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 1bhq_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 0.000 174.535 174.600 -0.109 0.000 1.055 433 S CA 0.000 58.209 58.200 0.016 0.000 1.107 433 S CB 0.000 63.214 63.200 0.023 0.000 0.593 434 D N 2.698 123.021 120.400 -0.128 0.000 2.494 434 D HA 0.351 4.989 4.640 -0.003 0.000 0.217 434 D C -0.265 176.132 176.300 0.162 0.000 1.153 434 D CA 0.034 53.785 54.000 -0.416 0.000 0.954 434 D CB 0.230 40.607 40.800 -0.704 0.000 1.034 434 D HN 0.408 nan 8.370 nan 0.000 0.518 435 I N 1.622 122.318 120.570 0.211 0.000 2.315 435 I HA 0.459 4.627 4.170 -0.003 0.000 0.291 435 I C 0.294 176.609 176.117 0.329 0.000 1.006 435 I CA -0.522 60.889 61.300 0.186 0.000 1.265 435 I CB 1.262 39.172 38.000 -0.151 0.000 1.387 435 I HN 0.181 nan 8.210 nan 0.000 0.475 436 A N 6.754 129.698 122.820 0.206 0.000 2.449 436 A HA 0.818 5.136 4.320 -0.003 0.000 0.302 436 A C -1.270 176.274 177.584 -0.068 0.000 1.048 436 A CA -0.393 51.633 52.037 -0.018 0.000 0.708 436 A CB 0.971 19.781 19.000 -0.315 0.000 1.274 436 A HN 0.495 nan 8.150 nan 0.000 0.410 437 F N 1.059 121.015 119.950 0.011 0.000 2.436 437 F HA 0.592 5.117 4.527 -0.003 0.000 0.340 437 F C -0.122 175.719 175.800 0.068 0.000 1.113 437 F CA -0.663 57.380 58.000 0.071 0.000 1.022 437 F CB 2.038 41.074 39.000 0.060 0.000 1.128 437 F HN 0.401 nan 8.300 nan 0.000 0.466 438 L N 6.135 127.550 121.223 0.321 0.000 2.294 438 L HA 0.597 4.935 4.340 -0.003 0.000 0.283 438 L C -0.608 176.519 176.870 0.427 0.000 1.015 438 L CA -0.538 54.494 54.840 0.319 0.000 0.831 438 L CB 0.526 42.716 42.059 0.219 0.000 1.217 438 L HN 0.492 nan 8.230 nan 0.000 0.420 439 I N 0.695 121.517 120.570 0.421 0.000 2.378 439 I HA 0.472 4.640 4.170 -0.003 0.000 0.291 439 I C -0.485 175.755 176.117 0.206 0.000 0.992 439 I CA -0.779 60.706 61.300 0.309 0.000 1.154 439 I CB 1.601 39.687 38.000 0.143 0.000 1.315 439 I HN 0.416 nan 8.210 nan 0.000 0.448 440 D N 5.421 125.850 120.400 0.048 0.000 2.342 440 D HA 0.182 4.820 4.640 -0.003 0.000 0.260 440 D C 0.732 176.984 176.300 -0.081 0.000 1.278 440 D CA 0.070 53.850 54.000 -0.368 0.000 0.910 440 D CB 1.433 42.193 40.800 -0.066 0.000 1.079 440 D HN 0.872 nan 8.370 nan 0.000 0.496 441 G N 2.685 111.408 108.800 -0.129 0.000 4.125 441 G HA2 0.156 4.114 3.960 -0.003 0.000 0.301 441 G HA3 0.156 4.114 3.960 -0.003 0.000 0.301 441 G C 0.403 175.213 174.900 -0.151 0.000 1.273 441 G CA -0.342 44.790 45.100 0.053 0.000 1.095 441 G HN 0.458 nan 8.290 nan 0.000 0.582 442 S N -0.751 114.868 115.700 -0.134 0.000 2.576 442 S HA 0.401 4.870 4.470 -0.003 0.000 0.276 442 S C 1.260 175.778 174.600 -0.136 0.000 1.339 442 S CA 0.139 58.263 58.200 -0.125 0.000 1.039 442 S CB 1.905 65.063 63.200 -0.070 0.000 0.902 442 S HN 0.316 nan 8.310 nan 0.000 0.516 443 G N 0.433 109.155 108.800 -0.130 0.000 3.332 443 G HA2 0.230 4.188 3.960 -0.003 0.000 0.242 443 G HA3 0.230 4.188 3.960 -0.003 0.000 0.242 443 G C 0.813 175.657 174.900 -0.094 0.000 1.276 443 G CA 0.061 45.082 45.100 -0.132 0.000 0.988 443 G HN 0.925 nan 8.290 nan 0.000 0.517 444 S N -0.732 114.922 115.700 -0.077 0.000 2.523 444 S HA 0.309 4.777 4.470 -0.003 0.000 0.217 444 S C 0.615 175.194 174.600 -0.035 0.000 0.996 444 S CA -0.348 57.823 58.200 -0.049 0.000 0.921 444 S CB 0.226 63.401 63.200 -0.041 0.000 0.829 444 S HN 0.171 nan 8.310 nan 0.000 0.495 445 I N 4.627 125.152 120.570 -0.074 0.000 2.310 445 I HA 0.334 4.503 4.170 -0.003 0.000 0.287 445 I C 0.093 176.106 176.117 -0.173 0.000 1.073 445 I CA -1.018 60.194 61.300 -0.145 0.000 1.216 445 I CB 0.893 38.801 38.000 -0.153 0.000 1.415 445 I HN 0.332 nan 8.210 nan 0.000 0.480 446 I N 5.965 126.437 120.570 -0.163 0.000 2.741 446 I HA 0.085 4.253 4.170 -0.003 0.000 0.288 446 I C -1.195 174.845 176.117 -0.129 0.000 1.192 446 I CA -1.210 60.026 61.300 -0.108 0.000 1.426 446 I CB -0.123 37.866 38.000 -0.019 0.000 1.367 446 I HN 0.351 nan 8.210 nan 0.000 0.563 447 P HA -0.356 nan 4.420 nan 0.000 0.233 447 P C 1.291 178.642 177.300 0.085 0.000 1.146 447 P CA 2.648 65.757 63.100 0.014 0.000 0.931 447 P CB -0.638 31.089 31.700 0.044 0.000 0.777 448 H N -1.066 118.000 119.070 -0.006 0.000 2.372 448 H HA 0.006 4.561 4.556 -0.003 0.000 0.301 448 H C 1.315 176.627 175.328 -0.027 0.000 1.065 448 H CA 1.325 57.373 56.048 0.000 0.000 1.364 448 H CB -1.212 28.554 29.762 0.006 0.000 1.406 448 H HN 0.085 nan 8.280 nan 0.000 0.521 449 D N 0.567 120.596 120.400 -0.618 0.000 2.178 449 D HA -0.092 4.547 4.640 -0.003 0.000 0.201 449 D C 1.807 177.738 176.300 -0.615 0.000 0.980 449 D CA 0.808 54.441 54.000 -0.612 0.000 0.842 449 D CB -0.525 39.845 40.800 -0.717 0.000 0.948 449 D HN 0.349 nan 8.370 nan 0.000 0.472 450 F N 0.530 120.157 119.950 -0.538 0.000 2.512 450 F HA 0.069 4.594 4.527 -0.003 0.000 0.296 450 F C 2.136 177.809 175.800 -0.212 0.000 1.110 450 F CA 0.379 58.143 58.000 -0.393 0.000 1.446 450 F CB 0.227 39.053 39.000 -0.290 0.000 1.092 450 F HN -0.262 nan 8.300 nan 0.000 0.554 451 R N 0.862 121.361 120.500 -0.002 0.000 2.066 451 R HA -0.054 4.284 4.340 -0.003 0.000 0.232 451 R C 2.245 178.502 176.300 -0.072 0.000 1.131 451 R CA 1.684 57.787 56.100 0.005 0.000 0.955 451 R CB -0.470 29.872 30.300 0.069 0.000 0.851 451 R HN 0.198 nan 8.270 nan 0.000 0.432 452 R N -0.141 120.326 120.500 -0.056 0.000 2.082 452 R HA -0.117 4.222 4.340 -0.003 0.000 0.228 452 R C 2.423 178.716 176.300 -0.012 0.000 1.140 452 R CA 1.992 58.095 56.100 0.005 0.000 0.920 452 R CB -0.682 29.668 30.300 0.083 0.000 0.828 452 R HN 0.292 nan 8.270 nan 0.000 0.430 453 M N 1.426 120.987 119.600 -0.066 0.000 2.270 453 M HA -0.371 4.107 4.480 -0.003 0.000 0.254 453 M C 2.230 178.469 176.300 -0.102 0.000 1.072 453 M CA 2.092 57.361 55.300 -0.053 0.000 1.077 453 M CB -0.237 32.215 32.600 -0.246 0.000 1.288 453 M HN 0.039 nan 8.290 nan 0.000 0.424 454 K N -0.472 119.748 120.400 -0.300 0.000 2.211 454 K HA -0.249 4.069 4.320 -0.003 0.000 0.204 454 K C 1.727 178.233 176.600 -0.155 0.000 1.047 454 K CA 1.925 58.041 56.287 -0.286 0.000 0.935 454 K CB -0.090 32.177 32.500 -0.388 0.000 0.728 454 K HN 0.465 nan 8.250 nan 0.000 0.452 455 E N -0.150 120.001 120.200 -0.082 0.000 2.230 455 E HA -0.115 4.234 4.350 -0.003 0.000 0.192 455 E C 1.494 178.055 176.600 -0.064 0.000 0.987 455 E CA 0.642 57.005 56.400 -0.061 0.000 0.841 455 E CB -0.302 29.386 29.700 -0.021 0.000 0.783 455 E HN 0.339 nan 8.360 nan 0.000 0.481 456 F N 0.294 120.166 119.950 -0.130 0.000 2.046 456 F HA -0.222 4.303 4.527 -0.003 0.000 0.297 456 F C 1.950 177.638 175.800 -0.187 0.000 1.123 456 F CA 1.815 59.742 58.000 -0.121 0.000 1.199 