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 3ffq_1_A DATA FIRST_RESID 445 DATA SEQUENCE SRRQYQEKYK QVEQYMSFHK LPADFRQKIH DYYEHRYQGK MFDEDSILGE DATA SEQUENCE LNGPLREEIV NFNCRKLVAS MPLFANADPN FVTAMLTKLK FEVFQPGDYI DATA SEQUENCE IREGTIGKKM YFIQHGVVSV LTXXNKEMKL SDGSYFGEIC LLTRGRRTAS DATA SEQUENCE VRADTYCRLY SLSVDNFNEV LEEYPMMRRA FETVAI 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 445 S HA 0.000 nan 4.470 nan 0.000 0.327 445 S C 0.000 174.533 174.600 -0.111 0.000 1.055 445 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 445 S CB 0.000 nan 63.200 nan 0.000 0.593 446 R N 1.067 121.538 120.500 -0.048 0.000 2.193 446 R HA 0.489 4.828 4.340 -0.002 0.000 0.213 446 R C 2.458 178.782 176.300 0.040 0.000 1.055 446 R CA 2.168 58.252 56.100 -0.027 0.000 0.995 446 R CB -1.739 28.544 30.300 -0.027 0.000 0.893 446 R HN 1.119 nan 8.270 nan 0.000 0.459 447 R N -0.304 120.209 120.500 0.022 0.000 2.075 447 R HA -0.048 4.291 4.340 -0.002 0.000 0.232 447 R C 2.737 179.052 176.300 0.025 0.000 1.126 447 R CA 2.116 58.234 56.100 0.030 0.000 0.963 447 R CB -1.687 28.623 30.300 0.018 0.000 0.858 447 R HN 0.769 nan 8.270 nan 0.000 0.435 448 Q N -0.430 119.372 119.800 0.004 0.000 2.084 448 Q HA -0.166 4.173 4.340 -0.002 0.000 0.202 448 Q C 2.106 178.100 176.000 -0.010 0.000 0.978 448 Q CA 1.865 57.657 55.803 -0.018 0.000 0.844 448 Q CB -1.118 27.591 28.738 -0.048 0.000 0.898 448 Q HN 0.913 nan 8.270 nan 0.000 0.426 449 Y N 0.886 121.124 120.300 -0.105 0.000 2.089 449 Y HA -0.153 4.395 4.550 -0.002 0.000 0.282 449 Y C 2.918 178.810 175.900 -0.013 0.000 1.139 449 Y CA 3.598 61.651 58.100 -0.079 0.000 1.123 449 Y CB -0.677 37.730 38.460 -0.089 0.000 0.980 449 Y HN 0.443 nan 8.280 nan 0.000 0.493 450 Q N 0.747 120.624 119.800 0.128 0.000 2.135 450 Q HA -0.237 4.102 4.340 -0.002 0.000 0.204 450 Q C 1.944 177.929 176.000 -0.025 0.000 0.981 450 Q CA 2.114 57.954 55.803 0.061 0.000 0.856 450 Q CB -0.948 27.869 28.738 0.132 0.000 0.902 450 Q HN 0.819 nan 8.270 nan 0.000 0.425 451 E N -0.152 120.028 120.200 -0.033 0.000 2.072 451 E HA -0.062 4.287 4.350 -0.002 0.000 0.190 451 E C 2.683 179.226 176.600 -0.095 0.000 0.982 451 E CA 1.303 57.675 56.400 -0.048 0.000 0.803 451 E CB -0.140 29.541 29.700 -0.032 0.000 0.755 451 E HN 0.660 nan 8.360 nan 0.000 0.453 452 K N 0.828 121.150 120.400 -0.130 0.000 2.097 452 K HA -0.185 4.134 4.320 -0.002 0.000 0.206 452 K C 1.754 178.212 176.600 -0.238 0.000 1.049 452 K CA 1.605 57.796 56.287 -0.159 0.000 0.933 452 K CB -1.158 31.248 32.500 -0.156 0.000 0.717 452 K HN 0.240 nan 8.250 nan 0.000 0.442 453 Y N 1.573 121.596 120.300 -0.461 0.000 2.373 453 Y HA -0.023 4.526 4.550 -0.002 0.000 0.293 453 Y C 2.819 178.540 175.900 -0.297 0.000 1.129 453 Y CA 2.256 60.028 58.100 -0.546 0.000 1.226 453 Y CB -0.236 37.794 38.460 -0.718 0.000 1.000 453 Y HN 0.332 nan 8.280 nan 0.000 0.549 454 K N 0.065 120.350 120.400 -0.192 0.000 2.057 454 K HA -0.145 4.174 4.320 -0.002 0.000 0.206 454 K C 2.079 178.560 176.600 -0.199 0.000 1.050 454 K CA 1.949 58.142 56.287 -0.156 0.000 0.935 454 K CB -1.703 30.761 32.500 -0.060 0.000 0.715 454 K HN 0.581 nan 8.250 nan 0.000 0.439 455 Q N 0.308 119.999 119.800 -0.182 0.000 2.124 455 Q HA 0.008 4.347 4.340 -0.002 0.000 0.202 455 Q C 2.540 178.445 176.000 -0.159 0.000 0.977 455 Q CA 1.800 57.521 55.803 -0.137 0.000 0.850 455 Q CB -0.956 27.715 28.738 -0.113 0.000 0.901 455 Q HN 0.483 nan 8.270 nan 0.000 0.429 456 V N 1.162 120.887 119.914 -0.316 0.000 2.358 456 V HA -0.287 3.832 4.120 -0.002 0.000 0.246 456 V C 2.315 178.219 176.094 -0.315 0.000 1.047 456 V CA 2.100 64.188 62.300 -0.355 0.000 1.035 456 V CB -0.619 30.812 31.823 -0.653 0.000 0.658 456 V HN 0.723 nan 8.190 nan 0.000 0.452 457 E N 0.038 119.942 120.200 -0.493 0.000 2.077 457 E HA -0.266 4.083 4.350 -0.002 0.000 0.193 457 E C 2.559 179.098 176.600 -0.102 0.000 0.989 457 E CA 1.606 57.823 56.400 -0.306 0.000 0.800 457 E CB -0.238 29.297 29.700 -0.275 0.000 0.746 457 E HN 0.756 nan 8.360 nan 0.000 0.452 458 Q N 0.561 120.316 119.800 -0.075 0.000 2.119 458 Q HA -0.205 4.134 4.340 -0.002 0.000 0.201 458 Q C 1.713 177.752 176.000 0.064 0.000 0.972 458 Q CA 1.766 57.563 55.803 -0.009 0.000 0.847 458 Q CB -1.172 27.550 28.738 -0.027 0.000 0.903 458 Q HN 0.527 nan 8.270 nan 0.000 0.433 459 Y N 0.448 120.725 120.300 -0.039 0.000 2.114 459 Y HA -0.172 4.377 4.550 -0.002 0.000 0.284 459 Y C 2.355 178.353 175.900 0.163 0.000 1.143 459 Y CA 2.364 60.504 58.100 0.067 0.000 1.135 459 Y CB -0.119 38.355 38.460 0.023 0.000 0.980 459 Y HN 0.323 nan 8.280 nan 0.000 0.499 460 M N -1.015 118.690 119.600 0.175 0.000 2.159 460 M HA -0.216 4.263 4.480 -0.002 0.000 0.263 460 M C 2.558 178.842 176.300 -0.027 0.000 1.063 460 M CA 1.868 57.193 55.300 0.041 0.000 1.110 460 M CB -0.508 32.111 32.600 0.032 0.000 1.374 460 M HN 0.323 nan 8.290 nan 0.000 0.411 461 S N 0.230 115.925 115.700 -0.008 0.000 2.371 461 S HA -0.128 4.341 4.470 -0.002 0.000 0.224 461 S C 1.734 176.301 174.600 -0.056 0.000 1.029 461 S CA 0.876 59.061 58.200 -0.026 0.000 0.978 461 S CB -0.325 62.870 63.200 -0.009 0.000 0.833 461 S HN 0.479 nan 8.310 nan 0.000 0.466 462 F N 1.793 121.618 119.950 -0.209 0.000 2.171 462 F HA -0.054 4.472 4.527 -0.002 0.000 0.300 462 F C 1.689 177.219 175.800 -0.450 0.000 1.090 462 F CA 1.911 59.713 58.000 -0.330 0.000 1.293 462 F CB -0.332 38.421 39.000 -0.411 0.000 1.013 462 F HN 0.365 nan 8.300 nan 0.000 0.486 463 H N 0.238 119.154 119.070 -0.256 0.000 2.538 463 H HA 0.280 4.835 4.556 -0.002 0.000 0.286 463 H C 1.038 176.208 175.328 -0.263 0.000 1.035 463 H CA 0.531 56.381 56.048 -0.330 0.000 1.169 463 H CB -0.518 29.027 29.762 -0.361 0.000 1.417 463 H HN 0.109 nan 8.280 nan 0.000 0.567 464 K N 0.965 121.270 120.400 -0.159 0.000 3.311 464 K HA -0.212 4.107 4.320 -0.002 0.000 0.270 464 K C -0.117 176.432 176.600 -0.085 0.000 0.927 464 K CA 0.940 57.158 56.287 -0.116 0.000 0.706 464 K CB -2.936 29.488 32.500 -0.127 0.000 1.418 464 K HN 0.477 nan 8.250 nan 0.000 0.459 465 L N 0.159 121.320 121.223 -0.104 0.000 2.452 465 L HA 0.362 4.701 4.340 -0.002 0.000 0.267 465 L C -1.133 175.718 176.870 -0.031 0.000 1.188 465 L CA -2.008 52.746 54.840 -0.143 0.000 0.821 465 L CB 0.621 42.475 42.059 -0.341 0.000 1.102 465 L HN 0.335 nan 8.230 nan 0.000 0.470 466 P HA 0.039 nan 4.420 nan 0.000 0.272 466 P C 0.053 177.437 177.300 0.140 0.000 1.230 466 P CA -0.260 62.906 63.100 0.109 0.000 0.788 466 P CB 