575 F HN 0.084 nan 8.300 nan 0.000 0.509 576 R N -0.286 120.279 120.500 0.108 0.000 2.515 576 R HA 0.271 4.609 4.340 -0.003 0.000 0.294 576 R C 0.131 176.464 176.300 0.056 0.000 1.021 576 R CA 0.107 56.253 56.100 0.076 0.000 1.081 576 R CB 0.126 30.452 30.300 0.043 0.000 1.263 576 R HN 0.166 nan 8.270 nan 0.000 0.557 577 S N -0.413 115.326 115.700 0.066 0.000 2.748 577 S HA 0.102 4.571 4.470 -0.003 0.000 0.299 577 S C 0.710 175.343 174.600 0.055 0.000 1.119 577 S CA -0.814 57.415 58.200 0.048 0.000 0.997 577 S CB 1.433 64.655 63.200 0.037 0.000 1.223 577 S HN 0.393 nan 8.310 nan 0.000 0.541 578 E N -0.127 120.099 120.200 0.043 0.000 2.472 578 E HA 0.159 4.507 4.350 -0.003 0.000 0.196 578 E C 0.509 177.136 176.600 0.045 0.000 1.033 578 E CA 0.311 56.734 56.400 0.038 0.000 0.886 578 E CB 0.010 29.727 29.700 0.027 0.000 0.944 578 E HN 0.178 nan 8.360 nan 0.000 0.492 579 K N 0.903 121.336 120.400 0.054 0.000 2.313 579 K HA 0.064 4.383 4.320 -0.003 0.000 0.197 579 K C 2.198 178.854 176.600 0.093 0.000 1.061 579 K CA 1.079 57.403 56.287 0.063 0.000 0.980 579 K CB 0.343 32.875 32.500 0.053 0.000 0.888 579 K HN 0.155 nan 8.250 nan 0.000 0.502 580 S N 0.664 116.432 115.700 0.114 0.000 2.377 580 S HA -0.089 4.379 4.470 -0.003 0.000 0.223 580 S C 2.098 176.851 174.600 0.255 0.000 1.030 580 S CA 0.720 59.040 58.200 0.200 0.000 0.970 580 S CB -0.244 63.059 63.200 0.170 0.000 0.830 580 S HN 0.078 nan 8.310 nan 0.000 0.473 581 R N 1.727 122.332 120.500 0.175 0.000 2.139 581 R HA -0.112 4.226 4.340 -0.003 0.000 0.243 581 R C 2.387 178.717 176.300 0.050 0.000 1.145 581 R CA 1.855 58.014 56.100 0.099 0.000 0.976 581 R CB -0.985 29.350 30.300 0.058 0.000 0.866 581 R HN 0.513 nan 8.270 nan 0.000 0.449 582 Q N 0.725 120.564 119.800 0.064 0.000 2.050 582 Q HA -0.184 4.154 4.340 -0.003 0.000 0.202 582 Q C 1.859 177.878 176.000 0.031 0.000 0.980 582 Q CA 2.374 58.201 55.803 0.040 0.000 0.840 582 Q CB -0.315 28.455 28.738 0.054 0.000 0.898 582 Q HN 0.617 nan 8.270 nan 0.000 0.424 583 E N -0.781 119.470 120.200 0.085 0.000 2.204 583 E HA -0.164 4.184 4.350 -0.003 0.000 0.195 583 E C 1.753 178.323 176.600 -0.051 0.000 0.990 583 E CA 0.965 57.411 56.400 0.077 0.000 0.821 583 E CB -0.075 29.764 29.700 0.232 0.000 0.750 583 E HN 0.454 nan 8.360 nan 0.000 0.477 584 L N 0.563 121.763 121.223 -0.039 0.000 2.131 584 L HA -0.084 4.255 4.340 -0.003 0.000 0.206 584 L C 2.037 178.829 176.870 -0.129 0.000 1.087 584 L CA 0.524 55.284 54.840 -0.133 0.000 0.767 584 L CB -0.362 41.574 42.059 -0.205 0.000 0.917 584 L HN 0.110 nan 8.230 nan 0.000 0.441 585 