456 F CB -0.567 38.386 39.000 -0.078 0.000 0.972 456 F HN -0.056 nan 8.300 nan 0.000 0.474 457 V N -0.268 119.533 119.914 -0.188 0.000 2.287 457 V HA -0.342 3.776 4.120 -0.003 0.000 0.248 457 V C 2.523 178.320 176.094 -0.494 0.000 1.053 457 V CA 2.199 64.212 62.300 -0.478 0.000 1.027 457 V CB -1.204 30.341 31.823 -0.463 0.000 0.646 457 V HN 0.402 nan 8.190 nan 0.000 0.447 458 S N -0.414 115.091 115.700 -0.325 0.000 2.387 458 S HA -0.231 4.237 4.470 -0.003 0.000 0.230 458 S C 2.059 176.497 174.600 -0.270 0.000 1.035 458 S CA 2.086 60.132 58.200 -0.257 0.000 1.014 458 S CB -0.428 62.672 63.200 -0.168 0.000 0.836 458 S HN 0.729 nan 8.310 nan 0.000 0.466 459 T N 1.638 116.011 114.554 -0.301 0.000 2.701 459 T HA -0.024 4.325 4.350 -0.003 0.000 0.263 459 T C 1.936 176.451 174.700 -0.309 0.000 1.040 459 T CA 1.164 63.094 62.100 -0.282 0.000 1.147 459 T CB -0.436 68.263 68.868 -0.282 0.000 0.865 459 T HN 0.176 nan 8.240 nan 0.000 0.426 460 V N 1.607 121.255 119.914 -0.443 0.000 2.407 460 V HA -0.182 3.936 4.120 -0.003 0.000 0.248 460 V C 2.438 178.437 176.094 -0.158 0.000 1.055 460 V CA 1.635 63.746 62.300 -0.314 0.000 1.049 460 V CB -0.600 31.008 31.823 -0.358 0.000 0.662 460 V HN 0.498 nan 8.190 nan 0.000 0.455 461 M N -0.864 118.562 119.600 -0.289 0.000 2.132 461 M HA -0.174 4.304 4.480 -0.003 0.000 0.263 461 M C 2.141 178.278 176.300 -0.273 0.000 1.065 461 M CA 1.796 56.771 55.300 -0.541 0.000 1.122 461 M CB -0.473 31.550 32.600 -0.960 0.000 1.365 461 M HN 0.342 nan 8.290 nan 0.000 0.411 462 E N 0.134 120.232 120.200 -0.170 0.000 2.106 462 E HA -0.205 4.143 4.350 -0.003 0.000 0.192 462 E C 2.075 178.697 176.600 0.036 0.000 0.984 462 E CA 1.000 57.373 56.400 -0.044 0.000 0.806 462 E CB -0.110 29.555 29.700 -0.059 0.000 0.750 462 E HN 0.593 nan 8.360 nan 0.000 0.458 463 Q N 0.004 119.801 119.800 -0.006 0.000 2.172 463 Q HA -0.039 4.299 4.340 -0.003 0.000 0.200 463 Q C 1.873 177.967 176.000 0.156 0.000 0.964 463 Q CA 0.791 56.612 55.803 0.030 0.000 0.855 463 Q CB 0.200 28.886 28.738 -0.088 0.000 0.918 463 Q HN 0.310 nan 8.270 nan 0.000 0.444 464 L N 0.163 121.504 121.223 0.197 0.000 2.640 464 L HA 0.150 4.488 4.340 -0.003 0.000 0.230 464 L C 0.717 177.965 176.870 0.630 0.000 1.123 464 L CA -0.148 54.927 54.840 0.391 0.000 0.900 464 L CB 0.215 42.425 42.059 0.252 0.000 1.146 464 L HN -0.060 nan 8.230 nan 0.000 0.484 465 K N 2.286 122.985 120.400 0.499 0.000 2.163 465 K HA 0.011 4.330 4.320 -0.003 0.000 0.267 465 K C 0.414 177.209 176.600 0.324 0.000 1.098 465 K CA 0.124 56.706 56.287 0.492 0.000 1.062 465 K CB 0.296 33.034 32.500 0.397 0.000 1.033 465 K HN 0.226 nan 8.250 nan 0.000 0.396 466 K N 0.399 120.956 120.400 0.262 0.000 3.073 466 K HA 0.006 4.325 4.320 -0.003 0.000 0.232 466 K C 1.555 178.238 176.600 0.137 0.000 1.135 466 K CA 0.687 57.043 56.287 0.114 0.000 1.428 466 K CB -0.045 32.471 32.500 0.027 0.000 1.921 466 K HN 0.547 nan 8.250 nan 0.000 0.546 467 S N -0.320 115.443 115.700 0.105 0.000 2.741 467 S HA 0.130 4.598 4.470 -0.003 0.000 0.245 467 S C 1.390 176.066 174.600 0.127 0.000 1.083 467 S CA -0.341 57.926 58.200 0.111 0.000 0.873 467 S CB 0.151 63.391 63.200 0.066 0.000 0.814 467 S HN 0.230 nan 8.310 nan 0.000 0.476 468 K N 1.738 122.195 120.400 0.095 0.000 2.374 468 K HA 0.263 4.581 4.320 -0.003 0.000 0.196 468 K C -0.375 176.271 176.600 0.077 0.000 1.023 468 K CA 0.064 56.402 56.287 0.085 0.000 1.103 468 K CB 0.351 32.884 32.500 0.054 0.000 0.848 468 K HN 0.250 nan 8.250 nan 0.000 0.528 469 T N 1.985 116.592 114.554 0.089 0.000 2.851 469 T HA 0.263 4.611 4.350 -0.003 0.000 0.298 469 T C 0.068 174.754 174.700 -0.022 0.000 0.977 469 T CA 0.028 62.112 62.100 -0.026 0.000 1.126 469 T CB 0.646 69.479 68.868 -0.059 0.000 0.916 469 T HN 0.035 nan 8.240 nan 0.000 0.529 470 L N 2.761 123.891 121.223 -0.156 0.000 2.313 470 L HA 0.742 5.080 4.340 -0.003 0.000 0.268 470 L C -0.896 175.839 176.870 -0.225 0.000 1.010 470 L CA -0.999 53.888 54.840 0.078 0.000 0.814 470 L CB 1.397 43.658 42.059 0.337 0.000 1.304 470 L HN 0.546 nan 8.230 nan 0.000 0.441 471 F N -0.386 119.507 119.950 -0.096 0.000 2.599 471 F HA 0.621 5.146 4.527 -0.003 0.000 0.311 471 F C -0.039 175.392 175.800 -0.616 0.000 1.076 471 F CA -0.606 57.172 58.000 -0.369 0.000 0.937 471 F CB 2.287 40.907 39.000 -0.633 0.000 1.282 471 F HN 0.285 nan 8.300 nan 0.000 0.460 472 S N 2.259 117.578 115.700 -0.635 0.000 2.543 472 S HA 0.795 5.264 4.470 -0.003 0.000 0.273 472 S C -2.329 171.843 174.600 -0.714 0.000 1.152 472 S CA -0.411 57.213 58.200 -0.961 0.000 0.910 472 S CB 1.356 63.580 63.200 -1.627 0.000 1.105 472 S HN 0.664 nan 8.310 nan 0.000 0.465 473 L N 4.956 125.635 121.223 -0.907 0.000 2.434 473 L HA 0.923 5.262 4.340 -0.003 0.000 0.260 473 L C -1.292 175.444 176.870 -0.222 0.000 0.983 473 L CA -0.452 54.096 54.840 -0.486 0.000 0.820 473 L CB 1.982 43.703 42.059 -0.564 0.000 1.361 473 L HN 0.959 nan 8.230 nan 0.000 0.410 474 M N 1.951 121.562 119.600 0.017 0.000 2.465 474 M HA 0.560 5.038 4.480 -0.003 0.000 0.284 474 M C -1.648 174.820 176.300 0.280 0.000 1.212 474 M CA -0.621 54.736 55.300 0.095 0.000 0.910 474 M CB 1.974 34.611 32.600 0.062 0.000 1.725 474 M HN 0.624 nan 8.290 nan 0.000 0.477 475 Q N 2.504 122.490 119.800 0.310 0.000 2.274 475 Q HA 0.675 5.013 4.340 -0.003 0.000 0.260 475 Q C -2.096 174.088 176.000 0.308 0.000 0.974 475 Q CA -0.715 55.306 55.803 0.364 0.000 0.876 475 Q CB 1.915 30.978 28.738 0.542 0.000 1.297 475 Q HN 0.813 nan 8.270 nan 0.000 0.446 476 Y N 0.702 121.090 120.300 0.146 0.000 2.581 476 Y HA 0.729 5.277 4.550 -0.002 0.000 0.345 476 Y C -0.488 175.359 175.900 -0.088 0.000 1.036 476 Y CA -0.068 58.047 58.100 0.024 0.000 1.042 476 Y CB 1.632 40.249 38.460 0.262 0.000 1.289 476 Y HN 0.734 nan 8.280 nan 0.000 0.471 477 S N 0.986 116.497 115.700 -0.315 0.000 6.075 477 S HA 0.114 4.582 4.470 -0.003 0.000 0.116 477 S C 0.374 174.694 174.600 -0.467 0.000 1.284 477 S CA 0.188 58.193 58.200 -0.324 0.000 1.186 477 S CB 0.049 63.077 63.200 -0.288 0.000 1.959 477 S HN 0.851 nan 8.310 nan 0.000 0.634 478 E N 0.915 120.738 120.200 -0.629 0.000 2.536 478 E HA 0.398 4.746 4.350 -0.003 0.000 0.220 478 E C -0.159 176.012 176.600 -0.716 0.000 0.876 478 E CA -0.227 55.650 56.400 -0.873 0.000 1.190 478 E CB 0.536 29.927 29.700 -0.516 0.000 1.191 478 E HN 0.625 nan 8.360 nan 0.000 0.557 479 E N 0.357 120.168 120.200 -0.648 0.000 2.235 479 E HA 0.529 4.877 4.350 -0.003 0.000 0.265 479 E C -1.411 174.784 176.600 -0.674 0.000 0.940 479 E CA -0.880 55.254 56.400 -0.443 0.000 0.819 479 E CB 1.718 31.292 29.700 -0.211 0.000 1.206 479 E HN -0.013 