0.905 32.702 31.700 0.162 0.000 0.949 467 A N 3.083 125.965 122.820 0.104 0.000 1.859 467 A HA -0.267 4.052 4.320 -0.002 0.000 0.217 467 A C 1.735 179.405 177.584 0.143 0.000 1.198 467 A CA 2.571 54.669 52.037 0.103 0.000 0.629 467 A CB -1.790 17.251 19.000 0.069 0.000 0.830 467 A HN 0.662 nan 8.150 nan 0.000 0.446 468 D N -1.582 118.900 120.400 0.136 0.000 2.221 468 D HA -0.201 4.438 4.640 -0.002 0.000 0.204 468 D C 1.506 177.924 176.300 0.197 0.000 0.982 468 D CA 1.300 55.379 54.000 0.133 0.000 0.857 468 D CB -0.558 40.293 40.800 0.086 0.000 0.934 468 D HN 0.363 nan 8.370 nan 0.000 0.475 469 F N 1.392 121.387 119.950 0.075 0.000 2.163 469 F HA 0.132 4.658 4.527 -0.001 0.000 0.297 469 F C 2.165 178.040 175.800 0.124 0.000 1.094 469 F CA 0.785 58.838 58.000 0.088 0.000 1.290 469 F CB -0.138 38.905 39.000 0.072 0.000 1.017 469 F HN -0.158 nan 8.300 nan 0.000 0.483 470 R N -0.327 120.412 120.500 0.399 0.000 2.148 470 R HA -0.135 4.204 4.340 -0.002 0.000 0.227 470 R C 2.330 178.830 176.300 0.332 0.000 1.103 470 R CA 1.311 57.591 56.100 0.299 0.000 0.983 470 R CB -0.875 29.530 30.300 0.174 0.000 0.874 470 R HN 0.467 nan 8.270 nan 0.000 0.451 471 Q N 1.813 121.777 119.800 0.274 0.000 2.123 471 Q HA -0.121 4.218 4.340 -0.002 0.000 0.199 471 Q C 1.898 178.098 176.000 0.334 0.000 0.966 471 Q CA 1.692 57.644 55.803 0.249 0.000 0.845 471 Q CB -0.322 28.508 28.738 0.154 0.000 0.907 471 Q HN 0.403 nan 8.270 nan 0.000 0.439 472 K N -0.323 120.254 120.400 0.295 0.000 2.057 472 K HA -0.051 4.268 4.320 -0.002 0.000 0.206 472 K C 1.968 178.794 176.600 0.376 0.000 1.050 472 K CA 1.195 57.640 56.287 0.262 0.000 0.935 472 K CB -0.113 32.446 32.500 0.099 0.000 0.715 472 K HN 0.414 nan 8.250 nan 0.000 0.439 473 I N 0.954 121.799 120.570 0.459 0.000 2.226 473 I HA -0.241 3.928 4.170 -0.002 0.000 0.245 473 I C 2.415 178.946 176.117 0.689 0.000 1.100 473 I CA 1.668 63.298 61.300 0.550 0.000 1.374 473 I CB -1.518 36.787 38.000 0.508 0.000 1.057 473 I HN 0.397 nan 8.210 nan 0.000 0.413 474 H N 1.666 121.037 119.070 0.503 0.000 2.290 474 H HA -0.208 4.347 4.556 -0.002 0.000 0.298 474 H C 1.750 177.291 175.328 0.355 0.000 1.087 474 H CA 2.393 58.682 56.048 0.402 0.000 1.291 474 H CB -0.003 29.933 29.762 0.291 0.000 1.369 474 H HN 0.214 nan 8.280 nan 0.000 0.492 475 D N -0.466 120.189 120.400 0.426 0.000 2.144 475 D HA -0.197 4.442 4.640 -0.002 0.000 0.199 475 D C 1.933 178.485 176.300 0.420 0.000 0.984 475 D CA 1.326 55.558 54.000 0.387 0.000 0.834 475 D CB -0.720 40.362 40.800 0.470 0.000 0.955 475 D HN 0.535 nan 8.370 nan 0.000 0.465 476 Y N 0.301 120.796 120.300 0.325 0.000 2.128 476 Y HA -0.315 4.234 4.550 -0.002 0.000 0.284 476 Y C 2.109 178.137 175.900 0.213 0.000 1.154 476 Y CA 1.592 59.842 58.100 0.251 0.000 1.149 476 Y CB -0.648 37.922 38.460 0.185 0.000 0.976 476 Y HN -0.030 nan 8.280 nan 0.000 0.505 477 Y N 0.614 121.043 120.300 0.214 0.000 2.165 477 Y HA -0.269 4.280 4.550 -0.002 0.000 0.286 477 Y C 2.754 178.730 175.900 0.128 0.000 1.155 477 Y CA 2.054 60.294 58.100 0.233 0.000 1.164 477 Y CB -0.443 38.206 38.460 0.316 0.000 0.978 477 Y HN 0.301 nan 8.280 nan 0.000 0.513 478 E N -0.895 119.371 120.200 0.111 0.000 2.072 478 E HA -0.227 4.122 4.350 -0.002 0.000 0.191 478 E C 1.957 178.460 176.600 -0.162 0.000 0.985 478 E CA 1.264 57.616 56.400 -0.080 0.000 0.801 478 E CB -0.152 29.413 29.700 -0.224 0.000 0.750 478 E HN 0.574 nan 8.360 nan 0.000 0.452 479 H N -0.625 118.332 119.070 -0.189 0.000 2.357 479 H HA -0.065 4.490 4.556 -0.002 0.000 0.301 479 H C 2.346 177.525 175.328 -0.249 0.000 1.082 479 H CA 1.568 57.469 56.048 -0.245 0.000 1.342 479 H CB 0.140 29.710 29.762 -0.320 0.000 1.389 479 H HN 0.041 nan 8.280 nan 0.000 0.511 480 R N 0.691 121.001 120.500 -0.317 0.000 2.055 480 R HA -0.099 4.240 4.340 -0.002 0.000 0.226 480 R C 1.453 177.457 176.300 -0.494 0.000 1.135 480 R CA 1.500 57.253 56.100 -0.578 0.000 0.959 480 R CB -0.588 28.925 30.300 -1.311 0.000 0.854 480 R HN 0.229 nan 8.270 nan 0.000 0.431 481 Y N 0.343 120.604 120.300 -0.065 0.000 2.509 481 Y HA 0.305 4.854 4.550 -0.002 0.000 0.270 481 Y C 0.112 175.960 175.900 -0.087 0.000 1.103 481 Y CA 0.140 58.247 58.100 0.011 0.000 1.278 481 Y CB 0.161 38.721 38.460 0.166 0.000 1.087 481 Y HN 0.088 nan 8.280 nan 0.000 0.542 482 Q N 0.046 119.816 119.800 -0.051 0.000 2.463 482 Q HA -0.252 4.087 4.340 -0.002 0.000 0.299 482 Q C 1.336 177.138 176.000 -0.331 0.000 1.353 482 Q CA 0.510 56.208 55.803 -0.176 0.000 0.828 482 Q CB -1.959 26.715 28.738 -0.107 0.000 1.157 482 Q HN 0.795 nan 8.270 nan 0.000 0.436 483 G N -2.423 105.938 108.800 -0.732 0.000 2.220 483 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.269 483 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.269 483 G C 0.156 174.587 174.900 -0.782 0.000 0.977 483 G CA 1.138 45.559 45.100 -1.131 0.000 0.634 483 G HN 0.919 nan 8.290 nan 0.000 0.539 484 K N -0.790 119.354 120.400 -0.427 0.000 2.375 484 K HA 0.950 5.269 4.320 -0.002 0.000 0.249 484 K C -0.613 175.802 176.600 -0.308 0.000 0.942 484 K CA -0.056 56.037 56.287 -0.323 0.000 0.806 484 K CB 1.948 34.282 32.500 -0.276 0.000 1.227 484 K HN 0.820 nan 8.250 nan 0.000 0.430 485 M N 2.276 121.557 119.600 -0.532 0.000 2.324 485 M HA 0.776 5.255 4.480 -0.002 0.000 0.288 485 M C -1.985 173.941 176.300 -0.623 0.000 1.097 485 M CA -0.659 54.398 55.300 -0.405 0.000 0.928 485 M CB 1.264 33.772 32.600 -0.152 0.000 1.648 485 M HN 0.679 nan 8.290 nan 0.000 0.460 486 F N 1.029 121.029 119.950 0.083 0.000 2.563 486 F HA 0.371 4.897 4.527 -0.002 0.000 0.316 486 F C 0.073 175.909 175.800 0.060 0.000 1.076 486 F CA -0.908 57.129 58.000 0.062 0.000 0.921 486 F CB 1.271 40.307 39.000 0.059 0.000 1.209 486 F HN 0.410 nan 8.300 nan 0.000 0.462 487 D N 2.015 122.555 120.400 0.234 0.000 2.619 487 D HA 0.025 4.664 4.640 -0.002 0.000 0.224 487 D C 1.074 177.462 176.300 0.147 0.000 1.133 487 D CA 0.351 54.440 54.000 0.147 0.000 1.017 487 D CB 0.119 40.978 40.800 0.099 0.000 1.077 487 D HN 0.702 nan 8.370 nan 0.000 0.503 488 E N 1.841 122.143 120.200 0.170 0.000 2.038 488 E HA -0.298 4.051 4.350 -0.002 0.000 0.195 488 E C 1.630 178.278 176.600 0.079 0.000 1.000 488 E CA 1.879 58.351 56.400 0.120 0.000 0.803 488 E CB 0.110 29.890 29.700 0.135 0.000 0.750 488 E HN 0.605 nan 8.360 nan 0.000 0.448 489 D N -0.140 120.311 120.400 0.085 0.000 2.190 489 D HA -0.204 4.435 4.640 -0.002 0.000 0.200 489 D C 1.896 178.225 176.300 0.049 0.000 0.992 489 D