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 2j0m_1_B DATA FIRST_RESID 414 DATA SEQUENCE DYEIQRERIE LGRCIGEGQF GDVHQGIYMS PENPALAVAI KTCKNCTSDS DATA SEQUENCE VREKFLQEAL TMRQFDHPHI VKLIGVITEN PVWIIMELCT LGELRSFLQV DATA SEQUENCE RKYSLDLASL ILYAYQLSTA LAYLESKRFV HRDIAARNVL VSSNDCVKLG DATA SEQUENCE DFGLXXXXXX XXXXXXXXXX LPIKWMAPES INFRRFTSAS DVWMFGVCMW DATA SEQUENCE EILMHGVKPF QGVKNNDVIG RIENGERLPM PPNCPPTLYS LMTKCWAYDP DATA SEQUENCE SRRPRFTELK AQLSTILEEE KLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 414 D HA 0.000 nan 4.640 nan 0.000 0.175 414 D C 0.000 176.163 176.300 -0.229 0.000 2.045 414 D CA 0.000 53.944 54.000 -0.093 0.000 0.868 414 D CB 0.000 40.772 40.800 -0.047 0.000 0.688 415 Y N 0.149 120.431 120.300 -0.030 0.000 2.485 415 Y HA 0.244 4.792 4.550 -0.003 0.000 0.260 415 Y C 1.330 177.209 175.900 -0.035 0.000 1.173 415 Y CA -0.183 57.896 58.100 -0.036 0.000 1.252 415 Y CB 0.796 39.224 38.460 -0.054 0.000 1.123 415 Y HN 0.541 nan 8.280 nan 0.000 0.524 416 E N 1.473 121.716 120.200 0.071 0.000 2.366 416 E HA 0.134 4.482 4.350 -0.003 0.000 0.266 416 E C -0.514 176.101 176.600 0.025 0.000 1.015 416 E CA 0.306 56.730 56.400 0.040 0.000 0.906 416 E CB 0.777 30.491 29.700 0.023 0.000 0.979 416 E HN 0.307 nan 8.360 nan 0.000 0.443 417 I N 3.123 123.705 120.570 0.020 0.000 2.530 417 I HA 0.104 4.273 4.170 -0.003 0.000 0.297 417 I C 0.004 176.143 176.117 0.037 0.000 1.011 417 I CA -0.762 60.553 61.300 0.026 0.000 1.107 417 I CB 1.769 39.737 38.000 -0.054 0.000 1.285 417 I HN 0.253 nan 8.210 nan 0.000 0.436 418 Q N 5.024 124.866 119.800 0.070 0.000 2.295 418 Q HA 0.260 4.599 4.340 -0.003 0.000 0.259 418 Q C 0.888 176.924 176.000 0.061 0.000 0.976 418 Q CA -0.344 55.487 55.803 0.046 0.000 0.923 418 Q CB 1.321 30.090 28.738 0.051 0.000 1.185 418 Q HN 0.450 nan 8.270 nan 0.000 0.410 419 R N 2.362 122.861 120.500 -0.001 0.000 2.139 419 R HA -0.255 4.083 4.340 -0.003 0.000 0.243 419 R C 0.801 177.140 176.300 0.065 0.000 1.145 419 R CA 1.832 57.928 56.100 -0.007 0.000 0.976 419 R CB 0.253 30.454 30.300 -0.166 0.000 0.866 419 R HN 0.694 nan 8.270 nan 0.000 0.449 420 E N -0.095 120.133 120.200 0.047 0.000 2.219 420 E HA -0.202 4.146 4.350 -0.003 0.000 0.198 420 E C 1.548 178.207 176.600 0.097 0.000 0.998 420 E CA 1.318 57.753 56.400 0.059 0.000 0.818 420 E CB -0.065 29.658 29.700 0.038 0.000 0.741 420 E HN 0.347 nan 8.360 nan 0.000 0.477 421 R N 0.002 120.589 120.500 0.146 0.000 2.317 421 R HA 0.153 4.492 4.340 -0.003 0.000 0.208 421 R C -0.144 176.342 176.300 0.311 0.000 0.914 421 R CA 0.117 56.335 56.100 0.197 0.000 1.060 421 R CB 0.560 31.005 30.300 0.243 0.000 1.015 421 R HN 0.105 nan 8.270 nan 0.000 0.498 422 I N 1.798 122.531 120.570 0.272 0.000 2.382 422 I HA 0.208 4.376 4.170 -0.003 0.000 0.286 422 I C -0.256 176.000 176.117 0.231 0.000 1.002 422 I CA -0.809 60.664 61.300 0.288 0.000 1.135 422 I CB 1.673 39.888 38.000 0.359 0.000 1.288 422 I HN -0.053 nan 8.210 nan 0.000 0.448 423 E N 5.405 125.702 120.200 0.162 0.000 2.081 423 E HA 0.276 4.624 4.350 -0.003 0.000 0.281 423 E C -0.521 176.118 176.600 0.065 0.000 0.986 423 E CA -0.823 55.645 56.400 0.113 0.000 0.796 423 E CB 1.977 31.724 29.700 0.077 0.000 1.085 423 E HN 0.318 nan 8.360 nan 0.000 0.398 424 L N 3.298 124.546 121.223 0.041 0.000 2.416 424 L HA 0.298 4.636 4.340 -0.003 0.000 0.272 424 L C 0.425 177.256 176.870 -0.065 0.000 1.161 424 L CA 0.713 55.482 54.840 -0.118 0.000 0.845 424 L CB 0.632 42.561 42.059 -0.218 0.000 1.119 424 L HN 0.580 nan 8.230 nan 0.000 0.464 425 G N 4.333 113.099 108.800 -0.056 0.000 3.122 425 G HA2 0.342 4.300 3.960 -0.003 0.000 0.180 425 G HA3 0.342 4.300 3.960 -0.003 0.000 0.180 425 G C -0.683 174.261 174.900 0.073 0.000 1.279 425 G CA -0.914 44.191 45.100 0.009 0.000 0.987 425 G HN 0.729 nan 8.290 nan 0.000 0.589 426 R N -1.223 119.325 120.500 0.080 0.000 2.873 426 R HA 0.096 4.435 4.340 -0.003 0.000 0.267 426 R C -0.294 176.091 176.300 0.142 0.000 1.009 426 R CA 0.029 56.187 56.100 0.096 0.000 1.152 426 R CB 0.071 30.396 30.300 0.042 0.000 1.047 426 R HN 0.453 nan 8.270 nan 0.000 0.470 427 C N 4.968 124.290 119.300 0.037 0.000 2.350 427 C HA 0.440 4.898 4.460 -0.003 0.000 0.348 427 C C 1.497 176.387 174.990 -0.167 0.000 1.260 427 C CA -0.547 58.315 59.018 -0.259 0.000 1.966 427 C CB -0.606 26.938 27.740 -0.328 0.000 2.380 427 C HN 0.869 nan 8.230 nan 0.000 0.535 428 I N 2.977 123.430 120.570 -0.195 0.000 4.456 428 I HA 0.534 4.702 4.170 -0.003 0.000 0.329 428 I C 0.661 176.723 176.117 -0.091 0.000 1.313 428 I CA 0.116 61.355 61.300 -0.103 0.000 1.205 428 I CB 0.025 37.987 38.000 -0.063 0.000 1.179 428 I HN 0.704 nan 8.210 nan 0.000 0.419 429 G N 0.814 109.541 108.800 -0.122 0.000 2.682 429 G HA2 0.539 4.497 3.960 -0.003 0.000 0.290 429 G HA3 0.539 4.497 3.960 -0.003 0.000 0.290 429 G C -1.846 173.005 174.900 -0.081 0.000 1.425 429 G CA -0.422 44.630 45.100 -0.080 0.000 0.807 429 G HN 0.093 nan 8.290 nan 0.000 0.482 430 E N -0.148 120.024 120.200 -0.047 0.000 2.182 430 E HA 0.488 4.836 4.350 -0.003 0.000 0.258 430 E C 0.250 176.845 176.600 -0.009 0.000 0.879 430 E CA -0.596 55.786 56.400 -0.030 0.000 0.754 430 E CB 1.883 31.566 29.700 -0.029 0.000 1.162 430 E HN 0.620 nan 8.360 nan 0.000 0.419 431 G N 1.334 110.149 108.800 0.025 0.000 2.532 431 G HA2 0.107 4.065 3.960 -0.003 0.000 0.291 431 G HA3 0.107 4.065 3.960 -0.003 0.000 0.291 431 G C -0.083 174.831 174.900 0.024 0.000 1.349 431 G CA -0.154 44.978 45.100 0.054 0.000 1.038 431 G HN 0.320 nan 8.290 nan 0.000 0.518 432 Q N -0.554 119.242 119.800 -0.007 0.000 2.769 432 Q HA 0.487 4.825 4.340 -0.003 0.000 0.375 432 Q C -0.827 174.952 176.000 -0.368 0.000 0.996 432 Q CA -0.198 55.513 55.803 -0.152 0.000 1.042 432 Q CB -0.193 28.418 28.738 -0.213 0.000 1.329 432 Q HN 0.483 nan 8.270 nan 0.000 0.427 433 F N -1.844 118.154 119.950 0.080 0.000 2.533 433 F HA 0.582 5.108 4.527 -0.003 0.000 0.313 433 F C 0.986 176.786 175.800 -0.001 0.000 0.834 433 F CA 0.140 58.182 58.000 0.071 0.000 1.061 433 F CB 1.311 40.445 39.000 0.223 0.000 0.915 433 F HN 0.281 nan 8.300 nan 0.000 0.693 434 G N -0.272 108.660 108.800 0.221 0.000 2.466 434 G HA2 0.282 4.241 3.960 -0.003 0.000 0.291 434 G HA3 0.282 4.241 3.960 -0.003 0.000 0.291 434 G C -2.046 172.917 174.900 0.106 0.000 1.460 434 G CA -0.881 44.286 45.100 0.111 0.000 0.791 434 G HN -0.220 nan 8.290 nan 0.000 0.505 435 D N -0.481 119.952 120.400 0.055 0.000 2.419 435 D HA 0.300 4.938 4.640 -0.003 0.000 0.236 435 D C 0.584 176.853 176.300 -0.053 0.000 1.165 435 D CA 0.400 54.375 54.000 -0.042 0.000 0.882 435 D CB 1.612 42.332 40.800 -0.133 0.000 1.201 435 D HN 0.207 nan 8.370 nan 0.000 0.443 436 V N 1.763 121.589 119.914 -0.147 0.000 2.427 436 V HA 0.272 4.390 4.120 -0.003 0.000 0.286 436 V C -0.166 175.733 176.094 -0.325 0.000 1.034 436 V CA -0.528 61.696 62.300 -0.127 0.000 0.893 436 V CB 1.137 32.920 31.823 -0.066 0.000 0.982 436 V HN 0.456 nan 8.190 nan 0.000 0.452 437 H N 1.681 120.682 119.070 -0.115 0.000 2.621 437 H HA 0.536 5.090 4.556 -0.003 0.000 0.360 437 H C -0.212 175.049 175.328 -0.112 0.000 1.163 437 H CA -0.516 55.453 56.048 -0.132 0.000 1.194 437 H CB 1.624 31.252 29.762 -0.222 0.000 1.649 437 H HN 0.728 nan 8.280 nan 0.000 0.532 438 Q N 1.510 121.336 119.800 0.044 0.000 2.230 438 Q HA 0.587 4.926 4.340 -0.003 0.000 0.248 438 Q C -0.628 175.378 176.000 0.011 0.000 0.915 438 Q CA -0.685 55.128 55.803 0.017 0.000 0.900 438 Q CB 1.139 29.885 28.738 0.014 0.000 1.229 438 Q HN 0.870 nan 8.270 nan 0.000 0.439 439 G N 2.260 111.064 108.800 0.005 0.000 2.749 439 G HA2 0.521 4.479 3.960 -0.003 0.000 0.300 439 G HA3 0.521 4.479 3.960 -0.003 0.000 0.300 439 G C -1.477 173.451 174.900 0.047 0.000 1.352 439 G CA -0.649 44.456 45.100 0.009 0.000 0.789 439 G HN 0.545 nan 8.290 nan 0.000 0.509 440 I N 0.070 120.684 120.570 0.073 0.000 2.569 440 I HA 0.399 4.568 4.170 -0.003 0.000 0.296 440 I C -1.509 174.721 176.117 0.188 0.000 1.028 440 I CA -1.097 60.265 61.300 0.104 0.000 1.082 440 I CB 1.676 39.718 38.000 0.071 0.000 1.264 440 I HN 0.511 nan 8.210 nan 0.000 0.429 441 Y N 6.256 126.577 120.300 0.036 0.000 2.376 441 Y HA 0.500 5.049 4.550 -0.003 0.000 0.326 441 Y C -0.577 175.343 175.900 0.033 0.000 0.970 441 Y CA -1.635 56.492 58.100 0.044 0.000 1.248 441 Y CB 1.580 40.069 38.460 0.048 0.000 1.117 441 Y HN 0.504 nan 8.280 nan 0.000 0.476 442 M N 4.973 124.461 119.600 -0.188 0.000 3.042 442 M HA 0.176 4.654 4.480 -0.003 0.000 0.283 442 M C 0.428 176.370 176.300 -0.596 0.000 1.473 442 M CA 0.561 55.685 55.300 -0.294 0.000 1.583 442 M CB -0.215 32.318 32.600 -0.112 0.000 1.221 442 M HN 0.541 nan 8.290 nan 0.000 0.518 443 S N 2.278 117.431 115.700 -0.912 0.000 2.592 443 S HA 0.391 4.859 4.470 -0.003 0.000 0.271 443 S C -1.387 173.030 174.600 -0.305 0.000 1.326 443 S CA -1.306 56.447 58.200 -0.745 0.000 1.024 443 S CB 0.705 63.539 63.200 -0.611 0.000 0.921 443 S HN 0.442 nan 8.310 nan 0.000 0.527 444 P HA 0.082 