nan 8.360 nan 0.000 0.409 480 F N 0.896 120.855 119.950 0.016 0.000 2.539 480 F HA 0.355 4.880 4.527 -0.003 0.000 0.328 480 F C 0.106 175.898 175.800 -0.014 0.000 1.148 480 F CA -0.908 57.117 58.000 0.042 0.000 0.940 480 F CB 1.322 40.355 39.000 0.055 0.000 1.194 480 F HN 0.017 nan 8.300 nan 0.000 0.438 481 R N 4.244 124.790 120.500 0.077 0.000 2.233 481 R HA 0.453 4.791 4.340 -0.003 0.000 0.334 481 R C -0.658 175.459 176.300 -0.304 0.000 1.037 481 R CA -0.365 55.648 56.100 -0.143 0.000 0.920 481 R CB 1.064 31.233 30.300 -0.218 0.000 1.137 481 R HN 0.705 nan 8.270 nan 0.000 0.492 482 I N 4.924 125.366 120.570 -0.214 0.000 2.281 482 I HA 0.058 4.226 4.170 -0.003 0.000 0.293 482 I C 1.462 177.454 176.117 -0.208 0.000 1.085 482 I CA -0.304 60.891 61.300 -0.175 0.000 1.257 482 I CB 0.589 38.553 38.000 -0.061 0.000 1.430 482 I HN 0.477 nan 8.210 nan 0.000 0.489 483 H N 6.505 125.598 119.070 0.039 0.000 2.462 483 H HA 0.037 4.592 4.556 -0.003 0.000 0.292 483 H C -0.106 175.397 175.328 0.292 0.000 1.049 483 H CA 1.024 57.154 56.048 0.138 0.000 1.334 483 H CB 0.138 29.990 29.762 0.149 0.000 1.404 483 H HN 0.598 nan 8.280 nan 0.000 0.544 484 F N -1.460 118.545 119.950 0.091 0.000 2.767 484 F HA 0.340 4.866 4.527 -0.002 0.000 0.317 484 F C -1.001 174.780 175.800 -0.030 0.000 1.119 484 F CA -1.228 56.805 58.000 0.056 0.000 0.971 484 F CB 0.676 39.737 39.000 0.102 0.000 1.251 484 F HN -0.139 nan 8.300 nan 0.000 0.450 485 T N -0.714 113.949 114.554 0.182 0.000 2.918 485 T HA 0.506 4.855 4.350 -0.003 0.000 0.286 485 T C 0.506 175.325 174.700 0.199 0.000 1.026 485 T CA -0.530 61.581 62.100 0.019 0.000 1.031 485 T CB 1.170 70.087 68.868 0.082 0.000 1.046 485 T HN 0.558 nan 8.240 nan 0.000 0.479 486 F N 0.633 120.705 119.950 0.203 0.000 2.141 486 F HA -0.074 4.451 4.527 -0.003 0.000 0.300 486 F C 2.611 178.575 175.800 0.272 0.000 1.079 486 F CA 1.762 59.901 58.000 0.232 0.000 1.264 486 F CB -0.485 38.579 39.000 0.107 0.000 1.011 486 F HN 0.621 nan 8.300 nan 0.000 0.487 487 K N 0.358 120.984 120.400 0.376 0.000 2.209 487 K HA -0.186 4.132 4.320 -0.003 0.000 0.204 487 K C 1.687 178.420 176.600 0.222 0.000 1.048 487 K CA 1.674 58.117 56.287 0.259 0.000 0.940 487 K CB -0.031 32.584 32.500 0.191 0.000 0.729 487 K HN 0.385 nan 8.250 nan 0.000 0.451 488 E N -0.567 119.782 120.200 0.248 0.000 2.099 488 E HA -0.084 4.264 4.350 -0.003 0.000 0.191 488 E C 1.655 178.349 176.600 0.157 0.000 0.962 488 E CA 0.402 56.906 56.400 0.173 0.000 0.826 488 E CB -0.239 29.568 29.700 0.177 0.000 0.788 488 E HN 0.193 nan 8.360 nan 0.000 0.461 489 F N 3.313 123.353 119.950 0.150 0.000 2.106 489 F HA -0.346 4.180 4.527 -0.003 0.000 0.299 489 F C 2.312 178.183 175.800 0.117 0.000 1.082 489 F CA 2.424 60.503 58.000 0.132 0.000 1.244 489 F CB -0.152 39.055 39.000 0.344 0.000 0.997 489 F HN 0.007 nan 8.300 nan 0.000 0.486 490 Q N 0.088 119.984 119.800 0.160 0.000 2.435 490 Q HA -0.125 4.214 4.340 -0.003 0.000 0.207 490 Q C 0.226 176.197 176.000 -0.048 0.000 0.956 490 Q CA 1.191 57.025 55.803 0.051 0.000 0.917 490 Q CB -0.773 28.081 28.738 0.193 0.000 0.997 490 Q HN 0.649 nan 8.270 nan 0.000 0.497 491 N N 0.326 118.991 118.700 -0.057 0.000 2.458 491 N HA 0.151 4.889 4.740 -0.003 0.000 0.274 491 N C -0.920 174.517 175.510 -0.120 0.000 1.242 491 N CA -0.459 52.554 53.050 -0.062 0.000 0.904 491 N CB 0.697 39.176 38.487 -0.013 0.000 1.206 491 N HN 0.190 nan 8.380 nan 0.000 0.510 492 N N -0.590 117.975 118.700 -0.225 0.000 3.928 492 N HA -0.012 4.727 4.740 -0.003 0.000 0.105 492 N C -3.055 172.147 175.510 -0.514 0.000 0.878 492 N CA -0.436 52.448 53.050 -0.276 0.000 2.921 492 N CB -0.153 38.214 38.487 -0.199 0.000 1.365 492 N HN 0.003 nan 8.380 nan 0.000 0.796 493 P HA 0.203 nan 4.420 nan 0.000 0.228 493 P C -0.784 176.176 177.300 -0.566 0.000 1.748 493 P CA 0.226 62.560 63.100 -1.276 0.000 0.909 493 P CB -0.488 30.642 31.700 -0.951 0.000 1.882 494 N N 1.299 119.781 118.700 -0.364 0.000 2.696 494 N HA 0.209 4.947 4.740 -0.003 0.000 0.246 494 N C -1.934 173.514 175.510 -0.102 0.000 1.057 494 N CA -2.462 50.496 53.050 -0.153 0.000 0.867 494 N CB 1.327 39.723 38.487 -0.151 0.000 1.141 494 N HN -0.140 nan 8.380 nan 0.000 0.517 495 P HA -0.125 nan 4.420 nan 0.000 0.217 495 P C 1.227 178.483 177.300 -0.073 0.000 1.148 495 P CA 1.089 64.171 63.100 -0.030 0.000 0.834 495 P CB 0.456 32.099 31.700 -0.095 0.000 0.783 496 R N -0.974 119.479 120.500 -0.078 0.000 2.092 496 R HA -0.011 4.328 4.340 -0.003 0.000 0.231 496 R C 2.435 178.692 176.300 -0.072 0.000 1.119 496 R CA 1.232 57.287 56.100 -0.075 0.000 0.970 496 R CB -1.615 28.646 30.300 -0.065 0.000 0.864 496 R HN 0.221 nan 8.270 nan 0.000 0.440 497 S N 0.788 116.436 115.700 -0.087 0.000 2.345 497 S HA -0.001 4.467 4.470 -0.003 0.000 0.220 497 S C 2.015 176.554 174.600 -0.103 0.000 1.031 497 S CA 0.850 58.994 58.200 -0.093 0.000 0.996 497 S CB -0.055 63.079 63.200 -0.110 0.000 0.882 497 S HN 0.192 nan 8.310 nan 0.000 0.445 498 L N 0.861 121.989 121.223 -0.159 0.000 2.179 498 L HA 0.058 4.397 4.340 -0.003 0.000 0.208 498 L C 2.230 179.106 176.870 0.011 0.000 1.096 498 L CA 0.532 55.262 54.840 -0.182 0.000 0.779 498 L CB -0.282 41.376 42.059 -0.667 0.000 0.922 498 L HN 0.225 nan 8.230 nan 0.000 0.443 499 V N 0.568 120.489 119.914 0.012 0.000 2.788 499 V HA -0.184 3.934 4.120 -0.003 0.000 0.251 499 V C 2.446 178.513 176.094 -0.045 0.000 1.068 499 V CA 1.399 63.702 62.300 0.004 0.000 1.090 499 V CB -0.452 31.343 31.823 -0.046 0.000 0.710 499 V HN 0.549 nan 8.190 nan 0.000 0.467 500 K N 1.723 122.099 120.400 -0.039 0.000 2.026 500 K HA -0.114 4.204 4.320 -0.003 0.000 0.208 500 K C -0.714 175.877 176.600 -0.015 0.000 1.048 500 K CA 1.606 57.873 56.287 -0.033 0.000 0.929 500 K CB -1.721 30.761 32.500 -0.031 0.000 0.713 500 K HN 0.449 nan 8.250 nan 0.000 0.439 501 P HA 0.165 nan 4.420 nan 0.000 0.255 501 P C -0.130 177.185 177.300 0.025 0.000 1.301 501 P CA 0.078 63.187 63.100 0.015 0.000 0.817 501 P CB -0.112 31.601 31.700 0.022 0.000 1.259 502 I N 0.530 121.093 120.570 -0.012 0.000 2.754 502 I HA 0.082 4.251 4.170 -0.003 0.000 0.285 502 I C 0.825 176.983 176.117 0.068 0.000 1.166 502 I CA 0.291 61.559 61.300 -0.053 0.000 1.417 502 I CB 0.615 38.456 38.000 -0.266 0.000 1.382 502 I HN -0.004 nan 8.210 nan 0.000 0.588 503 T N 2.735 117.345 114.554 0.093 0.000 2.824 503 T HA 0.313 4.661 4.350 -0.003 0.000 0.282 503 T C -0.468 174.217 174.700 -0.025 0.000 0.993 503 T CA -0.866 61.257 62.100 0.038 0.000 0.967 503 T CB 1.752 70.635 68.868 0.025 0.000 0.960 503 T HN 0.640 nan 8.240 nan 0.000 0.441 504 Q N 1.871 121.496 119.800 -0.291 0.000 