N N -0.513 118.132 118.700 -0.091 0.000 2.381 585 N HA -0.117 4.622 4.740 -0.003 0.000 0.182 585 N C 1.738 177.178 175.510 -0.117 0.000 1.025 585 N CA 1.343 54.340 53.050 -0.089 0.000 0.888 585 N CB -0.261 38.191 38.487 -0.057 0.000 0.965 585 N HN 0.254 nan 8.380 nan 0.000 0.438 586 T N 0.772 115.237 114.554 -0.149 0.000 2.937 586 T HA 0.186 4.535 4.350 -0.003 0.000 0.260 586 T C 1.911 176.434 174.700 -0.295 0.000 1.051 586 T CA 0.317 62.297 62.100 -0.200 0.000 1.141 586 T CB 0.137 68.886 68.868 -0.198 0.000 0.879 586 T HN 0.172 nan 8.240 nan 0.000 0.459 587 I N 1.287 121.633 120.570 -0.374 0.000 2.928 587 I HA 0.115 4.283 4.170 -0.003 0.000 0.266 587 I C 1.588 177.580 176.117 -0.207 0.000 1.234 587 I CA -0.319 60.771 61.300 -0.350 0.000 1.483 587 I CB -0.510 37.294 38.000 -0.327 0.000 1.097 587 I HN 0.138 nan 8.210 nan 0.000 0.455 588 A N 0.523 123.227 122.820 -0.193 0.000 2.292 588 A HA 0.451 4.770 4.320 -0.003 0.000 0.265 588 A C 0.571 177.977 177.584 -0.298 0.000 1.133 588 A CA -0.110 51.804 52.037 -0.204 0.000 0.807 588 A CB 0.289 19.197 19.000 -0.153 0.000 1.102 588 A HN 0.189 nan 8.150 nan 0.000 0.502 589 S N -0.864 114.516 115.700 -0.534 0.000 2.758 589 S HA 0.581 5.049 4.470 -0.003 0.000 0.292 589 S C -0.539 173.687 174.600 -0.623 0.000 1.131 589 S CA -0.585 57.212 58.200 -0.673 0.000 0.997 589 S CB 0.872 63.511 63.200 -0.935 0.000 1.111 589 S HN 0.515 nan 8.310 nan 0.000 0.552 590 K N 2.222 122.381 120.400 -0.401 0.000 2.164 590 K HA 0.526 4.845 4.320 -0.003 0.000 0.258 590 K C -2.450 174.147 176.600 -0.005 0.000 0.951 590 K CA -2.019 54.169 56.287 -0.165 0.000 0.844 590 K CB 0.411 32.851 32.500 -0.100 0.000 1.099 590 K HN 0.330 nan 8.250 nan 0.000 0.435 591 P HA 0.249 nan 4.420 nan 0.000 0.277 591 P C -2.309 175.081 177.300 0.150 0.000 1.240 591 P CA -1.606 61.531 63.100 0.062 0.000 0.798 591 P CB 1.094 32.816 31.700 0.036 0.000 0.979 592 P HA -0.042 nan 4.420 nan 0.000 0.222 592 P C 1.367 178.646 177.300 -0.034 0.000 1.153 592 P CA 1.222 64.321 63.100 -0.002 0.000 0.798 592 P CB -0.036 31.634 31.700 -0.050 0.000 0.796 593 R N -0.331 120.137 120.500 -0.053 0.000 2.235 593 R HA -0.000 4.338 4.340 -0.003 0.000 0.213 593 R C 0.495 176.685 176.300 -0.184 0.000 1.059 593 R CA 1.467 57.503 56.100 -0.107 0.000 0.997 593 R CB -0.985 29.268 30.300 -0.078 0.000 0.884 593 R HN 0.098 nan 8.270 nan 0.000 0.462 594 D N -0.705 119.589 120.400 -0.178 0.000 2.369 594 D HA 0.055 4.694 4.640 -0.003 0.000 0.211 594 D C 0.412 176.444 176.300 -0.447 0.000 1.077 594 D CA 0.462 54.285 54.000 -0.294 0.000 0.842 594 D CB 