CA 1.600 55.638 54.000 0.064 0.000 0.854 489 D CB -0.754 40.086 40.800 0.066 0.000 0.936 489 D HN 0.237 nan 8.370 nan 0.000 0.462 490 S N -1.073 114.660 115.700 0.054 0.000 2.377 490 S HA 0.002 4.471 4.470 -0.002 0.000 0.223 490 S C 2.163 176.783 174.600 0.033 0.000 1.030 490 S CA 0.860 59.086 58.200 0.043 0.000 0.970 490 S CB -0.308 62.922 63.200 0.050 0.000 0.830 490 S HN 0.581 nan 8.310 nan 0.000 0.473 491 I N 1.473 122.064 120.570 0.035 0.000 2.252 491 I HA -0.148 4.021 4.170 -0.002 0.000 0.245 491 I C 2.071 178.188 176.117 -0.001 0.000 1.102 491 I CA 1.075 62.383 61.300 0.012 0.000 1.385 491 I CB -0.337 37.660 38.000 -0.005 0.000 1.064 491 I HN 0.306 nan 8.210 nan 0.000 0.414 492 L N 0.321 121.547 121.223 0.006 0.000 2.201 492 L HA -0.070 4.269 4.340 -0.002 0.000 0.212 492 L C 2.555 179.427 176.870 0.004 0.000 1.105 492 L CA 1.190 56.030 54.840 0.000 0.000 0.775 492 L CB -1.000 41.064 42.059 0.009 0.000 0.913 492 L HN 0.303 nan 8.230 nan 0.000 0.440 493 G N -0.386 108.421 108.800 0.011 0.000 2.534 493 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.217 493 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.217 493 G C 1.378 176.282 174.900 0.005 0.000 1.128 493 G CA 0.171 45.278 45.100 0.011 0.000 0.784 493 G HN 0.432 nan 8.290 nan 0.000 0.542 494 E N -0.477 119.725 120.200 0.003 0.000 2.299 494 E HA 0.159 4.508 4.350 -0.002 0.000 0.193 494 E C 0.935 177.531 176.600 -0.007 0.000 0.998 494 E CA -0.233 56.166 56.400 -0.001 0.000 0.851 494 E CB 0.179 29.878 29.700 -0.002 0.000 0.795 494 E HN 0.363 nan 8.360 nan 0.000 0.492 495 L N 1.329 122.545 121.223 -0.011 0.000 2.567 495 L HA 0.205 4.544 4.340 -0.002 0.000 0.238 495 L C 0.752 177.615 176.870 -0.013 0.000 1.168 495 L CA -0.642 54.188 54.840 -0.016 0.000 0.817 495 L CB 0.222 42.267 42.059 -0.023 0.000 1.409 495 L HN 0.105 nan 8.230 nan 0.000 0.502 496 N N -1.531 117.160 118.700 -0.015 0.000 2.592 496 N HA 0.277 5.016 4.740 -0.002 0.000 0.292 496 N C 0.742 176.244 175.510 -0.013 0.000 1.260 496 N CA -0.309 52.733 53.050 -0.012 0.000 0.910 496 N CB 1.395 39.874 38.487 -0.012 0.000 1.257 496 N HN 0.552 nan 8.380 nan 0.000 0.569 497 G N 0.412 109.206 108.800 -0.010 0.000 2.545 497 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.217 497 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.217 497 G C -0.843 174.048 174.900 -0.016 0.000 1.218 497 G CA 1.122 46.215 45.100 -0.011 0.000 0.787 497 G HN 0.508 nan 8.290 nan 0.000 0.571 498 P HA -0.094 nan 4.420 nan 0.000 0.214 498 P C 2.178 179.462 177.300 -0.026 0.000 1.163 498 P CA 0.917 64.005 63.100 -0.020 0.000 0.889 498 P CB -0.204 31.485 31.700 -0.018 0.000 0.790 499 L N -1.125 120.082 121.223 -0.028 0.000 2.012 499 L HA -0.203 4.136 4.340 -0.002 0.000 0.210 499 L C 2.721 179.569 176.870 -0.036 0.000 1.073 499 L CA 1.729 56.547 54.840 -0.036 0.000 0.748 499 L CB -0.746 41.291 42.059 -0.037 0.000 0.891 499 L HN -0.088 nan 8.230 nan 0.000 0.431 500 R N 0.057 120.539 120.500 -0.029 0.000 2.105 500 R HA -0.185 4.154 4.340 -0.002 0.000 0.239 500 R C 2.160 178.442 176.300 -0.030 0.000 1.135 500 R CA 1.599 57.683 56.100 -0.026 0.000 0.967 500 R CB -0.296 29.993 30.300 -0.018 0.000 0.861 500 R HN 0.519 nan 8.270 nan 0.000 0.442 501 E N 0.275 120.455 120.200 -0.032 0.000 2.152 501 E HA -0.161 4.188 4.350 -0.002 0.000 0.192 501 E C 1.835 178.410 176.600 -0.041 0.000 0.983 501 E CA 0.852 57.226 56.400 -0.042 0.000 0.818 501 E CB 0.064 29.739 29.700 -0.040 0.000 0.758 501 E HN 0.432 nan 8.360 nan 0.000 0.467 502 E N 0.780 120.962 120.200 -0.031 0.000 2.047 502 E HA -0.150 4.199 4.350 -0.002 0.000 0.191 502 E C 2.148 178.750 176.600 0.004 0.000 0.987 502 E CA 0.781 57.170 56.400 -0.019 0.000 0.799 502 E CB -0.034 29.647 29.700 -0.030 0.000 0.752 502 E HN 0.252 nan 8.360 nan 0.000 0.449 503 I N 0.555 121.115 120.570 -0.016 0.000 2.226 503 I HA -0.240 3.929 4.170 -0.002 0.000 0.245 503 I C 2.569 178.703 176.117 0.028 0.000 1.100 503 I CA 0.682 61.980 61.300 -0.002 0.000 1.374 503 I CB -0.262 37.716 38.000 -0.036 0.000 1.057 503 I HN 0.051 nan 8.210 nan 0.000 0.413 504 V N 1.400 121.306 119.914 -0.013 0.000 2.358 504 V HA -0.248 3.871 4.120 -0.002 0.000 0.246 504 V C 2.202 178.252 176.094 -0.073 0.000 1.047 504 V CA 2.071 64.345 62.300 -0.044 0.000 1.035 504 V CB -0.559 31.223 31.823 -0.069 0.000 0.658 504 V HN 0.435 nan 8.190 nan 0.000 0.452 505 N N -0.492 118.167 118.700 -0.069 0.000 2.166 505 N HA -0.177 4.562 4.740 -0.002 0.000 0.186 505 N C 1.696 177.173 175.510 -0.056 0.000 1.019 505 N CA 2.042 55.032 53.050 -0.099 0.000 0.856 505 N CB -0.413 38.020 38.487 -0.089 0.000 0.993 505 N HN 0.650 nan 8.380 nan 0.000 0.426 506 F N 1.888 121.774 119.950 -0.106 0.000 2.118 506 F HA 0.014 4.540 4.527 -0.002 0.000 0.293 506 F C 1.982 177.730 175.800 -0.087 0.000 1.102 506 F CA 1.128 59.075 58.000 -0.088 0.000 1.247 506 F CB -0.356 38.599 39.000 -0.075 0.000 1.017 506 F HN 0.010 nan 8.300 nan 0.000 0.475 507 N N -0.777 118.009 118.700 0.142 0.000 2.205 507 N HA -0.222 4.517 4.740 -0.002 0.000 0.186 507 N C 1.141 176.594 175.510 -0.094 0.000 1.015 507 N CA 1.380 54.453 53.050 0.038 0.000 0.862 507 N CB -0.322 38.189 38.487 0.041 0.000 0.986 507 N HN 0.260 nan 8.380 nan 0.000 0.429 508 C N 0.197 119.409 119.300 -0.147 0.000 2.693 508 C HA 0.314 4.773 4.460 -0.002 0.000 0.286 508 C C 2.506 177.373 174.990 -0.205 0.000 1.277 508 C CA -0.500 58.395 59.018 -0.205 0.000 1.705 508 C CB -1.564 25.986 27.740 -0.317 0.000 1.879 508 C HN 0.460 nan 8.230 nan 0.000 0.607 509 R N 1.683 122.034 120.500 -0.248 0.000 2.096 509 R HA -0.190 4.149 4.340 -0.002 0.000 0.240 509 R C 2.286 178.484 176.300 -0.169 0.000 1.139 509 R CA 2.626 58.573 56.100 -0.255 0.000 0.952 509 R CB -1.252 28.804 30.300 -0.407 0.000 0.854 509 R HN 0.629 nan 8.270 nan 0.000 0.436 510 K N 1.076 121.388 120.400 -0.147 0.000 2.057 510 K HA 0.178 4.497 4.320 -0.002 0.000 0.207 510 K C 2.260 178.857 176.600 -0.005 0.000 1.049 510 K CA 1.418 57.663 56.287 -0.069 0.000 0.931 510 K CB -0.735 nan 32.500 nan 0.000 0.714 510 K HN 0.416 nan 8.250 nan 0.000 0.440 511 L N 0.923 122.149 121.223 0.004 0.000 2.056 511 L HA -0.086 4.253 4.340 -0.002 0.000 0.207 511 L C 2.315 179.237 176.870 0.085 0.000 1.078 511 L CA 1.786 56.667 54.840 0.068 0.000 0.749 511 L CB -0.695 41.379 42.059 0.025 0.000 0.901 511 L HN 0.228 nan 8.230 nan 0.000 0.433 512 V N 0.788 120.706 119.914 0.006 0.000 2.490 512 V HA -0.212 3.907 4.120 -0.002 0.000 0.250 