2.540 504 Q HA 0.236 4.575 4.340 -0.003 0.000 0.256 504 Q C 0.121 175.947 176.000 -0.290 0.000 1.084 504 Q CA -0.163 55.267 55.803 -0.622 0.000 0.956 504 Q CB 0.446 28.438 28.738 -1.243 0.000 1.303 504 Q HN 0.838 nan 8.270 nan 0.000 0.509 505 L N 2.359 123.425 121.223 -0.262 0.000 2.642 505 L HA 0.087 4.425 4.340 -0.003 0.000 0.233 505 L C 1.264 178.026 176.870 -0.179 0.000 1.077 505 L CA 0.065 54.801 54.840 -0.172 0.000 0.879 505 L CB 0.110 42.089 42.059 -0.133 0.000 1.151 505 L HN 0.868 nan 8.230 nan 0.000 0.495 506 L N -1.117 119.981 121.223 -0.207 0.000 4.749 506 L HA -0.326 4.013 4.340 -0.003 0.000 0.383 506 L C 1.664 178.459 176.870 -0.125 0.000 0.807 506 L CA 1.052 55.794 54.840 -0.165 0.000 2.464 506 L CB -2.321 39.655 42.059 -0.139 0.000 0.940 506 L HN 0.466 nan 8.230 nan 0.000 0.659 507 G N 0.345 109.070 108.800 -0.125 0.000 2.050 507 G HA2 -0.017 3.941 3.960 -0.003 0.000 0.870 507 G HA3 -0.017 3.941 3.960 -0.003 0.000 0.870 507 G C 0.529 175.392 174.900 -0.061 0.000 1.259 507 G CA 0.880 45.919 45.100 -0.102 0.000 1.276 507 G HN 0.408 nan 8.290 nan 0.000 0.686 508 R N -2.422 118.065 120.500 -0.022 0.000 2.917 508 R HA 0.525 4.863 4.340 -0.003 0.000 0.220 508 R C -0.625 175.758 176.300 0.138 0.000 1.485 508 R CA -0.521 55.646 56.100 0.112 0.000 1.037 508 R CB 0.332 30.811 30.300 0.297 0.000 1.929 508 R HN 0.397 nan 8.270 nan 0.000 0.526 509 T N 1.432 116.180 114.554 0.323 0.000 2.821 509 T HA 0.240 4.588 4.350 -0.003 0.000 0.307 509 T C -0.755 174.296 174.700 0.586 0.000 1.034 509 T CA -0.522 61.823 62.100 0.409 0.000 0.953 509 T CB 0.503 69.590 68.868 0.364 0.000 0.968 509 T HN 0.410 nan 8.240 nan 0.000 0.462 510 H N 1.575 120.871 119.070 0.377 0.000 2.539 510 H HA 0.269 4.824 4.556 -0.002 0.000 0.293 510 H C 1.717 177.220 175.328 0.291 0.000 1.156 510 H CA -0.823 55.422 56.048 0.328 0.000 1.012 510 H CB -0.335 29.662 29.762 0.390 0.000 1.600 510 H HN 0.537 nan 8.280 nan 0.000 0.538 511 T N 0.225 114.987 114.554 0.347 0.000 2.594 511 T HA -0.352 3.996 4.350 -0.003 0.000 0.266 511 T C 2.413 177.125 174.700 0.019 0.000 1.070 511 T CA 2.163 64.269 62.100 0.011 0.000 1.166 511 T CB -0.327 68.713 68.868 0.288 0.000 0.862 511 T HN 0.615 nan 8.240 nan 0.000 0.436 512 A N 1.320 124.151 122.820 0.018 0.000 1.859 512 A HA -0.249 4.070 4.320 -0.003 0.000 0.218 512 A C 2.597 180.163 177.584 -0.029 0.000 1.209 512 A CA 2.819 54.810 52.037 -0.077 0.000 0.639 512 A CB -1.595 17.167 19.000 -0.397 0.000 0.835 512 A HN 0.531 nan 8.150 nan 0.000 0.450 513 T N -0.424 114.130 114.554 0.001 0.000 2.778 513 T HA -0.071 4.277 4.350 -0.003 0.000 0.269 513 T C 1.838 176.405 174.700 -0.221 0.000 1.050 513 T CA 1.587 63.658 62.100 -0.048 0.000 1.137 513 T CB -0.600 68.344 68.868 0.128 0.000 0.860 513 T HN 0.664 nan 8.240 nan 0.000 0.468 514 G N 1.145 109.918 108.800 -0.044 0.000 2.394 514 G HA2 -0.073 3.886 3.960 -0.003 0.000 0.215 514 G HA3 -0.073 3.886 3.960 -0.003 0.000 0.215 514 G C 1.517 176.351 174.900 -0.111 0.000 1.165 514 G CA 0.318 45.369 45.100 -0.082 0.000 0.784 514 G HN 0.485 nan 8.290 nan 0.000 0.535 515 I N 0.456 120.984 120.570 -0.070 0.000 2.127 515 I HA -0.234 3.934 4.170 -0.003 0.000 0.241 515 I C 2.811 178.925 176.117 -0.006 0.000 1.075 515 I CA 1.624 62.923 61.300 -0.000 0.000 1.334 515 I CB -0.372 37.667 38.000 0.065 0.000 1.040 515 I HN 0.152 nan 8.210 nan 0.000 0.405 516 R N 1.747 122.223 120.500 -0.041 0.000 2.117 516 R HA -0.206 4.132 4.340 -0.003 0.000 0.243 516 R C 2.115 178.375 176.300 -0.067 0.000 1.143 516 R CA 1.683 57.753 56.100 -0.051 0.000 0.968 516 R CB -0.062 30.193 30.300 -0.076 0.000 0.863 516 R HN 0.370 nan 8.270 nan 0.000 0.444 517 K N -0.295 120.023 120.400 -0.136 0.000 2.296 517 K HA -0.000 4.318 4.320 -0.003 0.000 0.200 517 K C 1.979 178.554 176.600 -0.040 0.000 1.048 517 K CA 0.781 56.986 56.287 -0.136 0.000 0.966 517 K CB 0.240 32.573 32.500 -0.278 0.000 0.754 517 K HN 0.042 nan 8.250 nan 0.000 0.466 518 V N 1.301 121.215 119.914 0.000 0.000 2.229 518 V HA -0.235 3.883 4.120 -0.003 0.000 0.243 518 V C 2.342 178.549 176.094 0.187 0.000 1.042 518 V CA 1.532 63.874 62.300 0.071 0.000 1.000 518 V CB -0.346 31.543 31.823 0.110 0.000 0.637 518 V HN 0.019 nan 8.190 nan 0.000 0.446 519 V N -0.013 120.029 119.914 0.212 0.000 2.233 519 V HA -0.312 3.807 4.120 -0.003 0.000 0.247 519 V C 2.599 178.793 176.094 0.167 0.000 1.050 519 V CA 2.566 65.010 62.300 0.240 0.000 1.010 519 V CB -0.824 31.066 31.823 0.111 0.000 0.637 519 V HN 0.463 nan 8.190 nan 0.000 0.444 520 R N -0.094 120.453 120.500 0.079 0.000 2.103 520 R HA -0.183 4.155 4.340 -0.003 0.000 0.242 520 R C 2.024 178.356 176.300 0.053 0.000 1.142 520 R CA 2.080 58.207 56.100 0.045 0.000 0.960 520 R CB -0.201 30.100 30.300 0.001 0.000 0.858 520 R HN 0.624 nan 8.270 nan 0.000 0.439 521 E N -1.105 119.122 120.200 0.046 0.000 2.192 521 E HA 0.161 4.509 4.350 -0.003 0.000 0.196 521 E C 1.889 178.525 176.600 0.061 0.000 0.922 521 E CA 0.605 57.030 56.400 0.041 0.000 0.924 521 E CB -0.396 29.312 29.700 0.013 0.000 0.911 521 E HN 0.090 nan 8.360 nan 0.000 0.478 522 L N 0.075 121.312 121.223 0.023 0.000 1.978 522 L HA -0.162 4.176 4.340 -0.003 0.000 0.218 522 L C 1.275 178.201 176.870 0.094 0.000 1.075 522 L CA 1.257 56.073 54.840 -0.039 0.000 0.767 522 L CB -0.424 41.498 42.059 -0.227 0.000 0.890 522 L HN 0.122 nan 8.230 nan 0.000 0.434 523 F N 0.248 120.316 119.950 0.197 0.000 2.726 523 F HA 0.078 4.603 4.527 -0.003 0.000 0.296 523 F C 0.941 176.787 175.800 0.077 0.000 1.250 523 F CA -0.253 57.840 58.000 0.154 0.000 1.434 523 F CB -1.005 38.049 39.000 0.090 0.000 1.043 523 F HN 0.115 nan 8.300 nan 0.000 0.508 524 N N 0.841 119.671 118.700 0.217 0.000 2.489 524 N HA 0.166 4.904 4.740 -0.003 0.000 0.284 524 N C 1.353 176.936 175.510 0.120 0.000 1.158 524 N CA -0.294 52.837 53.050 0.135 0.000 0.965 524 N CB 1.065 39.611 38.487 0.098 0.000 1.195 524 N HN 0.267 nan 8.380 nan 0.000 0.506 525 I N 1.202 121.821 120.570 0.082 0.000 2.179 525 I HA -0.280 3.889 4.170 -0.003 0.000 0.242 525 I C 1.820 177.983 176.117 0.076 0.000 1.088 525 I CA 1.766 63.106 61.300 0.066 0.000 1.357 525 I CB -0.242 37.783 38.000 0.042 0.000 1.051 525 I HN 0.784 nan 8.210 nan 0.000 0.409 526 T N -1.462 113.135 114.554 0.072 0.000 2.977 526 T HA -0.075 4.273 4.350 -0.003 0.000 0.271 526 T C 1.208 175.964 174.700 0.094 0.000 1.105 526 T CA 0.920 63.063 62.100 0.072 0.000 1.116 526 T CB -0.548 68.355 68.868 0.058 0.000 0.878 526 T HN 0.318 nan 8.240 nan 0.000 0.509 527 N N 1.057 119.828 118.700 0.119 0.000 2.295 527 N HA 0.306 5.044 4.740 -0.003 0.000 0.221 527 N C 1.522 177.168 175.510 