nan 4.420 nan 0.000 0.249 444 P C 1.095 178.347 177.300 -0.081 0.000 1.229 444 P CA 0.084 63.122 63.100 -0.103 0.000 0.788 444 P CB 0.084 31.746 31.700 -0.064 0.000 1.072 445 E N -0.028 120.120 120.200 -0.087 0.000 2.026 445 E HA -0.237 4.112 4.350 -0.003 0.000 0.206 445 E C 0.881 177.452 176.600 -0.048 0.000 1.028 445 E CA 1.490 57.859 56.400 -0.052 0.000 0.845 445 E CB 0.103 29.783 29.700 -0.033 0.000 0.772 445 E HN 0.122 nan 8.360 nan 0.000 0.462 446 N N -1.691 116.973 118.700 -0.060 0.000 2.598 446 N HA 0.233 4.971 4.740 -0.003 0.000 0.164 446 N C -2.434 173.036 175.510 -0.066 0.000 1.814 446 N CA -0.113 52.907 53.050 -0.051 0.000 1.263 446 N CB 0.193 38.662 38.487 -0.031 0.000 1.859 446 N HN 0.009 nan 8.380 nan 0.000 0.398 447 P HA 0.413 nan 4.420 nan 0.000 0.332 447 P C -1.290 175.972 177.300 -0.063 0.000 1.298 447 P CA -0.279 62.791 63.100 -0.050 0.000 0.755 447 P CB -0.086 31.597 31.700 -0.028 0.000 1.465 448 A N 0.261 123.054 122.820 -0.044 0.000 2.541 448 A HA 0.220 4.538 4.320 -0.003 0.000 0.293 448 A C 0.235 177.820 177.584 0.002 0.000 1.307 448 A CA -0.061 51.956 52.037 -0.033 0.000 0.978 448 A CB -1.791 17.203 19.000 -0.011 0.000 1.111 448 A HN 0.463 nan 8.150 nan 0.000 0.535 449 L N 2.628 123.859 121.223 0.013 0.000 2.483 449 L HA 0.396 4.735 4.340 -0.003 0.000 0.276 449 L C 0.682 177.610 176.870 0.097 0.000 1.213 449 L CA 0.724 55.608 54.840 0.072 0.000 0.843 449 L CB 0.806 42.952 42.059 0.146 0.000 1.107 449 L HN 0.684 nan 8.230 nan 0.000 0.487 450 A N 5.552 128.418 122.820 0.076 0.000 2.249 450 A HA 0.624 4.943 4.320 -0.003 0.000 0.314 450 A C -0.630 176.994 177.584 0.066 0.000 1.290 450 A CA -0.240 51.836 52.037 0.065 0.000 0.893 450 A CB 0.338 19.363 19.000 0.042 0.000 1.165 450 A HN 0.816 nan 8.150 nan 0.000 0.530 451 V N -0.307 119.648 119.914 0.067 0.000 3.019 451 V HA 0.967 5.085 4.120 -0.003 0.000 0.317 451 V C 0.203 176.307 176.094 0.017 0.000 1.094 451 V CA -0.609 61.719 62.300 0.046 0.000 1.000 451 V CB 1.448 33.301 31.823 0.051 0.000 1.060 451 V HN 1.407 nan 8.190 nan 0.000 0.443 452 A N 2.974 125.796 122.820 0.004 0.000 2.317 452 A HA 0.895 5.214 4.320 -0.003 0.000 0.327 452 A C -0.604 176.965 177.584 -0.026 0.000 1.178 452 A CA -0.677 51.355 52.037 -0.009 0.000 0.817 452 A CB 0.561 19.558 19.000 -0.004 0.000 1.189 452 A HN 0.883 nan 8.150 nan 0.000 0.489 453 I N 1.933 122.470 120.570 -0.055 0.000 2.418 453 I HA 0.333 4.502 4.170 -0.003 0.000 0.287 453 I C 0.059 176.134 176.117 -0.071 0.000 1.008 453 I CA -0.312 60.916 61.300 -0.120 0.000 1.104 453 I CB 1.880 39.674 38.000 -0.342 0.000 1.264 453 I HN 0.649 nan 8.210 nan 0.000 0.438 454 K N 5.078 125.494 120.400 0.027 0.000 2.185 454 K HA 0.605 4.923 4.320 -0.003 0.000 0.269 454 K C -0.267 176.520 176.600 0.312 0.000 0.987 454 K CA -0.343 56.043 56.287 0.164 0.000 0.865 454 K CB 1.301 33.910 32.500 0.181 0.000 1.090 454 K HN 0.760 nan 8.250 nan 0.000 0.450 455 T N -0.691 114.014 114.554 0.252 0.000 2.910 455 T HA 0.496 4.845 4.350 -0.003 0.000 0.287 455 T C -0.877 173.750 174.700 -0.121 0.000 1.050 455 T CA -0.821 61.377 62.100 0.162 0.000 1.011 455 T CB 1.488 70.418 68.868 0.104 0.000 1.195 455 T HN 0.616 nan 8.240 nan 0.000 0.540 456 C N 0.921 120.041 119.300 -0.300 0.000 2.547 456 C HA 0.603 5.061 4.460 -0.003 0.000 0.313 456 C C 1.292 176.196 174.990 -0.144 0.000 1.191 456 C CA -0.563 58.170 59.018 -0.474 0.000 1.474 456 C CB 0.979 28.094 27.740 -1.042 0.000 2.081 456 C HN 1.094 nan 8.230 nan 0.000 0.476 457 K N 1.757 122.127 120.400 -0.050 0.000 2.044 457 K HA 0.050 4.369 4.320 -0.003 0.000 0.204 457 K C 0.672 177.269 176.600 -0.005 0.000 1.045 457 K CA 1.016 57.302 56.287 -0.001 0.000 0.951 457 K CB 0.037 32.550 32.500 0.022 0.000 0.738 457 K HN 0.563 nan 8.250 nan 0.000 0.443 458 N N 1.224 119.928 118.700 0.007 0.000 2.623 458 N HA 0.028 4.767 4.740 -0.003 0.000 0.263 458 N C 0.592 176.100 175.510 -0.003 0.000 1.218 458 N CA 0.060 53.119 53.050 0.015 0.000 0.949 458 N CB -0.396 38.118 38.487 0.044 0.000 1.270 458 N HN 0.150 nan 8.380 nan 0.000 0.507 459 C N -0.637 118.640 119.300 -0.038 0.000 2.403 459 C HA -0.129 4.330 4.460 -0.003 0.000 0.279 459 C C 2.030 177.005 174.990 -0.024 0.000 1.269 459 C CA 1.079 60.067 59.018 -0.050 0.000 1.774 459 C CB -0.977 26.724 27.740 -0.066 0.000 1.993 459 C HN 0.456 nan 8.230 nan 0.000 0.496 460 T N 1.260 115.805 114.554 -0.014 0.000 4.647 460 T HA 0.268 4.616 4.350 -0.003 0.000 0.224 460 T C -0.086 174.616 174.700 0.003 0.000 0.928 460 T CA 0.729 62.825 62.100 -0.007 0.000 0.969 460 T CB -0.952 67.916 68.868 -0.000 0.000 1.425 460 T HN 0.695 nan 8.240 nan 0.000 1.045 461 S N 1.362 117.066 115.700 0.006 0.000 2.602 461 S HA 0.207 4.675 4.470 -0.003 0.000 0.301 461 S C -0.071 174.541 174.600 0.020 0.000 1.091 461 S CA -0.937 57.272 58.200 0.016 0.000 0.895 461 S CB 0.889 64.105 63.200 0.026 0.000 1.090 461 S HN 0.186 nan 8.310 nan 0.000 0.449 462 D N 2.727 123.138 120.400 0.018 0.000 2.123 462 D HA -0.110 4.528 4.640 -0.003 0.000 0.196 462 D C 2.297 178.615 176.300 0.030 0.000 0.992 462 D CA 2.143 56.155 54.000 0.019 0.000 0.833 462 D CB -0.471 40.338 40.800 0.014 0.000 0.954 462 D HN 0.729 nan 8.370 nan 0.000 0.455 463 S N 0.350 116.074 115.700 0.039 0.000 2.348 463 S HA -0.140 4.329 4.470 -0.003 0.000 0.221 463 S C 2.296 176.945 174.600 0.082 0.000 1.033 463 S CA 1.215 59.447 58.200 0.055 0.000 1.010 463 S CB -0.870 62.363 63.200 0.056 0.000 0.891 463 S HN 0.121 nan 8.310 nan 0.000 0.442 464 V N 2.845 122.820 119.914 0.101 0.000 2.295 464 V HA -0.150 3.969 4.120 -0.003 0.000 0.246 464 V C 3.012 179.163 176.094 0.096 0.000 1.049 464 V CA 2.110 64.508 62.300 0.163 0.000 1.024 464 V CB -0.968 30.960 31.823 0.174 0.000 0.648 464 V HN 0.502 nan 8.190 nan 0.000 0.447 465 R N 0.256 120.790 120.500 0.055 0.000 2.083 465 R HA -0.223 4.115 4.340 -0.003 0.000 0.237 465 R C 2.284 178.616 176.300 0.052 0.000 1.137 465 R CA 2.214 58.345 56.100 0.052 0.000 0.951 465 R CB -0.400 29.917 30.300 0.028 0.000 0.851 465 R HN 0.626 nan 8.270 nan 0.000 0.434 466 E N 0.111 120.331 120.200 0.034 0.000 2.086 466 E HA -0.251 4.097 4.350 -0.003 0.000 0.200 466 E C 2.047 178.644 176.600 -0.003 0.000 1.012 466 E CA 2.065 58.475 56.400 0.017 0.000 0.812 466 E CB 0.050 29.763 29.700 0.021 0.000 0.743 466 E HN 0.193 nan 8.360 nan 0.000 0.453 467 K N -0.140 120.262 120.400 0.004 0.000 2.044 467 K HA -0.051 4.267 4.320 -0.003 0.000 0.204 467 K C 1.699 178.184 176.600 -0.191 0.000 1.049 467 K CA 0.668 56.935 56.287 -0.034 0.000 0.945 467 K CB -0.480 32.065 32.500 0.076 0.000 0.724 467 K HN 0.057 nan 8.250 nan 0.000 0.440 468 F N 1.473 121.134 119.950 -0.482 0.000 2.091 468 F HA -0.244 4.282 4.527 -0.003 0.000 0.299 468 F C 1.831 177.445 175.800 -0.311 0.000 1.103 468 F CA 1.503 59.114 58.000 -0.648 0.000 1.228 468 F CB -0.364 38.301 39.000 -0.558 0.000 0.984 468 F HN 0.027 nan 8.300 nan 0.000 0.477 469 L N 0.128 121.266 121.223 -0.141 0.000 2.083 469 L HA -0.206 4.132 4.340 -0.003 0.000 0.209 469 L C 2.487 179.229 176.870 -0.212 0.000 1.083 469 L CA 1.859 56.601 54.840 -0.163 0.000 0.752 469 L CB -0.796 41.243 42.059 -0.032 0.000 0.899 469 L HN 0.335 nan 8.230 nan 0.000 0.433 470 Q N 0.646 120.346 119.800 -0.167 0.000 2.082 470 Q HA -0.338 4.001 4.340 -0.003 0.000 0.211 470 Q C 1.859 177.749 176.000 -0.182 0.000 1.002 470 Q CA 2.788 58.506 55.803 -0.142 0.000 0.868 470 Q CB -0.312 28.376 28.738 -0.083 0.000 0.931 470 Q HN 0.666 nan 8.270 nan 0.000 0.414 471 E N -0.247 119.818 120.200 -0.225 0.000 2.113 471 E HA -0.334 4.015 4.350 -0.003 0.000 0.210 471 E C 1.935 178.397 176.600 -0.230 0.000 1.040 471 E CA 1.416 57.696 56.400 -0.202 0.000 0.847 471 E CB -0.464 29.053 29.700 -0.305 0.000 0.755 471 E HN 0.580 nan 8.360 nan 0.000 0.459 472 A N 0.935 123.581 122.820 -0.291 0.000 1.930 472 A HA -0.103 4.215 4.320 -0.003 0.000 0.217 472 A C 2.176 179.570 177.584 -0.316 0.000 1.175 472 A CA 0.930 52.800 52.037 -0.279 0.000 0.627 472 A CB -0.470 18.381 19.000 -0.250 0.000 0.815 472 A HN 0.247 nan 8.150 nan 0.000 0.443 473 L N 0.007 121.066 121.223 -0.274 0.000 2.291 473 L HA -0.091 4.248 4.340 -0.003 0.000 0.214 473 L C 2.757 179.426 176.870 -0.336 0.000 1.120 473 L CA 1.855 56.531 54.840 -0.272 0.000 0.799 473 L CB -0.167 41.783 42.059 -0.182 0.000 0.925 473 L HN 0.652 nan 8.230 nan 0.000 0.446 474 T N -3.812 110.528 114.554 -0.356 0.000 2.852 474 T HA -0.144 4.204 4.350 -0.003 0.000 0.256 474 T C 1.860 176.003 174.700 -0.928 0.000 1.038 474 T CA 0.723 62.517 62.100 -0.510 0.000 1.141 474 T CB -0.347 68.332 68.868 -0.314 0.000 0.869 474 T HN 0.192 nan 8.240 nan 0.000 0.439 475 M N 0.679 119.855 119.600 -0.706 0.000 2.255 475 M HA -0.145 4.334 4.480 -0.003 0.000 0.259 475 M C 2.635 178.546 176.300 -0.648 0.000 1.071 475 M CA 1.539 56.450 55.300 -0.649 0.000 1.074 475 M CB -0.379 32.043 32.600 -0.296 0.000 1.384 475 M HN 0.292 nan 8.290 nan 0.000 0.415 476 R N 0.082 120.199 120.500 -0.637 0.000 2.097 476 R HA -0.213 