512 V C 2.995 179.156 176.094 0.112 0.000 1.061 512 V CA 1.415 63.748 62.300 0.054 0.000 1.064 512 V CB -1.087 30.626 31.823 -0.184 0.000 0.670 512 V HN 0.580 nan 8.190 nan 0.000 0.461 513 A N 0.640 123.485 122.820 0.042 0.000 1.968 513 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 513 A C 2.486 180.114 177.584 0.073 0.000 1.169 513 A CA 1.858 53.920 52.037 0.043 0.000 0.638 513 A CB -0.513 nan 19.000 nan 0.000 0.812 513 A HN 0.670 nan 8.150 nan 0.000 0.446 514 S N -0.803 114.953 115.700 0.094 0.000 2.436 514 S HA 0.162 4.631 4.470 -0.002 0.000 0.228 514 S C 0.887 175.560 174.600 0.122 0.000 1.014 514 S CA 0.153 58.416 58.200 0.104 0.000 0.950 514 S CB -0.410 62.864 63.200 0.123 0.000 0.784 514 S HN 0.452 nan 8.310 nan 0.000 0.504 515 M N 2.335 122.033 119.600 0.164 0.000 2.146 515 M HA 0.283 4.762 4.480 -0.002 0.000 0.352 515 M C -2.040 174.326 176.300 0.109 0.000 1.343 515 M CA -1.947 53.446 55.300 0.155 0.000 1.115 515 M CB 1.091 33.805 32.600 0.189 0.000 1.657 515 M HN 0.001 nan 8.290 nan 0.000 0.471 516 P HA -0.064 nan 4.420 nan 0.000 0.222 516 P C 1.820 179.116 177.300 -0.005 0.000 1.153 516 P CA 0.773 63.889 63.100 0.028 0.000 0.798 516 P CB -0.256 31.443 31.700 -0.001 0.000 0.796 517 L N -1.793 119.394 121.223 -0.059 0.000 2.051 517 L HA -0.173 4.166 4.340 -0.002 0.000 0.214 517 L C 2.057 178.795 176.870 -0.220 0.000 1.076 517 L CA 2.248 56.968 54.840 -0.199 0.000 0.758 517 L CB -2.500 nan 42.059 nan 0.000 0.890 517 L HN -0.026 nan 8.230 nan 0.000 0.433 518 F N -0.392 119.618 119.950 0.099 0.000 2.645 518 F HA 0.599 5.125 4.527 -0.002 0.000 0.300 518 F C 2.086 177.909 175.800 0.039 0.000 1.115 518 F CA -0.368 57.681 58.000 0.082 0.000 1.355 518 F CB -1.193 37.833 39.000 0.044 0.000 1.026 518 F HN 0.303 nan 8.300 nan 0.000 0.536 519 A N 1.462 124.364 122.820 0.137 0.000 1.891 519 A HA -0.348 3.971 4.320 -0.002 0.000 0.221 519 A C 1.834 179.466 177.584 0.080 0.000 1.394 519 A CA 2.590 54.677 52.037 0.083 0.000 0.730 519 A CB -1.459 nan 19.000 nan 0.000 0.845 519 A HN 0.478 nan 8.150 nan 0.000 0.471 520 N N -1.239 117.497 118.700 0.061 0.000 2.553 520 N HA 0.631 5.370 4.740 -0.002 0.000 0.298 520 N C -0.111 175.429 175.510 0.051 0.000 1.596 520 N CA 0.785 53.864 53.050 0.048 0.000 0.910 520 N CB 0.046 nan 38.487 nan 0.000 1.336 520 N HN 1.054 nan 8.380 nan 0.000 0.497 521 A N -0.272 122.610 122.820 0.102 0.000 2.313 521 A HA 0.501 4.819 4.320 -0.002 0.000 0.261 521 A C 0.108 177.753 177.584 0.102 0.000 1.090 521 A CA -0.244 51.859 52.037 0.111 0.000 0.807 521 A CB 0.230 nan 19.000 nan 0.000 1.055 521 A HN 0.444 nan 8.150 nan 0.000 0.492 522 D N 0.621 121.069 120.400 0.080 0.000 2.417 522 D HA 0.181 4.820 4.640 -0.002 0.000 0.250 522 D C -1.587 174.751 176.300 0.063 0.000 1.166 522 D CA -1.556 52.488 54.000 0.074 0.000 0.881 522 D CB 0.939 41.797 40.800 0.096 0.000 1.164 522 D HN 0.078 nan 8.370 nan 0.000 0.467 523 P HA -0.138 nan 4.420 nan 0.000 0.217 523 P C 0.673 177.930 177.300 -0.071 0.000 1.148 523 P CA 0.971 64.046 63.100 -0.042 0.000 0.828 523 P CB 0.267 31.950 31.700 -0.028 0.000 0.783 524 N N -1.549 117.143 118.700 -0.013 0.000 2.331 524 N HA -0.101 4.638 4.740 -0.002 0.000 0.180 524 N C 1.400 176.814 175.510 -0.161 0.000 1.019 524 N CA 0.636 53.685 53.050 -0.003 0.000 0.881 524 N CB -1.027 37.554 38.487 0.157 0.000 0.972 524 N HN 0.188 nan 8.380 nan 0.000 0.435 525 F N 1.699 121.348 119.950 -0.502 0.000 2.146 525 F HA -0.067 4.458 4.527 -0.002 0.000 0.298 525 F C 1.934 177.543 175.800 -0.318 0.000 1.096 525 F CA 0.724 58.246 58.000 -0.796 0.000 1.275 525 F CB -0.301 38.271 39.000 -0.714 0.000 1.008 525 F HN -0.230 nan 8.300 nan 0.000 0.480 526 V N 0.119 119.819 119.914 -0.356 0.000 2.287 526 V HA -0.333 3.786 4.120 -0.002 0.000 0.248 526 V C 2.380 178.126 176.094 -0.579 0.000 1.053 526 V CA 2.491 64.376 62.300 -0.692 0.000 1.027 526 V CB -1.325 30.065 31.823 -0.722 0.000 0.646 526 V HN 0.426 nan 8.190 nan 0.000 0.447 527 T N 0.366 114.699 114.554 -0.369 0.000 2.746 527 T HA -0.163 4.186 4.350 -0.002 0.000 0.267 527 T C 2.068 176.630 174.700 -0.230 0.000 1.039 527 T CA 1.641 63.586 62.100 -0.257 0.000 1.142 527 T CB -0.477 68.301 68.868 -0.150 0.000 0.866 527 T HN 0.577 nan 8.240 nan 0.000 0.444 528 A N 1.556 124.238 122.820 -0.230 0.000 1.940 528 A HA -0.102 4.217 4.320 -0.002 0.000 0.219 528 A C 2.316 179.766 177.584 -0.224 0.000 1.176 528 A CA 1.397 53.339 52.037 -0.158 0.000 0.631 528 A CB -0.524 18.440 19.000 -0.060 0.000 0.814 528 A HN 0.317 nan 8.150 nan 0.000 0.446 529 M N -1.272 118.096 119.600 -0.387 0.000 2.098 529 M HA -0.030 4.449 4.480 -0.002 0.000 0.262 529 M C 2.113 178.261 176.300 -0.253 0.000 1.072 529 M CA 1.153 56.252 55.300 -0.336 0.000 1.133 529 M CB -1.318 31.047 32.600 -0.393 0.000 1.344 529 M HN 0.328 nan 8.290 nan 0.000 0.414 530 L N 0.585 121.630 121.223 -0.296 0.000 1.990 530 L HA -0.205 4.134 4.340 -0.002 0.000 0.213 530 L C 2.780 179.559 176.870 -0.153 0.000 1.072 530 L CA 2.477 57.160 54.840 -0.260 0.000 0.755 530 L CB -1.930 39.946 42.059 -0.306 0.000 0.889 530 L HN 0.499 nan 8.230 nan 0.000 0.432 531 T N -3.632 110.846 114.554 -0.126 0.000 2.897 531 T HA -0.179 4.170 4.350 -0.002 0.000 0.271 531 T C 1.729 176.412 174.700 -0.028 0.000 1.084 531 T CA 1.707 63.768 62.100 -0.064 0.000 1.123 531 T CB -0.501 68.335 68.868 -0.055 0.000 0.865 531 T HN 0.369 nan 8.240 nan 0.000 0.496 532 K N 0.444 120.821 120.400 -0.038 0.000 2.358 532 K HA 0.563 4.882 4.320 -0.002 0.000 0.197 532 K C 0.931 177.551 176.600 0.034 0.000 1.025 532 K CA -0.026 56.261 56.287 -0.000 0.000 1.104 532 K CB -0.342 32.154 32.500 -0.007 0.000 0.855 532 K HN 0.569 nan 8.250 nan 0.000 0.531 533 L N 1.243 122.486 121.223 0.033 0.000 2.417 533 L HA 0.300 4.639 4.340 -0.002 0.000 0.268 533 L C 0.293 177.300 176.870 0.229 0.000 1.158 533 L CA -0.497 54.419 54.840 0.126 0.000 0.819 533 L CB 1.502 43.614 42.059 0.087 0.000 1.112 533 L HN 0.265 nan 8.230 nan 0.000 0.458 534 K N 2.954 123.513 120.400 0.265 0.000 2.358 534 K HA 0.294 4.613 4.320 -0.002 0.000 0.260 534 K C -0.935 175.825 176.600 0.267 0.000 0.956 534 K CA -0.647 55.787 56.287 0.244 0.000 0.834 534 K CB 1.060 33.646 32.500 0.144 0.000 1.102 534 K HN 0.285 nan 8.250 nan 0.000 0.431 535 F N 3.965 123.961 119.950 0.077 0.000 2.504 535 F HA 0.175 4.701 4.527 -0.002 0.000 0.369 535 F C -0.495 175.234 175.800 -0.119 0.000 1.082 535 F CA 0.503 58.369 58.000 -0.223 0.000 1.216 535 F CB 0.581 39.438 