0.465 41.110 40.800 -0.259 0.000 0.947 594 D HN 0.464 nan 8.370 nan 0.000 0.509 595 H N -1.277 117.664 119.070 -0.216 0.000 2.874 595 H HA 0.335 4.890 4.556 -0.002 0.000 0.264 595 H C -0.166 175.043 175.328 -0.197 0.000 1.007 595 H CA -0.021 55.932 56.048 -0.159 0.000 1.207 595 H CB 1.072 30.683 29.762 -0.252 0.000 1.487 595 H HN -0.124 nan 8.280 nan 0.000 0.505 596 V N 1.462 121.206 119.914 -0.283 0.000 2.513 596 V HA 0.276 4.395 4.120 -0.003 0.000 0.299 596 V C -1.102 174.650 176.094 -0.569 0.000 1.035 596 V CA -0.618 61.504 62.300 -0.297 0.000 0.889 596 V CB 1.387 33.112 31.823 -0.163 0.000 0.988 596 V HN 0.114 nan 8.190 nan 0.000 0.440 597 F N 3.140 123.079 119.950 -0.018 0.000 2.539 597 F HA 0.487 5.012 4.527 -0.003 0.000 0.328 597 F C 0.121 175.867 175.800 -0.090 0.000 1.148 597 F CA -0.550 57.426 58.000 -0.040 0.000 0.940 597 F CB 1.809 40.794 39.000 -0.025 0.000 1.194 597 F HN 0.287 nan 8.300 nan 0.000 0.438 598 Q N 4.422 124.261 119.800 0.066 0.000 2.571 598 Q HA 0.376 4.714 4.340 -0.003 0.000 0.243 598 Q C -0.805 175.197 176.000 0.003 0.000 1.055 598 Q CA -0.309 55.487 55.803 -0.012 0.000 0.815 598 Q CB 1.277 29.998 28.738 -0.027 0.000 1.151 598 Q HN 0.541 nan 8.270 nan 0.000 0.519 599 V N 2.901 122.796 119.914 -0.031 0.000 3.319 599 V HA 0.113 4.232 4.120 -0.003 0.000 0.303 599 V C 1.273 177.319 176.094 -0.079 0.000 1.094 599 V CA -0.160 62.098 62.300 -0.071 0.000 1.106 599 V CB 0.837 32.570 31.823 -0.150 0.000 1.099 599 V HN 0.650 nan 8.190 nan 0.000 0.476 600 N N 1.635 120.281 118.700 -0.089 0.000 2.356 600 N HA 0.083 4.822 4.740 -0.003 0.000 0.178 600 N C 0.050 175.485 175.510 -0.126 0.000 1.075 600 N CA 0.338 53.343 53.050 -0.076 0.000 0.889 600 N CB 0.002 38.468 38.487 -0.036 0.000 0.999 600 N HN 0.919 nan 8.380 nan 0.000 0.464 601 N N -1.616 116.950 118.700 -0.223 0.000 3.836 601 N HA -0.027 4.711 4.740 -0.003 0.000 0.229 601 N C -0.085 175.178 175.510 -0.411 0.000 1.375 601 N CA -0.596 52.268 53.050 -0.309 0.000 0.838 601 N CB -0.217 38.217 38.487 -0.089 0.000 1.447 601 N HN -0.267 nan 8.380 nan 0.000 0.458 602 F N 0.748 120.678 119.950 -0.033 0.000 2.091 602 F HA -0.076 4.449 4.527 -0.003 0.000 0.299 602 F C 2.317 178.094 175.800 -0.037 0.000 1.103 602 F CA 1.695 59.662 58.000 -0.056 0.000 1.228 602 F CB -0.314 38.649 39.000 -0.062 0.000 0.984 602 F HN 0.485 nan 8.300 nan 0.000 0.477 603 E N 0.383 120.654 120.200 0.119 0.000 2.049 603 E HA -0.209 4.140 4.350 -0.003 0.000 0.198 603 E C 2.200 178.819 176.600 0.030 0.000 1.007 603 E CA 1.303 57.752 56.400 0.082 0.000 0.809 603 E CB -0.866 28.877 