4.126 4.340 -0.003 0.000 0.236 476 R C 2.004 178.021 176.300 -0.473 0.000 1.135 476 R CA 2.016 57.755 56.100 -0.601 0.000 0.934 476 R CB -0.441 29.506 30.300 -0.588 0.000 0.846 476 R HN 0.500 nan 8.270 nan 0.000 0.431 477 Q N -0.556 118.883 119.800 -0.601 0.000 2.376 477 Q HA -0.140 4.198 4.340 -0.003 0.000 0.211 477 Q C -0.181 175.651 176.000 -0.281 0.000 0.986 477 Q CA 0.838 56.355 55.803 -0.476 0.000 0.886 477 Q CB -0.124 28.262 28.738 -0.587 0.000 0.927 477 Q HN 0.283 nan 8.270 nan 0.000 0.457 478 F N 0.342 120.218 119.950 -0.124 0.000 2.408 478 F HA 0.316 4.841 4.527 -0.002 0.000 0.344 478 F C -0.028 175.792 175.800 0.034 0.000 1.112 478 F CA -1.395 56.620 58.000 0.025 0.000 1.096 478 F CB 1.106 40.048 39.000 -0.097 0.000 1.129 478 F HN -0.172 nan 8.300 nan 0.000 0.486 479 D N 2.498 123.070 120.400 0.286 0.000 2.476 479 D HA 0.230 4.868 4.640 -0.003 0.000 0.251 479 D C -1.430 174.757 176.300 -0.188 0.000 1.291 479 D CA -0.223 53.807 54.000 0.049 0.000 0.939 479 D CB 0.699 41.529 40.800 0.049 0.000 1.221 479 D HN 0.589 nan 8.370 nan 0.000 0.567 480 H N 3.538 122.406 119.070 -0.335 0.000 3.086 480 H HA 0.237 4.791 4.556 -0.003 0.000 0.353 480 H C -2.272 172.870 175.328 -0.310 0.000 1.134 480 H CA -1.369 54.384 56.048 -0.491 0.000 1.248 480 H CB 2.382 31.656 29.762 -0.813 0.000 1.878 480 H HN 0.175 nan 8.280 nan 0.000 0.527 481 P HA -0.100 nan 4.420 nan 0.000 0.222 481 P C 0.368 177.307 177.300 -0.601 0.000 1.142 481 P CA 1.339 64.078 63.100 -0.602 0.000 0.788 481 P CB 0.172 31.398 31.700 -0.792 0.000 0.767 482 H N -2.436 116.698 119.070 0.105 0.000 2.649 482 H HA 0.368 4.922 4.556 -0.003 0.000 0.258 482 H C 0.295 175.685 175.328 0.103 0.000 1.165 482 H CA -0.297 55.820 56.048 0.116 0.000 1.006 482 H CB 0.675 30.502 29.762 0.107 0.000 1.743 482 H HN 0.185 nan 8.280 nan 0.000 0.609 483 I N 1.723 122.396 120.570 0.172 0.000 2.436 483 I HA 0.085 4.253 4.170 -0.003 0.000 0.289 483 I C 0.403 176.596 176.117 0.126 0.000 1.010 483 I CA -1.148 60.244 61.300 0.154 0.000 1.098 483 I CB 3.049 41.111 38.000 0.104 0.000 1.266 483 I HN -0.132 nan 8.210 nan 0.000 0.434 484 V N 6.630 126.631 119.914 0.145 0.000 2.644 484 V HA 0.042 4.160 4.120 -0.003 0.000 0.305 484 V C 0.360 176.512 176.094 0.097 0.000 1.053 484 V CA 0.207 62.568 62.300 0.102 0.000 1.186 484 V CB 0.186 32.061 31.823 0.087 0.000 0.895 484 V HN 0.704 nan 8.190 nan 0.000 0.490 485 K N 4.541 124.974 120.400 0.055 0.000 2.258 485 K HA 0.376 4.694 4.320 -0.003 0.000 0.264 485 K C -0.354 176.265 176.600 0.030 0.000 1.007 485 K CA -0.513 55.800 56.287 0.042 0.000 0.941 485 K CB 1.128 33.650 32.500 0.036 0.000 0.966 485 K HN 0.777 nan 8.250 nan 0.000 0.480 486 L N 3.893 125.116 121.223 -0.001 0.000 2.260 486 L HA 0.193 4.532 4.340 -0.003 0.000 0.289 486 L C 0.501 177.396 176.870 0.041 0.000 1.057 486 L CA 0.375 55.195 54.840 -0.033 0.000 0.811 486 L CB 0.535 42.495 42.059 -0.165 0.000 1.184 486 L HN 0.691 nan 8.230 nan 0.000 0.429 487 I N 3.856 124.449 120.570 0.038 0.000 2.339 487 I HA 0.273 4.441 4.170 -0.003 0.000 0.245 487 I C 1.238 177.408 176.117 0.088 0.000 1.096 487 I CA 1.014 62.348 61.300 0.057 0.000 1.408 487 I CB -0.186 37.807 38.000 -0.012 0.000 1.092 487 I HN 0.804 nan 8.210 nan 0.000 0.423 488 G N -0.390 108.427 108.800 0.028 0.000 2.428 488 G HA2 0.487 4.445 3.960 -0.003 0.000 0.304 488 G HA3 0.487 4.445 3.960 -0.003 0.000 0.304 488 G C -1.721 173.197 174.900 0.029 0.000 1.303 488 G CA -0.015 45.135 45.100 0.083 0.000 0.825 488 G HN 0.031 nan 8.290 nan 0.000 0.484 489 V N -2.068 117.879 119.914 0.055 0.000 2.760 489 V HA 0.794 4.912 4.120 -0.003 0.000 0.309 489 V C -0.555 175.572 176.094 0.056 0.000 1.077 489 V CA -1.012 61.322 62.300 0.056 0.000 0.910 489 V CB 1.578 33.419 31.823 0.031 0.000 1.008 489 V HN 0.760 nan 8.190 nan 0.000 0.424 490 I N 4.299 124.919 120.570 0.082 0.000 2.306 490 I HA 0.320 4.488 4.170 -0.003 0.000 0.288 490 I C 1.383 177.498 176.117 -0.002 0.000 1.036 490 I CA -0.064 61.246 61.300 0.015 0.000 1.221 490 I CB 1.869 39.850 38.000 -0.032 0.000 1.385 490 I HN 0.916 nan 8.210 nan 0.000 0.472 491 T N 0.882 115.428 114.554 -0.012 0.000 3.272 491 T HA 0.252 4.600 4.350 -0.003 0.000 0.250 491 T C 0.423 175.101 174.700 -0.038 0.000 1.082 491 T CA -0.151 61.947 62.100 -0.003 0.000 0.968 491 T CB -0.338 68.530 68.868 0.001 0.000 1.015 491 T HN 0.512 nan 8.240 nan 0.000 0.563 492 E N 1.344 121.490 120.200 -0.090 0.000 2.212 492 E HA 0.339 4.687 4.350 -0.003 0.000 0.268 492 E C -0.888 175.615 176.600 -0.162 0.000 0.902 492 E CA -0.959 55.376 56.400 -0.110 0.000 0.779 492 E CB 1.183 30.815 29.700 -0.113 0.000 1.172 492 E HN 0.396 nan 8.360 nan 0.000 0.409 493 N N 2.976 121.600 118.700 -0.126 0.000 2.454 493 N HA 0.089 4.828 4.740 -0.003 0.000 0.260 493 N C -2.394 173.005 175.510 -0.184 0.000 1.218 493 N CA -0.757 52.214 53.050 -0.130 0.000 0.904 493 N CB 0.067 38.506 38.487 -0.081 0.000 1.065 493 N HN 0.147 nan 8.380 nan 0.000 0.462 494 P HA 0.113 nan 4.420 nan 0.000 0.282 494 P C -0.667 176.484 177.300 -0.249 0.000 1.262 494 P CA -0.476 62.531 63.100 -0.155 0.000 0.773 494 P CB 0.722 32.411 31.700 -0.017 0.000 0.879 495 V N 3.751 123.604 119.914 -0.102 0.000 2.673 495 V HA 0.063 4.181 4.120 -0.003 0.000 0.303 495 V C -0.146 176.148 176.094 0.333 0.000 1.046 495 V CA 0.191 62.504 62.300 0.023 0.000 1.126 495 V CB -0.379 31.509 31.823 0.109 0.000 0.934 495 V HN 0.531 nan 8.190 nan 0.000 0.487 496 W N 4.063 125.448 121.300 0.142 0.000 2.785 496 W HA 0.656 5.314 4.660 -0.003 0.000 0.333 496 W C -0.513 176.097 176.519 0.151 0.000 1.062 496 W CA -1.623 55.826 57.345 0.174 0.000 1.233 496 W CB 1.360 30.864 29.460 0.074 0.000 1.413 496 W HN 0.329 nan 8.180 nan 0.000 0.489 497 I N 5.451 126.235 120.570 0.357 0.000 2.330 497 I HA 0.252 4.421 4.170 -0.003 0.000 0.289 497 I C -0.263 175.899 176.117 0.076 0.000 1.001 497 I CA -0.848 60.519 61.300 0.113 0.000 1.193 497 I CB 0.872 38.824 38.000 -0.080 0.000 1.345 497 I HN -0.004 nan 8.210 nan 0.000 0.461 498 I N 7.840 128.433 120.570 0.038 0.000 2.331 498 I HA 0.458 4.626 4.170 -0.003 0.000 0.292 498 I C 0.141 176.241 176.117 -0.027 0.000 0.998 498 I CA -0.298 60.995 61.300 -0.012 0.000 1.267 498 I CB 1.019 38.968 38.000 -0.085 0.000 1.386 498 I HN 0.651 nan 8.210 nan 0.000 0.476 499 M N 4.331 123.923 119.600 -0.015 0.000 2.716 499 M HA 0.611 5.089 4.480 -0.003 0.000 0.278 499 M C -0.719 175.588 176.300 0.013 0.000 1.281 499 M CA -0.950 54.351 55.300 0.001 0.000 0.814 499 M CB 2.461 35.066 32.600 0.009 0.000 1.719 499 M HN 0.489 nan 8.290 nan 0.000 0.457 500 E N 1.243 121.457 120.200 0.024 0.000 2.354 500 E HA 0.446 4.794 4.350 -0.003 0.000 0.269 500 E C -1.240 175.372 176.600 0.020 0.000 1.036 500 E CA -0.782 55.635 56.400 0.028 0.000 0.876 500 E CB 1.168 30.886 29.700 0.029 0.000 1.009 500 E HN 0.576 nan 8.360 nan 0.000 0.416 501 L N 3.952 125.186 121.223 0.020 0.000 2.281 501 L HA 0.211 4.550 4.340 -0.003 0.000 0.285 501 L C -1.052 175.819 176.870 0.002 0.000 1.074 501 L CA -0.496 54.350 54.840 0.010 0.000 0.817 501 L CB 0.699 42.767 42.059 0.015 0.000 1.168 501 L HN 0.790 nan 8.230 nan 0.000 0.434 502 C N 4.485 123.780 119.300 -0.009 0.000 2.218 502 C HA 0.171 4.629 4.460 -0.003 0.000 0.353 502 C C 1.945 176.918 174.990 -0.028 0.000 1.070 502 C CA -0.347 58.656 59.018 -0.026 0.000 1.497 502 C CB -1.151 26.565 27.740 -0.041 0.000 1.951 502 C HN 0.993 nan 8.230 nan 0.000 0.493 503 T N 2.202 116.745 114.554 -0.018 0.000 2.803 503 T HA -0.103 4.245 4.350 -0.003 0.000 0.269 503 T C 1.503 176.202 174.700 -0.002 0.000 1.052 503 T CA 1.363 63.461 62.100 -0.004 0.000 1.136 503 T CB -0.034 68.839 68.868 0.007 0.000 0.864 503 T HN 0.645 nan 8.240 nan 0.000 0.467 504 L N 0.509 121.715 121.223 -0.028 0.000 2.612 504 L HA 0.265 4.603 4.340 -0.003 0.000 0.230 504 L C 1.568 178.429 176.870 -0.016 0.000 1.140 504 L CA -0.185 54.648 54.840 -0.011 0.000 0.896 504 L CB -1.137 40.882 42.059 -0.066 0.000 1.065 504 L HN 0.433 nan 8.230 nan 0.000 0.447 505 G N 1.491 110.271 108.800 -0.034 0.000 2.593 505 G HA2 -0.262 3.697 3.960 -0.003 0.000 0.237 505 G HA3 -0.262 3.697 3.960 -0.003 0.000 0.237 505 G C -0.272 174.609 174.900 -0.032 0.000 1.312 505 G CA -0.259 44.833 45.100 -0.013 0.000 0.896 505 G HN 0.497 nan 8.290 nan 0.000 0.574 506 E N 0.167 120.369 120.200 0.002 0.000 2.338 506 E HA 0.470 4.819 4.350 -0.003 0.000 0.272 506 E C 1.365 177.983 176.600 0.030 0.000 1.029 506 E CA -0.519 55.880 56.400 -0.002 0.000 0.872 506 E CB 1.384 31.087 29.700 0.005 0.000 1.015 506 E HN 0.587 nan 8.360 nan 0.000 0.417 507 L N 3.505 124.724 121.223 -0.007 0.000 2.042 507 L HA -0.200 4.138 4.340 -0.003 0.000 0.210 507 L C 2.140 179.077 176.870 0.111 0.000 1.076 507 L CA 1.906 56.755 54.840 0.016 0.000 0.749 507 L CB -0.414 41.617 42.059 -0.048 0.000 0.893 507 L HN 0.588 nan 8.230 nan 0.000 0.432 508 R N -1.474 119.078 120.500 0.086 0.000 2.091 508 R HA -0.155 4.183 4.340 -0.003 0.000 0.238 508 R C 2.506 178.861 176.300 