39.000 -0.240 0.000 1.108 535 F HN 0.572 nan 8.300 nan 0.000 0.554 536 E N 4.136 123.829 120.200 -0.844 0.000 2.340 536 E HA 0.511 4.860 4.350 -0.002 0.000 0.273 536 E C -1.538 174.618 176.600 -0.740 0.000 0.891 536 E CA -1.117 54.924 56.400 -0.598 0.000 0.757 536 E CB 2.685 32.327 29.700 -0.097 0.000 1.231 536 E HN 0.324 nan 8.360 nan 0.000 0.439 537 V N 2.959 122.527 119.914 -0.577 0.000 2.448 537 V HA 0.460 4.579 4.120 -0.002 0.000 0.295 537 V C -1.029 174.914 176.094 -0.252 0.000 1.025 537 V CA -0.590 61.517 62.300 -0.322 0.000 0.859 537 V CB 0.674 32.322 31.823 -0.291 0.000 0.988 537 V HN 0.515 nan 8.190 nan 0.000 0.431 538 F N 2.270 122.202 119.950 -0.030 0.000 2.522 538 F HA 0.592 5.118 4.527 -0.002 0.000 0.324 538 F C 0.478 176.162 175.800 -0.192 0.000 1.077 538 F CA -0.557 57.403 58.000 -0.068 0.000 0.944 538 F CB 1.841 40.773 39.000 -0.114 0.000 1.175 538 F HN 0.382 nan 8.300 nan 0.000 0.468 539 Q N 2.309 122.034 119.800 -0.124 0.000 2.215 539 Q HA 0.390 4.729 4.340 -0.002 0.000 0.256 539 Q C -2.491 173.272 176.000 -0.396 0.000 0.972 539 Q CA -2.172 53.308 55.803 -0.539 0.000 0.889 539 Q CB 1.323 29.811 28.738 -0.416 0.000 1.281 539 Q HN 0.208 nan 8.270 nan 0.000 0.456 540 P HA -0.049 nan 4.420 nan 0.000 0.263 540 P C 0.364 177.524 177.300 -0.232 0.000 1.195 540 P CA 1.183 64.102 63.100 -0.302 0.000 0.762 540 P CB 0.358 31.902 31.700 -0.259 0.000 0.799 541 G N 2.500 111.161 108.800 -0.231 0.000 2.258 541 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.233 541 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.233 541 G C 0.018 174.755 174.900 -0.270 0.000 1.006 541 G CA -0.356 44.602 45.100 -0.237 0.000 0.620 541 G HN 0.485 nan 8.290 nan 0.000 0.511 542 D N 0.240 120.524 120.400 -0.194 0.000 2.488 542 D HA 0.328 4.967 4.640 -0.002 0.000 0.238 542 D C 0.031 176.211 176.300 -0.199 0.000 1.138 542 D CA 0.363 54.307 54.000 -0.092 0.000 0.873 542 D CB 0.173 41.019 40.800 0.076 0.000 1.183 542 D HN 0.270 nan 8.370 nan 0.000 0.458 543 Y N 2.177 122.442 120.300 -0.058 0.000 2.535 543 Y HA 0.160 4.709 4.550 -0.002 0.000 0.349 543 Y C 1.411 177.242 175.900 -0.115 0.000 0.992 543 Y CA -0.369 57.673 58.100 -0.097 0.000 1.248 543 Y CB 0.215 38.637 38.460 -0.064 0.000 1.124 543 Y HN 0.347 nan 8.280 nan 0.000 0.520 544 I N 2.489 122.938 120.570 -0.202 0.000 2.233 544 I HA -0.142 4.027 4.170 -0.002 0.000 0.243 544 I C 0.423 176.444 176.117 -0.160 0.000 1.093 544 I CA 1.275 62.304 61.300 -0.451 0.000 1.380 544 I CB 0.098 37.582 38.000 -0.860 0.000 1.067 544 I HN 0.361 nan 8.210 nan 0.000 0.413 545 I N 0.078 120.616 120.570 -0.054 0.000 2.647 545 I HA 0.350 4.519 4.170 -0.002 0.000 0.295 545 I C -0.522 175.645 176.117 0.083 0.000 1.078 545 I CA -0.636 60.694 61.300 0.049 0.000 1.048 545 I CB 2.342 40.391 38.000 0.082 0.000 1.239 545 I HN -0.035 nan 8.210 nan 0.000 0.421 546 R N 3.733 124.264 120.500 0.052 0.000 2.437 546 R HA 0.307 4.646 4.340 -0.002 0.000 0.310 546 R C -0.532 175.767 176.300 -0.002 0.000 0.955 546 R CA -0.787 55.315 56.100 0.003 0.000 0.851 546 R CB 2.140 32.395 30.300 -0.075 0.000 1.161 546 R HN 0.571 nan 8.270 nan 0.000 0.446 547 E N 1.091 121.288 120.200 -0.005 0.000 2.442 547 E HA -0.001 4.348 4.350 -0.002 0.000 0.262 547 E C 0.682 177.273 176.600 -0.015 0.000 1.004 547 E CA 1.277 57.673 56.400 -0.006 0.000 0.928 547 E CB 0.398 30.094 29.700 -0.006 0.000 0.937 547 E HN 0.797 nan 8.360 nan 0.000 0.446 548 G N 2.990 111.786 108.800 -0.008 0.000 2.205 548 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.261 548 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.261 548 G C 0.378 175.273 174.900 -0.009 0.000 0.980 548 G CA 0.637 45.731 45.100 -0.010 0.000 0.632 548 G HN 0.842 nan 8.290 nan 0.000 0.533 549 T N -2.524 112.027 114.554 -0.006 0.000 2.902 549 T HA 0.761 5.110 4.350 -0.002 0.000 0.280 549 T C 0.920 175.623 174.700 0.004 0.000 0.992 549 T CA 0.127 62.226 62.100 -0.002 0.000 1.015 549 T CB 1.551 70.420 68.868 0.002 0.000 1.044 549 T HN 1.799 nan 8.240 nan 0.000 0.520 550 I N 0.896 121.469 120.570 0.005 0.000 2.471 550 I HA 0.703 4.872 4.170 -0.002 0.000 0.286 550 I C 1.002 177.124 176.117 0.009 0.000 1.079 550 I CA -0.790 60.513 61.300 0.004 0.000 1.398 550 I CB -0.569 37.433 38.000 0.004 0.000 1.403 550 I HN 1.089 nan 8.210 nan 0.000 0.530 551 G N 3.406 112.206 108.800 0.000 0.000 2.338 551 G HA2 0.623 4.582 3.960 -0.002 0.000 0.298 551 G HA3 0.623 4.582 3.960 -0.002 0.000 0.298 551 G C 0.451 175.336 174.900 -0.025 0.000 1.140 551 G CA 0.415 45.514 45.100 -0.002 0.000 0.860 551 G HN 1.582 nan 8.290 nan 0.000 0.470 552 K N 1.229 121.617 120.400 -0.020 0.000 2.447 552 K HA 0.416 4.735 4.320 -0.002 0.000 0.205 552 K C 0.494 177.049 176.600 -0.074 0.000 1.059 552 K CA 0.495 56.761 56.287 -0.036 0.000 1.065 552 K CB -0.066 32.430 32.500 -0.007 0.000 0.885 552 K HN 0.926 nan 8.250 nan 0.000 0.545 553 K N -0.687 119.642 120.400 -0.118 0.000 2.610 553 K HA 0.590 4.909 4.320 -0.002 0.000 0.278 553 K C -0.687 175.715 176.600 -0.330 0.000 0.964 553 K CA -0.857 55.293 56.287 -0.228 0.000 0.859 553 K CB 1.053 33.400 32.500 -0.255 0.000 1.434 553 K HN 0.213 nan 8.250 nan 0.000 0.410 554 M N -0.248 119.074 119.600 -0.463 0.000 2.821 554 M HA 0.626 5.105 4.480 -0.002 0.000 0.304 554 M C -1.524 174.295 176.300 -0.802 0.000 1.233 554 M CA -0.842 54.156 55.300 -0.503 0.000 0.851 554 M CB 1.495 33.801 32.600 -0.491 0.000 1.723 554 M HN 0.586 nan 8.290 nan 0.000 0.493 555 Y N -0.233 119.614 120.300 -0.755 0.000 2.477 555 Y HA 0.662 5.212 4.550 -0.001 0.000 0.347 555 Y C -1.514 173.921 175.900 -0.776 0.000 0.981 555 Y CA -0.625 57.035 58.100 -0.732 0.000 1.033 555 Y CB 2.002 39.846 38.460 -1.026 0.000 1.245 555 Y HN 0.532 nan 8.280 nan 0.000 0.455 556 F N 3.118 123.122 119.950 0.090 0.000 2.467 556 F HA 0.548 5.075 4.527 -0.001 0.000 0.336 556 F C -0.203 175.774 175.800 0.294 0.000 1.123 556 F CA -0.858 57.274 58.000 0.220 0.000 0.964 556 F CB 1.121 40.268 39.000 0.245 0.000 1.136 556 F HN 0.196 nan 8.300 nan 0.000 0.447 557 I N 3.731 124.558 120.570 0.429 0.000 2.337 557 I HA 0.103 4.272 4.170 -0.002 0.000 0.291 557 I C 1.035 177.385 176.117 0.388 0.000 1.046 557 I CA -0.094 61.434 61.300 0.380 0.000 1.324 557 I CB 1.333 39.520 38.000 0.311 0.000 1.409 557 I HN 0.723 nan 8.210 nan 0.000 0.494 558 Q N 5.243 125.298 119.800 0.424 0.000 2.226 558 Q HA -0.025 4.314 4.340 -0.002 0.000 0.199 558 Q C -0.365 175.870 176.000 0.393 0.000 0.945 558 Q CA 1.380 