0.226 0.000 1.129 527 N CA 0.622 53.765 53.050 0.156 0.000 0.836 527 N CB 0.360 38.933 38.487 0.144 0.000 1.040 527 N HN 0.683 nan 8.380 nan 0.000 0.494 528 G N 0.536 109.444 108.800 0.180 0.000 2.336 528 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.233 528 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.233 528 G C 0.437 175.410 174.900 0.123 0.000 1.053 528 G CA 0.045 45.258 45.100 0.188 0.000 0.625 528 G HN 0.648 nan 8.290 nan 0.000 0.511 529 A N 0.932 123.819 122.820 0.112 0.000 2.608 529 A HA 0.408 4.726 4.320 -0.003 0.000 0.239 529 A C 0.782 178.350 177.584 -0.027 0.000 1.018 529 A CA 1.292 53.298 52.037 -0.052 0.000 0.766 529 A CB -0.043 18.988 19.000 0.052 0.000 0.928 529 A HN 0.715 nan 8.150 nan 0.000 0.512 530 R N 1.723 122.175 120.500 -0.080 0.000 2.346 530 R HA 0.242 4.581 4.340 -0.003 0.000 0.311 530 R C 1.301 177.568 176.300 -0.056 0.000 0.983 530 R CA -0.187 55.886 56.100 -0.045 0.000 0.880 530 R CB 1.458 31.732 30.300 -0.043 0.000 1.100 530 R HN 0.897 nan 8.270 nan 0.000 0.453 531 K N 1.720 122.095 120.400 -0.041 0.000 2.097 531 K HA -0.118 4.200 4.320 -0.003 0.000 0.206 531 K C 0.380 176.931 176.600 -0.082 0.000 1.049 531 K CA 1.262 57.516 56.287 -0.056 0.000 0.933 531 K CB 0.075 32.551 32.500 -0.040 0.000 0.717 531 K HN 0.424 nan 8.250 nan 0.000 0.442 532 N N 1.245 119.902 118.700 -0.072 0.000 2.322 532 N HA 0.130 4.868 4.740 -0.003 0.000 0.216 532 N C -0.487 174.961 175.510 -0.103 0.000 1.144 532 N CA 0.173 53.168 53.050 -0.091 0.000 0.830 532 N CB 0.827 39.280 38.487 -0.056 0.000 1.034 532 N HN 0.290 nan 8.380 nan 0.000 0.484 533 A N 0.274 123.030 122.820 -0.107 0.000 2.311 533 A HA 0.615 4.934 4.320 -0.003 0.000 0.334 533 A C -0.458 177.054 177.584 -0.121 0.000 1.139 533 A CA -0.547 51.451 52.037 -0.065 0.000 0.830 533 A CB 0.615 19.580 19.000 -0.057 0.000 1.234 533 A HN 0.091 nan 8.150 nan 0.000 0.483 534 F N 1.608 121.512 119.950 -0.076 0.000 2.504 534 F HA 0.218 4.744 4.527 -0.003 0.000 0.369 534 F C 0.840 176.577 175.800 -0.104 0.000 1.082 534 F CA 0.677 58.632 58.000 -0.075 0.000 1.216 534 F CB 0.857 39.839 39.000 -0.030 0.000 1.108 534 F HN 0.257 nan 8.300 nan 0.000 0.554 535 K N 6.305 126.677 120.400 -0.047 0.000 2.264 535 K HA 0.506 4.824 4.320 -0.003 0.000 0.277 535 K C -0.507 176.023 176.600 -0.118 0.000 1.067 535 K CA -0.103 56.026 56.287 -0.263 0.000 0.900 535 K CB 1.189 33.281 32.500 -0.681 0.000 1.124 535 K HN 0.541 nan 8.250 nan 0.000 0.469 536 I N 3.137 123.788 120.570 0.135 0.000 2.608 536 I HA 0.423 4.591 4.170 -0.003 0.000 0.295 536 I C -0.866 175.471 176.117 0.367 0.000 1.049 536 I CA -1.396 60.036 61.300 0.219 0.000 1.063 536 I CB 1.933 40.058 38.000 0.208 0.000 1.248 536 I HN 0.234 nan 8.210 nan 0.000 0.424 537 L N 6.707 128.089 121.223 0.263 0.000 2.438 537 L HA 0.630 4.968 4.340 -0.003 0.000 0.270 537 L C -1.347 175.618 176.870 0.158 0.000 0.972 537 L CA -0.406 54.567 54.840 0.222 0.000 0.831 537 L CB 1.989 44.210 42.059 0.270 0.000 1.273 537 L HN 0.337 nan 8.230 nan 0.000 0.405 538 V N 5.768 125.697 119.914 0.025 0.000 2.378 538 V HA 0.522 4.640 4.120 -0.003 0.000 0.288 538 V C -0.445 175.751 176.094 0.170 0.000 1.016 538 V CA -0.666 61.675 62.300 0.068 0.000 0.840 538 V CB 1.708 33.438 31.823 -0.154 0.000 0.994 538 V HN 0.514 nan 8.190 nan 0.000 0.431 539 V N 6.612 126.651 119.914 0.209 0.000 2.394 539 V HA 0.521 4.640 4.120 -0.003 0.000 0.282 539 V C -0.122 176.115 176.094 0.239 0.000 1.031 539 V CA -0.390 62.048 62.300 0.230 0.000 0.881 539 V CB 1.740 33.663 31.823 0.167 0.000 0.982 539 V HN 0.687 nan 8.190 nan 0.000 0.451 540 I N 4.122 124.864 120.570 0.288 0.000 2.382 540 I HA 0.474 4.642 4.170 -0.003 0.000 0.285 540 I C -0.022 176.263 176.117 0.280 0.000 1.007 540 I CA 0.014 61.448 61.300 0.222 0.000 1.142 540 I CB 1.866 39.984 38.000 0.196 0.000 1.289 540 I HN 0.633 nan 8.210 nan 0.000 0.453 541 T N 2.061 116.763 114.554 0.247 0.000 2.916 541 T HA 0.255 4.603 4.350 -0.003 0.000 0.292 541 T C 0.037 175.012 174.700 0.459 0.000 1.055 541 T CA -0.340 61.979 62.100 0.366 0.000 1.009 541 T CB 1.962 71.102 68.868 0.453 0.000 1.118 541 T HN 0.722 nan 8.240 nan 0.000 0.497 542 D N 1.085 121.781 120.400 0.493 0.000 2.407 542 D HA 0.416 5.054 4.640 -0.003 0.000 0.208 542 D C 0.596 176.989 176.300 0.155 0.000 1.083 542 D CA 0.374 54.630 54.000 0.426 0.000 0.844 542 D CB 0.237 41.219 40.800 0.302 0.000 0.967 542 D HN 0.809 nan 8.370 nan 0.000 0.506 543 G N -0.732 108.150 108.800 0.137 0.000 2.488 543 G HA2 0.257 4.216 3.960 -0.003 0.000 0.301 543 G HA3 0.257 4.216 3.960 -0.003 0.000 0.301 543 G C -1.366 173.548 174.900 0.024 0.000 1.339 543 G CA -0.894 44.023 45.100 -0.305 0.000 0.803 543 G HN 0.086 nan 8.290 nan 0.000 0.482 544 E N 0.437 120.611 120.200 -0.043 0.000 2.373 544 E HA 0.203 4.552 4.350 -0.003 0.000 0.263 544 E C 0.093 176.848 176.600 0.258 0.000 1.073 544 E CA -0.444 56.059 56.400 0.172 0.000 0.894 544 E CB 1.309 31.079 29.700 0.116 0.000 1.008 544 E HN 0.449 nan 8.360 nan 0.000 0.420 545 K N 3.262 123.848 120.400 0.310 0.000 2.395 545 K HA -0.015 4.304 4.320 -0.003 0.000 0.283 545 K C -1.276 175.490 176.600 0.277 0.000 1.068 545 K CA 0.177 56.636 56.287 0.287 0.000 1.039 545 K CB 0.043 32.653 32.500 0.184 0.000 0.924 545 K HN 0.329 nan 8.250 nan 0.000 0.468 546 F N 3.452 123.473 119.950 0.118 0.000 2.444 546 F HA 0.372 4.898 4.527 -0.002 0.000 0.342 546 F C 0.580 176.411 175.800 0.053 0.000 1.121 546 F CA 0.145 58.188 58.000 0.070 0.000 0.997 546 F CB 1.493 40.535 39.000 0.070 0.000 1.130 546 F HN 0.819 nan 8.300 nan 0.000 0.454 547 G N 4.221 112.738 108.800 -0.472 0.000 2.359 547 G HA2 -0.255 3.704 3.960 -0.003 0.000 0.298 547 G HA3 -0.255 3.704 3.960 -0.003 0.000 0.298 547 G C -0.943 173.693 174.900 -0.440 0.000 1.030 547 G CA 0.394 45.220 45.100 -0.458 0.000 1.149 547 G HN 0.858 nan 8.290 nan 0.000 0.512 548 D N -0.010 120.125 120.400 -0.443 0.000 2.391 548 D HA 0.571 5.209 4.640 -0.003 0.000 0.245 548 D C -0.308 175.816 176.300 -0.294 0.000 1.069 548 D CA -2.230 51.435 54.000 -0.559 0.000 0.831 548 D CB 1.550 42.077 40.800 -0.455 0.000 1.204 548 D HN 0.023 nan 8.370 nan 0.000 0.503 549 P HA -0.067 nan 4.420 nan 0.000 0.214 549 P C 0.139 177.365 177.300 -0.124 0.000 1.163 549 P CA 0.719 63.742 63.100 -0.129 0.000 0.889 549 P CB 0.131 31.787 31.700 -0.073 0.000 0.790 550 L N -1.309 119.837 121.223 -0.129 0.000 2.472 550 L HA 0.430 4.769 4.340 -0.003 0.000 0.260 550 L C 1.307 178.055 176.870 -0.203 0.000 1.209 550 L CA 0.602 55.362 54.840 -0.133 0.000 0.817 550 L CB -0.432 41.560 42.059 -0.112 0.000 1.106 550 L HN -0.022 nan 8.230 nan 0.000 