0.093 0.000 1.136 508 R CA 1.554 57.711 56.100 0.096 0.000 0.959 508 R CB -0.625 29.730 30.300 0.092 0.000 0.856 508 R HN 0.414 nan 8.270 nan 0.000 0.437 509 S N -0.073 115.682 115.700 0.092 0.000 2.406 509 S HA -0.102 4.367 4.470 -0.003 0.000 0.228 509 S C 1.583 176.238 174.600 0.093 0.000 1.020 509 S CA 0.619 58.865 58.200 0.076 0.000 0.965 509 S CB -0.170 63.071 63.200 0.068 0.000 0.798 509 S HN 0.319 nan 8.310 nan 0.000 0.488 510 F N 2.102 122.045 119.950 -0.011 0.000 2.113 510 F HA 0.063 4.587 4.527 -0.004 0.000 0.297 510 F C 1.759 177.565 175.800 0.009 0.000 1.103 510 F CA 1.454 59.446 58.000 -0.013 0.000 1.248 510 F CB -0.365 38.605 39.000 -0.049 0.000 0.999 510 F HN 0.167 nan 8.300 nan 0.000 0.475 511 L N -0.209 121.066 121.223 0.087 0.000 2.056 511 L HA -0.222 4.116 4.340 -0.003 0.000 0.207 511 L C 2.509 179.352 176.870 -0.046 0.000 1.078 511 L CA 1.420 56.282 54.840 0.038 0.000 0.749 511 L CB -0.922 41.226 42.059 0.149 0.000 0.901 511 L HN 0.212 nan 8.230 nan 0.000 0.433 512 Q N -0.490 119.292 119.800 -0.031 0.000 2.061 512 Q HA -0.201 4.138 4.340 -0.003 0.000 0.204 512 Q C 2.365 178.286 176.000 -0.133 0.000 0.984 512 Q CA 1.652 57.412 55.803 -0.072 0.000 0.846 512 Q CB -0.271 28.452 28.738 -0.026 0.000 0.902 512 Q HN 0.307 nan 8.270 nan 0.000 0.421 513 V N 0.662 120.501 119.914 -0.125 0.000 2.407 513 V HA -0.243 3.875 4.120 -0.003 0.000 0.248 513 V C 1.464 177.451 176.094 -0.179 0.000 1.055 513 V CA 1.816 64.037 62.300 -0.132 0.000 1.049 513 V CB -0.255 31.495 31.823 -0.122 0.000 0.662 513 V HN 0.263 nan 8.190 nan 0.000 0.455 514 R N -0.810 119.533 120.500 -0.261 0.000 2.552 514 R HA 0.170 4.508 4.340 -0.003 0.000 0.314 514 R C 1.824 177.985 176.300 -0.231 0.000 1.041 514 R CA -0.199 55.747 56.100 -0.257 0.000 1.076 514 R CB -0.020 30.032 30.300 -0.414 0.000 1.290 514 R HN 0.361 nan 8.270 nan 0.000 0.563 515 K N 0.446 120.631 120.400 -0.359 0.000 2.071 515 K HA -0.222 4.097 4.320 -0.003 0.000 0.217 515 K C 0.362 176.581 176.600 -0.635 0.000 1.054 515 K CA 1.847 57.707 56.287 -0.712 0.000 0.937 515 K CB -0.011 31.840 32.500 -1.082 0.000 0.719 515 K HN 0.257 nan 8.250 nan 0.000 0.454 516 Y N -0.426 119.765 120.300 -0.182 0.000 2.532 516 Y HA 0.091 4.639 4.550 -0.004 0.000 0.283 516 Y C 1.416 177.273 175.900 -0.071 0.000 1.181 516 Y CA 0.155 58.182 58.100 -0.120 0.000 1.256 516 Y CB 0.462 38.860 38.460 -0.104 0.000 1.112 516 Y HN 0.133 nan 8.280 nan 0.000 0.521 517 S N -2.019 113.701 115.700 0.033 0.000 2.733 517 S HA 0.328 4.796 4.470 -0.003 0.000 0.247 517 S C -0.180 174.435 174.600 0.025 0.000 1.043 517 S CA -0.307 57.909 58.200 0.027 0.000 1.066 517 S CB 0.108 63.310 63.200 0.003 0.000 1.045 517 S HN 0.150 nan 8.310 nan 0.000 0.586 518 L N 3.502 124.744 121.223 0.032 0.000 2.313 518 L HA 0.500 4.838 4.340 -0.003 0.000 0.283 518 L C -0.818 176.094 176.870 0.070 0.000 1.013 518 L CA -0.799 54.081 54.840 0.067 0.000 0.816 518 L CB 1.623 43.748 42.059 0.110 0.000 1.236 518 L HN 0.339 nan 8.230 nan 0.000 0.419 519 D N 1.927 122.350 120.400 0.039 0.000 2.358 519 D HA 0.092 4.730 4.640 -0.003 0.000 0.244 519 D C 1.041 177.335 176.300 -0.010 0.000 1.163 519 D CA -0.724 53.286 54.000 0.018 0.000 0.945 519 D CB 1.209 42.010 40.800 0.002 0.000 1.152 519 D HN 0.214 nan 8.370 nan 0.000 0.451 520 L N 1.459 122.673 121.223 -0.016 0.000 2.043 520 L HA -0.176 4.163 4.340 -0.003 0.000 0.212 520 L C 2.295 179.120 176.870 -0.075 0.000 1.075 520 L CA 2.347 57.160 54.840 -0.044 0.000 0.752 520 L CB -1.162 40.877 42.059 -0.033 0.000 0.891 520 L HN 0.730 nan 8.230 nan 0.000 0.432 521 A N -1.785 120.994 122.820 -0.069 0.000 1.917 521 A HA -0.242 4.076 4.320 -0.003 0.000 0.219 521 A C 2.390 179.882 177.584 -0.155 0.000 1.182 521 A CA 2.244 54.227 52.037 -0.089 0.000 0.633 521 A CB -0.902 18.059 19.000 -0.064 0.000 0.819 521 A HN 0.545 nan 8.150 nan 0.000 0.448 522 S N -0.065 115.522 115.700 -0.189 0.000 2.368 522 S HA -0.059 4.409 4.470 -0.003 0.000 0.224 522 S C 1.828 176.014 174.600 -0.690 0.000 1.029 522 S CA 1.348 59.309 58.200 -0.398 0.000 0.988 522 S CB -0.484 62.569 63.200 -0.246 0.000 0.838 522 S HN 0.505 nan 8.310 nan 0.000 0.462 523 L N 1.562 122.583 121.223 -0.338 0.000 2.012 523 L HA -0.120 4.218 4.340 -0.003 0.000 0.210 523 L C 2.232 179.014 176.870 -0.147 0.000 1.073 523 L CA 0.999 55.724 54.840 -0.190 0.000 0.748 523 L CB -0.732 41.261 42.059 -0.109 0.000 0.891 523 L HN 0.309 nan 8.230 nan 0.000 0.431 524 I N -0.426 120.068 120.570 -0.126 0.000 2.361 524 I HA -0.259 3.909 4.170 -0.003 0.000 0.251 524 I C 2.553 178.656 176.117 -0.022 0.000 1.133 524 I CA 1.218 62.487 61.300 -0.052 0.000 1.413 524 I CB -1.032 36.938 38.000 -0.049 0.000 1.073 524 I HN 0.290 nan 8.210 nan 0.000 0.424 525 L N 0.916 122.057 121.223 -0.136 0.000 2.017 525 L HA -0.212 4.126 4.340 -0.003 0.000 0.208 525 L C 2.615 179.514 176.870 0.049 0.000 1.073 525 L CA 1.931 56.730 54.840 -0.069 0.000 0.745 525 L CB -0.899 41.050 42.059 -0.184 0.000 0.894 525 L HN 0.042 nan 8.230 nan 0.000 0.432 526 Y N 0.215 120.551 120.300 0.060 0.000 2.097 526 Y HA -0.171 4.378 4.550 -0.000 0.000 0.282 526 Y C 2.690 178.623 175.900 0.056 0.000 1.152 526 Y CA 0.904 59.019 58.100 0.024 0.000 1.136 526 Y CB -1.795 36.681 38.460 0.026 0.000 0.975 526 Y HN 0.292 nan 8.280 nan 0.000 0.498 527 A N -0.114 122.853 122.820 0.245 0.000 1.884 527 A HA -0.335 3.983 4.320 -0.003 0.000 0.219 527 A C 2.208 179.998 177.584 0.345 0.000 1.197 527 A CA 2.232 54.425 52.037 0.261 0.000 0.637 527 A CB -1.656 17.432 19.000 0.147 0.000 0.827 527 A HN 0.583 nan 8.150 nan 0.000 0.450 528 Y N 0.608 120.989 120.300 0.134 0.000 2.097 528 Y HA -0.277 4.273 4.550 0.001 0.000 0.282 528 Y C 2.550 178.462 175.900 0.019 0.000 1.152 528 Y CA 2.356 60.508 58.100 0.087 0.000 1.136 528 Y CB -0.688 37.795 38.460 0.037 0.000 0.975 528 Y HN 0.491 nan 8.280 nan 0.000 0.498 529 Q N -0.223 119.441 119.800 -0.227 0.000 2.045 529 Q HA -0.237 4.102 4.340 -0.003 0.000 0.206 529 Q C 2.299 178.060 176.000 -0.398 0.000 0.991 529 Q CA 1.786 57.237 55.803 -0.586 0.000 0.851 529 Q CB -0.460 27.777 28.738 -0.834 0.000 0.911 529 Q HN 0.446 nan 8.270 nan 0.000 0.418 530 L N 0.965 122.098 121.223 -0.149 0.000 2.089 530 L HA -0.230 4.108 4.340 -0.003 0.000 0.213 530 L C 2.531 179.249 176.870 -0.254 0.000 1.079 530 L CA 2.308 57.117 54.840 -0.052 0.000 0.758 530 L CB -1.088 41.139 42.059 0.280 0.000 0.891 530 L HN 0.386 nan 8.230 nan 0.000 0.433 531 S N -2.161 113.372 115.700 -0.278 0.000 2.446 531 S HA -0.116 4.353 4.470 -0.003 0.000 0.225 531 S C 1.910 176.283 174.600 -0.378 0.000 1.016 531 S CA 0.990 58.913 58.200 -0.461 0.000 0.943 531 S CB -0.521 62.557 63.200 -0.203 0.000 0.786 531 S HN 0.590 nan 8.310 nan 0.000 0.508 532 T N 0.657 114.995 114.554 -0.359 0.000 2.777 532 T HA 0.103 4.451 4.350 -0.003 0.000 0.266 532 T C 2.044 176.605 174.700 -0.232 0.000 1.040 532 T CA 1.111 63.096 62.100 -0.193 0.000 1.141 532 T CB -1.014 67.804 68.868 -0.083 0.000 0.868 532 T HN 0.526 nan 8.240 nan 0.000 0.444 533 A N 2.136 124.770 122.820 -0.310 0.000 1.859 533 A HA 0.045 4.363 4.320 -0.003 0.000 0.217 533 A C 2.500 179.794 177.584 -0.483 0.000 1.198 533 A CA 1.819 53.546 52.037 -0.516 0.000 0.629 533 A CB -1.128 17.727 19.000 -0.242 0.000 0.830 533 A HN 0.543 nan 8.150 nan 0.000 0.446 534 L N -0.954 119.906 121.223 -0.604 0.000 2.093 534 L HA -0.161 4.177 4.340 -0.003 0.000 0.208 534 L C 3.073 179.446 176.870 -0.829 0.000 1.085 534 L CA 0.910 55.187 54.840 -0.938 0.000 0.755 534 L CB -0.532 40.474 42.059 -1.756 0.000 0.904 534 L HN 0.464 nan 8.230 nan 0.000 0.435 535 A N -0.511 121.993 122.820 -0.528 0.000 1.902 535 A HA -0.289 4.029 4.320 -0.003 0.000 0.217 535 A C 2.206 179.719 177.584 -0.117 0.000 1.181 535 A CA 1.510 53.445 52.037 -0.171 0.000 0.623 535 A CB -0.949 18.026 19.000 -0.041 0.000 0.818 535 A HN 0.482 nan 8.150 nan 0.000 0.443 536 Y N 0.391 120.517 120.300 -0.289 0.000 2.114 536 Y HA -0.260 4.288 4.550 -0.003 0.000 0.282 536 Y C 2.009 177.766 175.900 -0.238 0.000 1.165 536 Y CA 2.133 60.077 58.100 -0.260 0.000 1.148 536 Y CB -0.259 37.899 38.460 -0.503 0.000 0.972 536 Y HN 0.235 nan 8.280 nan 0.000 0.504 537 L N 0.418 121.399 121.223 -0.402 0.000 2.093 537 L HA -0.213 4.125 4.340 -0.003 0.000 0.208 537 L C 2.605 179.364 176.870 -0.186 0.000 1.085 537 L CA 1.893 56.494 54.840 -0.398 0.000 0.755 537 L CB -0.667 41.244 42.059 -0.246 0.000 0.904 537 L HN 0.442 nan 8.230 nan 0.000 0.435 538 E N 0.009 120.138 120.200 -0.119 0.000 2.110 538 E HA -0.237 4.111 4.350 -0.003 0.000 0.193 538 E C 2.064 178.645 176.600 -0.031 0.000 0.988 538 E CA 1.446 57.845 56.400 -0.002 0.000 0.804 538 E CB -0.403 29.363 29.700 0.111 0.000 0.745 538 E HN 0.431 nan 8.360 nan 0.000 0.458 539 S N 0.556 116.205 115.700 -0.085 0.000 2.493 539 S HA -0.105 4.363 4.470 -0.003 0.000 0.243 539 S C 1.467 176.004 174.600 -0.105 0.000 0.991 539 S CA 0.823 58.976 58.200 -0.079 0.000 0.957 539 S CB -0.179 62.975 63.200 -0.077 0.000 0.756 539 