57.440 55.803 0.428 0.000 0.861 558 Q CB 0.556 29.636 28.738 0.570 0.000 0.953 558 Q HN 0.731 nan 8.270 nan 0.000 0.490 559 H N -1.662 117.545 119.070 0.229 0.000 3.154 559 H HA 0.494 5.049 4.556 -0.001 0.000 0.330 559 H C -0.878 174.545 175.328 0.158 0.000 1.033 559 H CA 0.537 56.688 56.048 0.172 0.000 1.393 559 H CB 1.053 30.909 29.762 0.158 0.000 1.951 559 H HN 0.426 nan 8.280 nan 0.000 0.466 560 G N 1.327 109.960 108.800 -0.278 0.000 2.369 560 G HA2 0.341 4.300 3.960 -0.002 0.000 0.307 560 G HA3 0.341 4.300 3.960 -0.002 0.000 0.307 560 G C -2.123 172.711 174.900 -0.110 0.000 1.327 560 G CA -0.292 44.679 45.100 -0.215 0.000 0.963 560 G HN 0.679 nan 8.290 nan 0.000 0.590 561 V N 0.190 120.040 119.914 -0.107 0.000 2.588 561 V HA 0.778 4.897 4.120 -0.002 0.000 0.304 561 V C 0.460 176.463 176.094 -0.152 0.000 1.042 561 V CA -0.306 61.931 62.300 -0.105 0.000 0.877 561 V CB 1.328 33.093 31.823 -0.097 0.000 0.996 561 V HN 1.680 nan 8.190 nan 0.000 0.425 562 V N 1.468 121.263 119.914 -0.200 0.000 2.864 562 V HA 0.825 4.944 4.120 -0.002 0.000 0.314 562 V C -0.163 175.749 176.094 -0.303 0.000 1.073 562 V CA -0.534 61.576 62.300 -0.317 0.000 0.956 562 V CB 2.143 33.645 31.823 -0.535 0.000 1.023 562 V HN 0.719 nan 8.190 nan 0.000 0.435 563 S N 2.016 117.528 115.700 -0.313 0.000 2.433 563 S HA 0.637 5.106 4.470 -0.002 0.000 0.310 563 S C -0.369 174.066 174.600 -0.274 0.000 1.097 563 S CA -0.502 57.547 58.200 -0.251 0.000 1.103 563 S CB 1.415 64.492 63.200 -0.205 0.000 0.992 563 S HN 0.741 nan 8.310 nan 0.000 0.469 564 V N 3.919 123.694 119.914 -0.231 0.000 2.348 564 V HA 0.623 4.742 4.120 -0.002 0.000 0.270 564 V C 0.230 176.250 176.094 -0.123 0.000 1.037 564 V CA -0.447 61.734 62.300 -0.199 0.000 0.872 564 V CB 0.513 32.230 31.823 -0.177 0.000 1.002 564 V HN 0.785 nan 8.190 nan 0.000 0.464 565 L N 3.758 124.923 121.223 -0.096 0.000 2.325 565 L HA 1.094 5.433 4.340 -0.002 0.000 0.281 565 L C 0.210 177.062 176.870 -0.031 0.000 1.004 565 L CA 0.223 55.029 54.840 -0.056 0.000 0.823 565 L CB 0.638 42.671 42.059 -0.042 0.000 1.236 565 L HN 0.921 nan 8.230 nan 0.000 0.415 570 K N -0.249 120.136 120.400 -0.024 0.000 2.109 570 K HA 0.901 5.220 4.320 -0.002 0.000 0.243 570 K C 0.709 177.286 176.600 -0.039 0.000 1.006 570 K CA 0.512 56.782 56.287 -0.029 0.000 0.917 570 K CB -0.349 32.134 32.500 -0.028 0.000 1.081 570 K HN 1.802 nan 8.250 nan 0.000 0.468 571 E N 0.220 120.392 120.200 -0.046 0.000 2.371 571 E HA 0.644 4.993 4.350 -0.002 0.000 0.257 571 E C 0.091 176.652 176.600 -0.066 0.000 1.134 571 E CA 0.086 56.448 56.400 -0.063 0.000 0.919 571 E CB 0.627 30.285 29.700 -0.071 0.000 1.025 571 E HN 0.882 nan 8.360 nan 0.000 0.438 572 M N -0.339 119.210 119.600 -0.085 0.000 2.421 572 M HA 0.648 5.127 4.480 -0.002 0.000 0.287 572 M C -0.794 175.439 176.300 -0.112 0.000 1.183 572 M CA -0.606 54.643 55.300 -0.086 0.000 0.916 572 M CB 1.967 34.521 32.600 -0.076 0.000 1.701 572 M HN 0.683 nan 8.290 nan 0.000 0.470 573 K N 3.861 124.202 120.400 -0.097 0.000 2.138 573 K HA 0.891 5.210 4.320 -0.002 0.000 0.263 573 K C -1.816 174.725 176.600 -0.098 0.000 0.965 573 K CA -0.484 55.739 56.287 -0.108 0.000 0.868 573 K CB 1.358 33.807 32.500 -0.085 0.000 1.083 573 K HN 0.773 nan 8.250 nan 0.000 0.443 574 L N 1.088 122.242 121.223 -0.115 0.000 2.431 574 L HA 0.776 5.115 4.340 -0.002 0.000 0.266 574 L C 0.534 177.379 176.870 -0.041 0.000 0.978 574 L CA -0.629 54.167 54.840 -0.074 0.000 0.822 574 L CB 2.220 44.230 42.059 -0.083 0.000 1.310 574 L HN 1.013 nan 8.230 nan 0.000 0.409 575 S N 0.457 116.161 115.700 0.006 0.000 2.971 575 S HA 0.618 5.087 4.470 -0.002 0.000 0.320 575 S C -0.784 173.872 174.600 0.094 0.000 1.111 575 S CA -0.797 57.423 58.200 0.034 0.000 0.870 575 S CB 0.467 63.678 63.200 0.018 0.000 1.331 575 S HN 0.569 nan 8.310 nan 0.000 0.635 576 D N 0.791 121.264 120.400 0.121 0.000 2.703 576 D HA 0.370 5.009 4.640 -0.002 0.000 0.225 576 D C 1.359 177.749 176.300 0.150 0.000 1.119 576 D CA 2.340 56.445 54.000 0.174 0.000 0.845 576 D CB -0.107 40.812 40.800 0.199 0.000 1.182 576 D HN 1.346 nan 8.370 nan 0.000 0.493 577 G N 1.291 110.203 108.800 0.187 0.000 2.383 577 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.229 577 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.229 577 G C 0.656 175.652 174.900 0.161 0.000 1.089 577 G CA 0.413 45.612 45.100 0.166 0.000 0.640 577 G HN 0.622 nan 8.290 nan 0.000 0.510 578 S N 0.648 116.416 115.700 0.114 0.000 2.614 578 S HA 0.669 5.138 4.470 -0.002 0.000 0.265 578 S C -0.176 174.509 174.600 0.142 0.000 1.303 578 S CA 0.327 58.540 58.200 0.022 0.000 1.000 578 S CB 0.738 63.925 63.200 -0.022 0.000 0.935 578 S HN 1.059 nan 8.310 nan 0.000 0.551 579 Y N -0.455 119.898 120.300 0.087 0.000 2.602 579 Y HA 0.867 5.417 4.550 -0.001 0.000 0.342 579 Y C -0.808 175.117 175.900 0.042 0.000 1.029 579 Y CA -2.107 55.942 58.100 -0.085 0.000 1.080 579 Y CB 0.684 38.894 38.460 -0.416 0.000 1.284 579 Y HN 0.634 nan 8.280 nan 0.000 0.485 580 F N -2.319 117.709 119.950 0.130 0.000 2.686 580 F HA 0.752 5.279 4.527 -0.001 0.000 0.311 580 F C 0.375 176.216 175.800 0.067 0.000 1.128 580 F CA -1.290 56.758 58.000 0.080 0.000 0.946 580 F CB 1.688 40.688 39.000 0.000 0.000 1.336 580 F HN 1.072 nan 8.300 nan 0.000 0.457 581 G N 0.785 109.727 108.800 0.238 0.000 2.132 581 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.234 581 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.234 581 G C 0.649 175.506 174.900 -0.071 0.000 0.989 581 G CA 0.403 45.565 45.100 0.103 0.000 0.676 581 G HN 1.135 nan 8.290 nan 0.000 0.522 582 E N 0.548 120.722 120.200 -0.045 0.000 2.318 582 E HA 0.053 4.402 4.350 -0.002 0.000 0.193 582 E C 2.434 178.951 176.600 -0.139 0.000 0.998 582 E CA 0.684 56.977 56.400 -0.177 0.000 0.859 582 E CB -0.307 29.409 29.700 0.027 0.000 0.812 582 E HN 0.584 nan 8.360 nan 0.000 0.492 583 I N 2.201 122.759 120.570 -0.019 0.000 2.069 583 I HA -0.354 3.815 4.170 -0.002 0.000 0.237 583 I C 3.049 179.140 176.117 -0.043 0.000 1.053 583 I CA 1.946 63.244 61.300 -0.002 0.000 1.311 583 I CB -0.938 37.079 38.000 0.027 0.000 1.030 583 I HN 0.310 nan 8.210 nan 0.000 0.398 584 C N 0.693 119.960 119.300 -0.054 0.000 2.419 584 C HA -0.065 4.394 4.460 -0.002 0.000 0.283 584 C C 2.510 177.436 174.990 -0.107 0.000 1.373 584 C CA 0.006 58.990 59.018 -0.058 0.000 1.781 584 C CB -1.427 26.288 27.740 -0.041 0.000 1.886 584 C HN 0.436 nan 8.230 nan 0.000 0.520 585 L N 0.562 