0.479 551 G N -1.565 107.116 108.800 -0.199 0.000 2.816 551 G HA2 0.408 4.366 3.960 -0.003 0.000 0.288 551 G HA3 0.408 4.366 3.960 -0.003 0.000 0.288 551 G C -0.344 174.407 174.900 -0.248 0.000 1.334 551 G CA -0.266 44.674 45.100 -0.267 0.000 0.978 551 G HN 0.415 nan 8.290 nan 0.000 0.493 552 Y N -0.156 120.142 120.300 -0.003 0.000 2.220 552 Y HA 0.006 4.554 4.550 -0.003 0.000 0.291 552 Y C 2.853 178.744 175.900 -0.016 0.000 1.129 552 Y CA 1.492 59.587 58.100 -0.007 0.000 1.161 552 Y CB -0.221 38.239 38.460 -0.000 0.000 0.997 552 Y HN 0.514 nan 8.280 nan 0.000 0.522 553 E N 0.166 120.435 120.200 0.116 0.000 2.209 553 E HA -0.181 4.167 4.350 -0.003 0.000 0.196 553 E C 1.272 177.887 176.600 0.024 0.000 0.993 553 E CA 1.674 58.107 56.400 0.055 0.000 0.819 553 E CB -0.416 29.302 29.700 0.029 0.000 0.745 553 E HN 0.538 nan 8.360 nan 0.000 0.477 554 D N -1.174 119.231 120.400 0.009 0.000 2.213 554 D HA -0.061 4.577 4.640 -0.003 0.000 0.205 554 D C 1.796 178.095 176.300 -0.003 0.000 0.961 554 D CA 1.165 55.159 54.000 -0.011 0.000 0.853 554 D CB 0.393 41.169 40.800 -0.038 0.000 0.967 554 D HN 0.259 nan 8.370 nan 0.000 0.496 555 V N -2.056 117.870 119.914 0.021 0.000 3.151 555 V HA 0.084 4.203 4.120 -0.003 0.000 0.241 555 V C 1.980 178.099 176.094 0.041 0.000 1.173 555 V CA -0.099 62.219 62.300 0.029 0.000 1.154 555 V CB -0.243 31.599 31.823 0.032 0.000 0.898 555 V HN -0.034 nan 8.190 nan 0.000 0.473 556 I N 1.418 122.029 120.570 0.068 0.000 2.069 556 I HA -0.130 4.038 4.170 -0.003 0.000 0.237 556 I C 0.384 176.498 176.117 -0.005 0.000 1.053 556 I CA 2.181 63.500 61.300 0.033 0.000 1.311 556 I CB -2.722 35.300 38.000 0.037 0.000 1.030 556 I HN 0.305 nan 8.210 nan 0.000 0.398 557 P HA -0.206 nan 4.420 nan 0.000 0.217 557 P C 1.387 178.672 177.300 -0.026 0.000 1.151 557 P CA 1.813 64.903 63.100 -0.018 0.000 0.849 557 P CB -0.175 31.518 31.700 -0.011 0.000 0.787 558 E N -1.001 119.187 120.200 -0.020 0.000 2.427 558 E HA 0.014 4.362 4.350 -0.003 0.000 0.196 558 E C 1.732 178.311 176.600 -0.034 0.000 1.028 558 E CA 0.736 57.121 56.400 -0.024 0.000 0.864 558 E CB -0.555 29.135 29.700 -0.016 0.000 0.813 558 E HN 0.127 nan 8.360 nan 0.000 0.514 559 A N 2.018 124.817 122.820 -0.035 0.000 1.878 559 A HA -0.114 4.204 4.320 -0.003 0.000 0.213 559 A C 1.772 179.303 177.584 -0.088 0.000 1.192 559 A CA 1.243 53.247 52.037 -0.055 0.000 0.619 559 A CB -0.239 18.740 19.000 -0.035 0.000 0.837 559 A HN 0.115 nan 8.150 nan 0.000 0.446 560 D N -0.226 120.126 120.400 -0.080 0.000 2.092 560 D HA -0.196 4.442 4.640 -0.003 0.000 0.193 560 D C 1.990 178.236 176.300 -0.090 0.000 0.994 560 D CA 1.407 55.352 54.000 -0.091 0.000 0.828 560 D CB -0.446 40.308 40.800 -0.078 0.000 0.963 560 D HN 0.467 nan 8.370 nan 0.000 0.450 561 R N 0.772 121.228 120.500 -0.073 0.000 2.179 561 R HA -0.249 4.090 4.340 -0.003 0.000 0.238 561 R C 1.686 177.936 176.300 -0.084 0.000 1.119 561 R CA 2.077 58.137 56.100 -0.067 0.000 0.915 561 R CB -0.124 30.145 30.300 -0.051 0.000 0.870 561 R HN 0.047 nan 8.270 nan 0.000 0.432 562 E N -0.881 119.262 120.200 -0.094 0.000 2.478 562 E HA 0.102 4.450 4.350 -0.003 0.000 0.198 562 E C 0.459 176.958 176.600 -0.168 0.000 1.046 562 E CA 0.802 57.129 56.400 -0.121 0.000 0.870 562 E CB 0.229 29.859 29.700 -0.116 0.000 0.818 562 E HN 0.669 nan 8.360 nan 0.000 0.527 563 G N 0.644 109.350 108.800 -0.157 0.000 2.422 563 G HA2 -0.227 3.732 3.960 -0.003 0.000 0.290 563 G HA3 -0.227 3.732 3.960 -0.003 0.000 0.290 563 G C -0.227 174.541 174.900 -0.219 0.000 1.059 563 G CA 0.103 45.102 45.100 -0.168 0.000 1.242 563 G HN 0.138 nan 8.290 nan 0.000 0.520 564 V N 3.143 122.921 119.914 -0.225 0.000 2.370 564 V HA 0.470 4.589 4.120 -0.003 0.000 0.279 564 V C 1.066 177.061 176.094 -0.164 0.000 1.029 564 V CA -0.797 61.337 62.300 -0.276 0.000 0.870 564 V CB 1.440 33.072 31.823 -0.318 0.000 0.984 564 V HN 0.489 nan 8.190 nan 0.000 0.451 565 I N 5.666 126.170 120.570 -0.109 0.000 2.474 565 I HA 0.410 4.579 4.170 -0.003 0.000 0.287 565 I C 0.460 176.512 176.117 -0.108 0.000 1.048 565 I CA -0.125 61.109 61.300 -0.109 0.000 1.383 565 I CB 0.571 38.565 38.000 -0.010 0.000 1.412 565 I HN 0.505 nan 8.210 nan 0.000 0.531 566 R N 5.654 126.005 120.500 -0.249 0.000 2.534 566 R HA 0.586 4.925 4.340 -0.003 0.000 0.301 566 R C -1.656 174.479 176.300 -0.276 0.000 0.961 566 R CA -0.791 55.212 56.100 -0.161 0.000 0.871 566 R CB 1.838 32.050 30.300 -0.145 0.000 1.170 566 R HN 0.419 nan 8.270 nan 0.000 0.446 567 Y N 0.767 121.122 120.300 0.091 0.000 2.409 567 Y HA 0.516 5.064 4.550 -0.002 0.000 0.343 567 Y C -0.288 175.688 175.900 0.127 0.000 0.973 567 Y CA -0.938 57.262 58.100 0.166 0.000 1.064 567 Y CB 2.303 40.906 38.460 0.238 0.000 1.207 567 Y HN 0.167 nan 8.280 nan 0.000 0.452 568 V N 5.010 125.086 119.914 0.271 0.000 2.638 568 V HA 0.440 4.559 4.120 -0.003 0.000 0.306 568 V C -0.779 175.427 176.094 0.187 0.000 1.052 568 V CA -0.838 61.560 62.300 0.164 0.000 0.885 568 V CB 2.016 33.853 31.823 0.023 0.000 0.999 568 V HN 0.518 nan 8.190 nan 0.000 0.424 569 I N 3.635 124.289 120.570 0.139 0.000 2.354 569 I HA 0.616 4.784 4.170 -0.003 0.000 0.292 569 I C 0.679 176.736 176.117 -0.100 0.000 0.989 569 I CA -0.076 61.260 61.300 0.059 0.000 1.188 569 I CB 1.427 39.411 38.000 -0.026 0.000 1.342 569 I HN 0.739 nan 8.210 nan 0.000 0.457 570 G N 5.678 114.342 108.800 -0.226 0.000 2.478 570 G HA2 0.580 4.539 3.960 -0.003 0.000 0.317 570 G HA3 0.580 4.539 3.960 -0.003 0.000 0.317 570 G C -0.978 173.771 174.900 -0.253 0.000 1.259 570 G CA -0.328 44.434 45.100 -0.564 0.000 0.933 570 G HN 0.325 nan 8.290 nan 0.000 0.478 571 V N 1.934 121.840 119.914 -0.013 0.000 2.350 571 V HA 0.904 5.022 4.120 -0.003 0.000 0.285 571 V C 0.640 176.759 176.094 0.042 0.000 1.014 571 V CA 0.337 62.571 62.300 -0.110 0.000 0.831 571 V CB 0.323 31.830 31.823 -0.527 0.000 1.000 571 V HN 1.646 nan 8.190 nan 0.000 0.433 572 G N 4.117 112.941 108.800 0.040 0.000 2.459 572 G HA2 -0.040 3.918 3.960 -0.003 0.000 0.685 572 G HA3 -0.040 3.918 3.960 -0.003 0.000 0.685 572 G C 0.186 175.129 174.900 0.072 0.000 1.303 572 G CA -0.128 44.995 45.100 0.039 0.000 0.907 572 G HN 0.732 nan 8.290 nan 0.000 0.632 573 D N -0.196 120.211 120.400 0.012 0.000 2.203 573 D HA -0.152 4.486 4.640 -0.003 0.000 0.199 573 D C 2.353 178.625 176.300 -0.048 0.000 0.997 573 D CA 2.203 56.201 54.000 -0.004 0.000 0.863 573 D CB -0.645 40.149 40.800 -0.010 0.000 0.928 573 D HN 1.303 nan 8.370 nan 0.000 0.458 574 A N 0.579 123.312 122.820 -0.146 0.000 1.948 574 A HA -0.147 4.172 4.320 -0.003 0.000 0.220 574 A C 1.546 178.946 177.584 -0.307 0.000 1.177 