S HN 0.259 nan 8.310 nan 0.000 0.521 540 K N 0.329 120.642 120.400 -0.145 0.000 2.455 540 K HA 0.322 4.641 4.320 -0.003 0.000 0.206 540 K C 0.214 176.835 176.600 0.035 0.000 1.027 540 K CA -0.367 55.872 56.287 -0.081 0.000 1.113 540 K CB 0.183 32.595 32.500 -0.147 0.000 0.850 540 K HN 0.237 nan 8.250 nan 0.000 0.503 541 R N 0.264 120.783 120.500 0.031 0.000 4.000 541 R HA -0.204 4.135 4.340 -0.003 0.000 0.348 541 R C -0.442 175.920 176.300 0.104 0.000 1.204 541 R CA 0.623 56.759 56.100 0.060 0.000 0.987 541 R CB -1.582 28.747 30.300 0.048 0.000 1.446 541 R HN 0.198 nan 8.270 nan 0.000 0.555 542 F N 0.644 120.584 119.950 -0.015 0.000 2.411 542 F HA 0.381 4.906 4.527 -0.003 0.000 0.350 542 F C 0.188 176.011 175.800 0.039 0.000 1.114 542 F CA -0.699 57.313 58.000 0.021 0.000 1.135 542 F CB 0.975 39.992 39.000 0.029 0.000 1.120 542 F HN -0.241 nan 8.300 nan 0.000 0.495 543 V N 7.536 127.096 119.914 -0.591 0.000 2.383 543 V HA 0.086 4.205 4.120 -0.003 0.000 0.275 543 V C 0.800 176.582 176.094 -0.519 0.000 1.036 543 V CA -0.276 61.826 62.300 -0.331 0.000 0.889 543 V CB 0.994 32.722 31.823 -0.159 0.000 0.985 543 V HN 0.971 nan 8.190 nan 0.000 0.459 544 H N 4.455 123.473 119.070 -0.086 0.000 2.333 544 H HA 0.000 4.555 4.556 -0.002 0.000 0.302 544 H C 1.617 176.945 175.328 0.001 0.000 1.075 544 H CA 2.194 58.315 56.048 0.120 0.000 1.348 544 H CB 0.151 30.037 29.762 0.207 0.000 1.393 544 H HN 0.697 nan 8.280 nan 0.000 0.509 545 R N -1.591 119.002 120.500 0.154 0.000 3.728 545 R HA -0.162 4.177 4.340 -0.003 0.000 0.478 545 R C -0.750 175.632 176.300 0.136 0.000 0.932 545 R CA 1.028 57.152 56.100 0.039 0.000 1.317 545 R CB -1.616 28.477 30.300 -0.346 0.000 1.987 545 R HN 0.403 nan 8.270 nan 0.000 0.509 546 D N 0.100 120.708 120.400 0.346 0.000 3.602 546 D HA 0.204 4.842 4.640 -0.003 0.000 0.275 546 D C -0.982 175.493 176.300 0.292 0.000 1.348 546 D CA -0.313 53.844 54.000 0.261 0.000 0.768 546 D CB 0.150 40.992 40.800 0.071 0.000 1.373 546 D HN 0.050 nan 8.370 nan 0.000 0.683 547 I N 1.595 122.303 120.570 0.229 0.000 2.452 547 I HA 0.543 4.712 4.170 -0.003 0.000 0.287 547 I C 0.599 176.803 176.117 0.145 0.000 1.079 547 I CA 0.354 61.685 61.300 0.053 0.000 1.387 547 I CB 1.194 39.288 38.000 0.157 0.000 1.404 547 I HN 0.260 nan 8.210 nan 0.000 0.522 548 A N 4.566 127.419 122.820 0.055 0.000 2.583 548 A HA 0.722 5.040 4.320 -0.003 0.000 0.292 548 A C 0.488 178.101 177.584 0.049 0.000 1.045 548 A CA -0.133 51.944 52.037 0.066 0.000 0.672 548 A CB 0.302 19.107 19.000 -0.324 0.000 1.283 548 A HN 0.703 nan 8.150 nan 0.000 0.419 549 A N 1.101 124.000 122.820 0.131 0.000 1.917 549 A HA -0.191 4.127 4.320 -0.003 0.000 0.219 549 A C 1.977 179.574 177.584 0.021 0.000 1.182 549 A CA 2.278 54.368 52.037 0.087 0.000 0.633 549 A CB -0.695 18.387 19.000 0.137 0.000 0.819 549 A HN 1.323 nan 8.150 nan 0.000 0.448 550 R N -0.797 119.697 120.500 -0.010 0.000 2.249 550 R HA -0.088 4.250 4.340 -0.003 0.000 0.230 550 R C 0.311 176.574 176.300 -0.062 0.000 1.121 550 R CA 1.683 57.755 56.100 -0.046 0.000 0.997 550 R CB -0.494 29.750 30.300 -0.093 0.000 0.867 550 R HN 0.368 nan 8.270 nan 0.000 0.465 551 N N 0.588 119.247 118.700 -0.068 0.000 2.251 551 N HA 0.128 4.866 4.740 -0.003 0.000 0.217 551 N C -1.081 174.386 175.510 -0.071 0.000 1.124 551 N CA 0.057 53.068 53.050 -0.066 0.000 0.843 551 N CB 1.274 39.736 38.487 -0.043 0.000 1.024 551 N HN -0.023 nan 8.380 nan 0.000 0.501 552 V N 1.837 121.717 119.914 -0.057 0.000 2.417 552 V HA 0.438 4.557 4.120 -0.003 0.000 0.291 552 V C 0.088 176.136 176.094 -0.078 0.000 1.024 552 V CA -0.731 61.531 62.300 -0.064 0.000 0.861 552 V CB 1.894 33.686 31.823 -0.051 0.000 0.985 552 V HN -0.022 nan 8.190 nan 0.000 0.436 553 L N 4.715 125.888 121.223 -0.082 0.000 2.334 553 L HA 0.686 5.024 4.340 -0.003 0.000 0.272 553 L C -0.498 176.276 176.870 -0.160 0.000 1.020 553 L CA -0.964 53.817 54.840 -0.098 0.000 0.812 553 L CB 2.014 44.037 42.059 -0.061 0.000 1.264 553 L HN 0.343 nan 8.230 nan 0.000 0.439 554 V N 0.576 120.354 119.914 -0.228 0.000 2.350 554 V HA 0.181 4.299 4.120 -0.003 0.000 0.276 554 V C 0.658 176.612 176.094 -0.233 0.000 1.028 554 V CA -0.112 61.971 62.300 -0.362 0.000 0.860 554 V CB 1.175 32.550 31.823 -0.746 0.000 0.990 554 V HN 0.948 nan 8.190 nan 0.000 0.453 555 S N 3.224 118.828 115.700 -0.160 0.000 2.404 555 S HA 0.113 4.581 4.470 -0.003 0.000 0.223 555 S C 0.919 175.477 174.600 -0.071 0.000 1.040 555 S CA 1.050 59.202 58.200 -0.081 0.000 0.957 555 S CB 0.258 63.438 63.200 -0.034 0.000 0.826 555 S HN 0.760 nan 8.310 nan 0.000 0.491 556 S N -1.217 114.433 115.700 -0.083 0.000 2.705 556 S HA 0.443 4.912 4.470 -0.003 0.000 0.280 556 S C 0.221 174.797 174.600 -0.040 0.000 1.174 556 S CA -0.558 57.622 58.200 -0.034 0.000 0.823 556 S CB 0.625 63.838 63.200 0.021 0.000 1.162 556 S HN 0.481 nan 8.310 nan 0.000 0.487 557 N N 1.006 119.752 118.700 0.076 0.000 2.061 557 N HA -0.160 4.578 4.740 -0.003 0.000 0.193 557 N C 0.331 175.999 175.510 0.263 0.000 1.030 557 N CA 1.753 54.925 53.050 0.203 0.000 0.856 557 N CB -0.103 38.508 38.487 0.208 0.000 1.023 557 N HN 0.663 nan 8.380 nan 0.000 0.424 558 D N -0.614 119.901 120.400 0.191 0.000 2.491 558 D HA 0.113 4.751 4.640 -0.003 0.000 0.228 558 D C -0.864 175.570 176.300 0.224 0.000 1.183 558 D CA -0.300 53.823 54.000 0.205 0.000 0.827 558 D CB -0.348 40.528 40.800 0.127 0.000 0.989 558 D HN 0.072 nan 8.370 nan 0.000 0.494 559 C N 1.227 120.648 119.300 0.203 0.000 2.968 559 C HA 0.488 4.947 4.460 -0.003 0.000 0.389 559 C C -0.656 174.362 174.990 0.048 0.000 1.068 559 C CA -0.644 58.481 59.018 0.179 0.000 1.272 559 C CB 0.022 27.842 27.740 0.133 0.000 1.711 559 C HN 0.266 nan 8.230 nan 0.000 0.501 560 V N 3.382 123.331 119.914 0.058 0.000 2.850 560 V HA 0.795 4.913 4.120 -0.003 0.000 0.315 560 V C -0.582 175.574 176.094 0.103 0.000 1.064 560 V CA -0.562 61.702 62.300 -0.060 0.000 0.979 560 V CB 1.808 33.504 31.823 -0.212 0.000 1.039 560 V HN 0.827 nan 8.190 nan 0.000 0.452 561 K N 2.361 122.781 120.400 0.032 0.000 2.464 561 K HA 0.586 4.904 4.320 -0.003 0.000 0.253 561 K C -1.423 175.192 176.600 0.026 0.000 0.933 561 K CA -0.653 55.682 56.287 0.080 0.000 0.801 561 K CB 2.631 35.169 32.500 0.064 0.000 1.271 561 K HN 0.740 nan 8.250 nan 0.000 0.430 562 L N 1.999 123.249 121.223 0.046 0.000 2.305 562 L HA 0.523 4.861 4.340 -0.003 0.000 0.281 562 L C 0.081 176.956 176.870 0.009 0.000 1.085 562 L CA 0.034 54.867 54.840 -0.012 0.000 0.813 562 L CB 1.003 43.042 42.059 -0.033 0.000 1.157 562 L HN 0.851 nan 8.230 nan 0.000 0.436 563 G N 2.018 110.750 108.800 -0.114 0.000 2.600 563 G HA2 0.598 4.557 3.960 -0.003 0.000 0.303 563 G HA3 0.598 4.557 3.960 -0.003 0.000 0.303 563 G C -1.502 173.153 174.900 -0.409 0.000 1.253 563 G CA -0.039 44.972 45.100 -0.148 0.000 0.974 563 G HN 0.638 nan 8.290 nan 0.000 0.483 564 D N -1.823 118.389 120.400 -0.312 0.000 5.029 564 D HA -0.055 4.584 4.640 -0.003 0.000 0.368 564 D C -1.689 174.658 176.300 0.080 0.000 1.779 564 D CA -0.300 53.500 54.000 -0.333 0.000 1.041 564 D CB -0.518 39.785 40.800 -0.829 0.000 1.401 564 D HN 0.209 nan 8.370 nan 0.000 0.622 565 F N 1.143 121.086 119.950 -0.012 0.000 2.430 565 F HA 0.680 5.205 4.527 -0.003 0.000 0.362 565 F C 0.828 176.645 175.800 0.028 0.000 1.103 565 F CA -0.117 57.887 58.000 0.008 0.000 1.045 565 F CB 1.887 40.911 39.000 0.040 0.000 1.276 565 F HN 0.344 nan 8.300 nan 0.000 0.444 566 G N 2.639 111.504 108.800 0.108 0.000 2.563 566 G HA2 0.747 4.705 3.960 -0.003 0.000 0.302 566 G HA3 0.747 4.705 3.960 -0.003 0.000 0.302 566 G C -1.761 173.186 174.900 0.077 0.000 1.301 566 G CA -0.589 44.587 45.100 0.127 0.000 0.965 566 G HN 0.262 nan 8.290 nan 0.000 0.480 585 P HA 0.215 nan 4.420 nan 0.000 0.219 585 P C 0.987 178.527 177.300 0.399 0.000 1.832 585 P CA -0.385 62.855 63.100 0.232 0.000 1.014 585 P CB 0.273 32.008 31.700 0.058 0.000 1.939 586 I N 1.266 122.007 120.570 0.286 0.000 2.194 586 I HA -0.242 3.927 4.170 -0.003 0.000 0.246 586 I C 1.845 178.086 176.117 0.207 0.000 1.093 586 I CA 1.551 62.959 61.300 0.181 0.000 1.355 586 I CB -0.737 37.310 38.000 0.079 0.000 1.046 586 I HN 0.229 nan 8.210 nan 0.000 0.413 587 K N -0.976 119.587 120.400 0.271 0.000 2.442 587 K HA -0.168 4.151 4.320 -0.003 0.000 0.198 587 K C 1.851 178.423 176.600 -0.047 0.000 1.044 587 K CA 0.867 57.179 56.287 0.042 0.000 0.948 587 K CB -0.002 32.359 32.500 -0.231 0.000 0.762 587 K HN 0.450 nan 8.250 nan 0.000 0.472 588 W N -0.027 121.393 121.300 0.200 0.000 2.915 588 W HA 0.233 4.891 4.660 -0.003 0.000 0.276 588 W C 0.290 177.013 176.519 0.339 0.000 1.215 588 W CA -0.406 57.096 57.345 0.261 0.000 1.514 588 W CB 0.256 29.849 29.460 0.221 0.000 1.017 588 W HN -0.003 nan 8.180 nan 0.000 0.598 589 M N 0.692 120.520 119.600 0.380 0.000 2.235 589 M HA 0.361 4.839 4.480 -0.003 0.000 0.351 589 M C 0.638 176.717 176.300 -0.368 0.000 1.178 589 M CA -0.209 55.170 55.300 0.131 0.000 1.143 589 M CB 1.099 33.745 32.600 