121.655 121.223 -0.216 0.000 2.217 585 L HA 0.095 4.434 4.340 -0.002 0.000 0.211 585 L C 2.647 179.396 176.870 -0.201 0.000 1.107 585 L CA 1.577 56.205 54.840 -0.354 0.000 0.783 585 L CB -0.609 40.930 42.059 -0.865 0.000 0.919 585 L HN 0.382 nan 8.230 nan 0.000 0.442 586 L N -1.756 119.402 121.223 -0.108 0.000 2.168 586 L HA -0.027 4.312 4.340 -0.002 0.000 0.203 586 L C 2.271 179.164 176.870 0.039 0.000 1.078 586 L CA 1.324 56.190 54.840 0.043 0.000 0.780 586 L CB -0.677 41.434 42.059 0.087 0.000 0.939 586 L HN 0.354 nan 8.230 nan 0.000 0.451 587 T N -3.760 110.800 114.554 0.012 0.000 3.037 587 T HA 0.163 4.512 4.350 -0.002 0.000 0.251 587 T C 1.446 176.150 174.700 0.007 0.000 1.079 587 T CA 0.626 62.736 62.100 0.016 0.000 1.067 587 T CB 0.296 69.174 68.868 0.015 0.000 0.948 587 T HN 0.279 nan 8.240 nan 0.000 0.496 588 R N -0.047 120.448 120.500 -0.008 0.000 3.951 588 R HA -0.057 4.282 4.340 -0.002 0.000 0.352 588 R C 0.813 177.109 176.300 -0.006 0.000 1.178 588 R CA 1.660 57.755 56.100 -0.009 0.000 0.949 588 R CB -2.799 27.503 30.300 0.003 0.000 1.452 588 R HN 1.192 nan 8.270 nan 0.000 0.540 589 G N -0.655 108.141 108.800 -0.006 0.000 2.574 589 G HA2 0.617 4.576 3.960 -0.002 0.000 0.248 589 G HA3 0.617 4.576 3.960 -0.002 0.000 0.248 589 G C -0.038 174.859 174.900 -0.005 0.000 1.422 589 G CA -0.433 44.665 45.100 -0.003 0.000 1.051 589 G HN 0.450 nan 8.290 nan 0.000 0.560 590 R N -0.393 120.106 120.500 -0.002 0.000 2.549 590 R HA 0.346 4.685 4.340 -0.002 0.000 0.267 590 R C 0.205 176.506 176.300 0.002 0.000 1.045 590 R CA -0.896 55.204 56.100 -0.001 0.000 1.115 590 R CB 0.364 30.663 30.300 -0.001 0.000 1.121 590 R HN 0.353 nan 8.270 nan 0.000 0.543 591 R N 1.261 121.765 120.500 0.006 0.000 2.486 591 R HA -0.035 4.304 4.340 -0.002 0.000 0.303 591 R C 0.809 177.116 176.300 0.011 0.000 0.958 591 R CA 0.421 56.529 56.100 0.015 0.000 1.077 591 R CB -0.316 29.998 30.300 0.024 0.000 0.921 591 R HN 0.752 nan 8.270 nan 0.000 0.406 592 T N -1.046 113.517 114.554 0.015 0.000 3.148 592 T HA 0.372 4.721 4.350 -0.002 0.000 0.253 592 T C 0.591 175.295 174.700 0.006 0.000 1.134 592 T CA 0.345 62.451 62.100 0.010 0.000 1.051 592 T CB 0.197 69.073 68.868 0.013 0.000 0.959 592 T HN 0.648 nan 8.240 nan 0.000 0.525 593 A N -0.034 122.791 122.820 0.009 0.000 2.549 593 A HA 0.618 4.937 4.320 -0.002 0.000 0.291 593 A C -0.733 176.854 177.584 0.004 0.000 1.034 593 A CA -0.915 51.121 52.037 -0.001 0.000 0.655 593 A CB 0.517 19.508 19.000 -0.015 0.000 1.299 593 A HN 0.168 nan 8.150 nan 0.000 0.427 594 S N -0.497 115.206 115.700 0.005 0.000 2.578 594 S HA 0.645 5.114 4.470 -0.002 0.000 0.283 594 S C -0.566 174.008 174.600 -0.044 0.000 1.195 594 S CA -0.455 57.768 58.200 0.038 0.000 1.050 594 S CB 1.427 64.706 63.200 0.132 0.000 1.012 594 S HN 1.072 nan 8.310 nan 0.000 0.511 595 V N 3.319 123.181 119.914 -0.086 0.000 2.398 595 V HA 0.399 4.518 4.120 -0.002 0.000 0.282 595 V C 0.072 175.957 176.094 -0.348 0.000 1.014 595 V CA -0.662 61.462 62.300 -0.293 0.000 0.838 595 V CB 0.981 32.511 31.823 -0.488 0.000 1.018 595 V HN 0.725 nan 8.190 nan 0.000 0.432 596 R N 2.998 123.248 120.500 -0.417 0.000 2.349 596 R HA 0.721 5.060 4.340 -0.002 0.000 0.299 596 R C 0.216 176.253 176.300 -0.438 0.000 1.027 596 R CA -0.271 55.485 56.100 -0.572 0.000 0.958 596 R CB 1.518 31.401 30.300 -0.695 0.000 1.047 596 R HN 0.771 nan 8.270 nan 0.000 0.468 597 A N 2.785 125.369 122.820 -0.393 0.000 2.409 597 A HA 0.251 4.570 4.320 -0.002 0.000 0.267 597 A C 0.823 178.252 177.584 -0.259 0.000 1.127 597 A CA 0.435 52.290 52.037 -0.303 0.000 0.795 597 A CB 0.298 19.163 19.000 -0.225 0.000 1.061 597 A HN 0.987 nan 8.150 nan 0.000 0.502 598 D N 1.458 121.726 120.400 -0.220 0.000 2.197 598 D HA 0.266 4.905 4.640 -0.002 0.000 0.212 598 D C 1.122 177.335 176.300 -0.145 0.000 0.963 598 D CA 1.636 55.530 54.000 -0.176 0.000 0.864 598 D CB -0.194 40.514 40.800 -0.153 0.000 1.009 598 D HN 0.915 nan 8.370 nan 0.000 0.479 599 T N -4.588 109.888 114.554 -0.130 0.000 2.858 599 T HA 0.488 4.837 4.350 -0.002 0.000 0.285 599 T C -0.501 174.145 174.700 -0.090 0.000 1.052 599 T CA -0.786 61.263 62.100 -0.085 0.000 1.009 599 T CB 0.904 69.746 68.868 -0.043 0.000 1.241 599 T HN 0.199 nan 8.240 nan 0.000 0.542 600 Y N 0.066 120.326 120.300 -0.066 0.000 2.721 600 Y HA 0.287 4.836 4.550 -0.002 0.000 0.329 600 Y C 0.603 176.488 175.900 -0.025 0.000 1.211 600 Y CA 0.103 58.169 58.100 -0.057 0.000 1.512 600 Y CB -0.072 38.348 38.460 -0.067 0.000 1.249 600 Y HN 0.678 nan 8.280 nan 0.000 0.549 601 C N 5.509 124.893 119.300 0.139 0.000 2.319 601 C HA 0.477 4.936 4.460 -0.002 0.000 0.323 601 C C -0.019 175.075 174.990 0.172 0.000 1.277 601 C CA -1.329 57.766 59.018 0.129 0.000 1.517 601 C CB 0.502 28.293 27.740 0.084 0.000 2.206 601 C HN 0.723 nan 8.230 nan 0.000 0.486 602 R N 3.320 123.927 120.500 0.178 0.000 2.233 602 R HA 0.666 5.005 4.340 -0.002 0.000 0.334 602 R C -0.911 175.474 176.300 0.141 0.000 1.037 602 R CA -0.081 56.097 56.100 0.130 0.000 0.920 602 R CB 0.518 31.021 30.300 0.337 0.000 1.137 602 R HN 0.646 nan 8.270 nan 0.000 0.492 603 L N 2.394 123.614 121.223 -0.005 0.000 2.323 603 L HA 0.554 4.893 4.340 -0.002 0.000 0.265 603 L C -0.862 176.009 176.870 0.001 0.000 1.012 603 L CA -1.261 53.676 54.840 0.162 0.000 0.820 603 L CB 1.468 43.709 42.059 0.304 0.000 1.334 603 L HN 0.421 nan 8.230 nan 0.000 0.427 604 Y N 0.168 120.678 120.300 0.351 0.000 2.326 604 Y HA 0.333 4.882 4.550 -0.002 0.000 0.331 604 Y C 0.422 176.505 175.900 0.306 0.000 0.962 604 Y CA -0.605 57.690 58.100 0.325 0.000 1.167 604 Y CB 2.106 40.750 38.460 0.307 0.000 1.148 604 Y HN 0.549 nan 8.280 nan 0.000 0.463 605 S N 3.339 119.193 115.700 0.256 0.000 2.646 605 S HA 0.777 5.246 4.470 -0.002 0.000 0.276 605 S C -1.176 173.461 174.600 0.061 0.000 1.222 605 S CA -0.686 57.475 58.200 -0.065 0.000 1.014 605 S CB 1.867 64.865 63.200 -0.336 0.000 0.991 605 S HN 0.557 nan 8.310 nan 0.000 0.533 606 L N 2.142 123.344 121.223 -0.034 0.000 2.439 606 L HA 0.553 4.892 4.340 -0.002 0.000 0.270 606 L C 0.030 176.877 176.870 -0.040 0.000 0.972 606 L CA -0.121 54.760 54.840 0.068 0.000 0.836 606 L CB 1.958 44.182 42.059 0.277 0.000 1.255 606 L HN 1.038 nan 8.230 nan 0.000 0.404 607 S N 2.987 118.684 115.700 -0.006 0.000 2.600 607 S HA 0.189 4.658 4.470 -0.002 0.000 0.265 607 S C 1.176 175.783 174.600 0.011 0.000 1.325 607 S CA 0.072 58.260 58.200 -0.019 0.000 1.002 607 S CB 1.356 64.561 63.200 