574 A CA 1.000 52.858 52.037 -0.298 0.000 0.636 574 A CB -1.080 17.614 19.000 -0.510 0.000 0.815 574 A HN 0.252 nan 8.150 nan 0.000 0.449 575 F N -0.795 119.161 119.950 0.009 0.000 2.757 575 F HA 0.290 4.815 4.527 -0.003 0.000 0.292 575 F C 1.723 177.525 175.800 0.003 0.000 1.204 575 F CA 0.152 58.159 58.000 0.011 0.000 1.417 575 F CB -0.203 38.802 39.000 0.009 0.000 1.001 575 F HN 0.176 nan 8.300 nan 0.000 0.508 576 R N -0.825 119.739 120.500 0.106 0.000 2.334 576 R HA 0.182 4.520 4.340 -0.003 0.000 0.212 576 R C 0.770 177.102 176.300 0.054 0.000 0.897 576 R CA 0.160 56.303 56.100 0.071 0.000 1.056 576 R CB 0.309 30.631 30.300 0.037 0.000 1.046 576 R HN 0.131 nan 8.270 nan 0.000 0.513 577 S N 0.819 116.552 115.700 0.055 0.000 2.634 577 S HA -0.009 4.459 4.470 -0.003 0.000 0.261 577 S C 0.514 175.146 174.600 0.052 0.000 1.271 577 S CA -0.448 57.778 58.200 0.043 0.000 0.985 577 S CB 1.139 64.358 63.200 0.031 0.000 0.968 577 S HN 0.384 nan 8.310 nan 0.000 0.568 578 E N -0.560 119.664 120.200 0.040 0.000 2.370 578 E HA 0.262 4.610 4.350 -0.003 0.000 0.194 578 E C -0.210 176.415 176.600 0.041 0.000 1.057 578 E CA -0.047 56.374 56.400 0.036 0.000 1.011 578 E CB 0.078 29.794 29.700 0.026 0.000 1.132 578 E HN 0.280 nan 8.360 nan 0.000 0.450 579 K N -0.476 119.957 120.400 0.055 0.000 2.611 579 K HA 0.025 4.343 4.320 -0.003 0.000 0.209 579 K C 1.709 178.367 176.600 0.096 0.000 1.658 579 K CA 0.801 57.126 56.287 0.064 0.000 1.080 579 K CB 0.511 33.044 32.500 0.056 0.000 1.430 579 K HN 0.138 nan 8.250 nan 0.000 0.596 580 S N 0.919 116.687 115.700 0.113 0.000 2.357 580 S HA -0.124 4.345 4.470 -0.003 0.000 0.221 580 S C 2.125 176.884 174.600 0.265 0.000 1.031 580 S CA 1.073 59.392 58.200 0.198 0.000 0.982 580 S CB -0.207 63.091 63.200 0.162 0.000 0.853 580 S HN 0.138 nan 8.310 nan 0.000 0.458 581 R N 1.792 122.399 120.500 0.178 0.000 2.117 581 R HA -0.122 4.216 4.340 -0.003 0.000 0.243 581 R C 2.472 178.804 176.300 0.054 0.000 1.143 581 R CA 2.075 58.235 56.100 0.100 0.000 0.968 581 R CB -1.052 29.282 30.300 0.057 0.000 0.863 581 R HN 0.733 nan 8.270 nan 0.000 0.444 582 Q N 0.145 119.983 119.800 0.065 0.000 2.061 582 Q HA -0.250 4.088 4.340 -0.003 0.000 0.204 582 Q C 1.942 177.958 176.000 0.026 0.000 0.984 582 Q CA 2.229 58.055 55.803 0.038 0.000 0.846 582 Q CB -0.220 28.547 28.738 0.049 0.000 0.902 582 Q HN 0.630 nan 8.270 nan 0.000 0.421 583 E N -0.199 120.049 120.200 0.080 0.000 2.204 583 E HA -0.161 4.187 4.350 -0.003 0.000 0.194 583 E C 2.018 178.591 176.600 -0.045 0.000 0.989 583 E CA 0.579 57.015 56.400 0.059 0.000 0.824 583 E CB -0.000 29.829 29.700 0.216 0.000 0.756 583 E HN 0.445 nan 8.360 nan 0.000 0.477 584 L N 0.767 121.978 121.223 -0.021 0.000 2.072 584 L HA -0.118 4.220 4.340 -0.003 0.000 0.205 584 L C 1.950 178.744 176.870 -0.127 0.000 1.079 584 L CA 0.722 55.489 54.840 -0.123 0.000 0.752 584 L CB -0.400 41.526 42.059 -0.221 0.000 0.906 584 L HN 0.132 nan 8.230 nan 0.000 0.436 585 N N -0.672 117.971 118.700 -0.094 0.000 2.573 585 N HA -0.101 4.638 4.740 -0.003 0.000 0.187 585 N C 1.603 177.036 175.510 -0.128 0.000 1.107 585 N CA 1.021 54.014 53.050 -0.095 0.000 0.918 585 N CB -0.112 38.337 38.487 -0.064 0.000 0.966 585 N HN 0.285 nan 8.380 nan 0.000 0.448 586 T N 0.422 114.875 114.554 -0.169 0.000 3.010 586 T HA 0.236 4.584 4.350 -0.003 0.000 0.252 586 T C 1.990 176.495 174.700 -0.325 0.000 1.047 586 T CA 0.098 62.056 62.100 -0.237 0.000 1.140 586 T CB 0.306 69.019 68.868 -0.259 0.000 0.885 586 T HN 0.125 nan 8.240 nan 0.000 0.464 587 I N 1.477 121.825 120.570 -0.371 0.000 2.439 587 I HA 0.059 4.227 4.170 -0.003 0.000 0.251 587 I C 1.676 177.666 176.117 -0.211 0.000 1.139 587 I CA -0.168 60.940 61.300 -0.319 0.000 1.438 587 I CB -0.455 37.389 38.000 -0.259 0.000 1.085 587 I HN 0.145 nan 8.210 nan 0.000 0.427 588 A N 0.518 123.214 122.820 -0.206 0.000 2.387 588 A HA 0.290 4.609 4.320 -0.003 0.000 0.251 588 A C 0.498 177.875 177.584 -0.345 0.000 1.113 588 A CA 0.057 51.947 52.037 -0.244 0.000 0.794 588 A CB 0.151 19.041 19.000 -0.182 0.000 1.069 588 A HN 0.221 nan 8.150 nan 0.000 0.506 589 S N -0.482 114.839 115.700 -0.631 0.000 2.690 589 S HA 0.535 5.003 4.470 -0.003 0.000 0.291 589 S C -0.454 173.746 174.600 -0.667 0.000 1.138 589 S CA -0.631 57.157 58.200 -0.687 0.000 1.013 589 S CB 1.084 63.825 63.200 -0.766 0.000 1.053 589 S HN 0.518 nan 8.310 nan 0.000 0.539 590 K N 2.728 122.919 120.400 -0.348 0.000 2.156 590 K HA 0.471 4.789 4.320 -0.003 0.000 0.271 590 K C -2.355 174.257 176.600 0.020 0.000 0.995 590 K CA -1.908 54.301 56.287 -0.130 0.000 0.890 590 K CB 0.218 32.665 32.500 -0.088 0.000 1.073 590 K HN 0.329 nan 8.250 nan 0.000 0.454 591 P HA 0.247 nan 4.420 nan 0.000 0.278 591 P C -2.368 175.043 177.300 0.184 0.000 1.238 591 P CA -1.696 61.447 63.100 0.073 0.000 0.794 591 P CB 1.167 32.882 31.700 0.026 0.000 0.955 592 P HA -0.059 nan 4.420 nan 0.000 0.220 592 P C 1.362 178.633 177.300 -0.048 0.000 1.152 592 P CA 1.178 64.284 63.100 0.010 0.000 0.812 592 P CB -0.076 31.593 31.700 -0.051 0.000 0.792 593 R N -0.015 120.449 120.500 -0.060 0.000 2.211 593 R HA -0.127 4.211 4.340 -0.003 0.000 0.240 593 R C 0.566 176.764 176.300 -0.170 0.000 1.144 593 R CA 1.841 57.882 56.100 -0.098 0.000 0.992 593 R CB -1.258 29.000 30.300 -0.069 0.000 0.869 593 R HN 0.181 nan 8.270 nan 0.000 0.462 594 D N -1.048 119.235 120.400 -0.195 0.000 2.417 594 D HA 0.052 4.690 4.640 -0.003 0.000 0.207 594 D C 0.427 176.413 176.300 -0.523 0.000 1.075 594 D CA 0.473 54.266 54.000 -0.345 0.000 0.851 594 D CB 0.464 41.053 40.800 -0.351 0.000 0.976 594 D HN 0.458 nan 8.370 nan 0.000 0.505 595 H N -1.090 117.815 119.070 -0.275 0.000 2.755 595 H HA 0.369 4.924 4.556 -0.002 0.000 0.273 595 H C -0.443 174.709 175.328 -0.293 0.000 1.055 595 H CA -0.090 55.806 56.048 -0.254 0.000 1.191 595 H CB 0.980 30.547 29.762 -0.326 0.000 1.536 595 H HN -0.136 nan 8.280 nan 0.000 0.529 596 V N 1.499 121.208 119.914 -0.342 0.000 2.448 596 V HA 0.289 4.408 4.120 -0.003 0.000 0.295 596 V C -1.079 174.736 176.094 -0.465 0.000 1.025 596 V CA -0.716 61.411 62.300 -0.290 0.000 0.859 596 V CB 1.248 32.972 31.823 -0.164 0.000 0.988 596 V HN 0.113 nan 8.190 nan 0.000 0.431 597 F N 3.180 123.114 119.950 -0.027 0.000 2.496 597 F HA 0.502 5.028 4.527 -0.003 0.000 0.341 597 F C 0.151 175.892 175.800 -0.098 0.000 1.134 597 F CA -0.552 57.421 58.000 -0.045 0.000 0.968 597 F CB 1.751 40.732 39.000 -0.032 0.000 1.205 597 F HN 0.309 nan 8.300 nan 0.000 0.436 598 Q N 4.296 124.128 119.800 0.053 0.000 2.400 598 Q HA 0.471 4.809 4.340 -0.003 0.000 0.255 598 Q C -1.051 174.944 