0.076 0.000 1.530 589 M HN -0.260 nan 8.290 nan 0.000 0.461 590 A N 4.103 126.474 122.820 -0.748 0.000 2.483 590 A HA 0.220 4.538 4.320 -0.003 0.000 0.238 590 A C -1.807 175.176 177.584 -1.003 0.000 1.070 590 A CA -1.097 50.026 52.037 -1.524 0.000 0.770 590 A CB -0.521 18.011 19.000 -0.780 0.000 1.008 590 A HN 0.649 nan 8.150 nan 0.000 0.497 591 P HA -0.255 nan 4.420 nan 0.000 0.215 591 P C 1.463 178.424 177.300 -0.566 0.000 1.163 591 P CA 1.818 64.466 63.100 -0.752 0.000 0.894 591 P CB 0.017 31.111 31.700 -1.009 0.000 0.791 592 E N -0.229 119.655 120.200 -0.526 0.000 2.209 592 E HA -0.153 4.195 4.350 -0.003 0.000 0.196 592 E C 1.582 177.975 176.600 -0.346 0.000 0.993 592 E CA 1.637 57.865 56.400 -0.287 0.000 0.819 592 E CB -1.230 28.369 29.700 -0.168 0.000 0.745 592 E HN 0.185 nan 8.360 nan 0.000 0.477 593 S N 0.758 116.163 115.700 -0.491 0.000 2.406 593 S HA 0.045 4.514 4.470 -0.003 0.000 0.228 593 S C 2.079 176.422 174.600 -0.429 0.000 1.020 593 S CA 0.874 58.679 58.200 -0.658 0.000 0.965 593 S CB -0.154 62.626 63.200 -0.701 0.000 0.798 593 S HN 0.257 nan 8.310 nan 0.000 0.488 594 I N 1.915 122.272 120.570 -0.357 0.000 2.235 594 I HA -0.117 4.051 4.170 -0.003 0.000 0.241 594 I C 2.159 178.081 176.117 -0.325 0.000 1.085 594 I CA 0.757 61.894 61.300 -0.272 0.000 1.378 594 I CB -0.340 37.510 38.000 -0.250 0.000 1.076 594 I HN 0.221 nan 8.210 nan 0.000 0.415 595 N N 1.019 119.437 118.700 -0.470 0.000 2.062 595 N HA -0.112 4.627 4.740 -0.003 0.000 0.191 595 N C 1.077 176.074 175.510 -0.855 0.000 1.042 595 N CA 1.696 54.264 53.050 -0.803 0.000 0.845 595 N CB -0.157 37.605 38.487 -1.209 0.000 1.024 595 N HN 0.283 nan 8.380 nan 0.000 0.424 596 F N -0.311 119.548 119.950 -0.152 0.000 2.775 596 F HA 0.443 4.968 4.527 -0.003 0.000 0.313 596 F C 0.335 176.047 175.800 -0.148 0.000 1.121 596 F CA -0.526 57.401 58.000 -0.122 0.000 1.206 596 F CB 0.161 39.098 39.000 -0.105 0.000 1.052 596 F HN -0.248 nan 8.300 nan 0.000 0.524 597 R N 0.240 120.666 120.500 -0.124 0.000 3.741 597 R HA -0.182 4.157 4.340 -0.003 0.000 0.292 597 R C -0.447 175.719 176.300 -0.224 0.000 1.176 597 R CA 0.257 56.252 56.100 -0.175 0.000 0.794 597 R CB -1.353 28.974 30.300 0.046 0.000 1.213 597 R HN 0.050 nan 8.270 nan 0.000 0.494 598 R N 0.606 120.937 120.500 -0.282 0.000 2.254 598 R HA 0.321 4.659 4.340 -0.003 0.000 0.318 598 R C -0.369 175.694 176.300 -0.395 0.000 1.031 598 R CA -0.218 55.773 56.100 -0.181 0.000 0.905 598 R CB 0.231 30.486 30.300 -0.075 0.000 1.050 598 R HN -0.014 nan 8.270 nan 0.000 0.456 599 F N 0.986 120.936 119.950 0.001 0.000 2.449 599 F HA 0.397 4.922 4.527 -0.003 0.000 0.342 599 F C 0.922 176.723 175.800 0.003 0.000 1.127 599 F CA -0.435 57.567 58.000 0.003 0.000 0.975 599 F CB 1.946 40.944 39.000 -0.004 0.000 1.146 599 F HN 0.449 nan 8.300 nan 0.000 0.444 600 T N -1.868 112.784 114.554 0.163 0.000 2.804 600 T HA 0.301 4.649 4.350 -0.003 0.000 0.290 600 T C 0.844 175.629 174.700 0.141 0.000 1.099 600 T CA -0.578 61.589 62.100 0.112 0.000 1.011 600 T CB 1.473 70.379 68.868 0.063 0.000 1.291 600 T HN 0.247 nan 8.240 nan 0.000 0.523 601 S N -0.086 115.688 115.700 0.125 0.000 2.374 601 S HA -0.107 4.361 4.470 -0.003 0.000 0.227 601 S C 2.268 176.948 174.600 0.133 0.000 1.037 601 S CA 1.748 60.051 58.200 0.172 0.000 1.024 601 S CB -1.036 62.247 63.200 0.140 0.000 0.861 601 S HN 0.880 nan 8.310 nan 0.000 0.456 602 A N 0.903 123.769 122.820 0.078 0.000 1.968 602 A HA -0.025 4.293 4.320 -0.003 0.000 0.217 602 A C 2.287 179.942 177.584 0.119 0.000 1.169 602 A CA 1.695 53.763 52.037 0.051 0.000 0.638 602 A CB -0.724 18.298 19.000 0.038 0.000 0.812 602 A HN 0.643 nan 8.150 nan 0.000 0.446 603 S N 0.180 115.956 115.700 0.128 0.000 2.383 603 S HA -0.176 4.293 4.470 -0.003 0.000 0.227 603 S C 1.477 176.260 174.600 0.304 0.000 1.026 603 S CA 1.355 59.653 58.200 0.163 0.000 0.981 603 S CB -0.488 62.752 63.200 0.067 0.000 0.818 603 S HN 0.438 nan 8.310 nan 0.000 0.472 604 D N 1.768 122.354 120.400 0.309 0.000 2.116 604 D HA -0.078 4.561 4.640 -0.003 0.000 0.193 604 D C 2.110 178.677 176.300 0.445 0.000 0.998 604 D CA 1.333 55.585 54.000 0.419 0.000 0.836 604 D CB -0.696 40.398 40.800 0.489 0.000 0.951 604 D HN 0.319 nan 8.370 nan 0.000 0.449 605 V N 0.874 120.878 119.914 0.149 0.000 2.332 605 V HA -0.231 3.887 4.120 -0.003 0.000 0.248 605 V C 2.193 178.408 176.094 0.203 0.000 1.055 605 V CA 1.520 63.755 62.300 -0.108 0.000 1.038 605 V CB -0.561 31.029 31.823 -0.388 0.000 0.651 605 V HN 0.410 nan 8.190 nan 0.000 0.450 606 W N 0.609 121.983 121.300 0.124 0.000 2.317 606 W HA -0.244 4.415 4.660 -0.002 0.000 0.318 606 W C 2.378 179.113 176.519 0.360 0.000 1.227 606 W CA 2.394 59.885 57.345 0.243 0.000 1.269 606 W CB -0.432 29.156 29.460 0.214 0.000 1.155 606 W HN 0.268 nan 8.180 nan 0.000 0.484 607 M N -0.928 119.085 119.600 0.689 0.000 2.175 607 M HA -0.184 4.294 4.480 -0.003 0.000 0.264 607 M C 2.271 178.878 176.300 0.511 0.000 1.063 607 M CA 1.783 57.463 55.300 0.633 0.000 1.119 607 M CB -1.185 31.752 32.600 0.561 0.000 1.377 607 M HN -0.097 nan 8.290 nan 0.000 0.415 608 F N 1.275 121.425 119.950 0.333 0.000 2.192 608 F HA -0.180 4.345 4.527 -0.004 0.000 0.301 608 F C 2.125 178.030 175.800 0.174 0.000 1.079 608 F CA 1.586 59.747 58.000 0.267 0.000 1.303 608 F CB -0.303 38.913 39.000 0.359 0.000 1.024 608 F HN 0.098 nan 8.300 nan 0.000 0.494 609 G N -0.177 108.612 108.800 -0.019 0.000 2.414 609 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.215 609 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.215 609 G C 1.659 176.626 174.900 0.112 0.000 1.188 609 G CA 1.079 45.994 45.100 -0.308 0.000 0.783 609 G HN 0.300 nan 8.290 nan 0.000 0.537 610 V N 0.361 120.544 119.914 0.449 0.000 2.324 610 V HA -0.271 3.848 4.120 -0.003 0.000 0.250 610 V C 2.956 179.245 176.094 0.325 0.000 1.060 610 V CA 1.799 64.316 62.300 0.361 0.000 1.042 610 V CB -0.923 31.002 31.823 0.169 0.000 0.650 610 V HN 0.585 nan 8.190 nan 0.000 0.450 611 C N -0.239 119.205 119.300 0.239 0.000 2.436 611 C HA -0.199 4.259 4.460 -0.003 0.000 0.277 611 C C 2.861 177.858 174.990 0.012 0.000 1.241 611 C CA 1.655 60.773 59.018 0.166 0.000 1.721 611 C CB -0.849 26.971 27.740 0.134 0.000 2.043 611 C HN 0.572 nan 8.230 nan 0.000 0.472 612 M N -1.057 118.395 119.600 -0.248 0.000 2.106 612 M HA -0.219 4.259 4.480 -0.003 0.000 0.259 612 M C 2.038 178.337 176.300 -0.002 0.000 1.068 612 M CA 2.450 57.623 55.300 -0.212 0.000 1.100 612 M CB -0.623 31.759 32.600 -0.363 0.000 1.351 612 M HN 0.731 nan 8.290 nan 0.000 0.404 613 W N 1.448 122.721 121.300 -0.044 0.000 2.355 613 W HA -0.196 4.463 4.660 -0.002 0.000 0.309 613 W C 2.102 178.616 176.519 -0.010 0.000 1.206 613 W CA 1.827 59.189 57.345 0.029 0.000 1.284 613 W CB -0.135 29.407 29.460 0.138 0.000 1.145 613 W HN 0.195 nan 8.180 nan 0.000 0.502 614 E N 0.025 120.411 120.200 0.309 0.000 2.085 614 E HA -0.266 4.082 4.350 -0.003 0.000 0.194 614 E C 2.072 178.659 176.600 -0.020 0.000 0.994 614 E CA 1.970 58.475 56.400 0.175 0.000 0.801 614 E CB -0.493 29.392 29.700 0.308 0.000 0.743 614 E HN 0.359 nan 8.360 nan 0.000 0.453 615 I N 0.881 121.447 120.570 -0.007 0.000 2.099 615 I HA -0.289 3.880 4.170 -0.003 0.000 0.239 615 I C 2.229 178.219 176.117 -0.211 0.000 1.066 615 I CA 0.831 62.107 61.300 -0.040 0.000 1.324 615 I CB -0.231 37.785 38.000 0.027 0.000 1.037 615 I HN 0.175 nan 8.210 nan 0.000 0.401 616 L N 0.061 121.128 121.223 -0.260 0.000 2.265 616 L HA -0.152 4.187 4.340 -0.003 0.000 0.215 616 L C 2.094 178.624 176.870 -0.567 0.000 1.117 616 L CA 1.539 56.146 54.840 -0.388 0.000 0.782 616 L CB -0.721 41.170 42.059 -0.280 0.000 0.914 616 L HN 0.400 nan 8.230 nan 0.000 0.441 617 M N -1.028 118.212 119.600 -0.600 0.000 2.494 617 M HA 0.081 4.560 4.480 -0.003 0.000 0.232 617 M C -0.103 176.071 176.300 -0.209 0.000 1.137 617 M CA 0.026 55.002 55.300 -0.541 0.000 1.012 617 M CB -0.732 31.309 32.600 -0.931 0.000 1.567 617 M HN 0.270 nan 8.290 nan 0.000 0.486 618 H N -0.005 118.958 119.070 -0.178 0.000 2.631 618 H HA -0.135 4.419 4.556 -0.003 0.000 0.322 618 H C 1.037 176.322 175.328 -0.072 0.000 1.035 618 H CA 0.499 56.483 56.048 -0.106 0.000 1.070 618 H CB -2.131 27.540 29.762 -0.151 0.000 1.622 618 H HN 0.680 nan 8.280 nan 0.000 0.373 619 G N 0.868 109.698 108.800 0.050 0.000 2.395 619 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.292 619 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.292 619 G C 0.182 175.134 174.900 0.088 0.000 0.953 619 G CA 0.424 45.576 45.100 0.087 0.000 1.207 619 G HN 0.547 nan 8.290 nan 0.000 0.503 620 V N 1.065 121.020 119.914 0.069 0.000 2.495 620 V HA 0.364 4.483 4.120 -0.003 0.000 0.298 620 V C 0.709 176.941 176.094 0.230 0.000 1.031 620 V CA -1.054 61.306 62.300 0.100 0.000 0.871 620 V CB 1.859 33.697 31.823 0.024 0.000 0.988 620 V HN 0.472 nan 8.190 nan 0.000 0.432 621 K N 5.836 126.376 120.400 0.233 0.000 2.382 621 K HA 0.253 4.572 4.320 -0.003 0.000 0.275 621 K C -2.332 174.328 