29.700 0.072 0.000 0.749 603 E HN 0.310 nan 8.360 nan 0.000 0.450 604 A N 0.835 123.643 122.820 -0.019 0.000 2.207 604 A HA -0.050 4.269 4.320 -0.003 0.000 0.205 604 A C 1.877 179.409 177.584 -0.087 0.000 1.310 604 A CA 0.451 52.461 52.037 -0.045 0.000 0.926 604 A CB -0.784 18.179 19.000 -0.061 0.000 0.778 604 A HN 0.148 nan 8.150 nan 0.000 0.497 605 L N -1.599 119.563 121.223 -0.102 0.000 2.463 605 L HA 0.028 4.367 4.340 -0.003 0.000 0.219 605 L C 1.703 178.629 176.870 0.094 0.000 1.088 605 L CA 0.154 54.846 54.840 -0.246 0.000 0.849 605 L CB -0.170 41.483 42.059 -0.677 0.000 1.012 605 L HN 0.131 nan 8.230 nan 0.000 0.468 606 K N 0.161 120.647 120.400 0.144 0.000 2.362 606 K HA -0.072 4.246 4.320 -0.003 0.000 0.200 606 K C 2.016 178.674 176.600 0.097 0.000 1.046 606 K CA 1.510 57.904 56.287 0.178 0.000 0.952 606 K CB -0.781 31.784 32.500 0.109 0.000 0.753 606 K HN 0.409 nan 8.250 nan 0.000 0.466 607 T N -0.834 113.751 114.554 0.052 0.000 3.023 607 T HA -0.016 4.332 4.350 -0.003 0.000 0.266 607 T C 1.807 176.503 174.700 -0.007 0.000 1.093 607 T CA 0.641 62.750 62.100 0.015 0.000 1.129 607 T CB -0.380 68.489 68.868 0.001 0.000 0.899 607 T HN 0.386 nan 8.240 nan 0.000 0.491 608 I N -2.018 118.540 120.570 -0.020 0.000 4.018 608 I HA 0.324 4.492 4.170 -0.003 0.000 0.337 608 I C 2.048 178.084 176.117 -0.134 0.000 1.327 608 I CA -0.572 60.645 61.300 -0.139 0.000 1.100 608 I CB -0.308 37.487 38.000 -0.341 0.000 1.025 608 I HN 0.023 nan 8.210 nan 0.000 0.396 609 Q N 1.902 121.694 119.800 -0.014 0.000 2.077 609 Q HA -0.206 4.132 4.340 -0.003 0.000 0.206 609 Q C 1.596 177.503 176.000 -0.154 0.000 0.989 609 Q CA 2.277 58.013 55.803 -0.112 0.000 0.853 609 Q CB -0.350 28.297 28.738 -0.152 0.000 0.907 609 Q HN 0.597 nan 8.270 nan 0.000 0.418 610 N N 0.509 119.145 118.700 -0.106 0.000 2.018 610 N HA -0.185 4.553 4.740 -0.003 0.000 0.196 610 N C 1.766 177.212 175.510 -0.106 0.000 1.043 610 N CA 1.456 54.456 53.050 -0.084 0.000 0.856 610 N CB -0.418 38.046 38.487 -0.037 0.000 1.042 610 N HN 0.202 nan 8.380 nan 0.000 0.423 611 Q N 0.838 120.569 119.800 -0.115 0.000 1.921 611 Q HA -0.065 4.273 4.340 -0.003 0.000 0.208 611 Q C 2.135 178.033 176.000 -0.170 0.000 0.994 611 Q CA 0.756 56.508 55.803 -0.086 0.000 0.857 611 Q CB -1.128 27.598 28.738 -0.020 0.000 0.925 611 Q HN 0.313 nan 8.270 nan 0.000 0.421 612 L N 0.832 121.815 121.223 -0.400 0.000 2.085 612 L HA -0.301 4.037 4.340 -0.003 0.000 0.218 612 L C 2.295 178.959 176.870 -0.343 0.000 1.080 612 L CA 2.217 56.819 54.840 -0.397 0.000 0.776 612 L CB -0.459 41.364 42.059 -0.393 0.000 