0.008 0.000 0.921 607 S HN 0.755 nan 8.310 nan 0.000 0.554 608 V N 0.880 120.785 119.914 -0.015 0.000 2.358 608 V HA -0.149 3.970 4.120 -0.002 0.000 0.246 608 V C 1.797 177.951 176.094 0.100 0.000 1.047 608 V CA 2.438 64.746 62.300 0.013 0.000 1.035 608 V CB -1.056 30.750 31.823 -0.028 0.000 0.658 608 V HN 0.922 nan 8.190 nan 0.000 0.452 609 D N 0.497 120.933 120.400 0.060 0.000 2.092 609 D HA -0.153 4.486 4.640 -0.002 0.000 0.193 609 D C 2.030 178.370 176.300 0.066 0.000 0.994 609 D CA 1.688 55.723 54.000 0.057 0.000 0.828 609 D CB -0.509 40.313 40.800 0.037 0.000 0.963 609 D HN 0.452 nan 8.370 nan 0.000 0.450 610 N N 0.009 118.750 118.700 0.067 0.000 2.223 610 N HA -0.136 4.603 4.740 -0.002 0.000 0.185 610 N C 1.667 177.220 175.510 0.073 0.000 1.016 610 N CA 0.273 53.358 53.050 0.059 0.000 0.863 610 N CB -0.498 38.020 38.487 0.052 0.000 0.983 610 N HN 0.195 nan 8.380 nan 0.000 0.429 611 F N 2.344 122.262 119.950 -0.054 0.000 2.069 611 F HA -0.135 4.391 4.527 -0.001 0.000 0.298 611 F C 1.929 177.684 175.800 -0.075 0.000 1.113 611 F CA 1.390 59.329 58.000 -0.102 0.000 1.214 611 F CB -0.308 38.595 39.000 -0.162 0.000 0.978 611 F HN -0.019 nan 8.300 nan 0.000 0.474 612 N N 0.537 119.265 118.700 0.046 0.000 2.188 612 N HA -0.207 4.532 4.740 -0.002 0.000 0.184 612 N C 1.914 177.391 175.510 -0.056 0.000 1.018 612 N CA 1.457 54.484 53.050 -0.037 0.000 0.858 612 N CB -0.627 37.899 38.487 0.064 0.000 0.989 612 N HN 0.575 nan 8.380 nan 0.000 0.426 613 E N 0.799 120.990 120.200 -0.015 0.000 2.110 613 E HA -0.105 4.244 4.350 -0.002 0.000 0.193 613 E C 1.604 178.207 176.600 0.004 0.000 0.988 613 E CA 0.794 57.193 56.400 -0.002 0.000 0.804 613 E CB 0.232 29.940 29.700 0.013 0.000 0.745 613 E HN 0.026 nan 8.360 nan 0.000 0.458 614 V N 1.164 121.070 119.914 -0.014 0.000 2.453 614 V HA -0.192 3.927 4.120 -0.002 0.000 0.247 614 V C 2.268 178.431 176.094 0.115 0.000 1.048 614 V CA 1.145 63.480 62.300 0.058 0.000 1.049 614 V CB -0.280 31.539 31.823 -0.007 0.000 0.672 614 V HN 0.349 nan 8.190 nan 0.000 0.457 615 L N 0.216 121.399 121.223 -0.066 0.000 2.478 615 L HA -0.002 4.337 4.340 -0.002 0.000 0.223 615 L C 2.788 179.650 176.870 -0.013 0.000 1.140 615 L CA 1.121 55.927 54.840 -0.057 0.000 0.842 615 L CB -0.784 41.112 42.059 -0.272 0.000 0.953 615 L HN 0.537 nan 8.230 nan 0.000 0.452 616 E N 0.532 120.723 120.200 -0.015 0.000 2.158 616 E HA -0.215 4.134 4.350 -0.002 0.000 0.191 616 E C 1.952 178.527 176.600 -0.041 0.000 0.982 616 E CA 1.087 57.474 56.400 -0.021 0.000 0.823 616 E CB -0.175 29.514 29.700 -0.018 0.000 0.766 616 E HN 0.626 nan 8.360 nan 0.000 0.468 617 E N -1.951 118.231 120.200 -0.030 0.000 2.340 617 E HA 0.059 4.408 4.350 -0.002 0.000 0.194 617 E C -0.469 175.859 176.600 -0.454 0.000 0.996 617 E CA 0.101 56.385 56.400 -0.193 0.000 0.869 617 E CB 0.266 29.889 29.700 -0.127 0.000 0.835 617 E HN 0.622 nan 8.360 nan 0.000 0.493 618 Y N -0.679 119.660 120.300 0.066 0.000 2.490 618 Y HA 0.278 4.828 4.550 -0.002 0.000 0.346 618 Y C -2.157 173.747 175.900 0.006 0.000 1.023 618 Y CA -1.990 56.147 58.100 0.062 0.000 1.142 618 Y CB 1.301 39.873 38.460 0.186 0.000 1.126 618 Y HN 0.083 nan 8.280 nan 0.000 0.647 619 P HA -0.197 nan 4.420 nan 0.000 0.216 619 P C 1.604 178.922 177.300 0.029 0.000 1.150 619 P CA 1.689 64.804 63.100 0.026 0.000 0.843 619 P CB 0.281 31.980 31.700 -0.002 0.000 0.787 620 M N -2.429 117.184 119.600 0.021 0.000 2.562 620 M HA 0.056 4.535 4.480 -0.002 0.000 0.257 620 M C 1.474 177.761 176.300 -0.022 0.000 1.099 620 M CA 1.072 56.373 55.300 0.003 0.000 1.099 620 M CB -1.146 31.451 32.600 -0.006 0.000 1.427 620 M HN 0.006 nan 8.290 nan 0.000 0.489 621 M N -0.819 118.749 119.600 -0.052 0.000 2.659 621 M HA -0.023 4.456 4.480 -0.002 0.000 0.243 621 M C 1.884 178.242 176.300 0.098 0.000 1.111 621 M CA 0.717 55.925 55.300 -0.153 0.000 1.070 621 M CB -1.162 31.118 32.600 -0.534 0.000 1.525 621 M HN 0.299 nan 8.290 nan 0.000 0.517 622 R N 0.391 120.971 120.500 0.133 0.000 2.115 622 R HA -0.091 4.248 4.340 -0.002 0.000 0.226 622 R C 2.258 178.707 176.300 0.248 0.000 1.100 622 R CA 1.027 57.264 56.100 0.228 0.000 0.980 622 R CB -0.020 30.341 30.300 0.102 0.000 0.875 622 R HN 0.261 nan 8.270 nan 0.000 0.445 623 R N 0.098 120.673 120.500 0.124 0.000 2.096 623 R HA -0.113 4.226 4.340 -0.002 0.000 0.235 623 R C 2.023 178.375 176.300 0.087 0.000 1.127 623 R CA 1.418 57.574 56.100 0.093 0.000 0.968 623 R CB -0.248 30.076 30.300 0.041 0.000 0.861 623 R HN 0.281 nan 8.270 nan 0.000 0.440 624 A N 0.411 123.246 122.820 0.024 0.000 1.883 624 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 624 A C 1.903 179.479 177.584 -0.015 0.000 1.186 624 A CA 1.452 53.444 52.037 -0.076 0.000 0.624 624 A CB -0.744 18.103 19.000 -0.256 0.000 0.822 624 A HN 0.386 nan 8.150 nan 0.000 0.444 625 F N 0.049 120.103 119.950 0.174 0.000 2.186 625 F HA -0.072 4.454 4.527 -0.002 0.000 0.299 625 F C 2.428 178.347 175.800 0.198 0.000 1.090 625 F CA 1.548 59.695 58.000 0.245 0.000 1.307 625 F CB -0.372 38.785 39.000 0.262 0.000 1.019 625 F HN 0.292 nan 8.300 nan 0.000 0.489 626 E N -0.231 120.160 120.200 0.318 0.000 2.072 626 E HA -0.177 4.172 4.350 -0.002 0.000 0.191 626 E C 2.320 179.002 176.600 0.137 0.000 0.985 626 E CA 1.866 58.387 56.400 0.202 0.000 0.801 626 E CB -0.383 29.411 29.700 0.156 0.000 0.750 626 E HN 0.453 nan 8.360 nan 0.000 0.452 627 T N -0.965 113.653 114.554 0.107 0.000 2.833 627 T HA -0.099 4.250 4.350 -0.002 0.000 0.269 627 T C 2.081 176.816 174.700 0.058 0.000 1.054 627 T CA 0.907 63.045 62.100 0.063 0.000 1.135 627 T CB -0.456 68.433 68.868 0.035 0.000 0.869 627 T HN -0.052 nan 8.240 nan 0.000 0.466 628 V N 1.734 121.698 119.914 0.082 0.000 2.427 628 V HA 0.034 4.153 4.120 -0.002 0.000 0.248 628 V C 3.105 179.240 176.094 0.070 0.000 1.051 628 V CA 1.634 63.965 62.300 0.052 0.000 1.048 628 V CB -1.088 30.772 31.823 0.061 0.000 0.666 628 V HN 0.720 nan 8.190 nan 0.000 0.456 629 A N -0.716 122.174 122.820 0.118 0.000 2.147 629 A HA 0.403 4.722 4.320 -0.002 0.000 0.211 629 A C 1.230 178.854 177.584 0.067 0.000 1.160 629 A CA 0.880 52.976 52.037 0.098 0.000 0.781 629 A CB -0.462 nan 19.000 nan 0.000 0.842 629 A HN 0.463 nan 8.150 nan 0.000 0.475 630 I N 0.000 120.608 120.570 0.064 0.000 2.984 630 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 630 I CA 0.000 61.328 61.300 0.046 0.000 1.566 630 I CB 0.000 38.028 38.000 0.047 0.000 1.214 630 I HN 0.000 nan 8.210 nan 0.000 0.494