176.000 -0.009 0.000 1.008 598 Q CA -0.314 55.476 55.803 -0.021 0.000 0.841 598 Q CB 1.566 30.291 28.738 -0.021 0.000 1.220 598 Q HN 0.555 nan 8.270 nan 0.000 0.474 599 V N 3.584 123.465 119.914 -0.055 0.000 2.966 599 V HA 0.325 4.443 4.120 -0.003 0.000 0.317 599 V C 1.052 177.091 176.094 -0.091 0.000 1.070 599 V CA -0.617 61.631 62.300 -0.086 0.000 1.008 599 V CB 1.666 33.395 31.823 -0.157 0.000 1.070 599 V HN 0.686 nan 8.190 nan 0.000 0.457 600 N N 1.843 120.490 118.700 -0.089 0.000 2.409 600 N HA 0.054 4.792 4.740 -0.003 0.000 0.174 600 N C 0.118 175.557 175.510 -0.118 0.000 1.037 600 N CA 0.463 53.471 53.050 -0.070 0.000 0.898 600 N CB -0.034 38.434 38.487 -0.032 0.000 1.010 600 N HN 0.910 nan 8.380 nan 0.000 0.445 601 N N -1.454 117.125 118.700 -0.200 0.000 3.533 601 N HA 0.015 4.754 4.740 -0.003 0.000 0.229 601 N C -0.039 175.272 175.510 -0.333 0.000 1.418 601 N CA -0.610 52.289 53.050 -0.251 0.000 0.880 601 N CB -0.042 38.423 38.487 -0.037 0.000 1.415 601 N HN -0.254 nan 8.380 nan 0.000 0.491 602 F N 0.832 120.756 119.950 -0.042 0.000 2.120 602 F HA -0.130 4.395 4.527 -0.003 0.000 0.300 602 F C 2.279 178.058 175.800 -0.035 0.000 1.095 602 F CA 1.637 59.600 58.000 -0.063 0.000 1.249 602 F CB -0.266 38.684 39.000 -0.084 0.000 0.995 602 F HN 0.477 nan 8.300 nan 0.000 0.480 603 E N 0.533 120.809 120.200 0.128 0.000 2.068 603 E HA -0.270 4.078 4.350 -0.003 0.000 0.207 603 E C 2.244 178.869 176.600 0.042 0.000 1.032 603 E CA 1.465 57.917 56.400 0.088 0.000 0.839 603 E CB -0.969 28.776 29.700 0.076 0.000 0.758 603 E HN 0.341 nan 8.360 nan 0.000 0.457 604 A N 0.827 123.643 122.820 -0.006 0.000 2.265 604 A HA -0.080 4.239 4.320 -0.003 0.000 0.203 604 A C 1.987 179.528 177.584 -0.071 0.000 1.285 604 A CA 0.509 52.525 52.037 -0.036 0.000 0.839 604 A CB -0.805 18.161 19.000 -0.056 0.000 0.758 604 A HN 0.165 nan 8.150 nan 0.000 0.502 605 L N -1.587 119.594 121.223 -0.069 0.000 2.375 605 L HA -0.023 4.315 4.340 -0.003 0.000 0.215 605 L C 1.967 178.919 176.870 0.135 0.000 1.108 605 L CA 0.244 54.984 54.840 -0.166 0.000 0.830 605 L CB -0.248 41.500 42.059 -0.519 0.000 0.959 605 L HN 0.152 nan 8.230 nan 0.000 0.457 606 K N 0.243 120.735 120.400 0.154 0.000 2.152 606 K HA -0.156 4.162 4.320 -0.003 0.000 0.206 606 K C 2.119 178.767 176.600 0.080 0.000 1.048 606 K CA 1.910 58.283 56.287 0.143 0.000 0.933 606 K CB -1.078 31.468 32.500 0.076 0.000 0.721 606 K HN 0.436 nan 8.250 nan 0.000 0.447 607 T N -0.448 114.132 114.554 0.043 0.000 2.977 607 T HA -0.092 4.256 4.350 -0.003 0.000 0.271 607 T C 1.758 176.454 174.700 -0.006 0.000 1.105 607 T CA 1.198 63.305 62.100 0.012 0.000 1.116 607 T CB -0.450 68.418 68.868 0.000 0.000 0.878 607 T HN 0.460 nan 8.240 nan 0.000 0.509 608 I N -2.895 117.667 120.570 -0.014 0.000 4.240 608 I HA 0.326 4.495 4.170 -0.003 0.000 0.331 608 I C 1.968 178.004 176.117 -0.136 0.000 1.381 608 I CA -0.627 60.601 61.300 -0.120 0.000 1.136 608 I CB -0.143 37.675 38.000 -0.304 0.000 1.137 608 I HN 0.004 nan 8.210 nan 0.000 0.411 609 Q N 1.883 121.671 119.800 -0.020 0.000 2.112 609 Q HA -0.187 4.152 4.340 -0.003 0.000 0.206 609 Q C 1.515 177.417 176.000 -0.162 0.000 0.987 609 Q CA 2.206 57.939 55.803 -0.116 0.000 0.858 609 Q CB -0.350 28.287 28.738 -0.167 0.000 0.905 609 Q HN 0.594 nan 8.270 nan 0.000 0.420 610 N N 0.423 119.056 118.700 -0.112 0.000 2.058 610 N HA -0.155 4.583 4.740 -0.003 0.000 0.191 610 N C 1.740 177.186 175.510 -0.107 0.000 1.037 610 N CA 1.225 54.218 53.050 -0.095 0.000 0.848 610 N CB -0.302 38.156 38.487 -0.049 0.000 1.021 610 N HN 0.189 nan 8.380 nan 0.000 0.422 611 Q N 1.027 120.766 119.800 -0.102 0.000 1.891 611 Q HA -0.072 4.266 4.340 -0.003 0.000 0.214 611 Q C 2.063 177.981 176.000 -0.136 0.000 0.995 611 Q CA 0.731 56.500 55.803 -0.058 0.000 0.866 611 Q CB -1.133 27.632 28.738 0.046 0.000 0.931 611 Q HN 0.257 nan 8.270 nan 0.000 0.422 612 L N 0.889 121.900 121.223 -0.353 0.000 2.171 612 L HA -0.304 4.034 4.340 -0.003 0.000 0.216 612 L C 2.231 178.910 176.870 -0.318 0.000 1.084 612 L CA 2.187 56.799 54.840 -0.380 0.000 0.771 612 L CB -0.475 41.303 42.059 -0.468 0.000 0.890 612 L HN 0.286 nan 8.230 nan 0.000 0.437 613 R N -0.250 120.068 120.500 -0.303 0.000 2.057 613 R HA -0.171 4.167 4.340 -0.003 0.000 0.229 613 R C 2.228 178.235 176.300 -0.489 0.000 1.136 613 R CA 1.479 57.321 56.100 -0.431 0.000 0.952 613 R CB -0.362 29.704 30.300 -0.390 0.000 0.848 613 R HN 0.755 nan 8.270 nan 0.000 0.430 614 E N 0.653 120.703 120.200 -0.250 0.000 2.150 614 E HA -0.189 4.159 4.350 -0.003 0.000 0.193 614 E C 1.687 178.261 176.600 -0.044 0.000 0.985 614 E CA 1.076 57.421 56.400 -0.092 0.000 0.814 614 E CB -0.096 29.599 29.700 -0.008 0.000 0.752 614 E HN 0.328 nan 8.360 nan 0.000 0.466 615 K N 0.703 121.059 120.400 -0.074 0.000 2.057 615 K HA -0.029 4.289 4.320 -0.003 0.000 0.206 615 K C 2.038 178.614 176.600 -0.041 0.000 1.050 615 K CA 1.435 57.708 56.287 -0.023 0.000 0.935 615 K CB -0.112 32.399 32.500 0.018 0.000 0.715 615 K HN 0.250 nan 8.250 nan 0.000 0.439 616 I N 0.375 120.834 120.570 -0.185 0.000 3.444 616 I HA -0.117 4.051 4.170 -0.003 0.000 0.287 616 I C 1.045 177.193 176.117 0.051 0.000 1.302 616 I CA 0.484 61.711 61.300 -0.122 0.000 1.368 616 I CB -0.053 37.803 38.000 -0.239 0.000 1.048 616 I HN 0.016 nan 8.210 nan 0.000 0.487 617 F N 0.833 120.752 119.950 -0.051 0.000 2.500 617 F HA 0.257 4.782 4.527 -0.003 0.000 0.285 617 F C 2.599 178.360 175.800 -0.065 0.000 1.088 617 F CA 0.179 58.149 58.000 -0.049 0.000 1.432 617 F CB -1.140 37.843 39.000 -0.028 0.000 1.131 617 F HN -0.062 nan 8.300 nan 0.000 0.582 618 A N 1.084 123.992 122.820 0.147 0.000 2.042 618 A HA -0.180 4.138 4.320 -0.003 0.000 0.222 618 A C 1.712 179.286 177.584 -0.018 0.000 1.167 618 A CA 1.704 53.774 52.037 0.054 0.000 0.649 618 A CB -1.462 17.566 19.000 0.048 0.000 0.809 618 A HN 0.480 nan 8.150 nan 0.000 0.457 619 I N -4.847 115.687 120.570 -0.060 0.000 3.837 619 I HA 0.560 4.728 4.170 -0.003 0.000 0.332 619 I C 0.455 176.321 176.117 -0.419 0.000 1.484 619 I CA 0.591 61.744 61.300 -0.245 0.000 1.223 619 I CB 0.345 38.187 38.000 -0.264 0.000 1.257 619 I HN 0.143 nan 8.210 nan 0.000 0.421 620 E N 1.207 121.277 120.200 -0.216 0.000 2.058 620 E HA 0.314 4.662 4.350 -0.003 0.000 0.189 620 E C 0.302 176.840 176.600 -0.104 0.000 0.942 620 E CA 0.715 57.007 56.400 -0.180 0.000 1.323 620 E CB 0.556 30.180 29.700 -0.128 0.000 3.151 620 E HN 0.661 nan 8.360 nan 0.000 0.878 621 G N 0.000 108.754 108.800 -0.077 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 45.059 45.100 -0.068 0.000 0.502 621 G HN 0.000 nan 8.290 nan 0.000 0.925