176.600 0.100 0.000 1.009 621 K CA -1.207 55.219 56.287 0.232 0.000 0.970 621 K CB 0.538 33.176 32.500 0.230 0.000 0.934 621 K HN 0.434 nan 8.250 nan 0.000 0.479 622 P HA -0.049 nan 4.420 nan 0.000 0.268 622 P C -0.554 176.461 177.300 -0.475 0.000 1.204 622 P CA 0.214 62.857 63.100 -0.762 0.000 0.768 622 P CB 0.098 31.120 31.700 -1.129 0.000 0.842 623 F N -1.593 118.159 119.950 -0.330 0.000 3.071 623 F HA -0.215 4.311 4.527 -0.002 0.000 0.295 623 F C 0.953 176.691 175.800 -0.104 0.000 0.919 623 F CA 0.233 58.103 58.000 -0.217 0.000 1.050 623 F CB -2.079 36.766 39.000 -0.259 0.000 1.040 623 F HN 0.394 nan 8.300 nan 0.000 0.692 624 Q N 0.573 120.419 119.800 0.077 0.000 2.330 624 Q HA 0.319 4.657 4.340 -0.003 0.000 0.279 624 Q C 1.352 177.400 176.000 0.080 0.000 1.024 624 Q CA 1.099 56.954 55.803 0.086 0.000 0.900 624 Q CB 0.867 29.657 28.738 0.087 0.000 1.221 624 Q HN 0.638 nan 8.270 nan 0.000 0.396 625 G N 1.399 110.239 108.800 0.066 0.000 2.148 625 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.254 625 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.254 625 G C -0.212 174.710 174.900 0.038 0.000 0.981 625 G CA 0.175 45.304 45.100 0.048 0.000 0.670 625 G HN 0.469 nan 8.290 nan 0.000 0.528 626 V N 0.817 120.757 119.914 0.042 0.000 2.378 626 V HA 0.408 4.527 4.120 -0.003 0.000 0.288 626 V C 0.633 176.711 176.094 -0.028 0.000 1.016 626 V CA -1.310 60.989 62.300 -0.001 0.000 0.840 626 V CB 1.625 33.441 31.823 -0.010 0.000 0.994 626 V HN 0.320 nan 8.190 nan 0.000 0.431 627 K N 3.098 123.473 120.400 -0.041 0.000 2.436 627 K HA 0.094 4.412 4.320 -0.003 0.000 0.275 627 K C 0.800 177.356 176.600 -0.074 0.000 0.999 627 K CA -0.212 56.051 56.287 -0.039 0.000 0.980 627 K CB 0.466 32.944 32.500 -0.036 0.000 0.919 627 K HN 0.520 nan 8.250 nan 0.000 0.484 628 N N 2.192 120.865 118.700 -0.046 0.000 2.060 628 N HA -0.203 4.535 4.740 -0.003 0.000 0.195 628 N C 1.061 176.511 175.510 -0.100 0.000 1.028 628 N CA 1.401 54.415 53.050 -0.060 0.000 0.861 628 N CB -0.204 38.275 38.487 -0.013 0.000 1.029 628 N HN 0.494 nan 8.380 nan 0.000 0.428 629 N N 0.735 119.387 118.700 -0.080 0.000 2.289 629 N HA -0.101 4.638 4.740 -0.003 0.000 0.184 629 N C 0.722 176.165 175.510 -0.112 0.000 1.016 629 N CA 0.834 53.831 53.050 -0.087 0.000 0.872 629 N CB -0.185 38.265 38.487 -0.063 0.000 0.973 629 N HN 0.348 nan 8.380 nan 0.000 0.433 630 D N 0.682 121.007 120.400 -0.126 0.000 2.103 630 D HA -0.037 4.601 4.640 -0.003 0.000 0.199 630 D C 2.173 178.334 176.300 -0.233 0.000 0.978 630 D CA 0.405 54.316 54.000 -0.148 0.000 0.829 630 D CB -0.428 40.296 40.800 -0.127 0.000 0.981 630 D HN -0.084 nan 8.370 nan 0.000 0.464 631 V N 2.694 122.406 119.914 -0.337 0.000 2.311 631 V HA -0.293 3.825 4.120 -0.003 0.000 0.256 631 V C 2.581 178.430 176.094 -0.409 0.000 1.077 631 V CA 1.921 63.869 62.300 -0.586 0.000 1.067 631 V CB -0.782 30.641 31.823 -0.666 0.000 0.659 631 V HN 0.342 nan 8.190 nan 0.000 0.451 632 I N -0.875 119.543 120.570 -0.254 0.000 2.394 632 I HA -0.020 4.148 4.170 -0.003 0.000 0.251 632 I C 2.241 178.275 176.117 -0.139 0.000 1.136 632 I CA 2.025 63.216 61.300 -0.182 0.000 1.425 632 I CB -0.904 37.008 38.000 -0.148 0.000 1.079 632 I HN 0.213 nan 8.210 nan 0.000 0.425 633 G N 0.894 109.610 108.800 -0.139 0.000 2.395 633 G HA2 -0.065 3.894 3.960 -0.003 0.000 0.214 633 G HA3 -0.065 3.894 3.960 -0.003 0.000 0.214 633 G C 1.758 176.602 174.900 -0.094 0.000 1.177 633 G CA 0.233 45.273 45.100 -0.100 0.000 0.794 633 G HN 0.287 nan 8.290 nan 0.000 0.532 634 R N -0.030 120.387 120.500 -0.138 0.000 2.112 634 R HA -0.078 4.260 4.340 -0.003 0.000 0.242 634 R C 2.526 178.786 176.300 -0.066 0.000 1.137 634 R CA 1.575 57.602 56.100 -0.122 0.000 0.944 634 R CB -0.539 29.634 30.300 -0.212 0.000 0.857 634 R HN 0.350 nan 8.270 nan 0.000 0.435 635 I N 0.362 120.888 120.570 -0.075 0.000 2.286 635 I HA -0.234 3.935 4.170 -0.003 0.000 0.248 635 I C 2.354 178.541 176.117 0.116 0.000 1.115 635 I CA 1.178 62.510 61.300 0.054 0.000 1.392 635 I CB -0.267 37.781 38.000 0.078 0.000 1.065 635 I HN 0.201 nan 8.210 nan 0.000 0.418 636 E N 1.461 121.697 120.200 0.061 0.000 2.219 636 E HA -0.218 4.131 4.350 -0.003 0.000 0.198 636 E C 1.191 177.772 176.600 -0.032 0.000 0.998 636 E CA 1.367 57.796 56.400 0.049 0.000 0.818 636 E CB -0.180 29.521 29.700 0.001 0.000 0.741 636 E HN 0.508 nan 8.360 nan 0.000 0.477 637 N N -1.368 117.321 118.700 -0.018 0.000 2.276 637 N HA 0.147 4.885 4.740 -0.003 0.000 0.212 637 N C 0.359 175.865 175.510 -0.007 0.000 1.127 637 N CA 0.246 53.278 53.050 -0.029 0.000 0.834 637 N CB 0.854 39.324 38.487 -0.029 0.000 1.014 637 N HN 0.260 nan 8.380 nan 0.000 0.491 638 G N 1.219 110.031 108.800 0.021 0.000 2.179 638 G HA2 -0.282 3.677 3.960 -0.003 0.000 0.260 638 G HA3 -0.282 3.677 3.960 -0.003 0.000 0.260 638 G C -0.124 174.813 174.900 0.062 0.000 0.977 638 G CA -0.045 45.084 45.100 0.049 0.000 0.641 638 G HN 0.402 nan 8.290 nan 0.000 0.533 639 E N 0.295 120.524 120.200 0.048 0.000 2.343 639 E HA 0.657 5.005 4.350 -0.003 0.000 0.269 639 E C 0.575 177.199 176.600 0.040 0.000 1.047 639 E CA -0.403 56.023 56.400 0.043 0.000 0.874 639 E CB 0.738 30.454 29.700 0.026 0.000 1.033 639 E HN 0.178 nan 8.360 nan 0.000 0.409 640 R N 1.030 121.537 120.500 0.013 0.000 2.869 640 R HA 0.452 4.790 4.340 -0.003 0.000 0.263 640 R C -0.630 175.548 176.300 -0.204 0.000 1.066 640 R CA -1.060 54.967 56.100 -0.121 0.000 0.960 640 R CB 0.523 30.815 30.300 -0.013 0.000 1.221 640 R HN 0.424 nan 8.270 nan 0.000 0.474 641 L N 3.780 124.658 121.223 -0.575 0.000 2.456 641 L HA 0.215 4.553 4.340 -0.003 0.000 0.272 641 L C -1.542 175.301 176.870 -0.045 0.000 1.189 641 L CA -1.323 53.115 54.840 -0.670 0.000 0.846 641 L CB 0.242 41.373 42.059 -1.548 0.000 1.111 641 L HN 0.260 nan 8.230 nan 0.000 0.475 642 P HA -0.060 nan 4.420 nan 0.000 0.271 642 P C -0.586 176.812 177.300 0.164 0.000 1.233 642 P CA -0.448 62.735 63.100 0.139 0.000 0.789 642 P CB 0.607 32.377 31.700 0.116 0.000 0.951 643 M N 2.985 122.366 119.600 -0.366 0.000 2.251 643 M HA 0.172 4.651 4.480 -0.003 0.000 0.346 643 M C -2.032 174.117 176.300 -0.252 0.000 1.499 643 M CA -1.835 52.998 55.300 -0.779 0.000 1.128 643 M CB 0.196 32.077 32.600 -1.199 0.000 1.809 643 M HN 0.144 nan 8.290 nan 0.000 0.464 644 P HA 0.141 nan 4.420 nan 0.000 0.265 644 P C -2.729 174.468 177.300 -0.172 0.000 1.193 644 P CA -0.820 62.139 63.100 -0.236 0.000 0.765 644 P CB -0.548 30.901 31.700 -0.419 0.000 0.823 645 P HA -0.035 nan 4.420 nan 0.000 0.268 645 P C 0.246 177.508 177.300 -0.063 0.000 1.204 645 P CA 0.418 63.471 63.100 -0.078 0.000 0.768 645 P CB 0.188 31.861 31.700 -0.045 0.000 0.842 646 N N -1.724 116.947 118.700 -0.049 0.000 2.967 646 N HA -0.154 4.585 4.740 -0.003 0.000 0.212 646 N C 0.300 175.783 175.510 -0.045 0.000 0.884 646 N CA 0.808 53.839 53.050 -0.032 0.000 1.030 646 N CB -2.428 36.056 38.487 -0.005 0.000 1.018 646 N HN 0.620 nan 8.380 nan 0.000 0.596 647 C N 4.440 123.698 119.300 -0.070 0.000 2.634 647 C HA 0.344 4.802 4.460 -0.003 0.000 0.418 647 C C -1.814 173.162 174.990 -0.023 0.000 1.373 647 C CA -0.906 58.078 59.018 -0.057 0.000 1.756 647 C CB -0.131 27.569 27.740 -0.067 0.000 2.589 647 C HN 0.266 nan 8.230 nan 0.000 0.602 648 P HA 0.312 nan 4.420 nan 0.000 0.293 648 P C -1.975 175.347 177.300 0.036 0.000 1.300 648 P CA -1.533 61.571 63.100 0.006 0.000 0.792 648 P CB 0.826 32.523 31.700 -0.004 0.000 0.925 649 P HA -0.287 nan 4.420 nan 0.000 0.220 649 P C 1.432 178.780 177.300 0.080 0.000 1.155 649 P CA 2.327 65.478 63.100 0.086 0.000 0.880 649 P CB -0.913 30.821 31.700 0.056 0.000 0.790 650 T N -1.590 112.986 114.554 0.037 0.000 2.699 650 T HA -0.218 4.130 4.350 -0.003 0.000 0.268 650 T C 1.819 176.521 174.700 0.003 0.000 1.036 650 T CA 1.497 63.605 62.100 0.014 0.000 1.147 650 T CB -1.287 67.583 68.868 0.003 0.000 0.862 650 T HN 0.014 nan 8.240 nan 0.000 0.446 651 L N -0.142 121.091 121.223 0.017 0.000 2.027 651 L HA 0.087 4.425 4.340 -0.003 0.000 0.206 651 L C 2.415 179.282 176.870 -0.004 0.000 1.074 651 L CA 1.503 56.343 54.840 0.000 0.000 0.745 651 L CB -1.050 41.013 42.059 0.007 0.000 0.898 651 L HN 0.298 nan 8.230 nan 0.000 0.433 652 Y N -0.604 119.663 120.300 -0.055 0.000 2.274 652 Y HA -0.234 4.314 4.550 -0.004 0.000 0.290 652 Y C 2.862 178.719 175.900 -0.071 0.000 1.145 652 Y CA 1.618 59.691 58.100 -0.045 0.000 1.203 652 Y CB -0.578 37.886 38.460 0.008 0.000 0.984 652 Y HN 0.354 nan 8.280 nan 0.000 0.533 653 S N -0.430 115.197 115.700 -0.122 0.000 2.368 653 S HA -0.180 4.288 4.470 -0.003 0.000 0.225 653 S C 2.040 176.485 174.600 -0.258 0.000 1.030 653 S CA 1.379 59.467 58.200 -0.187 0.000 0.999 653 S CB -0.690 62.472 63.200 -0.062 0.000 0.844 653 S HN 0.474 nan 8.310 nan 0.000 0.459 654 L N 1.509 122.608 121.223 -0.207 0.000 2.046 654 L HA 0.036 4.374 4.340 -0.003 0.000 0.208 654 L C 2.308 178.948 176.870 -0.383 0.000 1.077 654 L CA 1.868 56.579 54.840 -0.216 0.000 0.747 654 L CB -0.624 41.363 42.059 -0.121 0.000 0.896 654 L HN 0.399 nan 8.230 nan 0.000 0.432 655 M N -1.252 118.036 119.600 -0.521 0.000 2.086 655 M HA -0.202 4.276 4.480 -0.003 0.000 0.261 655 M C 2.154 177.674 176.300 -1.300 0.000 1.067 655 M CA 2.338 57.074 55.300 -0.940 0.000 1.116 655 M CB -1.085 30.983 32.600 -0.887 0.000 1.348 655 M HN 0.489 nan 8.290 nan 0.000 0.407 656 T N -1.043 112.954 114.554 -0.927 0.000 2.759 656 T HA -0.165 4.183 4.350 -0.003 0.000 0.269 656 T C 1.733 176.199 174.700 -0.389 0.000 1.042 656 T CA 1.375 63.144 62.100 -0.552 0.000 1.140 656 T CB -0.395 68.229 68.868 -0.406 0.000 0.864 656 T HN 0.368 nan 8.240 nan 0.000 0.455 657 K N 0.170 120.346 120.400 -0.372 0.000 2.057 657 K HA -0.014 4.305 4.320 -0.003 0.000 0.207 657 K C 2.526 178.966 176.600 -0.266 0.000 1.049 657 K CA 1.446 57.591 56.287 -0.237 0.000 0.931 657 K CB -0.524 31.864 32.500 -0.186 0.000 0.714 657 K HN 0.421 nan 8.250 nan 0.000 0.440 658 C N -0.227 118.790 119.300 -0.471 0.000 2.419 658 C HA -0.091 4.367 4.460 -0.003 0.000 0.283 658 C C 1.275 176.007 174.990 -0.429 0.000 1.373 658 C CA 0.101 58.839 59.018 -0.466 0.000 1.781 658 C CB -0.828 26.527 27.740 -0.641 0.000 1.886 658 C HN 0.568 nan 8.230 nan 0.000 0.520 659 W N 0.888 121.928 121.300 -0.434 0.000 3.194 659 W HA 0.533 5.192 4.660 -0.002 0.000 0.408 659 W C 0.828 177.275 176.519 -0.119 0.000 1.072 659 W CA -1.293 55.589 57.345 -0.772 0.000 1.953 659 W CB -1.181 27.694 29.460 -0.975 0.000 1.091 659 W HN 0.194 nan 8.180 nan 0.000 0.699 660 A N 0.575 123.515 122.820 0.201 0.000 2.546 660 A HA -0.062 4.256 4.320 -0.003 0.000 0.243 660 A C 0.770 178.648 177.584 0.489 0.000 1.063 660 A CA 0.187 52.390 52.037 0.277 0.000 0.757 660 A CB 0.233 19.329 19.000 0.161 0.000 0.991 660 A HN 0.377 nan 8.150 nan 0.000 0.503 661 Y N 1.989 122.483 120.300 0.325 0.000 2.163 661 Y HA -0.095 4.453 4.550 -0.003 0.000 0.288 661 Y C 1.174 177.167 175.900 0.154 0.000 1.136 661 Y CA 1.915 60.176 58.100 0.268 0.000 1.147 661 Y CB 0.170 38.727 38.460 0.161 0.000 0.987 661 Y HN 0.704 nan 8.280 nan 0.000 0.509 662 D N 1.761 122.377 120.400 0.361 0.000 2.363 662 D HA 0.001 4.639 4.640 -0.003 0.000 0.263 662 D C -1.742 174.637 176.300 0.130 0.000 1.258 662 D CA -1.879 52.251 54.000 0.216 0.000 0.907 662 D CB 1.155 42.061 40.800 0.178 0.000 1.107 662 D HN 0.161 nan 8.370 nan 0.000 0.495 663 P HA -0.195 nan 4.420 nan 0.000 0.217 663 P C 1.204 178.537 177.300 0.055 0.000 1.148 663 P CA 1.096 64.229 63.100 0.055 0.000 0.828 663 P CB -0.033 31.672 31.700 0.008 0.000 0.783 664 S N -0.866 114.863 115.700 0.048 0.000 2.515 664 S HA -0.019 4.450 4.470 -0.003 0.000 0.231 664 S C 1.876 176.497 174.600 0.034 0.000 0.987 664 S CA 0.353 58.574 58.200 0.034 0.000 0.936 664 S CB -0.742 62.476 63.200 0.029 0.000 0.766 664 S HN 0.143 nan 8.310 nan 0.000 0.528 665 R N 0.473 121.003 120.500 0.051 0.000 2.300 665 R HA 0.273 4.611 4.340 -0.003 0.000 0.199 665 R C 0.399 176.713 176.300 0.025 0.000 0.920 665 R CA -0.051 56.074 56.100 0.042 0.000 1.046 665 R CB 0.185 30.524 30.300 0.064 0.000 0.984 665 R HN 0.347 nan 8.270 nan 0.000 0.493 666 R N 1.843 122.359 120.500 0.027 0.000 2.490 666 R HA 0.157 4.495 4.340 -0.003 0.000 0.280 666 R C -2.148 174.123 176.300 -0.049 0.000 1.077 666 R CA -1.665 54.428 56.100 -0.010 0.000 1.065 666 R CB 0.172 30.482 30.300 0.017 0.000 1.003 666 R HN -0.039 nan 8.270 nan 0.000 0.470 667 P HA 0.027 nan 4.420 nan 0.000 0.269 667 P C -0.671 176.548 177.300 -0.135 0.000 1.215 667 P CA -0.103 62.944 63.100 -0.089 0.000 0.780 667 P CB 0.623 32.268 31.700 -0.092 0.000 0.898 668 R N 1.004 121.450 120.500 -0.090 0.000 2.582 668 R HA 0.157 4.496 4.340 -0.003 0.000 0.271 668 R C 1.310 177.549 176.300 -0.102 0.000 1.078 668 R CA -0.342 55.704 56.100 -0.089 0.000 1.127 668 R CB -0.420 29.876 30.300 -0.007 0.000 1.038 668 R HN 0.445 nan 8.270 nan 0.000 0.500 669 F N 0.593 120.524 119.950 -0.031 0.000 2.202 669 F HA -0.222 4.303 4.527 -0.004 0.000 0.301 669 F C 2.617 178.383 175.800 -0.057 0.000 1.082 669 F CA 1.824 59.774 58.000 -0.083 0.000 1.313 669 F CB -0.507 38.414 39.000 -0.131 0.000 1.024 669 F HN 0.541 nan 8.300 nan 0.000 0.495 670 T N -1.142 113.506 114.554 0.156 0.000 2.833 670 T HA -0.232 4.117 4.350 -0.003 0.000 0.269 670 T C 1.950 176.701 174.700 0.084 0.000 1.054 670 T CA 1.765 63.927 62.100 0.104 0.000 1.135 670 T CB -0.144 68.773 68.868 0.081 0.000 0.869 670 T HN 0.291 nan 8.240 nan 0.000 0.466 671 E N 0.233 120.468 120.200 0.059 0.000 2.122 671 E HA 0.103 4.452 4.350 -0.003 0.000 0.190 671 E C 2.168 178.803 176.600 0.058 0.000 0.977 671 E CA 0.633 57.060 56.400 0.045 0.000 0.820 671 E CB -0.534 29.175 29.700 0.016 0.000 0.770 671 E HN 0.524 nan 8.360 nan 0.000 0.462 672 L N 0.819 122.078 121.223 0.059 0.000 2.013 672 L HA -0.268 4.070 4.340 -0.003 0.000 0.212 672 L C 2.693 179.658 176.870 0.159 0.000 1.073 672 L CA 1.967 56.869 54.840 0.104 0.000 0.753 672 L CB -0.594 41.541 42.059 0.128 0.000 0.890 672 L HN 0.199 nan 8.230 nan 0.000 0.432 673 K N 0.056 120.552 120.400 0.160 0.000 2.015 673 K HA -0.272 4.046 4.320 -0.003 0.000 0.216 673 K C 2.093 178.853 176.600 0.267 0.000 1.052 673 K CA 1.920 58.339 56.287 0.220 0.000 0.937 673 K CB -0.209 32.381 32.500 0.151 0.000 0.719 673 K HN 0.309 nan 8.250 nan 0.000 0.446 674 A N 0.983 123.902 122.820 0.165 0.000 1.933 674 A HA -0.186 4.132 4.320 -0.003 0.000 0.218 674 A C 2.092 179.719 177.584 0.072 0.000 1.175 674 A CA 1.322 53.424 52.037 0.110 0.000 0.628 674 A CB -0.450 18.596 19.000 0.076 0.000 0.814 674 A HN 0.425 nan 8.150 nan 0.000 0.444 675 Q N -0.206 119.638 119.800 0.073 0.000 2.002 675 Q HA -0.145 4.194 4.340 -0.003 0.000 0.204 675 Q C 2.211 178.241 176.000 0.050 0.000 0.988 675 Q CA 1.440 57.271 55.803 0.047 0.000 0.843 675 Q CB -0.588 28.174 28.738 0.040 0.000 0.908 675 Q HN 0.697 nan 8.270 nan 0.000 0.420 676 L N 0.605 121.892 121.223 0.106 0.000 2.127 676 L HA -0.201 4.138 4.340 -0.003 0.000 0.211 676 L C 2.695 179.563 176.870 -0.002 0.000 1.089 676 L CA 0.921 55.831 54.840 0.116 0.000 0.757 676 L CB -0.376 41.847 42.059 0.273 0.000 0.899 676 L HN 0.217 nan 8.230 nan 0.000 0.434 677 S N -0.613 115.055 115.700 -0.055 0.000 2.345 677 S HA -0.200 4.268 4.470 -0.003 0.000 0.220 677 S C 2.141 176.647 174.600 -0.156 0.000 1.031 677 S CA 2.052 60.096 58.200 -0.259 0.000 0.996 677 S CB -0.279 62.801 63.200 -0.201 0.000 0.882 677 S HN 0.647 nan 8.310 nan 0.000 0.445 678 T N 0.665 115.174 114.554 -0.074 0.000 2.746 678 T HA -0.035 4.313 4.350 -0.003 0.000 0.267 678 T C 1.824 176.493 174.700 -0.051 0.000 1.039 678 T CA 1.492 63.559 62.100 -0.054 0.000 1.142 678 T CB -0.869 67.983 68.868 -0.027 0.000 0.866 678 T HN 0.436 nan 8.240 nan 0.000 0.444 679 I N 0.966 121.512 120.570 -0.039 0.000 2.194 679 I HA -0.152 4.016 4.170 -0.003 0.000 0.246 679 I C 2.478 178.566 176.117 -0.049 0.000 1.093 679 I CA 1.345 62.626 61.300 -0.032 0.000 1.355 679 I CB -0.490 37.502 38.000 -0.013 0.000 1.046 679 I HN 0.218 nan 8.210 nan 0.000 0.413 680 L N 0.577 121.753 121.223 -0.078 0.000 2.005 680 L HA -0.165 4.173 4.340 -0.003 0.000 0.207 680 L C 2.439 179.254 176.870 -0.091 0.000 1.072 680 L CA 1.898 56.679 54.840 -0.097 0.000 0.744 680 L CB -0.731 41.233 42.059 -0.158 0.000 0.895 680 L HN 0.100 nan 8.230 nan 0.000 0.433 681 E N -0.021 120.119 120.200 -0.100 0.000 2.118 681 E HA -0.275 4.073 4.350 -0.003 0.000 0.195 681 E C 2.029 178.598 176.600 -0.052 0.000 0.992 681 E CA 1.334 57.688 56.400 -0.077 0.000 0.804 681 E CB -0.260 29.395 29.700 -0.075 0.000 0.741 681 E HN 0.684 nan 8.360 nan 0.000 0.458 682 E N 1.422 121.594 120.200 -0.046 0.000 2.058 682 E HA -0.239 4.110 4.350 -0.003 0.000 0.194 682 E C 1.997 178.578 176.600 -0.031 0.000 0.997 682 E CA 1.871 58.251 56.400 -0.033 0.000 0.801 682 E CB -0.155 29.529 29.700 -0.027 0.000 0.746 682 E HN 0.135 nan 8.360 nan 0.000 0.450 683 E N 0.446 120.625 120.200 -0.036 0.000 2.072 683 E HA -0.137 4.211 4.350 -0.003 0.000 0.191 683 E C 1.844 178.424 176.600 -0.033 0.000 0.985 683 E CA 1.507 57.887 56.400 -0.033 0.000 0.801 683 E CB -0.055 29.622 29.700 -0.038 0.000 0.750 683 E HN 0.235 nan 8.360 nan 0.000 0.452 684 K N -0.337 120.039 120.400 -0.040 0.000 2.026 684 K HA -0.075 4.243 4.320 -0.003 0.000 0.208 684 K C 1.989 178.573 176.600 -0.027 0.000 1.048 684 K CA 1.393 57.658 56.287 -0.036 0.000 0.929 684 K CB -0.701 31.773 32.500 -0.044 0.000 0.713 684 K HN 0.290 nan 8.250 nan 0.000 0.439 685 L N 2.579 123.785 121.223 -0.028 0.000 2.962 685 L HA -0.084 4.254 4.340 -0.003 0.000 0.263 685 L C 0.324 177.184 176.870 -0.017 0.000 1.152 685 L CA 0.688 55.515 54.840 -0.021 0.000 0.954 685 L CB -2.029 40.016 42.059 -0.022 0.000 1.213 685 L HN 0.265 nan 8.230 nan 0.000 0.422 686 Q N 0.000 119.790 119.800 -0.017 0.000 2.315 686 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 686 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 686 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 686 Q HN 0.000 nan 8.270 nan 0.000 0.481