0.891 612 L HN 0.250 nan 8.230 nan 0.000 0.437 613 R N -0.343 119.967 120.500 -0.315 0.000 2.062 613 R HA -0.182 4.157 4.340 -0.003 0.000 0.229 613 R C 2.221 178.244 176.300 -0.462 0.000 1.128 613 R CA 1.591 57.437 56.100 -0.424 0.000 0.960 613 R CB -0.298 29.779 30.300 -0.372 0.000 0.855 613 R HN 0.789 nan 8.270 nan 0.000 0.432 614 E N 0.170 120.240 120.200 -0.216 0.000 2.274 614 E HA -0.145 4.203 4.350 -0.003 0.000 0.194 614 E C 1.564 178.154 176.600 -0.018 0.000 0.996 614 E CA 0.825 57.197 56.400 -0.047 0.000 0.840 614 E CB 0.011 29.729 29.700 0.030 0.000 0.772 614 E HN 0.296 nan 8.360 nan 0.000 0.491 615 K N 0.693 121.046 120.400 -0.079 0.000 2.103 615 K HA 0.037 4.355 4.320 -0.003 0.000 0.204 615 K C 1.966 178.541 176.600 -0.042 0.000 1.052 615 K CA 1.060 57.329 56.287 -0.030 0.000 0.945 615 K CB 0.010 32.507 32.500 -0.006 0.000 0.722 615 K HN 0.211 nan 8.250 nan 0.000 0.443 616 I N 0.336 120.791 120.570 -0.193 0.000 3.291 616 I HA -0.124 4.044 4.170 -0.003 0.000 0.279 616 I C 1.112 177.223 176.117 -0.011 0.000 1.294 616 I CA 0.544 61.757 61.300 -0.145 0.000 1.428 616 I CB 0.033 37.867 38.000 -0.275 0.000 1.070 616 I HN 0.030 nan 8.210 nan 0.000 0.478 617 F N 0.784 120.702 119.950 -0.054 0.000 2.317 617 F HA 0.179 4.704 4.527 -0.003 0.000 0.290 617 F C 2.602 178.361 175.800 -0.067 0.000 1.075 617 F CA 0.455 58.423 58.000 -0.052 0.000 1.380 617 F CB -1.078 37.902 39.000 -0.033 0.000 1.093 617 F HN -0.068 nan 8.300 nan 0.000 0.524 618 A N 0.830 123.745 122.820 0.159 0.000 2.084 618 A HA -0.144 4.175 4.320 -0.003 0.000 0.221 618 A C 1.635 179.215 177.584 -0.007 0.000 1.161 618 A CA 1.521 53.596 52.037 0.062 0.000 0.653 618 A CB -1.418 17.618 19.000 0.061 0.000 0.802 618 A HN 0.481 nan 8.150 nan 0.000 0.457 619 I N -4.687 115.853 120.570 -0.051 0.000 3.626 619 I HA 0.607 4.775 4.170 -0.003 0.000 0.345 619 I C 0.326 176.182 176.117 -0.436 0.000 1.502 619 I CA 0.388 61.558 61.300 -0.217 0.000 1.135 619 I CB 0.506 38.402 38.000 -0.172 0.000 1.456 619 I HN 0.115 nan 8.210 nan 0.000 0.460 620 E N 1.383 121.442 120.200 -0.235 0.000 2.267 620 E HA 0.342 4.691 4.350 -0.003 0.000 0.186 620 E C 0.314 176.859 176.600 -0.092 0.000 0.954 620 E CA 0.690 56.966 56.400 -0.206 0.000 1.414 620 E CB 0.676 30.288 29.700 -0.147 0.000 2.698 620 E HN 0.673 nan 8.360 nan 0.000 0.927 621 G N 0.000 108.758 108.800 -0.070 0.000 5.446 621 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 621 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 621 G CA 0.000 45.062 45.100 -0.063 0.000 0.502 621 G HN 0.000 nan 8.290 nan 0.000 0.925